******************************************************************************* * PPPPPPP HH HH AA SSSSS EEEEEEEE * * PPPPPPPP HH HH AAAA SSSSSSS EEEEEEEE / * * PP PP HH HH AAAA SS SS EE // 0000 * * PP PP HH HH AA AA SS EE // 000 000 * * PP PP HH HH AA AA SSS EE / 00 00 * * PPPPPPPP HHHHHHHHH AA AA SSSSS EEEEEEEE // 00 00 * * PPPPPPP HHHHHHHHH AA AA SSSS EEEEEEEE / 00 00 * * PP HH HH AA AA SSS EE / 00 00 * * PP HH HH AAAAAAAA SS EE / 00 00 * * PP HH HH AAAAAAAAAA SS SSS EE // 00 00 * * PP HH HH AA AA SSSSSSS EEEEEEEE / 000000 * * PP HH HH AA AA SSSSS EEEEEEEE // 0000 * ******************************************************************************* program start 15:44:42 08/11/2015 npes = 20 << m_Parallel_get_nproc_from_arg>> nrank_e = 20 nrank_k = 1 Revision: 375 -- ORG_Parallel -- @(#)system=linux phaseUnif --- << CPP options defined in the makefile >> -- Parallization: OpenMP and MPI MGS = TRANSPOSE FFT WF = FFTW3 FFT CD = FFTW3 NO_MGS_DGEMM is not defined NO_NONLOCAL_DGEMM is not defined NO_NONLOCAL_RMM_DGEMM is not defined NO_SUBMAT_DGEMM is not defined NO_FORCE_DGEMM is not defined NO_MATDIAGON_DGEMM is not defined LMM_PREVIOUS is not defined ---------------------------------------------- FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = F file_existance_contfiles = F file_existance_nfcntn_bin = F file_existance_contfiles = F file_existance_nfzaj = F file_existance_contfiles = F file_existance_nfchgt = F file_existance_contfiles = F --- existance check of continue files --- F_CNTN (= ./continue.data ) not existing F_CNTN_BIN (= ./continue_bin.data ) not existing F_ZAJ (= ./nfzaj.data ) not existing F_CHGT (= ./nfchgt.data ) not existing contfiles (= continue files ) not existing 3contfiles (= 3continue files ) not existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , newly opened F_ENF = ./nfefn.data , newly opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** contents of the input parameter file : ./nfinp.data control{ condition = initial max_iteration = 1000000000 max_mdstep = 200 cpumax = 100000000 day } accuracy{ ksampling{ mesh{ nx = 2 ny = 4 nz = 1 } } cutoff_wf = 16 rydberg cutoff_cd = 64 rydberg scf_convergence{ delta_total_energy = 1e-10 hartree succession = 1 } force_convergence{ max_force = 0.001 hartree/bohr } num_bands = 48 } structure{ element_list{ #tag element atomicnumber mass zeta deviation Si 14 51196.4212 0.0 1.83 } atom_list{ atoms{ #units angstrom #tag element rx ry rz mobile weight Si 0.34138 0.75 0.24761092451647998 on 1 Si 0.632536355 0.75 0.2280626936336 on 1 Si 0.26229 0.25 0.1923676240414611 on 1 Si 0.73763 0.25 0.19234807581057822 on 1 Si 0.0 0.25 0.14095577681948673 on 1 Si 0.5 0.25 0.1331364844663347 on 1 Si 0.0 0.75 0.08407694102726687 on 1 Si 0.5 0.75 0.08004348938843263 on 1 Si 0.25 0.75 0.028025647009088956 on 1 Si 0.75 0.75 0.028025647009088956 on 1 Si 0.65862 0.25 0.7523890754835201 on 1 Si 0.367463645 0.25 0.7719373063664 on 1 Si 0.73771 0.75 0.807632375958539 on 1 Si 0.26237 0.75 0.8076519241894218 on 1 Si 0.0 0.75 0.8590442231805133 on 1 Si 0.5 0.75 0.8668635155336654 on 1 Si 0.0 0.25 0.9159230589727332 on 1 Si 0.5 0.25 0.9199565106115674 on 1 Si 0.75 0.25 0.971974352990911 on 1 Si 0.25 0.25 0.971974352990911 on 1 } coordinate_system = internal } unit_cell{ #units angstrom a_vector = 7.679420223 0.00 0.00 b_vector = 0.00 3.8397101115 0.00 c_vector = 0.00 0.00 25.00 } symmetry{ tspace{ lattice_system = primitive } sw_inversion = on method = automatic } unit_cell_type = bravais } structure_evolution{ method = bfgs gdiis{ c_forc2gdiis = 0.05 initial_method = cg } stress{ sw_stress = on } lattice{ sw_optimize_lattice = on } predictor{ sw_charge_predictor = on sw_extrapolate_charge = on sw_wf_predictor = on } } wavefunction_solver{ solvers{ #tag sol till_n prec cmix submat mddavidson 2 on 1 on rmm3 -1 on 1 on } rmm{ edelta_change_to_rmm = 1e-3 } } charge_mixing{ mixing_methods{ #tag no method rmxs rmxe istr nbmix update 1 pulay 0.40 0.40 3 15 RENEW } } printoutlevel{ base = 1 } !** !** driver = general !** condition = initial icond = 0 !** continuation_using_ppdata = 0 !** sw_use_wfred = 0 !** sw_ekzaj = 0 !** cpumax = 8640000000000.00000000 (sec) !** max_iteration = 1000000000 !** nfstopcheck = 1 !** multiple_replica_mode = 0 !** sw_ekzaj = 0 !** gmax = 4.0000 !** gmaxp = 8.0000 !** fftsize_factor_gmaxp = 1.0000 !** gmaxp_reduced = 8.0000 tag_succession is found, iret(succession) = 1 !** initial_chg = !** --- parameters for force_convergence -- !** forccr (=max_force) = 0.10000000D-02 !** force_error_check_mode = OFF !** max_force_edelta_i = 0.10000000D+02 !## evaluating energy before charge construction is 0 !** nonlocal potential in real space : 0 !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4330 0.0000 0.0000 14.5120 0.0000 0.0000 0.0000 0.8659 0.0000 0.0000 7.2560 0.0000 0.0000 0.0000 0.1330 0.0000 0.0000 47.2431 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.51200 a2= 7.25600 a3= 47.24315 a.u. a = 90.00000 b = 90.00000 g = 90.00000 deg. axis angle 18.95422 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4330 0.0000 0.0000 14.5120 0.0000 0.0000 0.0000 0.8659 0.0000 0.0000 7.2560 0.0000 0.0000 0.0000 0.1330 0.0000 0.0000 47.2431 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.954106560 5.442000000 11.697920000 0.000000000 2 9.179367584 5.442000000 10.774400000 0.000000000 3 3.806352480 1.814000000 9.088052480 0.000000000 4 10.704486560 1.814000000 9.087128960 0.000000000 5 0.000000000 1.814000000 6.659194880 0.000000000 6 7.256000000 1.814000000 6.289786880 0.000000000 7 0.000000000 5.442000000 3.972059520 0.000000000 8 7.256000000 5.442000000 3.781506560 0.000000000 9 3.628000000 5.442000000 1.324019840 0.000000000 10 10.884000000 5.442000000 1.324019840 0.000000000 11 9.557893440 1.814000000 35.545229804 0.000000000 12 5.332632416 1.814000000 36.468749804 0.000000000 13 10.705647520 5.442000000 38.155097324 0.000000000 14 3.807513440 5.442000000 38.156020844 0.000000000 15 0.000000000 5.442000000 40.583954924 0.000000000 16 7.256000000 5.442000000 40.953362924 0.000000000 17 0.000000000 1.814000000 43.271090284 0.000000000 18 7.256000000 1.814000000 43.461643244 0.000000000 19 10.884000000 1.814000000 45.919129964 0.000000000 20 3.628000000 1.814000000 45.919129964 0.000000000 === Symmetrized internal coordinates === 1 0.341380000 0.750000000 0.247610925 2 0.632536355 0.750000000 0.228062694 3 0.262290000 0.250000000 0.192367624 4 0.737630000 0.250000000 0.192348076 5 0.000000000 0.250000000 0.140955777 6 0.500000000 0.250000000 0.133136484 7 0.000000000 0.750000000 0.084076941 8 0.500000000 0.750000000 0.080043489 9 0.250000000 0.750000000 0.028025647 10 0.750000000 0.750000000 0.028025647 11 0.658620000 0.250000000 0.752389075 12 0.367463645 0.250000000 0.771937306 13 0.737710000 0.750000000 0.807632376 14 0.262370000 0.750000000 0.807651924 15 0.000000000 0.750000000 0.859044223 16 0.500000000 0.750000000 0.866863516 17 0.000000000 0.250000000 0.915923059 18 0.500000000 0.250000000 0.919956511 19 0.750000000 0.250000000 0.971974353 20 0.250000000 0.250000000 0.971974353 === Lattice parameters === a ,b ,c = 14.51200000 7.25600000 47.24314980 Bohr alpha,beta,gamma = 90.00000000 90.00000000 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 3.6280 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 3.6280 0.0000 -1.0000 0.0000 0.5000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 61 KNXP,KNYP,KNZP = 19 10 61 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 61 --- fft_box_size <> --- WF 40 20 128 CD 40 20 128 !pwBS kg0, kg, kgp = 5379 43063 43063 !pwBS kgp_reduced = 43063 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 43063 !kgp = 43063 !kgp_reduced = 43063 !|| ista_kngp, iend_kngp = 1, 2154, mp_kngp = 2154, kngp = 43063 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 285 n_rGpv = 19 10 61 mmdim = 38 20 122 !pwBS: g_list size = 38 20 122 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 107520 FFT box adjustable dimension = 42 20 128 FFT box real dimension = 40 20 128 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 107520 FFT box adjustable dimension = 42 20 128 FFT box real dimension = 40 20 128 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 107520 FFT box adjustable dimension = 42 20 128 !(init_fft_coef_WF) nl, nm, nn = 40 20 128 !(init_fft_coef_WF) plan_WF(1:2) = 52339072 52346432 !(CDFFT_setup) nl, nm, nn = 40 20 128 !(CDFFT_setup) plan_CD(1:2) = 52369344 52392192 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 0.1082 0.3247 0.0665 0.2500 0.3750 0.5000 0.5000 2 0.1082 0.1082 0.0665 0.2500 0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5390 5390 6552 !# JJT(=sum(iba)) = 10728 MEAN GRV = 3.99928427 !# pwbs kg_gamma = 0 ! iba( 1) = 5338, nbase( 5338, 1) = 6552 ! iba( 2) = 5390, nbase( 5390, 2) = 6050 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2154, mp_kgpm = 2154, kgpm = 43063 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 107520 53760 <> !|| ista_fftph, iend_fftph = 1 2688 <> !|| nfftp = 107520 <> !|| ik = 1 iba( 1) = 5338 <> !|| ik = 2 iba( 2) = 5390 <> F_POT(nfpp) = ./Si_ggapbe_nc_01.pp !PP CHECKING POTENTIAL FILE 37 !PP PP type --> GNCPP2 , is_gncpp = 2 !PP natomn, fval, iloc, itpcc = 14.000000 4.000000 3 0 !CtrlP -- xctype is set to be ggapbe !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.001919315582 !PP TOTAL ENERGY CORRECTION FROM PS = -0.1919315582D-02 alf = 2.166667 aamin = 13.000000 ! kg = 43063 newldg = 14311 Ewald sum = 0.241387056888D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) Charge density initialization: Gauss distrib func <<< modified_gram_schmidt_norm_conserve >>> ! nblocksize_mgs_is_given is fault ! NB(=nblocksize_mgs) (mgs_4_each_k_G) = 8 !ibsize(=nblocksize_betar_w) (m_ES_betar_dot_WFs_4_each_k) = 32 ia_i, ia_f, msize = 1 20 80 mype = 0 msizemax, natm_redmax = 80 20 n_sub_names = 14 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.92000 1 1 2 8 m_XC_cal_potential 0.19400 1 2 3 2 m_PP_vanderbilt_type 0.12000 2 3 4 10 modified_gram_schmidt 0.04400 2 4 5 4 m_PP_local_part 0.03600 1 5 6 11 betar_dot_Psi 0.02000 2 6 7 9 m_ESlhxc_potential 0.01600 1 7 8 1 m_IS_symm_check_of_pos 0.01300 1 8 9 12 energy_eigen_values 0.01000 2 9 10 13 m_ES_WF_in_Rspace(1) 0.00500 6 10 11 7 m_CD_initial_CD_by_Gauss_func_kt 0.00400 1 11 12 14 m_ES_sort_eigen_values 0.00100 1 12 <> ---- iteration(total, unitcell, ionic, elelctronic) = 1 1 1 1 ---- !ibsize(=nblocksize_vnonlocal_w) (m_ES_Vnonlocal_W) = 1000 ---- Parameters decided in allocate_matrix of MdDavidson --- -- npartition_david, nblock, np_e = 1 1 3 -- -- ista_e_l, iend_e_l, ielm_e_l -- ( 1) 1 48 48 TOTAL ENERGY FOR 1 -TH ITER= -47.487395696215 edel = -0.474874D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.562822288673 HA= 238.926088940089 XC= -21.807469147574 LO= -575.212227487486 NL= 17.656332822094 EW= 241.387056887988 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1154, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 1) >> no id subroutine name time(sec) r(%) count no(2) 1 16 evolve_WFs_in_subspace 0.21500 29.33 2 1 2 21 evolve_WFs_in_subspace 0.12800 17.46 6 2 3 15 m_ES_Vnonlocal_W 0.06100 8.32 8 3 4 17 decide_correction_vector 0.05800 7.91 6 4 5 20 prepare_Hloc_phi 0.04400 6.00 6 5 6 13 m_ES_WF_in_Rspace(1) 0.03800 5.18 54 6 7 8 m_XC_cal_potential 0.03100 4.23 2 7 8 11 betar_dot_Psi 0.03100 4.23 10 8 9 25 m_CD_mix_pulay 0.02200 3.00 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.01000 1.36 6 10 Total cputime of ( 1 )-th iteration 0.73300 / 2.957 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2 1 1 2 ---- TOTAL ENERGY FOR 2 -TH ITER= -76.189781040381 edel = -0.287024D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.687050649146 HA= 331.761328562705 XC= -24.228721697506 LO= -678.555099375063 NL= 20.758603932349 EW= 241.387056887988 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 251, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 2) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05900 20.92 6 1 2 17 decide_correction_vector 0.05500 19.50 6 2 3 15 m_ES_Vnonlocal_W 0.04700 16.67 8 3 4 20 prepare_Hloc_phi 0.04000 14.18 6 4 5 13 m_ES_WF_in_Rspace(1) 0.03900 13.83 54 5 6 11 betar_dot_Psi 0.03200 11.35 10 6 7 8 m_XC_cal_potential 0.02800 9.93 2 7 8 16 evolve_WFs_in_subspace 0.01300 4.61 2 8 9 22 m_CD_softpart 0.00900 3.19 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.13 6 10 Total cputime of ( 2 )-th iteration 0.28200 / 3.236 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3 1 1 3 ---- TOTAL ENERGY FOR 3 -TH ITER= -77.687314169055 edel = -0.149753D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.649496774726 HA= 335.053696391751 XC= -24.353438775302 LO= -681.059936434757 NL= 19.635810986538 EW= 241.387056887988 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 3) >> no id subroutine name time(sec) r(%) count no(2) 1 17 decide_correction_vector 0.05900 21.61 6 1 2 21 evolve_WFs_in_subspace 0.05800 21.25 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04600 16.85 54 3 4 15 m_ES_Vnonlocal_W 0.04100 15.02 8 4 5 20 prepare_Hloc_phi 0.04000 14.65 6 5 6 11 betar_dot_Psi 0.03500 12.82 10 6 7 8 m_XC_cal_potential 0.02400 8.79 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.49 2 8 9 22 m_CD_softpart 0.00800 2.93 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.56 6 10 Total cputime of ( 3 )-th iteration 0.27300 / 3.509 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4 1 1 4 ---- TOTAL ENERGY FOR 4 -TH ITER= -78.113116347290 edel = -0.425802D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.225402789996 HA= 331.665073383566 XC= -24.255876880350 LO= -677.021212643785 NL= 18.886440115295 EW= 241.387056887988 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5 1 1 5 ---- TOTAL ENERGY FOR 5 -TH ITER= -78.294950723249 edel = -0.181834D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.911748774617 HA= 329.174421977809 XC= -24.145229166663 LO= -674.001243982306 NL= 18.378294785306 EW= 241.387056887988 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 5) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 20.00 6 1 2 17 decide_correction_vector 0.05600 19.31 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 15.17 54 3 4 15 m_ES_Vnonlocal_W 0.04400 15.17 8 4 5 20 prepare_Hloc_phi 0.04200 14.48 6 5 6 11 betar_dot_Psi 0.03200 11.03 10 6 7 8 m_XC_cal_potential 0.02500 8.62 2 7 8 25 m_CD_mix_pulay 0.02000 6.90 1 8 9 16 evolve_WFs_in_subspace 0.01200 4.14 2 9 10 22 m_CD_softpart 0.00800 2.76 1 10 Total cputime of ( 5 )-th iteration 0.29000 / 4.071 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6 1 1 6 ---- TOTAL ENERGY FOR 6 -TH ITER= -78.383676874999 edel = -0.887262D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.278828961471 HA= 327.432720377737 XC= -23.913063483677 LO= -671.123814423728 NL= 17.554702019019 EW= 241.387056887988 PC= 0.000000000000 EN= -0.000107213810 PHYSICALLY CORRECT ENERGY = -78.383623268094 << CPU Time Consumption -- TOP 10 Subroutines ( 6) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05900 21.69 6 1 2 17 decide_correction_vector 0.05600 20.59 6 2 3 15 m_ES_Vnonlocal_W 0.04400 16.18 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04200 15.44 54 4 5 20 prepare_Hloc_phi 0.04100 15.07 6 5 6 11 betar_dot_Psi 0.03200 11.76 10 6 7 8 m_XC_cal_potential 0.02400 8.82 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.15 2 8 9 22 m_CD_softpart 0.00900 3.31 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.21 6 10 Total cputime of ( 6 )-th iteration 0.27200 / 4.343 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7 1 1 7 ---- TOTAL ENERGY FOR 7 -TH ITER= -78.415022698716 edel = -0.313458D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.259738276621 HA= 326.562059345751 XC= -23.905271668650 LO= -670.244649240503 NL= 17.526064773499 EW= 241.387056887988 PC= 0.000000000000 EN= -0.000021073424 PHYSICALLY CORRECT ENERGY = -78.415012162004 ---- iteration(total, unitcell, ionic, elelctronic) = 8 1 1 8 ---- TOTAL ENERGY FOR 8 -TH ITER= -78.460643100891 edel = -0.456204D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.391757701347 HA= 323.611253487561 XC= -23.965409262602 LO= -667.463942926314 NL= 17.578641011127 EW= 241.387056887988 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9 1 1 9 ---- TOTAL ENERGY FOR 9 -TH ITER= -78.478496883747 edel = -0.178538D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.347910412631 HA= 322.865984500203 XC= -23.949335789575 LO= -666.653012861914 NL= 17.522899966920 EW= 241.387056887988 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10 1 1 10 ---- TOTAL ENERGY FOR 10 -TH ITER= -78.530374552985 edel = -0.518777D-01 : SOLVER = SUBMAT + RMM3 KI= 30.180035371711 HA= 321.846285088525 XC= -23.876947720153 LO= -665.483298560736 NL= 17.416673588386 EW= 241.387056887988 PC= 0.000000000000 EN= -0.000179208708 PHYSICALLY CORRECT ENERGY = -78.530284948632 ### Warning(4202): Number of <> = 10, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 10) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 23.43 8 1 2 11 betar_dot_Psi 0.03100 17.71 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 16.57 36 3 4 8 m_XC_cal_potential 0.02400 13.71 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.00 2 5 6 22 m_CD_softpart 0.00800 4.57 1 6 7 12 energy_eigen_values 0.00500 2.86 2 7 8 10 modified_gram_schmidt 0.00200 1.14 2 8 9 23 m_CD_hardpart 0.00100 0.57 1 9 Total cputime of ( 10 )-th iteration 0.17500 / 5.331 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11 1 1 11 ---- TOTAL ENERGY FOR 11 -TH ITER= -78.547727536436 edel = -0.173530D-01 : SOLVER = SUBMAT + RMM3 KI= 30.093647297436 HA= 320.173450951804 XC= -23.844490650761 LO= -663.730554472945 NL= 17.373179349708 EW= 241.387056887988 PC= 0.000000000000 EN= -0.000016899668 PHYSICALLY CORRECT ENERGY = -78.547719086603 ### Warning(4202): Number of <> = 80, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 11) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04200 25.00 8 1 2 11 betar_dot_Psi 0.03100 18.45 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 16.67 36 3 4 8 m_XC_cal_potential 0.02500 14.88 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.33 2 5 6 22 m_CD_softpart 0.00800 4.76 1 6 7 12 energy_eigen_values 0.00600 3.57 2 7 8 10 modified_gram_schmidt 0.00200 1.19 2 8 9 23 m_CD_hardpart 0.00100 0.60 1 9 Total cputime of ( 11 )-th iteration 0.16800 / 5.498 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 12 1 1 12 ---- TOTAL ENERGY FOR 12 -TH ITER= -78.555353657184 edel = -0.762612D-02 : SOLVER = SUBMAT + RMM3 KI= 30.105684877693 HA= 319.884186834096 XC= -23.850093515175 LO= -663.477349161694 NL= 17.395473423751 EW= 241.387056887988 PC= 0.000000000000 EN= -0.000313003843 PHYSICALLY CORRECT ENERGY = -78.555197155262 ### Warning(4202): Number of <> = 3403, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 13 1 1 13 ---- TOTAL ENERGY FOR 13 -TH ITER= -78.568071493728 edel = -0.127178D-01 : SOLVER = SUBMAT + RMM3 KI= 30.109679200766 HA= 318.381193831543 XC= -23.854426518467 LO= -661.988091015615 NL= 17.396887612436 EW= 241.387056887988 PC= 0.000000000000 EN= -0.000371492380 PHYSICALLY CORRECT ENERGY = -78.567885747538 ### Warning(4202): Number of <> = 3940, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 14 1 1 14 ---- TOTAL ENERGY FOR 14 -TH ITER= -78.572664871079 edel = -0.459338D-02 : SOLVER = SUBMAT + RMM3 KI= 30.051776846226 HA= 317.570511966279 XC= -23.829166028917 LO= -661.130149140573 NL= 17.377673334069 EW= 241.387056887988 PC= 0.000000000000 EN= -0.000368736153 PHYSICALLY CORRECT ENERGY = -78.572480503003 ### Warning(4202): Number of <> = 3091, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 15 1 1 15 ---- TOTAL ENERGY FOR 15 -TH ITER= -78.571408842888 edel = 0.125603D-02 : SOLVER = SUBMAT + RMM3 KI= 30.024395659115 HA= 317.057714862978 XC= -23.817210845819 LO= -660.593612127626 NL= 17.370371027064 EW= 241.387056887988 PC= 0.000000000000 EN= -0.000124306588 PHYSICALLY CORRECT ENERGY = -78.571346689594 ### Warning(4202): Number of <> = 5418, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 16 1 1 16 ---- TOTAL ENERGY FOR 16 -TH ITER= -78.576874155518 edel = -0.546531D-02 : SOLVER = SUBMAT + RMM3 KI= 30.022729130004 HA= 316.324590875519 XC= -23.815800626916 LO= -659.860965096050 NL= 17.366064753082 EW= 241.387056887988 PC= 0.000000000000 EN= -0.000550079144 PHYSICALLY CORRECT ENERGY = -78.576599115946 ### Warning(4202): Number of <> = 4173, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 17 1 1 17 ---- TOTAL ENERGY FOR 17 -TH ITER= -78.576034022540 edel = 0.840133D-03 : SOLVER = SUBMAT + RMM3 KI= 30.051739293776 HA= 316.436305264644 XC= -23.830018186227 LO= -659.995691063875 NL= 17.374887151309 EW= 241.387056887988 PC= 0.000000000000 EN= -0.000313370156 PHYSICALLY CORRECT ENERGY = -78.575877337462 ### Warning(4202): Number of <> = 3031, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 18 1 1 18 ---- TOTAL ENERGY FOR 18 -TH ITER= -78.577387172656 edel = -0.135315D-02 : SOLVER = SUBMAT + RMM3 KI= 29.995838000464 HA= 315.932020533362 XC= -23.806083142009 LO= -659.433786917234 NL= 17.348106413869 EW= 241.387056887988 PC= 0.000000000000 EN= -0.000538949097 PHYSICALLY CORRECT ENERGY = -78.577117698108 ### Warning(4202): Number of <> = 994, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 19 1 1 19 ---- TOTAL ENERGY FOR 19 -TH ITER= -78.578263707228 edel = -0.876535D-03 : SOLVER = SUBMAT + RMM3 KI= 30.015677289094 HA= 316.229282604490 XC= -23.815011722935 LO= -659.752165390293 NL= 17.357434358817 EW= 241.387056887988 PC= 0.000000000000 EN= -0.000537734388 PHYSICALLY CORRECT ENERGY = -78.577994840034 ---- iteration(total, unitcell, ionic, elelctronic) = 20 1 1 20 ---- TOTAL ENERGY FOR 20 -TH ITER= -78.578246754067 edel = 0.169532D-04 : SOLVER = SUBMAT + RMM3 KI= 30.017447548822 HA= 316.346489225093 XC= -23.815312999844 LO= -659.873055695376 NL= 17.359665410570 EW= 241.387056887988 PC= 0.000000000000 EN= -0.000537131321 PHYSICALLY CORRECT ENERGY = -78.577978188407 ---- iteration(total, unitcell, ionic, elelctronic) = 21 1 1 21 ---- TOTAL ENERGY FOR 21 -TH ITER= -78.578419723820 edel = -0.172970D-03 : SOLVER = SUBMAT + RMM3 KI= 30.010902178419 HA= 316.193551647042 XC= -23.812561814921 LO= -659.713883326030 NL= 17.357077994680 EW= 241.387056887988 PC= 0.000000000000 EN= -0.000563290998 PHYSICALLY CORRECT ENERGY = -78.578138078321 ---- iteration(total, unitcell, ionic, elelctronic) = 22 1 1 22 ---- TOTAL ENERGY FOR 22 -TH ITER= -78.578394724822 edel = 0.249990D-04 : SOLVER = SUBMAT + RMM3 KI= 30.012641447850 HA= 316.125015328786 XC= -23.813437372288 LO= -659.647016710624 NL= 17.357893388458 EW= 241.387056887988 PC= 0.000000000000 EN= -0.000547694993 PHYSICALLY CORRECT ENERGY = -78.578120877326 ---- iteration(total, unitcell, ionic, elelctronic) = 23 1 1 23 ---- TOTAL ENERGY FOR 23 -TH ITER= -78.578457729402 edel = -0.630046D-04 : SOLVER = SUBMAT + RMM3 KI= 30.007192748607 HA= 316.048341379870 XC= -23.810953715773 LO= -659.565252261099 NL= 17.355730267146 EW= 241.387056887988 PC= 0.000000000000 EN= -0.000573036141 PHYSICALLY CORRECT ENERGY = -78.578171211331 ---- iteration(total, unitcell, ionic, elelctronic) = 24 1 1 24 ---- TOTAL ENERGY FOR 24 -TH ITER= -78.578460438084 edel = -0.270868D-05 : SOLVER = SUBMAT + RMM3 KI= 30.007599495983 HA= 316.038667580452 XC= -23.811157253717 LO= -659.555908966675 NL= 17.355852595607 EW= 241.387056887988 PC= 0.000000000000 EN= -0.000570777723 PHYSICALLY CORRECT ENERGY = -78.578175049223 ---- iteration(total, unitcell, ionic, elelctronic) = 25 1 1 25 ---- TOTAL ENERGY FOR 25 -TH ITER= -78.578461615112 edel = -0.117703D-05 : SOLVER = SUBMAT + RMM3 KI= 30.007678700995 HA= 316.038120571954 XC= -23.811210203010 LO= -659.555298819028 NL= 17.355760245707 EW= 241.387056887988 PC= 0.000000000000 EN= -0.000568999719 PHYSICALLY CORRECT ENERGY = -78.578177115252 ---- iteration(total, unitcell, ionic, elelctronic) = 26 1 1 26 ---- TOTAL ENERGY FOR 26 -TH ITER= -78.578462066882 edel = -0.451770D-06 : SOLVER = SUBMAT + RMM3 KI= 30.008335685042 HA= 316.054476303326 XC= -23.811486336963 LO= -659.572286799070 NL= 17.356009310899 EW= 241.387056887988 PC= 0.000000000000 EN= -0.000567118105 PHYSICALLY CORRECT ENERGY = -78.578178507829 << CPU Time Consumption -- TOP 10 Subroutines ( 26) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04300 23.37 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03400 18.48 36 2 3 8 m_XC_cal_potential 0.03300 17.93 2 3 4 11 betar_dot_Psi 0.03300 17.93 10 4 5 16 evolve_WFs_in_subspace 0.01200 6.52 2 5 6 22 m_CD_softpart 0.01200 6.52 1 6 7 12 energy_eigen_values 0.00700 3.80 2 7 8 10 modified_gram_schmidt 0.00200 1.09 2 8 9 23 m_CD_hardpart 0.00100 0.54 1 9 10 25 m_CD_mix_pulay 0.00100 0.54 1 10 Total cputime of ( 26 )-th iteration 0.18400 / 8.032 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 27 1 1 27 ---- TOTAL ENERGY FOR 27 -TH ITER= -78.578462740404 edel = -0.673522D-06 : SOLVER = SUBMAT + RMM3 KI= 30.008026472993 HA= 316.052416591555 XC= -23.811341381049 LO= -659.569933459688 NL= 17.355880623909 EW= 241.387056887988 PC= 0.000000000000 EN= -0.000568476112 PHYSICALLY CORRECT ENERGY = -78.578178502348 << CPU Time Consumption -- TOP 10 Subroutines ( 27) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04300 25.60 8 1 2 11 betar_dot_Psi 0.03100 18.45 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 16.67 36 3 4 8 m_XC_cal_potential 0.02400 14.29 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.33 2 5 6 22 m_CD_softpart 0.00800 4.76 1 6 7 12 energy_eigen_values 0.00600 3.57 2 7 8 10 modified_gram_schmidt 0.00200 1.19 2 8 9 25 m_CD_mix_pulay 0.00200 1.19 1 9 10 23 m_CD_hardpart 0.00100 0.60 1 10 Total cputime of ( 27 )-th iteration 0.16800 / 8.200 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 28 1 1 28 ---- TOTAL ENERGY FOR 28 -TH ITER= -78.578462972761 edel = -0.232357D-06 : SOLVER = SUBMAT + RMM3 KI= 30.007969680450 HA= 316.061497796350 XC= -23.811301258174 LO= -659.578974338777 NL= 17.355857499301 EW= 241.387056887988 PC= 0.000000000000 EN= -0.000569239899 PHYSICALLY CORRECT ENERGY = -78.578178352812 ---- iteration(total, unitcell, ionic, elelctronic) = 29 1 1 29 ---- TOTAL ENERGY FOR 29 -TH ITER= -78.578463030463 edel = -0.577013D-07 : SOLVER = SUBMAT + RMM3 KI= 30.008022517016 HA= 316.061705518197 XC= -23.811329420607 LO= -659.579207067035 NL= 17.355857247913 EW= 241.387056887988 PC= 0.000000000000 EN= -0.000568713934 PHYSICALLY CORRECT ENERGY = -78.578178673496 ---- iteration(total, unitcell, ionic, elelctronic) = 30 1 1 30 ---- TOTAL ENERGY FOR 30 -TH ITER= -78.578463079613 edel = -0.491507D-07 : SOLVER = SUBMAT + RMM3 KI= 30.007942796114 HA= 316.058316845457 XC= -23.811296733620 LO= -659.575727807671 NL= 17.355813747443 EW= 241.387056887988 PC= 0.000000000000 EN= -0.000568815325 PHYSICALLY CORRECT ENERGY = -78.578178671951 ---- iteration(total, unitcell, ionic, elelctronic) = 31 1 1 31 ---- TOTAL ENERGY FOR 31 -TH ITER= -78.578463085798 edel = -0.618425D-08 : SOLVER = SUBMAT + RMM3 KI= 30.007967800162 HA= 316.060099687277 XC= -23.811305717894 LO= -659.577533124051 NL= 17.355820196848 EW= 241.387056887988 PC= 0.000000000000 EN= -0.000568816129 PHYSICALLY CORRECT ENERGY = -78.578178677733 ---- iteration(total, unitcell, ionic, elelctronic) = 32 1 1 32 ---- TOTAL ENERGY FOR 32 -TH ITER= -78.578463117288 edel = -0.314904D-07 : SOLVER = SUBMAT + RMM3 KI= 30.007966578672 HA= 316.059691644526 XC= -23.811304991966 LO= -659.577124036422 NL= 17.355819620672 EW= 241.387056887988 PC= 0.000000000000 EN= -0.000568820760 PHYSICALLY CORRECT ENERGY = -78.578178706908 ---- iteration(total, unitcell, ionic, elelctronic) = 33 1 1 33 ---- TOTAL ENERGY FOR 33 -TH ITER= -78.578463110642 edel = 0.664656D-08 : SOLVER = SUBMAT + RMM3 KI= 30.007944024698 HA= 316.058465192176 XC= -23.811295610468 LO= -659.575874792353 NL= 17.355810036145 EW= 241.387056887988 PC= 0.000000000000 EN= -0.000568848827 PHYSICALLY CORRECT ENERGY = -78.578178686228 ---- iteration(total, unitcell, ionic, elelctronic) = 34 1 1 34 ---- TOTAL ENERGY FOR 34 -TH ITER= -78.578463133818 edel = -0.231760D-07 : SOLVER = SUBMAT + RMM3 KI= 30.007940838865 HA= 316.058438852520 XC= -23.811294005547 LO= -659.575843097641 NL= 17.355806249486 EW= 241.387056887988 PC= 0.000000000000 EN= -0.000568859489 PHYSICALLY CORRECT ENERGY = -78.578178704073 ---- iteration(total, unitcell, ionic, elelctronic) = 35 1 1 35 ---- TOTAL ENERGY FOR 35 -TH ITER= -78.578463128971 edel = 0.484637D-08 : SOLVER = SUBMAT + RMM3 KI= 30.007942768623 HA= 316.058469848730 XC= -23.811294426242 LO= -659.575875327938 NL= 17.355805977725 EW= 241.387056887988 PC= 0.000000000000 EN= -0.000568857857 PHYSICALLY CORRECT ENERGY = -78.578178700043 ---- iteration(total, unitcell, ionic, elelctronic) = 36 1 1 36 ---- TOTAL ENERGY FOR 36 -TH ITER= -78.578463136931 edel = -0.796035D-08 : SOLVER = SUBMAT + RMM3 KI= 30.007943168336 HA= 316.058480599213 XC= -23.811294467264 LO= -659.575884512945 NL= 17.355804042637 EW= 241.387056887988 PC= 0.000000000000 EN= -0.000568854897 PHYSICALLY CORRECT ENERGY = -78.578178709483 ---- iteration(total, unitcell, ionic, elelctronic) = 37 1 1 37 ---- TOTAL ENERGY FOR 37 -TH ITER= -78.578463137694 edel = -0.762512D-09 : SOLVER = SUBMAT + RMM3 KI= 30.007942506471 HA= 316.058518711070 XC= -23.811294048181 LO= -659.575920793471 NL= 17.355802452413 EW= 241.387056887988 PC= 0.000000000000 EN= -0.000568853984 PHYSICALLY CORRECT ENERGY = -78.578178710702 edeltb = -0.7625D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.222614213444D-01 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 37 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 4 10.704487 1.814000 9.087129 0.021197 0.000000 -0.006802 0.022261 !forc 2 14 3.807513 5.442000 38.156021 -0.021197 0.000000 0.006802 0.022261 !forc 3 13 10.705648 5.442000 38.155097 -0.009000 0.000000 -0.015732 0.018124 !forc 4 3 3.806352 1.814000 9.088052 0.009000 0.000000 0.015732 0.018124 !forc 5 1 4.954107 5.442000 11.697920 -0.014221 0.000000 -0.008912 0.016783 !forc 6 11 9.557893 1.814000 35.545230 0.014221 0.000000 0.008912 0.016783 !forc 7 2 9.179368 5.442000 10.774400 -0.012915 0.000000 0.006398 0.014412 !forc 8 12 5.332632 1.814000 36.468750 0.012915 0.000000 -0.006398 0.014412 !forc 9 10 10.884000 5.442000 1.324020 0.006974 0.000000 -0.007759 0.010433 !forc 10 20 3.628000 1.814000 45.919130 -0.006974 0.000000 0.007759 0.010433 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 43063 newldg = 14311 Ewald sum = 0.241289853711D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 37) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04400 14.86 8 1 2 11 betar_dot_Psi 0.03800 12.84 12 2 3 8 m_XC_cal_potential 0.03800 12.84 3 3 4 26 m_Force_term_drv_of_flmt 0.03700 12.50 1 4 5 13 m_ES_WF_in_Rspace(1) 0.03000 10.14 42 5 6 16 evolve_WFs_in_subspace 0.01200 4.05 2 6 7 12 energy_eigen_values 0.01000 3.38 4 7 8 22 m_CD_softpart 0.00800 2.70 1 8 9 10 modified_gram_schmidt 0.00500 1.69 4 9 10 28 m_Force_term_Elocal_and_Epc 0.00300 1.01 1 10 Total cputime of ( 37 )-th iteration 0.29600 / 10.007 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 38 1 2 1 ---- TOTAL ENERGY FOR 38 -TH ITER= -78.581301113251 edel = -0.283798D-02 : SOLVER = SUBMAT + PKOSUGI KI= 30.005275145118 HA= 315.945096965725 XC= -23.811790445463 LO= -659.361652513058 NL= 17.352416726120 EW= 241.289853711162 PC= 0.000000000000 EN= -0.000500702854 PHYSICALLY CORRECT ENERGY = -78.581050761823 << CPU Time Consumption -- TOP 10 Subroutines ( 38) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05900 21.77 6 1 2 17 decide_correction_vector 0.05500 20.30 6 2 3 15 m_ES_Vnonlocal_W 0.04600 16.97 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04300 15.87 54 4 5 20 prepare_Hloc_phi 0.04000 14.76 6 5 6 11 betar_dot_Psi 0.03200 11.81 10 6 7 8 m_XC_cal_potential 0.02500 9.23 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.17 2 8 9 22 m_CD_softpart 0.00800 2.95 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.21 6 10 Total cputime of ( 38 )-th iteration 0.27100 / 10.278 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 39 1 2 2 ---- TOTAL ENERGY FOR 39 -TH ITER= -78.581463730568 edel = -0.162617D-03 : SOLVER = SUBMAT + PKOSUGI KI= 29.999893304315 HA= 315.934416025684 XC= -23.809018193615 LO= -659.346127320292 NL= 17.350078434233 EW= 241.289853711162 PC= 0.000000000000 EN= -0.000559692054 PHYSICALLY CORRECT ENERGY = -78.581183884541 ---- iteration(total, unitcell, ionic, elelctronic) = 40 1 2 3 ---- TOTAL ENERGY FOR 40 -TH ITER= -78.581476400228 edel = -0.126697D-04 : SOLVER = SUBMAT + RMM3 KI= 30.001612772476 HA= 315.940874132764 XC= -23.809828578776 LO= -659.354336349141 NL= 17.350895261203 EW= 241.289853711162 PC= 0.000000000000 EN= -0.000547349916 PHYSICALLY CORRECT ENERGY = -78.581202725270 << CPU Time Consumption -- TOP 9 Subroutines ( 40) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04200 25.15 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03200 19.16 36 2 3 11 betar_dot_Psi 0.03200 19.16 10 3 4 8 m_XC_cal_potential 0.02400 14.37 2 4 5 16 evolve_WFs_in_subspace 0.01300 7.78 2 5 6 22 m_CD_softpart 0.00900 5.39 1 6 7 12 energy_eigen_values 0.00600 3.59 2 7 8 10 modified_gram_schmidt 0.00200 1.20 2 8 9 23 m_CD_hardpart 0.00100 0.60 1 9 Total cputime of ( 40 )-th iteration 0.16700 / 10.715 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 41 1 2 4 ---- TOTAL ENERGY FOR 41 -TH ITER= -78.581477640683 edel = -0.124045D-05 : SOLVER = SUBMAT + RMM3 KI= 30.001534831950 HA= 315.942852181397 XC= -23.809765737636 LO= -659.356230360212 NL= 17.350827596570 EW= 241.289853711162 PC= 0.000000000000 EN= -0.000549863913 PHYSICALLY CORRECT ENERGY = -78.581202708726 ---- iteration(total, unitcell, ionic, elelctronic) = 42 1 2 5 ---- TOTAL ENERGY FOR 42 -TH ITER= -78.581477985660 edel = -0.344978D-06 : SOLVER = SUBMAT + RMM3 KI= 30.001874705006 HA= 315.945268990948 XC= -23.809912572891 LO= -659.359093437354 NL= 17.351079360868 EW= 241.289853711162 PC= 0.000000000000 EN= -0.000548743399 PHYSICALLY CORRECT ENERGY = -78.581203613961 ---- iteration(total, unitcell, ionic, elelctronic) = 43 1 2 6 ---- TOTAL ENERGY FOR 43 -TH ITER= -78.581478080728 edel = -0.950676D-07 : SOLVER = SUBMAT + RMM3 KI= 30.001823179921 HA= 315.945546182011 XC= -23.809884921500 LO= -659.359315299889 NL= 17.351048564069 EW= 241.289853711162 PC= 0.000000000000 EN= -0.000549496501 PHYSICALLY CORRECT ENERGY = -78.581203332477 ---- iteration(total, unitcell, ionic, elelctronic) = 44 1 2 7 ---- TOTAL ENERGY FOR 44 -TH ITER= -78.581478127630 edel = -0.469018D-07 : SOLVER = SUBMAT + RMM3 KI= 30.001845611223 HA= 315.946367821848 XC= -23.809899232868 LO= -659.360183306467 NL= 17.351086813630 EW= 241.289853711162 PC= 0.000000000000 EN= -0.000549546157 PHYSICALLY CORRECT ENERGY = -78.581203354551 ---- iteration(total, unitcell, ionic, elelctronic) = 45 1 2 8 ---- TOTAL ENERGY FOR 45 -TH ITER= -78.581478190262 edel = -0.626322D-07 : SOLVER = SUBMAT + RMM3 KI= 30.001877600633 HA= 315.948226717333 XC= -23.809909103834 LO= -659.362071803753 NL= 17.351094423705 EW= 241.289853711162 PC= 0.000000000000 EN= -0.000549735507 PHYSICALLY CORRECT ENERGY = -78.581203322509 ---- iteration(total, unitcell, ionic, elelctronic) = 46 1 2 9 ---- TOTAL ENERGY FOR 46 -TH ITER= -78.581478259056 edel = -0.687943D-07 : SOLVER = SUBMAT + RMM3 KI= 30.001979183799 HA= 315.951255351627 XC= -23.809948962337 LO= -659.365199469851 NL= 17.351131493016 EW= 241.289853711162 PC= 0.000000000000 EN= -0.000549566472 PHYSICALLY CORRECT ENERGY = -78.581203475821 ---- iteration(total, unitcell, ionic, elelctronic) = 47 1 2 10 ---- TOTAL ENERGY FOR 47 -TH ITER= -78.581478300814 edel = -0.417571D-07 : SOLVER = SUBMAT + RMM3 KI= 30.002036392929 HA= 315.953801077276 XC= -23.809972304205 LO= -659.367812469775 NL= 17.351164955724 EW= 241.289853711162 PC= 0.000000000000 EN= -0.000549663925 PHYSICALLY CORRECT ENERGY = -78.581203468851 ---- iteration(total, unitcell, ionic, elelctronic) = 48 1 2 11 ---- TOTAL ENERGY FOR 48 -TH ITER= -78.581478325819 edel = -0.250057D-07 : SOLVER = SUBMAT + RMM3 KI= 30.002093856359 HA= 315.955785386365 XC= -23.809992308643 LO= -659.369861637563 NL= 17.351192387357 EW= 241.289853711162 PC= 0.000000000000 EN= -0.000549720856 PHYSICALLY CORRECT ENERGY = -78.581203465391 ---- iteration(total, unitcell, ionic, elelctronic) = 49 1 2 12 ---- TOTAL ENERGY FOR 49 -TH ITER= -78.581478342195 edel = -0.163761D-07 : SOLVER = SUBMAT + RMM3 KI= 30.002130156126 HA= 315.956805538983 XC= -23.810006842523 LO= -659.370921275786 NL= 17.351210072102 EW= 241.289853711162 PC= 0.000000000000 EN= -0.000549702259 PHYSICALLY CORRECT ENERGY = -78.581203491066 ---- iteration(total, unitcell, ionic, elelctronic) = 50 1 2 13 ---- TOTAL ENERGY FOR 50 -TH ITER= -78.581478366467 edel = -0.242715D-07 : SOLVER = SUBMAT + RMM3 KI= 30.002161002312 HA= 315.957422161781 XC= -23.810018461424 LO= -659.371576023188 NL= 17.351228946446 EW= 241.289853711162 PC= 0.000000000000 EN= -0.000549703556 PHYSICALLY CORRECT ENERGY = -78.581203514689 ---- iteration(total, unitcell, ionic, elelctronic) = 51 1 2 14 ---- TOTAL ENERGY FOR 51 -TH ITER= -78.581478374828 edel = -0.836140D-08 : SOLVER = SUBMAT + RMM3 KI= 30.002196596490 HA= 315.958301968809 XC= -23.810031787948 LO= -659.372492367288 NL= 17.351243213181 EW= 241.289853711162 PC= 0.000000000000 EN= -0.000549709234 PHYSICALLY CORRECT ENERGY = -78.581203520211 ---- iteration(total, unitcell, ionic, elelctronic) = 52 1 2 15 ---- TOTAL ENERGY FOR 52 -TH ITER= -78.581478378707 edel = -0.387885D-08 : SOLVER = SUBMAT + RMM3 KI= 30.002191910239 HA= 315.958063399540 XC= -23.810029892918 LO= -659.372247614971 NL= 17.351239830401 EW= 241.289853711162 PC= 0.000000000000 EN= -0.000549722159 PHYSICALLY CORRECT ENERGY = -78.581203517628 ---- iteration(total, unitcell, ionic, elelctronic) = 53 1 2 16 ---- TOTAL ENERGY FOR 53 -TH ITER= -78.581478380927 edel = -0.221959D-08 : SOLVER = SUBMAT + RMM3 KI= 30.002188092115 HA= 315.957965923156 XC= -23.810028596946 LO= -659.372145924738 NL= 17.351238160319 EW= 241.289853711162 PC= 0.000000000000 EN= -0.000549745995 PHYSICALLY CORRECT ENERGY = -78.581203507929 ---- iteration(total, unitcell, ionic, elelctronic) = 54 1 2 17 ---- TOTAL ENERGY FOR 54 -TH ITER= -78.581478381501 edel = -0.574147D-09 : SOLVER = SUBMAT + RMM3 KI= 30.002195333561 HA= 315.958167612836 XC= -23.810031299883 LO= -659.372354168643 NL= 17.351240175130 EW= 241.289853711162 PC= 0.000000000000 EN= -0.000549745662 PHYSICALLY CORRECT ENERGY = -78.581203508670 edeltb = -0.5741D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.173347526851D-01 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 54 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 4 10.725683 1.814000 9.080327 0.016647 0.000000 -0.004835 0.017335 !forc 2 14 3.786317 5.442000 38.162823 -0.016647 0.000000 0.004835 0.017335 !forc 3 13 10.696648 5.442000 38.139365 -0.007794 0.000000 -0.013367 0.015474 !forc 4 3 3.815352 1.814000 9.103785 0.007794 0.000000 0.013367 0.015474 !forc 5 1 4.939885 5.442000 11.689008 -0.013153 0.000000 -0.006858 0.014833 !forc 6 11 9.572115 1.814000 35.554141 0.013153 0.000000 0.006858 0.014833 !forc 7 2 9.166453 5.442000 10.780798 -0.011435 0.000000 0.004240 0.012196 !forc 8 12 5.345547 1.814000 36.462352 0.011435 0.000000 -0.004240 0.012196 !forc 9 10 10.890974 5.442000 1.316261 0.006502 0.000000 -0.006166 0.008961 !forc 10 20 3.621026 1.814000 45.926889 -0.006502 0.000000 0.006166 0.008961 F_ENF = ./nfefn.data , newly opened CG2: F_parallel = 0.057343 0.047801 CG2: alpha(force ) = 6.00955434543712 CG2: Alpha = 6.0095543454 CG2: Next step is iter_CG = 1 and iter_linmin = 3 ! iteration_ionic = 3 alf = 2.166667 aamin = 13.000000 ! kg = 43063 newldg = 14311 Ewald sum = 0.240818458536D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 54) >> no id subroutine name time(sec) r(%) count no(2) 1 29 m_ES_wf_extrpl 0.10400 30.86 1 1 2 8 m_XC_cal_potential 0.04800 14.24 3 2 3 15 m_ES_Vnonlocal_W 0.04200 12.46 8 3 4 11 betar_dot_Psi 0.04000 11.87 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03200 9.50 42 5 6 26 m_Force_term_drv_of_flmt 0.01600 4.75 1 6 7 16 evolve_WFs_in_subspace 0.01200 3.56 2 7 8 22 m_CD_softpart 0.01000 2.97 1 8 9 12 energy_eigen_values 0.00900 2.67 4 9 10 10 modified_gram_schmidt 0.00500 1.48 4 10 Total cputime of ( 54 )-th iteration 0.33700 / 13.225 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 55 1 3 1 ---- TOTAL ENERGY FOR 55 -TH ITER= -78.581272281637 edel = 0.206100D-03 : SOLVER = SUBMAT + PKOSUGI KI= 29.978245323822 HA= 315.228335192310 XC= -23.809321770259 LO= -658.140814493984 NL= 17.343824930070 EW= 240.818458536403 PC= 0.000000000000 EN= -0.000000000000 PHYSICALLY CORRECT ENERGY = -78.581272281637 << CPU Time Consumption -- TOP 10 Subroutines ( 55) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 21.48 6 1 2 17 decide_correction_vector 0.05400 20.00 6 2 3 15 m_ES_Vnonlocal_W 0.04700 17.41 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04200 15.56 54 4 5 20 prepare_Hloc_phi 0.04000 14.81 6 5 6 11 betar_dot_Psi 0.03000 11.11 10 6 7 8 m_XC_cal_potential 0.02400 8.89 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.19 2 8 9 22 m_CD_softpart 0.00900 3.33 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.22 6 10 Total cputime of ( 55 )-th iteration 0.27000 / 13.495 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 56 1 3 2 ---- TOTAL ENERGY FOR 56 -TH ITER= -78.587527151376 edel = -0.625487D-02 : SOLVER = SUBMAT + PKOSUGI KI= 29.978511529920 HA= 315.365237587184 XC= -23.804648242655 LO= -658.279229198139 NL= 17.334333274348 EW= 240.818458536403 PC= 0.000000000000 EN= -0.000190638438 PHYSICALLY CORRECT ENERGY = -78.587431832158 ---- iteration(total, unitcell, ionic, elelctronic) = 57 1 3 3 ---- TOTAL ENERGY FOR 57 -TH ITER= -78.588069961538 edel = -0.542810D-03 : SOLVER = SUBMAT + RMM3 KI= 29.972875224036 HA= 315.341812582635 XC= -23.801026872060 LO= -658.250806319311 NL= 17.330980867201 EW= 240.818458536403 PC= 0.000000000000 EN= -0.000363980442 PHYSICALLY CORRECT ENERGY = -78.587887971317 << CPU Time Consumption -- TOP 9 Subroutines ( 57) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04200 24.85 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03100 18.34 36 2 3 11 betar_dot_Psi 0.03000 17.75 10 3 4 8 m_XC_cal_potential 0.02500 14.79 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.28 2 5 6 22 m_CD_softpart 0.00900 5.33 1 6 7 12 energy_eigen_values 0.00600 3.55 2 7 8 10 modified_gram_schmidt 0.00100 0.59 2 8 9 23 m_CD_hardpart 0.00100 0.59 1 9 Total cputime of ( 57 )-th iteration 0.16900 / 13.935 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 58 1 3 4 ---- TOTAL ENERGY FOR 58 -TH ITER= -78.588139655676 edel = -0.696941D-04 : SOLVER = SUBMAT + RMM3 KI= 29.974357889860 HA= 315.338991811400 XC= -23.801804868057 LO= -658.250414371884 NL= 17.332620166673 EW= 240.818458536403 PC= 0.000000000000 EN= -0.000348820071 PHYSICALLY CORRECT ENERGY = -78.587965245640 ---- iteration(total, unitcell, ionic, elelctronic) = 59 1 3 5 ---- TOTAL ENERGY FOR 59 -TH ITER= -78.588169549154 edel = -0.298935D-04 : SOLVER = SUBMAT + RMM3 KI= 29.974570784818 HA= 315.328950724170 XC= -23.801973753816 LO= -658.242220827713 NL= 17.334402838850 EW= 240.818458536403 PC= 0.000000000000 EN= -0.000357851866 PHYSICALLY CORRECT ENERGY = -78.587990623221 ---- iteration(total, unitcell, ionic, elelctronic) = 60 1 3 6 ---- TOTAL ENERGY FOR 60 -TH ITER= -78.588177636072 edel = -0.808692D-05 : SOLVER = SUBMAT + RMM3 KI= 29.975299259108 HA= 315.335434129790 XC= -23.802266798574 LO= -658.249476185695 NL= 17.334726907827 EW= 240.818458536403 PC= 0.000000000000 EN= -0.000353484931 PHYSICALLY CORRECT ENERGY = -78.588000893606 ---- iteration(total, unitcell, ionic, elelctronic) = 61 1 3 7 ---- TOTAL ENERGY FOR 61 -TH ITER= -78.588186976093 edel = -0.934002D-05 : SOLVER = SUBMAT + RMM3 KI= 29.976130423802 HA= 315.355678956153 XC= -23.802565404488 LO= -658.270468366857 NL= 17.334931537718 EW= 240.818458536403 PC= 0.000000000000 EN= -0.000352658824 PHYSICALLY CORRECT ENERGY = -78.588010646681 ---- iteration(total, unitcell, ionic, elelctronic) = 62 1 3 8 ---- TOTAL ENERGY FOR 62 -TH ITER= -78.588189847365 edel = -0.287127D-05 : SOLVER = SUBMAT + RMM3 KI= 29.976318570947 HA= 315.362437276382 XC= -23.802623381743 LO= -658.277397329206 NL= 17.334970699463 EW= 240.818458536403 PC= 0.000000000000 EN= -0.000354219611 PHYSICALLY CORRECT ENERGY = -78.588012737559 ---- iteration(total, unitcell, ionic, elelctronic) = 63 1 3 9 ---- TOTAL ENERGY FOR 63 -TH ITER= -78.588198106834 edel = -0.825947D-05 : SOLVER = SUBMAT + RMM3 KI= 29.977059575289 HA= 315.394814629496 XC= -23.802902166739 LO= -658.310592068438 NL= 17.335318802145 EW= 240.818458536403 PC= 0.000000000000 EN= -0.000355414991 PHYSICALLY CORRECT ENERGY = -78.588020399338 ---- iteration(total, unitcell, ionic, elelctronic) = 64 1 3 10 ---- TOTAL ENERGY FOR 64 -TH ITER= -78.588201401727 edel = -0.329489D-05 : SOLVER = SUBMAT + RMM3 KI= 29.977515688412 HA= 315.412623972021 XC= -23.803064029704 LO= -658.328868023419 NL= 17.335488077157 EW= 240.818458536403 PC= 0.000000000000 EN= -0.000355622597 PHYSICALLY CORRECT ENERGY = -78.588023590428 ---- iteration(total, unitcell, ionic, elelctronic) = 65 1 3 11 ---- TOTAL ENERGY FOR 65 -TH ITER= -78.588202425653 edel = -0.102393D-05 : SOLVER = SUBMAT + RMM3 KI= 29.977864488070 HA= 315.416703137197 XC= -23.803197192679 LO= -658.333319320561 NL= 17.335641698014 EW= 240.818458536403 PC= 0.000000000000 EN= -0.000353772096 PHYSICALLY CORRECT ENERGY = -78.588025539605 ---- iteration(total, unitcell, ionic, elelctronic) = 66 1 3 12 ---- TOTAL ENERGY FOR 66 -TH ITER= -78.588204355880 edel = -0.193023D-05 : SOLVER = SUBMAT + RMM3 KI= 29.978393756661 HA= 315.433201698908 XC= -23.803388832453 LO= -658.350409244562 NL= 17.335894556872 EW= 240.818458536403 PC= 0.000000000000 EN= -0.000354827710 PHYSICALLY CORRECT ENERGY = -78.588026942025 ---- iteration(total, unitcell, ionic, elelctronic) = 67 1 3 13 ---- TOTAL ENERGY FOR 67 -TH ITER= -78.588205359374 edel = -0.100349D-05 : SOLVER = SUBMAT + RMM3 KI= 29.978780177159 HA= 315.447934658884 XC= -23.803532604019 LO= -658.365567459729 NL= 17.336076687255 EW= 240.818458536403 PC= 0.000000000000 EN= -0.000355355328 PHYSICALLY CORRECT ENERGY = -78.588027681710 ---- iteration(total, unitcell, ionic, elelctronic) = 68 1 3 14 ---- TOTAL ENERGY FOR 68 -TH ITER= -78.588205559048 edel = -0.199675D-06 : SOLVER = SUBMAT + RMM3 KI= 29.979221292928 HA= 315.465150020236 XC= -23.803696158760 LO= -658.383244381591 NL= 17.336261976352 EW= 240.818458536403 PC= 0.000000000000 EN= -0.000356844616 PHYSICALLY CORRECT ENERGY = -78.588027136740 ---- iteration(total, unitcell, ionic, elelctronic) = 69 1 3 15 ---- TOTAL ENERGY FOR 69 -TH ITER= -78.588205751088 edel = -0.192039D-06 : SOLVER = SUBMAT + RMM3 KI= 29.979217339144 HA= 315.457528546708 XC= -23.803696977254 LO= -658.375618278637 NL= 17.336261599940 EW= 240.818458536403 PC= 0.000000000000 EN= -0.000356517393 PHYSICALLY CORRECT ENERGY = -78.588027492391 ---- iteration(total, unitcell, ionic, elelctronic) = 70 1 3 16 ---- TOTAL ENERGY FOR 70 -TH ITER= -78.588205780100 edel = -0.290119D-07 : SOLVER = SUBMAT + RMM3 KI= 29.979335640456 HA= 315.461651067916 XC= -23.803744289763 LO= -658.379846980489 NL= 17.336297034044 EW= 240.818458536403 PC= 0.000000000000 EN= -0.000356788667 PHYSICALLY CORRECT ENERGY = -78.588027385766 ---- iteration(total, unitcell, ionic, elelctronic) = 71 1 3 17 ---- TOTAL ENERGY FOR 71 -TH ITER= -78.588205799951 edel = -0.198516D-07 : SOLVER = SUBMAT + RMM3 KI= 29.979276920095 HA= 315.459577097023 XC= -23.803721020823 LO= -658.377689158631 NL= 17.336248714018 EW= 240.818458536403 PC= 0.000000000000 EN= -0.000356888037 PHYSICALLY CORRECT ENERGY = -78.588027355933 ---- iteration(total, unitcell, ionic, elelctronic) = 72 1 3 18 ---- TOTAL ENERGY FOR 72 -TH ITER= -78.588205800402 edel = -0.450797D-09 : SOLVER = SUBMAT + RMM3 KI= 29.979322074861 HA= 315.460829498501 XC= -23.803740393586 LO= -658.378987382060 NL= 17.336268873216 EW= 240.818458536403 PC= 0.000000000000 EN= -0.000357007738 PHYSICALLY CORRECT ENERGY = -78.588027296533 edeltb = -0.4508D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.135113274443D-01 at the iteration_ionic of 3 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 3 72 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 5 0.009037 1.814000 6.675862 0.013482 0.000000 0.000894 0.013511 !forc 2 15 -0.009037 5.442000 40.567288 -0.013482 0.000000 -0.000894 0.013511 !forc 3 14 3.680130 5.442000 38.196897 0.006926 0.000000 -0.005943 0.009126 !forc 4 4 10.831870 1.814000 9.046253 -0.006926 0.000000 0.005943 0.009126 !forc 5 1 4.868643 5.442000 11.644365 -0.007809 0.000000 0.004145 0.008841 !forc 6 11 9.643357 1.814000 35.598784 0.007809 0.000000 -0.004145 0.008841 !forc 7 8 7.277832 5.442000 3.772742 -0.000072 0.000000 -0.007302 0.007302 !forc 8 18 7.234168 1.814000 43.470408 0.000072 0.000000 0.007302 0.007302 !forc 9 12 5.410243 1.814000 36.430302 0.003456 0.000000 0.006045 0.006963 !forc 10 2 9.101757 5.442000 10.812848 -0.003456 0.000000 -0.006045 0.006963 F_ENF = ./nfefn.data , newly opened !! kqnmditer_p = 6 <> max. optimal force obtained from the BFGS update : 0.0135113274 ! iteration_ionic = 4 alf = 2.166667 aamin = 13.000000 ! kg = 43063 newldg = 14311 Ewald sum = 0.240758106781D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 72) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04200 16.54 8 1 2 11 betar_dot_Psi 0.03700 14.57 12 2 3 8 m_XC_cal_potential 0.03600 14.17 3 3 4 13 m_ES_WF_in_Rspace(1) 0.03300 12.99 42 4 5 26 m_Force_term_drv_of_flmt 0.01600 6.30 1 5 6 16 evolve_WFs_in_subspace 0.01400 5.51 2 6 7 12 energy_eigen_values 0.01000 3.94 4 7 8 22 m_CD_softpart 0.00900 3.54 1 8 9 29 m_ES_wf_extrpl 0.00900 3.54 1 9 10 10 modified_gram_schmidt 0.00400 1.57 4 10 Total cputime of ( 72 )-th iteration 0.25400 / 16.535 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 73 1 4 1 ---- TOTAL ENERGY FOR 73 -TH ITER= -78.589105254015 edel = -0.899454D-03 : SOLVER = SUBMAT + PKOSUGI KI= 29.978509711748 HA= 315.402156232668 XC= -23.804031199322 LO= -658.259508410694 NL= 17.335983776708 EW= 240.758106780895 PC= 0.000000000000 EN= -0.000322146018 PHYSICALLY CORRECT ENERGY = -78.588944181006 << CPU Time Consumption -- TOP 10 Subroutines ( 73) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05900 21.77 6 1 2 17 decide_correction_vector 0.05500 20.30 6 2 3 15 m_ES_Vnonlocal_W 0.04400 16.24 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04300 15.87 54 4 5 20 prepare_Hloc_phi 0.04300 15.87 6 5 6 11 betar_dot_Psi 0.03100 11.44 10 6 7 8 m_XC_cal_potential 0.02400 8.86 2 7 8 16 evolve_WFs_in_subspace 0.01300 4.80 2 8 9 22 m_CD_softpart 0.00900 3.32 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.58 6 10 Total cputime of ( 73 )-th iteration 0.27100 / 16.806 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 74 1 4 2 ---- TOTAL ENERGY FOR 74 -TH ITER= -78.589122955827 edel = -0.177018D-04 : SOLVER = SUBMAT + PKOSUGI KI= 29.977742884958 HA= 315.404330585582 XC= -23.803536784871 LO= -658.260885217301 NL= 17.335464901106 EW= 240.758106780895 PC= 0.000000000000 EN= -0.000346106196 PHYSICALLY CORRECT ENERGY = -78.588949902729 ---- iteration(total, unitcell, ionic, elelctronic) = 75 1 4 3 ---- TOTAL ENERGY FOR 75 -TH ITER= -78.589124427987 edel = -0.147216D-05 : SOLVER = SUBMAT + RMM3 KI= 29.977984695766 HA= 315.404441576501 XC= -23.803643803580 LO= -658.261218031602 NL= 17.335546147597 EW= 240.758106780895 PC= 0.000000000000 EN= -0.000341793565 PHYSICALLY CORRECT ENERGY = -78.588953531205 << CPU Time Consumption -- TOP 9 Subroutines ( 75) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04300 25.75 8 1 2 11 betar_dot_Psi 0.03100 18.56 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 16.17 36 3 4 8 m_XC_cal_potential 0.02400 14.37 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.38 2 5 6 22 m_CD_softpart 0.00800 4.79 1 6 7 12 energy_eigen_values 0.00500 2.99 2 7 8 10 modified_gram_schmidt 0.00200 1.20 2 8 9 23 m_CD_hardpart 0.00100 0.60 1 9 Total cputime of ( 75 )-th iteration 0.16700 / 17.244 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 76 1 4 4 ---- TOTAL ENERGY FOR 76 -TH ITER= -78.589124946167 edel = -0.518180D-06 : SOLVER = SUBMAT + RMM3 KI= 29.978033402424 HA= 315.403945047910 XC= -23.803655343312 LO= -658.260761261840 NL= 17.335548287652 EW= 240.758106780895 PC= 0.000000000000 EN= -0.000341859896 PHYSICALLY CORRECT ENERGY = -78.588954016219 ---- iteration(total, unitcell, ionic, elelctronic) = 77 1 4 5 ---- TOTAL ENERGY FOR 77 -TH ITER= -78.589125140241 edel = -0.194074D-06 : SOLVER = SUBMAT + RMM3 KI= 29.978061877034 HA= 315.402050009502 XC= -23.803660204651 LO= -658.258906140065 NL= 17.335564196087 EW= 240.758106780895 PC= 0.000000000000 EN= -0.000341659043 PHYSICALLY CORRECT ENERGY = -78.588954310719 ---- iteration(total, unitcell, ionic, elelctronic) = 78 1 4 6 ---- TOTAL ENERGY FOR 78 -TH ITER= -78.589125170285 edel = -0.300439D-07 : SOLVER = SUBMAT + RMM3 KI= 29.978041871998 HA= 315.400976843300 XC= -23.803650456934 LO= -658.257813424653 NL= 17.335555389163 EW= 240.758106780895 PC= 0.000000000000 EN= -0.000342174054 PHYSICALLY CORRECT ENERGY = -78.588954083258 ---- iteration(total, unitcell, ionic, elelctronic) = 79 1 4 7 ---- TOTAL ENERGY FOR 79 -TH ITER= -78.589125175669 edel = -0.538391D-08 : SOLVER = SUBMAT + RMM3 KI= 29.978044568299 HA= 315.400482779062 XC= -23.803651819598 LO= -658.257326732647 NL= 17.335561412907 EW= 240.758106780895 PC= 0.000000000000 EN= -0.000342164586 PHYSICALLY CORRECT ENERGY = -78.588954093376 ---- iteration(total, unitcell, ionic, elelctronic) = 80 1 4 8 ---- TOTAL ENERGY FOR 80 -TH ITER= -78.589125178241 edel = -0.257238D-08 : SOLVER = SUBMAT + RMM3 KI= 29.978048768896 HA= 315.400359635301 XC= -23.803653188428 LO= -658.257207870022 NL= 17.335562839629 EW= 240.758106780895 PC= 0.000000000000 EN= -0.000342144511 PHYSICALLY CORRECT ENERGY = -78.588954105985 << CPU Time Consumption -- TOP 9 Subroutines ( 80) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04200 24.00 8 1 2 11 betar_dot_Psi 0.03500 20.00 10 2 3 8 m_XC_cal_potential 0.03200 18.29 2 3 4 13 m_ES_WF_in_Rspace(1) 0.02500 14.29 36 4 5 16 evolve_WFs_in_subspace 0.01400 8.00 2 5 6 22 m_CD_softpart 0.00800 4.57 1 6 7 12 energy_eigen_values 0.00400 2.29 2 7 8 10 modified_gram_schmidt 0.00200 1.14 2 8 9 23 m_CD_hardpart 0.00100 0.57 1 9 Total cputime of ( 80 )-th iteration 0.17500 / 18.089 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 81 1 4 9 ---- TOTAL ENERGY FOR 81 -TH ITER= -78.589125179575 edel = -0.133417D-08 : SOLVER = SUBMAT + RMM3 KI= 29.978049051829 HA= 315.400335124453 XC= -23.803652605333 LO= -658.257183257229 NL= 17.335561877657 EW= 240.758106780895 PC= 0.000000000000 EN= -0.000342151846 PHYSICALLY CORRECT ENERGY = -78.588954103652 edeltb = -0.1334D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.113340548237D-01 at the iteration_ionic of 4 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 4 81 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 5 0.022518 1.814000 6.676756 0.011217 0.000000 0.001623 0.011334 !forc 2 15 -0.022518 5.442000 40.566394 -0.011217 0.000000 -0.001623 0.011334 !forc 3 11 9.651166 1.814000 35.594640 0.007101 0.000000 -0.004183 0.008241 !forc 4 1 4.860834 5.442000 11.648510 -0.007101 0.000000 0.004183 0.008241 !forc 5 12 5.413700 1.814000 36.436346 0.004751 0.000000 0.005280 0.007103 !forc 6 2 9.098300 5.442000 10.806803 -0.004751 0.000000 -0.005280 0.007103 !forc 7 14 3.687056 5.442000 38.190954 0.004462 0.000000 -0.004495 0.006334 !forc 8 4 10.824944 1.814000 9.052196 -0.004462 0.000000 0.004495 0.006334 !forc 9 8 7.277760 5.442000 3.765440 0.000176 0.000000 -0.006208 0.006211 !forc 10 18 7.234240 1.814000 43.477710 -0.000176 0.000000 0.006208 0.006211 F_ENF = ./nfefn.data , newly opened max. optimal force obtained from the BFGS update : 0.0863468047 ! iteration_ionic = 5 alf = 2.166667 aamin = 13.000000 ! kg = 43063 newldg = 14311 Ewald sum = 0.240308984016D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 81) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04400 19.05 8 1 2 11 betar_dot_Psi 0.03800 16.45 12 2 3 8 m_XC_cal_potential 0.03700 16.02 3 3 4 13 m_ES_WF_in_Rspace(1) 0.03000 12.99 42 4 5 16 evolve_WFs_in_subspace 0.01800 7.79 2 5 6 26 m_Force_term_drv_of_flmt 0.01600 6.93 1 6 7 12 energy_eigen_values 0.01000 4.33 4 7 8 29 m_ES_wf_extrpl 0.01000 4.33 1 8 9 22 m_CD_softpart 0.00800 3.46 1 9 10 10 modified_gram_schmidt 0.00500 2.16 4 10 Total cputime of ( 81 )-th iteration 0.23100 / 18.320 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 82 1 5 1 ---- TOTAL ENERGY FOR 82 -TH ITER= -78.592386079574 edel = -0.326090D-02 : SOLVER = SUBMAT + PKOSUGI KI= 29.969815931642 HA= 314.925743110382 XC= -23.802810076405 LO= -657.328705637662 NL= 17.334728810509 EW= 240.308984016442 PC= 0.000000000000 EN= -0.000142234481 PHYSICALLY CORRECT ENERGY = -78.592314962333 << CPU Time Consumption -- TOP 10 Subroutines ( 82) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05900 21.77 6 1 2 17 decide_correction_vector 0.05500 20.30 6 2 3 15 m_ES_Vnonlocal_W 0.04600 16.97 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04000 14.76 54 4 5 20 prepare_Hloc_phi 0.04000 14.76 6 5 6 11 betar_dot_Psi 0.03000 11.07 10 6 7 8 m_XC_cal_potential 0.02400 8.86 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.17 2 8 9 22 m_CD_softpart 0.00900 3.32 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.58 6 10 Total cputime of ( 82 )-th iteration 0.27100 / 18.591 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 83 1 5 2 ---- TOTAL ENERGY FOR 83 -TH ITER= -78.592398438823 edel = -0.123592D-04 : SOLVER = SUBMAT + PKOSUGI KI= 29.969011673294 HA= 314.927095496235 XC= -23.802388861049 LO= -657.329181935776 NL= 17.334245117429 EW= 240.308984016442 PC= 0.000000000000 EN= -0.000163945399 PHYSICALLY CORRECT ENERGY = -78.592316466124 ---- iteration(total, unitcell, ionic, elelctronic) = 84 1 5 3 ---- TOTAL ENERGY FOR 84 -TH ITER= -78.592399269903 edel = -0.831079D-06 : SOLVER = SUBMAT + RMM3 KI= 29.968978951539 HA= 314.927347568376 XC= -23.802371752056 LO= -657.329318585211 NL= 17.334146238244 EW= 240.308984016442 PC= 0.000000000000 EN= -0.000165707238 PHYSICALLY CORRECT ENERGY = -78.592316416283 << CPU Time Consumption -- TOP 9 Subroutines ( 84) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 24.26 8 1 2 11 betar_dot_Psi 0.03300 19.53 10 2 3 13 m_ES_WF_in_Rspace(1) 0.03100 18.34 36 3 4 8 m_XC_cal_potential 0.02400 14.20 2 4 5 16 evolve_WFs_in_subspace 0.01500 8.88 2 5 6 22 m_CD_softpart 0.00900 5.33 1 6 7 12 energy_eigen_values 0.00600 3.55 2 7 8 10 modified_gram_schmidt 0.00200 1.18 2 8 9 23 m_CD_hardpart 0.00100 0.59 1 9 Total cputime of ( 84 )-th iteration 0.16900 / 19.032 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 85 1 5 4 ---- TOTAL ENERGY FOR 85 -TH ITER= -78.592399659066 edel = -0.389163D-06 : SOLVER = SUBMAT + RMM3 KI= 29.969105351772 HA= 314.930059672024 XC= -23.802416767934 LO= -657.332116356532 NL= 17.334150397567 EW= 240.308984016442 PC= 0.000000000000 EN= -0.000165972404 PHYSICALLY CORRECT ENERGY = -78.592316672864 ---- iteration(total, unitcell, ionic, elelctronic) = 86 1 5 5 ---- TOTAL ENERGY FOR 86 -TH ITER= -78.592400035593 edel = -0.376527D-06 : SOLVER = SUBMAT + RMM3 KI= 29.969305643639 HA= 314.935513636431 XC= -23.802477098251 LO= -657.337646613177 NL= 17.334086848883 EW= 240.308984016442 PC= 0.000000000000 EN= -0.000166469560 PHYSICALLY CORRECT ENERGY = -78.592316800813 ---- iteration(total, unitcell, ionic, elelctronic) = 87 1 5 6 ---- TOTAL ENERGY FOR 87 -TH ITER= -78.592400194378 edel = -0.158785D-06 : SOLVER = SUBMAT + RMM3 KI= 29.969376707346 HA= 314.939011219091 XC= -23.802502415951 LO= -657.341216742652 NL= 17.334113248293 EW= 240.308984016442 PC= 0.000000000000 EN= -0.000166226948 PHYSICALLY CORRECT ENERGY = -78.592317080904 ---- iteration(total, unitcell, ionic, elelctronic) = 88 1 5 7 ---- TOTAL ENERGY FOR 88 -TH ITER= -78.592400300537 edel = -0.106159D-06 : SOLVER = SUBMAT + RMM3 KI= 29.969467562641 HA= 314.942697407026 XC= -23.802535983868 LO= -657.344997023791 NL= 17.334149727599 EW= 240.308984016442 PC= 0.000000000000 EN= -0.000166006585 PHYSICALLY CORRECT ENERGY = -78.592317297244 ---- iteration(total, unitcell, ionic, elelctronic) = 89 1 5 8 ---- TOTAL ENERGY FOR 89 -TH ITER= -78.592400338396 edel = -0.378598D-07 : SOLVER = SUBMAT + RMM3 KI= 29.969506942974 HA= 314.944548817440 XC= -23.802550612785 LO= -657.346891066650 NL= 17.334167709041 EW= 240.308984016442 PC= 0.000000000000 EN= -0.000166144860 PHYSICALLY CORRECT ENERGY = -78.592317265967 ---- iteration(total, unitcell, ionic, elelctronic) = 90 1 5 9 ---- TOTAL ENERGY FOR 90 -TH ITER= -78.592400352022 edel = -0.136254D-07 : SOLVER = SUBMAT + RMM3 KI= 29.969548557721 HA= 314.946093878505 XC= -23.802566585016 LO= -657.348486495825 NL= 17.334192611092 EW= 240.308984016442 PC= 0.000000000000 EN= -0.000166334942 PHYSICALLY CORRECT ENERGY = -78.592317184551 ---- iteration(total, unitcell, ionic, elelctronic) = 91 1 5 10 ---- TOTAL ENERGY FOR 91 -TH ITER= -78.592400367395 edel = -0.153728D-07 : SOLVER = SUBMAT + RMM3 KI= 29.969608934684 HA= 314.948012215387 XC= -23.802589539768 LO= -657.350469523665 NL= 17.334219784396 EW= 240.308984016442 PC= 0.000000000000 EN= -0.000166254871 PHYSICALLY CORRECT ENERGY = -78.592317239959 ---- iteration(total, unitcell, ionic, elelctronic) = 92 1 5 11 ---- TOTAL ENERGY FOR 92 -TH ITER= -78.592400373190 edel = -0.579489D-08 : SOLVER = SUBMAT + RMM3 KI= 29.969637175863 HA= 314.948186183631 XC= -23.802600611987 LO= -657.350670778146 NL= 17.334229952064 EW= 240.308984016442 PC= 0.000000000000 EN= -0.000166311056 PHYSICALLY CORRECT ENERGY = -78.592317217662 ---- iteration(total, unitcell, ionic, elelctronic) = 93 1 5 12 ---- TOTAL ENERGY FOR 93 -TH ITER= -78.592400379169 edel = -0.597896D-08 : SOLVER = SUBMAT + RMM3 KI= 29.969655695551 HA= 314.948746170925 XC= -23.802607371707 LO= -657.351252561237 NL= 17.334240021604 EW= 240.308984016442 PC= 0.000000000000 EN= -0.000166350746 PHYSICALLY CORRECT ENERGY = -78.592317203796 ---- iteration(total, unitcell, ionic, elelctronic) = 94 1 5 13 ---- TOTAL ENERGY FOR 94 -TH ITER= -78.592400393192 edel = -0.140232D-07 : SOLVER = SUBMAT + RMM3 KI= 29.969668204496 HA= 314.948833805784 XC= -23.802611906344 LO= -657.351355621923 NL= 17.334247554746 EW= 240.308984016442 PC= 0.000000000000 EN= -0.000166446392 PHYSICALLY CORRECT ENERGY = -78.592317169996 ---- iteration(total, unitcell, ionic, elelctronic) = 95 1 5 14 ---- TOTAL ENERGY FOR 95 -TH ITER= -78.592400405656 edel = -0.124643D-07 : SOLVER = SUBMAT + RMM3 KI= 29.969686496959 HA= 314.949324477354 XC= -23.802618509968 LO= -657.351864211922 NL= 17.334253777613 EW= 240.308984016442 PC= 0.000000000000 EN= -0.000166452134 PHYSICALLY CORRECT ENERGY = -78.592317179589 ---- iteration(total, unitcell, ionic, elelctronic) = 96 1 5 15 ---- TOTAL ENERGY FOR 96 -TH ITER= -78.592400409906 edel = -0.424970D-08 : SOLVER = SUBMAT + RMM3 KI= 29.969686668900 HA= 314.949499411935 XC= -23.802618451091 LO= -657.352040876959 NL= 17.334255299469 EW= 240.308984016442 PC= 0.000000000000 EN= -0.000166478602 PHYSICALLY CORRECT ENERGY = -78.592317170605 ---- iteration(total, unitcell, ionic, elelctronic) = 97 1 5 16 ---- TOTAL ENERGY FOR 97 -TH ITER= -78.592400405112 edel = 0.479331D-08 : SOLVER = SUBMAT + RMM3 KI= 29.969688351179 HA= 314.949616071689 XC= -23.802618844539 LO= -657.352159776393 NL= 17.334256239274 EW= 240.308984016442 PC= 0.000000000000 EN= -0.000166462764 PHYSICALLY CORRECT ENERGY = -78.592317173730 ---- iteration(total, unitcell, ionic, elelctronic) = 98 1 5 17 ---- TOTAL ENERGY FOR 98 -TH ITER= -78.592400405957 edel = -0.844366D-09 : SOLVER = SUBMAT + RMM3 KI= 29.969692702566 HA= 314.949763535109 XC= -23.802620496055 LO= -657.352311329325 NL= 17.334257645170 EW= 240.308984016442 PC= 0.000000000000 EN= -0.000166479864 PHYSICALLY CORRECT ENERGY = -78.592317166025 edeltb = -0.8444D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.118927628370D-01 at the iteration_ionic of 5 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 5 98 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 2 9.063866 5.442000 10.766765 -0.011809 0.000000 -0.001409 0.011893 !forc 2 12 5.448134 1.814000 36.476385 0.011809 0.000000 0.001409 0.011893 !forc 3 4 10.789653 1.814000 9.086923 0.007936 0.000000 -0.002596 0.008350 !forc 4 14 3.722347 5.442000 38.156227 -0.007936 0.000000 0.002596 0.008350 !forc 5 1 4.807247 5.442000 11.679717 -0.003133 0.000000 0.004812 0.005742 !forc 6 11 9.704753 1.814000 35.563433 0.003133 0.000000 -0.004812 0.005742 !forc 7 13 10.633373 5.442000 38.053247 -0.004001 0.000000 -0.002196 0.004564 !forc 8 3 3.878627 1.814000 9.189903 0.004001 0.000000 0.002196 0.004564 !forc 9 5 0.108091 1.814000 6.688293 -0.001426 0.000000 0.004223 0.004457 !forc 10 15 -0.108091 5.442000 40.554857 0.001426 0.000000 -0.004223 0.004457 F_ENF = ./nfefn.data , newly opened max. optimal force obtained from the BFGS update : 0.0300948042 ! iteration_ionic = 6 alf = 2.166667 aamin = 13.000000 ! kg = 43063 newldg = 14311 Ewald sum = 0.240080230293D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 98) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04300 19.03 8 1 2 11 betar_dot_Psi 0.04000 17.70 12 2 3 8 m_XC_cal_potential 0.03700 16.37 3 3 4 13 m_ES_WF_in_Rspace(1) 0.03400 15.04 42 4 5 26 m_Force_term_drv_of_flmt 0.01600 7.08 1 5 6 16 evolve_WFs_in_subspace 0.01200 5.31 2 6 7 12 energy_eigen_values 0.01200 5.31 4 7 8 22 m_CD_softpart 0.00800 3.54 1 8 9 29 m_ES_wf_extrpl 0.00800 3.54 1 9 10 10 modified_gram_schmidt 0.00500 2.21 4 10 Total cputime of ( 98 )-th iteration 0.22600 / 21.441 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 99 1 6 1 ---- TOTAL ENERGY FOR 99 -TH ITER= -78.593395471797 edel = -0.995066D-03 : SOLVER = SUBMAT + PKOSUGI KI= 29.963352025383 HA= 314.718807394684 XC= -23.801127124767 LO= -656.888121926656 NL= 17.333512705153 EW= 240.080230292725 PC= 0.000000000000 EN= -0.000048838319 PHYSICALLY CORRECT ENERGY = -78.593371052637 << CPU Time Consumption -- TOP 10 Subroutines ( 99) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05900 21.77 6 1 2 17 decide_correction_vector 0.05500 20.30 6 2 3 15 m_ES_Vnonlocal_W 0.04600 16.97 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04500 16.61 54 4 5 20 prepare_Hloc_phi 0.04100 15.13 6 5 6 11 betar_dot_Psi 0.03100 11.44 10 6 7 8 m_XC_cal_potential 0.02400 8.86 2 7 8 16 evolve_WFs_in_subspace 0.01300 4.80 2 8 9 22 m_CD_softpart 0.00900 3.32 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.58 6 10 Total cputime of ( 99 )-th iteration 0.27100 / 21.712 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 100 1 6 2 ---- TOTAL ENERGY FOR 100 -TH ITER= -78.593398408165 edel = -0.293637D-05 : SOLVER = SUBMAT + PKOSUGI KI= 29.963726910346 HA= 314.722967700072 XC= -23.801294738460 LO= -656.892753399880 NL= 17.333768558899 EW= 240.080230292725 PC= 0.000000000000 EN= -0.000043731867 PHYSICALLY CORRECT ENERGY = -78.593376542231 ---- iteration(total, unitcell, ionic, elelctronic) = 101 1 6 3 ---- TOTAL ENERGY FOR 101 -TH ITER= -78.593398633675 edel = -0.225511D-06 : SOLVER = SUBMAT + RMM3 KI= 29.963846538209 HA= 314.726288777233 XC= -23.801349344087 LO= -656.896241027818 NL= 17.333868497502 EW= 240.080230292725 PC= 0.000000000000 EN= -0.000042367438 PHYSICALLY CORRECT ENERGY = -78.593377449956 << CPU Time Consumption -- TOP 10 Subroutines ( 101) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 24.55 8 1 2 11 betar_dot_Psi 0.03400 20.36 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02600 15.57 36 3 4 8 m_XC_cal_potential 0.02400 14.37 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.38 2 5 6 22 m_CD_softpart 0.00900 5.39 1 6 7 12 energy_eigen_values 0.00500 2.99 2 7 8 10 modified_gram_schmidt 0.00200 1.20 2 8 9 9 m_ESlhxc_potential 0.00100 0.60 1 9 10 23 m_CD_hardpart 0.00100 0.60 1 10 Total cputime of ( 101 )-th iteration 0.16700 / 22.151 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 102 1 6 4 ---- TOTAL ENERGY FOR 102 -TH ITER= -78.593398696955 edel = -0.632793D-07 : SOLVER = SUBMAT + RMM3 KI= 29.963828577096 HA= 314.726748028545 XC= -23.801344082800 LO= -656.896693519752 NL= 17.333873850545 EW= 240.080230292725 PC= 0.000000000000 EN= -0.000041843315 PHYSICALLY CORRECT ENERGY = -78.593377775297 ---- iteration(total, unitcell, ionic, elelctronic) = 103 1 6 5 ---- TOTAL ENERGY FOR 103 -TH ITER= -78.593398741947 edel = -0.449920D-07 : SOLVER = SUBMAT + RMM3 KI= 29.963780612466 HA= 314.726515006680 XC= -23.801334892172 LO= -656.896474496761 NL= 17.333925815444 EW= 240.080230292725 PC= 0.000000000000 EN= -0.000041080329 PHYSICALLY CORRECT ENERGY = -78.593378201782 ---- iteration(total, unitcell, ionic, elelctronic) = 104 1 6 6 ---- TOTAL ENERGY FOR 104 -TH ITER= -78.593398808468 edel = -0.665214D-07 : SOLVER = SUBMAT + RMM3 KI= 29.963722535986 HA= 314.724223683872 XC= -23.801312216404 LO= -656.894127802100 NL= 17.333905983182 EW= 240.080230292725 PC= 0.000000000000 EN= -0.000041285729 PHYSICALLY CORRECT ENERGY = -78.593378165603 ---- iteration(total, unitcell, ionic, elelctronic) = 105 1 6 7 ---- TOTAL ENERGY FOR 105 -TH ITER= -78.593398856165 edel = -0.476970D-07 : SOLVER = SUBMAT + RMM3 KI= 29.963656890409 HA= 314.721628731216 XC= -23.801287729788 LO= -656.891471768263 NL= 17.333886019874 EW= 240.080230292725 PC= 0.000000000000 EN= -0.000041292338 PHYSICALLY CORRECT ENERGY = -78.593378209996 ---- iteration(total, unitcell, ionic, elelctronic) = 106 1 6 8 ---- TOTAL ENERGY FOR 106 -TH ITER= -78.593398866752 edel = -0.105873D-07 : SOLVER = SUBMAT + RMM3 KI= 29.963626623717 HA= 314.720477770344 XC= -23.801276692751 LO= -656.890280698101 NL= 17.333864897799 EW= 240.080230292725 PC= 0.000000000000 EN= -0.000041060485 PHYSICALLY CORRECT ENERGY = -78.593378336510 ---- iteration(total, unitcell, ionic, elelctronic) = 107 1 6 9 ---- TOTAL ENERGY FOR 107 -TH ITER= -78.593398881561 edel = -0.148090D-07 : SOLVER = SUBMAT + RMM3 KI= 29.963579391032 HA= 314.718640034974 XC= -23.801258564703 LO= -656.888391728779 NL= 17.333842833836 EW= 240.080230292725 PC= 0.000000000000 EN= -0.000041140646 PHYSICALLY CORRECT ENERGY = -78.593378311238 << CPU Time Consumption -- TOP 10 Subroutines ( 107) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04200 23.08 8 1 2 11 betar_dot_Psi 0.03300 18.13 10 2 3 8 m_XC_cal_potential 0.03200 17.58 2 3 4 13 m_ES_WF_in_Rspace(1) 0.02600 14.29 36 4 5 16 evolve_WFs_in_subspace 0.01300 7.14 2 5 6 22 m_CD_softpart 0.01200 6.59 1 6 7 12 energy_eigen_values 0.00400 2.20 2 7 8 10 modified_gram_schmidt 0.00200 1.10 2 8 9 23 m_CD_hardpart 0.00100 0.55 1 9 10 24 m_CD_convergence_check 0.00100 0.55 1 10 Total cputime of ( 107 )-th iteration 0.18200 / 23.171 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 108 1 6 10 ---- TOTAL ENERGY FOR 108 -TH ITER= -78.593398886452 edel = -0.489092D-08 : SOLVER = SUBMAT + RMM3 KI= 29.963542975519 HA= 314.717880976130 XC= -23.801243840075 LO= -656.887599008296 NL= 17.333830942936 EW= 240.080230292725 PC= 0.000000000000 EN= -0.000041225392 PHYSICALLY CORRECT ENERGY = -78.593378273756 << CPU Time Consumption -- TOP 10 Subroutines ( 108) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 24.55 8 1 2 11 betar_dot_Psi 0.03500 20.96 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 16.17 36 3 4 8 m_XC_cal_potential 0.02400 14.37 2 4 5 16 evolve_WFs_in_subspace 0.01200 7.19 2 5 6 22 m_CD_softpart 0.00900 5.39 1 6 7 12 energy_eigen_values 0.00500 2.99 2 7 8 10 modified_gram_schmidt 0.00200 1.20 2 8 9 23 m_CD_hardpart 0.00100 0.60 1 9 10 25 m_CD_mix_pulay 0.00100 0.60 1 10 Total cputime of ( 108 )-th iteration 0.16700 / 23.338 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 109 1 6 11 ---- TOTAL ENERGY FOR 109 -TH ITER= -78.593398882343 edel = 0.410934D-08 : SOLVER = SUBMAT + RMM3 KI= 29.963519939488 HA= 314.717326198442 XC= -23.801235341533 LO= -656.887018677556 NL= 17.333819869509 EW= 240.080230292725 PC= 0.000000000000 EN= -0.000041163419 PHYSICALLY CORRECT ENERGY = -78.593378300634 ---- iteration(total, unitcell, ionic, elelctronic) = 110 1 6 12 ---- TOTAL ENERGY FOR 110 -TH ITER= -78.593398885505 edel = -0.316254D-08 : SOLVER = SUBMAT + RMM3 KI= 29.963501479067 HA= 314.716918472488 XC= -23.801228664529 LO= -656.886590805599 NL= 17.333811437807 EW= 240.080230292725 PC= 0.000000000000 EN= -0.000041097466 PHYSICALLY CORRECT ENERGY = -78.593378336772 ---- iteration(total, unitcell, ionic, elelctronic) = 111 1 6 13 ---- TOTAL ENERGY FOR 111 -TH ITER= -78.593398886859 edel = -0.135358D-08 : SOLVER = SUBMAT + RMM3 KI= 29.963482581681 HA= 314.716584412954 XC= -23.801221214331 LO= -656.886237316139 NL= 17.333803474419 EW= 240.080230292725 PC= 0.000000000000 EN= -0.000041118167 PHYSICALLY CORRECT ENERGY = -78.593378327775 edeltb = -0.1354D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.128791548593D-01 at the iteration_ionic of 6 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 6 111 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 2 9.038877 5.442000 10.750949 -0.012840 0.000000 -0.000999 0.012879 !forc 2 12 5.473123 1.814000 36.492201 0.012840 0.000000 0.000999 0.012879 !forc 3 4 10.785493 1.814000 9.096604 0.009947 0.000000 -0.003815 0.010653 !forc 4 14 3.726507 5.442000 38.146546 -0.009947 0.000000 0.003815 0.010653 !forc 5 5 0.136973 1.814000 6.696749 -0.004702 0.000000 0.004371 0.006420 !forc 6 15 -0.136973 5.442000 40.546400 0.004702 0.000000 -0.004371 0.006420 !forc 7 11 9.727192 1.814000 35.547075 0.002295 0.000000 -0.005343 0.005814 !forc 8 1 4.784808 5.442000 11.696074 -0.002295 0.000000 0.005343 0.005814 !forc 9 6 7.208871 1.814000 6.277563 -0.000333 0.000000 -0.005487 0.005497 !forc 10 16 7.303129 5.442000 40.965587 0.000333 0.000000 0.005487 0.005497 F_ENF = ./nfefn.data , newly opened max. optimal force obtained from the BFGS update : 0.1670073737 ! iteration_ionic = 7 alf = 2.166667 aamin = 13.000000 ! kg = 43063 newldg = 14311 Ewald sum = 0.238832075953D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 111) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04300 18.94 8 1 2 11 betar_dot_Psi 0.03900 17.18 12 2 3 8 m_XC_cal_potential 0.03600 15.86 3 3 4 13 m_ES_WF_in_Rspace(1) 0.03100 13.66 42 4 5 26 m_Force_term_drv_of_flmt 0.01700 7.49 1 5 6 16 evolve_WFs_in_subspace 0.01200 5.29 2 6 7 12 energy_eigen_values 0.01000 4.41 4 7 8 22 m_CD_softpart 0.00800 3.52 1 8 9 29 m_ES_wf_extrpl 0.00800 3.52 1 9 10 10 modified_gram_schmidt 0.00500 2.20 4 10 Total cputime of ( 111 )-th iteration 0.22700 / 23.901 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 112 1 7 1 ---- TOTAL ENERGY FOR 112 -TH ITER= -78.596241392153 edel = -0.284251D-02 : SOLVER = SUBMAT + PKOSUGI KI= 29.906789789093 HA= 313.466716364242 XC= -23.782080066853 LO= -654.346273165389 NL= 17.326529734158 EW= 238.832075952596 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 112) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05900 21.77 6 1 2 17 decide_correction_vector 0.05700 21.03 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04500 16.61 54 3 4 15 m_ES_Vnonlocal_W 0.04400 16.24 8 4 5 20 prepare_Hloc_phi 0.04100 15.13 6 5 6 11 betar_dot_Psi 0.03200 11.81 10 6 7 8 m_XC_cal_potential 0.02400 8.86 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.17 2 8 9 22 m_CD_softpart 0.00900 3.32 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.58 6 10 Total cputime of ( 112 )-th iteration 0.27100 / 24.172 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 113 1 7 2 ---- TOTAL ENERGY FOR 113 -TH ITER= -78.596810758752 edel = -0.569367D-03 : SOLVER = SUBMAT + PKOSUGI KI= 29.908219663314 HA= 313.441788637022 XC= -23.783491780343 LO= -654.322549821667 NL= 17.327146590326 EW= 238.832075952596 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 114 1 7 3 ---- TOTAL ENERGY FOR 114 -TH ITER= -78.596912554986 edel = -0.101796D-03 : SOLVER = SUBMAT + RMM3 KI= 29.909836363764 HA= 313.454696612942 XC= -23.784335691655 LO= -654.337315609426 NL= 17.328129816794 EW= 238.832075952596 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 114) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04300 25.60 8 1 2 11 betar_dot_Psi 0.03100 18.45 10 2 3 13 m_ES_WF_in_Rspace(1) 0.03000 17.86 36 3 4 8 m_XC_cal_potential 0.02400 14.29 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.33 2 5 6 22 m_CD_softpart 0.00800 4.76 1 6 7 12 energy_eigen_values 0.00600 3.57 2 7 8 10 modified_gram_schmidt 0.00200 1.19 2 8 9 23 m_CD_hardpart 0.00100 0.60 1 9 Total cputime of ( 114 )-th iteration 0.16800 / 24.610 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 115 1 7 4 ---- TOTAL ENERGY FOR 115 -TH ITER= -78.596946478982 edel = -0.339240D-04 : SOLVER = SUBMAT + RMM3 KI= 29.911345363308 HA= 313.473761767886 XC= -23.784984897898 LO= -654.357730821820 NL= 17.328586156947 EW= 238.832075952596 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 116 1 7 5 ---- TOTAL ENERGY FOR 116 -TH ITER= -78.596962704108 edel = -0.162251D-04 : SOLVER = SUBMAT + RMM3 KI= 29.913009522711 HA= 313.504454805057 XC= -23.785662575339 LO= -654.389951885456 NL= 17.329111476324 EW= 238.832075952596 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 117 1 7 6 ---- TOTAL ENERGY FOR 117 -TH ITER= -78.596964059457 edel = -0.135535D-05 : SOLVER = SUBMAT + RMM3 KI= 29.913155434156 HA= 313.512353121053 XC= -23.785722582513 LO= -654.397841917327 NL= 17.329015932578 EW= 238.832075952596 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 118 1 7 7 ---- TOTAL ENERGY FOR 118 -TH ITER= -78.596964970716 edel = -0.911259D-06 : SOLVER = SUBMAT + RMM3 KI= 29.912869202053 HA= 313.506745740797 XC= -23.785600962337 LO= -654.392012469913 NL= 17.328957566088 EW= 238.832075952596 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 119 1 7 8 ---- TOTAL ENERGY FOR 119 -TH ITER= -78.596965618689 edel = -0.647973D-06 : SOLVER = SUBMAT + RMM3 KI= 29.912813686565 HA= 313.503215254910 XC= -23.785592853670 LO= -654.388431692292 NL= 17.328954033201 EW= 238.832075952596 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 120 1 7 9 ---- TOTAL ENERGY FOR 120 -TH ITER= -78.596966132851 edel = -0.514162D-06 : SOLVER = SUBMAT + RMM3 KI= 29.912809469151 HA= 313.498589846394 XC= -23.785603396208 LO= -654.383768375047 NL= 17.328930370263 EW= 238.832075952596 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 121 1 7 10 ---- TOTAL ENERGY FOR 121 -TH ITER= -78.596966489194 edel = -0.356343D-06 : SOLVER = SUBMAT + RMM3 KI= 29.912701468793 HA= 313.494591955459 XC= -23.785560938214 LO= -654.379633580797 NL= 17.328858652968 EW= 238.832075952596 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 122 1 7 11 ---- TOTAL ENERGY FOR 122 -TH ITER= -78.596966844216 edel = -0.355022D-06 : SOLVER = SUBMAT + RMM3 KI= 29.912491212812 HA= 313.488821623120 XC= -23.785470160927 LO= -654.373628349433 NL= 17.328742877616 EW= 238.832075952596 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 123 1 7 12 ---- TOTAL ENERGY FOR 123 -TH ITER= -78.596967030584 edel = -0.186368D-06 : SOLVER = SUBMAT + RMM3 KI= 29.912345228123 HA= 313.484353135690 XC= -23.785417258925 LO= -654.369005376278 NL= 17.328681288210 EW= 238.832075952596 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 124 1 7 13 ---- TOTAL ENERGY FOR 124 -TH ITER= -78.596967146199 edel = -0.115615D-06 : SOLVER = SUBMAT + RMM3 KI= 29.912290738963 HA= 313.482317442746 XC= -23.785399658852 LO= -654.366922104654 NL= 17.328670483003 EW= 238.832075952596 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 125 1 7 14 ---- TOTAL ENERGY FOR 125 -TH ITER= -78.596967187728 edel = -0.415294D-07 : SOLVER = SUBMAT + RMM3 KI= 29.912122766806 HA= 313.477730584083 XC= -23.785334099548 LO= -654.362151883028 NL= 17.328589491363 EW= 238.832075952596 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 126 1 7 15 ---- TOTAL ENERGY FOR 126 -TH ITER= -78.596967288885 edel = -0.101156D-06 : SOLVER = SUBMAT + RMM3 KI= 29.911889870189 HA= 313.471160879826 XC= -23.785239691845 LO= -654.355328770765 NL= 17.328474471114 EW= 238.832075952596 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 127 1 7 16 ---- TOTAL ENERGY FOR 127 -TH ITER= -78.596967344245 edel = -0.553599D-07 : SOLVER = SUBMAT + RMM3 KI= 29.911834350999 HA= 313.469626019208 XC= -23.785221103665 LO= -654.353739747760 NL= 17.328457184377 EW= 238.832075952596 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 128 1 7 17 ---- TOTAL ENERGY FOR 128 -TH ITER= -78.596967387187 edel = -0.429422D-07 : SOLVER = SUBMAT + RMM3 KI= 29.911840887915 HA= 313.470578736693 XC= -23.785224025311 LO= -654.354702965397 NL= 17.328464026317 EW= 238.832075952596 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 129 1 7 18 ---- TOTAL ENERGY FOR 129 -TH ITER= -78.596967390534 edel = -0.334688D-08 : SOLVER = SUBMAT + RMM3 KI= 29.911813891291 HA= 313.469864367667 XC= -23.785213329627 LO= -654.353962547167 NL= 17.328454274706 EW= 238.832075952596 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 130 1 7 19 ---- TOTAL ENERGY FOR 130 -TH ITER= -78.596967392706 edel = -0.217219D-08 : SOLVER = SUBMAT + RMM3 KI= 29.911816806896 HA= 313.469979286979 XC= -23.785214486781 LO= -654.354085077245 NL= 17.328460124849 EW= 238.832075952596 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 131 1 7 20 ---- TOTAL ENERGY FOR 131 -TH ITER= -78.596967393852 edel = -0.114568D-08 : SOLVER = SUBMAT + RMM3 KI= 29.911817863267 HA= 313.470037882906 XC= -23.785214905798 LO= -654.354147231565 NL= 17.328463044742 EW= 238.832075952596 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1146D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.164890423605D-01 at the iteration_ionic of 7 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 7 131 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 5 0.261954 1.814000 6.745710 -0.016178 0.000000 0.003186 0.016489 !forc 2 15 -0.261954 5.442000 40.497440 0.016178 0.000000 -0.003186 0.016489 !forc 3 14 3.724918 5.442000 38.108498 -0.012157 0.000000 0.007029 0.014042 !forc 4 4 10.787082 1.814000 9.134651 0.012157 0.000000 -0.007029 0.014042 !forc 5 2 8.891424 5.442000 10.672532 -0.009016 0.000000 -0.000119 0.009017 !forc 6 12 5.620576 1.814000 36.570618 0.009016 0.000000 0.000119 0.009017 !forc 7 6 7.207764 1.814000 6.248942 0.002566 0.000000 -0.007584 0.008006 !forc 8 16 7.304236 5.442000 40.994208 -0.002566 0.000000 0.007584 0.008006 !forc 9 9 3.503899 5.442000 1.337079 -0.001325 0.000000 -0.006318 0.006455 !forc 10 19 11.008101 1.814000 45.906071 0.001325 0.000000 0.006318 0.006455 F_ENF = ./nfefn.data , newly opened max. optimal force obtained from the BFGS update : 0.0499715700 ! iteration_ionic = 8 alf = 2.166667 aamin = 13.000000 ! kg = 43063 newldg = 14311 Ewald sum = 0.238461166147D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 131) >> no id subroutine name time(sec) r(%) count no(2) 1 11 betar_dot_Psi 0.04100 18.22 12 1 2 15 m_ES_Vnonlocal_W 0.04000 17.78 8 2 3 8 m_XC_cal_potential 0.03600 16.00 3 3 4 13 m_ES_WF_in_Rspace(1) 0.02900 12.89 42 4 5 26 m_Force_term_drv_of_flmt 0.01700 7.56 1 5 6 16 evolve_WFs_in_subspace 0.01400 6.22 2 6 7 12 energy_eigen_values 0.00900 4.00 4 7 8 22 m_CD_softpart 0.00800 3.56 1 8 9 29 m_ES_wf_extrpl 0.00800 3.56 1 9 10 10 modified_gram_schmidt 0.00400 1.78 4 10 Total cputime of ( 131 )-th iteration 0.22500 / 27.526 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 132 1 8 1 ---- TOTAL ENERGY FOR 132 -TH ITER= -78.598609283778 edel = -0.164189D-02 : SOLVER = SUBMAT + PKOSUGI KI= 29.894341080590 HA= 313.168228976152 XC= -23.780263446341 LO= -653.667084502195 NL= 17.325002460776 EW= 238.461166147240 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 132) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06000 22.06 6 1 2 17 decide_correction_vector 0.05500 20.22 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04500 16.54 54 3 4 15 m_ES_Vnonlocal_W 0.04500 16.54 8 4 5 20 prepare_Hloc_phi 0.04000 14.71 6 5 6 11 betar_dot_Psi 0.03200 11.76 10 6 7 8 m_XC_cal_potential 0.02400 8.82 2 7 8 16 evolve_WFs_in_subspace 0.01300 4.78 2 8 9 22 m_CD_softpart 0.00800 2.94 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.21 6 10 Total cputime of ( 132 )-th iteration 0.27200 / 27.797 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 133 1 8 2 ---- TOTAL ENERGY FOR 133 -TH ITER= -78.598791051886 edel = -0.181768D-03 : SOLVER = SUBMAT + PKOSUGI KI= 29.892461648539 HA= 313.146511159201 XC= -23.779158259335 LO= -653.644133446954 NL= 17.324361699423 EW= 238.461166147240 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 134 1 8 3 ---- TOTAL ENERGY FOR 134 -TH ITER= -78.598838411765 edel = -0.473599D-04 : SOLVER = SUBMAT + RMM3 KI= 29.891212895760 HA= 313.129083698388 XC= -23.778557112528 LO= -653.625356563532 NL= 17.323612522907 EW= 238.461166147240 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 134) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 23.03 8 1 2 11 betar_dot_Psi 0.03400 19.10 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 15.73 36 3 4 8 m_XC_cal_potential 0.02400 13.48 2 4 5 16 evolve_WFs_in_subspace 0.01400 7.87 2 5 6 10 modified_gram_schmidt 0.01200 6.74 2 6 7 22 m_CD_softpart 0.00900 5.06 1 7 8 12 energy_eigen_values 0.00500 2.81 2 8 9 23 m_CD_hardpart 0.00100 0.56 1 9 Total cputime of ( 134 )-th iteration 0.17800 / 28.246 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 135 1 8 4 ---- TOTAL ENERGY FOR 135 -TH ITER= -78.598855403557 edel = -0.169918D-04 : SOLVER = SUBMAT + RMM3 KI= 29.890181365964 HA= 313.112717873956 XC= -23.778123785299 LO= -653.608051448497 NL= 17.323254443079 EW= 238.461166147240 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 135) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04300 25.75 8 1 2 11 betar_dot_Psi 0.03100 18.56 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 16.77 36 3 4 8 m_XC_cal_potential 0.02400 14.37 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.38 2 5 6 22 m_CD_softpart 0.00800 4.79 1 6 7 12 energy_eigen_values 0.00600 3.59 2 7 8 10 modified_gram_schmidt 0.00200 1.20 2 8 9 23 m_CD_hardpart 0.00100 0.60 1 9 Total cputime of ( 135 )-th iteration 0.16700 / 28.413 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 136 1 8 5 ---- TOTAL ENERGY FOR 136 -TH ITER= -78.598864612513 edel = -0.920896D-05 : SOLVER = SUBMAT + RMM3 KI= 29.888958673203 HA= 313.087094309651 XC= -23.777634720595 LO= -653.581232132473 NL= 17.322783110461 EW= 238.461166147240 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 137 1 8 6 ---- TOTAL ENERGY FOR 137 -TH ITER= -78.598865276426 edel = -0.663913D-06 : SOLVER = SUBMAT + RMM3 KI= 29.888894848459 HA= 313.079581657075 XC= -23.777614347402 LO= -653.573761975851 NL= 17.322868394053 EW= 238.461166147240 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 138 1 8 7 ---- TOTAL ENERGY FOR 138 -TH ITER= -78.598865622187 edel = -0.345761D-06 : SOLVER = SUBMAT + RMM3 KI= 29.889078409218 HA= 313.082827964949 XC= -23.777691651117 LO= -653.577156831003 NL= 17.322910338528 EW= 238.461166147240 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 139 1 8 8 ---- TOTAL ENERGY FOR 139 -TH ITER= -78.598865935572 edel = -0.313385D-06 : SOLVER = SUBMAT + RMM3 KI= 29.889129609205 HA= 313.085389091154 XC= -23.777702336992 LO= -653.579763250338 NL= 17.322914804159 EW= 238.461166147240 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 140 1 8 9 ---- TOTAL ENERGY FOR 140 -TH ITER= -78.598866165595 edel = -0.230023D-06 : SOLVER = SUBMAT + RMM3 KI= 29.889093530132 HA= 313.087399415369 XC= -23.777681788159 LO= -653.581750050122 NL= 17.322906579946 EW= 238.461166147240 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 141 1 8 10 ---- TOTAL ENERGY FOR 141 -TH ITER= -78.598866353904 edel = -0.188310D-06 : SOLVER = SUBMAT + RMM3 KI= 29.889129691606 HA= 313.089802075253 XC= -23.777695105819 LO= -653.584211429661 NL= 17.322942267476 EW= 238.461166147240 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 142 1 8 11 ---- TOTAL ENERGY FOR 142 -TH ITER= -78.598866589307 edel = -0.235403D-06 : SOLVER = SUBMAT + RMM3 KI= 29.889252109992 HA= 313.094015373428 XC= -23.777744119445 LO= -653.588570698533 NL= 17.323014598012 EW= 238.461166147240 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 143 1 8 12 ---- TOTAL ENERGY FOR 143 -TH ITER= -78.598866687005 edel = -0.976979D-07 : SOLVER = SUBMAT + RMM3 KI= 29.889367241612 HA= 313.097573670468 XC= -23.777785995745 LO= -653.592254841803 NL= 17.323067091223 EW= 238.461166147240 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 144 1 8 13 ---- TOTAL ENERGY FOR 144 -TH ITER= -78.598866748814 edel = -0.618093D-07 : SOLVER = SUBMAT + RMM3 KI= 29.889440735502 HA= 313.098515636822 XC= -23.777815044734 LO= -653.593275010939 NL= 17.323100787296 EW= 238.461166147240 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 145 1 8 14 ---- TOTAL ENERGY FOR 145 -TH ITER= -78.598866794297 edel = -0.454831D-07 : SOLVER = SUBMAT + RMM3 KI= 29.889557718673 HA= 313.101452121217 XC= -23.777860636230 LO= -653.596342725300 NL= 17.323160580103 EW= 238.461166147240 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 146 1 8 15 ---- TOTAL ENERGY FOR 146 -TH ITER= -78.598866848279 edel = -0.539816D-07 : SOLVER = SUBMAT + RMM3 KI= 29.889619799278 HA= 313.103818899589 XC= -23.777884535405 LO= -653.598767585492 NL= 17.323180426511 EW= 238.461166147240 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 147 1 8 16 ---- TOTAL ENERGY FOR 147 -TH ITER= -78.598866850549 edel = -0.227034D-08 : SOLVER = SUBMAT + RMM3 KI= 29.889681520437 HA= 313.105756779288 XC= -23.777907676329 LO= -653.600772466436 NL= 17.323208845251 EW= 238.461166147240 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 148 1 8 17 ---- TOTAL ENERGY FOR 148 -TH ITER= -78.598866869486 edel = -0.189369D-07 : SOLVER = SUBMAT + RMM3 KI= 29.889670107313 HA= 313.105121494307 XC= -23.777901673131 LO= -653.600125122792 NL= 17.323202177578 EW= 238.461166147240 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 149 1 8 18 ---- TOTAL ENERGY FOR 149 -TH ITER= -78.598866872686 edel = -0.320001D-08 : SOLVER = SUBMAT + RMM3 KI= 29.889679365400 HA= 313.105286806511 XC= -23.777905323525 LO= -653.600300942936 NL= 17.323207074624 EW= 238.461166147240 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 150 1 8 19 ---- TOTAL ENERGY FOR 150 -TH ITER= -78.598866874015 edel = -0.132917D-08 : SOLVER = SUBMAT + RMM3 KI= 29.889679404404 HA= 313.105299397872 XC= -23.777905055985 LO= -653.600312478584 NL= 17.323205711038 EW= 238.461166147240 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1329D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.155207038260D-01 at the iteration_ionic of 8 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 8 150 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 5 0.271628 1.814000 6.761546 -0.015261 0.000000 0.002828 0.015521 !forc 2 15 -0.271628 5.442000 40.481604 0.015261 0.000000 -0.002828 0.015521 !forc 3 14 3.708013 5.442000 38.108925 -0.008123 0.000000 0.005695 0.009920 !forc 4 4 10.803987 1.814000 9.134225 0.008123 0.000000 -0.005695 0.009920 !forc 5 6 7.210014 1.814000 6.232780 0.003299 0.000000 -0.006082 0.006920 !forc 6 16 7.301986 5.442000 41.010370 -0.003299 0.000000 0.006082 0.006920 !forc 7 11 9.865780 1.814000 35.428060 0.001302 0.000000 -0.006209 0.006344 !forc 8 1 4.646220 5.442000 11.815090 -0.001302 0.000000 0.006209 0.006344 !forc 9 12 5.667403 1.814000 36.588063 0.005115 0.000000 0.001278 0.005273 !forc 10 2 8.844597 5.442000 10.655086 -0.005115 0.000000 -0.001278 0.005273 F_ENF = ./nfefn.data , newly opened max. optimal force obtained from the BFGS update : 0.0925873008 ! iteration_ionic = 9 alf = 2.166667 aamin = 13.000000 ! kg = 43063 newldg = 14311 Ewald sum = 0.237742059195D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 150) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04400 19.30 8 1 2 11 betar_dot_Psi 0.03800 16.67 12 2 3 8 m_XC_cal_potential 0.03600 15.79 3 3 4 13 m_ES_WF_in_Rspace(1) 0.03100 13.60 42 4 5 26 m_Force_term_drv_of_flmt 0.01700 7.46 1 5 6 16 evolve_WFs_in_subspace 0.01400 6.14 2 6 7 12 energy_eigen_values 0.01000 4.39 4 7 8 22 m_CD_softpart 0.00800 3.51 1 8 9 29 m_ES_wf_extrpl 0.00800 3.51 1 9 10 10 modified_gram_schmidt 0.00500 2.19 4 10 Total cputime of ( 150 )-th iteration 0.22800 / 30.994 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 151 1 9 1 ---- TOTAL ENERGY FOR 151 -TH ITER= -78.601808234047 edel = -0.294136D-02 : SOLVER = SUBMAT + PKOSUGI KI= 29.841713436537 HA= 312.430736464813 XC= -23.761354148850 LO= -652.165655081027 NL= 17.310691899719 EW= 237.742059194760 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 151) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 21.40 6 1 2 17 decide_correction_vector 0.05500 20.30 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04500 16.61 54 3 4 15 m_ES_Vnonlocal_W 0.04500 16.61 8 4 5 20 prepare_Hloc_phi 0.04300 15.87 6 5 6 11 betar_dot_Psi 0.03100 11.44 10 6 7 8 m_XC_cal_potential 0.02500 9.23 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.17 2 8 9 22 m_CD_softpart 0.00800 2.95 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.21 6 10 Total cputime of ( 151 )-th iteration 0.27100 / 31.266 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 152 1 9 2 ---- TOTAL ENERGY FOR 152 -TH ITER= -78.601815962590 edel = -0.772854D-05 : SOLVER = SUBMAT + PKOSUGI KI= 29.841552699743 HA= 312.423904173841 XC= -23.761268195346 LO= -652.158739857091 NL= 17.310676021503 EW= 237.742059194760 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 153 1 9 3 ---- TOTAL ENERGY FOR 153 -TH ITER= -78.601817891554 edel = -0.192896D-05 : SOLVER = SUBMAT + RMM3 KI= 29.841536288014 HA= 312.418237753901 XC= -23.761254307323 LO= -652.153104986599 NL= 17.310708165693 EW= 237.742059194760 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 153) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04300 25.75 8 1 2 11 betar_dot_Psi 0.03300 19.76 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 17.37 36 3 4 8 m_XC_cal_potential 0.02400 14.37 2 4 5 16 evolve_WFs_in_subspace 0.01200 7.19 2 5 6 22 m_CD_softpart 0.00900 5.39 1 6 7 12 energy_eigen_values 0.00600 3.59 2 7 8 10 modified_gram_schmidt 0.00200 1.20 2 8 9 23 m_CD_hardpart 0.00100 0.60 1 9 Total cputime of ( 153 )-th iteration 0.16700 / 31.704 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 154 1 9 4 ---- TOTAL ENERGY FOR 154 -TH ITER= -78.601818481068 edel = -0.589514D-06 : SOLVER = SUBMAT + RMM3 KI= 29.841563829157 HA= 312.415524163094 XC= -23.761263540413 LO= -652.150429988457 NL= 17.310727860790 EW= 237.742059194760 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 155 1 9 5 ---- TOTAL ENERGY FOR 155 -TH ITER= -78.601818916111 edel = -0.435043D-06 : SOLVER = SUBMAT + RMM3 KI= 29.841508509779 HA= 312.409670973341 XC= -23.761240222906 LO= -652.144557547027 NL= 17.310740175941 EW= 237.742059194760 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 156 1 9 6 ---- TOTAL ENERGY FOR 156 -TH ITER= -78.601819034622 edel = -0.118511D-06 : SOLVER = SUBMAT + RMM3 KI= 29.841453135022 HA= 312.406271611461 XC= -23.761219441789 LO= -652.141098532501 NL= 17.310714998424 EW= 237.742059194760 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 157 1 9 7 ---- TOTAL ENERGY FOR 157 -TH ITER= -78.601819073144 edel = -0.385216D-07 : SOLVER = SUBMAT + RMM3 KI= 29.841412091184 HA= 312.404118996288 XC= -23.761203065736 LO= -652.138908782556 NL= 17.310702492915 EW= 237.742059194760 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 158 1 9 8 ---- TOTAL ENERGY FOR 158 -TH ITER= -78.601819088823 edel = -0.156790D-07 : SOLVER = SUBMAT + RMM3 KI= 29.841385915478 HA= 312.403339220281 XC= -23.761191674545 LO= -652.138097297465 NL= 17.310685552667 EW= 237.742059194760 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 159 1 9 9 ---- TOTAL ENERGY FOR 159 -TH ITER= -78.601819095362 edel = -0.653876D-08 : SOLVER = SUBMAT + RMM3 KI= 29.841354448585 HA= 312.402421707756 XC= -23.761179540265 LO= -652.137145866961 NL= 17.310670960762 EW= 237.742059194760 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 160 1 9 10 ---- TOTAL ENERGY FOR 160 -TH ITER= -78.601819099746 edel = -0.438430D-08 : SOLVER = SUBMAT + RMM3 KI= 29.841337296355 HA= 312.401929844291 XC= -23.761173509495 LO= -652.136636374505 NL= 17.310664448847 EW= 237.742059194760 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 161 1 9 11 ---- TOTAL ENERGY FOR 161 -TH ITER= -78.601819100638 edel = -0.892484D-09 : SOLVER = SUBMAT + RMM3 KI= 29.841326784332 HA= 312.401805520839 XC= -23.761169608818 LO= -652.136500646039 NL= 17.310659654287 EW= 237.742059194760 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.8925D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.684218093263D-02 at the iteration_ionic of 9 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 9 161 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 5 0.244208 1.814000 6.795188 -0.006568 0.000000 0.001917 0.006842 !forc 2 15 -0.244208 5.442000 40.447962 0.006568 0.000000 -0.001917 0.006842 !forc 3 11 9.909132 1.814000 35.368636 0.002151 0.000000 -0.006156 0.006521 !forc 4 1 4.602868 5.442000 11.874514 -0.002151 0.000000 0.006156 0.006521 !forc 5 12 5.755343 1.814000 36.617028 -0.004496 0.000000 0.004541 0.006390 !forc 6 2 8.756657 5.442000 10.626122 0.004496 0.000000 -0.004541 0.006390 !forc 7 14 3.657239 5.442000 38.126675 0.005377 0.000000 0.000198 0.005381 !forc 8 4 10.854761 1.814000 9.116474 -0.005377 0.000000 -0.000198 0.005381 !forc 9 6 7.221600 1.814000 6.190976 0.003817 0.000000 -0.000301 0.003829 !forc 10 16 7.290400 5.442000 41.052174 -0.003817 0.000000 0.000301 0.003829 F_ENF = ./nfefn.data , newly opened max. optimal force obtained from the BFGS update : 0.0135914707 ! iteration_ionic = 10 alf = 2.166667 aamin = 13.000000 ! kg = 43063 newldg = 14311 Ewald sum = 0.237682636788D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 161) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04400 19.47 8 1 2 11 betar_dot_Psi 0.03700 16.37 12 2 3 13 m_ES_WF_in_Rspace(1) 0.03600 15.93 42 3 4 8 m_XC_cal_potential 0.03600 15.93 3 4 5 26 m_Force_term_drv_of_flmt 0.01700 7.52 1 5 6 16 evolve_WFs_in_subspace 0.01300 5.75 2 6 7 12 energy_eigen_values 0.01200 5.31 4 7 8 22 m_CD_softpart 0.00800 3.54 1 8 9 29 m_ES_wf_extrpl 0.00800 3.54 1 9 10 10 modified_gram_schmidt 0.00500 2.21 4 10 Total cputime of ( 161 )-th iteration 0.22600 / 33.102 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 162 1 10 1 ---- TOTAL ENERGY FOR 162 -TH ITER= -78.602194362052 edel = -0.375261D-03 : SOLVER = SUBMAT + PKOSUGI KI= 29.837087329864 HA= 312.339784728510 XC= -23.759697527991 LO= -652.011619127799 NL= 17.309613447322 EW= 237.682636788042 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 162) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06800 24.03 6 1 2 17 decide_correction_vector 0.06200 21.91 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 15.55 54 3 4 15 m_ES_Vnonlocal_W 0.04200 14.84 8 4 5 20 prepare_Hloc_phi 0.03900 13.78 6 5 6 11 betar_dot_Psi 0.03300 11.66 10 6 7 8 m_XC_cal_potential 0.02400 8.48 2 7 8 16 evolve_WFs_in_subspace 0.01300 4.59 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 3.89 6 9 10 22 m_CD_softpart 0.00900 3.18 1 10 Total cputime of ( 162 )-th iteration 0.28300 / 33.385 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 163 1 10 2 ---- TOTAL ENERGY FOR 163 -TH ITER= -78.602196583627 edel = -0.222158D-05 : SOLVER = SUBMAT + PKOSUGI KI= 29.837306947514 HA= 312.341912841849 XC= -23.759743886231 LO= -652.014109372456 NL= 17.309800097655 EW= 237.682636788042 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 163) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06100 22.51 6 1 2 17 decide_correction_vector 0.05500 20.30 6 2 3 15 m_ES_Vnonlocal_W 0.04500 16.61 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04300 15.87 54 4 5 20 prepare_Hloc_phi 0.04000 14.76 6 5 6 11 betar_dot_Psi 0.03300 12.18 10 6 7 8 m_XC_cal_potential 0.02400 8.86 2 7 8 16 evolve_WFs_in_subspace 0.01300 4.80 2 8 9 22 m_CD_softpart 0.00800 2.95 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.21 6 10 Total cputime of ( 163 )-th iteration 0.27100 / 33.656 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 164 1 10 3 ---- TOTAL ENERGY FOR 164 -TH ITER= -78.602197002490 edel = -0.418863D-06 : SOLVER = SUBMAT + RMM3 KI= 29.837383534939 HA= 312.342455744289 XC= -23.759762343798 LO= -652.014735310132 NL= 17.309824584170 EW= 237.682636788042 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 164) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04400 26.51 8 1 2 11 betar_dot_Psi 0.03200 19.28 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 16.27 36 3 4 8 m_XC_cal_potential 0.02400 14.46 2 4 5 16 evolve_WFs_in_subspace 0.01200 7.23 2 5 6 22 m_CD_softpart 0.00800 4.82 1 6 7 12 energy_eigen_values 0.00500 3.01 2 7 8 10 modified_gram_schmidt 0.00100 0.60 2 8 9 23 m_CD_hardpart 0.00100 0.60 1 9 Total cputime of ( 164 )-th iteration 0.16600 / 33.822 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 165 1 10 4 ---- TOTAL ENERGY FOR 165 -TH ITER= -78.602197106099 edel = -0.103609D-06 : SOLVER = SUBMAT + RMM3 KI= 29.837445744754 HA= 312.343095001645 XC= -23.759783898776 LO= -652.015438280135 NL= 17.309847538371 EW= 237.682636788042 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 166 1 10 5 ---- TOTAL ENERGY FOR 166 -TH ITER= -78.602197153889 edel = -0.477908D-07 : SOLVER = SUBMAT + RMM3 KI= 29.837461670430 HA= 312.343341700832 XC= -23.759786427077 LO= -652.015709201238 NL= 17.309858315122 EW= 237.682636788042 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 167 1 10 6 ---- TOTAL ENERGY FOR 167 -TH ITER= -78.602197164733 edel = -0.108436D-07 : SOLVER = SUBMAT + RMM3 KI= 29.837462220385 HA= 312.343399661833 XC= -23.759787007373 LO= -652.015763983685 NL= 17.309855156065 EW= 237.682636788042 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 168 1 10 7 ---- TOTAL ENERGY FOR 168 -TH ITER= -78.602197168171 edel = -0.343792D-08 : SOLVER = SUBMAT + RMM3 KI= 29.837456812322 HA= 312.343548491585 XC= -23.759783981123 LO= -652.015911550165 NL= 17.309856271167 EW= 237.682636788042 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 169 1 10 8 ---- TOTAL ENERGY FOR 169 -TH ITER= -78.602197169498 edel = -0.132698D-08 : SOLVER = SUBMAT + RMM3 KI= 29.837457107996 HA= 312.343638489152 XC= -23.759783723802 LO= -652.016001342260 NL= 17.309855511373 EW= 237.682636788042 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1327D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.582441371942D-02 at the iteration_ionic of 10 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 10 169 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 4 10.854305 1.814000 9.113324 -0.005819 0.000000 0.000251 0.005824 !forc 2 14 3.657695 5.442000 38.129826 0.005819 0.000000 -0.000251 0.005824 !forc 3 11 9.911790 1.814000 35.359709 0.001530 0.000000 -0.005499 0.005708 !forc 4 1 4.600210 5.442000 11.883441 -0.001530 0.000000 0.005499 0.005708 !forc 5 12 5.754756 1.814000 36.621772 -0.003734 0.000000 0.004070 0.005523 !forc 6 2 8.757244 5.442000 10.621378 0.003734 0.000000 -0.004070 0.005523 !forc 7 5 0.231109 1.814000 6.798814 -0.004795 0.000000 0.001721 0.005095 !forc 8 15 -0.231109 5.442000 40.444335 0.004795 0.000000 -0.001721 0.005095 !forc 9 6 7.226476 1.814000 6.187580 0.003182 0.000000 0.000211 0.003189 !forc 10 16 7.285524 5.442000 41.055570 -0.003182 0.000000 -0.000211 0.003189 F_ENF = ./nfefn.data , newly opened max. optimal force obtained from the BFGS update : 0.0599781223 ! iteration_ionic = 11 alf = 2.166667 aamin = 13.000000 ! kg = 43063 newldg = 14311 Ewald sum = 0.237259078053D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 169) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04200 18.75 8 1 2 11 betar_dot_Psi 0.04100 18.30 12 2 3 8 m_XC_cal_potential 0.03600 16.07 3 3 4 13 m_ES_WF_in_Rspace(1) 0.03400 15.18 42 4 5 26 m_Force_term_drv_of_flmt 0.01600 7.14 1 5 6 16 evolve_WFs_in_subspace 0.01300 5.80 2 6 7 12 energy_eigen_values 0.01200 5.36 4 7 8 22 m_CD_softpart 0.00900 4.02 1 8 9 29 m_ES_wf_extrpl 0.00800 3.57 1 9 10 10 modified_gram_schmidt 0.00300 1.34 4 10 Total cputime of ( 169 )-th iteration 0.22400 / 34.716 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 170 1 11 1 ---- TOTAL ENERGY FOR 170 -TH ITER= -78.603229405085 edel = -0.103224D-02 : SOLVER = SUBMAT + PKOSUGI KI= 29.814645150901 HA= 311.945651951825 XC= -23.751473709529 LO= -651.177207137208 NL= 17.306076286341 EW= 237.259078052584 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 170) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 21.32 6 1 2 17 decide_correction_vector 0.05700 20.96 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 16.18 54 3 4 15 m_ES_Vnonlocal_W 0.04400 16.18 8 4 5 20 prepare_Hloc_phi 0.04100 15.07 6 5 6 11 betar_dot_Psi 0.03100 11.40 10 6 7 8 m_XC_cal_potential 0.02500 9.19 2 7 8 16 evolve_WFs_in_subspace 0.01300 4.78 2 8 9 22 m_CD_softpart 0.00800 2.94 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.57 6 10 Total cputime of ( 170 )-th iteration 0.27200 / 34.988 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 171 1 11 2 ---- TOTAL ENERGY FOR 171 -TH ITER= -78.603239607655 edel = -0.102026D-04 : SOLVER = SUBMAT + PKOSUGI KI= 29.814707484937 HA= 311.936665923455 XC= -23.751529459449 LO= -651.168308451413 NL= 17.306146842230 EW= 237.259078052584 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 172 1 11 3 ---- TOTAL ENERGY FOR 172 -TH ITER= -78.603242601192 edel = -0.299354D-05 : SOLVER = SUBMAT + RMM3 KI= 29.814763297801 HA= 311.933252725009 XC= -23.751552132159 LO= -651.164921684670 NL= 17.306137140242 EW= 237.259078052584 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 172) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04300 25.75 8 1 2 11 betar_dot_Psi 0.03400 20.36 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 17.37 36 3 4 8 m_XC_cal_potential 0.02400 14.37 2 4 5 16 evolve_WFs_in_subspace 0.01200 7.19 2 5 6 22 m_CD_softpart 0.00800 4.79 1 6 7 12 energy_eigen_values 0.00500 2.99 2 7 8 10 modified_gram_schmidt 0.00100 0.60 2 8 9 23 m_CD_hardpart 0.00100 0.60 1 9 Total cputime of ( 172 )-th iteration 0.16700 / 35.425 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 173 1 11 4 ---- TOTAL ENERGY FOR 173 -TH ITER= -78.603243594719 edel = -0.993527D-06 : SOLVER = SUBMAT + RMM3 KI= 29.814917357813 HA= 311.933240550303 XC= -23.751607791309 LO= -651.165074508233 NL= 17.306202744124 EW= 237.259078052584 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 174 1 11 5 ---- TOTAL ENERGY FOR 174 -TH ITER= -78.603244071247 edel = -0.476528D-06 : SOLVER = SUBMAT + RMM3 KI= 29.815044868645 HA= 311.933306210814 XC= -23.751640557610 LO= -651.165246310119 NL= 17.306213664440 EW= 237.259078052584 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 175 1 11 6 ---- TOTAL ENERGY FOR 175 -TH ITER= -78.603244135626 edel = -0.643791D-07 : SOLVER = SUBMAT + RMM3 KI= 29.815057645803 HA= 311.933018512596 XC= -23.751645502763 LO= -651.164963470233 NL= 17.306210626387 EW= 237.259078052584 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 176 1 11 7 ---- TOTAL ENERGY FOR 176 -TH ITER= -78.603244155533 edel = -0.199070D-07 : SOLVER = SUBMAT + RMM3 KI= 29.815070627276 HA= 311.932878686013 XC= -23.751646948354 LO= -651.164841324252 NL= 17.306216751200 EW= 237.259078052584 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 177 1 11 8 ---- TOTAL ENERGY FOR 177 -TH ITER= -78.603244163878 edel = -0.834501D-08 : SOLVER = SUBMAT + RMM3 KI= 29.815070555640 HA= 311.932797382206 XC= -23.751646265425 LO= -651.164757256303 NL= 17.306213367420 EW= 237.259078052584 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 178 1 11 9 ---- TOTAL ENERGY FOR 178 -TH ITER= -78.603244167104 edel = -0.322598D-08 : SOLVER = SUBMAT + RMM3 KI= 29.815058157156 HA= 311.932475484582 XC= -23.751640012240 LO= -651.164417772469 NL= 17.306201923283 EW= 237.259078052584 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 179 1 11 10 ---- TOTAL ENERGY FOR 179 -TH ITER= -78.603244169008 edel = -0.190374D-08 : SOLVER = SUBMAT + RMM3 KI= 29.815057487667 HA= 311.932360924655 XC= -23.751639775135 LO= -651.164302264064 NL= 17.306201405285 EW= 237.259078052584 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1904D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.431510730860D-02 at the iteration_ionic of 11 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 11 179 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 4 10.836673 1.814000 9.108287 -0.004280 0.000000 0.000546 0.004315 !forc 2 14 3.675327 5.442000 38.134863 0.004280 0.000000 -0.000546 0.004315 !forc 3 11 9.936679 1.814000 35.305138 -0.002286 0.000000 -0.001418 0.002691 !forc 4 1 4.575321 5.442000 11.938011 0.002286 0.000000 0.001418 0.002691 !forc 5 10 11.091295 5.442000 1.279785 0.000159 0.000000 0.001666 0.001674 !forc 6 20 3.420705 1.814000 45.963365 -0.000159 0.000000 -0.001666 0.001674 !forc 7 2 8.750956 5.442000 10.586163 -0.001594 0.000000 -0.000123 0.001599 !forc 8 12 5.761044 1.814000 36.656987 0.001594 0.000000 0.000123 0.001599 !forc 9 3 4.026970 1.814000 9.251977 -0.001375 0.000000 -0.000775 0.001578 !forc 10 13 10.485030 5.442000 37.991173 0.001375 0.000000 0.000775 0.001578 F_ENF = ./nfefn.data , newly opened max. optimal force obtained from the BFGS update : 0.0099089002 ! iteration_ionic = 12 alf = 2.166667 aamin = 13.000000 ! kg = 43063 newldg = 14311 Ewald sum = 0.237174994852D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 179) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 18.22 8 1 2 11 betar_dot_Psi 0.04000 17.78 12 2 3 8 m_XC_cal_potential 0.03500 15.56 3 3 4 13 m_ES_WF_in_Rspace(1) 0.03200 14.22 42 4 5 26 m_Force_term_drv_of_flmt 0.01600 7.11 1 5 6 16 evolve_WFs_in_subspace 0.01400 6.22 2 6 7 12 energy_eigen_values 0.01100 4.89 4 7 8 22 m_CD_softpart 0.00900 4.00 1 8 9 29 m_ES_wf_extrpl 0.00800 3.56 1 9 10 10 modified_gram_schmidt 0.00500 2.22 4 10 Total cputime of ( 179 )-th iteration 0.22500 / 36.656 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 180 1 12 1 ---- TOTAL ENERGY FOR 180 -TH ITER= -78.603349605536 edel = -0.105437D-03 : SOLVER = SUBMAT + PKOSUGI KI= 29.813593918885 HA= 311.857366670691 XC= -23.751142083160 LO= -651.004437531185 NL= 17.306274566986 EW= 237.174994852248 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 180) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05900 21.77 6 1 2 17 decide_correction_vector 0.05500 20.30 6 2 3 15 m_ES_Vnonlocal_W 0.04500 16.61 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04400 16.24 54 4 5 20 prepare_Hloc_phi 0.04100 15.13 6 5 6 11 betar_dot_Psi 0.03000 11.07 10 6 7 8 m_XC_cal_potential 0.02400 8.86 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.17 2 8 9 22 m_CD_softpart 0.00900 3.32 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.58 6 10 Total cputime of ( 180 )-th iteration 0.27100 / 36.927 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 181 1 12 2 ---- TOTAL ENERGY FOR 181 -TH ITER= -78.603350226232 edel = -0.620697D-06 : SOLVER = SUBMAT + PKOSUGI KI= 29.813445643648 HA= 311.853021434687 XC= -23.751093940155 LO= -650.999875655440 NL= 17.306157438780 EW= 237.174994852248 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 182 1 12 3 ---- TOTAL ENERGY FOR 182 -TH ITER= -78.603350409397 edel = -0.183164D-06 : SOLVER = SUBMAT + RMM3 KI= 29.813353109155 HA= 311.852250774675 XC= -23.751064448149 LO= -650.998987629375 NL= 17.306102932050 EW= 237.174994852248 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 182) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04400 26.19 8 1 2 11 betar_dot_Psi 0.03400 20.24 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02400 14.29 36 3 4 8 m_XC_cal_potential 0.02400 14.29 2 4 5 16 evolve_WFs_in_subspace 0.01300 7.74 2 5 6 22 m_CD_softpart 0.00800 4.76 1 6 7 12 energy_eigen_values 0.00400 2.38 2 7 8 10 modified_gram_schmidt 0.00200 1.19 2 8 9 23 m_CD_hardpart 0.00100 0.60 1 9 Total cputime of ( 182 )-th iteration 0.16800 / 37.366 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 183 1 12 4 ---- TOTAL ENERGY FOR 183 -TH ITER= -78.603350473756 edel = -0.643589D-07 : SOLVER = SUBMAT + RMM3 KI= 29.813251189007 HA= 311.851735203765 XC= -23.751026845150 LO= -650.998358090738 NL= 17.306053217112 EW= 237.174994852248 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 184 1 12 5 ---- TOTAL ENERGY FOR 184 -TH ITER= -78.603350489036 edel = -0.152808D-07 : SOLVER = SUBMAT + RMM3 KI= 29.813169882825 HA= 311.852002101722 XC= -23.750998204719 LO= -650.998516449462 NL= 17.305997328349 EW= 237.174994852248 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 185 1 12 6 ---- TOTAL ENERGY FOR 185 -TH ITER= -78.603350491060 edel = -0.202319D-08 : SOLVER = SUBMAT + RMM3 KI= 29.813165048877 HA= 311.852190644202 XC= -23.750995746428 LO= -650.998704107786 NL= 17.305998817828 EW= 237.174994852248 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 186 1 12 7 ---- TOTAL ENERGY FOR 186 -TH ITER= -78.603350492390 edel = -0.133005D-08 : SOLVER = SUBMAT + RMM3 KI= 29.813161482017 HA= 311.852084786593 XC= -23.750994354803 LO= -650.998590776170 NL= 17.305993517726 EW= 237.174994852248 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1330D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.279178077374D-02 at the iteration_ionic of 12 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 12 186 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 2 8.748729 5.442000 10.579813 -0.002683 0.000000 0.000770 0.002792 !forc 2 12 5.763271 1.814000 36.663337 0.002683 0.000000 -0.000770 0.002792 !forc 3 11 9.939155 1.814000 35.295544 -0.002647 0.000000 -0.000609 0.002716 !forc 4 1 4.572845 5.442000 11.947606 0.002647 0.000000 0.000609 0.002716 !forc 5 4 10.827046 1.814000 9.109909 -0.002681 0.000000 0.000059 0.002681 !forc 6 14 3.684954 5.442000 38.133240 0.002681 0.000000 -0.000059 0.002681 !forc 7 13 10.484239 5.442000 37.992523 0.001391 0.000000 0.000173 0.001402 !forc 8 3 4.027761 1.814000 9.250627 -0.001391 0.000000 -0.000173 0.001402 !forc 9 8 7.309947 5.442000 3.604457 0.000379 0.000000 -0.000831 0.000914 !forc 10 18 7.202053 1.814000 43.638693 -0.000379 0.000000 0.000831 0.000914 F_ENF = ./nfefn.data , newly opened max. optimal force obtained from the BFGS update : 0.0119506304 ! iteration_ionic = 13 alf = 2.166667 aamin = 13.000000 ! kg = 43063 newldg = 14311 Ewald sum = 0.237058660149D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 186) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 18.22 8 1 2 11 betar_dot_Psi 0.04000 17.78 12 2 3 8 m_XC_cal_potential 0.03600 16.00 3 3 4 13 m_ES_WF_in_Rspace(1) 0.03100 13.78 42 4 5 26 m_Force_term_drv_of_flmt 0.01700 7.56 1 5 6 16 evolve_WFs_in_subspace 0.01300 5.78 2 6 7 12 energy_eigen_values 0.01000 4.44 4 7 8 22 m_CD_softpart 0.00800 3.56 1 8 9 29 m_ES_wf_extrpl 0.00800 3.56 1 9 10 10 modified_gram_schmidt 0.00400 1.78 4 10 Total cputime of ( 186 )-th iteration 0.22500 / 38.096 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 187 1 13 1 ---- TOTAL ENERGY FOR 187 -TH ITER= -78.603449067873 edel = -0.985755D-04 : SOLVER = SUBMAT + PKOSUGI KI= 29.812321405697 HA= 311.741593799685 XC= -23.750804192440 LO= -650.770951601969 NL= 17.305731372375 EW= 237.058660148778 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 187) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06900 24.38 6 1 2 17 decide_correction_vector 0.05800 20.49 6 2 3 15 m_ES_Vnonlocal_W 0.04400 15.55 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04200 14.84 54 4 5 20 prepare_Hloc_phi 0.04000 14.13 6 5 6 11 betar_dot_Psi 0.03200 11.31 10 6 7 8 m_XC_cal_potential 0.02400 8.48 2 7 8 16 evolve_WFs_in_subspace 0.01400 4.95 2 8 9 22 m_CD_softpart 0.00900 3.18 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00800 2.83 6 10 Total cputime of ( 187 )-th iteration 0.28300 / 38.379 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 188 1 13 2 ---- TOTAL ENERGY FOR 188 -TH ITER= -78.603449673057 edel = -0.605185D-06 : SOLVER = SUBMAT + PKOSUGI KI= 29.812169367500 HA= 311.738644976528 XC= -23.750754960138 LO= -650.767911773841 NL= 17.305742568115 EW= 237.058660148778 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 188) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 21.40 6 1 2 17 decide_correction_vector 0.05600 20.66 6 2 3 15 m_ES_Vnonlocal_W 0.04500 16.61 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04300 15.87 54 4 5 20 prepare_Hloc_phi 0.04200 15.50 6 5 6 11 betar_dot_Psi 0.03300 12.18 10 6 7 8 m_XC_cal_potential 0.02400 8.86 2 7 8 16 evolve_WFs_in_subspace 0.01300 4.80 2 8 9 22 m_CD_softpart 0.00900 3.32 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.21 6 10 Total cputime of ( 188 )-th iteration 0.27100 / 38.650 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 189 1 13 3 ---- TOTAL ENERGY FOR 189 -TH ITER= -78.603449832162 edel = -0.159105D-06 : SOLVER = SUBMAT + RMM3 KI= 29.812133806758 HA= 311.739450525002 XC= -23.750743098609 LO= -650.768703509951 NL= 17.305752295861 EW= 237.058660148778 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 189) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04500 26.95 8 1 2 11 betar_dot_Psi 0.03000 17.96 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 16.17 36 3 4 8 m_XC_cal_potential 0.02400 14.37 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.38 2 5 6 22 m_CD_softpart 0.00800 4.79 1 6 7 12 energy_eigen_values 0.00600 3.59 2 7 8 10 modified_gram_schmidt 0.00200 1.20 2 8 9 23 m_CD_hardpart 0.00100 0.60 1 9 Total cputime of ( 189 )-th iteration 0.16700 / 38.818 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 190 1 13 4 ---- TOTAL ENERGY FOR 190 -TH ITER= -78.603449878529 edel = -0.463673D-07 : SOLVER = SUBMAT + RMM3 KI= 29.812080574586 HA= 311.739870772830 XC= -23.750721698994 LO= -650.769079259219 NL= 17.305739583489 EW= 237.058660148778 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 191 1 13 5 ---- TOTAL ENERGY FOR 191 -TH ITER= -78.603449888008 edel = -0.947874D-08 : SOLVER = SUBMAT + RMM3 KI= 29.812057210542 HA= 311.740868444379 XC= -23.750713879540 LO= -650.770075803203 NL= 17.305753991036 EW= 237.058660148778 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 192 1 13 6 ---- TOTAL ENERGY FOR 192 -TH ITER= -78.603449890976 edel = -0.296832D-08 : SOLVER = SUBMAT + RMM3 KI= 29.812059324627 HA= 311.740856852369 XC= -23.750714211406 LO= -650.770073391406 NL= 17.305761386063 EW= 237.058660148778 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 193 1 13 7 ---- TOTAL ENERGY FOR 193 -TH ITER= -78.603449895115 edel = -0.413840D-08 : SOLVER = SUBMAT + RMM3 KI= 29.812062056440 HA= 311.740524535001 XC= -23.750715958204 LO= -650.769743500933 NL= 17.305762823803 EW= 237.058660148778 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 194 1 13 8 ---- TOTAL ENERGY FOR 194 -TH ITER= -78.603449897394 edel = -0.227926D-08 : SOLVER = SUBMAT + RMM3 KI= 29.812054437275 HA= 311.740220639828 XC= -23.750713449564 LO= -650.769431023721 NL= 17.305759350011 EW= 237.058660148778 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 195 1 13 9 ---- TOTAL ENERGY FOR 195 -TH ITER= -78.603449899322 edel = -0.192782D-08 : SOLVER = SUBMAT + RMM3 KI= 29.812043941611 HA= 311.739884277639 XC= -23.750709609983 LO= -650.769082098246 NL= 17.305753440880 EW= 237.058660148778 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1928D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.315185187082D-02 at the iteration_ionic of 13 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 13 195 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 2 8.740450 5.442000 10.574525 -0.002875 0.000000 0.001291 0.003152 !forc 2 12 5.771550 1.814000 36.668625 0.002875 0.000000 -0.001291 0.003152 !forc 3 11 9.939014 1.814000 35.285201 -0.002317 0.000000 0.000070 0.002318 !forc 4 1 4.572986 5.442000 11.957949 0.002317 0.000000 -0.000070 0.002318 !forc 5 3 4.027285 1.814000 9.249859 -0.001199 0.000000 0.000541 0.001315 !forc 6 13 10.484715 5.442000 37.993291 0.001199 0.000000 -0.000541 0.001315 !forc 7 4 10.815245 1.814000 9.111792 -0.001156 0.000000 -0.000359 0.001210 !forc 8 14 3.696755 5.442000 38.131357 0.001156 0.000000 0.000359 0.001210 !forc 9 6 7.256369 1.814000 6.173820 -0.000949 0.000000 -0.000257 0.000984 !forc 10 16 7.255631 5.442000 41.069330 0.000949 0.000000 0.000257 0.000984 F_ENF = ./nfefn.data , newly opened max. optimal force obtained from the BFGS update : 0.0146543877 ! iteration_ionic = 14 alf = 2.166667 aamin = 13.000000 ! kg = 43063 newldg = 14311 Ewald sum = 0.236911539683D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 195) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04200 18.75 8 1 2 11 betar_dot_Psi 0.04000 17.86 12 2 3 8 m_XC_cal_potential 0.03600 16.07 3 3 4 13 m_ES_WF_in_Rspace(1) 0.03500 15.63 42 4 5 26 m_Force_term_drv_of_flmt 0.01600 7.14 1 5 6 16 evolve_WFs_in_subspace 0.01300 5.80 2 6 7 12 energy_eigen_values 0.01100 4.91 4 7 8 22 m_CD_softpart 0.00800 3.57 1 8 9 29 m_ES_wf_extrpl 0.00800 3.57 1 9 10 10 modified_gram_schmidt 0.00400 1.79 4 10 Total cputime of ( 195 )-th iteration 0.22400 / 39.882 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 196 1 14 1 ---- TOTAL ENERGY FOR 196 -TH ITER= -78.603537837330 edel = -0.879380D-04 : SOLVER = SUBMAT + PKOSUGI KI= 29.811085564948 HA= 311.594797305242 XC= -23.750528846820 LO= -650.475669944445 NL= 17.305238400624 EW= 236.911539683122 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 196) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05900 21.69 6 1 2 17 decide_correction_vector 0.05700 20.96 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 16.18 54 3 4 15 m_ES_Vnonlocal_W 0.04300 15.81 8 4 5 20 prepare_Hloc_phi 0.04100 15.07 6 5 6 11 betar_dot_Psi 0.03100 11.40 10 6 7 8 m_XC_cal_potential 0.02400 8.82 2 7 8 16 evolve_WFs_in_subspace 0.01300 4.78 2 8 9 22 m_CD_softpart 0.00900 3.31 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.57 6 10 Total cputime of ( 196 )-th iteration 0.27200 / 40.154 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 197 1 14 2 ---- TOTAL ENERGY FOR 197 -TH ITER= -78.603537987390 edel = -0.150060D-06 : SOLVER = SUBMAT + PKOSUGI KI= 29.811092098440 HA= 311.594769772046 XC= -23.750533097980 LO= -650.475699625682 NL= 17.305293182664 EW= 236.911539683122 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 198 1 14 3 ---- TOTAL ENERGY FOR 198 -TH ITER= -78.603538050354 edel = -0.629640D-07 : SOLVER = SUBMAT + RMM3 KI= 29.811114895800 HA= 311.595198979207 XC= -23.750540809091 LO= -650.476160920225 NL= 17.305310120834 EW= 236.911539683122 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 198) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04300 25.75 8 1 2 11 betar_dot_Psi 0.03300 19.76 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02600 15.57 36 3 4 8 m_XC_cal_potential 0.02500 14.97 2 4 5 16 evolve_WFs_in_subspace 0.01300 7.78 2 5 6 22 m_CD_softpart 0.00800 4.79 1 6 7 12 energy_eigen_values 0.00500 2.99 2 7 8 10 modified_gram_schmidt 0.00200 1.20 2 8 9 23 m_CD_hardpart 0.00100 0.60 1 9 Total cputime of ( 198 )-th iteration 0.16700 / 40.592 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 199 1 14 4 ---- TOTAL ENERGY FOR 199 -TH ITER= -78.603538075239 edel = -0.248854D-07 : SOLVER = SUBMAT + RMM3 KI= 29.811140818291 HA= 311.595614909168 XC= -23.750550162968 LO= -650.476604954945 NL= 17.305321632093 EW= 236.911539683122 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 200 1 14 5 ---- TOTAL ENERGY FOR 200 -TH ITER= -78.603538066553 edel = 0.868543D-08 : SOLVER = SUBMAT + RMM3 KI= 29.811164441725 HA= 311.595992494833 XC= -23.750558524166 LO= -650.477015697030 NL= 17.305339534964 EW= 236.911539683122 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 201 1 14 6 ---- TOTAL ENERGY FOR 201 -TH ITER= -78.603538067888 edel = -0.133481D-08 : SOLVER = SUBMAT + RMM3 KI= 29.811166422440 HA= 311.596035935438 XC= -23.750559390388 LO= -650.477061269613 NL= 17.305340551113 EW= 236.911539683122 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1335D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.230846240270D-02 at the iteration_ionic of 14 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 14 201 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 2 8.726218 5.442000 10.571028 -0.001933 0.000000 0.001263 0.002308 !forc 2 12 5.785782 1.814000 36.672121 0.001933 0.000000 -0.001263 0.002308 !forc 3 6 7.256971 1.814000 6.172462 -0.001352 0.000000 -0.000671 0.001509 !forc 4 16 7.255029 5.442000 41.070688 0.001352 0.000000 0.000671 0.001509 !forc 5 13 10.486001 5.442000 37.992566 0.000915 0.000000 -0.001108 0.001438 !forc 6 3 4.025999 1.814000 9.250584 -0.000915 0.000000 0.001108 0.001438 !forc 7 11 9.936606 1.814000 35.274784 -0.001326 0.000000 0.000497 0.001416 !forc 8 1 4.575394 5.442000 11.968366 0.001326 0.000000 -0.000497 0.001416 !forc 9 15 -0.187754 5.442000 40.407890 0.001313 0.000000 -0.000411 0.001376 !forc 10 5 0.187754 1.814000 6.835260 -0.001313 0.000000 0.000411 0.001376 F_ENF = ./nfefn.data , newly opened max. optimal force obtained from the BFGS update : 0.0148891380 ! iteration_ionic = 15 alf = 2.166667 aamin = 13.000000 ! kg = 43063 newldg = 14311 Ewald sum = 0.236769762628D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 201) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 18.30 8 1 2 11 betar_dot_Psi 0.04100 18.30 12 2 3 8 m_XC_cal_potential 0.03600 16.07 3 3 4 13 m_ES_WF_in_Rspace(1) 0.03500 15.63 42 4 5 26 m_Force_term_drv_of_flmt 0.01600 7.14 1 5 6 16 evolve_WFs_in_subspace 0.01200 5.36 2 6 7 12 energy_eigen_values 0.01200 5.36 4 7 8 22 m_CD_softpart 0.00900 4.02 1 8 9 29 m_ES_wf_extrpl 0.00800 3.57 1 9 10 10 modified_gram_schmidt 0.00400 1.79 4 10 Total cputime of ( 201 )-th iteration 0.22400 / 41.153 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 202 1 15 1 ---- TOTAL ENERGY FOR 202 -TH ITER= -78.603605157699 edel = -0.670898D-04 : SOLVER = SUBMAT + PKOSUGI KI= 29.811225706116 HA= 311.456684226998 XC= -23.750740705308 LO= -650.195627915574 NL= 17.305090901824 EW= 236.769762628245 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 202) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05900 21.69 6 1 2 17 decide_correction_vector 0.05600 20.59 6 2 3 15 m_ES_Vnonlocal_W 0.04500 16.54 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04400 16.18 54 4 5 20 prepare_Hloc_phi 0.04100 15.07 6 5 6 11 betar_dot_Psi 0.03200 11.76 10 6 7 8 m_XC_cal_potential 0.02400 8.82 2 7 8 16 evolve_WFs_in_subspace 0.01300 4.78 2 8 9 22 m_CD_softpart 0.00800 2.94 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.21 6 10 Total cputime of ( 202 )-th iteration 0.27200 / 41.426 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 203 1 15 2 ---- TOTAL ENERGY FOR 203 -TH ITER= -78.603605190880 edel = -0.331810D-07 : SOLVER = SUBMAT + PKOSUGI KI= 29.811207812072 HA= 311.456200498178 XC= -23.750734622405 LO= -650.195098775644 NL= 17.305057268674 EW= 236.769762628245 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 204 1 15 3 ---- TOTAL ENERGY FOR 204 -TH ITER= -78.603605199457 edel = -0.857621D-08 : SOLVER = SUBMAT + RMM3 KI= 29.811206207459 HA= 311.456458675349 XC= -23.750735408685 LO= -650.195344399792 NL= 17.305047097968 EW= 236.769762628245 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 204) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04500 26.79 8 1 2 11 betar_dot_Psi 0.03200 19.05 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02600 15.48 36 3 4 8 m_XC_cal_potential 0.02500 14.88 2 4 5 16 evolve_WFs_in_subspace 0.01300 7.74 2 5 6 22 m_CD_softpart 0.00800 4.76 1 6 7 12 energy_eigen_values 0.00400 2.38 2 7 8 10 modified_gram_schmidt 0.00200 1.19 2 8 9 23 m_CD_hardpart 0.00100 0.60 1 9 Total cputime of ( 204 )-th iteration 0.16800 / 41.865 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 205 1 15 4 ---- TOTAL ENERGY FOR 205 -TH ITER= -78.603605202353 edel = -0.289677D-08 : SOLVER = SUBMAT + RMM3 KI= 29.811196524417 HA= 311.456558715855 XC= -23.750731505601 LO= -650.195430123681 NL= 17.305038558412 EW= 236.769762628245 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 206 1 15 5 ---- TOTAL ENERGY FOR 206 -TH ITER= -78.603605203526 edel = -0.117286D-08 : SOLVER = SUBMAT + RMM3 KI= 29.811186465485 HA= 311.456870972626 XC= -23.750728377755 LO= -650.195718499514 NL= 17.305021607387 EW= 236.769762628245 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1173D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.172165085510D-02 at the iteration_ionic of 15 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 15 206 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 6 7.255325 1.814000 6.170138 -0.001580 0.000000 -0.000683 0.001722 !forc 2 16 7.256675 5.442000 41.073012 0.001580 0.000000 0.000683 0.001722 !forc 3 13 10.488313 5.442000 37.990232 0.000648 0.000000 -0.001319 0.001469 !forc 4 3 4.023687 1.814000 9.252918 -0.000648 0.000000 0.001319 0.001469 !forc 5 15 -0.184648 5.442000 40.402495 0.001435 0.000000 -0.000303 0.001467 !forc 6 5 0.184648 1.814000 6.840654 -0.001435 0.000000 0.000303 0.001467 !forc 7 9 3.473479 5.442000 1.312088 -0.000235 0.000000 -0.000809 0.000842 !forc 8 19 11.038521 1.814000 45.931062 0.000235 0.000000 0.000809 0.000842 !forc 9 2 8.711340 5.442000 10.570455 -0.000307 0.000000 0.000769 0.000828 !forc 10 12 5.800660 1.814000 36.672695 0.000307 0.000000 -0.000769 0.000828 F_ENF = ./nfefn.data , newly opened max. optimal force obtained from the BFGS update : 0.0088714939 ! iteration_ionic = 16 alf = 2.166667 aamin = 13.000000 ! kg = 43063 newldg = 14311 Ewald sum = 0.236671400368D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 206) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04400 19.64 8 1 2 11 betar_dot_Psi 0.04000 17.86 12 2 3 8 m_XC_cal_potential 0.03600 16.07 3 3 4 13 m_ES_WF_in_Rspace(1) 0.03500 15.63 42 4 5 26 m_Force_term_drv_of_flmt 0.01600 7.14 1 5 6 16 evolve_WFs_in_subspace 0.01300 5.80 2 6 7 12 energy_eigen_values 0.01200 5.36 4 7 8 22 m_CD_softpart 0.00900 4.02 1 8 9 29 m_ES_wf_extrpl 0.00800 3.57 1 9 10 10 modified_gram_schmidt 0.00300 1.34 4 10 Total cputime of ( 206 )-th iteration 0.22400 / 42.258 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 207 1 16 1 ---- TOTAL ENERGY FOR 207 -TH ITER= -78.603643765343 edel = -0.385618D-04 : SOLVER = SUBMAT + PKOSUGI KI= 29.811246276050 HA= 311.358372467911 XC= -23.750825951591 LO= -649.998612558276 NL= 17.304775632483 EW= 236.671400368080 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 207) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05900 21.61 6 1 2 17 decide_correction_vector 0.05500 20.15 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04600 16.85 54 3 4 15 m_ES_Vnonlocal_W 0.04400 16.12 8 4 5 20 prepare_Hloc_phi 0.04200 15.38 6 5 6 11 betar_dot_Psi 0.03200 11.72 10 6 7 8 m_XC_cal_potential 0.02500 9.16 2 7 8 16 evolve_WFs_in_subspace 0.01300 4.76 2 8 9 22 m_CD_softpart 0.00800 2.93 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.20 6 10 Total cputime of ( 207 )-th iteration 0.27300 / 42.530 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 208 1 16 2 ---- TOTAL ENERGY FOR 208 -TH ITER= -78.603643832355 edel = -0.670129D-07 : SOLVER = SUBMAT + PKOSUGI KI= 29.811280746572 HA= 311.358534980564 XC= -23.750837401991 LO= -649.998818125781 NL= 17.304795600200 EW= 236.671400368080 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 209 1 16 3 ---- TOTAL ENERGY FOR 209 -TH ITER= -78.603643853721 edel = -0.213652D-07 : SOLVER = SUBMAT + RMM3 KI= 29.811307252904 HA= 311.358681898801 XC= -23.750846239060 LO= -649.998993407900 NL= 17.304806273454 EW= 236.671400368080 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 209) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04300 25.75 8 1 2 11 betar_dot_Psi 0.03200 19.16 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 16.77 36 3 4 8 m_XC_cal_potential 0.02400 14.37 2 4 5 16 evolve_WFs_in_subspace 0.01300 7.78 2 5 6 22 m_CD_softpart 0.00800 4.79 1 6 7 12 energy_eigen_values 0.00500 2.99 2 7 8 10 modified_gram_schmidt 0.00200 1.20 2 8 9 23 m_CD_hardpart 0.00100 0.60 1 9 Total cputime of ( 209 )-th iteration 0.16700 / 42.969 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 210 1 16 4 ---- TOTAL ENERGY FOR 210 -TH ITER= -78.603643861055 edel = -0.733462D-08 : SOLVER = SUBMAT + RMM3 KI= 29.811330756011 HA= 311.358887137350 XC= -23.750855002261 LO= -649.999221265883 NL= 17.304814145647 EW= 236.671400368080 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 211 1 16 5 ---- TOTAL ENERGY FOR 211 -TH ITER= -78.603643864034 edel = -0.297871D-08 : SOLVER = SUBMAT + RMM3 KI= 29.811350333512 HA= 311.359026463305 XC= -23.750861878024 LO= -649.999381416978 NL= 17.304822266071 EW= 236.671400368080 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 212 1 16 6 ---- TOTAL ENERGY FOR 212 -TH ITER= -78.603643864590 edel = -0.556028D-09 : SOLVER = SUBMAT + RMM3 KI= 29.811350681775 HA= 311.359012288358 XC= -23.750862115752 LO= -649.999365948850 NL= 17.304820861799 EW= 236.671400368080 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.5560D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.165559780771D-02 at the iteration_ionic of 16 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 16 212 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 6 7.252169 1.814000 6.167764 -0.001615 0.000000 -0.000365 0.001656 !forc 2 16 7.259831 5.442000 41.075386 0.001615 0.000000 0.000365 0.001656 !forc 3 13 10.490491 5.442000 37.987108 0.000564 0.000000 -0.001138 0.001270 !forc 4 3 4.021509 1.814000 9.256042 -0.000564 0.000000 0.001138 0.001270 !forc 5 15 -0.180302 5.442000 40.399149 0.001143 0.000000 -0.000259 0.001172 !forc 6 5 0.180302 1.814000 6.844001 -0.001143 0.000000 0.000259 0.001172 !forc 7 11 9.929718 1.814000 35.264131 0.000910 0.000000 0.000365 0.000980 !forc 8 1 4.582282 5.442000 11.979019 -0.000910 0.000000 -0.000365 0.000980 !forc 9 12 5.809456 1.814000 36.671538 -0.000877 0.000000 -0.000297 0.000926 !forc 10 2 8.702544 5.442000 10.571612 0.000877 0.000000 0.000297 0.000926 F_ENF = ./nfefn.data , newly opened max. optimal force obtained from the BFGS update : 0.0064997686 ! iteration_ionic = 17 alf = 2.166667 aamin = 13.000000 ! kg = 43063 newldg = 14311 Ewald sum = 0.236571394378D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 212) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04300 18.53 8 1 2 11 betar_dot_Psi 0.03900 16.81 12 2 3 8 m_XC_cal_potential 0.03600 15.52 3 3 4 13 m_ES_WF_in_Rspace(1) 0.03400 14.66 42 4 5 16 evolve_WFs_in_subspace 0.02000 8.62 2 5 6 26 m_Force_term_drv_of_flmt 0.01700 7.33 1 6 7 12 energy_eigen_values 0.01100 4.74 4 7 8 22 m_CD_softpart 0.00800 3.45 1 8 9 29 m_ES_wf_extrpl 0.00800 3.45 1 9 10 10 modified_gram_schmidt 0.00400 1.72 4 10 Total cputime of ( 212 )-th iteration 0.23200 / 43.541 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 213 1 17 1 ---- TOTAL ENERGY FOR 213 -TH ITER= -78.603680468995 edel = -0.366044D-04 : SOLVER = SUBMAT + PKOSUGI KI= 29.811248053612 HA= 311.258444072573 XC= -23.750840728497 LO= -649.798533426750 NL= 17.304607181634 EW= 236.571394378433 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 213) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05900 21.77 6 1 2 17 decide_correction_vector 0.05400 19.93 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04500 16.61 54 3 4 15 m_ES_Vnonlocal_W 0.04500 16.61 8 4 5 20 prepare_Hloc_phi 0.04100 15.13 6 5 6 11 betar_dot_Psi 0.03200 11.81 10 6 7 8 m_XC_cal_potential 0.02400 8.86 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.17 2 8 9 22 m_CD_softpart 0.00800 2.95 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.21 6 10 Total cputime of ( 213 )-th iteration 0.27100 / 43.812 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 214 1 17 2 ---- TOTAL ENERGY FOR 214 -TH ITER= -78.603680544240 edel = -0.752452D-07 : SOLVER = SUBMAT + PKOSUGI KI= 29.811289189490 HA= 311.258350347049 XC= -23.750854373773 LO= -649.798488458805 NL= 17.304628373366 EW= 236.571394378433 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 214) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06500 22.97 6 1 2 17 decide_correction_vector 0.06000 21.20 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04600 16.25 54 3 4 15 m_ES_Vnonlocal_W 0.04500 15.90 8 4 5 20 prepare_Hloc_phi 0.04200 14.84 6 5 6 11 betar_dot_Psi 0.03000 10.60 10 6 7 8 m_XC_cal_potential 0.02400 8.48 2 7 8 16 evolve_WFs_in_subspace 0.01400 4.95 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 3.89 6 9 10 22 m_CD_softpart 0.00900 3.18 1 10 Total cputime of ( 214 )-th iteration 0.28300 / 44.096 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 215 1 17 3 ---- TOTAL ENERGY FOR 215 -TH ITER= -78.603680569482 edel = -0.252424D-07 : SOLVER = SUBMAT + RMM3 KI= 29.811309052340 HA= 311.258367673581 XC= -23.750860921452 LO= -649.798525198328 NL= 17.304634445943 EW= 236.571394378433 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 215) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04200 25.00 8 1 2 11 betar_dot_Psi 0.03400 20.24 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 16.67 36 3 4 8 m_XC_cal_potential 0.02400 14.29 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.33 2 5 6 22 m_CD_softpart 0.00900 5.36 1 6 7 12 energy_eigen_values 0.00500 2.98 2 7 8 10 modified_gram_schmidt 0.00200 1.19 2 8 9 24 m_CD_convergence_check 0.00100 0.60 1 9 Total cputime of ( 215 )-th iteration 0.16800 / 44.263 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 216 1 17 4 ---- TOTAL ENERGY FOR 216 -TH ITER= -78.603680571208 edel = -0.172562D-08 : SOLVER = SUBMAT + RMM3 KI= 29.811330840459 HA= 311.258542323059 XC= -23.750869050952 LO= -649.798719803044 NL= 17.304640740837 EW= 236.571394378433 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1726D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.158821525047D-02 at the iteration_ionic of 17 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 17 216 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 2 8.697096 5.442000 10.573333 0.001588 0.000000 -0.000026 0.001588 !forc 2 12 5.814904 1.814000 36.669817 -0.001588 0.000000 0.000026 0.001588 !forc 3 6 7.247153 1.814000 6.165276 -0.001583 0.000000 0.000099 0.001586 !forc 4 16 7.264847 5.442000 41.077874 0.001583 0.000000 -0.000099 0.001586 !forc 5 1 4.583361 5.442000 11.980672 -0.001409 0.000000 -0.000130 0.001415 !forc 6 11 9.928639 1.814000 35.262478 0.001409 0.000000 0.000130 0.001415 !forc 7 14 3.725667 5.442000 38.132427 0.001226 0.000000 -0.000175 0.001239 !forc 8 4 10.786333 1.814000 9.110723 -0.001226 0.000000 0.000175 0.001239 !forc 9 3 4.018816 1.814000 9.260237 -0.000610 0.000000 0.000750 0.000966 !forc 10 13 10.493184 5.442000 37.982913 0.000610 0.000000 -0.000750 0.000966 F_ENF = ./nfefn.data , newly opened max. optimal force obtained from the BFGS update : 0.0106030291 ! iteration_ionic = 18 alf = 2.166667 aamin = 13.000000 ! kg = 43063 newldg = 14311 Ewald sum = 0.236404800002D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 216) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04200 18.67 8 1 2 11 betar_dot_Psi 0.04000 17.78 12 2 3 8 m_XC_cal_potential 0.03500 15.56 3 3 4 13 m_ES_WF_in_Rspace(1) 0.03000 13.33 42 4 5 26 m_Force_term_drv_of_flmt 0.01700 7.56 1 5 6 16 evolve_WFs_in_subspace 0.01400 6.22 2 6 7 12 energy_eigen_values 0.00900 4.00 4 7 8 22 m_CD_softpart 0.00800 3.56 1 8 9 29 m_ES_wf_extrpl 0.00800 3.56 1 9 10 10 modified_gram_schmidt 0.00500 2.22 4 10 Total cputime of ( 216 )-th iteration 0.22500 / 44.488 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 217 1 18 1 ---- TOTAL ENERGY FOR 217 -TH ITER= -78.603732913453 edel = -0.523422D-04 : SOLVER = SUBMAT + PKOSUGI KI= 29.810729158044 HA= 311.092293869364 XC= -23.750603360769 LO= -649.465249380438 NL= 17.304296798791 EW= 236.404800001555 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 217) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05900 21.69 6 1 2 17 decide_correction_vector 0.05700 20.96 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04500 16.54 54 3 4 15 m_ES_Vnonlocal_W 0.04400 16.18 8 4 5 20 prepare_Hloc_phi 0.04100 15.07 6 5 6 11 betar_dot_Psi 0.03200 11.76 10 6 7 8 m_XC_cal_potential 0.02400 8.82 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.15 2 8 9 22 m_CD_softpart 0.00900 3.31 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.57 6 10 Total cputime of ( 217 )-th iteration 0.27200 / 44.760 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 218 1 18 2 ---- TOTAL ENERGY FOR 218 -TH ITER= -78.603732986616 edel = -0.731637D-07 : SOLVER = SUBMAT + PKOSUGI KI= 29.810745647678 HA= 311.091667465345 XC= -23.750609980916 LO= -649.464662646082 NL= 17.304326525804 EW= 236.404800001555 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 219 1 18 3 ---- TOTAL ENERGY FOR 219 -TH ITER= -78.603733007841 edel = -0.212242D-07 : SOLVER = SUBMAT + RMM3 KI= 29.810759266433 HA= 311.091502002071 XC= -23.750614119337 LO= -649.464513704584 NL= 17.304333546022 EW= 236.404800001555 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 219) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04300 25.60 8 1 2 11 betar_dot_Psi 0.03200 19.05 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 17.26 36 3 4 8 m_XC_cal_potential 0.02500 14.88 2 4 5 16 evolve_WFs_in_subspace 0.01300 7.74 2 5 6 22 m_CD_softpart 0.00900 5.36 1 6 7 12 energy_eigen_values 0.00600 3.57 2 7 8 10 modified_gram_schmidt 0.00200 1.19 2 8 9 23 m_CD_hardpart 0.00100 0.60 1 9 Total cputime of ( 219 )-th iteration 0.16800 / 45.199 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 220 1 18 4 ---- TOTAL ENERGY FOR 220 -TH ITER= -78.603733018301 edel = -0.104607D-07 : SOLVER = SUBMAT + RMM3 KI= 29.810777119047 HA= 311.091583800145 XC= -23.750620259279 LO= -649.464613945226 NL= 17.304340265458 EW= 236.404800001555 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 221 1 18 5 ---- TOTAL ENERGY FOR 221 -TH ITER= -78.603733024964 edel = -0.666289D-08 : SOLVER = SUBMAT + RMM3 KI= 29.810794319474 HA= 311.091719577084 XC= -23.750625026415 LO= -649.464768292480 NL= 17.304346395817 EW= 236.404800001555 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 222 1 18 6 ---- TOTAL ENERGY FOR 222 -TH ITER= -78.603733027854 edel = -0.289016D-08 : SOLVER = SUBMAT + RMM3 KI= 29.810796632656 HA= 311.091777280596 XC= -23.750625781471 LO= -649.464828486484 NL= 17.304347325294 EW= 236.404800001555 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 223 1 18 7 ---- TOTAL ENERGY FOR 223 -TH ITER= -78.603733037848 edel = -0.999376D-08 : SOLVER = SUBMAT + RMM3 KI= 29.810801042794 HA= 311.091934114404 XC= -23.750626937798 LO= -649.464992254390 NL= 17.304350995587 EW= 236.404800001555 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 224 1 18 8 ---- TOTAL ENERGY FOR 224 -TH ITER= -78.603733046465 edel = -0.861641D-08 : SOLVER = SUBMAT + RMM3 KI= 29.810818127387 HA= 311.092485257284 XC= -23.750632783913 LO= -649.465562609145 NL= 17.304358960367 EW= 236.404800001555 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 225 1 18 9 ---- TOTAL ENERGY FOR 225 -TH ITER= -78.603733045992 edel = 0.472923D-09 : SOLVER = SUBMAT + RMM3 KI= 29.810832962668 HA= 311.092962029495 XC= -23.750638341900 LO= -649.466057862308 NL= 17.304368164499 EW= 236.404800001555 PC= 0.000000000000 EN= 0.000000000000 edeltb = 0.4729D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.187199947186D-02 at the iteration_ionic of 18 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 18 225 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 2 8.692311 5.442000 10.575614 0.001865 0.000000 -0.000164 0.001872 !forc 2 12 5.819689 1.814000 36.667536 -0.001865 0.000000 0.000164 0.001872 !forc 3 11 9.929433 1.814000 35.260214 0.001673 0.000000 -0.000145 0.001679 !forc 4 1 4.582567 5.442000 11.982936 -0.001673 0.000000 0.000145 0.001679 !forc 5 6 7.237691 1.814000 6.161982 -0.001495 0.000000 0.000751 0.001673 !forc 6 16 7.274309 5.442000 41.081167 0.001495 0.000000 -0.000751 0.001673 !forc 7 14 3.733905 5.442000 38.133599 0.001507 0.000000 -0.000215 0.001523 !forc 8 4 10.778095 1.814000 9.109550 -0.001507 0.000000 0.000215 0.001523 !forc 9 10 11.109579 5.442000 1.291984 0.000174 0.000000 0.000779 0.000798 !forc 10 20 3.402421 1.814000 45.951165 -0.000174 0.000000 -0.000779 0.000798 F_ENF = ./nfefn.data , newly opened max. optimal force obtained from the BFGS update : 0.0145747074 ! iteration_ionic = 19 alf = 2.166667 aamin = 13.000000 ! kg = 43063 newldg = 14311 Ewald sum = 0.236166164577D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 225) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04400 19.56 8 1 2 11 betar_dot_Psi 0.04100 18.22 12 2 3 8 m_XC_cal_potential 0.03700 16.44 3 3 4 13 m_ES_WF_in_Rspace(1) 0.03200 14.22 42 4 5 26 m_Force_term_drv_of_flmt 0.01600 7.11 1 5 6 16 evolve_WFs_in_subspace 0.01300 5.78 2 6 7 12 energy_eigen_values 0.00900 4.00 4 7 8 22 m_CD_softpart 0.00800 3.56 1 8 9 29 m_ES_wf_extrpl 0.00800 3.56 1 9 10 10 modified_gram_schmidt 0.00400 1.78 4 10 Total cputime of ( 225 )-th iteration 0.22500 / 46.265 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 226 1 19 1 ---- TOTAL ENERGY FOR 226 -TH ITER= -78.603798476120 edel = -0.654301D-04 : SOLVER = SUBMAT + PKOSUGI KI= 29.809505912377 HA= 310.863038631379 XC= -23.750027167213 LO= -648.996481268196 NL= 17.304000838886 EW= 236.166164576647 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 226) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06000 22.06 6 1 2 17 decide_correction_vector 0.05700 20.96 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 16.18 54 3 4 15 m_ES_Vnonlocal_W 0.04300 15.81 8 4 5 20 prepare_Hloc_phi 0.04100 15.07 6 5 6 11 betar_dot_Psi 0.03100 11.40 10 6 7 8 m_XC_cal_potential 0.02400 8.82 2 7 8 16 evolve_WFs_in_subspace 0.01300 4.78 2 8 9 22 m_CD_softpart 0.00900 3.31 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.21 6 10 Total cputime of ( 226 )-th iteration 0.27200 / 46.537 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 227 1 19 2 ---- TOTAL ENERGY FOR 227 -TH ITER= -78.603798535397 edel = -0.592766D-07 : SOLVER = SUBMAT + PKOSUGI KI= 29.809507844402 HA= 310.862271559692 XC= -23.750028975960 LO= -648.995723127918 NL= 17.304009587741 EW= 236.166164576647 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 228 1 19 3 ---- TOTAL ENERGY FOR 228 -TH ITER= -78.603798552493 edel = -0.170967D-07 : SOLVER = SUBMAT + RMM3 KI= 29.809516474378 HA= 310.861923102536 XC= -23.750032344280 LO= -648.995385114331 NL= 17.304014752556 EW= 236.166164576647 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 228) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04400 26.19 8 1 2 11 betar_dot_Psi 0.03300 19.64 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02600 15.48 36 3 4 8 m_XC_cal_potential 0.02500 14.88 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.33 2 5 6 22 m_CD_softpart 0.00800 4.76 1 6 7 12 energy_eigen_values 0.00400 2.38 2 7 8 10 modified_gram_schmidt 0.00200 1.19 2 8 9 23 m_CD_hardpart 0.00100 0.60 1 9 Total cputime of ( 228 )-th iteration 0.16800 / 46.977 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 229 1 19 4 ---- TOTAL ENERGY FOR 229 -TH ITER= -78.603798571142 edel = -0.186491D-07 : SOLVER = SUBMAT + RMM3 KI= 29.809524874513 HA= 310.861772898459 XC= -23.750035018722 LO= -648.995244273910 NL= 17.304018371871 EW= 236.166164576647 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 230 1 19 5 ---- TOTAL ENERGY FOR 230 -TH ITER= -78.603798577957 edel = -0.681510D-08 : SOLVER = SUBMAT + RMM3 KI= 29.809540092153 HA= 310.861597035100 XC= -23.750039994695 LO= -648.995084673207 NL= 17.304024386045 EW= 236.166164576647 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 231 1 19 6 ---- TOTAL ENERGY FOR 231 -TH ITER= -78.603798584811 edel = -0.685350D-08 : SOLVER = SUBMAT + RMM3 KI= 29.809535609540 HA= 310.861338413955 XC= -23.750038961347 LO= -648.994820158297 NL= 17.304021934691 EW= 236.166164576647 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 232 1 19 7 ---- TOTAL ENERGY FOR 232 -TH ITER= -78.603798589595 edel = -0.478390D-08 : SOLVER = SUBMAT + RMM3 KI= 29.809533918745 HA= 310.861124894101 XC= -23.750038506203 LO= -648.994604337520 NL= 17.304020864635 EW= 236.166164576647 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 233 1 19 8 ---- TOTAL ENERGY FOR 233 -TH ITER= -78.603798590750 edel = -0.115546D-08 : SOLVER = SUBMAT + RMM3 KI= 29.809522369617 HA= 310.860826084142 XC= -23.750033475045 LO= -648.994290756413 NL= 17.304012610302 EW= 236.166164576647 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1155D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.188879708804D-02 at the iteration_ionic of 19 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 19 233 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 6 7.223459 1.814000 6.158841 -0.001350 0.000000 0.001321 0.001889 !forc 2 16 7.288541 5.442000 41.084309 0.001350 0.000000 -0.001321 0.001889 !forc 3 11 9.933170 1.814000 35.256803 0.001488 0.000000 -0.000325 0.001524 !forc 4 1 4.578830 5.442000 11.986347 -0.001488 0.000000 0.000325 0.001524 !forc 5 10 11.113200 5.442000 1.291815 0.000008 0.000000 0.001428 0.001428 !forc 6 20 3.398800 1.814000 45.951334 -0.000008 0.000000 -0.001428 0.001428 !forc 7 2 8.688963 5.442000 10.578075 0.001424 0.000000 0.000027 0.001424 !forc 8 12 5.823037 1.814000 36.665075 -0.001424 0.000000 -0.000027 0.001424 !forc 9 4 10.765051 1.814000 9.108411 -0.001341 0.000000 0.000039 0.001342 !forc 10 14 3.746949 5.442000 38.134739 0.001341 0.000000 -0.000039 0.001342 F_ENF = ./nfefn.data , newly opened max. optimal force obtained from the BFGS update : 0.0189324805 ! iteration_ionic = 20 alf = 2.166667 aamin = 13.000000 ! kg = 43063 newldg = 14311 Ewald sum = 0.235859944414D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 233) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04200 18.67 8 1 2 11 betar_dot_Psi 0.04000 17.78 12 2 3 8 m_XC_cal_potential 0.03600 16.00 3 3 4 13 m_ES_WF_in_Rspace(1) 0.03400 15.11 42 4 5 26 m_Force_term_drv_of_flmt 0.01600 7.11 1 5 6 16 evolve_WFs_in_subspace 0.01400 6.22 2 6 7 12 energy_eigen_values 0.01200 5.33 4 7 8 22 m_CD_softpart 0.00900 4.00 1 8 9 29 m_ES_wf_extrpl 0.00800 3.56 1 9 10 10 modified_gram_schmidt 0.00400 1.78 4 10 Total cputime of ( 233 )-th iteration 0.22500 / 47.873 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 234 1 20 1 ---- TOTAL ENERGY FOR 234 -TH ITER= -78.603871741837 edel = -0.731511D-04 : SOLVER = SUBMAT + PKOSUGI KI= 29.807069434367 HA= 310.563496229675 XC= -23.748929313978 LO= -648.388900146511 NL= 17.303447640141 EW= 235.859944414470 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 234) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05900 21.61 6 1 2 17 decide_correction_vector 0.05500 20.15 6 2 3 15 m_ES_Vnonlocal_W 0.04400 16.12 8 3 4 20 prepare_Hloc_phi 0.04200 15.38 6 4 5 13 m_ES_WF_in_Rspace(1) 0.04100 15.02 54 5 6 11 betar_dot_Psi 0.03000 10.99 10 6 7 8 m_XC_cal_potential 0.02400 8.79 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.13 2 8 9 22 m_CD_softpart 0.00900 3.30 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.20 6 10 Total cputime of ( 234 )-th iteration 0.27300 / 48.145 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 235 1 20 2 ---- TOTAL ENERGY FOR 235 -TH ITER= -78.603871863610 edel = -0.121773D-06 : SOLVER = SUBMAT + PKOSUGI KI= 29.807002413120 HA= 310.561376390051 XC= -23.748909455585 LO= -648.386742880835 NL= 17.303457255170 EW= 235.859944414470 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 235) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06800 24.03 6 1 2 17 decide_correction_vector 0.06000 21.20 6 2 3 15 m_ES_Vnonlocal_W 0.04500 15.90 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04300 15.19 54 4 5 20 prepare_Hloc_phi 0.04000 14.13 6 5 6 11 betar_dot_Psi 0.03200 11.31 10 6 7 8 m_XC_cal_potential 0.02400 8.48 2 7 8 16 evolve_WFs_in_subspace 0.01300 4.59 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 3.89 6 9 10 22 m_CD_softpart 0.00800 2.83 1 10 Total cputime of ( 235 )-th iteration 0.28300 / 48.428 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 236 1 20 3 ---- TOTAL ENERGY FOR 236 -TH ITER= -78.603871888993 edel = -0.253833D-07 : SOLVER = SUBMAT + RMM3 KI= 29.806973933879 HA= 310.561001487947 XC= -23.748898737139 LO= -648.386339608479 NL= 17.303446620330 EW= 235.859944414470 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 236) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04400 26.19 8 1 2 11 betar_dot_Psi 0.03100 18.45 10 2 3 13 m_ES_WF_in_Rspace(1) 0.03000 17.86 36 3 4 8 m_XC_cal_potential 0.02400 14.29 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.33 2 5 6 22 m_CD_softpart 0.00900 5.36 1 6 7 12 energy_eigen_values 0.00600 3.57 2 7 8 10 modified_gram_schmidt 0.00200 1.19 2 8 9 23 m_CD_hardpart 0.00100 0.60 1 9 10 25 m_CD_mix_pulay 0.00100 0.60 1 10 Total cputime of ( 236 )-th iteration 0.16800 / 48.596 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 237 1 20 4 ---- TOTAL ENERGY FOR 237 -TH ITER= -78.603871905794 edel = -0.168010D-07 : SOLVER = SUBMAT + RMM3 KI= 29.806948409093 HA= 310.560724877462 XC= -23.748888137232 LO= -648.386037351473 NL= 17.303435881887 EW= 235.859944414470 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 238 1 20 5 ---- TOTAL ENERGY FOR 238 -TH ITER= -78.603871923455 edel = -0.176610D-07 : SOLVER = SUBMAT + RMM3 KI= 29.806910283994 HA= 310.560244820238 XC= -23.748871732161 LO= -648.385516003131 NL= 17.303416293135 EW= 235.859944414470 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 239 1 20 6 ---- TOTAL ENERGY FOR 239 -TH ITER= -78.603871952611 edel = -0.291563D-07 : SOLVER = SUBMAT + RMM3 KI= 29.806877894183 HA= 310.559304118834 XC= -23.748858293100 LO= -648.384542427727 NL= 17.303402340729 EW= 235.859944414470 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 240 1 20 7 ---- TOTAL ENERGY FOR 240 -TH ITER= -78.603871989223 edel = -0.366114D-07 : SOLVER = SUBMAT + RMM3 KI= 29.806819166290 HA= 310.557450763838 XC= -23.748834446733 LO= -648.382623708423 NL= 17.303371821336 EW= 235.859944414470 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 241 1 20 8 ---- TOTAL ENERGY FOR 241 -TH ITER= -78.603871998946 edel = -0.972307D-08 : SOLVER = SUBMAT + RMM3 KI= 29.806752828732 HA= 310.555578719913 XC= -23.748808733968 LO= -648.380676174702 NL= 17.303336946611 EW= 235.859944414470 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 242 1 20 9 ---- TOTAL ENERGY FOR 242 -TH ITER= -78.603872008028 edel = -0.908176D-08 : SOLVER = SUBMAT + RMM3 KI= 29.806740579399 HA= 310.554860269169 XC= -23.748804748758 LO= -648.379944728977 NL= 17.303332206670 EW= 235.859944414470 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 243 1 20 10 ---- TOTAL ENERGY FOR 243 -TH ITER= -78.603872011882 edel = -0.385461D-08 : SOLVER = SUBMAT + RMM3 KI= 29.806728932282 HA= 310.554512682898 XC= -23.748800220598 LO= -648.379582813652 NL= 17.303324992718 EW= 235.859944414470 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 244 1 20 11 ---- TOTAL ENERGY FOR 244 -TH ITER= -78.603872014658 edel = -0.277588D-08 : SOLVER = SUBMAT + RMM3 KI= 29.806698551147 HA= 310.553617049441 XC= -23.748788760116 LO= -648.378652873849 NL= 17.303309604250 EW= 235.859944414470 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 245 1 20 12 ---- TOTAL ENERGY FOR 245 -TH ITER= -78.603872016546 edel = -0.188821D-08 : SOLVER = SUBMAT + RMM3 KI= 29.806682473984 HA= 310.553115435371 XC= -23.748783414276 LO= -648.378135595360 NL= 17.303304669265 EW= 235.859944414470 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1888D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.193183808007D-02 at the iteration_ionic of 20 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 20 245 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 6 7.204626 1.814000 6.156895 -0.001111 0.000000 0.001580 0.001932 !forc 2 16 7.307374 5.442000 41.086255 0.001111 0.000000 -0.001580 0.001932 !forc 3 10 11.117684 5.442000 1.293743 -0.000228 0.000000 0.001725 0.001740 !forc 4 20 3.394316 1.814000 45.949407 0.000228 0.000000 -0.001725 0.001740 !forc 5 3 3.996600 1.814000 9.286589 -0.001321 0.000000 -0.001073 0.001701 !forc 6 13 10.515400 5.442000 37.956561 0.001321 0.000000 0.001073 0.001701 !forc 7 18 7.202969 1.814000 43.651918 0.000219 0.000000 0.001333 0.001351 !forc 8 8 7.309031 5.442000 3.591232 -0.000219 0.000000 -0.001333 0.001351 !forc 9 19 11.043030 1.814000 45.944717 -0.000148 0.000000 -0.001301 0.001310 !forc 10 9 3.468970 5.442000 1.298433 0.000148 0.000000 0.001301 0.001310 F_ENF = ./nfefn.data , newly opened max. optimal force obtained from the BFGS update : 0.0178237871 ! iteration_ionic = 21 alf = 2.166667 aamin = 13.000000 ! kg = 43063 newldg = 14311 Ewald sum = 0.235582281907D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 245) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04400 19.56 8 1 2 11 betar_dot_Psi 0.03700 16.44 12 2 3 8 m_XC_cal_potential 0.03500 15.56 3 3 4 13 m_ES_WF_in_Rspace(1) 0.03100 13.78 42 4 5 26 m_Force_term_drv_of_flmt 0.01700 7.56 1 5 6 16 evolve_WFs_in_subspace 0.01400 6.22 2 6 7 12 energy_eigen_values 0.01100 4.89 4 7 8 22 m_CD_softpart 0.00900 4.00 1 8 9 29 m_ES_wf_extrpl 0.00800 3.56 1 9 10 10 modified_gram_schmidt 0.00500 2.22 4 10 Total cputime of ( 245 )-th iteration 0.22500 / 50.163 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 246 1 21 1 ---- TOTAL ENERGY FOR 246 -TH ITER= -78.603935177416 edel = -0.631609D-04 : SOLVER = SUBMAT + PKOSUGI KI= 29.803137317360 HA= 310.269374467075 XC= -23.747259207622 LO= -647.813900060692 NL= 17.302430399171 EW= 235.582281907292 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 246) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05900 21.77 6 1 2 17 decide_correction_vector 0.05800 21.40 6 2 3 15 m_ES_Vnonlocal_W 0.04400 16.24 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04300 15.87 54 4 5 20 prepare_Hloc_phi 0.04000 14.76 6 5 6 11 betar_dot_Psi 0.03300 12.18 10 6 7 8 m_XC_cal_potential 0.02400 8.86 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.17 2 8 9 22 m_CD_softpart 0.00800 2.95 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.58 6 10 Total cputime of ( 246 )-th iteration 0.27100 / 50.434 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 247 1 21 2 ---- TOTAL ENERGY FOR 247 -TH ITER= -78.603935248057 edel = -0.706414D-07 : SOLVER = SUBMAT + PKOSUGI KI= 29.803122430100 HA= 310.269285830458 XC= -23.747254931972 LO= -647.813813682736 NL= 17.302443198802 EW= 235.582281907292 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 248 1 21 3 ---- TOTAL ENERGY FOR 248 -TH ITER= -78.603935266561 edel = -0.185039D-07 : SOLVER = SUBMAT + RMM3 KI= 29.803125653011 HA= 310.269597092439 XC= -23.747256549214 LO= -647.814133467897 NL= 17.302450097808 EW= 235.582281907292 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 248) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04200 25.15 8 1 2 11 betar_dot_Psi 0.03400 20.36 10 2 3 13 m_ES_WF_in_Rspace(1) 0.03000 17.96 36 3 4 8 m_XC_cal_potential 0.02400 14.37 2 4 5 16 evolve_WFs_in_subspace 0.01300 7.78 2 5 6 22 m_CD_softpart 0.00900 5.39 1 6 7 12 energy_eigen_values 0.00500 2.99 2 7 8 10 modified_gram_schmidt 0.00100 0.60 2 8 9 23 m_CD_hardpart 0.00100 0.60 1 9 Total cputime of ( 248 )-th iteration 0.16700 / 50.873 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 249 1 21 4 ---- TOTAL ENERGY FOR 249 -TH ITER= -78.603935298025 edel = -0.314640D-07 : SOLVER = SUBMAT + RMM3 KI= 29.803129625300 HA= 310.269853544656 XC= -23.747257934786 LO= -647.814397392716 NL= 17.302454952229 EW= 235.582281907292 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 250 1 21 5 ---- TOTAL ENERGY FOR 250 -TH ITER= -78.603935335848 edel = -0.378229D-07 : SOLVER = SUBMAT + RMM3 KI= 29.803151833265 HA= 310.270643139020 XC= -23.747266662403 LO= -647.815218742969 NL= 17.302473189947 EW= 235.582281907292 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 251 1 21 6 ---- TOTAL ENERGY FOR 251 -TH ITER= -78.603935391929 edel = -0.560803D-07 : SOLVER = SUBMAT + RMM3 KI= 29.803206005586 HA= 310.272260709777 XC= -23.747288567060 LO= -647.816897742947 NL= 17.302502295423 EW= 235.582281907292 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 252 1 21 7 ---- TOTAL ENERGY FOR 252 -TH ITER= -78.603935409417 edel = -0.174885D-07 : SOLVER = SUBMAT + RMM3 KI= 29.803271688136 HA= 310.274191635335 XC= -23.747314509519 LO= -647.818903687637 NL= 17.302537556975 EW= 235.582281907292 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 253 1 21 8 ---- TOTAL ENERGY FOR 253 -TH ITER= -78.603935431630 edel = -0.222129D-07 : SOLVER = SUBMAT + RMM3 KI= 29.803308530154 HA= 310.275975568038 XC= -23.747327370151 LO= -647.820730110357 NL= 17.302556043393 EW= 235.582281907292 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 254 1 21 9 ---- TOTAL ENERGY FOR 254 -TH ITER= -78.603935432409 edel = -0.779053D-09 : SOLVER = SUBMAT + RMM3 KI= 29.803335538050 HA= 310.276921784532 XC= -23.747337522586 LO= -647.821707412299 NL= 17.302570272602 EW= 235.582281907292 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.7791D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.182938274394D-02 at the iteration_ionic of 21 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 21 254 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 3 3.986029 1.814000 9.293995 -0.001437 0.000000 -0.001132 0.001829 !forc 2 13 10.525971 5.442000 37.949155 0.001437 0.000000 0.001132 0.001829 !forc 3 6 7.186809 1.814000 6.157367 -0.000803 0.000000 0.001322 0.001547 !forc 4 16 7.325191 5.442000 41.085782 0.000803 0.000000 -0.001322 0.001547 !forc 5 10 11.121351 5.442000 1.297809 -0.000435 0.000000 0.001436 0.001501 !forc 6 20 3.390649 1.814000 45.945340 0.000435 0.000000 -0.001436 0.001501 !forc 7 12 5.826528 1.814000 36.659452 0.000908 0.000000 -0.001027 0.001371 !forc 8 2 8.685472 5.442000 10.583698 -0.000908 0.000000 0.001027 0.001371 !forc 9 5 0.129237 1.814000 6.873214 0.001240 0.000000 -0.000103 0.001244 !forc 10 15 -0.129237 5.442000 40.369935 -0.001240 0.000000 0.000103 0.001244 F_ENF = ./nfefn.data , newly opened max. optimal force obtained from the BFGS update : 0.0149639991 ! iteration_ionic = 22 alf = 2.166667 aamin = 13.000000 ! kg = 43063 newldg = 14311 Ewald sum = 0.235363502587D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 254) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04200 18.67 8 1 2 11 betar_dot_Psi 0.04000 17.78 12 2 3 8 m_XC_cal_potential 0.03600 16.00 3 3 4 13 m_ES_WF_in_Rspace(1) 0.03300 14.67 42 4 5 26 m_Force_term_drv_of_flmt 0.01700 7.56 1 5 6 16 evolve_WFs_in_subspace 0.01400 6.22 2 6 7 12 energy_eigen_values 0.01000 4.44 4 7 8 22 m_CD_softpart 0.00800 3.56 1 8 9 29 m_ES_wf_extrpl 0.00800 3.56 1 9 10 10 modified_gram_schmidt 0.00400 1.78 4 10 Total cputime of ( 254 )-th iteration 0.22500 / 51.934 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 255 1 22 1 ---- TOTAL ENERGY FOR 255 -TH ITER= -78.603986941939 edel = -0.515095D-04 : SOLVER = SUBMAT + PKOSUGI KI= 29.800079927078 HA= 310.061248026641 XC= -23.745955997963 LO= -647.384722430102 NL= 17.301860945766 EW= 235.363502586641 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 255) >> no id subroutine name time(sec) r(%) count no(2) 1 17 decide_correction_vector 0.06000 22.22 6 1 2 21 evolve_WFs_in_subspace 0.05900 21.85 6 2 3 15 m_ES_Vnonlocal_W 0.04100 15.19 8 3 4 20 prepare_Hloc_phi 0.03900 14.44 6 4 5 13 m_ES_WF_in_Rspace(1) 0.03800 14.07 54 5 6 11 betar_dot_Psi 0.03600 13.33 10 6 7 8 m_XC_cal_potential 0.02500 9.26 2 7 8 16 evolve_WFs_in_subspace 0.01300 4.81 2 8 9 22 m_CD_softpart 0.00800 2.96 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.22 6 10 Total cputime of ( 255 )-th iteration 0.27000 / 52.205 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 256 1 22 2 ---- TOTAL ENERGY FOR 256 -TH ITER= -78.603987010992 edel = -0.690534D-07 : SOLVER = SUBMAT + PKOSUGI KI= 29.800046583279 HA= 310.060853056376 XC= -23.745942181606 LO= -647.384306353626 NL= 17.301859297944 EW= 235.363502586641 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 257 1 22 3 ---- TOTAL ENERGY FOR 257 -TH ITER= -78.603987028050 edel = -0.170579D-07 : SOLVER = SUBMAT + RMM3 KI= 29.800026852969 HA= 310.060613592305 XC= -23.745934010078 LO= -647.384053021080 NL= 17.301856971193 EW= 235.363502586641 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 257) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04300 25.29 8 1 2 11 betar_dot_Psi 0.03400 20.00 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02600 15.29 36 3 4 8 m_XC_cal_potential 0.02400 14.12 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.24 2 5 6 22 m_CD_softpart 0.00800 4.71 1 6 7 12 energy_eigen_values 0.00500 2.94 2 7 8 10 modified_gram_schmidt 0.00200 1.18 2 8 9 23 m_CD_hardpart 0.00100 0.59 1 9 Total cputime of ( 257 )-th iteration 0.17000 / 52.645 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 258 1 22 4 ---- TOTAL ENERGY FOR 258 -TH ITER= -78.603987045538 edel = -0.174885D-07 : SOLVER = SUBMAT + RMM3 KI= 29.800013088781 HA= 310.060416904363 XC= -23.745928435385 LO= -647.383846162251 NL= 17.301854972313 EW= 235.363502586641 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 259 1 22 5 ---- TOTAL ENERGY FOR 259 -TH ITER= -78.603987054674 edel = -0.913546D-08 : SOLVER = SUBMAT + RMM3 KI= 29.799993018191 HA= 310.059910855266 XC= -23.745920556477 LO= -647.383327418812 NL= 17.301854460517 EW= 235.363502586641 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 260 1 22 6 ---- TOTAL ENERGY FOR 260 -TH ITER= -78.603987060401 edel = -0.572710D-08 : SOLVER = SUBMAT + RMM3 KI= 29.799990048834 HA= 310.059575924278 XC= -23.745919399574 LO= -647.382990914680 NL= 17.301854694101 EW= 235.363502586641 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 261 1 22 7 ---- TOTAL ENERGY FOR 261 -TH ITER= -78.603987065058 edel = -0.465722D-08 : SOLVER = SUBMAT + RMM3 KI= 29.799985847089 HA= 310.059155467636 XC= -23.745917897176 LO= -647.382564724603 NL= 17.301851655356 EW= 235.363502586641 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 262 1 22 8 ---- TOTAL ENERGY FOR 262 -TH ITER= -78.603987070304 edel = -0.524572D-08 : SOLVER = SUBMAT + RMM3 KI= 29.799981197147 HA= 310.059054523738 XC= -23.745915858109 LO= -647.382458461914 NL= 17.301848942193 EW= 235.363502586641 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 262) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04300 24.16 8 1 2 11 betar_dot_Psi 0.03300 18.54 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 16.29 36 3 4 8 m_XC_cal_potential 0.02400 13.48 2 4 5 16 evolve_WFs_in_subspace 0.01300 7.30 2 5 6 10 modified_gram_schmidt 0.01200 6.74 2 6 7 22 m_CD_softpart 0.00900 5.06 1 7 8 12 energy_eigen_values 0.00600 3.37 2 8 9 23 m_CD_hardpart 0.00100 0.56 1 9 10 25 m_CD_mix_pulay 0.00100 0.56 1 10 Total cputime of ( 262 )-th iteration 0.17800 / 53.492 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 263 1 22 9 ---- TOTAL ENERGY FOR 263 -TH ITER= -78.603987072487 edel = -0.218343D-08 : SOLVER = SUBMAT + RMM3 KI= 29.799988893109 HA= 310.059134481553 XC= -23.745918926997 LO= -647.382546977746 NL= 17.301852870953 EW= 235.363502586641 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 263) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04400 26.19 8 1 2 11 betar_dot_Psi 0.03000 17.86 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 16.07 36 3 4 8 m_XC_cal_potential 0.02400 14.29 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.33 2 5 6 22 m_CD_softpart 0.00800 4.76 1 6 7 12 energy_eigen_values 0.00500 2.98 2 7 8 10 modified_gram_schmidt 0.00200 1.19 2 8 9 23 m_CD_hardpart 0.00100 0.60 1 9 Total cputime of ( 263 )-th iteration 0.16800 / 53.660 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 264 1 22 10 ---- TOTAL ENERGY FOR 264 -TH ITER= -78.603987087168 edel = -0.146810D-07 : SOLVER = SUBMAT + RMM3 KI= 29.800024330637 HA= 310.060538721725 XC= -23.745932314214 LO= -647.383993473515 NL= 17.301873061558 EW= 235.363502586641 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 265 1 22 11 ---- TOTAL ENERGY FOR 265 -TH ITER= -78.603987089598 edel = -0.242949D-08 : SOLVER = SUBMAT + RMM3 KI= 29.800040764614 HA= 310.061119206303 XC= -23.745938441149 LO= -647.384592093710 NL= 17.301880887703 EW= 235.363502586641 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 266 1 22 12 ---- TOTAL ENERGY FOR 266 -TH ITER= -78.603987097319 edel = -0.772172D-08 : SOLVER = SUBMAT + RMM3 KI= 29.800053806964 HA= 310.061370880612 XC= -23.745943688409 LO= -647.384858042833 NL= 17.301887359705 EW= 235.363502586641 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 267 1 22 13 ---- TOTAL ENERGY FOR 267 -TH ITER= -78.603987091169 edel = 0.615078D-08 : SOLVER = SUBMAT + RMM3 KI= 29.800070564963 HA= 310.061918211777 XC= -23.745949993442 LO= -647.385423815550 NL= 17.301895354443 EW= 235.363502586641 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 268 1 22 14 ---- TOTAL ENERGY FOR 268 -TH ITER= -78.603987098010 edel = -0.684089D-08 : SOLVER = SUBMAT + RMM3 KI= 29.800075221212 HA= 310.062004413449 XC= -23.745951380500 LO= -647.385514467056 NL= 17.301896528245 EW= 235.363502586641 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 269 1 22 15 ---- TOTAL ENERGY FOR 269 -TH ITER= -78.603987098036 edel = -0.260627D-10 : SOLVER = SUBMAT + RMM3 KI= 29.800077096843 HA= 310.062027619406 XC= -23.745952020981 LO= -647.385539667238 NL= 17.301897287294 EW= 235.363502586641 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.2606D-10 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.211284423995D-02 at the iteration_ionic of 22 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 22 269 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 2 8.683520 5.442000 10.587174 -0.001692 0.000000 0.001265 0.002113 !forc 2 12 5.828480 1.814000 36.655976 0.001692 0.000000 -0.001265 0.002113 !forc 3 3 3.975885 1.814000 9.297962 -0.001309 0.000000 -0.000782 0.001525 !forc 4 13 10.536115 5.442000 37.945188 0.001309 0.000000 0.000782 0.001525 !forc 5 4 10.718203 1.814000 9.103837 0.000799 0.000000 -0.000886 0.001193 !forc 6 14 3.793797 5.442000 38.139313 -0.000799 0.000000 0.000886 0.001193 !forc 7 5 0.123793 1.814000 6.878482 0.000875 0.000000 -0.000376 0.000953 !forc 8 15 -0.123793 5.442000 40.364668 -0.000875 0.000000 0.000376 0.000953 !forc 9 10 11.123568 5.442000 1.303099 -0.000562 0.000000 0.000729 0.000921 !forc 10 20 3.388432 1.814000 45.940051 0.000562 0.000000 -0.000729 0.000921 F_ENF = ./nfefn.data , newly opened max. optimal force obtained from the BFGS update : 0.0106775929 ! iteration_ionic = 23 alf = 2.166667 aamin = 13.000000 ! kg = 43063 newldg = 14311 Ewald sum = 0.235221036352D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 269) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 17.70 8 1 2 11 betar_dot_Psi 0.03800 16.81 12 2 3 8 m_XC_cal_potential 0.03600 15.93 3 3 4 13 m_ES_WF_in_Rspace(1) 0.03300 14.60 42 4 5 26 m_Force_term_drv_of_flmt 0.01700 7.52 1 5 6 16 evolve_WFs_in_subspace 0.01400 6.19 2 6 7 12 energy_eigen_values 0.01000 4.42 4 7 8 22 m_CD_softpart 0.00800 3.54 1 8 9 29 m_ES_wf_extrpl 0.00800 3.54 1 9 10 10 modified_gram_schmidt 0.00500 2.21 4 10 Total cputime of ( 269 )-th iteration 0.22600 / 54.724 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 270 1 23 1 ---- TOTAL ENERGY FOR 270 -TH ITER= -78.604026302469 edel = -0.392044D-04 : SOLVER = SUBMAT + PKOSUGI KI= 29.797491185548 HA= 309.925727141904 XC= -23.744875651749 LO= -647.104747892245 NL= 17.301342561657 EW= 235.221036352416 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 270) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05900 21.77 6 1 2 17 decide_correction_vector 0.05600 20.66 6 2 3 15 m_ES_Vnonlocal_W 0.04400 16.24 8 3 4 20 prepare_Hloc_phi 0.04100 15.13 6 4 5 13 m_ES_WF_in_Rspace(1) 0.03600 13.28 54 5 6 11 betar_dot_Psi 0.03300 12.18 10 6 7 8 m_XC_cal_potential 0.02600 9.59 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.17 2 8 9 22 m_CD_softpart 0.00800 2.95 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.21 6 10 Total cputime of ( 270 )-th iteration 0.27100 / 54.995 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 271 1 23 2 ---- TOTAL ENERGY FOR 271 -TH ITER= -78.604026352046 edel = -0.495771D-07 : SOLVER = SUBMAT + PKOSUGI KI= 29.797471860614 HA= 309.925312356734 XC= -23.744868298903 LO= -647.104321301604 NL= 17.301342678697 EW= 235.221036352416 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 272 1 23 3 ---- TOTAL ENERGY FOR 272 -TH ITER= -78.604026359886 edel = -0.784031D-08 : SOLVER = SUBMAT + RMM3 KI= 29.797466928535 HA= 309.925448911607 XC= -23.744866268522 LO= -647.104458550393 NL= 17.301346266471 EW= 235.221036352416 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 272) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04200 25.30 8 1 2 11 betar_dot_Psi 0.03000 18.07 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 16.87 36 3 4 8 m_XC_cal_potential 0.02500 15.06 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.43 2 5 6 22 m_CD_softpart 0.00800 4.82 1 6 7 12 energy_eigen_values 0.00500 3.01 2 7 8 10 modified_gram_schmidt 0.00100 0.60 2 8 9 23 m_CD_hardpart 0.00100 0.60 1 9 Total cputime of ( 272 )-th iteration 0.16600 / 55.432 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 273 1 23 4 ---- TOTAL ENERGY FOR 273 -TH ITER= -78.604026363911 edel = -0.402524D-08 : SOLVER = SUBMAT + RMM3 KI= 29.797456730702 HA= 309.925511721197 XC= -23.744862027035 LO= -647.104512953837 NL= 17.301343812646 EW= 235.221036352416 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 274 1 23 5 ---- TOTAL ENERGY FOR 274 -TH ITER= -78.604026365347 edel = -0.143559D-08 : SOLVER = SUBMAT + RMM3 KI= 29.797449787653 HA= 309.925699951251 XC= -23.744859737096 LO= -647.104701569218 NL= 17.301348849648 EW= 235.221036352416 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1436D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.203878617175D-02 at the iteration_ionic of 23 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 23 274 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 2 8.680050 5.442000 10.591219 -0.001718 0.000000 0.001097 0.002039 !forc 2 12 5.831950 1.814000 36.651931 0.001718 0.000000 -0.001097 0.002039 !forc 3 4 10.711109 1.814000 9.101314 0.000903 0.000000 -0.000755 0.001177 !forc 4 14 3.800891 5.442000 38.141836 -0.000903 0.000000 0.000755 0.001177 !forc 5 13 10.544748 5.442000 37.944061 0.000969 0.000000 0.000246 0.001000 !forc 6 3 3.967252 1.814000 9.299088 -0.000969 0.000000 -0.000246 0.001000 !forc 7 5 0.122047 1.814000 6.881265 0.000368 0.000000 -0.000620 0.000721 !forc 8 15 -0.122047 5.442000 40.361884 -0.000368 0.000000 0.000620 0.000721 !forc 9 9 3.467250 5.442000 1.301030 -0.000537 0.000000 -0.000381 0.000658 !forc 10 19 11.044750 1.814000 45.942120 0.000537 0.000000 0.000381 0.000658 F_ENF = ./nfefn.data , newly opened max. optimal force obtained from the BFGS update : 0.0079052339 ! iteration_ionic = 24 alf = 2.166667 aamin = 13.000000 ! kg = 43063 newldg = 14311 Ewald sum = 0.235120961408D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 274) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04400 19.47 8 1 2 11 betar_dot_Psi 0.04000 17.70 12 2 3 8 m_XC_cal_potential 0.03600 15.93 3 3 4 13 m_ES_WF_in_Rspace(1) 0.03500 15.49 42 4 5 26 m_Force_term_drv_of_flmt 0.01600 7.08 1 5 6 16 evolve_WFs_in_subspace 0.01200 5.31 2 6 7 12 energy_eigen_values 0.01100 4.87 4 7 8 22 m_CD_softpart 0.00900 3.98 1 8 9 29 m_ES_wf_extrpl 0.00800 3.54 1 9 10 10 modified_gram_schmidt 0.00400 1.77 4 10 Total cputime of ( 274 )-th iteration 0.22600 / 55.825 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 275 1 24 1 ---- TOTAL ENERGY FOR 275 -TH ITER= -78.604056553402 edel = -0.301881D-04 : SOLVER = SUBMAT + PKOSUGI KI= 29.795288078886 HA= 309.831783014912 XC= -23.743977978016 LO= -646.908977919699 NL= 17.300866842153 EW= 235.120961408362 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 275) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05900 21.53 6 1 2 17 decide_correction_vector 0.05500 20.07 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04500 16.42 54 3 4 15 m_ES_Vnonlocal_W 0.04500 16.42 8 4 5 20 prepare_Hloc_phi 0.04100 14.96 6 5 6 11 betar_dot_Psi 0.03200 11.68 10 6 7 8 m_XC_cal_potential 0.02400 8.76 2 7 8 16 evolve_WFs_in_subspace 0.01300 4.74 2 8 9 22 m_CD_softpart 0.01100 4.01 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.19 6 10 Total cputime of ( 275 )-th iteration 0.27400 / 56.099 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 276 1 24 2 ---- TOTAL ENERGY FOR 276 -TH ITER= -78.604056597584 edel = -0.441816D-07 : SOLVER = SUBMAT + PKOSUGI KI= 29.795260720422 HA= 309.831689151279 XC= -23.743967455021 LO= -646.908851001301 NL= 17.300850578675 EW= 235.120961408362 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 277 1 24 3 ---- TOTAL ENERGY FOR 277 -TH ITER= -78.604056602776 edel = -0.519219D-08 : SOLVER = SUBMAT + RMM3 KI= 29.795259591277 HA= 309.831911274647 XC= -23.743966471804 LO= -646.909075691171 NL= 17.300853285913 EW= 235.120961408362 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 277) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04300 25.44 8 1 2 11 betar_dot_Psi 0.03300 19.53 10 2 3 8 m_XC_cal_potential 0.02600 15.38 2 3 4 13 m_ES_WF_in_Rspace(1) 0.02500 14.79 36 4 5 16 evolve_WFs_in_subspace 0.01300 7.69 2 5 6 22 m_CD_softpart 0.00800 4.73 1 6 7 12 energy_eigen_values 0.00500 2.96 2 7 8 10 modified_gram_schmidt 0.00200 1.18 2 8 9 23 m_CD_hardpart 0.00100 0.59 1 9 Total cputime of ( 277 )-th iteration 0.16900 / 56.540 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 278 1 24 4 ---- TOTAL ENERGY FOR 278 -TH ITER= -78.604056607160 edel = -0.438355D-08 : SOLVER = SUBMAT + RMM3 KI= 29.795247989347 HA= 309.831913927432 XC= -23.743961522379 LO= -646.909066948614 NL= 17.300848538693 EW= 235.120961408362 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 279 1 24 5 ---- TOTAL ENERGY FOR 279 -TH ITER= -78.604056612308 edel = -0.514864D-08 : SOLVER = SUBMAT + RMM3 KI= 29.795237037746 HA= 309.831805884157 XC= -23.743957277388 LO= -646.908951434447 NL= 17.300847769262 EW= 235.120961408362 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 280 1 24 6 ---- TOTAL ENERGY FOR 280 -TH ITER= -78.604056629206 edel = -0.168975D-07 : SOLVER = SUBMAT + RMM3 KI= 29.795221037657 HA= 309.831203973209 XC= -23.743951316533 LO= -646.908332937865 NL= 17.300841205965 EW= 235.120961408362 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 281 1 24 7 ---- TOTAL ENERGY FOR 281 -TH ITER= -78.604056658417 edel = -0.292109D-07 : SOLVER = SUBMAT + RMM3 KI= 29.795180570336 HA= 309.829862836245 XC= -23.743935699865 LO= -646.906944889927 NL= 17.300819116432 EW= 235.120961408362 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 282 1 24 8 ---- TOTAL ENERGY FOR 282 -TH ITER= -78.604056690666 edel = -0.322490D-07 : SOLVER = SUBMAT + RMM3 KI= 29.795082931292 HA= 309.827374645157 XC= -23.743896604412 LO= -646.904345090297 NL= 17.300766019232 EW= 235.120961408362 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 283 1 24 9 ---- TOTAL ENERGY FOR 283 -TH ITER= -78.604056698447 edel = -0.778086D-08 : SOLVER = SUBMAT + RMM3 KI= 29.795053019955 HA= 309.826274113499 XC= -23.743886789989 LO= -646.903213029253 NL= 17.300754578980 EW= 235.120961408362 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 284 1 24 10 ---- TOTAL ENERGY FOR 284 -TH ITER= -78.604056705139 edel = -0.669210D-08 : SOLVER = SUBMAT + RMM3 KI= 29.795026751062 HA= 309.825323877258 XC= -23.743876730867 LO= -646.902235252786 NL= 17.300743241832 EW= 235.120961408362 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 285 1 24 11 ---- TOTAL ENERGY FOR 285 -TH ITER= -78.604056707204 edel = -0.206498D-08 : SOLVER = SUBMAT + RMM3 KI= 29.795004978311 HA= 309.824685708635 XC= -23.743868259946 LO= -646.901573784420 NL= 17.300733241855 EW= 235.120961408362 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 286 1 24 12 ---- TOTAL ENERGY FOR 286 -TH ITER= -78.604056708743 edel = -0.153914D-08 : SOLVER = SUBMAT + RMM3 KI= 29.794996445032 HA= 309.824631872269 XC= -23.743864823578 LO= -646.901511058781 NL= 17.300729447954 EW= 235.120961408362 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1539D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.133326390458D-02 at the iteration_ionic of 24 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 24 286 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 2 8.674956 5.442000 10.595812 -0.001178 0.000000 0.000625 0.001333 !forc 2 12 5.837044 1.814000 36.647338 0.001178 0.000000 -0.000625 0.001333 !forc 3 8 7.300893 5.442000 3.580547 -0.000364 0.000000 0.000987 0.001052 !forc 4 18 7.211107 1.814000 43.662603 0.000364 0.000000 -0.000987 0.001052 !forc 5 9 3.465877 5.442000 1.301728 -0.000588 0.000000 -0.000769 0.000968 !forc 6 19 11.046123 1.814000 45.941422 0.000588 0.000000 0.000769 0.000968 !forc 7 5 0.121573 1.814000 6.882284 -0.000083 0.000000 -0.000774 0.000778 !forc 8 15 -0.121573 5.442000 40.360865 0.000083 0.000000 0.000774 0.000778 !forc 9 10 11.123573 5.442000 1.311569 -0.000551 0.000000 -0.000532 0.000766 !forc 10 20 3.388427 1.814000 45.931581 0.000551 0.000000 0.000532 0.000766 F_ENF = ./nfefn.data , newly opened max. optimal force obtained from the BFGS update : 0.0070199678 ! iteration_ionic = 25 alf = 2.166667 aamin = 13.000000 ! kg = 43063 newldg = 14311 Ewald sum = 0.235048070864D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 286) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04400 19.38 8 1 2 11 betar_dot_Psi 0.03700 16.30 12 2 3 8 m_XC_cal_potential 0.03700 16.30 3 3 4 13 m_ES_WF_in_Rspace(1) 0.03400 14.98 42 4 5 26 m_Force_term_drv_of_flmt 0.01700 7.49 1 5 6 16 evolve_WFs_in_subspace 0.01400 6.17 2 6 7 12 energy_eigen_values 0.01100 4.85 4 7 8 22 m_CD_softpart 0.00900 3.96 1 8 9 29 m_ES_wf_extrpl 0.00800 3.52 1 9 10 10 modified_gram_schmidt 0.00500 2.20 4 10 Total cputime of ( 286 )-th iteration 0.22700 / 58.112 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 287 1 25 1 ---- TOTAL ENERGY FOR 287 -TH ITER= -78.604078883123 edel = -0.221744D-04 : SOLVER = SUBMAT + PKOSUGI KI= 29.792887893120 HA= 309.745183702122 XC= -23.743019883791 LO= -646.747338918076 NL= 17.300137459716 EW= 235.048070863786 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 287) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 21.48 6 1 2 17 decide_correction_vector 0.05400 20.00 6 2 3 15 m_ES_Vnonlocal_W 0.04700 17.41 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04200 15.56 54 4 5 20 prepare_Hloc_phi 0.04100 15.19 6 5 6 11 betar_dot_Psi 0.03000 11.11 10 6 7 8 m_XC_cal_potential 0.02400 8.89 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.19 2 8 9 22 m_CD_softpart 0.00800 2.96 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.22 6 10 Total cputime of ( 287 )-th iteration 0.27000 / 58.382 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 288 1 25 2 ---- TOTAL ENERGY FOR 288 -TH ITER= -78.604078903441 edel = -0.203176D-07 : SOLVER = SUBMAT + PKOSUGI KI= 29.792880800610 HA= 309.745189368438 XC= -23.743017708299 LO= -646.747334394217 NL= 17.300132166241 EW= 235.048070863786 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 288) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.07200 25.26 6 1 2 17 decide_correction_vector 0.05700 20.00 6 2 3 15 m_ES_Vnonlocal_W 0.04400 15.44 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04000 14.04 54 4 5 20 prepare_Hloc_phi 0.04000 14.04 6 5 6 11 betar_dot_Psi 0.03000 10.53 10 6 7 8 m_XC_cal_potential 0.02400 8.42 2 7 8 16 evolve_WFs_in_subspace 0.01400 4.91 2 8 9 22 m_CD_softpart 0.00900 3.16 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00800 2.81 6 10 Total cputime of ( 288 )-th iteration 0.28500 / 58.667 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 289 1 25 3 ---- TOTAL ENERGY FOR 289 -TH ITER= -78.604078917063 edel = -0.136222D-07 : SOLVER = SUBMAT + RMM3 KI= 29.792884635518 HA= 309.745558967204 XC= -23.743019119169 LO= -646.747708151030 NL= 17.300133886628 EW= 235.048070863786 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 289) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04200 25.15 8 1 2 11 betar_dot_Psi 0.03300 19.76 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 16.77 36 3 4 8 m_XC_cal_potential 0.02400 14.37 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.38 2 5 6 22 m_CD_softpart 0.00800 4.79 1 6 7 12 energy_eigen_values 0.00500 2.99 2 7 8 10 modified_gram_schmidt 0.00200 1.20 2 8 9 23 m_CD_hardpart 0.00100 0.60 1 9 10 25 m_CD_mix_pulay 0.00100 0.60 1 10 Total cputime of ( 289 )-th iteration 0.16700 / 58.834 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 290 1 25 4 ---- TOTAL ENERGY FOR 290 -TH ITER= -78.604078929683 edel = -0.126203D-07 : SOLVER = SUBMAT + RMM3 KI= 29.792892300096 HA= 309.745933505282 XC= -23.743021953301 LO= -646.748089549436 NL= 17.300135903890 EW= 235.048070863786 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 291 1 25 5 ---- TOTAL ENERGY FOR 291 -TH ITER= -78.604078949608 edel = -0.199247D-07 : SOLVER = SUBMAT + RMM3 KI= 29.792904851297 HA= 309.746651223162 XC= -23.743026774050 LO= -646.748820711907 NL= 17.300141598104 EW= 235.048070863786 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 292 1 25 6 ---- TOTAL ENERGY FOR 292 -TH ITER= -78.604078978008 edel = -0.284003D-07 : SOLVER = SUBMAT + RMM3 KI= 29.792932357493 HA= 309.747605381852 XC= -23.743038253128 LO= -646.749806483324 NL= 17.300157155312 EW= 235.048070863786 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 293 1 25 7 ---- TOTAL ENERGY FOR 293 -TH ITER= -78.604079010771 edel = -0.327628D-07 : SOLVER = SUBMAT + RMM3 KI= 29.792973524450 HA= 309.749040353161 XC= -23.743054136234 LO= -646.751287383873 NL= 17.300177767940 EW= 235.048070863786 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 294 1 25 8 ---- TOTAL ENERGY FOR 294 -TH ITER= -78.604079041126 edel = -0.303551D-07 : SOLVER = SUBMAT + RMM3 KI= 29.793049491114 HA= 309.751601293746 XC= -23.743082483479 LO= -646.753934306456 NL= 17.300216100164 EW= 235.048070863786 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 295 1 25 9 ---- TOTAL ENERGY FOR 295 -TH ITER= -78.604079046150 edel = -0.502359D-08 : SOLVER = SUBMAT + RMM3 KI= 29.793077450620 HA= 309.752452097589 XC= -23.743092993858 LO= -646.754816549384 NL= 17.300230085097 EW= 235.048070863786 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 296 1 25 10 ---- TOTAL ENERGY FOR 296 -TH ITER= -78.604079053291 edel = -0.714147D-08 : SOLVER = SUBMAT + RMM3 KI= 29.793082683232 HA= 309.752288105607 XC= -23.743095088845 LO= -646.754658209941 NL= 17.300232592871 EW= 235.048070863786 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 297 1 25 11 ---- TOTAL ENERGY FOR 297 -TH ITER= -78.604079064495 edel = -0.112037D-07 : SOLVER = SUBMAT + RMM3 KI= 29.793099604588 HA= 309.752547117601 XC= -23.743101213183 LO= -646.754936554456 NL= 17.300241117168 EW= 235.048070863786 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 298 1 25 12 ---- TOTAL ENERGY FOR 298 -TH ITER= -78.604079065962 edel = -0.146753D-08 : SOLVER = SUBMAT + RMM3 KI= 29.793113204469 HA= 309.752775693079 XC= -23.743106070425 LO= -646.755179839323 NL= 17.300247082451 EW= 235.048070863786 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1468D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.116562096499D-02 at the iteration_ionic of 25 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 25 298 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 8 7.299317 5.442000 3.580936 -0.000540 0.000000 0.001033 0.001166 !forc 2 18 7.212683 1.814000 43.662214 0.000540 0.000000 -0.001033 0.001166 !forc 3 9 3.464029 5.442000 1.301054 -0.000506 0.000000 -0.000785 0.000934 !forc 4 19 11.047971 1.814000 45.942095 0.000506 0.000000 0.000785 0.000934 !forc 5 5 0.120832 1.814000 6.882038 -0.000333 0.000000 -0.000777 0.000846 !forc 6 15 -0.120832 5.442000 40.361112 0.000333 0.000000 0.000777 0.000846 !forc 7 10 11.122426 5.442000 1.313410 -0.000505 0.000000 -0.000650 0.000823 !forc 8 20 3.389574 1.814000 45.929740 0.000505 0.000000 0.000650 0.000823 !forc 9 1 4.546461 5.442000 12.005896 -0.000771 0.000000 -0.000097 0.000777 !forc 10 11 9.965539 1.814000 35.237254 0.000771 0.000000 0.000097 0.000777 F_ENF = ./nfefn.data , newly opened max. optimal force obtained from the BFGS update : 0.0067263432 ! iteration_ionic = 26 alf = 2.166667 aamin = 13.000000 ! kg = 43063 newldg = 14311 Ewald sum = 0.234978586734D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 298) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04300 19.03 8 1 2 11 betar_dot_Psi 0.03700 16.37 12 2 3 8 m_XC_cal_potential 0.03600 15.93 3 3 4 13 m_ES_WF_in_Rspace(1) 0.03200 14.16 42 4 5 26 m_Force_term_drv_of_flmt 0.01600 7.08 1 5 6 16 evolve_WFs_in_subspace 0.01300 5.75 2 6 7 12 energy_eigen_values 0.00900 3.98 4 7 8 22 m_CD_softpart 0.00800 3.54 1 8 9 29 m_ES_wf_extrpl 0.00800 3.54 1 9 10 10 modified_gram_schmidt 0.00400 1.77 4 10 Total cputime of ( 298 )-th iteration 0.22600 / 60.403 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 299 1 26 1 ---- TOTAL ENERGY FOR 299 -TH ITER= -78.604097868881 edel = -0.188029D-04 : SOLVER = SUBMAT + PKOSUGI KI= 29.791423395410 HA= 309.686676593396 XC= -23.742418412289 LO= -646.618206480094 NL= 17.299840300674 EW= 234.978586734024 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 299) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05900 21.77 6 1 2 17 decide_correction_vector 0.05700 21.03 6 2 3 15 m_ES_Vnonlocal_W 0.04200 15.50 8 3 4 20 prepare_Hloc_phi 0.04100 15.13 6 4 5 13 m_ES_WF_in_Rspace(1) 0.04000 14.76 54 5 6 11 betar_dot_Psi 0.03400 12.55 10 6 7 8 m_XC_cal_potential 0.02400 8.86 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.17 2 8 9 22 m_CD_softpart 0.00900 3.32 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.21 6 10 Total cputime of ( 299 )-th iteration 0.27100 / 60.674 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 300 1 26 2 ---- TOTAL ENERGY FOR 300 -TH ITER= -78.604097903684 edel = -0.348031D-07 : SOLVER = SUBMAT + PKOSUGI KI= 29.791433048163 HA= 309.686918524091 XC= -23.742421785990 LO= -646.618456386019 NL= 17.299841962048 EW= 234.978586734024 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 301 1 26 3 ---- TOTAL ENERGY FOR 301 -TH ITER= -78.604097913358 edel = -0.967468D-08 : SOLVER = SUBMAT + RMM3 KI= 29.791444008167 HA= 309.686952385263 XC= -23.742425385382 LO= -646.618498767587 NL= 17.299843112157 EW= 234.978586734024 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 301) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 24.55 8 1 2 11 betar_dot_Psi 0.03400 20.36 10 2 3 13 m_ES_WF_in_Rspace(1) 0.03000 17.96 36 3 4 8 m_XC_cal_potential 0.02400 14.37 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.38 2 5 6 22 m_CD_softpart 0.00800 4.79 1 6 7 12 energy_eigen_values 0.00500 2.99 2 7 8 10 modified_gram_schmidt 0.00100 0.60 2 8 9 23 m_CD_hardpart 0.00100 0.60 1 9 Total cputime of ( 301 )-th iteration 0.16700 / 61.113 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 302 1 26 4 ---- TOTAL ENERGY FOR 302 -TH ITER= -78.604097917467 edel = -0.410813D-08 : SOLVER = SUBMAT + RMM3 KI= 29.791450690934 HA= 309.686961061322 XC= -23.742427700837 LO= -646.618512054451 NL= 17.299843351542 EW= 234.978586734024 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 303 1 26 5 ---- TOTAL ENERGY FOR 303 -TH ITER= -78.604097913582 edel = 0.388418D-08 : SOLVER = SUBMAT + RMM3 KI= 29.791457203628 HA= 309.686868727206 XC= -23.742429796419 LO= -646.618423410562 NL= 17.299842628542 EW= 234.978586734024 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 304 1 26 6 ---- TOTAL ENERGY FOR 304 -TH ITER= -78.604097915218 edel = -0.163526D-08 : SOLVER = SUBMAT + RMM3 KI= 29.791453100964 HA= 309.686712570127 XC= -23.742428141891 LO= -646.618262398625 NL= 17.299840220183 EW= 234.978586734024 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1635D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.104715985310D-02 at the iteration_ionic of 26 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 26 304 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.542786 5.442000 12.006912 -0.001047 0.000000 0.000009 0.001047 !forc 2 11 9.969214 1.814000 35.236238 0.001047 0.000000 -0.000009 0.001047 !forc 3 8 7.297148 5.442000 3.582735 -0.000653 0.000000 0.000758 0.001001 !forc 4 18 7.214852 1.814000 43.660415 0.000653 0.000000 -0.000758 0.001001 !forc 5 15 -0.119027 5.442000 40.362045 0.000422 0.000000 0.000648 0.000773 !forc 6 5 0.119027 1.814000 6.881105 -0.000422 0.000000 -0.000648 0.000773 !forc 7 10 11.120929 5.442000 1.314048 -0.000479 0.000000 -0.000457 0.000662 !forc 8 20 3.391071 1.814000 45.929102 0.000479 0.000000 0.000457 0.000662 !forc 9 19 11.050266 1.814000 45.943935 0.000346 0.000000 0.000531 0.000634 !forc 10 9 3.461734 5.442000 1.299214 -0.000346 0.000000 -0.000531 0.000634 F_ENF = ./nfefn.data , newly opened max. optimal force obtained from the BFGS update : 0.0064558255 ! iteration_ionic = 27 alf = 2.166667 aamin = 13.000000 ! kg = 43063 newldg = 14311 Ewald sum = 0.234901547582D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 304) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04400 19.64 8 1 2 11 betar_dot_Psi 0.03800 16.96 12 2 3 8 m_XC_cal_potential 0.03600 16.07 3 3 4 13 m_ES_WF_in_Rspace(1) 0.03100 13.84 42 4 5 26 m_Force_term_drv_of_flmt 0.01700 7.59 1 5 6 16 evolve_WFs_in_subspace 0.01200 5.36 2 6 7 12 energy_eigen_values 0.00900 4.02 4 7 8 22 m_CD_softpart 0.00800 3.57 1 8 9 29 m_ES_wf_extrpl 0.00800 3.57 1 9 10 10 modified_gram_schmidt 0.00300 1.34 4 10 Total cputime of ( 304 )-th iteration 0.22400 / 61.672 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 305 1 27 1 ---- TOTAL ENERGY FOR 305 -TH ITER= -78.604115863256 edel = -0.179480D-04 : SOLVER = SUBMAT + PKOSUGI KI= 29.789713647273 HA= 309.613447959051 XC= -23.741708825503 LO= -646.466574431964 NL= 17.299458206089 EW= 234.901547581798 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 305) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 21.32 6 1 2 17 decide_correction_vector 0.05600 20.59 6 2 3 15 m_ES_Vnonlocal_W 0.04500 16.54 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04300 15.81 54 4 5 20 prepare_Hloc_phi 0.04200 15.44 6 5 6 11 betar_dot_Psi 0.03200 11.76 10 6 7 8 m_XC_cal_potential 0.02500 9.19 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.15 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00800 2.94 6 9 10 22 m_CD_softpart 0.00800 2.94 1 10 Total cputime of ( 305 )-th iteration 0.27200 / 61.944 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 306 1 27 2 ---- TOTAL ENERGY FOR 306 -TH ITER= -78.604115901436 edel = -0.381800D-07 : SOLVER = SUBMAT + PKOSUGI KI= 29.789721771213 HA= 309.613258522002 XC= -23.741711735027 LO= -646.466392384799 NL= 17.299460343377 EW= 234.901547581798 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 307 1 27 3 ---- TOTAL ENERGY FOR 307 -TH ITER= -78.604115911994 edel = -0.105580D-07 : SOLVER = SUBMAT + RMM3 KI= 29.789727642524 HA= 309.613193853217 XC= -23.741713410371 LO= -646.466330063224 NL= 17.299458484061 EW= 234.901547581798 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 307) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04200 25.00 8 1 2 11 betar_dot_Psi 0.03300 19.64 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 16.07 36 3 4 8 m_XC_cal_potential 0.02400 14.29 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.33 2 5 6 22 m_CD_softpart 0.00800 4.76 1 6 7 12 energy_eigen_values 0.00500 2.98 2 7 8 10 modified_gram_schmidt 0.00200 1.19 2 8 9 23 m_CD_hardpart 0.00100 0.60 1 9 Total cputime of ( 307 )-th iteration 0.16800 / 62.383 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 308 1 27 4 ---- TOTAL ENERGY FOR 308 -TH ITER= -78.604115916566 edel = -0.457217D-08 : SOLVER = SUBMAT + RMM3 KI= 29.789733054615 HA= 309.613168094573 XC= -23.741715276250 LO= -646.466307685736 NL= 17.299458314433 EW= 234.901547581798 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 309 1 27 5 ---- TOTAL ENERGY FOR 309 -TH ITER= -78.604115919613 edel = -0.304684D-08 : SOLVER = SUBMAT + RMM3 KI= 29.789733004086 HA= 309.613068724514 XC= -23.741714701656 LO= -646.466203916940 NL= 17.299453388586 EW= 234.901547581798 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 310 1 27 6 ---- TOTAL ENERGY FOR 310 -TH ITER= -78.604115923625 edel = -0.401276D-08 : SOLVER = SUBMAT + RMM3 KI= 29.789723287906 HA= 309.612808842749 XC= -23.741710944947 LO= -646.465933340577 NL= 17.299448649446 EW= 234.901547581798 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 311 1 27 7 ---- TOTAL ENERGY FOR 311 -TH ITER= -78.604115931735 edel = -0.810952D-08 : SOLVER = SUBMAT + RMM3 KI= 29.789696731940 HA= 309.612139450193 XC= -23.741699929041 LO= -646.465234800114 NL= 17.299435033490 EW= 234.901547581798 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 312 1 27 8 ---- TOTAL ENERGY FOR 312 -TH ITER= -78.604115943565 edel = -0.118302D-07 : SOLVER = SUBMAT + RMM3 KI= 29.789650707202 HA= 309.610746761888 XC= -23.741680953766 LO= -646.463789594597 NL= 17.299409553911 EW= 234.901547581798 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 313 1 27 9 ---- TOTAL ENERGY FOR 313 -TH ITER= -78.604115947359 edel = -0.379427D-08 : SOLVER = SUBMAT + RMM3 KI= 29.789613346511 HA= 309.609569972170 XC= -23.741667483265 LO= -646.462571682925 NL= 17.299392318352 EW= 234.901547581798 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 314 1 27 10 ---- TOTAL ENERGY FOR 314 -TH ITER= -78.604115948263 edel = -0.903952D-09 : SOLVER = SUBMAT + RMM3 KI= 29.789607687138 HA= 309.609194512946 XC= -23.741666275385 LO= -646.462189929454 NL= 17.299390474694 EW= 234.901547581798 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.9040D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.113016131344D-02 at the iteration_ionic of 27 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 27 314 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.537511 5.442000 12.008159 -0.001124 0.000000 0.000120 0.001130 !forc 2 11 9.974489 1.814000 35.234991 0.001124 0.000000 -0.000120 0.001130 !forc 3 4 10.699122 1.814000 9.091267 -0.000724 0.000000 0.000522 0.000893 !forc 4 14 3.812878 5.442000 38.151883 0.000724 0.000000 -0.000522 0.000893 !forc 5 12 5.853430 1.814000 36.635985 -0.000468 0.000000 0.000680 0.000826 !forc 6 2 8.658570 5.442000 10.607164 0.000468 0.000000 -0.000680 0.000826 !forc 7 8 7.294025 5.442000 3.585443 -0.000685 0.000000 0.000301 0.000748 !forc 8 18 7.217975 1.814000 43.657707 0.000685 0.000000 -0.000301 0.000748 !forc 9 17 -0.041095 1.814000 43.027699 0.000224 0.000000 0.000618 0.000657 !forc 10 7 0.041095 5.442000 4.215451 -0.000224 0.000000 -0.000618 0.000657 F_ENF = ./nfefn.data , newly opened max. optimal force obtained from the BFGS update : 0.0082883504 ! iteration_ionic = 28 alf = 2.166667 aamin = 13.000000 ! kg = 43063 newldg = 14311 Ewald sum = 0.234802764856D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 314) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 17.37 8 1 2 11 betar_dot_Psi 0.04000 16.95 12 2 3 8 m_XC_cal_potential 0.03700 15.68 3 3 4 13 m_ES_WF_in_Rspace(1) 0.03400 14.41 42 4 5 26 m_Force_term_drv_of_flmt 0.01700 7.20 1 5 6 10 modified_gram_schmidt 0.01600 6.78 4 6 7 16 evolve_WFs_in_subspace 0.01300 5.51 2 7 8 12 energy_eigen_values 0.01000 4.24 4 8 9 22 m_CD_softpart 0.00800 3.39 1 9 10 29 m_ES_wf_extrpl 0.00800 3.39 1 10 Total cputime of ( 314 )-th iteration 0.23600 / 63.627 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 315 1 28 1 ---- TOTAL ENERGY FOR 315 -TH ITER= -78.604135540046 edel = -0.195918D-04 : SOLVER = SUBMAT + PKOSUGI KI= 29.787212538068 HA= 309.507817315094 XC= -23.740672025815 LO= -646.260088332052 NL= 17.298830108470 EW= 234.802764856189 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 315) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 21.48 6 1 2 17 decide_correction_vector 0.05400 20.00 6 2 3 15 m_ES_Vnonlocal_W 0.04700 17.41 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04000 14.81 54 4 5 20 prepare_Hloc_phi 0.04000 14.81 6 5 6 11 betar_dot_Psi 0.03000 11.11 10 6 7 8 m_XC_cal_potential 0.02400 8.89 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.19 2 8 9 22 m_CD_softpart 0.00900 3.33 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.22 6 10 Total cputime of ( 315 )-th iteration 0.27000 / 63.897 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 316 1 28 2 ---- TOTAL ENERGY FOR 316 -TH ITER= -78.604135562108 edel = -0.220612D-07 : SOLVER = SUBMAT + PKOSUGI KI= 29.787219812062 HA= 309.507553996107 XC= -23.740675373897 LO= -646.259836889413 NL= 17.298838036844 EW= 234.802764856189 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 317 1 28 3 ---- TOTAL ENERGY FOR 317 -TH ITER= -78.604135570112 edel = -0.800409D-08 : SOLVER = SUBMAT + RMM3 KI= 29.787222004556 HA= 309.507409091409 XC= -23.740675909946 LO= -646.259692155536 NL= 17.298836543217 EW= 234.802764856189 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 317) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04200 25.15 8 1 2 11 betar_dot_Psi 0.03400 20.36 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 16.17 36 3 4 8 m_XC_cal_potential 0.02500 14.97 2 4 5 16 evolve_WFs_in_subspace 0.01300 7.78 2 5 6 22 m_CD_softpart 0.00800 4.79 1 6 7 12 energy_eigen_values 0.00500 2.99 2 7 8 10 modified_gram_schmidt 0.00200 1.20 2 8 9 23 m_CD_hardpart 0.00100 0.60 1 9 Total cputime of ( 317 )-th iteration 0.16700 / 64.335 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 318 1 28 4 ---- TOTAL ENERGY FOR 318 -TH ITER= -78.604135570568 edel = -0.455742D-09 : SOLVER = SUBMAT + RMM3 KI= 29.787231416753 HA= 309.507436523358 XC= -23.740679517529 LO= -646.259729224654 NL= 17.298840375317 EW= 234.802764856189 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.4557D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.978122904013D-03 at the iteration_ionic of 28 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 28 318 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 7 0.039278 5.442000 4.216158 -0.000312 0.000000 -0.000927 0.000978 !forc 2 17 -0.039278 1.814000 43.026992 0.000312 0.000000 0.000927 0.000978 !forc 3 14 3.819211 5.442000 38.153461 0.000747 0.000000 -0.000610 0.000964 !forc 4 4 10.692789 1.814000 9.089689 -0.000747 0.000000 0.000610 0.000964 !forc 5 1 4.529444 5.442000 12.010061 -0.000921 0.000000 0.000191 0.000941 !forc 6 11 9.982556 1.814000 35.233089 0.000921 0.000000 -0.000191 0.000941 !forc 7 2 8.652958 5.442000 10.610156 0.000416 0.000000 -0.000780 0.000884 !forc 8 12 5.859042 1.814000 36.632993 -0.000416 0.000000 0.000780 0.000884 !forc 9 8 7.289311 5.442000 3.588759 -0.000621 0.000000 -0.000227 0.000661 !forc 10 18 7.222689 1.814000 43.654391 0.000621 0.000000 0.000227 0.000661 STRESS TENSOR KI 0.0039447050 0.0000000000 0.0000023606 0.0000000000 0.0039815480 0.0000000000 0.0000023606 0.0000000000 0.0040493323 STRESS TENSOR G1 -0.0003991922 0.0000000000 -0.0000040115 0.0000000000 -0.0003975284 0.0000000000 -0.0000040115 0.0000000000 -0.0004100824 STRESS TENSOR G2 0.0002823275 0.0000000000 0.0000026833 0.0000000000 0.0002821493 0.0000000000 0.0000026833 0.0000000000 0.0002889882 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0013450154 0.0000000000 0.0000000000 0.0000000000 -0.0013450154 0.0000000000 0.0000000000 0.0000000000 -0.0013450154 STRESS TENSOR XC -0.0014618801 0.0000000000 -0.0000013282 0.0000000000 -0.0014603945 0.0000000000 -0.0000013282 0.0000000000 -0.0014661097 STRESS TENSOR LO -0.1255667363 0.0000000000 0.0006617436 0.0000000000 -0.1275446494 0.0000000000 0.0006617436 0.0000000000 0.1214203084 STRESS TENSOR HA 0.0607266034 0.0000000000 -0.0001676816 0.0000000000 0.0615494923 0.0000000000 -0.0001676816 0.0000000000 -0.0600626567 STRESS TENSOR NL 0.0048724039 0.0000000000 -0.0000484741 0.0000000000 0.0048801684 0.0000000000 -0.0000484741 0.0000000000 0.0048367075 STRESS TENSOR EW 0.0574317663 0.0000000000 -0.0004520651 0.0000000000 0.0585655015 0.0000000000 -0.0004520651 0.0000000000 -0.0687975049 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000531379 0.0000000000 -0.0000054448 0.0000000000 -0.0000283337 0.0000000000 -0.0000054448 0.0000000000 -0.0000199231 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000531379 0.0000000000 -0.0000054448 0.0000000000 -0.0000283337 0.0000000000 -0.0000054448 0.0000000000 -0.0000199231 -------------------------- F_ENF = ./nfefn.data , newly opened F_CNTN = ./continue.data , newly opened !ion cps and pos at the end of this job !ion 1 4.52944430 5.44200000 12.01006091 0.3121172 0.7500000 0.2542180 !ion 2 8.65295833 5.44200000 10.61015644 0.5962623 0.7500000 0.2245861 !ion 3 3.93433531 1.81400000 9.30784242 0.2711091 0.2500000 0.1970199 !ion 4 10.69278917 1.81400000 9.08968921 0.7368240 0.2500000 0.1924023 !ion 5 0.11118622 1.81400000 6.87812534 0.0076617 0.2500000 0.1455899 !ion 6 7.13218754 1.81400000 6.16650889 0.4914683 0.2500000 0.1305270 !ion 7 0.03927754 5.44200000 4.21615820 0.0027066 0.7500000 0.0892438 !ion 8 7.28931131 5.44200000 3.58875853 0.5022954 0.7500000 0.0759636 !ion 9 3.45569967 5.44200000 1.29341658 0.2381270 0.7500000 0.0273779 !ion 10 11.11638854 5.44200000 1.31441838 0.7660135 0.7500000 0.0278224 !ion 11 9.98255570 1.81400000 35.23308889 0.6878828 0.2500000 0.7457820 !ion 12 5.85904167 1.81400000 36.63299337 0.4037377 0.2500000 0.7754139 !ion 13 10.57766469 5.44200000 37.93530739 0.7288909 0.7500000 0.8029801 !ion 14 3.81921083 5.44200000 38.15346059 0.2631760 0.7500000 0.8075977 !ion 15 -0.11118622 5.44200000 40.36502446 -0.0076617 0.7500000 0.8544101 !ion 16 7.37981246 5.44200000 41.07664091 0.5085317 0.7500000 0.8694730 !ion 17 -0.03927754 1.81400000 43.02699161 -0.0027066 0.2500000 0.9107562 !ion 18 7.22268869 1.81400000 43.65439127 0.4977046 0.2500000 0.9240364 !ion 19 11.05630033 1.81400000 45.94973322 0.7618730 0.2500000 0.9726221 !ion 20 3.39561146 1.81400000 45.92873142 0.2339865 0.2500000 0.9721776 tag_diis_history hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05259701 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 -0.006806 0.007345 0.013986 0.058895 0.069787 0.088621 ik = 2 0.017184 0.033033 0.038890 0.085618 0.087053 0.116515 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.11400 3 1 2 15 m_ES_Vnonlocal_W 0.04200 8 2 3 11 betar_dot_Psi 0.03400 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02800 36 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01300 2 6 7 22 m_CD_softpart 0.00900 1 7 8 12 energy_eigen_values 0.00600 2 8 9 10 modified_gram_schmidt 0.00200 2 9 10 23 m_CD_hardpart 0.00100 1 10 11 28 m_Force_term_Elocal_and_Epc 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , already opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.312117 0.750000 0.254218 4.5294 5.4420 12.0101 1 1 1 !** 2 0.596262 0.750000 0.224586 8.6530 5.4420 10.6102 1 1 1 !** 3 0.271109 0.250000 0.197020 3.9343 1.8140 9.3078 1 1 1 !** 4 0.736824 0.250000 0.192402 10.6928 1.8140 9.0897 1 1 1 !** 5 0.007662 0.250000 0.145590 0.1112 1.8140 6.8781 1 1 1 !** 6 0.491468 0.250000 0.130527 7.1322 1.8140 6.1665 1 1 1 !** 7 0.002707 0.750000 0.089244 0.0393 5.4420 4.2162 1 1 1 !** 8 0.502295 0.750000 0.075964 7.2893 5.4420 3.5888 1 1 1 !** 9 0.238127 0.750000 0.027378 3.4557 5.4420 1.2934 1 1 1 !** 10 0.766014 0.750000 0.027822 11.1164 5.4420 1.3144 1 1 1 !** 11 0.687883 0.250000 0.745782 9.9826 1.8140 35.2331 1 1 1 !** 12 0.403738 0.250000 0.775414 5.8590 1.8140 36.6330 1 1 1 !** 13 0.728891 0.750000 0.802980 10.5777 5.4420 37.9353 1 1 1 !** 14 0.263176 0.750000 0.807598 3.8192 5.4420 38.1535 1 1 1 !** 15 -0.007662 0.750000 0.854410 -0.1112 5.4420 40.3650 1 1 1 !** 16 0.508532 0.750000 0.869473 7.3798 5.4420 41.0766 1 1 1 !** 17 -0.002707 0.250000 0.910756 -0.0393 1.8140 43.0270 1 1 1 !** 18 0.497705 0.250000 0.924036 7.2227 1.8140 43.6544 1 1 1 !** 19 0.761873 0.250000 0.972622 11.0563 1.8140 45.9497 1 1 1 !** 20 0.233986 0.250000 0.972178 3.3956 1.8140 45.9287 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.5120000000 0.0000000000 0.0000000000 b_vector 0.0000000000 7.2560000000 0.0000000000 c_vector 0.0000000000 0.0000000000 47.2431498037 -- stress tensor obtained from iteration_unit_cell 1 -- -0.0000531379 0.0000000000 -0.0000054448 0.0000000000 -0.0000283337 0.0000000000 -0.0000054448 0.0000000000 -0.0000199231 -- current cps and pos -- 4.5294442979 5.4420000000 12.0100609090 0.3121171650 0.7500000000 0.2542180392 8.6529583262 5.4420000000 10.6101564369 0.5962622882 0.7500000000 0.2245861354 3.9343353145 1.8140000000 9.3078424169 0.2711091038 0.2500000000 0.1970199374 10.6927891750 1.8140000000 9.0896892101 0.7368239509 0.2500000000 0.1924022689 0.1111862229 1.8140000000 6.8781253423 0.0076616747 0.2500000000 0.1455898976 7.1321875402 1.8140000000 6.1665088888 0.4914682704 0.2500000000 0.1305270481 0.0392775441 5.4420000000 4.2161581979 0.0027065562 0.7500000000 0.0892437997 7.2893113128 5.4420000000 3.5887585315 0.5022954323 0.7500000000 0.0759635745 3.4556996737 5.4420000000 1.2934165800 0.2381270448 0.7500000000 0.0273778651 11.1163885448 5.4420000000 1.3144183798 0.7660135436 0.7500000000 0.0278224120 9.9825557022 1.8140000000 35.2330888948 0.6878828350 0.2500000000 0.7457819608 5.8590416738 1.8140000000 36.6329933669 0.4037377118 0.2500000000 0.7754138646 10.5776646855 5.4420000000 37.9353073868 0.7288908962 0.7500000000 0.8029800626 3.8192108251 5.4420000000 38.1534605936 0.2631760491 0.7500000000 0.8075977311 -0.1111862229 5.4420000000 40.3650244614 -0.0076616747 0.7500000000 0.8544101024 7.3798124599 5.4420000000 41.0766409150 0.5085317296 0.7500000000 0.8694729519 -0.0392775441 1.8140000000 43.0269916058 -0.0027065562 0.2500000000 0.9107562003 7.2226886872 1.8140000000 43.6543912722 0.4977045677 0.2500000000 0.9240364255 11.0563003263 1.8140000000 45.9497332238 0.7618729552 0.2500000000 0.9726221349 3.3956114552 1.8140000000 45.9287314239 0.2339864564 0.2500000000 0.9721775880 -- max. stress : 0.0000531379 -- -- force acting on the unit cell -- a_vector -0.0007711367 0.0000000000 -0.0000790145 b_vector 0.0000000000 -0.0002055893 0.0000000000 c_vector -0.0002572282 0.0000000000 -0.0009412289 -- BFGS force acting on the unit cell -- a_vector -0.0007711367 0.0000000000 -0.0000790145 b_vector 0.0000000000 -0.0002055893 0.0000000000 c_vector -0.0002572282 0.0000000000 -0.0009412289 max: 0.0009412289 -- new lattice -- a_vector 14.5112288633 0.0000000000 -0.0000790145 b_vector 0.0000000000 7.2557944107 0.0000000000 c_vector -0.0002572282 0.0000000000 47.2422085748 -- new cps and pos -- 4.5291382208 5.4418458081 12.0097969698 0.3121171650 0.7500000000 0.2542180392 8.6524407566 5.4418458081 10.6098979365 0.5962622882 0.7500000000 0.2245861354 3.9340755733 1.8139486027 9.3076355545 0.2711091038 0.2500000000 0.1970199374 10.6921714916 1.8139486027 9.0894498957 0.7368239509 0.2500000000 0.1924022689 0.1111428649 1.8139486027 6.8779877035 0.0076616747 0.2500000000 0.1455898976 7.1317749757 1.8139486027 6.1663471998 0.4914682704 0.2500000000 0.1305270481 0.0392525010 5.4418458081 4.2160739852 0.0027065562 0.7500000000 0.0892437997 7.2889044344 5.4418458081 3.5886473438 0.5022954323 0.7500000000 0.0759635745 3.4555090029 5.4418458081 1.2933719956 0.2381270448 0.7500000000 0.0273778651 11.1157906869 5.4418458081 1.3143316664 0.7660135436 0.7500000000 0.0278224120 9.9818334143 1.8139486027 35.2323325905 0.6878828350 0.2500000000 0.7457819608 5.8585308785 1.8139486027 36.6322316237 0.4037377118 0.2500000000 0.7754138646 10.5768960618 5.4418458081 37.9344940058 0.7288908962 0.7500000000 0.8029800626 3.8188001435 5.4418458081 38.1526796645 0.2631760491 0.7500000000 0.8075977311 -0.1114000931 5.4418458081 40.3642208713 -0.0076616747 0.7500000000 0.8544101024 7.3791966594 5.4418458081 41.0757823605 0.5085317296 0.7500000000 0.8694729519 -0.0395097292 1.8139486027 43.0261345896 -0.0027065562 0.2500000000 0.9107562003 7.2220672007 1.8139486027 43.6534822165 0.4977045677 0.2500000000 0.9240364255 11.0554626322 1.8139486027 45.9487575646 0.7618729552 0.2500000000 0.9726221349 3.3951809482 1.8139486027 45.9277978939 0.2339864564 0.2500000000 0.9721775880 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4330 0.0000 0.0000 14.5112 0.0000 -0.0003 0.0000 0.8660 0.0000 0.0000 7.2558 0.0000 0.0000 0.0000 0.1330 -0.0001 0.0000 47.2422 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.51123 a2= 7.25579 a3= 47.24221 a.u. a = 90.00000 b = 90.00062 g = 90.00000 deg. axis angle 18.95350 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4330 0.0000 0.0000 14.5112 0.0000 -0.0003 0.0000 0.8660 0.0000 0.0000 7.2558 0.0000 0.0000 0.0000 0.1330 -0.0001 0.0000 47.2422 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.529138221 5.441845808 12.009796970 0.000000000 2 8.652440757 5.441845808 10.609897937 0.000000000 3 3.934075573 1.813948603 9.307635554 0.000000000 4 10.692171492 1.813948603 9.089449896 0.000000000 5 0.111142865 1.813948603 6.877987704 0.000000000 6 7.131774976 1.813948603 6.166347200 0.000000000 7 0.039252501 5.441845808 4.216073985 0.000000000 8 7.288904434 5.441845808 3.588647344 0.000000000 9 3.455509003 5.441845808 1.293371996 0.000000000 10 11.115790687 5.441845808 1.314331666 0.000000000 11 9.981833414 1.813948603 35.232332590 0.000000000 12 5.858530879 1.813948603 36.632231624 0.000000000 13 10.576896062 5.441845808 37.934494006 0.000000000 14 3.818800143 5.441845808 38.152679665 0.000000000 15 -0.111400093 5.441845808 40.364220871 0.000000000 16 7.379196659 5.441845808 41.075782360 0.000000000 17 -0.039509729 1.813948603 43.026134590 0.000000000 18 7.222067201 1.813948603 43.653482217 0.000000000 19 11.055462632 1.813948603 45.948757565 0.000000000 20 3.395180948 1.813948603 45.927797894 0.000000000 === Symmetrized internal coordinates === 1 0.312117165 0.750000000 0.254218039 2 0.596262288 0.750000000 0.224586135 3 0.271109104 0.250000000 0.197019937 4 0.736823951 0.250000000 0.192402269 5 0.007661675 0.250000000 0.145589898 6 0.491468270 0.250000000 0.130527048 7 0.002706556 0.750000000 0.089243800 8 0.502295432 0.750000000 0.075963575 9 0.238127045 0.750000000 0.027377865 10 0.766013544 0.750000000 0.027822412 11 0.687882835 0.250000000 0.745781961 12 0.403737712 0.250000000 0.775413865 13 0.728890896 0.750000000 0.802980063 14 0.263176049 0.750000000 0.807597731 15 -0.007661675 0.750000000 0.854410102 16 0.508531730 0.750000000 0.869472952 17 -0.002706556 0.250000000 0.910756200 18 0.497704568 0.250000000 0.924036425 19 0.761872955 0.250000000 0.972622135 20 0.233986456 0.250000000 0.972177588 === Lattice parameters === a ,b ,c = 14.51122886 7.25579441 47.24220858 Bohr alpha,beta,gamma = 90.00000000 90.00062395 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 3.6279 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 3.6279 0.0000 -1.0000 0.0000 0.5000 -0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 61 KNXP,KNYP,KNZP = 19 10 61 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 61 --- fft_box_size <> --- WF 40 20 128 CD 40 20 128 !pwBS kg0, kg, kgp = 5379 43063 43063 !pwBS kgp_reduced = 43063 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 43063 !kgp = 43063 !kgp_reduced = 43063 !|| ista_kngp, iend_kngp = 1, 2154, mp_kngp = 2154, kngp = 43063 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 657 n_rGpv = 19 10 61 mmdim = 38 20 122 !pwBS: g_list size = 38 20 122 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 107520 FFT box adjustable dimension = 42 20 128 FFT box real dimension = 40 20 128 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 107520 FFT box adjustable dimension = 42 20 128 FFT box real dimension = 40 20 128 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 107520 FFT box adjustable dimension = 42 20 128 !(init_fft_coef_WF) nl, nm, nn = 40 20 128 !(init_fft_coef_WF) plan_WF(1:2) = 50724992 54850496 !(CDFFT_setup) nl, nm, nn = 40 20 128 !(CDFFT_setup) plan_CD(1:2) = 53700160 52308800 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 0.1082 0.3247 0.0665 0.2500 0.3750 0.5000 0.5000 2 0.1082 0.1082 0.0665 0.2500 0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5390 5390 6552 !# JJT(=sum(iba)) = 10728 MEAN GRV = 3.99947274 !# pwbs kg_gamma = 0 ! iba( 1) = 5338, nbase( 5338, 1) = 6552 ! iba( 2) = 5390, nbase( 5390, 2) = 6062 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2154, mp_kgpm = 2154, kgpm = 43063 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 107520 53760 <> !|| ista_fftph, iend_fftph = 1 2688 <> !|| nfftp = 107520 <> !|| ik = 1 iba( 1) = 5338 <> !|| ik = 2 iba( 2) = 5390 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.001919510204 !PP TOTAL ENERGY CORRECTION FROM PS = -0.1919510204D-02 alf = 2.166667 aamin = 13.000000 ! kg = 43063 newldg = 14311 Ewald sum = 0.234819359307D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 17 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.91700 1 1 2 8 m_XC_cal_potential 0.12700 4 2 3 15 m_ES_Vnonlocal_W 0.04200 8 3 4 11 betar_dot_Psi 0.04100 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03200 42 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 16 evolve_WFs_in_subspace 0.01300 2 8 9 12 energy_eigen_values 0.01100 4 9 10 4 m_PP_local_part 0.01100 1 10 11 22 m_CD_softpart 0.00900 1 11 12 10 modified_gram_schmidt 0.00400 4 12 13 6 m_IS_structure_factor 0.00100 1 13 14 23 m_CD_hardpart 0.00100 1 14 15 1 m_IS_symm_check_of_pos 0.00100 1 15 16 28 m_Force_term_Elocal_and_Epc 0.00100 1 16 17 30 m_CD_wd_chgq 0.00100 1 17 <> ---- iteration(total, unitcell, ionic, elelctronic) = 319 2 1 1 ---- TOTAL ENERGY FOR 319 -TH ITER= -46.517696005339 edel = 0.320864D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.390608260544 HA= 230.004514202629 XC= -21.668478879888 LO= -558.504162595707 NL= 17.440463699918 EW= 234.819359307166 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1914, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 319) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06000 22.30 6 1 2 17 decide_correction_vector 0.05700 21.19 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04500 16.73 54 3 4 15 m_ES_Vnonlocal_W 0.04300 15.99 8 4 5 20 prepare_Hloc_phi 0.03900 14.50 6 5 6 11 betar_dot_Psi 0.03200 11.90 10 6 7 8 m_XC_cal_potential 0.02400 8.92 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.20 2 8 9 22 m_CD_softpart 0.00800 2.97 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.23 6 10 Total cputime of ( 319 )-th iteration 0.26900 / 66.124 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 320 2 1 2 ---- TOTAL ENERGY FOR 320 -TH ITER= -76.105365331070 edel = -0.295877D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.498730113545 HA= 323.659228101995 XC= -24.096128367706 LO= -663.696375832250 NL= 20.710331897782 EW= 234.819359307166 PC= 0.000000000000 EN= -0.000510551602 PHYSICALLY CORRECT ENERGY = -76.105110055269 ### Warning(4202): Number of <> = 127, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 321 2 1 3 ---- TOTAL ENERGY FOR 321 -TH ITER= -77.707060427752 edel = -0.160170D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.420158431360 HA= 327.689793835441 XC= -24.261457520858 LO= -666.965762251215 NL= 19.590847770355 EW= 234.819359307166 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 322 2 1 4 ---- TOTAL ENERGY FOR 322 -TH ITER= -78.163652538236 edel = -0.456592D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.977941508711 HA= 324.607633841571 XC= -24.171166790733 LO= -663.256644003158 NL= 18.859223598207 EW= 234.819359307166 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 323 2 1 5 ---- TOTAL ENERGY FOR 323 -TH ITER= -78.439549739377 edel = -0.275897D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.059847511645 HA= 319.796739557979 XC= -23.847213143625 LO= -656.817275876548 NL= 17.548992904007 EW= 234.819359307166 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 324 2 1 6 ---- TOTAL ENERGY FOR 324 -TH ITER= -78.472675639187 edel = -0.331259D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.073698229681 HA= 319.028665433374 XC= -23.849987385396 LO= -656.071762959081 NL= 17.527351735068 EW= 234.819359307166 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 325 2 1 7 ---- TOTAL ENERGY FOR 325 -TH ITER= -78.518327060904 edel = -0.456514D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.058972470568 HA= 317.282367185282 XC= -23.844970499017 LO= -654.261706701292 NL= 17.427651176389 EW= 234.819359307166 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 326 2 1 8 ---- TOTAL ENERGY FOR 326 -TH ITER= -78.524956430337 edel = -0.662937D-02 : SOLVER = SUBMAT + PKOSUGI KI= 30.051143837971 HA= 316.989153848428 XC= -23.841537628433 LO= -653.958702110392 NL= 17.415626314922 EW= 234.819359307166 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 327 2 1 9 ---- TOTAL ENERGY FOR 327 -TH ITER= -78.526223297305 edel = -0.126687D-02 : SOLVER = SUBMAT + RMM3 KI= 30.033419415143 HA= 316.969418599684 XC= -23.833755536723 LO= -653.937597748149 NL= 17.422932665574 EW= 234.819359307166 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 301, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 327) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04200 25.30 8 1 2 11 betar_dot_Psi 0.03100 18.67 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 17.47 36 3 4 8 m_XC_cal_potential 0.02400 14.46 2 4 5 16 evolve_WFs_in_subspace 0.01300 7.83 2 5 6 22 m_CD_softpart 0.00800 4.82 1 6 7 12 energy_eigen_values 0.00600 3.61 2 7 8 10 modified_gram_schmidt 0.00300 1.81 2 8 9 25 m_CD_mix_pulay 0.00100 0.60 1 9 Total cputime of ( 327 )-th iteration 0.16600 / 68.160 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 328 2 1 10 ---- TOTAL ENERGY FOR 328 -TH ITER= -78.536947638604 edel = -0.107243D-01 : SOLVER = SUBMAT + RMM3 KI= 29.921856876372 HA= 315.704939224303 XC= -23.790675711929 LO= -652.555254573828 NL= 17.362827239312 EW= 234.819359307166 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2080, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 329 2 1 11 ---- TOTAL ENERGY FOR 329 -TH ITER= -78.566129859861 edel = -0.291822D-01 : SOLVER = SUBMAT + RMM3 KI= 29.874841455995 HA= 313.916818613754 XC= -23.774198647864 LO= -650.745335136201 NL= 17.342384547289 EW= 234.819359307166 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3156, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 330 2 1 12 ---- TOTAL ENERGY FOR 330 -TH ITER= -78.590568164933 edel = -0.244383D-01 : SOLVER = SUBMAT + RMM3 KI= 29.856630108870 HA= 312.227411376702 XC= -23.768212931296 LO= -649.058582580383 NL= 17.332826554008 EW= 234.819359307166 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4657, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 330) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 23.98 8 1 2 11 betar_dot_Psi 0.03200 18.71 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 16.37 36 3 4 8 m_XC_cal_potential 0.02400 14.04 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.19 2 5 6 10 modified_gram_schmidt 0.00800 4.68 2 6 7 22 m_CD_softpart 0.00700 4.09 1 7 8 12 energy_eigen_values 0.00600 3.51 2 8 9 23 m_CD_hardpart 0.00100 0.58 1 9 10 25 m_CD_mix_pulay 0.00100 0.58 1 10 Total cputime of ( 330 )-th iteration 0.17100 / 68.662 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 331 2 1 13 ---- TOTAL ENERGY FOR 331 -TH ITER= -78.601265412474 edel = -0.106972D-01 : SOLVER = SUBMAT + RMM3 KI= 29.852367567484 HA= 310.494014824334 XC= -23.765801358169 LO= -647.336266657524 NL= 17.335060904236 EW= 234.819359307166 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4605, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 332 2 1 14 ---- TOTAL ENERGY FOR 332 -TH ITER= -78.595497286160 edel = 0.576813D-02 : SOLVER = SUBMAT + RMM3 KI= 29.832841801068 HA= 308.996600550223 XC= -23.758228348144 LO= -645.804678658018 NL= 17.318608061545 EW= 234.819359307166 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3667, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 333 2 1 15 ---- TOTAL ENERGY FOR 333 -TH ITER= -78.602829156315 edel = -0.733187D-02 : SOLVER = SUBMAT + RMM3 KI= 29.825363767482 HA= 309.362555450923 XC= -23.754755611466 LO= -646.179021603403 NL= 17.323669532983 EW= 234.819359307166 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3600, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 334 2 1 16 ---- TOTAL ENERGY FOR 334 -TH ITER= -78.603756694713 edel = -0.927538D-03 : SOLVER = SUBMAT + RMM3 KI= 29.800495347651 HA= 309.311478752728 XC= -23.745319906287 LO= -646.094747031791 NL= 17.304976835820 EW= 234.819359307166 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1252, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 335 2 1 17 ---- TOTAL ENERGY FOR 335 -TH ITER= -78.603988823905 edel = -0.232129D-03 : SOLVER = SUBMAT + RMM3 KI= 29.800756797020 HA= 309.743421244858 XC= -23.745731558340 LO= -646.526942036643 NL= 17.305147422035 EW= 234.819359307166 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 336 2 1 18 ---- TOTAL ENERGY FOR 336 -TH ITER= -78.603780368118 edel = 0.208456D-03 : SOLVER = SUBMAT + RMM3 KI= 29.788455190743 HA= 309.866783670214 XC= -23.741189755804 LO= -646.634724378973 NL= 17.297535598536 EW= 234.819359307166 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 337 2 1 19 ---- TOTAL ENERGY FOR 337 -TH ITER= -78.603913583217 edel = -0.133215D-03 : SOLVER = SUBMAT + RMM3 KI= 29.790592930655 HA= 309.819715737483 XC= -23.742138997084 LO= -646.592085184264 NL= 17.300642622827 EW= 234.819359307166 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 338 2 1 20 ---- TOTAL ENERGY FOR 338 -TH ITER= -78.604032249158 edel = -0.118666D-03 : SOLVER = SUBMAT + RMM3 KI= 29.789703155837 HA= 309.726722347603 XC= -23.741767323187 LO= -646.497687467319 NL= 17.299637730743 EW= 234.819359307166 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 339 2 1 21 ---- TOTAL ENERGY FOR 339 -TH ITER= -78.604129341725 edel = -0.970926D-04 : SOLVER = SUBMAT + RMM3 KI= 29.790248626932 HA= 309.631939406461 XC= -23.741925072808 LO= -646.403756803589 NL= 17.300005194113 EW= 234.819359307166 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 340 2 1 22 ---- TOTAL ENERGY FOR 340 -TH ITER= -78.604152640818 edel = -0.232991D-04 : SOLVER = SUBMAT + RMM3 KI= 29.789435735666 HA= 309.552150482158 XC= -23.741572070373 LO= -646.322956037793 NL= 17.299429942359 EW= 234.819359307166 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 341 2 1 23 ---- TOTAL ENERGY FOR 341 -TH ITER= -78.604154472951 edel = -0.183213D-05 : SOLVER = SUBMAT + RMM3 KI= 29.789194608734 HA= 309.538583325882 XC= -23.741488498303 LO= -646.309130675700 NL= 17.299327459270 EW= 234.819359307166 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 342 2 1 24 ---- TOTAL ENERGY FOR 342 -TH ITER= -78.604154925066 edel = -0.452114D-06 : SOLVER = SUBMAT + RMM3 KI= 29.788689485917 HA= 309.521778628223 XC= -23.741285619013 LO= -646.291769260221 NL= 17.299072532863 EW= 234.819359307166 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 343 2 1 25 ---- TOTAL ENERGY FOR 343 -TH ITER= -78.604155489939 edel = -0.564873D-06 : SOLVER = SUBMAT + RMM3 KI= 29.788636689529 HA= 309.522962856483 XC= -23.741263258505 LO= -646.292996139742 NL= 17.299145055131 EW= 234.819359307166 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 344 2 1 26 ---- TOTAL ENERGY FOR 344 -TH ITER= -78.604155616892 edel = -0.126953D-06 : SOLVER = SUBMAT + RMM3 KI= 29.788521478050 HA= 309.523829492269 XC= -23.741215287132 LO= -646.293757784297 NL= 17.299107177054 EW= 234.819359307166 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 345 2 1 27 ---- TOTAL ENERGY FOR 345 -TH ITER= -78.604155764575 edel = -0.147683D-06 : SOLVER = SUBMAT + RMM3 KI= 29.788608008688 HA= 309.524911163130 XC= -23.741247109756 LO= -646.294924990731 NL= 17.299137856928 EW= 234.819359307166 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 346 2 1 28 ---- TOTAL ENERGY FOR 346 -TH ITER= -78.604155847096 edel = -0.825217D-07 : SOLVER = SUBMAT + RMM3 KI= 29.788669448313 HA= 309.530371268202 XC= -23.741270042103 LO= -646.300457370234 NL= 17.299171541560 EW= 234.819359307166 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 347 2 1 29 ---- TOTAL ENERGY FOR 347 -TH ITER= -78.604155870032 edel = -0.229354D-07 : SOLVER = SUBMAT + RMM3 KI= 29.788628813433 HA= 309.529764606087 XC= -23.741253196072 LO= -646.299812767646 NL= 17.299157367000 EW= 234.819359307166 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 348 2 1 30 ---- TOTAL ENERGY FOR 348 -TH ITER= -78.604155875109 edel = -0.507704D-08 : SOLVER = SUBMAT + RMM3 KI= 29.788629264093 HA= 309.531163573519 XC= -23.741252334906 LO= -646.301212573807 NL= 17.299156888826 EW= 234.819359307166 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 349 2 1 31 ---- TOTAL ENERGY FOR 349 -TH ITER= -78.604155890519 edel = -0.154105D-07 : SOLVER = SUBMAT + RMM3 KI= 29.788642923107 HA= 309.530865973660 XC= -23.741257640708 LO= -646.300927537011 NL= 17.299161083267 EW= 234.819359307166 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 350 2 1 32 ---- TOTAL ENERGY FOR 350 -TH ITER= -78.604155897057 edel = -0.653803D-08 : SOLVER = SUBMAT + RMM3 KI= 29.788631976547 HA= 309.530138141217 XC= -23.741253168526 LO= -646.300186423758 NL= 17.299154270298 EW= 234.819359307166 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 351 2 1 33 ---- TOTAL ENERGY FOR 351 -TH ITER= -78.604155900681 edel = -0.362385D-08 : SOLVER = SUBMAT + RMM3 KI= 29.788631632783 HA= 309.529924389174 XC= -23.741252928786 LO= -646.299971481694 NL= 17.299153180675 EW= 234.819359307166 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 352 2 1 34 ---- TOTAL ENERGY FOR 352 -TH ITER= -78.604155902160 edel = -0.147837D-08 : SOLVER = SUBMAT + RMM3 KI= 29.788628728474 HA= 309.529813601565 XC= -23.741251728630 LO= -646.299858588300 NL= 17.299152777566 EW= 234.819359307166 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1478D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.971911776228D-03 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 352 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 7 0.039253 5.441846 4.216074 -0.000310 0.000000 -0.000921 0.000972 !forc 2 17 -0.039510 1.813949 43.026135 0.000310 0.000000 0.000921 0.000972 !forc 3 14 3.818800 5.441846 38.152680 0.000738 0.000000 -0.000614 0.000960 !forc 4 4 10.692171 1.813949 9.089450 -0.000738 0.000000 0.000614 0.000960 !forc 5 1 4.529138 5.441846 12.009797 -0.000934 0.000000 0.000204 0.000956 !forc 6 11 9.981833 1.813949 35.232333 0.000934 0.000000 -0.000204 0.000956 !forc 7 2 8.652441 5.441846 10.609898 0.000421 0.000000 -0.000772 0.000879 !forc 8 12 5.858531 1.813949 36.632232 -0.000421 0.000000 0.000772 0.000879 !forc 9 8 7.288904 5.441846 3.588647 -0.000620 0.000000 -0.000224 0.000659 !forc 10 18 7.222067 1.813949 43.653482 0.000620 0.000000 0.000224 0.000659 STRESS TENSOR KI 0.0039453256 0.0000000000 0.0000023677 0.0000000000 0.0039821272 0.0000000000 0.0000023677 0.0000000000 0.0040499086 STRESS TENSOR G1 -0.0003992257 0.0000000000 -0.0000040117 0.0000000000 -0.0003975620 0.0000000000 -0.0000040117 0.0000000000 -0.0004101157 STRESS TENSOR G2 0.0002823511 0.0000000000 0.0000026834 0.0000000000 0.0002821732 0.0000000000 0.0000026834 0.0000000000 0.0002890112 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0013452090 0.0000000000 0.0000000000 0.0000000000 -0.0013452090 0.0000000000 0.0000000000 0.0000000000 -0.0013452090 STRESS TENSOR XC -0.0014620836 0.0000000000 -0.0000013284 0.0000000000 -0.0014605978 0.0000000000 -0.0000013284 0.0000000000 -0.0014663135 STRESS TENSOR LO -0.1255880231 0.0000000000 0.0006631200 0.0000000000 -0.1275657852 0.0000000000 0.0006631200 0.0000000000 0.1214375133 STRESS TENSOR HA 0.0607373693 0.0000000000 -0.0001683405 0.0000000000 0.0615602514 0.0000000000 -0.0001683405 0.0000000000 -0.0600697517 STRESS TENSOR NL 0.0048730641 0.0000000000 -0.0000484783 0.0000000000 0.0048807916 0.0000000000 -0.0000484783 0.0000000000 0.0048373296 STRESS TENSOR EW 0.0574413994 0.0000000000 -0.0004527844 0.0000000000 0.0585749955 0.0000000000 -0.0004527844 0.0000000000 -0.0688085098 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000529483 0.0000000000 -0.0000054438 0.0000000000 -0.0000282173 0.0000000000 -0.0000054438 0.0000000000 -0.0000198235 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000529483 0.0000000000 -0.0000054438 0.0000000000 -0.0000282173 0.0000000000 -0.0000054438 0.0000000000 -0.0000198235 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.52913822 5.44184581 12.00979697 0.3121172 0.7500000 0.2542180 !ion 2 8.65244076 5.44184581 10.60989794 0.5962623 0.7500000 0.2245861 !ion 3 3.93407557 1.81394860 9.30763555 0.2711091 0.2500000 0.1970199 !ion 4 10.69217149 1.81394860 9.08944990 0.7368240 0.2500000 0.1924023 !ion 5 0.11114286 1.81394860 6.87798770 0.0076617 0.2500000 0.1455899 !ion 6 7.13177498 1.81394860 6.16634720 0.4914683 0.2500000 0.1305270 !ion 7 0.03925250 5.44184581 4.21607399 0.0027066 0.7500000 0.0892438 !ion 8 7.28890443 5.44184581 3.58864734 0.5022954 0.7500000 0.0759636 !ion 9 3.45550900 5.44184581 1.29337200 0.2381270 0.7500000 0.0273779 !ion 10 11.11579069 5.44184581 1.31433167 0.7660135 0.7500000 0.0278224 !ion 11 9.98183341 1.81394860 35.23233259 0.6878828 0.2500000 0.7457820 !ion 12 5.85853088 1.81394860 36.63223162 0.4037377 0.2500000 0.7754139 !ion 13 10.57689606 5.44184581 37.93449401 0.7288909 0.7500000 0.8029801 !ion 14 3.81880014 5.44184581 38.15267966 0.2631760 0.7500000 0.8075977 !ion 15 -0.11140009 5.44184581 40.36422087 -0.0076617 0.7500000 0.8544101 !ion 16 7.37919666 5.44184581 41.07578236 0.5085317 0.7500000 0.8694730 !ion 17 -0.03950973 1.81394860 43.02613459 -0.0027066 0.2500000 0.9107562 !ion 18 7.22206720 1.81394860 43.65348222 0.4977046 0.2500000 0.9240364 !ion 19 11.05546263 1.81394860 45.94875756 0.7618730 0.2500000 0.9726221 !ion 20 3.39518095 1.81394860 45.92779789 0.2339865 0.2500000 0.9721776 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.04293556 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 -0.006847 0.007309 0.013949 0.058861 0.069756 0.088581 ik = 2 0.017146 0.032999 0.038856 0.085589 0.087026 0.116517 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07800 3 1 2 15 m_ES_Vnonlocal_W 0.04200 8 2 3 11 betar_dot_Psi 0.03300 10 3 4 13 m_ES_WF_in_Rspace(1) 0.03000 36 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01200 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00500 2 8 9 10 modified_gram_schmidt 0.00300 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 23 m_CD_hardpart 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.312117 0.750000 0.254218 4.5291 5.4418 12.0098 1 1 1 !** 2 0.596262 0.750000 0.224586 8.6524 5.4418 10.6099 1 1 1 !** 3 0.271109 0.250000 0.197020 3.9341 1.8139 9.3076 1 1 1 !** 4 0.736824 0.250000 0.192402 10.6922 1.8139 9.0894 1 1 1 !** 5 0.007662 0.250000 0.145590 0.1111 1.8139 6.8780 1 1 1 !** 6 0.491468 0.250000 0.130527 7.1318 1.8139 6.1663 1 1 1 !** 7 0.002707 0.750000 0.089244 0.0393 5.4418 4.2161 1 1 1 !** 8 0.502295 0.750000 0.075964 7.2889 5.4418 3.5886 1 1 1 !** 9 0.238127 0.750000 0.027378 3.4555 5.4418 1.2934 1 1 1 !** 10 0.766014 0.750000 0.027822 11.1158 5.4418 1.3143 1 1 1 !** 11 0.687883 0.250000 0.745782 9.9818 1.8139 35.2323 1 1 1 !** 12 0.403738 0.250000 0.775414 5.8585 1.8139 36.6322 1 1 1 !** 13 0.728891 0.750000 0.802980 10.5769 5.4418 37.9345 1 1 1 !** 14 0.263176 0.750000 0.807598 3.8188 5.4418 38.1527 1 1 1 !** 15 -0.007662 0.750000 0.854410 -0.1114 5.4418 40.3642 1 1 1 !** 16 0.508532 0.750000 0.869473 7.3792 5.4418 41.0758 1 1 1 !** 17 -0.002707 0.250000 0.910756 -0.0395 1.8139 43.0261 1 1 1 !** 18 0.497705 0.250000 0.924036 7.2221 1.8139 43.6535 1 1 1 !** 19 0.761873 0.250000 0.972622 11.0555 1.8139 45.9488 1 1 1 !** 20 0.233986 0.250000 0.972178 3.3952 1.8139 45.9278 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.5112288633 0.0000000000 -0.0000790145 b_vector 0.0000000000 7.2557944107 0.0000000000 c_vector -0.0002572282 0.0000000000 47.2422085748 -- stress tensor obtained from iteration_unit_cell 2 -- -0.0000529483 0.0000000000 -0.0000054438 0.0000000000 -0.0000282173 0.0000000000 -0.0000054438 0.0000000000 -0.0000198235 -- current cps and pos -- 4.5291382208 5.4418458081 12.0097969698 0.3121171650 0.7500000000 0.2542180392 8.6524407566 5.4418458081 10.6098979365 0.5962622882 0.7500000000 0.2245861354 3.9340755733 1.8139486027 9.3076355545 0.2711091038 0.2500000000 0.1970199374 10.6921714916 1.8139486027 9.0894498957 0.7368239509 0.2500000000 0.1924022689 0.1111428649 1.8139486027 6.8779877035 0.0076616747 0.2500000000 0.1455898976 7.1317749757 1.8139486027 6.1663471998 0.4914682704 0.2500000000 0.1305270481 0.0392525010 5.4418458081 4.2160739852 0.0027065562 0.7500000000 0.0892437997 7.2889044344 5.4418458081 3.5886473438 0.5022954323 0.7500000000 0.0759635745 3.4555090029 5.4418458081 1.2933719956 0.2381270448 0.7500000000 0.0273778651 11.1157906869 5.4418458081 1.3143316664 0.7660135436 0.7500000000 0.0278224120 9.9818334143 1.8139486027 35.2323325905 0.6878828350 0.2500000000 0.7457819608 5.8585308785 1.8139486027 36.6322316237 0.4037377118 0.2500000000 0.7754138646 10.5768960618 5.4418458081 37.9344940058 0.7288908962 0.7500000000 0.8029800626 3.8188001435 5.4418458081 38.1526796645 0.2631760491 0.7500000000 0.8075977311 -0.1114000931 5.4418458081 40.3642208713 -0.0076616747 0.7500000000 0.8544101024 7.3791966594 5.4418458081 41.0757823605 0.5085317296 0.7500000000 0.8694729519 -0.0395097292 1.8139486027 43.0261345896 -0.0027065562 0.2500000000 0.9107562003 7.2220672007 1.8139486027 43.6534822165 0.4977045677 0.2500000000 0.9240364255 11.0554626322 1.8139486027 45.9487575646 0.7618729552 0.2500000000 0.9726221349 3.3951809482 1.8139486027 45.9277978939 0.2339864564 0.2500000000 0.9721775880 -- max. stress : 0.0000529483 -- -- force acting on the unit cell -- a_vector -0.0007683438 0.0000000000 -0.0000789950 b_vector 0.0000000000 -0.0002047392 0.0000000000 c_vector -0.0002571647 0.0000000000 -0.0009365032 -- BFGS force acting on the unit cell -- a_vector -0.0768343643 -0.0000000000 -0.0078994944 b_vector 0.0000000000 -0.0204739233 -0.0000000000 c_vector -0.0257164434 0.0000000000 -0.0936503412 max: 0.0936503412 the estimated force acting on the cell seems to be very large; update will be done by the steepest-descent method -- new lattice -- a_vector 14.5104605195 0.0000000000 -0.0001580096 b_vector 0.0000000000 7.2555896715 0.0000000000 c_vector -0.0005143929 0.0000000000 47.2412720716 -- new cps and pos -- 4.5288330316 5.4416922536 12.0095342381 0.3121171650 0.7500000000 0.2542180392 8.6519248665 5.4416922536 10.6096405091 0.5962622882 0.7500000000 0.2245861354 3.9338166017 1.8138974179 9.3074296284 0.2711091038 0.2500000000 0.1970199374 10.6915558785 1.8138974179 9.0892115050 0.7368239509 0.2500000000 0.1924022689 0.1110995375 1.8138974179 6.8778507529 0.0076616747 0.2500000000 0.1455898976 7.1313637921 1.8138974179 6.1661861373 0.4914682704 0.2500000000 0.1305270481 0.0392274710 5.4416922536 4.2159901943 0.0027065562 0.7500000000 0.0892437997 7.2884989637 5.4416922536 3.5885365248 0.5022954323 0.7500000000 0.0759635745 3.4553189988 5.4416922536 1.2933275453 0.2381270448 0.7500000000 0.0273778651 11.1151949703 5.4416922536 1.3142450993 0.7660135436 0.7500000000 0.0278224120 9.9811130950 1.8138974179 35.2315798239 0.6878828350 0.2500000000 0.7457819608 5.8580212601 1.8138974179 36.6314735529 0.4037377118 0.2500000000 0.7754138646 10.5761295249 5.4416922536 37.9336844336 0.7288908962 0.7500000000 0.8029800626 3.8183902481 5.4416922536 38.1519025571 0.2631760491 0.7500000000 0.8075977311 -0.1116139304 5.4416922536 40.3634213187 -0.0076616747 0.7500000000 0.8544101024 7.3785823344 5.4416922536 41.0749279248 0.5085317296 0.7500000000 0.8694729519 -0.0397418640 1.8138974179 43.0252818773 -0.0027065562 0.2500000000 0.9107562003 7.2214471629 1.8138974179 43.6525775372 0.4977045677 0.2500000000 0.9240364255 11.0546271278 1.8138974179 45.9477865167 0.7618729552 0.2500000000 0.9726221349 3.3947511563 1.8138974179 45.9268689627 0.2339864564 0.2500000000 0.9721775880 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4330 0.0000 0.0000 14.5105 0.0000 -0.0005 0.0000 0.8660 0.0000 0.0000 7.2556 0.0000 0.0000 0.0000 0.1330 -0.0002 0.0000 47.2413 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.51046 a2= 7.25559 a3= 47.24127 a.u. a = 90.00000 b = 90.00125 g = 90.00000 deg. axis angle 18.95279 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4330 0.0000 0.0000 14.5105 0.0000 -0.0005 0.0000 0.8660 0.0000 0.0000 7.2556 0.0000 0.0000 0.0000 0.1330 -0.0002 0.0000 47.2413 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.528833032 5.441692254 12.009534238 0.000000000 2 8.651924867 5.441692254 10.609640509 0.000000000 3 3.933816602 1.813897418 9.307429628 0.000000000 4 10.691555878 1.813897418 9.089211505 0.000000000 5 0.111099538 1.813897418 6.877850753 0.000000000 6 7.131363792 1.813897418 6.166186137 0.000000000 7 0.039227471 5.441692254 4.215990194 0.000000000 8 7.288498964 5.441692254 3.588536525 0.000000000 9 3.455318999 5.441692254 1.293327545 0.000000000 10 11.115194970 5.441692254 1.314245099 0.000000000 11 9.981113095 1.813897418 35.231579824 0.000000000 12 5.858021260 1.813897418 36.631473553 0.000000000 13 10.576129525 5.441692254 37.933684434 0.000000000 14 3.818390248 5.441692254 38.151902557 0.000000000 15 -0.111613930 5.441692254 40.363421319 0.000000000 16 7.378582334 5.441692254 41.074927925 0.000000000 17 -0.039741864 1.813897418 43.025281877 0.000000000 18 7.221447163 1.813897418 43.652577537 0.000000000 19 11.054627128 1.813897418 45.947786517 0.000000000 20 3.394751156 1.813897418 45.926868963 0.000000000 === Symmetrized internal coordinates === 1 0.312117165 0.750000000 0.254218039 2 0.596262288 0.750000000 0.224586135 3 0.271109104 0.250000000 0.197019937 4 0.736823951 0.250000000 0.192402269 5 0.007661675 0.250000000 0.145589898 6 0.491468270 0.250000000 0.130527048 7 0.002706556 0.750000000 0.089243800 8 0.502295432 0.750000000 0.075963575 9 0.238127045 0.750000000 0.027377865 10 0.766013544 0.750000000 0.027822412 11 0.687882835 0.250000000 0.745781961 12 0.403737712 0.250000000 0.775413865 13 0.728890896 0.750000000 0.802980063 14 0.263176049 0.750000000 0.807597731 15 -0.007661675 0.750000000 0.854410102 16 0.508531730 0.750000000 0.869472952 17 -0.002706556 0.250000000 0.910756200 18 0.497704568 0.250000000 0.924036425 19 0.761872955 0.250000000 0.972622135 20 0.233986456 0.250000000 0.972177588 === Lattice parameters === a ,b ,c = 14.51046052 7.25558967 47.24127207 Bohr alpha,beta,gamma = 90.00000000 90.00124779 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 3.6278 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 3.6278 0.0000 -1.0000 0.0000 0.5000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 61 KNXP,KNYP,KNZP = 19 10 61 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 61 --- fft_box_size <> --- WF 40 20 128 CD 40 20 128 !pwBS kg0, kg, kgp = 5379 43063 43063 !pwBS kgp_reduced = 43063 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 43063 !kgp = 43063 !kgp_reduced = 43063 !|| ista_kngp, iend_kngp = 1, 2154, mp_kngp = 2154, kngp = 43063 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 657 n_rGpv = 19 10 61 mmdim = 38 20 122 !pwBS: g_list size = 38 20 122 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 107520 FFT box adjustable dimension = 42 20 128 FFT box real dimension = 40 20 128 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 107520 FFT box adjustable dimension = 42 20 128 FFT box real dimension = 40 20 128 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 107520 FFT box adjustable dimension = 42 20 128 !(init_fft_coef_WF) nl, nm, nn = 40 20 128 !(init_fft_coef_WF) plan_WF(1:2) = 52268800 55489280 !(CDFFT_setup) nl, nm, nn = 40 20 128 !(CDFFT_setup) plan_CD(1:2) = 55489472 53723520 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 0.1083 0.3247 0.0665 0.2500 0.3750 0.5000 0.5000 2 0.1083 0.1082 0.0665 0.2500 0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5390 5390 6552 !# JJT(=sum(iba)) = 10728 MEAN GRV = 3.99966058 !# pwbs kg_gamma = 0 ! iba( 1) = 5338, nbase( 5338, 1) = 6552 ! iba( 2) = 5390, nbase( 5390, 2) = 6062 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2154, mp_kgpm = 2154, kgpm = 43063 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 107520 53760 <> !|| ista_fftph, iend_fftph = 1 2688 <> !|| nfftp = 107520 <> !|| ik = 1 iba( 1) = 5338 <> !|| ik = 2 iba( 2) = 5390 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.001919704067 !PP TOTAL ENERGY CORRECTION FROM PS = -0.1919704067D-02 alf = 2.166667 aamin = 13.000000 ! kg = 43063 newldg = 14311 Ewald sum = 0.234835900842D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.91500 1 1 2 8 m_XC_cal_potential 0.09100 4 2 3 15 m_ES_Vnonlocal_W 0.04200 8 3 4 11 betar_dot_Psi 0.03900 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03600 42 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 16 evolve_WFs_in_subspace 0.01200 2 8 9 4 m_PP_local_part 0.01100 1 9 10 12 energy_eigen_values 0.01100 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00500 4 12 13 25 m_CD_mix_pulay 0.00100 1 13 14 23 m_CD_hardpart 0.00100 1 14 15 30 m_CD_wd_chgq 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 353 3 1 1 ---- TOTAL ENERGY FOR 353 -TH ITER= -46.506618676512 edel = 0.320975D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.361650576778 HA= 229.865643528597 XC= -21.666054345480 LO= -558.337692273924 NL= 17.433932995499 EW= 234.835900842017 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1923, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 353) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06700 23.84 6 1 2 17 decide_correction_vector 0.06100 21.71 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04600 16.37 54 3 4 15 m_ES_Vnonlocal_W 0.04300 15.30 8 4 5 20 prepare_Hloc_phi 0.04100 14.59 6 5 6 11 betar_dot_Psi 0.03300 11.74 10 6 7 8 m_XC_cal_potential 0.02500 8.90 2 7 8 16 evolve_WFs_in_subspace 0.01300 4.63 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.27 6 9 10 22 m_CD_softpart 0.00800 2.85 1 10 Total cputime of ( 353 )-th iteration 0.28100 / 73.724 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 354 3 1 2 ---- TOTAL ENERGY FOR 354 -TH ITER= -76.101113699435 edel = -0.295945D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.500298894592 HA= 323.730222185603 XC= -24.095601124427 LO= -663.791789350246 NL= 20.720396046033 EW= 234.835900842017 PC= 0.000000000000 EN= -0.000541193008 PHYSICALLY CORRECT ENERGY = -76.100843102931 ### Warning(4202): Number of <> = 145, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 354) >> no id subroutine name time(sec) r(%) count no(2) 1 17 decide_correction_vector 0.05900 21.93 6 1 2 21 evolve_WFs_in_subspace 0.05900 21.93 6 2 3 15 m_ES_Vnonlocal_W 0.04400 16.36 8 3 4 20 prepare_Hloc_phi 0.04100 15.24 6 4 5 13 m_ES_WF_in_Rspace(1) 0.04000 14.87 54 5 6 11 betar_dot_Psi 0.03300 12.27 10 6 7 8 m_XC_cal_potential 0.02400 8.92 2 7 8 16 evolve_WFs_in_subspace 0.01300 4.83 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00900 3.35 6 9 10 22 m_CD_softpart 0.00800 2.97 1 10 Total cputime of ( 354 )-th iteration 0.26900 / 73.993 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 355 3 1 3 ---- TOTAL ENERGY FOR 355 -TH ITER= -77.700744562895 edel = -0.159963D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.421188308770 HA= 327.784061171037 XC= -24.260666233869 LO= -667.070948202507 NL= 19.589719551657 EW= 234.835900842017 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 356 3 1 4 ---- TOTAL ENERGY FOR 356 -TH ITER= -78.161805084123 edel = -0.461061D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.979473936601 HA= 324.648944674476 XC= -24.171253161231 LO= -663.314110907838 NL= 18.859239531852 EW= 234.835900842017 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 357 3 1 5 ---- TOTAL ENERGY FOR 357 -TH ITER= -78.439892506155 edel = -0.278087D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.060326351215 HA= 319.794147447285 XC= -23.847347112797 LO= -656.831233511288 NL= 17.548313477412 EW= 234.835900842017 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 358 3 1 6 ---- TOTAL ENERGY FOR 358 -TH ITER= -78.473237037289 edel = -0.333445D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.074377921364 HA= 319.024049085460 XC= -23.850276616656 LO= -656.084277675796 NL= 17.526989406322 EW= 234.835900842017 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 359 3 1 7 ---- TOTAL ENERGY FOR 359 -TH ITER= -78.517680592821 edel = -0.444436D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.060499635692 HA= 317.330307577454 XC= -23.845540357624 LO= -654.326639738550 NL= 17.427791448190 EW= 234.835900842017 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 360 3 1 8 ---- TOTAL ENERGY FOR 360 -TH ITER= -78.524164538069 edel = -0.648395D-02 : SOLVER = SUBMAT + PKOSUGI KI= 30.053102343951 HA= 317.045262688119 XC= -23.842264523426 LO= -654.032326766772 NL= 17.416160878043 EW= 234.835900842017 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 361 3 1 9 ---- TOTAL ENERGY FOR 361 -TH ITER= -78.525096660612 edel = -0.932123D-03 : SOLVER = SUBMAT + RMM3 KI= 30.037207173262 HA= 317.042869592597 XC= -23.835195041748 LO= -654.029787686182 NL= 17.423908459442 EW= 234.835900842017 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 246, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 361) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04200 25.45 8 1 2 11 betar_dot_Psi 0.03100 18.79 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 16.97 36 3 4 8 m_XC_cal_potential 0.02400 14.55 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.48 2 5 6 22 m_CD_softpart 0.00800 4.85 1 6 7 12 energy_eigen_values 0.00500 3.03 2 7 8 10 modified_gram_schmidt 0.00300 1.82 2 8 9 25 m_CD_mix_pulay 0.00100 0.61 1 9 Total cputime of ( 361 )-th iteration 0.16500 / 75.766 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 362 3 1 10 ---- TOTAL ENERGY FOR 362 -TH ITER= -78.533533982911 edel = -0.843732D-02 : SOLVER = SUBMAT + RMM3 KI= 29.924960463860 HA= 315.858362299943 XC= -23.791768462290 LO= -652.725101277037 NL= 17.364112150596 EW= 234.835900842017 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2042, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 363 3 1 11 ---- TOTAL ENERGY FOR 363 -TH ITER= -78.562205973473 edel = -0.286720D-01 : SOLVER = SUBMAT + RMM3 KI= 29.877605739669 HA= 314.116599433187 XC= -23.775150255369 LO= -650.961131257583 NL= 17.343969524605 EW= 234.835900842017 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3071, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 364 3 1 12 ---- TOTAL ENERGY FOR 364 -TH ITER= -78.587865159982 edel = -0.256592D-01 : SOLVER = SUBMAT + RMM3 KI= 29.859438338314 HA= 312.474354159008 XC= -23.769240601151 LO= -649.322498735982 NL= 17.334180837812 EW= 234.835900842017 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4407, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 365 3 1 13 ---- TOTAL ENERGY FOR 365 -TH ITER= -78.600988562466 edel = -0.131234D-01 : SOLVER = SUBMAT + RMM3 KI= 29.854501839816 HA= 310.728230492301 XC= -23.766781511522 LO= -647.587748633928 NL= 17.334908408850 EW= 234.835900842017 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4621, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 366 3 1 14 ---- TOTAL ENERGY FOR 366 -TH ITER= -78.595335388493 edel = 0.565317D-02 : SOLVER = SUBMAT + RMM3 KI= 29.836929231166 HA= 309.099120820642 XC= -23.759702609682 LO= -645.928364455371 NL= 17.320780782736 EW= 234.835900842017 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3722, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 367 3 1 15 ---- TOTAL ENERGY FOR 367 -TH ITER= -78.602947841979 edel = -0.761245D-02 : SOLVER = SUBMAT + RMM3 KI= 29.824526248827 HA= 309.335750407603 XC= -23.754441424009 LO= -646.167652234122 NL= 17.322968317706 EW= 234.835900842017 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3625, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 368 3 1 16 ---- TOTAL ENERGY FOR 368 -TH ITER= -78.603653548956 edel = -0.705707D-03 : SOLVER = SUBMAT + RMM3 KI= 29.800601576772 HA= 309.228742049427 XC= -23.745432958074 LO= -646.028162460651 NL= 17.304697401553 EW= 234.835900842017 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1407, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 369 3 1 17 ---- TOTAL ENERGY FOR 369 -TH ITER= -78.603987906724 edel = -0.334358D-03 : SOLVER = SUBMAT + RMM3 KI= 29.801989740287 HA= 309.656630290624 XC= -23.746238553737 LO= -646.457601920777 NL= 17.305331694861 EW= 234.835900842017 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 370 3 1 18 ---- TOTAL ENERGY FOR 370 -TH ITER= -78.603926039811 edel = 0.618669D-04 : SOLVER = SUBMAT + RMM3 KI= 29.789524322688 HA= 309.812435888221 XC= -23.741640732312 LO= -646.597905191258 NL= 17.297758830832 EW= 234.835900842017 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 371 3 1 19 ---- TOTAL ENERGY FOR 371 -TH ITER= -78.604033045400 edel = -0.107006D-03 : SOLVER = SUBMAT + RMM3 KI= 29.791834798536 HA= 309.778493209741 XC= -23.742664798018 LO= -646.568297568238 NL= 17.300700470561 EW= 234.835900842017 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 372 3 1 20 ---- TOTAL ENERGY FOR 372 -TH ITER= -78.604071721679 edel = -0.386763D-04 : SOLVER = SUBMAT + RMM3 KI= 29.790507430412 HA= 309.715428178562 XC= -23.742118303069 LO= -646.503498221186 NL= 17.299708351586 EW= 234.835900842017 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 373 3 1 21 ---- TOTAL ENERGY FOR 373 -TH ITER= -78.604141134175 edel = -0.694125D-04 : SOLVER = SUBMAT + RMM3 KI= 29.791029346142 HA= 309.658832237176 XC= -23.742258727261 LO= -646.447671318979 NL= 17.300026486730 EW= 234.835900842017 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 374 3 1 22 ---- TOTAL ENERGY FOR 374 -TH ITER= -78.604171625969 edel = -0.304918D-04 : SOLVER = SUBMAT + RMM3 KI= 29.790736962830 HA= 309.581861884145 XC= -23.742108125947 LO= -646.370339115668 NL= 17.299775926654 EW= 234.835900842017 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 375 3 1 23 ---- TOTAL ENERGY FOR 375 -TH ITER= -78.604174341197 edel = -0.271523D-05 : SOLVER = SUBMAT + RMM3 KI= 29.790271816086 HA= 309.547558825082 XC= -23.741940776050 LO= -646.335446902408 NL= 17.299481854076 EW= 234.835900842017 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 376 3 1 24 ---- TOTAL ENERGY FOR 376 -TH ITER= -78.604174833390 edel = -0.492193D-06 : SOLVER = SUBMAT + RMM3 KI= 29.789964424800 HA= 309.539024822824 XC= -23.741816048331 LO= -646.326578632098 NL= 17.299329757398 EW= 234.835900842017 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 377 3 1 25 ---- TOTAL ENERGY FOR 377 -TH ITER= -78.604175607985 edel = -0.774595D-06 : SOLVER = SUBMAT + RMM3 KI= 29.789972476781 HA= 309.543203592743 XC= -23.741816227642 LO= -646.330846068219 NL= 17.299409776335 EW= 234.835900842017 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 378 3 1 26 ---- TOTAL ENERGY FOR 378 -TH ITER= -78.604175779232 edel = -0.171247D-06 : SOLVER = SUBMAT + RMM3 KI= 29.789818489546 HA= 309.546974484595 XC= -23.741753405180 LO= -646.334489507162 NL= 17.299373316952 EW= 234.835900842017 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 379 3 1 27 ---- TOTAL ENERGY FOR 379 -TH ITER= -78.604175890287 edel = -0.111055D-06 : SOLVER = SUBMAT + RMM3 KI= 29.789816328816 HA= 309.545076941739 XC= -23.741748833449 LO= -646.332601313914 NL= 17.299380144505 EW= 234.835900842017 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 380 3 1 28 ---- TOTAL ENERGY FOR 380 -TH ITER= -78.604175951674 edel = -0.613876D-07 : SOLVER = SUBMAT + RMM3 KI= 29.789876290428 HA= 309.548435517738 XC= -23.741770213614 LO= -646.336024678815 NL= 17.299406290571 EW= 234.835900842017 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 381 3 1 29 ---- TOTAL ENERGY FOR 381 -TH ITER= -78.604175959572 edel = -0.789811D-08 : SOLVER = SUBMAT + RMM3 KI= 29.789898301032 HA= 309.550305320794 XC= -23.741777448485 LO= -646.337918676310 NL= 17.299415701379 EW= 234.835900842017 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 382 3 1 30 ---- TOTAL ENERGY FOR 382 -TH ITER= -78.604175993291 edel = -0.337188D-07 : SOLVER = SUBMAT + RMM3 KI= 29.789882626352 HA= 309.548195646489 XC= -23.741770911622 LO= -646.335789371878 NL= 17.299405175351 EW= 234.835900842017 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 383 3 1 31 ---- TOTAL ENERGY FOR 383 -TH ITER= -78.604176004731 edel = -0.114395D-07 : SOLVER = SUBMAT + RMM3 KI= 29.789871495869 HA= 309.547211677182 XC= -23.741766184530 LO= -646.334786260253 NL= 17.299392424984 EW= 234.835900842017 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 384 3 1 32 ---- TOTAL ENERGY FOR 384 -TH ITER= -78.604176009570 edel = -0.483959D-08 : SOLVER = SUBMAT + RMM3 KI= 29.789861791502 HA= 309.547009291919 XC= -23.741762381140 LO= -646.334573147627 NL= 17.299387593758 EW= 234.835900842017 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 385 3 1 33 ---- TOTAL ENERGY FOR 385 -TH ITER= -78.604176012339 edel = -0.276930D-08 : SOLVER = SUBMAT + RMM3 KI= 29.789858891603 HA= 309.546906643302 XC= -23.741761026477 LO= -646.334469632404 NL= 17.299388269619 EW= 234.835900842017 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 386 3 1 34 ---- TOTAL ENERGY FOR 386 -TH ITER= -78.604176013796 edel = -0.145687D-08 : SOLVER = SUBMAT + RMM3 KI= 29.789859807303 HA= 309.546882330636 XC= -23.741761432395 LO= -646.334447939530 NL= 17.299390378173 EW= 234.835900842017 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1457D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 386 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.528833 5.441692 12.009534 -0.000948 0.000000 0.000218 0.000973 !forc 2 11 9.981113 1.813897 35.231580 0.000948 0.000000 -0.000218 0.000973 !forc 3 7 0.039227 5.441692 4.215990 -0.000309 0.000000 -0.000917 0.000967 !forc 4 17 -0.039742 1.813897 43.025282 0.000309 0.000000 0.000917 0.000967 !forc 5 14 3.818390 5.441692 38.151903 0.000727 0.000000 -0.000617 0.000954 !forc 6 4 10.691556 1.813897 9.089212 -0.000727 0.000000 0.000617 0.000954 !forc 7 2 8.651925 5.441692 10.609641 0.000429 0.000000 -0.000768 0.000880 !forc 8 12 5.858021 1.813897 36.631474 -0.000429 0.000000 0.000768 0.000880 !forc 9 8 7.288499 5.441692 3.588537 -0.000616 0.000000 -0.000220 0.000654 !forc 10 18 7.221447 1.813897 43.652578 0.000616 0.000000 0.000220 0.000654 STRESS TENSOR KI 0.0039459277 0.0000000000 0.0000023704 0.0000000000 0.0039826846 0.0000000000 0.0000023704 0.0000000000 0.0040504538 STRESS TENSOR G1 -0.0003992582 0.0000000000 -0.0000040120 0.0000000000 -0.0003975948 0.0000000000 -0.0000040120 0.0000000000 -0.0004101480 STRESS TENSOR G2 0.0002823758 0.0000000000 0.0000026835 0.0000000000 0.0002821984 0.0000000000 0.0000026835 0.0000000000 0.0002890358 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0013453803 0.0000000000 0.0000000000 0.0000000000 -0.0013453803 0.0000000000 0.0000000000 0.0000000000 -0.0013453803 STRESS TENSOR XC -0.0014622627 0.0000000000 -0.0000013285 0.0000000000 -0.0014607766 0.0000000000 -0.0000013285 0.0000000000 -0.0014664925 STRESS TENSOR LO -0.1256081408 0.0000000000 0.0006645041 0.0000000000 -0.1275857513 0.0000000000 0.0006645041 0.0000000000 0.1214575297 STRESS TENSOR HA 0.0607470403 0.0000000000 -0.0001690038 0.0000000000 0.0615699191 0.0000000000 -0.0001690038 0.0000000000 -0.0600796554 STRESS TENSOR NL 0.0048737014 0.0000000000 -0.0000484842 0.0000000000 0.0048813844 0.0000000000 -0.0000484842 0.0000000000 0.0048379365 STRESS TENSOR EW 0.0574509983 0.0000000000 -0.0004535035 0.0000000000 0.0585844554 0.0000000000 -0.0004535035 0.0000000000 -0.0688194748 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000527359 0.0000000000 -0.0000054454 0.0000000000 -0.0000280844 0.0000000000 -0.0000054454 0.0000000000 -0.0000197027 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000527359 0.0000000000 -0.0000054454 0.0000000000 -0.0000280844 0.0000000000 -0.0000054454 0.0000000000 -0.0000197027 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.52883303 5.44169225 12.00953424 0.3121172 0.7500000 0.2542180 !ion 2 8.65192487 5.44169225 10.60964051 0.5962623 0.7500000 0.2245861 !ion 3 3.93381660 1.81389742 9.30742963 0.2711091 0.2500000 0.1970199 !ion 4 10.69155588 1.81389742 9.08921150 0.7368240 0.2500000 0.1924023 !ion 5 0.11109954 1.81389742 6.87785075 0.0076617 0.2500000 0.1455899 !ion 6 7.13136379 1.81389742 6.16618614 0.4914683 0.2500000 0.1305270 !ion 7 0.03922747 5.44169225 4.21599019 0.0027066 0.7500000 0.0892438 !ion 8 7.28849896 5.44169225 3.58853652 0.5022954 0.7500000 0.0759636 !ion 9 3.45531900 5.44169225 1.29332755 0.2381270 0.7500000 0.0273779 !ion 10 11.11519497 5.44169225 1.31424510 0.7660135 0.7500000 0.0278224 !ion 11 9.98111309 1.81389742 35.23157982 0.6878828 0.2500000 0.7457820 !ion 12 5.85802126 1.81389742 36.63147355 0.4037377 0.2500000 0.7754139 !ion 13 10.57612952 5.44169225 37.93368443 0.7288909 0.7500000 0.8029801 !ion 14 3.81839025 5.44169225 38.15190256 0.2631760 0.7500000 0.8075977 !ion 15 -0.11161393 5.44169225 40.36342132 -0.0076617 0.7500000 0.8544101 !ion 16 7.37858233 5.44169225 41.07492792 0.5085317 0.7500000 0.8694730 !ion 17 -0.03974186 1.81389742 43.02528188 -0.0027066 0.2500000 0.9107562 !ion 18 7.22144716 1.81389742 43.65257754 0.4977046 0.2500000 0.9240364 !ion 19 11.05462713 1.81389742 45.94778652 0.7618730 0.2500000 0.9726221 !ion 20 3.39475116 1.81389742 45.92686896 0.2339865 0.2500000 0.9721776 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.04255100 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 -0.006827 0.007325 0.013967 0.058882 0.069780 0.088601 ik = 2 0.017168 0.033017 0.038875 0.085614 0.087050 0.116546 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07900 3 1 2 15 m_ES_Vnonlocal_W 0.04200 8 2 3 11 betar_dot_Psi 0.03300 10 3 4 13 m_ES_WF_in_Rspace(1) 0.03000 36 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01300 2 6 7 22 m_CD_softpart 0.00800 1 7 8 12 energy_eigen_values 0.00400 2 8 9 10 modified_gram_schmidt 0.00300 2 9 10 25 m_CD_mix_pulay 0.00200 1 10 11 28 m_Force_term_Elocal_and_Epc 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.312117 0.750000 0.254218 4.5288 5.4417 12.0095 1 1 1 !** 2 0.596262 0.750000 0.224586 8.6519 5.4417 10.6096 1 1 1 !** 3 0.271109 0.250000 0.197020 3.9338 1.8139 9.3074 1 1 1 !** 4 0.736824 0.250000 0.192402 10.6916 1.8139 9.0892 1 1 1 !** 5 0.007662 0.250000 0.145590 0.1111 1.8139 6.8779 1 1 1 !** 6 0.491468 0.250000 0.130527 7.1314 1.8139 6.1662 1 1 1 !** 7 0.002707 0.750000 0.089244 0.0392 5.4417 4.2160 1 1 1 !** 8 0.502295 0.750000 0.075964 7.2885 5.4417 3.5885 1 1 1 !** 9 0.238127 0.750000 0.027378 3.4553 5.4417 1.2933 1 1 1 !** 10 0.766014 0.750000 0.027822 11.1152 5.4417 1.3142 1 1 1 !** 11 0.687883 0.250000 0.745782 9.9811 1.8139 35.2316 1 1 1 !** 12 0.403738 0.250000 0.775414 5.8580 1.8139 36.6315 1 1 1 !** 13 0.728891 0.750000 0.802980 10.5761 5.4417 37.9337 1 1 1 !** 14 0.263176 0.750000 0.807598 3.8184 5.4417 38.1519 1 1 1 !** 15 -0.007662 0.750000 0.854410 -0.1116 5.4417 40.3634 1 1 1 !** 16 0.508532 0.750000 0.869473 7.3786 5.4417 41.0749 1 1 1 !** 17 -0.002707 0.250000 0.910756 -0.0397 1.8139 43.0253 1 1 1 !** 18 0.497705 0.250000 0.924036 7.2214 1.8139 43.6526 1 1 1 !** 19 0.761873 0.250000 0.972622 11.0546 1.8139 45.9478 1 1 1 !** 20 0.233986 0.250000 0.972178 3.3948 1.8139 45.9269 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.5104605195 0.0000000000 -0.0001580096 b_vector 0.0000000000 7.2555896715 0.0000000000 c_vector -0.0005143929 0.0000000000 47.2412720716 -- stress tensor obtained from iteration_unit_cell 3 -- -0.0000527359 0.0000000000 -0.0000054454 0.0000000000 -0.0000280844 0.0000000000 -0.0000054454 0.0000000000 -0.0000197027 -- current cps and pos -- 4.5288330316 5.4416922536 12.0095342381 0.3121171650 0.7500000000 0.2542180392 8.6519248665 5.4416922536 10.6096405091 0.5962622882 0.7500000000 0.2245861354 3.9338166017 1.8138974179 9.3074296284 0.2711091038 0.2500000000 0.1970199374 10.6915558785 1.8138974179 9.0892115050 0.7368239509 0.2500000000 0.1924022689 0.1110995375 1.8138974179 6.8778507529 0.0076616747 0.2500000000 0.1455898976 7.1313637921 1.8138974179 6.1661861373 0.4914682704 0.2500000000 0.1305270481 0.0392274710 5.4416922536 4.2159901943 0.0027065562 0.7500000000 0.0892437997 7.2884989637 5.4416922536 3.5885365248 0.5022954323 0.7500000000 0.0759635745 3.4553189988 5.4416922536 1.2933275453 0.2381270448 0.7500000000 0.0273778651 11.1151949703 5.4416922536 1.3142450993 0.7660135436 0.7500000000 0.0278224120 9.9811130950 1.8138974179 35.2315798239 0.6878828350 0.2500000000 0.7457819608 5.8580212601 1.8138974179 36.6314735529 0.4037377118 0.2500000000 0.7754138646 10.5761295249 5.4416922536 37.9336844336 0.7288908962 0.7500000000 0.8029800626 3.8183902481 5.4416922536 38.1519025571 0.2631760491 0.7500000000 0.8075977311 -0.1116139304 5.4416922536 40.3634213187 -0.0076616747 0.7500000000 0.8544101024 7.3785823344 5.4416922536 41.0749279248 0.5085317296 0.7500000000 0.8694729519 -0.0397418640 1.8138974179 43.0252818773 -0.0027065562 0.2500000000 0.9107562003 7.2214471629 1.8138974179 43.6525775372 0.4977045677 0.2500000000 0.9240364255 11.0546271278 1.8138974179 45.9477865167 0.7618729552 0.2500000000 0.9726221349 3.3947511563 1.8138974179 45.9268689627 0.2339864564 0.2500000000 0.9721775880 -- max. stress : 0.0000527359 -- -- force acting on the unit cell -- a_vector -0.0007652208 0.0000000000 -0.0000790123 b_vector 0.0000000000 -0.0002037687 0.0000000000 c_vector -0.0002572208 0.0000000000 -0.0009307758 -- BFGS force acting on the unit cell -- a_vector -0.0765220270 0.0000000000 -0.0079011948 b_vector 0.0000000000 -0.0203768663 -0.0000000000 c_vector -0.0257219844 -0.0000000000 -0.0930776559 max: 0.0930776559 -- new lattice -- a_vector 14.4339384926 0.0000000000 -0.0080592044 b_vector 0.0000000000 7.2352128052 -0.0000000000 c_vector -0.0262363774 -0.0000000000 47.1481944157 -- new cps and pos -- 4.4984102011 5.4264096039 11.9834061204 0.3121171650 0.7500000000 0.2542180392 8.6005208666 5.4264096039 10.5840253736 0.5962622882 0.7500000000 0.2245861354 3.9080030398 1.8088032013 9.2869493886 0.2711091038 0.2500000000 0.1970199374 10.6302236481 1.8088032013 9.0654813632 0.7368239509 0.2500000000 0.1924022689 0.1067683896 1.8088032013 6.8642390501 0.0076616747 0.2500000000 0.1455898976 7.0903982292 1.8088032013 6.1501537990 0.4914682704 0.2500000000 0.1305270481 0.0367248322 5.4264096039 4.2076622056 0.0027065562 0.7500000000 0.0892437997 7.2481083652 5.4264096039 3.5774972793 0.5022954323 0.7500000000 0.0759635745 3.4363928216 5.4264096039 1.2888977897 0.2381270448 0.7500000000 0.0273778651 11.0558624136 5.4264096039 1.3056030322 0.7660135436 0.7500000000 0.0278224120 9.9092919141 1.8088032013 35.1567290909 0.6878828350 0.2500000000 0.7457819608 5.8071812487 1.8088032013 36.5561098377 0.4037377118 0.2500000000 0.7754138646 10.4996990754 5.4264096039 37.8531858227 0.7288908962 0.7500000000 0.8029800626 3.7774784671 5.4264096039 38.0746538481 0.2631760491 0.7500000000 0.8075977311 -0.1330047669 5.4264096039 40.2839553656 -0.0076616747 0.7500000000 0.8544101024 7.3173038860 5.4264096039 40.9899814123 0.5085317296 0.7500000000 0.8694729519 -0.0629612096 1.8088032013 42.9405322101 -0.0027065562 0.2500000000 0.9107562003 7.1595937500 1.8088032013 43.5626379321 0.4977045677 0.2500000000 0.9240364255 10.9713092936 1.8088032013 45.8512374217 0.7618729552 0.2500000000 0.9726221349 3.3518397016 1.8088032013 45.8345321792 0.2339864564 0.2500000000 0.9721775880 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4353 -0.0000 0.0001 14.4339 0.0000 -0.0262 0.0000 0.8684 0.0000 0.0000 7.2352 -0.0000 0.0002 0.0000 0.1333 -0.0081 -0.0000 47.1482 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.43394 a2= 7.23521 a3= 47.14820 a.u. a = 90.00000 b = 90.06387 g = 90.00000 deg. axis angle 18.88115 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4353 -0.0000 0.0001 14.4339 0.0000 -0.0262 0.0000 0.8684 0.0000 0.0000 7.2352 -0.0000 0.0002 0.0000 0.1333 -0.0081 -0.0000 47.1482 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.498410201 5.426409604 11.983406120 0.000000000 2 8.600520867 5.426409604 10.584025374 0.000000000 3 3.908003040 1.808803201 9.286949389 0.000000000 4 10.630223648 1.808803201 9.065481363 0.000000000 5 0.106768390 1.808803201 6.864239050 0.000000000 6 7.090398229 1.808803201 6.150153799 0.000000000 7 0.036724832 5.426409604 4.207662206 0.000000000 8 7.248108365 5.426409604 3.577497279 0.000000000 9 3.436392822 5.426409604 1.288897790 0.000000000 10 11.055862414 5.426409604 1.305603032 0.000000000 11 9.909291914 1.808803201 35.156729091 0.000000000 12 5.807181249 1.808803201 36.556109838 0.000000000 13 10.499699075 5.426409604 37.853185823 0.000000000 14 3.777478467 5.426409604 38.074653848 0.000000000 15 -0.133004767 5.426409604 40.283955366 0.000000000 16 7.317303886 5.426409604 40.989981412 0.000000000 17 -0.062961210 1.808803201 42.940532210 0.000000000 18 7.159593750 1.808803201 43.562637932 0.000000000 19 10.971309294 1.808803201 45.851237422 0.000000000 20 3.351839702 1.808803201 45.834532179 0.000000000 === Symmetrized internal coordinates === 1 0.312117165 0.750000000 0.254218039 2 0.596262288 0.750000000 0.224586135 3 0.271109104 0.250000000 0.197019937 4 0.736823951 0.250000000 0.192402269 5 0.007661675 0.250000000 0.145589898 6 0.491468270 0.250000000 0.130527048 7 0.002706556 0.750000000 0.089243800 8 0.502295432 0.750000000 0.075963575 9 0.238127045 0.750000000 0.027377865 10 0.766013544 0.750000000 0.027822412 11 0.687882835 0.250000000 0.745781961 12 0.403737712 0.250000000 0.775413865 13 0.728890896 0.750000000 0.802980063 14 0.263176049 0.750000000 0.807597731 15 -0.007661675 0.750000000 0.854410102 16 0.508531730 0.750000000 0.869472952 17 -0.002706556 0.250000000 0.910756200 18 0.497704568 0.250000000 0.924036425 19 0.761872955 0.250000000 0.972622135 20 0.233986456 0.250000000 0.972177588 === Lattice parameters === a ,b ,c = 14.43394074 7.23521281 47.14820172 Bohr alpha,beta,gamma = 90.00000000 90.06387432 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 3.6176 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 3.6176 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 -0.0000 1.0000 -0.0000 -0.0000 0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 61 KNXP,KNYP,KNZP = 19 10 61 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 61 --- fft_box_size <> --- WF 40 20 128 CD 40 20 128 !pwBS kg0, kg, kgp = 5331 42547 42547 !pwBS kgp_reduced = 42547 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 42547 !kgp = 42547 !kgp_reduced = 42547 !|| ista_kngp, iend_kngp = 1, 2128, mp_kngp = 2128, kngp = 42547 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 651 n_rGpv = 19 10 61 mmdim = 38 20 122 !pwBS: g_list size = 38 20 122 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 107520 FFT box adjustable dimension = 42 20 128 FFT box real dimension = 40 20 128 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 107520 FFT box adjustable dimension = 42 20 128 FFT box real dimension = 40 20 128 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 107520 FFT box adjustable dimension = 42 20 128 !(init_fft_coef_WF) nl, nm, nn = 40 20 128 !(init_fft_coef_WF) plan_WF(1:2) = 50698432 53514880 !(CDFFT_setup) nl, nm, nn = 40 20 128 !(CDFFT_setup) plan_CD(1:2) = 51679296 51679488 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1088 -0.3257 0.0666 -0.2500 -0.3750 0.5000 0.5000 2 -0.1088 -0.1086 0.0666 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5338 5338 6531 !# JJT(=sum(iba)) = 10627 MEAN GRV = 3.99987041 !# pwbs kg_gamma = 0 ! iba( 1) = 5289, nbase( 5289, 1) = 6531 ! iba( 2) = 5338, nbase( 5338, 2) = 6025 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2128, mp_kgpm = 2128, kgpm = 42547 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 107520 53760 <> !|| ista_fftph, iend_fftph = 1 2688 <> !|| nfftp = 107520 <> !|| ik = 1 iba( 1) = 5289 <> !|| ik = 2 iba( 2) = 5338 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.001939137869 !PP TOTAL ENERGY CORRECTION FROM PS = -0.1939137869D-02 alf = 2.166667 aamin = 13.000000 ! kg = 42547 newldg = 14131 Ewald sum = 0.236494032479D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.91000 1 1 2 8 m_XC_cal_potential 0.09200 4 2 3 15 m_ES_Vnonlocal_W 0.04200 8 3 4 11 betar_dot_Psi 0.03900 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03500 42 5 6 2 m_PP_vanderbilt_type 0.01900 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 16 evolve_WFs_in_subspace 0.01300 2 8 9 4 m_PP_local_part 0.01100 1 9 10 12 energy_eigen_values 0.01000 4 10 11 22 m_CD_softpart 0.00800 1 11 12 10 modified_gram_schmidt 0.00500 4 12 13 25 m_CD_mix_pulay 0.00200 1 13 14 28 m_Force_term_Elocal_and_Epc 0.00100 1 14 15 30 m_CD_wd_chgq 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 387 4 1 1 ---- TOTAL ENERGY FOR 387 -TH ITER= -47.036989621277 edel = 0.315672D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.408485739395 HA= 234.357831945060 XC= -21.706627861285 LO= -564.975673701461 NL= 17.384961777557 EW= 236.494032479457 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1042, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 387) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06200 23.31 6 1 2 17 decide_correction_vector 0.05800 21.80 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04000 15.04 54 3 4 15 m_ES_Vnonlocal_W 0.04000 15.04 8 4 5 20 prepare_Hloc_phi 0.03800 14.29 6 5 6 11 betar_dot_Psi 0.03000 11.28 10 6 7 8 m_XC_cal_potential 0.02500 9.40 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.26 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00900 3.38 6 9 10 22 m_CD_softpart 0.00800 3.01 1 10 Total cputime of ( 387 )-th iteration 0.26600 / 81.311 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 388 4 1 2 ---- TOTAL ENERGY FOR 388 -TH ITER= -75.945453181877 edel = -0.289085D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.701319767383 HA= 330.698996095711 XC= -24.197634947353 LO= -672.532194939626 NL= 20.890028362550 EW= 236.494032479457 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 138, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 389 4 1 3 ---- TOTAL ENERGY FOR 389 -TH ITER= -77.796637064672 edel = -0.185118D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.530548117476 HA= 327.909698037070 XC= -24.323314190690 LO= -669.092345216039 NL= 19.684743708054 EW= 236.494032479457 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 390 4 1 4 ---- TOTAL ENERGY FOR 390 -TH ITER= -78.213373814429 edel = -0.416737D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.091858652035 HA= 325.157084944592 XC= -24.222776463668 LO= -665.638287271857 NL= 18.904713845012 EW= 236.494032479457 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 391 4 1 5 ---- TOTAL ENERGY FOR 391 -TH ITER= -78.440668307711 edel = -0.227294D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.179128434085 HA= 321.640440251486 XC= -23.897066516290 LO= -660.448665193456 NL= 17.591462237007 EW= 236.494032479457 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 392 4 1 6 ---- TOTAL ENERGY FOR 392 -TH ITER= -78.469588065746 edel = -0.289198D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.189894274097 HA= 320.979959328795 XC= -23.898693786950 LO= -659.794014310444 NL= 17.559233949298 EW= 236.494032479457 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 393 4 1 7 ---- TOTAL ENERGY FOR 393 -TH ITER= -78.520918214456 edel = -0.513301D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.194104514801 HA= 319.002488472647 XC= -23.901008195330 LO= -657.781252968366 NL= 17.470717482335 EW= 236.494032479457 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 394 4 1 8 ---- TOTAL ENERGY FOR 394 -TH ITER= -78.533131933365 edel = -0.122137D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.160968526727 HA= 318.451274041163 XC= -23.888583537543 LO= -657.185194757362 NL= 17.434371314193 EW= 236.494032479457 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 395 4 1 9 ---- TOTAL ENERGY FOR 395 -TH ITER= -78.566113221540 edel = -0.329813D-01 : SOLVER = SUBMAT + RMM3 KI= 30.068712373262 HA= 316.506273544742 XC= -23.852726228791 LO= -655.184814072324 NL= 17.402408682114 EW= 236.494032479457 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1127, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 395) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 24.39 8 1 2 11 betar_dot_Psi 0.03500 21.34 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02600 15.85 36 3 4 8 m_XC_cal_potential 0.02400 14.63 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.54 2 5 6 22 m_CD_softpart 0.00800 4.88 1 6 7 12 energy_eigen_values 0.00400 2.44 2 7 8 10 modified_gram_schmidt 0.00200 1.22 2 8 9 25 m_CD_mix_pulay 0.00100 0.61 1 9 Total cputime of ( 395 )-th iteration 0.16400 / 83.339 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 396 4 1 10 ---- TOTAL ENERGY FOR 396 -TH ITER= -78.581518872790 edel = -0.154057D-01 : SOLVER = SUBMAT + RMM3 KI= 30.002494267827 HA= 314.966809444605 XC= -23.828607703608 LO= -653.582141661184 NL= 17.365894300113 EW= 236.494032479457 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 732, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 397 4 1 11 ---- TOTAL ENERGY FOR 397 -TH ITER= -78.590580804589 edel = -0.906193D-02 : SOLVER = SUBMAT + RMM3 KI= 30.002404184208 HA= 314.407438436349 XC= -23.829103194938 LO= -653.032282187088 NL= 17.366929477422 EW= 236.494032479457 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3663, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 398 4 1 12 ---- TOTAL ENERGY FOR 398 -TH ITER= -78.597818974236 edel = -0.723817D-02 : SOLVER = SUBMAT + RMM3 KI= 29.994915522909 HA= 312.652273854403 XC= -23.826132126943 LO= -651.276030217044 NL= 17.363121512983 EW= 236.494032479457 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4382, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 398) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 23.30 8 1 2 11 betar_dot_Psi 0.03100 17.61 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02500 14.20 36 3 4 8 m_XC_cal_potential 0.02400 13.64 2 4 5 16 evolve_WFs_in_subspace 0.02400 13.64 2 5 6 22 m_CD_softpart 0.00700 3.98 1 6 7 10 modified_gram_schmidt 0.00400 2.27 2 7 8 12 energy_eigen_values 0.00400 2.27 2 8 9 24 m_CD_convergence_check 0.00100 0.57 1 9 Total cputime of ( 398 )-th iteration 0.17600 / 83.845 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 399 4 1 13 ---- TOTAL ENERGY FOR 399 -TH ITER= -78.602713167829 edel = -0.489419D-02 : SOLVER = SUBMAT + RMM3 KI= 29.962742980970 HA= 311.728691656056 XC= -23.812974546473 LO= -650.330481021770 NL= 17.355275283931 EW= 236.494032479457 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4298, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 399) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04200 25.61 8 1 2 11 betar_dot_Psi 0.03400 20.73 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 17.68 36 3 4 8 m_XC_cal_potential 0.02400 14.63 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.54 2 5 6 22 m_CD_softpart 0.00800 4.88 1 6 7 12 energy_eigen_values 0.00500 3.05 2 7 8 10 modified_gram_schmidt 0.00200 1.22 2 8 9 25 m_CD_mix_pulay 0.00100 0.61 1 9 Total cputime of ( 399 )-th iteration 0.16400 / 84.010 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 400 4 1 14 ---- TOTAL ENERGY FOR 400 -TH ITER= -78.603293549819 edel = -0.580382D-03 : SOLVER = SUBMAT + RMM3 KI= 29.944539359815 HA= 311.578903021581 XC= -23.803940850121 LO= -650.172116690174 NL= 17.355289129622 EW= 236.494032479457 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4421, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 401 4 1 15 ---- TOTAL ENERGY FOR 401 -TH ITER= -78.604373240197 edel = -0.107969D-02 : SOLVER = SUBMAT + RMM3 KI= 29.935374260810 HA= 311.455310366084 XC= -23.801281613103 LO= -650.031794612058 NL= 17.343985878614 EW= 236.494032479457 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2833, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 402 4 1 16 ---- TOTAL ENERGY FOR 402 -TH ITER= -78.603795486660 edel = 0.577754D-03 : SOLVER = SUBMAT + RMM3 KI= 29.934767634460 HA= 312.146604675858 XC= -23.801347336387 LO= -650.717747137175 NL= 17.339894197127 EW= 236.494032479457 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2499, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 403 4 1 17 ---- TOTAL ENERGY FOR 403 -TH ITER= -78.604402594885 edel = -0.607108D-03 : SOLVER = SUBMAT + RMM3 KI= 29.921333727713 HA= 311.860111386921 XC= -23.796748469389 LO= -650.414328962715 NL= 17.331197243128 EW= 236.494032479457 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 404 4 1 18 ---- TOTAL ENERGY FOR 404 -TH ITER= -78.604610895510 edel = -0.208301D-03 : SOLVER = SUBMAT + RMM3 KI= 29.918422209336 HA= 311.680993539700 XC= -23.796030212776 LO= -650.233808618114 NL= 17.331779706887 EW= 236.494032479457 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 405 4 1 19 ---- TOTAL ENERGY FOR 405 -TH ITER= -78.604869264596 edel = -0.258369D-03 : SOLVER = SUBMAT + RMM3 KI= 29.910838402044 HA= 311.430644061339 XC= -23.792805414025 LO= -649.976803302291 NL= 17.329224508880 EW= 236.494032479457 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 406 4 1 20 ---- TOTAL ENERGY FOR 406 -TH ITER= -78.604866090649 edel = 0.317395D-05 : SOLVER = SUBMAT + RMM3 KI= 29.909112621628 HA= 311.266505843181 XC= -23.791967483512 LO= -649.812947400642 NL= 17.330397849239 EW= 236.494032479457 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 407 4 1 21 ---- TOTAL ENERGY FOR 407 -TH ITER= -78.604896786971 edel = -0.306963D-04 : SOLVER = SUBMAT + RMM3 KI= 29.909012318977 HA= 311.241812441398 XC= -23.791966604865 LO= -649.787891313232 NL= 17.330103891295 EW= 236.494032479457 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 408 4 1 22 ---- TOTAL ENERGY FOR 408 -TH ITER= -78.604915213334 edel = -0.184264D-04 : SOLVER = SUBMAT + RMM3 KI= 29.910599588101 HA= 311.273347686391 XC= -23.792571991563 LO= -649.821014856172 NL= 17.330691880451 EW= 236.494032479457 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 409 4 1 23 ---- TOTAL ENERGY FOR 409 -TH ITER= -78.604918572187 edel = -0.335885D-05 : SOLVER = SUBMAT + RMM3 KI= 29.910708444386 HA= 311.285451667835 XC= -23.792604547639 LO= -649.833089410604 NL= 17.330582794378 EW= 236.494032479457 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 410 4 1 24 ---- TOTAL ENERGY FOR 410 -TH ITER= -78.604921143717 edel = -0.257153D-05 : SOLVER = SUBMAT + RMM3 KI= 29.911053818202 HA= 311.313419432076 XC= -23.792742967947 LO= -649.861383802802 NL= 17.330699897297 EW= 236.494032479457 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 411 4 1 25 ---- TOTAL ENERGY FOR 411 -TH ITER= -78.604921275280 edel = -0.131563D-06 : SOLVER = SUBMAT + RMM3 KI= 29.910618048157 HA= 311.305679256560 XC= -23.792559662558 LO= -649.853172171630 NL= 17.330480774733 EW= 236.494032479457 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 412 4 1 26 ---- TOTAL ENERGY FOR 412 -TH ITER= -78.604921517694 edel = -0.242414D-06 : SOLVER = SUBMAT + RMM3 KI= 29.910869232606 HA= 311.327529852138 XC= -23.792653696058 LO= -649.875313327325 NL= 17.330613941488 EW= 236.494032479457 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 413 4 1 27 ---- TOTAL ENERGY FOR 413 -TH ITER= -78.604921649951 edel = -0.132257D-06 : SOLVER = SUBMAT + RMM3 KI= 29.910856120785 HA= 311.325615179899 XC= -23.792646462661 LO= -649.873376896536 NL= 17.330597929105 EW= 236.494032479457 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 414 4 1 28 ---- TOTAL ENERGY FOR 414 -TH ITER= -78.604921759933 edel = -0.109982D-06 : SOLVER = SUBMAT + RMM3 KI= 29.910870128601 HA= 311.322747172383 XC= -23.792651190049 LO= -649.870514146768 NL= 17.330593796442 EW= 236.494032479457 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 415 4 1 29 ---- TOTAL ENERGY FOR 415 -TH ITER= -78.604921807437 edel = -0.475035D-07 : SOLVER = SUBMAT + RMM3 KI= 29.910853554753 HA= 311.320206188882 XC= -23.792641896301 LO= -649.867947062125 NL= 17.330574927897 EW= 236.494032479457 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 416 4 1 30 ---- TOTAL ENERGY FOR 416 -TH ITER= -78.604921812251 edel = -0.481376D-08 : SOLVER = SUBMAT + RMM3 KI= 29.910867564252 HA= 311.318018874103 XC= -23.792646985675 LO= -649.865774376722 NL= 17.330580632335 EW= 236.494032479457 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 417 4 1 31 ---- TOTAL ENERGY FOR 417 -TH ITER= -78.604921830047 edel = -0.177963D-07 : SOLVER = SUBMAT + RMM3 KI= 29.910859526156 HA= 311.319270127867 XC= -23.792643440355 LO= -649.867016207972 NL= 17.330575684800 EW= 236.494032479457 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 418 4 1 32 ---- TOTAL ENERGY FOR 418 -TH ITER= -78.604921833226 edel = -0.317885D-08 : SOLVER = SUBMAT + RMM3 KI= 29.910859625642 HA= 311.319499097880 XC= -23.792642772759 LO= -649.867242795514 NL= 17.330572532068 EW= 236.494032479457 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 419 4 1 33 ---- TOTAL ENERGY FOR 419 -TH ITER= -78.604921837957 edel = -0.473145D-08 : SOLVER = SUBMAT + RMM3 KI= 29.910858976202 HA= 311.319308573271 XC= -23.792642847926 LO= -649.867048426689 NL= 17.330569407727 EW= 236.494032479457 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 420 4 1 34 ---- TOTAL ENERGY FOR 420 -TH ITER= -78.604921839055 edel = -0.109770D-08 : SOLVER = SUBMAT + RMM3 KI= 29.910857368669 HA= 311.319327042679 XC= -23.792641683095 LO= -649.867064907547 NL= 17.330567860782 EW= 236.494032479457 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1098D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 420 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.498410 5.426410 11.983406 -0.002366 0.000000 0.001560 0.002835 !forc 2 11 9.909292 1.808803 35.156729 0.002366 0.000000 -0.001560 0.002835 !forc 3 2 8.600521 5.426410 10.584025 0.001130 0.000000 -0.000271 0.001162 !forc 4 12 5.807181 1.808803 36.556110 -0.001130 0.000000 0.000271 0.001162 !forc 5 4 10.630224 1.808803 9.065481 0.000291 0.000000 0.001065 0.001104 !forc 6 14 3.777478 5.426410 38.074654 -0.000291 0.000000 -0.001065 0.001104 !forc 7 5 0.106768 1.808803 6.864239 -0.000499 0.000000 -0.000316 0.000591 !forc 8 15 -0.133005 5.426410 40.283955 0.000499 0.000000 0.000316 0.000591 !forc 9 3 3.908003 1.808803 9.286949 0.000399 0.000000 0.000430 0.000587 !forc 10 13 10.499699 5.426410 37.853186 -0.000399 0.000000 -0.000430 0.000587 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 42547 newldg = 14131 Ewald sum = 0.236376272449D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 420) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04500 21.13 8 1 2 11 betar_dot_Psi 0.03800 17.84 12 2 3 8 m_XC_cal_potential 0.03600 16.90 3 3 4 13 m_ES_WF_in_Rspace(1) 0.03400 15.96 42 4 5 26 m_Force_term_drv_of_flmt 0.01600 7.51 1 5 6 16 evolve_WFs_in_subspace 0.01200 5.63 2 6 7 12 energy_eigen_values 0.01200 5.63 4 7 8 22 m_CD_softpart 0.00700 3.29 1 8 9 10 modified_gram_schmidt 0.00500 2.35 4 9 10 25 m_CD_mix_pulay 0.00100 0.47 1 10 Total cputime of ( 420 )-th iteration 0.21300 / 87.529 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 421 4 2 1 ---- TOTAL ENERGY FOR 421 -TH ITER= -78.604973437407 edel = -0.515984D-04 : SOLVER = SUBMAT + PKOSUGI KI= 29.904457775130 HA= 311.194552714388 XC= -23.790104191096 LO= -649.619166881311 NL= 17.329014696555 EW= 236.376272448928 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 421) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06100 22.93 6 1 2 17 decide_correction_vector 0.05700 21.43 6 2 3 15 m_ES_Vnonlocal_W 0.04300 16.17 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04200 15.79 54 4 5 20 prepare_Hloc_phi 0.03900 14.66 6 5 6 11 betar_dot_Psi 0.03500 13.16 10 6 7 8 m_XC_cal_potential 0.02400 9.02 2 7 8 16 evolve_WFs_in_subspace 0.01200 4.51 2 8 9 22 m_CD_softpart 0.00800 3.01 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.26 6 10 Total cputime of ( 421 )-th iteration 0.26600 / 87.796 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 422 4 2 2 ---- TOTAL ENERGY FOR 422 -TH ITER= -78.604976050706 edel = -0.261330D-05 : SOLVER = SUBMAT + PKOSUGI KI= 29.904732274617 HA= 311.195604715898 XC= -23.790195096988 LO= -649.620648563888 NL= 17.329258170727 EW= 236.376272448928 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 423 4 2 3 ---- TOTAL ENERGY FOR 423 -TH ITER= -78.604976875889 edel = -0.825183D-06 : SOLVER = SUBMAT + RMM3 KI= 29.904948463718 HA= 311.197099670243 XC= -23.790268921289 LO= -649.622399788241 NL= 17.329371250753 EW= 236.376272448928 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 8 Subroutines ( 423) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04400 25.58 8 1 2 11 betar_dot_Psi 0.03200 18.60 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 16.28 36 3 4 8 m_XC_cal_potential 0.02500 14.53 2 4 5 16 evolve_WFs_in_subspace 0.01900 11.05 2 5 6 22 m_CD_softpart 0.00700 4.07 1 6 7 12 energy_eigen_values 0.00600 3.49 2 7 8 10 modified_gram_schmidt 0.00200 1.16 2 8 Total cputime of ( 423 )-th iteration 0.17200 / 88.234 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 424 4 2 4 ---- TOTAL ENERGY FOR 424 -TH ITER= -78.604977148394 edel = -0.272505D-06 : SOLVER = SUBMAT + RMM3 KI= 29.905178893527 HA= 311.199035667791 XC= -23.790353617911 LO= -649.624576441983 NL= 17.329465901254 EW= 236.376272448928 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 8 Subroutines ( 424) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04200 25.61 8 1 2 11 betar_dot_Psi 0.03400 20.73 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 17.07 36 3 4 8 m_XC_cal_potential 0.02400 14.63 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.54 2 5 6 22 m_CD_softpart 0.00800 4.88 1 6 7 12 energy_eigen_values 0.00500 3.05 2 7 8 10 modified_gram_schmidt 0.00200 1.22 2 8 Total cputime of ( 424 )-th iteration 0.16400 / 88.398 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 425 4 2 5 ---- TOTAL ENERGY FOR 425 -TH ITER= -78.604977223837 edel = -0.754427D-07 : SOLVER = SUBMAT + RMM3 KI= 29.905354321076 HA= 311.200311544056 XC= -23.790415032658 LO= -649.626056372001 NL= 17.329555866762 EW= 236.376272448928 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 426 4 2 6 ---- TOTAL ENERGY FOR 426 -TH ITER= -78.604977219488 edel = 0.434872D-08 : SOLVER = SUBMAT + RMM3 KI= 29.905368466828 HA= 311.200323534166 XC= -23.790420546944 LO= -649.626075049369 NL= 17.329553926902 EW= 236.376272448928 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 8 Subroutines ( 426) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 23.53 8 1 2 11 betar_dot_Psi 0.03200 18.82 10 2 3 8 m_XC_cal_potential 0.02900 17.06 2 3 4 13 m_ES_WF_in_Rspace(1) 0.02400 14.12 36 4 5 16 evolve_WFs_in_subspace 0.01400 8.24 2 5 6 22 m_CD_softpart 0.00700 4.12 1 6 7 10 modified_gram_schmidt 0.00400 2.35 2 7 8 12 energy_eigen_values 0.00400 2.35 2 8 Total cputime of ( 426 )-th iteration 0.17000 / 88.733 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 427 4 2 7 ---- TOTAL ENERGY FOR 427 -TH ITER= -78.604977224549 edel = -0.506003D-08 : SOLVER = SUBMAT + RMM3 KI= 29.905375510478 HA= 311.200700978892 XC= -23.790422195363 LO= -649.626468519590 NL= 17.329564552107 EW= 236.376272448928 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 427) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04600 25.84 8 1 2 11 betar_dot_Psi 0.03100 17.42 10 2 3 8 m_XC_cal_potential 0.02800 15.73 2 3 4 13 m_ES_WF_in_Rspace(1) 0.02600 14.61 36 4 5 16 evolve_WFs_in_subspace 0.02000 11.24 2 5 6 22 m_CD_softpart 0.00700 3.93 1 6 7 12 energy_eigen_values 0.00500 2.81 2 7 8 10 modified_gram_schmidt 0.00200 1.12 2 8 9 23 m_CD_hardpart 0.00100 0.56 1 9 10 25 m_CD_mix_pulay 0.00100 0.56 1 10 Total cputime of ( 427 )-th iteration 0.17800 / 88.910 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 428 4 2 8 ---- TOTAL ENERGY FOR 428 -TH ITER= -78.604977228143 edel = -0.359496D-08 : SOLVER = SUBMAT + RMM3 KI= 29.905383294757 HA= 311.201235593456 XC= -23.790424060529 LO= -649.627011828255 NL= 17.329567323499 EW= 236.376272448928 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 428) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 24.39 8 1 2 11 betar_dot_Psi 0.03200 19.51 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 17.68 36 3 4 8 m_XC_cal_potential 0.02300 14.02 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.54 2 5 6 22 m_CD_softpart 0.00700 4.27 1 6 7 10 modified_gram_schmidt 0.00400 2.44 2 7 8 12 energy_eigen_values 0.00400 2.44 2 8 9 25 m_CD_mix_pulay 0.00100 0.61 1 9 Total cputime of ( 428 )-th iteration 0.16400 / 89.074 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 429 4 2 9 ---- TOTAL ENERGY FOR 429 -TH ITER= -78.604977229667 edel = -0.152390D-08 : SOLVER = SUBMAT + RMM3 KI= 29.905397175609 HA= 311.201673875322 XC= -23.790428910839 LO= -649.627466090834 NL= 17.329574272148 EW= 236.376272448928 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1524D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.171936636481D-02 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 429 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.491311 5.426410 11.988087 -0.001280 0.000000 0.001148 0.001719 !forc 2 11 9.916391 1.808803 35.152048 0.001280 0.000000 -0.001148 0.001719 !forc 3 4 10.631095 1.808803 9.068676 0.000545 0.000000 0.000709 0.000895 !forc 4 14 3.776607 5.426410 38.071459 -0.000545 0.000000 -0.000709 0.000895 !forc 5 12 5.803791 1.808803 36.556922 0.000159 0.000000 -0.000340 0.000375 !forc 6 2 8.603911 5.426410 10.583214 -0.000159 0.000000 0.000340 0.000375 !forc 7 10 11.054692 5.426410 1.305288 -0.000359 0.000000 -0.000029 0.000360 !forc 8 20 3.353010 1.808803 45.834847 0.000359 0.000000 0.000029 0.000360 !forc 9 17 -0.062797 1.808803 42.941704 0.000219 0.000000 0.000282 0.000358 !forc 10 7 0.036561 5.426410 4.206490 -0.000219 0.000000 -0.000282 0.000358 F_ENF = ./nfefn.data , newly opened CG2: F_parallel = 0.004908 0.002608 CG2: alpha(force ) = 6.40054532768908 CG2: Alpha = 6.4005453277 CG2: Next step is iter_CG = 1 and iter_linmin = 3 ! iteration_ionic = 3 alf = 2.166667 aamin = 13.000000 ! kg = 42547 newldg = 14131 Ewald sum = 0.236242928290D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 429) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 18.06 8 1 2 8 m_XC_cal_potential 0.03700 16.30 3 2 3 11 betar_dot_Psi 0.03700 16.30 12 3 4 13 m_ES_WF_in_Rspace(1) 0.03400 14.98 42 4 5 26 m_Force_term_drv_of_flmt 0.01600 7.05 1 5 6 16 evolve_WFs_in_subspace 0.01400 6.17 2 6 7 10 modified_gram_schmidt 0.01300 5.73 4 7 8 12 energy_eigen_values 0.01100 4.85 4 8 9 29 m_ES_wf_extrpl 0.00800 3.52 1 9 10 22 m_CD_softpart 0.00700 3.08 1 10 Total cputime of ( 429 )-th iteration 0.22700 / 89.302 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 430 4 3 1 ---- TOTAL ENERGY FOR 430 -TH ITER= -78.604980301569 edel = -0.307190D-05 : SOLVER = SUBMAT + PKOSUGI KI= 29.897169840746 HA= 311.052734700801 XC= -23.787209404865 LO= -649.337873397488 NL= 17.327269668767 EW= 236.242928290471 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 430) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06300 23.68 6 1 2 17 decide_correction_vector 0.05700 21.43 6 2 3 15 m_ES_Vnonlocal_W 0.04100 15.41 8 3 4 13 m_ES_WF_in_Rspace(1) 0.03900 14.66 54 4 5 20 prepare_Hloc_phi 0.03700 13.91 6 5 6 11 betar_dot_Psi 0.03000 11.28 10 6 7 8 m_XC_cal_potential 0.02400 9.02 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.26 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00900 3.38 6 9 10 22 m_CD_softpart 0.00800 3.01 1 10 Total cputime of ( 430 )-th iteration 0.26600 / 89.568 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 431 4 3 2 ---- TOTAL ENERGY FOR 431 -TH ITER= -78.604993441295 edel = -0.131397D-04 : SOLVER = SUBMAT + PKOSUGI KI= 29.897785640720 HA= 311.054823248954 XC= -23.787411726974 LO= -649.340916592677 NL= 17.327797698211 EW= 236.242928290471 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 432 4 3 3 ---- TOTAL ENERGY FOR 432 -TH ITER= -78.604997639963 edel = -0.419867D-05 : SOLVER = SUBMAT + RMM3 KI= 29.898258140091 HA= 311.058220555958 XC= -23.787573284763 LO= -649.344878202721 NL= 17.328046861001 EW= 236.242928290471 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 432) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04300 26.22 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03200 19.51 36 2 3 11 betar_dot_Psi 0.03100 18.90 10 3 4 8 m_XC_cal_potential 0.02400 14.63 2 4 5 16 evolve_WFs_in_subspace 0.01200 7.32 2 5 6 22 m_CD_softpart 0.00700 4.27 1 6 7 12 energy_eigen_values 0.00600 3.66 2 7 8 10 modified_gram_schmidt 0.00300 1.83 2 8 9 23 m_CD_hardpart 0.00100 0.61 1 9 Total cputime of ( 432 )-th iteration 0.16400 / 90.000 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 433 4 3 4 ---- TOTAL ENERGY FOR 433 -TH ITER= -78.604999006793 edel = -0.136683D-05 : SOLVER = SUBMAT + RMM3 KI= 29.898779953434 HA= 311.062629925053 XC= -23.787765065146 LO= -649.349836318616 NL= 17.328264208012 EW= 236.242928290471 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 434 4 3 5 ---- TOTAL ENERGY FOR 434 -TH ITER= -78.604999394420 edel = -0.387626D-06 : SOLVER = SUBMAT + RMM3 KI= 29.899172244192 HA= 311.065516256140 XC= -23.787902060827 LO= -649.353177585330 NL= 17.328463460934 EW= 236.242928290471 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 435 4 3 6 ---- TOTAL ENERGY FOR 435 -TH ITER= -78.604999414138 edel = -0.197180D-07 : SOLVER = SUBMAT + RMM3 KI= 29.899208073249 HA= 311.065561833519 XC= -23.787915982337 LO= -649.353242282362 NL= 17.328460653322 EW= 236.242928290471 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 436 4 3 7 ---- TOTAL ENERGY FOR 436 -TH ITER= -78.604999438084 edel = -0.239464D-07 : SOLVER = SUBMAT + RMM3 KI= 29.899224681341 HA= 311.066383643063 XC= -23.787919947358 LO= -649.354100653240 NL= 17.328484547639 EW= 236.242928290471 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 437 4 3 8 ---- TOTAL ENERGY FOR 437 -TH ITER= -78.604999455258 edel = -0.171735D-07 : SOLVER = SUBMAT + RMM3 KI= 29.899240021422 HA= 311.067561724167 XC= -23.787923138328 LO= -649.355295706617 NL= 17.328489353627 EW= 236.242928290471 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 438 4 3 9 ---- TOTAL ENERGY FOR 438 -TH ITER= -78.604999463333 edel = -0.807587D-08 : SOLVER = SUBMAT + RMM3 KI= 29.899268566123 HA= 311.068461115142 XC= -23.787932993194 LO= -649.356228410148 NL= 17.328503968273 EW= 236.242928290471 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 439 4 3 10 ---- TOTAL ENERGY FOR 439 -TH ITER= -78.604999468759 edel = -0.542524D-08 : SOLVER = SUBMAT + RMM3 KI= 29.899290202789 HA= 311.069423075192 XC= -23.787941688132 LO= -649.357212980563 NL= 17.328513631485 EW= 236.242928290471 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 440 4 3 11 ---- TOTAL ENERGY FOR 440 -TH ITER= -78.604999470919 edel = -0.216018D-08 : SOLVER = SUBMAT + RMM3 KI= 29.899299087224 HA= 311.069800728774 XC= -23.787944586748 LO= -649.357599455000 NL= 17.328516464361 EW= 236.242928290471 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 441 4 3 12 ---- TOTAL ENERGY FOR 441 -TH ITER= -78.604999471085 edel = -0.166338D-09 : SOLVER = SUBMAT + RMM3 KI= 29.899301093464 HA= 311.069620459097 XC= -23.787945777623 LO= -649.357421386286 NL= 17.328517849793 EW= 236.242928290471 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1663D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.187820100415D-02 at the iteration_ionic of 3 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 3 441 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 2 8.607755 5.426410 10.582293 -0.001581 0.000000 0.001013 0.001878 !forc 2 12 5.799948 1.808803 36.557842 0.001581 0.000000 -0.001013 0.001878 !forc 3 4 10.632083 1.808803 9.072297 0.000827 0.000000 0.000295 0.000878 !forc 4 14 3.775619 5.426410 38.067838 -0.000827 0.000000 -0.000295 0.000878 !forc 5 1 4.483263 5.426410 11.993393 -0.000068 0.000000 0.000682 0.000685 !forc 6 11 9.924439 1.808803 35.146742 0.000068 0.000000 -0.000682 0.000685 !forc 7 6 7.091466 1.808803 6.150663 0.000134 0.000000 0.000444 0.000463 !forc 8 16 7.316236 5.426410 40.989472 -0.000134 0.000000 -0.000444 0.000463 !forc 9 7 0.036374 5.426410 4.205162 -0.000411 0.000000 -0.000155 0.000439 !forc 10 17 -0.062611 1.808803 42.943033 0.000411 0.000000 0.000155 0.000439 F_ENF = ./nfefn.data , newly opened !! kqnmditer_p = 6 <> max. optimal force obtained from the BFGS update : 0.0018782010 ! iteration_ionic = 4 alf = 2.166667 aamin = 13.000000 ! kg = 42547 newldg = 14131 Ewald sum = 0.236210874816D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 441) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04300 19.37 8 1 2 8 m_XC_cal_potential 0.03600 16.22 3 2 3 11 betar_dot_Psi 0.03600 16.22 12 3 4 13 m_ES_WF_in_Rspace(1) 0.03200 14.41 42 4 5 26 m_Force_term_drv_of_flmt 0.01600 7.21 1 5 6 16 evolve_WFs_in_subspace 0.01400 6.31 2 6 7 12 energy_eigen_values 0.01200 5.41 4 7 8 29 m_ES_wf_extrpl 0.00800 3.60 1 8 9 22 m_CD_softpart 0.00700 3.15 1 9 10 10 modified_gram_schmidt 0.00600 2.70 4 10 Total cputime of ( 441 )-th iteration 0.22200 / 91.537 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 442 4 4 1 ---- TOTAL ENERGY FOR 442 -TH ITER= -78.605009620713 edel = -0.101496D-04 : SOLVER = SUBMAT + PKOSUGI KI= 29.898570603695 HA= 311.039185458185 XC= -23.787662198205 LO= -649.294217680587 NL= 17.328239380540 EW= 236.210874815659 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 442) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06000 22.56 6 1 2 17 decide_correction_vector 0.05500 20.68 6 2 3 15 m_ES_Vnonlocal_W 0.04400 16.54 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04300 16.17 54 4 5 20 prepare_Hloc_phi 0.03900 14.66 6 5 6 11 betar_dot_Psi 0.03000 11.28 10 6 7 8 m_XC_cal_potential 0.02400 9.02 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.26 2 8 9 22 m_CD_softpart 0.00800 3.01 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.26 6 10 Total cputime of ( 442 )-th iteration 0.26600 / 91.803 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 443 4 4 2 ---- TOTAL ENERGY FOR 443 -TH ITER= -78.605009642542 edel = -0.218295D-07 : SOLVER = SUBMAT + PKOSUGI KI= 29.898543607757 HA= 311.037679059277 XC= -23.787652751562 LO= -649.292727835002 NL= 17.328273461328 EW= 236.210874815659 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 444 4 4 3 ---- TOTAL ENERGY FOR 444 -TH ITER= -78.605009650634 edel = -0.809183D-08 : SOLVER = SUBMAT + RMM3 KI= 29.898554137876 HA= 311.038046944067 XC= -23.787656383426 LO= -649.293116242695 NL= 17.328287077885 EW= 236.210874815659 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 8 Subroutines ( 444) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04300 26.22 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03000 18.29 36 2 3 11 betar_dot_Psi 0.03000 18.29 10 3 4 8 m_XC_cal_potential 0.02400 14.63 2 4 5 16 evolve_WFs_in_subspace 0.01200 7.32 2 5 6 22 m_CD_softpart 0.00700 4.27 1 6 7 12 energy_eigen_values 0.00600 3.66 2 7 8 10 modified_gram_schmidt 0.00400 2.44 2 8 Total cputime of ( 444 )-th iteration 0.16400 / 92.237 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 445 4 4 4 ---- TOTAL ENERGY FOR 445 -TH ITER= -78.605009655522 edel = -0.488743D-08 : SOLVER = SUBMAT + RMM3 KI= 29.898562258504 HA= 311.038425493082 XC= -23.787658706448 LO= -649.293506712112 NL= 17.328293195793 EW= 236.210874815659 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 446 4 4 5 ---- TOTAL ENERGY FOR 446 -TH ITER= -78.605009659501 edel = -0.397921D-08 : SOLVER = SUBMAT + RMM3 KI= 29.898577593353 HA= 311.039053252349 XC= -23.787664086923 LO= -649.294162881303 NL= 17.328311647365 EW= 236.210874815659 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 447 4 4 6 ---- TOTAL ENERGY FOR 447 -TH ITER= -78.605009660482 edel = -0.980819D-09 : SOLVER = SUBMAT + RMM3 KI= 29.898576898556 HA= 311.038991070284 XC= -23.787663777984 LO= -649.294100970835 NL= 17.328312303837 EW= 236.210874815659 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.9808D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.154349211056D-02 at the iteration_ionic of 4 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 4 447 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 2 8.606173 5.426410 10.583307 -0.001284 0.000000 0.000857 0.001543 !forc 2 12 5.801529 1.808803 36.556828 0.001284 0.000000 -0.000857 0.001543 !forc 3 11 9.924506 1.808803 35.146060 0.000231 0.000000 -0.000706 0.000743 !forc 4 1 4.483196 5.426410 11.994075 -0.000231 0.000000 0.000706 0.000743 !forc 5 4 10.632911 1.808803 9.072592 0.000612 0.000000 0.000397 0.000730 !forc 6 14 3.774792 5.426410 38.067543 -0.000612 0.000000 -0.000397 0.000730 !forc 7 6 7.091600 1.808803 6.151107 0.000160 0.000000 0.000426 0.000455 !forc 8 16 7.316102 5.426410 40.989029 -0.000160 0.000000 -0.000426 0.000455 !forc 9 7 0.035964 5.426410 4.205006 -0.000381 0.000000 -0.000148 0.000408 !forc 10 17 -0.062200 1.808803 42.943188 0.000381 0.000000 0.000148 0.000408 F_ENF = ./nfefn.data , newly opened max. optimal force obtained from the BFGS update : 0.0126489400 ! iteration_ionic = 5 alf = 2.166667 aamin = 13.000000 ! kg = 42547 newldg = 14131 Ewald sum = 0.235955342585D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 447) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04300 19.55 8 1 2 11 betar_dot_Psi 0.03700 16.82 12 2 3 8 m_XC_cal_potential 0.03600 16.36 3 3 4 13 m_ES_WF_in_Rspace(1) 0.03100 14.09 42 4 5 26 m_Force_term_drv_of_flmt 0.01600 7.27 1 5 6 16 evolve_WFs_in_subspace 0.01200 5.45 2 6 7 12 energy_eigen_values 0.01100 5.00 4 7 8 10 modified_gram_schmidt 0.00700 3.18 4 8 9 22 m_CD_softpart 0.00700 3.18 1 9 10 29 m_ES_wf_extrpl 0.00700 3.18 1 10 Total cputime of ( 447 )-th iteration 0.22000 / 92.785 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 448 4 5 1 ---- TOTAL ENERGY FOR 448 -TH ITER= -78.605047592915 edel = -0.379324D-04 : SOLVER = SUBMAT + PKOSUGI KI= 29.892762287294 HA= 310.791206452808 XC= -23.785365240040 LO= -648.785781853326 NL= 17.326788175182 EW= 235.955342585166 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 448) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06000 22.56 6 1 2 17 decide_correction_vector 0.05500 20.68 6 2 3 15 m_ES_Vnonlocal_W 0.04700 17.67 8 3 4 13 m_ES_WF_in_Rspace(1) 0.03900 14.66 54 4 5 20 prepare_Hloc_phi 0.03900 14.66 6 5 6 11 betar_dot_Psi 0.03300 12.41 10 6 7 8 m_XC_cal_potential 0.02400 9.02 2 7 8 16 evolve_WFs_in_subspace 0.01200 4.51 2 8 9 22 m_CD_softpart 0.00800 3.01 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.26 6 10 Total cputime of ( 448 )-th iteration 0.26600 / 93.051 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 449 4 5 2 ---- TOTAL ENERGY FOR 449 -TH ITER= -78.605047650893 edel = -0.579783D-07 : SOLVER = SUBMAT + PKOSUGI KI= 29.892700746011 HA= 310.789473110508 XC= -23.785346739565 LO= -648.783984136414 NL= 17.326766783401 EW= 235.955342585166 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 450 4 5 3 ---- TOTAL ENERGY FOR 450 -TH ITER= -78.605047662996 edel = -0.121036D-07 : SOLVER = SUBMAT + RMM3 KI= 29.892674771833 HA= 310.789375874486 XC= -23.785337921654 LO= -648.783857005476 NL= 17.326754032648 EW= 235.955342585166 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 8 Subroutines ( 450) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04400 26.67 8 1 2 11 betar_dot_Psi 0.03300 20.00 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 16.97 36 3 4 8 m_XC_cal_potential 0.02500 15.15 2 4 5 16 evolve_WFs_in_subspace 0.01200 7.27 2 5 6 22 m_CD_softpart 0.00800 4.85 1 6 7 12 energy_eigen_values 0.00500 3.03 2 7 8 10 modified_gram_schmidt 0.00300 1.82 2 8 Total cputime of ( 450 )-th iteration 0.16500 / 93.482 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 451 4 5 4 ---- TOTAL ENERGY FOR 451 -TH ITER= -78.605047669243 edel = -0.624649D-08 : SOLVER = SUBMAT + RMM3 KI= 29.892657611722 HA= 310.789487109926 XC= -23.785331446922 LO= -648.783950455580 NL= 17.326746926444 EW= 235.955342585166 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 452 4 5 5 ---- TOTAL ENERGY FOR 452 -TH ITER= -78.605047671116 edel = -0.187271D-08 : SOLVER = SUBMAT + RMM3 KI= 29.892649294779 HA= 310.789977590241 XC= -23.785328343978 LO= -648.784428434171 NL= 17.326739636847 EW= 235.955342585166 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1873D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.134542275188D-02 at the iteration_ionic of 5 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 5 452 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.481493 5.426410 11.999708 -0.001112 0.000000 0.000757 0.001345 !forc 2 11 9.926209 1.808803 35.140428 0.001112 0.000000 -0.000757 0.001345 !forc 3 4 10.638000 1.808803 9.075680 -0.000718 0.000000 0.000951 0.001191 !forc 4 14 3.769702 5.426410 38.064455 0.000718 0.000000 -0.000951 0.001191 !forc 5 6 7.092857 1.808803 6.154529 0.000302 0.000000 0.000375 0.000482 !forc 6 16 7.314845 5.426410 40.985606 -0.000302 0.000000 -0.000375 0.000482 !forc 7 2 8.595637 5.426410 10.590305 0.000461 0.000000 -0.000135 0.000480 !forc 8 12 5.812066 1.808803 36.549830 -0.000461 0.000000 0.000135 0.000480 !forc 9 8 7.243167 5.426410 3.579082 -0.000261 0.000000 0.000344 0.000432 !forc 10 18 7.164535 1.808803 43.561053 0.000261 0.000000 -0.000344 0.000432 F_ENF = ./nfefn.data , newly opened max. optimal force obtained from the BFGS update : 0.0029793447 ! iteration_ionic = 6 alf = 2.166667 aamin = 13.000000 ! kg = 42547 newldg = 14131 Ewald sum = 0.235856606626D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 452) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 17.67 8 1 2 8 m_XC_cal_potential 0.03900 16.81 3 2 3 11 betar_dot_Psi 0.03800 16.38 12 3 4 13 m_ES_WF_in_Rspace(1) 0.03100 13.36 42 4 5 26 m_Force_term_drv_of_flmt 0.01600 6.90 1 5 6 16 evolve_WFs_in_subspace 0.01400 6.03 2 6 7 22 m_CD_softpart 0.01100 4.74 1 7 8 12 energy_eigen_values 0.01000 4.31 4 8 9 29 m_ES_wf_extrpl 0.00800 3.45 1 9 10 10 modified_gram_schmidt 0.00700 3.02 4 10 Total cputime of ( 452 )-th iteration 0.23200 / 93.878 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 453 4 6 1 ---- TOTAL ENERGY FOR 453 -TH ITER= -78.605057573379 edel = -0.990226D-05 : SOLVER = SUBMAT + PKOSUGI KI= 29.890414767987 HA= 310.693893082573 XC= -23.784434874679 LO= -648.587757364231 NL= 17.326220189139 EW= 235.856606625832 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 453) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06100 22.93 6 1 2 17 decide_correction_vector 0.05700 21.43 6 2 3 15 m_ES_Vnonlocal_W 0.04500 16.92 8 3 4 13 m_ES_WF_in_Rspace(1) 0.03800 14.29 54 4 5 20 prepare_Hloc_phi 0.03800 14.29 6 5 6 11 betar_dot_Psi 0.03500 13.16 10 6 7 8 m_XC_cal_potential 0.02400 9.02 2 7 8 16 evolve_WFs_in_subspace 0.01200 4.51 2 8 9 22 m_CD_softpart 0.00800 3.01 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.26 6 10 Total cputime of ( 453 )-th iteration 0.26600 / 94.145 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 454 4 6 2 ---- TOTAL ENERGY FOR 454 -TH ITER= -78.605057597204 edel = -0.238250D-07 : SOLVER = SUBMAT + PKOSUGI KI= 29.890446152199 HA= 310.694572895472 XC= -23.784444664913 LO= -648.588455664249 NL= 17.326217058456 EW= 235.856606625832 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 455 4 6 3 ---- TOTAL ENERGY FOR 455 -TH ITER= -78.605057601941 edel = -0.473673D-08 : SOLVER = SUBMAT + RMM3 KI= 29.890454186704 HA= 310.694661413408 XC= -23.784447361797 LO= -648.588551716436 NL= 17.326219250349 EW= 235.856606625832 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 455) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04300 26.22 8 1 2 11 betar_dot_Psi 0.03200 19.51 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02500 15.24 36 3 4 8 m_XC_cal_potential 0.02300 14.02 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.54 2 5 6 22 m_CD_softpart 0.00700 4.27 1 6 7 12 energy_eigen_values 0.00500 3.05 2 7 8 10 modified_gram_schmidt 0.00300 1.83 2 8 9 24 m_CD_convergence_check 0.00100 0.61 1 9 Total cputime of ( 455 )-th iteration 0.16400 / 94.575 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 456 4 6 4 ---- TOTAL ENERGY FOR 456 -TH ITER= -78.605057603681 edel = -0.173995D-08 : SOLVER = SUBMAT + RMM3 KI= 29.890457221896 HA= 310.694630815413 XC= -23.784448504443 LO= -648.588524232829 NL= 17.326220470451 EW= 235.856606625832 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1740D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.138741264208D-02 at the iteration_ionic of 6 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 6 456 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.479920 5.426410 12.001991 -0.001192 0.000000 0.000710 0.001387 !forc 2 11 9.927782 1.808803 35.138144 0.001192 0.000000 -0.000710 0.001387 !forc 3 4 10.638654 1.808803 9.077473 -0.000851 0.000000 0.000980 0.001298 !forc 4 14 3.769049 5.426410 38.062662 0.000851 0.000000 -0.000980 0.001298 !forc 5 12 5.814470 1.808803 36.548071 -0.000684 0.000000 0.000262 0.000732 !forc 6 2 8.593232 5.426410 10.592064 0.000684 0.000000 -0.000262 0.000732 !forc 7 8 7.242313 5.426410 3.579594 -0.000242 0.000000 0.000402 0.000469 !forc 8 18 7.165389 1.808803 43.560541 0.000242 0.000000 -0.000402 0.000469 !forc 9 16 7.314199 5.426410 40.984288 -0.000289 0.000000 -0.000358 0.000460 !forc 10 6 7.093503 1.808803 6.155847 0.000289 0.000000 0.000358 0.000460 F_ENF = ./nfefn.data , newly opened max. optimal force obtained from the BFGS update : 0.0213772486 ! iteration_ionic = 7 alf = 2.166667 aamin = 13.000000 ! kg = 42547 newldg = 14131 Ewald sum = 0.235139316437D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 456) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 18.72 8 1 2 8 m_XC_cal_potential 0.03600 16.44 3 2 3 11 betar_dot_Psi 0.03600 16.44 12 3 4 13 m_ES_WF_in_Rspace(1) 0.03200 14.61 42 4 5 26 m_Force_term_drv_of_flmt 0.01600 7.31 1 5 6 16 evolve_WFs_in_subspace 0.01400 6.39 2 6 7 12 energy_eigen_values 0.01100 5.02 4 7 8 29 m_ES_wf_extrpl 0.00800 3.65 1 8 9 22 m_CD_softpart 0.00700 3.20 1 9 10 10 modified_gram_schmidt 0.00600 2.74 4 10 Total cputime of ( 456 )-th iteration 0.21900 / 94.794 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 457 4 7 1 ---- TOTAL ENERGY FOR 457 -TH ITER= -78.605113682178 edel = -0.560785D-04 : SOLVER = SUBMAT + PKOSUGI KI= 29.874782747096 HA= 309.999634503687 XC= -23.778106131558 LO= -647.163354067248 NL= 17.322612828434 EW= 235.139316437409 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 457) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06100 22.85 6 1 2 17 decide_correction_vector 0.05800 21.72 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04100 15.36 54 3 4 15 m_ES_Vnonlocal_W 0.04100 15.36 8 4 5 20 prepare_Hloc_phi 0.03800 14.23 6 5 6 11 betar_dot_Psi 0.03200 11.99 10 6 7 8 m_XC_cal_potential 0.02500 9.36 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.24 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.62 6 9 10 22 m_CD_softpart 0.00700 2.62 1 10 Total cputime of ( 457 )-th iteration 0.26700 / 95.061 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 458 4 7 2 ---- TOTAL ENERGY FOR 458 -TH ITER= -78.605113847041 edel = -0.164863D-06 : SOLVER = SUBMAT + PKOSUGI KI= 29.874698910312 HA= 309.997428386039 XC= -23.778084152007 LO= -647.161080958916 NL= 17.322607530122 EW= 235.139316437409 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 459 4 7 3 ---- TOTAL ENERGY FOR 459 -TH ITER= -78.605113885586 edel = -0.385444D-07 : SOLVER = SUBMAT + RMM3 KI= 29.874676515775 HA= 309.996640397975 XC= -23.778077974289 LO= -647.160270071916 NL= 17.322600809461 EW= 235.139316437409 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 459) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04300 26.22 8 1 2 11 betar_dot_Psi 0.03000 18.29 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 17.07 36 3 4 8 m_XC_cal_potential 0.02400 14.63 2 4 5 16 evolve_WFs_in_subspace 0.01300 7.93 2 5 6 22 m_CD_softpart 0.00700 4.27 1 6 7 12 energy_eigen_values 0.00600 3.66 2 7 8 10 modified_gram_schmidt 0.00400 2.44 2 8 9 23 m_CD_hardpart 0.00100 0.61 1 9 Total cputime of ( 459 )-th iteration 0.16400 / 95.491 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 460 4 7 4 ---- TOTAL ENERGY FOR 460 -TH ITER= -78.605113926230 edel = -0.406440D-07 : SOLVER = SUBMAT + RMM3 KI= 29.874645173968 HA= 309.995646734317 XC= -23.778065530005 LO= -647.159240107811 NL= 17.322583365891 EW= 235.139316437409 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 461 4 7 5 ---- TOTAL ENERGY FOR 461 -TH ITER= -78.605114023481 edel = -0.972512D-07 : SOLVER = SUBMAT + RMM3 KI= 29.874557142196 HA= 309.992068261028 XC= -23.778031174350 LO= -647.155549256330 NL= 17.322524566566 EW= 235.139316437409 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 462 4 7 6 ---- TOTAL ENERGY FOR 462 -TH ITER= -78.605114084182 edel = -0.607012D-07 : SOLVER = SUBMAT + RMM3 KI= 29.874490623942 HA= 309.988767220178 XC= -23.778006581408 LO= -647.152174237903 NL= 17.322492453599 EW= 235.139316437409 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 463 4 7 7 ---- TOTAL ENERGY FOR 463 -TH ITER= -78.605114095168 edel = -0.109861D-07 : SOLVER = SUBMAT + RMM3 KI= 29.874459445315 HA= 309.986838736723 XC= -23.777996323528 LO= -647.150214081366 NL= 17.322481690279 EW= 235.139316437409 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 464 4 7 8 ---- TOTAL ENERGY FOR 464 -TH ITER= -78.605114096208 edel = -0.104032D-08 : SOLVER = SUBMAT + RMM3 KI= 29.874457040551 HA= 309.986971267975 XC= -23.777995557739 LO= -647.150342878354 NL= 17.322479593949 EW= 235.139316437409 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1040D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.140358361909D-02 at the iteration_ionic of 7 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 7 464 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 2 8.579616 5.426410 10.602671 0.001270 0.000000 -0.000597 0.001404 !forc 2 12 5.828086 1.808803 36.537464 -0.001270 0.000000 0.000597 0.001404 !forc 3 4 10.640541 1.808803 9.091733 -0.001060 0.000000 0.000802 0.001329 !forc 4 14 3.767161 5.426410 38.048402 0.001060 0.000000 -0.000802 0.001329 !forc 5 1 4.466458 5.426410 12.018598 -0.001153 0.000000 0.000221 0.001174 !forc 6 11 9.941244 1.808803 35.121538 0.001153 0.000000 -0.000221 0.001174 !forc 7 8 7.236157 5.426410 3.584155 -0.000073 0.000000 0.000698 0.000701 !forc 8 18 7.171545 1.808803 43.555980 0.000073 0.000000 -0.000698 0.000701 !forc 9 15 -0.133141 5.426410 40.289608 0.000466 0.000000 -0.000335 0.000574 !forc 10 5 0.106905 1.808803 6.858586 -0.000466 0.000000 0.000335 0.000574 F_ENF = ./nfefn.data , newly opened max. optimal force obtained from the BFGS update : 0.0134797302 ! iteration_ionic = 8 alf = 2.166667 aamin = 13.000000 ! kg = 42547 newldg = 14131 Ewald sum = 0.234710897782D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 464) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04500 20.55 8 1 2 11 betar_dot_Psi 0.03900 17.81 12 2 3 8 m_XC_cal_potential 0.03600 16.44 3 3 4 13 m_ES_WF_in_Rspace(1) 0.03300 15.07 42 4 5 26 m_Force_term_drv_of_flmt 0.01600 7.31 1 5 6 16 evolve_WFs_in_subspace 0.01400 6.39 2 6 7 12 energy_eigen_values 0.01000 4.57 4 7 8 22 m_CD_softpart 0.00800 3.65 1 8 9 29 m_ES_wf_extrpl 0.00800 3.65 1 9 10 10 modified_gram_schmidt 0.00400 1.83 4 10 Total cputime of ( 464 )-th iteration 0.21900 / 96.369 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 465 4 8 1 ---- TOTAL ENERGY FOR 465 -TH ITER= -78.605140519436 edel = -0.264232D-04 : SOLVER = SUBMAT + PKOSUGI KI= 29.865035546616 HA= 309.556291036509 XC= -23.774172465074 LO= -646.283458259532 NL= 17.320265840343 EW= 234.710897781703 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 465) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06100 22.85 6 1 2 17 decide_correction_vector 0.05700 21.35 6 2 3 15 m_ES_Vnonlocal_W 0.04300 16.10 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04200 15.73 54 4 5 20 prepare_Hloc_phi 0.03900 14.61 6 5 6 11 betar_dot_Psi 0.03000 11.24 10 6 7 8 m_XC_cal_potential 0.02300 8.61 2 7 8 16 evolve_WFs_in_subspace 0.01300 4.87 2 8 9 22 m_CD_softpart 0.00800 3.00 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.62 6 10 Total cputime of ( 465 )-th iteration 0.26700 / 96.635 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 466 4 8 2 ---- TOTAL ENERGY FOR 466 -TH ITER= -78.605140578268 edel = -0.588327D-07 : SOLVER = SUBMAT + PKOSUGI KI= 29.865050198434 HA= 309.556760614967 XC= -23.774179280813 LO= -646.283952307633 NL= 17.320282415074 EW= 234.710897781703 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 467 4 8 3 ---- TOTAL ENERGY FOR 467 -TH ITER= -78.605140596580 edel = -0.183115D-07 : SOLVER = SUBMAT + RMM3 KI= 29.865055617310 HA= 309.557226162720 XC= -23.774181317314 LO= -646.284428740203 NL= 17.320289899203 EW= 234.710897781703 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 467) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.00 8 1 2 11 betar_dot_Psi 0.03400 20.73 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02600 15.85 36 3 4 8 m_XC_cal_potential 0.02400 14.63 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.54 2 5 6 22 m_CD_softpart 0.00700 4.27 1 6 7 12 energy_eigen_values 0.00400 2.44 2 7 8 10 modified_gram_schmidt 0.00300 1.83 2 8 9 25 m_CD_mix_pulay 0.00100 0.61 1 9 Total cputime of ( 467 )-th iteration 0.16400 / 97.066 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 468 4 8 4 ---- TOTAL ENERGY FOR 468 -TH ITER= -78.605140614770 edel = -0.181907D-07 : SOLVER = SUBMAT + RMM3 KI= 29.865074953403 HA= 309.557897619170 XC= -23.774189216957 LO= -646.285121332956 NL= 17.320299580867 EW= 234.710897781703 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 469 4 8 5 ---- TOTAL ENERGY FOR 469 -TH ITER= -78.605140649034 edel = -0.342639D-07 : SOLVER = SUBMAT + RMM3 KI= 29.865118624821 HA= 309.559901446982 XC= -23.774206025040 LO= -646.287176437846 NL= 17.320323960346 EW= 234.710897781703 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 470 4 8 6 ---- TOTAL ENERGY FOR 470 -TH ITER= -78.605140670466 edel = -0.214316D-07 : SOLVER = SUBMAT + RMM3 KI= 29.865164276780 HA= 309.562351300729 XC= -23.774222895351 LO= -646.289679096371 NL= 17.320347962044 EW= 234.710897781703 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 471 4 8 7 ---- TOTAL ENERGY FOR 471 -TH ITER= -78.605140673853 edel = -0.338738D-08 : SOLVER = SUBMAT + RMM3 KI= 29.865180483234 HA= 309.563432440059 XC= -23.774228368736 LO= -646.290778889176 NL= 17.320355879062 EW= 234.710897781703 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 472 4 8 8 ---- TOTAL ENERGY FOR 472 -TH ITER= -78.605140674156 edel = -0.302194D-09 : SOLVER = SUBMAT + RMM3 KI= 29.865182729879 HA= 309.563414655510 XC= -23.774229160139 LO= -646.290762776549 NL= 17.320356095440 EW= 234.710897781703 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.3022D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.990168216074D-03 at the iteration_ionic of 8 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 8 472 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 5 0.107488 1.808803 6.857652 -0.000769 0.000000 0.000624 0.000990 !forc 2 15 -0.133725 5.426410 40.290542 0.000769 0.000000 -0.000624 0.000990 !forc 3 12 5.833323 1.808803 36.532729 -0.000880 0.000000 0.000380 0.000958 !forc 4 2 8.574379 5.426410 10.607406 0.000880 0.000000 -0.000380 0.000958 !forc 5 14 3.768097 5.426410 38.039101 0.000661 0.000000 -0.000445 0.000797 !forc 6 4 10.639605 1.808803 9.101034 -0.000661 0.000000 0.000445 0.000797 !forc 7 8 7.232611 5.426410 3.587749 0.000032 0.000000 0.000752 0.000752 !forc 8 18 7.175092 1.808803 43.552386 -0.000032 0.000000 -0.000752 0.000752 !forc 9 1 4.457023 5.426410 12.028224 -0.000682 0.000000 -0.000157 0.000700 !forc 10 11 9.950679 1.808803 35.111911 0.000682 0.000000 0.000157 0.000700 STRESS TENSOR KI 0.0040008421 0.0000000000 0.0000041389 0.0000000000 0.0040339822 0.0000000000 0.0000041389 0.0000000000 0.0040961053 STRESS TENSOR G1 -0.0004024558 -0.0000000000 -0.0000041191 -0.0000000000 -0.0004008528 -0.0000000000 -0.0000041191 -0.0000000000 -0.0004129674 STRESS TENSOR G2 0.0002847922 0.0000000000 0.0000027430 0.0000000000 0.0002846927 0.0000000000 0.0000027430 0.0000000000 0.0002912033 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0013614741 -0.0000000000 -0.0000000000 -0.0000000000 -0.0013614741 -0.0000000000 -0.0000000000 -0.0000000000 -0.0013614741 STRESS TENSOR XC -0.0014791377 -0.0000000000 -0.0000013762 -0.0000000000 -0.0014776343 -0.0000000000 -0.0000013762 -0.0000000000 -0.0014832382 STRESS TENSOR LO -0.1269126781 -0.0000000000 0.0008097585 -0.0000000000 -0.1288659617 0.0000000000 0.0008097585 0.0000000000 0.1227133484 STRESS TENSOR HA 0.0613796068 0.0000000000 -0.0002380630 0.0000000000 0.0621971053 -0.0000000000 -0.0002380630 -0.0000000000 -0.0607064925 STRESS TENSOR NL 0.0049312239 0.0000000000 -0.0000487342 0.0000000000 0.0049357528 0.0000000000 -0.0000487342 0.0000000000 0.0048969162 STRESS TENSOR EW 0.0580424156 0.0000000000 -0.0005290060 0.0000000000 0.0591568925 -0.0000000000 -0.0005290060 -0.0000000000 -0.0695307337 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000377274 -0.0000000000 -0.0000032820 -0.0000000000 -0.0000198632 -0.0000000000 -0.0000032820 -0.0000000000 -0.0000140946 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000377274 -0.0000000000 -0.0000032820 -0.0000000000 -0.0000198632 -0.0000000000 -0.0000032820 -0.0000000000 -0.0000140946 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.45702294 5.42640960 12.02822434 0.3092515 0.7500000 0.2551681 !ion 2 8.57437932 5.42640960 10.60740640 0.5944521 0.7500000 0.2250817 !ion 3 3.90485798 1.80880320 9.30097242 0.2708918 0.2500000 0.1973173 !ion 4 10.63960470 1.80880320 9.10103377 0.7374753 0.2500000 0.1931564 !ion 5 0.10748819 1.80880320 6.85765214 0.0077113 0.2500000 0.1454502 !ion 6 7.10131717 1.80880320 6.17105217 0.4922256 0.2500000 0.1309704 !ion 7 0.02122757 5.42640960 4.19943093 0.0016326 0.7500000 0.0890690 !ion 8 7.23261052 5.42640960 3.58774884 0.5012221 0.7500000 0.0761808 !ion 9 3.42680975 5.42640960 1.28703174 0.2374630 0.7500000 0.0273382 !ion 10 11.03680638 5.42640960 1.30627344 0.7646933 0.7500000 0.0278364 !ion 11 9.95067918 1.80880320 35.11191087 0.6907485 0.2500000 0.7448319 !ion 12 5.83332279 1.80880320 36.53272882 0.4055479 0.2500000 0.7749183 !ion 13 10.50284414 5.42640960 37.83916279 0.7291082 0.7500000 0.8026827 !ion 14 3.76809741 5.42640960 38.03910144 0.2625247 0.7500000 0.8068436 !ion 15 -0.13372456 5.42640960 40.29054228 -0.0077113 0.7500000 0.8545498 !ion 16 7.30638495 5.42640960 40.96908304 0.5077744 0.7500000 0.8690296 !ion 17 -0.04746395 1.80880320 42.94876348 -0.0016326 0.2500000 0.9109310 !ion 18 7.17509160 1.80880320 43.55238637 0.4987779 0.2500000 0.9238192 !ion 19 10.98089236 1.80880320 45.85310347 0.7625370 0.2500000 0.9726618 !ion 20 3.37089573 1.80880320 45.83386177 0.2353067 0.2500000 0.9721636 tag_diis_history hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.04456469 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 -0.004550 0.008293 0.015099 0.061202 0.072354 0.090092 ik = 2 0.019490 0.034182 0.040217 0.088233 0.089603 0.119220 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07900 3 1 2 15 m_ES_Vnonlocal_W 0.04300 8 2 3 11 betar_dot_Psi 0.03000 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02800 36 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01200 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00600 2 8 9 10 modified_gram_schmidt 0.00400 2 9 10 23 m_CD_hardpart 0.00100 1 10 11 28 m_Force_term_Elocal_and_Epc 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.309252 0.750000 0.255168 4.4570 5.4264 12.0282 1 1 1 !** 2 0.594452 0.750000 0.225082 8.5744 5.4264 10.6074 1 1 1 !** 3 0.270892 0.250000 0.197317 3.9049 1.8088 9.3010 1 1 1 !** 4 0.737475 0.250000 0.193156 10.6396 1.8088 9.1010 1 1 1 !** 5 0.007711 0.250000 0.145450 0.1075 1.8088 6.8577 1 1 1 !** 6 0.492226 0.250000 0.130970 7.1013 1.8088 6.1711 1 1 1 !** 7 0.001633 0.750000 0.089069 0.0212 5.4264 4.1994 1 1 1 !** 8 0.501222 0.750000 0.076181 7.2326 5.4264 3.5877 1 1 1 !** 9 0.237463 0.750000 0.027338 3.4268 5.4264 1.2870 1 1 1 !** 10 0.764693 0.750000 0.027836 11.0368 5.4264 1.3063 1 1 1 !** 11 0.690748 0.250000 0.744832 9.9507 1.8088 35.1119 1 1 1 !** 12 0.405548 0.250000 0.774918 5.8333 1.8088 36.5327 1 1 1 !** 13 0.729108 0.750000 0.802683 10.5028 5.4264 37.8392 1 1 1 !** 14 0.262525 0.750000 0.806844 3.7681 5.4264 38.0391 1 1 1 !** 15 -0.007711 0.750000 0.854550 -0.1337 5.4264 40.2905 1 1 1 !** 16 0.507774 0.750000 0.869030 7.3064 5.4264 40.9691 1 1 1 !** 17 -0.001633 0.250000 0.910931 -0.0475 1.8088 42.9488 1 1 1 !** 18 0.498778 0.250000 0.923819 7.1751 1.8088 43.5524 1 1 1 !** 19 0.762537 0.250000 0.972662 10.9809 1.8088 45.8531 1 1 1 !** 20 0.235307 0.250000 0.972164 3.3709 1.8088 45.8339 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.4339384926 0.0000000000 -0.0080592044 b_vector 0.0000000000 7.2352128052 -0.0000000000 c_vector -0.0262363774 -0.0000000000 47.1481944157 -- stress tensor obtained from iteration_unit_cell 4 -- -0.0000377274 -0.0000000000 -0.0000032820 -0.0000000000 -0.0000198632 -0.0000000000 -0.0000032820 -0.0000000000 -0.0000140946 -- current cps and pos -- 4.4570229401 5.4264096039 12.0282243366 0.3092515345 0.7500000000 0.2551681312 8.5743793208 5.4264096039 10.6074063954 0.5944520724 0.7500000000 0.2250817309 3.9048579753 1.8088032013 9.3009724172 0.2708917507 0.2500000000 0.1973173248 10.6396047035 1.8088032013 9.1010337705 0.7374752521 0.2500000000 0.1931564368 0.1074881869 1.8088032013 6.8576521382 0.0077112891 0.2500000000 0.1454501995 7.1013171701 1.8088032013 6.1710521712 0.4922255532 0.2500000000 0.1309704262 0.0212275731 5.4264096039 4.1994309349 0.0016325705 0.7500000000 0.0890690332 7.2326105176 5.4264096039 3.5877488392 0.5012221183 0.7500000000 0.0761808238 3.4268097514 5.4264096039 1.2870317431 0.2374630464 0.7500000000 0.0273381732 11.0368063806 5.4264096039 1.3062734442 0.7646933450 0.7500000000 0.0278364056 9.9506791751 1.8088032013 35.1119108747 0.6907484655 0.2500000000 0.7448318688 5.8333227944 1.8088032013 36.5327288160 0.4055479276 0.2500000000 0.7749182691 10.5028441399 5.4264096039 37.8391627942 0.7291082493 0.7500000000 0.8026826752 3.7680974117 5.4264096039 38.0391014408 0.2625247479 0.7500000000 0.8068435632 -0.1337245643 5.4264096039 40.2905422775 -0.0077112891 0.7500000000 0.8545498005 7.3063849451 5.4264096039 40.9690830402 0.5077744468 0.7500000000 0.8690295738 -0.0474639505 1.8088032013 42.9487634808 -0.0016325705 0.2500000000 0.9109309668 7.1750915976 1.8088032013 43.5523863721 0.4987778817 0.2500000000 0.9238191762 10.9808923639 1.8088032013 45.8531034682 0.7625369536 0.2500000000 0.9726618268 3.3708957346 1.8088032013 45.8338617672 0.2353066550 0.2500000000 0.9721635944 -- max. stress : 0.0000377274 -- -- force acting on the unit cell -- a_vector -0.0005445279 -0.0000000000 -0.0000472586 b_vector 0.0000000000 -0.0001437144 0.0000000000 c_vector -0.0001537504 0.0000000000 -0.0006644475 -- BFGS force acting on the unit cell -- a_vector -0.0541391060 0.0000000000 -0.0055748137 b_vector 0.0000000000 -0.0144143797 0.0000000000 c_vector -0.0181483889 -0.0000000000 -0.0658557275 max: 0.0658557275 -- new lattice -- a_vector 14.3797993866 0.0000000000 -0.0136340181 b_vector 0.0000000000 7.2207984255 -0.0000000000 c_vector -0.0443847662 -0.0000000000 47.0823386883 -- new cps and pos -- 4.4356494480 5.4155988191 12.0096960340 0.3092515345 0.7500000000 0.2551681312 8.5381113463 5.4155988191 10.5892695147 0.5944520724 0.7500000000 0.2250817309 3.8866111466 1.8051996064 9.2864677702 0.2708917507 0.2500000000 0.1973173248 10.5961729746 1.8051996064 9.0842020258 0.7374752521 0.2500000000 0.1931564368 0.1044310179 1.8051996064 6.8480304205 0.0077112891 0.2500000000 0.1454501995 7.0722916165 1.8051996064 6.1596829527 0.4922255532 0.2500000000 0.1309704262 0.0195227277 5.4155988191 4.1935561277 0.0016325705 0.7500000000 0.0890690332 7.2040922410 5.4155988191 3.5799376758 0.5012221183 0.7500000000 0.0761808238 3.4134575705 5.4155988191 1.2839075556 0.2374630464 0.7500000000 0.0273381732 10.9949013807 5.4155988191 1.3001772345 0.7646933450 0.7500000000 0.0278364056 9.8997651723 1.8051996064 35.0590086362 0.6907484655 0.2500000000 0.7448318688 5.7973032741 1.8051996064 36.4794351555 0.4055479276 0.2500000000 0.7749182691 10.4488034738 5.4155988191 37.7822369001 0.7291082493 0.7500000000 0.8026826752 3.7392416458 5.4155988191 37.9845026444 0.2625247479 0.7500000000 0.8068435632 -0.1488157841 5.4155988191 40.2343082678 -0.0077112891 0.7500000000 0.8545498005 7.2631230039 5.4155988191 40.9090217175 0.5077744468 0.7500000000 0.8690295738 -0.0639074940 1.8051996064 42.8887825606 -0.0016325705 0.2500000000 0.9109309668 7.1313223794 1.8051996064 43.4887669945 0.4987778817 0.2500000000 0.9238191762 10.9219570499 1.8051996064 45.7847971146 0.7625369536 0.2500000000 0.9726618268 3.3405132397 1.8051996064 45.7685274357 0.2353066550 0.2500000000 0.9721635944 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4369 -0.0000 0.0001 14.3798 0.0000 -0.0444 0.0000 0.8702 0.0000 0.0000 7.2208 -0.0000 0.0004 0.0000 0.1335 -0.0136 -0.0000 47.0823 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.37981 a2= 7.22080 a3= 47.08236 a.u. a = 90.00000 b = 90.10834 g = 90.00000 deg. axis angle 18.83032 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4369 -0.0000 0.0001 14.3798 0.0000 -0.0444 0.0000 0.8702 0.0000 0.0000 7.2208 -0.0000 0.0004 0.0000 0.1335 -0.0136 -0.0000 47.0823 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.435649448 5.415598819 12.009696034 0.000000000 2 8.538111346 5.415598819 10.589269515 0.000000000 3 3.886611147 1.805199606 9.286467770 0.000000000 4 10.596172975 1.805199606 9.084202026 0.000000000 5 0.104431018 1.805199606 6.848030421 0.000000000 6 7.072291616 1.805199606 6.159682953 0.000000000 7 0.019522728 5.415598819 4.193556128 0.000000000 8 7.204092241 5.415598819 3.579937676 0.000000000 9 3.413457571 5.415598819 1.283907556 0.000000000 10 10.994901381 5.415598819 1.300177235 0.000000000 11 9.899765172 1.805199606 35.059008636 0.000000000 12 5.797303274 1.805199606 36.479435156 0.000000000 13 10.448803474 5.415598819 37.782236900 0.000000000 14 3.739241646 5.415598819 37.984502644 0.000000000 15 -0.148815784 5.415598819 40.234308268 0.000000000 16 7.263123004 5.415598819 40.909021717 0.000000000 17 -0.063907494 1.805199606 42.888782561 0.000000000 18 7.131322379 1.805199606 43.488766994 0.000000000 19 10.921957050 1.805199606 45.784797115 0.000000000 20 3.340513240 1.805199606 45.768527436 0.000000000 === Symmetrized internal coordinates === 1 0.309251534 0.750000000 0.255168131 2 0.594452072 0.750000000 0.225081731 3 0.270891751 0.250000000 0.197317325 4 0.737475252 0.250000000 0.193156437 5 0.007711289 0.250000000 0.145450200 6 0.492225553 0.250000000 0.130970426 7 0.001632570 0.750000000 0.089069033 8 0.501222118 0.750000000 0.076180824 9 0.237463046 0.750000000 0.027338173 10 0.764693345 0.750000000 0.027836406 11 0.690748466 0.250000000 0.744831869 12 0.405547928 0.250000000 0.774918269 13 0.729108249 0.750000000 0.802682675 14 0.262524748 0.750000000 0.806843563 15 -0.007711289 0.750000000 0.854549800 16 0.507774447 0.750000000 0.869029574 17 -0.001632570 0.250000000 0.910930967 18 0.498777882 0.250000000 0.923819176 19 0.762536954 0.250000000 0.972661827 20 0.235306655 0.250000000 0.972163594 === Lattice parameters === a ,b ,c = 14.37980585 7.22079843 47.08235961 Bohr alpha,beta,gamma = 90.00000000 90.10833724 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 3.6104 0.0000 1.0000 0.0000 0.5000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 3.6104 -0.0000 -1.0000 -0.0000 0.5000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 60 KNXP,KNYP,KNZP = 19 10 60 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 60 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5305 42263 42263 !pwBS kgp_reduced = 42263 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 42263 !kgp = 42263 !kgp_reduced = 42263 !|| ista_kngp, iend_kngp = 1, 2114, mp_kngp = 2114, kngp = 42263 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 646 n_rGpv = 19 10 60 mmdim = 38 20 120 !pwBS: g_list size = 38 20 120 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 52303040 51632704 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 54292224 51636224 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1092 -0.3263 0.0666 -0.2500 -0.3750 0.5000 0.5000 2 -0.1092 -0.1088 0.0666 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5308 5308 6533 !# JJT(=sum(iba)) = 10560 MEAN GRV = 3.99983555 !# pwbs kg_gamma = 0 ! iba( 1) = 5252, nbase( 5252, 1) = 6533 ! iba( 2) = 5308, nbase( 5308, 2) = 5973 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2114, mp_kgpm = 2114, kgpm = 42263 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5252 <> !|| ik = 2 iba( 2) = 5308 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.001953053277 !PP TOTAL ENERGY CORRECTION FROM PS = -0.1953053277D-02 alf = 2.166667 aamin = 13.000000 ! kg = 42263 newldg = 14039 Ewald sum = 0.235887853515D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.90100 1 1 2 8 m_XC_cal_potential 0.09400 4 2 3 15 m_ES_Vnonlocal_W 0.04300 8 3 4 11 betar_dot_Psi 0.03400 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03300 42 5 6 2 m_PP_vanderbilt_type 0.01700 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 16 evolve_WFs_in_subspace 0.01200 2 8 9 12 energy_eigen_values 0.01200 4 9 10 4 m_PP_local_part 0.01100 1 10 11 10 modified_gram_schmidt 0.00700 4 11 12 22 m_CD_softpart 0.00700 1 12 13 23 m_CD_hardpart 0.00100 1 13 14 28 m_Force_term_Elocal_and_Epc 0.00100 1 14 15 30 m_CD_wd_chgq 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 473 5 1 1 ---- TOTAL ENERGY FOR 473 -TH ITER= -46.510188277841 edel = 0.320950D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.108348936715 HA= 228.813733627925 XC= -21.721493115012 LO= -557.929001914758 NL= 17.330370672779 EW= 235.887853514510 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1541, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 473) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06400 24.33 6 1 2 17 decide_correction_vector 0.05500 20.91 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 16.35 54 3 4 20 prepare_Hloc_phi 0.03900 14.83 6 4 5 15 m_ES_Vnonlocal_W 0.03700 14.07 8 5 6 11 betar_dot_Psi 0.02300 8.75 10 6 7 8 m_XC_cal_potential 0.02300 8.75 2 7 8 16 evolve_WFs_in_subspace 0.01600 6.08 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.56 6 9 10 22 m_CD_softpart 0.00800 3.04 1 10 Total cputime of ( 473 )-th iteration 0.26300 / 99.256 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 474 5 1 2 ---- TOTAL ENERGY FOR 474 -TH ITER= -75.826067301832 edel = -0.293159D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.680339789357 HA= 331.487800235227 XC= -24.185199820778 LO= -672.444555493395 NL= 20.747694473247 EW= 235.887853514510 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 191, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 475 5 1 3 ---- TOTAL ENERGY FOR 475 -TH ITER= -77.521606940999 edel = -0.169554D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.564354320062 HA= 332.574673924380 XC= -24.324557491605 LO= -672.818442438705 NL= 19.594511230358 EW= 235.887853514510 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 476 5 1 4 ---- TOTAL ENERGY FOR 476 -TH ITER= -78.157596820026 edel = -0.635990D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.157993101189 HA= 325.544544680662 XC= -24.243306730616 LO= -665.426538018226 NL= 18.921856632454 EW= 235.887853514510 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 477 5 1 5 ---- TOTAL ENERGY FOR 477 -TH ITER= -78.440234068495 edel = -0.282637D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.289212466132 HA= 321.042774654119 XC= -23.936920574647 LO= -659.404601436699 NL= 17.681447308090 EW= 235.887853514510 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 478 5 1 6 ---- TOTAL ENERGY FOR 478 -TH ITER= -78.476269069920 edel = -0.360350D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.223591103568 HA= 320.155805070685 XC= -23.913320185947 LO= -658.395075583944 NL= 17.564877011208 EW= 235.887853514510 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 479 5 1 7 ---- TOTAL ENERGY FOR 479 -TH ITER= -78.511531720259 edel = -0.352627D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.216202690117 HA= 318.906432368025 XC= -23.912146411169 LO= -657.066449356901 NL= 17.456575475160 EW= 235.887853514510 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 480 5 1 8 ---- TOTAL ENERGY FOR 480 -TH ITER= -78.522613381234 edel = -0.110817D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.191192440298 HA= 318.452188044299 XC= -23.902693457230 LO= -656.581163180693 NL= 17.430009257582 EW= 235.887853514510 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 481 5 1 9 ---- TOTAL ENERGY FOR 481 -TH ITER= -78.570746274775 edel = -0.481329D-01 : SOLVER = SUBMAT + RMM3 KI= 30.108151325380 HA= 315.662315126054 XC= -23.870873387251 LO= -653.772597258676 NL= 17.414404405208 EW= 235.887853514510 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 974, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 481) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 20.37 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02800 17.28 36 2 3 11 betar_dot_Psi 0.02500 15.43 10 3 4 8 m_XC_cal_potential 0.02400 14.81 2 4 5 10 modified_gram_schmidt 0.01500 9.26 2 5 6 16 evolve_WFs_in_subspace 0.01500 9.26 2 6 7 22 m_CD_softpart 0.00700 4.32 1 7 8 12 energy_eigen_values 0.00500 3.09 2 8 9 25 m_CD_mix_pulay 0.00100 0.62 1 9 Total cputime of ( 481 )-th iteration 0.16200 / 101.259 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 482 5 1 10 ---- TOTAL ENERGY FOR 482 -TH ITER= -78.586407576544 edel = -0.156613D-01 : SOLVER = SUBMAT + RMM3 KI= 30.046148836205 HA= 313.931567330355 XC= -23.848207323481 LO= -651.985516532987 NL= 17.381746598855 EW= 235.887853514510 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 376, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 483 5 1 11 ---- TOTAL ENERGY FOR 483 -TH ITER= -78.591856535427 edel = -0.544896D-02 : SOLVER = SUBMAT + RMM3 KI= 30.045421014356 HA= 313.866470920859 XC= -23.847572547908 LO= -651.925724027878 NL= 17.381694590634 EW= 235.887853514510 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2708, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 484 5 1 12 ---- TOTAL ENERGY FOR 484 -TH ITER= -78.597923356457 edel = -0.606682D-02 : SOLVER = SUBMAT + RMM3 KI= 30.028507260603 HA= 312.697337770010 XC= -23.841017570895 LO= -650.743891980347 NL= 17.373287649663 EW= 235.887853514510 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3433, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 485 5 1 13 ---- TOTAL ENERGY FOR 485 -TH ITER= -78.603141661212 edel = -0.521830D-02 : SOLVER = SUBMAT + RMM3 KI= 30.000917890109 HA= 311.726379500444 XC= -23.829959104513 LO= -649.755256429856 NL= 17.366922968095 EW= 235.887853514510 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4210, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 486 5 1 14 ---- TOTAL ENERGY FOR 486 -TH ITER= -78.604262809796 edel = -0.112115D-02 : SOLVER = SUBMAT + RMM3 KI= 29.982190284930 HA= 311.184418816757 XC= -23.821235358513 LO= -649.196245424165 NL= 17.358755356684 EW= 235.887853514510 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4096, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 487 5 1 15 ---- TOTAL ENERGY FOR 487 -TH ITER= -78.605045376296 edel = -0.782566D-03 : SOLVER = SUBMAT + RMM3 KI= 29.965777768751 HA= 310.937250771344 XC= -23.815541387101 LO= -648.925542935146 NL= 17.345156891345 EW= 235.887853514510 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3379, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 488 5 1 16 ---- TOTAL ENERGY FOR 488 -TH ITER= -78.605009074348 edel = 0.363019D-04 : SOLVER = SUBMAT + RMM3 KI= 29.965673792062 HA= 311.166587761471 XC= -23.815555039349 LO= -649.157932236480 NL= 17.348363133438 EW= 235.887853514510 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 153, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 489 5 1 17 ---- TOTAL ENERGY FOR 489 -TH ITER= -78.605143937090 edel = -0.134863D-03 : SOLVER = SUBMAT + RMM3 KI= 29.959146880638 HA= 311.089574274161 XC= -23.813616039471 LO= -649.073658530309 NL= 17.345555963382 EW= 235.887853514510 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 490 5 1 18 ---- TOTAL ENERGY FOR 490 -TH ITER= -78.605193929668 edel = -0.499926D-04 : SOLVER = SUBMAT + RMM3 KI= 29.954706553140 HA= 311.015281739561 XC= -23.811970505886 LO= -648.994435076716 NL= 17.343369845723 EW= 235.887853514510 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 491 5 1 19 ---- TOTAL ENERGY FOR 491 -TH ITER= -78.605275993005 edel = -0.820633D-04 : SOLVER = SUBMAT + RMM3 KI= 29.952033105267 HA= 310.862015510039 XC= -23.810639186059 LO= -648.839835592965 NL= 17.343296656203 EW= 235.887853514510 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 492 5 1 20 ---- TOTAL ENERGY FOR 492 -TH ITER= -78.605269480802 edel = 0.651220D-05 : SOLVER = SUBMAT + RMM3 KI= 29.949447748601 HA= 310.762666663763 XC= -23.809598092836 LO= -648.737817965799 NL= 17.342178650959 EW= 235.887853514510 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 493 5 1 21 ---- TOTAL ENERGY FOR 493 -TH ITER= -78.605285283381 edel = -0.158026D-04 : SOLVER = SUBMAT + RMM3 KI= 29.951231442942 HA= 310.796929343800 XC= -23.810334120419 LO= -648.774239065091 NL= 17.343273600877 EW= 235.887853514510 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 494 5 1 22 ---- TOTAL ENERGY FOR 494 -TH ITER= -78.605286671378 edel = -0.138800D-05 : SOLVER = SUBMAT + RMM3 KI= 29.951191896524 HA= 310.794355680290 XC= -23.810300836334 LO= -648.771571126653 NL= 17.343184200284 EW= 235.887853514510 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 495 5 1 23 ---- TOTAL ENERGY FOR 495 -TH ITER= -78.605288259717 edel = -0.158834D-05 : SOLVER = SUBMAT + RMM3 KI= 29.951476402562 HA= 310.809558147946 XC= -23.810419473139 LO= -648.787098396661 NL= 17.343341545065 EW= 235.887853514510 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 496 5 1 24 ---- TOTAL ENERGY FOR 496 -TH ITER= -78.605288843462 edel = -0.583745D-06 : SOLVER = SUBMAT + RMM3 KI= 29.951485304128 HA= 310.817558236707 XC= -23.810421153794 LO= -648.795116064247 NL= 17.343351319233 EW= 235.887853514510 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 497 5 1 25 ---- TOTAL ENERGY FOR 497 -TH ITER= -78.605289049229 edel = -0.205766D-06 : SOLVER = SUBMAT + RMM3 KI= 29.951520700883 HA= 310.822608471716 XC= -23.810434493852 LO= -648.800239883069 NL= 17.343402640583 EW= 235.887853514510 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 498 5 1 26 ---- TOTAL ENERGY FOR 498 -TH ITER= -78.605289080441 edel = -0.312121D-07 : SOLVER = SUBMAT + RMM3 KI= 29.951469292932 HA= 310.827362922371 XC= -23.810411890320 LO= -648.804928901490 NL= 17.343365981556 EW= 235.887853514510 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 498) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03400 20.00 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02900 17.06 36 2 3 8 m_XC_cal_potential 0.02400 14.12 2 3 4 11 betar_dot_Psi 0.02300 13.53 10 4 5 16 evolve_WFs_in_subspace 0.02200 12.94 2 5 6 10 modified_gram_schmidt 0.01500 8.82 2 6 7 22 m_CD_softpart 0.00700 4.12 1 7 8 12 energy_eigen_values 0.00600 3.53 2 8 9 23 m_CD_hardpart 0.00100 0.59 1 9 10 25 m_CD_mix_pulay 0.00100 0.59 1 10 Total cputime of ( 498 )-th iteration 0.17000 / 104.026 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 499 5 1 27 ---- TOTAL ENERGY FOR 499 -TH ITER= -78.605289142298 edel = -0.618574D-07 : SOLVER = SUBMAT + RMM3 KI= 29.951505385517 HA= 310.826355894048 XC= -23.810425264367 LO= -648.803962010217 NL= 17.343383338210 EW= 235.887853514510 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 499) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03600 22.09 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02600 15.95 36 2 3 8 m_XC_cal_potential 0.02300 14.11 2 3 4 11 betar_dot_Psi 0.02100 12.88 10 4 5 10 modified_gram_schmidt 0.01500 9.20 2 5 6 16 evolve_WFs_in_subspace 0.01500 9.20 2 6 7 22 m_CD_softpart 0.00700 4.29 1 7 8 12 energy_eigen_values 0.00600 3.68 2 8 9 25 m_CD_mix_pulay 0.00200 1.23 1 9 Total cputime of ( 499 )-th iteration 0.16300 / 104.189 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 500 5 1 28 ---- TOTAL ENERGY FOR 500 -TH ITER= -78.605289178276 edel = -0.359783D-07 : SOLVER = SUBMAT + RMM3 KI= 29.951445815809 HA= 310.824006792245 XC= -23.810401335911 LO= -648.801545044128 NL= 17.343351079198 EW= 235.887853514510 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 501 5 1 29 ---- TOTAL ENERGY FOR 501 -TH ITER= -78.605289193167 edel = -0.148908D-07 : SOLVER = SUBMAT + RMM3 KI= 29.951421324031 HA= 310.823442404075 XC= -23.810391315265 LO= -648.800954608905 NL= 17.343339488387 EW= 235.887853514510 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 502 5 1 30 ---- TOTAL ENERGY FOR 502 -TH ITER= -78.605289203166 edel = -0.999921D-08 : SOLVER = SUBMAT + RMM3 KI= 29.951433793770 HA= 310.822875610689 XC= -23.810395062614 LO= -648.800414175764 NL= 17.343357116242 EW= 235.887853514510 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 503 5 1 31 ---- TOTAL ENERGY FOR 503 -TH ITER= -78.605289207113 edel = -0.394672D-08 : SOLVER = SUBMAT + RMM3 KI= 29.951430924548 HA= 310.822232231753 XC= -23.810393835898 LO= -648.799766574753 NL= 17.343354532727 EW= 235.887853514510 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 504 5 1 32 ---- TOTAL ENERGY FOR 504 -TH ITER= -78.605289209581 edel = -0.246767D-08 : SOLVER = SUBMAT + RMM3 KI= 29.951428957929 HA= 310.822501146377 XC= -23.810392951376 LO= -648.800031596534 NL= 17.343351719512 EW= 235.887853514510 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 505 5 1 33 ---- TOTAL ENERGY FOR 505 -TH ITER= -78.605289211085 edel = -0.150398D-08 : SOLVER = SUBMAT + RMM3 KI= 29.951433063981 HA= 310.822701728265 XC= -23.810394406148 LO= -648.800236349682 NL= 17.343353237989 EW= 235.887853514510 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1504D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.187988311670D-02 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 505 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.435649 5.415599 12.009696 -0.001694 0.000000 0.000816 0.001880 !forc 2 11 9.899765 1.805200 35.059009 0.001694 0.000000 -0.000816 0.001880 !forc 3 2 8.538111 5.415599 10.589270 0.001346 0.000000 -0.000011 0.001346 !forc 4 12 5.797303 1.805200 36.479435 -0.001346 0.000000 0.000011 0.001346 !forc 5 8 7.204092 5.415599 3.579938 0.000224 0.000000 0.001130 0.001152 !forc 6 18 7.131322 1.805200 43.488767 -0.000224 0.000000 -0.001130 0.001152 !forc 7 15 -0.148816 5.415599 40.234308 0.000883 0.000000 -0.000498 0.001014 !forc 8 5 0.104431 1.805200 6.848030 -0.000883 0.000000 0.000498 0.001014 !forc 9 3 3.886611 1.805200 9.286468 0.000145 0.000000 0.000847 0.000859 !forc 10 13 10.448803 5.415599 37.782237 -0.000145 0.000000 -0.000847 0.000859 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 42263 newldg = 14039 Ewald sum = 0.235741241009D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 505) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03700 17.79 8 1 2 8 m_XC_cal_potential 0.03600 17.31 3 2 3 13 m_ES_WF_in_Rspace(1) 0.03400 16.35 42 3 4 11 betar_dot_Psi 0.02700 12.98 12 4 5 10 modified_gram_schmidt 0.01700 8.17 4 5 6 26 m_Force_term_drv_of_flmt 0.01500 7.21 1 6 7 16 evolve_WFs_in_subspace 0.01400 6.73 2 7 8 12 energy_eigen_values 0.01100 5.29 4 8 9 22 m_CD_softpart 0.00700 3.37 1 9 10 25 m_CD_mix_pulay 0.00100 0.48 1 10 Total cputime of ( 505 )-th iteration 0.20800 / 105.209 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 506 5 2 1 ---- TOTAL ENERGY FOR 506 -TH ITER= -78.605330382447 edel = -0.411714D-04 : SOLVER = SUBMAT + PKOSUGI KI= 29.946643926384 HA= 310.667801428943 XC= -23.808461539392 LO= -648.494623969981 NL= 17.342068762387 EW= 235.741241009212 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 506) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06600 25.19 6 1 2 17 decide_correction_vector 0.05700 21.76 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 16.41 54 3 4 20 prepare_Hloc_phi 0.03800 14.50 6 4 5 15 m_ES_Vnonlocal_W 0.03500 13.36 8 5 6 11 betar_dot_Psi 0.02400 9.16 10 6 7 8 m_XC_cal_potential 0.02300 8.78 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.73 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.58 6 9 10 22 m_CD_softpart 0.00800 3.05 1 10 Total cputime of ( 506 )-th iteration 0.26200 / 105.472 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 507 5 2 2 ---- TOTAL ENERGY FOR 507 -TH ITER= -78.605331902783 edel = -0.152034D-05 : SOLVER = SUBMAT + PKOSUGI KI= 29.946843432615 HA= 310.666921077300 XC= -23.808528569970 LO= -648.494061401579 NL= 17.342252549639 EW= 235.741241009212 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 508 5 2 3 ---- TOTAL ENERGY FOR 508 -TH ITER= -78.605332459985 edel = -0.557202D-06 : SOLVER = SUBMAT + RMM3 KI= 29.947012958304 HA= 310.668997201678 XC= -23.808588299102 LO= -648.496336416718 NL= 17.342341086640 EW= 235.741241009212 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 508) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03500 21.74 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02500 15.53 36 2 3 11 betar_dot_Psi 0.02400 14.91 10 3 4 8 m_XC_cal_potential 0.02300 14.29 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.32 2 5 6 10 modified_gram_schmidt 0.01400 8.70 2 6 7 22 m_CD_softpart 0.00700 4.35 1 7 8 12 energy_eigen_values 0.00500 3.11 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 508 )-th iteration 0.16100 / 105.895 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 509 5 2 4 ---- TOTAL ENERGY FOR 509 -TH ITER= -78.605332644352 edel = -0.184366D-06 : SOLVER = SUBMAT + RMM3 KI= 29.947188924483 HA= 310.671502959985 XC= -23.808653341286 LO= -648.499021464731 NL= 17.342409267985 EW= 235.741241009212 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 510 5 2 5 ---- TOTAL ENERGY FOR 510 -TH ITER= -78.605332696847 edel = -0.524953D-07 : SOLVER = SUBMAT + RMM3 KI= 29.947335244921 HA= 310.674189071222 XC= -23.808705834987 LO= -648.501873959938 NL= 17.342481772722 EW= 235.741241009212 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 511 5 2 6 ---- TOTAL ENERGY FOR 511 -TH ITER= -78.605332700568 edel = -0.372071D-08 : SOLVER = SUBMAT + RMM3 KI= 29.947339933235 HA= 310.674480831222 XC= -23.808707664973 LO= -648.502161376119 NL= 17.342474566855 EW= 235.741241009212 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 512 5 2 7 ---- TOTAL ENERGY FOR 512 -TH ITER= -78.605332704417 edel = -0.384939D-08 : SOLVER = SUBMAT + RMM3 KI= 29.947341586872 HA= 310.674816217242 XC= -23.808707698376 LO= -648.502506551039 NL= 17.342482731672 EW= 235.741241009212 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 513 5 2 8 ---- TOTAL ENERGY FOR 513 -TH ITER= -78.605332706669 edel = -0.225216D-08 : SOLVER = SUBMAT + RMM3 KI= 29.947348366305 HA= 310.675200569295 XC= -23.808709433991 LO= -648.502898181886 NL= 17.342484964395 EW= 235.741241009212 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 514 5 2 9 ---- TOTAL ENERGY FOR 514 -TH ITER= -78.605332707510 edel = -0.840544D-09 : SOLVER = SUBMAT + RMM3 KI= 29.947359439966 HA= 310.675518812818 XC= -23.808713346481 LO= -648.503229271902 NL= 17.342490648876 EW= 235.741241009212 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.8405D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.991511091420D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 514 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.430568 5.415599 12.012143 -0.000778 0.000000 0.000615 0.000992 !forc 2 11 9.904846 1.805200 35.056562 0.000778 0.000000 -0.000615 0.000992 !forc 3 5 0.101781 1.805200 6.849525 -0.000476 0.000000 0.000512 0.000698 !forc 4 15 -0.146166 5.415599 40.232814 0.000476 0.000000 -0.000512 0.000698 !forc 5 14 3.738999 5.415599 37.982078 -0.000185 0.000000 -0.000582 0.000611 !forc 6 4 10.596416 1.805200 9.086626 0.000185 0.000000 0.000582 0.000611 !forc 7 8 7.204764 5.415599 3.583327 0.000077 0.000000 0.000573 0.000578 !forc 8 18 7.130651 1.805200 43.485378 -0.000077 0.000000 -0.000573 0.000578 !forc 9 12 5.793266 1.805200 36.479469 -0.000242 0.000000 -0.000511 0.000566 !forc 10 2 8.542149 5.415599 10.589235 0.000242 0.000000 0.000511 0.000566 STRESS TENSOR KI 0.0040439818 0.0000000000 0.0000046721 0.0000000000 0.0040729928 0.0000000000 0.0000046721 0.0000000000 0.0041346264 STRESS TENSOR G1 -0.0004047814 0.0000000000 -0.0000041651 0.0000000000 -0.0004031128 -0.0000000000 -0.0000041651 -0.0000000000 -0.0004152116 STRESS TENSOR G2 0.0002865908 -0.0000000000 0.0000027711 -0.0000000000 0.0002864581 0.0000000000 0.0000027711 0.0000000000 0.0002929412 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0013737590 -0.0000000000 -0.0000000000 -0.0000000000 -0.0013737590 -0.0000000000 -0.0000000000 -0.0000000000 -0.0013737590 STRESS TENSOR XC -0.0014919496 0.0000000000 -0.0000013940 0.0000000000 -0.0014904137 -0.0000000000 -0.0000013940 -0.0000000000 -0.0014960294 STRESS TENSOR LO -0.1283072887 0.0000000000 0.0009170619 0.0000000000 -0.1302599423 0.0000000000 0.0009170619 0.0000000000 0.1240897639 STRESS TENSOR HA 0.0620576758 -0.0000000000 -0.0002879789 -0.0000000000 0.0628731187 -0.0000000000 -0.0002879789 -0.0000000000 -0.0613822005 STRESS TENSOR NL 0.0049745101 -0.0000000000 -0.0000497486 -0.0000000000 0.0049795430 0.0000000000 -0.0000497486 0.0000000000 0.0049401829 STRESS TENSOR EW 0.0586987066 -0.0000000000 -0.0005861306 -0.0000000000 0.0598149899 -0.0000000000 -0.0005861306 -0.0000000000 -0.0702922895 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000243641 -0.0000000000 -0.0000035182 -0.0000000000 -0.0000097115 -0.0000000000 -0.0000035182 -0.0000000000 -0.0000059463 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000243641 -0.0000000000 -0.0000035182 -0.0000000000 -0.0000097115 -0.0000000000 -0.0000035182 -0.0000000000 -0.0000059463 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.43056817 5.41559882 12.01214272 0.3088983 0.7500000 0.2552200 !ion 2 8.54214901 5.41559882 10.58923531 0.5947329 0.7500000 0.2250811 !ion 3 3.88704762 1.80519961 9.28900850 0.2709223 0.2500000 0.1973713 !ion 4 10.59641600 1.80519961 9.08662629 0.7374923 0.2500000 0.1932079 !ion 5 0.10178093 1.80519961 6.84952514 0.0075271 0.2500000 0.1454819 !ion 6 7.07180568 1.80519961 6.15940425 0.4921917 0.2500000 0.1309645 !ion 7 0.02049406 5.41559882 4.19511099 0.0017002 0.7500000 0.0891021 !ion 8 7.20476399 5.41559882 3.58332688 0.5012691 0.7500000 0.0762528 !ion 9 3.41215856 5.41559882 1.28370661 0.2373727 0.7500000 0.0273339 !ion 10 10.99430699 5.41559882 1.29919456 0.7646519 0.7500000 0.0278155 !ion 11 9.90484645 1.80519961 35.05656195 0.6911017 0.2500000 0.7447800 !ion 12 5.79326561 1.80519961 36.47946936 0.4052671 0.2500000 0.7749189 !ion 13 10.44836700 5.41559882 37.77969617 0.7290777 0.7500000 0.8026287 !ion 14 3.73899862 5.41559882 37.98207838 0.2625077 0.7500000 0.8067921 !ion 15 -0.14616570 5.41559882 40.23281355 -0.0075271 0.7500000 0.8545181 !ion 16 7.26360894 5.41559882 40.90930042 0.5078083 0.7500000 0.8690355 !ion 17 -0.06487883 1.80519961 42.88722770 -0.0017002 0.2500000 0.9108979 !ion 18 7.13065063 1.80519961 43.48537779 0.4987309 0.2500000 0.9237472 !ion 19 10.92325606 1.80519961 45.78499806 0.7626273 0.2500000 0.9726661 !ion 20 3.34110763 1.80519961 45.76951011 0.2353481 0.2500000 0.9721845 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.04373669 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 -0.003201 0.009434 0.016306 0.062540 0.073791 0.091377 ik = 2 0.021003 0.035416 0.041555 0.089834 0.091166 0.121213 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.03700 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 36 3 4 11 betar_dot_Psi 0.02100 10 4 5 16 evolve_WFs_in_subspace 0.01500 2 5 6 26 m_Force_term_drv_of_flmt 0.01500 1 6 7 10 modified_gram_schmidt 0.01400 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00600 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 28 m_Force_term_Elocal_and_Epc 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.308898 0.750000 0.255220 4.4306 5.4156 12.0121 1 1 1 !** 2 0.594733 0.750000 0.225081 8.5421 5.4156 10.5892 1 1 1 !** 3 0.270922 0.250000 0.197371 3.8870 1.8052 9.2890 1 1 1 !** 4 0.737492 0.250000 0.193208 10.5964 1.8052 9.0866 1 1 1 !** 5 0.007527 0.250000 0.145482 0.1018 1.8052 6.8495 1 1 1 !** 6 0.492192 0.250000 0.130964 7.0718 1.8052 6.1594 1 1 1 !** 7 0.001700 0.750000 0.089102 0.0205 5.4156 4.1951 1 1 1 !** 8 0.501269 0.750000 0.076253 7.2048 5.4156 3.5833 1 1 1 !** 9 0.237373 0.750000 0.027334 3.4122 5.4156 1.2837 1 1 1 !** 10 0.764652 0.750000 0.027816 10.9943 5.4156 1.2992 1 1 1 !** 11 0.691102 0.250000 0.744780 9.9048 1.8052 35.0566 1 1 1 !** 12 0.405267 0.250000 0.774919 5.7933 1.8052 36.4795 1 1 1 !** 13 0.729078 0.750000 0.802629 10.4484 5.4156 37.7797 1 1 1 !** 14 0.262508 0.750000 0.806792 3.7390 5.4156 37.9821 1 1 1 !** 15 -0.007527 0.750000 0.854518 -0.1462 5.4156 40.2328 1 1 1 !** 16 0.507808 0.750000 0.869036 7.2636 5.4156 40.9093 1 1 1 !** 17 -0.001700 0.250000 0.910898 -0.0649 1.8052 42.8872 1 1 1 !** 18 0.498731 0.250000 0.923747 7.1307 1.8052 43.4854 1 1 1 !** 19 0.762627 0.250000 0.972666 10.9233 1.8052 45.7850 1 1 1 !** 20 0.235348 0.250000 0.972184 3.3411 1.8052 45.7695 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.3797993866 0.0000000000 -0.0136340181 b_vector 0.0000000000 7.2207984255 -0.0000000000 c_vector -0.0443847662 -0.0000000000 47.0823386883 -- stress tensor obtained from iteration_unit_cell 5 -- -0.0000243641 -0.0000000000 -0.0000035182 -0.0000000000 -0.0000097115 -0.0000000000 -0.0000035182 -0.0000000000 -0.0000059463 -- current cps and pos -- 4.4305681695 5.4155988191 12.0121427160 0.3088983323 0.7500000000 0.2552199949 8.5421490136 5.4155988191 10.5892353082 0.5947328579 0.7500000000 0.2250810856 3.8870476182 1.8051996064 9.2890085032 0.2709222704 0.2500000000 0.1973712972 10.5964159959 1.8051996064 9.0866262908 0.7374923112 0.2500000000 0.1932079316 0.1017809308 1.8051996064 6.8495251395 0.0075270946 0.2500000000 0.1454818931 7.0718056821 1.8051996064 6.1594042522 0.4921917421 0.2500000000 0.1309644970 0.0204940631 5.4155988191 4.1951109882 0.0017002211 0.7500000000 0.0891020770 7.2047639878 5.4155988191 3.5833268785 0.5012690551 0.7500000000 0.0762528220 3.4121585631 5.4155988191 1.2837066142 0.2373726976 0.7500000000 0.0273338792 10.9943069949 5.4155988191 1.2991945621 0.7646519457 0.7500000000 0.0278155223 9.9048464509 1.8051996064 35.0565619542 0.6911016677 0.2500000000 0.7447800051 5.7932656068 1.8051996064 36.4794693620 0.4052671421 0.2500000000 0.7749189144 10.4483670022 5.4155988191 37.7796961670 0.7290777296 0.7500000000 0.8026287028 3.7389986244 5.4155988191 37.9820783794 0.2625076888 0.7500000000 0.8067920684 -0.1461656970 5.4155988191 40.2328135488 -0.0075270946 0.7500000000 0.8545181069 7.2636089383 5.4155988191 40.9093004180 0.5078082579 0.7500000000 0.8690355030 -0.0648788293 1.8051996064 42.8872277001 -0.0017002211 0.2500000000 0.9108979230 7.1306506326 1.8051996064 43.4853777917 0.4987309449 0.2500000000 0.9237471780 10.9232560572 1.8051996064 45.7849980560 0.7626273024 0.2500000000 0.9726661208 3.3411076255 1.8051996064 45.7695101081 0.2353480543 0.2500000000 0.9721844777 -- max. stress : 0.0000243641 -- -- force acting on the unit cell -- a_vector -0.0003503033 -0.0000000000 -0.0000505097 b_vector 0.0000000000 -0.0000701250 0.0000000000 c_vector -0.0001645630 0.0000000000 -0.0002798086 -- BFGS force acting on the unit cell -- a_vector -0.0288945088 0.0000000000 -0.0030020260 b_vector 0.0000000000 -0.0076583867 -0.0000000000 c_vector -0.0097731242 -0.0000000000 -0.0349231946 max: 0.0349231946 -- new lattice -- a_vector 14.3509048778 0.0000000000 -0.0166360441 b_vector 0.0000000000 7.2131400388 -0.0000000000 c_vector -0.0541578905 -0.0000000000 47.0474154937 -- new cps and pos -- 4.4191484072 5.4098550291 12.0023022977 0.3088983323 0.7500000000 0.2552199949 8.5227647544 5.4098550291 10.5795893541 0.5947328579 0.7500000000 0.2250810856 3.8772905181 1.8032850097 9.2813023513 0.2709222704 0.2500000000 0.1973712972 10.5732182727 1.8032850097 9.0776648815 0.7374923112 0.2500000000 0.1932079316 0.1001416265 1.8032850097 6.8444218505 0.0075270946 0.2500000000 0.1454818931 7.0563041112 1.8032850097 6.1533529812 0.4921917421 0.2500000000 0.1309644970 0.0195741304 5.4098550291 4.1919941549 0.0017002211 0.7500000000 0.0891020770 7.1895348363 5.4098550291 3.5791590637 0.5012690551 0.7500000000 0.0762528220 3.4050326582 5.4098550291 1.2820394288 0.2373726976 0.7500000000 0.0273338792 10.9719409079 5.4098550291 1.2959276502 0.7646519457 0.7500000000 0.0278155223 9.8775985802 1.8032850097 35.0284771520 0.6911016677 0.2500000000 0.7447800051 5.7739822329 1.8032850097 36.4511900955 0.4052671421 0.2500000000 0.7749189144 10.4194564693 5.4098550291 37.7494770984 0.7290777296 0.7500000000 0.8026287028 3.7235287146 5.4098550291 37.9531145681 0.2625076888 0.7500000000 0.8067920684 -0.1542995169 5.4098550291 40.2029936432 -0.0075270946 0.7500000000 0.8545181069 7.2404428762 5.4098550291 40.8774264685 0.5078082579 0.7500000000 0.8690355030 -0.0737320208 1.8032850097 42.8554213388 -0.0017002211 0.2500000000 0.9108979230 7.1072121510 1.8032850097 43.4516203860 0.4987309449 0.2500000000 0.9237471780 10.8917143291 1.8032850097 45.7487400208 0.7626273024 0.2500000000 0.9726661208 3.3248060794 1.8032850097 45.7348517995 0.2353480543 0.2500000000 0.9721844777 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4378 -0.0000 0.0002 14.3509 0.0000 -0.0542 0.0000 0.8711 0.0000 0.0000 7.2131 -0.0000 0.0005 0.0000 0.1336 -0.0166 -0.0000 47.0474 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.35091 a2= 7.21314 a3= 47.04745 a.u. a = 90.00000 b = 90.13237 g = 90.00000 deg. axis angle 18.80299 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4378 -0.0000 0.0002 14.3509 0.0000 -0.0542 0.0000 0.8711 0.0000 0.0000 7.2131 -0.0000 0.0005 0.0000 0.1336 -0.0166 -0.0000 47.0474 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.419148407 5.409855029 12.002302298 0.000000000 2 8.522764754 5.409855029 10.579589354 0.000000000 3 3.877290518 1.803285010 9.281302351 0.000000000 4 10.573218273 1.803285010 9.077664882 0.000000000 5 0.100141626 1.803285010 6.844421850 0.000000000 6 7.056304111 1.803285010 6.153352981 0.000000000 7 0.019574130 5.409855029 4.191994155 0.000000000 8 7.189534836 5.409855029 3.579159064 0.000000000 9 3.405032658 5.409855029 1.282039429 0.000000000 10 10.971940908 5.409855029 1.295927650 0.000000000 11 9.877598580 1.803285010 35.028477152 0.000000000 12 5.773982233 1.803285010 36.451190096 0.000000000 13 10.419456469 5.409855029 37.749477098 0.000000000 14 3.723528715 5.409855029 37.953114568 0.000000000 15 -0.154299517 5.409855029 40.202993643 0.000000000 16 7.240442876 5.409855029 40.877426468 0.000000000 17 -0.073732021 1.803285010 42.855421339 0.000000000 18 7.107212151 1.803285010 43.451620386 0.000000000 19 10.891714329 1.803285010 45.748740021 0.000000000 20 3.324806079 1.803285010 45.734851799 0.000000000 === Symmetrized internal coordinates === 1 0.308898332 0.750000000 0.255219995 2 0.594732858 0.750000000 0.225081086 3 0.270922270 0.250000000 0.197371297 4 0.737492311 0.250000000 0.193207932 5 0.007527095 0.250000000 0.145481893 6 0.492191742 0.250000000 0.130964497 7 0.001700221 0.750000000 0.089102077 8 0.501269055 0.750000000 0.076252822 9 0.237372698 0.750000000 0.027333879 10 0.764651946 0.750000000 0.027815522 11 0.691101668 0.250000000 0.744780005 12 0.405267142 0.250000000 0.774918914 13 0.729077730 0.750000000 0.802628703 14 0.262507689 0.750000000 0.806792068 15 -0.007527095 0.750000000 0.854518107 16 0.507808258 0.750000000 0.869035503 17 -0.001700221 0.250000000 0.910897923 18 0.498730945 0.250000000 0.923747178 19 0.762627302 0.250000000 0.972666121 20 0.235348054 0.250000000 0.972184478 === Lattice parameters === a ,b ,c = 14.35091452 7.21314004 47.04744667 Bohr alpha,beta,gamma = 90.00000000 90.13237424 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 3.6066 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 3.6066 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 60 KNXP,KNYP,KNZP = 19 10 60 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 60 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5293 42143 42143 !pwBS kgp_reduced = 42143 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 42143 !kgp = 42143 !kgp_reduced = 42143 !|| ista_kngp, iend_kngp = 1, 2108, mp_kngp = 2108, kngp = 42143 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 644 n_rGpv = 19 10 60 mmdim = 38 20 120 !pwBS: g_list size = 38 20 120 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 53680448 54287872 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 53679424 54792128 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1094 -0.3267 0.0666 -0.2500 -0.3750 0.5000 0.5000 2 -0.1094 -0.1089 0.0666 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5292 5292 6529 !# JJT(=sum(iba)) = 10525 MEAN GRV = 3.99975151 !# pwbs kg_gamma = 0 ! iba( 1) = 5233, nbase( 5233, 1) = 6529 ! iba( 2) = 5292, nbase( 5292, 2) = 5977 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2108, mp_kgpm = 2108, kgpm = 42143 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5233 <> !|| ik = 2 iba( 2) = 5292 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.001960518466 !PP TOTAL ENERGY CORRECTION FROM PS = -0.1960518466D-02 alf = 2.166667 aamin = 13.000000 ! kg = 42143 newldg = 13991 Ewald sum = 0.236373310843D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.91900 1 1 2 8 m_XC_cal_potential 0.08900 4 2 3 15 m_ES_Vnonlocal_W 0.03700 8 3 4 13 m_ES_WF_in_Rspace(1) 0.03100 42 4 5 11 betar_dot_Psi 0.02700 12 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 10 modified_gram_schmidt 0.01600 4 7 8 16 evolve_WFs_in_subspace 0.01500 2 8 9 26 m_Force_term_drv_of_flmt 0.01500 1 9 10 12 energy_eigen_values 0.01100 4 10 11 4 m_PP_local_part 0.01100 1 11 12 22 m_CD_softpart 0.00700 1 12 13 25 m_CD_mix_pulay 0.00100 1 13 14 28 m_Force_term_Elocal_and_Epc 0.00100 1 14 15 30 m_CD_wd_chgq 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 515 6 1 1 ---- TOTAL ENERGY FOR 515 -TH ITER= -48.687498139582 edel = 0.299178D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.008700656564 HA= 239.796243593509 XC= -21.877582529043 LO= -571.712637196961 NL= 17.724468561494 EW= 236.373310843297 PC= 0.000000000000 EN= -0.000002068442 PHYSICALLY CORRECT ENERGY = -48.687497105361 ### Warning(4202): Number of <> = 1072, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 515) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.22 6 1 2 17 decide_correction_vector 0.05600 21.46 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.09 54 3 4 15 m_ES_Vnonlocal_W 0.04100 15.71 8 4 5 20 prepare_Hloc_phi 0.04000 15.33 6 5 6 11 betar_dot_Psi 0.03000 11.49 10 6 7 8 m_XC_cal_potential 0.02300 8.81 2 7 8 16 evolve_WFs_in_subspace 0.01300 4.98 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00800 3.07 6 9 10 22 m_CD_softpart 0.00800 3.07 1 10 Total cputime of ( 515 )-th iteration 0.26100 / 108.254 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 516 6 1 2 ---- TOTAL ENERGY FOR 516 -TH ITER= -75.971943479780 edel = -0.272844D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.694587964568 HA= 330.931241658433 XC= -24.228261444071 LO= -672.439597644547 NL= 20.696775142541 EW= 236.373310843297 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 221, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 517 6 1 3 ---- TOTAL ENERGY FOR 517 -TH ITER= -77.752655528401 edel = -0.178071D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.642021364804 HA= 328.692496196215 XC= -24.353398440359 LO= -669.734394368888 NL= 19.627308876530 EW= 236.373310843297 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 518 6 1 4 ---- TOTAL ENERGY FOR 518 -TH ITER= -78.219096533058 edel = -0.466441D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.170914784939 HA= 324.790014727198 XC= -24.250593317058 LO= -665.196326971598 NL= 18.893583400165 EW= 236.373310843297 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 518) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06500 24.16 6 1 2 17 decide_correction_vector 0.05500 20.45 6 2 3 15 m_ES_Vnonlocal_W 0.04500 16.73 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04000 14.87 54 4 5 20 prepare_Hloc_phi 0.03900 14.50 6 5 6 11 betar_dot_Psi 0.03000 11.15 10 6 7 8 m_XC_cal_potential 0.02200 8.18 2 7 8 16 evolve_WFs_in_subspace 0.01300 4.83 2 8 9 22 m_CD_softpart 0.00800 2.97 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.60 6 10 Total cputime of ( 518 )-th iteration 0.26900 / 109.046 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 519 6 1 5 ---- TOTAL ENERGY FOR 519 -TH ITER= -78.433052336427 edel = -0.213956D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.299670789616 HA= 321.909182921553 XC= -23.944350189898 LO= -660.715872839368 NL= 17.645006138373 EW= 236.373310843297 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 520 6 1 6 ---- TOTAL ENERGY FOR 520 -TH ITER= -78.463382087085 edel = -0.303298D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.271384620541 HA= 321.231284269606 XC= -23.933852055663 LO= -659.982648506569 NL= 17.577138741703 EW= 236.373310843297 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 521 6 1 7 ---- TOTAL ENERGY FOR 521 -TH ITER= -78.521418286014 edel = -0.580362D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.270738313988 HA= 319.073986525216 XC= -23.933813583069 LO= -657.798115988297 NL= 17.492475602851 EW= 236.373310843297 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 522 6 1 8 ---- TOTAL ENERGY FOR 522 -TH ITER= -78.540752614885 edel = -0.193343D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.198764155800 HA= 318.156755898460 XC= -23.907588504792 LO= -656.784273905840 NL= 17.422278898191 EW= 236.373310843297 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 372, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 523 6 1 9 ---- TOTAL ENERGY FOR 523 -TH ITER= -78.583647898742 edel = -0.428953D-01 : SOLVER = SUBMAT + RMM3 KI= 30.101930579874 HA= 315.063567503357 XC= -23.871336884522 LO= -653.639699334593 NL= 17.388579393846 EW= 236.373310843297 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1383, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 523) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.47 8 1 2 11 betar_dot_Psi 0.03100 19.25 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 18.01 36 3 4 8 m_XC_cal_potential 0.02400 14.91 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.07 2 5 6 22 m_CD_softpart 0.00700 4.35 1 6 7 10 modified_gram_schmidt 0.00400 2.48 2 7 8 12 energy_eigen_values 0.00400 2.48 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 10 25 m_CD_mix_pulay 0.00100 0.62 1 10 Total cputime of ( 523 )-th iteration 0.16100 / 110.254 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 524 6 1 10 ---- TOTAL ENERGY FOR 524 -TH ITER= -78.594195464162 edel = -0.105476D-01 : SOLVER = SUBMAT + RMM3 KI= 30.054583874799 HA= 313.617082107377 XC= -23.854199732112 LO= -652.156690540723 NL= 17.371717983200 EW= 236.373310843297 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 405, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 525 6 1 11 ---- TOTAL ENERGY FOR 525 -TH ITER= -78.592576464655 edel = 0.161900D-02 : SOLVER = SUBMAT + RMM3 KI= 30.090739010300 HA= 314.296643400979 XC= -23.865953443574 LO= -652.885108104895 NL= 17.397791829237 EW= 236.373310843297 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2428, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 526 6 1 12 ---- TOTAL ENERGY FOR 526 -TH ITER= -78.593603611758 edel = -0.102715D-02 : SOLVER = SUBMAT + RMM3 KI= 30.101164868954 HA= 313.806913217648 XC= -23.868772624848 LO= -652.412282170334 NL= 17.406062253525 EW= 236.373310843297 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3223, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 527 6 1 13 ---- TOTAL ENERGY FOR 527 -TH ITER= -78.601449217626 edel = -0.784561D-02 : SOLVER = SUBMAT + RMM3 KI= 30.065599856734 HA= 312.822146275567 XC= -23.855461657647 LO= -651.401292189528 NL= 17.394247653951 EW= 236.373310843297 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4489, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 528 6 1 14 ---- TOTAL ENERGY FOR 528 -TH ITER= -78.604144222369 edel = -0.269500D-02 : SOLVER = SUBMAT + RMM3 KI= 30.029803594313 HA= 312.042354993597 XC= -23.841232992315 LO= -650.581498087386 NL= 17.373117426125 EW= 236.373310843297 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4214, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 529 6 1 15 ---- TOTAL ENERGY FOR 529 -TH ITER= -78.604957028194 edel = -0.812806D-03 : SOLVER = SUBMAT + RMM3 KI= 29.996805344877 HA= 311.532447380275 XC= -23.828931873060 LO= -650.025163012609 NL= 17.346574289026 EW= 236.373310843297 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3697, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 530 6 1 16 ---- TOTAL ENERGY FOR 530 -TH ITER= -78.605060473485 edel = -0.103445D-03 : SOLVER = SUBMAT + RMM3 KI= 29.994518836679 HA= 311.415644396155 XC= -23.828522955695 LO= -649.912321840647 NL= 17.352310246727 EW= 236.373310843297 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 531 6 1 17 ---- TOTAL ENERGY FOR 531 -TH ITER= -78.605170150534 edel = -0.109677D-03 : SOLVER = SUBMAT + RMM3 KI= 29.998014316976 HA= 311.527060990647 XC= -23.830122904127 LO= -650.028513290730 NL= 17.355079893404 EW= 236.373310843297 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 532 6 1 18 ---- TOTAL ENERGY FOR 532 -TH ITER= -78.605184644564 edel = -0.144940D-04 : SOLVER = SUBMAT + RMM3 KI= 29.997866270631 HA= 311.529314683481 XC= -23.829991564576 LO= -650.031520430124 NL= 17.355835552727 EW= 236.373310843297 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 533 6 1 19 ---- TOTAL ENERGY FOR 533 -TH ITER= -78.605238489292 edel = -0.538447D-04 : SOLVER = SUBMAT + RMM3 KI= 29.996058679680 HA= 311.432259475920 XC= -23.829013185915 LO= -649.934396505697 NL= 17.356542203424 EW= 236.373310843297 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 534 6 1 20 ---- TOTAL ENERGY FOR 534 -TH ITER= -78.605249612961 edel = -0.111237D-04 : SOLVER = SUBMAT + RMM3 KI= 29.994380425217 HA= 311.373668914649 XC= -23.828353261656 LO= -649.873659718518 NL= 17.355403184051 EW= 236.373310843297 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 535 6 1 21 ---- TOTAL ENERGY FOR 535 -TH ITER= -78.605251603687 edel = -0.199073D-05 : SOLVER = SUBMAT + RMM3 KI= 29.993622498456 HA= 311.338215868085 XC= -23.828071219682 LO= -649.837251960746 NL= 17.354922366904 EW= 236.373310843297 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 536 6 1 22 ---- TOTAL ENERGY FOR 536 -TH ITER= -78.605251829747 edel = -0.226061D-06 : SOLVER = SUBMAT + RMM3 KI= 29.993381803846 HA= 311.325607582564 XC= -23.827969053278 LO= -649.824426076954 NL= 17.354843070778 EW= 236.373310843297 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 537 6 1 23 ---- TOTAL ENERGY FOR 537 -TH ITER= -78.605253129664 edel = -0.129992D-05 : SOLVER = SUBMAT + RMM3 KI= 29.993445046509 HA= 311.334662527215 XC= -23.827996893184 LO= -649.833545912252 NL= 17.354871258751 EW= 236.373310843297 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 538 6 1 24 ---- TOTAL ENERGY FOR 538 -TH ITER= -78.605253579521 edel = -0.449857D-06 : SOLVER = SUBMAT + RMM3 KI= 29.993439887276 HA= 311.335856719715 XC= -23.827997179492 LO= -649.834738407107 NL= 17.354874556790 EW= 236.373310843297 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 539 6 1 25 ---- TOTAL ENERGY FOR 539 -TH ITER= -78.605254209399 edel = -0.629878D-06 : SOLVER = SUBMAT + RMM3 KI= 29.993730089353 HA= 311.352457865710 XC= -23.828104268735 LO= -649.851683505529 NL= 17.355034766504 EW= 236.373310843297 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 540 6 1 26 ---- TOTAL ENERGY FOR 540 -TH ITER= -78.605254330848 edel = -0.121449D-06 : SOLVER = SUBMAT + RMM3 KI= 29.993741906475 HA= 311.356258095245 XC= -23.828107434077 LO= -649.855492038873 NL= 17.355034297086 EW= 236.373310843297 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 541 6 1 27 ---- TOTAL ENERGY FOR 541 -TH ITER= -78.605254390783 edel = -0.599349D-07 : SOLVER = SUBMAT + RMM3 KI= 29.993685633923 HA= 311.353704331322 XC= -23.828082495996 LO= -649.852871388075 NL= 17.354998684748 EW= 236.373310843297 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 542 6 1 28 ---- TOTAL ENERGY FOR 542 -TH ITER= -78.605254445355 edel = -0.545722D-07 : SOLVER = SUBMAT + RMM3 KI= 29.993665941116 HA= 311.353031537637 XC= -23.828073924107 LO= -649.852175863747 NL= 17.354987020450 EW= 236.373310843297 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 543 6 1 29 ---- TOTAL ENERGY FOR 543 -TH ITER= -78.605254469362 edel = -0.240069D-07 : SOLVER = SUBMAT + RMM3 KI= 29.993672187644 HA= 311.352875826881 XC= -23.828073194293 LO= -649.852018178236 NL= 17.354978045345 EW= 236.373310843297 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 544 6 1 30 ---- TOTAL ENERGY FOR 544 -TH ITER= -78.605254483865 edel = -0.145032D-07 : SOLVER = SUBMAT + RMM3 KI= 29.993664930982 HA= 311.352205070013 XC= -23.828070172252 LO= -649.851342570379 NL= 17.354977414474 EW= 236.373310843297 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 545 6 1 31 ---- TOTAL ENERGY FOR 545 -TH ITER= -78.605254489511 edel = -0.564671D-08 : SOLVER = SUBMAT + RMM3 KI= 29.993660508380 HA= 311.352079666608 XC= -23.828068224172 LO= -649.851213178094 NL= 17.354975894468 EW= 236.373310843297 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 546 6 1 32 ---- TOTAL ENERGY FOR 546 -TH ITER= -78.605254492651 edel = -0.313943D-08 : SOLVER = SUBMAT + RMM3 KI= 29.993665062840 HA= 311.352551819502 XC= -23.828069992261 LO= -649.851690084878 NL= 17.354977858850 EW= 236.373310843297 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 546) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 23.53 8 1 2 8 m_XC_cal_potential 0.03100 18.24 2 2 3 11 betar_dot_Psi 0.03100 18.24 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02800 16.47 36 4 5 16 evolve_WFs_in_subspace 0.01300 7.65 2 5 6 22 m_CD_softpart 0.00700 4.12 1 6 7 12 energy_eigen_values 0.00500 2.94 2 7 8 10 modified_gram_schmidt 0.00200 1.18 2 8 9 25 m_CD_mix_pulay 0.00200 1.18 1 9 10 23 m_CD_hardpart 0.00100 0.59 1 10 Total cputime of ( 546 )-th iteration 0.17000 / 113.974 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 547 6 1 33 ---- TOTAL ENERGY FOR 547 -TH ITER= -78.605254494737 edel = -0.208594D-08 : SOLVER = SUBMAT + RMM3 KI= 29.993662940488 HA= 311.352294825044 XC= -23.828068848879 LO= -649.851431194019 NL= 17.354976939332 EW= 236.373310843297 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 547) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 24.54 8 1 2 11 betar_dot_Psi 0.03100 19.02 10 2 3 13 m_ES_WF_in_Rspace(1) 0.03000 18.40 36 3 4 8 m_XC_cal_potential 0.02400 14.72 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.20 2 5 6 22 m_CD_softpart 0.00700 4.29 1 6 7 12 energy_eigen_values 0.00500 3.07 2 7 8 10 modified_gram_schmidt 0.00300 1.84 2 8 9 23 m_CD_hardpart 0.00100 0.61 1 9 10 25 m_CD_mix_pulay 0.00100 0.61 1 10 Total cputime of ( 547 )-th iteration 0.16300 / 114.137 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 548 6 1 34 ---- TOTAL ENERGY FOR 548 -TH ITER= -78.605254495859 edel = -0.112210D-08 : SOLVER = SUBMAT + RMM3 KI= 29.993660590303 HA= 311.352277599516 XC= -23.828067931429 LO= -649.851410845412 NL= 17.354975247867 EW= 236.373310843297 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1122D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.174481764863D-02 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 548 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.419148 5.409855 12.002302 -0.001321 0.000000 0.001140 0.001745 !forc 2 11 9.877599 1.803285 35.028477 0.001321 0.000000 -0.001140 0.001745 !forc 3 4 10.573218 1.803285 9.077665 0.000592 0.000000 0.000776 0.000976 !forc 4 14 3.723529 5.409855 37.953115 -0.000592 0.000000 -0.000776 0.000976 !forc 5 12 5.773982 1.803285 36.451190 -0.000506 0.000000 -0.000696 0.000860 !forc 6 2 8.522765 5.409855 10.579589 0.000506 0.000000 0.000696 0.000860 !forc 7 13 10.419456 5.409855 37.749477 0.000093 0.000000 -0.000801 0.000806 !forc 8 3 3.877291 1.803285 9.281302 -0.000093 0.000000 0.000801 0.000806 !forc 9 8 7.189535 5.409855 3.579159 0.000174 0.000000 0.000737 0.000758 !forc 10 18 7.107212 1.803285 43.451620 -0.000174 0.000000 -0.000737 0.000758 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 42143 newldg = 13991 Ewald sum = 0.236152117544D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 548) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04200 20.10 8 1 2 11 betar_dot_Psi 0.03600 17.22 12 2 3 8 m_XC_cal_potential 0.03400 16.27 3 3 4 13 m_ES_WF_in_Rspace(1) 0.03200 15.31 42 4 5 26 m_Force_term_drv_of_flmt 0.01600 7.66 1 5 6 16 evolve_WFs_in_subspace 0.01400 6.70 2 6 7 12 energy_eigen_values 0.01000 4.78 4 7 8 22 m_CD_softpart 0.00700 3.35 1 8 9 10 modified_gram_schmidt 0.00500 2.39 4 9 10 25 m_CD_mix_pulay 0.00200 0.96 1 10 Total cputime of ( 548 )-th iteration 0.20900 / 114.346 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 549 6 2 1 ---- TOTAL ENERGY FOR 549 -TH ITER= -78.605293715264 edel = -0.392194D-04 : SOLVER = SUBMAT + PKOSUGI KI= 29.987002545779 HA= 311.124449056227 XC= -23.825391051819 LO= -649.396482580876 NL= 17.353010771089 EW= 236.152117544336 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 549) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.31 6 1 2 17 decide_correction_vector 0.05600 21.54 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 16.54 54 3 4 15 m_ES_Vnonlocal_W 0.04300 16.54 8 4 5 20 prepare_Hloc_phi 0.03800 14.62 6 5 6 11 betar_dot_Psi 0.03000 11.54 10 6 7 8 m_XC_cal_potential 0.02300 8.85 2 7 8 16 evolve_WFs_in_subspace 0.01200 4.62 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00800 3.08 6 9 10 22 m_CD_softpart 0.00800 3.08 1 10 Total cputime of ( 549 )-th iteration 0.26000 / 114.607 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 550 6 2 2 ---- TOTAL ENERGY FOR 550 -TH ITER= -78.605294926780 edel = -0.121152D-05 : SOLVER = SUBMAT + PKOSUGI KI= 29.987138316265 HA= 311.120891676005 XC= -23.825436037601 LO= -649.393313308801 NL= 17.353306883016 EW= 236.152117544336 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 551 6 2 3 ---- TOTAL ENERGY FOR 551 -TH ITER= -78.605295459408 edel = -0.532628D-06 : SOLVER = SUBMAT + RMM3 KI= 29.987322765715 HA= 311.123885556710 XC= -23.825502073459 LO= -649.396546387279 NL= 17.353427134569 EW= 236.152117544336 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 8 Subroutines ( 551) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04300 26.88 8 1 2 11 betar_dot_Psi 0.03000 18.75 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02600 16.25 36 3 4 8 m_XC_cal_potential 0.02400 15.00 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.12 2 5 6 22 m_CD_softpart 0.00700 4.38 1 6 7 12 energy_eigen_values 0.00400 2.50 2 7 8 10 modified_gram_schmidt 0.00300 1.88 2 8 Total cputime of ( 551 )-th iteration 0.16000 / 115.028 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 552 6 2 4 ---- TOTAL ENERGY FOR 552 -TH ITER= -78.605295663239 edel = -0.203831D-06 : SOLVER = SUBMAT + RMM3 KI= 29.987522253194 HA= 311.127329473812 XC= -23.825574715545 LO= -649.400206011054 NL= 17.353515792018 EW= 236.152117544336 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 553 6 2 5 ---- TOTAL ENERGY FOR 553 -TH ITER= -78.605295739771 edel = -0.765318D-07 : SOLVER = SUBMAT + RMM3 KI= 29.987699301411 HA= 311.131207731578 XC= -23.825638070309 LO= -649.404304486029 NL= 17.353622239243 EW= 236.152117544336 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 554 6 2 6 ---- TOTAL ENERGY FOR 554 -TH ITER= -78.605295746654 edel = -0.688374D-08 : SOLVER = SUBMAT + RMM3 KI= 29.987707570263 HA= 311.131581267524 XC= -23.825640807122 LO= -649.404680423272 NL= 17.353619101616 EW= 236.152117544336 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 555 6 2 7 ---- TOTAL ENERGY FOR 555 -TH ITER= -78.605295749503 edel = -0.284803D-08 : SOLVER = SUBMAT + RMM3 KI= 29.987713991974 HA= 311.131877696162 XC= -23.825642609449 LO= -649.404993047255 NL= 17.353630674730 EW= 236.152117544336 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 556 6 2 8 ---- TOTAL ENERGY FOR 556 -TH ITER= -78.605295751446 edel = -0.194348D-08 : SOLVER = SUBMAT + RMM3 KI= 29.987720867896 HA= 311.132257827239 XC= -23.825644262091 LO= -649.405381367312 NL= 17.353633638486 EW= 236.152117544336 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1943D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.119155448859D-02 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 556 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.414526 5.409855 12.006293 -0.000716 0.000000 0.000952 0.001192 !forc 2 11 9.882221 1.803285 35.024486 0.000716 0.000000 -0.000952 0.001192 !forc 3 2 8.524534 5.409855 10.582026 -0.000044 0.000000 0.000869 0.000870 !forc 4 12 5.772213 1.803285 36.448753 0.000044 0.000000 -0.000869 0.000870 !forc 5 4 10.575291 1.803285 9.080379 0.000247 0.000000 0.000738 0.000778 !forc 6 14 3.721456 5.409855 37.950400 -0.000247 0.000000 -0.000738 0.000778 !forc 7 13 10.419782 5.409855 37.746674 0.000172 0.000000 -0.000617 0.000641 !forc 8 3 3.876965 1.803285 9.284106 -0.000172 0.000000 0.000617 0.000641 !forc 9 6 7.055630 1.803285 6.154002 -0.000120 0.000000 0.000550 0.000563 !forc 10 16 7.241117 5.409855 40.876777 0.000120 0.000000 -0.000550 0.000563 F_ENF = ./nfefn.data , newly opened CG2: F_parallel = 0.003742 0.002539 CG2: alpha(force ) = 10.8858325214438 CG2: Alpha = 10.8858325214 CG2: Next step is iter_CG = 1 and iter_linmin = 3 ! iteration_ionic = 3 alf = 2.166667 aamin = 13.000000 ! kg = 42143 newldg = 13991 Ewald sum = 0.235685774512D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 556) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04200 19.53 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03600 16.74 42 2 3 11 betar_dot_Psi 0.03600 16.74 12 3 4 8 m_XC_cal_potential 0.03500 16.28 3 4 5 26 m_Force_term_drv_of_flmt 0.01700 7.91 1 5 6 16 evolve_WFs_in_subspace 0.01200 5.58 2 6 7 12 energy_eigen_values 0.01200 5.58 4 7 8 29 m_ES_wf_extrpl 0.00800 3.72 1 8 9 22 m_CD_softpart 0.00700 3.26 1 9 10 10 modified_gram_schmidt 0.00500 2.33 4 10 Total cputime of ( 556 )-th iteration 0.21500 / 115.885 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 557 6 3 1 ---- TOTAL ENERGY FOR 557 -TH ITER= -78.605296323540 edel = -0.572094D-06 : SOLVER = SUBMAT + PKOSUGI KI= 29.972301189096 HA= 310.638165907618 XC= -23.819512523427 LO= -648.430351514203 NL= 17.348326105341 EW= 235.685774512034 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 557) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 21.89 6 1 2 17 decide_correction_vector 0.05600 21.13 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 16.60 54 3 4 15 m_ES_Vnonlocal_W 0.04400 16.60 8 4 5 20 prepare_Hloc_phi 0.04000 15.09 6 5 6 11 betar_dot_Psi 0.03000 11.32 10 6 7 8 m_XC_cal_potential 0.02400 9.06 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.66 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00800 3.02 6 9 10 22 m_CD_softpart 0.00700 2.64 1 10 Total cputime of ( 557 )-th iteration 0.26500 / 116.150 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 558 6 3 2 ---- TOTAL ENERGY FOR 558 -TH ITER= -78.605317342117 edel = -0.210186D-04 : SOLVER = SUBMAT + PKOSUGI KI= 29.972838416372 HA= 310.619993835640 XC= -23.819680199521 LO= -648.413757408779 NL= 17.349513502137 EW= 235.685774512034 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 559 6 3 3 ---- TOTAL ENERGY FOR 559 -TH ITER= -78.605326696666 edel = -0.935455D-05 : SOLVER = SUBMAT + RMM3 KI= 29.973605364903 HA= 310.632091029169 XC= -23.819952374267 LO= -648.426847771758 NL= 17.350002543253 EW= 235.685774512034 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 559) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.47 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03100 19.25 36 2 3 11 betar_dot_Psi 0.03100 19.25 10 3 4 8 m_XC_cal_potential 0.02400 14.91 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.70 2 5 6 22 m_CD_softpart 0.00700 4.35 1 6 7 12 energy_eigen_values 0.00600 3.73 2 7 8 10 modified_gram_schmidt 0.00200 1.24 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 559 )-th iteration 0.16100 / 116.572 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 560 6 3 4 ---- TOTAL ENERGY FOR 560 -TH ITER= -78.605330292252 edel = -0.359559D-05 : SOLVER = SUBMAT + RMM3 KI= 29.974425457278 HA= 310.646567859837 XC= -23.820250930233 LO= -648.442214263064 NL= 17.350367071897 EW= 235.685774512034 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 561 6 3 5 ---- TOTAL ENERGY FOR 561 -TH ITER= -78.605331654491 edel = -0.136224D-05 : SOLVER = SUBMAT + RMM3 KI= 29.975154680977 HA= 310.663168857584 XC= -23.820512388695 LO= -648.459730056376 NL= 17.350812739986 EW= 235.685774512034 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 562 6 3 6 ---- TOTAL ENERGY FOR 562 -TH ITER= -78.605331768570 edel = -0.114080D-06 : SOLVER = SUBMAT + RMM3 KI= 29.975199384311 HA= 310.664877293627 XC= -23.820527834503 LO= -648.461460372636 NL= 17.350805248598 EW= 235.685774512034 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 563 6 3 7 ---- TOTAL ENERGY FOR 563 -TH ITER= -78.605331815699 edel = -0.471284D-07 : SOLVER = SUBMAT + RMM3 KI= 29.975226643834 HA= 310.666090724315 XC= -23.820535725703 LO= -648.462743238493 NL= 17.350855268315 EW= 235.685774512034 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 564 6 3 8 ---- TOTAL ENERGY FOR 564 -TH ITER= -78.605331845320 edel = -0.296215D-07 : SOLVER = SUBMAT + RMM3 KI= 29.975253384419 HA= 310.667573932642 XC= -23.820542013717 LO= -648.464257637324 NL= 17.350865976626 EW= 235.685774512034 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 565 6 3 9 ---- TOTAL ENERGY FOR 565 -TH ITER= -78.605331858988 edel = -0.136678D-07 : SOLVER = SUBMAT + RMM3 KI= 29.975295338952 HA= 310.668917612401 XC= -23.820556020848 LO= -648.465650979629 NL= 17.350887678103 EW= 235.685774512034 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 566 6 3 10 ---- TOTAL ENERGY FOR 566 -TH ITER= -78.605331864144 edel = -0.515612D-08 : SOLVER = SUBMAT + RMM3 KI= 29.975328702056 HA= 310.669804899483 XC= -23.820569304970 LO= -648.466572799009 NL= 17.350902126263 EW= 235.685774512034 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 567 6 3 11 ---- TOTAL ENERGY FOR 567 -TH ITER= -78.605331867980 edel = -0.383554D-08 : SOLVER = SUBMAT + RMM3 KI= 29.975344185514 HA= 310.670403748930 XC= -23.820574329666 LO= -648.467187413090 NL= 17.350907428298 EW= 235.685774512034 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 568 6 3 12 ---- TOTAL ENERGY FOR 568 -TH ITER= -78.605331867769 edel = 0.210093D-09 : SOLVER = SUBMAT + RMM3 KI= 29.975342405605 HA= 310.670267217173 XC= -23.820573723553 LO= -648.467049320522 NL= 17.350907041494 EW= 235.685774512034 PC= 0.000000000000 EN= 0.000000000000 edeltb = 0.2101D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.168445402493D-02 at the iteration_ionic of 3 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 3 568 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 2 8.528268 5.409855 10.587169 -0.001167 0.000000 0.001215 0.001684 !forc 2 12 5.768479 1.803285 36.443611 0.001167 0.000000 -0.001215 0.001684 !forc 3 6 7.054209 1.803285 6.155372 0.000033 0.000000 0.001323 0.001323 !forc 4 16 7.242538 5.409855 40.875408 -0.000033 0.000000 -0.001323 0.001323 !forc 5 14 3.717083 5.409855 37.944672 0.000482 0.000000 -0.000667 0.000823 !forc 6 4 10.579664 1.803285 9.086108 -0.000482 0.000000 0.000667 0.000823 !forc 7 9 3.401651 5.409855 1.282122 0.000404 0.000000 0.000675 0.000787 !forc 8 19 10.895096 1.803285 45.748658 -0.000404 0.000000 -0.000675 0.000787 !forc 9 1 4.404772 5.409855 12.014715 0.000528 0.000000 0.000548 0.000761 !forc 10 11 9.891975 1.803285 35.016065 -0.000528 0.000000 -0.000548 0.000761 F_ENF = ./nfefn.data , newly opened !! kqnmditer_p = 6 <> max. optimal force obtained from the BFGS update : 0.0016844540 ! iteration_ionic = 4 alf = 2.166667 aamin = 13.000000 ! kg = 42143 newldg = 13991 Ewald sum = 0.235636761877D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 568) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 18.52 8 1 2 11 betar_dot_Psi 0.03700 17.13 12 2 3 8 m_XC_cal_potential 0.03400 15.74 3 3 4 13 m_ES_WF_in_Rspace(1) 0.03300 15.28 42 4 5 26 m_Force_term_drv_of_flmt 0.01600 7.41 1 5 6 16 evolve_WFs_in_subspace 0.01400 6.48 2 6 7 12 energy_eigen_values 0.00900 4.17 4 7 8 29 m_ES_wf_extrpl 0.00800 3.70 1 8 9 22 m_CD_softpart 0.00700 3.24 1 9 10 10 modified_gram_schmidt 0.00600 2.78 4 10 Total cputime of ( 568 )-th iteration 0.21600 / 118.072 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 569 6 4 1 ---- TOTAL ENERGY FOR 569 -TH ITER= -78.605346409267 edel = -0.145415D-04 : SOLVER = SUBMAT + PKOSUGI KI= 29.975231896494 HA= 310.624826530765 XC= -23.820523331176 LO= -648.372432947421 NL= 17.350789565517 EW= 235.636761876554 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 569) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05900 22.61 6 1 2 17 decide_correction_vector 0.05400 20.69 6 2 3 15 m_ES_Vnonlocal_W 0.04500 17.24 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04300 16.48 54 4 5 20 prepare_Hloc_phi 0.03800 14.56 6 5 6 11 betar_dot_Psi 0.03000 11.49 10 6 7 8 m_XC_cal_potential 0.02200 8.43 2 7 8 16 evolve_WFs_in_subspace 0.01300 4.98 2 8 9 22 m_CD_softpart 0.00800 3.07 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.30 6 10 Total cputime of ( 569 )-th iteration 0.26100 / 118.334 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 570 6 4 2 ---- TOTAL ENERGY FOR 570 -TH ITER= -78.605346466321 edel = -0.570543D-07 : SOLVER = SUBMAT + PKOSUGI KI= 29.975165913430 HA= 310.621675852643 XC= -23.820500421390 LO= -648.369235317848 NL= 17.350785630290 EW= 235.636761876554 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 571 6 4 3 ---- TOTAL ENERGY FOR 571 -TH ITER= -78.605346488727 edel = -0.224062D-07 : SOLVER = SUBMAT + RMM3 KI= 29.975148647881 HA= 310.622001977036 XC= -23.820494994392 LO= -648.369545713367 NL= 17.350781717562 EW= 235.636761876554 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 8 Subroutines ( 571) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.62 8 1 2 11 betar_dot_Psi 0.03100 19.37 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 18.13 36 3 4 8 m_XC_cal_potential 0.02200 13.75 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.75 2 5 6 22 m_CD_softpart 0.00700 4.38 1 6 7 12 energy_eigen_values 0.00600 3.75 2 7 8 10 modified_gram_schmidt 0.00200 1.25 2 8 Total cputime of ( 571 )-th iteration 0.16000 / 118.756 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 572 6 4 4 ---- TOTAL ENERGY FOR 572 -TH ITER= -78.605346499846 edel = -0.111185D-07 : SOLVER = SUBMAT + RMM3 KI= 29.975134487613 HA= 310.622430057000 XC= -23.820489057172 LO= -648.369961913834 NL= 17.350778049993 EW= 235.636761876554 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 573 6 4 5 ---- TOTAL ENERGY FOR 573 -TH ITER= -78.605346506754 edel = -0.690856D-08 : SOLVER = SUBMAT + RMM3 KI= 29.975124568342 HA= 310.623396412915 XC= -23.820485290973 LO= -648.370922051561 NL= 17.350777977969 EW= 235.636761876554 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 574 6 4 6 ---- TOTAL ENERGY FOR 574 -TH ITER= -78.605346508196 edel = -0.144182D-08 : SOLVER = SUBMAT + RMM3 KI= 29.975126083133 HA= 310.623416050402 XC= -23.820485588149 LO= -648.370946556670 NL= 17.350781626534 EW= 235.636761876554 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1442D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.147250627739D-02 at the iteration_ionic of 4 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 4 574 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 2 8.527101 5.409855 10.588383 -0.000951 0.000000 0.001124 0.001473 !forc 2 12 5.769646 1.803285 36.442396 0.000951 0.000000 -0.001124 0.001473 !forc 3 6 7.054242 1.803285 6.156695 0.000036 0.000000 0.001118 0.001119 !forc 4 16 7.242505 5.409855 40.874085 -0.000036 0.000000 -0.001118 0.001119 !forc 5 14 3.717565 5.409855 37.944005 0.000430 0.000000 -0.000696 0.000818 !forc 6 4 10.579181 1.803285 9.086774 -0.000430 0.000000 0.000696 0.000818 !forc 7 11 9.891447 1.803285 35.015517 -0.000338 0.000000 -0.000586 0.000676 !forc 8 1 4.405300 5.409855 12.015262 0.000338 0.000000 0.000586 0.000676 !forc 9 9 3.402056 5.409855 1.282797 0.000309 0.000000 0.000529 0.000613 !forc 10 19 10.894691 1.803285 45.747983 -0.000309 0.000000 -0.000529 0.000613 F_ENF = ./nfefn.data , newly opened max. optimal force obtained from the BFGS update : 0.0110345433 ! iteration_ionic = 5 alf = 2.166667 aamin = 13.000000 ! kg = 42143 newldg = 13991 Ewald sum = 0.235270616670D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 574) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04300 20.09 8 1 2 11 betar_dot_Psi 0.03900 18.22 12 2 3 8 m_XC_cal_potential 0.03500 16.36 3 3 4 13 m_ES_WF_in_Rspace(1) 0.03300 15.42 42 4 5 26 m_Force_term_drv_of_flmt 0.01600 7.48 1 5 6 16 evolve_WFs_in_subspace 0.01200 5.61 2 6 7 12 energy_eigen_values 0.01000 4.67 4 7 8 29 m_ES_wf_extrpl 0.00800 3.74 1 8 9 22 m_CD_softpart 0.00700 3.27 1 9 10 10 modified_gram_schmidt 0.00500 2.34 4 10 Total cputime of ( 574 )-th iteration 0.21400 / 119.294 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 575 6 5 1 ---- TOTAL ENERGY FOR 575 -TH ITER= -78.605395106800 edel = -0.485986D-04 : SOLVER = SUBMAT + PKOSUGI KI= 29.972701564876 HA= 310.269220591033 XC= -23.819472350327 LO= -647.648262878203 NL= 17.349801295903 EW= 235.270616669918 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 575) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05900 22.52 6 1 2 17 decide_correction_vector 0.05500 20.99 6 2 3 15 m_ES_Vnonlocal_W 0.04400 16.79 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04100 15.65 54 4 5 20 prepare_Hloc_phi 0.03900 14.89 6 5 6 11 betar_dot_Psi 0.03000 11.45 10 6 7 8 m_XC_cal_potential 0.02300 8.78 2 7 8 16 evolve_WFs_in_subspace 0.01200 4.58 2 8 9 22 m_CD_softpart 0.00800 3.05 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.67 6 10 Total cputime of ( 575 )-th iteration 0.26200 / 119.556 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 576 6 5 2 ---- TOTAL ENERGY FOR 576 -TH ITER= -78.605395207889 edel = -0.101089D-06 : SOLVER = SUBMAT + PKOSUGI KI= 29.972637091609 HA= 310.266457804276 XC= -23.819452825479 LO= -647.645430051390 NL= 17.349776103176 EW= 235.270616669918 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 577 6 5 3 ---- TOTAL ENERGY FOR 577 -TH ITER= -78.605395234431 edel = -0.265414D-07 : SOLVER = SUBMAT + RMM3 KI= 29.972604067107 HA= 310.265733852510 XC= -23.819441807102 LO= -647.644670067541 NL= 17.349762050677 EW= 235.270616669918 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 577) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.31 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03100 19.14 36 2 3 11 betar_dot_Psi 0.03100 19.14 10 3 4 8 m_XC_cal_potential 0.02300 14.20 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.64 2 5 6 22 m_CD_softpart 0.00700 4.32 1 6 7 12 energy_eigen_values 0.00600 3.70 2 7 8 10 modified_gram_schmidt 0.00200 1.23 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 577 )-th iteration 0.16200 / 119.979 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 578 6 5 4 ---- TOTAL ENERGY FOR 578 -TH ITER= -78.605395241711 edel = -0.728046D-08 : SOLVER = SUBMAT + RMM3 KI= 29.972581801676 HA= 310.265525471222 XC= -23.819433621685 LO= -647.644438839319 NL= 17.349753276477 EW= 235.270616669918 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 579 6 5 5 ---- TOTAL ENERGY FOR 579 -TH ITER= -78.605395229525 edel = 0.121857D-07 : SOLVER = SUBMAT + RMM3 KI= 29.972566463253 HA= 310.265536755882 XC= -23.819428135342 LO= -647.644429305162 NL= 17.349742321926 EW= 235.270616669918 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 580 6 5 6 ---- TOTAL ENERGY FOR 580 -TH ITER= -78.605395237575 edel = -0.804971D-08 : SOLVER = SUBMAT + RMM3 KI= 29.972568224943 HA= 310.265650253198 XC= -23.819428747060 LO= -647.644544997982 NL= 17.349743359407 EW= 235.270616669918 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 581 6 5 7 ---- TOTAL ENERGY FOR 581 -TH ITER= -78.605395239070 edel = -0.149541D-08 : SOLVER = SUBMAT + RMM3 KI= 29.972575748724 HA= 310.265837495441 XC= -23.819430991380 LO= -647.644738953484 NL= 17.349744791711 EW= 235.270616669918 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1495D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.101957216811D-02 at the iteration_ionic of 5 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 5 581 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.407923 5.409855 12.019576 -0.000718 0.000000 0.000724 0.001020 !forc 2 11 9.888824 1.803285 35.011204 0.000718 0.000000 -0.000724 0.001020 !forc 3 8 7.190187 5.409855 3.585199 0.000181 0.000000 0.000894 0.000912 !forc 4 18 7.106560 1.803285 43.445581 -0.000181 0.000000 -0.000894 0.000912 !forc 5 13 10.423020 5.409855 37.738117 -0.000002 0.000000 -0.000837 0.000837 !forc 6 3 3.873727 1.803285 9.292663 0.000002 0.000000 0.000837 0.000837 !forc 7 14 3.720780 5.409855 37.938868 0.000139 0.000000 -0.000805 0.000817 !forc 8 4 10.575967 1.803285 9.091911 -0.000139 0.000000 0.000805 0.000817 !forc 9 12 5.776825 1.803285 36.434016 -0.000263 0.000000 -0.000507 0.000571 !forc 10 2 8.519922 5.409855 10.596763 0.000263 0.000000 0.000507 0.000571 F_ENF = ./nfefn.data , newly opened max. optimal force obtained from the BFGS update : 0.0026581951 ! iteration_ionic = 6 alf = 2.166667 aamin = 13.000000 ! kg = 42143 newldg = 13991 Ewald sum = 0.235141855594D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 581) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 18.89 8 1 2 11 betar_dot_Psi 0.03800 17.51 12 2 3 13 m_ES_WF_in_Rspace(1) 0.03600 16.59 42 3 4 8 m_XC_cal_potential 0.03600 16.59 3 4 5 26 m_Force_term_drv_of_flmt 0.01600 7.37 1 5 6 16 evolve_WFs_in_subspace 0.01400 6.45 2 6 7 12 energy_eigen_values 0.01100 5.07 4 7 8 22 m_CD_softpart 0.00700 3.23 1 8 9 29 m_ES_wf_extrpl 0.00700 3.23 1 9 10 10 modified_gram_schmidt 0.00400 1.84 4 10 Total cputime of ( 581 )-th iteration 0.21700 / 120.677 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 582 6 6 1 ---- TOTAL ENERGY FOR 582 -TH ITER= -78.605405465461 edel = -0.102264D-04 : SOLVER = SUBMAT + PKOSUGI KI= 29.971027637446 HA= 310.136708456685 XC= -23.818795786767 LO= -647.385508217214 NL= 17.349306849897 EW= 235.141855594492 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 582) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06100 23.28 6 1 2 17 decide_correction_vector 0.05400 20.61 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.03 54 3 4 15 m_ES_Vnonlocal_W 0.04100 15.65 8 4 5 20 prepare_Hloc_phi 0.04000 15.27 6 5 6 11 betar_dot_Psi 0.02900 11.07 10 6 7 8 m_XC_cal_potential 0.02300 8.78 2 7 8 16 evolve_WFs_in_subspace 0.01300 4.96 2 8 9 22 m_CD_softpart 0.00800 3.05 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.67 6 10 Total cputime of ( 582 )-th iteration 0.26200 / 120.939 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 583 6 6 2 ---- TOTAL ENERGY FOR 583 -TH ITER= -78.605405501353 edel = -0.358922D-07 : SOLVER = SUBMAT + PKOSUGI KI= 29.971060378367 HA= 310.137804756798 XC= -23.818804455168 LO= -647.386613828915 NL= 17.349292053073 EW= 235.141855594492 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 584 6 6 3 ---- TOTAL ENERGY FOR 584 -TH ITER= -78.605405505299 edel = -0.394566D-08 : SOLVER = SUBMAT + RMM3 KI= 29.971074265798 HA= 310.138232836000 XC= -23.818808839790 LO= -647.387052690397 NL= 17.349293328599 EW= 235.141855594492 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 584) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.47 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03100 19.25 36 2 3 11 betar_dot_Psi 0.03100 19.25 10 3 4 8 m_XC_cal_potential 0.02300 14.29 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.70 2 5 6 22 m_CD_softpart 0.00700 4.35 1 6 7 12 energy_eigen_values 0.00600 3.73 2 7 8 10 modified_gram_schmidt 0.00200 1.24 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 584 )-th iteration 0.16100 / 121.361 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 585 6 6 4 ---- TOTAL ENERGY FOR 585 -TH ITER= -78.605405509463 edel = -0.416409D-08 : SOLVER = SUBMAT + RMM3 KI= 29.971071785596 HA= 310.138314709429 XC= -23.818807370142 LO= -647.387130501614 NL= 17.349290272776 EW= 235.141855594492 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 586 6 6 5 ---- TOTAL ENERGY FOR 586 -TH ITER= -78.605405514821 edel = -0.535869D-08 : SOLVER = SUBMAT + RMM3 KI= 29.971062218595 HA= 310.138231631002 XC= -23.818803515059 LO= -647.387037912023 NL= 17.349286468171 EW= 235.141855594492 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 587 6 6 6 ---- TOTAL ENERGY FOR 587 -TH ITER= -78.605405528063 edel = -0.132416D-07 : SOLVER = SUBMAT + RMM3 KI= 29.971043352649 HA= 310.137661876862 XC= -23.818796324600 LO= -647.386447917077 NL= 17.349277889611 EW= 235.141855594492 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 588 6 6 7 ---- TOTAL ENERGY FOR 588 -TH ITER= -78.605405523456 edel = 0.460739D-08 : SOLVER = SUBMAT + RMM3 KI= 29.971026252647 HA= 310.136932228986 XC= -23.818789881226 LO= -647.385698703408 NL= 17.349268985053 EW= 235.141855594492 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 589 6 6 8 ---- TOTAL ENERGY FOR 589 -TH ITER= -78.605405523885 edel = -0.428926D-09 : SOLVER = SUBMAT + RMM3 KI= 29.971026612293 HA= 310.136799929426 XC= -23.818790004040 LO= -647.385565764659 NL= 17.349268108603 EW= 235.141855594492 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.4289D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.111652488444D-02 at the iteration_ionic of 6 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 6 589 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.407767 5.409855 12.021238 -0.000838 0.000000 0.000738 0.001117 !forc 2 11 9.888980 1.803285 35.009541 0.000838 0.000000 -0.000738 0.001117 !forc 3 8 7.190142 5.409855 3.585760 0.000214 0.000000 0.000991 0.001013 !forc 4 18 7.106605 1.803285 43.445020 -0.000214 0.000000 -0.000991 0.001013 !forc 5 13 10.423493 5.409855 37.736749 -0.000046 0.000000 -0.000863 0.000864 !forc 6 3 3.873254 1.803285 9.294030 0.000046 0.000000 0.000863 0.000864 !forc 7 14 3.721620 5.409855 37.936942 0.000064 0.000000 -0.000781 0.000784 !forc 8 4 10.575127 1.803285 9.093837 -0.000064 0.000000 0.000781 0.000784 !forc 9 15 -0.152687 5.409855 40.193991 0.000563 0.000000 -0.000307 0.000642 !forc 10 5 0.098529 1.803285 6.853425 -0.000563 0.000000 0.000307 0.000642 F_ENF = ./nfefn.data , newly opened max. optimal force obtained from the BFGS update : 0.0241848324 ! iteration_ionic = 7 alf = 2.166667 aamin = 13.000000 ! kg = 42143 newldg = 13991 Ewald sum = 0.233829765668D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 589) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 18.60 8 1 2 11 betar_dot_Psi 0.03800 17.67 12 2 3 8 m_XC_cal_potential 0.03400 15.81 3 3 4 13 m_ES_WF_in_Rspace(1) 0.03100 14.42 42 4 5 26 m_Force_term_drv_of_flmt 0.01600 7.44 1 5 6 16 evolve_WFs_in_subspace 0.01300 6.05 2 6 7 12 energy_eigen_values 0.00900 4.19 4 7 8 29 m_ES_wf_extrpl 0.00800 3.72 1 8 9 10 modified_gram_schmidt 0.00700 3.26 4 9 10 22 m_CD_softpart 0.00700 3.26 1 10 Total cputime of ( 589 )-th iteration 0.21500 / 122.219 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 590 6 7 1 ---- TOTAL ENERGY FOR 590 -TH ITER= -78.605490047676 edel = -0.845238D-04 : SOLVER = SUBMAT + PKOSUGI KI= 29.953601618812 HA= 308.818793876271 XC= -23.811562353461 LO= -644.740246544588 NL= 17.344157687193 EW= 233.829765668098 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 590) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06100 23.37 6 1 2 17 decide_correction_vector 0.05400 20.69 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 16.86 54 3 4 15 m_ES_Vnonlocal_W 0.04300 16.48 8 4 5 20 prepare_Hloc_phi 0.03800 14.56 6 5 6 11 betar_dot_Psi 0.03000 11.49 10 6 7 8 m_XC_cal_potential 0.02300 8.81 2 7 8 16 evolve_WFs_in_subspace 0.01200 4.60 2 8 9 22 m_CD_softpart 0.00800 3.07 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.68 6 10 Total cputime of ( 590 )-th iteration 0.26100 / 122.480 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 591 6 7 2 ---- TOTAL ENERGY FOR 591 -TH ITER= -78.605490094840 edel = -0.471644D-07 : SOLVER = SUBMAT + PKOSUGI KI= 29.953606030965 HA= 308.816224903785 XC= -23.811577777910 LO= -644.737706760848 NL= 17.344197841070 EW= 233.829765668098 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 592 6 7 3 ---- TOTAL ENERGY FOR 592 -TH ITER= -78.605490137267 edel = -0.424267D-07 : SOLVER = SUBMAT + RMM3 KI= 29.953623298440 HA= 308.816532493743 XC= -23.811586026422 LO= -644.738033624734 NL= 17.344208053609 EW= 233.829765668098 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 8 Subroutines ( 592) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.00 8 1 2 11 betar_dot_Psi 0.03100 19.37 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 17.50 36 3 4 8 m_XC_cal_potential 0.02400 15.00 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.12 2 5 6 22 m_CD_softpart 0.00700 4.38 1 6 7 12 energy_eigen_values 0.00500 3.12 2 7 8 10 modified_gram_schmidt 0.00400 2.50 2 8 Total cputime of ( 592 )-th iteration 0.16000 / 122.901 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 593 6 7 4 ---- TOTAL ENERGY FOR 593 -TH ITER= -78.605490219444 edel = -0.821775D-07 : SOLVER = SUBMAT + RMM3 KI= 29.953663599863 HA= 308.817733756922 XC= -23.811602036337 LO= -644.739272019661 NL= 17.344220811671 EW= 233.829765668098 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 594 6 7 5 ---- TOTAL ENERGY FOR 594 -TH ITER= -78.605490616805 edel = -0.397361D-06 : SOLVER = SUBMAT + RMM3 KI= 29.953834357460 HA= 308.825015736812 XC= -23.811665690543 LO= -644.746723404340 NL= 17.344282715708 EW= 233.829765668098 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 595 6 7 6 ---- TOTAL ENERGY FOR 595 -TH ITER= -78.605490835751 edel = -0.218946D-06 : SOLVER = SUBMAT + RMM3 KI= 29.953982340487 HA= 308.831620252661 XC= -23.811721397817 LO= -644.753500517453 NL= 17.344362818273 EW= 233.829765668098 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 596 6 7 7 ---- TOTAL ENERGY FOR 596 -TH ITER= -78.605490946067 edel = -0.110316D-06 : SOLVER = SUBMAT + RMM3 KI= 29.954066581886 HA= 308.835366096249 XC= -23.811753704734 LO= -644.757365236504 NL= 17.344429648939 EW= 233.829765668098 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 597 6 7 8 ---- TOTAL ENERGY FOR 597 -TH ITER= -78.605491032013 edel = -0.859463D-07 : SOLVER = SUBMAT + RMM3 KI= 29.954153654638 HA= 308.835558682471 XC= -23.811787595094 LO= -644.757655232023 NL= 17.344473789897 EW= 233.829765668098 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 598 6 7 9 ---- TOTAL ENERGY FOR 598 -TH ITER= -78.605491083939 edel = -0.519264D-07 : SOLVER = SUBMAT + RMM3 KI= 29.954265599980 HA= 308.837908255720 XC= -23.811829519192 LO= -644.760134958018 NL= 17.344533869473 EW= 233.829765668098 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 599 6 7 10 ---- TOTAL ENERGY FOR 599 -TH ITER= -78.605491092165 edel = -0.822571D-08 : SOLVER = SUBMAT + RMM3 KI= 29.954316403394 HA= 308.840388319327 XC= -23.811846784176 LO= -644.762658875531 NL= 17.344544176724 EW= 233.829765668098 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 600 6 7 11 ---- TOTAL ENERGY FOR 600 -TH ITER= -78.605491111788 edel = -0.196231D-07 : SOLVER = SUBMAT + RMM3 KI= 29.954334556487 HA= 308.840244370667 XC= -23.811853915946 LO= -644.762533736921 NL= 17.344551945827 EW= 233.829765668098 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 601 6 7 12 ---- TOTAL ENERGY FOR 601 -TH ITER= -78.605491101803 edel = 0.998483D-08 : SOLVER = SUBMAT + RMM3 KI= 29.954318079739 HA= 308.839664468566 XC= -23.811847763439 LO= -644.761934816959 NL= 17.344543262191 EW= 233.829765668098 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 602 6 7 13 ---- TOTAL ENERGY FOR 602 -TH ITER= -78.605491104379 edel = -0.257560D-08 : SOLVER = SUBMAT + RMM3 KI= 29.954322628625 HA= 308.840237814519 XC= -23.811849428093 LO= -644.762512656234 NL= 17.344544868707 EW= 233.829765668098 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 603 6 7 14 ---- TOTAL ENERGY FOR 603 -TH ITER= -78.605491105776 edel = -0.139677D-08 : SOLVER = SUBMAT + RMM3 KI= 29.954321825194 HA= 308.840209796137 XC= -23.811848788910 LO= -644.762482237388 NL= 17.344542631094 EW= 233.829765668098 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1397D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.171005573368D-02 at the iteration_ionic of 7 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 7 603 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.403275 5.409855 12.038675 -0.001515 0.000000 0.000793 0.001710 !forc 2 11 9.893472 1.803285 34.992104 0.001515 0.000000 -0.000793 0.001710 !forc 3 5 0.098877 1.803285 6.863134 -0.001397 0.000000 0.000513 0.001488 !forc 4 15 -0.153035 5.409855 40.184282 0.001397 0.000000 -0.000513 0.001488 !forc 5 8 7.190527 5.409855 3.594301 0.000285 0.000000 0.001238 0.001271 !forc 6 18 7.106220 1.803285 43.436478 -0.000285 0.000000 -0.001238 0.001271 !forc 7 2 8.508694 5.409855 10.621136 0.001185 0.000000 -0.000059 0.001187 !forc 8 12 5.788053 1.803285 36.409644 -0.001185 0.000000 0.000059 0.001187 !forc 9 4 10.567612 1.803285 9.113636 0.000667 0.000000 0.000452 0.000805 !forc 10 14 3.729135 5.409855 37.917143 -0.000667 0.000000 -0.000452 0.000805 F_ENF = ./nfefn.data , newly opened max. optimal force obtained from the BFGS update : 0.0213428920 ! iteration_ionic = 8 alf = 2.166667 aamin = 13.000000 ! kg = 42143 newldg = 13991 Ewald sum = 0.232541917389D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 603) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 18.81 8 1 2 11 betar_dot_Psi 0.03800 17.43 12 2 3 13 m_ES_WF_in_Rspace(1) 0.03500 16.06 42 3 4 8 m_XC_cal_potential 0.03500 16.06 3 4 5 26 m_Force_term_drv_of_flmt 0.01600 7.34 1 5 6 16 evolve_WFs_in_subspace 0.01400 6.42 2 6 7 12 energy_eigen_values 0.01000 4.59 4 7 8 22 m_CD_softpart 0.00900 4.13 1 8 9 29 m_ES_wf_extrpl 0.00800 3.67 1 9 10 10 modified_gram_schmidt 0.00400 1.83 4 10 Total cputime of ( 603 )-th iteration 0.21800 / 124.729 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 604 6 8 1 ---- TOTAL ENERGY FOR 604 -TH ITER= -78.605557107036 edel = -0.660013D-04 : SOLVER = SUBMAT + PKOSUGI KI= 29.936587834343 HA= 307.585394347831 XC= -23.804456230439 LO= -642.204797544682 NL= 17.339797096833 EW= 232.541917389079 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 604) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06000 22.99 6 1 2 17 decide_correction_vector 0.05600 21.46 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 16.86 54 3 4 15 m_ES_Vnonlocal_W 0.04200 16.09 8 4 5 20 prepare_Hloc_phi 0.03800 14.56 6 5 6 11 betar_dot_Psi 0.03000 11.49 10 6 7 8 m_XC_cal_potential 0.02400 9.20 2 7 8 16 evolve_WFs_in_subspace 0.01300 4.98 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00800 3.07 6 9 10 22 m_CD_softpart 0.00700 2.68 1 10 Total cputime of ( 604 )-th iteration 0.26100 / 124.990 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 605 6 8 2 ---- TOTAL ENERGY FOR 605 -TH ITER= -78.605557622072 edel = -0.515036D-06 : SOLVER = SUBMAT + PKOSUGI KI= 29.936608066072 HA= 307.583141314567 XC= -23.804473008837 LO= -642.202630603489 NL= 17.339879220536 EW= 232.541917389079 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 606 6 8 3 ---- TOTAL ENERGY FOR 606 -TH ITER= -78.605557714203 edel = -0.921315D-07 : SOLVER = SUBMAT + RMM3 KI= 29.936631489775 HA= 307.581818647372 XC= -23.804484363588 LO= -642.201332092831 NL= 17.339891215990 EW= 232.541917389079 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 606) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04300 26.88 8 1 2 11 betar_dot_Psi 0.03200 20.00 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 17.50 36 3 4 8 m_XC_cal_potential 0.02400 15.00 2 4 5 16 evolve_WFs_in_subspace 0.01200 7.50 2 5 6 22 m_CD_softpart 0.00700 4.38 1 6 7 12 energy_eigen_values 0.00400 2.50 2 7 8 10 modified_gram_schmidt 0.00200 1.25 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 606 )-th iteration 0.16000 / 125.414 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 607 6 8 4 ---- TOTAL ENERGY FOR 607 -TH ITER= -78.605557778522 edel = -0.643182D-07 : SOLVER = SUBMAT + RMM3 KI= 29.936621266504 HA= 307.580949132924 XC= -23.804479435583 LO= -642.200449683514 NL= 17.339883552068 EW= 232.541917389079 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 608 6 8 5 ---- TOTAL ENERGY FOR 608 -TH ITER= -78.605557880089 edel = -0.101567D-06 : SOLVER = SUBMAT + RMM3 KI= 29.936580973925 HA= 307.577650091379 XC= -23.804462850085 LO= -642.197087319963 NL= 17.339843835576 EW= 232.541917389079 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 609 6 8 6 ---- TOTAL ENERGY FOR 609 -TH ITER= -78.605557975132 edel = -0.950429D-07 : SOLVER = SUBMAT + RMM3 KI= 29.936493564514 HA= 307.573870683581 XC= -23.804429873569 LO= -642.193210545926 NL= 17.339800807190 EW= 232.541917389079 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 610 6 8 7 ---- TOTAL ENERGY FOR 610 -TH ITER= -78.605558015996 edel = -0.408641D-07 : SOLVER = SUBMAT + RMM3 KI= 29.936400969858 HA= 307.570478976365 XC= -23.804395527770 LO= -642.189717196164 NL= 17.339757372637 EW= 232.541917389079 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 611 6 8 8 ---- TOTAL ENERGY FOR 611 -TH ITER= -78.605558026727 edel = -0.107311D-07 : SOLVER = SUBMAT + RMM3 KI= 29.936352310953 HA= 307.570280192305 XC= -23.804375667693 LO= -642.189449633400 NL= 17.339717382029 EW= 232.541917389079 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 612 6 8 9 ---- TOTAL ENERGY FOR 612 -TH ITER= -78.605558040251 edel = -0.135242D-07 : SOLVER = SUBMAT + RMM3 KI= 29.936298179595 HA= 307.568570144005 XC= -23.804356986918 LO= -642.187684378873 NL= 17.339697612861 EW= 232.541917389079 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 613 6 8 10 ---- TOTAL ENERGY FOR 613 -TH ITER= -78.605558039097 edel = 0.115357D-08 : SOLVER = SUBMAT + RMM3 KI= 29.936275822998 HA= 307.568452798431 XC= -23.804348230203 LO= -642.187546263262 NL= 17.339690443860 EW= 232.541917389079 PC= 0.000000000000 EN= 0.000000000000 edeltb = 0.1154D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.183402447365D-02 at the iteration_ionic of 8 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 8 613 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 5 0.096543 1.803285 6.872960 -0.001693 0.000000 0.000705 0.001834 !forc 2 15 -0.150701 5.409855 40.174456 0.001693 0.000000 -0.000705 0.001834 !forc 3 11 9.900686 1.803285 34.974431 0.001571 0.000000 -0.000717 0.001727 !forc 4 1 4.396061 5.409855 12.056349 -0.001571 0.000000 0.000717 0.001727 !forc 5 12 5.794811 1.803285 36.389399 -0.001301 0.000000 0.000231 0.001322 !forc 6 2 8.501936 5.409855 10.641380 0.001301 0.000000 -0.000231 0.001322 !forc 7 14 3.735051 5.409855 37.897731 -0.001161 0.000000 -0.000069 0.001164 !forc 8 4 10.561696 1.803285 9.133049 0.001161 0.000000 0.000069 0.001164 !forc 9 8 7.191521 5.409855 3.604949 0.000181 0.000000 0.000909 0.000927 !forc 10 18 7.105225 1.803285 43.425830 -0.000181 0.000000 -0.000909 0.000927 F_ENF = ./nfefn.data , newly opened max. optimal force obtained from the BFGS update : 0.0194534825 ! iteration_ionic = 9 alf = 2.166667 aamin = 13.000000 ! kg = 42143 newldg = 13991 Ewald sum = 0.231348480136D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 613) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 18.52 8 1 2 11 betar_dot_Psi 0.03800 17.59 12 2 3 13 m_ES_WF_in_Rspace(1) 0.03600 16.67 42 3 4 8 m_XC_cal_potential 0.03500 16.20 3 4 5 26 m_Force_term_drv_of_flmt 0.01600 7.41 1 5 6 16 evolve_WFs_in_subspace 0.01400 6.48 2 6 7 12 energy_eigen_values 0.01200 5.56 4 7 8 29 m_ES_wf_extrpl 0.00800 3.70 1 8 9 22 m_CD_softpart 0.00700 3.24 1 9 10 10 modified_gram_schmidt 0.00500 2.31 4 10 Total cputime of ( 613 )-th iteration 0.21600 / 126.594 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 614 6 9 1 ---- TOTAL ENERGY FOR 614 -TH ITER= -78.605612696077 edel = -0.546570D-04 : SOLVER = SUBMAT + PKOSUGI KI= 29.917519530727 HA= 306.391229139096 XC= -23.796571597504 LO= -639.801046406604 NL= 17.334776502240 EW= 231.348480135968 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 614) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06000 22.90 6 1 2 17 decide_correction_vector 0.05500 20.99 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 16.41 54 3 4 15 m_ES_Vnonlocal_W 0.04100 15.65 8 4 5 20 prepare_Hloc_phi 0.03800 14.50 6 5 6 11 betar_dot_Psi 0.03000 11.45 10 6 7 8 m_XC_cal_potential 0.02300 8.78 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.34 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.67 6 9 10 22 m_CD_softpart 0.00700 2.67 1 10 Total cputime of ( 614 )-th iteration 0.26200 / 126.856 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 615 6 9 2 ---- TOTAL ENERGY FOR 615 -TH ITER= -78.605613076107 edel = -0.380029D-06 : SOLVER = SUBMAT + PKOSUGI KI= 29.917543926392 HA= 306.387046899436 XC= -23.796579153672 LO= -639.796941987555 NL= 17.334837103326 EW= 231.348480135968 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 616 6 9 3 ---- TOTAL ENERGY FOR 616 -TH ITER= -78.605613101596 edel = -0.254897D-07 : SOLVER = SUBMAT + RMM3 KI= 29.917577677173 HA= 306.386008747949 XC= -23.796591810091 LO= -639.795949375060 NL= 17.334861522465 EW= 231.348480135968 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 616) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04200 26.25 8 1 2 11 betar_dot_Psi 0.03200 20.00 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 16.88 36 3 4 8 m_XC_cal_potential 0.02400 15.00 2 4 5 16 evolve_WFs_in_subspace 0.01200 7.50 2 5 6 22 m_CD_softpart 0.00700 4.38 1 6 7 12 energy_eigen_values 0.00400 2.50 2 7 8 10 modified_gram_schmidt 0.00200 1.25 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 616 )-th iteration 0.16000 / 127.280 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 617 6 9 4 ---- TOTAL ENERGY FOR 617 -TH ITER= -78.605613130493 edel = -0.288966D-07 : SOLVER = SUBMAT + RMM3 KI= 29.917579350582 HA= 306.386055083506 XC= -23.796591537850 LO= -639.795998969152 NL= 17.334862806454 EW= 231.348480135968 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 618 6 9 5 ---- TOTAL ENERGY FOR 618 -TH ITER= -78.605613135397 edel = -0.490387D-08 : SOLVER = SUBMAT + RMM3 KI= 29.917597443351 HA= 306.386621636190 XC= -23.796597966884 LO= -639.796591949732 NL= 17.334877565712 EW= 231.348480135968 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 619 6 9 6 ---- TOTAL ENERGY FOR 619 -TH ITER= -78.605613144834 edel = -0.943764D-08 : SOLVER = SUBMAT + RMM3 KI= 29.917595232479 HA= 306.386722808755 XC= -23.796596549328 LO= -639.796691706348 NL= 17.334876933640 EW= 231.348480135968 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 620 6 9 7 ---- TOTAL ENERGY FOR 620 -TH ITER= -78.605613150324 edel = -0.548995D-08 : SOLVER = SUBMAT + RMM3 KI= 29.917603027105 HA= 306.387154416802 XC= -23.796599319554 LO= -639.797136599795 NL= 17.334885189150 EW= 231.348480135968 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 621 6 9 8 ---- TOTAL ENERGY FOR 621 -TH ITER= -78.605613150651 edel = -0.327063D-09 : SOLVER = SUBMAT + RMM3 KI= 29.917603907902 HA= 306.387286648027 XC= -23.796599220155 LO= -639.797269688093 NL= 17.334885065699 EW= 231.348480135968 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.3271D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.161244373108D-02 at the iteration_ionic of 9 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 9 621 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 5 0.091489 1.803285 6.882736 -0.001417 0.000000 0.000770 0.001612 !forc 2 15 -0.145647 5.409855 40.164679 0.001417 0.000000 -0.000770 0.001612 !forc 3 14 3.738590 5.409855 37.880032 -0.001279 0.000000 0.000280 0.001309 !forc 4 4 10.558157 1.803285 9.150748 0.001279 0.000000 -0.000280 0.001309 !forc 5 1 4.386642 5.409855 12.073370 -0.001054 0.000000 0.000528 0.001179 !forc 6 11 9.910105 1.803285 34.957409 0.001054 0.000000 -0.000528 0.001179 !forc 7 2 8.498476 5.409855 10.658904 0.000829 0.000000 -0.000137 0.000841 !forc 8 12 5.798271 1.803285 36.371876 -0.000829 0.000000 0.000137 0.000841 !forc 9 6 7.056441 1.803285 6.207256 -0.000610 0.000000 -0.000247 0.000658 !forc 10 16 7.240306 5.409855 40.823524 0.000610 0.000000 0.000247 0.000658 F_ENF = ./nfefn.data , newly opened max. optimal force obtained from the BFGS update : 0.0095514610 ! iteration_ionic = 10 alf = 2.166667 aamin = 13.000000 ! kg = 42143 newldg = 13991 Ewald sum = 0.230858758993D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 621) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04300 20.00 8 1 2 11 betar_dot_Psi 0.03700 17.21 12 2 3 8 m_XC_cal_potential 0.03600 16.74 3 3 4 13 m_ES_WF_in_Rspace(1) 0.02700 12.56 42 4 5 26 m_Force_term_drv_of_flmt 0.01600 7.44 1 5 6 16 evolve_WFs_in_subspace 0.01200 5.58 2 6 7 12 energy_eigen_values 0.00900 4.19 4 7 8 29 m_ES_wf_extrpl 0.00800 3.72 1 8 9 22 m_CD_softpart 0.00700 3.26 1 9 10 10 modified_gram_schmidt 0.00500 2.33 4 10 Total cputime of ( 621 )-th iteration 0.21500 / 128.138 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 622 6 10 1 ---- TOTAL ENERGY FOR 622 -TH ITER= -78.605637587568 edel = -0.244369D-04 : SOLVER = SUBMAT + PKOSUGI KI= 29.908424188899 HA= 305.905101244628 XC= -23.792807229142 LO= -638.817764503227 NL= 17.332649718479 EW= 230.858758992795 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 622) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06100 23.37 6 1 2 17 decide_correction_vector 0.05600 21.46 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04500 17.24 54 3 4 15 m_ES_Vnonlocal_W 0.04200 16.09 8 4 5 20 prepare_Hloc_phi 0.03700 14.18 6 5 6 11 betar_dot_Psi 0.03100 11.88 10 6 7 8 m_XC_cal_potential 0.02400 9.20 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.36 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.68 6 9 10 22 m_CD_softpart 0.00700 2.68 1 10 Total cputime of ( 622 )-th iteration 0.26100 / 128.399 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 623 6 10 2 ---- TOTAL ENERGY FOR 623 -TH ITER= -78.605637648185 edel = -0.606175D-07 : SOLVER = SUBMAT + PKOSUGI KI= 29.908444219945 HA= 305.904889645402 XC= -23.792810482071 LO= -638.817590378213 NL= 17.332670353958 EW= 230.858758992795 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 624 6 10 3 ---- TOTAL ENERGY FOR 624 -TH ITER= -78.605637662941 edel = -0.147558D-07 : SOLVER = SUBMAT + RMM3 KI= 29.908439073454 HA= 305.904538651893 XC= -23.792807260409 LO= -638.817237058313 NL= 17.332669937640 EW= 230.858758992795 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 8 Subroutines ( 624) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04200 26.25 8 1 2 11 betar_dot_Psi 0.03000 18.75 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 18.13 36 3 4 8 m_XC_cal_potential 0.02300 14.37 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.75 2 5 6 22 m_CD_softpart 0.00700 4.38 1 6 7 12 energy_eigen_values 0.00600 3.75 2 7 8 10 modified_gram_schmidt 0.00200 1.25 2 8 Total cputime of ( 624 )-th iteration 0.16000 / 128.820 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 625 6 10 4 ---- TOTAL ENERGY FOR 625 -TH ITER= -78.605637665537 edel = -0.259598D-08 : SOLVER = SUBMAT + RMM3 KI= 29.908445526752 HA= 305.904429139302 XC= -23.792810247353 LO= -638.817137157485 NL= 17.332676080453 EW= 230.858758992795 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 626 6 10 5 ---- TOTAL ENERGY FOR 626 -TH ITER= -78.605637670691 edel = -0.515389D-08 : SOLVER = SUBMAT + RMM3 KI= 29.908442789811 HA= 305.904073080391 XC= -23.792809582873 LO= -638.816786875335 NL= 17.332683924521 EW= 230.858758992795 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 626) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04200 24.71 8 1 2 8 m_XC_cal_potential 0.03100 18.24 2 2 3 11 betar_dot_Psi 0.03100 18.24 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02900 17.06 36 4 5 16 evolve_WFs_in_subspace 0.01200 7.06 2 5 6 22 m_CD_softpart 0.00800 4.71 1 6 7 12 energy_eigen_values 0.00500 2.94 2 7 8 10 modified_gram_schmidt 0.00200 1.18 2 8 9 23 m_CD_hardpart 0.00100 0.59 1 9 Total cputime of ( 626 )-th iteration 0.17000 / 129.151 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 627 6 10 6 ---- TOTAL ENERGY FOR 627 -TH ITER= -78.605637673009 edel = -0.231854D-08 : SOLVER = SUBMAT + RMM3 KI= 29.908438071717 HA= 305.903893220218 XC= -23.792807702478 LO= -638.816600105759 NL= 17.332679850498 EW= 230.858758992795 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 627) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04300 26.88 8 1 2 11 betar_dot_Psi 0.03300 20.62 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 17.50 36 3 4 8 m_XC_cal_potential 0.02400 15.00 2 4 5 16 evolve_WFs_in_subspace 0.01200 7.50 2 5 6 22 m_CD_softpart 0.00700 4.38 1 6 7 12 energy_eigen_values 0.00400 2.50 2 7 8 10 modified_gram_schmidt 0.00200 1.25 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 627 )-th iteration 0.16000 / 129.311 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 628 6 10 7 ---- TOTAL ENERGY FOR 628 -TH ITER= -78.605637667430 edel = 0.557935D-08 : SOLVER = SUBMAT + RMM3 KI= 29.908423880999 HA= 305.903550162593 XC= -23.792801994862 LO= -638.816239962082 NL= 17.332671253126 EW= 230.858758992795 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 629 6 10 8 ---- TOTAL ENERGY FOR 629 -TH ITER= -78.605637674801 edel = -0.737134D-08 : SOLVER = SUBMAT + RMM3 KI= 29.908423287081 HA= 305.903505438473 XC= -23.792801990027 LO= -638.816194682902 NL= 17.332671279778 EW= 230.858758992795 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 630 6 10 9 ---- TOTAL ENERGY FOR 630 -TH ITER= -78.605637674995 edel = -0.193410D-09 : SOLVER = SUBMAT + RMM3 KI= 29.908420450820 HA= 305.903384946078 XC= -23.792800914427 LO= -638.816071202477 NL= 17.332670052216 EW= 230.858758992795 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1934D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.106126867221D-02 at the iteration_ionic of 10 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 10 630 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 5 0.087029 1.803285 6.887619 -0.000869 0.000000 0.000609 0.001061 !forc 2 15 -0.141187 5.409855 40.159796 0.000869 0.000000 -0.000609 0.001061 !forc 3 14 3.738093 5.409855 37.873292 -0.000949 0.000000 0.000355 0.001013 !forc 4 4 10.558654 1.803285 9.157488 0.000949 0.000000 -0.000355 0.001013 !forc 5 9 3.405094 5.409855 1.297810 0.000365 0.000000 0.000639 0.000736 !forc 6 19 10.891653 1.803285 45.732970 -0.000365 0.000000 -0.000639 0.000736 !forc 7 10 10.967387 5.409855 1.295784 -0.000163 0.000000 0.000644 0.000664 !forc 8 20 3.329360 1.803285 45.734996 0.000163 0.000000 -0.000644 0.000664 !forc 9 6 7.055614 1.803285 6.210487 -0.000559 0.000000 0.000157 0.000581 !forc 10 16 7.241133 5.409855 40.820293 0.000559 0.000000 -0.000157 0.000581 F_ENF = ./nfefn.data , newly opened max. optimal force obtained from the BFGS update : 0.0038329931 ! iteration_ionic = 11 alf = 2.166667 aamin = 13.000000 ! kg = 42143 newldg = 13991 Ewald sum = 0.230753087086D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 630) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04200 19.53 8 1 2 11 betar_dot_Psi 0.03800 17.67 12 2 3 8 m_XC_cal_potential 0.03500 16.28 3 3 4 13 m_ES_WF_in_Rspace(1) 0.02900 13.49 42 4 5 26 m_Force_term_drv_of_flmt 0.01600 7.44 1 5 6 16 evolve_WFs_in_subspace 0.01200 5.58 2 6 7 12 energy_eigen_values 0.01000 4.65 4 7 8 29 m_ES_wf_extrpl 0.00800 3.72 1 8 9 22 m_CD_softpart 0.00700 3.26 1 9 10 10 modified_gram_schmidt 0.00500 2.33 4 10 Total cputime of ( 630 )-th iteration 0.21500 / 129.847 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 631 6 11 1 ---- TOTAL ENERGY FOR 631 -TH ITER= -78.605650749685 edel = -0.130747D-04 : SOLVER = SUBMAT + PKOSUGI KI= 29.904988748275 HA= 305.797739330866 XC= -23.791401070784 LO= -638.601989975373 NL= 17.331925130885 EW= 230.753087086446 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 631) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06000 22.99 6 1 2 17 decide_correction_vector 0.05500 21.07 6 2 3 15 m_ES_Vnonlocal_W 0.04300 16.48 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04200 16.09 54 4 5 20 prepare_Hloc_phi 0.03800 14.56 6 5 6 11 betar_dot_Psi 0.02900 11.11 10 6 7 8 m_XC_cal_potential 0.02400 9.20 2 7 8 16 evolve_WFs_in_subspace 0.01300 4.98 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00900 3.45 6 9 10 22 m_CD_softpart 0.00700 2.68 1 10 Total cputime of ( 631 )-th iteration 0.26100 / 130.108 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 632 6 11 2 ---- TOTAL ENERGY FOR 632 -TH ITER= -78.605650779893 edel = -0.302084D-07 : SOLVER = SUBMAT + PKOSUGI KI= 29.904998503556 HA= 305.797593647865 XC= -23.791403009636 LO= -638.601871479645 NL= 17.331944471521 EW= 230.753087086446 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 633 6 11 3 ---- TOTAL ENERGY FOR 633 -TH ITER= -78.605650784411 edel = -0.451789D-08 : SOLVER = SUBMAT + RMM3 KI= 29.904999942809 HA= 305.797869464302 XC= -23.791403234369 LO= -638.602151480884 NL= 17.331947437284 EW= 230.753087086446 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 633) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04200 26.09 8 1 2 11 betar_dot_Psi 0.03100 19.25 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 18.01 36 3 4 8 m_XC_cal_potential 0.02300 14.29 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.70 2 5 6 22 m_CD_softpart 0.00700 4.35 1 6 7 12 energy_eigen_values 0.00600 3.73 2 7 8 10 modified_gram_schmidt 0.00200 1.24 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 10 25 m_CD_mix_pulay 0.00100 0.62 1 10 Total cputime of ( 633 )-th iteration 0.16100 / 130.530 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 634 6 11 4 ---- TOTAL ENERGY FOR 634 -TH ITER= -78.605650786347 edel = -0.193552D-08 : SOLVER = SUBMAT + RMM3 KI= 29.905001361817 HA= 305.798016461338 XC= -23.791403493458 LO= -638.602301674037 NL= 17.331949471547 EW= 230.753087086446 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1936D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.673749305329D-03 at the iteration_ionic of 11 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 11 634 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 9 3.405290 5.409855 1.298659 0.000410 0.000000 0.000535 0.000674 !forc 2 19 10.891457 1.803285 45.732120 -0.000410 0.000000 -0.000535 0.000674 !forc 3 10 10.966526 5.409855 1.296344 -0.000065 0.000000 0.000549 0.000553 !forc 4 20 3.330221 1.803285 45.734435 0.000065 0.000000 -0.000549 0.000553 !forc 5 3 3.863689 1.803285 9.346438 -0.000184 0.000000 -0.000498 0.000531 !forc 6 13 10.433058 5.409855 37.684341 0.000184 0.000000 0.000498 0.000531 !forc 7 6 7.054401 1.803285 6.210632 -0.000404 0.000000 0.000340 0.000528 !forc 8 16 7.242346 5.409855 40.820147 0.000404 0.000000 -0.000340 0.000528 !forc 9 14 3.735939 5.409855 37.872530 -0.000460 0.000000 0.000240 0.000518 !forc 10 4 10.560808 1.803285 9.158250 0.000460 0.000000 -0.000240 0.000518 STRESS TENSOR KI 0.0040601491 0.0000000000 0.0000065883 0.0000000000 0.0040860098 0.0000000000 0.0000065883 0.0000000000 0.0041348764 STRESS TENSOR G1 -0.0004066935 -0.0000000000 -0.0000042907 -0.0000000000 -0.0004049894 -0.0000000000 -0.0000042907 -0.0000000000 -0.0004163132 STRESS TENSOR G2 0.0002879177 0.0000000000 0.0000028502 0.0000000000 0.0002877596 0.0000000000 0.0000028502 0.0000000000 0.0002937074 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0013778644 -0.0000000000 0.0000000000 -0.0000000000 -0.0013778644 -0.0000000000 -0.0000000000 -0.0000000000 -0.0013778644 STRESS TENSOR XC -0.0014966402 -0.0000000000 -0.0000014405 -0.0000000000 -0.0014950941 -0.0000000000 -0.0000014405 -0.0000000000 -0.0015004703 STRESS TENSOR LO -0.1267438799 -0.0000000000 0.0009731154 -0.0000000000 -0.1287041570 0.0000000000 0.0009731154 0.0000000000 0.1224911060 STRESS TENSOR HA 0.0612959511 0.0000000000 -0.0003128511 0.0000000000 0.0621086054 -0.0000000000 -0.0003128511 -0.0000000000 -0.0606137111 STRESS TENSOR NL 0.0049865628 0.0000000000 -0.0000503495 0.0000000000 0.0049942861 0.0000000000 -0.0000503495 0.0000000000 0.0049586826 STRESS TENSOR EW 0.0578716709 0.0000000000 -0.0006167080 0.0000000000 0.0589993608 -0.0000000000 -0.0006167080 -0.0000000000 -0.0694895455 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000261862 -0.0000000000 -0.0000016454 -0.0000000000 -0.0000109890 -0.0000000000 -0.0000016454 -0.0000000000 -0.0000190619 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000261862 -0.0000000000 -0.0000016454 -0.0000000000 -0.0000109890 -0.0000000000 -0.0000016454 -0.0000000000 -0.0000190619 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.37797867 5.40985503 12.08317375 0.3060360 0.7500000 0.2569379 !ion 2 8.50049147 5.40985503 10.66623538 0.5931878 0.7500000 0.2269222 !ion 3 3.86368872 1.80328501 9.34643836 0.2699797 0.2500000 0.1987554 !ion 4 10.56080775 1.80328501 9.15824984 0.7366340 0.2500000 0.1949205 !ion 5 0.08381984 1.80328501 6.88971553 0.0063934 0.2500000 0.1464442 !ion 6 7.05440090 1.80328501 6.21063219 0.4920637 0.2500000 0.1321819 !ion 7 0.01256584 5.40985503 4.22022284 0.0012141 0.7500000 0.0897019 !ion 8 7.19354561 5.40985503 3.62347913 0.5015521 0.7500000 0.0771950 !ion 9 3.40528972 5.40985503 1.29865927 0.2373919 0.7500000 0.0276871 !ion 10 10.96652573 5.40985503 1.29634441 0.7642746 0.7500000 0.0278242 !ion 11 9.91876832 1.80328501 34.94760570 0.6939640 0.2500000 0.7430621 !ion 12 5.79625551 1.80328501 36.36454407 0.4068122 0.2500000 0.7730778 !ion 13 10.43305826 5.40985503 37.68434109 0.7300203 0.7500000 0.8012446 !ion 14 3.73593923 5.40985503 37.87252961 0.2633660 0.7500000 0.8050795 !ion 15 -0.13797773 5.40985503 40.15769997 -0.0063934 0.7500000 0.8535558 !ion 16 7.24234609 5.40985503 40.82014726 0.5079363 0.7500000 0.8678181 !ion 17 -0.06672373 1.80328501 42.82719266 -0.0012141 0.2500000 0.9102981 !ion 18 7.10320138 1.80328501 43.40730032 0.4984479 0.2500000 0.9228050 !ion 19 10.89145727 1.80328501 45.73212018 0.7626081 0.2500000 0.9723129 !ion 20 3.33022125 1.80328501 45.73443504 0.2357254 0.2500000 0.9721758 tag_diis_history hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.04542645 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 -0.001838 0.009814 0.016583 0.063443 0.074496 0.091610 ik = 2 0.022077 0.035535 0.041978 0.090742 0.092293 0.121905 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.04300 8 2 3 11 betar_dot_Psi 0.03100 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02600 36 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01200 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00400 2 8 9 10 modified_gram_schmidt 0.00300 2 9 10 23 m_CD_hardpart 0.00100 1 10 11 28 m_Force_term_Elocal_and_Epc 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.306036 0.750000 0.256938 4.3780 5.4099 12.0832 1 1 1 !** 2 0.593188 0.750000 0.226922 8.5005 5.4099 10.6662 1 1 1 !** 3 0.269980 0.250000 0.198755 3.8637 1.8033 9.3464 1 1 1 !** 4 0.736634 0.250000 0.194920 10.5608 1.8033 9.1582 1 1 1 !** 5 0.006393 0.250000 0.146444 0.0838 1.8033 6.8897 1 1 1 !** 6 0.492064 0.250000 0.132182 7.0544 1.8033 6.2106 1 1 1 !** 7 0.001214 0.750000 0.089702 0.0126 5.4099 4.2202 1 1 1 !** 8 0.501552 0.750000 0.077195 7.1935 5.4099 3.6235 1 1 1 !** 9 0.237392 0.750000 0.027687 3.4053 5.4099 1.2987 1 1 1 !** 10 0.764275 0.750000 0.027824 10.9665 5.4099 1.2963 1 1 1 !** 11 0.693964 0.250000 0.743062 9.9188 1.8033 34.9476 1 1 1 !** 12 0.406812 0.250000 0.773078 5.7963 1.8033 36.3645 1 1 1 !** 13 0.730020 0.750000 0.801245 10.4331 5.4099 37.6843 1 1 1 !** 14 0.263366 0.750000 0.805080 3.7359 5.4099 37.8725 1 1 1 !** 15 -0.006393 0.750000 0.853556 -0.1380 5.4099 40.1577 1 1 1 !** 16 0.507936 0.750000 0.867818 7.2423 5.4099 40.8201 1 1 1 !** 17 -0.001214 0.250000 0.910298 -0.0667 1.8033 42.8272 1 1 1 !** 18 0.498448 0.250000 0.922805 7.1032 1.8033 43.4073 1 1 1 !** 19 0.762608 0.250000 0.972313 10.8915 1.8033 45.7321 1 1 1 !** 20 0.235725 0.250000 0.972176 3.3302 1.8033 45.7344 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.3509048778 0.0000000000 -0.0166360441 b_vector 0.0000000000 7.2131400388 -0.0000000000 c_vector -0.0541578905 -0.0000000000 47.0474154937 -- stress tensor obtained from iteration_unit_cell 6 -- -0.0000261862 -0.0000000000 -0.0000016454 -0.0000000000 -0.0000109890 -0.0000000000 -0.0000016454 -0.0000000000 -0.0000190619 -- current cps and pos -- 4.3779786698 5.4098550291 12.0831737465 0.3060360251 0.7500000000 0.2569379178 8.5004914743 5.4098550291 10.6662353767 0.5931877589 0.7500000000 0.2269222137 3.8636887237 1.8032850097 9.3464383608 0.2699796934 0.2500000000 0.1987554397 10.5608077538 1.8032850097 9.1582498423 0.7366339841 0.2500000000 0.1949204738 0.0838198437 1.8032850097 6.8897155264 0.0063933915 0.2500000000 0.1464442162 7.0544009013 1.8032850097 6.2106321881 0.4920637170 0.2500000000 0.1321819300 0.0125658437 5.4098550291 4.2202228363 0.0012141332 0.7500000000 0.0897019101 7.1935456054 5.4098550291 3.6234791298 0.5015520890 0.7500000000 0.0771949518 3.4052897185 5.4098550291 1.2986592665 0.2373919432 0.7500000000 0.0276871432 10.9665257340 5.4098550291 1.2963444058 0.7642746384 0.7500000000 0.0278242471 9.9187683175 1.8032850097 34.9476057032 0.6939639749 0.2500000000 0.7430620822 5.7962555130 1.8032850097 36.3645440730 0.4068122411 0.2500000000 0.7730777863 10.4330582636 5.4098550291 37.6843410888 0.7300203066 0.7500000000 0.8012445603 3.7359392335 5.4098550291 37.8725296074 0.2633660159 0.7500000000 0.8050795262 -0.1379777342 5.4098550291 40.1576999673 -0.0063933915 0.7500000000 0.8535557838 7.2423460860 5.4098550291 40.8201472616 0.5079362830 0.7500000000 0.8678180700 -0.0667237342 1.8032850097 42.8271926574 -0.0012141332 0.2500000000 0.9102980899 7.1032013820 1.8032850097 43.4073003199 0.4984479110 0.2500000000 0.9228050482 10.8914572689 1.8032850097 45.7321201832 0.7626080568 0.2500000000 0.9723128568 3.3302212533 1.8032850097 45.7344350438 0.2357253616 0.2500000000 0.9721757529 -- max. stress : 0.0000261862 -- -- force acting on the unit cell -- a_vector -0.0003757686 -0.0000000000 -0.0000232965 b_vector 0.0000000000 -0.0000792653 0.0000000000 c_vector -0.0000759957 0.0000000000 -0.0008967231 !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0565306677 0.0000000000 -0.0058299132 b_vector 0.0000000000 -0.0150075519 -0.0000000000 c_vector -0.0189792400 -0.0000000000 -0.0690498657 max: 0.0690498657 -- new lattice -- a_vector 14.2943742100 0.0000000000 -0.0224659572 b_vector 0.0000000000 7.1981324869 -0.0000000000 c_vector -0.0731371305 -0.0000000000 46.9783656280 -- new cps and pos -- 4.3558017625 5.3985993652 12.0636480543 0.3060360251 0.7500000000 0.2569379178 8.4626513630 5.3985993652 10.6471081952 0.5931877589 0.7500000000 0.2269222137 3.8446543642 1.7995331217 9.3311403662 0.2699796934 0.2500000000 0.1987554397 10.5154659004 1.7995331217 9.1404960976 0.7366339841 0.2500000000 0.1949204738 0.0806790211 1.7995331217 6.8795663000 0.0063933915 0.2500000000 0.1464442162 7.0240754982 1.7995331217 6.1986363549 0.4920637170 0.2500000000 0.1321819300 0.0107947339 5.3985993652 4.2140218532 0.0012141332 0.7500000000 0.0897019101 7.1637274293 5.3985993652 3.6152248236 0.5015520890 0.7500000000 0.0771949518 3.3913443125 5.3985993652 1.2953634985 0.2373919432 0.7500000000 0.0276871432 10.9227926953 5.3985993652 1.2899674905 0.7642746384 0.7500000000 0.0278242471 9.8654353170 1.7995331217 34.8922516165 0.6939639749 0.2500000000 0.7430620822 5.7585857165 1.7995331217 36.3087914756 0.4068122411 0.2500000000 0.7730777863 10.3765827154 5.3985993652 37.6247593046 0.7300203066 0.7500000000 0.8012445603 3.7057711792 5.3985993652 37.8154035732 0.2633660159 0.7500000000 0.8050795262 -0.1538161516 5.3985993652 40.0987993280 -0.0063933915 0.7500000000 0.8535557838 7.1971615813 5.3985993652 40.7572633159 0.5079362830 0.7500000000 0.8678180700 -0.0839318644 1.7995331217 42.7643437748 -0.0012141332 0.2500000000 0.9102980899 7.0575096502 1.7995331217 43.3406748472 0.4984479110 0.2500000000 0.9228050482 10.8298927671 1.7995331217 45.6605361722 0.7626080568 0.2500000000 0.9723128568 3.2984443843 1.7995331217 45.6659321803 0.2357253616 0.2500000000 0.9721757529 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4396 -0.0000 0.0002 14.2944 0.0000 -0.0731 0.0000 0.8729 0.0000 0.0000 7.1981 -0.0000 0.0007 0.0000 0.1337 -0.0225 -0.0000 46.9784 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.29439 a2= 7.19813 a3= 46.97842 a.u. a = 90.00000 b = 90.17925 g = 90.00000 deg. axis angle 18.74975 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4396 -0.0000 0.0002 14.2944 0.0000 -0.0731 0.0000 0.8729 0.0000 0.0000 7.1981 -0.0000 0.0007 0.0000 0.1337 -0.0225 -0.0000 46.9784 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.355801763 5.398599365 12.063648054 0.000000000 2 8.462651363 5.398599365 10.647108195 0.000000000 3 3.844654364 1.799533122 9.331140366 0.000000000 4 10.515465900 1.799533122 9.140496098 0.000000000 5 0.080679021 1.799533122 6.879566300 0.000000000 6 7.024075498 1.799533122 6.198636355 0.000000000 7 0.010794734 5.398599365 4.214021853 0.000000000 8 7.163727429 5.398599365 3.615224824 0.000000000 9 3.391344312 5.398599365 1.295363499 0.000000000 10 10.922792695 5.398599365 1.289967491 0.000000000 11 9.865435317 1.799533122 34.892251616 0.000000000 12 5.758585717 1.799533122 36.308791476 0.000000000 13 10.376582715 5.398599365 37.624759305 0.000000000 14 3.705771179 5.398599365 37.815403573 0.000000000 15 -0.153816152 5.398599365 40.098799328 0.000000000 16 7.197161581 5.398599365 40.757263316 0.000000000 17 -0.083931864 1.799533122 42.764343775 0.000000000 18 7.057509650 1.799533122 43.340674847 0.000000000 19 10.829892767 1.799533122 45.660536172 0.000000000 20 3.298444384 1.799533122 45.665932180 0.000000000 === Symmetrized internal coordinates === 1 0.306036025 0.750000000 0.256937918 2 0.593187759 0.750000000 0.226922214 3 0.269979693 0.250000000 0.198755440 4 0.736633984 0.250000000 0.194920474 5 0.006393392 0.250000000 0.146444216 6 0.492063717 0.250000000 0.132181930 7 0.001214133 0.750000000 0.089701910 8 0.501552089 0.750000000 0.077194952 9 0.237391943 0.750000000 0.027687143 10 0.764274638 0.750000000 0.027824247 11 0.693963975 0.250000000 0.743062082 12 0.406812241 0.250000000 0.773077786 13 0.730020307 0.750000000 0.801244560 14 0.263366016 0.750000000 0.805079526 15 -0.006393392 0.750000000 0.853555784 16 0.507936283 0.750000000 0.867818070 17 -0.001214133 0.250000000 0.910298090 18 0.498447911 0.250000000 0.922805048 19 0.762608057 0.250000000 0.972312857 20 0.235725362 0.250000000 0.972175753 === Lattice parameters === a ,b ,c = 14.29439186 7.19813249 46.97842256 Bohr alpha,beta,gamma = 90.00000000 90.17924913 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 3.5991 0.0000 1.0000 0.0000 0.5000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 3.5991 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 60 KNXP,KNYP,KNZP = 19 10 60 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 60 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5263 41833 41833 !pwBS kgp_reduced = 41833 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 41833 !kgp = 41833 !kgp_reduced = 41833 !|| ista_kngp, iend_kngp = 1, 2092, mp_kngp = 2092, kngp = 41833 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 639 n_rGpv = 19 10 60 mmdim = 38 20 120 !pwBS: g_list size = 38 20 120 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 53708672 55485248 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 54299392 60097856 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1098 -0.3273 0.0667 -0.2500 -0.3750 0.5000 0.5000 2 -0.1098 -0.1091 0.0667 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5242 5242 6533 !# JJT(=sum(iba)) = 10441 MEAN GRV = 3.99967823 !# pwbs kg_gamma = 0 ! iba( 1) = 5199, nbase( 5199, 1) = 6533 ! iba( 2) = 5242, nbase( 5242, 2) = 5911 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2092, mp_kgpm = 2092, kgpm = 41833 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5199 <> !|| ik = 2 iba( 2) = 5242 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.001975276759 !PP TOTAL ENERGY CORRECTION FROM PS = -0.1975276759D-02 alf = 2.166667 aamin = 13.000000 ! kg = 41833 newldg = 13877 Ewald sum = 0.231967308002D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.89800 1 1 2 8 m_XC_cal_potential 0.08700 4 2 3 15 m_ES_Vnonlocal_W 0.04300 8 3 4 11 betar_dot_Psi 0.03700 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03100 42 5 6 2 m_PP_vanderbilt_type 0.01700 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 16 evolve_WFs_in_subspace 0.01200 2 8 9 4 m_PP_local_part 0.01100 1 9 10 12 energy_eigen_values 0.00900 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00500 4 12 13 23 m_CD_hardpart 0.00100 1 13 14 1 m_IS_symm_check_of_pos 0.00100 1 14 15 28 m_Force_term_Elocal_and_Epc 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 635 7 1 1 ---- TOTAL ENERGY FOR 635 -TH ITER= -48.093287870121 edel = 0.305124D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.356659564168 HA= 234.857036173212 XC= -21.818966079347 LO= -561.694611112092 NL= 17.239285582095 EW= 231.967308001843 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1047, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 635) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06300 24.14 6 1 2 17 decide_correction_vector 0.05800 22.22 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 16.48 54 3 4 20 prepare_Hloc_phi 0.03800 14.56 6 4 5 15 m_ES_Vnonlocal_W 0.03500 13.41 8 5 6 8 m_XC_cal_potential 0.02400 9.20 2 6 7 11 betar_dot_Psi 0.02400 9.20 10 7 8 16 evolve_WFs_in_subspace 0.01400 5.36 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01300 4.98 6 9 10 22 m_CD_softpart 0.00700 2.68 1 10 Total cputime of ( 635 )-th iteration 0.26100 / 132.058 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 636 7 1 2 ---- TOTAL ENERGY FOR 636 -TH ITER= -75.978403749091 edel = -0.278851D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.681822586176 HA= 326.977724394461 XC= -24.241470917171 LO= -664.175341552010 NL= 20.811553737609 EW= 231.967308001843 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 188, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 637 7 1 3 ---- TOTAL ENERGY FOR 637 -TH ITER= -77.793101125064 edel = -0.181470D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.595228913254 HA= 323.512010955596 XC= -24.357279496278 LO= -660.179947040606 NL= 19.669577541127 EW= 231.967308001843 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 638 7 1 4 ---- TOTAL ENERGY FOR 638 -TH ITER= -78.216974035227 edel = -0.423873D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.159168605041 HA= 320.863087523214 XC= -24.252691217289 LO= -656.869734409964 NL= 18.915887461928 EW= 231.967308001843 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 639 7 1 5 ---- TOTAL ENERGY FOR 639 -TH ITER= -78.430409629995 edel = -0.213436D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.275104046037 HA= 317.668693464015 XC= -23.937734184742 LO= -652.042369162286 NL= 17.638588205138 EW= 231.967308001843 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 639) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.07000 25.74 6 1 2 17 decide_correction_vector 0.06200 22.79 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 15.44 54 3 4 20 prepare_Hloc_phi 0.03800 13.97 6 4 5 15 m_ES_Vnonlocal_W 0.03400 12.50 8 5 6 11 betar_dot_Psi 0.02600 9.56 10 6 7 8 m_XC_cal_potential 0.02400 8.82 2 7 8 19 m_ES_orthogonal_phi_to_WFs 0.01600 5.88 6 8 9 16 evolve_WFs_in_subspace 0.01500 5.51 2 9 10 22 m_CD_softpart 0.00800 2.94 1 10 Total cputime of ( 639 )-th iteration 0.27200 / 133.114 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 640 7 1 6 ---- TOTAL ENERGY FOR 640 -TH ITER= -78.461776300459 edel = -0.313667D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.285683873378 HA= 317.000503454132 XC= -23.939632311614 LO= -651.379153537363 NL= 17.603514219165 EW= 231.967308001843 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 640) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06400 24.43 6 1 2 17 decide_correction_vector 0.05700 21.76 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 16.41 54 3 4 20 prepare_Hloc_phi 0.03800 14.50 6 4 5 15 m_ES_Vnonlocal_W 0.03700 14.12 8 5 6 8 m_XC_cal_potential 0.02400 9.16 2 6 7 11 betar_dot_Psi 0.02300 8.78 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.73 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.58 6 9 10 22 m_CD_softpart 0.00700 2.67 1 10 Total cputime of ( 640 )-th iteration 0.26200 / 133.375 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 641 7 1 7 ---- TOTAL ENERGY FOR 641 -TH ITER= -78.522413881787 edel = -0.606376D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.258321468092 HA= 314.700120223877 XC= -23.930353413324 LO= -648.988554888039 NL= 17.470744725764 EW= 231.967308001843 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 642 7 1 8 ---- TOTAL ENERGY FOR 642 -TH ITER= -78.544833888241 edel = -0.224200D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.176442389707 HA= 313.650896875977 XC= -23.900884161920 LO= -647.838728859486 NL= 17.400131865637 EW= 231.967308001843 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 286, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 643 7 1 9 ---- TOTAL ENERGY FOR 643 -TH ITER= -78.589025735497 edel = -0.441918D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.087557026571 HA= 310.160924076805 XC= -23.867292146811 LO= -644.332065211030 NL= 17.394542517125 EW= 231.967308001843 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 867, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 643) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.07000 24.48 6 1 2 17 decide_correction_vector 0.06000 20.98 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04500 15.73 54 3 4 20 prepare_Hloc_phi 0.04000 13.99 6 4 5 15 m_ES_Vnonlocal_W 0.03700 12.94 8 5 6 8 m_XC_cal_potential 0.03600 12.59 2 6 7 11 betar_dot_Psi 0.02200 7.69 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.24 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01400 4.90 6 9 10 22 m_CD_softpart 0.00800 2.80 1 10 Total cputime of ( 643 )-th iteration 0.28600 / 134.184 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 644 7 1 10 ---- TOTAL ENERGY FOR 644 -TH ITER= -78.594440048001 edel = -0.541431D-02 : SOLVER = SUBMAT + PKOSUGI KI= 30.067889326737 HA= 309.392891508770 XC= -23.860223689521 LO= -643.545797439200 NL= 17.383492243371 EW= 231.967308001843 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2613, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 644) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06400 24.43 6 1 2 17 decide_correction_vector 0.05500 20.99 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 16.41 54 3 4 20 prepare_Hloc_phi 0.03900 14.89 6 4 5 15 m_ES_Vnonlocal_W 0.03800 14.50 8 5 6 8 m_XC_cal_potential 0.02300 8.78 2 6 7 11 betar_dot_Psi 0.02100 8.02 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.73 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.20 6 9 10 22 m_CD_softpart 0.00800 3.05 1 10 Total cputime of ( 644 )-th iteration 0.26200 / 134.446 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 645 7 1 11 ---- TOTAL ENERGY FOR 645 -TH ITER= -78.597855424175 edel = -0.341538D-02 : SOLVER = SUBMAT + RMM3 KI= 30.083553845580 HA= 309.250451126148 XC= -23.863773483436 LO= -643.436151541438 NL= 17.400756627128 EW= 231.967308001843 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2969, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 645) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03600 22.50 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02600 16.25 36 2 3 11 betar_dot_Psi 0.02300 14.38 10 3 4 8 m_XC_cal_potential 0.02300 14.37 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.38 2 5 6 10 modified_gram_schmidt 0.01300 8.12 2 6 7 22 m_CD_softpart 0.00700 4.38 1 7 8 12 energy_eigen_values 0.00500 3.12 2 8 9 25 m_CD_mix_pulay 0.00100 0.62 1 9 Total cputime of ( 645 )-th iteration 0.16000 / 134.606 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 646 7 1 12 ---- TOTAL ENERGY FOR 646 -TH ITER= -78.600850483602 edel = -0.299506D-02 : SOLVER = SUBMAT + RMM3 KI= 30.066657905003 HA= 308.728518742664 XC= -23.857435687442 LO= -642.898363596362 NL= 17.392464150692 EW= 231.967308001843 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4341, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 647 7 1 13 ---- TOTAL ENERGY FOR 647 -TH ITER= -78.603774481595 edel = -0.292400D-02 : SOLVER = SUBMAT + RMM3 KI= 30.036285455927 HA= 308.009328326644 XC= -23.844885112876 LO= -642.153007331888 NL= 17.381196178754 EW= 231.967308001843 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4888, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 648 7 1 14 ---- TOTAL ENERGY FOR 648 -TH ITER= -78.604667197686 edel = -0.892716D-03 : SOLVER = SUBMAT + RMM3 KI= 30.021262159999 HA= 307.646219499516 XC= -23.838718064798 LO= -641.765928516270 NL= 17.365189722024 EW= 231.967308001843 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3116, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 649 7 1 15 ---- TOTAL ENERGY FOR 649 -TH ITER= -78.605046083666 edel = -0.378886D-03 : SOLVER = SUBMAT + RMM3 KI= 30.015338555602 HA= 307.521899459969 XC= -23.836663745282 LO= -641.641416605557 NL= 17.368488249758 EW= 231.967308001843 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2990, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 650 7 1 16 ---- TOTAL ENERGY FOR 650 -TH ITER= -78.605232170976 edel = -0.186087D-03 : SOLVER = SUBMAT + RMM3 KI= 29.999171905265 HA= 307.102802686471 XC= -23.830776962339 LO= -641.202855093422 NL= 17.359117291206 EW= 231.967308001843 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 651 7 1 17 ---- TOTAL ENERGY FOR 651 -TH ITER= -78.605327538155 edel = -0.953672D-04 : SOLVER = SUBMAT + RMM3 KI= 29.998491275849 HA= 307.263571774518 XC= -23.830740498070 LO= -641.360003761714 NL= 17.356045669419 EW= 231.967308001843 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 652 7 1 18 ---- TOTAL ENERGY FOR 652 -TH ITER= -78.605356655039 edel = -0.291169D-04 : SOLVER = SUBMAT + RMM3 KI= 29.996201243046 HA= 307.201054006293 XC= -23.829874780437 LO= -641.295703939642 NL= 17.355658813857 EW= 231.967308001843 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 653 7 1 19 ---- TOTAL ENERGY FOR 653 -TH ITER= -78.605385876960 edel = -0.292219D-04 : SOLVER = SUBMAT + RMM3 KI= 29.995610164369 HA= 307.113197209448 XC= -23.829507426621 LO= -641.209446223834 NL= 17.357452397833 EW= 231.967308001843 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 654 7 1 20 ---- TOTAL ENERGY FOR 654 -TH ITER= -78.605384804213 edel = 0.107275D-05 : SOLVER = SUBMAT + RMM3 KI= 29.994358450937 HA= 307.060128268925 XC= -23.828961109208 LO= -641.155165441390 NL= 17.356947024681 EW= 231.967308001843 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 655 7 1 21 ---- TOTAL ENERGY FOR 655 -TH ITER= -78.605389709164 edel = -0.490495D-05 : SOLVER = SUBMAT + RMM3 KI= 29.995241351174 HA= 307.086378517191 XC= -23.829307421999 LO= -641.182457219484 NL= 17.357447062110 EW= 231.967308001843 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 656 7 1 22 ---- TOTAL ENERGY FOR 656 -TH ITER= -78.605390546662 edel = -0.837497D-06 : SOLVER = SUBMAT + RMM3 KI= 29.995193086393 HA= 307.084763984472 XC= -23.829263227411 LO= -641.180777022456 NL= 17.357384630497 EW= 231.967308001843 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 657 7 1 23 ---- TOTAL ENERGY FOR 657 -TH ITER= -78.605391103851 edel = -0.557189D-06 : SOLVER = SUBMAT + RMM3 KI= 29.995213769170 HA= 307.090951807245 XC= -23.829273590629 LO= -641.186923891696 NL= 17.357332800216 EW= 231.967308001843 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 658 7 1 24 ---- TOTAL ENERGY FOR 658 -TH ITER= -78.605391380904 edel = -0.277053D-06 : SOLVER = SUBMAT + RMM3 KI= 29.995306381498 HA= 307.100408041903 XC= -23.829311693619 LO= -641.196430043814 NL= 17.357327931286 EW= 231.967308001843 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 659 7 1 25 ---- TOTAL ENERGY FOR 659 -TH ITER= -78.605391475980 edel = -0.950757D-07 : SOLVER = SUBMAT + RMM3 KI= 29.995218305144 HA= 307.097892956957 XC= -23.829275154323 LO= -641.193837868288 NL= 17.357302282686 EW= 231.967308001843 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 660 7 1 26 ---- TOTAL ENERGY FOR 660 -TH ITER= -78.605391524179 edel = -0.481990D-07 : SOLVER = SUBMAT + RMM3 KI= 29.995157036158 HA= 307.098243248697 XC= -23.829253333285 LO= -641.194154997676 NL= 17.357308520085 EW= 231.967308001843 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 661 7 1 27 ---- TOTAL ENERGY FOR 661 -TH ITER= -78.605391550142 edel = -0.259634D-07 : SOLVER = SUBMAT + RMM3 KI= 29.995162068324 HA= 307.098960044379 XC= -23.829253918786 LO= -641.194880852536 NL= 17.357313106634 EW= 231.967308001843 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 662 7 1 28 ---- TOTAL ENERGY FOR 662 -TH ITER= -78.605391559454 edel = -0.931213D-08 : SOLVER = SUBMAT + RMM3 KI= 29.995196311732 HA= 307.099965041456 XC= -23.829266730704 LO= -641.195923992150 NL= 17.357329808369 EW= 231.967308001843 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 663 7 1 29 ---- TOTAL ENERGY FOR 663 -TH ITER= -78.605391570466 edel = -0.110120D-07 : SOLVER = SUBMAT + RMM3 KI= 29.995184911253 HA= 307.099356000306 XC= -23.829262153720 LO= -641.195304087839 NL= 17.357325757690 EW= 231.967308001843 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 664 7 1 30 ---- TOTAL ENERGY FOR 664 -TH ITER= -78.605391573848 edel = -0.338213D-08 : SOLVER = SUBMAT + RMM3 KI= 29.995182919003 HA= 307.099193348845 XC= -23.829260957909 LO= -641.195141622558 NL= 17.357326736928 EW= 231.967308001843 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 665 7 1 31 ---- TOTAL ENERGY FOR 665 -TH ITER= -78.605391576139 edel = -0.229052D-08 : SOLVER = SUBMAT + RMM3 KI= 29.995179025644 HA= 307.099152948417 XC= -23.829259398892 LO= -641.195096754322 NL= 17.357324601171 EW= 231.967308001843 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 666 7 1 32 ---- TOTAL ENERGY FOR 666 -TH ITER= -78.605391577342 edel = -0.120357D-08 : SOLVER = SUBMAT + RMM3 KI= 29.995181666103 HA= 307.099085346170 XC= -23.829260285332 LO= -641.195033153050 NL= 17.357326846923 EW= 231.967308001843 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1204D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.161810878321D-02 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 666 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.355802 5.398599 12.063648 -0.001116 0.000000 0.001172 0.001618 !forc 2 11 9.865435 1.799533 34.892252 0.001116 0.000000 -0.001172 0.001618 !forc 3 4 10.515466 1.799533 9.140496 0.001267 0.000000 0.000148 0.001276 !forc 4 14 3.705771 5.398599 37.815404 -0.001267 0.000000 -0.000148 0.001276 !forc 5 12 5.758586 1.799533 36.308791 -0.000448 0.000000 -0.000506 0.000676 !forc 6 2 8.462651 5.398599 10.647108 0.000448 0.000000 0.000506 0.000676 !forc 7 5 0.080679 1.799533 6.879566 -0.000487 0.000000 0.000166 0.000515 !forc 8 15 -0.153816 5.398599 40.098799 0.000487 0.000000 -0.000166 0.000515 !forc 9 6 7.024075 1.799533 6.198636 -0.000423 0.000000 0.000026 0.000424 !forc 10 16 7.197162 5.398599 40.757263 0.000423 0.000000 -0.000026 0.000424 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 41833 newldg = 13877 Ewald sum = 0.231843638258D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 666) >> no id subroutine name time(sec) r(%) count no(2) 1 13 m_ES_WF_in_Rspace(1) 0.03500 16.91 42 1 2 8 m_XC_cal_potential 0.03500 16.91 3 2 3 15 m_ES_Vnonlocal_W 0.03400 16.43 8 3 4 11 betar_dot_Psi 0.02800 13.53 12 4 5 10 modified_gram_schmidt 0.01600 7.73 4 5 6 16 evolve_WFs_in_subspace 0.01500 7.25 2 6 7 26 m_Force_term_drv_of_flmt 0.01500 7.25 1 7 8 12 energy_eigen_values 0.01200 5.80 4 8 9 22 m_CD_softpart 0.00700 3.38 1 9 10 6 m_IS_structure_factor 0.00100 0.48 1 10 Total cputime of ( 666 )-th iteration 0.20700 / 138.021 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 667 7 2 1 ---- TOTAL ENERGY FOR 667 -TH ITER= -78.605418064569 edel = -0.264872D-04 : SOLVER = SUBMAT + PKOSUGI KI= 29.988412612355 HA= 306.971039313713 XC= -23.826574470253 LO= -640.937449886207 NL= 17.355516108173 EW= 231.843638257651 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 667) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06400 24.43 6 1 2 17 decide_correction_vector 0.05600 21.37 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.03 54 3 4 20 prepare_Hloc_phi 0.03900 14.89 6 4 5 15 m_ES_Vnonlocal_W 0.03800 14.50 8 5 6 8 m_XC_cal_potential 0.02400 9.16 2 6 7 11 betar_dot_Psi 0.02300 8.78 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.73 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.20 6 9 10 22 m_CD_softpart 0.00800 3.05 1 10 Total cputime of ( 667 )-th iteration 0.26200 / 138.283 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 668 7 2 2 ---- TOTAL ENERGY FOR 668 -TH ITER= -78.605419660414 edel = -0.159585D-05 : SOLVER = SUBMAT + PKOSUGI KI= 29.988633465225 HA= 306.971368802410 XC= -23.826648112234 LO= -640.938235606011 NL= 17.355823532545 EW= 231.843638257651 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 669 7 2 3 ---- TOTAL ENERGY FOR 669 -TH ITER= -78.605420258585 edel = -0.598171D-06 : SOLVER = SUBMAT + RMM3 KI= 29.988830781219 HA= 306.972896946337 XC= -23.826717037077 LO= -640.940015479079 NL= 17.355946272365 EW= 231.843638257651 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 8 Subroutines ( 669) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03500 22.01 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02600 16.35 36 2 3 11 betar_dot_Psi 0.02300 14.47 10 3 4 8 m_XC_cal_potential 0.02300 14.47 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.43 2 5 6 10 modified_gram_schmidt 0.01300 8.18 2 6 7 22 m_CD_softpart 0.00700 4.40 1 7 8 12 energy_eigen_values 0.00500 3.14 2 8 Total cputime of ( 669 )-th iteration 0.15900 / 138.703 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 670 7 2 4 ---- TOTAL ENERGY FOR 670 -TH ITER= -78.605420455297 edel = -0.196712D-06 : SOLVER = SUBMAT + RMM3 KI= 29.989047481865 HA= 306.974723963001 XC= -23.826796215220 LO= -640.942083628425 NL= 17.356049685831 EW= 231.843638257651 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 671 7 2 5 ---- TOTAL ENERGY FOR 671 -TH ITER= -78.605420499362 edel = -0.440648D-07 : SOLVER = SUBMAT + RMM3 KI= 29.989207048730 HA= 306.975958498016 XC= -23.826851800098 LO= -640.943510857441 NL= 17.356138353780 EW= 231.843638257651 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 672 7 2 6 ---- TOTAL ENERGY FOR 672 -TH ITER= -78.605420503344 edel = -0.398205D-08 : SOLVER = SUBMAT + RMM3 KI= 29.989219135905 HA= 306.976001457918 XC= -23.826856534159 LO= -640.943563805587 NL= 17.356140984928 EW= 231.843638257651 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 673 7 2 7 ---- TOTAL ENERGY FOR 673 -TH ITER= -78.605420506134 edel = -0.278935D-08 : SOLVER = SUBMAT + RMM3 KI= 29.989227787878 HA= 306.976281568374 XC= -23.826859079856 LO= -640.943862219707 NL= 17.356153179527 EW= 231.843638257651 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 674 7 2 8 ---- TOTAL ENERGY FOR 674 -TH ITER= -78.605420508214 edel = -0.208017D-08 : SOLVER = SUBMAT + RMM3 KI= 29.989233000914 HA= 306.976717850158 XC= -23.826860254123 LO= -640.944305600027 NL= 17.356156237213 EW= 231.843638257651 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 675 7 2 9 ---- TOTAL ENERGY FOR 675 -TH ITER= -78.605420509171 edel = -0.957101D-09 : SOLVER = SUBMAT + RMM3 KI= 29.989244400766 HA= 306.977009033225 XC= -23.826864274221 LO= -640.944610408836 NL= 17.356162482244 EW= 231.843638257651 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.9571D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.104836345852D-02 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 675 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.351895 5.398599 12.067749 -0.000651 0.000000 0.000822 0.001048 !forc 2 11 9.869342 1.799533 34.888151 0.000651 0.000000 -0.000822 0.001048 !forc 3 4 10.519901 1.799533 9.141013 0.000478 0.000000 0.000315 0.000572 !forc 4 14 3.701336 5.398599 37.814887 -0.000478 0.000000 -0.000315 0.000572 !forc 5 12 5.757017 1.799533 36.307020 -0.000144 0.000000 -0.000488 0.000509 !forc 6 2 8.464220 5.398599 10.648880 0.000144 0.000000 0.000488 0.000509 !forc 7 13 10.377335 5.398599 37.624851 0.000206 0.000000 -0.000181 0.000275 !forc 8 3 3.843902 1.799533 9.331048 -0.000206 0.000000 0.000181 0.000275 !forc 9 6 7.022594 1.799533 6.198728 -0.000164 0.000000 0.000191 0.000252 !forc 10 16 7.198643 5.398599 40.757172 0.000164 0.000000 -0.000191 0.000252 F_ENF = ./nfefn.data , newly opened CG2: F_parallel = 0.003272 0.001769 CG2: alpha(force ) = 7.61617029663166 CG2: Alpha = 7.6161702966 CG2: Next step is iter_CG = 1 and iter_linmin = 3 ! iteration_ionic = 3 alf = 2.166667 aamin = 13.000000 ! kg = 41833 newldg = 13877 Ewald sum = 0.231698352891D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 675) >> no id subroutine name time(sec) r(%) count no(2) 1 8 m_XC_cal_potential 0.03700 17.05 3 1 2 15 m_ES_Vnonlocal_W 0.03400 15.67 8 2 3 13 m_ES_WF_in_Rspace(1) 0.03100 14.29 42 3 4 11 betar_dot_Psi 0.02800 12.90 12 4 5 10 modified_gram_schmidt 0.01600 7.37 4 5 6 26 m_Force_term_drv_of_flmt 0.01600 7.37 1 6 7 16 evolve_WFs_in_subspace 0.01400 6.45 2 7 8 12 energy_eigen_values 0.01100 5.07 4 8 9 22 m_CD_softpart 0.00700 3.23 1 9 10 29 m_ES_wf_extrpl 0.00700 3.23 1 10 Total cputime of ( 675 )-th iteration 0.21700 / 139.720 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 676 7 3 1 ---- TOTAL ENERGY FOR 676 -TH ITER= -78.605419179043 edel = 0.133013D-05 : SOLVER = SUBMAT + PKOSUGI KI= 29.980367922486 HA= 306.819703352332 XC= -23.823382603874 LO= -640.633784251097 NL= 17.353323510174 EW= 231.698352890937 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 676) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06500 24.81 6 1 2 17 decide_correction_vector 0.05700 21.76 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 16.41 54 3 4 20 prepare_Hloc_phi 0.03800 14.50 6 4 5 15 m_ES_Vnonlocal_W 0.03500 13.36 8 5 6 11 betar_dot_Psi 0.02500 9.54 10 6 7 8 m_XC_cal_potential 0.02400 9.16 2 7 8 16 evolve_WFs_in_subspace 0.01600 6.11 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00900 3.44 6 9 10 22 m_CD_softpart 0.00700 2.67 1 10 Total cputime of ( 676 )-th iteration 0.26200 / 139.982 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 677 7 3 2 ---- TOTAL ENERGY FOR 677 -TH ITER= -78.605427874363 edel = -0.869532D-05 : SOLVER = SUBMAT + PKOSUGI KI= 29.980882818937 HA= 306.820367673918 XC= -23.823553106835 LO= -640.635514251423 NL= 17.354036100103 EW= 231.698352890937 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 678 7 3 3 ---- TOTAL ENERGY FOR 678 -TH ITER= -78.605431167630 edel = -0.329327D-05 : SOLVER = SUBMAT + RMM3 KI= 29.981345587175 HA= 306.823934083838 XC= -23.823714086813 LO= -640.639668564630 NL= 17.354318921863 EW= 231.698352890937 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 8 Subroutines ( 678) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03500 22.01 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03100 19.50 36 2 3 8 m_XC_cal_potential 0.02400 15.09 2 3 4 11 betar_dot_Psi 0.02300 14.47 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.43 2 5 6 10 modified_gram_schmidt 0.01300 8.18 2 6 7 22 m_CD_softpart 0.00800 5.03 1 7 8 12 energy_eigen_values 0.00600 3.77 2 8 Total cputime of ( 678 )-th iteration 0.15900 / 140.403 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 679 7 3 4 ---- TOTAL ENERGY FOR 679 -TH ITER= -78.605432247710 edel = -0.108008D-05 : SOLVER = SUBMAT + RMM3 KI= 29.981847338393 HA= 306.828250111073 XC= -23.823897708482 LO= -640.644543474238 NL= 17.354558594607 EW= 231.698352890937 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 680 7 3 5 ---- TOTAL ENERGY FOR 680 -TH ITER= -78.605432494576 edel = -0.246866D-06 : SOLVER = SUBMAT + RMM3 KI= 29.982222766004 HA= 306.831199681349 XC= -23.824029098339 LO= -640.647947883594 NL= 17.354769149067 EW= 231.698352890937 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 681 7 3 6 ---- TOTAL ENERGY FOR 681 -TH ITER= -78.605432510028 edel = -0.154519D-07 : SOLVER = SUBMAT + RMM3 KI= 29.982250153554 HA= 306.831249642253 XC= -23.824039733252 LO= -640.648020814184 NL= 17.354775350665 EW= 231.698352890937 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 682 7 3 7 ---- TOTAL ENERGY FOR 682 -TH ITER= -78.605432524589 edel = -0.145605D-07 : SOLVER = SUBMAT + RMM3 KI= 29.982270070582 HA= 306.831862185096 XC= -23.824045673702 LO= -640.648676582009 NL= 17.354804584508 EW= 231.698352890937 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 683 7 3 8 ---- TOTAL ENERGY FOR 683 -TH ITER= -78.605432535329 edel = -0.107408D-07 : SOLVER = SUBMAT + RMM3 KI= 29.982281699235 HA= 306.832833639370 XC= -23.824048208458 LO= -640.649664018661 NL= 17.354811462248 EW= 231.698352890937 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 684 7 3 9 ---- TOTAL ENERGY FOR 684 -TH ITER= -78.605432536277 edel = -0.947551D-09 : SOLVER = SUBMAT + RMM3 KI= 29.982307214021 HA= 306.833491487654 XC= -23.824057256126 LO= -640.650352677270 NL= 17.354825804507 EW= 231.698352890937 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.9476D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.688552668855D-03 at the iteration_ionic of 3 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 3 684 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 4 10.525117 1.799533 9.141621 -0.000454 0.000000 0.000517 0.000689 !forc 2 14 3.696120 5.398599 37.814279 0.000454 0.000000 -0.000517 0.000689 !forc 3 12 5.755173 1.799533 36.304936 0.000206 0.000000 -0.000464 0.000507 !forc 4 2 8.466064 5.398599 10.650964 -0.000206 0.000000 0.000464 0.000507 !forc 5 13 10.378220 5.398599 37.624959 0.000197 0.000000 -0.000426 0.000469 !forc 6 3 3.843017 1.799533 9.330940 -0.000197 0.000000 0.000426 0.000469 !forc 7 5 0.076971 1.799533 6.880834 0.000401 0.000000 -0.000195 0.000446 !forc 8 15 -0.150108 5.398599 40.097532 -0.000401 0.000000 0.000195 0.000446 !forc 9 1 4.347302 5.398599 12.072571 -0.000110 0.000000 0.000410 0.000424 !forc 10 11 9.873936 1.799533 34.883329 0.000110 0.000000 -0.000410 0.000424 STRESS TENSOR KI 0.0041039070 0.0000000000 0.0000073263 0.0000000000 0.0041275097 0.0000000000 0.0000073263 0.0000000000 0.0041740533 STRESS TENSOR G1 -0.0004090237 -0.0000000000 -0.0000043755 -0.0000000000 -0.0004074130 0.0000000000 -0.0000043755 0.0000000000 -0.0004185987 STRESS TENSOR G2 0.0002897459 0.0000000000 0.0000029074 0.0000000000 0.0002896699 0.0000000000 0.0000029074 0.0000000000 0.0002955013 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0013907011 -0.0000000000 -0.0000000000 -0.0000000000 -0.0013907011 0.0000000000 -0.0000000000 0.0000000000 -0.0013907011 STRESS TENSOR XC -0.0015099789 -0.0000000000 -0.0000014682 -0.0000000000 -0.0015084442 0.0000000000 -0.0000014682 0.0000000000 -0.0015137985 STRESS TENSOR LO -0.1281816992 -0.0000000000 0.0010890173 -0.0000000000 -0.1300987141 0.0000000000 0.0010890173 0.0000000000 0.1238958620 STRESS TENSOR HA 0.0619902774 0.0000000000 -0.0003659175 0.0000000000 0.0627912231 0.0000000000 -0.0003659175 0.0000000000 -0.0613051755 STRESS TENSOR NL 0.0050335394 0.0000000000 -0.0000514736 0.0000000000 0.0050377345 0.0000000000 -0.0000514736 0.0000000000 0.0050044525 STRESS TENSOR EW 0.0585524255 0.0000000000 -0.0006794146 0.0000000000 0.0596479474 0.0000000000 -0.0006794146 0.0000000000 -0.0702666543 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000115289 0.0000000000 -0.0000019304 0.0000000000 -0.0000027436 0.0000000000 -0.0000019304 0.0000000000 -0.0000112606 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000115289 0.0000000000 -0.0000019304 0.0000000000 -0.0000027436 0.0000000000 -0.0000019304 0.0000000000 -0.0000112606 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.34730152 5.39859937 12.07257115 0.3054423 0.7500000 0.2571276 !ion 2 8.46606409 5.39859937 10.65096371 0.5934269 0.7500000 0.2270044 !ion 3 3.84301678 1.79953312 9.33094038 0.2698651 0.2500000 0.1987511 !ion 4 10.52511671 1.79953312 9.14162076 0.7373093 0.2500000 0.1949447 !ion 5 0.07697111 1.79953312 6.88083411 0.0061341 0.2500000 0.1464711 !ion 6 7.02085155 1.79953312 6.19883580 0.4918382 0.2500000 0.1321861 !ion 7 0.01022369 5.39859937 4.21606595 0.0011744 0.7500000 0.0897454 !ion 8 7.16331393 5.39859937 3.61472591 0.5015231 0.7500000 0.0771843 !ion 9 3.39140100 5.39859937 1.29688613 0.2373961 0.7500000 0.0277196 !ion 10 10.92303044 5.39859937 1.29137685 0.7642914 0.7500000 0.0278543 !ion 11 9.87393556 1.79953312 34.88332852 0.6945577 0.2500000 0.7428724 !ion 12 5.75517299 1.79953312 36.30493596 0.4065731 0.2500000 0.7729956 !ion 13 10.37822030 5.39859937 37.62495929 0.7301349 0.7500000 0.8012489 !ion 14 3.69612037 5.39859937 37.81427891 0.2626907 0.7500000 0.8050553 !ion 15 -0.15010824 5.39859937 40.09753152 -0.0061341 0.7500000 0.8535289 !ion 16 7.20038553 5.39859937 40.75706387 0.5081618 0.7500000 0.8678139 !ion 17 -0.08336082 1.79953312 42.76229967 -0.0011744 0.2500000 0.9102546 !ion 18 7.05792315 1.79953312 43.34117376 0.4984769 0.2500000 0.9228157 !ion 19 10.82983608 1.79953312 45.65901354 0.7626039 0.2500000 0.9722804 !ion 20 3.29820664 1.79953312 45.66452283 0.2357086 0.2500000 0.9721457 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05213723 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 -0.000230 0.010977 0.017854 0.064943 0.076103 0.092961 ik = 2 0.023617 0.036767 0.043334 0.092651 0.094127 0.123996 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.03500 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 36 3 4 11 betar_dot_Psi 0.02400 10 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01400 2 6 7 10 modified_gram_schmidt 0.01200 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00500 2 9 10 23 m_CD_hardpart 0.00100 1 10 11 28 m_Force_term_Elocal_and_Epc 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.305442 0.750000 0.257128 4.3473 5.3986 12.0726 1 1 1 !** 2 0.593427 0.750000 0.227004 8.4661 5.3986 10.6510 1 1 1 !** 3 0.269865 0.250000 0.198751 3.8430 1.7995 9.3309 1 1 1 !** 4 0.737309 0.250000 0.194945 10.5251 1.7995 9.1416 1 1 1 !** 5 0.006134 0.250000 0.146471 0.0770 1.7995 6.8808 1 1 1 !** 6 0.491838 0.250000 0.132186 7.0209 1.7995 6.1988 1 1 1 !** 7 0.001174 0.750000 0.089745 0.0102 5.3986 4.2161 1 1 1 !** 8 0.501523 0.750000 0.077184 7.1633 5.3986 3.6147 1 1 1 !** 9 0.237396 0.750000 0.027720 3.3914 5.3986 1.2969 1 1 1 !** 10 0.764291 0.750000 0.027854 10.9230 5.3986 1.2914 1 1 1 !** 11 0.694558 0.250000 0.742872 9.8739 1.7995 34.8833 1 1 1 !** 12 0.406573 0.250000 0.772996 5.7552 1.7995 36.3049 1 1 1 !** 13 0.730135 0.750000 0.801249 10.3782 5.3986 37.6250 1 1 1 !** 14 0.262691 0.750000 0.805055 3.6961 5.3986 37.8143 1 1 1 !** 15 -0.006134 0.750000 0.853529 -0.1501 5.3986 40.0975 1 1 1 !** 16 0.508162 0.750000 0.867814 7.2004 5.3986 40.7571 1 1 1 !** 17 -0.001174 0.250000 0.910255 -0.0834 1.7995 42.7623 1 1 1 !** 18 0.498477 0.250000 0.922816 7.0579 1.7995 43.3412 1 1 1 !** 19 0.762604 0.250000 0.972280 10.8298 1.7995 45.6590 1 1 1 !** 20 0.235709 0.250000 0.972146 3.2982 1.7995 45.6645 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2943742100 0.0000000000 -0.0224659572 b_vector 0.0000000000 7.1981324869 -0.0000000000 c_vector -0.0731371305 -0.0000000000 46.9783656280 -- stress tensor obtained from iteration_unit_cell 7 -- -0.0000115289 0.0000000000 -0.0000019304 0.0000000000 -0.0000027436 0.0000000000 -0.0000019304 0.0000000000 -0.0000112606 -- current cps and pos -- 4.3473015173 5.3985993652 12.0725711525 0.3054423388 0.7500000000 0.2571275745 8.4660640894 5.3985993652 10.6509637144 0.5934269255 0.7500000000 0.2270043982 3.8430167798 1.7995331217 9.3309403806 0.2698651099 0.2500000000 0.1987511280 10.5251167140 1.7995331217 9.1416207627 0.7373092559 0.2500000000 0.1949447368 0.0769711128 1.7995331217 6.8808341082 0.0061341326 0.2500000000 0.1464710793 7.0208515510 1.7995331217 6.1988357993 0.4918381985 0.2500000000 0.1321860676 0.0102236879 5.3985993652 4.2160659542 0.0011744067 0.7500000000 0.0897454026 7.1633139303 5.3985993652 3.6147259087 0.5015231072 0.7500000000 0.0771843179 3.3914010042 5.3985993652 1.2968861312 0.2373960751 0.7500000000 0.0277195565 10.9230304431 5.3985993652 1.2913768458 0.7642914242 0.7500000000 0.0278542552 9.8739355623 1.7995331217 34.8833285183 0.6945576612 0.2500000000 0.7428724255 5.7551729902 1.7995331217 36.3049359564 0.4065730745 0.2500000000 0.7729956018 10.3782202998 5.3985993652 37.6249592902 0.7301348901 0.7500000000 0.8012488720 3.6961203655 5.3985993652 37.8142789081 0.2626907441 0.7500000000 0.8050552632 -0.1501082433 5.3985993652 40.0975315198 -0.0061341326 0.7500000000 0.8535289207 7.2003855286 5.3985993652 40.7570638715 0.5081618015 0.7500000000 0.8678139324 -0.0833608184 1.7995331217 42.7622996738 -0.0011744067 0.2500000000 0.9102545974 7.0579231493 1.7995331217 43.3411737621 0.4984768928 0.2500000000 0.9228156821 10.8298360753 1.7995331217 45.6590135396 0.7626039249 0.2500000000 0.9722804435 3.2982066364 1.7995331217 45.6645228250 0.2357085758 0.2500000000 0.9721457448 -- max. stress : 0.0000115289 -- -- force acting on the unit cell -- a_vector -0.0001647557 -0.0000000000 -0.0000273404 b_vector 0.0000000000 -0.0000197490 0.0000000000 c_vector -0.0000898422 0.0000000000 -0.0005288637 !** WARNING dx dot dg is negative for history 5 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0314683961 0.0000000000 -0.0032699773 b_vector 0.0000000000 -0.0083281448 0.0000000000 c_vector -0.0106466025 -0.0000000000 -0.0387041620 max: 0.0387041620 -- new lattice -- a_vector 14.2629058139 0.0000000000 -0.0257359345 b_vector 0.0000000000 7.1898043421 -0.0000000000 c_vector -0.0837837330 -0.0000000000 46.9396614660 -- new cps and pos -- 4.3349522017 5.3923532566 12.0616204557 0.3054423388 0.7500000000 0.2571275745 8.4449730702 5.3923532566 10.6402372068 0.5934269255 0.7500000000 0.2270043982 3.8324085333 1.7974510855 9.3223654319 0.2698651099 0.2500000000 0.1987511280 10.4998392752 1.7974510855 9.1316646055 0.7373092559 0.2500000000 0.1949447368 0.0752186621 1.7974510855 6.8751450093 0.0061341326 0.2500000000 0.1464710793 7.0039668592 1.7974510855 6.1921113486 0.4918381985 0.2500000000 0.1321860676 0.0092312476 5.3923532566 4.2125885933 0.0011744067 0.7500000000 0.0897454026 7.1467100517 5.3923532566 3.6100985852 0.5015231072 0.7500000000 0.0771843179 3.3836354114 5.3923532566 1.2950369892 0.2373960751 0.7500000000 0.0277195565 10.8986828646 5.3923532566 1.2877995545 0.7642914242 0.7500000000 0.0278542552 9.8441698792 1.7974510855 34.8523050758 0.6945576612 0.2500000000 0.7428724255 5.7341490107 1.7974510855 36.2736883246 0.4065730745 0.2500000000 0.7729956018 10.3467135476 5.3923532566 37.5915600995 0.7301348901 0.7500000000 0.8012488720 3.6792828057 5.3923532566 37.7822609260 0.2626907441 0.7500000000 0.8050552632 -0.1590023951 5.3923532566 40.0645164567 -0.0061341326 0.7500000000 0.8535289207 7.1751552217 5.3923532566 40.7218141829 0.5081618015 0.7500000000 0.8678139324 -0.0930149806 1.7974510855 42.7270728727 -0.0011744067 0.2500000000 0.9102545974 7.0324120292 1.7974510855 43.3038269463 0.4984768928 0.2500000000 0.9228156821 10.7954866695 1.7974510855 45.6188885422 0.7626039249 0.2500000000 0.9722804435 3.2804392163 1.7974510855 45.6261259769 0.2357085758 0.2500000000 0.9721457448 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4405 -0.0000 0.0002 14.2629 0.0000 -0.0838 0.0000 0.8739 0.0000 0.0000 7.1898 -0.0000 0.0008 0.0000 0.1339 -0.0257 -0.0000 46.9397 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.26293 a2= 7.18980 a3= 46.93974 a.u. a = 90.00000 b = 90.20565 g = 90.00000 deg. axis angle 18.72009 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4405 -0.0000 0.0002 14.2629 0.0000 -0.0838 0.0000 0.8739 0.0000 0.0000 7.1898 -0.0000 0.0008 0.0000 0.1339 -0.0257 -0.0000 46.9397 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.334952202 5.392353257 12.061620456 0.000000000 2 8.444973070 5.392353257 10.640237207 0.000000000 3 3.832408533 1.797451086 9.322365432 0.000000000 4 10.499839275 1.797451086 9.131664605 0.000000000 5 0.075218662 1.797451086 6.875145009 0.000000000 6 7.003966859 1.797451086 6.192111349 0.000000000 7 0.009231248 5.392353257 4.212588593 0.000000000 8 7.146710052 5.392353257 3.610098585 0.000000000 9 3.383635411 5.392353257 1.295036989 0.000000000 10 10.898682865 5.392353257 1.287799555 0.000000000 11 9.844169879 1.797451086 34.852305076 0.000000000 12 5.734149011 1.797451086 36.273688325 0.000000000 13 10.346713548 5.392353257 37.591560100 0.000000000 14 3.679282806 5.392353257 37.782260926 0.000000000 15 -0.159002395 5.392353257 40.064516457 0.000000000 16 7.175155222 5.392353257 40.721814183 0.000000000 17 -0.093014981 1.797451086 42.727072873 0.000000000 18 7.032412029 1.797451086 43.303826946 0.000000000 19 10.795486669 1.797451086 45.618888542 0.000000000 20 3.280439216 1.797451086 45.626125977 0.000000000 === Symmetrized internal coordinates === 1 0.305442339 0.750000000 0.257127574 2 0.593426926 0.750000000 0.227004398 3 0.269865110 0.250000000 0.198751128 4 0.737309256 0.250000000 0.194944737 5 0.006134133 0.250000000 0.146471079 6 0.491838199 0.250000000 0.132186068 7 0.001174407 0.750000000 0.089745403 8 0.501523107 0.750000000 0.077184318 9 0.237396075 0.750000000 0.027719557 10 0.764291424 0.750000000 0.027854255 11 0.694557661 0.250000000 0.742872426 12 0.406573074 0.250000000 0.772995602 13 0.730134890 0.750000000 0.801248872 14 0.262690744 0.750000000 0.805055263 15 -0.006134133 0.750000000 0.853528921 16 0.508161801 0.750000000 0.867813932 17 -0.001174407 0.250000000 0.910254597 18 0.498476893 0.250000000 0.922815682 19 0.762603925 0.250000000 0.972280443 20 0.235708576 0.250000000 0.972145745 === Lattice parameters === a ,b ,c = 14.26292903 7.18980434 46.93973624 Bohr alpha,beta,gamma = 90.00000000 90.20565269 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 3.5949 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 3.5949 -0.0000 -1.0000 -0.0000 0.5000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 60 KNXP,KNYP,KNZP = 19 10 60 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 60 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5231 41615 41615 !pwBS kgp_reduced = 41615 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 41615 !kgp = 41615 !kgp_reduced = 41615 !|| ista_kngp, iend_kngp = 1, 2081, mp_kngp = 2081, kngp = 41615 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 636 n_rGpv = 19 10 60 mmdim = 38 20 120 !pwBS: g_list size = 38 20 120 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 53708544 51628608 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 50715648 54687744 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1100 -0.3277 0.0667 -0.2500 -0.3750 0.5000 0.5000 2 -0.1100 -0.1092 0.0667 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5225 5225 6417 !# JJT(=sum(iba)) = 10398 MEAN GRV = 3.99974619 !# pwbs kg_gamma = 0 ! iba( 1) = 5173, nbase( 5173, 1) = 6417 ! iba( 2) = 5225, nbase( 5225, 2) = 5911 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2081, mp_kgpm = 2081, kgpm = 41615 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5173 <> !|| ik = 2 iba( 2) = 5225 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.001983563634 !PP TOTAL ENERGY CORRECTION FROM PS = -0.1983563634D-02 alf = 2.166667 aamin = 13.000000 ! kg = 41615 newldg = 13839 Ewald sum = 0.232375309467D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.89100 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 15 m_ES_Vnonlocal_W 0.03500 8 3 4 13 m_ES_WF_in_Rspace(1) 0.03300 42 4 5 11 betar_dot_Psi 0.02900 12 5 6 2 m_PP_vanderbilt_type 0.01700 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 10 modified_gram_schmidt 0.01500 4 8 9 16 evolve_WFs_in_subspace 0.01400 2 9 10 4 m_PP_local_part 0.01100 1 10 11 12 energy_eigen_values 0.01100 4 11 12 22 m_CD_softpart 0.00700 1 12 13 23 m_CD_hardpart 0.00100 1 13 14 28 m_Force_term_Elocal_and_Epc 0.00100 1 14 15 30 m_CD_wd_chgq 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 685 8 1 1 ---- TOTAL ENERGY FOR 685 -TH ITER= -47.502177331895 edel = 0.311033D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.294849847605 HA= 229.596345439378 XC= -21.858807956869 LO= -556.453605123585 NL= 17.543730994531 EW= 232.375309467045 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1203, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 685) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06300 24.14 6 1 2 17 decide_correction_vector 0.05800 22.22 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04100 15.71 54 3 4 20 prepare_Hloc_phi 0.03700 14.18 6 4 5 15 m_ES_Vnonlocal_W 0.03300 12.64 8 5 6 11 betar_dot_Psi 0.02800 10.73 10 6 7 8 m_XC_cal_potential 0.02300 8.81 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.75 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.21 6 9 10 22 m_CD_softpart 0.00800 3.07 1 10 Total cputime of ( 685 )-th iteration 0.26100 / 142.708 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 686 8 1 2 ---- TOTAL ENERGY FOR 686 -TH ITER= -75.991249261509 edel = -0.284891D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.681863170285 HA= 328.173352514493 XC= -24.228066756562 LO= -665.657639020644 NL= 20.664485227967 EW= 232.375309467045 PC= 0.000000000000 EN= -0.000553864093 PHYSICALLY CORRECT ENERGY = -75.990972329463 ### Warning(4202): Number of <> = 105, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 687 8 1 3 ---- TOTAL ENERGY FOR 687 -TH ITER= -77.738427339460 edel = -0.174718D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.676524460770 HA= 325.315827570076 XC= -24.379738552965 LO= -662.406091285029 NL= 19.679741000644 EW= 232.375309467045 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 688 8 1 4 ---- TOTAL ENERGY FOR 688 -TH ITER= -78.184912733806 edel = -0.446485D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.212185214359 HA= 322.103411519513 XC= -24.274383069335 LO= -658.527649327081 NL= 18.926213461692 EW= 232.375309467045 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 689 8 1 5 ---- TOTAL ENERGY FOR 689 -TH ITER= -78.430241444340 edel = -0.245329D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.319387832368 HA= 318.226030967318 XC= -23.956217433802 LO= -653.036476098010 NL= 17.641723820742 EW= 232.375309467045 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 690 8 1 6 ---- TOTAL ENERGY FOR 690 -TH ITER= -78.463609930761 edel = -0.333685D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.313908105735 HA= 317.444022563530 XC= -23.952320239851 LO= -652.240422628559 NL= 17.595892801339 EW= 232.375309467045 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 691 8 1 7 ---- TOTAL ENERGY FOR 691 -TH ITER= -78.521599554877 edel = -0.579896D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.313439853337 HA= 315.231277115336 XC= -23.953316302569 LO= -649.996790170523 NL= 17.508480482497 EW= 232.375309467045 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 691) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06500 23.64 6 1 2 17 decide_correction_vector 0.05700 20.73 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 15.27 54 3 4 20 prepare_Hloc_phi 0.03800 13.82 6 4 5 15 m_ES_Vnonlocal_W 0.03500 12.73 8 5 6 8 m_XC_cal_potential 0.03400 12.36 2 6 7 11 betar_dot_Psi 0.02300 8.36 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.45 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01300 4.73 6 9 10 22 m_CD_softpart 0.00800 2.91 1 10 Total cputime of ( 691 )-th iteration 0.27500 / 144.289 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 692 8 1 8 ---- TOTAL ENERGY FOR 692 -TH ITER= -78.531328483266 edel = -0.972893D-02 : SOLVER = SUBMAT + PKOSUGI KI= 30.292825010405 HA= 314.793591652614 XC= -23.945224218734 LO= -649.531747353927 NL= 17.483916959331 EW= 232.375309467045 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 692) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06300 24.14 6 1 2 17 decide_correction_vector 0.05700 21.84 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 16.86 54 3 4 20 prepare_Hloc_phi 0.03900 14.94 6 4 5 15 m_ES_Vnonlocal_W 0.03600 13.79 8 5 6 11 betar_dot_Psi 0.02600 9.96 10 6 7 8 m_XC_cal_potential 0.02400 9.20 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.75 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.21 6 9 10 22 m_CD_softpart 0.00700 2.68 1 10 Total cputime of ( 692 )-th iteration 0.26100 / 144.550 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 693 8 1 9 ---- TOTAL ENERGY FOR 693 -TH ITER= -78.555653149336 edel = -0.243247D-01 : SOLVER = SUBMAT + RMM3 KI= 30.204934701698 HA= 313.443224743886 XC= -23.910647639451 LO= -648.118356593575 NL= 17.449882171061 EW= 232.375309467045 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 880, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 693) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03600 22.50 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02600 16.25 36 2 3 11 betar_dot_Psi 0.02400 15.00 10 3 4 8 m_XC_cal_potential 0.02300 14.37 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.75 2 5 6 10 modified_gram_schmidt 0.01200 7.50 2 6 7 22 m_CD_softpart 0.00700 4.38 1 7 8 12 energy_eigen_values 0.00500 3.12 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 10 25 m_CD_mix_pulay 0.00100 0.62 1 10 Total cputime of ( 693 )-th iteration 0.16000 / 144.710 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 694 8 1 10 ---- TOTAL ENERGY FOR 694 -TH ITER= -78.576255055682 edel = -0.206019D-01 : SOLVER = SUBMAT + RMM3 KI= 30.123761077512 HA= 311.636004920512 XC= -23.880101864574 LO= -646.233599719720 NL= 17.402371063544 EW= 232.375309467045 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1537, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 695 8 1 11 ---- TOTAL ENERGY FOR 695 -TH ITER= -78.596621426626 edel = -0.203664D-01 : SOLVER = SUBMAT + RMM3 KI= 30.118026153585 HA= 309.892116441329 XC= -23.879447854110 LO= -644.505616125274 NL= 17.402990490799 EW= 232.375309467045 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3665, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 696 8 1 12 ---- TOTAL ENERGY FOR 696 -TH ITER= -78.601354433092 edel = -0.473301D-02 : SOLVER = SUBMAT + RMM3 KI= 30.094878362682 HA= 308.107047320729 XC= -23.870668390947 LO= -642.701131870041 NL= 17.393210677441 EW= 232.375309467045 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3035, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 697 8 1 13 ---- TOTAL ENERGY FOR 697 -TH ITER= -78.602626284158 edel = -0.127185D-02 : SOLVER = SUBMAT + RMM3 KI= 30.094724298105 HA= 308.654519915245 XC= -23.868693849925 LO= -643.263471253472 NL= 17.404985138845 EW= 232.375309467045 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3844, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 698 8 1 14 ---- TOTAL ENERGY FOR 698 -TH ITER= -78.603341128878 edel = -0.714845D-03 : SOLVER = SUBMAT + RMM3 KI= 30.076908171984 HA= 308.450514400131 XC= -23.861036022507 LO= -643.035710543880 NL= 17.390673398349 EW= 232.375309467045 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3098, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 699 8 1 15 ---- TOTAL ENERGY FOR 699 -TH ITER= -78.604648892531 edel = -0.130776D-02 : SOLVER = SUBMAT + RMM3 KI= 30.059309687806 HA= 307.854921172651 XC= -23.855607515691 LO= -642.421647516470 NL= 17.383065812129 EW= 232.375309467045 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3277, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 700 8 1 16 ---- TOTAL ENERGY FOR 700 -TH ITER= -78.604769995800 edel = -0.121103D-03 : SOLVER = SUBMAT + RMM3 KI= 30.045105751973 HA= 307.858097069986 XC= -23.849749622781 LO= -642.407712326508 NL= 17.374179664485 EW= 232.375309467045 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1139, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 701 8 1 17 ---- TOTAL ENERGY FOR 701 -TH ITER= -78.604762404939 edel = 0.759086D-05 : SOLVER = SUBMAT + RMM3 KI= 30.038391850015 HA= 307.966034139843 XC= -23.847404024625 LO= -642.507274267323 NL= 17.370180430106 EW= 232.375309467045 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 702 8 1 18 ---- TOTAL ENERGY FOR 702 -TH ITER= -78.604960072718 edel = -0.197668D-03 : SOLVER = SUBMAT + RMM3 KI= 30.033124401367 HA= 307.814750237804 XC= -23.845413705306 LO= -642.350114949966 NL= 17.367384476339 EW= 232.375309467045 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 703 8 1 19 ---- TOTAL ENERGY FOR 703 -TH ITER= -78.605065072526 edel = -0.105000D-03 : SOLVER = SUBMAT + RMM3 KI= 30.035022218548 HA= 307.715668780363 XC= -23.846110220615 LO= -642.255195517477 NL= 17.370240199610 EW= 232.375309467045 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 704 8 1 20 ---- TOTAL ENERGY FOR 704 -TH ITER= -78.605120371754 edel = -0.552992D-04 : SOLVER = SUBMAT + RMM3 KI= 30.032936541851 HA= 307.556950918045 XC= -23.845227760193 LO= -642.094075462196 NL= 17.368985923694 EW= 232.375309467045 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 705 8 1 21 ---- TOTAL ENERGY FOR 705 -TH ITER= -78.605122523989 edel = -0.215223D-05 : SOLVER = SUBMAT + RMM3 KI= 30.033406321108 HA= 307.529731917982 XC= -23.845452575883 LO= -642.067293938685 NL= 17.369176284446 EW= 232.375309467045 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 706 8 1 22 ---- TOTAL ENERGY FOR 706 -TH ITER= -78.605123010455 edel = -0.486467D-06 : SOLVER = SUBMAT + RMM3 KI= 30.033110294193 HA= 307.521366476297 XC= -23.845316764685 LO= -642.058547420364 NL= 17.368954937060 EW= 232.375309467045 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 707 8 1 23 ---- TOTAL ENERGY FOR 707 -TH ITER= -78.605125411768 edel = -0.240131D-05 : SOLVER = SUBMAT + RMM3 KI= 30.033282297471 HA= 307.535697757170 XC= -23.845391525848 LO= -642.073086454743 NL= 17.369063047138 EW= 232.375309467045 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 708 8 1 24 ---- TOTAL ENERGY FOR 708 -TH ITER= -78.605127653100 edel = -0.224133D-05 : SOLVER = SUBMAT + RMM3 KI= 30.033171406919 HA= 307.562426818321 XC= -23.845338457438 LO= -642.099659325032 NL= 17.368962437085 EW= 232.375309467045 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 709 8 1 25 ---- TOTAL ENERGY FOR 709 -TH ITER= -78.605127725404 edel = -0.723033D-07 : SOLVER = SUBMAT + RMM3 KI= 30.033114655065 HA= 307.567181352402 XC= -23.845311314403 LO= -642.104404125425 NL= 17.368982239912 EW= 232.375309467045 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 710 8 1 26 ---- TOTAL ENERGY FOR 710 -TH ITER= -78.605127840061 edel = -0.114657D-06 : SOLVER = SUBMAT + RMM3 KI= 30.033090847494 HA= 307.564563254614 XC= -23.845300139375 LO= -642.101768444503 NL= 17.368977174665 EW= 232.375309467045 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 711 8 1 27 ---- TOTAL ENERGY FOR 711 -TH ITER= -78.605127900337 edel = -0.602756D-07 : SOLVER = SUBMAT + RMM3 KI= 30.033095882471 HA= 307.563369585606 XC= -23.845301763303 LO= -642.100588543942 NL= 17.368987471786 EW= 232.375309467045 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 712 8 1 28 ---- TOTAL ENERGY FOR 712 -TH ITER= -78.605127931625 edel = -0.312887D-07 : SOLVER = SUBMAT + RMM3 KI= 30.033092302405 HA= 307.560838356740 XC= -23.845300284480 LO= -642.098053918261 NL= 17.368986144927 EW= 232.375309467045 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 713 8 1 29 ---- TOTAL ENERGY FOR 713 -TH ITER= -78.605127950384 edel = -0.187585D-07 : SOLVER = SUBMAT + RMM3 KI= 30.033089543952 HA= 307.561506488520 XC= -23.845298863662 LO= -642.098717464500 NL= 17.368982878261 EW= 232.375309467045 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 714 8 1 30 ---- TOTAL ENERGY FOR 714 -TH ITER= -78.605127957515 edel = -0.713078D-08 : SOLVER = SUBMAT + RMM3 KI= 30.033096552222 HA= 307.561613908353 XC= -23.845301338691 LO= -642.098835544769 NL= 17.368988998325 EW= 232.375309467045 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 715 8 1 31 ---- TOTAL ENERGY FOR 715 -TH ITER= -78.605127961527 edel = -0.401280D-08 : SOLVER = SUBMAT + RMM3 KI= 30.033089705190 HA= 307.560605298130 XC= -23.845298690997 LO= -642.097817833437 NL= 17.368984092542 EW= 232.375309467045 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 716 8 1 32 ---- TOTAL ENERGY FOR 716 -TH ITER= -78.605127964022 edel = -0.249501D-08 : SOLVER = SUBMAT + RMM3 KI= 30.033083382141 HA= 307.560631054189 XC= -23.845296019281 LO= -642.097834764211 NL= 17.368978916095 EW= 232.375309467045 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 717 8 1 33 ---- TOTAL ENERGY FOR 717 -TH ITER= -78.605127965696 edel = -0.167371D-08 : SOLVER = SUBMAT + RMM3 KI= 30.033080935222 HA= 307.560786810245 XC= -23.845294951156 LO= -642.097987853941 NL= 17.368977626889 EW= 232.375309467045 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1674D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.122546097350D-02 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 717 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.334952 5.392353 12.061620 -0.000711 0.000000 0.000998 0.001225 !forc 2 11 9.844170 1.797451 34.852305 0.000711 0.000000 -0.000998 0.001225 !forc 3 4 10.499839 1.797451 9.131665 -0.000013 0.000000 0.000736 0.000736 !forc 4 14 3.679283 5.392353 37.782261 0.000013 0.000000 -0.000736 0.000736 !forc 5 13 10.346714 5.392353 37.591560 0.000193 0.000000 -0.000689 0.000716 !forc 6 3 3.832409 1.797451 9.322365 -0.000193 0.000000 0.000689 0.000716 !forc 7 2 8.444973 5.392353 10.640237 0.000102 0.000000 0.000664 0.000672 !forc 8 12 5.734149 1.797451 36.273688 -0.000102 0.000000 -0.000664 0.000672 !forc 9 9 3.383635 5.392353 1.295037 -0.000391 0.000000 -0.000263 0.000471 !forc 10 19 10.795487 1.797451 45.618889 0.000391 0.000000 0.000263 0.000471 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 41615 newldg = 13839 Ewald sum = 0.232215478217D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 717) >> no id subroutine name time(sec) r(%) count no(2) 1 8 m_XC_cal_potential 0.03600 17.39 3 1 2 15 m_ES_Vnonlocal_W 0.03500 16.91 8 2 3 13 m_ES_WF_in_Rspace(1) 0.03300 15.94 42 3 4 11 betar_dot_Psi 0.02700 13.04 12 4 5 26 m_Force_term_drv_of_flmt 0.01700 8.21 1 5 6 10 modified_gram_schmidt 0.01600 7.73 4 6 7 16 evolve_WFs_in_subspace 0.01500 7.25 2 7 8 12 energy_eigen_values 0.01100 5.31 4 8 9 22 m_CD_softpart 0.00700 3.38 1 9 10 25 m_CD_mix_pulay 0.00100 0.48 1 10 Total cputime of ( 717 )-th iteration 0.20700 / 148.611 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 718 8 2 1 ---- TOTAL ENERGY FOR 718 -TH ITER= -78.605150398496 edel = -0.224328D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.028709386489 HA= 307.398638676958 XC= -23.843525038510 LO= -641.772121946537 NL= 17.367670305696 EW= 232.215478217409 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 718) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06400 24.43 6 1 2 17 decide_correction_vector 0.05600 21.37 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.03 54 3 4 20 prepare_Hloc_phi 0.03900 14.89 6 4 5 15 m_ES_Vnonlocal_W 0.03500 13.36 8 5 6 11 betar_dot_Psi 0.02600 9.92 10 6 7 8 m_XC_cal_potential 0.02300 8.78 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.34 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.58 6 9 10 22 m_CD_softpart 0.00800 3.05 1 10 Total cputime of ( 718 )-th iteration 0.26200 / 148.873 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 719 8 2 2 ---- TOTAL ENERGY FOR 719 -TH ITER= -78.605150656258 edel = -0.257762D-06 : SOLVER = SUBMAT + PKOSUGI KI= 30.028705218746 HA= 307.394120813207 XC= -23.843522515545 LO= -641.767784150467 NL= 17.367851760392 EW= 232.215478217409 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 720 8 2 3 ---- TOTAL ENERGY FOR 720 -TH ITER= -78.605150813521 edel = -0.157263D-06 : SOLVER = SUBMAT + RMM3 KI= 30.028808003775 HA= 307.396248817026 XC= -23.843560057642 LO= -641.770051863635 NL= 17.367926069546 EW= 232.215478217409 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 720) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03400 20.73 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02700 16.46 36 2 3 8 m_XC_cal_potential 0.02700 16.46 2 3 4 11 betar_dot_Psi 0.02700 16.46 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.15 2 5 6 10 modified_gram_schmidt 0.01100 6.71 2 6 7 22 m_CD_softpart 0.00700 4.27 1 7 8 12 energy_eigen_values 0.00400 2.44 2 8 9 23 m_CD_hardpart 0.00100 0.61 1 9 Total cputime of ( 720 )-th iteration 0.16400 / 149.299 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 721 8 2 4 ---- TOTAL ENERGY FOR 721 -TH ITER= -78.605150888537 edel = -0.750156D-07 : SOLVER = SUBMAT + RMM3 KI= 30.028907509981 HA= 307.398671063227 XC= -23.843595411732 LO= -641.772583854996 NL= 17.367971587575 EW= 232.215478217409 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 722 8 2 5 ---- TOTAL ENERGY FOR 722 -TH ITER= -78.605150920892 edel = -0.323558D-07 : SOLVER = SUBMAT + RMM3 KI= 30.029020088754 HA= 307.402074879657 XC= -23.843635565223 LO= -641.776135559499 NL= 17.368047018011 EW= 232.215478217409 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 722) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 20.62 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02900 18.13 36 2 3 11 betar_dot_Psi 0.02600 16.25 10 3 4 8 m_XC_cal_potential 0.02300 14.37 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.38 2 5 6 10 modified_gram_schmidt 0.01200 7.50 2 6 7 22 m_CD_softpart 0.00700 4.38 1 7 8 12 energy_eigen_values 0.00500 3.12 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 10 25 m_CD_mix_pulay 0.00100 0.62 1 10 Total cputime of ( 722 )-th iteration 0.16000 / 149.625 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 723 8 2 6 ---- TOTAL ENERGY FOR 723 -TH ITER= -78.605150924277 edel = -0.338508D-08 : SOLVER = SUBMAT + RMM3 KI= 30.029023754549 HA= 307.402248765982 XC= -23.843636378138 LO= -641.776310366451 NL= 17.368045082372 EW= 232.215478217409 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 724 8 2 7 ---- TOTAL ENERGY FOR 724 -TH ITER= -78.605150925359 edel = -0.108135D-08 : SOLVER = SUBMAT + RMM3 KI= 30.029031435233 HA= 307.402488267148 XC= -23.843638792972 LO= -641.776564663861 NL= 17.368054611685 EW= 232.215478217409 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1081D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.976592800349D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 724 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.332463 5.392353 12.065113 -0.000460 0.000000 0.000862 0.000977 !forc 2 11 9.846659 1.797451 34.848812 0.000460 0.000000 -0.000862 0.000977 !forc 3 2 8.445329 5.392353 10.642562 -0.000191 0.000000 0.000737 0.000761 !forc 4 12 5.733793 1.797451 36.271363 0.000191 0.000000 -0.000737 0.000761 !forc 5 3 3.831732 1.797451 9.324778 -0.000105 0.000000 0.000551 0.000561 !forc 6 13 10.347390 5.392353 37.589147 0.000105 0.000000 -0.000551 0.000561 !forc 7 4 10.499794 1.797451 9.134241 0.000173 0.000000 0.000528 0.000556 !forc 8 14 3.679328 5.392353 37.779685 -0.000173 0.000000 -0.000528 0.000556 !forc 9 6 7.004374 1.797451 6.192803 0.000042 0.000000 0.000398 0.000401 !forc 10 16 7.174748 5.392353 40.721122 -0.000042 0.000000 -0.000398 0.000401 STRESS TENSOR KI 0.0041297892 -0.0000000000 0.0000074100 0.0000000000 0.0041506753 0.0000000000 0.0000074100 0.0000000000 0.0041964639 STRESS TENSOR G1 -0.0004103936 -0.0000000000 -0.0000043851 -0.0000000000 -0.0004087620 -0.0000000000 -0.0000043851 -0.0000000000 -0.0004199108 STRESS TENSOR G2 0.0002908075 0.0000000000 0.0000029119 0.0000000000 0.0002907239 0.0000000000 0.0000029119 0.0000000000 0.0002965190 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0013979978 0.0000000000 0.0000000000 0.0000000000 -0.0013979978 0.0000000000 0.0000000000 0.0000000000 -0.0013979978 STRESS TENSOR XC -0.0015175839 -0.0000000000 -0.0000014732 -0.0000000000 -0.0015160360 -0.0000000000 -0.0000014732 -0.0000000000 -0.0015213896 STRESS TENSOR LO -0.1289690934 0.0000000000 0.0011518126 0.0000000000 -0.1308876353 0.0000000000 0.0011518126 0.0000000000 0.1246707446 STRESS TENSOR HA 0.0623735481 -0.0000000000 -0.0003960688 -0.0000000000 0.0631740754 -0.0000000000 -0.0003960688 -0.0000000000 -0.0616859426 STRESS TENSOR NL 0.0050591177 -0.0000000000 -0.0000518950 -0.0000000000 0.0050638352 0.0000000000 -0.0000518950 0.0000000000 0.0050303009 STRESS TENSOR EW 0.0589207417 -0.0000000000 -0.0007117093 -0.0000000000 0.0600183835 -0.0000000000 -0.0007117093 -0.0000000000 -0.0706968788 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000034808 0.0000000000 -0.0000019237 -0.0000000000 0.0000032981 -0.0000000000 -0.0000019237 -0.0000000000 -0.0000067016 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000034808 0.0000000000 -0.0000019237 -0.0000000000 0.0000032981 -0.0000000000 -0.0000019237 -0.0000000000 -0.0000067016 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.33246260 5.39235326 12.06511308 0.3052682 0.7500000 0.2572019 !ion 2 8.44532907 5.39235326 10.64256248 0.5934522 0.7500000 0.2270539 !ion 3 3.83173224 1.79745109 9.32477844 0.2698180 0.2500000 0.1988025 !ion 4 10.49979385 1.79745109 9.13424090 0.7373064 0.2500000 0.1949996 !ion 5 0.07637669 1.79745109 6.87411523 0.0062152 0.2500000 0.1464492 !ion 6 7.00437413 1.79745109 6.19280339 0.4918668 0.2500000 0.1322008 !ion 7 0.00937261 5.39235326 4.21387767 0.0011845 0.7500000 0.0897729 !ion 8 7.14711809 5.39235326 3.61114811 0.5015518 0.7500000 0.0772067 !ion 9 3.38226748 5.39235326 1.29411585 0.2373001 0.7500000 0.0276999 !ion 10 10.89908935 5.39235326 1.28673495 0.7643198 0.7500000 0.0278316 !ion 11 9.84665948 1.79745109 34.84881245 0.6947318 0.2500000 0.7427981 !ion 12 5.73379301 1.79745109 36.27136305 0.4065478 0.2500000 0.7729461 !ion 13 10.34738984 5.39235326 37.58914709 0.7301820 0.7500000 0.8011975 !ion 14 3.67932823 5.39235326 37.77968463 0.2626936 0.7500000 0.8050004 !ion 15 -0.16016042 5.39235326 40.06554623 -0.0062152 0.7500000 0.8535508 !ion 16 7.17474796 5.39235326 40.72112214 0.5081332 0.7500000 0.8677992 !ion 17 -0.09315634 1.79745109 42.72578379 -0.0011845 0.2500000 0.9102271 !ion 18 7.03200399 1.79745109 43.30277742 0.4984482 0.2500000 0.9227933 !ion 19 10.79685460 1.79745109 45.61980968 0.7626999 0.2500000 0.9723001 !ion 20 3.28003273 1.79745109 45.62719059 0.2356802 0.2500000 0.9721684 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05140427 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.000624 0.011629 0.018537 0.065759 0.076983 0.093690 ik = 2 0.024477 0.037468 0.044080 0.093615 0.095091 0.125165 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 10 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.03500 8 2 3 13 m_ES_WF_in_Rspace(1) 0.03200 36 3 4 11 betar_dot_Psi 0.02300 10 4 5 26 m_Force_term_drv_of_flmt 0.01700 1 5 6 16 evolve_WFs_in_subspace 0.01500 2 6 7 10 modified_gram_schmidt 0.01300 2 7 8 22 m_CD_softpart 0.00800 1 8 9 12 energy_eigen_values 0.00600 2 9 10 30 m_CD_wd_chgq 0.00100 1 10 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.305268 0.750000 0.257202 4.3325 5.3924 12.0651 1 1 1 !** 2 0.593452 0.750000 0.227054 8.4453 5.3924 10.6426 1 1 1 !** 3 0.269818 0.250000 0.198803 3.8317 1.7975 9.3248 1 1 1 !** 4 0.737306 0.250000 0.195000 10.4998 1.7975 9.1342 1 1 1 !** 5 0.006215 0.250000 0.146449 0.0764 1.7975 6.8741 1 1 1 !** 6 0.491867 0.250000 0.132201 7.0044 1.7975 6.1928 1 1 1 !** 7 0.001184 0.750000 0.089773 0.0094 5.3924 4.2139 1 1 1 !** 8 0.501552 0.750000 0.077207 7.1471 5.3924 3.6111 1 1 1 !** 9 0.237300 0.750000 0.027700 3.3823 5.3924 1.2941 1 1 1 !** 10 0.764320 0.750000 0.027832 10.8991 5.3924 1.2867 1 1 1 !** 11 0.694732 0.250000 0.742798 9.8467 1.7975 34.8488 1 1 1 !** 12 0.406548 0.250000 0.772946 5.7338 1.7975 36.2714 1 1 1 !** 13 0.730182 0.750000 0.801197 10.3474 5.3924 37.5891 1 1 1 !** 14 0.262694 0.750000 0.805000 3.6793 5.3924 37.7797 1 1 1 !** 15 -0.006215 0.750000 0.853551 -0.1602 5.3924 40.0655 1 1 1 !** 16 0.508133 0.750000 0.867799 7.1747 5.3924 40.7211 1 1 1 !** 17 -0.001184 0.250000 0.910227 -0.0932 1.7975 42.7258 1 1 1 !** 18 0.498448 0.250000 0.922793 7.0320 1.7975 43.3028 1 1 1 !** 19 0.762700 0.250000 0.972300 10.7969 1.7975 45.6198 1 1 1 !** 20 0.235680 0.250000 0.972168 3.2800 1.7975 45.6272 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2629058139 0.0000000000 -0.0257359345 b_vector 0.0000000000 7.1898043421 -0.0000000000 c_vector -0.0837837330 -0.0000000000 46.9396614660 -- stress tensor obtained from iteration_unit_cell 8 -- -0.0000034808 0.0000000000 -0.0000019237 -0.0000000000 0.0000032981 -0.0000000000 -0.0000019237 -0.0000000000 -0.0000067016 -- current cps and pos -- 4.3324626049 5.3923532566 12.0651130767 0.3052682249 0.7500000000 0.2572018856 8.4453290725 5.3923532566 10.6425624832 0.5934521766 0.7500000000 0.2270539496 3.8317322410 1.7974510855 9.3247784432 0.2698179955 0.2500000000 0.1988025088 10.4997938522 1.7974510855 9.1342409035 0.7373063936 0.2500000000 0.1949996205 0.0763766875 1.7974510855 6.8741152311 0.0062151954 0.2500000000 0.1464491854 7.0043741258 1.7974510855 6.1928033925 0.4918668395 0.2500000000 0.1322008266 0.0093726077 5.3923532566 4.2138776738 0.0011844791 0.7500000000 0.0897728707 7.1471180860 5.3923532566 3.6111481101 0.5015518467 0.7500000000 0.0772066926 3.3822674844 5.3923532566 1.2941158487 0.2373000515 0.7500000000 0.0276998799 10.8990893542 5.3923532566 1.2867349461 0.7643197909 0.7500000000 0.0278315904 9.8466594760 1.7974510855 34.8488124547 0.6947317751 0.2500000000 0.7427981144 5.7337930084 1.7974510855 36.2713630483 0.4065478234 0.2500000000 0.7729460504 10.3473898399 5.3923532566 37.5891470882 0.7301820045 0.7500000000 0.8011974912 3.6793282287 5.3923532566 37.7796846279 0.2626936064 0.7500000000 0.8050003795 -0.1601604205 5.3923532566 40.0655462349 -0.0062151954 0.7500000000 0.8535508146 7.1747479551 5.3923532566 40.7211221389 0.5081331605 0.7500000000 0.8677991734 -0.0931563407 1.7974510855 42.7257837922 -0.0011844791 0.2500000000 0.9102271293 7.0320039949 1.7974510855 43.3027774213 0.4984481533 0.2500000000 0.9227933074 10.7968545965 1.7974510855 45.6198096828 0.7626999485 0.2500000000 0.9723001201 3.2800327267 1.7974510855 45.6271905853 0.2356802091 0.2500000000 0.9721684096 -- max. stress : 0.0000067016 -- -- force acting on the unit cell -- a_vector -0.0000495968 0.0000000000 -0.0000272644 b_vector 0.0000000000 0.0000237125 0.0000000000 c_vector -0.0000900040 -0.0000000000 -0.0003144077 !** WARNING dx dot dg is negative for history 4 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0169958632 0.0000000000 -0.0017946530 b_vector 0.0000000000 -0.0044540273 -0.0000000000 c_vector -0.0058446053 -0.0000000000 -0.0211191151 max: 0.0211191151 -- new lattice -- a_vector 14.2459099507 0.0000000000 -0.0275305876 b_vector 0.0000000000 7.1853503148 -0.0000000000 c_vector -0.0896283383 -0.0000000000 46.9185423509 -- new cps and pos -- 4.3257710644 5.3890127361 12.0591333499 0.3052682249 0.7500000000 0.2572018856 8.4339157998 5.3890127361 10.6367022639 0.5934521766 0.7500000000 0.2270539496 3.8259845291 1.7963375787 9.3200956805 0.2698179955 0.2500000000 0.1988025088 10.4861229978 1.7963375787 9.1287994749 0.7373063936 0.2500000000 0.1949996205 0.0754151172 1.7963375787 6.8710111998 0.0062151954 0.2500000000 0.1464491854 6.9952417627 1.7963375787 6.1891286977 0.4918668395 0.2500000000 0.1322008266 0.0088277894 5.3890127361 4.2119796245 0.0011844791 0.7500000000 0.0897728707 7.1381425368 5.3890127361 3.6086174615 0.5015518467 0.7500000000 0.0772066926 3.3780724703 5.3890127361 1.2931049805 0.2373000515 0.7500000000 0.0276998799 10.8859364150 5.3890127361 1.2847754787 0.7643197909 0.7500000000 0.0278315904 9.8305105480 1.7963375787 34.8318784134 0.6947317751 0.2500000000 0.7427981144 5.7223658126 1.7963375787 36.2543094994 0.4065478234 0.2500000000 0.7729460504 10.3302970833 5.3890127361 37.5709160828 0.7301820045 0.7500000000 0.8011974912 3.6701586146 5.3890127361 37.7622122884 0.2626936064 0.7500000000 0.8050003795 -0.1650434556 5.3890127361 40.0475311511 -0.0062151954 0.7500000000 0.8535508146 7.1610398497 5.3890127361 40.7018830656 0.5081331605 0.7500000000 0.8677991734 -0.0984561278 1.7963375787 42.7065627264 -0.0011844791 0.2500000000 0.9102271293 7.0181390756 1.7963375787 43.2823943018 0.4984481533 0.2500000000 0.9227933074 10.7782091421 1.7963375787 45.5979067828 0.7626999485 0.2500000000 0.9723001201 3.2703451974 1.7963375787 45.6062362846 0.2356802091 0.2500000000 0.9721684096 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4411 -0.0000 0.0003 14.2459 0.0000 -0.0896 0.0000 0.8744 0.0000 0.0000 7.1854 -0.0000 0.0008 0.0000 0.1339 -0.0275 -0.0000 46.9185 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.24594 a2= 7.18535 a3= 46.91863 a.u. a = 90.00000 b = 90.22018 g = 90.00000 deg. axis angle 18.70406 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4411 -0.0000 0.0003 14.2459 0.0000 -0.0896 0.0000 0.8744 0.0000 0.0000 7.1854 -0.0000 0.0008 0.0000 0.1339 -0.0275 -0.0000 46.9185 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.325771064 5.389012736 12.059133350 0.000000000 2 8.433915800 5.389012736 10.636702264 0.000000000 3 3.825984529 1.796337579 9.320095680 0.000000000 4 10.486122998 1.796337579 9.128799475 0.000000000 5 0.075415117 1.796337579 6.871011200 0.000000000 6 6.995241763 1.796337579 6.189128698 0.000000000 7 0.008827789 5.389012736 4.211979624 0.000000000 8 7.138142537 5.389012736 3.608617462 0.000000000 9 3.378072470 5.389012736 1.293104980 0.000000000 10 10.885936415 5.389012736 1.284775479 0.000000000 11 9.830510548 1.796337579 34.831878413 0.000000000 12 5.722365813 1.796337579 36.254309499 0.000000000 13 10.330297083 5.389012736 37.570916083 0.000000000 14 3.670158615 5.389012736 37.762212288 0.000000000 15 -0.165043456 5.389012736 40.047531151 0.000000000 16 7.161039850 5.389012736 40.701883066 0.000000000 17 -0.098456128 1.796337579 42.706562726 0.000000000 18 7.018139076 1.796337579 43.282394302 0.000000000 19 10.778209142 1.796337579 45.597906783 0.000000000 20 3.270345197 1.796337579 45.606236285 0.000000000 === Symmetrized internal coordinates === 1 0.305268225 0.750000000 0.257201886 2 0.593452177 0.750000000 0.227053950 3 0.269817996 0.250000000 0.198802509 4 0.737306394 0.250000000 0.194999621 5 0.006215195 0.250000000 0.146449185 6 0.491866839 0.250000000 0.132200827 7 0.001184479 0.750000000 0.089772871 8 0.501551847 0.750000000 0.077206693 9 0.237300051 0.750000000 0.027699880 10 0.764319791 0.750000000 0.027831590 11 0.694731775 0.250000000 0.742798114 12 0.406547823 0.250000000 0.772946050 13 0.730182004 0.750000000 0.801197491 14 0.262693606 0.750000000 0.805000379 15 -0.006215195 0.750000000 0.853550815 16 0.508133161 0.750000000 0.867799173 17 -0.001184479 0.250000000 0.910227129 18 0.498448153 0.250000000 0.922793307 19 0.762699949 0.250000000 0.972300120 20 0.235680209 0.250000000 0.972168410 === Lattice parameters === a ,b ,c = 14.24593655 7.18535031 46.91862796 Bohr alpha,beta,gamma = 90.00000000 90.22017724 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 3.5927 0.0000 1.0000 0.0000 0.5000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 3.5927 -0.0000 -1.0000 -0.0000 0.5000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 60 KNXP,KNYP,KNZP = 19 10 60 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 60 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5213 41495 41495 !pwBS kgp_reduced = 41495 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 41495 !kgp = 41495 !kgp_reduced = 41495 !|| ista_kngp, iend_kngp = 1, 2075, mp_kngp = 2075, kngp = 41495 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 635 n_rGpv = 19 10 60 mmdim = 38 20 120 !pwBS: g_list size = 38 20 120 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 53660160 54281280 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 53708352 60046976 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1101 -0.3279 0.0667 -0.2500 -0.3750 0.5000 0.5000 2 -0.1101 -0.1093 0.0667 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5213 5213 6417 !# JJT(=sum(iba)) = 10377 MEAN GRV = 3.99996519 !# pwbs kg_gamma = 0 ! iba( 1) = 5164, nbase( 5164, 1) = 6417 ! iba( 2) = 5213, nbase( 5213, 2) = 5911 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2075, mp_kgpm = 2075, kgpm = 41495 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5164 <> !|| ik = 2 iba( 2) = 5213 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.001988056528 !PP TOTAL ENERGY CORRECTION FROM PS = -0.1988056528D-02 alf = 2.166667 aamin = 13.000000 ! kg = 41495 newldg = 13801 Ewald sum = 0.232578903155D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 13 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.89300 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 13 m_ES_WF_in_Rspace(1) 0.03700 42 3 4 15 m_ES_Vnonlocal_W 0.03500 8 4 5 11 betar_dot_Psi 0.03000 12 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01700 1 7 8 16 evolve_WFs_in_subspace 0.01500 2 8 9 10 modified_gram_schmidt 0.01500 4 9 10 12 energy_eigen_values 0.01200 4 10 11 4 m_PP_local_part 0.01100 1 11 12 22 m_CD_softpart 0.00800 1 12 13 30 m_CD_wd_chgq 0.00100 1 13 <> ---- iteration(total, unitcell, ionic, elelctronic) = 725 9 1 1 ---- TOTAL ENERGY FOR 725 -TH ITER= -47.642380877228 edel = 0.309628D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.110951327671 HA= 229.793378000711 XC= -21.885446354930 LO= -556.973243732410 NL= 17.733076726713 EW= 232.578903155016 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1027, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 725) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.22 6 1 2 17 decide_correction_vector 0.05600 21.46 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 16.48 54 3 4 15 m_ES_Vnonlocal_W 0.04200 16.09 8 4 5 20 prepare_Hloc_phi 0.03900 14.94 6 5 6 11 betar_dot_Psi 0.03100 11.88 10 6 7 8 m_XC_cal_potential 0.02300 8.81 2 7 8 16 evolve_WFs_in_subspace 0.01300 4.98 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00800 3.07 6 9 10 22 m_CD_softpart 0.00800 3.07 1 10 Total cputime of ( 725 )-th iteration 0.26100 / 151.295 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 726 9 1 2 ---- TOTAL ENERGY FOR 726 -TH ITER= -75.998207144788 edel = -0.283558D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.767581009482 HA= 326.396711567707 XC= -24.240923815102 LO= -664.323777505542 NL= 20.823298443649 EW= 232.578903155016 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 183, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 727 9 1 3 ---- TOTAL ENERGY FOR 727 -TH ITER= -77.662542460261 edel = -0.166434D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.674256134643 HA= 327.240327025780 XC= -24.383679866208 LO= -664.490588308147 NL= 19.718239398655 EW= 232.578903155016 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 728 9 1 4 ---- TOTAL ENERGY FOR 728 -TH ITER= -78.132303453331 edel = -0.469761D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.228160801860 HA= 323.782074024129 XC= -24.281392826245 LO= -660.381579980795 NL= 18.941531372704 EW= 232.578903155016 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 729 9 1 5 ---- TOTAL ENERGY FOR 729 -TH ITER= -78.427954314562 edel = -0.295651D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.337640593561 HA= 318.501489094473 XC= -23.963799715762 LO= -653.523093699668 NL= 17.640906257819 EW= 232.578903155016 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 730 9 1 6 ---- TOTAL ENERGY FOR 730 -TH ITER= -78.465056795623 edel = -0.371025D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.338210070524 HA= 317.605152297066 XC= -23.962232684074 LO= -652.628950660519 NL= 17.603861026363 EW= 232.578903155016 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 731 9 1 7 ---- TOTAL ENERGY FOR 731 -TH ITER= -78.517533571640 edel = -0.524768D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.338372482432 HA= 315.613864542575 XC= -23.963865655696 LO= -650.600750925889 NL= 17.515942829921 EW= 232.578903155016 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 732 9 1 8 ---- TOTAL ENERGY FOR 732 -TH ITER= -78.525198927467 edel = -0.766536D-02 : SOLVER = SUBMAT + PKOSUGI KI= 30.325674181006 HA= 315.273403699528 XC= -23.958636966465 LO= -650.242667161994 NL= 17.498124165441 EW= 232.578903155016 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 733 9 1 9 ---- TOTAL ENERGY FOR 733 -TH ITER= -78.536237887427 edel = -0.110390D-01 : SOLVER = SUBMAT + RMM3 KI= 30.291647632255 HA= 314.825299979583 XC= -23.943942521600 LO= -649.789171545833 NL= 17.501025413152 EW= 232.578903155016 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 566, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 733) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04200 25.93 8 1 2 11 betar_dot_Psi 0.03000 18.52 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 16.67 36 3 4 8 m_XC_cal_potential 0.02300 14.20 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.64 2 5 6 22 m_CD_softpart 0.00700 4.32 1 6 7 12 energy_eigen_values 0.00500 3.09 2 7 8 10 modified_gram_schmidt 0.00300 1.85 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 733 )-th iteration 0.16200 / 153.294 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 734 9 1 10 ---- TOTAL ENERGY FOR 734 -TH ITER= -78.563261730087 edel = -0.270238D-01 : SOLVER = SUBMAT + RMM3 KI= 30.176367340641 HA= 312.728702860635 XC= -23.899423929518 LO= -647.575854791906 NL= 17.428043635045 EW= 232.578903155016 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2280, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 735 9 1 11 ---- TOTAL ENERGY FOR 735 -TH ITER= -78.593261621123 edel = -0.299999D-01 : SOLVER = SUBMAT + RMM3 KI= 30.125988524273 HA= 310.284050859023 XC= -23.882642675057 LO= -645.104412725216 NL= 17.404851240838 EW= 232.578903155016 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3633, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 736 9 1 12 ---- TOTAL ENERGY FOR 736 -TH ITER= -78.602322738380 edel = -0.906112D-02 : SOLVER = SUBMAT + RMM3 KI= 30.107462293377 HA= 308.608807343201 XC= -23.876075047561 LO= -643.423199053972 NL= 17.401778571558 EW= 232.578903155016 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3737, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 737 9 1 13 ---- TOTAL ENERGY FOR 737 -TH ITER= -78.600829379264 edel = 0.149336D-02 : SOLVER = SUBMAT + RMM3 KI= 30.122528042182 HA= 308.451942273925 XC= -23.880389113252 LO= -643.284171892252 NL= 17.410358155117 EW= 232.578903155016 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4141, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 738 9 1 14 ---- TOTAL ENERGY FOR 738 -TH ITER= -78.600298044260 edel = 0.531335D-03 : SOLVER = SUBMAT + RMM3 KI= 30.107809421840 HA= 307.965675199061 XC= -23.874985589519 LO= -642.776104539038 NL= 17.398404308380 EW= 232.578903155016 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3245, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 739 9 1 15 ---- TOTAL ENERGY FOR 739 -TH ITER= -78.603962741223 edel = -0.366470D-02 : SOLVER = SUBMAT + RMM3 KI= 30.103143566830 HA= 308.443022179757 XC= -23.872612366502 LO= -643.263919482986 NL= 17.407500206662 EW= 232.578903155016 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3266, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 740 9 1 16 ---- TOTAL ENERGY FOR 740 -TH ITER= -78.604384286428 edel = -0.421545D-03 : SOLVER = SUBMAT + RMM3 KI= 30.079253651567 HA= 308.383865037499 XC= -23.863228554267 LO= -643.168936143238 NL= 17.385758566995 EW= 232.578903155016 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1573, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 740) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04200 24.85 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03100 18.34 36 2 3 11 betar_dot_Psi 0.03100 18.34 10 3 4 8 m_XC_cal_potential 0.02400 14.20 2 4 5 16 evolve_WFs_in_subspace 0.01200 7.10 2 5 6 10 modified_gram_schmidt 0.01000 5.92 2 6 7 22 m_CD_softpart 0.00700 4.14 1 7 8 12 energy_eigen_values 0.00500 2.96 2 8 9 23 m_CD_hardpart 0.00100 0.59 1 9 10 25 m_CD_mix_pulay 0.00100 0.59 1 10 Total cputime of ( 740 )-th iteration 0.16900 / 154.437 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 741 9 1 17 ---- TOTAL ENERGY FOR 741 -TH ITER= -78.604491009502 edel = -0.106723D-03 : SOLVER = SUBMAT + RMM3 KI= 30.067136172255 HA= 308.268916693996 XC= -23.858967245957 LO= -643.040995768166 NL= 17.380515983354 EW= 232.578903155016 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 494, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 741) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04200 25.77 8 1 2 11 betar_dot_Psi 0.03300 20.25 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 17.18 36 3 4 8 m_XC_cal_potential 0.02300 14.11 2 4 5 16 evolve_WFs_in_subspace 0.01200 7.36 2 5 6 22 m_CD_softpart 0.00700 4.29 1 6 7 12 energy_eigen_values 0.00500 3.07 2 7 8 10 modified_gram_schmidt 0.00300 1.84 2 8 9 25 m_CD_mix_pulay 0.00200 1.23 1 9 10 23 m_CD_hardpart 0.00100 0.61 1 10 Total cputime of ( 741 )-th iteration 0.16300 / 154.600 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 742 9 1 18 ---- TOTAL ENERGY FOR 742 -TH ITER= -78.604428087290 edel = 0.629222D-04 : SOLVER = SUBMAT + RMM3 KI= 30.057665062841 HA= 308.110659921387 XC= -23.855402902537 LO= -642.871525612352 NL= 17.375272288356 EW= 232.578903155016 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 743 9 1 19 ---- TOTAL ENERGY FOR 743 -TH ITER= -78.604896032372 edel = -0.467945D-03 : SOLVER = SUBMAT + RMM3 KI= 30.061800629461 HA= 308.002513455741 XC= -23.857171556808 LO= -642.768531942738 NL= 17.377590226956 EW= 232.578903155016 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 744 9 1 20 ---- TOTAL ENERGY FOR 744 -TH ITER= -78.604944548979 edel = -0.485166D-04 : SOLVER = SUBMAT + RMM3 KI= 30.059363050174 HA= 307.896957985717 XC= -23.856239962684 LO= -642.659818070875 NL= 17.375889293673 EW= 232.578903155016 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 745 9 1 21 ---- TOTAL ENERGY FOR 745 -TH ITER= -78.604971027039 edel = -0.264781D-04 : SOLVER = SUBMAT + RMM3 KI= 30.058238863158 HA= 307.830458771372 XC= -23.855752720167 LO= -642.592929808537 NL= 17.376110712119 EW= 232.578903155016 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 746 9 1 22 ---- TOTAL ENERGY FOR 746 -TH ITER= -78.604974529444 edel = -0.350240D-05 : SOLVER = SUBMAT + RMM3 KI= 30.056860973889 HA= 307.775741371599 XC= -23.855213243790 LO= -642.536794405901 NL= 17.375527619742 EW= 232.578903155016 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 747 9 1 23 ---- TOTAL ENERGY FOR 747 -TH ITER= -78.604975543920 edel = -0.101448D-05 : SOLVER = SUBMAT + RMM3 KI= 30.056787053133 HA= 307.775556154759 XC= -23.855186533142 LO= -642.536636162755 NL= 17.375600789069 EW= 232.578903155016 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 748 9 1 24 ---- TOTAL ENERGY FOR 748 -TH ITER= -78.604975999895 edel = -0.455975D-06 : SOLVER = SUBMAT + RMM3 KI= 30.056543908994 HA= 307.772897404558 XC= -23.855085887049 LO= -642.533677712144 NL= 17.375443130730 EW= 232.578903155016 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 749 9 1 25 ---- TOTAL ENERGY FOR 749 -TH ITER= -78.604976859225 edel = -0.859330D-06 : SOLVER = SUBMAT + RMM3 KI= 30.056728984891 HA= 307.786020516401 XC= -23.855157531099 LO= -642.546988452648 NL= 17.375516468214 EW= 232.578903155016 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 750 9 1 26 ---- TOTAL ENERGY FOR 750 -TH ITER= -78.604977017609 edel = -0.158384D-06 : SOLVER = SUBMAT + RMM3 KI= 30.056873758401 HA= 307.800126990948 XC= -23.855211248135 LO= -642.561253716596 NL= 17.375584042757 EW= 232.578903155016 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 751 9 1 27 ---- TOTAL ENERGY FOR 751 -TH ITER= -78.604977143728 edel = -0.126119D-06 : SOLVER = SUBMAT + RMM3 KI= 30.056797952767 HA= 307.797023432755 XC= -23.855177266096 LO= -642.558072914079 NL= 17.375548495908 EW= 232.578903155016 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 752 9 1 28 ---- TOTAL ENERGY FOR 752 -TH ITER= -78.604977182426 edel = -0.386978D-07 : SOLVER = SUBMAT + RMM3 KI= 30.056786205176 HA= 307.796460022491 XC= -23.855171960380 LO= -642.557503476618 NL= 17.375548871889 EW= 232.578903155016 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 753 9 1 29 ---- TOTAL ENERGY FOR 753 -TH ITER= -78.604977231441 edel = -0.490150D-07 : SOLVER = SUBMAT + RMM3 KI= 30.056721585058 HA= 307.793058880206 XC= -23.855145288425 LO= -642.554043685703 NL= 17.375528122407 EW= 232.578903155016 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 754 9 1 30 ---- TOTAL ENERGY FOR 754 -TH ITER= -78.604977237816 edel = -0.637471D-08 : SOLVER = SUBMAT + RMM3 KI= 30.056697014750 HA= 307.792382466258 XC= -23.855135281648 LO= -642.553338400717 NL= 17.375513808525 EW= 232.578903155016 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 755 9 1 31 ---- TOTAL ENERGY FOR 755 -TH ITER= -78.604977246694 edel = -0.887820D-08 : SOLVER = SUBMAT + RMM3 KI= 30.056700760586 HA= 307.792958902986 XC= -23.855136593135 LO= -642.553915223238 NL= 17.375511751091 EW= 232.578903155016 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 756 9 1 32 ---- TOTAL ENERGY FOR 756 -TH ITER= -78.604977249997 edel = -0.330344D-08 : SOLVER = SUBMAT + RMM3 KI= 30.056712612936 HA= 307.793562473983 XC= -23.855140875379 LO= -642.554529163215 NL= 17.375514546661 EW= 232.578903155016 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 757 9 1 33 ---- TOTAL ENERGY FOR 757 -TH ITER= -78.604977252366 edel = -0.236840D-08 : SOLVER = SUBMAT + RMM3 KI= 30.056714562724 HA= 307.793401107147 XC= -23.855141838256 LO= -642.554368405346 NL= 17.375514166348 EW= 232.578903155016 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 758 9 1 34 ---- TOTAL ENERGY FOR 758 -TH ITER= -78.604977253972 edel = -0.160597D-08 : SOLVER = SUBMAT + RMM3 KI= 30.056704215849 HA= 307.793014596495 XC= -23.855137636666 LO= -642.553970920893 NL= 17.375509336227 EW= 232.578903155016 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1606D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.141105326669D-02 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 758 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.325771 5.389013 12.059133 -0.000794 0.000000 0.001167 0.001411 !forc 2 11 9.830511 1.796338 34.831878 0.000794 0.000000 -0.001167 0.001411 !forc 3 2 8.433916 5.389013 10.636702 -0.000033 0.000000 0.000848 0.000849 !forc 4 12 5.722366 1.796338 36.254309 0.000033 0.000000 -0.000848 0.000849 !forc 5 4 10.486123 1.796338 9.128799 0.000418 0.000000 0.000656 0.000777 !forc 6 14 3.670159 5.389013 37.762212 -0.000418 0.000000 -0.000656 0.000777 !forc 7 13 10.330297 5.389013 37.570916 0.000101 0.000000 -0.000703 0.000710 !forc 8 3 3.825985 1.796338 9.320096 -0.000101 0.000000 0.000703 0.000710 !forc 9 9 3.378072 5.389013 1.293105 -0.000323 0.000000 -0.000066 0.000330 !forc 10 19 10.778209 1.796338 45.597907 0.000323 0.000000 0.000066 0.000330 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 41495 newldg = 13801 Ewald sum = 0.232391369579D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 758) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04300 20.38 8 1 2 11 betar_dot_Psi 0.03700 17.54 12 2 3 8 m_XC_cal_potential 0.03500 16.59 3 3 4 13 m_ES_WF_in_Rspace(1) 0.03300 15.64 42 4 5 26 m_Force_term_drv_of_flmt 0.01600 7.58 1 5 6 16 evolve_WFs_in_subspace 0.01300 6.16 2 6 7 12 energy_eigen_values 0.01000 4.74 4 7 8 22 m_CD_softpart 0.00700 3.32 1 8 9 10 modified_gram_schmidt 0.00600 2.84 4 9 10 25 m_CD_mix_pulay 0.00200 0.95 1 10 Total cputime of ( 758 )-th iteration 0.21100 / 157.414 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 759 9 2 1 ---- TOTAL ENERGY FOR 759 -TH ITER= -78.605003687808 edel = -0.264338D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.051268587371 HA= 307.604155017961 XC= -23.852951885178 LO= -642.172683392022 NL= 17.373838404861 EW= 232.391369579199 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 759) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.14 6 1 2 17 decide_correction_vector 0.05600 21.37 6 2 3 15 m_ES_Vnonlocal_W 0.04200 16.03 8 3 4 20 prepare_Hloc_phi 0.04000 15.27 6 4 5 13 m_ES_WF_in_Rspace(1) 0.03900 14.89 54 5 6 11 betar_dot_Psi 0.03300 12.60 10 6 7 8 m_XC_cal_potential 0.02300 8.78 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.34 2 8 9 22 m_CD_softpart 0.00800 3.05 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.29 6 10 Total cputime of ( 759 )-th iteration 0.26200 / 157.676 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 760 9 2 2 ---- TOTAL ENERGY FOR 760 -TH ITER= -78.605004037232 edel = -0.349424D-06 : SOLVER = SUBMAT + PKOSUGI KI= 30.051280062094 HA= 307.598394165175 XC= -23.852954602644 LO= -642.167165429697 NL= 17.374072188640 EW= 232.391369579199 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 761 9 2 3 ---- TOTAL ENERGY FOR 761 -TH ITER= -78.605004246896 edel = -0.209664D-06 : SOLVER = SUBMAT + RMM3 KI= 30.051413085013 HA= 307.600712345990 XC= -23.853002736055 LO= -642.169665880047 NL= 17.374169359005 EW= 232.391369579199 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 761) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.31 8 1 2 11 betar_dot_Psi 0.03400 20.99 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 16.67 36 3 4 8 m_XC_cal_potential 0.02400 14.81 2 4 5 16 evolve_WFs_in_subspace 0.01200 7.41 2 5 6 22 m_CD_softpart 0.00700 4.32 1 6 7 12 energy_eigen_values 0.00500 3.09 2 7 8 10 modified_gram_schmidt 0.00300 1.85 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 761 )-th iteration 0.16200 / 158.102 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 762 9 2 4 ---- TOTAL ENERGY FOR 762 -TH ITER= -78.605004340959 edel = -0.940629D-07 : SOLVER = SUBMAT + RMM3 KI= 30.051538873563 HA= 307.603432985560 XC= -23.853047773751 LO= -642.172527585615 NL= 17.374229580085 EW= 232.391369579199 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 763 9 2 5 ---- TOTAL ENERGY FOR 763 -TH ITER= -78.605004378479 edel = -0.375199D-07 : SOLVER = SUBMAT + RMM3 KI= 30.051676747871 HA= 307.607014106693 XC= -23.853097020895 LO= -642.176292074661 NL= 17.374324283314 EW= 232.391369579199 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 764 9 2 6 ---- TOTAL ENERGY FOR 764 -TH ITER= -78.605004382059 edel = -0.358006D-08 : SOLVER = SUBMAT + RMM3 KI= 30.051681764840 HA= 307.607219797879 XC= -23.853098344962 LO= -642.176500312915 NL= 17.374323133901 EW= 232.391369579199 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 765 9 2 7 ---- TOTAL ENERGY FOR 765 -TH ITER= -78.605004383135 edel = -0.107622D-08 : SOLVER = SUBMAT + RMM3 KI= 30.051688060616 HA= 307.607386694243 XC= -23.853100330078 LO= -642.176681966951 NL= 17.374333579836 EW= 232.391369579199 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1076D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.116573730775D-02 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 765 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.322992 5.389013 12.063216 -0.000557 0.000000 0.001024 0.001166 !forc 2 11 9.833289 1.796338 34.827796 0.000557 0.000000 -0.001024 0.001166 !forc 3 2 8.433801 5.389013 10.639671 -0.000159 0.000000 0.000814 0.000829 !forc 4 12 5.722481 1.796338 36.251341 0.000159 0.000000 -0.000814 0.000829 !forc 5 4 10.487586 1.796338 9.131094 0.000233 0.000000 0.000615 0.000657 !forc 6 14 3.668696 5.389013 37.759918 -0.000233 0.000000 -0.000615 0.000657 !forc 7 13 10.330651 5.389013 37.568455 0.000066 0.000000 -0.000613 0.000616 !forc 8 3 3.825630 1.796338 9.322557 -0.000066 0.000000 0.000613 0.000616 !forc 9 6 6.995349 1.796338 6.190174 0.000057 0.000000 0.000449 0.000453 !forc 10 16 7.160932 5.389013 40.700838 -0.000057 0.000000 -0.000449 0.000453 F_ENF = ./nfefn.data , newly opened CG2: F_parallel = 0.002891 0.002451 CG2: alpha(force ) = 22.9831267795263 CG2: Alpha = 22.9831267795 CG2: Next step is iter_CG = 1 and iter_linmin = 3 ! iteration_ionic = 3 alf = 2.166667 aamin = 13.000000 ! kg = 41495 newldg = 13801 Ewald sum = 0.231348674410D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 765) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 18.98 8 1 2 11 betar_dot_Psi 0.03700 17.13 12 2 3 8 m_XC_cal_potential 0.03500 16.20 3 3 4 13 m_ES_WF_in_Rspace(1) 0.03400 15.74 42 4 5 26 m_Force_term_drv_of_flmt 0.01600 7.41 1 5 6 16 evolve_WFs_in_subspace 0.01400 6.48 2 6 7 12 energy_eigen_values 0.01100 5.09 4 7 8 29 m_ES_wf_extrpl 0.00800 3.70 1 8 9 22 m_CD_softpart 0.00700 3.24 1 9 10 10 modified_gram_schmidt 0.00600 2.78 4 10 Total cputime of ( 765 )-th iteration 0.21600 / 158.802 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 766 9 3 1 ---- TOTAL ENERGY FOR 766 -TH ITER= -78.604989990536 edel = 0.143926D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.019171430608 HA= 306.553718573585 XC= -23.840168843653 LO= -640.048996864530 NL= 17.362611303063 EW= 231.348674410390 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 766) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06000 22.90 6 1 2 17 decide_correction_vector 0.05700 21.76 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04600 17.56 54 3 4 15 m_ES_Vnonlocal_W 0.04200 16.03 8 4 5 20 prepare_Hloc_phi 0.03800 14.50 6 5 6 11 betar_dot_Psi 0.03300 12.60 10 6 7 8 m_XC_cal_potential 0.02400 9.16 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.34 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.67 6 9 10 22 m_CD_softpart 0.00700 2.67 1 10 Total cputime of ( 766 )-th iteration 0.26200 / 159.064 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 767 9 3 2 ---- TOTAL ENERGY FOR 767 -TH ITER= -78.605032447404 edel = -0.424569D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.019419683688 HA= 306.476828306745 XC= -23.840202278193 LO= -639.974796699420 NL= 17.365044129386 EW= 231.348674410390 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 768 9 3 3 ---- TOTAL ENERGY FOR 768 -TH ITER= -78.605057117325 edel = -0.246699D-04 : SOLVER = SUBMAT + RMM3 KI= 30.020846946976 HA= 306.498435662471 XC= -23.840708208998 LO= -639.998346518350 NL= 17.366040590185 EW= 231.348674410390 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 8 Subroutines ( 768) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04300 24.57 8 1 2 11 betar_dot_Psi 0.03100 17.71 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 15.43 36 3 4 8 m_XC_cal_potential 0.02400 13.71 2 4 5 10 modified_gram_schmidt 0.01700 9.71 2 5 6 16 evolve_WFs_in_subspace 0.01200 6.86 2 6 7 22 m_CD_softpart 0.00700 4.00 1 7 8 12 energy_eigen_values 0.00500 2.86 2 8 Total cputime of ( 768 )-th iteration 0.17500 / 159.501 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 769 9 3 4 ---- TOTAL ENERGY FOR 769 -TH ITER= -78.605068436310 edel = -0.113190D-04 : SOLVER = SUBMAT + RMM3 KI= 30.022215910368 HA= 306.528485554598 XC= -23.841198350385 LO= -640.029953294044 NL= 17.366707332762 EW= 231.348674410390 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 769) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04200 25.93 8 1 2 11 betar_dot_Psi 0.03100 19.14 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 17.28 36 3 4 8 m_XC_cal_potential 0.02300 14.20 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.64 2 5 6 22 m_CD_softpart 0.00700 4.32 1 6 7 12 energy_eigen_values 0.00500 3.09 2 7 8 10 modified_gram_schmidt 0.00300 1.85 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 769 )-th iteration 0.16200 / 159.663 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 770 9 3 5 ---- TOTAL ENERGY FOR 770 -TH ITER= -78.605073829375 edel = -0.539307D-05 : SOLVER = SUBMAT + RMM3 KI= 30.023720338401 HA= 306.569376236534 XC= -23.841733786858 LO= -640.072869645184 NL= 17.367758617341 EW= 231.348674410390 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 771 9 3 6 ---- TOTAL ENERGY FOR 771 -TH ITER= -78.605074270956 edel = -0.441581D-06 : SOLVER = SUBMAT + RMM3 KI= 30.023768785627 HA= 306.571785780626 XC= -23.841747139581 LO= -640.075303109577 NL= 17.367747001558 EW= 231.348674410390 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 772 9 3 7 ---- TOTAL ENERGY FOR 772 -TH ITER= -78.605074382624 edel = -0.111668D-06 : SOLVER = SUBMAT + RMM3 KI= 30.023845399965 HA= 306.573762775254 XC= -23.841771177294 LO= -640.077446825679 NL= 17.367861034739 EW= 231.348674410390 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 773 9 3 8 ---- TOTAL ENERGY FOR 773 -TH ITER= -78.605074442158 edel = -0.595341D-07 : SOLVER = SUBMAT + RMM3 KI= 30.023876309392 HA= 306.575804516107 XC= -23.841775469620 LO= -640.079530170175 NL= 17.367875961747 EW= 231.348674410390 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 774 9 3 9 ---- TOTAL ENERGY FOR 774 -TH ITER= -78.605074471246 edel = -0.290875D-07 : SOLVER = SUBMAT + RMM3 KI= 30.023931257093 HA= 306.577666944634 XC= -23.841792653867 LO= -640.081465239393 NL= 17.367910809897 EW= 231.348674410390 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 775 9 3 10 ---- TOTAL ENERGY FOR 775 -TH ITER= -78.605074469987 edel = 0.125929D-08 : SOLVER = SUBMAT + RMM3 KI= 30.023973139771 HA= 306.578811681344 XC= -23.841809014860 LO= -640.082650555802 NL= 17.367925869170 EW= 231.348674410390 PC= 0.000000000000 EN= 0.000000000000 edeltb = 0.1259D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.128938719210D-02 at the iteration_ionic of 3 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 3 775 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 6 6.995948 1.796338 6.195992 0.000166 0.000000 0.001279 0.001289 !forc 2 16 7.160333 5.389013 40.695019 -0.000166 0.000000 -0.001279 0.001289 !forc 3 9 3.370649 5.389013 1.291588 0.000764 0.000000 0.000791 0.001099 !forc 4 19 10.785632 1.796338 45.599423 -0.000764 0.000000 -0.000791 0.001099 !forc 5 2 8.433159 5.389013 10.656195 -0.000845 0.000000 0.000638 0.001058 !forc 6 12 5.723122 1.796338 36.234817 0.000845 0.000000 -0.000638 0.001058 !forc 7 5 0.078308 1.796338 6.870406 0.000319 0.000000 0.000929 0.000982 !forc 8 15 -0.167937 5.389013 40.048136 -0.000319 0.000000 -0.000929 0.000982 !forc 9 14 3.660555 5.389013 37.747145 0.000781 0.000000 -0.000383 0.000870 !forc 10 4 10.495727 1.796338 9.143866 -0.000781 0.000000 0.000383 0.000870 F_ENF = ./nfefn.data , newly opened !! kqnmditer_p = 6 <> max. optimal force obtained from the BFGS update : 0.0012893872 ! iteration_ionic = 4 alf = 2.166667 aamin = 13.000000 ! kg = 41495 newldg = 13801 Ewald sum = 0.231315736826D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 775) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04300 19.91 8 1 2 11 betar_dot_Psi 0.03800 17.59 12 2 3 8 m_XC_cal_potential 0.03500 16.20 3 3 4 13 m_ES_WF_in_Rspace(1) 0.03100 14.35 42 4 5 26 m_Force_term_drv_of_flmt 0.01600 7.41 1 5 6 16 evolve_WFs_in_subspace 0.01200 5.56 2 6 7 12 energy_eigen_values 0.01100 5.09 4 7 8 22 m_CD_softpart 0.00700 3.24 1 8 9 29 m_ES_wf_extrpl 0.00700 3.24 1 9 10 10 modified_gram_schmidt 0.00500 2.31 4 10 Total cputime of ( 775 )-th iteration 0.21600 / 160.688 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 776 9 4 1 ---- TOTAL ENERGY FOR 776 -TH ITER= -78.605087851937 edel = -0.133819D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.024525026701 HA= 306.551256626347 XC= -23.842021272188 LO= -640.022590240576 NL= 17.368005181411 EW= 231.315736826369 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 776) >> no id subroutine name time(sec) r(%) count no(2) 1 17 decide_correction_vector 0.05800 22.14 6 1 2 21 evolve_WFs_in_subspace 0.05800 22.14 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.03 54 3 4 15 m_ES_Vnonlocal_W 0.04200 16.03 8 4 5 20 prepare_Hloc_phi 0.03900 14.89 6 5 6 11 betar_dot_Psi 0.03200 12.21 10 6 7 8 m_XC_cal_potential 0.02300 8.78 2 7 8 16 evolve_WFs_in_subspace 0.01200 4.58 2 8 9 22 m_CD_softpart 0.00800 3.05 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.67 6 10 Total cputime of ( 776 )-th iteration 0.26200 / 160.951 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 777 9 4 2 ---- TOTAL ENERGY FOR 777 -TH ITER= -78.605087929323 edel = -0.773862D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.024452335993 HA= 306.548085997817 XC= -23.841996123862 LO= -640.019345949083 NL= 17.367978983443 EW= 231.315736826369 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 778 9 4 3 ---- TOTAL ENERGY FOR 778 -TH ITER= -78.605087955531 edel = -0.262085D-07 : SOLVER = SUBMAT + RMM3 KI= 30.024419651357 HA= 306.547845744032 XC= -23.841985414118 LO= -640.019069247895 NL= 17.367964484724 EW= 231.315736826369 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 8 Subroutines ( 778) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04200 25.93 8 1 2 11 betar_dot_Psi 0.03000 18.52 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02600 16.05 36 3 4 8 m_XC_cal_potential 0.02400 14.81 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.64 2 5 6 22 m_CD_softpart 0.00700 4.32 1 6 7 12 energy_eigen_values 0.00500 3.09 2 7 8 10 modified_gram_schmidt 0.00400 2.47 2 8 Total cputime of ( 778 )-th iteration 0.16200 / 161.375 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 779 9 4 4 ---- TOTAL ENERGY FOR 779 -TH ITER= -78.605087972349 edel = -0.168176D-07 : SOLVER = SUBMAT + RMM3 KI= 30.024386186916 HA= 306.547755083860 XC= -23.841972464198 LO= -640.018944176748 NL= 17.367950571453 EW= 231.315736826369 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 780 9 4 5 ---- TOTAL ENERGY FOR 780 -TH ITER= -78.605087976317 edel = -0.396807D-08 : SOLVER = SUBMAT + RMM3 KI= 30.024359132816 HA= 306.548041845342 XC= -23.841962769369 LO= -640.019201007039 NL= 17.367937995564 EW= 231.315736826369 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 781 9 4 6 ---- TOTAL ENERGY FOR 781 -TH ITER= -78.605087984524 edel = -0.820674D-08 : SOLVER = SUBMAT + RMM3 KI= 30.024360870630 HA= 306.548027476321 XC= -23.841963137921 LO= -640.019191796676 NL= 17.367941776753 EW= 231.315736826369 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 782 9 4 7 ---- TOTAL ENERGY FOR 782 -TH ITER= -78.605087984783 edel = -0.259163D-09 : SOLVER = SUBMAT + RMM3 KI= 30.024361146356 HA= 306.547979687318 XC= -23.841963270392 LO= -640.019144149732 NL= 17.367941775299 EW= 231.315736826369 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.2592D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.106939221430D-02 at the iteration_ionic of 4 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 4 782 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 6 6.996115 1.796338 6.197271 0.000170 0.000000 0.001056 0.001069 !forc 2 16 7.160167 5.389013 40.693741 -0.000170 0.000000 -0.001056 0.001069 !forc 3 12 5.723967 1.796338 36.234179 0.000691 0.000000 -0.000579 0.000901 !forc 4 2 8.432315 5.389013 10.656833 -0.000691 0.000000 0.000579 0.000901 !forc 5 9 3.371413 5.389013 1.292379 0.000626 0.000000 0.000592 0.000862 !forc 6 19 10.784869 1.796338 45.598633 -0.000626 0.000000 -0.000592 0.000862 !forc 7 5 0.078627 1.796338 6.871336 0.000217 0.000000 0.000821 0.000850 !forc 8 15 -0.168256 5.389013 40.047207 -0.000217 0.000000 -0.000821 0.000850 !forc 9 14 3.661336 5.389013 37.746762 0.000690 0.000000 -0.000415 0.000805 !forc 10 4 10.494946 1.796338 9.144249 -0.000690 0.000000 0.000415 0.000805 F_ENF = ./nfefn.data , newly opened max. optimal force obtained from the BFGS update : 0.0064110196 ! iteration_ionic = 5 alf = 2.166667 aamin = 13.000000 ! kg = 41495 newldg = 13801 Ewald sum = 0.231118770847D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 782) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 18.89 8 1 2 11 betar_dot_Psi 0.03900 17.97 12 2 3 8 m_XC_cal_potential 0.03600 16.59 3 3 4 13 m_ES_WF_in_Rspace(1) 0.03200 14.75 42 4 5 26 m_Force_term_drv_of_flmt 0.01700 7.83 1 5 6 16 evolve_WFs_in_subspace 0.01300 5.99 2 6 7 12 energy_eigen_values 0.00900 4.15 4 7 8 22 m_CD_softpart 0.00700 3.23 1 8 9 29 m_ES_wf_extrpl 0.00700 3.23 1 9 10 10 modified_gram_schmidt 0.00600 2.76 4 10 Total cputime of ( 782 )-th iteration 0.21700 / 162.078 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 783 9 5 1 ---- TOTAL ENERGY FOR 783 -TH ITER= -78.605121069390 edel = -0.330846D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.025800653845 HA= 306.353880215303 XC= -23.842523589218 LO= -639.628983954994 NL= 17.367934758240 EW= 231.118770847434 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 783) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06100 23.28 6 1 2 17 decide_correction_vector 0.05500 20.99 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 16.79 54 3 4 15 m_ES_Vnonlocal_W 0.04200 16.03 8 4 5 20 prepare_Hloc_phi 0.03800 14.50 6 5 6 11 betar_dot_Psi 0.03200 12.21 10 6 7 8 m_XC_cal_potential 0.02300 8.78 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.34 2 8 9 22 m_CD_softpart 0.00800 3.05 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.29 6 10 Total cputime of ( 783 )-th iteration 0.26200 / 162.340 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 784 9 5 2 ---- TOTAL ENERGY FOR 784 -TH ITER= -78.605121092769 edel = -0.233793D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.025792948937 HA= 306.352905077861 XC= -23.842523543512 LO= -639.627981955756 NL= 17.367915532265 EW= 231.118770847434 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 785 9 5 3 ---- TOTAL ENERGY FOR 785 -TH ITER= -78.605121108819 edel = -0.160493D-07 : SOLVER = SUBMAT + RMM3 KI= 30.025796342763 HA= 306.353827189781 XC= -23.842525901793 LO= -639.628900279498 NL= 17.367910692494 EW= 231.118770847434 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 785) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04300 26.54 8 1 2 11 betar_dot_Psi 0.03300 20.37 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 17.28 36 3 4 8 m_XC_cal_potential 0.02300 14.20 2 4 5 16 evolve_WFs_in_subspace 0.01200 7.41 2 5 6 22 m_CD_softpart 0.00700 4.32 1 6 7 12 energy_eigen_values 0.00500 3.09 2 7 8 10 modified_gram_schmidt 0.00200 1.23 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 785 )-th iteration 0.16200 / 162.764 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 786 9 5 4 ---- TOTAL ENERGY FOR 786 -TH ITER= -78.605121107790 edel = 0.102861D-08 : SOLVER = SUBMAT + RMM3 KI= 30.025791185077 HA= 306.354624684337 XC= -23.842524268590 LO= -639.629689984091 NL= 17.367906428043 EW= 231.118770847434 PC= 0.000000000000 EN= 0.000000000000 edeltb = 0.1029D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.816293289344D-03 at the iteration_ionic of 5 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 5 786 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 8 7.137844 5.389013 3.612124 0.000124 0.000000 0.000807 0.000816 !forc 2 18 7.018437 1.796338 43.278888 -0.000124 0.000000 -0.000807 0.000816 !forc 3 13 10.331722 5.389013 37.553575 -0.000095 0.000000 -0.000591 0.000598 !forc 4 3 3.824560 1.796338 9.337436 0.000095 0.000000 0.000591 0.000598 !forc 5 14 3.665452 5.389013 37.744317 0.000188 0.000000 -0.000522 0.000555 !forc 6 4 10.490830 1.796338 9.146695 -0.000188 0.000000 0.000522 0.000555 !forc 7 17 -0.097527 1.796338 42.702657 -0.000124 0.000000 -0.000454 0.000471 !forc 8 7 0.007898 5.389013 4.215886 0.000124 0.000000 0.000454 0.000471 !forc 9 1 4.311639 5.389013 12.087722 -0.000114 0.000000 0.000422 0.000437 !forc 10 11 9.844643 1.796338 34.803290 0.000114 0.000000 -0.000422 0.000437 STRESS TENSOR KI 0.0041402935 0.0000000000 0.0000076762 0.0000000000 0.0041612322 0.0000000000 0.0000076762 0.0000000000 0.0042023142 STRESS TENSOR G1 -0.0004111718 -0.0000000000 -0.0000044270 -0.0000000000 -0.0004096409 -0.0000000000 -0.0000044270 -0.0000000000 -0.0004204846 STRESS TENSOR G2 0.0002913872 0.0000000000 0.0000029367 0.0000000000 0.0002913812 0.0000000000 0.0000029367 0.0000000000 0.0002969591 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014011852 0.0000000000 0.0000000000 0.0000000000 -0.0014011852 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014011852 STRESS TENSOR XC -0.0015209699 -0.0000000000 -0.0000014903 -0.0000000000 -0.0015194449 -0.0000000000 -0.0000014903 -0.0000000000 -0.0015247107 STRESS TENSOR LO -0.1288278982 0.0000000000 0.0011829602 0.0000000000 -0.1307249179 0.0000000000 0.0011829602 0.0000000000 0.1245061558 STRESS TENSOR HA 0.0623030318 -0.0000000000 -0.0004114878 -0.0000000000 0.0630977059 -0.0000000000 -0.0004114878 -0.0000000000 -0.0616109995 STRESS TENSOR NL 0.0050702631 -0.0000000000 -0.0000515321 -0.0000000000 0.0050738173 0.0000000000 -0.0000515321 0.0000000000 0.0050431407 STRESS TENSOR EW 0.0588335031 -0.0000000000 -0.0007269817 -0.0000000000 0.0599146024 -0.0000000000 -0.0007269817 -0.0000000000 -0.0706249419 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000017765 -0.0000000000 -0.0000008556 -0.0000000000 0.0000029950 -0.0000000000 -0.0000008556 -0.0000000000 -0.0000090414 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000017765 -0.0000000000 -0.0000008556 -0.0000000000 0.0000029950 -0.0000000000 -0.0000008556 -0.0000000000 -0.0000090414 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.31163857 5.38901274 12.08772211 0.3042800 0.7500000 0.2578106 !ion 2 8.42817057 5.38901274 10.66028223 0.5930520 0.7500000 0.2275563 !ion 3 3.82455954 1.79633758 9.33743637 0.2697203 0.2500000 0.1991720 !ion 4 10.49082974 1.79633758 9.14669463 0.7376392 0.2500000 0.1953812 !ion 5 0.07994980 1.79633758 6.87623889 0.0065342 0.2500000 0.1465608 !ion 6 6.99711982 1.79633758 6.20360269 0.4920006 0.2500000 0.1325094 !ion 7 0.00789843 5.38901274 4.21588562 0.0011198 0.7500000 0.0898561 !ion 8 7.13784429 5.38901274 3.61212379 0.5015314 0.7500000 0.0772814 !ion 9 3.37516910 5.38901274 1.29595543 0.2370966 0.7500000 0.0277605 !ion 10 10.88858001 5.38901274 1.28620630 0.7645056 0.7500000 0.0278622 !ion 11 9.84464305 1.79633758 34.80328965 0.6957200 0.2500000 0.7421894 !ion 12 5.72811104 1.79633758 36.23072954 0.4069480 0.2500000 0.7724437 !ion 13 10.33172208 5.38901274 37.55357539 0.7302797 0.7500000 0.8008280 !ion 14 3.66545187 5.38901274 37.74431713 0.2623608 0.7500000 0.8046188 !ion 15 -0.16957813 5.38901274 40.04230346 -0.0065342 0.7500000 0.8534392 !ion 16 7.15916179 5.38901274 40.68740907 0.5079994 0.7500000 0.8674906 !ion 17 -0.09752677 1.79633758 42.70265673 -0.0011198 0.2500000 0.9101439 !ion 18 7.01843733 1.79633758 43.27888797 0.4984686 0.2500000 0.9227186 !ion 19 10.78111252 1.79633758 45.59505633 0.7629034 0.2500000 0.9722395 !ion 20 3.26770160 1.79633758 45.60480546 0.2354944 0.2500000 0.9721378 tag_diis_history hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05164214 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.001358 0.011799 0.018728 0.066257 0.077476 0.093931 ik = 2 0.024941 0.037583 0.044282 0.094239 0.095755 0.125631 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 13 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.04300 8 2 3 11 betar_dot_Psi 0.03100 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02800 36 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01200 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00500 2 8 9 10 modified_gram_schmidt 0.00300 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 23 m_CD_hardpart 0.00100 1 11 12 28 m_Force_term_Elocal_and_Epc 0.00100 1 12 13 30 m_CD_wd_chgq 0.00100 1 13 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.304280 0.750000 0.257811 4.3116 5.3890 12.0877 1 1 1 !** 2 0.593052 0.750000 0.227556 8.4282 5.3890 10.6603 1 1 1 !** 3 0.269720 0.250000 0.199172 3.8246 1.7963 9.3374 1 1 1 !** 4 0.737639 0.250000 0.195381 10.4908 1.7963 9.1467 1 1 1 !** 5 0.006534 0.250000 0.146561 0.0799 1.7963 6.8762 1 1 1 !** 6 0.492001 0.250000 0.132509 6.9971 1.7963 6.2036 1 1 1 !** 7 0.001120 0.750000 0.089856 0.0079 5.3890 4.2159 1 1 1 !** 8 0.501531 0.750000 0.077281 7.1378 5.3890 3.6121 1 1 1 !** 9 0.237097 0.750000 0.027761 3.3752 5.3890 1.2960 1 1 1 !** 10 0.764506 0.750000 0.027862 10.8886 5.3890 1.2862 1 1 1 !** 11 0.695720 0.250000 0.742189 9.8446 1.7963 34.8033 1 1 1 !** 12 0.406948 0.250000 0.772444 5.7281 1.7963 36.2307 1 1 1 !** 13 0.730280 0.750000 0.800828 10.3317 5.3890 37.5536 1 1 1 !** 14 0.262361 0.750000 0.804619 3.6655 5.3890 37.7443 1 1 1 !** 15 -0.006534 0.750000 0.853439 -0.1696 5.3890 40.0423 1 1 1 !** 16 0.507999 0.750000 0.867491 7.1592 5.3890 40.6874 1 1 1 !** 17 -0.001120 0.250000 0.910144 -0.0975 1.7963 42.7027 1 1 1 !** 18 0.498469 0.250000 0.922719 7.0184 1.7963 43.2789 1 1 1 !** 19 0.762903 0.250000 0.972239 10.7811 1.7963 45.5951 1 1 1 !** 20 0.235494 0.250000 0.972138 3.2677 1.7963 45.6048 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2459099507 0.0000000000 -0.0275305876 b_vector 0.0000000000 7.1853503148 -0.0000000000 c_vector -0.0896283383 -0.0000000000 46.9185423509 -- stress tensor obtained from iteration_unit_cell 9 -- -0.0000017765 -0.0000000000 -0.0000008556 -0.0000000000 0.0000029950 -0.0000000000 -0.0000008556 -0.0000000000 -0.0000090414 -- current cps and pos -- 4.3116385659 5.3890127361 12.0877221118 0.3042800158 0.7500000000 0.2578106334 8.4281705733 5.3890127361 10.6602822265 0.5930520475 0.7500000000 0.2275562872 3.8245595355 1.7963375787 9.3374363697 0.2697202922 0.2500000000 0.1991720429 10.4908297413 1.7963375787 9.1466946286 0.7376391871 0.2500000000 0.1953812248 0.0799497957 1.7963375787 6.8762388948 0.0065342120 0.2500000000 0.1465607933 6.9971198240 1.7963375787 6.2036026935 0.4920006125 0.2500000000 0.1325093971 0.0078984321 5.3890127361 4.2158856231 0.0011197659 0.7500000000 0.0898560833 7.1378442861 5.3890127361 3.6121237948 0.5015313810 0.7500000000 0.0772814130 3.3751690968 5.3890127361 1.2959554333 0.2370966289 0.7500000000 0.0277605138 10.8885800135 5.3890127361 1.2862063031 0.7645055524 0.7500000000 0.0278621953 9.8446430465 1.7963375787 34.8032896515 0.6957199842 0.2500000000 0.7421893666 5.7281110391 1.7963375787 36.2307295368 0.4069479525 0.2500000000 0.7724437128 10.3317220769 5.3890127361 37.5535753936 0.7302797078 0.7500000000 0.8008279571 3.6654518711 5.3890127361 37.7443171347 0.2623608129 0.7500000000 0.8046187752 -0.1695781340 5.3890127361 40.0423034561 -0.0065342120 0.7500000000 0.8534392067 7.1591617884 5.3890127361 40.6874090698 0.5079993875 0.7500000000 0.8674906029 -0.0975267704 1.7963375787 42.7026567278 -0.0011197659 0.2500000000 0.9101439167 7.0184373263 1.7963375787 43.2788879685 0.4984686190 0.2500000000 0.9227185870 10.7811125156 1.7963375787 45.5950563300 0.7629033711 0.2500000000 0.9722394862 3.2677015989 1.7963375787 45.6048054602 0.2354944476 0.2500000000 0.9721378047 -- max. stress : 0.0000090414 -- -- force acting on the unit cell -- a_vector -0.0000252850 0.0000000000 -0.0000119393 b_vector 0.0000000000 0.0000215200 0.0000000000 c_vector -0.0000399823 -0.0000000000 -0.0004241323 !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0203547282 0.0000000000 -0.0021321956 b_vector 0.0000000000 -0.0053501081 -0.0000000000 c_vector -0.0069435190 -0.0000000000 -0.0253828174 max: 0.0253828174 -- new lattice -- a_vector 14.2255552225 0.0000000000 -0.0296627832 b_vector 0.0000000000 7.1800002067 -0.0000000000 c_vector -0.0965718573 -0.0000000000 46.8931595334 -- new cps and pos -- 4.3036549158 5.3850001550 12.0805293671 0.3042800158 0.7500000000 0.2578106334 8.4145191186 5.3850001550 10.6532417038 0.5930520475 0.7500000000 0.2275562872 3.8176864974 1.7950000517 9.3318057257 0.2697202922 0.2500000000 0.1991720429 10.4744586629 1.7950000517 9.1401625116 0.7376391871 0.2500000000 0.1953812248 0.0787991460 1.7950000517 6.8725048367 0.0065342120 0.2500000000 0.1465607933 6.9861852038 1.7950000517 6.1991901902 0.4920006125 0.2500000000 0.1325093971 0.0072517221 5.3850001550 4.2136024350 0.0011197659 0.7500000000 0.0898560833 7.1270991462 5.3850001550 3.6090928118 0.5015313810 0.7500000000 0.0772814130 3.3701503037 5.3850001550 1.2947452569 0.2370966289 0.7500000000 0.0277605138 10.8728252491 5.3850001550 1.2838690067 0.7645055524 0.7500000000 0.0278621953 9.8253284494 1.7950000517 34.7829673832 0.6957199842 0.2500000000 0.7421893666 5.7144642466 1.7950000517 36.2102550464 0.4069479525 0.2500000000 0.7724437128 10.3112968679 5.3850001550 37.5316910246 0.7302797078 0.7500000000 0.8008279571 3.6545247023 5.3850001550 37.7233342387 0.2623608129 0.7500000000 0.8046187752 -0.1753710033 5.3850001550 40.0206546968 -0.0065342120 0.7500000000 0.8534392067 7.1427981615 5.3850001550 40.6643065601 0.5079993875 0.7500000000 0.8674906029 -0.1038235794 1.7950000517 42.6795570985 -0.0011197659 0.2500000000 0.9101439167 7.0018842191 1.7950000517 43.2544039385 0.4984686190 0.2500000000 0.9227185870 10.7588330615 1.7950000517 45.5687514934 0.7629033711 0.2500000000 0.9722394862 3.2561581161 1.7950000517 45.5796277435 0.2354944476 0.2500000000 0.9721378047 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4417 -0.0000 0.0003 14.2256 0.0000 -0.0966 0.0000 0.8751 0.0000 0.0000 7.1800 -0.0000 0.0009 0.0000 0.1340 -0.0297 -0.0000 46.8932 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.22559 a2= 7.18000 a3= 46.89326 a.u. a = 90.00000 b = 90.23747 g = 90.00000 deg. axis angle 18.68493 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4417 -0.0000 0.0003 14.2256 0.0000 -0.0966 0.0000 0.8751 0.0000 0.0000 7.1800 -0.0000 0.0009 0.0000 0.1340 -0.0297 -0.0000 46.8932 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.303654916 5.385000155 12.080529367 0.000000000 2 8.414519119 5.385000155 10.653241704 0.000000000 3 3.817686497 1.795000052 9.331805726 0.000000000 4 10.474458663 1.795000052 9.140162512 0.000000000 5 0.078799146 1.795000052 6.872504837 0.000000000 6 6.986185204 1.795000052 6.199190190 0.000000000 7 0.007251722 5.385000155 4.213602435 0.000000000 8 7.127099146 5.385000155 3.609092812 0.000000000 9 3.370150304 5.385000155 1.294745257 0.000000000 10 10.872825249 5.385000155 1.283869007 0.000000000 11 9.825328449 1.795000052 34.782967383 0.000000000 12 5.714464247 1.795000052 36.210255046 0.000000000 13 10.311296868 5.385000155 37.531691025 0.000000000 14 3.654524702 5.385000155 37.723334239 0.000000000 15 -0.175371003 5.385000155 40.020654697 0.000000000 16 7.142798161 5.385000155 40.664306560 0.000000000 17 -0.103823579 1.795000052 42.679557098 0.000000000 18 7.001884219 1.795000052 43.254403938 0.000000000 19 10.758833062 1.795000052 45.568751493 0.000000000 20 3.256158116 1.795000052 45.579627744 0.000000000 === Symmetrized internal coordinates === 1 0.304280016 0.750000000 0.257810633 2 0.593052048 0.750000000 0.227556287 3 0.269720292 0.250000000 0.199172043 4 0.737639187 0.250000000 0.195381225 5 0.006534212 0.250000000 0.146560793 6 0.492000612 0.250000000 0.132509397 7 0.001119766 0.750000000 0.089856083 8 0.501531381 0.750000000 0.077281413 9 0.237096629 0.750000000 0.027760514 10 0.764505552 0.750000000 0.027862195 11 0.695719984 0.250000000 0.742189367 12 0.406947952 0.250000000 0.772443713 13 0.730279708 0.750000000 0.800827957 14 0.262360813 0.750000000 0.804618775 15 -0.006534212 0.750000000 0.853439207 16 0.507999388 0.750000000 0.867490603 17 -0.001119766 0.250000000 0.910143917 18 0.498468619 0.250000000 0.922718587 19 0.762903371 0.250000000 0.972239486 20 0.235494448 0.250000000 0.972137805 === Lattice parameters === a ,b ,c = 14.22558615 7.18000021 46.89325897 Bohr alpha,beta,gamma = 90.00000000 90.23746646 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 3.5900 0.0000 1.0000 0.0000 0.5000 0.0000 -0.0000 -1.0000 -0.0000 -0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 3.5900 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 60 KNXP,KNYP,KNZP = 19 10 60 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 60 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5197 41363 41363 !pwBS kgp_reduced = 41363 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 41363 !kgp = 41363 !kgp_reduced = 41363 !|| ista_kngp, iend_kngp = 1, 2069, mp_kngp = 2069, kngp = 41363 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 633 n_rGpv = 19 10 60 mmdim = 38 20 120 !pwBS: g_list size = 38 20 120 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 54784064 60055872 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 54590400 53496000 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1103 -0.3282 0.0668 -0.2500 -0.3750 0.5000 0.5000 2 -0.1103 -0.1094 0.0668 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5196 5196 6413 !# JJT(=sum(iba)) = 10349 MEAN GRV = 3.99987180 !# pwbs kg_gamma = 0 ! iba( 1) = 5153, nbase( 5153, 1) = 6413 ! iba( 2) = 5196, nbase( 5196, 2) = 5867 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2069, mp_kgpm = 2069, kgpm = 41363 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5153 <> !|| ik = 2 iba( 2) = 5196 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.001993464312 !PP TOTAL ENERGY CORRECTION FROM PS = -0.1993464312D-02 alf = 2.166667 aamin = 13.000000 ! kg = 41363 newldg = 13739 Ewald sum = 0.231552866725D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 17 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.88500 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 15 m_ES_Vnonlocal_W 0.04300 8 3 4 11 betar_dot_Psi 0.03500 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03300 42 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 16 evolve_WFs_in_subspace 0.01200 2 8 9 4 m_PP_local_part 0.01000 1 9 10 12 energy_eigen_values 0.01000 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00600 4 12 13 23 m_CD_hardpart 0.00100 1 13 14 25 m_CD_mix_pulay 0.00100 1 14 15 6 m_IS_structure_factor 0.00100 1 15 16 28 m_Force_term_Elocal_and_Epc 0.00100 1 16 17 30 m_CD_wd_chgq 0.00100 1 17 <> ---- iteration(total, unitcell, ionic, elelctronic) = 787 10 1 1 ---- TOTAL ENERGY FOR 787 -TH ITER= -47.645368637406 edel = 0.309598D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.374354079540 HA= 233.467917096385 XC= -21.824065761223 LO= -559.437218533127 NL= 17.220777756035 EW= 231.552866724983 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1455, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 787) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06400 24.52 6 1 2 17 decide_correction_vector 0.05600 21.46 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.09 54 3 4 15 m_ES_Vnonlocal_W 0.03700 14.18 8 4 5 20 prepare_Hloc_phi 0.03700 14.18 6 5 6 8 m_XC_cal_potential 0.02400 9.20 2 6 7 11 betar_dot_Psi 0.02200 8.43 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.75 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.60 6 9 10 22 m_CD_softpart 0.00700 2.68 1 10 Total cputime of ( 787 )-th iteration 0.26100 / 164.274 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 788 10 1 2 ---- TOTAL ENERGY FOR 788 -TH ITER= -75.995458310460 edel = -0.283501D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.799611977919 HA= 325.841961495642 XC= -24.244102138127 LO= -662.671229201187 NL= 20.725432830308 EW= 231.552866724983 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 181, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 788) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.07300 26.55 6 1 2 17 decide_correction_vector 0.06000 21.82 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 15.27 54 3 4 20 prepare_Hloc_phi 0.03900 14.18 6 4 5 15 m_ES_Vnonlocal_W 0.03700 13.45 8 5 6 8 m_XC_cal_potential 0.02400 8.73 2 6 7 11 betar_dot_Psi 0.02200 8.00 10 7 8 19 m_ES_orthogonal_phi_to_WFs 0.01600 5.82 6 8 9 16 evolve_WFs_in_subspace 0.01500 5.45 2 9 10 22 m_CD_softpart 0.00700 2.55 1 10 Total cputime of ( 788 )-th iteration 0.27500 / 164.549 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 789 10 1 3 ---- TOTAL ENERGY FOR 789 -TH ITER= -77.776921617004 edel = -0.178146D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.714192719403 HA= 323.709964569663 XC= -24.403058335490 LO= -660.065636673829 NL= 19.714749378265 EW= 231.552866724983 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 789) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06400 24.62 6 1 2 17 decide_correction_vector 0.05600 21.54 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.15 54 3 4 20 prepare_Hloc_phi 0.03800 14.62 6 4 5 15 m_ES_Vnonlocal_W 0.03500 13.46 8 5 6 11 betar_dot_Psi 0.02400 9.23 10 6 7 8 m_XC_cal_potential 0.02200 8.46 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.77 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.62 6 9 10 22 m_CD_softpart 0.00800 3.08 1 10 Total cputime of ( 789 )-th iteration 0.26000 / 164.810 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 790 10 1 4 ---- TOTAL ENERGY FOR 790 -TH ITER= -78.189221162485 edel = -0.412300D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.251488921200 HA= 321.347639894758 XC= -24.291646896578 LO= -656.996840411106 NL= 18.947270604257 EW= 231.552866724983 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 791 10 1 5 ---- TOTAL ENERGY FOR 791 -TH ITER= -78.438005388154 edel = -0.248784D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.343453800775 HA= 317.276488133902 XC= -23.967692691514 LO= -651.297342246666 NL= 17.654220890365 EW= 231.552866724983 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 792 10 1 6 ---- TOTAL ENERGY FOR 792 -TH ITER= -78.468465593930 edel = -0.304602D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.362432743714 HA= 316.576618266917 XC= -23.971911080476 LO= -650.619260408651 NL= 17.630788159582 EW= 231.552866724983 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 793 10 1 7 ---- TOTAL ENERGY FOR 793 -TH ITER= -78.517871715650 edel = -0.494061D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.312889677695 HA= 314.682337352001 XC= -23.954125282635 LO= -648.598871987118 NL= 17.487031799424 EW= 231.552866724983 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 794 10 1 8 ---- TOTAL ENERGY FOR 794 -TH ITER= -78.532762891674 edel = -0.148912D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.277602946043 HA= 313.999444366010 XC= -23.941027558690 LO= -647.875495333394 NL= 17.453845963374 EW= 231.552866724983 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 69, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 795 10 1 9 ---- TOTAL ENERGY FOR 795 -TH ITER= -78.576459263251 edel = -0.436964D-01 : SOLVER = SUBMAT + RMM3 KI= 30.195460565322 HA= 311.208811669235 XC= -23.909594736615 LO= -645.058774136589 NL= 17.434770650412 EW= 231.552866724983 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1001, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 795) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 20.50 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03000 18.63 36 2 3 8 m_XC_cal_potential 0.02400 14.91 2 3 4 11 betar_dot_Psi 0.02300 14.29 10 4 5 10 modified_gram_schmidt 0.01500 9.32 2 5 6 16 evolve_WFs_in_subspace 0.01500 9.32 2 6 7 22 m_CD_softpart 0.00700 4.35 1 7 8 12 energy_eigen_values 0.00600 3.73 2 8 9 25 m_CD_mix_pulay 0.00100 0.62 1 9 Total cputime of ( 795 )-th iteration 0.16100 / 166.275 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 796 10 1 10 ---- TOTAL ENERGY FOR 796 -TH ITER= -78.589093300735 edel = -0.126340D-01 : SOLVER = SUBMAT + RMM3 KI= 30.156033620786 HA= 309.867421119889 XC= -23.895239602084 LO= -643.689658904489 NL= 17.419483740179 EW= 231.552866724983 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 286, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 797 10 1 11 ---- TOTAL ENERGY FOR 797 -TH ITER= -78.590616363082 edel = -0.152306D-02 : SOLVER = SUBMAT + RMM3 KI= 30.157922245394 HA= 309.978316465617 XC= -23.895461226914 LO= -643.802821617601 NL= 17.418561045437 EW= 231.552866724983 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2850, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 798 10 1 12 ---- TOTAL ENERGY FOR 798 -TH ITER= -78.594366856044 edel = -0.375049D-02 : SOLVER = SUBMAT + RMM3 KI= 30.151184043589 HA= 309.122388573218 XC= -23.892111303312 LO= -642.947224272465 NL= 17.418529377942 EW= 231.552866724983 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4169, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 799 10 1 13 ---- TOTAL ENERGY FOR 799 -TH ITER= -78.602442918033 edel = -0.807606D-02 : SOLVER = SUBMAT + RMM3 KI= 30.115764968785 HA= 307.811823952661 XC= -23.878014352581 LO= -641.613643439350 NL= 17.408759227468 EW= 231.552866724983 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4665, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 800 10 1 14 ---- TOTAL ENERGY FOR 800 -TH ITER= -78.604053589778 edel = -0.161067D-02 : SOLVER = SUBMAT + RMM3 KI= 30.079412931408 HA= 306.899089581829 XC= -23.863180457673 LO= -640.659248703270 NL= 17.387006332945 EW= 231.552866724983 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3716, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 801 10 1 15 ---- TOTAL ENERGY FOR 801 -TH ITER= -78.604654232970 edel = -0.600643D-03 : SOLVER = SUBMAT + RMM3 KI= 30.069319540115 HA= 306.843999856963 XC= -23.859829682810 LO= -640.591833513316 NL= 17.380822841095 EW= 231.552866724983 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3020, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 802 10 1 16 ---- TOTAL ENERGY FOR 802 -TH ITER= -78.604670287147 edel = -0.160542D-04 : SOLVER = SUBMAT + RMM3 KI= 30.065436087116 HA= 306.976963950785 XC= -23.858710123744 LO= -640.721472300455 NL= 17.380245374167 EW= 231.552866724983 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 803 10 1 17 ---- TOTAL ENERGY FOR 803 -TH ITER= -78.604700330225 edel = -0.300431D-04 : SOLVER = SUBMAT + RMM3 KI= 30.065181543275 HA= 307.109016447253 XC= -23.859090155537 LO= -640.852072058491 NL= 17.379397168291 EW= 231.552866724983 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 804 10 1 18 ---- TOTAL ENERGY FOR 804 -TH ITER= -78.604711723203 edel = -0.113930D-04 : SOLVER = SUBMAT + RMM3 KI= 30.063919927591 HA= 307.087112178373 XC= -23.858598062848 LO= -640.828209578600 NL= 17.378197087298 EW= 231.552866724983 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 805 10 1 19 ---- TOTAL ENERGY FOR 805 -TH ITER= -78.604824896611 edel = -0.113173D-03 : SOLVER = SUBMAT + RMM3 KI= 30.060294787917 HA= 306.912605465294 XC= -23.856956775370 LO= -640.651508169071 NL= 17.377873069636 EW= 231.552866724983 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 806 10 1 20 ---- TOTAL ENERGY FOR 806 -TH ITER= -78.604837359661 edel = -0.124631D-04 : SOLVER = SUBMAT + RMM3 KI= 30.057469676746 HA= 306.793837048655 XC= -23.855777692104 LO= -640.529535998567 NL= 17.376302880626 EW= 231.552866724983 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 807 10 1 21 ---- TOTAL ENERGY FOR 807 -TH ITER= -78.604841774158 edel = -0.441450D-05 : SOLVER = SUBMAT + RMM3 KI= 30.058542153604 HA= 306.800934788005 XC= -23.856224896892 LO= -640.538085681664 NL= 17.377125137805 EW= 231.552866724983 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 808 10 1 22 ---- TOTAL ENERGY FOR 808 -TH ITER= -78.604842237113 edel = -0.462955D-06 : SOLVER = SUBMAT + RMM3 KI= 30.058392413268 HA= 306.790803507415 XC= -23.856137583249 LO= -640.527736802815 NL= 17.376969503284 EW= 231.552866724983 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 809 10 1 23 ---- TOTAL ENERGY FOR 809 -TH ITER= -78.604843367813 edel = -0.113070D-05 : SOLVER = SUBMAT + RMM3 KI= 30.058616732709 HA= 306.799710441761 XC= -23.856231323985 LO= -640.536917184572 NL= 17.377111241291 EW= 231.552866724983 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 810 10 1 24 ---- TOTAL ENERGY FOR 810 -TH ITER= -78.604844057910 edel = -0.690097D-06 : SOLVER = SUBMAT + RMM3 KI= 30.058713323332 HA= 306.807780615708 XC= -23.856265143667 LO= -640.545100638082 NL= 17.377161059815 EW= 231.552866724983 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 811 10 1 25 ---- TOTAL ENERGY FOR 811 -TH ITER= -78.604844473930 edel = -0.416020D-06 : SOLVER = SUBMAT + RMM3 KI= 30.058886573664 HA= 306.820899650074 XC= -23.856331412375 LO= -640.558380343670 NL= 17.377214333393 EW= 231.552866724983 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 812 10 1 26 ---- TOTAL ENERGY FOR 812 -TH ITER= -78.604844543802 edel = -0.698727D-07 : SOLVER = SUBMAT + RMM3 KI= 30.058740883494 HA= 306.822617177846 XC= -23.856271721669 LO= -640.559904793700 NL= 17.377107185244 EW= 231.552866724983 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 813 10 1 27 ---- TOTAL ENERGY FOR 813 -TH ITER= -78.604844566512 edel = -0.227092D-07 : SOLVER = SUBMAT + RMM3 KI= 30.058719126192 HA= 306.823426454773 XC= -23.856264641149 LO= -640.560677975437 NL= 17.377085744125 EW= 231.552866724983 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 814 10 1 28 ---- TOTAL ENERGY FOR 814 -TH ITER= -78.604844604893 edel = -0.383809D-07 : SOLVER = SUBMAT + RMM3 KI= 30.058713854548 HA= 306.821235510140 XC= -23.856262280898 LO= -640.558485554374 NL= 17.377087140709 EW= 231.552866724983 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 815 10 1 29 ---- TOTAL ENERGY FOR 815 -TH ITER= -78.604844612460 edel = -0.756702D-08 : SOLVER = SUBMAT + RMM3 KI= 30.058728474831 HA= 306.821956728749 XC= -23.856267861740 LO= -640.559228025454 NL= 17.377099346171 EW= 231.552866724983 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 815) >> no id subroutine name time(sec) r(%) count no(2) 1 8 m_XC_cal_potential 0.03400 19.77 2 1 2 15 m_ES_Vnonlocal_W 0.03300 19.19 8 2 3 11 betar_dot_Psi 0.02500 14.53 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02400 13.95 36 4 5 16 evolve_WFs_in_subspace 0.01500 8.72 2 5 6 10 modified_gram_schmidt 0.01300 7.56 2 6 7 22 m_CD_softpart 0.00700 4.07 1 7 8 12 energy_eigen_values 0.00400 2.33 2 8 9 25 m_CD_mix_pulay 0.00200 1.16 1 9 10 23 m_CD_hardpart 0.00100 0.58 1 10 Total cputime of ( 815 )-th iteration 0.17200 / 169.505 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 816 10 1 30 ---- TOTAL ENERGY FOR 816 -TH ITER= -78.604844622098 edel = -0.963868D-08 : SOLVER = SUBMAT + RMM3 KI= 30.058728100447 HA= 306.820687608896 XC= -23.856267135758 LO= -640.557968854048 NL= 17.377108933381 EW= 231.552866724983 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 816) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 20.12 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02600 15.85 36 2 3 11 betar_dot_Psi 0.02600 15.85 10 3 4 8 m_XC_cal_potential 0.02300 14.02 2 4 5 16 evolve_WFs_in_subspace 0.01800 10.98 2 5 6 10 modified_gram_schmidt 0.01300 7.93 2 6 7 22 m_CD_softpart 0.00700 4.27 1 7 8 12 energy_eigen_values 0.00400 2.44 2 8 9 23 m_CD_hardpart 0.00100 0.61 1 9 10 25 m_CD_mix_pulay 0.00100 0.61 1 10 Total cputime of ( 816 )-th iteration 0.16400 / 169.669 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 817 10 1 31 ---- TOTAL ENERGY FOR 817 -TH ITER= -78.604844624884 edel = -0.278546D-08 : SOLVER = SUBMAT + RMM3 KI= 30.058717195972 HA= 306.819886730943 XC= -23.856262588505 LO= -640.557156472115 NL= 17.377103783838 EW= 231.552866724983 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 818 10 1 32 ---- TOTAL ENERGY FOR 818 -TH ITER= -78.604844626705 edel = -0.182082D-08 : SOLVER = SUBMAT + RMM3 KI= 30.058714563036 HA= 306.820337834366 XC= -23.856261535796 LO= -640.557601363954 NL= 17.377099150660 EW= 231.552866724983 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1821D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.953136756393D-03 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 818 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 8 7.127099 5.385000 3.609093 0.000201 0.000000 0.000932 0.000953 !forc 2 18 7.001884 1.795000 43.254404 -0.000201 0.000000 -0.000932 0.000953 !forc 3 11 9.825328 1.795000 34.782967 0.000508 0.000000 -0.000792 0.000941 !forc 4 1 4.303655 5.385000 12.080529 -0.000508 0.000000 0.000792 0.000941 !forc 5 13 10.311297 5.385000 37.531691 -0.000100 0.000000 -0.000774 0.000781 !forc 6 3 3.817686 1.795000 9.331806 0.000100 0.000000 0.000774 0.000781 !forc 7 14 3.654525 5.385000 37.723334 -0.000098 0.000000 -0.000670 0.000678 !forc 8 4 10.474459 1.795000 9.140163 0.000098 0.000000 0.000670 0.000678 !forc 9 17 -0.103824 1.795000 42.679557 -0.000201 0.000000 -0.000631 0.000662 !forc 10 7 0.007252 5.385000 4.213602 0.000201 0.000000 0.000631 0.000662 STRESS TENSOR KI 0.0041572550 0.0000000000 0.0000077751 0.0000000000 0.0041767750 -0.0000000000 0.0000077751 -0.0000000000 0.0042175699 STRESS TENSOR G1 -0.0004120294 -0.0000000000 -0.0000044334 -0.0000000000 -0.0004105139 0.0000000000 -0.0000044334 0.0000000000 -0.0004213517 STRESS TENSOR G2 0.0002920574 -0.0000000000 0.0000029398 0.0000000000 0.0002920693 -0.0000000000 0.0000029398 -0.0000000000 0.0002976351 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014060091 0.0000000000 0.0000000000 0.0000000000 -0.0014060091 0.0000000000 0.0000000000 0.0000000000 -0.0014060091 STRESS TENSOR XC -0.0015259811 -0.0000000000 -0.0000014936 -0.0000000000 -0.0015244537 0.0000000000 -0.0000014936 0.0000000000 -0.0015297256 STRESS TENSOR LO -0.1293849622 -0.0000000000 0.0012249251 -0.0000000000 -0.1312772008 0.0000000000 0.0012249251 0.0000000000 0.1250535810 STRESS TENSOR HA 0.0625726804 0.0000000000 -0.0004316344 0.0000000000 0.0633670761 -0.0000000000 -0.0004316344 -0.0000000000 -0.0618803933 STRESS TENSOR NL 0.0050877493 0.0000000000 -0.0000516744 0.0000000000 0.0050902562 -0.0000000000 -0.0000516744 -0.0000000000 0.0050606063 STRESS TENSOR EW 0.0590975319 0.0000000000 -0.0007487640 0.0000000000 0.0601742010 0.0000000000 -0.0007487640 0.0000000000 -0.0709270352 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000042734 -0.0000000000 -0.0000008663 0.0000000000 0.0000066537 0.0000000000 -0.0000008663 0.0000000000 -0.0000053970 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000042734 -0.0000000000 -0.0000008663 0.0000000000 0.0000066537 0.0000000000 -0.0000008663 0.0000000000 -0.0000053970 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.30365492 5.38500016 12.08052937 0.3042800 0.7500000 0.2578106 !ion 2 8.41451912 5.38500016 10.65324170 0.5930520 0.7500000 0.2275563 !ion 3 3.81768650 1.79500005 9.33180573 0.2697203 0.2500000 0.1991720 !ion 4 10.47445866 1.79500005 9.14016251 0.7376392 0.2500000 0.1953812 !ion 5 0.07879915 1.79500005 6.87250484 0.0065342 0.2500000 0.1465608 !ion 6 6.98618520 1.79500005 6.19919019 0.4920006 0.2500000 0.1325094 !ion 7 0.00725172 5.38500016 4.21360243 0.0011198 0.7500000 0.0898561 !ion 8 7.12709915 5.38500016 3.60909281 0.5015314 0.7500000 0.0772814 !ion 9 3.37015030 5.38500016 1.29474526 0.2370966 0.7500000 0.0277605 !ion 10 10.87282525 5.38500016 1.28386901 0.7645056 0.7500000 0.0278622 !ion 11 9.82532845 1.79500005 34.78296738 0.6957200 0.2500000 0.7421894 !ion 12 5.71446425 1.79500005 36.21025505 0.4069480 0.2500000 0.7724437 !ion 13 10.31129687 5.38500016 37.53169102 0.7302797 0.7500000 0.8008280 !ion 14 3.65452470 5.38500016 37.72333424 0.2623608 0.7500000 0.8046188 !ion 15 -0.17537100 5.38500016 40.02065470 -0.0065342 0.7500000 0.8534392 !ion 16 7.14279816 5.38500016 40.66430656 0.5079994 0.7500000 0.8674906 !ion 17 -0.10382358 1.79500005 42.67955710 -0.0011198 0.2500000 0.9101439 !ion 18 7.00188422 1.79500005 43.25440394 0.4984686 0.2500000 0.9227186 !ion 19 10.75883306 1.79500005 45.56875149 0.7629034 0.2500000 0.9722395 !ion 20 3.25615812 1.79500005 45.57962774 0.2354944 0.2500000 0.9721378 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05121537 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.001938 0.012263 0.019215 0.066848 0.078117 0.094459 ik = 2 0.025530 0.038098 0.044822 0.094931 0.096423 0.126302 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.03200 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 36 3 4 11 betar_dot_Psi 0.02200 10 4 5 26 m_Force_term_drv_of_flmt 0.01700 1 5 6 16 evolve_WFs_in_subspace 0.01500 2 6 7 10 modified_gram_schmidt 0.01400 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00600 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 30 m_CD_wd_chgq 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.304280 0.750000 0.257811 4.3037 5.3850 12.0805 1 1 1 !** 2 0.593052 0.750000 0.227556 8.4145 5.3850 10.6532 1 1 1 !** 3 0.269720 0.250000 0.199172 3.8177 1.7950 9.3318 1 1 1 !** 4 0.737639 0.250000 0.195381 10.4745 1.7950 9.1402 1 1 1 !** 5 0.006534 0.250000 0.146561 0.0788 1.7950 6.8725 1 1 1 !** 6 0.492001 0.250000 0.132509 6.9862 1.7950 6.1992 1 1 1 !** 7 0.001120 0.750000 0.089856 0.0073 5.3850 4.2136 1 1 1 !** 8 0.501531 0.750000 0.077281 7.1271 5.3850 3.6091 1 1 1 !** 9 0.237097 0.750000 0.027761 3.3702 5.3850 1.2947 1 1 1 !** 10 0.764506 0.750000 0.027862 10.8728 5.3850 1.2839 1 1 1 !** 11 0.695720 0.250000 0.742189 9.8253 1.7950 34.7830 1 1 1 !** 12 0.406948 0.250000 0.772444 5.7145 1.7950 36.2103 1 1 1 !** 13 0.730280 0.750000 0.800828 10.3113 5.3850 37.5317 1 1 1 !** 14 0.262361 0.750000 0.804619 3.6545 5.3850 37.7233 1 1 1 !** 15 -0.006534 0.750000 0.853439 -0.1754 5.3850 40.0207 1 1 1 !** 16 0.507999 0.750000 0.867491 7.1428 5.3850 40.6643 1 1 1 !** 17 -0.001120 0.250000 0.910144 -0.1038 1.7950 42.6796 1 1 1 !** 18 0.498469 0.250000 0.922719 7.0019 1.7950 43.2544 1 1 1 !** 19 0.762903 0.250000 0.972239 10.7588 1.7950 45.5688 1 1 1 !** 20 0.235494 0.250000 0.972138 3.2562 1.7950 45.5796 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2255552225 0.0000000000 -0.0296627832 b_vector 0.0000000000 7.1800002067 -0.0000000000 c_vector -0.0965718573 -0.0000000000 46.8931595334 -- stress tensor obtained from iteration_unit_cell 10 -- 0.0000042734 -0.0000000000 -0.0000008663 0.0000000000 0.0000066537 0.0000000000 -0.0000008663 0.0000000000 -0.0000053970 -- current cps and pos -- 4.3036549158 5.3850001550 12.0805293671 0.3042800158 0.7500000000 0.2578106334 8.4145191186 5.3850001550 10.6532417038 0.5930520475 0.7500000000 0.2275562872 3.8176864974 1.7950000517 9.3318057257 0.2697202922 0.2500000000 0.1991720429 10.4744586629 1.7950000517 9.1401625116 0.7376391871 0.2500000000 0.1953812248 0.0787991460 1.7950000517 6.8725048367 0.0065342120 0.2500000000 0.1465607933 6.9861852038 1.7950000517 6.1991901902 0.4920006125 0.2500000000 0.1325093971 0.0072517221 5.3850001550 4.2136024350 0.0011197659 0.7500000000 0.0898560833 7.1270991462 5.3850001550 3.6090928118 0.5015313810 0.7500000000 0.0772814130 3.3701503037 5.3850001550 1.2947452569 0.2370966289 0.7500000000 0.0277605138 10.8728252491 5.3850001550 1.2838690067 0.7645055524 0.7500000000 0.0278621953 9.8253284494 1.7950000517 34.7829673832 0.6957199842 0.2500000000 0.7421893666 5.7144642466 1.7950000517 36.2102550464 0.4069479525 0.2500000000 0.7724437128 10.3112968679 5.3850001550 37.5316910246 0.7302797078 0.7500000000 0.8008279571 3.6545247023 5.3850001550 37.7233342387 0.2623608129 0.7500000000 0.8046187752 -0.1753710033 5.3850001550 40.0206546968 -0.0065342120 0.7500000000 0.8534392067 7.1427981615 5.3850001550 40.6643065601 0.5079993875 0.7500000000 0.8674906029 -0.1038235794 1.7950000517 42.6795570985 -0.0011197659 0.2500000000 0.9101439167 7.0018842191 1.7950000517 43.2544039385 0.4984686190 0.2500000000 0.9227185870 10.7588330615 1.7950000517 45.5687514934 0.7629033711 0.2500000000 0.9722394862 3.2561581161 1.7950000517 45.5796277435 0.2354944476 0.2500000000 0.9721378047 -- max. stress : 0.0000066537 -- -- force acting on the unit cell -- a_vector 0.0000608178 0.0000000000 -0.0000121636 b_vector 0.0000000000 0.0000477738 0.0000000000 c_vector -0.0000410365 -0.0000000000 -0.0002529983 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0091947232 0.0000000000 -0.0009860755 b_vector 0.0000000000 -0.0023829490 0.0000000000 c_vector -0.0032127545 -0.0000000000 -0.0117707228 max: 0.0117707228 -- new lattice -- a_vector 14.2163604993 0.0000000000 -0.0306488587 b_vector 0.0000000000 7.1776172577 -0.0000000000 c_vector -0.0997846118 -0.0000000000 46.8813888107 -- new cps and pos -- 4.3000288631 5.3832129433 12.0771947065 0.3042800158 0.7500000000 0.2578106334 8.4083350867 5.3832129433 10.6499784078 0.5930520475 0.7500000000 0.2275562872 3.8145666031 1.7944043144 9.3291953622 0.2697202922 0.2500000000 0.1991720429 10.4670485629 1.7944043144 9.1371353654 0.7376391871 0.2500000000 0.1953812248 0.0782682018 1.7944043144 6.8707732670 0.0065342120 0.2500000000 0.1465607933 6.9812356742 1.7944043144 6.1971453090 0.4920006125 0.2500000000 0.1325093971 0.0069527407 5.3832129433 4.2125436598 0.0011197659 0.7500000000 0.0898560833 7.1222394177 5.3832129433 3.6076886059 0.5015313810 0.7500000000 0.0772814130 3.3678810781 5.3832129433 1.2941847004 0.2370966289 0.7500000000 0.0277605138 10.8657063178 5.3832129433 1.2827871883 0.7645055524 0.7500000000 0.0278621953 9.8165470245 1.7944043144 34.7735452455 0.6957199842 0.2500000000 0.7421893666 5.7082408008 1.7944043144 36.2007615442 0.4069479525 0.2500000000 0.7724437128 10.3020092845 5.3832129433 37.5215445898 0.7302797078 0.7500000000 0.8008279571 3.6495273247 5.3832129433 37.7136045865 0.2623608129 0.7500000000 0.8046187752 -0.1780528136 5.3832129433 40.0106155437 -0.0065342120 0.7500000000 0.8534392067 7.1353402134 5.3832129433 40.6535946430 0.5079993875 0.7500000000 0.8674906029 -0.1067373524 1.7944043144 42.6688451509 -0.0011197659 0.2500000000 0.9101439167 6.9943364698 1.7944043144 43.2430513461 0.4984686190 0.2500000000 0.9227185870 10.7486948095 1.7944043144 45.5565552516 0.7629033711 0.2500000000 0.9722394862 3.2508695698 1.7944043144 45.5679527636 0.2354944476 0.2500000000 0.9721378047 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4420 -0.0000 0.0003 14.2164 0.0000 -0.0998 0.0000 0.8754 0.0000 0.0000 7.1776 -0.0000 0.0009 0.0000 0.1340 -0.0306 -0.0000 46.8814 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.21639 a2= 7.17762 a3= 46.88150 a.u. a = 90.00000 b = 90.24547 g = 90.00000 deg. axis angle 18.67634 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4420 -0.0000 0.0003 14.2164 0.0000 -0.0998 0.0000 0.8754 0.0000 0.0000 7.1776 -0.0000 0.0009 0.0000 0.1340 -0.0306 -0.0000 46.8814 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.300028863 5.383212943 12.077194706 0.000000000 2 8.408335087 5.383212943 10.649978408 0.000000000 3 3.814566603 1.794404314 9.329195362 0.000000000 4 10.467048563 1.794404314 9.137135365 0.000000000 5 0.078268202 1.794404314 6.870773267 0.000000000 6 6.981235674 1.794404314 6.197145309 0.000000000 7 0.006952741 5.383212943 4.212543660 0.000000000 8 7.122239418 5.383212943 3.607688606 0.000000000 9 3.367881078 5.383212943 1.294184700 0.000000000 10 10.865706318 5.383212943 1.282787188 0.000000000 11 9.816547025 1.794404314 34.773545245 0.000000000 12 5.708240801 1.794404314 36.200761544 0.000000000 13 10.302009285 5.383212943 37.521544590 0.000000000 14 3.649527325 5.383212943 37.713604587 0.000000000 15 -0.178052814 5.383212943 40.010615544 0.000000000 16 7.135340213 5.383212943 40.653594643 0.000000000 17 -0.106737352 1.794404314 42.668845151 0.000000000 18 6.994336470 1.794404314 43.243051346 0.000000000 19 10.748694809 1.794404314 45.556555252 0.000000000 20 3.250869570 1.794404314 45.567952764 0.000000000 === Symmetrized internal coordinates === 1 0.304280016 0.750000000 0.257810633 2 0.593052048 0.750000000 0.227556287 3 0.269720292 0.250000000 0.199172043 4 0.737639187 0.250000000 0.195381225 5 0.006534212 0.250000000 0.146560793 6 0.492000612 0.250000000 0.132509397 7 0.001119766 0.750000000 0.089856083 8 0.501531381 0.750000000 0.077281413 9 0.237096629 0.750000000 0.027760514 10 0.764505552 0.750000000 0.027862195 11 0.695719984 0.250000000 0.742189367 12 0.406947952 0.250000000 0.772443713 13 0.730279708 0.750000000 0.800827957 14 0.262360813 0.750000000 0.804618775 15 -0.006534212 0.750000000 0.853439207 16 0.507999388 0.750000000 0.867490603 17 -0.001119766 0.250000000 0.910143917 18 0.498468619 0.250000000 0.922718587 19 0.762903371 0.250000000 0.972239486 20 0.235494448 0.250000000 0.972137805 === Lattice parameters === a ,b ,c = 14.21639354 7.17761726 46.88149500 Bohr alpha,beta,gamma = 90.00000000 90.24547392 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 3.5888 0.0000 1.0000 0.0000 0.5000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 3.5888 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 60 KNXP,KNYP,KNZP = 19 10 60 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 60 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5197 41295 41295 !pwBS kgp_reduced = 41295 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 41295 !kgp = 41295 !kgp_reduced = 41295 !|| ista_kngp, iend_kngp = 1, 2065, mp_kngp = 2065, kngp = 41295 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 632 n_rGpv = 19 10 60 mmdim = 38 20 120 !pwBS: g_list size = 38 20 120 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 51456512 54617472 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 53494400 64065600 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1103 -0.3283 0.0668 -0.2500 -0.3750 0.5000 0.5000 2 -0.1103 -0.1094 0.0668 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5190 5190 6413 !# JJT(=sum(iba)) = 10336 MEAN GRV = 3.99985810 !# pwbs kg_gamma = 0 ! iba( 1) = 5146, nbase( 5146, 1) = 6413 ! iba( 2) = 5190, nbase( 5190, 2) = 5867 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2065, mp_kgpm = 2065, kgpm = 41295 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5146 <> !|| ik = 2 iba( 2) = 5190 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.001995917465 !PP TOTAL ENERGY CORRECTION FROM PS = -0.1995917465D-02 alf = 2.166667 aamin = 13.000000 ! kg = 41295 newldg = 13735 Ewald sum = 0.231745830424D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 14 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.88400 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 13 m_ES_WF_in_Rspace(1) 0.03400 42 3 4 15 m_ES_Vnonlocal_W 0.03200 8 4 5 11 betar_dot_Psi 0.02600 12 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 10 modified_gram_schmidt 0.01700 4 7 8 26 m_Force_term_drv_of_flmt 0.01700 1 8 9 16 evolve_WFs_in_subspace 0.01500 2 9 10 12 energy_eigen_values 0.01200 4 10 11 4 m_PP_local_part 0.01100 1 11 12 22 m_CD_softpart 0.00700 1 12 13 25 m_CD_mix_pulay 0.00100 1 13 14 30 m_CD_wd_chgq 0.00100 1 14 <> ---- iteration(total, unitcell, ionic, elelctronic) = 819 11 1 1 ---- TOTAL ENERGY FOR 819 -TH ITER= -47.632199974675 edel = 0.309726D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.112944031323 HA= 230.808866673978 XC= -21.861855006998 LO= -557.062763874260 NL= 17.624777777479 EW= 231.745830423804 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 893, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 819) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06200 23.85 6 1 2 17 decide_correction_vector 0.05700 21.92 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04100 15.77 54 3 4 20 prepare_Hloc_phi 0.03800 14.62 6 4 5 15 m_ES_Vnonlocal_W 0.03500 13.46 8 5 6 11 betar_dot_Psi 0.02600 10.00 10 6 7 8 m_XC_cal_potential 0.02400 9.23 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.77 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.62 6 9 10 22 m_CD_softpart 0.00700 2.69 1 10 Total cputime of ( 819 )-th iteration 0.26000 / 171.345 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 820 11 1 2 ---- TOTAL ENERGY FOR 820 -TH ITER= -76.054670027639 edel = -0.284225D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.832358808300 HA= 322.701667607370 XC= -24.248846001985 LO= -659.950981800075 NL= 20.865300934947 EW= 231.745830423804 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 50, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 821 11 1 3 ---- TOTAL ENERGY FOR 821 -TH ITER= -77.756702204872 edel = -0.170203D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.699187135321 HA= 324.149574207848 XC= -24.389299152164 LO= -660.693365758104 NL= 19.731370938423 EW= 231.745830423804 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 822 11 1 4 ---- TOTAL ENERGY FOR 822 -TH ITER= -78.153673509626 edel = -0.396971D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.250430282190 HA= 322.528461735500 XC= -24.289117771958 LO= -658.334378570764 NL= 18.945100391602 EW= 231.745830423804 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 823 11 1 5 ---- TOTAL ENERGY FOR 823 -TH ITER= -78.427437132077 edel = -0.273764D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.342288445408 HA= 317.785261227212 XC= -23.967850177189 LO= -651.967891520722 NL= 17.634924469411 EW= 231.745830423804 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 824 11 1 6 ---- TOTAL ENERGY FOR 824 -TH ITER= -78.461115198332 edel = -0.336781D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.403968505379 HA= 317.086719723826 XC= -23.987365652100 LO= -651.369663684448 NL= 17.659395485208 EW= 231.745830423804 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 824) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06800 25.37 6 1 2 17 decide_correction_vector 0.05700 21.27 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 16.04 54 3 4 20 prepare_Hloc_phi 0.03900 14.55 6 4 5 15 m_ES_Vnonlocal_W 0.03700 13.81 8 5 6 8 m_XC_cal_potential 0.02400 8.96 2 6 7 11 betar_dot_Psi 0.02300 8.58 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.60 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.48 6 9 10 22 m_CD_softpart 0.00800 2.99 1 10 Total cputime of ( 824 )-th iteration 0.26800 / 172.652 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 825 11 1 7 ---- TOTAL ENERGY FOR 825 -TH ITER= -78.525926438872 edel = -0.648112D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.331574498904 HA= 314.517078903269 XC= -23.962204870205 LO= -648.666122252133 NL= 17.507916857489 EW= 231.745830423804 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 826 11 1 8 ---- TOTAL ENERGY FOR 826 -TH ITER= -78.546954262353 edel = -0.210278D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.276542711486 HA= 313.465960669793 XC= -23.941903924569 LO= -647.551776505803 NL= 17.458392362937 EW= 231.745830423804 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 510, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 827 11 1 9 ---- TOTAL ENERGY FOR 827 -TH ITER= -78.588664277870 edel = -0.417100D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.173088511777 HA= 310.194025309895 XC= -23.902527748547 LO= -644.224922361562 NL= 17.425841586764 EW= 231.745830423804 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1181, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 828 11 1 10 ---- TOTAL ENERGY FOR 828 -TH ITER= -78.593978934063 edel = -0.531466D-02 : SOLVER = SUBMAT + PKOSUGI KI= 30.160450825741 HA= 309.479599782012 XC= -23.897969391844 LO= -643.503666582770 NL= 17.421776008995 EW= 231.745830423804 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3515, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 829 11 1 11 ---- TOTAL ENERGY FOR 829 -TH ITER= -78.597392975611 edel = -0.341404D-02 : SOLVER = SUBMAT + RMM3 KI= 30.152803629552 HA= 309.108495175808 XC= -23.893542167721 LO= -643.125379252359 NL= 17.414399215306 EW= 231.745830423804 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3620, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 829) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03500 21.74 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02800 17.39 36 2 3 11 betar_dot_Psi 0.02400 14.91 10 3 4 8 m_XC_cal_potential 0.02300 14.29 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.32 2 5 6 10 modified_gram_schmidt 0.01300 8.07 2 6 7 22 m_CD_softpart 0.00700 4.35 1 7 8 12 energy_eigen_values 0.00400 2.48 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 829 )-th iteration 0.16100 / 173.854 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 830 11 1 12 ---- TOTAL ENERGY FOR 830 -TH ITER= -78.598931286027 edel = -0.153831D-02 : SOLVER = SUBMAT + RMM3 KI= 30.151225258226 HA= 308.824807357042 XC= -23.892856190759 LO= -642.845440199263 NL= 17.417502064925 EW= 231.745830423804 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3133, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 831 11 1 13 ---- TOTAL ENERGY FOR 831 -TH ITER= -78.600723794717 edel = -0.179251D-02 : SOLVER = SUBMAT + RMM3 KI= 30.125499533540 HA= 307.984655346393 XC= -23.881856445402 LO= -642.001692839676 NL= 17.426840186625 EW= 231.745830423804 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4461, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 832 11 1 14 ---- TOTAL ENERGY FOR 832 -TH ITER= -78.601934185879 edel = -0.121039D-02 : SOLVER = SUBMAT + RMM3 KI= 30.105064785802 HA= 307.532954200363 XC= -23.873497712039 LO= -641.523417666227 NL= 17.411131782418 EW= 231.745830423804 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3448, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 833 11 1 15 ---- TOTAL ENERGY FOR 833 -TH ITER= -78.603611129882 edel = -0.167694D-02 : SOLVER = SUBMAT + RMM3 KI= 30.103964457530 HA= 307.820833912248 XC= -23.873699401586 LO= -641.801888621086 NL= 17.401348099208 EW= 231.745830423804 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3602, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 834 11 1 16 ---- TOTAL ENERGY FOR 834 -TH ITER= -78.604258310375 edel = -0.647180D-03 : SOLVER = SUBMAT + RMM3 KI= 30.083314933846 HA= 307.322474004358 XC= -23.866113147183 LO= -641.268779101736 NL= 17.379014576537 EW= 231.745830423804 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 834) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03500 19.89 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02700 15.34 36 2 3 8 m_XC_cal_potential 0.02400 13.64 2 3 4 10 modified_gram_schmidt 0.02300 13.07 2 4 5 11 betar_dot_Psi 0.02300 13.07 10 5 6 16 evolve_WFs_in_subspace 0.01800 10.23 2 6 7 12 energy_eigen_values 0.00600 3.41 2 7 8 22 m_CD_softpart 0.00600 3.41 1 8 9 23 m_CD_hardpart 0.00100 0.57 1 9 10 25 m_CD_mix_pulay 0.00100 0.57 1 10 Total cputime of ( 834 )-th iteration 0.17600 / 174.674 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 835 11 1 17 ---- TOTAL ENERGY FOR 835 -TH ITER= -78.604621041395 edel = -0.362731D-03 : SOLVER = SUBMAT + RMM3 KI= 30.080165621711 HA= 307.218854294213 XC= -23.865435130313 LO= -641.164925143870 NL= 17.380888893061 EW= 231.745830423804 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 835) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03500 21.74 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02900 18.01 36 2 3 8 m_XC_cal_potential 0.02200 13.66 2 3 4 11 betar_dot_Psi 0.02200 13.66 10 4 5 16 evolve_WFs_in_subspace 0.01400 8.70 2 5 6 10 modified_gram_schmidt 0.01300 8.07 2 6 7 22 m_CD_softpart 0.00700 4.35 1 7 8 12 energy_eigen_values 0.00600 3.73 2 8 9 25 m_CD_mix_pulay 0.00100 0.62 1 9 Total cputime of ( 835 )-th iteration 0.16100 / 174.836 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 836 11 1 18 ---- TOTAL ENERGY FOR 836 -TH ITER= -78.604688295765 edel = -0.672544D-04 : SOLVER = SUBMAT + RMM3 KI= 30.073533021570 HA= 307.028348001623 XC= -23.862740886437 LO= -640.968074912911 NL= 17.378416056586 EW= 231.745830423804 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 837 11 1 19 ---- TOTAL ENERGY FOR 837 -TH ITER= -78.604700967098 edel = -0.126713D-04 : SOLVER = SUBMAT + RMM3 KI= 30.074627042141 HA= 307.022697974732 XC= -23.862927363760 LO= -640.966324362413 NL= 17.381395318399 EW= 231.745830423804 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 838 11 1 20 ---- TOTAL ENERGY FOR 838 -TH ITER= -78.604706574624 edel = -0.560753D-05 : SOLVER = SUBMAT + RMM3 KI= 30.073239672239 HA= 306.985368593311 XC= -23.862306443940 LO= -640.927802686902 NL= 17.380963866865 EW= 231.745830423804 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 839 11 1 21 ---- TOTAL ENERGY FOR 839 -TH ITER= -78.604710547276 edel = -0.397265D-05 : SOLVER = SUBMAT + RMM3 KI= 30.073721159612 HA= 307.003724619694 XC= -23.862530444563 LO= -640.946639663266 NL= 17.381183357443 EW= 231.745830423804 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 840 11 1 22 ---- TOTAL ENERGY FOR 840 -TH ITER= -78.604712502874 edel = -0.195560D-05 : SOLVER = SUBMAT + RMM3 KI= 30.073883338146 HA= 307.018598762165 XC= -23.862577976910 LO= -640.961708070495 NL= 17.381261020417 EW= 231.745830423804 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 841 11 1 23 ---- TOTAL ENERGY FOR 841 -TH ITER= -78.604713104666 edel = -0.601792D-06 : SOLVER = SUBMAT + RMM3 KI= 30.073797426824 HA= 307.021631712961 XC= -23.862541951052 LO= -640.964686883795 NL= 17.381256166592 EW= 231.745830423804 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 842 11 1 24 ---- TOTAL ENERGY FOR 842 -TH ITER= -78.604713338372 edel = -0.233706D-06 : SOLVER = SUBMAT + RMM3 KI= 30.073833543015 HA= 307.030074333452 XC= -23.862550542289 LO= -640.973161506858 NL= 17.381260410505 EW= 231.745830423804 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 843 11 1 25 ---- TOTAL ENERGY FOR 843 -TH ITER= -78.604713406897 edel = -0.685253D-07 : SOLVER = SUBMAT + RMM3 KI= 30.073840346806 HA= 307.032383139668 XC= -23.862554535559 LO= -640.975496437204 NL= 17.381283655589 EW= 231.745830423804 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 844 11 1 26 ---- TOTAL ENERGY FOR 844 -TH ITER= -78.604713497194 edel = -0.902976D-07 : SOLVER = SUBMAT + RMM3 KI= 30.073809815604 HA= 307.030454041972 XC= -23.862542430834 LO= -640.973562307147 NL= 17.381296959406 EW= 231.745830423804 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 845 11 1 27 ---- TOTAL ENERGY FOR 845 -TH ITER= -78.604713536883 edel = -0.396882D-07 : SOLVER = SUBMAT + RMM3 KI= 30.073736154603 HA= 307.028590554418 XC= -23.862511653192 LO= -640.971616942432 NL= 17.381257925917 EW= 231.745830423804 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 846 11 1 28 ---- TOTAL ENERGY FOR 846 -TH ITER= -78.604713554606 edel = -0.177234D-07 : SOLVER = SUBMAT + RMM3 KI= 30.073723974085 HA= 307.027916624230 XC= -23.862506234891 LO= -640.970927740280 NL= 17.381249398446 EW= 231.745830423804 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 847 11 1 29 ---- TOTAL ENERGY FOR 847 -TH ITER= -78.604713559012 edel = -0.440585D-08 : SOLVER = SUBMAT + RMM3 KI= 30.073747923120 HA= 307.028231403980 XC= -23.862515055416 LO= -640.971272153156 NL= 17.381263898657 EW= 231.745830423804 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 848 11 1 30 ---- TOTAL ENERGY FOR 848 -TH ITER= -78.604713572434 edel = -0.134218D-07 : SOLVER = SUBMAT + RMM3 KI= 30.073735502162 HA= 307.027357143018 XC= -23.862510015520 LO= -640.970389292412 NL= 17.381262666514 EW= 231.745830423804 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 849 11 1 31 ---- TOTAL ENERGY FOR 849 -TH ITER= -78.604713575769 edel = -0.333574D-08 : SOLVER = SUBMAT + RMM3 KI= 30.073730916032 HA= 307.027372383640 XC= -23.862507989623 LO= -640.970400494916 NL= 17.381261185294 EW= 231.745830423804 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 850 11 1 32 ---- TOTAL ENERGY FOR 850 -TH ITER= -78.604713577352 edel = -0.158235D-08 : SOLVER = SUBMAT + RMM3 KI= 30.073736196397 HA= 307.027574969418 XC= -23.862509597344 LO= -640.970606407931 NL= 17.381260838304 EW= 231.745830423804 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1582D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 850 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.300029 5.383213 12.077195 -0.000690 0.000000 0.000966 0.001187 !forc 2 11 9.816547 1.794404 34.773545 0.000690 0.000000 -0.000966 0.001187 !forc 3 8 7.122239 5.383213 3.607689 0.000234 0.000000 0.000989 0.001017 !forc 4 18 6.994336 1.794404 43.243051 -0.000234 0.000000 -0.000989 0.001017 !forc 5 13 10.302009 5.383213 37.521545 -0.000099 0.000000 -0.000857 0.000863 !forc 6 3 3.814567 1.794404 9.329195 0.000099 0.000000 0.000857 0.000863 !forc 7 14 3.649527 5.383213 37.713605 -0.000232 0.000000 -0.000735 0.000770 !forc 8 4 10.467049 1.794404 9.137135 0.000232 0.000000 0.000735 0.000770 !forc 9 17 -0.106737 1.794404 42.668845 -0.000238 0.000000 -0.000709 0.000748 !forc 10 7 0.006953 5.383213 4.212544 0.000238 0.000000 0.000709 0.000748 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 41295 newldg = 13735 Ewald sum = 0.231559333940D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 850) >> no id subroutine name time(sec) r(%) count no(2) 1 8 m_XC_cal_potential 0.03600 17.39 3 1 2 13 m_ES_WF_in_Rspace(1) 0.03400 16.43 42 2 3 15 m_ES_Vnonlocal_W 0.03200 15.46 8 3 4 11 betar_dot_Psi 0.02700 13.04 12 4 5 10 modified_gram_schmidt 0.01800 8.70 4 5 6 26 m_Force_term_drv_of_flmt 0.01600 7.73 1 6 7 16 evolve_WFs_in_subspace 0.01500 7.25 2 7 8 12 energy_eigen_values 0.01100 5.31 4 8 9 22 m_CD_softpart 0.00600 2.90 1 9 10 25 m_CD_mix_pulay 0.00100 0.48 1 10 Total cputime of ( 850 )-th iteration 0.20700 / 177.304 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 851 11 2 1 ---- TOTAL ENERGY FOR 851 -TH ITER= -78.604742387295 edel = -0.288099D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.069070734062 HA= 306.836888545199 XC= -23.860619819482 LO= -640.589226391870 NL= 17.379810605069 EW= 231.559333939726 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 851) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06200 23.85 6 1 2 17 decide_correction_vector 0.05600 21.54 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04000 15.38 54 3 4 20 prepare_Hloc_phi 0.04000 15.38 6 4 5 15 m_ES_Vnonlocal_W 0.03500 13.46 8 5 6 11 betar_dot_Psi 0.02400 9.23 10 6 7 8 m_XC_cal_potential 0.02400 9.23 2 7 8 16 evolve_WFs_in_subspace 0.01600 6.15 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01300 5.00 6 9 10 22 m_CD_softpart 0.00700 2.69 1 10 Total cputime of ( 851 )-th iteration 0.26000 / 177.564 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 852 11 2 2 ---- TOTAL ENERGY FOR 852 -TH ITER= -78.604742750897 edel = -0.363602D-06 : SOLVER = SUBMAT + PKOSUGI KI= 30.069098352382 HA= 306.831586551271 XC= -23.860629454730 LO= -640.584127284713 NL= 17.379995145167 EW= 231.559333939726 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 853 11 2 3 ---- TOTAL ENERGY FOR 853 -TH ITER= -78.604742967760 edel = -0.216863D-06 : SOLVER = SUBMAT + RMM3 KI= 30.069220214002 HA= 306.834069672311 XC= -23.860674689559 LO= -640.586771519546 NL= 17.380079415306 EW= 231.559333939726 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 8 Subroutines ( 853) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03200 20.00 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03100 19.38 36 2 3 8 m_XC_cal_potential 0.02400 15.00 2 3 4 11 betar_dot_Psi 0.02200 13.75 10 4 5 10 modified_gram_schmidt 0.01500 9.38 2 5 6 16 evolve_WFs_in_subspace 0.01500 9.38 2 6 7 22 m_CD_softpart 0.00700 4.38 1 7 8 12 energy_eigen_values 0.00600 3.75 2 8 Total cputime of ( 853 )-th iteration 0.16000 / 177.984 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 854 11 2 4 ---- TOTAL ENERGY FOR 854 -TH ITER= -78.604743078146 edel = -0.110386D-06 : SOLVER = SUBMAT + RMM3 KI= 30.069340642767 HA= 306.837126765587 XC= -23.860718691141 LO= -640.589958007583 NL= 17.380132272498 EW= 231.559333939726 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 8 Subroutines ( 854) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03400 19.54 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03200 18.39 36 2 3 10 modified_gram_schmidt 0.02700 15.52 2 3 4 11 betar_dot_Psi 0.02200 12.64 10 4 5 8 m_XC_cal_potential 0.02200 12.64 2 5 6 16 evolve_WFs_in_subspace 0.01600 9.20 2 6 7 22 m_CD_softpart 0.00700 4.02 1 7 8 12 energy_eigen_values 0.00600 3.45 2 8 Total cputime of ( 854 )-th iteration 0.17400 / 178.159 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 855 11 2 5 ---- TOTAL ENERGY FOR 855 -TH ITER= -78.604743134735 edel = -0.565890D-07 : SOLVER = SUBMAT + RMM3 KI= 30.069468346820 HA= 306.841526077653 XC= -23.860765101412 LO= -640.594521211753 NL= 17.380214814230 EW= 231.559333939726 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 855) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03500 21.74 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02600 16.15 36 2 3 11 betar_dot_Psi 0.02500 15.53 10 3 4 8 m_XC_cal_potential 0.02300 14.29 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.32 2 5 6 10 modified_gram_schmidt 0.01300 8.07 2 6 7 22 m_CD_softpart 0.00700 4.35 1 7 8 12 energy_eigen_values 0.00400 2.48 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 855 )-th iteration 0.16100 / 178.319 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 856 11 2 6 ---- TOTAL ENERGY FOR 856 -TH ITER= -78.604743139535 edel = -0.479957D-08 : SOLVER = SUBMAT + RMM3 KI= 30.069470371729 HA= 306.841818034572 XC= -23.860765305736 LO= -640.594810161855 NL= 17.380209982030 EW= 231.559333939726 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 857 11 2 7 ---- TOTAL ENERGY FOR 857 -TH ITER= -78.604743140966 edel = -0.143093D-08 : SOLVER = SUBMAT + RMM3 KI= 30.069474764946 HA= 306.842059310982 XC= -23.860766485428 LO= -640.595063211209 NL= 17.380218540016 EW= 231.559333939726 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1431D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.930555022988D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 857 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.297615 5.383213 12.080575 -0.000348 0.000000 0.000863 0.000931 !forc 2 11 9.818961 1.794404 34.770165 0.000348 0.000000 -0.000863 0.000931 !forc 3 2 8.409162 5.383213 10.651982 -0.000081 0.000000 0.000685 0.000690 !forc 4 12 5.707413 1.794404 36.198758 0.000081 0.000000 -0.000685 0.000690 !forc 5 4 10.467860 1.794404 9.139707 0.000097 0.000000 0.000627 0.000635 !forc 6 14 3.648716 5.383213 37.711033 -0.000097 0.000000 -0.000627 0.000635 !forc 7 13 10.301663 5.383213 37.518543 -0.000042 0.000000 -0.000571 0.000572 !forc 8 3 3.814913 1.794404 9.332197 0.000042 0.000000 0.000571 0.000572 !forc 9 5 0.077154 1.794404 6.871622 -0.000060 0.000000 0.000426 0.000430 !forc 10 15 -0.176939 5.383213 40.009766 0.000060 0.000000 -0.000426 0.000430 STRESS TENSOR KI 0.0041650202 0.0000000000 0.0000080738 0.0000000000 0.0041828230 0.0000000000 0.0000080738 0.0000000000 0.0042237014 STRESS TENSOR G1 -0.0004124726 -0.0000000000 -0.0000044622 -0.0000000000 -0.0004108897 -0.0000000000 -0.0000044622 -0.0000000000 -0.0004217373 STRESS TENSOR G2 0.0002924009 0.0000000000 0.0000029602 0.0000000000 0.0002923612 0.0000000000 0.0000029602 -0.0000000000 0.0002979340 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014080834 0.0000000000 -0.0000000000 0.0000000000 -0.0014080834 0.0000000000 -0.0000000000 0.0000000000 -0.0014080834 STRESS TENSOR XC -0.0015281551 -0.0000000000 -0.0000015020 0.0000000000 -0.0015266119 0.0000000000 -0.0000015020 0.0000000000 -0.0015318867 STRESS TENSOR LO -0.1295516137 -0.0000000000 0.0012480066 -0.0000000000 -0.1314556155 0.0000000000 0.0012480066 0.0000000000 0.1252239216 STRESS TENSOR HA 0.0626561431 0.0000000000 -0.0004414672 0.0000000000 0.0634506252 -0.0000000000 -0.0004414672 -0.0000000000 -0.0619646793 STRESS TENSOR NL 0.0050937883 0.0000000000 -0.0000521118 0.0000000000 0.0050987570 0.0000000000 -0.0000521118 0.0000000000 0.0050682199 STRESS TENSOR EW 0.0591702259 0.0000000000 -0.0007620923 0.0000000000 0.0602590246 -0.0000000000 -0.0007620923 -0.0000000000 -0.0710237079 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000054086 -0.0000000000 -0.0000010929 -0.0000000000 0.0000090024 -0.0000000000 -0.0000010929 -0.0000000000 -0.0000044310 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000054086 -0.0000000000 -0.0000010929 -0.0000000000 0.0000090024 -0.0000000000 -0.0000010929 -0.0000000000 -0.0000044310 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.29761452 5.38321294 12.08057541 0.3041107 0.7500000 0.2578826 !ion 2 8.40916248 5.38321294 10.65198204 0.5931105 0.7500000 0.2275991 !ion 3 3.81491320 1.79440431 9.33219651 0.2697451 0.2500000 0.1992361 !ion 4 10.46786000 1.79440431 9.13970697 0.7376967 0.2500000 0.1954361 !ion 5 0.07715423 1.79440431 6.87162242 0.0064560 0.2500000 0.1465789 !ion 6 6.98151102 1.79440431 6.19665053 0.4920199 0.2500000 0.1324989 !ion 7 0.00778550 5.38321294 4.21502600 0.0011787 0.7500000 0.0899091 !ion 8 7.12305707 5.38321294 3.61115174 0.5015894 0.7500000 0.0773553 !ion 9 3.36697781 5.38321294 1.29255030 0.2370328 0.7500000 0.0277256 !ion 10 10.86485701 5.38321294 1.28115379 0.7644456 0.7500000 0.0278273 !ion 11 9.81896137 1.79440431 34.77016455 0.6958893 0.2500000 0.7421174 !ion 12 5.70741341 1.79440431 36.19875791 0.4068895 0.2500000 0.7724009 !ion 13 10.30166269 5.38321294 37.51854344 0.7302549 0.7500000 0.8007639 !ion 14 3.64871589 5.38321294 37.71103299 0.2623033 0.7500000 0.8045639 !ion 15 -0.17693884 5.38321294 40.00976639 -0.0064560 0.7500000 0.8534211 !ion 16 7.13506487 5.38321294 40.65408942 0.5079801 0.7500000 0.8675011 !ion 17 -0.10757011 1.79440431 42.66636281 -0.0011787 0.2500000 0.9100909 !ion 18 6.99351881 1.79440431 43.23958821 0.4984106 0.2500000 0.9226447 !ion 19 10.74959807 1.79440431 45.55818965 0.7629672 0.2500000 0.9722744 !ion 20 3.25171887 1.79440431 45.56958616 0.2355544 0.2500000 0.9721727 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05051912 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.002283 0.012457 0.019413 0.067105 0.078380 0.094677 ik = 2 0.025886 0.038298 0.045049 0.095193 0.096718 0.126583 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.03300 8 2 3 13 m_ES_WF_in_Rspace(1) 0.03200 36 3 4 11 betar_dot_Psi 0.02200 10 4 5 16 evolve_WFs_in_subspace 0.01600 2 5 6 26 m_Force_term_drv_of_flmt 0.01500 1 6 7 10 modified_gram_schmidt 0.01300 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00600 2 9 10 28 m_Force_term_Elocal_and_Epc 0.00100 1 10 11 30 m_CD_wd_chgq 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.304111 0.750000 0.257883 4.2976 5.3832 12.0806 1 1 1 !** 2 0.593111 0.750000 0.227599 8.4092 5.3832 10.6520 1 1 1 !** 3 0.269745 0.250000 0.199236 3.8149 1.7944 9.3322 1 1 1 !** 4 0.737697 0.250000 0.195436 10.4679 1.7944 9.1397 1 1 1 !** 5 0.006456 0.250000 0.146579 0.0772 1.7944 6.8716 1 1 1 !** 6 0.492020 0.250000 0.132499 6.9815 1.7944 6.1967 1 1 1 !** 7 0.001179 0.750000 0.089909 0.0078 5.3832 4.2150 1 1 1 !** 8 0.501589 0.750000 0.077355 7.1231 5.3832 3.6112 1 1 1 !** 9 0.237033 0.750000 0.027726 3.3670 5.3832 1.2926 1 1 1 !** 10 0.764446 0.750000 0.027827 10.8649 5.3832 1.2812 1 1 1 !** 11 0.695889 0.250000 0.742117 9.8190 1.7944 34.7702 1 1 1 !** 12 0.406889 0.250000 0.772401 5.7074 1.7944 36.1988 1 1 1 !** 13 0.730255 0.750000 0.800764 10.3017 5.3832 37.5185 1 1 1 !** 14 0.262303 0.750000 0.804564 3.6487 5.3832 37.7110 1 1 1 !** 15 -0.006456 0.750000 0.853421 -0.1769 5.3832 40.0098 1 1 1 !** 16 0.507980 0.750000 0.867501 7.1351 5.3832 40.6541 1 1 1 !** 17 -0.001179 0.250000 0.910091 -0.1076 1.7944 42.6664 1 1 1 !** 18 0.498411 0.250000 0.922645 6.9935 1.7944 43.2396 1 1 1 !** 19 0.762967 0.250000 0.972274 10.7496 1.7944 45.5582 1 1 1 !** 20 0.235554 0.250000 0.972173 3.2517 1.7944 45.5696 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2163604993 0.0000000000 -0.0306488587 b_vector 0.0000000000 7.1776172577 -0.0000000000 c_vector -0.0997846118 -0.0000000000 46.8813888107 -- stress tensor obtained from iteration_unit_cell 11 -- 0.0000054086 -0.0000000000 -0.0000010929 -0.0000000000 0.0000090024 -0.0000000000 -0.0000010929 -0.0000000000 -0.0000044310 -- current cps and pos -- 4.2976145223 5.3832129433 12.0805754061 0.3041106928 0.7500000000 0.2578826344 8.4091624813 5.3832129433 10.6519820380 0.5931105479 0.7500000000 0.2275990637 3.8149131973 1.7944043144 9.3321965080 0.2697451216 0.2500000000 0.1992360748 10.4678600009 1.7944043144 9.1397069657 0.7376966502 0.2500000000 0.1954361157 0.0771542268 1.7944043144 6.8716224174 0.0064559801 0.2500000000 0.1465788549 6.9815110207 1.7944043144 6.1966505301 0.4920199068 0.2500000000 0.1324988559 0.0077854966 5.3832129433 4.2150260024 0.0011787151 0.7500000000 0.0899090713 7.1230570737 5.3832129433 3.6111517398 0.5015894149 0.7500000000 0.0773553211 3.3669778137 5.3832129433 1.2925502995 0.2370328470 0.7500000000 0.0277256096 10.8648570150 5.3832129433 1.2811537929 0.7644455663 0.7500000000 0.0278273151 9.8189613653 1.7944043144 34.7701645458 0.6958893072 0.2500000000 0.7421173656 5.7074134063 1.7944043144 36.1987579139 0.4068894521 0.2500000000 0.7724009363 10.3016626903 5.3832129433 37.5185434439 0.7302548784 0.7500000000 0.8007639252 3.6487158867 5.3832129433 37.7110329863 0.2623033498 0.7500000000 0.8045638843 -0.1769388385 5.3832129433 40.0097663933 -0.0064559801 0.7500000000 0.8534211451 7.1350648669 5.3832129433 40.6540894219 0.5079800932 0.7500000000 0.8675011441 -0.1075701083 1.7944043144 42.6663628082 -0.0011787151 0.2500000000 0.9100909287 6.9935188139 1.7944043144 43.2395882122 0.4984105851 0.2500000000 0.9226446789 10.7495980739 1.7944043144 45.5581896524 0.7629671530 0.2500000000 0.9722743904 3.2517188726 1.7944043144 45.5695861591 0.2355544337 0.2500000000 0.9721726849 -- max. stress : 0.0000090024 -- -- force acting on the unit cell -- a_vector 0.0000769247 0.0000000000 -0.0000154006 b_vector 0.0000000000 0.0000646160 0.0000000000 c_vector -0.0000517743 -0.0000000000 -0.0002076230 !** WARNING dx dot dg is negative for history 4 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0066060438 0.0000000000 -0.0007365220 b_vector 0.0000000000 -0.0016566492 -0.0000000000 c_vector -0.0024014778 -0.0000000000 -0.0087610989 max: 0.0087610989 -- new lattice -- a_vector 14.2097544556 0.0000000000 -0.0313853807 b_vector 0.0000000000 7.1759606085 -0.0000000000 c_vector -0.1021860895 -0.0000000000 46.8726277117 -- new cps and pos -- 4.2949862543 5.3819704564 12.0780920866 0.3041106928 0.7500000000 0.2578826344 8.4046977930 5.3819704564 10.6495511811 0.5931105479 0.7500000000 0.2275990637 3.8126527882 1.7939901521 9.3302523078 0.2697451216 0.2500000000 0.1992360748 10.4625174090 1.7939901521 9.1374514007 0.7376966502 0.2500000000 0.1954361157 0.0767595724 1.7939901521 6.8703334706 0.0064559801 0.2500000000 0.1465788549 6.9779425226 1.7939901521 6.1951273110 0.4920199068 0.2500000000 0.1324988559 0.0075617953 5.3819704564 4.2142374320 0.0011787151 0.7500000000 0.0899090713 7.1195577849 5.3819704564 3.6101045905 0.5015894149 0.7500000000 0.0773553211 3.3653453819 5.3819704564 1.2921328128 0.2370328470 0.7500000000 0.0277256096 10.8597402274 5.3819704564 1.2803469640 0.7644455663 0.7500000000 0.0278273151 9.8125821117 1.7939901521 34.7631502444 0.6958893072 0.2500000000 0.7421173656 5.7028705731 1.7939901521 36.1916911499 0.4068894521 0.2500000000 0.7724009363 10.2949155778 5.3819704564 37.5109900232 0.7302548784 0.7500000000 0.8007639252 3.6450509570 5.3819704564 37.7037909303 0.2623033498 0.7500000000 0.8045638843 -0.1789456620 5.3819704564 40.0022942411 -0.0064559801 0.7500000000 0.8534211451 7.1296258435 5.3819704564 40.6461150200 0.5079800932 0.7500000000 0.8675011441 -0.1097478848 1.7939901521 42.6583902797 -0.0011787151 0.2500000000 0.9100909287 6.9880105811 1.7939901521 43.2311377405 0.4984105851 0.2500000000 0.9226446789 10.7422229841 1.7939901521 45.5491095182 0.7629671530 0.2500000000 0.9722743904 3.2478281386 1.7939901521 45.5608953670 0.2355544337 0.2500000000 0.9721726849 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4422 -0.0000 0.0003 14.2098 0.0000 -0.1022 0.0000 0.8756 0.0000 0.0000 7.1760 -0.0000 0.0010 0.0000 0.1340 -0.0314 -0.0000 46.8726 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.20979 a2= 7.17596 a3= 46.87274 a.u. a = 90.00000 b = 90.25146 g = 90.00000 deg. axis angle 18.67022 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4422 -0.0000 0.0003 14.2098 0.0000 -0.1022 0.0000 0.8756 0.0000 0.0000 7.1760 -0.0000 0.0010 0.0000 0.1340 -0.0314 -0.0000 46.8726 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.294986254 5.381970456 12.078092087 0.000000000 2 8.404697793 5.381970456 10.649551181 0.000000000 3 3.812652788 1.793990152 9.330252308 0.000000000 4 10.462517409 1.793990152 9.137451401 0.000000000 5 0.076759572 1.793990152 6.870333471 0.000000000 6 6.977942523 1.793990152 6.195127311 0.000000000 7 0.007561795 5.381970456 4.214237432 0.000000000 8 7.119557785 5.381970456 3.610104591 0.000000000 9 3.365345382 5.381970456 1.292132813 0.000000000 10 10.859740227 5.381970456 1.280346964 0.000000000 11 9.812582112 1.793990152 34.763150244 0.000000000 12 5.702870573 1.793990152 36.191691150 0.000000000 13 10.294915578 5.381970456 37.510990023 0.000000000 14 3.645050957 5.381970456 37.703790930 0.000000000 15 -0.178945662 5.381970456 40.002294241 0.000000000 16 7.129625843 5.381970456 40.646115020 0.000000000 17 -0.109747885 1.793990152 42.658390280 0.000000000 18 6.988010581 1.793990152 43.231137740 0.000000000 19 10.742222984 1.793990152 45.549109518 0.000000000 20 3.247828139 1.793990152 45.560895367 0.000000000 === Symmetrized internal coordinates === 1 0.304110693 0.750000000 0.257882634 2 0.593110548 0.750000000 0.227599064 3 0.269745122 0.250000000 0.199236075 4 0.737696650 0.250000000 0.195436116 5 0.006455980 0.250000000 0.146578855 6 0.492019907 0.250000000 0.132498856 7 0.001178715 0.750000000 0.089909071 8 0.501589415 0.750000000 0.077355321 9 0.237032847 0.750000000 0.027725610 10 0.764445566 0.750000000 0.027827315 11 0.695889307 0.250000000 0.742117366 12 0.406889452 0.250000000 0.772400936 13 0.730254878 0.750000000 0.800763925 14 0.262303350 0.750000000 0.804563884 15 -0.006455980 0.750000000 0.853421145 16 0.507980093 0.750000000 0.867501144 17 -0.001178715 0.250000000 0.910090929 18 0.498410585 0.250000000 0.922644679 19 0.762967153 0.250000000 0.972274390 20 0.235554434 0.250000000 0.972172685 === Lattice parameters === a ,b ,c = 14.20978912 7.17596061 46.87273910 Bohr alpha,beta,gamma = 90.00000000 90.25145938 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 3.5880 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 3.5880 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 -0.0000 1.0000 -0.0000 -0.0000 0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 60 KNXP,KNYP,KNZP = 19 10 60 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 60 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5191 41261 41261 !pwBS kgp_reduced = 41261 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 41261 !kgp = 41261 !kgp_reduced = 41261 !|| ista_kngp, iend_kngp = 1, 2064, mp_kngp = 2064, kngp = 41261 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 632 n_rGpv = 19 10 60 mmdim = 38 20 120 !pwBS: g_list size = 38 20 120 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 51620800 51620352 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 54278592 53692800 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1104 -0.3283 0.0668 -0.2500 -0.3750 0.5000 0.5000 2 -0.1104 -0.1094 0.0668 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5182 5182 6413 !# JJT(=sum(iba)) = 10326 MEAN GRV = 3.99983626 !# pwbs kg_gamma = 0 ! iba( 1) = 5144, nbase( 5144, 1) = 6413 ! iba( 2) = 5182, nbase( 5182, 2) = 5871 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2064, mp_kgpm = 2064, kgpm = 41261 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5144 <> !|| ik = 2 iba( 2) = 5182 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.001997680125 !PP TOTAL ENERGY CORRECTION FROM PS = -0.1997680125D-02 alf = 2.166667 aamin = 13.000000 ! kg = 41261 newldg = 13723 Ewald sum = 0.231693584607D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 14 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.87900 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 13 m_ES_WF_in_Rspace(1) 0.03600 42 3 4 15 m_ES_Vnonlocal_W 0.03300 8 4 5 11 betar_dot_Psi 0.02800 12 5 6 2 m_PP_vanderbilt_type 0.01700 2 6 7 16 evolve_WFs_in_subspace 0.01600 2 7 8 10 modified_gram_schmidt 0.01500 4 8 9 26 m_Force_term_drv_of_flmt 0.01500 1 9 10 12 energy_eigen_values 0.01100 4 10 11 4 m_PP_local_part 0.01100 1 11 12 22 m_CD_softpart 0.00700 1 12 13 28 m_Force_term_Elocal_and_Epc 0.00100 1 13 14 30 m_CD_wd_chgq 0.00100 1 14 <> ---- iteration(total, unitcell, ionic, elelctronic) = 858 12 1 1 ---- TOTAL ENERGY FOR 858 -TH ITER= -47.292289868159 edel = 0.313125D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.838225399974 HA= 231.014611523011 XC= -21.857986778063 LO= -557.510962882659 NL= 17.530733975404 EW= 231.693584607292 PC= 0.000000000000 EN= -0.000495713118 PHYSICALLY CORRECT ENERGY = -47.292042011600 ### Warning(4202): Number of <> = 1384, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 858) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.31 6 1 2 17 decide_correction_vector 0.05400 20.77 6 2 3 15 m_ES_Vnonlocal_W 0.04400 16.92 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04100 15.77 54 4 5 20 prepare_Hloc_phi 0.03800 14.62 6 5 6 11 betar_dot_Psi 0.03200 12.31 10 6 7 8 m_XC_cal_potential 0.02300 8.85 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.00 2 8 9 22 m_CD_softpart 0.00800 3.08 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.69 6 10 Total cputime of ( 858 )-th iteration 0.26000 / 180.015 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 859 12 1 2 ---- TOTAL ENERGY FOR 859 -TH ITER= -75.833680661514 edel = -0.285414D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.951349685729 HA= 325.169857296642 XC= -24.250006573582 LO= -662.223823582317 NL= 20.825357904722 EW= 231.693584607292 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 308, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 860 12 1 3 ---- TOTAL ENERGY FOR 860 -TH ITER= -77.713252454878 edel = -0.187957D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.722512982322 HA= 323.972234599371 XC= -24.380629492286 LO= -660.384387836506 NL= 19.663432684929 EW= 231.693584607292 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 17, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 861 12 1 4 ---- TOTAL ENERGY FOR 861 -TH ITER= -78.182011631706 edel = -0.468759D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.242847255444 HA= 321.480338079574 XC= -24.282691509586 LO= -657.235322615235 NL= 18.919232550805 EW= 231.693584607292 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 862 12 1 5 ---- TOTAL ENERGY FOR 862 -TH ITER= -78.420306690091 edel = -0.238295D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.373202879603 HA= 317.862533720739 XC= -23.977874596378 LO= -652.051615084258 NL= 17.679861782910 EW= 231.693584607292 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 863 12 1 6 ---- TOTAL ENERGY FOR 863 -TH ITER= -78.450613648605 edel = -0.303070D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.372783703788 HA= 317.256031570716 XC= -23.976609350913 LO= -651.427606574867 NL= 17.631202395379 EW= 231.693584607292 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 864 12 1 7 ---- TOTAL ENERGY FOR 864 -TH ITER= -78.516085894946 edel = -0.654722D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.348719505316 HA= 314.857265904060 XC= -23.967790401302 LO= -648.945656317020 NL= 17.497790806708 EW= 231.693584607292 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 865 12 1 8 ---- TOTAL ENERGY FOR 865 -TH ITER= -78.540066231050 edel = -0.239803D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.280396970035 HA= 313.778017868996 XC= -23.943205867259 LO= -647.791161730390 NL= 17.442301920276 EW= 231.693584607292 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 6, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 866 12 1 9 ---- TOTAL ENERGY FOR 866 -TH ITER= -78.586406119579 edel = -0.463399D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.191742333920 HA= 310.338036454039 XC= -23.910521237233 LO= -644.337607014667 NL= 17.438358737069 EW= 231.693584607292 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 947, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 867 12 1 10 ---- TOTAL ENERGY FOR 867 -TH ITER= -78.594904453909 edel = -0.849833D-02 : SOLVER = SUBMAT + PKOSUGI KI= 30.159206414909 HA= 309.101542734019 XC= -23.898738383065 LO= -643.073533936889 NL= 17.423034109823 EW= 231.693584607292 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2444, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 868 12 1 11 ---- TOTAL ENERGY FOR 868 -TH ITER= -78.598954784314 edel = -0.405033D-02 : SOLVER = SUBMAT + RMM3 KI= 30.149511044446 HA= 308.788093777076 XC= -23.893218713797 LO= -642.749060646564 NL= 17.412135147233 EW= 231.693584607292 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3108, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 868) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04300 26.54 8 1 2 11 betar_dot_Psi 0.03000 18.52 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02500 15.43 36 3 4 8 m_XC_cal_potential 0.02400 14.81 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.02 2 5 6 22 m_CD_softpart 0.00700 4.32 1 6 7 10 modified_gram_schmidt 0.00400 2.47 2 7 8 12 energy_eigen_values 0.00400 2.47 2 8 9 25 m_CD_mix_pulay 0.00100 0.62 1 9 Total cputime of ( 868 )-th iteration 0.16200 / 182.528 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 869 12 1 12 ---- TOTAL ENERGY FOR 869 -TH ITER= -78.601221859456 edel = -0.226708D-02 : SOLVER = SUBMAT + RMM3 KI= 30.140766756042 HA= 308.335807529092 XC= -23.889444151031 LO= -642.294860972985 NL= 17.412924372133 EW= 231.693584607292 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4488, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 870 12 1 13 ---- TOTAL ENERGY FOR 870 -TH ITER= -78.603162339879 edel = -0.194048D-02 : SOLVER = SUBMAT + RMM3 KI= 30.128643261876 HA= 307.824881483417 XC= -23.883539170619 LO= -641.778575592078 NL= 17.411843070233 EW= 231.693584607292 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4728, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 871 12 1 14 ---- TOTAL ENERGY FOR 871 -TH ITER= -78.603786853640 edel = -0.624514D-03 : SOLVER = SUBMAT + RMM3 KI= 30.108791932493 HA= 307.509859014773 XC= -23.875302390776 LO= -641.431760373971 NL= 17.391040356548 EW= 231.693584607292 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3021, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 872 12 1 15 ---- TOTAL ENERGY FOR 872 -TH ITER= -78.604236903758 edel = -0.450050D-03 : SOLVER = SUBMAT + RMM3 KI= 30.093065390206 HA= 307.367583096802 XC= -23.870238958725 LO= -641.278254959257 NL= 17.390023919923 EW= 231.693584607292 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2210, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 873 12 1 16 ---- TOTAL ENERGY FOR 873 -TH ITER= -78.604409732968 edel = -0.172829D-03 : SOLVER = SUBMAT + RMM3 KI= 30.076867532788 HA= 306.950952226898 XC= -23.864280149273 LO= -640.841446352839 NL= 17.379912402166 EW= 231.693584607292 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 874 12 1 17 ---- TOTAL ENERGY FOR 874 -TH ITER= -78.604577355096 edel = -0.167622D-03 : SOLVER = SUBMAT + RMM3 KI= 30.077895334113 HA= 307.035316443820 XC= -23.864752816005 LO= -640.926979175130 NL= 17.380358250813 EW= 231.693584607292 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 875 12 1 18 ---- TOTAL ENERGY FOR 875 -TH ITER= -78.604601733568 edel = -0.243785D-04 : SOLVER = SUBMAT + RMM3 KI= 30.079086167472 HA= 306.994840662760 XC= -23.864997978328 LO= -640.889835034231 NL= 17.382719841466 EW= 231.693584607292 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 876 12 1 19 ---- TOTAL ENERGY FOR 876 -TH ITER= -78.604605667394 edel = -0.393383D-05 : SOLVER = SUBMAT + RMM3 KI= 30.080662165813 HA= 306.956672899218 XC= -23.865454815935 LO= -640.854129162376 NL= 17.384058638593 EW= 231.693584607292 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 877 12 1 20 ---- TOTAL ENERGY FOR 877 -TH ITER= -78.604606924884 edel = -0.125749D-05 : SOLVER = SUBMAT + RMM3 KI= 30.080127909061 HA= 306.949251220192 XC= -23.865248732988 LO= -640.845692232958 NL= 17.383370304516 EW= 231.693584607292 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 878 12 1 21 ---- TOTAL ENERGY FOR 878 -TH ITER= -78.604610200483 edel = -0.327560D-05 : SOLVER = SUBMAT + RMM3 KI= 30.080558555074 HA= 306.974581100892 XC= -23.865403145478 LO= -640.871527562892 NL= 17.383596244629 EW= 231.693584607292 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 879 12 1 22 ---- TOTAL ENERGY FOR 879 -TH ITER= -78.604611022461 edel = -0.821978D-06 : SOLVER = SUBMAT + RMM3 KI= 30.080308174080 HA= 306.975314410619 XC= -23.865298573333 LO= -640.871950732533 NL= 17.383431091414 EW= 231.693584607292 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 880 12 1 23 ---- TOTAL ENERGY FOR 880 -TH ITER= -78.604611640300 edel = -0.617839D-06 : SOLVER = SUBMAT + RMM3 KI= 30.080225992122 HA= 306.995779381660 XC= -23.865274110915 LO= -640.892308878888 NL= 17.383381368428 EW= 231.693584607292 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 881 12 1 24 ---- TOTAL ENERGY FOR 881 -TH ITER= -78.604611824772 edel = -0.184472D-06 : SOLVER = SUBMAT + RMM3 KI= 30.080202011263 HA= 306.992375952263 XC= -23.865260539795 LO= -640.888909070949 NL= 17.383395215155 EW= 231.693584607292 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 881) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04200 24.14 8 1 2 8 m_XC_cal_potential 0.03500 20.11 2 2 3 11 betar_dot_Psi 0.03200 18.39 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02600 14.94 36 4 5 16 evolve_WFs_in_subspace 0.01300 7.47 2 5 6 22 m_CD_softpart 0.00700 4.02 1 6 7 12 energy_eigen_values 0.00500 2.87 2 7 8 10 modified_gram_schmidt 0.00300 1.72 2 8 9 25 m_CD_mix_pulay 0.00200 1.15 1 9 10 23 m_CD_hardpart 0.00100 0.57 1 10 Total cputime of ( 881 )-th iteration 0.17400 / 184.643 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 882 12 1 25 ---- TOTAL ENERGY FOR 882 -TH ITER= -78.604611916001 edel = -0.912298D-07 : SOLVER = SUBMAT + RMM3 KI= 30.080186951990 HA= 306.988489725938 XC= -23.865252144736 LO= -640.885023087199 NL= 17.383402030713 EW= 231.693584607292 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 882) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.15 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03000 18.40 36 2 3 11 betar_dot_Psi 0.03000 18.40 10 3 4 8 m_XC_cal_potential 0.02300 14.11 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.20 2 5 6 22 m_CD_softpart 0.00700 4.29 1 6 7 12 energy_eigen_values 0.00600 3.68 2 7 8 10 modified_gram_schmidt 0.00200 1.23 2 8 9 25 m_CD_mix_pulay 0.00200 1.23 1 9 10 23 m_CD_hardpart 0.00100 0.61 1 10 Total cputime of ( 882 )-th iteration 0.16300 / 184.806 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 883 12 1 26 ---- TOTAL ENERGY FOR 883 -TH ITER= -78.604611931264 edel = -0.152625D-07 : SOLVER = SUBMAT + RMM3 KI= 30.080167565921 HA= 306.989861288845 XC= -23.865244711678 LO= -640.886369791129 NL= 17.383389109485 EW= 231.693584607292 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 884 12 1 27 ---- TOTAL ENERGY FOR 884 -TH ITER= -78.604611949523 edel = -0.182589D-07 : SOLVER = SUBMAT + RMM3 KI= 30.080180825027 HA= 306.989444396838 XC= -23.865250297830 LO= -640.885970307312 NL= 17.383398826462 EW= 231.693584607292 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 885 12 1 28 ---- TOTAL ENERGY FOR 885 -TH ITER= -78.604611966590 edel = -0.170675D-07 : SOLVER = SUBMAT + RMM3 KI= 30.080180368588 HA= 306.987467380522 XC= -23.865249398155 LO= -640.883994461187 NL= 17.383399536349 EW= 231.693584607292 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 886 12 1 29 ---- TOTAL ENERGY FOR 886 -TH ITER= -78.604611968985 edel = -0.239484D-08 : SOLVER = SUBMAT + RMM3 KI= 30.080179594338 HA= 306.986868695746 XC= -23.865248741551 LO= -640.883395555022 NL= 17.383399430211 EW= 231.693584607292 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 887 12 1 30 ---- TOTAL ENERGY FOR 887 -TH ITER= -78.604611965961 edel = 0.302433D-08 : SOLVER = SUBMAT + RMM3 KI= 30.080173283457 HA= 306.987340466114 XC= -23.865246242530 LO= -640.883858387623 NL= 17.383394307329 EW= 231.693584607292 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 888 12 1 31 ---- TOTAL ENERGY FOR 888 -TH ITER= -78.604611974372 edel = -0.841162D-08 : SOLVER = SUBMAT + RMM3 KI= 30.080173849385 HA= 306.987627798951 XC= -23.865246301864 LO= -640.884144796612 NL= 17.383392868474 EW= 231.693584607292 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 889 12 1 32 ---- TOTAL ENERGY FOR 889 -TH ITER= -78.604611967893 edel = 0.647913D-08 : SOLVER = SUBMAT + RMM3 KI= 30.080170350869 HA= 306.987857924907 XC= -23.865244947631 LO= -640.884370375977 NL= 17.383390472647 EW= 231.693584607292 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 890 12 1 33 ---- TOTAL ENERGY FOR 890 -TH ITER= -78.604611968252 edel = -0.358696D-09 : SOLVER = SUBMAT + RMM3 KI= 30.080171498200 HA= 306.987768184570 XC= -23.865245448586 LO= -640.884283268030 NL= 17.383392458302 EW= 231.693584607292 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.3587D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.109754992233D-02 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 890 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.294986 5.381970 12.078092 -0.000478 0.000000 0.000988 0.001098 !forc 2 11 9.812582 1.793990 34.763150 0.000478 0.000000 -0.000988 0.001098 !forc 3 2 8.404698 5.381970 10.649551 -0.000012 0.000000 0.000733 0.000733 !forc 4 12 5.702871 1.793990 36.191691 0.000012 0.000000 -0.000733 0.000733 !forc 5 4 10.462517 1.793990 9.137451 0.000189 0.000000 0.000681 0.000707 !forc 6 14 3.645051 5.381970 37.703791 -0.000189 0.000000 -0.000681 0.000707 !forc 7 13 10.294916 5.381970 37.510990 -0.000052 0.000000 -0.000642 0.000644 !forc 8 3 3.812653 1.793990 9.330252 0.000052 0.000000 0.000642 0.000644 !forc 9 8 7.119558 5.381970 3.610105 0.000061 0.000000 0.000410 0.000414 !forc 10 18 6.988011 1.793990 43.231138 -0.000061 0.000000 -0.000410 0.000414 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 41261 newldg = 13723 Ewald sum = 0.231503919196D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 890) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 19.52 8 1 2 11 betar_dot_Psi 0.03700 17.62 12 2 3 8 m_XC_cal_potential 0.03600 17.14 3 3 4 13 m_ES_WF_in_Rspace(1) 0.03300 15.71 42 4 5 26 m_Force_term_drv_of_flmt 0.01600 7.62 1 5 6 16 evolve_WFs_in_subspace 0.01300 6.19 2 6 7 12 energy_eigen_values 0.01100 5.24 4 7 8 22 m_CD_softpart 0.00700 3.33 1 8 9 10 modified_gram_schmidt 0.00600 2.86 4 9 10 25 m_CD_mix_pulay 0.00100 0.48 1 10 Total cputime of ( 890 )-th iteration 0.21000 / 186.151 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 891 12 2 1 ---- TOTAL ENERGY FOR 891 -TH ITER= -78.604633319706 edel = -0.213515D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.076078642080 HA= 306.798854395889 XC= -23.863582161356 LO= -640.501986590313 NL= 17.382083197973 EW= 231.503919196020 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 891) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.31 6 1 2 17 decide_correction_vector 0.05500 21.15 6 2 3 15 m_ES_Vnonlocal_W 0.04500 17.31 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04000 15.38 54 4 5 20 prepare_Hloc_phi 0.03900 15.00 6 5 6 11 betar_dot_Psi 0.03100 11.92 10 6 7 8 m_XC_cal_potential 0.02300 8.85 2 7 8 16 evolve_WFs_in_subspace 0.01200 4.62 2 8 9 22 m_CD_softpart 0.00800 3.08 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.31 6 10 Total cputime of ( 891 )-th iteration 0.26000 / 186.411 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 892 12 2 2 ---- TOTAL ENERGY FOR 892 -TH ITER= -78.604633477229 edel = -0.157523D-06 : SOLVER = SUBMAT + PKOSUGI KI= 30.076040536695 HA= 306.791405250988 XC= -23.863569361803 LO= -640.494683794690 NL= 17.382254695561 EW= 231.503919196020 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 893 12 2 3 ---- TOTAL ENERGY FOR 893 -TH ITER= -78.604633578809 edel = -0.101580D-06 : SOLVER = SUBMAT + RMM3 KI= 30.076127985676 HA= 306.793394779275 XC= -23.863602753033 LO= -640.496793277554 NL= 17.382320490806 EW= 231.503919196020 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 893) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 24.84 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03000 18.63 36 2 3 11 betar_dot_Psi 0.03000 18.63 10 3 4 8 m_XC_cal_potential 0.02300 14.29 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.07 2 5 6 22 m_CD_softpart 0.00700 4.35 1 6 7 12 energy_eigen_values 0.00600 3.73 2 7 8 10 modified_gram_schmidt 0.00300 1.86 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 893 )-th iteration 0.16100 / 186.833 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 894 12 2 4 ---- TOTAL ENERGY FOR 894 -TH ITER= -78.604633641103 edel = -0.622931D-07 : SOLVER = SUBMAT + RMM3 KI= 30.076212135952 HA= 306.795872060857 XC= -23.863632995169 LO= -640.499363129523 NL= 17.382359090760 EW= 231.503919196020 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 895 12 2 5 ---- TOTAL ENERGY FOR 895 -TH ITER= -78.604633679917 edel = -0.388150D-07 : SOLVER = SUBMAT + RMM3 KI= 30.076316180150 HA= 306.799853075328 XC= -23.863670531400 LO= -640.503482577685 NL= 17.382430977670 EW= 231.503919196020 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 896 12 2 6 ---- TOTAL ENERGY FOR 896 -TH ITER= -78.604633682158 edel = -0.224085D-08 : SOLVER = SUBMAT + RMM3 KI= 30.076317771121 HA= 306.800000141606 XC= -23.863670534101 LO= -640.503629808615 NL= 17.382429551811 EW= 231.503919196020 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 897 12 2 7 ---- TOTAL ENERGY FOR 897 -TH ITER= -78.604633682625 edel = -0.466699D-09 : SOLVER = SUBMAT + RMM3 KI= 30.076322407801 HA= 306.800138854506 XC= -23.863671843951 LO= -640.503778785313 NL= 17.382436488312 EW= 231.503919196020 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.4667D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.939210615111D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 897 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.293314 5.381970 12.081551 -0.000319 0.000000 0.000883 0.000939 !forc 2 11 9.814254 1.793990 34.759692 0.000319 0.000000 -0.000883 0.000939 !forc 3 2 8.404657 5.381970 10.652117 -0.000117 0.000000 0.000742 0.000751 !forc 4 12 5.702911 1.793990 36.189125 0.000117 0.000000 -0.000742 0.000751 !forc 5 4 10.463178 1.793990 9.139837 0.000071 0.000000 0.000654 0.000657 !forc 6 14 3.644390 5.381970 37.701406 -0.000071 0.000000 -0.000654 0.000657 !forc 7 13 10.294735 5.381970 37.508745 -0.000022 0.000000 -0.000593 0.000593 !forc 8 3 3.812834 1.793990 9.332498 0.000022 0.000000 0.000593 0.000593 !forc 9 6 6.978021 1.793990 6.196396 0.000045 0.000000 0.000474 0.000476 !forc 10 16 7.129547 5.381970 40.644846 -0.000045 0.000000 -0.000474 0.000476 STRESS TENSOR KI 0.0041702003 -0.0000000000 0.0000082126 -0.0000000000 0.0041874531 0.0000000000 0.0000082126 0.0000000000 0.0042278589 STRESS TENSOR G1 -0.0004127700 0.0000000000 -0.0000044755 0.0000000000 -0.0004111863 -0.0000000000 -0.0000044755 -0.0000000000 -0.0004220056 STRESS TENSOR G2 0.0002926300 -0.0000000000 0.0000029692 -0.0000000000 0.0002925903 0.0000000000 0.0000029692 0.0000000000 0.0002981416 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014095568 0.0000000000 0.0000000000 0.0000000000 -0.0014095568 0.0000000000 0.0000000000 0.0000000000 -0.0014095568 STRESS TENSOR XC -0.0015296969 0.0000000000 -0.0000015063 0.0000000000 -0.0015281529 0.0000000000 -0.0000015063 -0.0000000000 -0.0015334208 STRESS TENSOR LO -0.1296507460 0.0000000000 0.0012635637 0.0000000000 -0.1315533594 0.0000000000 0.0012635637 0.0000000000 0.1253191040 STRESS TENSOR HA 0.0627042874 -0.0000000000 -0.0004484954 -0.0000000000 0.0634980019 -0.0000000000 -0.0004484954 -0.0000000000 -0.0620118359 STRESS TENSOR NL 0.0050989001 -0.0000000000 -0.0000522914 -0.0000000000 0.0051039115 0.0000000000 -0.0000522914 0.0000000000 0.0050736194 STRESS TENSOR EW 0.0592138638 -0.0000000000 -0.0007706011 -0.0000000000 0.0603020881 -0.0000000000 -0.0007706011 -0.0000000000 -0.0710792551 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000068088 0.0000000000 -0.0000011180 -0.0000000000 0.0000099423 -0.0000000000 -0.0000011180 -0.0000000000 -0.0000039296 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000068088 0.0000000000 -0.0000011180 -0.0000000000 0.0000099423 -0.0000000000 -0.0000011180 -0.0000000000 -0.0000039296 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.29331443 5.38197046 12.08155063 0.3039936 0.7500000 0.2579563 !ion 2 8.40465691 5.38197046 10.65211738 0.5931081 0.7500000 0.2276538 !ion 3 3.81283381 1.79399015 9.33249759 0.2697582 0.2500000 0.1992840 !ion 4 10.46317790 1.79399015 9.13983651 0.7377435 0.2500000 0.1954870 !ion 5 0.07647464 1.79399015 6.87173028 0.0064361 0.2500000 0.1466086 !ion 6 6.97802117 1.79399015 6.19639588 0.4920256 0.2500000 0.1325259 !ion 7 0.00775452 5.38197046 4.21532998 0.0011924 0.7500000 0.0899324 !ion 8 7.11977225 5.38197046 3.61153810 0.5016047 0.7500000 0.0773859 !ion 9 3.36514982 5.38197046 1.29234114 0.2370191 0.7500000 0.0277300 !ion 10 10.85957659 5.38197046 1.28049344 0.7644341 0.7500000 0.0278304 !ion 11 9.81425393 1.79399015 34.75969170 0.6960064 0.2500000 0.7420437 !ion 12 5.70291146 1.79399015 36.18912495 0.4068919 0.2500000 0.7723462 !ion 13 10.29473456 5.38197046 37.50874474 0.7302418 0.7500000 0.8007160 !ion 14 3.64439046 5.38197046 37.70140582 0.2622565 0.7500000 0.8045130 !ion 15 -0.17866073 5.38197046 40.00089744 -0.0064361 0.7500000 0.8533914 !ion 16 7.12954719 5.38197046 40.64484645 0.5079744 0.7500000 0.8674741 !ion 17 -0.10994061 1.79399015 42.65729774 -0.0011924 0.2500000 0.9100676 !ion 18 6.98779612 1.79399015 43.22970423 0.4983953 0.2500000 0.9226141 !ion 19 10.74241854 1.79399015 45.54890119 0.7629809 0.2500000 0.9722700 !ion 20 3.24799177 1.79399015 45.56074889 0.2355659 0.2500000 0.9721696 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05127598 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.002503 0.012575 0.019539 0.067286 0.078567 0.094819 ik = 2 0.026087 0.038421 0.045192 0.095401 0.096933 0.126803 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 10 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07700 3 1 2 15 m_ES_Vnonlocal_W 0.04100 8 2 3 11 betar_dot_Psi 0.03100 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02800 36 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01300 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00500 2 8 9 10 modified_gram_schmidt 0.00400 2 9 10 30 m_CD_wd_chgq 0.00100 1 10 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303994 0.750000 0.257956 4.2933 5.3820 12.0816 1 1 1 !** 2 0.593108 0.750000 0.227654 8.4047 5.3820 10.6521 1 1 1 !** 3 0.269758 0.250000 0.199284 3.8128 1.7940 9.3325 1 1 1 !** 4 0.737743 0.250000 0.195487 10.4632 1.7940 9.1398 1 1 1 !** 5 0.006436 0.250000 0.146609 0.0765 1.7940 6.8717 1 1 1 !** 6 0.492026 0.250000 0.132526 6.9780 1.7940 6.1964 1 1 1 !** 7 0.001192 0.750000 0.089932 0.0078 5.3820 4.2153 1 1 1 !** 8 0.501605 0.750000 0.077386 7.1198 5.3820 3.6115 1 1 1 !** 9 0.237019 0.750000 0.027730 3.3651 5.3820 1.2923 1 1 1 !** 10 0.764434 0.750000 0.027830 10.8596 5.3820 1.2805 1 1 1 !** 11 0.696006 0.250000 0.742044 9.8143 1.7940 34.7597 1 1 1 !** 12 0.406892 0.250000 0.772346 5.7029 1.7940 36.1891 1 1 1 !** 13 0.730242 0.750000 0.800716 10.2947 5.3820 37.5087 1 1 1 !** 14 0.262257 0.750000 0.804513 3.6444 5.3820 37.7014 1 1 1 !** 15 -0.006436 0.750000 0.853391 -0.1787 5.3820 40.0009 1 1 1 !** 16 0.507974 0.750000 0.867474 7.1295 5.3820 40.6448 1 1 1 !** 17 -0.001192 0.250000 0.910068 -0.1099 1.7940 42.6573 1 1 1 !** 18 0.498395 0.250000 0.922614 6.9878 1.7940 43.2297 1 1 1 !** 19 0.762981 0.250000 0.972270 10.7424 1.7940 45.5489 1 1 1 !** 20 0.235566 0.250000 0.972170 3.2480 1.7940 45.5607 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2097544556 0.0000000000 -0.0313853807 b_vector 0.0000000000 7.1759606085 -0.0000000000 c_vector -0.1021860895 -0.0000000000 46.8726277117 -- stress tensor obtained from iteration_unit_cell 12 -- 0.0000068088 0.0000000000 -0.0000011180 -0.0000000000 0.0000099423 -0.0000000000 -0.0000011180 -0.0000000000 -0.0000039296 -- current cps and pos -- 4.2933144320 5.3819704564 12.0815506346 0.3039935697 0.7500000000 0.2579563421 8.4046569054 5.3819704564 10.6521173795 0.5931080642 0.7500000000 0.2276538104 3.8128338065 1.7939901521 9.3324975887 0.2697582052 0.2500000000 0.1992839853 10.4631779024 1.7939901521 9.1398365076 0.7377434980 0.2500000000 0.1954870319 0.0764746415 1.7939901521 6.8717302757 0.0064361426 0.2500000000 0.1466086416 6.9780211746 1.7939901521 6.1963958788 0.4920256365 0.2500000000 0.1325259238 0.0077545231 5.3819704564 4.2153299760 0.0011924458 0.7500000000 0.0899323893 7.1197722484 5.3819704564 3.6115381014 0.5016047276 0.7500000000 0.0773859144 3.3651498215 5.3819704564 1.2923411401 0.2370191165 0.7500000000 0.0277300450 10.8595765916 5.3819704564 1.2804934368 0.7644340730 0.7500000000 0.0278304323 9.8142539341 1.7939901521 34.7596916964 0.6960064303 0.2500000000 0.7420436579 5.7029114607 1.7939901521 36.1891249515 0.4068919358 0.2500000000 0.7723461896 10.2947345595 5.3819704564 37.5087447423 0.7302417948 0.7500000000 0.8007160147 3.6443904637 5.3819704564 37.7014058235 0.2622565020 0.7500000000 0.8045129681 -0.1786607310 5.3819704564 40.0008974360 -0.0064361426 0.7500000000 0.8533913584 7.1295471915 5.3819704564 40.6448464522 0.5079743635 0.7500000000 0.8674740762 -0.1099406127 1.7939901521 42.6572977357 -0.0011924458 0.2500000000 0.9100676107 6.9877961176 1.7939901521 43.2297042296 0.4983952724 0.2500000000 0.9226140856 10.7424185446 1.7939901521 45.5489011909 0.7629808835 0.2500000000 0.9722699550 3.2479917745 1.7939901521 45.5607488942 0.2355659270 0.2500000000 0.9721695677 -- max. stress : 0.0000099423 -- -- force acting on the unit cell -- a_vector 0.0000967866 0.0000000000 -0.0000157632 b_vector 0.0000000000 0.0000713458 0.0000000000 c_vector -0.0000530993 -0.0000000000 -0.0001840743 !** WARNING dx dot dg is negative for history 3 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0049023296 0.0000000000 -0.0005790481 b_vector 0.0000000000 -0.0011735193 0.0000000000 c_vector -0.0018901029 0.0000000000 -0.0068736262 max: 0.0068736262 -- new lattice -- a_vector 14.2048521260 0.0000000000 -0.0319644288 b_vector 0.0000000000 7.1747870892 0.0000000000 c_vector -0.1040761925 -0.0000000000 46.8657540855 -- new cps and pos -- 4.2913365912 5.3810903169 12.0796015122 0.3039935697 0.7500000000 0.2579563421 8.4013190050 5.3810903169 10.6502091342 0.5931080642 0.7500000000 0.2276538104 3.8111346956 1.7936967723 9.3309715822 0.2697582052 0.2500000000 0.1992839853 10.4591917500 1.7936967723 9.1380656138 0.7377434980 0.2500000000 0.1954870319 0.0761659840 1.7936967723 6.8707188159 0.0064361426 0.2500000000 0.1466086416 6.9753586151 1.7936967723 6.1952000387 0.4920256365 0.2500000000 0.1325259238 0.0075786959 5.3810903169 4.2147111239 0.0011924458 0.7500000000 0.0899323893 7.1171669494 5.3810903169 3.6107157263 0.5016047276 0.7500000000 0.0773859144 3.3639354630 5.3810903169 1.2920132887 0.2370191165 0.7500000000 0.0277300450 10.8557764814 5.3810903169 1.2798594967 0.7644340730 0.7500000000 0.0278304323 9.8094393423 1.7936967723 34.7541881445 0.6960064303 0.2500000000 0.7420436579 5.6994569285 1.7936967723 36.1835805225 0.4068919358 0.2500000000 0.7723461896 10.2896412379 5.3810903169 37.5028180746 0.7302417948 0.7500000000 0.8007160147 3.6415841835 5.3810903169 37.6957240429 0.2622565020 0.7500000000 0.8045129681 -0.1802421765 5.3810903169 39.9950352697 -0.0064361426 0.7500000000 0.8533913584 7.1254173184 5.3810903169 40.6385896181 0.5079743635 0.7500000000 0.8674740762 -0.1116548884 1.7936967723 42.6510429616 -0.0011924458 0.2500000000 0.9100676107 6.9836089841 1.7936967723 43.2230739304 0.4983952724 0.2500000000 0.9226140856 10.7368404705 1.7936967723 45.5417763681 0.7629808835 0.2500000000 0.9722699550 3.2449994521 1.7936967723 45.5539301600 0.2355659270 0.2500000000 0.9721695677 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4423 -0.0000 0.0003 14.2049 0.0000 -0.1041 -0.0000 0.8757 -0.0000 0.0000 7.1748 -0.0000 0.0010 0.0000 0.1341 -0.0320 0.0000 46.8658 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.20489 a2= 7.17479 a3= 46.86587 a.u. a = 90.00000 b = 90.25617 g = 90.00000 deg. axis angle 18.66576 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4423 -0.0000 0.0003 14.2049 0.0000 -0.1041 -0.0000 0.8757 -0.0000 0.0000 7.1748 -0.0000 0.0010 0.0000 0.1341 -0.0320 0.0000 46.8658 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.291336591 5.381090317 12.079601512 0.000000000 2 8.401319005 5.381090317 10.650209134 0.000000000 3 3.811134696 1.793696772 9.330971582 0.000000000 4 10.459191750 1.793696772 9.138065614 0.000000000 5 0.076165984 1.793696772 6.870718816 0.000000000 6 6.975358615 1.793696772 6.195200039 0.000000000 7 0.007578696 5.381090317 4.214711124 0.000000000 8 7.117166949 5.381090317 3.610715726 0.000000000 9 3.363935463 5.381090317 1.292013289 0.000000000 10 10.855776481 5.381090317 1.279859497 0.000000000 11 9.809439342 1.793696772 34.754188145 0.000000000 12 5.699456929 1.793696772 36.183580523 0.000000000 13 10.289641238 5.381090317 37.502818075 0.000000000 14 3.641584184 5.381090317 37.695724043 0.000000000 15 -0.180242176 5.381090317 39.995035270 0.000000000 16 7.125417318 5.381090317 40.638589618 0.000000000 17 -0.111654888 1.793696772 42.651042962 0.000000000 18 6.983608984 1.793696772 43.223073930 0.000000000 19 10.736840471 1.793696772 45.541776368 0.000000000 20 3.244999452 1.793696772 45.553930160 0.000000000 === Symmetrized internal coordinates === 1 0.303993570 0.750000000 0.257956342 2 0.593108064 0.750000000 0.227653810 3 0.269758205 0.250000000 0.199283985 4 0.737743498 0.250000000 0.195487032 5 0.006436143 0.250000000 0.146608642 6 0.492025636 0.250000000 0.132525924 7 0.001192446 0.750000000 0.089932389 8 0.501604728 0.750000000 0.077385914 9 0.237019116 0.750000000 0.027730045 10 0.764434073 0.750000000 0.027830432 11 0.696006430 0.250000000 0.742043658 12 0.406891936 0.250000000 0.772346190 13 0.730241795 0.750000000 0.800716015 14 0.262256502 0.750000000 0.804512968 15 -0.006436143 0.750000000 0.853391358 16 0.507974364 0.750000000 0.867474076 17 -0.001192446 0.250000000 0.910067611 18 0.498395272 0.250000000 0.922614086 19 0.762980884 0.250000000 0.972269955 20 0.235565927 0.250000000 0.972169568 === Lattice parameters === a ,b ,c = 14.20488809 7.17478709 46.86586965 Bohr alpha,beta,gamma = 90.00000000 90.25616771 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 3.5874 -0.0000 1.0000 -0.0000 0.5000 -0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 3.5874 0.0000 -1.0000 0.0000 0.5000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 60 KNXP,KNYP,KNZP = 19 10 60 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 60 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5189 41223 41223 !pwBS kgp_reduced = 41223 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 41223 !kgp = 41223 !kgp_reduced = 41223 !|| ista_kngp, iend_kngp = 1, 2062, mp_kngp = 2062, kngp = 41223 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 632 n_rGpv = 19 10 60 mmdim = 38 20 120 !pwBS: g_list size = 38 20 120 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 63401088 52337408 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 64042304 54522048 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1104 -0.3284 0.0668 -0.2500 -0.3750 0.5000 0.5000 2 -0.1104 -0.1095 0.0668 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5180 5180 6413 !# JJT(=sum(iba)) = 10319 MEAN GRV = 3.99981433 !# pwbs kg_gamma = 0 ! iba( 1) = 5139, nbase( 5139, 1) = 6413 ! iba( 2) = 5180, nbase( 5180, 2) = 5865 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2062, mp_kgpm = 2062, kgpm = 41223 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5139 <> !|| ik = 2 iba( 2) = 5180 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.001998989919 !PP TOTAL ENERGY CORRECTION FROM PS = -0.1998989919D-02 alf = 2.166667 aamin = 13.000000 ! kg = 41223 newldg = 13709 Ewald sum = 0.231598599848D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 13 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.88000 1 1 2 8 m_XC_cal_potential 0.09000 4 2 3 15 m_ES_Vnonlocal_W 0.04100 8 3 4 11 betar_dot_Psi 0.03500 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03300 42 5 6 2 m_PP_vanderbilt_type 0.01700 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 16 evolve_WFs_in_subspace 0.01300 2 8 9 4 m_PP_local_part 0.01100 1 9 10 12 energy_eigen_values 0.01000 4 10 11 10 modified_gram_schmidt 0.00700 4 11 12 22 m_CD_softpart 0.00700 1 12 13 30 m_CD_wd_chgq 0.00100 1 13 <> ---- iteration(total, unitcell, ionic, elelctronic) = 898 13 1 1 ---- TOTAL ENERGY FOR 898 -TH ITER= -46.771434314116 edel = 0.318332D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.954383349043 HA= 226.250921604802 XC= -21.934452364202 LO= -552.385897485015 NL= 17.745010733230 EW= 231.598599848025 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1205, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 898) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06300 24.23 6 1 2 17 decide_correction_vector 0.05700 21.92 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04100 15.77 54 3 4 20 prepare_Hloc_phi 0.03700 14.23 6 4 5 15 m_ES_Vnonlocal_W 0.03500 13.46 8 5 6 11 betar_dot_Psi 0.02700 10.38 10 6 7 8 m_XC_cal_potential 0.02400 9.23 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.77 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01000 3.85 6 9 10 22 m_CD_softpart 0.00800 3.08 1 10 Total cputime of ( 898 )-th iteration 0.26000 / 188.824 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 899 13 1 2 ---- TOTAL ENERGY FOR 899 -TH ITER= -75.784631951615 edel = -0.290132D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.724727685953 HA= 331.185638999199 XC= -24.251448707318 LO= -667.694696257410 NL= 20.652548154211 EW= 231.598599848025 PC= 0.000000000000 EN= -0.000001674276 PHYSICALLY CORRECT ENERGY = -75.784631114477 ### Warning(4202): Number of <> = 181, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 900 13 1 3 ---- TOTAL ENERGY FOR 900 -TH ITER= -77.549721262000 edel = -0.176509D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.707940788026 HA= 328.387695670412 XC= -24.384231651662 LO= -664.458076992859 NL= 19.598669128565 EW= 231.598599848025 PC= 0.000000000000 EN= -0.000318052506 PHYSICALLY CORRECT ENERGY = -77.549562235747 ---- iteration(total, unitcell, ionic, elelctronic) = 901 13 1 4 ---- TOTAL ENERGY FOR 901 -TH ITER= -78.143827122814 edel = -0.594106D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.279360959731 HA= 322.177609659499 XC= -24.298978710166 LO= -657.825730363288 NL= 18.925311483386 EW= 231.598599848025 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 902 13 1 5 ---- TOTAL ENERGY FOR 902 -TH ITER= -78.444673485518 edel = -0.300846D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.393330901318 HA= 317.075181222473 XC= -23.984947779644 LO= -651.212021476449 NL= 17.685183798758 EW= 231.598599848025 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 902) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.07600 27.84 6 1 2 17 decide_correction_vector 0.05700 20.88 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 15.38 54 3 4 20 prepare_Hloc_phi 0.03800 13.92 6 4 5 15 m_ES_Vnonlocal_W 0.03600 13.19 8 5 6 8 m_XC_cal_potential 0.02400 8.79 2 6 7 11 betar_dot_Psi 0.02300 8.42 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.49 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01400 5.13 6 9 10 22 m_CD_softpart 0.00800 2.93 1 10 Total cputime of ( 902 )-th iteration 0.27300 / 189.877 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 903 13 1 6 ---- TOTAL ENERGY FOR 903 -TH ITER= -78.475013084047 edel = -0.303396D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.351429579819 HA= 316.305685942478 XC= -23.968777980318 LO= -650.361200288143 NL= 17.599249814091 EW= 231.598599848025 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 903) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06400 24.52 6 1 2 17 decide_correction_vector 0.05400 20.69 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.09 54 3 4 20 prepare_Hloc_phi 0.04000 15.33 6 4 5 15 m_ES_Vnonlocal_W 0.03700 14.18 8 5 6 8 m_XC_cal_potential 0.02400 9.20 2 6 7 11 betar_dot_Psi 0.02100 8.05 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.75 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.21 6 9 10 22 m_CD_softpart 0.00800 3.07 1 10 Total cputime of ( 903 )-th iteration 0.26100 / 190.137 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 904 13 1 7 ---- TOTAL ENERGY FOR 904 -TH ITER= -78.501702493379 edel = -0.266894D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.360372799243 HA= 315.379759373132 XC= -23.972717652422 LO= -649.374511891859 NL= 17.506795030502 EW= 231.598599848025 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 905 13 1 8 ---- TOTAL ENERGY FOR 905 -TH ITER= -78.510521302458 edel = -0.881881D-02 : SOLVER = SUBMAT + PKOSUGI KI= 30.344951219811 HA= 315.024782436519 XC= -23.966614729930 LO= -649.000493099905 NL= 17.488253023022 EW= 231.598599848025 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 906 13 1 9 ---- TOTAL ENERGY FOR 906 -TH ITER= -78.552810452965 edel = -0.422892D-01 : SOLVER = SUBMAT + RMM3 KI= 30.279418462410 HA= 312.942628099713 XC= -23.940808809893 LO= -646.913365088404 NL= 17.480717035184 EW= 231.598599848025 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 962, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 906) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03500 21.88 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02800 17.50 36 2 3 8 m_XC_cal_potential 0.02400 15.00 2 3 4 11 betar_dot_Psi 0.02200 13.75 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.38 2 5 6 10 modified_gram_schmidt 0.01400 8.75 2 6 7 22 m_CD_softpart 0.00700 4.38 1 7 8 12 energy_eigen_values 0.00500 3.12 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 906 )-th iteration 0.16000 / 190.818 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 907 13 1 10 ---- TOTAL ENERGY FOR 907 -TH ITER= -78.578554334284 edel = -0.257439D-01 : SOLVER = SUBMAT + RMM3 KI= 30.173085884149 HA= 310.335098915069 XC= -23.901025692978 LO= -644.201454028188 NL= 17.417140739638 EW= 231.598599848025 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1776, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 908 13 1 11 ---- TOTAL ENERGY FOR 908 -TH ITER= -78.597767630596 edel = -0.192133D-01 : SOLVER = SUBMAT + RMM3 KI= 30.152442651665 HA= 308.872518289057 XC= -23.894785710177 LO= -642.741442985835 NL= 17.414900276668 EW= 231.598599848025 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3502, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 909 13 1 12 ---- TOTAL ENERGY FOR 909 -TH ITER= -78.600944110710 edel = -0.317648D-02 : SOLVER = SUBMAT + RMM3 KI= 30.139220179719 HA= 307.553192563684 XC= -23.890162607616 LO= -641.411012630698 NL= 17.409218536175 EW= 231.598599848025 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2708, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 910 13 1 13 ---- TOTAL ENERGY FOR 910 -TH ITER= -78.601316125626 edel = -0.372015D-03 : SOLVER = SUBMAT + RMM3 KI= 30.149775428999 HA= 308.156699373086 XC= -23.892506880998 LO= -642.033987578338 NL= 17.420103683599 EW= 231.598599848025 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2976, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 911 13 1 14 ---- TOTAL ENERGY FOR 911 -TH ITER= -78.600975355743 edel = 0.340770D-03 : SOLVER = SUBMAT + RMM3 KI= 30.140746746816 HA= 308.387724793835 XC= -23.887678118056 LO= -642.252227590496 NL= 17.411858964133 EW= 231.598599848025 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3611, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 912 13 1 15 ---- TOTAL ENERGY FOR 912 -TH ITER= -78.603856761455 edel = -0.288141D-02 : SOLVER = SUBMAT + RMM3 KI= 30.111349630507 HA= 307.497205770127 XC= -23.877191306087 LO= -641.332781630178 NL= 17.398960926152 EW= 231.598599848025 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3836, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 913 13 1 16 ---- TOTAL ENERGY FOR 913 -TH ITER= -78.603962902237 edel = -0.106141D-03 : SOLVER = SUBMAT + RMM3 KI= 30.099001747863 HA= 307.422305904371 XC= -23.872056493538 LO= -641.242851495155 NL= 17.391037586197 EW= 231.598599848025 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1065, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 914 13 1 17 ---- TOTAL ENERGY FOR 914 -TH ITER= -78.604274583957 edel = -0.311682D-03 : SOLVER = SUBMAT + RMM3 KI= 30.087842365340 HA= 307.159532669542 XC= -23.868231744361 LO= -640.966297115890 NL= 17.384279393386 EW= 231.598599848025 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 915 13 1 18 ---- TOTAL ENERGY FOR 915 -TH ITER= -78.604470095762 edel = -0.195512D-03 : SOLVER = SUBMAT + RMM3 KI= 30.083218481810 HA= 306.956568359458 XC= -23.866738609789 LO= -640.758721407069 NL= 17.382603231803 EW= 231.598599848025 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 916 13 1 19 ---- TOTAL ENERGY FOR 916 -TH ITER= -78.604508987889 edel = -0.388921D-04 : SOLVER = SUBMAT + RMM3 KI= 30.087586550064 HA= 307.012586065026 XC= -23.868389338503 LO= -640.821590583369 NL= 17.386698470868 EW= 231.598599848025 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 917 13 1 20 ---- TOTAL ENERGY FOR 917 -TH ITER= -78.604529809382 edel = -0.208215D-04 : SOLVER = SUBMAT + RMM3 KI= 30.083944822268 HA= 306.892827088056 XC= -23.866909372795 LO= -640.697415465726 NL= 17.384423270789 EW= 231.598599848025 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 918 13 1 21 ---- TOTAL ENERGY FOR 918 -TH ITER= -78.604533324884 edel = -0.351550D-05 : SOLVER = SUBMAT + RMM3 KI= 30.084943581382 HA= 306.899039647480 XC= -23.867289817407 LO= -640.705100203179 NL= 17.385273618814 EW= 231.598599848025 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 919 13 1 22 ---- TOTAL ENERGY FOR 919 -TH ITER= -78.604532333419 edel = 0.991465D-06 : SOLVER = SUBMAT + RMM3 KI= 30.084128090713 HA= 306.867987355516 XC= -23.866960941985 LO= -640.673008885544 NL= 17.384722199855 EW= 231.598599848025 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 920 13 1 23 ---- TOTAL ENERGY FOR 920 -TH ITER= -78.604535122276 edel = -0.278886D-05 : SOLVER = SUBMAT + RMM3 KI= 30.084309566081 HA= 306.887033935776 XC= -23.867036758880 LO= -640.692271456465 NL= 17.384829743186 EW= 231.598599848025 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 921 13 1 24 ---- TOTAL ENERGY FOR 921 -TH ITER= -78.604536185547 edel = -0.106327D-05 : SOLVER = SUBMAT + RMM3 KI= 30.084267948241 HA= 306.900195412803 XC= -23.867002134770 LO= -640.705405688002 NL= 17.384808428156 EW= 231.598599848025 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 922 13 1 25 ---- TOTAL ENERGY FOR 922 -TH ITER= -78.604536368927 edel = -0.183380D-06 : SOLVER = SUBMAT + RMM3 KI= 30.084363084718 HA= 306.901693675656 XC= -23.867036676362 LO= -640.707055628475 NL= 17.384899327510 EW= 231.598599848025 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 923 13 1 26 ---- TOTAL ENERGY FOR 923 -TH ITER= -78.604536455917 edel = -0.869899D-07 : SOLVER = SUBMAT + RMM3 KI= 30.084322968836 HA= 306.906502242251 XC= -23.867017171985 LO= -640.711788062266 NL= 17.384843719222 EW= 231.598599848025 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 924 13 1 27 ---- TOTAL ENERGY FOR 924 -TH ITER= -78.604536524420 edel = -0.685028D-07 : SOLVER = SUBMAT + RMM3 KI= 30.084269600126 HA= 306.905156285886 XC= -23.866996769059 LO= -640.710370509523 NL= 17.384805020124 EW= 231.598599848025 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 925 13 1 28 ---- TOTAL ENERGY FOR 925 -TH ITER= -78.604536561856 edel = -0.374358D-07 : SOLVER = SUBMAT + RMM3 KI= 30.084257636432 HA= 306.904376615891 XC= -23.866988539920 LO= -640.709562900800 NL= 17.384780778516 EW= 231.598599848025 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 926 13 1 29 ---- TOTAL ENERGY FOR 926 -TH ITER= -78.604536589772 edel = -0.279160D-07 : SOLVER = SUBMAT + RMM3 KI= 30.084267870938 HA= 306.903959328146 XC= -23.866991985163 LO= -640.709160934042 NL= 17.384789282324 EW= 231.598599848025 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 927 13 1 30 ---- TOTAL ENERGY FOR 927 -TH ITER= -78.604536595019 edel = -0.524713D-08 : SOLVER = SUBMAT + RMM3 KI= 30.084267898465 HA= 306.903170663180 XC= -23.866990762335 LO= -640.708375914502 NL= 17.384791672147 EW= 231.598599848025 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 928 13 1 31 ---- TOTAL ENERGY FOR 928 -TH ITER= -78.604536614858 edel = -0.198389D-07 : SOLVER = SUBMAT + RMM3 KI= 30.084258288848 HA= 306.902543736037 XC= -23.866987094880 LO= -640.707737088820 NL= 17.384785695932 EW= 231.598599848025 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 929 13 1 32 ---- TOTAL ENERGY FOR 929 -TH ITER= -78.604536618152 edel = -0.329419D-08 : SOLVER = SUBMAT + RMM3 KI= 30.084255739861 HA= 306.902749979932 XC= -23.866985994279 LO= -640.707939075487 NL= 17.384782883796 EW= 231.598599848025 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 930 13 1 33 ---- TOTAL ENERGY FOR 930 -TH ITER= -78.604536627226 edel = -0.907423D-08 : SOLVER = SUBMAT + RMM3 KI= 30.084256441789 HA= 306.902845803997 XC= -23.866986141433 LO= -640.708035955779 NL= 17.384783376174 EW= 231.598599848025 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 931 13 1 34 ---- TOTAL ENERGY FOR 931 -TH ITER= -78.604536628395 edel = -0.116897D-08 : SOLVER = SUBMAT + RMM3 KI= 30.084256769087 HA= 306.902773298583 XC= -23.866986216171 LO= -640.707963237745 NL= 17.384782909825 EW= 231.598599848025 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1169D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.106121794722D-02 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 931 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.291337 5.381090 12.079602 -0.000411 0.000000 0.000979 0.001061 !forc 2 11 9.809439 1.793697 34.754188 0.000411 0.000000 -0.000979 0.001061 !forc 3 2 8.401319 5.381090 10.650209 -0.000074 0.000000 0.000776 0.000780 !forc 4 12 5.699457 1.793697 36.183581 0.000074 0.000000 -0.000776 0.000780 !forc 5 4 10.459192 1.793697 9.138066 0.000139 0.000000 0.000698 0.000712 !forc 6 14 3.641584 5.381090 37.695724 -0.000139 0.000000 -0.000698 0.000712 !forc 7 13 10.289641 5.381090 37.502818 -0.000022 0.000000 -0.000646 0.000647 !forc 8 3 3.811135 1.793697 9.330972 0.000022 0.000000 0.000646 0.000647 !forc 9 6 6.975359 1.793697 6.195200 0.000044 0.000000 0.000436 0.000438 !forc 10 16 7.125417 5.381090 40.638590 -0.000044 0.000000 -0.000436 0.000438 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 41223 newldg = 13709 Ewald sum = 0.231406790425D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 931) >> no id subroutine name time(sec) r(%) count no(2) 1 13 m_ES_WF_in_Rspace(1) 0.03800 17.59 42 1 2 8 m_XC_cal_potential 0.03500 16.20 3 2 3 15 m_ES_Vnonlocal_W 0.03500 16.20 8 3 4 11 betar_dot_Psi 0.02500 11.57 12 4 5 10 modified_gram_schmidt 0.02100 9.72 4 5 6 16 evolve_WFs_in_subspace 0.01800 8.33 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 7.41 1 7 8 12 energy_eigen_values 0.01200 5.56 4 8 9 22 m_CD_softpart 0.00700 3.24 1 9 10 25 m_CD_mix_pulay 0.00100 0.46 1 10 Total cputime of ( 931 )-th iteration 0.21600 / 194.892 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 932 13 2 1 ---- TOTAL ENERGY FOR 932 -TH ITER= -78.604558209486 edel = -0.215811D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.080332891391 HA= 306.712758331379 XC= -23.865388509215 LO= -640.322549215544 NL= 17.383497867958 EW= 231.406790424544 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 932) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06500 24.81 6 1 2 17 decide_correction_vector 0.05600 21.37 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.03 54 3 4 15 m_ES_Vnonlocal_W 0.03800 14.50 8 4 5 20 prepare_Hloc_phi 0.03800 14.50 6 5 6 8 m_XC_cal_potential 0.02300 8.78 2 6 7 11 betar_dot_Psi 0.02100 8.02 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.73 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01300 4.96 6 9 10 22 m_CD_softpart 0.00800 3.05 1 10 Total cputime of ( 932 )-th iteration 0.26200 / 195.154 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 933 13 2 2 ---- TOTAL ENERGY FOR 933 -TH ITER= -78.604558333813 edel = -0.124326D-06 : SOLVER = SUBMAT + PKOSUGI KI= 30.080280603349 HA= 306.704591501920 XC= -23.865371447002 LO= -640.314519142904 NL= 17.383669726280 EW= 231.406790424544 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 934 13 2 3 ---- TOTAL ENERGY FOR 934 -TH ITER= -78.604558423840 edel = -0.900275D-07 : SOLVER = SUBMAT + RMM3 KI= 30.080360013154 HA= 306.706374071061 XC= -23.865402335695 LO= -640.316413491045 NL= 17.383732894140 EW= 231.406790424544 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 934) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 20.62 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02900 18.13 36 2 3 8 m_XC_cal_potential 0.02400 15.00 2 3 4 11 betar_dot_Psi 0.02300 14.38 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.38 2 5 6 10 modified_gram_schmidt 0.01400 8.75 2 6 7 22 m_CD_softpart 0.00700 4.38 1 7 8 12 energy_eigen_values 0.00500 3.12 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 934 )-th iteration 0.16000 / 195.575 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 935 13 2 4 ---- TOTAL ENERGY FOR 935 -TH ITER= -78.604558483098 edel = -0.592584D-07 : SOLVER = SUBMAT + RMM3 KI= 30.080432540306 HA= 306.708841760956 XC= -23.865428057428 LO= -640.318961689882 NL= 17.383766538405 EW= 231.406790424544 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 936 13 2 5 ---- TOTAL ENERGY FOR 936 -TH ITER= -78.604558522669 edel = -0.395704D-07 : SOLVER = SUBMAT + RMM3 KI= 30.080535507885 HA= 306.713108443309 XC= -23.865465309201 LO= -640.323367195366 NL= 17.383839606159 EW= 231.406790424544 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 937 13 2 6 ---- TOTAL ENERGY FOR 937 -TH ITER= -78.604558524676 edel = -0.200758D-08 : SOLVER = SUBMAT + RMM3 KI= 30.080533198885 HA= 306.713118966767 XC= -23.865463697771 LO= -640.323373987849 NL= 17.383836570749 EW= 231.406790424544 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 938 13 2 7 ---- TOTAL ENERGY FOR 938 -TH ITER= -78.604558525090 edel = -0.413834D-09 : SOLVER = SUBMAT + RMM3 KI= 30.080538803150 HA= 306.713299474341 XC= -23.865465344736 LO= -640.323564674519 NL= 17.383842792130 EW= 231.406790424544 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.4138D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.937383695160D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 938 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.289899 5.381090 12.083026 -0.000300 0.000000 0.000888 0.000937 !forc 2 11 9.810877 1.793697 34.750763 0.000300 0.000000 -0.000888 0.000937 !forc 3 2 8.401059 5.381090 10.652926 -0.000134 0.000000 0.000764 0.000775 !forc 4 12 5.699717 1.793697 36.180864 0.000134 0.000000 -0.000764 0.000775 !forc 5 4 10.459678 1.793697 9.140508 0.000058 0.000000 0.000667 0.000670 !forc 6 14 3.641098 5.381090 37.693282 -0.000058 0.000000 -0.000667 0.000670 !forc 7 13 10.289564 5.381090 37.500556 -0.000013 0.000000 -0.000612 0.000612 !forc 8 3 3.811212 1.793697 9.333233 0.000013 0.000000 0.000612 0.000612 !forc 9 6 6.975511 1.793697 6.196725 0.000056 0.000000 0.000496 0.000499 !forc 10 16 7.125265 5.381090 40.637065 -0.000056 0.000000 -0.000496 0.000499 STRESS TENSOR KI 0.0041739781 -0.0000000000 0.0000083118 -0.0000000000 0.0041908277 -0.0000000000 0.0000083118 -0.0000000000 0.0042307239 STRESS TENSOR G1 -0.0004129930 0.0000000000 -0.0000044853 0.0000000000 -0.0004114123 0.0000000000 -0.0000044853 0.0000000000 -0.0004222003 STRESS TENSOR G2 0.0002928009 -0.0000000000 0.0000029755 -0.0000000000 0.0002927641 -0.0000000000 0.0000029755 -0.0000000000 0.0002982923 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014106258 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014106258 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014106258 STRESS TENSOR XC -0.0015308179 0.0000000000 -0.0000015098 0.0000000000 -0.0015292740 0.0000000000 -0.0000015098 0.0000000000 -0.0015345337 STRESS TENSOR LO -0.1297006817 0.0000000000 0.0012752091 0.0000000000 -0.1316019270 -0.0000000000 0.0012752091 -0.0000000000 0.1253659404 STRESS TENSOR HA 0.0627283529 -0.0000000000 -0.0004539095 -0.0000000000 0.0635214640 0.0000000000 -0.0004539095 0.0000000000 -0.0620353852 STRESS TENSOR NL 0.0051026280 -0.0000000000 -0.0000523246 -0.0000000000 0.0051076697 -0.0000000000 -0.0000523246 -0.0000000000 0.0050775141 STRESS TENSOR EW 0.0592343449 -0.0000000000 -0.0007768352 -0.0000000000 0.0603217997 0.0000000000 -0.0007768352 0.0000000000 -0.0711080251 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000078042 0.0000000000 -0.0000010582 0.0000000000 0.0000105601 0.0000000000 -0.0000010582 0.0000000000 -0.0000037658 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000078042 0.0000000000 -0.0000010582 0.0000000000 0.0000105601 0.0000000000 -0.0000010582 0.0000000000 -0.0000037658 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.28989938 5.38109032 12.08302645 0.3038929 0.7500000 0.2580294 !ion 2 8.40105898 5.38109032 10.65292612 0.5930902 0.7500000 0.2277118 !ion 3 3.81121211 1.79369677 9.33323327 0.2697640 0.2500000 0.1993322 !ion 4 10.45967838 1.79369677 9.14050787 0.7377781 0.2500000 0.1955392 !ion 5 0.07613883 1.79369677 6.87205094 0.0064344 0.2500000 0.1466371 !ion 6 6.97551099 1.79369677 6.19672473 0.4920366 0.2500000 0.1325585 !ion 7 0.00764384 5.38109032 4.21576556 0.0011972 0.7500000 0.0899549 !ion 8 7.11729131 5.38109032 3.61194402 0.5016137 0.7500000 0.0774121 !ion 9 3.36383879 5.38109032 1.29224477 0.2370123 0.7500000 0.0277350 !ion 10 10.85575672 5.38109032 1.28004155 0.7644327 0.7500000 0.0278343 !ion 11 9.81087655 1.79369677 34.75076321 0.6961071 0.2500000 0.7419706 !ion 12 5.69971695 1.79369677 36.18086354 0.4069098 0.2500000 0.7722882 !ion 13 10.28956382 5.38109032 37.50055639 0.7302360 0.7500000 0.8006678 !ion 14 3.64109755 5.38109032 37.69328179 0.2622219 0.7500000 0.8044608 !ion 15 -0.18021502 5.38109032 39.99370315 -0.0064344 0.7500000 0.8533629 !ion 16 7.12526495 5.38109032 40.63706493 0.5079634 0.7500000 0.8674415 !ion 17 -0.11172004 1.79369677 42.64998853 -0.0011972 0.2500000 0.9100451 !ion 18 6.98348463 1.79369677 43.22184564 0.4983863 0.2500000 0.9225879 !ion 19 10.73693715 1.79369677 45.54154489 0.7629877 0.2500000 0.9722650 !ion 20 3.24501921 1.79369677 45.55374810 0.2355673 0.2500000 0.9721657 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05327745 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.002678 0.012664 0.019633 0.067429 0.078715 0.094929 ik = 2 0.026237 0.038508 0.045298 0.095561 0.097099 0.126959 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.03300 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 36 3 4 11 betar_dot_Psi 0.02400 10 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01500 2 6 7 10 modified_gram_schmidt 0.01400 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00500 2 9 10 23 m_CD_hardpart 0.00100 1 10 11 28 m_Force_term_Elocal_and_Epc 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303893 0.750000 0.258029 4.2899 5.3811 12.0830 1 1 1 !** 2 0.593090 0.750000 0.227712 8.4011 5.3811 10.6529 1 1 1 !** 3 0.269764 0.250000 0.199332 3.8112 1.7937 9.3332 1 1 1 !** 4 0.737778 0.250000 0.195539 10.4597 1.7937 9.1405 1 1 1 !** 5 0.006434 0.250000 0.146637 0.0761 1.7937 6.8721 1 1 1 !** 6 0.492037 0.250000 0.132558 6.9755 1.7937 6.1967 1 1 1 !** 7 0.001197 0.750000 0.089955 0.0076 5.3811 4.2158 1 1 1 !** 8 0.501614 0.750000 0.077412 7.1173 5.3811 3.6119 1 1 1 !** 9 0.237012 0.750000 0.027735 3.3638 5.3811 1.2922 1 1 1 !** 10 0.764433 0.750000 0.027834 10.8558 5.3811 1.2800 1 1 1 !** 11 0.696107 0.250000 0.741971 9.8109 1.7937 34.7508 1 1 1 !** 12 0.406910 0.250000 0.772288 5.6997 1.7937 36.1809 1 1 1 !** 13 0.730236 0.750000 0.800668 10.2896 5.3811 37.5006 1 1 1 !** 14 0.262222 0.750000 0.804461 3.6411 5.3811 37.6933 1 1 1 !** 15 -0.006434 0.750000 0.853363 -0.1802 5.3811 39.9937 1 1 1 !** 16 0.507963 0.750000 0.867442 7.1253 5.3811 40.6371 1 1 1 !** 17 -0.001197 0.250000 0.910045 -0.1117 1.7937 42.6500 1 1 1 !** 18 0.498386 0.250000 0.922588 6.9835 1.7937 43.2218 1 1 1 !** 19 0.762988 0.250000 0.972265 10.7369 1.7937 45.5415 1 1 1 !** 20 0.235567 0.250000 0.972166 3.2450 1.7937 45.5537 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2048521260 0.0000000000 -0.0319644288 b_vector 0.0000000000 7.1747870892 0.0000000000 c_vector -0.1040761925 -0.0000000000 46.8657540855 -- stress tensor obtained from iteration_unit_cell 13 -- 0.0000078042 0.0000000000 -0.0000010582 0.0000000000 0.0000105601 0.0000000000 -0.0000010582 0.0000000000 -0.0000037658 -- current cps and pos -- 4.2898993793 5.3810903169 12.0830264458 0.3038929271 0.7500000000 0.2580293531 8.4010589786 5.3810903169 10.6529261160 0.5930901834 0.7500000000 0.2277117719 3.8112121130 1.7936967723 9.3332332715 0.2697640088 0.2500000000 0.1993322482 10.4596783838 1.7936967723 9.1405078664 0.7377781383 0.2500000000 0.1955391672 0.0761388318 1.7936967723 6.8720509385 0.0064344393 0.2500000000 0.1466370646 6.9755109864 1.7936967723 6.1967247283 0.4920366016 0.2500000000 0.1325584645 0.0076438441 5.3810903169 4.2157655596 0.0011971970 0.7500000000 0.0899548916 7.1172913072 5.3810903169 3.6119440197 0.5016136742 0.7500000000 0.0774121293 3.3638387857 5.3810903169 1.2922447702 0.2370123467 0.7500000000 0.0277349796 10.8557567203 5.3810903169 1.2800415526 0.7644327103 0.7500000000 0.0278343160 9.8108765543 1.7936967723 34.7507632109 0.6961070729 0.2500000000 0.7419706469 5.6997169550 1.7936967723 36.1808635408 0.4069098166 0.2500000000 0.7722882281 10.2895638205 5.3810903169 37.5005563853 0.7302359912 0.7500000000 0.8006677518 3.6410975497 5.3810903169 37.6932817903 0.2622218617 0.7500000000 0.8044608328 -0.1802150243 5.3810903169 39.9937031470 -0.0064344393 0.7500000000 0.8533629354 7.1252649471 5.3810903169 40.6370649285 0.5079633984 0.7500000000 0.8674415355 -0.1117200366 1.7936967723 42.6499885259 -0.0011971970 0.2500000000 0.9100451084 6.9834846264 1.7936967723 43.2218456371 0.4983863258 0.2500000000 0.9225878707 10.7369371478 1.7936967723 45.5415448866 0.7629876533 0.2500000000 0.9722650204 3.2450192133 1.7936967723 45.5537481042 0.2355672897 0.2500000000 0.9721656840 -- max. stress : 0.0000105601 -- -- force acting on the unit cell -- a_vector 0.0001108919 0.0000000000 -0.0000149114 b_vector -0.0000000000 0.0000757665 -0.0000000000 c_vector -0.0000504063 -0.0000000000 -0.0001763747 !** WARNING dx dot dg is negative for history 2 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0041589511 0.0000000000 -0.0005325124 b_vector 0.0000000000 -0.0009227374 -0.0000000000 c_vector -0.0017407852 0.0000000000 -0.0063325807 max: 0.0063325807 -- new lattice -- a_vector 14.2006931749 0.0000000000 -0.0324969411 b_vector 0.0000000000 7.1738643518 -0.0000000000 c_vector -0.1058169776 -0.0000000000 46.8594215048 -- new cps and pos -- 4.2881863298 5.3803982638 12.0812306274 0.3038929271 0.7500000000 0.2580293531 8.3981959482 5.3803982638 10.6511682849 0.5930901834 0.7500000000 0.2277117719 3.8097431831 1.7934660879 9.3318273313 0.2697640088 0.2500000000 0.1993322482 10.4562696090 1.7934660879 9.1388767229 0.7377781383 0.2500000000 0.1955391672 0.0758568077 1.7934660879 6.8711189211 0.0064344393 0.2500000000 0.1466370646 6.9732338744 1.7934660879 6.1956232755 0.4920366016 0.2500000000 0.1325584645 0.0074822729 5.3803982638 4.2151952755 0.0011971970 0.7500000000 0.0899548916 7.1150703625 5.3803982638 3.6111866856 0.5016136742 0.7500000000 0.0774121293 3.3628047823 5.3803982638 1.2919429242 0.2370123467 0.7500000000 0.0277349796 10.8525290285 5.3803982638 1.2794582196 0.7644327103 0.7500000000 0.0278343160 9.8066898675 1.7934660879 34.7456939363 0.6961070729 0.2500000000 0.7419706469 5.6966802491 1.7934660879 36.1757562787 0.4069098166 0.2500000000 0.7722882281 10.2851330142 5.3803982638 37.4950972324 0.7302359912 0.7500000000 0.8006677518 3.6386065883 5.3803982638 37.6880478408 0.2622218617 0.7500000000 0.8044608328 -0.1816737853 5.3803982638 39.9883025837 -0.0064344393 0.7500000000 0.8533629354 7.1216423228 5.3803982638 40.6313012882 0.5079633984 0.7500000000 0.8674415355 -0.1132992505 1.7934660879 42.6442262293 -0.0011971970 0.2500000000 0.9100451084 6.9798058347 1.7934660879 43.2157378780 0.4983863258 0.2500000000 0.9225878707 10.7320714149 1.7934660879 45.5349816395 0.7629876533 0.2500000000 0.9722650204 3.2423471688 1.7934660879 45.5474663440 0.2355672897 0.2500000000 0.9721656840 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4425 -0.0000 0.0003 14.2007 0.0000 -0.1058 0.0000 0.8758 0.0000 0.0000 7.1739 -0.0000 0.0010 0.0000 0.1341 -0.0325 -0.0000 46.8594 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.20073 a2= 7.17386 a3= 46.85954 a.u. a = 90.00000 b = 90.26050 g = 90.00000 deg. axis angle 18.66207 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4425 -0.0000 0.0003 14.2007 0.0000 -0.1058 0.0000 0.8758 0.0000 0.0000 7.1739 -0.0000 0.0010 0.0000 0.1341 -0.0325 -0.0000 46.8594 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.288186330 5.380398264 12.081230627 0.000000000 2 8.398195948 5.380398264 10.651168285 0.000000000 3 3.809743183 1.793466088 9.331827331 0.000000000 4 10.456269609 1.793466088 9.138876723 0.000000000 5 0.075856808 1.793466088 6.871118921 0.000000000 6 6.973233874 1.793466088 6.195623276 0.000000000 7 0.007482273 5.380398264 4.215195275 0.000000000 8 7.115070363 5.380398264 3.611186686 0.000000000 9 3.362804782 5.380398264 1.291942924 0.000000000 10 10.852529028 5.380398264 1.279458220 0.000000000 11 9.806689868 1.793466088 34.745693936 0.000000000 12 5.696680249 1.793466088 36.175756279 0.000000000 13 10.285133014 5.380398264 37.495097232 0.000000000 14 3.638606588 5.380398264 37.688047841 0.000000000 15 -0.181673785 5.380398264 39.988302584 0.000000000 16 7.121642323 5.380398264 40.631301288 0.000000000 17 -0.113299251 1.793466088 42.644226229 0.000000000 18 6.979805835 1.793466088 43.215737878 0.000000000 19 10.732071415 1.793466088 45.534981639 0.000000000 20 3.242347169 1.793466088 45.547466344 0.000000000 === Symmetrized internal coordinates === 1 0.303892927 0.750000000 0.258029353 2 0.593090183 0.750000000 0.227711772 3 0.269764009 0.250000000 0.199332248 4 0.737778138 0.250000000 0.195539167 5 0.006434439 0.250000000 0.146637065 6 0.492036602 0.250000000 0.132558464 7 0.001197197 0.750000000 0.089954892 8 0.501613674 0.750000000 0.077412129 9 0.237012347 0.750000000 0.027734980 10 0.764432710 0.750000000 0.027834316 11 0.696107073 0.250000000 0.741970647 12 0.406909817 0.250000000 0.772288228 13 0.730235991 0.750000000 0.800667752 14 0.262221862 0.750000000 0.804460833 15 -0.006434439 0.750000000 0.853362935 16 0.507963398 0.750000000 0.867441536 17 -0.001197197 0.250000000 0.910045108 18 0.498386326 0.250000000 0.922587871 19 0.762987653 0.250000000 0.972265020 20 0.235567290 0.250000000 0.972165684 === Lattice parameters === a ,b ,c = 14.20073036 7.17386435 46.85954098 Bohr alpha,beta,gamma = 90.00000000 90.26049966 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 3.5869 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 -0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 3.5869 -0.0000 -1.0000 -0.0000 0.5000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 60 KNXP,KNYP,KNZP = 19 10 60 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 60 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5183 41197 41197 !pwBS kgp_reduced = 41197 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 41197 !kgp = 41197 !kgp_reduced = 41197 !|| ista_kngp, iend_kngp = 1, 2060, mp_kngp = 2060, kngp = 41197 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 631 n_rGpv = 19 10 60 mmdim = 38 20 120 !pwBS: g_list size = 38 20 120 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 50687424 53492672 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 51648320 51648448 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1105 -0.3284 0.0668 -0.2500 -0.3750 0.5000 0.5000 2 -0.1105 -0.1095 0.0668 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5177 5177 6413 !# JJT(=sum(iba)) = 10315 MEAN GRV = 3.99976866 !# pwbs kg_gamma = 0 ! iba( 1) = 5138, nbase( 5138, 1) = 6413 ! iba( 2) = 5177, nbase( 5177, 2) = 5865 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2060, mp_kgpm = 2060, kgpm = 41197 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5138 <> !|| ik = 2 iba( 2) = 5177 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002000103156 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2000103156D-02 alf = 2.166667 aamin = 13.000000 ! kg = 41197 newldg = 13699 Ewald sum = 0.231480525751D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 16 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.87600 1 1 2 8 m_XC_cal_potential 0.08700 4 2 3 13 m_ES_WF_in_Rspace(1) 0.03300 42 3 4 15 m_ES_Vnonlocal_W 0.03300 8 4 5 11 betar_dot_Psi 0.02900 12 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 10 modified_gram_schmidt 0.01700 4 7 8 26 m_Force_term_drv_of_flmt 0.01600 1 8 9 16 evolve_WFs_in_subspace 0.01500 2 9 10 4 m_PP_local_part 0.01100 1 10 11 12 energy_eigen_values 0.01000 4 11 12 22 m_CD_softpart 0.00700 1 12 13 23 m_CD_hardpart 0.00100 1 13 14 7 m_CD_initial_CD_by_Gauss_func_kt 0.00100 1 14 15 28 m_Force_term_Elocal_and_Epc 0.00100 1 15 16 30 m_CD_wd_chgq 0.00100 1 16 <> ---- iteration(total, unitcell, ionic, elelctronic) = 939 14 1 1 ---- TOTAL ENERGY FOR 939 -TH ITER= -47.566711791733 edel = 0.310378D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.610266993275 HA= 230.426945530820 XC= -21.916232750263 LO= -556.933856904034 NL= 17.765639587818 EW= 231.480525750650 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 994, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 939) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06200 23.85 6 1 2 17 decide_correction_vector 0.05400 20.77 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04500 17.31 54 3 4 20 prepare_Hloc_phi 0.04000 15.38 6 4 5 15 m_ES_Vnonlocal_W 0.03800 14.62 8 5 6 8 m_XC_cal_potential 0.02300 8.85 2 6 7 11 betar_dot_Psi 0.02000 7.69 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.77 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01300 5.00 6 9 10 22 m_CD_softpart 0.00800 3.08 1 10 Total cputime of ( 939 )-th iteration 0.26000 / 197.559 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 940 14 1 2 ---- TOTAL ENERGY FOR 940 -TH ITER= -75.785573167700 edel = -0.282189D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.721711344868 HA= 329.203535544517 XC= -24.229859364208 LO= -665.568533591629 NL= 20.607047148102 EW= 231.480525750650 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 61, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 941 14 1 3 ---- TOTAL ENERGY FOR 941 -TH ITER= -77.646851115333 edel = -0.186128D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.724911837858 HA= 325.770772974509 XC= -24.384356766491 LO= -661.881750611186 NL= 19.643045699327 EW= 231.480525750650 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 942 14 1 4 ---- TOTAL ENERGY FOR 942 -TH ITER= -78.170912380773 edel = -0.524061D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.253750966169 HA= 321.775314272295 XC= -24.286886914796 LO= -657.320490976321 NL= 18.926874521230 EW= 231.480525750650 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 943 14 1 5 ---- TOTAL ENERGY FOR 943 -TH ITER= -78.431793039448 edel = -0.260881D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.390796293122 HA= 317.377396496713 XC= -23.984573737902 LO= -651.380703509871 NL= 17.684765667840 EW= 231.480525750650 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 944 14 1 6 ---- TOTAL ENERGY FOR 944 -TH ITER= -78.465408744420 edel = -0.336157D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.366683212083 HA= 316.570046232234 XC= -23.975005676680 LO= -650.523340743687 NL= 17.615682480980 EW= 231.480525750650 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 945 14 1 7 ---- TOTAL ENERGY FOR 945 -TH ITER= -78.513588764700 edel = -0.481800D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.354597514882 HA= 314.802681661881 XC= -23.970542975338 LO= -648.679942643499 NL= 17.499091926725 EW= 231.480525750650 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 946 14 1 8 ---- TOTAL ENERGY FOR 946 -TH ITER= -78.530113150870 edel = -0.165244D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.315072234265 HA= 314.069695341015 XC= -23.955945080845 LO= -647.900791329104 NL= 17.461329933149 EW= 231.480525750650 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 25, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 947 14 1 9 ---- TOTAL ENERGY FOR 947 -TH ITER= -78.576565117856 edel = -0.464520D-01 : SOLVER = SUBMAT + RMM3 KI= 30.228276612788 HA= 311.121018734012 XC= -23.923465999148 LO= -644.930009607488 NL= 17.447089391330 EW= 231.480525750650 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1262, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 947) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03400 21.25 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03000 18.75 36 2 3 8 m_XC_cal_potential 0.02400 15.00 2 3 4 11 betar_dot_Psi 0.02300 14.37 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.38 2 5 6 10 modified_gram_schmidt 0.01300 8.12 2 6 7 22 m_CD_softpart 0.00700 4.38 1 7 8 12 energy_eigen_values 0.00600 3.75 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 947 )-th iteration 0.16000 / 199.541 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 948 14 1 10 ---- TOTAL ENERGY FOR 948 -TH ITER= -78.590811917121 edel = -0.142468D-01 : SOLVER = SUBMAT + RMM3 KI= 30.177353632739 HA= 309.404614539393 XC= -23.904892735298 LO= -643.176733476847 NL= 17.428320372243 EW= 231.480525750650 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 483, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 949 14 1 11 ---- TOTAL ENERGY FOR 949 -TH ITER= -78.592365672805 edel = -0.155376D-02 : SOLVER = SUBMAT + RMM3 KI= 30.183194733484 HA= 309.687878649937 XC= -23.906002147895 LO= -643.467920580395 NL= 17.429957921414 EW= 231.480525750650 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2647, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 949) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03600 20.45 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03000 17.05 36 2 3 10 modified_gram_schmidt 0.02800 15.91 2 3 4 8 m_XC_cal_potential 0.02400 13.64 2 4 5 11 betar_dot_Psi 0.02200 12.50 10 5 6 16 evolve_WFs_in_subspace 0.01500 8.52 2 6 7 22 m_CD_softpart 0.00700 3.98 1 7 8 12 energy_eigen_values 0.00600 3.41 2 8 9 25 m_CD_mix_pulay 0.00100 0.57 1 9 Total cputime of ( 949 )-th iteration 0.17600 / 199.879 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 950 14 1 12 ---- TOTAL ENERGY FOR 950 -TH ITER= -78.594680691466 edel = -0.231502D-02 : SOLVER = SUBMAT + RMM3 KI= 30.171553008834 HA= 309.030913865233 XC= -23.900776720286 LO= -642.795178741518 NL= 17.418282145620 EW= 231.480525750650 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3572, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 950) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03400 20.99 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02800 17.28 36 2 3 11 betar_dot_Psi 0.02700 16.67 10 3 4 8 m_XC_cal_potential 0.02300 14.20 2 4 5 16 evolve_WFs_in_subspace 0.01600 9.88 2 5 6 10 modified_gram_schmidt 0.01300 8.02 2 6 7 22 m_CD_softpart 0.00700 4.32 1 7 8 12 energy_eigen_values 0.00500 3.09 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 950 )-th iteration 0.16200 / 200.041 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 951 14 1 13 ---- TOTAL ENERGY FOR 951 -TH ITER= -78.602008876405 edel = -0.732818D-02 : SOLVER = SUBMAT + RMM3 KI= 30.138442774713 HA= 307.812946456521 XC= -23.888249615799 LO= -641.554213877060 NL= 17.408539634572 EW= 231.480525750650 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4370, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 952 14 1 14 ---- TOTAL ENERGY FOR 952 -TH ITER= -78.603558648233 edel = -0.154977D-02 : SOLVER = SUBMAT + RMM3 KI= 30.126716964006 HA= 307.228850680895 XC= -23.882368379662 LO= -640.963859366116 NL= 17.406575701994 EW= 231.480525750650 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3873, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 953 14 1 15 ---- TOTAL ENERGY FOR 953 -TH ITER= -78.604272883886 edel = -0.714236D-03 : SOLVER = SUBMAT + RMM3 KI= 30.095422107787 HA= 306.852185056427 XC= -23.870743914228 LO= -640.545627886141 NL= 17.383966001620 EW= 231.480525750650 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2991, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 954 14 1 16 ---- TOTAL ENERGY FOR 954 -TH ITER= -78.604184412165 edel = 0.884717D-04 : SOLVER = SUBMAT + RMM3 KI= 30.093263901655 HA= 306.992358572099 XC= -23.870493032451 LO= -640.687614689778 NL= 17.387775085660 EW= 231.480525750650 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 955 14 1 17 ---- TOTAL ENERGY FOR 955 -TH ITER= -78.604385753183 edel = -0.201341D-03 : SOLVER = SUBMAT + RMM3 KI= 30.091756929245 HA= 307.014395258716 XC= -23.870342242628 LO= -640.707119031581 NL= 17.386397582416 EW= 231.480525750650 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 956 14 1 18 ---- TOTAL ENERGY FOR 956 -TH ITER= -78.604387763552 edel = -0.201037D-05 : SOLVER = SUBMAT + RMM3 KI= 30.091113213595 HA= 307.028437483652 XC= -23.870071472224 LO= -640.720940067043 NL= 17.386547327818 EW= 231.480525750650 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 957 14 1 19 ---- TOTAL ENERGY FOR 957 -TH ITER= -78.604481002051 edel = -0.932385D-04 : SOLVER = SUBMAT + RMM3 KI= 30.086564859912 HA= 306.801562737609 XC= -23.868065573941 LO= -640.490229064190 NL= 17.385160287909 EW= 231.480525750650 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 958 14 1 20 ---- TOTAL ENERGY FOR 958 -TH ITER= -78.604480017530 edel = 0.984520D-06 : SOLVER = SUBMAT + RMM3 KI= 30.086228871085 HA= 306.737930386095 XC= -23.867915923126 LO= -640.426498745990 NL= 17.385249643755 EW= 231.480525750650 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 959 14 1 21 ---- TOTAL ENERGY FOR 959 -TH ITER= -78.604487203908 edel = -0.718638D-05 : SOLVER = SUBMAT + RMM3 KI= 30.086804736978 HA= 306.757792701332 XC= -23.868122212024 LO= -640.446955811308 NL= 17.385467630464 EW= 231.480525750650 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 960 14 1 22 ---- TOTAL ENERGY FOR 960 -TH ITER= -78.604489446187 edel = -0.224228D-05 : SOLVER = SUBMAT + RMM3 KI= 30.087092627863 HA= 306.765798124635 XC= -23.868207633366 LO= -640.455357188115 NL= 17.385658872147 EW= 231.480525750650 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 961 14 1 23 ---- TOTAL ENERGY FOR 961 -TH ITER= -78.604491054713 edel = -0.160853D-05 : SOLVER = SUBMAT + RMM3 KI= 30.087362808762 HA= 306.783212019555 XC= -23.868313574522 LO= -640.473027981353 NL= 17.385749922195 EW= 231.480525750650 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 962 14 1 24 ---- TOTAL ENERGY FOR 962 -TH ITER= -78.604491570089 edel = -0.515376D-06 : SOLVER = SUBMAT + RMM3 KI= 30.087430511032 HA= 306.792535336041 XC= -23.868332605816 LO= -640.482405182968 NL= 17.385754620972 EW= 231.480525750650 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 963 14 1 25 ---- TOTAL ENERGY FOR 963 -TH ITER= -78.604491736416 edel = -0.166326D-06 : SOLVER = SUBMAT + RMM3 KI= 30.087391333825 HA= 306.793631837422 XC= -23.868313298286 LO= -640.483440531605 NL= 17.385713171579 EW= 231.480525750650 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 964 14 1 26 ---- TOTAL ENERGY FOR 964 -TH ITER= -78.604491804331 edel = -0.679149D-07 : SOLVER = SUBMAT + RMM3 KI= 30.087348604426 HA= 306.796382627900 XC= -23.868296077480 LO= -640.486142501497 NL= 17.385689791671 EW= 231.480525750650 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 965 14 1 27 ---- TOTAL ENERGY FOR 965 -TH ITER= -78.604491840285 edel = -0.359546D-07 : SOLVER = SUBMAT + RMM3 KI= 30.087370049284 HA= 306.797635338828 XC= -23.868302553239 LO= -640.487420995239 NL= 17.385700569432 EW= 231.480525750650 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 966 14 1 28 ---- TOTAL ENERGY FOR 966 -TH ITER= -78.604491886064 edel = -0.457792D-07 : SOLVER = SUBMAT + RMM3 KI= 30.087354447114 HA= 306.796103760374 XC= -23.868296323074 LO= -640.485883549194 NL= 17.385704028066 EW= 231.480525750650 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 967 14 1 29 ---- TOTAL ENERGY FOR 967 -TH ITER= -78.604491904667 edel = -0.186029D-07 : SOLVER = SUBMAT + RMM3 KI= 30.087331736862 HA= 306.794698560260 XC= -23.868286885903 LO= -640.484454772477 NL= 17.385693705941 EW= 231.480525750650 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 968 14 1 30 ---- TOTAL ENERGY FOR 968 -TH ITER= -78.604491914349 edel = -0.968208D-08 : SOLVER = SUBMAT + RMM3 KI= 30.087319356337 HA= 306.793594294979 XC= -23.868281820460 LO= -640.483346477851 NL= 17.385696981996 EW= 231.480525750650 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 969 14 1 31 ---- TOTAL ENERGY FOR 969 -TH ITER= -78.604491918265 edel = -0.391532D-08 : SOLVER = SUBMAT + RMM3 KI= 30.087318745153 HA= 306.793227609024 XC= -23.868281605995 LO= -640.482976048074 NL= 17.385693630977 EW= 231.480525750650 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 970 14 1 32 ---- TOTAL ENERGY FOR 970 -TH ITER= -78.604491921271 edel = -0.300591D-08 : SOLVER = SUBMAT + RMM3 KI= 30.087318211477 HA= 306.793371741633 XC= -23.868281207606 LO= -640.483117201240 NL= 17.385690783816 EW= 231.480525750650 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 971 14 1 33 ---- TOTAL ENERGY FOR 971 -TH ITER= -78.604491923003 edel = -0.173209D-08 : SOLVER = SUBMAT + RMM3 KI= 30.087323307646 HA= 306.793597703716 XC= -23.868283120145 LO= -640.483349109307 NL= 17.385693544438 EW= 231.480525750650 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1732D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.103589651879D-02 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 971 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.288186 5.380398 12.081231 -0.000376 0.000000 0.000965 0.001036 !forc 2 11 9.806690 1.793466 34.745694 0.000376 0.000000 -0.000965 0.001036 !forc 3 2 8.398196 5.380398 10.651168 -0.000094 0.000000 0.000789 0.000795 !forc 4 12 5.696680 1.793466 36.175756 0.000094 0.000000 -0.000789 0.000795 !forc 5 4 10.456270 1.793466 9.138877 0.000113 0.000000 0.000706 0.000715 !forc 6 14 3.638607 5.380398 37.688048 -0.000113 0.000000 -0.000706 0.000715 !forc 7 13 10.285133 5.380398 37.495097 -0.000020 0.000000 -0.000654 0.000654 !forc 8 3 3.809743 1.793466 9.331827 0.000020 0.000000 0.000654 0.000654 !forc 9 6 6.973234 1.793466 6.195623 0.000049 0.000000 0.000466 0.000469 !forc 10 16 7.121642 5.380398 40.631301 -0.000049 0.000000 -0.000466 0.000469 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 41197 newldg = 13699 Ewald sum = 0.231288307731D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 971) >> no id subroutine name time(sec) r(%) count no(2) 1 8 m_XC_cal_potential 0.03600 17.31 3 1 2 15 m_ES_Vnonlocal_W 0.03400 16.35 8 2 3 13 m_ES_WF_in_Rspace(1) 0.03200 15.38 42 3 4 11 betar_dot_Psi 0.03100 14.90 12 4 5 26 m_Force_term_drv_of_flmt 0.01700 8.17 1 5 6 16 evolve_WFs_in_subspace 0.01500 7.21 2 6 7 10 modified_gram_schmidt 0.01400 6.73 4 7 8 12 energy_eigen_values 0.00900 4.33 4 8 9 22 m_CD_softpart 0.00700 3.37 1 9 10 25 m_CD_mix_pulay 0.00100 0.48 1 10 Total cputime of ( 971 )-th iteration 0.20800 / 203.465 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 972 14 2 1 ---- TOTAL ENERGY FOR 972 -TH ITER= -78.604513549273 edel = -0.216263D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.083510369736 HA= 306.603099803524 XC= -23.866728258899 LO= -640.097137835455 NL= 17.384434640517 EW= 231.288307731305 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 972) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06400 24.62 6 1 2 17 decide_correction_vector 0.05400 20.77 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04000 15.38 54 3 4 20 prepare_Hloc_phi 0.03900 15.00 6 4 5 15 m_ES_Vnonlocal_W 0.03800 14.62 8 5 6 8 m_XC_cal_potential 0.02400 9.23 2 6 7 11 betar_dot_Psi 0.02300 8.85 10 7 8 16 evolve_WFs_in_subspace 0.01400 5.38 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.62 6 9 10 22 m_CD_softpart 0.00800 3.08 1 10 Total cputime of ( 972 )-th iteration 0.26000 / 203.725 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 973 14 2 2 ---- TOTAL ENERGY FOR 973 -TH ITER= -78.604513659608 edel = -0.110335D-06 : SOLVER = SUBMAT + PKOSUGI KI= 30.083453884569 HA= 306.594981422068 XC= -23.866709977401 LO= -640.089144649943 NL= 17.384597929793 EW= 231.288307731305 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 974 14 2 3 ---- TOTAL ENERGY FOR 974 -TH ITER= -78.604513745716 edel = -0.861080D-07 : SOLVER = SUBMAT + RMM3 KI= 30.083528732050 HA= 306.596816361790 XC= -23.866739284206 LO= -640.091085099023 NL= 17.384657812367 EW= 231.288307731305 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 974) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03500 21.88 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02900 18.13 36 2 3 11 betar_dot_Psi 0.02300 14.37 10 3 4 8 m_XC_cal_potential 0.02200 13.75 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.38 2 5 6 10 modified_gram_schmidt 0.01300 8.12 2 6 7 22 m_CD_softpart 0.00700 4.38 1 7 8 12 energy_eigen_values 0.00600 3.75 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 974 )-th iteration 0.16000 / 204.145 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 975 14 2 4 ---- TOTAL ENERGY FOR 975 -TH ITER= -78.604513805144 edel = -0.594281D-07 : SOLVER = SUBMAT + RMM3 KI= 30.083598647106 HA= 306.599340606583 XC= -23.866764018680 LO= -640.093686955442 NL= 17.384690183985 EW= 231.288307731305 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 976 14 2 5 ---- TOTAL ENERGY FOR 976 -TH ITER= -78.604513844886 edel = -0.397421D-07 : SOLVER = SUBMAT + RMM3 KI= 30.083694919291 HA= 306.603731132492 XC= -23.866798817576 LO= -640.098206452471 NL= 17.384757642072 EW= 231.288307731305 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 977 14 2 6 ---- TOTAL ENERGY FOR 977 -TH ITER= -78.604513839862 edel = 0.502453D-08 : SOLVER = SUBMAT + RMM3 KI= 30.083693876873 HA= 306.603699253473 XC= -23.866797763623 LO= -640.098173694949 NL= 17.384756757059 EW= 231.288307731305 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 978 14 2 7 ---- TOTAL ENERGY FOR 978 -TH ITER= -78.604513840204 edel = -0.341998D-09 : SOLVER = SUBMAT + RMM3 KI= 30.083700371263 HA= 306.603872992689 XC= -23.866799655717 LO= -640.098358931616 NL= 17.384763651873 EW= 231.288307731305 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.3420D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.929289742559D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 978 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.286869 5.380398 12.084609 -0.000286 0.000000 0.000884 0.000929 !forc 2 11 9.808007 1.793466 34.742316 0.000286 0.000000 -0.000884 0.000929 !forc 3 2 8.397865 5.380398 10.653931 -0.000135 0.000000 0.000772 0.000784 !forc 4 12 5.697011 1.793466 36.172993 0.000135 0.000000 -0.000772 0.000784 !forc 5 4 10.456666 1.793466 9.141347 0.000051 0.000000 0.000674 0.000676 !forc 6 14 3.638210 5.380398 37.685577 -0.000051 0.000000 -0.000674 0.000676 !forc 7 13 10.285062 5.380398 37.492808 -0.000010 0.000000 -0.000623 0.000623 !forc 8 3 3.809814 1.793466 9.334116 0.000010 0.000000 0.000623 0.000623 !forc 9 6 6.973406 1.793466 6.197254 0.000061 0.000000 0.000504 0.000507 !forc 10 16 7.121470 5.380398 40.629670 -0.000061 0.000000 -0.000504 0.000507 STRESS TENSOR KI 0.0041771387 -0.0000000000 0.0000083862 -0.0000000000 0.0041936274 -0.0000000000 0.0000083862 -0.0000000000 0.0042331025 STRESS TENSOR G1 -0.0004131860 0.0000000000 -0.0000044925 0.0000000000 -0.0004116092 0.0000000000 -0.0000044925 -0.0000000000 -0.0004223700 STRESS TENSOR G2 0.0002929470 -0.0000000000 0.0000029803 -0.0000000000 0.0002929138 -0.0000000000 0.0000029803 0.0000000000 0.0002984221 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014115197 -0.0000000000 0.0000000000 -0.0000000000 -0.0014115197 -0.0000000000 0.0000000000 -0.0000000000 -0.0014115197 STRESS TENSOR XC -0.0015317588 0.0000000000 -0.0000015122 0.0000000000 -0.0015302151 -0.0000000000 -0.0000015122 -0.0000000000 -0.0015354677 STRESS TENSOR LO -0.1297278315 0.0000000000 0.0012857519 0.0000000000 -0.1316277885 -0.0000000000 0.0012857519 -0.0000000000 0.1253901359 STRESS TENSOR HA 0.0627412879 -0.0000000000 -0.0004588249 -0.0000000000 0.0635338825 0.0000000000 -0.0004588249 0.0000000000 -0.0620478219 STRESS TENSOR NL 0.0051057100 -0.0000000000 -0.0000524075 -0.0000000000 0.0051107449 -0.0000000000 -0.0000524075 -0.0000000000 0.0050809149 STRESS TENSOR EW 0.0592440500 -0.0000000000 -0.0007824076 -0.0000000000 0.0603307278 0.0000000000 -0.0007824076 0.0000000000 -0.0711244973 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000085963 -0.0000000000 -0.0000010142 0.0000000000 0.0000109791 0.0000000000 -0.0000010142 0.0000000000 -0.0000036336 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000085963 -0.0000000000 -0.0000010142 0.0000000000 0.0000109791 0.0000000000 -0.0000010142 0.0000000000 -0.0000036336 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.28686936 5.38039826 12.08460862 0.3038007 0.7500000 0.2581014 !ion 2 8.39786537 5.38039826 10.65393106 0.5930673 0.7500000 0.2277707 !ion 3 3.80981444 1.79346609 9.33411635 0.2697694 0.2500000 0.1993811 !ion 4 10.45666606 1.79346609 9.14134709 0.7378064 0.2500000 0.1955919 !ion 5 0.07591131 1.79346609 6.87242452 0.0064385 0.2500000 0.1466649 !ion 6 6.97340629 1.79346609 6.19725436 0.4920490 0.2500000 0.1325933 !ion 7 0.00754389 5.38039826 4.21621711 0.0012017 0.7500000 0.0899767 !ion 8 7.11518762 5.38039826 3.61235870 0.5016221 0.7500000 0.0774371 !ion 9 3.36268942 5.38039826 1.29219387 0.2370043 0.7500000 0.0277403 !ion 10 10.85254003 5.38039826 1.27964323 0.7644335 0.7500000 0.0278383 !ion 11 9.80800684 1.79346609 34.74231594 0.6961993 0.2500000 0.7418986 !ion 12 5.69701083 1.79346609 36.17299350 0.4069327 0.2500000 0.7722293 !ion 13 10.28506176 5.38039826 37.49280822 0.7302306 0.7500000 0.8006189 !ion 14 3.63821014 5.38039826 37.68557747 0.2621936 0.7500000 0.8044081 !ion 15 -0.18172829 5.38039826 39.98699698 -0.0064385 0.7500000 0.8533351 !ion 16 7.12146991 5.38039826 40.62967021 0.5079510 0.7500000 0.8674067 !ion 17 -0.11336087 1.79346609 42.64320440 -0.0012017 0.2500000 0.9100233 !ion 18 6.97968858 1.79346609 43.21456587 0.4983779 0.2500000 0.9225629 !ion 19 10.73218677 1.79346609 45.53473070 0.7629957 0.2500000 0.9722597 !ion 20 3.24233617 1.79346609 45.54728133 0.2355665 0.2500000 0.9721617 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05280698 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.002830 0.012739 0.019711 0.067550 0.078840 0.095026 ik = 2 0.026365 0.038580 0.045386 0.095697 0.097239 0.127106 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.03200 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 36 3 4 11 betar_dot_Psi 0.02400 10 4 5 26 m_Force_term_drv_of_flmt 0.02300 1 5 6 16 evolve_WFs_in_subspace 0.01500 2 6 7 10 modified_gram_schmidt 0.01400 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00500 2 9 10 23 m_CD_hardpart 0.00100 1 10 11 30 m_CD_wd_chgq 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303801 0.750000 0.258101 4.2869 5.3804 12.0846 1 1 1 !** 2 0.593067 0.750000 0.227771 8.3979 5.3804 10.6539 1 1 1 !** 3 0.269769 0.250000 0.199381 3.8098 1.7935 9.3341 1 1 1 !** 4 0.737806 0.250000 0.195592 10.4567 1.7935 9.1413 1 1 1 !** 5 0.006438 0.250000 0.146665 0.0759 1.7935 6.8724 1 1 1 !** 6 0.492049 0.250000 0.132593 6.9734 1.7935 6.1973 1 1 1 !** 7 0.001202 0.750000 0.089977 0.0075 5.3804 4.2162 1 1 1 !** 8 0.501622 0.750000 0.077437 7.1152 5.3804 3.6124 1 1 1 !** 9 0.237004 0.750000 0.027740 3.3627 5.3804 1.2922 1 1 1 !** 10 0.764434 0.750000 0.027838 10.8525 5.3804 1.2796 1 1 1 !** 11 0.696199 0.250000 0.741899 9.8080 1.7935 34.7423 1 1 1 !** 12 0.406933 0.250000 0.772229 5.6970 1.7935 36.1730 1 1 1 !** 13 0.730231 0.750000 0.800619 10.2851 5.3804 37.4928 1 1 1 !** 14 0.262194 0.750000 0.804408 3.6382 5.3804 37.6856 1 1 1 !** 15 -0.006438 0.750000 0.853335 -0.1817 5.3804 39.9870 1 1 1 !** 16 0.507951 0.750000 0.867407 7.1215 5.3804 40.6297 1 1 1 !** 17 -0.001202 0.250000 0.910023 -0.1134 1.7935 42.6432 1 1 1 !** 18 0.498378 0.250000 0.922563 6.9797 1.7935 43.2146 1 1 1 !** 19 0.762996 0.250000 0.972260 10.7322 1.7935 45.5347 1 1 1 !** 20 0.235566 0.250000 0.972162 3.2423 1.7935 45.5473 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2006931749 0.0000000000 -0.0324969411 b_vector 0.0000000000 7.1738643518 -0.0000000000 c_vector -0.1058169776 -0.0000000000 46.8594215048 -- stress tensor obtained from iteration_unit_cell 14 -- 0.0000085963 -0.0000000000 -0.0000010142 0.0000000000 0.0000109791 0.0000000000 -0.0000010142 0.0000000000 -0.0000036336 -- current cps and pos -- 4.2868693597 5.3803982638 12.0846086208 0.3038007240 0.7500000000 0.2581013770 8.3978653696 5.3803982638 10.6539310643 0.5930673436 0.7500000000 0.2277707150 3.8098144419 1.7934660879 9.3341163465 0.2697693908 0.2500000000 0.1993811005 10.4566660600 1.7934660879 9.1413470939 0.7378064490 0.2500000000 0.1955919056 0.0759113125 1.7934660879 6.8724245244 0.0064384851 0.2500000000 0.1466649296 6.9734062856 1.7934660879 6.1972543578 0.4920490021 0.2500000000 0.1325932810 0.0075438913 5.3803982638 4.2162171062 0.0012016987 0.7500000000 0.0899767010 7.1151876177 5.3803982638 3.6123586963 0.5016221177 0.7500000000 0.0774371463 3.3626894231 5.3803982638 1.2921938656 0.2370042631 0.7500000000 0.0277403292 10.8525400320 5.3803982638 1.2796432289 0.7644335146 0.7500000000 0.0278382647 9.8080068376 1.7934660879 34.7423159429 0.6961992760 0.2500000000 0.7418986230 5.6970108276 1.7934660879 36.1729934994 0.4069326564 0.2500000000 0.7722292850 10.2850617554 5.3803982638 37.4928082172 0.7302306092 0.7500000000 0.8006188995 3.6382101373 5.3803982638 37.6855774698 0.2621935510 0.7500000000 0.8044080944 -0.1817282902 5.3803982638 39.9869969804 -0.0064384851 0.7500000000 0.8533350704 7.1214699117 5.3803982638 40.6296702059 0.5079509979 0.7500000000 0.8674067190 -0.1133608690 1.7934660879 42.6432043986 -0.0012016987 0.2500000000 0.9100232990 6.9796885796 1.7934660879 43.2145658674 0.4983778823 0.2500000000 0.9225628537 10.7321867741 1.7934660879 45.5347306980 0.7629957369 0.2500000000 0.9722596708 3.2423361652 1.7934660879 45.5472813348 0.2355664854 0.2500000000 0.9721617353 -- max. stress : 0.0000109791 -- -- force acting on the unit cell -- a_vector 0.0001221070 0.0000000000 -0.0000142846 b_vector 0.0000000000 0.0000787626 0.0000000000 c_vector -0.0000484357 -0.0000000000 -0.0001701607 -- BFGS force acting on the unit cell -- a_vector -0.0036054408 0.0000000000 -0.0005332233 b_vector 0.0000000000 -0.0006747981 -0.0000000000 c_vector -0.0017472484 0.0000000000 -0.0063578982 max: 0.0063578982 -- new lattice -- a_vector 14.1970877341 0.0000000000 -0.0330301645 b_vector 0.0000000000 7.1731895536 -0.0000000000 c_vector -0.1075642261 -0.0000000000 46.8530636066 -- new cps and pos -- 4.2853230569 5.3798921652 12.0828056448 0.3038007240 0.7500000000 0.2581013770 8.3953291284 5.3798921652 10.6521666839 0.5930673436 0.7500000000 0.2277707150 3.8084934360 1.7932973884 9.3327048544 0.2697693908 0.2500000000 0.1993811005 10.4536641949 1.7932973884 9.1397101249 0.7378064490 0.2500000000 0.1955919056 0.0756318389 1.7932973884 6.8714886106 0.0064384851 0.2500000000 0.1466649296 6.9714005586 1.7932973884 6.1961489712 0.4920490021 0.2500000000 0.1325932810 0.0073823470 5.3798921652 4.2156444027 0.0012016987 0.7500000000 0.0899767010 7.1132437469 5.3798921652 3.6115988821 0.5016221177 0.7500000000 0.0774371463 3.3617864491 5.3798921652 1.2918911193 0.2370042631 0.7500000000 0.0277403292 10.8497352719 5.3798921652 1.2790586223 0.7644335146 0.7500000000 0.0278382647 9.8042004511 1.7932973884 34.7372277973 0.6961992760 0.2500000000 0.7418986230 5.6941943796 1.7932973884 36.1678667582 0.4069326564 0.2500000000 0.7722292850 10.2810300720 5.3798921652 37.4873285877 0.7302306092 0.7500000000 0.8006188995 3.6358593132 5.3798921652 37.6803233172 0.2621935510 0.7500000000 0.8044080944 -0.1831960650 5.3798921652 39.9815749960 -0.0064384851 0.7500000000 0.8533350704 7.1181229494 5.3798921652 40.6238844709 0.5079509979 0.7500000000 0.8674067190 -0.1149465731 1.7932973884 42.6374192039 -0.0012016987 0.2500000000 0.9100232990 6.9762797611 1.7932973884 43.2084345599 0.4983778823 0.2500000000 0.9225628537 10.7277370590 1.7932973884 45.5281423228 0.7629957369 0.2500000000 0.9722596708 3.2397882362 1.7932973884 45.5409748198 0.2355664854 0.2500000000 0.9721617353 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4426 -0.0000 0.0003 14.1971 0.0000 -0.1076 0.0000 0.8759 0.0000 0.0000 7.1732 -0.0000 0.0010 0.0000 0.1341 -0.0330 -0.0000 46.8531 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.19713 a2= 7.17319 a3= 46.85319 a.u. a = 90.00000 b = 90.26484 g = 90.00000 deg. axis angle 18.65905 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4426 -0.0000 0.0003 14.1971 0.0000 -0.1076 0.0000 0.8759 0.0000 0.0000 7.1732 -0.0000 0.0010 0.0000 0.1341 -0.0330 -0.0000 46.8531 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.285323057 5.379892165 12.082805645 0.000000000 2 8.395329128 5.379892165 10.652166684 0.000000000 3 3.808493436 1.793297388 9.332704854 0.000000000 4 10.453664195 1.793297388 9.139710125 0.000000000 5 0.075631839 1.793297388 6.871488611 0.000000000 6 6.971400559 1.793297388 6.196148971 0.000000000 7 0.007382347 5.379892165 4.215644403 0.000000000 8 7.113243747 5.379892165 3.611598882 0.000000000 9 3.361786449 5.379892165 1.291891119 0.000000000 10 10.849735272 5.379892165 1.279058622 0.000000000 11 9.804200451 1.793297388 34.737227797 0.000000000 12 5.694194380 1.793297388 36.167866758 0.000000000 13 10.281030072 5.379892165 37.487328588 0.000000000 14 3.635859313 5.379892165 37.680323317 0.000000000 15 -0.183196065 5.379892165 39.981574996 0.000000000 16 7.118122949 5.379892165 40.623884471 0.000000000 17 -0.114946573 1.793297388 42.637419204 0.000000000 18 6.976279761 1.793297388 43.208434560 0.000000000 19 10.727737059 1.793297388 45.528142323 0.000000000 20 3.239788236 1.793297388 45.540974820 0.000000000 === Symmetrized internal coordinates === 1 0.303800724 0.750000000 0.258101377 2 0.593067344 0.750000000 0.227770715 3 0.269769391 0.250000000 0.199381100 4 0.737806449 0.250000000 0.195591906 5 0.006438485 0.250000000 0.146664930 6 0.492049002 0.250000000 0.132593281 7 0.001201699 0.750000000 0.089976701 8 0.501622118 0.750000000 0.077437146 9 0.237004263 0.750000000 0.027740329 10 0.764433515 0.750000000 0.027838265 11 0.696199276 0.250000000 0.741898623 12 0.406932656 0.250000000 0.772229285 13 0.730230609 0.750000000 0.800618900 14 0.262193551 0.750000000 0.804408094 15 -0.006438485 0.750000000 0.853335070 16 0.507950998 0.750000000 0.867406719 17 -0.001201699 0.250000000 0.910023299 18 0.498377882 0.250000000 0.922562854 19 0.762995737 0.250000000 0.972259671 20 0.235566485 0.250000000 0.972161735 === Lattice parameters === a ,b ,c = 14.19712616 7.17318955 46.85318708 Bohr alpha,beta,gamma = 90.00000000 90.26483912 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 3.5866 0.0000 1.0000 0.0000 0.5000 -0.0000 -0.0000 -1.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 3.5866 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 60 KNXP,KNYP,KNZP = 19 10 60 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 60 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5175 41177 41177 !pwBS kgp_reduced = 41177 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 41177 !kgp = 41177 !kgp_reduced = 41177 !|| ista_kngp, iend_kngp = 1, 2059, mp_kngp = 2059, kngp = 41177 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 631 n_rGpv = 19 10 60 mmdim = 38 20 120 !pwBS: g_list size = 38 20 120 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 51661696 51456064 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 54783872 53492416 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1105 -0.3285 0.0668 -0.2500 -0.3750 0.5000 0.5000 2 -0.1105 -0.1095 0.0668 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5175 5175 6413 !# JJT(=sum(iba)) = 10310 MEAN GRV = 3.99989495 !# pwbs kg_gamma = 0 ! iba( 1) = 5135, nbase( 5135, 1) = 6413 ! iba( 2) = 5175, nbase( 5175, 2) = 5805 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2059, mp_kgpm = 2059, kgpm = 41177 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5135 <> !|| ik = 2 iba( 2) = 5175 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002001071150 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2001071150D-02 alf = 2.166667 aamin = 13.000000 ! kg = 41177 newldg = 13699 Ewald sum = 0.231340860449D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 14 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.88000 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 13 m_ES_WF_in_Rspace(1) 0.03200 42 3 4 15 m_ES_Vnonlocal_W 0.03200 8 4 5 11 betar_dot_Psi 0.02800 12 5 6 26 m_Force_term_drv_of_flmt 0.02300 1 6 7 2 m_PP_vanderbilt_type 0.01700 2 7 8 10 modified_gram_schmidt 0.01700 4 8 9 16 evolve_WFs_in_subspace 0.01500 2 9 10 4 m_PP_local_part 0.01100 1 10 11 12 energy_eigen_values 0.01000 4 11 12 22 m_CD_softpart 0.00700 1 12 13 23 m_CD_hardpart 0.00100 1 13 14 30 m_CD_wd_chgq 0.00100 1 14 <> ---- iteration(total, unitcell, ionic, elelctronic) = 979 15 1 1 ---- TOTAL ENERGY FOR 979 -TH ITER= -47.304389224357 edel = 0.313001D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.266915948410 HA= 228.951605760482 XC= -21.857626727153 LO= -554.601292929463 NL= 17.595148274627 EW= 231.340860448740 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1190, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 979) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06100 23.19 6 1 2 17 decide_correction_vector 0.05700 21.67 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 16.73 54 3 4 20 prepare_Hloc_phi 0.03900 14.83 6 4 5 15 m_ES_Vnonlocal_W 0.03600 13.69 8 5 6 11 betar_dot_Psi 0.02600 9.89 10 6 7 8 m_XC_cal_potential 0.02300 8.75 2 7 8 16 evolve_WFs_in_subspace 0.01600 6.08 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.56 6 9 10 22 m_CD_softpart 0.00800 3.04 1 10 Total cputime of ( 979 )-th iteration 0.26300 / 206.141 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 980 15 1 2 ---- TOTAL ENERGY FOR 980 -TH ITER= -76.183816077172 edel = -0.288794D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.658646828042 HA= 323.491483304426 XC= -24.237839241991 LO= -660.177954832845 NL= 20.740987416458 EW= 231.340860448740 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 225, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 981 15 1 3 ---- TOTAL ENERGY FOR 981 -TH ITER= -77.668815430322 edel = -0.148500D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.760866377038 HA= 325.815038507887 XC= -24.416171168718 LO= -661.871063935655 NL= 19.701654340387 EW= 231.340860448740 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 8, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 982 15 1 4 ---- TOTAL ENERGY FOR 982 -TH ITER= -78.134011106490 edel = -0.465196D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.291673891942 HA= 322.516584576785 XC= -24.306248951189 LO= -657.923692497735 NL= 18.946811424967 EW= 231.340860448740 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 983 15 1 5 ---- TOTAL ENERGY FOR 983 -TH ITER= -78.428559952906 edel = -0.294549D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.379324218068 HA= 317.393114759498 XC= -23.981439825441 LO= -651.219984899070 NL= 17.659565345298 EW= 231.340860448740 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 984 15 1 6 ---- TOTAL ENERGY FOR 984 -TH ITER= -78.461242493525 edel = -0.326825D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.381056255105 HA= 316.623550055729 XC= -23.980196497948 LO= -650.448623754066 NL= 17.622110998915 EW= 231.340860448740 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 985 15 1 7 ---- TOTAL ENERGY FOR 985 -TH ITER= -78.513155459863 edel = -0.519130D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.365736561475 HA= 314.683817123555 XC= -23.975161476087 LO= -648.443663921875 NL= 17.515255804330 EW= 231.340860448740 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 986 15 1 8 ---- TOTAL ENERGY FOR 986 -TH ITER= -78.524349555735 edel = -0.111941D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.342419213683 HA= 314.193231307039 XC= -23.966234574481 LO= -647.924600450128 NL= 17.489974499411 EW= 231.340860448740 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 987 15 1 9 ---- TOTAL ENERGY FOR 987 -TH ITER= -78.557671640879 edel = -0.333221D-01 : SOLVER = SUBMAT + RMM3 KI= 30.276311138618 HA= 312.421497656340 XC= -23.939964119988 LO= -646.138789754496 NL= 17.482412989906 EW= 231.340860448740 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 891, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 987) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03400 21.12 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02700 16.77 36 2 3 11 betar_dot_Psi 0.02400 14.91 10 3 4 8 m_XC_cal_potential 0.02300 14.29 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.32 2 5 6 10 modified_gram_schmidt 0.01400 8.70 2 6 7 22 m_CD_softpart 0.00700 4.35 1 7 8 12 energy_eigen_values 0.00500 3.11 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 10 25 m_CD_mix_pulay 0.00100 0.62 1 10 Total cputime of ( 987 )-th iteration 0.16100 / 208.128 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 988 15 1 10 ---- TOTAL ENERGY FOR 988 -TH ITER= -78.579577515988 edel = -0.219059D-01 : SOLVER = SUBMAT + RMM3 KI= 30.200498708598 HA= 310.499988993689 XC= -23.911694887735 LO= -644.147042273907 NL= 17.437811494627 EW= 231.340860448740 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1357, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 989 15 1 11 ---- TOTAL ENERGY FOR 989 -TH ITER= -78.596344921735 edel = -0.167674D-01 : SOLVER = SUBMAT + RMM3 KI= 30.165479862780 HA= 308.929193638011 XC= -23.899691043689 LO= -642.545003016556 NL= 17.412815188978 EW= 231.340860448740 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3787, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 990 15 1 12 ---- TOTAL ENERGY FOR 990 -TH ITER= -78.600000002263 edel = -0.365508D-02 : SOLVER = SUBMAT + RMM3 KI= 30.144817718250 HA= 307.290616315476 XC= -23.892111028846 LO= -640.888946369159 NL= 17.404762913275 EW= 231.340860448740 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3466, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 991 15 1 13 ---- TOTAL ENERGY FOR 991 -TH ITER= -78.602353351335 edel = -0.235335D-02 : SOLVER = SUBMAT + RMM3 KI= 30.142518189438 HA= 307.621760708037 XC= -23.889465071939 LO= -641.231887400041 NL= 17.413859774431 EW= 231.340860448740 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3722, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 992 15 1 14 ---- TOTAL ENERGY FOR 992 -TH ITER= -78.602289589315 edel = 0.637620D-04 : SOLVER = SUBMAT + RMM3 KI= 30.136453690231 HA= 307.731974332529 XC= -23.885850757705 LO= -641.338370795681 NL= 17.412643492572 EW= 231.340860448740 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3302, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 993 15 1 15 ---- TOTAL ENERGY FOR 993 -TH ITER= -78.603771693398 edel = -0.148210D-02 : SOLVER = SUBMAT + RMM3 KI= 30.118392270953 HA= 307.110482199667 XC= -23.880141379862 LO= -640.695027338623 NL= 17.401662105728 EW= 231.340860448740 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3322, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 994 15 1 16 ---- TOTAL ENERGY FOR 994 -TH ITER= -78.603911644028 edel = -0.139951D-03 : SOLVER = SUBMAT + RMM3 KI= 30.105999353922 HA= 307.116255115541 XC= -23.875247292896 LO= -640.685237889591 NL= 17.393458620256 EW= 231.340860448740 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 245, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 995 15 1 17 ---- TOTAL ENERGY FOR 995 -TH ITER= -78.603829659840 edel = 0.819842D-04 : SOLVER = SUBMAT + RMM3 KI= 30.097491658747 HA= 307.135310310472 XC= -23.872300890212 LO= -640.696065484944 NL= 17.390874297358 EW= 231.340860448740 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 996 15 1 18 ---- TOTAL ENERGY FOR 996 -TH ITER= -78.604054438984 edel = -0.224779D-03 : SOLVER = SUBMAT + RMM3 KI= 30.088907471032 HA= 306.897943824066 XC= -23.869053828398 LO= -640.448928299348 NL= 17.386215944923 EW= 231.340860448740 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 997 15 1 19 ---- TOTAL ENERGY FOR 997 -TH ITER= -78.604398798408 edel = -0.344359D-03 : SOLVER = SUBMAT + RMM3 KI= 30.092104172909 HA= 306.775722482210 XC= -23.870280300844 LO= -640.331213134605 NL= 17.388407533183 EW= 231.340860448740 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 998 15 1 20 ---- TOTAL ENERGY FOR 998 -TH ITER= -78.604429460741 edel = -0.306623D-04 : SOLVER = SUBMAT + RMM3 KI= 30.090010978133 HA= 306.622746532589 XC= -23.869415328560 LO= -640.175087130991 NL= 17.386455039348 EW= 231.340860448740 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 998) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03400 19.88 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02700 15.79 36 2 3 11 betar_dot_Psi 0.02600 15.20 10 3 4 8 m_XC_cal_potential 0.02500 14.62 2 4 5 10 modified_gram_schmidt 0.02100 12.28 2 5 6 16 evolve_WFs_in_subspace 0.01500 8.77 2 6 7 22 m_CD_softpart 0.00700 4.09 1 7 8 12 energy_eigen_values 0.00500 2.92 2 8 9 23 m_CD_hardpart 0.00100 0.58 1 9 10 25 m_CD_mix_pulay 0.00100 0.58 1 10 Total cputime of ( 998 )-th iteration 0.17100 / 209.917 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 999 15 1 21 ---- TOTAL ENERGY FOR 999 -TH ITER= -78.604444347145 edel = -0.148864D-04 : SOLVER = SUBMAT + RMM3 KI= 30.090258146279 HA= 306.646427599462 XC= -23.869555557633 LO= -640.199154113686 NL= 17.386719129693 EW= 231.340860448740 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 999) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 20.37 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02900 17.90 36 2 3 11 betar_dot_Psi 0.02600 16.05 10 3 4 8 m_XC_cal_potential 0.02400 14.81 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.26 2 5 6 10 modified_gram_schmidt 0.01400 8.64 2 6 7 22 m_CD_softpart 0.00700 4.32 1 7 8 12 energy_eigen_values 0.00500 3.09 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 10 25 m_CD_mix_pulay 0.00100 0.62 1 10 Total cputime of ( 999 )-th iteration 0.16200 / 210.079 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1000 15 1 22 ---- TOTAL ENERGY FOR 1000 -TH ITER= -78.604448130604 edel = -0.378346D-05 : SOLVER = SUBMAT + RMM3 KI= 30.089838451132 HA= 306.648195413134 XC= -23.869365697973 LO= -640.200505320327 NL= 17.386528574690 EW= 231.340860448740 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1001 15 1 23 ---- TOTAL ENERGY FOR 1001 -TH ITER= -78.604448170700 edel = -0.400953D-07 : SOLVER = SUBMAT + RMM3 KI= 30.089659155272 HA= 306.641080528504 XC= -23.869292159435 LO= -640.193177717996 NL= 17.386421574216 EW= 231.340860448740 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1002 15 1 24 ---- TOTAL ENERGY FOR 1002 -TH ITER= -78.604449830225 edel = -0.165953D-05 : SOLVER = SUBMAT + RMM3 KI= 30.089717014395 HA= 306.662106185952 XC= -23.869306079301 LO= -640.214283101496 NL= 17.386455701485 EW= 231.340860448740 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1003 15 1 25 ---- TOTAL ENERGY FOR 1003 -TH ITER= -78.604449983985 edel = -0.153760D-06 : SOLVER = SUBMAT + RMM3 KI= 30.089702886186 HA= 306.669156169603 XC= -23.869295502360 LO= -640.221337757969 NL= 17.386463771816 EW= 231.340860448740 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1004 15 1 26 ---- TOTAL ENERGY FOR 1004 -TH ITER= -78.604450131997 edel = -0.148012D-06 : SOLVER = SUBMAT + RMM3 KI= 30.089595889838 HA= 306.665137370176 XC= -23.869254850997 LO= -640.217198612842 NL= 17.386409623089 EW= 231.340860448740 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1005 15 1 27 ---- TOTAL ENERGY FOR 1005 -TH ITER= -78.604450191813 edel = -0.598159D-07 : SOLVER = SUBMAT + RMM3 KI= 30.089592489684 HA= 306.664754369025 XC= -23.869251766453 LO= -640.216819928868 NL= 17.386414196059 EW= 231.340860448740 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1006 15 1 28 ---- TOTAL ENERGY FOR 1006 -TH ITER= -78.604450221157 edel = -0.293444D-07 : SOLVER = SUBMAT + RMM3 KI= 30.089570169863 HA= 306.663646390293 XC= -23.869242733307 LO= -640.215683290187 NL= 17.386398793441 EW= 231.340860448740 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1007 15 1 29 ---- TOTAL ENERGY FOR 1007 -TH ITER= -78.604450237582 edel = -0.164253D-07 : SOLVER = SUBMAT + RMM3 KI= 30.089563960129 HA= 306.663026928150 XC= -23.869239746515 LO= -640.215062161020 NL= 17.386400332934 EW= 231.340860448740 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1008 15 1 30 ---- TOTAL ENERGY FOR 1008 -TH ITER= -78.604450248324 edel = -0.107417D-07 : SOLVER = SUBMAT + RMM3 KI= 30.089561257528 HA= 306.661712228645 XC= -23.869238913708 LO= -640.213745536605 NL= 17.386400267076 EW= 231.340860448740 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1009 15 1 31 ---- TOTAL ENERGY FOR 1009 -TH ITER= -78.604450251760 edel = -0.343570D-08 : SOLVER = SUBMAT + RMM3 KI= 30.089561810483 HA= 306.661677425150 XC= -23.869239124981 LO= -640.213712151428 NL= 17.386401340276 EW= 231.340860448740 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1010 15 1 32 ---- TOTAL ENERGY FOR 1010 -TH ITER= -78.604450248243 edel = 0.351639D-08 : SOLVER = SUBMAT + RMM3 KI= 30.089556561497 HA= 306.661972884163 XC= -23.869236937171 LO= -640.214001129416 NL= 17.386397923945 EW= 231.340860448740 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1011 15 1 33 ---- TOTAL ENERGY FOR 1011 -TH ITER= -78.604450249465 edel = -0.122148D-08 : SOLVER = SUBMAT + RMM3 KI= 30.089552927759 HA= 306.662315930178 XC= -23.869235785404 LO= -640.214342306569 NL= 17.386398535832 EW= 231.340860448740 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1221D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.101469863060D-02 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 1011 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.285323 5.379892 12.082806 -0.000351 0.000000 0.000952 0.001015 !forc 2 11 9.804200 1.793297 34.737228 0.000351 0.000000 -0.000952 0.001015 !forc 3 2 8.395329 5.379892 10.652167 -0.000097 0.000000 0.000798 0.000804 !forc 4 12 5.694194 1.793297 36.167867 0.000097 0.000000 -0.000798 0.000804 !forc 5 4 10.453664 1.793297 9.139710 0.000101 0.000000 0.000711 0.000719 !forc 6 14 3.635859 5.379892 37.680323 -0.000101 0.000000 -0.000711 0.000719 !forc 7 13 10.281030 5.379892 37.487329 -0.000016 0.000000 -0.000663 0.000663 !forc 8 3 3.808493 1.793297 9.332705 0.000016 0.000000 0.000663 0.000663 !forc 9 6 6.971401 1.793297 6.196149 0.000058 0.000000 0.000470 0.000474 !forc 10 16 7.118123 5.379892 40.623884 -0.000058 0.000000 -0.000470 0.000474 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 41177 newldg = 13699 Ewald sum = 0.231148306925D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 1011) >> no id subroutine name time(sec) r(%) count no(2) 1 8 m_XC_cal_potential 0.03500 16.67 3 1 2 15 m_ES_Vnonlocal_W 0.03400 16.19 8 2 3 13 m_ES_WF_in_Rspace(1) 0.03300 15.71 42 3 4 11 betar_dot_Psi 0.03000 14.29 12 4 5 10 modified_gram_schmidt 0.01700 8.10 4 5 6 26 m_Force_term_drv_of_flmt 0.01600 7.62 1 6 7 16 evolve_WFs_in_subspace 0.01500 7.14 2 7 8 12 energy_eigen_values 0.01200 5.71 4 8 9 22 m_CD_softpart 0.00700 3.33 1 9 10 23 m_CD_hardpart 0.00100 0.48 1 10 Total cputime of ( 1011 )-th iteration 0.21000 / 212.075 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1012 15 2 1 ---- TOTAL ENERGY FOR 1012 -TH ITER= -78.604471875853 edel = -0.216264D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.085812306721 HA= 306.471368684178 XC= -23.867709301715 LO= -639.827404994647 NL= 17.385154504139 EW= 231.148306925471 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 1012) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06200 23.75 6 1 2 17 decide_correction_vector 0.05700 21.84 6 2 3 13 m_ES_WF_in_Rspace(1) 0.03900 14.94 54 3 4 20 prepare_Hloc_phi 0.03900 14.94 6 4 5 15 m_ES_Vnonlocal_W 0.03700 14.18 8 5 6 8 m_XC_cal_potential 0.02400 9.20 2 6 7 11 betar_dot_Psi 0.02300 8.81 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.75 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.60 6 9 10 22 m_CD_softpart 0.00700 2.68 1 10 Total cputime of ( 1012 )-th iteration 0.26100 / 212.336 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1013 15 2 2 ---- TOTAL ENERGY FOR 1013 -TH ITER= -78.604471968804 edel = -0.929510D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.085745015790 HA= 306.463135927869 XC= -23.867687040370 LO= -639.819285641245 NL= 17.385312843680 EW= 231.148306925471 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1014 15 2 3 ---- TOTAL ENERGY FOR 1014 -TH ITER= -78.604472052768 edel = -0.839638D-07 : SOLVER = SUBMAT + RMM3 KI= 30.085818784455 HA= 306.465037881121 XC= -23.867715782200 LO= -639.821291806061 NL= 17.385371944446 EW= 231.148306925471 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 8 Subroutines ( 1014) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 20.50 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02800 17.39 36 2 3 11 betar_dot_Psi 0.02600 16.15 10 3 4 8 m_XC_cal_potential 0.02400 14.91 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.32 2 5 6 10 modified_gram_schmidt 0.01400 8.70 2 6 7 22 m_CD_softpart 0.00700 4.35 1 7 8 12 energy_eigen_values 0.00500 3.11 2 8 Total cputime of ( 1014 )-th iteration 0.16100 / 212.758 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1015 15 2 4 ---- TOTAL ENERGY FOR 1015 -TH ITER= -78.604472110368 edel = -0.576005D-07 : SOLVER = SUBMAT + RMM3 KI= 30.085883201478 HA= 306.467461269107 XC= -23.867738527345 LO= -639.823786571918 NL= 17.385401592838 EW= 231.148306925471 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1016 15 2 5 ---- TOTAL ENERGY FOR 1016 -TH ITER= -78.604472150210 edel = -0.398418D-07 : SOLVER = SUBMAT + RMM3 KI= 30.085977760053 HA= 306.471819602669 XC= -23.867772771876 LO= -639.828272234078 NL= 17.385468567551 EW= 231.148306925471 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1017 15 2 6 ---- TOTAL ENERGY FOR 1017 -TH ITER= -78.604472152220 edel = -0.201025D-08 : SOLVER = SUBMAT + RMM3 KI= 30.085975351867 HA= 306.471793091685 XC= -23.867771109477 LO= -639.828243024516 NL= 17.385466612749 EW= 231.148306925471 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1018 15 2 7 ---- TOTAL ENERGY FOR 1018 -TH ITER= -78.604472152577 edel = -0.356593D-09 : SOLVER = SUBMAT + RMM3 KI= 30.085980748573 HA= 306.471950118516 XC= -23.867772710407 LO= -639.828410788345 NL= 17.385473553615 EW= 231.148306925471 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.3566D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.918277846737D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 1018 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.284096 5.379892 12.086138 -0.000271 0.000000 0.000877 0.000918 !forc 2 11 9.805428 1.793297 34.733895 0.000271 0.000000 -0.000877 0.000918 !forc 3 2 8.394990 5.379892 10.654960 -0.000131 0.000000 0.000776 0.000787 !forc 4 12 5.694534 1.793297 36.165074 0.000131 0.000000 -0.000776 0.000787 !forc 5 4 10.454016 1.793297 9.142200 0.000046 0.000000 0.000677 0.000679 !forc 6 14 3.635508 5.379892 37.677833 -0.000046 0.000000 -0.000677 0.000679 !forc 7 13 10.280974 5.379892 37.485010 -0.000012 0.000000 -0.000627 0.000627 !forc 8 3 3.808549 1.793297 9.335024 0.000012 0.000000 0.000627 0.000627 !forc 9 6 6.971602 1.793297 6.197795 0.000062 0.000000 0.000509 0.000513 !forc 10 16 7.117921 5.379892 40.622239 -0.000062 0.000000 -0.000509 0.000513 STRESS TENSOR KI 0.0041798402 0.0000000000 0.0000084645 0.0000000000 0.0041959789 0.0000000000 0.0000084645 0.0000000000 0.0042351053 STRESS TENSOR G1 -0.0004133556 -0.0000000000 -0.0000044992 -0.0000000000 -0.0004117833 -0.0000000000 -0.0000044992 -0.0000000000 -0.0004225196 STRESS TENSOR G2 0.0002930750 0.0000000000 0.0000029845 0.0000000000 0.0002930458 0.0000000000 0.0000029845 0.0000000000 0.0002985360 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014122832 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014122832 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014122832 STRESS TENSOR XC -0.0015325638 -0.0000000000 -0.0000015147 -0.0000000000 -0.0015310207 -0.0000000000 -0.0000015147 -0.0000000000 -0.0015362668 STRESS TENSOR LO -0.1297357806 -0.0000000000 0.0012959733 -0.0000000000 -0.1316345498 0.0000000000 0.0012959733 0.0000000000 0.1253955566 STRESS TENSOR HA 0.0627448277 0.0000000000 -0.0004636638 0.0000000000 0.0635369173 -0.0000000000 -0.0004636638 -0.0000000000 -0.0620510370 STRESS TENSOR NL 0.0051082914 0.0000000000 -0.0000524367 0.0000000000 0.0051133904 0.0000000000 -0.0000524367 0.0000000000 0.0050838438 STRESS TENSOR EW 0.0592446051 0.0000000000 -0.0007877659 0.0000000000 0.0603305581 -0.0000000000 -0.0007877659 -0.0000000000 -0.0711307757 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000092201 -0.0000000000 -0.0000009433 -0.0000000000 0.0000112742 -0.0000000000 -0.0000009433 -0.0000000000 -0.0000035738 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000092201 -0.0000000000 -0.0000009433 -0.0000000000 0.0000112742 -0.0000000000 -0.0000009433 -0.0000000000 -0.0000035738 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.28409589 5.37989217 12.08613834 0.3037148 0.7500000 0.2581724 !ion 2 8.39498978 5.37989217 10.65495978 0.5930439 0.7500000 0.2278303 !ion 3 3.80854948 1.79329739 9.33502388 0.2697737 0.2500000 0.1994306 !ion 4 10.45401597 1.79329739 9.14220015 0.7378316 0.2500000 0.1956451 !ion 5 0.07571398 1.79329739 6.87280668 0.0064445 0.2500000 0.1466931 !ion 6 6.97160240 1.79329739 6.19779483 0.4920635 0.2500000 0.1326284 !ion 7 0.00744779 5.37989217 4.21665707 0.0012065 0.7500000 0.0899983 !ion 8 7.11334603 5.37989217 3.61277918 0.5016295 0.7500000 0.0774623 !ion 9 3.36166498 5.37989217 1.29212904 0.2369957 0.7500000 0.0277454 !ion 10 10.84977727 5.37989217 1.27922566 0.7644365 0.7500000 0.0278418 !ion 11 9.80542762 1.79329739 34.73389511 0.6962852 0.2500000 0.7418276 !ion 12 5.69453373 1.79329739 36.16507366 0.4069561 0.2500000 0.7721697 !ion 13 10.28097403 5.37989217 37.48500956 0.7302263 0.7500000 0.8005694 !ion 14 3.63550754 5.37989217 37.67783329 0.2621684 0.7500000 0.8043549 !ion 15 -0.18327821 5.37989217 39.98025692 -0.0064445 0.7500000 0.8533069 !ion 16 7.11792111 5.37989217 40.62223862 0.5079365 0.7500000 0.8673716 !ion 17 -0.11501201 1.79329739 42.63640653 -0.0012065 0.2500000 0.9100017 !ion 18 6.97617748 1.79329739 43.20725427 0.4983705 0.2500000 0.9225377 !ion 19 10.72785853 1.79329739 45.52790441 0.7630043 0.2500000 0.9722546 !ion 20 3.23974624 1.79329739 45.54080778 0.2355635 0.2500000 0.9721582 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05199114 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.002970 0.012806 0.019781 0.067662 0.078954 0.095108 ik = 2 0.026481 0.038644 0.045467 0.095816 0.097364 0.127208 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.03400 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02600 36 3 4 11 betar_dot_Psi 0.02500 10 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01500 2 6 7 10 modified_gram_schmidt 0.01400 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00500 2 9 10 28 m_Force_term_Elocal_and_Epc 0.00100 1 10 11 30 m_CD_wd_chgq 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303715 0.750000 0.258172 4.2841 5.3799 12.0861 1 1 1 !** 2 0.593044 0.750000 0.227830 8.3950 5.3799 10.6550 1 1 1 !** 3 0.269774 0.250000 0.199431 3.8085 1.7933 9.3350 1 1 1 !** 4 0.737832 0.250000 0.195645 10.4540 1.7933 9.1422 1 1 1 !** 5 0.006444 0.250000 0.146693 0.0757 1.7933 6.8728 1 1 1 !** 6 0.492063 0.250000 0.132628 6.9716 1.7933 6.1978 1 1 1 !** 7 0.001206 0.750000 0.089998 0.0074 5.3799 4.2167 1 1 1 !** 8 0.501630 0.750000 0.077462 7.1133 5.3799 3.6128 1 1 1 !** 9 0.236996 0.750000 0.027745 3.3617 5.3799 1.2921 1 1 1 !** 10 0.764436 0.750000 0.027842 10.8498 5.3799 1.2792 1 1 1 !** 11 0.696285 0.250000 0.741828 9.8054 1.7933 34.7339 1 1 1 !** 12 0.406956 0.250000 0.772170 5.6945 1.7933 36.1651 1 1 1 !** 13 0.730226 0.750000 0.800569 10.2810 5.3799 37.4850 1 1 1 !** 14 0.262168 0.750000 0.804355 3.6355 5.3799 37.6778 1 1 1 !** 15 -0.006444 0.750000 0.853307 -0.1833 5.3799 39.9803 1 1 1 !** 16 0.507937 0.750000 0.867372 7.1179 5.3799 40.6222 1 1 1 !** 17 -0.001206 0.250000 0.910002 -0.1150 1.7933 42.6364 1 1 1 !** 18 0.498370 0.250000 0.922538 6.9762 1.7933 43.2073 1 1 1 !** 19 0.763004 0.250000 0.972255 10.7279 1.7933 45.5279 1 1 1 !** 20 0.235564 0.250000 0.972158 3.2397 1.7933 45.5408 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.1970877341 0.0000000000 -0.0330301645 b_vector 0.0000000000 7.1731895536 -0.0000000000 c_vector -0.1075642261 -0.0000000000 46.8530636066 -- stress tensor obtained from iteration_unit_cell 15 -- 0.0000092201 -0.0000000000 -0.0000009433 -0.0000000000 0.0000112742 -0.0000000000 -0.0000009433 -0.0000000000 -0.0000035738 -- current cps and pos -- 4.2840958929 5.3798921652 12.0861383362 0.3037148247 0.7500000000 0.2581724471 8.3949897779 5.3798921652 10.6549597789 0.5930438923 0.7500000000 0.2278303124 3.8085494775 1.7932973884 9.3350238790 0.2697737133 0.2500000000 0.1994305992 10.4540159700 1.7932973884 9.1422001518 0.7378316297 0.2500000000 0.1956450688 0.0757139832 1.7932973884 6.8728066844 0.0064444843 0.2500000000 0.1466930659 6.9716024017 1.7932973884 6.1977948262 0.4920634855 0.2500000000 0.1326284193 0.0074477878 5.3798921652 4.2166570737 0.0012064719 0.7500000000 0.0899983181 7.1133460305 5.3798921652 3.6127791760 0.5016295131 0.7500000000 0.0774623430 3.3616649780 5.3798921652 1.2921290354 0.2369957454 0.7500000000 0.0277454011 10.8497772658 5.3798921652 1.2792256605 0.7644364995 0.7500000000 0.0278418320 9.8054276151 1.7932973884 34.7338951059 0.6962851753 0.2500000000 0.7418275529 5.6945337301 1.7932973884 36.1650736632 0.4069561077 0.2500000000 0.7721696876 10.2809740305 5.3798921652 37.4850095631 0.7302262867 0.7500000000 0.8005694008 3.6355075380 5.3798921652 37.6778332903 0.2621683703 0.7500000000 0.8043549312 -0.1832782093 5.3798921652 39.9802569221 -0.0064444843 0.7500000000 0.8533069341 7.1179211063 5.3798921652 40.6222386159 0.5079365145 0.7500000000 0.8673715807 -0.1150120139 1.7932973884 42.6364065329 -0.0012064719 0.2500000000 0.9100016819 6.9761774775 1.7932973884 43.2072542661 0.4983704869 0.2500000000 0.9225376570 10.7278585301 1.7932973884 45.5279044067 0.7630042546 0.2500000000 0.9722545989 3.2397462422 1.7932973884 45.5408077816 0.2355635005 0.2500000000 0.9721581680 -- max. stress : 0.0000112742 -- -- force acting on the unit cell -- a_vector 0.0001309301 0.0000000000 -0.0000132736 b_vector 0.0000000000 0.0000808721 0.0000000000 c_vector -0.0000451867 -0.0000000000 -0.0001673431 -- BFGS force acting on the unit cell -- a_vector -0.0030307184 0.0000000000 -0.0006285796 b_vector 0.0000000000 -0.0002500662 -0.0000000000 c_vector -0.0020687607 0.0000000000 -0.0075435752 max: 0.0075435752 -- new lattice -- a_vector 14.1940570157 0.0000000000 -0.0336587441 b_vector 0.0000000000 7.1729394874 -0.0000000000 c_vector -0.1096329868 -0.0000000000 46.8455200314 -- new cps and pos -- 4.2826413218 5.3797046156 12.0839998840 0.3037148247 0.7500000000 0.2581724471 8.3927211025 5.3797046156 10.6528683485 0.5930438923 0.7500000000 0.2278303124 3.8073192952 1.7932348719 9.3333498850 0.2697737133 0.2500000000 0.1994305992 10.4513750673 1.7932348719 9.1402605026 0.7378316297 0.2500000000 0.1956450688 0.0753909790 1.7932348719 6.8716960434 0.0064444843 0.2500000000 0.1466930659 6.9698367194 1.7932348719 6.1964850327 0.4920634855 0.2500000000 0.1326284193 0.0072579464 5.3797046156 4.2159774062 0.0012064719 0.7500000000 0.0899983181 7.1116654817 5.3797046156 3.6118795190 0.5016295131 0.7500000000 0.0774623430 3.3608893120 5.3797046156 1.2917707652 0.2369957454 0.7500000000 0.0277454011 10.8474028759 5.3797046156 1.2785351244 0.7644364995 0.7500000000 0.0278418320 9.8017827071 1.7932348719 34.7278614033 0.6962851753 0.2500000000 0.7418275529 5.6917029265 1.7932348719 36.1589929388 0.4069561077 0.2500000000 0.7721696876 10.2771047338 5.3797046156 37.4785114023 0.7302262867 0.7500000000 0.8005694008 3.6330489616 5.3797046156 37.6716007847 0.2621683703 0.7500000000 0.8043549312 -0.1850239657 5.3797046156 39.9738239880 -0.0064444843 0.7500000000 0.8533069341 7.1145873096 5.3797046156 40.6153762546 0.5079365145 0.7500000000 0.8673715807 -0.1168909331 1.7932348719 42.6295426251 -0.0012064719 0.2500000000 0.9100016819 6.9727585473 1.7932348719 43.1999817684 0.4983704869 0.2500000000 0.9225376570 10.7235347170 1.7932348719 45.5200905221 0.7630042546 0.2500000000 0.9722545989 3.2370211530 1.7932348719 45.5333261629 0.2355635005 0.2500000000 0.9721581680 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4427 -0.0000 0.0003 14.1941 0.0000 -0.1096 0.0000 0.8760 0.0000 0.0000 7.1729 -0.0000 0.0010 0.0000 0.1341 -0.0337 -0.0000 46.8455 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.19410 a2= 7.17294 a3= 46.84565 a.u. a = 90.00000 b = 90.26996 g = 90.00000 deg. axis angle 18.65696 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4427 -0.0000 0.0003 14.1941 0.0000 -0.1096 0.0000 0.8760 0.0000 0.0000 7.1729 -0.0000 0.0010 0.0000 0.1341 -0.0337 -0.0000 46.8455 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.282641322 5.379704616 12.083999884 0.000000000 2 8.392721102 5.379704616 10.652868349 0.000000000 3 3.807319295 1.793234872 9.333349885 0.000000000 4 10.451375067 1.793234872 9.140260503 0.000000000 5 0.075390979 1.793234872 6.871696043 0.000000000 6 6.969836719 1.793234872 6.196485033 0.000000000 7 0.007257946 5.379704616 4.215977406 0.000000000 8 7.111665482 5.379704616 3.611879519 0.000000000 9 3.360889312 5.379704616 1.291770765 0.000000000 10 10.847402876 5.379704616 1.278535124 0.000000000 11 9.801782707 1.793234872 34.727861403 0.000000000 12 5.691702926 1.793234872 36.158992939 0.000000000 13 10.277104734 5.379704616 37.478511402 0.000000000 14 3.633048962 5.379704616 37.671600785 0.000000000 15 -0.185023966 5.379704616 39.973823988 0.000000000 16 7.114587310 5.379704616 40.615376255 0.000000000 17 -0.116890933 1.793234872 42.629542625 0.000000000 18 6.972758547 1.793234872 43.199981768 0.000000000 19 10.723534717 1.793234872 45.520090522 0.000000000 20 3.237021153 1.793234872 45.533326163 0.000000000 === Symmetrized internal coordinates === 1 0.303714825 0.750000000 0.258172447 2 0.593043892 0.750000000 0.227830312 3 0.269773713 0.250000000 0.199430599 4 0.737831630 0.250000000 0.195645069 5 0.006444484 0.250000000 0.146693066 6 0.492063486 0.250000000 0.132628419 7 0.001206472 0.750000000 0.089998318 8 0.501629513 0.750000000 0.077462343 9 0.236995745 0.750000000 0.027745401 10 0.764436500 0.750000000 0.027841832 11 0.696285175 0.250000000 0.741827553 12 0.406956108 0.250000000 0.772169688 13 0.730226287 0.750000000 0.800569401 14 0.262168370 0.750000000 0.804354931 15 -0.006444484 0.750000000 0.853306934 16 0.507936514 0.750000000 0.867371581 17 -0.001206472 0.250000000 0.910001682 18 0.498370487 0.250000000 0.922537657 19 0.763004255 0.250000000 0.972254599 20 0.235563500 0.250000000 0.972158168 === Lattice parameters === a ,b ,c = 14.19409692 7.17293949 46.84564832 Bohr alpha,beta,gamma = 90.00000000 90.26995632 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 3.5865 0.0000 1.0000 0.0000 0.5000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 3.5865 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 60 KNXP,KNYP,KNZP = 19 10 60 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 60 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5173 41169 41169 !pwBS kgp_reduced = 41169 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 41169 !kgp = 41169 !kgp_reduced = 41169 !|| ista_kngp, iend_kngp = 1, 2059, mp_kngp = 2059, kngp = 41169 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 632 n_rGpv = 19 10 60 mmdim = 38 20 120 !pwBS: g_list size = 38 20 120 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 51597824 62692032 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 62692160 63391744 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1105 -0.3285 0.0668 -0.2500 -0.3750 0.5000 0.5000 2 -0.1105 -0.1095 0.0668 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5174 5174 6409 !# JJT(=sum(iba)) = 10308 MEAN GRV = 3.99965863 !# pwbs kg_gamma = 0 ! iba( 1) = 5134, nbase( 5134, 1) = 6409 ! iba( 2) = 5174, nbase( 5174, 2) = 5805 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2059, mp_kgpm = 2059, kgpm = 41169 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5134 <> !|| ik = 2 iba( 2) = 5174 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002001890928 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2001890928D-02 alf = 2.166667 aamin = 13.000000 ! kg = 41169 newldg = 13691 Ewald sum = 0.231163703776D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 14 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.87800 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 15 m_ES_Vnonlocal_W 0.03400 8 3 4 13 m_ES_WF_in_Rspace(1) 0.03200 42 4 5 11 betar_dot_Psi 0.03200 12 5 6 2 m_PP_vanderbilt_type 0.01700 2 6 7 10 modified_gram_schmidt 0.01600 4 7 8 26 m_Force_term_drv_of_flmt 0.01600 1 8 9 16 evolve_WFs_in_subspace 0.01500 2 9 10 4 m_PP_local_part 0.01100 1 10 11 12 energy_eigen_values 0.01100 4 11 12 22 m_CD_softpart 0.00700 1 12 13 28 m_Force_term_Elocal_and_Epc 0.00100 1 13 14 30 m_CD_wd_chgq 0.00100 1 14 <> ---- iteration(total, unitcell, ionic, elelctronic) = 1019 16 1 1 ---- TOTAL ENERGY FOR 1019 -TH ITER= -47.993309896379 edel = 0.306112D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.681326883423 HA= 234.293548777197 XC= -21.908499785461 LO= -560.681584454054 NL= 17.458194906742 EW= 231.163703775774 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1118, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 1019) >> no id subroutine name time(sec) r(%) count no(2) 1 17 decide_correction_vector 0.05600 21.54 6 1 2 21 evolve_WFs_in_subspace 0.05600 21.54 6 2 3 15 m_ES_Vnonlocal_W 0.04400 16.92 8 3 4 20 prepare_Hloc_phi 0.04000 15.38 6 4 5 13 m_ES_WF_in_Rspace(1) 0.03900 15.00 54 5 6 11 betar_dot_Psi 0.03200 12.31 10 6 7 8 m_XC_cal_potential 0.02400 9.23 2 7 8 16 evolve_WFs_in_subspace 0.01200 4.62 2 8 9 22 m_CD_softpart 0.00800 3.08 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.31 6 10 Total cputime of ( 1019 )-th iteration 0.26000 / 214.753 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1020 16 1 2 ---- TOTAL ENERGY FOR 1020 -TH ITER= -75.699912876242 edel = -0.277066D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.827090458407 HA= 331.603187987771 XC= -24.304508629712 LO= -667.729292353045 NL= 20.740320040551 EW= 231.163703775774 PC= 0.000000000000 EN= -0.000414155988 PHYSICALLY CORRECT ENERGY = -75.699705798248 ### Warning(4202): Number of <> = 143, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 1020) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06600 24.44 6 1 2 17 decide_correction_vector 0.05800 21.48 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 15.56 54 3 4 15 m_ES_Vnonlocal_W 0.04200 15.56 8 4 5 20 prepare_Hloc_phi 0.03900 14.44 6 5 6 11 betar_dot_Psi 0.03100 11.48 10 6 7 8 m_XC_cal_potential 0.02200 8.15 2 7 8 16 evolve_WFs_in_subspace 0.01300 4.81 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00900 3.33 6 9 10 22 m_CD_softpart 0.00800 2.96 1 10 Total cputime of ( 1020 )-th iteration 0.27000 / 215.024 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1021 16 1 3 ---- TOTAL ENERGY FOR 1021 -TH ITER= -77.658798149693 edel = -0.195889D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.745275401107 HA= 325.589061514057 XC= -24.404804079912 LO= -661.445544730421 NL= 19.693509969702 EW= 231.163703775774 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 1021) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.31 6 1 2 17 decide_correction_vector 0.05600 21.54 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 16.92 54 3 4 15 m_ES_Vnonlocal_W 0.04200 16.15 8 4 5 20 prepare_Hloc_phi 0.04000 15.38 6 5 6 11 betar_dot_Psi 0.03100 11.92 10 6 7 8 m_XC_cal_potential 0.02200 8.46 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.00 2 8 9 22 m_CD_softpart 0.00800 3.08 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.69 6 10 Total cputime of ( 1021 )-th iteration 0.26000 / 215.284 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1022 16 1 4 ---- TOTAL ENERGY FOR 1022 -TH ITER= -78.204550436411 edel = -0.545752D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.257617167841 HA= 320.231502342936 XC= -24.292912692840 LO= -655.503214185636 NL= 18.938753155513 EW= 231.163703775774 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1023 16 1 5 ---- TOTAL ENERGY FOR 1023 -TH ITER= -78.449287117837 edel = -0.244737D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.399256021408 HA= 316.524808224201 XC= -23.987130849040 LO= -650.237006293244 NL= 17.687082003064 EW= 231.163703775774 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1024 16 1 6 ---- TOTAL ENERGY FOR 1024 -TH ITER= -78.479309176992 edel = -0.300221D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.364899415458 HA= 315.783379859937 XC= -23.973662570129 LO= -649.424813376077 NL= 17.607183718045 EW= 231.163703775774 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1025 16 1 7 ---- TOTAL ENERGY FOR 1025 -TH ITER= -78.515903485936 edel = -0.365943D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.356716914766 HA= 314.370218924754 XC= -23.972511528704 LO= -647.948015578931 NL= 17.513984006405 EW= 231.163703775774 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1026 16 1 8 ---- TOTAL ENERGY FOR 1026 -TH ITER= -78.528933828644 edel = -0.130303D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.316627106297 HA= 313.810273893557 XC= -23.957459682949 LO= -647.334530923110 NL= 17.472452001788 EW= 231.163703775774 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 604, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1027 16 1 9 ---- TOTAL ENERGY FOR 1027 -TH ITER= -78.579298577265 edel = -0.503647D-01 : SOLVER = SUBMAT + RMM3 KI= 30.205965950534 HA= 310.494389151368 XC= -23.914250129495 LO= -643.952804577497 NL= 17.423697252052 EW= 231.163703775774 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1439, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 1027) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.47 8 1 2 11 betar_dot_Psi 0.03000 18.63 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 18.01 36 3 4 8 m_XC_cal_potential 0.02400 14.91 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.07 2 5 6 22 m_CD_softpart 0.00700 4.35 1 6 7 12 energy_eigen_values 0.00500 3.11 2 7 8 10 modified_gram_schmidt 0.00300 1.86 2 8 9 25 m_CD_mix_pulay 0.00100 0.62 1 9 Total cputime of ( 1027 )-th iteration 0.16100 / 216.746 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1028 16 1 10 ---- TOTAL ENERGY FOR 1028 -TH ITER= -78.589595785589 edel = -0.102972D-01 : SOLVER = SUBMAT + RMM3 KI= 30.163013707008 HA= 309.218960146264 XC= -23.898670648819 LO= -642.644584034536 NL= 17.407981268720 EW= 231.163703775774 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 134, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1029 16 1 11 ---- TOTAL ENERGY FOR 1029 -TH ITER= -78.588708156075 edel = 0.887630D-03 : SOLVER = SUBMAT + RMM3 KI= 30.189028097681 HA= 309.785134649970 XC= -23.908820626966 LO= -643.247115857953 NL= 17.429361805419 EW= 231.163703775774 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2415, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1030 16 1 12 ---- TOTAL ENERGY FOR 1030 -TH ITER= -78.589589433151 edel = -0.881277D-03 : SOLVER = SUBMAT + RMM3 KI= 30.198999897211 HA= 309.356521824668 XC= -23.912476686505 LO= -642.835727487756 NL= 17.439389243456 EW= 231.163703775774 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3469, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1031 16 1 13 ---- TOTAL ENERGY FOR 1031 -TH ITER= -78.600761314002 edel = -0.111719D-01 : SOLVER = SUBMAT + RMM3 KI= 30.158094187773 HA= 307.810775602044 XC= -23.895898391618 LO= -641.259937830379 NL= 17.422501342406 EW= 231.163703775774 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4688, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1032 16 1 14 ---- TOTAL ENERGY FOR 1032 -TH ITER= -78.601386093592 edel = -0.624780D-03 : SOLVER = SUBMAT + RMM3 KI= 30.102442538613 HA= 305.785641667959 XC= -23.872821633925 LO= -639.175304050307 NL= 17.394951608295 EW= 231.163703775774 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4178, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1033 16 1 15 ---- TOTAL ENERGY FOR 1033 -TH ITER= -78.603964243213 edel = -0.257815D-02 : SOLVER = SUBMAT + RMM3 KI= 30.098439479896 HA= 306.327737738744 XC= -23.872157674197 LO= -639.705060085506 NL= 17.383372522077 EW= 231.163703775774 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3342, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1034 16 1 16 ---- TOTAL ENERGY FOR 1034 -TH ITER= -78.604255758124 edel = -0.291515D-03 : SOLVER = SUBMAT + RMM3 KI= 30.093739974838 HA= 306.509216975308 XC= -23.870264555591 LO= -639.882821380157 NL= 17.382169451704 EW= 231.163703775774 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1428, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1035 16 1 17 ---- TOTAL ENERGY FOR 1035 -TH ITER= -78.604285603343 edel = -0.298452D-04 : SOLVER = SUBMAT + RMM3 KI= 30.100719578761 HA= 306.766216640551 XC= -23.873868522923 LO= -640.150222952047 NL= 17.389165876542 EW= 231.163703775774 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1036 16 1 18 ---- TOTAL ENERGY FOR 1036 -TH ITER= -78.604258322211 edel = 0.272811D-04 : SOLVER = SUBMAT + RMM3 KI= 30.097562865464 HA= 306.808254545202 XC= -23.872689113414 LO= -640.189656260363 NL= 17.388565865126 EW= 231.163703775774 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1037 16 1 19 ---- TOTAL ENERGY FOR 1037 -TH ITER= -78.604363999632 edel = -0.105677D-03 : SOLVER = SUBMAT + RMM3 KI= 30.096083634474 HA= 306.716188769561 XC= -23.871913309901 LO= -640.097334999747 NL= 17.388908130206 EW= 231.163703775774 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1038 16 1 20 ---- TOTAL ENERGY FOR 1038 -TH ITER= -78.604437200437 edel = -0.732008D-04 : SOLVER = SUBMAT + RMM3 KI= 30.092508892592 HA= 306.555712576195 XC= -23.870428253586 LO= -639.933024513650 NL= 17.387090322238 EW= 231.163703775774 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1039 16 1 21 ---- TOTAL ENERGY FOR 1039 -TH ITER= -78.604447668801 edel = -0.104684D-04 : SOLVER = SUBMAT + RMM3 KI= 30.091420851672 HA= 306.496820131753 XC= -23.869992093311 LO= -639.873057760989 NL= 17.386657426300 EW= 231.163703775774 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1040 16 1 22 ---- TOTAL ENERGY FOR 1040 -TH ITER= -78.604447413313 edel = 0.255489D-06 : SOLVER = SUBMAT + RMM3 KI= 30.090323608461 HA= 306.461868416832 XC= -23.869533832676 LO= -639.836940020916 NL= 17.386130639214 EW= 231.163703775774 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1041 16 1 23 ---- TOTAL ENERGY FOR 1041 -TH ITER= -78.604448391715 edel = -0.978402D-06 : SOLVER = SUBMAT + RMM3 KI= 30.090539211759 HA= 306.465200771509 XC= -23.869643742748 LO= -639.840613000621 NL= 17.386364592612 EW= 231.163703775774 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1042 16 1 24 ---- TOTAL ENERGY FOR 1042 -TH ITER= -78.604448783137 edel = -0.391422D-06 : SOLVER = SUBMAT + RMM3 KI= 30.090452949876 HA= 306.464988066899 XC= -23.869608170144 LO= -639.840332503307 NL= 17.386347097765 EW= 231.163703775774 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1043 16 1 25 ---- TOTAL ENERGY FOR 1043 -TH ITER= -78.604450053633 edel = -0.127050D-05 : SOLVER = SUBMAT + RMM3 KI= 30.090804677885 HA= 306.482233987251 XC= -23.869751617303 LO= -639.857966897297 NL= 17.386526020057 EW= 231.163703775774 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1044 16 1 26 ---- TOTAL ENERGY FOR 1044 -TH ITER= -78.604450281281 edel = -0.227649D-06 : SOLVER = SUBMAT + RMM3 KI= 30.091100329757 HA= 306.497531731021 XC= -23.869869268030 LO= -639.873585547986 NL= 17.386668698182 EW= 231.163703775774 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1045 16 1 27 ---- TOTAL ENERGY FOR 1045 -TH ITER= -78.604450344687 edel = -0.634054D-07 : SOLVER = SUBMAT + RMM3 KI= 30.090939617307 HA= 306.490042109037 XC= -23.869804503126 LO= -639.865923909006 NL= 17.386592565327 EW= 231.163703775774 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1046 16 1 28 ---- TOTAL ENERGY FOR 1046 -TH ITER= -78.604450355915 edel = -0.112278D-07 : SOLVER = SUBMAT + RMM3 KI= 30.091032490464 HA= 306.495464943616 XC= -23.869840615851 LO= -639.871445539986 NL= 17.386634590068 EW= 231.163703775774 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1047 16 1 29 ---- TOTAL ENERGY FOR 1047 -TH ITER= -78.604450370941 edel = -0.150261D-07 : SOLVER = SUBMAT + RMM3 KI= 30.091043246956 HA= 306.495534247845 XC= -23.869844676219 LO= -639.871533375524 NL= 17.386646410227 EW= 231.163703775774 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 1047) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 22.73 8 1 2 11 betar_dot_Psi 0.03100 17.61 10 2 3 8 m_XC_cal_potential 0.03000 17.05 2 3 4 13 m_ES_WF_in_Rspace(1) 0.02900 16.48 36 4 5 16 evolve_WFs_in_subspace 0.01400 7.95 2 5 6 22 m_CD_softpart 0.01000 5.68 1 6 7 12 energy_eigen_values 0.00500 2.84 2 7 8 10 modified_gram_schmidt 0.00400 2.27 2 8 9 23 m_CD_hardpart 0.00200 1.14 1 9 10 25 m_CD_mix_pulay 0.00100 0.57 1 10 Total cputime of ( 1047 )-th iteration 0.17600 / 219.983 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1048 16 1 30 ---- TOTAL ENERGY FOR 1048 -TH ITER= -78.604450390640 edel = -0.196994D-07 : SOLVER = SUBMAT + RMM3 KI= 30.091005359232 HA= 306.493465343600 XC= -23.869829307696 LO= -639.869426659487 NL= 17.386631097936 EW= 231.163703775774 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 1048) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 24.84 8 1 2 11 betar_dot_Psi 0.03300 20.50 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 16.77 36 3 4 8 m_XC_cal_potential 0.02400 14.91 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.07 2 5 6 22 m_CD_softpart 0.00700 4.35 1 6 7 12 energy_eigen_values 0.00400 2.48 2 7 8 10 modified_gram_schmidt 0.00300 1.86 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 10 25 m_CD_mix_pulay 0.00100 0.62 1 10 Total cputime of ( 1048 )-th iteration 0.16100 / 220.144 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1049 16 1 31 ---- TOTAL ENERGY FOR 1049 -TH ITER= -78.604450394992 edel = -0.435213D-08 : SOLVER = SUBMAT + RMM3 KI= 30.090974150889 HA= 306.491852354942 XC= -23.869816905323 LO= -639.867780957133 NL= 17.386617185859 EW= 231.163703775774 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1050 16 1 32 ---- TOTAL ENERGY FOR 1050 -TH ITER= -78.604450396407 edel = -0.141468D-08 : SOLVER = SUBMAT + RMM3 KI= 30.090974358693 HA= 306.491866920731 XC= -23.869817010896 LO= -639.867796009151 NL= 17.386617568442 EW= 231.163703775774 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1415D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.985470453020D-03 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 1050 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.282641 5.379705 12.084000 -0.000319 0.000000 0.000932 0.000985 !forc 2 11 9.801783 1.793235 34.727861 0.000319 0.000000 -0.000932 0.000985 !forc 3 2 8.392721 5.379705 10.652868 -0.000097 0.000000 0.000795 0.000801 !forc 4 12 5.691703 1.793235 36.158993 0.000097 0.000000 -0.000795 0.000801 !forc 5 4 10.451375 1.793235 9.140261 0.000084 0.000000 0.000721 0.000726 !forc 6 14 3.633049 5.379705 37.671601 -0.000084 0.000000 -0.000721 0.000726 !forc 7 13 10.277105 5.379705 37.478511 -0.000022 0.000000 -0.000665 0.000665 !forc 8 3 3.807319 1.793235 9.333350 0.000022 0.000000 0.000665 0.000665 !forc 9 6 6.969837 1.793235 6.196485 0.000057 0.000000 0.000476 0.000480 !forc 10 16 7.114587 5.379705 40.615376 -0.000057 0.000000 -0.000476 0.000480 STRESS TENSOR KI 0.0041824283 0.0000000000 0.0000085321 0.0000000000 0.0041981842 0.0000000000 0.0000085321 0.0000000000 0.0042375721 STRESS TENSOR G1 -0.0004134886 -0.0000000000 -0.0000044993 -0.0000000000 -0.0004119201 0.0000000000 -0.0000044993 0.0000000000 -0.0004226657 STRESS TENSOR G2 0.0002931758 0.0000000000 0.0000029843 0.0000000000 0.0002931506 0.0000000000 0.0000029843 0.0000000000 0.0002986458 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014130104 -0.0000000000 0.0000000000 -0.0000000000 -0.0014130104 0.0000000000 0.0000000000 0.0000000000 -0.0014130104 STRESS TENSOR XC -0.0015333233 -0.0000000000 -0.0000015151 -0.0000000000 -0.0015317800 0.0000000000 -0.0000015151 0.0000000000 -0.0015370304 STRESS TENSOR LO -0.1298000317 -0.0000000000 0.0013074602 -0.0000000000 -0.1316969195 0.0000000000 0.0013074602 0.0000000000 0.1254579255 STRESS TENSOR HA 0.0627753283 0.0000000000 -0.0004693355 0.0000000000 0.0635671070 0.0000000000 -0.0004693355 0.0000000000 -0.0620813178 STRESS TENSOR NL 0.0051110540 0.0000000000 -0.0000524067 0.0000000000 0.0051158736 0.0000000000 -0.0000524067 0.0000000000 0.0050864204 STRESS TENSOR EW 0.0592747513 0.0000000000 -0.0007935901 0.0000000000 0.0603591706 0.0000000000 -0.0007935901 0.0000000000 -0.0711664601 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000102070 0.0000000000 -0.0000008551 0.0000000000 0.0000116360 0.0000000000 -0.0000008551 0.0000000000 -0.0000028902 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000102070 0.0000000000 -0.0000008551 0.0000000000 0.0000116360 0.0000000000 -0.0000008551 0.0000000000 -0.0000028902 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.28264132 5.37970462 12.08399988 0.3037148 0.7500000 0.2581724 !ion 2 8.39272110 5.37970462 10.65286835 0.5930439 0.7500000 0.2278303 !ion 3 3.80731930 1.79323487 9.33334988 0.2697737 0.2500000 0.1994306 !ion 4 10.45137507 1.79323487 9.14026050 0.7378316 0.2500000 0.1956451 !ion 5 0.07539098 1.79323487 6.87169604 0.0064445 0.2500000 0.1466931 !ion 6 6.96983672 1.79323487 6.19648503 0.4920635 0.2500000 0.1326284 !ion 7 0.00725795 5.37970462 4.21597741 0.0012065 0.7500000 0.0899983 !ion 8 7.11166548 5.37970462 3.61187952 0.5016295 0.7500000 0.0774623 !ion 9 3.36088931 5.37970462 1.29177077 0.2369957 0.7500000 0.0277454 !ion 10 10.84740288 5.37970462 1.27853512 0.7644365 0.7500000 0.0278418 !ion 11 9.80178271 1.79323487 34.72786140 0.6962852 0.2500000 0.7418276 !ion 12 5.69170293 1.79323487 36.15899294 0.4069561 0.2500000 0.7721697 !ion 13 10.27710473 5.37970462 37.47851140 0.7302263 0.7500000 0.8005694 !ion 14 3.63304896 5.37970462 37.67160078 0.2621684 0.7500000 0.8043549 !ion 15 -0.18502397 5.37970462 39.97382399 -0.0064445 0.7500000 0.8533069 !ion 16 7.11458731 5.37970462 40.61537625 0.5079365 0.7500000 0.8673716 !ion 17 -0.11689093 1.79323487 42.62954263 -0.0012065 0.2500000 0.9100017 !ion 18 6.97275855 1.79323487 43.19998177 0.4983705 0.2500000 0.9225377 !ion 19 10.72353472 1.79323487 45.52009052 0.7630043 0.2500000 0.9722546 !ion 20 3.23702115 1.79323487 45.53332616 0.2355635 0.2500000 0.9721582 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05291448 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.003051 0.012876 0.019859 0.067750 0.079055 0.095190 ik = 2 0.026569 0.038725 0.045551 0.095912 0.097451 0.127373 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.04000 8 2 3 11 betar_dot_Psi 0.03000 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02700 36 4 5 26 m_Force_term_drv_of_flmt 0.01500 1 5 6 16 evolve_WFs_in_subspace 0.01400 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00400 2 8 9 10 modified_gram_schmidt 0.00400 2 9 10 25 m_CD_mix_pulay 0.00200 1 10 11 28 m_Force_term_Elocal_and_Epc 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303715 0.750000 0.258172 4.2826 5.3797 12.0840 1 1 1 !** 2 0.593044 0.750000 0.227830 8.3927 5.3797 10.6529 1 1 1 !** 3 0.269774 0.250000 0.199431 3.8073 1.7932 9.3333 1 1 1 !** 4 0.737832 0.250000 0.195645 10.4514 1.7932 9.1403 1 1 1 !** 5 0.006444 0.250000 0.146693 0.0754 1.7932 6.8717 1 1 1 !** 6 0.492063 0.250000 0.132628 6.9698 1.7932 6.1965 1 1 1 !** 7 0.001206 0.750000 0.089998 0.0073 5.3797 4.2160 1 1 1 !** 8 0.501630 0.750000 0.077462 7.1117 5.3797 3.6119 1 1 1 !** 9 0.236996 0.750000 0.027745 3.3609 5.3797 1.2918 1 1 1 !** 10 0.764436 0.750000 0.027842 10.8474 5.3797 1.2785 1 1 1 !** 11 0.696285 0.250000 0.741828 9.8018 1.7932 34.7279 1 1 1 !** 12 0.406956 0.250000 0.772170 5.6917 1.7932 36.1590 1 1 1 !** 13 0.730226 0.750000 0.800569 10.2771 5.3797 37.4785 1 1 1 !** 14 0.262168 0.750000 0.804355 3.6330 5.3797 37.6716 1 1 1 !** 15 -0.006444 0.750000 0.853307 -0.1850 5.3797 39.9738 1 1 1 !** 16 0.507937 0.750000 0.867372 7.1146 5.3797 40.6154 1 1 1 !** 17 -0.001206 0.250000 0.910002 -0.1169 1.7932 42.6295 1 1 1 !** 18 0.498370 0.250000 0.922538 6.9728 1.7932 43.2000 1 1 1 !** 19 0.763004 0.250000 0.972255 10.7235 1.7932 45.5201 1 1 1 !** 20 0.235564 0.250000 0.972158 3.2370 1.7932 45.5333 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.1940570157 0.0000000000 -0.0336587441 b_vector 0.0000000000 7.1729394874 -0.0000000000 c_vector -0.1096329868 -0.0000000000 46.8455200314 -- stress tensor obtained from iteration_unit_cell 16 -- 0.0000102070 0.0000000000 -0.0000008551 0.0000000000 0.0000116360 0.0000000000 -0.0000008551 0.0000000000 -0.0000028902 -- current cps and pos -- 4.2826413218 5.3797046156 12.0839998840 0.3037148247 0.7500000000 0.2581724471 8.3927211025 5.3797046156 10.6528683485 0.5930438923 0.7500000000 0.2278303124 3.8073192952 1.7932348719 9.3333498850 0.2697737133 0.2500000000 0.1994305992 10.4513750673 1.7932348719 9.1402605026 0.7378316297 0.2500000000 0.1956450688 0.0753909790 1.7932348719 6.8716960434 0.0064444843 0.2500000000 0.1466930659 6.9698367194 1.7932348719 6.1964850327 0.4920634855 0.2500000000 0.1326284193 0.0072579464 5.3797046156 4.2159774062 0.0012064719 0.7500000000 0.0899983181 7.1116654817 5.3797046156 3.6118795190 0.5016295131 0.7500000000 0.0774623430 3.3608893120 5.3797046156 1.2917707652 0.2369957454 0.7500000000 0.0277454011 10.8474028759 5.3797046156 1.2785351244 0.7644364995 0.7500000000 0.0278418320 9.8017827071 1.7932348719 34.7278614033 0.6962851753 0.2500000000 0.7418275529 5.6917029265 1.7932348719 36.1589929388 0.4069561077 0.2500000000 0.7721696876 10.2771047338 5.3797046156 37.4785114023 0.7302262867 0.7500000000 0.8005694008 3.6330489616 5.3797046156 37.6716007847 0.2621683703 0.7500000000 0.8043549312 -0.1850239657 5.3797046156 39.9738239880 -0.0064444843 0.7500000000 0.8533069341 7.1145873096 5.3797046156 40.6153762546 0.5079365145 0.7500000000 0.8673715807 -0.1168909331 1.7932348719 42.6295426251 -0.0012064719 0.2500000000 0.9100016819 6.9727585473 1.7932348719 43.1999817684 0.4983704869 0.2500000000 0.9225376570 10.7235347170 1.7932348719 45.5200905221 0.7630042546 0.2500000000 0.9722545989 3.2370211530 1.7932348719 45.5333261629 0.2355635005 0.2500000000 0.9721581680 -- max. stress : 0.0000116360 -- -- force acting on the unit cell -- a_vector 0.0001449073 0.0000000000 -0.0000120398 b_vector 0.0000000000 0.0000834644 0.0000000000 c_vector -0.0000411758 -0.0000000000 -0.0001353003 -- BFGS force acting on the unit cell -- a_vector 0.0014065862 0.0000000000 -0.0007142829 b_vector 0.0000000000 0.0018821362 -0.0000000000 c_vector -0.0023865940 0.0000000000 -0.0086876501 max: 0.0086876501 -- new lattice -- a_vector 14.1954636019 0.0000000000 -0.0343730269 b_vector 0.0000000000 7.1748216237 -0.0000000000 c_vector -0.1120195808 -0.0000000000 46.8368323813 -- new cps and pos -- 4.2824523701 5.3811162177 12.0815400338 0.3037148247 0.7500000000 0.2581724471 8.3930115314 5.3811162177 10.6504654374 0.5930438923 0.7500000000 0.2278303124 3.8072227953 1.7937054059 9.3314246070 0.2697737133 0.2500000000 0.1994305992 10.4519459658 1.7937054059 9.1380337862 0.7378316297 0.2500000000 0.1956450688 0.0750499469 1.7937054059 6.8704170222 0.0064444843 0.2500000000 0.1466930659 6.9702123189 1.7937054059 6.1949813309 0.4920634855 0.2500000000 0.1326284193 0.0070448539 5.3811162177 4.2151946706 0.0012064719 0.7500000000 0.0899983181 7.1121861957 5.3811162177 3.6108482479 0.5016295131 0.7500000000 0.0774623430 3.3611564499 5.3811162177 1.2913604409 0.2369957454 0.7500000000 0.0277454011 10.8484116746 5.3811162177 1.2777472204 0.7644364995 0.7500000000 0.0278418320 9.8009916511 1.7937054059 34.7209193206 0.6962851753 0.2500000000 0.7418275529 5.6904324898 1.7937054059 36.1519939169 0.4069561077 0.2500000000 0.7721696876 10.2762212259 5.3811162177 37.4710347474 0.7302262867 0.7500000000 0.8005694008 3.6314980554 5.3811162177 37.6644255681 0.2621683703 0.7500000000 0.8043549312 -0.1870695277 5.3811162177 39.9664153591 -0.0064444843 0.7500000000 0.8533069341 7.1132317023 5.3811162177 40.6074780235 0.5079365145 0.7500000000 0.8673715807 -0.1190644347 1.7937054059 42.6216377107 -0.0012064719 0.2500000000 0.9100016819 6.9712578255 1.7937054059 43.1916111065 0.4983704869 0.2500000000 0.9225376570 10.7222875712 1.7937054059 45.5110989135 0.7630042546 0.2500000000 0.9722545989 3.2350323465 1.7937054059 45.5247121339 0.2355635005 0.2500000000 0.9721581680 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4426 -0.0000 0.0003 14.1955 0.0000 -0.1120 0.0000 0.8757 0.0000 0.0000 7.1748 -0.0000 0.0011 0.0000 0.1342 -0.0344 -0.0000 46.8368 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.19551 a2= 7.17482 a3= 46.83697 a.u. a = 90.00000 b = 90.27577 g = 90.00000 deg. axis angle 18.66043 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4426 -0.0000 0.0003 14.1955 0.0000 -0.1120 0.0000 0.8757 0.0000 0.0000 7.1748 -0.0000 0.0011 0.0000 0.1342 -0.0344 -0.0000 46.8368 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.282452370 5.381116218 12.081540034 0.000000000 2 8.393011531 5.381116218 10.650465437 0.000000000 3 3.807222795 1.793705406 9.331424607 0.000000000 4 10.451945966 1.793705406 9.138033786 0.000000000 5 0.075049947 1.793705406 6.870417022 0.000000000 6 6.970212319 1.793705406 6.194981331 0.000000000 7 0.007044854 5.381116218 4.215194671 0.000000000 8 7.112186196 5.381116218 3.610848248 0.000000000 9 3.361156450 5.381116218 1.291360441 0.000000000 10 10.848411675 5.381116218 1.277747220 0.000000000 11 9.800991651 1.793705406 34.720919321 0.000000000 12 5.690432490 1.793705406 36.151993917 0.000000000 13 10.276221226 5.381116218 37.471034747 0.000000000 14 3.631498055 5.381116218 37.664425568 0.000000000 15 -0.187069528 5.381116218 39.966415359 0.000000000 16 7.113231702 5.381116218 40.607478023 0.000000000 17 -0.119064435 1.793705406 42.621637711 0.000000000 18 6.971257825 1.793705406 43.191611106 0.000000000 19 10.722287571 1.793705406 45.511098913 0.000000000 20 3.235032347 1.793705406 45.524712134 0.000000000 === Symmetrized internal coordinates === 1 0.303714825 0.750000000 0.258172447 2 0.593043892 0.750000000 0.227830312 3 0.269773713 0.250000000 0.199430599 4 0.737831630 0.250000000 0.195645069 5 0.006444484 0.250000000 0.146693066 6 0.492063486 0.250000000 0.132628419 7 0.001206472 0.750000000 0.089998318 8 0.501629513 0.750000000 0.077462343 9 0.236995745 0.750000000 0.027745401 10 0.764436500 0.750000000 0.027841832 11 0.696285175 0.250000000 0.741827553 12 0.406956108 0.250000000 0.772169688 13 0.730226287 0.750000000 0.800569401 14 0.262168370 0.750000000 0.804354931 15 -0.006444484 0.750000000 0.853306934 16 0.507936514 0.750000000 0.867371581 17 -0.001206472 0.250000000 0.910001682 18 0.498370487 0.250000000 0.922537657 19 0.763004255 0.250000000 0.972254599 20 0.235563500 0.250000000 0.972158168 === Lattice parameters === a ,b ,c = 14.19550522 7.17482162 46.83696634 Bohr alpha,beta,gamma = 90.00000000 90.27577023 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 3.5874 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 3.5874 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 60 KNXP,KNYP,KNZP = 19 10 60 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 60 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5173 41173 41173 !pwBS kgp_reduced = 41173 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 41173 !kgp = 41173 !kgp_reduced = 41173 !|| ista_kngp, iend_kngp = 1, 2059, mp_kngp = 2059, kngp = 41173 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 631 n_rGpv = 19 10 60 mmdim = 38 20 120 !pwBS: g_list size = 38 20 120 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 51597952 62691776 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 67359744 67359872 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1105 -0.3284 0.0668 -0.2500 -0.3750 0.5000 0.5000 2 -0.1105 -0.1095 0.0668 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5173 5173 6409 !# JJT(=sum(iba)) = 10307 MEAN GRV = 3.99965712 !# pwbs kg_gamma = 0 ! iba( 1) = 5134, nbase( 5134, 1) = 6409 ! iba( 2) = 5173, nbase( 5173, 2) = 5809 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2059, mp_kgpm = 2059, kgpm = 41173 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5134 <> !|| ik = 2 iba( 2) = 5173 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002001539147 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2001539147D-02 alf = 2.166667 aamin = 13.000000 ! kg = 41173 newldg = 13699 Ewald sum = 0.230996862252D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.87600 1 1 2 8 m_XC_cal_potential 0.08700 4 2 3 15 m_ES_Vnonlocal_W 0.04000 8 3 4 11 betar_dot_Psi 0.03500 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03200 42 5 6 2 m_PP_vanderbilt_type 0.01700 2 6 7 26 m_Force_term_drv_of_flmt 0.01500 1 7 8 16 evolve_WFs_in_subspace 0.01400 2 8 9 4 m_PP_local_part 0.01100 1 9 10 12 energy_eigen_values 0.01000 4 10 11 10 modified_gram_schmidt 0.00700 4 11 12 22 m_CD_softpart 0.00700 1 12 13 25 m_CD_mix_pulay 0.00200 1 13 14 28 m_Force_term_Elocal_and_Epc 0.00100 1 14 15 30 m_CD_wd_chgq 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 1051 17 1 1 ---- TOTAL ENERGY FOR 1051 -TH ITER= -47.657680987513 edel = 0.309468D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.357660953996 HA= 228.791107914513 XC= -21.891876865817 LO= -554.521735075852 NL= 17.610299833964 EW= 230.996862251682 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1005, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 1051) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06300 24.23 6 1 2 17 decide_correction_vector 0.05700 21.92 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04100 15.77 54 3 4 20 prepare_Hloc_phi 0.03800 14.62 6 4 5 15 m_ES_Vnonlocal_W 0.03500 13.46 8 5 6 11 betar_dot_Psi 0.02700 10.38 10 6 7 8 m_XC_cal_potential 0.02400 9.23 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.77 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.23 6 9 10 22 m_CD_softpart 0.00700 2.69 1 10 Total cputime of ( 1051 )-th iteration 0.26000 / 221.809 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1052 17 1 2 ---- TOTAL ENERGY FOR 1052 -TH ITER= -75.820968195290 edel = -0.281633D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.827547521844 HA= 329.013528237242 XC= -24.272087053845 LO= -665.133758115368 NL= 20.746938963155 EW= 230.996862251682 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 100, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1053 17 1 3 ---- TOTAL ENERGY FOR 1053 -TH ITER= -77.682403522980 edel = -0.186144D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.741423518112 HA= 325.221799832268 XC= -24.404987432197 LO= -660.923003433919 NL= 19.685501741075 EW= 230.996862251682 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1054 17 1 4 ---- TOTAL ENERGY FOR 1054 -TH ITER= -78.161619579480 edel = -0.479216D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.270372855337 HA= 321.528237664290 XC= -24.296156681749 LO= -656.603243213428 NL= 18.942307544388 EW= 230.996862251682 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1055 17 1 5 ---- TOTAL ENERGY FOR 1055 -TH ITER= -78.432798430979 edel = -0.271179D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.375509769647 HA= 316.833468880846 XC= -23.979495657088 LO= -650.323881111768 NL= 17.664737435703 EW= 230.996862251682 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1056 17 1 6 ---- TOTAL ENERGY FOR 1056 -TH ITER= -78.465318320579 edel = -0.325199D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.367884250554 HA= 316.095985404579 XC= -23.975186645595 LO= -649.567248950379 NL= 17.616385368580 EW= 230.996862251682 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 1056) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.07100 26.01 6 1 2 17 decide_correction_vector 0.06200 22.71 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 15.38 54 3 4 20 prepare_Hloc_phi 0.03800 13.92 6 4 5 15 m_ES_Vnonlocal_W 0.03500 12.82 8 5 6 11 betar_dot_Psi 0.02500 9.16 10 6 7 8 m_XC_cal_potential 0.02300 8.42 2 7 8 19 m_ES_orthogonal_phi_to_WFs 0.01500 5.49 6 8 9 16 evolve_WFs_in_subspace 0.01500 5.49 2 9 10 22 m_CD_softpart 0.00800 2.93 1 10 Total cputime of ( 1056 )-th iteration 0.27300 / 223.123 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1057 17 1 7 ---- TOTAL ENERGY FOR 1057 -TH ITER= -78.516933100733 edel = -0.516148D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.358490493360 HA= 314.185987351973 XC= -23.972614150351 LO= -647.594279758670 NL= 17.508620711273 EW= 230.996862251682 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 1057) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06200 23.75 6 1 2 17 decide_correction_vector 0.05700 21.84 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04700 18.01 54 3 4 20 prepare_Hloc_phi 0.04000 15.33 6 4 5 15 m_ES_Vnonlocal_W 0.03400 13.03 8 5 6 11 betar_dot_Psi 0.02600 9.96 10 6 7 8 m_XC_cal_potential 0.02200 8.43 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.75 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.60 6 9 10 22 m_CD_softpart 0.00800 3.07 1 10 Total cputime of ( 1057 )-th iteration 0.26100 / 223.384 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1058 17 1 8 ---- TOTAL ENERGY FOR 1058 -TH ITER= -78.532561271006 edel = -0.156282D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.320995843131 HA= 313.482666742258 XC= -23.958669929377 LO= -646.844435127804 NL= 17.470018949103 EW= 230.996862251682 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1059 17 1 9 ---- TOTAL ENERGY FOR 1059 -TH ITER= -78.571275485294 edel = -0.387142D-01 : SOLVER = SUBMAT + RMM3 KI= 30.235667831158 HA= 311.117289340283 XC= -23.925419060317 LO= -644.445445168131 NL= 17.449769320032 EW= 230.996862251682 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1354, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 1059) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03400 21.12 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02900 18.01 36 2 3 11 betar_dot_Psi 0.02400 14.91 10 3 4 8 m_XC_cal_potential 0.02300 14.29 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.32 2 5 6 10 modified_gram_schmidt 0.01300 8.07 2 6 7 22 m_CD_softpart 0.00700 4.35 1 7 8 12 energy_eigen_values 0.00500 3.11 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 1059 )-th iteration 0.16100 / 223.805 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1060 17 1 10 ---- TOTAL ENERGY FOR 1060 -TH ITER= -78.587213172165 edel = -0.159377D-01 : SOLVER = SUBMAT + RMM3 KI= 30.181473109207 HA= 309.486355046409 XC= -23.905544397736 LO= -642.770934572553 NL= 17.424575390827 EW= 230.996862251682 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1160, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1061 17 1 11 ---- TOTAL ENERGY FOR 1061 -TH ITER= -78.594709830891 edel = -0.749666D-02 : SOLVER = SUBMAT + RMM3 KI= 30.170796985661 HA= 308.880910065203 XC= -23.901670458672 LO= -642.158518859594 NL= 17.416910184829 EW= 230.996862251682 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3602, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 1061) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 19.53 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02900 17.16 36 2 3 8 m_XC_cal_potential 0.02300 13.61 2 3 4 11 betar_dot_Psi 0.02300 13.61 10 4 5 10 modified_gram_schmidt 0.02100 12.43 2 5 6 16 evolve_WFs_in_subspace 0.01500 8.88 2 6 7 22 m_CD_softpart 0.00700 4.14 1 7 8 12 energy_eigen_values 0.00600 3.55 2 8 9 25 m_CD_mix_pulay 0.00100 0.59 1 9 Total cputime of ( 1061 )-th iteration 0.16900 / 224.135 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1062 17 1 12 ---- TOTAL ENERGY FOR 1062 -TH ITER= -78.598710944306 edel = -0.400111D-02 : SOLVER = SUBMAT + RMM3 KI= 30.158244394638 HA= 307.611747269853 XC= -23.896624793087 LO= -640.881332108643 NL= 17.412392041251 EW= 230.996862251682 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4049, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 1062) >> no id subroutine name time(sec) r(%) count no(2) 1 13 m_ES_WF_in_Rspace(1) 0.03200 19.88 36 1 2 15 m_ES_Vnonlocal_W 0.03200 19.88 8 2 3 11 betar_dot_Psi 0.02400 14.91 10 3 4 8 m_XC_cal_potential 0.02300 14.29 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.32 2 5 6 10 modified_gram_schmidt 0.01400 8.70 2 6 7 22 m_CD_softpart 0.00700 4.35 1 7 8 12 energy_eigen_values 0.00600 3.73 2 8 9 24 m_CD_convergence_check 0.00100 0.62 1 9 10 25 m_CD_mix_pulay 0.00100 0.62 1 10 Total cputime of ( 1062 )-th iteration 0.16100 / 224.296 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1063 17 1 13 ---- TOTAL ENERGY FOR 1063 -TH ITER= -78.603097987059 edel = -0.438704D-02 : SOLVER = SUBMAT + RMM3 KI= 30.130972304423 HA= 306.829710423968 XC= -23.884906348154 LO= -640.084571537031 NL= 17.408834918053 EW= 230.996862251682 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4306, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1064 17 1 14 ---- TOTAL ENERGY FOR 1064 -TH ITER= -78.603213950413 edel = -0.115963D-03 : SOLVER = SUBMAT + RMM3 KI= 30.108608765986 HA= 306.410834968781 XC= -23.874808903231 LO= -639.645034328688 NL= 17.400323295057 EW= 230.996862251682 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2939, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1065 17 1 15 ---- TOTAL ENERGY FOR 1065 -TH ITER= -78.603919612706 edel = -0.705662D-03 : SOLVER = SUBMAT + RMM3 KI= 30.108038266513 HA= 306.698606997376 XC= -23.876335394451 LO= -639.922319545933 NL= 17.391227812108 EW= 230.996862251682 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2651, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1066 17 1 16 ---- TOTAL ENERGY FOR 1066 -TH ITER= -78.603831428882 edel = 0.881838D-04 : SOLVER = SUBMAT + RMM3 KI= 30.102961533367 HA= 306.788902095866 XC= -23.874380090087 LO= -640.007114685140 NL= 17.388937465431 EW= 230.996862251682 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 533, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1067 17 1 17 ---- TOTAL ENERGY FOR 1067 -TH ITER= -78.604248389468 edel = -0.416961D-03 : SOLVER = SUBMAT + RMM3 KI= 30.096049001144 HA= 306.670622872661 XC= -23.872082367337 LO= -639.883202471907 NL= 17.387502324291 EW= 230.996862251682 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 1067) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03500 20.35 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02500 14.53 36 2 3 11 betar_dot_Psi 0.02500 14.53 10 3 4 8 m_XC_cal_potential 0.02400 13.95 2 4 5 10 modified_gram_schmidt 0.02400 13.95 2 5 6 16 evolve_WFs_in_subspace 0.01500 8.72 2 6 7 22 m_CD_softpart 0.00700 4.07 1 7 8 12 energy_eigen_values 0.00400 2.33 2 8 9 23 m_CD_hardpart 0.00100 0.58 1 9 10 25 m_CD_mix_pulay 0.00100 0.58 1 10 Total cputime of ( 1067 )-th iteration 0.17200 / 225.114 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1068 17 1 18 ---- TOTAL ENERGY FOR 1068 -TH ITER= -78.604396753080 edel = -0.148364D-03 : SOLVER = SUBMAT + RMM3 KI= 30.088507933174 HA= 306.448794218734 XC= -23.869087948850 LO= -639.654506460727 NL= 17.385033252907 EW= 230.996862251682 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 1068) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03500 21.60 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02800 17.28 36 2 3 11 betar_dot_Psi 0.02400 14.81 10 3 4 8 m_XC_cal_potential 0.02400 14.81 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.64 2 5 6 10 modified_gram_schmidt 0.01300 8.02 2 6 7 22 m_CD_softpart 0.00700 4.32 1 7 8 12 energy_eigen_values 0.00500 3.09 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 10 25 m_CD_mix_pulay 0.00100 0.62 1 10 Total cputime of ( 1068 )-th iteration 0.16200 / 225.276 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1069 17 1 19 ---- TOTAL ENERGY FOR 1069 -TH ITER= -78.604433143353 edel = -0.363903D-04 : SOLVER = SUBMAT + RMM3 KI= 30.090023455069 HA= 306.422937280174 XC= -23.869484237077 LO= -639.631738934440 NL= 17.386967041239 EW= 230.996862251682 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1070 17 1 20 ---- TOTAL ENERGY FOR 1070 -TH ITER= -78.604453952837 edel = -0.208095D-04 : SOLVER = SUBMAT + RMM3 KI= 30.087341274912 HA= 306.293959441864 XC= -23.868324903515 LO= -639.499716307310 NL= 17.385424289530 EW= 230.996862251682 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1071 17 1 21 ---- TOTAL ENERGY FOR 1071 -TH ITER= -78.604457846110 edel = -0.389327D-05 : SOLVER = SUBMAT + RMM3 KI= 30.087891639012 HA= 306.295232474309 XC= -23.868609449269 LO= -639.501643683665 NL= 17.385808921820 EW= 230.996862251682 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1072 17 1 22 ---- TOTAL ENERGY FOR 1072 -TH ITER= -78.604460584517 edel = -0.273841D-05 : SOLVER = SUBMAT + RMM3 KI= 30.088553733325 HA= 306.304088301546 XC= -23.868837309782 LO= -639.511348550020 NL= 17.386220988733 EW= 230.996862251682 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1073 17 1 23 ---- TOTAL ENERGY FOR 1073 -TH ITER= -78.604461524828 edel = -0.940311D-06 : SOLVER = SUBMAT + RMM3 KI= 30.088545573620 HA= 306.309091419143 XC= -23.868835082629 LO= -639.516300808508 NL= 17.386175121864 EW= 230.996862251682 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1074 17 1 24 ---- TOTAL ENERGY FOR 1074 -TH ITER= -78.604462335614 edel = -0.810787D-06 : SOLVER = SUBMAT + RMM3 KI= 30.088619947273 HA= 306.328385703280 XC= -23.868860664417 LO= -639.535646531827 NL= 17.386176958394 EW= 230.996862251682 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1075 17 1 25 ---- TOTAL ENERGY FOR 1075 -TH ITER= -78.604462500967 edel = -0.165353D-06 : SOLVER = SUBMAT + RMM3 KI= 30.088536146517 HA= 306.324303026326 XC= -23.868824583898 LO= -639.531464169037 NL= 17.386124827442 EW= 230.996862251682 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1076 17 1 26 ---- TOTAL ENERGY FOR 1076 -TH ITER= -78.604462574131 edel = -0.731635D-07 : SOLVER = SUBMAT + RMM3 KI= 30.088458877165 HA= 306.325297869413 XC= -23.868793144098 LO= -639.532346898193 NL= 17.386058469900 EW= 230.996862251682 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1077 17 1 27 ---- TOTAL ENERGY FOR 1077 -TH ITER= -78.604462595026 edel = -0.208948D-07 : SOLVER = SUBMAT + RMM3 KI= 30.088462637591 HA= 306.327601378337 XC= -23.868793057419 LO= -639.534668822479 NL= 17.386073017263 EW= 230.996862251682 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1078 17 1 28 ---- TOTAL ENERGY FOR 1078 -TH ITER= -78.604462646377 edel = -0.513518D-07 : SOLVER = SUBMAT + RMM3 KI= 30.088440311770 HA= 306.324681451514 XC= -23.868783406924 LO= -639.531730206560 NL= 17.386066952141 EW= 230.996862251682 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1079 17 1 29 ---- TOTAL ENERGY FOR 1079 -TH ITER= -78.604462670684 edel = -0.243070D-07 : SOLVER = SUBMAT + RMM3 KI= 30.088442272741 HA= 306.323726019773 XC= -23.868783689166 LO= -639.530781414754 NL= 17.386071889040 EW= 230.996862251682 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1080 17 1 30 ---- TOTAL ENERGY FOR 1080 -TH ITER= -78.604462679198 edel = -0.851387D-08 : SOLVER = SUBMAT + RMM3 KI= 30.088436729816 HA= 306.323206443257 XC= -23.868781114185 LO= -639.530256015734 NL= 17.386069025966 EW= 230.996862251682 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1081 17 1 31 ---- TOTAL ENERGY FOR 1081 -TH ITER= -78.604462692064 edel = -0.128661D-07 : SOLVER = SUBMAT + RMM3 KI= 30.088438026444 HA= 306.323203256648 XC= -23.868781479610 LO= -639.530253009975 NL= 17.386068262746 EW= 230.996862251682 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1082 17 1 32 ---- TOTAL ENERGY FOR 1082 -TH ITER= -78.604462694275 edel = -0.221048D-08 : SOLVER = SUBMAT + RMM3 KI= 30.088440836700 HA= 306.323297121813 XC= -23.868782164775 LO= -639.530348824428 NL= 17.386068084733 EW= 230.996862251682 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1083 17 1 33 ---- TOTAL ENERGY FOR 1083 -TH ITER= -78.604462696447 edel = -0.217207D-08 : SOLVER = SUBMAT + RMM3 KI= 30.088435897547 HA= 306.322980786159 XC= -23.868780125402 LO= -639.530026280088 NL= 17.386064773655 EW= 230.996862251682 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1084 17 1 34 ---- TOTAL ENERGY FOR 1084 -TH ITER= -78.604462697221 edel = -0.773852D-09 : SOLVER = SUBMAT + RMM3 KI= 30.088433922495 HA= 306.323015435461 XC= -23.868779264901 LO= -639.530058470663 NL= 17.386063428706 EW= 230.996862251682 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.7739D-09 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 1084 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.282452 5.381116 12.081540 -0.000266 0.000000 0.000915 0.000953 !forc 2 11 9.800992 1.793705 34.720919 0.000266 0.000000 -0.000915 0.000953 !forc 3 2 8.393012 5.381116 10.650465 -0.000073 0.000000 0.000800 0.000804 !forc 4 12 5.690432 1.793705 36.151994 0.000073 0.000000 -0.000800 0.000804 !forc 5 4 10.451946 1.793705 9.138034 0.000054 0.000000 0.000776 0.000778 !forc 6 14 3.631498 5.381116 37.664426 -0.000054 0.000000 -0.000776 0.000778 !forc 7 13 10.276221 5.381116 37.471035 -0.000028 0.000000 -0.000692 0.000693 !forc 8 3 3.807223 1.793705 9.331425 0.000028 0.000000 0.000692 0.000693 !forc 9 6 6.970212 1.793705 6.194981 0.000050 0.000000 0.000435 0.000437 !forc 10 16 7.113232 5.381116 40.607478 -0.000050 0.000000 -0.000435 0.000437 STRESS TENSOR KI 0.0041812552 -0.0000000000 0.0000086700 -0.0000000000 0.0041966543 -0.0000000000 0.0000086700 -0.0000000000 0.0042369928 STRESS TENSOR G1 -0.0004134267 0.0000000000 -0.0000044969 0.0000000000 -0.0004118611 0.0000000000 -0.0000044969 0.0000000000 -0.0004226404 STRESS TENSOR G2 0.0002931257 -0.0000000000 0.0000029822 -0.0000000000 0.0002931031 -0.0000000000 0.0000029822 -0.0000000000 0.0002986216 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014126826 0.0000000000 0.0000000000 0.0000000000 -0.0014126826 0.0000000000 0.0000000000 0.0000000000 -0.0014126826 STRESS TENSOR XC -0.0015329836 0.0000000000 -0.0000015147 0.0000000000 -0.0015314407 0.0000000000 -0.0000015147 0.0000000000 -0.0015367014 STRESS TENSOR LO -0.1297078559 0.0000000000 0.0013186531 0.0000000000 -0.1316018499 -0.0000000000 0.0013186531 -0.0000000000 0.1253654468 STRESS TENSOR HA 0.0627291978 -0.0000000000 -0.0004751422 -0.0000000000 0.0635202625 0.0000000000 -0.0004751422 0.0000000000 -0.0620348740 STRESS TENSOR NL 0.0051100602 -0.0000000000 -0.0000522628 -0.0000000000 0.0051145684 -0.0000000000 -0.0000522628 -0.0000000000 0.0050851593 STRESS TENSOR EW 0.0592302109 -0.0000000000 -0.0007990170 -0.0000000000 0.0603125427 0.0000000000 -0.0007990170 0.0000000000 -0.0711187836 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000098845 -0.0000000000 -0.0000006136 -0.0000000000 0.0000107373 0.0000000000 -0.0000006136 0.0000000000 -0.0000027601 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000098845 -0.0000000000 -0.0000006136 -0.0000000000 0.0000107373 0.0000000000 -0.0000006136 0.0000000000 -0.0000027601 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.28245237 5.38111622 12.08154003 0.3037148 0.7500000 0.2581724 !ion 2 8.39301153 5.38111622 10.65046544 0.5930439 0.7500000 0.2278303 !ion 3 3.80722280 1.79370541 9.33142461 0.2697737 0.2500000 0.1994306 !ion 4 10.45194597 1.79370541 9.13803379 0.7378316 0.2500000 0.1956451 !ion 5 0.07504995 1.79370541 6.87041702 0.0064445 0.2500000 0.1466931 !ion 6 6.97021232 1.79370541 6.19498133 0.4920635 0.2500000 0.1326284 !ion 7 0.00704485 5.38111622 4.21519467 0.0012065 0.7500000 0.0899983 !ion 8 7.11218620 5.38111622 3.61084825 0.5016295 0.7500000 0.0774623 !ion 9 3.36115645 5.38111622 1.29136044 0.2369957 0.7500000 0.0277454 !ion 10 10.84841167 5.38111622 1.27774722 0.7644365 0.7500000 0.0278418 !ion 11 9.80099165 1.79370541 34.72091932 0.6962852 0.2500000 0.7418276 !ion 12 5.69043249 1.79370541 36.15199392 0.4069561 0.2500000 0.7721697 !ion 13 10.27622123 5.38111622 37.47103475 0.7302263 0.7500000 0.8005694 !ion 14 3.63149806 5.38111622 37.66442557 0.2621684 0.7500000 0.8043549 !ion 15 -0.18706953 5.38111622 39.96641536 -0.0064445 0.7500000 0.8533069 !ion 16 7.11323170 5.38111622 40.60747802 0.5079365 0.7500000 0.8673716 !ion 17 -0.11906443 1.79370541 42.62163771 -0.0012065 0.2500000 0.9100017 !ion 18 6.97125783 1.79370541 43.19161111 0.4983705 0.2500000 0.9225377 !ion 19 10.72228757 1.79370541 45.51109891 0.7630043 0.2500000 0.9722546 !ion 20 3.23503235 1.79370541 45.52471213 0.2355635 0.2500000 0.9721582 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05816362 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.003001 0.012859 0.019853 0.067726 0.079042 0.095174 ik = 2 0.026539 0.038715 0.045536 0.095861 0.097378 0.127301 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.03600 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02500 36 3 4 11 betar_dot_Psi 0.02400 10 4 5 26 m_Force_term_drv_of_flmt 0.01700 1 5 6 16 evolve_WFs_in_subspace 0.01500 2 6 7 10 modified_gram_schmidt 0.01300 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00400 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 23 m_CD_hardpart 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303715 0.750000 0.258172 4.2825 5.3811 12.0815 1 1 1 !** 2 0.593044 0.750000 0.227830 8.3930 5.3811 10.6505 1 1 1 !** 3 0.269774 0.250000 0.199431 3.8072 1.7937 9.3314 1 1 1 !** 4 0.737832 0.250000 0.195645 10.4519 1.7937 9.1380 1 1 1 !** 5 0.006444 0.250000 0.146693 0.0750 1.7937 6.8704 1 1 1 !** 6 0.492063 0.250000 0.132628 6.9702 1.7937 6.1950 1 1 1 !** 7 0.001206 0.750000 0.089998 0.0070 5.3811 4.2152 1 1 1 !** 8 0.501630 0.750000 0.077462 7.1122 5.3811 3.6108 1 1 1 !** 9 0.236996 0.750000 0.027745 3.3612 5.3811 1.2914 1 1 1 !** 10 0.764436 0.750000 0.027842 10.8484 5.3811 1.2777 1 1 1 !** 11 0.696285 0.250000 0.741828 9.8010 1.7937 34.7209 1 1 1 !** 12 0.406956 0.250000 0.772170 5.6904 1.7937 36.1520 1 1 1 !** 13 0.730226 0.750000 0.800569 10.2762 5.3811 37.4710 1 1 1 !** 14 0.262168 0.750000 0.804355 3.6315 5.3811 37.6644 1 1 1 !** 15 -0.006444 0.750000 0.853307 -0.1871 5.3811 39.9664 1 1 1 !** 16 0.507937 0.750000 0.867372 7.1132 5.3811 40.6075 1 1 1 !** 17 -0.001206 0.250000 0.910002 -0.1191 1.7937 42.6216 1 1 1 !** 18 0.498370 0.250000 0.922538 6.9713 1.7937 43.1916 1 1 1 !** 19 0.763004 0.250000 0.972255 10.7223 1.7937 45.5111 1 1 1 !** 20 0.235564 0.250000 0.972158 3.2350 1.7937 45.5247 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.1954636019 0.0000000000 -0.0343730269 b_vector 0.0000000000 7.1748216237 -0.0000000000 c_vector -0.1120195808 -0.0000000000 46.8368323813 -- stress tensor obtained from iteration_unit_cell 17 -- 0.0000098845 -0.0000000000 -0.0000006136 -0.0000000000 0.0000107373 0.0000000000 -0.0000006136 0.0000000000 -0.0000027601 -- current cps and pos -- 4.2824523701 5.3811162177 12.0815400338 0.3037148247 0.7500000000 0.2581724471 8.3930115314 5.3811162177 10.6504654374 0.5930438923 0.7500000000 0.2278303124 3.8072227953 1.7937054059 9.3314246070 0.2697737133 0.2500000000 0.1994305992 10.4519459658 1.7937054059 9.1380337862 0.7378316297 0.2500000000 0.1956450688 0.0750499469 1.7937054059 6.8704170222 0.0064444843 0.2500000000 0.1466930659 6.9702123189 1.7937054059 6.1949813309 0.4920634855 0.2500000000 0.1326284193 0.0070448539 5.3811162177 4.2151946706 0.0012064719 0.7500000000 0.0899983181 7.1121861957 5.3811162177 3.6108482479 0.5016295131 0.7500000000 0.0774623430 3.3611564499 5.3811162177 1.2913604409 0.2369957454 0.7500000000 0.0277454011 10.8484116746 5.3811162177 1.2777472204 0.7644364995 0.7500000000 0.0278418320 9.8009916511 1.7937054059 34.7209193206 0.6962851753 0.2500000000 0.7418275529 5.6904324898 1.7937054059 36.1519939169 0.4069561077 0.2500000000 0.7721696876 10.2762212259 5.3811162177 37.4710347474 0.7302262867 0.7500000000 0.8005694008 3.6314980554 5.3811162177 37.6644255681 0.2621683703 0.7500000000 0.8043549312 -0.1870695277 5.3811162177 39.9664153591 -0.0064444843 0.7500000000 0.8533069341 7.1132317023 5.3811162177 40.6074780235 0.5079365145 0.7500000000 0.8673715807 -0.1190644347 1.7937054059 42.6216377107 -0.0012064719 0.2500000000 0.9100016819 6.9712578255 1.7937054059 43.1916111065 0.4983704869 0.2500000000 0.9225376570 10.7222875712 1.7937054059 45.5110989135 0.7630042546 0.2500000000 0.9722545989 3.2350323465 1.7937054059 45.5247121339 0.2355635005 0.2500000000 0.9721581680 -- max. stress : 0.0000107373 -- -- force acting on the unit cell -- a_vector 0.0001403368 0.0000000000 -0.0000086159 b_vector 0.0000000000 0.0000770381 0.0000000000 c_vector -0.0000298479 -0.0000000000 -0.0001292043 -- BFGS force acting on the unit cell -- a_vector 0.0120050751 0.0000000000 -0.0010441003 b_vector 0.0000000000 0.0072018760 -0.0000000000 c_vector -0.0035623260 0.0000000000 -0.0130833723 max: 0.0130833723 -- new lattice -- a_vector 14.2074686770 0.0000000000 -0.0354171272 b_vector 0.0000000000 7.1820234997 -0.0000000000 c_vector -0.1155819068 -0.0000000000 46.8237490089 -- new cps and pos -- 4.2851787949 5.3865176247 12.0778451588 0.3037148247 0.7500000000 0.2581724471 8.3993194620 5.3865176247 10.6468654513 0.5930438923 0.7500000000 0.2278303124 3.8097510121 1.7955058749 9.3285337114 0.2697737133 0.2500000000 0.1994305992 10.4601067384 1.7955058749 9.1347037187 0.7378316297 0.2500000000 0.1956450688 0.0746047449 1.7955058749 6.8684910535 0.0064444843 0.2500000000 0.1466930659 6.9756471123 1.7955058749 6.1927323403 0.4920634855 0.2500000000 0.1326284193 0.0067387344 5.3865176247 4.2140159294 0.0012064719 0.7500000000 0.0899983181 7.1179323495 5.3865176247 3.6093110276 0.5016295131 0.7500000000 0.0774623430 3.3639027635 5.3865176247 1.2907499901 0.2369957454 0.7500000000 0.0277454011 10.8574896105 5.3865176247 1.2765848070 0.7644364995 0.7500000000 0.0278418320 9.8067079753 1.7955058749 34.7104867229 0.6962851753 0.2500000000 0.7418275529 5.6925673082 1.7955058749 36.1414664304 0.4069561077 0.2500000000 0.7721696876 10.2821357581 5.3865176247 37.4597981703 0.7302262867 0.7500000000 0.8005694008 3.6317800319 5.3865176247 37.6536281630 0.2621683703 0.7500000000 0.8043549312 -0.1901866517 5.3865176247 39.9552579555 -0.0064444843 0.7500000000 0.8533069341 7.1162396579 5.3865176247 40.5955995415 0.5079365145 0.7500000000 0.8673715807 -0.1223206411 1.7955058749 42.6097330795 -0.0012064719 0.2500000000 0.9100016819 6.9739544207 1.7955058749 43.1790208541 0.4983704869 0.2500000000 0.9225376570 10.7279840068 1.7955058749 45.4975818916 0.7630042546 0.2500000000 0.9722545989 3.2343971597 1.7955058749 45.5117470748 0.2355635005 0.2500000000 0.9721581680 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4422 -0.0000 0.0003 14.2075 0.0000 -0.1156 0.0000 0.8748 0.0000 0.0000 7.1820 -0.0000 0.0011 0.0000 0.1342 -0.0354 -0.0000 46.8237 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.20751 a2= 7.18202 a3= 46.82389 a.u. a = 90.00000 b = 90.28426 g = 90.00000 deg. axis angle 18.67754 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4422 -0.0000 0.0003 14.2075 0.0000 -0.1156 0.0000 0.8748 0.0000 0.0000 7.1820 -0.0000 0.0011 0.0000 0.1342 -0.0354 -0.0000 46.8237 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.285178795 5.386517625 12.077845159 0.000000000 2 8.399319462 5.386517625 10.646865451 0.000000000 3 3.809751012 1.795505875 9.328533711 0.000000000 4 10.460106738 1.795505875 9.134703719 0.000000000 5 0.074604745 1.795505875 6.868491053 0.000000000 6 6.975647112 1.795505875 6.192732340 0.000000000 7 0.006738734 5.386517625 4.214015929 0.000000000 8 7.117932350 5.386517625 3.609311028 0.000000000 9 3.363902763 5.386517625 1.290749990 0.000000000 10 10.857489611 5.386517625 1.276584807 0.000000000 11 9.806707975 1.795505875 34.710486723 0.000000000 12 5.692567308 1.795505875 36.141466430 0.000000000 13 10.282135758 5.386517625 37.459798170 0.000000000 14 3.631780032 5.386517625 37.653628163 0.000000000 15 -0.190186652 5.386517625 39.955257955 0.000000000 16 7.116239658 5.386517625 40.595599541 0.000000000 17 -0.122320641 1.795505875 42.609733080 0.000000000 18 6.973954421 1.795505875 43.179020854 0.000000000 19 10.727984007 1.795505875 45.497581892 0.000000000 20 3.234397160 1.795505875 45.511747075 0.000000000 === Symmetrized internal coordinates === 1 0.303714825 0.750000000 0.258172447 2 0.593043892 0.750000000 0.227830312 3 0.269773713 0.250000000 0.199430599 4 0.737831630 0.250000000 0.195645069 5 0.006444484 0.250000000 0.146693066 6 0.492063486 0.250000000 0.132628419 7 0.001206472 0.750000000 0.089998318 8 0.501629513 0.750000000 0.077462343 9 0.236995745 0.750000000 0.027745401 10 0.764436500 0.750000000 0.027841832 11 0.696285175 0.250000000 0.741827553 12 0.406956108 0.250000000 0.772169688 13 0.730226287 0.750000000 0.800569401 14 0.262168370 0.750000000 0.804354931 15 -0.006444484 0.750000000 0.853306934 16 0.507936514 0.750000000 0.867371581 17 -0.001206472 0.250000000 0.910001682 18 0.498370487 0.250000000 0.922537657 19 0.763004255 0.250000000 0.972254599 20 0.235563500 0.250000000 0.972158168 === Lattice parameters === a ,b ,c = 14.20751282 7.18202350 46.82389166 Bohr alpha,beta,gamma = 90.00000000 90.28426091 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 3.5910 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 3.5910 -0.0000 -1.0000 -0.0000 0.5000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 60 KNXP,KNYP,KNZP = 19 10 60 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 60 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5181 41243 41243 !pwBS kgp_reduced = 41243 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 41243 !kgp = 41243 !kgp_reduced = 41243 !|| ista_kngp, iend_kngp = 1, 2063, mp_kngp = 2063, kngp = 41243 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 632 n_rGpv = 19 10 60 mmdim = 38 20 120 !pwBS: g_list size = 38 20 120 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 66040448 54448640 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 66703424 52301824 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1104 -0.3281 0.0668 -0.2500 -0.3750 0.5000 0.5000 2 -0.1104 -0.1094 0.0668 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5184 5184 6407 !# JJT(=sum(iba)) = 10325 MEAN GRV = 3.99980722 !# pwbs kg_gamma = 0 ! iba( 1) = 5141, nbase( 5141, 1) = 6407 ! iba( 2) = 5184, nbase( 5184, 2) = 5859 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2063, mp_kgpm = 2063, kgpm = 41243 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5141 <> !|| ik = 2 iba( 2) = 5184 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.001998401460 !PP TOTAL ENERGY CORRECTION FROM PS = -0.1998401460D-02 alf = 2.166667 aamin = 13.000000 ! kg = 41243 newldg = 13711 Ewald sum = 0.230374694007D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.87500 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 15 m_ES_Vnonlocal_W 0.03600 8 3 4 13 m_ES_WF_in_Rspace(1) 0.03000 42 4 5 11 betar_dot_Psi 0.03000 12 5 6 2 m_PP_vanderbilt_type 0.01700 2 6 7 26 m_Force_term_drv_of_flmt 0.01700 1 7 8 16 evolve_WFs_in_subspace 0.01500 2 8 9 10 modified_gram_schmidt 0.01500 4 9 10 4 m_PP_local_part 0.01100 1 10 11 12 energy_eigen_values 0.00900 4 11 12 22 m_CD_softpart 0.00700 1 12 13 25 m_CD_mix_pulay 0.00100 1 13 14 23 m_CD_hardpart 0.00100 1 14 15 30 m_CD_wd_chgq 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 1085 18 1 1 ---- TOTAL ENERGY FOR 1085 -TH ITER= -48.217645857925 edel = 0.303868D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.530246872238 HA= 235.277194987184 XC= -21.895161288430 LO= -560.849671177880 NL= 17.345050741477 EW= 230.374694007485 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1068, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 1085) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05900 22.69 6 1 2 17 decide_correction_vector 0.05500 21.15 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 16.54 54 3 4 15 m_ES_Vnonlocal_W 0.04200 16.15 8 4 5 20 prepare_Hloc_phi 0.03900 15.00 6 5 6 11 betar_dot_Psi 0.02900 11.15 10 6 7 8 m_XC_cal_potential 0.02300 8.85 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.00 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00800 3.08 6 9 10 22 m_CD_softpart 0.00800 3.08 1 10 Total cputime of ( 1085 )-th iteration 0.26000 / 229.204 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1086 18 1 2 ---- TOTAL ENERGY FOR 1086 -TH ITER= -76.025444266024 edel = -0.278078D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.859548024871 HA= 322.222518845864 XC= -24.236187183684 LO= -658.011024889429 NL= 20.765006928869 EW= 230.374694007485 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 150, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1087 18 1 3 ---- TOTAL ENERGY FOR 1087 -TH ITER= -77.677602265155 edel = -0.165216D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.755092632099 HA= 324.069483550107 XC= -24.400548034386 LO= -659.173842364162 NL= 19.697517943703 EW= 230.374694007485 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1088 18 1 4 ---- TOTAL ENERGY FOR 1088 -TH ITER= -78.149891986474 edel = -0.472290D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.265141009364 HA= 320.961218062219 XC= -24.291637012942 LO= -655.392812808364 NL= 18.933504755764 EW= 230.374694007485 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1089 18 1 5 ---- TOTAL ENERGY FOR 1089 -TH ITER= -78.446106638133 edel = -0.296215D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.350995472823 HA= 315.736617123020 XC= -23.969731832870 LO= -648.592478743210 NL= 17.653797334619 EW= 230.374694007485 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 1089) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06200 22.63 6 1 2 17 decide_correction_vector 0.06000 21.90 6 2 3 15 m_ES_Vnonlocal_W 0.04300 15.69 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04100 14.96 54 4 5 20 prepare_Hloc_phi 0.03800 13.87 6 5 6 11 betar_dot_Psi 0.03100 11.31 10 6 7 8 m_XC_cal_potential 0.02400 8.76 2 7 8 16 evolve_WFs_in_subspace 0.01600 5.84 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.38 6 9 10 22 m_CD_softpart 0.00700 2.55 1 10 Total cputime of ( 1089 )-th iteration 0.27400 / 230.265 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1090 18 1 6 ---- TOTAL ENERGY FOR 1090 -TH ITER= -78.473625210533 edel = -0.275186D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.359392413748 HA= 315.188247440482 XC= -23.971234760067 LO= -648.046052946819 NL= 17.621328634638 EW= 230.374694007485 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 1090) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06100 23.28 6 1 2 17 decide_correction_vector 0.05700 21.76 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.03 54 3 4 15 m_ES_Vnonlocal_W 0.04200 16.03 8 4 5 20 prepare_Hloc_phi 0.03700 14.12 6 5 6 11 betar_dot_Psi 0.03000 11.45 10 6 7 8 m_XC_cal_potential 0.02400 9.16 2 7 8 16 evolve_WFs_in_subspace 0.01200 4.58 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00800 3.05 6 9 10 22 m_CD_softpart 0.00800 3.05 1 10 Total cputime of ( 1090 )-th iteration 0.26200 / 230.527 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1091 18 1 7 ---- TOTAL ENERGY FOR 1091 -TH ITER= -78.511589193052 edel = -0.379640D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.326290439331 HA= 313.786656359720 XC= -23.959575796899 LO= -646.533151452605 NL= 17.493497249915 EW= 230.374694007485 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1092 18 1 8 ---- TOTAL ENERGY FOR 1092 -TH ITER= -78.522767745641 edel = -0.111786D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.303648450534 HA= 313.309183100850 XC= -23.950884959202 LO= -646.028635672088 NL= 17.469227326781 EW= 230.374694007485 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1093 18 1 9 ---- TOTAL ENERGY FOR 1093 -TH ITER= -78.568855328426 edel = -0.460876D-01 : SOLVER = SUBMAT + RMM3 KI= 30.229837821143 HA= 310.648628327543 XC= -23.922444452773 LO= -643.356037070861 NL= 17.456466039036 EW= 230.374694007485 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1011, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 1093) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.31 8 1 2 11 betar_dot_Psi 0.03100 19.14 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 16.67 36 3 4 8 m_XC_cal_potential 0.02400 14.81 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.64 2 5 6 22 m_CD_softpart 0.00700 4.32 1 6 7 12 energy_eigen_values 0.00500 3.09 2 7 8 10 modified_gram_schmidt 0.00400 2.47 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 1093 )-th iteration 0.16200 / 231.213 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1094 18 1 10 ---- TOTAL ENERGY FOR 1094 -TH ITER= -78.586692253299 edel = -0.178369D-01 : SOLVER = SUBMAT + RMM3 KI= 30.172721806953 HA= 308.846032967251 XC= -23.901565771868 LO= -641.505611094843 NL= 17.427035831722 EW= 230.374694007485 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 760, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1095 18 1 11 ---- TOTAL ENERGY FOR 1095 -TH ITER= -78.593679470836 edel = -0.698722D-02 : SOLVER = SUBMAT + RMM3 KI= 30.153790161851 HA= 308.413101542793 XC= -23.894075512185 LO= -641.053619921080 NL= 17.412430250300 EW= 230.374694007485 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3166, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1096 18 1 12 ---- TOTAL ENERGY FOR 1096 -TH ITER= -78.598550562325 edel = -0.487109D-02 : SOLVER = SUBMAT + RMM3 KI= 30.139760444318 HA= 307.298981998461 XC= -23.888512840398 LO= -639.930762376776 NL= 17.407288204585 EW= 230.374694007485 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4203, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1097 18 1 13 ---- TOTAL ENERGY FOR 1097 -TH ITER= -78.602879877589 edel = -0.432932D-02 : SOLVER = SUBMAT + RMM3 KI= 30.119372128142 HA= 306.435843201389 XC= -23.879932189067 LO= -639.059993756751 NL= 17.407136731213 EW= 230.374694007485 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4294, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1098 18 1 14 ---- TOTAL ENERGY FOR 1098 -TH ITER= -78.603989227879 edel = -0.110935D-02 : SOLVER = SUBMAT + RMM3 KI= 30.101457191865 HA= 306.019069517827 XC= -23.872294318211 LO= -638.625642810471 NL= 17.398727183625 EW= 230.374694007485 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3363, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1099 18 1 15 ---- TOTAL ENERGY FOR 1099 -TH ITER= -78.604347748836 edel = -0.358521D-03 : SOLVER = SUBMAT + RMM3 KI= 30.085598718209 HA= 306.059769450971 XC= -23.866239460921 LO= -638.645161526783 NL= 17.386991062202 EW= 230.374694007485 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3024, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1100 18 1 16 ---- TOTAL ENERGY FOR 1100 -TH ITER= -78.604288239047 edel = 0.595098D-04 : SOLVER = SUBMAT + RMM3 KI= 30.080310667831 HA= 306.079294923560 XC= -23.864674796958 LO= -638.659066841336 NL= 17.385153800370 EW= 230.374694007485 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 589, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1101 18 1 17 ---- TOTAL ENERGY FOR 1101 -TH ITER= -78.604595307723 edel = -0.307069D-03 : SOLVER = SUBMAT + RMM3 KI= 30.073319101813 HA= 305.941183158623 XC= -23.862554944050 LO= -638.511262710332 NL= 17.380026078739 EW= 230.374694007485 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1102 18 1 18 ---- TOTAL ENERGY FOR 1102 -TH ITER= -78.604669709202 edel = -0.744015D-04 : SOLVER = SUBMAT + RMM3 KI= 30.070610794335 HA= 305.845553167678 XC= -23.861558617658 LO= -638.413055950624 NL= 17.379086889581 EW= 230.374694007485 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 1102) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 23.70 8 1 2 8 m_XC_cal_potential 0.03100 17.92 2 2 3 13 m_ES_WF_in_Rspace(1) 0.03000 17.34 36 3 4 11 betar_dot_Psi 0.03000 17.34 10 4 5 16 evolve_WFs_in_subspace 0.01300 7.51 2 5 6 22 m_CD_softpart 0.00800 4.62 1 6 7 12 energy_eigen_values 0.00600 3.47 2 7 8 10 modified_gram_schmidt 0.00500 2.89 2 8 9 25 m_CD_mix_pulay 0.00200 1.16 1 9 10 23 m_CD_hardpart 0.00100 0.58 1 10 Total cputime of ( 1102 )-th iteration 0.17300 / 232.686 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1103 18 1 19 ---- TOTAL ENERGY FOR 1103 -TH ITER= -78.604718053805 edel = -0.483446D-04 : SOLVER = SUBMAT + RMM3 KI= 30.069389979014 HA= 305.717778130908 XC= -23.860757947593 LO= -638.286483779713 NL= 17.380661556094 EW= 230.374694007485 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 1103) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04300 26.38 8 1 2 11 betar_dot_Psi 0.03300 20.25 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 16.56 36 3 4 8 m_XC_cal_potential 0.02400 14.72 2 4 5 16 evolve_WFs_in_subspace 0.01200 7.36 2 5 6 22 m_CD_softpart 0.00700 4.29 1 6 7 12 energy_eigen_values 0.00500 3.07 2 7 8 10 modified_gram_schmidt 0.00400 2.45 2 8 9 23 m_CD_hardpart 0.00100 0.61 1 9 10 25 m_CD_mix_pulay 0.00100 0.61 1 10 Total cputime of ( 1103 )-th iteration 0.16300 / 232.849 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1104 18 1 20 ---- TOTAL ENERGY FOR 1104 -TH ITER= -78.604720239902 edel = -0.218610D-05 : SOLVER = SUBMAT + RMM3 KI= 30.067147842225 HA= 305.625277847904 XC= -23.859890843966 LO= -638.191157817314 NL= 17.379208723764 EW= 230.374694007485 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1105 18 1 21 ---- TOTAL ENERGY FOR 1105 -TH ITER= -78.604731750722 edel = -0.115108D-04 : SOLVER = SUBMAT + RMM3 KI= 30.068710826563 HA= 305.662659562306 XC= -23.860535906499 LO= -638.230366317179 NL= 17.380106076602 EW= 230.374694007485 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1106 18 1 22 ---- TOTAL ENERGY FOR 1106 -TH ITER= -78.604732461694 edel = -0.710972D-06 : SOLVER = SUBMAT + RMM3 KI= 30.068667449048 HA= 305.659523356094 XC= -23.860480422580 LO= -638.227102098797 NL= 17.379965247057 EW= 230.374694007485 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1107 18 1 23 ---- TOTAL ENERGY FOR 1107 -TH ITER= -78.604734034585 edel = -0.157289D-05 : SOLVER = SUBMAT + RMM3 KI= 30.068800349677 HA= 305.674170204813 XC= -23.860539334927 LO= -638.241946257409 NL= 17.380086995776 EW= 230.374694007485 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1108 18 1 24 ---- TOTAL ENERGY FOR 1108 -TH ITER= -78.604734530934 edel = -0.496349D-06 : SOLVER = SUBMAT + RMM3 KI= 30.068765632786 HA= 305.684473771364 XC= -23.860527015364 LO= -638.252188915166 NL= 17.380047987962 EW= 230.374694007485 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1109 18 1 25 ---- TOTAL ENERGY FOR 1109 -TH ITER= -78.604734581214 edel = -0.502808D-07 : SOLVER = SUBMAT + RMM3 KI= 30.068631270814 HA= 305.676241464273 XC= -23.860467772237 LO= -638.243835602715 NL= 17.380002051166 EW= 230.374694007485 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1110 18 1 26 ---- TOTAL ENERGY FOR 1110 -TH ITER= -78.604734710716 edel = -0.129501D-06 : SOLVER = SUBMAT + RMM3 KI= 30.068662945994 HA= 305.685955257807 XC= -23.860479327442 LO= -638.253592082326 NL= 17.380024487766 EW= 230.374694007485 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1111 18 1 27 ---- TOTAL ENERGY FOR 1111 -TH ITER= -78.604734689946 edel = 0.207701D-07 : SOLVER = SUBMAT + RMM3 KI= 30.068686264281 HA= 305.688774260088 XC= -23.860487097707 LO= -638.256445353446 NL= 17.380043229354 EW= 230.374694007485 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1112 18 1 28 ---- TOTAL ENERGY FOR 1112 -TH ITER= -78.604734785071 edel = -0.951251D-07 : SOLVER = SUBMAT + RMM3 KI= 30.068683883617 HA= 305.685805990440 XC= -23.860484386248 LO= -638.253469214875 NL= 17.380034934510 EW= 230.374694007485 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1113 18 1 29 ---- TOTAL ENERGY FOR 1113 -TH ITER= -78.604734819542 edel = -0.344711D-07 : SOLVER = SUBMAT + RMM3 KI= 30.068644752433 HA= 305.683198523919 XC= -23.860469200963 LO= -638.250819172055 NL= 17.380016269640 EW= 230.374694007485 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1114 18 1 30 ---- TOTAL ENERGY FOR 1114 -TH ITER= -78.604734823135 edel = -0.359294D-08 : SOLVER = SUBMAT + RMM3 KI= 30.068620164831 HA= 305.682202142572 XC= -23.860459988921 LO= -638.249799321332 NL= 17.380008172231 EW= 230.374694007485 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1115 18 1 31 ---- TOTAL ENERGY FOR 1115 -TH ITER= -78.604734828433 edel = -0.529856D-08 : SOLVER = SUBMAT + RMM3 KI= 30.068615988090 HA= 305.681753249550 XC= -23.860458492849 LO= -638.249347055397 NL= 17.380007474688 EW= 230.374694007485 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1116 18 1 32 ---- TOTAL ENERGY FOR 1116 -TH ITER= -78.604734833101 edel = -0.466723D-08 : SOLVER = SUBMAT + RMM3 KI= 30.068613433429 HA= 305.681444539876 XC= -23.860458350049 LO= -638.249037556798 NL= 17.380009092957 EW= 230.374694007485 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1117 18 1 33 ---- TOTAL ENERGY FOR 1117 -TH ITER= -78.604734841844 edel = -0.874329D-08 : SOLVER = SUBMAT + RMM3 KI= 30.068614188021 HA= 305.681857723337 XC= -23.860458448595 LO= -638.249453627529 NL= 17.380011315437 EW= 230.374694007485 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 1117) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 23.84 8 1 2 11 betar_dot_Psi 0.03100 18.02 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 15.70 36 3 4 8 m_XC_cal_potential 0.02400 13.95 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.14 2 5 6 22 m_CD_softpart 0.01000 5.81 1 6 7 10 modified_gram_schmidt 0.00800 4.65 2 7 8 12 energy_eigen_values 0.00400 2.33 2 8 9 23 m_CD_hardpart 0.00100 0.58 1 9 10 25 m_CD_mix_pulay 0.00100 0.58 1 10 Total cputime of ( 1117 )-th iteration 0.17200 / 235.141 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1118 18 1 34 ---- TOTAL ENERGY FOR 1118 -TH ITER= -78.604734842260 edel = -0.416065D-09 : SOLVER = SUBMAT + RMM3 KI= 30.068614845672 HA= 305.682059576210 XC= -23.860458833420 LO= -638.249657193392 NL= 17.380012755185 EW= 230.374694007485 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.4161D-09 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 1118 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 4 10.460107 1.795506 9.134704 -0.000143 0.000000 0.000853 0.000865 !forc 2 14 3.631780 5.386518 37.653628 0.000143 0.000000 -0.000853 0.000865 !forc 3 12 5.692567 1.795506 36.141466 0.000095 0.000000 -0.000761 0.000767 !forc 4 2 8.399319 5.386518 10.646865 -0.000095 0.000000 0.000761 0.000767 !forc 5 1 4.285179 5.386518 12.077845 0.000045 0.000000 0.000708 0.000709 !forc 6 11 9.806708 1.795506 34.710487 -0.000045 0.000000 -0.000708 0.000709 !forc 7 13 10.282136 5.386518 37.459798 -0.000031 0.000000 -0.000682 0.000683 !forc 8 3 3.809751 1.795506 9.328534 0.000031 0.000000 0.000682 0.000683 !forc 9 8 7.117932 5.386518 3.609311 0.000056 0.000000 0.000376 0.000380 !forc 10 18 6.973954 1.795506 43.179021 -0.000056 0.000000 -0.000376 0.000380 STRESS TENSOR KI 0.0041712597 0.0000000000 0.0000089910 0.0000000000 0.0041862874 0.0000000000 0.0000089910 0.0000000000 0.0042292832 STRESS TENSOR G1 -0.0004129211 -0.0000000000 -0.0000044880 -0.0000000000 -0.0004113563 -0.0000000000 -0.0000044880 -0.0000000000 -0.0004222286 STRESS TENSOR G2 0.0002927224 0.0000000000 0.0000029755 0.0000000000 0.0002926989 0.0000000000 0.0000029755 0.0000000000 0.0002982853 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014098357 -0.0000000000 0.0000000000 -0.0000000000 -0.0014098357 -0.0000000000 0.0000000000 -0.0000000000 -0.0014098357 STRESS TENSOR XC -0.0015300343 -0.0000000000 -0.0000015125 -0.0000000000 -0.0015284930 -0.0000000000 -0.0000015125 -0.0000000000 -0.0015337789 STRESS TENSOR LO -0.1292352533 0.0000000000 0.0013310784 0.0000000000 -0.1311234995 -0.0000000000 0.0013310784 -0.0000000000 0.1248966484 STRESS TENSOR HA 0.0624963028 -0.0000000000 -0.0004822552 -0.0000000000 0.0632855917 0.0000000000 -0.0004822552 0.0000000000 -0.0618020354 STRESS TENSOR NL 0.0051003503 -0.0000000000 -0.0000518408 -0.0000000000 0.0051044673 0.0000000000 -0.0000518408 0.0000000000 0.0050747595 STRESS TENSOR EW 0.0590039843 -0.0000000000 -0.0008044456 -0.0000000000 0.0600825654 0.0000000000 -0.0008044456 0.0000000000 -0.0708687119 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000066094 0.0000000000 0.0000000153 0.0000000000 0.0000069193 -0.0000000000 0.0000000153 -0.0000000000 -0.0000038351 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000066094 0.0000000000 0.0000000153 0.0000000000 0.0000069193 -0.0000000000 0.0000000153 -0.0000000000 -0.0000038351 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.28517879 5.38651762 12.07784516 0.3037148 0.7500000 0.2581724 !ion 2 8.39931946 5.38651762 10.64686545 0.5930439 0.7500000 0.2278303 !ion 3 3.80975101 1.79550587 9.32853371 0.2697737 0.2500000 0.1994306 !ion 4 10.46010674 1.79550587 9.13470372 0.7378316 0.2500000 0.1956451 !ion 5 0.07460474 1.79550587 6.86849105 0.0064445 0.2500000 0.1466931 !ion 6 6.97564711 1.79550587 6.19273234 0.4920635 0.2500000 0.1326284 !ion 7 0.00673873 5.38651762 4.21401593 0.0012065 0.7500000 0.0899983 !ion 8 7.11793235 5.38651762 3.60931103 0.5016295 0.7500000 0.0774623 !ion 9 3.36390276 5.38651762 1.29074999 0.2369957 0.7500000 0.0277454 !ion 10 10.85748961 5.38651762 1.27658481 0.7644365 0.7500000 0.0278418 !ion 11 9.80670798 1.79550587 34.71048672 0.6962852 0.2500000 0.7418276 !ion 12 5.69256731 1.79550587 36.14146643 0.4069561 0.2500000 0.7721697 !ion 13 10.28213576 5.38651762 37.45979817 0.7302263 0.7500000 0.8005694 !ion 14 3.63178003 5.38651762 37.65362816 0.2621684 0.7500000 0.8043549 !ion 15 -0.19018665 5.38651762 39.95525796 -0.0064445 0.7500000 0.8533069 !ion 16 7.11623966 5.38651762 40.59559954 0.5079365 0.7500000 0.8673716 !ion 17 -0.12232064 1.79550587 42.60973308 -0.0012065 0.2500000 0.9100017 !ion 18 6.97395442 1.79550587 43.17902085 0.4983705 0.2500000 0.9225377 !ion 19 10.72798401 1.79550587 45.49758189 0.7630043 0.2500000 0.9722546 !ion 20 3.23439716 1.79550587 45.51174707 0.2355635 0.2500000 0.9721582 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05191950 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.002651 0.012643 0.019654 0.067440 0.078765 0.094930 ik = 2 0.026241 0.038498 0.045290 0.095453 0.096930 0.126866 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 13 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07700 3 1 2 15 m_ES_Vnonlocal_W 0.04200 8 2 3 11 betar_dot_Psi 0.03000 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02800 36 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01400 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00500 2 8 9 10 modified_gram_schmidt 0.00400 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 23 m_CD_hardpart 0.00100 1 11 12 28 m_Force_term_Elocal_and_Epc 0.00100 1 12 13 30 m_CD_wd_chgq 0.00100 1 13 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303715 0.750000 0.258172 4.2852 5.3865 12.0778 1 1 1 !** 2 0.593044 0.750000 0.227830 8.3993 5.3865 10.6469 1 1 1 !** 3 0.269774 0.250000 0.199431 3.8098 1.7955 9.3285 1 1 1 !** 4 0.737832 0.250000 0.195645 10.4601 1.7955 9.1347 1 1 1 !** 5 0.006444 0.250000 0.146693 0.0746 1.7955 6.8685 1 1 1 !** 6 0.492063 0.250000 0.132628 6.9756 1.7955 6.1927 1 1 1 !** 7 0.001206 0.750000 0.089998 0.0067 5.3865 4.2140 1 1 1 !** 8 0.501630 0.750000 0.077462 7.1179 5.3865 3.6093 1 1 1 !** 9 0.236996 0.750000 0.027745 3.3639 5.3865 1.2907 1 1 1 !** 10 0.764436 0.750000 0.027842 10.8575 5.3865 1.2766 1 1 1 !** 11 0.696285 0.250000 0.741828 9.8067 1.7955 34.7105 1 1 1 !** 12 0.406956 0.250000 0.772170 5.6926 1.7955 36.1415 1 1 1 !** 13 0.730226 0.750000 0.800569 10.2821 5.3865 37.4598 1 1 1 !** 14 0.262168 0.750000 0.804355 3.6318 5.3865 37.6536 1 1 1 !** 15 -0.006444 0.750000 0.853307 -0.1902 5.3865 39.9553 1 1 1 !** 16 0.507937 0.750000 0.867372 7.1162 5.3865 40.5956 1 1 1 !** 17 -0.001206 0.250000 0.910002 -0.1223 1.7955 42.6097 1 1 1 !** 18 0.498370 0.250000 0.922538 6.9740 1.7955 43.1790 1 1 1 !** 19 0.763004 0.250000 0.972255 10.7280 1.7955 45.4976 1 1 1 !** 20 0.235564 0.250000 0.972158 3.2344 1.7955 45.5117 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2074686770 0.0000000000 -0.0354171272 b_vector 0.0000000000 7.1820234997 -0.0000000000 c_vector -0.1155819068 -0.0000000000 46.8237490089 -- stress tensor obtained from iteration_unit_cell 18 -- 0.0000066094 0.0000000000 0.0000000153 0.0000000000 0.0000069193 -0.0000000000 0.0000000153 -0.0000000000 -0.0000038351 -- current cps and pos -- 4.2851787949 5.3865176247 12.0778451588 0.3037148247 0.7500000000 0.2581724471 8.3993194620 5.3865176247 10.6468654513 0.5930438923 0.7500000000 0.2278303124 3.8097510121 1.7955058749 9.3285337114 0.2697737133 0.2500000000 0.1994305992 10.4601067384 1.7955058749 9.1347037187 0.7378316297 0.2500000000 0.1956450688 0.0746047449 1.7955058749 6.8684910535 0.0064444843 0.2500000000 0.1466930659 6.9756471123 1.7955058749 6.1927323403 0.4920634855 0.2500000000 0.1326284193 0.0067387344 5.3865176247 4.2140159294 0.0012064719 0.7500000000 0.0899983181 7.1179323495 5.3865176247 3.6093110276 0.5016295131 0.7500000000 0.0774623430 3.3639027635 5.3865176247 1.2907499901 0.2369957454 0.7500000000 0.0277454011 10.8574896105 5.3865176247 1.2765848070 0.7644364995 0.7500000000 0.0278418320 9.8067079753 1.7955058749 34.7104867229 0.6962851753 0.2500000000 0.7418275529 5.6925673082 1.7955058749 36.1414664304 0.4069561077 0.2500000000 0.7721696876 10.2821357581 5.3865176247 37.4597981703 0.7302262867 0.7500000000 0.8005694008 3.6317800319 5.3865176247 37.6536281630 0.2621683703 0.7500000000 0.8043549312 -0.1901866517 5.3865176247 39.9552579555 -0.0064444843 0.7500000000 0.8533069341 7.1162396579 5.3865176247 40.5955995415 0.5079365145 0.7500000000 0.8673715807 -0.1223206411 1.7955058749 42.6097330795 -0.0012064719 0.2500000000 0.9100016819 6.9739544207 1.7955058749 43.1790208541 0.4983704869 0.2500000000 0.9225376570 10.7279840068 1.7955058749 45.4975818916 0.7630042546 0.2500000000 0.9722545989 3.2343971597 1.7955058749 45.5117470748 0.2355635005 0.2500000000 0.9721581680 -- max. stress : 0.0000069193 -- -- force acting on the unit cell -- a_vector 0.0000939029 0.0000000000 0.0000003535 b_vector -0.0000000000 0.0000496945 0.0000000000 c_vector -0.0000000465 -0.0000000000 -0.0001795778 -- BFGS force acting on the unit cell -- a_vector 0.0096871262 0.0000000000 -0.0012604945 b_vector 0.0000000000 0.0065526883 -0.0000000000 c_vector -0.0042655723 0.0000000000 -0.0157950561 max: 0.0157950561 -- new lattice -- a_vector 14.2171558032 0.0000000000 -0.0366776217 b_vector 0.0000000000 7.1885761879 -0.0000000000 c_vector -0.1198474790 0.0000000000 46.8079539528 -- new cps and pos -- 4.2870196655 5.3914321409 12.0733844796 0.3037148247 0.7500000000 0.2581724471 8.4040925263 5.3914321409 10.6425193301 0.5930438923 0.7500000000 0.2278303124 3.8115136585 1.7971440470 9.3250436456 0.2697737133 0.2500000000 0.1994305992 10.4664196683 1.7971440470 9.1306834611 0.7378316297 0.2500000000 0.1956450688 0.0740414435 1.7971440470 6.8661659050 0.0064444843 0.2500000000 0.1466930659 6.9798480573 1.7971440470 6.1900172236 0.4920634855 0.2500000000 0.1326284193 0.0063665273 5.3914321409 4.2125928802 0.0012064719 0.7500000000 0.0899983181 7.1224612767 5.3914321409 3.6074552044 0.5016295131 0.7500000000 0.0774623430 3.3660802212 5.3914321409 1.2900130181 0.2369957454 0.7500000000 0.0277454011 10.8647760420 5.3914321409 1.2751814757 0.7644364995 0.7500000000 0.0278418320 9.8102886586 1.7971440470 34.6978918514 0.6962851753 0.2500000000 0.7418275529 5.6932157978 1.7971440470 36.1287570009 0.4069561077 0.2500000000 0.7721696876 10.2857946656 5.3914321409 37.4462326855 0.7302262867 0.7500000000 0.8005694008 3.6308886558 5.3914321409 37.6405928699 0.2621683703 0.7500000000 0.8043549312 -0.1938889226 5.3914321409 39.9417880478 -0.0064444843 0.7500000000 0.8533069341 7.1174602669 5.3914321409 40.5812591075 0.5079365145 0.7500000000 0.8673715807 -0.1262140063 1.7971440470 42.5953610726 -0.0012064719 0.2500000000 0.9100016819 6.9748470475 1.7971440470 43.1638211267 0.4983704869 0.2500000000 0.9225376570 10.7312281030 1.7971440470 45.4812633129 0.7630042546 0.2500000000 0.9722545989 3.2325322822 1.7971440470 45.4960948554 0.2355635005 0.2500000000 0.9721581680 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4419 -0.0000 0.0003 14.2172 0.0000 -0.1198 0.0000 0.8741 0.0000 0.0000 7.1886 0.0000 0.0011 -0.0000 0.1342 -0.0367 -0.0000 46.8080 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.21720 a2= 7.18858 a3= 46.80811 a.u. a = 90.00000 b = 90.29451 g = 90.00000 deg. axis angle 18.69246 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4419 -0.0000 0.0003 14.2172 0.0000 -0.1198 0.0000 0.8741 0.0000 0.0000 7.1886 0.0000 0.0011 -0.0000 0.1342 -0.0367 -0.0000 46.8080 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.287019666 5.391432141 12.073384480 0.000000000 2 8.404092526 5.391432141 10.642519330 0.000000000 3 3.811513658 1.797144047 9.325043646 0.000000000 4 10.466419668 1.797144047 9.130683461 0.000000000 5 0.074041444 1.797144047 6.866165905 0.000000000 6 6.979848057 1.797144047 6.190017224 0.000000000 7 0.006366527 5.391432141 4.212592880 0.000000000 8 7.122461277 5.391432141 3.607455204 0.000000000 9 3.366080221 5.391432141 1.290013018 0.000000000 10 10.864776042 5.391432141 1.275181476 0.000000000 11 9.810288659 1.797144047 34.697891851 0.000000000 12 5.693215798 1.797144047 36.128757001 0.000000000 13 10.285794666 5.391432141 37.446232685 0.000000000 14 3.630888656 5.391432141 37.640592870 0.000000000 15 -0.193888923 5.391432141 39.941788048 0.000000000 16 7.117460267 5.391432141 40.581259107 0.000000000 17 -0.126214006 1.797144047 42.595361073 0.000000000 18 6.974847047 1.797144047 43.163821127 0.000000000 19 10.731228103 1.797144047 45.481263313 0.000000000 20 3.232532282 1.797144047 45.496094855 0.000000000 === Symmetrized internal coordinates === 1 0.303714825 0.750000000 0.258172447 2 0.593043892 0.750000000 0.227830312 3 0.269773713 0.250000000 0.199430599 4 0.737831630 0.250000000 0.195645069 5 0.006444484 0.250000000 0.146693066 6 0.492063486 0.250000000 0.132628419 7 0.001206472 0.750000000 0.089998318 8 0.501629513 0.750000000 0.077462343 9 0.236995745 0.750000000 0.027745401 10 0.764436500 0.750000000 0.027841832 11 0.696285175 0.250000000 0.741827553 12 0.406956108 0.250000000 0.772169688 13 0.730226287 0.750000000 0.800569401 14 0.262168370 0.750000000 0.804354931 15 -0.006444484 0.750000000 0.853306934 16 0.507936514 0.750000000 0.867371581 17 -0.001206472 0.250000000 0.910001682 18 0.498370487 0.250000000 0.922537657 19 0.763004255 0.250000000 0.972254599 20 0.235563500 0.250000000 0.972158168 === Lattice parameters === a ,b ,c = 14.21720311 7.18857619 46.80810738 Bohr alpha,beta,gamma = 90.00000000 90.29451242 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 3.5943 0.0000 1.0000 0.0000 0.5000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 3.5943 -0.0000 -1.0000 -0.0000 0.5000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 60 KNXP,KNYP,KNZP = 19 10 60 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 60 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5197 41307 41307 !pwBS kgp_reduced = 41307 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 41307 !kgp = 41307 !kgp_reduced = 41307 !|| ista_kngp, iend_kngp = 1, 2066, mp_kngp = 2066, kngp = 41307 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 633 n_rGpv = 19 10 60 mmdim = 38 20 120 !pwBS: g_list size = 38 20 120 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 67365760 68015232 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 68019776 63383488 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1103 -0.3278 0.0668 -0.2500 -0.3750 0.5000 0.5000 2 -0.1103 -0.1093 0.0668 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5195 5195 6407 !# JJT(=sum(iba)) = 10345 MEAN GRV = 3.99977188 !# pwbs kg_gamma = 0 ! iba( 1) = 5150, nbase( 5150, 1) = 6407 ! iba( 2) = 5195, nbase( 5195, 2) = 5855 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2066, mp_kgpm = 2066, kgpm = 41307 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5150 <> !|| ik = 2 iba( 2) = 5195 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.001995893603 !PP TOTAL ENERGY CORRECTION FROM PS = -0.1995893603D-02 alf = 2.166667 aamin = 13.000000 ! kg = 41307 newldg = 13735 Ewald sum = 0.229806381223D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 17 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.88600 1 1 2 8 m_XC_cal_potential 0.08900 4 2 3 15 m_ES_Vnonlocal_W 0.04200 8 3 4 11 betar_dot_Psi 0.03600 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03300 42 5 6 2 m_PP_vanderbilt_type 0.01700 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 16 evolve_WFs_in_subspace 0.01400 2 8 9 4 m_PP_local_part 0.01100 1 9 10 12 energy_eigen_values 0.01100 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00600 4 12 13 23 m_CD_hardpart 0.00100 1 13 14 25 m_CD_mix_pulay 0.00100 1 14 15 6 m_IS_structure_factor 0.00100 1 15 16 28 m_Force_term_Elocal_and_Epc 0.00100 1 16 17 30 m_CD_wd_chgq 0.00100 1 17 <> ---- iteration(total, unitcell, ionic, elelctronic) = 1119 19 1 1 ---- TOTAL ENERGY FOR 1119 -TH ITER= -47.922553451557 edel = 0.306822D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.285789155470 HA= 233.601612892079 XC= -21.852280803439 LO= -558.254885868311 NL= 17.491018953102 EW= 229.806381222635 PC= 0.000000000000 EN= -0.000189003094 PHYSICALLY CORRECT ENERGY = -47.922458950010 ### Warning(4202): Number of <> = 1079, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 1119) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.22 6 1 2 17 decide_correction_vector 0.05700 21.84 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04500 17.24 54 3 4 15 m_ES_Vnonlocal_W 0.04000 15.33 8 4 5 20 prepare_Hloc_phi 0.04000 15.33 6 5 6 11 betar_dot_Psi 0.03100 11.88 10 6 7 8 m_XC_cal_potential 0.02300 8.81 2 7 8 16 evolve_WFs_in_subspace 0.01300 4.98 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00800 3.07 6 9 10 22 m_CD_softpart 0.00800 3.07 1 10 Total cputime of ( 1119 )-th iteration 0.26100 / 236.651 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1120 19 1 2 ---- TOTAL ENERGY FOR 1120 -TH ITER= -76.094446704292 edel = -0.281719D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.730399880723 HA= 322.212167878517 XC= -24.258133523753 LO= -657.242600903796 NL= 20.657338741382 EW= 229.806381222635 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 134, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1121 19 1 3 ---- TOTAL ENERGY FOR 1121 -TH ITER= -77.670252341313 edel = -0.157581D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.705988353718 HA= 323.998360680733 XC= -24.394587325152 LO= -658.413975809254 NL= 19.627580536007 EW= 229.806381222635 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1122 19 1 4 ---- TOTAL ENERGY FOR 1122 -TH ITER= -78.151675768844 edel = -0.481423D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.241710023836 HA= 320.431815437281 XC= -24.284928932706 LO= -654.252034475224 NL= 18.905380955335 EW= 229.806381222635 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1123 19 1 5 ---- TOTAL ENERGY FOR 1123 -TH ITER= -78.447827277142 edel = -0.296152D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.341269454919 HA= 315.155436186168 XC= -23.965165131389 LO= -647.433128993675 NL= 17.647379984201 EW= 229.806381222635 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1124 19 1 6 ---- TOTAL ENERGY FOR 1124 -TH ITER= -78.477653016759 edel = -0.298257D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.339771768205 HA= 314.455442017391 XC= -23.962881728602 LO= -646.724688330539 NL= 17.608322034151 EW= 229.806381222635 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1125 19 1 7 ---- TOTAL ENERGY FOR 1125 -TH ITER= -78.508026862903 edel = -0.303738D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.319364484621 HA= 313.317580218050 XC= -23.955768950880 LO= -645.486286528172 NL= 17.490702690844 EW= 229.806381222635 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1126 19 1 8 ---- TOTAL ENERGY FOR 1126 -TH ITER= -78.513686015504 edel = -0.565915D-02 : SOLVER = SUBMAT + PKOSUGI KI= 30.311453010495 HA= 313.078701022917 XC= -23.952330549347 LO= -645.237238077138 NL= 17.479347354935 EW= 229.806381222635 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1127 19 1 9 ---- TOTAL ENERGY FOR 1127 -TH ITER= -78.526355034620 edel = -0.126690D-01 : SOLVER = SUBMAT + RMM3 KI= 30.299249138046 HA= 312.600460428063 XC= -23.946633344046 LO= -644.783548906292 NL= 17.497736426975 EW= 229.806381222635 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 487, (node 0) = 0 << CPU Time Consumption -- TOP 8 Subroutines ( 1127) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04200 26.25 8 1 2 11 betar_dot_Psi 0.03200 20.00 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02400 15.00 36 3 4 8 m_XC_cal_potential 0.02300 14.37 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.12 2 5 6 22 m_CD_softpart 0.00700 4.38 1 6 7 12 energy_eigen_values 0.00400 2.50 2 7 8 10 modified_gram_schmidt 0.00200 1.25 2 8 Total cputime of ( 1127 )-th iteration 0.16000 / 238.643 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1128 19 1 10 ---- TOTAL ENERGY FOR 1128 -TH ITER= -78.554365536157 edel = -0.280105D-01 : SOLVER = SUBMAT + RMM3 KI= 30.192532318752 HA= 310.207806628495 XC= -23.905924072333 LO= -642.299735583341 NL= 17.444573949634 EW= 229.806381222635 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2400, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1129 19 1 11 ---- TOTAL ENERGY FOR 1129 -TH ITER= -78.585432622039 edel = -0.310671D-01 : SOLVER = SUBMAT + RMM3 KI= 30.121031667748 HA= 307.745059477007 XC= -23.880399451114 LO= -639.785035517895 NL= 17.407529979581 EW= 229.806381222635 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3353, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1130 19 1 12 ---- TOTAL ENERGY FOR 1130 -TH ITER= -78.601656734727 edel = -0.162241D-01 : SOLVER = SUBMAT + RMM3 KI= 30.107943800710 HA= 306.076728730652 XC= -23.876413020722 LO= -638.118710035390 NL= 17.402412567388 EW= 229.806381222635 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4477, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1131 19 1 13 ---- TOTAL ENERGY FOR 1131 -TH ITER= -78.597834143502 edel = 0.382259D-02 : SOLVER = SUBMAT + RMM3 KI= 30.114085012081 HA= 305.362110536332 XC= -23.877221900623 LO= -637.408168112927 NL= 17.404979099000 EW= 229.806381222635 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4144, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1132 19 1 14 ---- TOTAL ENERGY FOR 1132 -TH ITER= -78.596664962722 edel = 0.116918D-02 : SOLVER = SUBMAT + RMM3 KI= 30.102096656492 HA= 305.118667669017 XC= -23.872715067039 LO= -637.149228371838 NL= 17.398132928012 EW= 229.806381222635 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3014, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1133 19 1 15 ---- TOTAL ENERGY FOR 1133 -TH ITER= -78.603990657571 edel = -0.732569D-02 : SOLVER = SUBMAT + RMM3 KI= 30.089126478459 HA= 305.768109711002 XC= -23.866822018275 LO= -637.796958822244 NL= 17.396172770852 EW= 229.806381222635 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3023, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1134 19 1 16 ---- TOTAL ENERGY FOR 1134 -TH ITER= -78.603860077508 edel = 0.130580D-03 : SOLVER = SUBMAT + RMM3 KI= 30.064402780255 HA= 305.633091822927 XC= -23.857580356198 LO= -637.626178511058 NL= 17.376022963931 EW= 229.806381222635 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1580, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1135 19 1 17 ---- TOTAL ENERGY FOR 1135 -TH ITER= -78.604475854529 edel = -0.615777D-03 : SOLVER = SUBMAT + RMM3 KI= 30.063509047577 HA= 305.572183561397 XC= -23.857826517962 LO= -637.567722852817 NL= 17.378999684641 EW= 229.806381222635 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 508, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1136 19 1 18 ---- TOTAL ENERGY FOR 1136 -TH ITER= -78.604376453501 edel = 0.994010D-04 : SOLVER = SUBMAT + RMM3 KI= 30.057851924218 HA= 305.509885452703 XC= -23.855712941232 LO= -637.500064080596 NL= 17.377281968772 EW= 229.806381222635 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1137 19 1 19 ---- TOTAL ENERGY FOR 1137 -TH ITER= -78.604923589887 edel = -0.547136D-03 : SOLVER = SUBMAT + RMM3 KI= 30.058202361963 HA= 305.229081544851 XC= -23.855702136343 LO= -637.221378655758 NL= 17.378492072766 EW= 229.806381222635 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 1137) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 23.84 8 1 2 11 betar_dot_Psi 0.03000 17.44 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 16.86 36 3 4 8 m_XC_cal_potential 0.02300 13.37 2 4 5 16 evolve_WFs_in_subspace 0.01700 9.88 2 5 6 10 modified_gram_schmidt 0.00700 4.07 2 6 7 22 m_CD_softpart 0.00700 4.07 1 7 8 12 energy_eigen_values 0.00600 3.49 2 8 9 25 m_CD_mix_pulay 0.00200 1.16 1 9 10 23 m_CD_hardpart 0.00100 0.58 1 10 Total cputime of ( 1137 )-th iteration 0.17200 / 240.263 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1138 19 1 20 ---- TOTAL ENERGY FOR 1138 -TH ITER= -78.604963001187 edel = -0.394113D-04 : SOLVER = SUBMAT + RMM3 KI= 30.055348236531 HA= 305.150722112757 XC= -23.854694722093 LO= -637.138564945976 NL= 17.375845094960 EW= 229.806381222635 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 1138) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04300 26.71 8 1 2 11 betar_dot_Psi 0.03100 19.25 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 16.77 36 3 4 8 m_XC_cal_potential 0.02400 14.91 2 4 5 16 evolve_WFs_in_subspace 0.01200 7.45 2 5 6 22 m_CD_softpart 0.00800 4.97 1 6 7 12 energy_eigen_values 0.00400 2.48 2 7 8 10 modified_gram_schmidt 0.00200 1.24 2 8 9 25 m_CD_mix_pulay 0.00100 0.62 1 9 Total cputime of ( 1138 )-th iteration 0.16100 / 240.424 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1139 19 1 21 ---- TOTAL ENERGY FOR 1139 -TH ITER= -78.604963321675 edel = -0.320488D-06 : SOLVER = SUBMAT + RMM3 KI= 30.055489448535 HA= 305.139175583786 XC= -23.854805339639 LO= -637.127244589214 NL= 17.376040352223 EW= 229.806381222635 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1140 19 1 22 ---- TOTAL ENERGY FOR 1140 -TH ITER= -78.604970453167 edel = -0.713149D-05 : SOLVER = SUBMAT + RMM3 KI= 30.053335543018 HA= 305.083262327476 XC= -23.853954095814 LO= -637.068784284370 NL= 17.374788833888 EW= 229.806381222635 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1141 19 1 23 ---- TOTAL ENERGY FOR 1141 -TH ITER= -78.604974444887 edel = -0.399172D-05 : SOLVER = SUBMAT + RMM3 KI= 30.052796227004 HA= 305.084725596145 XC= -23.853760105288 LO= -637.069788664401 NL= 17.374671279019 EW= 229.806381222635 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1142 19 1 24 ---- TOTAL ENERGY FOR 1142 -TH ITER= -78.604975030505 edel = -0.585618D-06 : SOLVER = SUBMAT + RMM3 KI= 30.052614933634 HA= 305.087518682203 XC= -23.853686027503 LO= -637.072433710042 NL= 17.374629868568 EW= 229.806381222635 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1143 19 1 25 ---- TOTAL ENERGY FOR 1143 -TH ITER= -78.604975398998 edel = -0.368493D-06 : SOLVER = SUBMAT + RMM3 KI= 30.052752401554 HA= 305.091029387504 XC= -23.853743549929 LO= -637.076132165296 NL= 17.374737304534 EW= 229.806381222635 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1144 19 1 26 ---- TOTAL ENERGY FOR 1144 -TH ITER= -78.604975456923 edel = -0.579248D-07 : SOLVER = SUBMAT + RMM3 KI= 30.053080758926 HA= 305.106074339725 XC= -23.853869427449 LO= -637.091538498429 NL= 17.374896147669 EW= 229.806381222635 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1145 19 1 27 ---- TOTAL ENERGY FOR 1145 -TH ITER= -78.604975631992 edel = -0.175069D-06 : SOLVER = SUBMAT + RMM3 KI= 30.052910148915 HA= 305.102972279977 XC= -23.853800696520 LO= -637.088239765175 NL= 17.374801178177 EW= 229.806381222635 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1146 19 1 28 ---- TOTAL ENERGY FOR 1146 -TH ITER= -78.604975698713 edel = -0.667204D-07 : SOLVER = SUBMAT + RMM3 KI= 30.052819162027 HA= 305.099968082537 XC= -23.853765127317 LO= -637.085142935921 NL= 17.374763897327 EW= 229.806381222635 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1147 19 1 29 ---- TOTAL ENERGY FOR 1147 -TH ITER= -78.604975702824 edel = -0.411114D-08 : SOLVER = SUBMAT + RMM3 KI= 30.052886695338 HA= 305.101292672235 XC= -23.853791013537 LO= -637.086552024105 NL= 17.374806744610 EW= 229.806381222635 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1148 19 1 30 ---- TOTAL ENERGY FOR 1148 -TH ITER= -78.604975733310 edel = -0.304863D-07 : SOLVER = SUBMAT + RMM3 KI= 30.052810642384 HA= 305.099151853123 XC= -23.853761100311 LO= -637.084329275873 NL= 17.374770924732 EW= 229.806381222635 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1149 19 1 31 ---- TOTAL ENERGY FOR 1149 -TH ITER= -78.604975754725 edel = -0.214155D-07 : SOLVER = SUBMAT + RMM3 KI= 30.052788502218 HA= 305.098210638947 XC= -23.853752509877 LO= -637.083365041458 NL= 17.374761432811 EW= 229.806381222635 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1150 19 1 32 ---- TOTAL ENERGY FOR 1150 -TH ITER= -78.604975757805 edel = -0.307988D-08 : SOLVER = SUBMAT + RMM3 KI= 30.052782232080 HA= 305.098292596043 XC= -23.853750271836 LO= -637.083437088491 NL= 17.374755551764 EW= 229.806381222635 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1151 19 1 33 ---- TOTAL ENERGY FOR 1151 -TH ITER= -78.604975767833 edel = -0.100276D-07 : SOLVER = SUBMAT + RMM3 KI= 30.052791001448 HA= 305.098480861979 XC= -23.853753701191 LO= -637.083634521330 NL= 17.374759368627 EW= 229.806381222635 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1152 19 1 34 ---- TOTAL ENERGY FOR 1152 -TH ITER= -78.604975768719 edel = -0.885649D-09 : SOLVER = SUBMAT + RMM3 KI= 30.052790151214 HA= 305.098463035011 XC= -23.853753434546 LO= -637.083617848814 NL= 17.374761105782 EW= 229.806381222635 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.8856D-09 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 1152 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 4 10.466420 1.797144 9.130683 -0.000310 0.000000 0.000952 0.001001 !forc 2 14 3.630889 5.391432 37.640593 0.000310 0.000000 -0.000952 0.001001 !forc 3 12 5.693216 1.797144 36.128757 0.000087 0.000000 -0.000730 0.000735 !forc 4 2 8.404093 5.391432 10.642519 -0.000087 0.000000 0.000730 0.000735 !forc 5 13 10.285795 5.391432 37.446233 -0.000042 0.000000 -0.000696 0.000698 !forc 6 3 3.811514 1.797144 9.325044 0.000042 0.000000 0.000696 0.000698 !forc 7 11 9.810289 1.797144 34.697892 -0.000301 0.000000 -0.000547 0.000625 !forc 8 1 4.287020 5.391432 12.073384 0.000301 0.000000 0.000547 0.000625 !forc 9 7 0.006367 5.391432 4.212593 0.000100 0.000000 0.000422 0.000433 !forc 10 17 -0.126214 1.797144 42.595361 -0.000100 0.000000 -0.000422 0.000433 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 41307 newldg = 13735 Ewald sum = 0.229638384158D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 1152) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 19.62 8 1 2 11 betar_dot_Psi 0.03800 18.18 12 2 3 8 m_XC_cal_potential 0.03600 17.22 3 3 4 13 m_ES_WF_in_Rspace(1) 0.03200 15.31 42 4 5 26 m_Force_term_drv_of_flmt 0.01600 7.66 1 5 6 16 evolve_WFs_in_subspace 0.01400 6.70 2 6 7 12 energy_eigen_values 0.01000 4.78 4 7 8 22 m_CD_softpart 0.00700 3.35 1 8 9 10 modified_gram_schmidt 0.00400 1.91 4 9 10 23 m_CD_hardpart 0.00100 0.48 1 10 Total cputime of ( 1152 )-th iteration 0.20900 / 242.738 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1153 19 2 1 ---- TOTAL ENERGY FOR 1153 -TH ITER= -78.604994958600 edel = -0.191899D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.051220236068 HA= 304.929371134553 XC= -23.853072252390 LO= -636.745074313496 NL= 17.374176079098 EW= 229.638384157568 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 1153) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.22 6 1 2 17 decide_correction_vector 0.05500 21.07 6 2 3 15 m_ES_Vnonlocal_W 0.04400 16.86 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04300 16.48 54 4 5 20 prepare_Hloc_phi 0.04000 15.33 6 5 6 11 betar_dot_Psi 0.03000 11.49 10 6 7 8 m_XC_cal_potential 0.02300 8.81 2 7 8 16 evolve_WFs_in_subspace 0.01200 4.60 2 8 9 22 m_CD_softpart 0.00800 3.07 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.30 6 10 Total cputime of ( 1153 )-th iteration 0.26100 / 242.999 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1154 19 2 2 ---- TOTAL ENERGY FOR 1154 -TH ITER= -78.604995043249 edel = -0.846483D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.051090463186 HA= 304.921984921718 XC= -23.853030664534 LO= -636.737629326797 NL= 17.374205405611 EW= 229.638384157568 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1155 19 2 3 ---- TOTAL ENERGY FOR 1155 -TH ITER= -78.604995178989 edel = -0.135740D-06 : SOLVER = SUBMAT + RMM3 KI= 30.051102036861 HA= 304.924484304958 XC= -23.853039751921 LO= -636.740141841458 NL= 17.374215915003 EW= 229.638384157568 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 1155) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.00 8 1 2 11 betar_dot_Psi 0.03300 20.62 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 18.13 36 3 4 8 m_XC_cal_potential 0.02400 15.00 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.12 2 5 6 22 m_CD_softpart 0.00700 4.38 1 6 7 12 energy_eigen_values 0.00500 3.12 2 7 8 10 modified_gram_schmidt 0.00200 1.25 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 1155 )-th iteration 0.16000 / 243.420 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1156 19 2 4 ---- TOTAL ENERGY FOR 1156 -TH ITER= -78.604995257353 edel = -0.783644D-07 : SOLVER = SUBMAT + RMM3 KI= 30.051104281800 HA= 304.926958852608 XC= -23.853040046063 LO= -636.742620483448 NL= 17.374217980182 EW= 229.638384157568 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1157 19 2 5 ---- TOTAL ENERGY FOR 1157 -TH ITER= -78.604995310427 edel = -0.530733D-07 : SOLVER = SUBMAT + RMM3 KI= 30.051131406375 HA= 304.931864150443 XC= -23.853051549796 LO= -636.747560974161 NL= 17.374237499145 EW= 229.638384157568 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1158 19 2 6 ---- TOTAL ENERGY FOR 1158 -TH ITER= -78.604995312892 edel = -0.246581D-08 : SOLVER = SUBMAT + RMM3 KI= 30.051132230737 HA= 304.932041451316 XC= -23.853050793259 LO= -636.747745073519 NL= 17.374242714265 EW= 229.638384157568 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1159 19 2 7 ---- TOTAL ENERGY FOR 1159 -TH ITER= -78.604995313300 edel = -0.407582D-09 : SOLVER = SUBMAT + RMM3 KI= 30.051132853907 HA= 304.932100937685 XC= -23.853050787757 LO= -636.747808035995 NL= 17.374245561292 EW= 229.638384157568 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.4076D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.779664970129D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 1159 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 4 10.465336 1.797144 9.134016 -0.000132 0.000000 0.000768 0.000780 !forc 2 14 3.631973 5.391432 37.637260 0.000132 0.000000 -0.000768 0.000780 !forc 3 12 5.693520 1.797144 36.126203 0.000036 0.000000 -0.000703 0.000704 !forc 4 2 8.403788 5.391432 10.645074 -0.000036 0.000000 0.000703 0.000704 !forc 5 1 4.288074 5.391432 12.075300 0.000171 0.000000 0.000590 0.000614 !forc 6 11 9.809234 1.797144 34.695977 -0.000171 0.000000 -0.000590 0.000614 !forc 7 13 10.285647 5.391432 37.443796 -0.000019 0.000000 -0.000563 0.000563 !forc 8 3 3.811661 1.797144 9.327481 0.000019 0.000000 0.000563 0.000563 !forc 9 5 0.073790 1.797144 6.867227 -0.000113 0.000000 0.000479 0.000492 !forc 10 15 -0.193637 5.391432 39.940727 0.000113 0.000000 -0.000479 0.000492 STRESS TENSOR KI 0.0041634707 -0.0000000000 0.0000092969 -0.0000000000 0.0041774568 0.0000000000 0.0000092969 0.0000000000 0.0042227983 STRESS TENSOR G1 -0.0004125637 0.0000000000 -0.0000044805 0.0000000000 -0.0004109764 -0.0000000000 -0.0000044805 -0.0000000000 -0.0004219303 STRESS TENSOR G2 0.0002924252 -0.0000000000 0.0000029703 -0.0000000000 0.0002923838 0.0000000000 0.0000029703 0.0000000000 0.0002980306 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014074961 0.0000000000 -0.0000000000 0.0000000000 -0.0014074961 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014074961 STRESS TENSOR XC -0.0015276347 0.0000000000 -0.0000015101 0.0000000000 -0.0015260887 -0.0000000000 -0.0000015101 -0.0000000000 -0.0015313958 STRESS TENSOR LO -0.1287532292 0.0000000000 0.0013481416 0.0000000000 -0.1306433082 -0.0000000000 0.0013481416 -0.0000000000 0.1244191438 STRESS TENSOR HA 0.0622594885 -0.0000000000 -0.0004913132 -0.0000000000 0.0630486554 0.0000000000 -0.0004913132 0.0000000000 -0.0615652110 STRESS TENSOR NL 0.0050921411 -0.0000000000 -0.0000515971 -0.0000000000 0.0050966666 0.0000000000 -0.0000515971 0.0000000000 0.0050661528 STRESS TENSOR EW 0.0587695353 -0.0000000000 -0.0008125817 -0.0000000000 0.0598504776 0.0000000000 -0.0008125817 0.0000000000 -0.0706166028 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000037717 -0.0000000000 0.0000004363 -0.0000000000 0.0000038595 -0.0000000000 0.0000004363 -0.0000000000 -0.0000051147 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000037717 -0.0000000000 0.0000004363 -0.0000000000 0.0000038595 -0.0000000000 0.0000004363 -0.0000000000 -0.0000051147 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.28807390 5.39143214 12.07529975 0.3037893 0.7500000 0.2582134 !ion 2 8.40378786 5.39143214 10.64507354 0.5930229 0.7500000 0.2278849 !ion 3 3.81166115 1.79714405 9.32748070 0.2697845 0.2500000 0.1994827 !ion 4 10.46533562 1.79714405 9.13401604 0.7377560 0.2500000 0.1957162 !ion 5 0.07378953 1.79714405 6.86722707 0.0064270 0.2500000 0.1467157 !ion 6 6.97994810 1.79714405 6.19105745 0.4920707 0.2500000 0.1326506 !ion 7 0.00671530 5.39143214 4.21406897 0.0012313 0.7500000 0.0900299 !ion 8 7.12271665 5.39143214 3.60888936 0.5016477 0.7500000 0.0774930 !ion 9 3.36618072 5.39143214 1.28982541 0.2370028 0.7500000 0.0277414 !ion 10 10.86402446 5.39143214 1.27494245 0.7643836 0.7500000 0.0278367 !ion 11 9.80923443 1.79714405 34.69597658 0.6962107 0.2500000 0.7417866 !ion 12 5.69352047 1.79714405 36.12620279 0.4069771 0.2500000 0.7721151 !ion 13 10.28564718 5.39143214 37.44379563 0.7302155 0.7500000 0.8005173 !ion 14 3.63197271 5.39143214 37.63726029 0.2622440 0.7500000 0.8042838 !ion 15 -0.19363701 5.39143214 39.94072688 -0.0064270 0.7500000 0.8532843 !ion 16 7.11736022 5.39143214 40.58021888 0.5079293 0.7500000 0.8673494 !ion 17 -0.12656277 1.79714405 42.59388498 -0.0012313 0.2500000 0.9099701 !ion 18 6.97459167 1.79714405 43.16238697 0.4983523 0.2500000 0.9225070 !ion 19 10.73112760 1.79714405 45.48145092 0.7629972 0.2500000 0.9722586 !ion 20 3.23328386 1.79714405 45.49633388 0.2356164 0.2500000 0.9721633 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05167554 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.002409 0.012475 0.019491 0.067234 0.078557 0.094734 ik = 2 0.026031 0.038321 0.045092 0.095100 0.096560 0.126316 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 13 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.04200 8 2 3 11 betar_dot_Psi 0.03200 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02900 36 4 5 26 m_Force_term_drv_of_flmt 0.01500 1 5 6 16 evolve_WFs_in_subspace 0.01200 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00600 2 8 9 10 modified_gram_schmidt 0.00200 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 23 m_CD_hardpart 0.00100 1 11 12 27 m_Force_term_drv_of_vlhxcQ 0.00100 1 12 13 30 m_CD_wd_chgq 0.00100 1 13 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303789 0.750000 0.258213 4.2881 5.3914 12.0753 1 1 1 !** 2 0.593023 0.750000 0.227885 8.4038 5.3914 10.6451 1 1 1 !** 3 0.269785 0.250000 0.199483 3.8117 1.7971 9.3275 1 1 1 !** 4 0.737756 0.250000 0.195716 10.4653 1.7971 9.1340 1 1 1 !** 5 0.006427 0.250000 0.146716 0.0738 1.7971 6.8672 1 1 1 !** 6 0.492071 0.250000 0.132651 6.9799 1.7971 6.1911 1 1 1 !** 7 0.001231 0.750000 0.090030 0.0067 5.3914 4.2141 1 1 1 !** 8 0.501648 0.750000 0.077493 7.1227 5.3914 3.6089 1 1 1 !** 9 0.237003 0.750000 0.027741 3.3662 5.3914 1.2898 1 1 1 !** 10 0.764384 0.750000 0.027837 10.8640 5.3914 1.2749 1 1 1 !** 11 0.696211 0.250000 0.741787 9.8092 1.7971 34.6960 1 1 1 !** 12 0.406977 0.250000 0.772115 5.6935 1.7971 36.1262 1 1 1 !** 13 0.730215 0.750000 0.800517 10.2856 5.3914 37.4438 1 1 1 !** 14 0.262244 0.750000 0.804284 3.6320 5.3914 37.6373 1 1 1 !** 15 -0.006427 0.750000 0.853284 -0.1936 5.3914 39.9407 1 1 1 !** 16 0.507929 0.750000 0.867349 7.1174 5.3914 40.5802 1 1 1 !** 17 -0.001231 0.250000 0.909970 -0.1266 1.7971 42.5939 1 1 1 !** 18 0.498352 0.250000 0.922507 6.9746 1.7971 43.1624 1 1 1 !** 19 0.762997 0.250000 0.972259 10.7311 1.7971 45.4815 1 1 1 !** 20 0.235616 0.250000 0.972163 3.2333 1.7971 45.4963 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2171558032 0.0000000000 -0.0366776217 b_vector 0.0000000000 7.1885761879 -0.0000000000 c_vector -0.1198474790 0.0000000000 46.8079539528 -- stress tensor obtained from iteration_unit_cell 19 -- 0.0000037717 -0.0000000000 0.0000004363 -0.0000000000 0.0000038595 -0.0000000000 0.0000004363 -0.0000000000 -0.0000051147 -- current cps and pos -- 4.2880738960 5.3914321409 12.0752997542 0.3037893221 0.7500000000 0.2582134232 8.4037878585 5.3914321409 10.6450735368 0.5930229226 0.7500000000 0.2278848637 3.8116611468 1.7971440470 9.3274806996 0.2697845262 0.2500000000 0.1994826726 10.4653356180 1.7971440470 9.1340160372 0.7377559800 0.2500000000 0.1957162063 0.0737895300 1.7971440470 6.8672270697 0.0064269563 0.2500000000 0.1467157228 6.9799481007 1.7971440470 6.1910574518 0.4920707097 0.2500000000 0.1326506483 0.0067152953 5.3914321409 4.2140689689 0.0012312694 0.7500000000 0.0900298726 7.1227166502 5.3914321409 3.6088893629 0.5016477339 0.7500000000 0.0774929964 3.3661807210 5.3914321409 1.2898254087 0.2370027806 0.7500000000 0.0277413986 10.8640244620 5.3914321409 1.2749424479 0.7643835918 0.7500000000 0.0278366839 9.8092344281 1.7971440470 34.6959765769 0.6962106779 0.2500000000 0.7417865768 5.6935204657 1.7971440470 36.1262027943 0.4069770774 0.2500000000 0.7721151363 10.2856471773 5.3914321409 37.4437956314 0.7302154738 0.7500000000 0.8005173274 3.6319727062 5.3914321409 37.6372602939 0.2622440200 0.7500000000 0.8042837937 -0.1936370091 5.3914321409 39.9407268831 -0.0064269563 0.7500000000 0.8532842772 7.1173602234 5.3914321409 40.5802188792 0.5079292903 0.7500000000 0.8673493517 -0.1265627744 1.7971440470 42.5938849839 -0.0012312694 0.2500000000 0.9099701274 6.9745916739 1.7971440470 43.1623869682 0.4983522661 0.2500000000 0.9225070036 10.7311276031 1.7971440470 45.4814509224 0.7629972194 0.2500000000 0.9722586014 3.2332838621 1.7971440470 45.4963338832 0.2356164082 0.2500000000 0.9721633161 -- max. stress : 0.0000051147 -- -- force acting on the unit cell -- a_vector 0.0000536068 0.0000000000 0.0000063902 b_vector -0.0000000000 0.0000277445 0.0000000000 c_vector 0.0000199693 0.0000000000 -0.0002394593 !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0081823617 0.0000000000 -0.0014824766 b_vector 0.0000000000 0.0062683822 -0.0000000000 c_vector -0.0049929703 0.0000000000 -0.0184344525 max: 0.0184344525 -- new lattice -- a_vector 14.2253381649 0.0000000000 -0.0381600984 b_vector 0.0000000000 7.1948445701 -0.0000000000 c_vector -0.1248404493 0.0000000000 46.7895195003 -- new cps and pos -- 4.2892703582 5.3961334276 12.0700893705 0.3037893221 0.7500000000 0.2582134232 8.4075023642 5.3961334276 10.6399934615 0.5930229226 0.7500000000 0.2278848637 3.8128726104 1.7987111425 9.3234033965 0.2697845262 0.2500000000 0.1994826726 10.4703949991 1.7987111425 9.1293144101 0.7377559800 0.2500000000 0.1957162063 0.0731095705 1.7987111425 6.8645129179 0.0064269563 0.2500000000 0.1467157228 6.9833120805 1.7987111425 6.1878826264 0.4920707097 0.2500000000 0.1326506483 0.0062758535 5.3961334276 4.2124074921 0.0012312694 0.7500000000 0.0900298726 7.1264343932 5.3961334276 3.6067171409 0.5016477339 0.7500000000 0.0774929964 3.3679814515 5.3961334276 1.2889626601 0.2370027806 0.7500000000 0.0277413986 10.8701399373 5.3961334276 1.2732961130 0.7643835918 0.7500000000 0.0278366839 9.8112273574 1.7987111425 34.6812700314 0.6962106779 0.2500000000 0.7417865768 5.6929953514 1.7987111425 36.1113659405 0.4069770774 0.2500000000 0.7721151363 10.2876251052 5.3961334276 37.4279560054 0.7302154738 0.7500000000 0.8005173274 3.6301027165 5.3961334276 37.6220449919 0.2622440200 0.7500000000 0.8042837937 -0.1979500198 5.3961334276 39.9250065824 -0.0064269563 0.7500000000 0.8532842772 7.1171856350 5.3961334276 40.5634767755 0.5079292903 0.7500000000 0.8673493517 -0.1311163029 1.7987111425 42.5771120082 -0.0012312694 0.2500000000 0.9099701274 6.9740633223 1.7987111425 43.1446422610 0.4983522661 0.2500000000 0.9225070036 10.7325162640 1.7987111425 45.4623967418 0.7629972194 0.2500000000 0.9722586014 3.2303577782 1.7987111425 45.4780632889 0.2356164082 0.2500000000 0.9721633161 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4417 -0.0000 0.0004 14.2253 0.0000 -0.1248 0.0000 0.8733 0.0000 0.0000 7.1948 0.0000 0.0012 -0.0000 0.1343 -0.0382 -0.0000 46.7895 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.22539 a2= 7.19484 a3= 46.78969 a.u. a = 90.00000 b = 90.30657 g = 90.00000 deg. axis angle 18.70612 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4417 -0.0000 0.0004 14.2253 0.0000 -0.1248 0.0000 0.8733 0.0000 0.0000 7.1948 0.0000 0.0012 -0.0000 0.1343 -0.0382 -0.0000 46.7895 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.289270358 5.396133428 12.070089371 0.000000000 2 8.407502364 5.396133428 10.639993461 0.000000000 3 3.812872610 1.798711143 9.323403397 0.000000000 4 10.470394999 1.798711143 9.129314410 0.000000000 5 0.073109570 1.798711143 6.864512918 0.000000000 6 6.983312081 1.798711143 6.187882626 0.000000000 7 0.006275854 5.396133428 4.212407492 0.000000000 8 7.126434393 5.396133428 3.606717141 0.000000000 9 3.367981452 5.396133428 1.288962660 0.000000000 10 10.870139937 5.396133428 1.273296113 0.000000000 11 9.811227357 1.798711143 34.681270031 0.000000000 12 5.692995351 1.798711143 36.111365940 0.000000000 13 10.287625105 5.396133428 37.427956005 0.000000000 14 3.630102716 5.396133428 37.622044992 0.000000000 15 -0.197950020 5.396133428 39.925006582 0.000000000 16 7.117185635 5.396133428 40.563476776 0.000000000 17 -0.131116303 1.798711143 42.577112008 0.000000000 18 6.974063322 1.798711143 43.144642261 0.000000000 19 10.732516264 1.798711143 45.462396742 0.000000000 20 3.230357778 1.798711143 45.478063289 0.000000000 === Symmetrized internal coordinates === 1 0.303789322 0.750000000 0.258213423 2 0.593022923 0.750000000 0.227884864 3 0.269784526 0.250000000 0.199482673 4 0.737755980 0.250000000 0.195716206 5 0.006426956 0.250000000 0.146715723 6 0.492070710 0.250000000 0.132650648 7 0.001231269 0.750000000 0.090029873 8 0.501647734 0.750000000 0.077492996 9 0.237002781 0.750000000 0.027741399 10 0.764383592 0.750000000 0.027836684 11 0.696210678 0.250000000 0.741786577 12 0.406977077 0.250000000 0.772115136 13 0.730215474 0.750000000 0.800517327 14 0.262244020 0.750000000 0.804283794 15 -0.006426956 0.750000000 0.853284277 16 0.507929290 0.750000000 0.867349352 17 -0.001231269 0.250000000 0.909970127 18 0.498352266 0.250000000 0.922507004 19 0.762997219 0.250000000 0.972258601 20 0.235616408 0.250000000 0.972163316 === Lattice parameters === a ,b ,c = 14.22538935 7.19484457 46.78968605 Bohr alpha,beta,gamma = 90.00000000 90.30657023 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 3.5974 0.0000 1.0000 0.0000 0.5000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 3.5974 -0.0000 -1.0000 -0.0000 0.5000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 60 KNXP,KNYP,KNZP = 19 10 60 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 60 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5201 41363 41363 !pwBS kgp_reduced = 41363 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 41363 !kgp = 41363 !kgp_reduced = 41363 !|| ista_kngp, iend_kngp = 1, 2069, mp_kngp = 2069, kngp = 41363 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 633 n_rGpv = 19 10 60 mmdim = 38 20 120 !pwBS: g_list size = 38 20 120 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 55460928 64033856 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 54579776 68611328 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3275 0.0668 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1092 0.0668 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5199 5199 6403 !# JJT(=sum(iba)) = 10351 MEAN GRV = 3.99982350 !# pwbs kg_gamma = 0 ! iba( 1) = 5152, nbase( 5152, 1) = 6403 ! iba( 2) = 5199, nbase( 5199, 2) = 5887 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2069, mp_kgpm = 2069, kgpm = 41363 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5152 <> !|| ik = 2 iba( 2) = 5199 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.001993794004 !PP TOTAL ENERGY CORRECTION FROM PS = -0.1993794004D-02 alf = 2.166667 aamin = 13.000000 ! kg = 41363 newldg = 13761 Ewald sum = 0.229093680816D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 17 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.88100 1 1 2 8 m_XC_cal_potential 0.08900 4 2 3 15 m_ES_Vnonlocal_W 0.04200 8 3 4 11 betar_dot_Psi 0.03800 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03500 42 5 6 2 m_PP_vanderbilt_type 0.01700 2 6 7 26 m_Force_term_drv_of_flmt 0.01500 1 7 8 16 evolve_WFs_in_subspace 0.01200 2 8 9 12 energy_eigen_values 0.01200 4 9 10 4 m_PP_local_part 0.01000 1 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00400 4 12 13 23 m_CD_hardpart 0.00100 1 13 14 25 m_CD_mix_pulay 0.00100 1 14 15 1 m_IS_symm_check_of_pos 0.00100 1 15 16 27 m_Force_term_drv_of_vlhxcQ 0.00100 1 16 17 30 m_CD_wd_chgq 0.00100 1 17 <> ---- iteration(total, unitcell, ionic, elelctronic) = 1160 20 1 1 ---- TOTAL ENERGY FOR 1160 -TH ITER= -47.347150339637 edel = 0.312578D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.561838419662 HA= 228.784395838509 XC= -21.810430079535 LO= -551.935410740989 NL= 16.958775821535 EW= 229.093680816382 PC= 0.000000000000 EN= -0.000000415200 PHYSICALLY CORRECT ENERGY = -47.347150132037 ### Warning(4202): Number of <> = 983, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 1160) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05900 21.61 6 1 2 17 decide_correction_vector 0.05700 20.88 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 16.12 54 3 4 15 m_ES_Vnonlocal_W 0.04300 15.75 8 4 5 20 prepare_Hloc_phi 0.03800 13.92 6 5 6 11 betar_dot_Psi 0.03200 11.72 10 6 7 8 m_XC_cal_potential 0.02400 8.79 2 7 8 16 evolve_WFs_in_subspace 0.02300 8.42 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.56 6 9 10 22 m_CD_softpart 0.00700 2.56 1 10 Total cputime of ( 1160 )-th iteration 0.27300 / 245.427 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1161 20 1 2 ---- TOTAL ENERGY FOR 1161 -TH ITER= -75.877427330453 edel = -0.285303D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.854411785607 HA= 323.686332211362 XC= -24.255251430129 LO= -658.087187706952 NL= 20.830586993277 EW= 229.093680816382 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 77, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 1161) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05900 22.52 6 1 2 17 decide_correction_vector 0.05500 20.99 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.03 54 3 4 15 m_ES_Vnonlocal_W 0.04200 16.03 8 4 5 20 prepare_Hloc_phi 0.03900 14.89 6 5 6 11 betar_dot_Psi 0.03100 11.83 10 6 7 8 m_XC_cal_potential 0.02400 9.16 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.34 2 8 9 22 m_CD_softpart 0.00800 3.05 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.29 6 10 Total cputime of ( 1161 )-th iteration 0.26200 / 245.688 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1162 20 1 3 ---- TOTAL ENERGY FOR 1162 -TH ITER= -77.721968922184 edel = -0.184454D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.648087895146 HA= 322.185083671361 XC= -24.360316164643 LO= -655.949599985943 NL= 19.661639056829 EW= 229.093680816382 PC= 0.000000000000 EN= -0.000544211316 PHYSICALLY CORRECT ENERGY = -77.721696816526 ---- iteration(total, unitcell, ionic, elelctronic) = 1163 20 1 4 ---- TOTAL ENERGY FOR 1163 -TH ITER= -78.154380101985 edel = -0.432411D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.221902496099 HA= 319.570536619328 XC= -24.271569297523 LO= -652.690068330442 NL= 18.921137594171 EW= 229.093680816382 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1164 20 1 5 ---- TOTAL ENERGY FOR 1164 -TH ITER= -78.424775838241 edel = -0.270396D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.325909400125 HA= 314.982578794565 XC= -23.956431837854 LO= -646.506913283536 NL= 17.636400272076 EW= 229.093680816382 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1165 20 1 6 ---- TOTAL ENERGY FOR 1165 -TH ITER= -78.464216165245 edel = -0.394403D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.325450913680 HA= 314.102521731213 XC= -23.956006172304 LO= -645.631746901744 NL= 17.601883447527 EW= 229.093680816382 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1166 20 1 7 ---- TOTAL ENERGY FOR 1166 -TH ITER= -78.515759472181 edel = -0.515433D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.314137543449 HA= 312.232893794556 XC= -23.952486489569 LO= -643.699980673037 NL= 17.495995536038 EW= 229.093680816382 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1167 20 1 8 ---- TOTAL ENERGY FOR 1167 -TH ITER= -78.524440340507 edel = -0.868087D-02 : SOLVER = SUBMAT + PKOSUGI KI= 30.301660868136 HA= 311.872743153374 XC= -23.947688846686 LO= -643.326603278578 NL= 17.481766946865 EW= 229.093680816382 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1168 20 1 9 ---- TOTAL ENERGY FOR 1168 -TH ITER= -78.541297027225 edel = -0.168567D-01 : SOLVER = SUBMAT + RMM3 KI= 30.236533996855 HA= 311.087161740506 XC= -23.923257939592 LO= -642.488154004980 NL= 17.452738363604 EW= 229.093680816382 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 911, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 1168) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04200 25.93 8 1 2 11 betar_dot_Psi 0.03100 19.14 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 17.28 36 3 4 8 m_XC_cal_potential 0.02400 14.81 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.64 2 5 6 22 m_CD_softpart 0.00700 4.32 1 6 7 12 energy_eigen_values 0.00500 3.09 2 7 8 10 modified_gram_schmidt 0.00300 1.85 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 1168 )-th iteration 0.16200 / 247.422 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1169 20 1 10 ---- TOTAL ENERGY FOR 1169 -TH ITER= -78.568051696926 edel = -0.267547D-01 : SOLVER = SUBMAT + RMM3 KI= 30.139413888416 HA= 308.897790327122 XC= -23.886875351533 LO= -640.218548851378 NL= 17.406487474065 EW= 229.093680816382 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2658, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1170 20 1 11 ---- TOTAL ENERGY FOR 1170 -TH ITER= -78.596291768781 edel = -0.282401D-01 : SOLVER = SUBMAT + RMM3 KI= 30.098980781311 HA= 306.542978644799 XC= -23.871883517641 LO= -637.853195417053 NL= 17.393146923420 EW= 229.093680816382 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3770, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1171 20 1 12 ---- TOTAL ENERGY FOR 1171 -TH ITER= -78.602820178156 edel = -0.652841D-02 : SOLVER = SUBMAT + RMM3 KI= 30.083382132408 HA= 304.934006838001 XC= -23.866311468697 LO= -636.237682141436 NL= 17.390103645185 EW= 229.093680816382 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2627, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1172 20 1 13 ---- TOTAL ENERGY FOR 1172 -TH ITER= -78.602032429519 edel = 0.787749D-03 : SOLVER = SUBMAT + RMM3 KI= 30.103468167904 HA= 305.559202463068 XC= -23.872605715839 LO= -636.892380899645 NL= 17.406602738611 EW= 229.093680816382 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3487, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1173 20 1 14 ---- TOTAL ENERGY FOR 1173 -TH ITER= -78.600924530579 edel = 0.110790D-02 : SOLVER = SUBMAT + RMM3 KI= 30.099735200854 HA= 305.406861587186 XC= -23.870247757338 LO= -636.733575072095 NL= 17.402620694431 EW= 229.093680816382 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3227, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1174 20 1 15 ---- TOTAL ENERGY FOR 1174 -TH ITER= -78.603802672554 edel = -0.287814D-02 : SOLVER = SUBMAT + RMM3 KI= 30.081404722329 HA= 305.059601826165 XC= -23.863648588678 LO= -636.369485207929 NL= 17.394643759177 EW= 229.093680816382 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3066, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1175 20 1 16 ---- TOTAL ENERGY FOR 1175 -TH ITER= -78.604365837242 edel = -0.563165D-03 : SOLVER = SUBMAT + RMM3 KI= 30.045078557752 HA= 304.660805580013 XC= -23.849647314119 LO= -635.925576424963 NL= 17.371292947694 EW= 229.093680816382 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 991, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1176 20 1 17 ---- TOTAL ENERGY FOR 1176 -TH ITER= -78.604652925849 edel = -0.287089D-03 : SOLVER = SUBMAT + RMM3 KI= 30.040676451869 HA= 304.643126074924 XC= -23.848760057529 LO= -635.903733523727 NL= 17.370357312232 EW= 229.093680816382 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1177 20 1 18 ---- TOTAL ENERGY FOR 1177 -TH ITER= -78.604959031536 edel = -0.306106D-03 : SOLVER = SUBMAT + RMM3 KI= 30.036666272582 HA= 304.517786728289 XC= -23.847278307018 LO= -635.774408572492 NL= 17.368594030720 EW= 229.093680816382 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1178 20 1 19 ---- TOTAL ENERGY FOR 1178 -TH ITER= -78.605027912588 edel = -0.688811D-04 : SOLVER = SUBMAT + RMM3 KI= 30.038911568514 HA= 304.508208939152 XC= -23.847997765600 LO= -635.768598143553 NL= 17.370766672517 EW= 229.093680816382 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1179 20 1 20 ---- TOTAL ENERGY FOR 1179 -TH ITER= -78.605075263199 edel = -0.473506D-04 : SOLVER = SUBMAT + RMM3 KI= 30.038670172493 HA= 304.409350348175 XC= -23.847832769506 LO= -635.669862353188 NL= 17.370918522445 EW= 229.093680816382 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1180 20 1 21 ---- TOTAL ENERGY FOR 1180 -TH ITER= -78.605080401976 edel = -0.513878D-05 : SOLVER = SUBMAT + RMM3 KI= 30.038057577815 HA= 304.392745177627 XC= -23.847631451483 LO= -635.652648687732 NL= 17.370716165414 EW= 229.093680816382 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1181 20 1 22 ---- TOTAL ENERGY FOR 1181 -TH ITER= -78.605081597481 edel = -0.119551D-05 : SOLVER = SUBMAT + RMM3 KI= 30.037538246926 HA= 304.359680200803 XC= -23.847399588789 LO= -635.619187488802 NL= 17.370606215999 EW= 229.093680816382 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1182 20 1 23 ---- TOTAL ENERGY FOR 1182 -TH ITER= -78.605082535979 edel = -0.938498D-06 : SOLVER = SUBMAT + RMM3 KI= 30.037350063526 HA= 304.356309084270 XC= -23.847319994297 LO= -635.615660913881 NL= 17.370558408022 EW= 229.093680816382 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1183 20 1 24 ---- TOTAL ENERGY FOR 1183 -TH ITER= -78.605083338691 edel = -0.802712D-06 : SOLVER = SUBMAT + RMM3 KI= 30.037306394196 HA= 304.363976488373 XC= -23.847298723739 LO= -635.623307872671 NL= 17.370559558768 EW= 229.093680816382 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1184 20 1 25 ---- TOTAL ENERGY FOR 1184 -TH ITER= -78.605083668550 edel = -0.329859D-06 : SOLVER = SUBMAT + RMM3 KI= 30.037351740232 HA= 304.368379646156 XC= -23.847316361541 LO= -635.627752471630 NL= 17.370572961852 EW= 229.093680816382 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1185 20 1 26 ---- TOTAL ENERGY FOR 1185 -TH ITER= -78.605083827572 edel = -0.159022D-06 : SOLVER = SUBMAT + RMM3 KI= 30.037427159839 HA= 304.376294363557 XC= -23.847344175332 LO= -635.635740424887 NL= 17.370598432869 EW= 229.093680816382 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1186 20 1 27 ---- TOTAL ENERGY FOR 1186 -TH ITER= -78.605083881964 edel = -0.543924D-07 : SOLVER = SUBMAT + RMM3 KI= 30.037416503715 HA= 304.376775751843 XC= -23.847337432057 LO= -635.636211732637 NL= 17.370592210789 EW= 229.093680816382 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 1186) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04300 24.71 8 1 2 11 betar_dot_Psi 0.03100 17.82 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 15.52 36 3 4 8 m_XC_cal_potential 0.02400 13.79 2 4 5 16 evolve_WFs_in_subspace 0.01700 9.77 2 5 6 10 modified_gram_schmidt 0.00700 4.02 2 6 7 22 m_CD_softpart 0.00700 4.02 1 7 8 12 energy_eigen_values 0.00500 2.87 2 8 9 23 m_CD_hardpart 0.00100 0.57 1 9 10 25 m_CD_mix_pulay 0.00100 0.57 1 10 Total cputime of ( 1186 )-th iteration 0.17400 / 250.362 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1187 20 1 28 ---- TOTAL ENERGY FOR 1187 -TH ITER= -78.605083912360 edel = -0.303960D-07 : SOLVER = SUBMAT + RMM3 KI= 30.037376888722 HA= 304.374821126851 XC= -23.847322516126 LO= -635.634215692784 NL= 17.370575464595 EW= 229.093680816382 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 1187) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04200 25.93 8 1 2 11 betar_dot_Psi 0.03100 19.14 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02500 15.43 36 3 4 8 m_XC_cal_potential 0.02300 14.20 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.64 2 5 6 22 m_CD_softpart 0.00700 4.32 1 6 7 12 energy_eigen_values 0.00400 2.47 2 7 8 10 modified_gram_schmidt 0.00300 1.85 2 8 9 25 m_CD_mix_pulay 0.00100 0.62 1 9 Total cputime of ( 1187 )-th iteration 0.16200 / 250.524 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1188 20 1 29 ---- TOTAL ENERGY FOR 1188 -TH ITER= -78.605083923873 edel = -0.115121D-07 : SOLVER = SUBMAT + RMM3 KI= 30.037385071259 HA= 304.375780076789 XC= -23.847325260207 LO= -635.635186982084 NL= 17.370582353989 EW= 229.093680816382 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1189 20 1 30 ---- TOTAL ENERGY FOR 1189 -TH ITER= -78.605083934512 edel = -0.106399D-07 : SOLVER = SUBMAT + RMM3 KI= 30.037366026285 HA= 304.374449115421 XC= -23.847318123947 LO= -635.633837514417 NL= 17.370575745763 EW= 229.093680816382 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1190 20 1 31 ---- TOTAL ENERGY FOR 1190 -TH ITER= -78.605083946715 edel = -0.122024D-07 : SOLVER = SUBMAT + RMM3 KI= 30.037358641532 HA= 304.373912006367 XC= -23.847314688542 LO= -635.633291656345 NL= 17.370570933892 EW= 229.093680816382 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1191 20 1 32 ---- TOTAL ENERGY FOR 1191 -TH ITER= -78.605083949221 edel = -0.250635D-08 : SOLVER = SUBMAT + RMM3 KI= 30.037355331266 HA= 304.373876295863 XC= -23.847313644542 LO= -635.633251341901 NL= 17.370568593711 EW= 229.093680816382 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1192 20 1 33 ---- TOTAL ENERGY FOR 1192 -TH ITER= -78.605083950666 edel = -0.144462D-08 : SOLVER = SUBMAT + RMM3 KI= 30.037355542190 HA= 304.374012632661 XC= -23.847313746953 LO= -635.633388976517 NL= 17.370569781571 EW= 229.093680816382 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1445D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.920096194322D-03 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 1192 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 4 10.470395 1.798711 9.129314 -0.000275 0.000000 0.000878 0.000920 !forc 2 14 3.630103 5.396133 37.622045 0.000275 0.000000 -0.000878 0.000920 !forc 3 12 5.692995 1.798711 36.111366 0.000022 0.000000 -0.000686 0.000686 !forc 4 2 8.407502 5.396133 10.639993 -0.000022 0.000000 0.000686 0.000686 !forc 5 1 4.289270 5.396133 12.070089 0.000404 0.000000 0.000458 0.000610 !forc 6 11 9.811227 1.798711 34.681270 -0.000404 0.000000 -0.000458 0.000610 !forc 7 13 10.287625 5.396133 37.427956 -0.000030 0.000000 -0.000591 0.000592 !forc 8 3 3.812873 1.798711 9.323403 0.000030 0.000000 0.000591 0.000592 !forc 9 5 0.073110 1.798711 6.864513 -0.000157 0.000000 0.000442 0.000469 !forc 10 15 -0.197950 5.396133 39.925007 0.000157 0.000000 -0.000442 0.000469 STRESS TENSOR KI 0.0041567138 -0.0000000000 0.0000096346 -0.0000000000 0.0041700328 0.0000000000 0.0000096346 0.0000000000 0.0042180088 STRESS TENSOR G1 -0.0004122151 0.0000000000 -0.0000044715 0.0000000000 -0.0004106296 -0.0000000000 -0.0000044715 -0.0000000000 -0.0004216806 STRESS TENSOR G2 0.0002921476 -0.0000000000 0.0000029634 -0.0000000000 0.0002921076 0.0000000000 0.0000029634 0.0000000000 0.0002978233 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014055805 0.0000000000 0.0000000000 0.0000000000 -0.0014055805 -0.0000000000 0.0000000000 -0.0000000000 -0.0014055805 STRESS TENSOR XC -0.0015256480 0.0000000000 -0.0000015081 0.0000000000 -0.0015241025 -0.0000000000 -0.0000015081 -0.0000000000 -0.0015294377 STRESS TENSOR LO -0.1283862768 0.0000000000 0.0013689223 0.0000000000 -0.1302694856 -0.0000000000 0.0013689223 -0.0000000000 0.1240542612 STRESS TENSOR HA 0.0620776303 -0.0000000000 -0.0005024326 -0.0000000000 0.0628649478 0.0000000000 -0.0005024326 0.0000000000 -0.0613834815 STRESS TENSOR NL 0.0050857963 -0.0000000000 -0.0000512396 -0.0000000000 0.0050895640 0.0000000000 -0.0000512396 0.0000000000 0.0050591494 STRESS TENSOR EW 0.0585934346 -0.0000000000 -0.0008223241 -0.0000000000 0.0596697066 0.0000000000 -0.0008223241 0.0000000000 -0.0704239733 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000016504 0.0000000000 0.0000010523 0.0000000000 0.0000006631 -0.0000000000 0.0000010523 -0.0000000000 -0.0000054731 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000016504 0.0000000000 0.0000010523 0.0000000000 0.0000006631 -0.0000000000 0.0000010523 -0.0000000000 -0.0000054731 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.28927036 5.39613343 12.07008937 0.3037893 0.7500000 0.2582134 !ion 2 8.40750236 5.39613343 10.63999346 0.5930229 0.7500000 0.2278849 !ion 3 3.81287261 1.79871114 9.32340340 0.2697845 0.2500000 0.1994827 !ion 4 10.47039500 1.79871114 9.12931441 0.7377560 0.2500000 0.1957162 !ion 5 0.07310957 1.79871114 6.86451292 0.0064270 0.2500000 0.1467157 !ion 6 6.98331208 1.79871114 6.18788263 0.4920707 0.2500000 0.1326506 !ion 7 0.00627585 5.39613343 4.21240749 0.0012313 0.7500000 0.0900299 !ion 8 7.12643439 5.39613343 3.60671714 0.5016477 0.7500000 0.0774930 !ion 9 3.36798145 5.39613343 1.28896266 0.2370028 0.7500000 0.0277414 !ion 10 10.87013994 5.39613343 1.27329611 0.7643836 0.7500000 0.0278367 !ion 11 9.81122736 1.79871114 34.68127003 0.6962107 0.2500000 0.7417866 !ion 12 5.69299535 1.79871114 36.11136594 0.4069771 0.2500000 0.7721151 !ion 13 10.28762511 5.39613343 37.42795601 0.7302155 0.7500000 0.8005173 !ion 14 3.63010272 5.39613343 37.62204499 0.2622440 0.7500000 0.8042838 !ion 15 -0.19795002 5.39613343 39.92500658 -0.0064270 0.7500000 0.8532843 !ion 16 7.11718564 5.39613343 40.56347678 0.5079293 0.7500000 0.8673494 !ion 17 -0.13111630 1.79871114 42.57711201 -0.0012313 0.2500000 0.9099701 !ion 18 6.97406332 1.79871114 43.14464226 0.4983523 0.2500000 0.9225070 !ion 19 10.73251626 1.79871114 45.46239674 0.7629972 0.2500000 0.9722586 !ion 20 3.23035778 1.79871114 45.47806329 0.2356164 0.2500000 0.9721633 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05128218 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.002176 0.012346 0.019385 0.067057 0.078400 0.094596 ik = 2 0.025842 0.038198 0.044948 0.094815 0.096231 0.126053 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07700 3 1 2 15 m_ES_Vnonlocal_W 0.04000 8 2 3 11 betar_dot_Psi 0.03400 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02700 36 4 5 26 m_Force_term_drv_of_flmt 0.01700 1 5 6 16 evolve_WFs_in_subspace 0.01200 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00500 2 8 9 10 modified_gram_schmidt 0.00200 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 23 m_CD_hardpart 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303789 0.750000 0.258213 4.2893 5.3961 12.0701 1 1 1 !** 2 0.593023 0.750000 0.227885 8.4075 5.3961 10.6400 1 1 1 !** 3 0.269785 0.250000 0.199483 3.8129 1.7987 9.3234 1 1 1 !** 4 0.737756 0.250000 0.195716 10.4704 1.7987 9.1293 1 1 1 !** 5 0.006427 0.250000 0.146716 0.0731 1.7987 6.8645 1 1 1 !** 6 0.492071 0.250000 0.132651 6.9833 1.7987 6.1879 1 1 1 !** 7 0.001231 0.750000 0.090030 0.0063 5.3961 4.2124 1 1 1 !** 8 0.501648 0.750000 0.077493 7.1264 5.3961 3.6067 1 1 1 !** 9 0.237003 0.750000 0.027741 3.3680 5.3961 1.2890 1 1 1 !** 10 0.764384 0.750000 0.027837 10.8701 5.3961 1.2733 1 1 1 !** 11 0.696211 0.250000 0.741787 9.8112 1.7987 34.6813 1 1 1 !** 12 0.406977 0.250000 0.772115 5.6930 1.7987 36.1114 1 1 1 !** 13 0.730215 0.750000 0.800517 10.2876 5.3961 37.4280 1 1 1 !** 14 0.262244 0.750000 0.804284 3.6301 5.3961 37.6220 1 1 1 !** 15 -0.006427 0.750000 0.853284 -0.1980 5.3961 39.9250 1 1 1 !** 16 0.507929 0.750000 0.867349 7.1172 5.3961 40.5635 1 1 1 !** 17 -0.001231 0.250000 0.909970 -0.1311 1.7987 42.5771 1 1 1 !** 18 0.498352 0.250000 0.922507 6.9741 1.7987 43.1446 1 1 1 !** 19 0.762997 0.250000 0.972259 10.7325 1.7987 45.4624 1 1 1 !** 20 0.235616 0.250000 0.972163 3.2304 1.7987 45.4781 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2253381649 0.0000000000 -0.0381600984 b_vector 0.0000000000 7.1948445701 -0.0000000000 c_vector -0.1248404493 0.0000000000 46.7895195003 -- stress tensor obtained from iteration_unit_cell 20 -- 0.0000016504 0.0000000000 0.0000010523 0.0000000000 0.0000006631 -0.0000000000 0.0000010523 -0.0000000000 -0.0000054731 -- current cps and pos -- 4.2892703582 5.3961334276 12.0700893705 0.3037893221 0.7500000000 0.2582134232 8.4075023642 5.3961334276 10.6399934615 0.5930229226 0.7500000000 0.2278848637 3.8128726104 1.7987111425 9.3234033965 0.2697845262 0.2500000000 0.1994826726 10.4703949991 1.7987111425 9.1293144101 0.7377559800 0.2500000000 0.1957162063 0.0731095705 1.7987111425 6.8645129179 0.0064269563 0.2500000000 0.1467157228 6.9833120805 1.7987111425 6.1878826264 0.4920707097 0.2500000000 0.1326506483 0.0062758535 5.3961334276 4.2124074921 0.0012312694 0.7500000000 0.0900298726 7.1264343932 5.3961334276 3.6067171409 0.5016477339 0.7500000000 0.0774929964 3.3679814515 5.3961334276 1.2889626601 0.2370027806 0.7500000000 0.0277413986 10.8701399373 5.3961334276 1.2732961130 0.7643835918 0.7500000000 0.0278366839 9.8112273574 1.7987111425 34.6812700314 0.6962106779 0.2500000000 0.7417865768 5.6929953514 1.7987111425 36.1113659405 0.4069770774 0.2500000000 0.7721151363 10.2876251052 5.3961334276 37.4279560054 0.7302154738 0.7500000000 0.8005173274 3.6301027165 5.3961334276 37.6220449919 0.2622440200 0.7500000000 0.8042837937 -0.1979500198 5.3961334276 39.9250065824 -0.0064269563 0.7500000000 0.8532842772 7.1171856350 5.3961334276 40.5634767755 0.5079292903 0.7500000000 0.8673493517 -0.1311163029 1.7987111425 42.5771120082 -0.0012312694 0.2500000000 0.9099701274 6.9740633223 1.7987111425 43.1446422610 0.4983522661 0.2500000000 0.9225070036 10.7325162640 1.7987111425 45.4623967418 0.7629972194 0.2500000000 0.9722586014 3.2303577782 1.7987111425 45.4780632889 0.2356164082 0.2500000000 0.9721633161 -- max. stress : 0.0000054731 -- -- force acting on the unit cell -- a_vector 0.0000234373 0.0000000000 0.0000151785 b_vector -0.0000000000 0.0000047712 0.0000000000 c_vector 0.0000490317 0.0000000000 -0.0002562174 !** WARNING dx dot dg is negative for history 5 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0010071234 0.0000000000 -0.0017462096 b_vector 0.0000000000 0.0035491704 -0.0000000000 c_vector -0.0058193142 0.0000000000 -0.0220272461 max: 0.0220272461 -- new lattice -- a_vector 14.2263452883 0.0000000000 -0.0399063080 b_vector 0.0000000000 7.1983937405 -0.0000000000 c_vector -0.1306597636 0.0000000000 46.7674922542 -- new cps and pos -- 4.2880736865 5.3987953054 12.0638711601 0.3037893221 0.7500000000 0.2582134232 8.4067734778 5.3987953054 10.6339382432 0.5930229226 0.7500000000 0.2278848637 3.8119834643 1.7995984351 9.3185382423 0.2697845262 0.2500000000 0.1994826726 10.4699990763 1.7995984351 9.1237150445 0.7377559800 0.2500000000 0.1957162063 0.0722622583 1.7995984351 6.8612699518 0.0064269563 0.2500000000 0.1467157228 6.9830357207 1.7995984351 6.1841014394 0.4920707097 0.2500000000 0.1326506483 0.0057531815 5.3987953054 4.2104222319 0.0012312694 0.7500000000 0.0900298726 7.1264886583 5.3987953054 3.6041342015 0.5016477339 0.7500000000 0.0774929964 3.3680587067 5.3987953054 1.2879377370 0.2370027806 0.7500000000 0.0277413986 10.8707477755 5.3987953054 1.2713481736 0.7643835918 0.7500000000 0.0278366839 9.8076118382 1.7995984351 34.6637147862 0.6962106779 0.2500000000 0.7417865768 5.6889120469 1.7995984351 36.0936477031 0.4069770774 0.2500000000 0.7721151363 10.2837020604 5.3987953054 37.4090477040 0.7302154738 0.7500000000 0.8005173274 3.6256864484 5.3987953054 37.6038709018 0.2622440200 0.7500000000 0.8042837937 -0.2029220219 5.3987953054 39.9062223025 -0.0064269563 0.7500000000 0.8532842772 7.1126498040 5.3987953054 40.5434845069 0.5079292903 0.7500000000 0.8673493517 -0.1364129451 1.7995984351 42.5570700223 -0.0012312694 0.2500000000 0.9099701274 6.9691968664 1.7995984351 43.1234517448 0.4983522661 0.2500000000 0.9225070036 10.7276268180 1.7995984351 45.4396482093 0.7629972194 0.2500000000 0.9722586014 3.2249377492 1.7995984351 45.4562377727 0.2356164082 0.2500000000 0.9721633161 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4417 -0.0000 0.0004 14.2263 0.0000 -0.1307 0.0000 0.8729 0.0000 0.0000 7.1984 0.0000 0.0012 -0.0000 0.1344 -0.0399 -0.0000 46.7675 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.22640 a2= 7.19839 a3= 46.76767 a.u. a = 90.00000 b = 90.32079 g = 90.00000 deg. axis angle 18.71204 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4417 -0.0000 0.0004 14.2263 0.0000 -0.1307 0.0000 0.8729 0.0000 0.0000 7.1984 0.0000 0.0012 -0.0000 0.1344 -0.0399 -0.0000 46.7675 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.288073686 5.398795305 12.063871160 0.000000000 2 8.406773478 5.398795305 10.633938243 0.000000000 3 3.811983464 1.799598435 9.318538242 0.000000000 4 10.469999076 1.799598435 9.123715044 0.000000000 5 0.072262258 1.799598435 6.861269952 0.000000000 6 6.983035721 1.799598435 6.184101439 0.000000000 7 0.005753181 5.398795305 4.210422232 0.000000000 8 7.126488658 5.398795305 3.604134202 0.000000000 9 3.368058707 5.398795305 1.287937737 0.000000000 10 10.870747776 5.398795305 1.271348174 0.000000000 11 9.807611838 1.799598435 34.663714786 0.000000000 12 5.688912047 1.799598435 36.093647703 0.000000000 13 10.283702060 5.398795305 37.409047704 0.000000000 14 3.625686448 5.398795305 37.603870902 0.000000000 15 -0.202922022 5.398795305 39.906222302 0.000000000 16 7.112649804 5.398795305 40.543484507 0.000000000 17 -0.136412945 1.799598435 42.557070022 0.000000000 18 6.969196866 1.799598435 43.123451745 0.000000000 19 10.727626818 1.799598435 45.439648209 0.000000000 20 3.224937749 1.799598435 45.456237773 0.000000000 === Symmetrized internal coordinates === 1 0.303789322 0.750000000 0.258213423 2 0.593022923 0.750000000 0.227884864 3 0.269784526 0.250000000 0.199482673 4 0.737755980 0.250000000 0.195716206 5 0.006426956 0.250000000 0.146715723 6 0.492070710 0.250000000 0.132650648 7 0.001231269 0.750000000 0.090029873 8 0.501647734 0.750000000 0.077492996 9 0.237002781 0.750000000 0.027741399 10 0.764383592 0.750000000 0.027836684 11 0.696210678 0.250000000 0.741786577 12 0.406977077 0.250000000 0.772115136 13 0.730215474 0.750000000 0.800517327 14 0.262244020 0.750000000 0.804283794 15 -0.006426956 0.750000000 0.853284277 16 0.507929290 0.750000000 0.867349352 17 -0.001231269 0.250000000 0.909970127 18 0.498352266 0.250000000 0.922507004 19 0.762997219 0.250000000 0.972258601 20 0.235616408 0.250000000 0.972163316 === Lattice parameters === a ,b ,c = 14.22640126 7.19839374 46.76767477 Bohr alpha,beta,gamma = 90.00000000 90.32079336 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 3.5992 0.0000 1.0000 0.0000 0.5000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 3.5992 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 60 KNXP,KNYP,KNZP = 19 10 60 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 60 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5201 41379 41379 !pwBS kgp_reduced = 41379 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 41379 !kgp = 41379 !kgp_reduced = 41379 !|| ista_kngp, iend_kngp = 1, 2069, mp_kngp = 2069, kngp = 41379 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 633 n_rGpv = 19 10 60 mmdim = 38 20 120 !pwBS: g_list size = 38 20 120 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 65984960 67961280 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 62687552 51620032 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3273 0.0669 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1091 0.0669 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5198 5198 6399 !# JJT(=sum(iba)) = 10349 MEAN GRV = 3.99948189 !# pwbs kg_gamma = 0 ! iba( 1) = 5151, nbase( 5151, 1) = 6399 ! iba( 2) = 5198, nbase( 5198, 2) = 5879 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2069, mp_kgpm = 2069, kgpm = 41379 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5151 <> !|| ik = 2 iba( 2) = 5198 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.001993609779 !PP TOTAL ENERGY CORRECTION FROM PS = -0.1993609779D-02 alf = 2.166667 aamin = 13.000000 ! kg = 41379 newldg = 13767 Ewald sum = 0.228773249084D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.88300 1 1 2 8 m_XC_cal_potential 0.08900 4 2 3 11 betar_dot_Psi 0.04100 12 3 4 15 m_ES_Vnonlocal_W 0.04000 8 4 5 13 m_ES_WF_in_Rspace(1) 0.03200 42 5 6 2 m_PP_vanderbilt_type 0.01700 2 6 7 26 m_Force_term_drv_of_flmt 0.01700 1 7 8 16 evolve_WFs_in_subspace 0.01200 2 8 9 4 m_PP_local_part 0.01100 1 9 10 12 energy_eigen_values 0.01100 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00400 4 12 13 25 m_CD_mix_pulay 0.00100 1 13 14 23 m_CD_hardpart 0.00100 1 14 15 30 m_CD_wd_chgq 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 1193 21 1 1 ---- TOTAL ENERGY FOR 1193 -TH ITER= -47.989725909692 edel = 0.306154D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.538693544145 HA= 233.367308493146 XC= -21.827784711184 LO= -557.135052232894 NL= 17.293859912972 EW= 228.773249084126 PC= 0.000000000000 EN= -0.000000000002 PHYSICALLY CORRECT ENERGY = -47.989725909691 ### Warning(4202): Number of <> = 909, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 1193) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05700 21.84 6 1 2 17 decide_correction_vector 0.05600 21.46 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04500 17.24 54 3 4 15 m_ES_Vnonlocal_W 0.04200 16.09 8 4 5 20 prepare_Hloc_phi 0.04000 15.33 6 5 6 11 betar_dot_Psi 0.03200 12.26 10 6 7 8 m_XC_cal_potential 0.02400 9.20 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.36 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.68 6 9 10 22 m_CD_softpart 0.00700 2.68 1 10 Total cputime of ( 1193 )-th iteration 0.26100 / 252.696 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1194 21 1 2 ---- TOTAL ENERGY FOR 1194 -TH ITER= -76.089196373706 edel = -0.280995D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.669235295393 HA= 323.630538600639 XC= -24.244118069575 LO= -657.677415744739 NL= 20.759314460451 EW= 228.773249084126 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 219, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1195 21 1 3 ---- TOTAL ENERGY FOR 1195 -TH ITER= -77.830790361744 edel = -0.174159D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.641845882299 HA= 320.487517716076 XC= -24.382301164634 LO= -654.028931577286 NL= 19.677829697676 EW= 228.773249084126 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1196 21 1 4 ---- TOTAL ENERGY FOR 1196 -TH ITER= -78.219278679486 edel = -0.388488D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.204094747109 HA= 317.867159964830 XC= -24.274319004337 LO= -650.713679005738 NL= 18.924215534524 EW= 228.773249084126 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1197 21 1 5 ---- TOTAL ENERGY FOR 1197 -TH ITER= -78.435514681075 edel = -0.216236D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.312889058313 HA= 314.609194017615 XC= -23.955223361693 LO= -645.807841478054 NL= 17.632217998619 EW= 228.773249084126 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1198 21 1 6 ---- TOTAL ENERGY FOR 1198 -TH ITER= -78.463124179723 edel = -0.276095D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.320671737861 HA= 313.960836628283 XC= -23.955369395441 LO= -645.163425927231 NL= 17.600913692679 EW= 228.773249084126 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1199 21 1 7 ---- TOTAL ENERGY FOR 1199 -TH ITER= -78.525710407687 edel = -0.625862D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.294961238748 HA= 311.542357234303 XC= -23.946504632999 LO= -642.677384928089 NL= 17.487611596226 EW= 228.773249084126 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1200 21 1 8 ---- TOTAL ENERGY FOR 1200 -TH ITER= -78.542099473931 edel = -0.163891D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.241282633054 HA= 310.741383790014 XC= -23.926820571973 LO= -641.808039651403 NL= 17.436845242251 EW= 228.773249084126 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 403, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1201 21 1 9 ---- TOTAL ENERGY FOR 1201 -TH ITER= -78.579973903904 edel = -0.378744D-01 : SOLVER = SUBMAT + RMM3 KI= 30.156131286856 HA= 308.153262967265 XC= -23.893528830114 LO= -639.181445854000 NL= 17.412357441965 EW= 228.773249084126 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1243, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 1201) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 24.69 8 1 2 11 betar_dot_Psi 0.03100 19.14 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 17.90 36 3 4 8 m_XC_cal_potential 0.02400 14.81 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.64 2 5 6 22 m_CD_softpart 0.00700 4.32 1 6 7 12 energy_eigen_values 0.00600 3.70 2 7 8 10 modified_gram_schmidt 0.00400 2.47 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 1201 )-th iteration 0.16200 / 254.693 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1202 21 1 10 ---- TOTAL ENERGY FOR 1202 -TH ITER= -78.590558812008 edel = -0.105849D-01 : SOLVER = SUBMAT + RMM3 KI= 30.120704502909 HA= 306.990812364294 XC= -23.880685219462 LO= -637.995501354545 NL= 17.400861810670 EW= 228.773249084126 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 442, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1203 21 1 11 ---- TOTAL ENERGY FOR 1203 -TH ITER= -78.592784781602 edel = -0.222597D-02 : SOLVER = SUBMAT + RMM3 KI= 30.126813147257 HA= 306.972428753972 XC= -23.882955416292 LO= -637.987526857820 NL= 17.405206507155 EW= 228.773249084126 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3065, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1204 21 1 12 ---- TOTAL ENERGY FOR 1204 -TH ITER= -78.596695583187 edel = -0.391080D-02 : SOLVER = SUBMAT + RMM3 KI= 30.125687987487 HA= 306.053227847439 XC= -23.881910548336 LO= -637.079259783026 NL= 17.412309829124 EW= 228.773249084126 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4403, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 1204) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 20.00 8 1 2 8 m_XC_cal_potential 0.03600 17.56 2 2 3 11 betar_dot_Psi 0.03000 14.63 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02900 14.15 36 4 5 10 modified_gram_schmidt 0.02700 13.17 2 5 6 16 evolve_WFs_in_subspace 0.01200 5.85 2 6 7 22 m_CD_softpart 0.01100 5.37 1 7 8 12 energy_eigen_values 0.00600 2.93 2 8 9 23 m_CD_hardpart 0.00100 0.49 1 9 10 25 m_CD_mix_pulay 0.00100 0.49 1 10 Total cputime of ( 1204 )-th iteration 0.20500 / 255.223 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1205 21 1 13 ---- TOTAL ENERGY FOR 1205 -TH ITER= -78.603730569014 edel = -0.703499D-02 : SOLVER = SUBMAT + RMM3 KI= 30.077359342883 HA= 304.646744665457 XC= -23.862188812691 LO= -635.630872403860 NL= 17.391977555072 EW= 228.773249084126 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4727, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 1205) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04200 23.33 8 1 2 11 betar_dot_Psi 0.03000 16.67 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02600 14.44 36 3 4 16 evolve_WFs_in_subspace 0.02600 14.44 2 4 5 8 m_XC_cal_potential 0.02300 12.78 2 5 6 22 m_CD_softpart 0.00700 3.89 1 6 7 10 modified_gram_schmidt 0.00600 3.33 2 7 8 12 energy_eigen_values 0.00400 2.22 2 8 9 23 m_CD_hardpart 0.00100 0.56 1 9 10 25 m_CD_mix_pulay 0.00100 0.56 1 10 Total cputime of ( 1205 )-th iteration 0.18000 / 255.403 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1206 21 1 14 ---- TOTAL ENERGY FOR 1206 -TH ITER= -78.603914053103 edel = -0.183484D-03 : SOLVER = SUBMAT + RMM3 KI= 30.039383813677 HA= 303.798526670714 XC= -23.846681027289 LO= -634.738425940301 NL= 17.370033345972 EW= 228.773249084126 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3163, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 1206) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.15 8 1 2 11 betar_dot_Psi 0.03000 18.40 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 17.18 36 3 4 8 m_XC_cal_potential 0.02400 14.72 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.59 2 5 6 22 m_CD_softpart 0.00700 4.29 1 6 7 12 energy_eigen_values 0.00500 3.07 2 7 8 10 modified_gram_schmidt 0.00400 2.45 2 8 9 23 m_CD_hardpart 0.00100 0.61 1 9 10 25 m_CD_mix_pulay 0.00100 0.61 1 10 Total cputime of ( 1206 )-th iteration 0.16300 / 255.566 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1207 21 1 15 ---- TOTAL ENERGY FOR 1207 -TH ITER= -78.604824269823 edel = -0.910217D-03 : SOLVER = SUBMAT + RMM3 KI= 30.048810522015 HA= 304.323201518215 XC= -23.851435092306 LO= -635.269484520004 NL= 17.370834218132 EW= 228.773249084126 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2667, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1208 21 1 16 ---- TOTAL ENERGY FOR 1208 -TH ITER= -78.604888080950 edel = -0.638111D-04 : SOLVER = SUBMAT + RMM3 KI= 30.045032557405 HA= 304.310069658109 XC= -23.850100132394 LO= -635.255091660594 NL= 17.371952412400 EW= 228.773249084126 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1209 21 1 17 ---- TOTAL ENERGY FOR 1209 -TH ITER= -78.604866454007 edel = 0.216269D-04 : SOLVER = SUBMAT + RMM3 KI= 30.046192437871 HA= 304.415232627578 XC= -23.850995732757 LO= -635.363620943742 NL= 17.375076072918 EW= 228.773249084126 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1210 21 1 18 ---- TOTAL ENERGY FOR 1210 -TH ITER= -78.604980894020 edel = -0.114440D-03 : SOLVER = SUBMAT + RMM3 KI= 30.039984790844 HA= 304.281685214814 XC= -23.848561012932 LO= -635.222203119589 NL= 17.370864148717 EW= 228.773249084126 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 1210) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04200 24.56 8 1 2 11 betar_dot_Psi 0.03200 18.71 10 2 3 8 m_XC_cal_potential 0.03200 18.71 2 3 4 13 m_ES_WF_in_Rspace(1) 0.02900 16.96 36 4 5 16 evolve_WFs_in_subspace 0.01200 7.02 2 5 6 22 m_CD_softpart 0.00700 4.09 1 6 7 12 energy_eigen_values 0.00500 2.92 2 7 8 10 modified_gram_schmidt 0.00300 1.75 2 8 9 25 m_CD_mix_pulay 0.00200 1.17 1 9 10 23 m_CD_hardpart 0.00100 0.58 1 10 Total cputime of ( 1210 )-th iteration 0.17100 / 256.225 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1211 21 1 19 ---- TOTAL ENERGY FOR 1211 -TH ITER= -78.605046266042 edel = -0.653720D-04 : SOLVER = SUBMAT + RMM3 KI= 30.038228763024 HA= 304.194688504240 XC= -23.847700829633 LO= -635.134256582101 NL= 17.370744794302 EW= 228.773249084126 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 1211) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04300 24.02 8 1 2 11 betar_dot_Psi 0.03100 17.32 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02500 13.97 36 3 4 8 m_XC_cal_potential 0.02300 12.85 2 4 5 16 evolve_WFs_in_subspace 0.02300 12.85 2 5 6 10 modified_gram_schmidt 0.00800 4.47 2 6 7 22 m_CD_softpart 0.00700 3.91 1 7 8 12 energy_eigen_values 0.00500 2.79 2 8 9 23 m_CD_hardpart 0.00100 0.56 1 9 10 25 m_CD_mix_pulay 0.00100 0.56 1 10 Total cputime of ( 1211 )-th iteration 0.17900 / 256.404 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1212 21 1 20 ---- TOTAL ENERGY FOR 1212 -TH ITER= -78.605080084188 edel = -0.338181D-04 : SOLVER = SUBMAT + RMM3 KI= 30.035177799345 HA= 304.062073107716 XC= -23.846402181674 LO= -634.998625567807 NL= 17.369447674107 EW= 228.773249084126 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 1212) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04200 25.77 8 1 2 11 betar_dot_Psi 0.03100 19.02 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 16.56 36 3 4 8 m_XC_cal_potential 0.02300 14.11 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.59 2 5 6 22 m_CD_softpart 0.00700 4.29 1 6 7 12 energy_eigen_values 0.00500 3.07 2 7 8 10 modified_gram_schmidt 0.00300 1.84 2 8 9 25 m_CD_mix_pulay 0.00200 1.23 1 9 10 23 m_CD_hardpart 0.00100 0.61 1 10 Total cputime of ( 1212 )-th iteration 0.16300 / 256.567 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1213 21 1 21 ---- TOTAL ENERGY FOR 1213 -TH ITER= -78.605081754045 edel = -0.166986D-05 : SOLVER = SUBMAT + RMM3 KI= 30.035527284058 HA= 304.036282076472 XC= -23.846557033783 LO= -634.973629983207 NL= 17.370046818289 EW= 228.773249084126 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1214 21 1 22 ---- TOTAL ENERGY FOR 1214 -TH ITER= -78.605081249417 edel = 0.504628D-06 : SOLVER = SUBMAT + RMM3 KI= 30.034963274975 HA= 304.016788444718 XC= -23.846309967656 LO= -634.953538701439 NL= 17.369766615859 EW= 228.773249084126 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1215 21 1 23 ---- TOTAL ENERGY FOR 1215 -TH ITER= -78.605082311555 edel = -0.106214D-05 : SOLVER = SUBMAT + RMM3 KI= 30.035146822337 HA= 304.023214254041 XC= -23.846394102960 LO= -634.960248684667 NL= 17.369950315569 EW= 228.773249084126 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1216 21 1 24 ---- TOTAL ENERGY FOR 1216 -TH ITER= -78.605083468987 edel = -0.115743D-05 : SOLVER = SUBMAT + RMM3 KI= 30.035303351831 HA= 304.033857769333 XC= -23.846451767824 LO= -634.971072137418 NL= 17.370030230966 EW= 228.773249084126 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1217 21 1 25 ---- TOTAL ENERGY FOR 1217 -TH ITER= -78.605084217712 edel = -0.748725D-06 : SOLVER = SUBMAT + RMM3 KI= 30.035507306172 HA= 304.050729277489 XC= -23.846539278359 LO= -634.988110868613 NL= 17.370080261473 EW= 228.773249084126 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1218 21 1 26 ---- TOTAL ENERGY FOR 1218 -TH ITER= -78.605084082363 edel = 0.135349D-06 : SOLVER = SUBMAT + RMM3 KI= 30.035672203878 HA= 304.062927283109 XC= -23.846603947408 LO= -635.000467739300 NL= 17.370139033231 EW= 228.773249084126 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1219 21 1 27 ---- TOTAL ENERGY FOR 1219 -TH ITER= -78.605084279580 edel = -0.197217D-06 : SOLVER = SUBMAT + RMM3 KI= 30.035562429536 HA= 304.056140784695 XC= -23.846559633707 LO= -634.993573530712 NL= 17.370096586482 EW= 228.773249084126 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1220 21 1 28 ---- TOTAL ENERGY FOR 1220 -TH ITER= -78.605084303043 edel = -0.234628D-07 : SOLVER = SUBMAT + RMM3 KI= 30.035538518124 HA= 304.055160736624 XC= -23.846550575228 LO= -634.992572198725 NL= 17.370090132036 EW= 228.773249084126 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 1220) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 21.58 8 1 2 8 m_XC_cal_potential 0.03600 18.95 2 2 3 11 betar_dot_Psi 0.03200 16.84 10 3 4 13 m_ES_WF_in_Rspace(1) 0.03100 16.32 36 4 5 16 evolve_WFs_in_subspace 0.01200 6.32 2 5 6 22 m_CD_softpart 0.01100 5.79 1 6 7 10 modified_gram_schmidt 0.00900 4.74 2 7 8 12 energy_eigen_values 0.00600 3.16 2 8 9 25 m_CD_mix_pulay 0.00200 1.05 1 9 10 23 m_CD_hardpart 0.00100 0.53 1 10 Total cputime of ( 1220 )-th iteration 0.19000 / 257.898 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1221 21 1 29 ---- TOTAL ENERGY FOR 1221 -TH ITER= -78.605084316955 edel = -0.139124D-07 : SOLVER = SUBMAT + RMM3 KI= 30.035530540484 HA= 304.055122984189 XC= -23.846547597786 LO= -634.992536501366 NL= 17.370097173398 EW= 228.773249084126 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 1221) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04200 22.95 8 1 2 11 betar_dot_Psi 0.03100 16.94 10 2 3 13 m_ES_WF_in_Rspace(1) 0.03000 16.39 36 3 4 8 m_XC_cal_potential 0.02400 13.11 2 4 5 16 evolve_WFs_in_subspace 0.02300 12.57 2 5 6 10 modified_gram_schmidt 0.01000 5.46 2 6 7 22 m_CD_softpart 0.00700 3.83 1 7 8 12 energy_eigen_values 0.00600 3.28 2 8 9 23 m_CD_hardpart 0.00100 0.55 1 9 10 25 m_CD_mix_pulay 0.00100 0.55 1 10 Total cputime of ( 1221 )-th iteration 0.18300 / 258.081 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1222 21 1 30 ---- TOTAL ENERGY FOR 1222 -TH ITER= -78.605084336824 edel = -0.198685D-07 : SOLVER = SUBMAT + RMM3 KI= 30.035490944963 HA= 304.052377126588 XC= -23.846531301989 LO= -634.989761010712 NL= 17.370090820200 EW= 228.773249084126 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 1222) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 24.54 8 1 2 11 betar_dot_Psi 0.03100 19.02 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 17.18 36 3 4 8 m_XC_cal_potential 0.02400 14.72 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.59 2 5 6 22 m_CD_softpart 0.00700 4.29 1 6 7 12 energy_eigen_values 0.00500 3.07 2 7 8 10 modified_gram_schmidt 0.00300 1.84 2 8 9 25 m_CD_mix_pulay 0.00200 1.23 1 9 Total cputime of ( 1222 )-th iteration 0.16300 / 258.244 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1223 21 1 31 ---- TOTAL ENERGY FOR 1223 -TH ITER= -78.605084338662 edel = -0.183847D-08 : SOLVER = SUBMAT + RMM3 KI= 30.035491866584 HA= 304.052613743757 XC= -23.846531704700 LO= -634.989993308635 NL= 17.370085980207 EW= 228.773249084126 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1838D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 1223 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 4 10.469999 1.799598 9.123715 -0.000305 0.000000 0.001011 0.001056 !forc 2 14 3.625686 5.398795 37.603871 0.000305 0.000000 -0.001011 0.001056 !forc 3 12 5.688912 1.799598 36.093648 -0.000050 0.000000 -0.000712 0.000714 !forc 4 2 8.406773 5.398795 10.633938 0.000050 0.000000 0.000712 0.000714 !forc 5 13 10.283702 5.398795 37.409048 -0.000030 0.000000 -0.000668 0.000669 !forc 6 3 3.811983 1.799598 9.318538 0.000030 0.000000 0.000668 0.000669 !forc 7 11 9.807612 1.799598 34.663715 -0.000477 0.000000 -0.000466 0.000667 !forc 8 1 4.288074 5.398795 12.063871 0.000477 0.000000 0.000466 0.000667 !forc 9 5 0.072262 1.799598 6.861270 -0.000207 0.000000 0.000397 0.000447 !forc 10 15 -0.202922 5.398795 39.906222 0.000207 0.000000 -0.000397 0.000447 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 41379 newldg = 13767 Ewald sum = 0.228608763041D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 1223) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04200 20.10 8 1 2 11 betar_dot_Psi 0.03800 18.18 12 2 3 8 m_XC_cal_potential 0.03500 16.75 3 3 4 13 m_ES_WF_in_Rspace(1) 0.03200 15.31 42 4 5 26 m_Force_term_drv_of_flmt 0.01600 7.66 1 5 6 16 evolve_WFs_in_subspace 0.01200 5.74 2 6 7 12 energy_eigen_values 0.01100 5.26 4 7 8 22 m_CD_softpart 0.00700 3.35 1 8 9 10 modified_gram_schmidt 0.00500 2.39 4 9 10 25 m_CD_mix_pulay 0.00200 0.96 1 10 Total cputime of ( 1223 )-th iteration 0.20900 / 258.453 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1224 21 2 1 ---- TOTAL ENERGY FOR 1224 -TH ITER= -78.605104384304 edel = -0.200456D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.034181797215 HA= 303.885002911678 XC= -23.845945870814 LO= -634.656702174884 NL= 17.369595911572 EW= 228.608763040929 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 1224) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05900 21.69 6 1 2 17 decide_correction_vector 0.05700 20.96 6 2 3 15 m_ES_Vnonlocal_W 0.04400 16.18 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04300 15.81 54 4 5 20 prepare_Hloc_phi 0.03800 13.97 6 5 6 11 betar_dot_Psi 0.03100 11.40 10 6 7 8 m_XC_cal_potential 0.02300 8.46 2 7 8 16 evolve_WFs_in_subspace 0.02100 7.72 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00800 2.94 6 9 10 22 m_CD_softpart 0.00800 2.94 1 10 Total cputime of ( 1224 )-th iteration 0.27200 / 258.726 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1225 21 2 2 ---- TOTAL ENERGY FOR 1225 -TH ITER= -78.605104502519 edel = -0.118215D-06 : SOLVER = SUBMAT + PKOSUGI KI= 30.034054439154 HA= 303.878318721310 XC= -23.845905709293 LO= -634.649941807427 NL= 17.369606812809 EW= 228.608763040929 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1226 21 2 3 ---- TOTAL ENERGY FOR 1226 -TH ITER= -78.605104667679 edel = -0.165160D-06 : SOLVER = SUBMAT + RMM3 KI= 30.034058052450 HA= 303.881017344289 XC= -23.845912861175 LO= -634.652642074418 NL= 17.369611830246 EW= 228.608763040929 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 1226) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 24.69 8 1 2 11 betar_dot_Psi 0.03000 18.52 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 17.28 36 3 4 8 m_XC_cal_potential 0.02400 14.81 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.64 2 5 6 22 m_CD_softpart 0.00700 4.32 1 6 7 12 energy_eigen_values 0.00600 3.70 2 7 8 10 modified_gram_schmidt 0.00300 1.85 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 1226 )-th iteration 0.16200 / 259.153 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1227 21 2 4 ---- TOTAL ENERGY FOR 1227 -TH ITER= -78.605104759070 edel = -0.913911D-07 : SOLVER = SUBMAT + RMM3 KI= 30.034055352513 HA= 303.883634840220 XC= -23.845911893860 LO= -634.655257082419 NL= 17.369610983547 EW= 228.608763040929 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 1227) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 22.73 8 1 2 8 m_XC_cal_potential 0.03600 20.45 2 2 3 11 betar_dot_Psi 0.03100 17.61 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02800 15.91 36 4 5 16 evolve_WFs_in_subspace 0.01400 7.95 2 5 6 22 m_CD_softpart 0.00700 3.98 1 6 7 12 energy_eigen_values 0.00600 3.41 2 7 8 10 modified_gram_schmidt 0.00400 2.27 2 8 9 23 m_CD_hardpart 0.00100 0.57 1 9 Total cputime of ( 1227 )-th iteration 0.17600 / 259.329 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1228 21 2 5 ---- TOTAL ENERGY FOR 1228 -TH ITER= -78.605104820678 edel = -0.616083D-07 : SOLVER = SUBMAT + RMM3 KI= 30.034076905914 HA= 303.888700129346 XC= -23.845921791198 LO= -634.660347857720 NL= 17.369624752051 EW= 228.608763040929 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 1228) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 17.67 8 1 2 10 modified_gram_schmidt 0.03900 16.81 2 2 3 8 m_XC_cal_potential 0.03700 15.95 2 3 4 11 betar_dot_Psi 0.03100 13.36 10 4 5 13 m_ES_WF_in_Rspace(1) 0.02700 11.64 36 5 6 16 evolve_WFs_in_subspace 0.02400 10.34 2 6 7 22 m_CD_softpart 0.01100 4.74 1 7 8 12 energy_eigen_values 0.00500 2.16 2 8 9 23 m_CD_hardpart 0.00200 0.86 1 9 10 25 m_CD_mix_pulay 0.00100 0.43 1 10 Total cputime of ( 1228 )-th iteration 0.23200 / 259.561 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1229 21 2 6 ---- TOTAL ENERGY FOR 1229 -TH ITER= -78.605104823679 edel = -0.300055D-08 : SOLVER = SUBMAT + RMM3 KI= 30.034079722862 HA= 303.889019731252 XC= -23.845921743959 LO= -634.660676622255 NL= 17.369631047492 EW= 228.608763040929 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1230 21 2 7 ---- TOTAL ENERGY FOR 1230 -TH ITER= -78.605104824118 edel = -0.439272D-09 : SOLVER = SUBMAT + RMM3 KI= 30.034079935319 HA= 303.889095083545 XC= -23.845921559557 LO= -634.660754320613 NL= 17.369632996259 EW= 228.608763040929 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.4393D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.822149372672D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 1230 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 4 10.468931 1.799598 9.127254 -0.000147 0.000000 0.000809 0.000822 !forc 2 14 3.626755 5.398795 37.600332 0.000147 0.000000 -0.000809 0.000822 !forc 3 12 5.688738 1.799598 36.091156 -0.000070 0.000000 -0.000694 0.000697 !forc 4 2 8.406947 5.398795 10.636430 0.000070 0.000000 0.000694 0.000697 !forc 5 1 4.289743 5.398795 12.065503 0.000332 0.000000 0.000505 0.000604 !forc 6 11 9.805943 1.799598 34.662083 -0.000332 0.000000 -0.000505 0.000604 !forc 7 5 0.071538 1.799598 6.862658 -0.000198 0.000000 0.000522 0.000558 !forc 8 15 -0.202198 5.398795 39.904834 0.000198 0.000000 -0.000522 0.000558 !forc 9 3 3.812089 1.799598 9.320877 0.000017 0.000000 0.000532 0.000532 !forc 10 13 10.283596 5.398795 37.406709 -0.000017 0.000000 -0.000532 0.000532 STRESS TENSOR KI 0.0041562701 0.0000000000 0.0000099172 0.0000000000 0.0041680876 0.0000000000 0.0000099172 0.0000000000 0.0042178707 STRESS TENSOR G1 -0.0004122288 -0.0000000000 -0.0000044689 -0.0000000000 -0.0004106200 0.0000000000 -0.0000044689 0.0000000000 -0.0004217400 STRESS TENSOR G2 0.0002921443 0.0000000000 0.0000029614 0.0000000000 0.0002920886 -0.0000000000 0.0000029614 -0.0000000000 0.0002978526 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014053328 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014053328 0.0000000000 -0.0000000000 0.0000000000 -0.0014053328 STRESS TENSOR XC -0.0015254173 -0.0000000000 -0.0000015075 -0.0000000000 -0.0015238642 0.0000000000 -0.0000015075 0.0000000000 -0.0015292202 STRESS TENSOR LO -0.1281701344 -0.0000000000 0.0013972897 -0.0000000000 -0.1300542158 0.0000000000 0.0013972897 0.0000000000 0.1238384684 STRESS TENSOR HA 0.0619701419 0.0000000000 -0.0005166031 0.0000000000 0.0627574713 -0.0000000000 -0.0005166031 -0.0000000000 -0.0612754853 STRESS TENSOR NL 0.0050851165 0.0000000000 -0.0000511238 0.0000000000 0.0050887950 0.0000000000 -0.0000511238 0.0000000000 0.0050580158 STRESS TENSOR EW 0.0584854450 0.0000000000 -0.0008366895 0.0000000000 0.0595631359 -0.0000000000 -0.0008366895 -0.0000000000 -0.0703150840 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000014217 -0.0000000000 0.0000012830 -0.0000000000 -0.0000005902 0.0000000000 0.0000012830 0.0000000000 -0.0000054347 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000014217 -0.0000000000 0.0000012830 -0.0000000000 -0.0000005902 0.0000000000 0.0000012830 0.0000000000 -0.0000054347 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.28974259 5.39879531 12.06550339 0.3039070 0.7500000 0.2582484 !ion 2 8.40694723 5.39879531 10.63642953 0.5930356 0.7500000 0.2279381 !ion 3 3.81208921 1.79959844 9.32087684 0.2697924 0.2500000 0.1995327 !ion 4 10.46893071 1.79959844 9.12725376 0.7376816 0.2500000 0.1957918 !ion 5 0.07153836 1.79959844 6.86265827 0.0063763 0.2500000 0.1467454 !ion 6 6.98300780 1.79959844 6.18491439 0.4920689 0.2500000 0.1326680 !ion 7 0.00611440 5.39879531 4.21177978 0.0012569 0.7500000 0.0900589 !ion 8 7.12675655 5.39879531 3.60561085 0.5016669 0.7500000 0.0775246 !ion 9 3.36815762 5.39879531 1.28774987 0.2370097 0.7500000 0.0277374 !ion 10 10.86994770 5.39879531 1.27114666 0.7643273 0.7500000 0.0278323 !ion 11 9.80594293 1.79959844 34.66208256 0.6960930 0.2500000 0.7417516 !ion 12 5.68873829 1.79959844 36.09115641 0.4069644 0.2500000 0.7720619 !ion 13 10.28359632 5.39879531 37.40670910 0.7302076 0.7500000 0.8004673 !ion 14 3.62675482 5.39879531 37.60033218 0.2623184 0.7500000 0.8042082 !ion 15 -0.20219812 5.39879531 39.90483399 -0.0063763 0.7500000 0.8532546 !ion 16 7.11267773 5.39879531 40.54267155 0.5079311 0.7500000 0.8673320 !ion 17 -0.13677416 1.79959844 42.55571248 -0.0012569 0.2500000 0.9099411 !ion 18 6.96892898 1.79959844 43.12197509 0.4983331 0.2500000 0.9224754 !ion 19 10.72752791 1.79959844 45.43983608 0.7629903 0.2500000 0.9722626 !ion 20 3.22573783 1.79959844 45.45643929 0.2356727 0.2500000 0.9721677 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05018130 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.002176 0.012371 0.019416 0.067086 0.078437 0.094604 ik = 2 0.025865 0.038231 0.044966 0.094746 0.096144 0.125887 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 14 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.10800 3 1 2 15 m_ES_Vnonlocal_W 0.04200 8 2 3 10 modified_gram_schmidt 0.03700 2 3 4 11 betar_dot_Psi 0.03100 10 4 5 13 m_ES_WF_in_Rspace(1) 0.02900 36 5 6 26 m_Force_term_drv_of_flmt 0.02500 1 6 7 16 evolve_WFs_in_subspace 0.02400 2 7 8 22 m_CD_softpart 0.01100 1 8 9 12 energy_eigen_values 0.00700 2 9 10 24 m_CD_convergence_check 0.00100 1 10 11 25 m_CD_mix_pulay 0.00100 1 11 12 23 m_CD_hardpart 0.00100 1 12 13 28 m_Force_term_Elocal_and_Epc 0.00100 1 13 14 30 m_CD_wd_chgq 0.00100 1 14 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303907 0.750000 0.258248 4.2897 5.3988 12.0655 1 1 1 !** 2 0.593036 0.750000 0.227938 8.4069 5.3988 10.6364 1 1 1 !** 3 0.269792 0.250000 0.199533 3.8121 1.7996 9.3209 1 1 1 !** 4 0.737682 0.250000 0.195792 10.4689 1.7996 9.1273 1 1 1 !** 5 0.006376 0.250000 0.146745 0.0715 1.7996 6.8627 1 1 1 !** 6 0.492069 0.250000 0.132668 6.9830 1.7996 6.1849 1 1 1 !** 7 0.001257 0.750000 0.090059 0.0061 5.3988 4.2118 1 1 1 !** 8 0.501667 0.750000 0.077525 7.1268 5.3988 3.6056 1 1 1 !** 9 0.237010 0.750000 0.027737 3.3682 5.3988 1.2877 1 1 1 !** 10 0.764327 0.750000 0.027832 10.8699 5.3988 1.2711 1 1 1 !** 11 0.696093 0.250000 0.741752 9.8059 1.7996 34.6621 1 1 1 !** 12 0.406964 0.250000 0.772062 5.6887 1.7996 36.0912 1 1 1 !** 13 0.730208 0.750000 0.800467 10.2836 5.3988 37.4067 1 1 1 !** 14 0.262318 0.750000 0.804208 3.6268 5.3988 37.6003 1 1 1 !** 15 -0.006376 0.750000 0.853255 -0.2022 5.3988 39.9048 1 1 1 !** 16 0.507931 0.750000 0.867332 7.1127 5.3988 40.5427 1 1 1 !** 17 -0.001257 0.250000 0.909941 -0.1368 1.7996 42.5557 1 1 1 !** 18 0.498333 0.250000 0.922475 6.9689 1.7996 43.1220 1 1 1 !** 19 0.762990 0.250000 0.972263 10.7275 1.7996 45.4398 1 1 1 !** 20 0.235673 0.250000 0.972168 3.2257 1.7996 45.4564 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2263452883 0.0000000000 -0.0399063080 b_vector 0.0000000000 7.1983937405 -0.0000000000 c_vector -0.1306597636 0.0000000000 46.7674922542 -- stress tensor obtained from iteration_unit_cell 21 -- 0.0000014217 -0.0000000000 0.0000012830 -0.0000000000 -0.0000005902 0.0000000000 0.0000012830 0.0000000000 -0.0000054347 -- current cps and pos -- 4.2897425923 5.3987953054 12.0655033856 0.3039069545 0.7500000000 0.2582484244 8.4069472306 5.3987953054 10.6364295321 0.5930356254 0.7500000000 0.2279381442 3.8120892056 1.7995984351 9.3208768427 0.2697924183 0.2500000000 0.1995326842 10.4689307087 1.7995984351 9.1272537641 0.7376815765 0.2500000000 0.1957918090 0.0715383588 1.7995984351 6.8626582682 0.0063763441 0.2500000000 0.1467453651 6.9830077993 1.7995984351 6.1849143937 0.4920689067 0.2500000000 0.1326680296 0.0061143972 5.3987953054 4.2117797781 0.0012569268 0.7500000000 0.0900589220 7.1267565492 5.3987953054 3.6056108527 0.5016668546 0.7500000000 0.0775245871 3.3681576177 5.3987953054 1.2877498694 0.2370096964 0.7500000000 0.0277373874 10.8699476980 5.3987953054 1.2711466552 0.7643273127 0.7500000000 0.0278323270 9.8059429324 1.7995984351 34.6620825607 0.6960930455 0.2500000000 0.7417515756 5.6887382941 1.7995984351 36.0911564141 0.4069643746 0.2500000000 0.7720618558 10.2835963191 5.3987953054 37.4067091036 0.7302075817 0.7500000000 0.8004673158 3.6267548160 5.3987953054 37.6003321821 0.2623184235 0.7500000000 0.8042081910 -0.2021981224 5.3987953054 39.9048339860 -0.0063763441 0.7500000000 0.8532546349 7.1126777254 5.3987953054 40.5426715526 0.5079310933 0.7500000000 0.8673319704 -0.1367741608 1.7995984351 42.5557124761 -0.0012569268 0.2500000000 0.9099410780 6.9689289755 1.7995984351 43.1219750936 0.4983331454 0.2500000000 0.9224754129 10.7275279070 1.7995984351 45.4398360769 0.7629903036 0.2500000000 0.9722626126 3.2257378267 1.7995984351 45.4564392910 0.2356726873 0.2500000000 0.9721676730 -- max. stress : 0.0000054347 -- -- force acting on the unit cell -- a_vector 0.0000201746 -0.0000000000 0.0000184690 b_vector -0.0000000000 -0.0000042486 0.0000000000 c_vector 0.0000598160 -0.0000000000 -0.0002543341 !** WARNING dx dot dg is negative for history 4 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0002314344 0.0000000000 -0.0016672322 b_vector -0.0000000000 0.0030845737 -0.0000000000 c_vector -0.0055527109 -0.0000000000 -0.0216314267 max: 0.0216314267 -- new lattice -- a_vector 14.2265767227 0.0000000000 -0.0415735401 b_vector 0.0000000000 7.2014783142 -0.0000000000 c_vector -0.1362124745 0.0000000000 46.7458608275 -- new cps and pos -- 4.2883789479 5.4011087356 12.0594104203 0.3039069545 0.7500000000 0.2582484244 8.4058188048 5.4011087356 10.6305101768 0.5930356254 0.7500000000 0.2279381442 3.8110436975 1.8003695785 9.3161108595 0.2697924183 0.2500000000 0.1995326842 10.4680142582 1.8003695785 9.1217886215 0.7376815765 0.2500000000 0.1957918090 0.0707249999 1.8003695785 6.8594733258 0.0063763441 0.2500000000 0.1467453651 6.9823850138 1.8003695785 6.1812242018 0.4920689067 0.2500000000 0.1326680296 0.0056146170 5.4011087356 4.2098295796 0.0012569268 0.7500000000 0.0900589220 7.1264421806 5.4011087356 3.6030974901 0.5016668546 0.7500000000 0.0775245871 3.3680584522 5.4011087356 1.2867547199 0.2370096964 0.7500000000 0.0277373874 10.8699700448 5.4011087356 1.2692702912 0.7643273127 0.7500000000 0.0278323270 9.8019853003 1.8003695785 34.6448768671 0.6960930455 0.2500000000 0.7417515756 5.6845454434 1.8003695785 36.0737771106 0.4069643746 0.2500000000 0.7720618558 10.2793205507 5.4011087356 37.3881764279 0.7302075817 0.7500000000 0.8004673158 3.6223499900 5.4011087356 37.5824986658 0.2623184235 0.7500000000 0.8042081910 -0.2069374744 5.4011087356 39.8863875017 -0.0063763441 0.7500000000 0.8532546349 7.1079792344 5.4011087356 40.5230630855 0.5079310933 0.7500000000 0.8673319704 -0.1418270915 1.8003695785 42.5360312479 -0.0012569268 0.2500000000 0.9099410780 6.9639220677 1.8003695785 43.1011897972 0.4983331454 0.2500000000 0.9224754129 10.7223057960 1.8003695785 45.4175325674 0.7629903036 0.2500000000 0.9722626126 3.2203942034 1.8003695785 45.4350169961 0.2356726873 0.2500000000 0.9721676730 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4417 -0.0000 0.0004 14.2266 0.0000 -0.1362 0.0000 0.8725 0.0000 0.0000 7.2015 0.0000 0.0013 -0.0000 0.1344 -0.0416 -0.0000 46.7459 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.22664 a2= 7.20148 a3= 46.74606 a.u. a = 90.00000 b = 90.33439 g = 90.00000 deg. axis angle 18.71705 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4417 -0.0000 0.0004 14.2266 0.0000 -0.1362 0.0000 0.8725 0.0000 0.0000 7.2015 0.0000 0.0013 -0.0000 0.1344 -0.0416 -0.0000 46.7459 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.288378948 5.401108736 12.059410420 0.000000000 2 8.405818805 5.401108736 10.630510177 0.000000000 3 3.811043698 1.800369579 9.316110859 0.000000000 4 10.468014258 1.800369579 9.121788621 0.000000000 5 0.070725000 1.800369579 6.859473326 0.000000000 6 6.982385014 1.800369579 6.181224202 0.000000000 7 0.005614617 5.401108736 4.209829580 0.000000000 8 7.126442181 5.401108736 3.603097490 0.000000000 9 3.368058452 5.401108736 1.286754720 0.000000000 10 10.869970045 5.401108736 1.269270291 0.000000000 11 9.801985300 1.800369579 34.644876867 0.000000000 12 5.684545443 1.800369579 36.073777111 0.000000000 13 10.279320551 5.401108736 37.388176428 0.000000000 14 3.622349990 5.401108736 37.582498666 0.000000000 15 -0.206937474 5.401108736 39.886387502 0.000000000 16 7.107979234 5.401108736 40.523063086 0.000000000 17 -0.141827091 1.800369579 42.536031248 0.000000000 18 6.963922068 1.800369579 43.101189797 0.000000000 19 10.722305796 1.800369579 45.417532567 0.000000000 20 3.220394203 1.800369579 45.435016996 0.000000000 === Symmetrized internal coordinates === 1 0.303906955 0.750000000 0.258248424 2 0.593035625 0.750000000 0.227938144 3 0.269792418 0.250000000 0.199532684 4 0.737681577 0.250000000 0.195791809 5 0.006376344 0.250000000 0.146745365 6 0.492068907 0.250000000 0.132668030 7 0.001256927 0.750000000 0.090058922 8 0.501666855 0.750000000 0.077524587 9 0.237009696 0.750000000 0.027737387 10 0.764327313 0.750000000 0.027832327 11 0.696093045 0.250000000 0.741751576 12 0.406964375 0.250000000 0.772061856 13 0.730207582 0.750000000 0.800467316 14 0.262318423 0.750000000 0.804208191 15 -0.006376344 0.750000000 0.853254635 16 0.507931093 0.750000000 0.867331970 17 -0.001256927 0.250000000 0.909941078 18 0.498333145 0.250000000 0.922475413 19 0.762990304 0.250000000 0.972262613 20 0.235672687 0.250000000 0.972167673 === Lattice parameters === a ,b ,c = 14.22663747 7.20147831 46.74605928 Bohr alpha,beta,gamma = 90.00000000 90.33438516 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 3.6007 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 3.6007 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 -0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 60 KNXP,KNYP,KNZP = 19 10 60 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 60 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5199 41387 41387 !pwBS kgp_reduced = 41387 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 41387 !kgp = 41387 !kgp_reduced = 41387 !|| ista_kngp, iend_kngp = 1, 2070, mp_kngp = 2070, kngp = 41387 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 634 n_rGpv = 19 10 60 mmdim = 38 20 120 !pwBS: g_list size = 38 20 120 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 54425024 51432448 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 59884608 59907392 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3272 0.0669 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1091 0.0669 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5199 5199 6399 !# JJT(=sum(iba)) = 10349 MEAN GRV = 3.99955381 !# pwbs kg_gamma = 0 ! iba( 1) = 5150, nbase( 5150, 1) = 6399 ! iba( 2) = 5199, nbase( 5199, 2) = 5875 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2070, mp_kgpm = 2070, kgpm = 41387 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5150 <> !|| ik = 2 iba( 2) = 5199 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.001993646924 !PP TOTAL ENERGY CORRECTION FROM PS = -0.1993646924D-02 alf = 2.166667 aamin = 13.000000 ! kg = 41387 newldg = 13763 Ewald sum = 0.228325347543D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 17 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.88900 1 1 2 8 m_XC_cal_potential 0.12000 4 2 3 15 m_ES_Vnonlocal_W 0.04200 8 3 4 10 modified_gram_schmidt 0.04000 4 4 5 11 betar_dot_Psi 0.03600 12 5 6 13 m_ES_WF_in_Rspace(1) 0.03400 42 6 7 26 m_Force_term_drv_of_flmt 0.02500 1 7 8 16 evolve_WFs_in_subspace 0.02400 2 8 9 2 m_PP_vanderbilt_type 0.01700 2 9 10 12 energy_eigen_values 0.01300 4 10 11 22 m_CD_softpart 0.01100 1 11 12 4 m_PP_local_part 0.01100 1 12 13 24 m_CD_convergence_check 0.00100 1 13 14 25 m_CD_mix_pulay 0.00100 1 14 15 23 m_CD_hardpart 0.00100 1 15 16 28 m_Force_term_Elocal_and_Epc 0.00100 1 16 17 30 m_CD_wd_chgq 0.00100 1 17 <> ---- iteration(total, unitcell, ionic, elelctronic) = 1231 22 1 1 ---- TOTAL ENERGY FOR 1231 -TH ITER= -47.237462239836 edel = 0.313676D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.674525370557 HA= 228.468164621656 XC= -21.826204656889 LO= -551.119780897404 NL= 17.240485779246 EW= 228.325347542998 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 993, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 1231) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.08100 26.64 6 1 2 17 decide_correction_vector 0.06300 20.72 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 14.14 54 3 4 20 prepare_Hloc_phi 0.03900 12.83 6 4 5 8 m_XC_cal_potential 0.03700 12.17 2 5 6 15 m_ES_Vnonlocal_W 0.03600 11.84 8 6 7 11 betar_dot_Psi 0.02600 8.55 10 7 8 19 m_ES_orthogonal_phi_to_WFs 0.01900 6.25 6 8 9 16 evolve_WFs_in_subspace 0.01500 4.93 2 9 10 22 m_CD_softpart 0.01100 3.62 1 10 Total cputime of ( 1231 )-th iteration 0.30400 / 261.545 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1232 22 1 2 ---- TOTAL ENERGY FOR 1232 -TH ITER= -75.964383715656 edel = -0.287269D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.749046699766 HA= 321.861287976203 XC= -24.220001993075 LO= -655.375338043961 NL= 20.695274102413 EW= 228.325347542998 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 96, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1233 22 1 3 ---- TOTAL ENERGY FOR 1233 -TH ITER= -77.719720822026 edel = -0.175534D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.677102778631 HA= 321.228634586523 XC= -24.375211953120 LO= -654.259136529151 NL= 19.683542752093 EW= 228.325347542998 PC= 0.000000000000 EN= -0.000000000000 PHYSICALLY CORRECT ENERGY = -77.719720822026 << CPU Time Consumption -- TOP 10 Subroutines ( 1233) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06300 24.14 6 1 2 17 decide_correction_vector 0.05700 21.84 6 2 3 13 m_ES_WF_in_Rspace(1) 0.03900 14.94 54 3 4 20 prepare_Hloc_phi 0.03900 14.94 6 4 5 15 m_ES_Vnonlocal_W 0.03600 13.79 8 5 6 11 betar_dot_Psi 0.02200 8.43 10 6 7 8 m_XC_cal_potential 0.02200 8.43 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.75 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.60 6 9 10 22 m_CD_softpart 0.00800 3.07 1 10 Total cputime of ( 1233 )-th iteration 0.26100 / 262.102 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1234 22 1 4 ---- TOTAL ENERGY FOR 1234 -TH ITER= -78.169870537212 edel = -0.450150D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.217347648752 HA= 318.479716419213 XC= -24.272346452873 LO= -650.858627365547 NL= 18.938691670245 EW= 228.325347542998 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1235 22 1 5 ---- TOTAL ENERGY FOR 1235 -TH ITER= -78.432238597831 edel = -0.262368D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.322075446887 HA= 314.063708812408 XC= -23.957027477626 LO= -644.837401658702 NL= 17.651058736205 EW= 228.325347542998 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1236 22 1 6 ---- TOTAL ENERGY FOR 1236 -TH ITER= -78.464219462309 edel = -0.319809D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.326861331814 HA= 313.395952929124 XC= -23.957362228681 LO= -644.167945444895 NL= 17.612926407331 EW= 228.325347542998 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 1236) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06300 24.14 6 1 2 17 decide_correction_vector 0.05600 21.46 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.09 54 3 4 20 prepare_Hloc_phi 0.04000 15.33 6 4 5 15 m_ES_Vnonlocal_W 0.03600 13.79 8 5 6 11 betar_dot_Psi 0.02600 9.96 10 6 7 8 m_XC_cal_potential 0.02400 9.20 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.36 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.21 6 9 10 22 m_CD_softpart 0.00700 2.68 1 10 Total cputime of ( 1236 )-th iteration 0.26100 / 262.897 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1237 22 1 7 ---- TOTAL ENERGY FOR 1237 -TH ITER= -78.516899198529 edel = -0.526797D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.297741991763 HA= 311.469836124301 XC= -23.946910029510 LO= -642.152205414968 NL= 17.489290586887 EW= 228.325347542998 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1238 22 1 8 ---- TOTAL ENERGY FOR 1238 -TH ITER= -78.531776267249 edel = -0.148771D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.263155873872 HA= 310.808668992450 XC= -23.934142254367 LO= -641.449670852343 NL= 17.454864430142 EW= 228.325347542998 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1239 22 1 9 ---- TOTAL ENERGY FOR 1239 -TH ITER= -78.573188625407 edel = -0.414124D-01 : SOLVER = SUBMAT + RMM3 KI= 30.179682046064 HA= 308.281106547455 XC= -23.902354872981 LO= -638.888573625375 NL= 17.431603736432 EW= 228.325347542998 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1387, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 1239) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 20.50 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02900 18.01 36 2 3 8 m_XC_cal_potential 0.02400 14.91 2 3 4 11 betar_dot_Psi 0.02400 14.91 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.32 2 5 6 10 modified_gram_schmidt 0.01300 8.07 2 6 7 22 m_CD_softpart 0.00700 4.35 1 7 8 12 energy_eigen_values 0.00600 3.73 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 1239 )-th iteration 0.16100 / 263.582 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1240 22 1 10 ---- TOTAL ENERGY FOR 1240 -TH ITER= -78.589868807114 edel = -0.166802D-01 : SOLVER = SUBMAT + RMM3 KI= 30.132845625842 HA= 306.584292947686 XC= -23.885290371446 LO= -637.160795304593 NL= 17.413730752398 EW= 228.325347542998 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1252, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1241 22 1 11 ---- TOTAL ENERGY FOR 1241 -TH ITER= -78.595597452919 edel = -0.572865D-02 : SOLVER = SUBMAT + RMM3 KI= 30.119320779179 HA= 306.109683240077 XC= -23.879345557461 LO= -636.674658322086 NL= 17.404054864373 EW= 228.325347542998 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3354, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1242 22 1 12 ---- TOTAL ENERGY FOR 1242 -TH ITER= -78.599541884498 edel = -0.394443D-02 : SOLVER = SUBMAT + RMM3 KI= 30.101826100557 HA= 305.101227706992 XC= -23.872415023868 LO= -635.651458020128 NL= 17.395929808952 EW= 228.325347542998 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3852, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1243 22 1 13 ---- TOTAL ENERGY FOR 1243 -TH ITER= -78.603481505630 edel = -0.393962D-02 : SOLVER = SUBMAT + RMM3 KI= 30.084396279837 HA= 304.356151737884 XC= -23.864971578730 LO= -634.902469536226 NL= 17.398064048608 EW= 228.325347542998 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4455, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1244 22 1 14 ---- TOTAL ENERGY FOR 1244 -TH ITER= -78.604485568598 edel = -0.100406D-02 : SOLVER = SUBMAT + RMM3 KI= 30.067342794288 HA= 303.973549285929 XC= -23.857455984251 LO= -634.503457032932 NL= 17.390187825370 EW= 228.325347542998 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2933, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1245 22 1 15 ---- TOTAL ENERGY FOR 1245 -TH ITER= -78.604615587940 edel = -0.130019D-03 : SOLVER = SUBMAT + RMM3 KI= 30.047043390288 HA= 304.063199232775 XC= -23.850502644030 LO= -634.562167632541 NL= 17.372464522569 EW= 228.325347542998 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2770, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1246 22 1 16 ---- TOTAL ENERGY FOR 1246 -TH ITER= -78.604720020012 edel = -0.104432D-03 : SOLVER = SUBMAT + RMM3 KI= 30.041275048773 HA= 303.991964948722 XC= -23.848593062417 LO= -634.485022058467 NL= 17.370307560379 EW= 228.325347542998 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1247 22 1 17 ---- TOTAL ENERGY FOR 1247 -TH ITER= -78.604970488562 edel = -0.250469D-03 : SOLVER = SUBMAT + RMM3 KI= 30.039037910893 HA= 303.860110235207 XC= -23.848160121073 LO= -634.352299077339 NL= 17.370993020751 EW= 228.325347542998 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1248 22 1 18 ---- TOTAL ENERGY FOR 1248 -TH ITER= -78.605067176493 edel = -0.966879D-04 : SOLVER = SUBMAT + RMM3 KI= 30.034369726947 HA= 303.703833957996 XC= -23.846331651088 LO= -634.190717208329 NL= 17.368430454983 EW= 228.325347542998 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1249 22 1 19 ---- TOTAL ENERGY FOR 1249 -TH ITER= -78.605087712458 edel = -0.205360D-04 : SOLVER = SUBMAT + RMM3 KI= 30.034696152105 HA= 303.642845430497 XC= -23.846157873551 LO= -634.132418088506 NL= 17.370599124000 EW= 228.325347542998 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1250 22 1 20 ---- TOTAL ENERGY FOR 1250 -TH ITER= -78.605090041138 edel = -0.232868D-05 : SOLVER = SUBMAT + RMM3 KI= 30.032557712261 HA= 303.555838489474 XC= -23.845289598630 LO= -634.042624661561 NL= 17.369080474320 EW= 228.325347542998 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 1250) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03500 20.71 8 1 2 8 m_XC_cal_potential 0.03000 17.75 2 2 3 13 m_ES_WF_in_Rspace(1) 0.02600 15.38 36 3 4 11 betar_dot_Psi 0.02400 14.20 10 4 5 16 evolve_WFs_in_subspace 0.01500 8.88 2 5 6 10 modified_gram_schmidt 0.01300 7.69 2 6 7 22 m_CD_softpart 0.00700 4.14 1 7 8 12 energy_eigen_values 0.00500 2.96 2 8 9 25 m_CD_mix_pulay 0.00200 1.18 1 9 Total cputime of ( 1250 )-th iteration 0.16900 / 265.368 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1251 22 1 21 ---- TOTAL ENERGY FOR 1251 -TH ITER= -78.605098117405 edel = -0.807627D-05 : SOLVER = SUBMAT + RMM3 KI= 30.033794756889 HA= 303.583430776766 XC= -23.845814329851 LO= -634.071495334035 NL= 17.369638469828 EW= 228.325347542998 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1252 22 1 22 ---- TOTAL ENERGY FOR 1252 -TH ITER= -78.605099405326 edel = -0.128792D-05 : SOLVER = SUBMAT + RMM3 KI= 30.033760961276 HA= 303.584773965818 XC= -23.845770661915 LO= -634.072702798605 NL= 17.369491585103 EW= 228.325347542998 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 1252) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03400 20.99 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02800 17.28 36 2 3 11 betar_dot_Psi 0.02400 14.81 10 3 4 8 m_XC_cal_potential 0.02300 14.20 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.26 2 5 6 10 modified_gram_schmidt 0.01300 8.02 2 6 7 22 m_CD_softpart 0.00700 4.32 1 7 8 12 energy_eigen_values 0.00600 3.70 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 10 25 m_CD_mix_pulay 0.00100 0.62 1 10 Total cputime of ( 1252 )-th iteration 0.16200 / 265.699 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1253 22 1 23 ---- TOTAL ENERGY FOR 1253 -TH ITER= -78.605100682439 edel = -0.127711D-05 : SOLVER = SUBMAT + RMM3 KI= 30.033922335347 HA= 303.598310328240 XC= -23.845840975121 LO= -634.086403076027 NL= 17.369563162124 EW= 228.325347542998 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1254 22 1 24 ---- TOTAL ENERGY FOR 1254 -TH ITER= -78.605101207595 edel = -0.525156D-06 : SOLVER = SUBMAT + RMM3 KI= 30.033837385989 HA= 303.609250642005 XC= -23.845804641530 LO= -634.097234298089 NL= 17.369502161032 EW= 228.325347542998 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1255 22 1 25 ---- TOTAL ENERGY FOR 1255 -TH ITER= -78.605101349183 edel = -0.141588D-06 : SOLVER = SUBMAT + RMM3 KI= 30.033685154374 HA= 303.602315652397 XC= -23.845740533084 LO= -634.090149720247 NL= 17.369440554378 EW= 228.325347542998 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1256 22 1 26 ---- TOTAL ENERGY FOR 1256 -TH ITER= -78.605101405655 edel = -0.564713D-07 : SOLVER = SUBMAT + RMM3 KI= 30.033681263745 HA= 303.609099928108 XC= -23.845736463450 LO= -634.096919519072 NL= 17.369425842017 EW= 228.325347542998 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1257 22 1 27 ---- TOTAL ENERGY FOR 1257 -TH ITER= -78.605101437203 edel = -0.315481D-07 : SOLVER = SUBMAT + RMM3 KI= 30.033688213430 HA= 303.609733497275 XC= -23.845738460804 LO= -634.097563885329 NL= 17.369431655227 EW= 228.325347542998 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1258 22 1 28 ---- TOTAL ENERGY FOR 1258 -TH ITER= -78.605101488235 edel = -0.510323D-07 : SOLVER = SUBMAT + RMM3 KI= 30.033672184280 HA= 303.607348633209 XC= -23.845731728692 LO= -634.095158815503 NL= 17.369420695472 EW= 228.325347542998 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1259 22 1 29 ---- TOTAL ENERGY FOR 1259 -TH ITER= -78.605101510482 edel = -0.222473D-07 : SOLVER = SUBMAT + RMM3 KI= 30.033656928338 HA= 303.605227554981 XC= -23.845725458899 LO= -634.093028169641 NL= 17.369420091740 EW= 228.325347542998 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1260 22 1 30 ---- TOTAL ENERGY FOR 1260 -TH ITER= -78.605101516073 edel = -0.559110D-08 : SOLVER = SUBMAT + RMM3 KI= 30.033657570390 HA= 303.605629307460 XC= -23.845725292567 LO= -634.093433132796 NL= 17.369422488442 EW= 228.325347542998 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1261 22 1 31 ---- TOTAL ENERGY FOR 1261 -TH ITER= -78.605101527579 edel = -0.115054D-07 : SOLVER = SUBMAT + RMM3 KI= 30.033660914980 HA= 303.605456264580 XC= -23.845726759937 LO= -634.093265317719 NL= 17.369425827518 EW= 228.325347542998 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1262 22 1 32 ---- TOTAL ENERGY FOR 1262 -TH ITER= -78.605101529534 edel = -0.195496D-08 : SOLVER = SUBMAT + RMM3 KI= 30.033654167686 HA= 303.604914354021 XC= -23.845724275551 LO= -634.092714812590 NL= 17.369421493902 EW= 228.325347542998 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1955D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.955835980555D-03 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 1262 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 4 10.468014 1.800370 9.121789 -0.000172 0.000000 0.000940 0.000956 !forc 2 14 3.622350 5.401109 37.582499 0.000172 0.000000 -0.000940 0.000956 !forc 3 12 5.684545 1.800370 36.073777 -0.000137 0.000000 -0.000722 0.000735 !forc 4 2 8.405819 5.401109 10.630510 0.000137 0.000000 0.000722 0.000735 !forc 5 1 4.288379 5.401109 12.059410 0.000392 0.000000 0.000513 0.000646 !forc 6 11 9.801985 1.800370 34.644877 -0.000392 0.000000 -0.000513 0.000646 !forc 7 13 10.279321 5.401109 37.388176 -0.000028 0.000000 -0.000605 0.000606 !forc 8 3 3.811044 1.800370 9.316111 0.000028 0.000000 0.000605 0.000606 !forc 9 5 0.070725 1.800370 6.859473 -0.000246 0.000000 0.000476 0.000536 !forc 10 15 -0.206937 5.401109 39.886388 0.000246 0.000000 -0.000476 0.000536 STRESS TENSOR KI 0.0041562605 -0.0000000000 0.0000101998 -0.0000000000 0.0041672126 -0.0000000000 0.0000101998 -0.0000000000 0.0042188112 STRESS TENSOR G1 -0.0004122268 0.0000000000 -0.0000044647 0.0000000000 -0.0004106256 0.0000000000 -0.0000044647 0.0000000000 -0.0004218117 STRESS TENSOR G2 0.0002921366 -0.0000000000 0.0000029575 -0.0000000000 0.0002920882 -0.0000000000 0.0000029575 -0.0000000000 0.0002978967 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014053357 0.0000000000 0.0000000000 0.0000000000 -0.0014053357 0.0000000000 0.0000000000 0.0000000000 -0.0014053357 STRESS TENSOR XC -0.0015254259 0.0000000000 -0.0000015071 0.0000000000 -0.0015238732 0.0000000000 -0.0000015071 0.0000000000 -0.0015292507 STRESS TENSOR LO -0.1280585679 -0.0000000000 0.0014240264 -0.0000000000 -0.1299364455 -0.0000000000 0.0014240264 -0.0000000000 0.1237255310 STRESS TENSOR HA 0.0619129182 0.0000000000 -0.0005302800 0.0000000000 0.0626988418 0.0000000000 -0.0005302800 0.0000000000 -0.0612180408 STRESS TENSOR NL 0.0050855989 0.0000000000 -0.0000508659 0.0000000000 0.0050885742 -0.0000000000 -0.0000508659 -0.0000000000 0.0050578128 STRESS TENSOR EW 0.0584308471 0.0000000000 -0.0008498238 0.0000000000 0.0595038947 0.0000000000 -0.0008498238 0.0000000000 -0.0702595338 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000016307 -0.0000000000 0.0000017494 -0.0000000000 -0.0000017955 0.0000000000 0.0000017494 0.0000000000 -0.0000046702 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000016307 -0.0000000000 0.0000017494 -0.0000000000 -0.0000017955 0.0000000000 0.0000017494 0.0000000000 -0.0000046702 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.28837895 5.40110874 12.05941042 0.3039070 0.7500000 0.2582484 !ion 2 8.40581880 5.40110874 10.63051018 0.5930356 0.7500000 0.2279381 !ion 3 3.81104370 1.80036958 9.31611086 0.2697924 0.2500000 0.1995327 !ion 4 10.46801426 1.80036958 9.12178862 0.7376816 0.2500000 0.1957918 !ion 5 0.07072500 1.80036958 6.85947333 0.0063763 0.2500000 0.1467454 !ion 6 6.98238501 1.80036958 6.18122420 0.4920689 0.2500000 0.1326680 !ion 7 0.00561462 5.40110874 4.20982958 0.0012569 0.7500000 0.0900589 !ion 8 7.12644218 5.40110874 3.60309749 0.5016669 0.7500000 0.0775246 !ion 9 3.36805845 5.40110874 1.28675472 0.2370097 0.7500000 0.0277374 !ion 10 10.86997004 5.40110874 1.26927029 0.7643273 0.7500000 0.0278323 !ion 11 9.80198530 1.80036958 34.64487687 0.6960930 0.2500000 0.7417516 !ion 12 5.68454544 1.80036958 36.07377711 0.4069644 0.2500000 0.7720619 !ion 13 10.27932055 5.40110874 37.38817643 0.7302076 0.7500000 0.8004673 !ion 14 3.62234999 5.40110874 37.58249867 0.2623184 0.7500000 0.8042082 !ion 15 -0.20693747 5.40110874 39.88638750 -0.0063763 0.7500000 0.8532546 !ion 16 7.10797923 5.40110874 40.52306309 0.5079311 0.7500000 0.8673320 !ion 17 -0.14182709 1.80036958 42.53603125 -0.0012569 0.2500000 0.9099411 !ion 18 6.96392207 1.80036958 43.10118980 0.4983331 0.2500000 0.9224754 !ion 19 10.72230580 1.80036958 45.41753257 0.7629903 0.2500000 0.9722626 !ion 20 3.22039420 1.80036958 45.43501700 0.2356727 0.2500000 0.9721677 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05344387 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.002166 0.012404 0.019473 0.067118 0.078498 0.094649 ik = 2 0.025889 0.038283 0.045010 0.094724 0.096085 0.125865 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.03200 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 36 3 4 11 betar_dot_Psi 0.02600 10 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01500 2 6 7 10 modified_gram_schmidt 0.01300 2 7 8 22 m_CD_softpart 0.00800 1 8 9 12 energy_eigen_values 0.00500 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 30 m_CD_wd_chgq 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303907 0.750000 0.258248 4.2884 5.4011 12.0594 1 1 1 !** 2 0.593036 0.750000 0.227938 8.4058 5.4011 10.6305 1 1 1 !** 3 0.269792 0.250000 0.199533 3.8110 1.8004 9.3161 1 1 1 !** 4 0.737682 0.250000 0.195792 10.4680 1.8004 9.1218 1 1 1 !** 5 0.006376 0.250000 0.146745 0.0707 1.8004 6.8595 1 1 1 !** 6 0.492069 0.250000 0.132668 6.9824 1.8004 6.1812 1 1 1 !** 7 0.001257 0.750000 0.090059 0.0056 5.4011 4.2098 1 1 1 !** 8 0.501667 0.750000 0.077525 7.1264 5.4011 3.6031 1 1 1 !** 9 0.237010 0.750000 0.027737 3.3681 5.4011 1.2868 1 1 1 !** 10 0.764327 0.750000 0.027832 10.8700 5.4011 1.2693 1 1 1 !** 11 0.696093 0.250000 0.741752 9.8020 1.8004 34.6449 1 1 1 !** 12 0.406964 0.250000 0.772062 5.6845 1.8004 36.0738 1 1 1 !** 13 0.730208 0.750000 0.800467 10.2793 5.4011 37.3882 1 1 1 !** 14 0.262318 0.750000 0.804208 3.6223 5.4011 37.5825 1 1 1 !** 15 -0.006376 0.750000 0.853255 -0.2069 5.4011 39.8864 1 1 1 !** 16 0.507931 0.750000 0.867332 7.1080 5.4011 40.5231 1 1 1 !** 17 -0.001257 0.250000 0.909941 -0.1418 1.8004 42.5360 1 1 1 !** 18 0.498333 0.250000 0.922475 6.9639 1.8004 43.1012 1 1 1 !** 19 0.762990 0.250000 0.972263 10.7223 1.8004 45.4175 1 1 1 !** 20 0.235673 0.250000 0.972168 3.2204 1.8004 45.4350 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2265767227 0.0000000000 -0.0415735401 b_vector 0.0000000000 7.2014783142 -0.0000000000 c_vector -0.1362124745 0.0000000000 46.7458608275 -- stress tensor obtained from iteration_unit_cell 22 -- 0.0000016307 -0.0000000000 0.0000017494 -0.0000000000 -0.0000017955 0.0000000000 0.0000017494 0.0000000000 -0.0000046702 -- current cps and pos -- 4.2883789479 5.4011087356 12.0594104203 0.3039069545 0.7500000000 0.2582484244 8.4058188048 5.4011087356 10.6305101768 0.5930356254 0.7500000000 0.2279381442 3.8110436975 1.8003695785 9.3161108595 0.2697924183 0.2500000000 0.1995326842 10.4680142582 1.8003695785 9.1217886215 0.7376815765 0.2500000000 0.1957918090 0.0707249999 1.8003695785 6.8594733258 0.0063763441 0.2500000000 0.1467453651 6.9823850138 1.8003695785 6.1812242018 0.4920689067 0.2500000000 0.1326680296 0.0056146170 5.4011087356 4.2098295796 0.0012569268 0.7500000000 0.0900589220 7.1264421806 5.4011087356 3.6030974901 0.5016668546 0.7500000000 0.0775245871 3.3680584522 5.4011087356 1.2867547199 0.2370096964 0.7500000000 0.0277373874 10.8699700448 5.4011087356 1.2692702912 0.7643273127 0.7500000000 0.0278323270 9.8019853003 1.8003695785 34.6448768671 0.6960930455 0.2500000000 0.7417515756 5.6845454434 1.8003695785 36.0737771106 0.4069643746 0.2500000000 0.7720618558 10.2793205507 5.4011087356 37.3881764279 0.7302075817 0.7500000000 0.8004673158 3.6223499900 5.4011087356 37.5824986658 0.2623184235 0.7500000000 0.8042081910 -0.2069374744 5.4011087356 39.8863875017 -0.0063763441 0.7500000000 0.8532546349 7.1079792344 5.4011087356 40.5230630855 0.5079310933 0.7500000000 0.8673319704 -0.1418270915 1.8003695785 42.5360312479 -0.0012569268 0.2500000000 0.9099410780 6.9639220677 1.8003695785 43.1011897972 0.4983331454 0.2500000000 0.9224754129 10.7223057960 1.8003695785 45.4175325674 0.7629903036 0.2500000000 0.9722626126 3.2203942034 1.8003695785 45.4350169961 0.2356726873 0.2500000000 0.9721676730 -- max. stress : 0.0000046702 -- -- force acting on the unit cell -- a_vector 0.0000231272 -0.0000000000 0.0000250818 b_vector -0.0000000000 -0.0000129300 0.0000000000 c_vector 0.0000815539 -0.0000000000 -0.0002185518 !** WARNING dx dot dg is negative for history 3 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0004307112 0.0000000000 -0.0013177571 b_vector -0.0000000000 0.0025773547 -0.0000000000 c_vector -0.0043930037 -0.0000000000 -0.0178184449 max: 0.0178184449 -- new lattice -- a_vector 14.2270074339 0.0000000000 -0.0428912973 b_vector 0.0000000000 7.2040556688 -0.0000000000 c_vector -0.1406054782 0.0000000000 46.7280423826 -- new cps and pos -- 4.2873753578 5.4030417516 12.0544083594 0.3039069545 0.7500000000 0.2582484244 8.4050728988 5.4030417516 10.6256671966 0.5930356254 0.7500000000 0.2279381442 3.8102833523 1.8010139172 9.3121999764 0.2697924183 0.2500000000 0.1995326842 10.4674718718 1.8010139172 9.1173278308 0.7376815765 0.2500000000 0.1957918090 0.0700830933 1.8010139172 6.8568501491 0.0063763441 0.2500000000 0.1467453651 6.9820141423 1.8010139172 6.1782118365 0.4920689067 0.2500000000 0.1326680296 0.0052195292 5.4030417516 4.2082232133 0.0012569268 0.7500000000 0.0900589220 7.1263176883 5.4030417516 3.6010550475 0.5016668546 0.7500000000 0.0775245871 3.3680386845 5.4030417516 1.2859481616 0.2370096964 0.7500000000 0.0277373874 10.8701769816 5.4030417516 1.2677671647 0.7643273127 0.7500000000 0.0278323270 9.7990265980 1.8010139172 34.6307427259 0.6960930455 0.2500000000 0.7417515756 5.6813290569 1.8010139172 36.0594838887 0.4069643746 0.2500000000 0.7720618558 10.2761186034 5.4030417516 37.3729511088 0.7302075817 0.7500000000 0.8004673158 3.6189300839 5.4030417516 37.5678232545 0.2623184235 0.7500000000 0.8042081910 -0.2106885715 5.4030417516 39.8711922334 -0.0063763441 0.7500000000 0.8532546349 7.1043878135 5.4030417516 40.5069392487 0.5079310933 0.7500000000 0.8673319704 -0.1458250074 1.8010139172 42.5198191692 -0.0012569268 0.2500000000 0.9099410780 6.9600842674 1.8010139172 43.0840960378 0.4983331454 0.2500000000 0.9224754129 10.7183632712 1.8010139172 45.3992029237 0.7629903036 0.2500000000 0.9722626126 3.2162249741 1.8010139172 45.4173839206 0.2356726873 0.2500000000 0.9721676730 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4416 -0.0000 0.0004 14.2270 0.0000 -0.1406 0.0000 0.8722 0.0000 0.0000 7.2041 0.0000 0.0013 -0.0000 0.1345 -0.0429 -0.0000 46.7280 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.22707 a2= 7.20406 a3= 46.72825 a.u. a = 90.00000 b = 90.34514 g = 90.00000 deg. axis angle 18.72160 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4416 -0.0000 0.0004 14.2270 0.0000 -0.1406 0.0000 0.8722 0.0000 0.0000 7.2041 0.0000 0.0013 -0.0000 0.1345 -0.0429 -0.0000 46.7280 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.287375358 5.403041752 12.054408359 0.000000000 2 8.405072899 5.403041752 10.625667197 0.000000000 3 3.810283352 1.801013917 9.312199976 0.000000000 4 10.467471872 1.801013917 9.117327831 0.000000000 5 0.070083093 1.801013917 6.856850149 0.000000000 6 6.982014142 1.801013917 6.178211837 0.000000000 7 0.005219529 5.403041752 4.208223213 0.000000000 8 7.126317688 5.403041752 3.601055047 0.000000000 9 3.368038685 5.403041752 1.285948162 0.000000000 10 10.870176982 5.403041752 1.267767165 0.000000000 11 9.799026598 1.801013917 34.630742726 0.000000000 12 5.681329057 1.801013917 36.059483889 0.000000000 13 10.276118603 5.403041752 37.372951109 0.000000000 14 3.618930084 5.403041752 37.567823255 0.000000000 15 -0.210688572 5.403041752 39.871192233 0.000000000 16 7.104387813 5.403041752 40.506939249 0.000000000 17 -0.145825007 1.801013917 42.519819169 0.000000000 18 6.960084267 1.801013917 43.084096038 0.000000000 19 10.718363271 1.801013917 45.399202924 0.000000000 20 3.216224974 1.801013917 45.417383921 0.000000000 === Symmetrized internal coordinates === 1 0.303906955 0.750000000 0.258248424 2 0.593035625 0.750000000 0.227938144 3 0.269792418 0.250000000 0.199532684 4 0.737681577 0.250000000 0.195791809 5 0.006376344 0.250000000 0.146745365 6 0.492068907 0.250000000 0.132668030 7 0.001256927 0.750000000 0.090058922 8 0.501666855 0.750000000 0.077524587 9 0.237009696 0.750000000 0.027737387 10 0.764327313 0.750000000 0.027832327 11 0.696093045 0.250000000 0.741751576 12 0.406964375 0.250000000 0.772061856 13 0.730207582 0.750000000 0.800467316 14 0.262318423 0.750000000 0.804208191 15 -0.006376344 0.750000000 0.853254635 16 0.507931093 0.750000000 0.867331970 17 -0.001256927 0.250000000 0.909941078 18 0.498333145 0.250000000 0.922475413 19 0.762990304 0.250000000 0.972262613 20 0.235672687 0.250000000 0.972167673 === Lattice parameters === a ,b ,c = 14.22707209 7.20405567 46.72825392 Bohr alpha,beta,gamma = 90.00000000 90.34513711 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 3.6020 0.0000 1.0000 0.0000 0.5000 -0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 3.6020 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 60 KNXP,KNYP,KNZP = 19 10 60 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 60 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5199 41375 41375 !pwBS kgp_reduced = 41375 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 41375 !kgp = 41375 !kgp_reduced = 41375 !|| ista_kngp, iend_kngp = 1, 2069, mp_kngp = 2069, kngp = 41375 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 633 n_rGpv = 19 10 60 mmdim = 38 20 120 !pwBS: g_list size = 38 20 120 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 52264256 55460544 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 55460672 65937088 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3271 0.0669 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1090 0.0669 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5199 5199 6481 !# JJT(=sum(iba)) = 10351 MEAN GRV = 3.99982119 !# pwbs kg_gamma = 0 ! iba( 1) = 5152, nbase( 5152, 1) = 6481 ! iba( 2) = 5199, nbase( 5199, 2) = 5879 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2069, mp_kgpm = 2069, kgpm = 41375 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5152 <> !|| ik = 2 iba( 2) = 5199 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.001993634370 !PP TOTAL ENERGY CORRECTION FROM PS = -0.1993634370D-02 alf = 2.166667 aamin = 13.000000 ! kg = 41375 newldg = 13763 Ewald sum = 0.228085925607D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 16 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.88600 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 13 m_ES_WF_in_Rspace(1) 0.03300 42 3 4 11 betar_dot_Psi 0.03300 12 4 5 15 m_ES_Vnonlocal_W 0.03200 8 5 6 2 m_PP_vanderbilt_type 0.01700 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 16 evolve_WFs_in_subspace 0.01500 2 8 9 10 modified_gram_schmidt 0.01500 4 9 10 4 m_PP_local_part 0.01100 1 10 11 12 energy_eigen_values 0.01000 4 11 12 22 m_CD_softpart 0.00800 1 12 13 6 m_IS_structure_factor 0.00100 1 13 14 25 m_CD_mix_pulay 0.00100 1 14 15 14 m_ES_sort_eigen_values 0.00100 1 15 16 30 m_CD_wd_chgq 0.00100 1 16 <> ---- iteration(total, unitcell, ionic, elelctronic) = 1263 23 1 1 ---- TOTAL ENERGY FOR 1263 -TH ITER= -46.999696674374 edel = 0.316054D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.677694659329 HA= 226.976769025873 XC= -21.811619476950 LO= -549.163157406757 NL= 17.234690917614 EW= 228.085925606517 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 779, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 1263) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.22 6 1 2 17 decide_correction_vector 0.05600 21.46 6 2 3 15 m_ES_Vnonlocal_W 0.04300 16.48 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04100 15.71 54 4 5 20 prepare_Hloc_phi 0.03900 14.94 6 5 6 11 betar_dot_Psi 0.03200 12.26 10 6 7 8 m_XC_cal_potential 0.02300 8.81 2 7 8 16 evolve_WFs_in_subspace 0.01200 4.60 2 8 9 22 m_CD_softpart 0.00800 3.07 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.68 6 10 Total cputime of ( 1263 )-th iteration 0.26100 / 268.690 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1264 23 1 2 ---- TOTAL ENERGY FOR 1264 -TH ITER= -75.759254222482 edel = -0.287596D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.888640661860 HA= 325.044075328669 XC= -24.260451052385 LO= -658.201055222455 NL= 20.683610455313 EW= 228.085925606517 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 34, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1265 23 1 3 ---- TOTAL ENERGY FOR 1265 -TH ITER= -77.692961488628 edel = -0.193371D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.695629250783 HA= 321.560106095121 XC= -24.388017934985 LO= -654.330429621538 NL= 19.683825115473 EW= 228.085925606517 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 1265) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06600 24.26 6 1 2 17 decide_correction_vector 0.06000 22.06 6 2 3 15 m_ES_Vnonlocal_W 0.04400 16.18 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04100 15.07 54 4 5 20 prepare_Hloc_phi 0.03800 13.97 6 5 6 11 betar_dot_Psi 0.03200 11.76 10 6 7 8 m_XC_cal_potential 0.02400 8.82 2 7 8 16 evolve_WFs_in_subspace 0.01200 4.41 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.04 6 9 10 22 m_CD_softpart 0.00700 2.57 1 10 Total cputime of ( 1265 )-th iteration 0.27200 / 269.223 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1266 23 1 4 ---- TOTAL ENERGY FOR 1266 -TH ITER= -78.180489491662 edel = -0.487528D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.214110281027 HA= 318.023755935418 XC= -24.275955782885 LO= -650.159156173099 NL= 18.930830641360 EW= 228.085925606517 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 1266) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.14 6 1 2 17 decide_correction_vector 0.05400 20.61 6 2 3 15 m_ES_Vnonlocal_W 0.04500 17.18 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04100 15.65 54 4 5 20 prepare_Hloc_phi 0.04000 15.27 6 5 6 11 betar_dot_Psi 0.03000 11.45 10 6 7 8 m_XC_cal_potential 0.02300 8.78 2 7 8 16 evolve_WFs_in_subspace 0.01200 4.58 2 8 9 22 m_CD_softpart 0.00800 3.05 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.29 6 10 Total cputime of ( 1266 )-th iteration 0.26200 / 269.485 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1267 23 1 5 ---- TOTAL ENERGY FOR 1267 -TH ITER= -78.442757821047 edel = -0.262268D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.320675388062 HA= 313.621770914125 XC= -23.957729277744 LO= -644.164050420849 NL= 17.650649968842 EW= 228.085925606517 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1268 23 1 6 ---- TOTAL ENERGY FOR 1268 -TH ITER= -78.469269545862 edel = -0.265117D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.316427464762 HA= 313.013117588180 XC= -23.953758495253 LO= -643.533857819158 NL= 17.602876109090 EW= 228.085925606517 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1269 23 1 7 ---- TOTAL ENERGY FOR 1269 -TH ITER= -78.513961423244 edel = -0.446919D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.298528262661 HA= 311.348075794034 XC= -23.947451158642 LO= -641.786562132158 NL= 17.487522204344 EW= 228.085925606517 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1270 23 1 8 ---- TOTAL ENERGY FOR 1270 -TH ITER= -78.533340240424 edel = -0.193788D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.246923619873 HA= 310.484551797103 XC= -23.928534605085 LO= -640.860962769400 NL= 17.438756110568 EW= 228.085925606517 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 385, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 1270) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06800 24.73 6 1 2 17 decide_correction_vector 0.06100 22.18 6 2 3 15 m_ES_Vnonlocal_W 0.04400 16.00 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04300 15.64 54 4 5 20 prepare_Hloc_phi 0.03800 13.82 6 5 6 11 betar_dot_Psi 0.03100 11.27 10 6 7 8 m_XC_cal_potential 0.02400 8.73 2 7 8 16 evolve_WFs_in_subspace 0.01200 4.36 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.00 6 9 10 22 m_CD_softpart 0.00700 2.55 1 10 Total cputime of ( 1270 )-th iteration 0.27500 / 270.544 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1271 23 1 9 ---- TOTAL ENERGY FOR 1271 -TH ITER= -78.581098459965 edel = -0.477582D-01 : SOLVER = SUBMAT + RMM3 KI= 30.164712820972 HA= 307.337895113771 XC= -23.896974194637 LO= -637.696385511209 NL= 17.423727704620 EW= 228.085925606517 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1183, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 1271) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04200 25.61 8 1 2 11 betar_dot_Psi 0.03000 18.29 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 16.46 36 3 4 8 m_XC_cal_potential 0.02300 14.02 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.54 2 5 6 22 m_CD_softpart 0.00700 4.27 1 6 7 12 energy_eigen_values 0.00600 3.66 2 7 8 10 modified_gram_schmidt 0.00400 2.44 2 8 9 23 m_CD_hardpart 0.00100 0.61 1 9 10 25 m_CD_mix_pulay 0.00100 0.61 1 10 Total cputime of ( 1271 )-th iteration 0.16400 / 270.708 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1272 23 1 10 ---- TOTAL ENERGY FOR 1272 -TH ITER= -78.592589516265 edel = -0.114911D-01 : SOLVER = SUBMAT + RMM3 KI= 30.119964998485 HA= 305.918354489181 XC= -23.880646952783 LO= -636.242320042613 NL= 17.406132384947 EW= 228.085925606517 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 162, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1273 23 1 11 ---- TOTAL ENERGY FOR 1273 -TH ITER= -78.591338226566 edel = 0.125129D-02 : SOLVER = SUBMAT + RMM3 KI= 30.128913235550 HA= 306.450515681776 XC= -23.883375932207 LO= -636.783889660083 NL= 17.410572841881 EW= 228.085925606517 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2328, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1274 23 1 12 ---- TOTAL ENERGY FOR 1274 -TH ITER= -78.593499421429 edel = -0.216119D-02 : SOLVER = SUBMAT + RMM3 KI= 30.125177155379 HA= 305.982694745371 XC= -23.881241756462 LO= -636.316614359812 NL= 17.410559187577 EW= 228.085925606517 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3785, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1275 23 1 13 ---- TOTAL ENERGY FOR 1275 -TH ITER= -78.601600837522 edel = -0.810142D-02 : SOLVER = SUBMAT + RMM3 KI= 30.094768080788 HA= 304.732106124261 XC= -23.869121748341 LO= -635.046700586723 NL= 17.401421685975 EW= 228.085925606517 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4581, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1276 23 1 14 ---- TOTAL ENERGY FOR 1276 -TH ITER= -78.604297691762 edel = -0.269685D-02 : SOLVER = SUBMAT + RMM3 KI= 30.066210020653 HA= 303.800877641666 XC= -23.857314925138 LO= -634.085407792501 NL= 17.385411757041 EW= 228.085925606517 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3747, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1277 23 1 15 ---- TOTAL ENERGY FOR 1277 -TH ITER= -78.604616329312 edel = -0.318638D-03 : SOLVER = SUBMAT + RMM3 KI= 30.035643489364 HA= 303.187572927960 XC= -23.845757286962 LO= -633.434930085964 NL= 17.366929019773 EW= 228.085925606517 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3246, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1278 23 1 16 ---- TOTAL ENERGY FOR 1278 -TH ITER= -78.604781681707 edel = -0.165352D-03 : SOLVER = SUBMAT + RMM3 KI= 30.032686332638 HA= 303.247205317772 XC= -23.845161046280 LO= -633.493742091892 NL= 17.368304199537 EW= 228.085925606517 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 160, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1279 23 1 17 ---- TOTAL ENERGY FOR 1279 -TH ITER= -78.604956665106 edel = -0.174983D-03 : SOLVER = SUBMAT + RMM3 KI= 30.039374564962 HA= 303.632906390289 XC= -23.848191448457 LO= -633.885513251750 NL= 17.370541473333 EW= 228.085925606517 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1280 23 1 18 ---- TOTAL ENERGY FOR 1280 -TH ITER= -78.604939212631 edel = 0.174525D-04 : SOLVER = SUBMAT + RMM3 KI= 30.039329608875 HA= 303.665801292520 XC= -23.848160509830 LO= -633.918585127033 NL= 17.370749916320 EW= 228.085925606517 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1281 23 1 19 ---- TOTAL ENERGY FOR 1281 -TH ITER= -78.605102042583 edel = -0.162830D-03 : SOLVER = SUBMAT + RMM3 KI= 30.035395296859 HA= 303.464684230857 XC= -23.846385117906 LO= -633.714977065398 NL= 17.370255006489 EW= 228.085925606517 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1282 23 1 20 ---- TOTAL ENERGY FOR 1282 -TH ITER= -78.605119109878 edel = -0.170673D-04 : SOLVER = SUBMAT + RMM3 KI= 30.033660066225 HA= 303.392089703058 XC= -23.845705621446 LO= -633.640230857732 NL= 17.369141993499 EW= 228.085925606517 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1283 23 1 21 ---- TOTAL ENERGY FOR 1283 -TH ITER= -78.605119872192 edel = -0.762314D-06 : SOLVER = SUBMAT + RMM3 KI= 30.032503005505 HA= 303.335459270227 XC= -23.845219875423 LO= -633.582444658724 NL= 17.368656779705 EW= 228.085925606517 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1284 23 1 22 ---- TOTAL ENERGY FOR 1284 -TH ITER= -78.605120938741 edel = -0.106655D-05 : SOLVER = SUBMAT + RMM3 KI= 30.032572124492 HA= 303.332891965438 XC= -23.845243468393 LO= -633.580026636822 NL= 17.368759470027 EW= 228.085925606517 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1285 23 1 23 ---- TOTAL ENERGY FOR 1285 -TH ITER= -78.605122680897 edel = -0.174216D-05 : SOLVER = SUBMAT + RMM3 KI= 30.032775903405 HA= 303.343438568625 XC= -23.845320292581 LO= -633.590772346943 NL= 17.368829880081 EW= 228.085925606517 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1286 23 1 24 ---- TOTAL ENERGY FOR 1286 -TH ITER= -78.605123333946 edel = -0.653049D-06 : SOLVER = SUBMAT + RMM3 KI= 30.032972854316 HA= 303.349759637677 XC= -23.845397525576 LO= -633.597359294431 NL= 17.368975387550 EW= 228.085925606517 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1287 23 1 25 ---- TOTAL ENERGY FOR 1287 -TH ITER= -78.605123807007 edel = -0.473061D-06 : SOLVER = SUBMAT + RMM3 KI= 30.033112989430 HA= 303.358649364609 XC= -23.845450480634 LO= -633.606406346753 NL= 17.369045059823 EW= 228.085925606517 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1288 23 1 26 ---- TOTAL ENERGY FOR 1288 -TH ITER= -78.605123957256 edel = -0.150248D-06 : SOLVER = SUBMAT + RMM3 KI= 30.033224590695 HA= 303.368407175228 XC= -23.845493606435 LO= -633.616262037977 NL= 17.369074314715 EW= 228.085925606517 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1289 23 1 27 ---- TOTAL ENERGY FOR 1289 -TH ITER= -78.605123984250 edel = -0.269940D-07 : SOLVER = SUBMAT + RMM3 KI= 30.033206468860 HA= 303.368931636151 XC= -23.845485156079 LO= -633.616755975644 NL= 17.369053435946 EW= 228.085925606517 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1290 23 1 28 ---- TOTAL ENERGY FOR 1290 -TH ITER= -78.605124013229 edel = -0.289791D-07 : SOLVER = SUBMAT + RMM3 KI= 30.033210079626 HA= 303.368596462032 XC= -23.845485832497 LO= -633.616424710854 NL= 17.369054381946 EW= 228.085925606517 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1291 23 1 29 ---- TOTAL ENERGY FOR 1291 -TH ITER= -78.605124041393 edel = -0.281645D-07 : SOLVER = SUBMAT + RMM3 KI= 30.033152858705 HA= 303.365691075096 XC= -23.845462762911 LO= -633.613454666568 NL= 17.369023847767 EW= 228.085925606517 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1292 23 1 30 ---- TOTAL ENERGY FOR 1292 -TH ITER= -78.605124049412 edel = -0.801890D-08 : SOLVER = SUBMAT + RMM3 KI= 30.033126776483 HA= 303.365245565847 XC= -23.845452638290 LO= -633.612982943116 NL= 17.369013583146 EW= 228.085925606517 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1293 23 1 31 ---- TOTAL ENERGY FOR 1293 -TH ITER= -78.605124054684 edel = -0.527211D-08 : SOLVER = SUBMAT + RMM3 KI= 30.033135836628 HA= 303.365407985166 XC= -23.845455855645 LO= -633.613160780356 NL= 17.369023153005 EW= 228.085925606517 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1294 23 1 32 ---- TOTAL ENERGY FOR 1294 -TH ITER= -78.605124056839 edel = -0.215469D-08 : SOLVER = SUBMAT + RMM3 KI= 30.033136856763 HA= 303.365180687171 XC= -23.845456123676 LO= -633.612934782804 NL= 17.369023699189 EW= 228.085925606517 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1295 23 1 33 ---- TOTAL ENERGY FOR 1295 -TH ITER= -78.605124058774 edel = -0.193513D-08 : SOLVER = SUBMAT + RMM3 KI= 30.033137910052 HA= 303.365265738445 XC= -23.845456277556 LO= -633.613019619849 NL= 17.369022583616 EW= 228.085925606517 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1935D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 1295 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 4 10.467472 1.801014 9.117328 -0.000189 0.000000 0.001044 0.001061 !forc 2 14 3.618930 5.403042 37.567823 0.000189 0.000000 -0.001044 0.001061 !forc 3 12 5.681329 1.801014 36.059484 -0.000179 0.000000 -0.000747 0.000769 !forc 4 2 8.405073 5.403042 10.625667 0.000179 0.000000 0.000747 0.000769 !forc 5 1 4.287375 5.403042 12.054408 0.000451 0.000000 0.000524 0.000691 !forc 6 11 9.799027 1.801014 34.630743 -0.000451 0.000000 -0.000524 0.000691 !forc 7 13 10.276119 5.403042 37.372951 -0.000034 0.000000 -0.000666 0.000667 !forc 8 3 3.810283 1.801014 9.312200 0.000034 0.000000 0.000666 0.000667 !forc 9 5 0.070083 1.801014 6.856850 -0.000281 0.000000 0.000440 0.000522 !forc 10 15 -0.210689 5.403042 39.871192 0.000281 0.000000 -0.000440 0.000522 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 41375 newldg = 13763 Ewald sum = 0.227912238806D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 1295) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 18.87 8 1 2 11 betar_dot_Psi 0.03800 17.92 12 2 3 8 m_XC_cal_potential 0.03600 16.98 3 3 4 13 m_ES_WF_in_Rspace(1) 0.03200 15.09 42 4 5 26 m_Force_term_drv_of_flmt 0.01600 7.55 1 5 6 16 evolve_WFs_in_subspace 0.01400 6.60 2 6 7 12 energy_eigen_values 0.01000 4.72 4 7 8 22 m_CD_softpart 0.00700 3.30 1 8 9 10 modified_gram_schmidt 0.00600 2.83 4 9 10 25 m_CD_mix_pulay 0.00200 0.94 1 10 Total cputime of ( 1295 )-th iteration 0.21200 / 274.675 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1296 23 2 1 ---- TOTAL ENERGY FOR 1296 -TH ITER= -78.605145706573 edel = -0.216478D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.031372917109 HA= 303.188716413573 XC= -23.844685935577 LO= -633.261219657003 NL= 17.368431749117 EW= 227.912238806207 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 1296) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.22 6 1 2 17 decide_correction_vector 0.05600 21.46 6 2 3 15 m_ES_Vnonlocal_W 0.04300 16.48 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04000 15.33 54 4 5 20 prepare_Hloc_phi 0.03900 14.94 6 5 6 11 betar_dot_Psi 0.03300 12.64 10 6 7 8 m_XC_cal_potential 0.02400 9.20 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.36 2 8 9 22 m_CD_softpart 0.00700 2.68 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.30 6 10 Total cputime of ( 1296 )-th iteration 0.26100 / 274.936 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1297 23 2 2 ---- TOTAL ENERGY FOR 1297 -TH ITER= -78.605145782136 edel = -0.755633D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.031257533355 HA= 303.181916972581 XC= -23.844649479763 LO= -633.254356679565 NL= 17.368447065049 EW= 227.912238806207 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1298 23 2 3 ---- TOTAL ENERGY FOR 1298 -TH ITER= -78.605145944497 edel = -0.162361D-06 : SOLVER = SUBMAT + RMM3 KI= 30.031280194648 HA= 303.184879617480 XC= -23.844663990595 LO= -633.257343017028 NL= 17.368462444792 EW= 227.912238806207 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 1298) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04200 25.93 8 1 2 11 betar_dot_Psi 0.03300 20.37 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 17.28 36 3 4 8 m_XC_cal_potential 0.02400 14.81 2 4 5 16 evolve_WFs_in_subspace 0.01200 7.41 2 5 6 22 m_CD_softpart 0.00700 4.32 1 6 7 12 energy_eigen_values 0.00500 3.09 2 7 8 10 modified_gram_schmidt 0.00300 1.85 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 1298 )-th iteration 0.16200 / 275.360 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1299 23 2 4 ---- TOTAL ENERGY FOR 1299 -TH ITER= -78.605146043513 edel = -0.990162D-07 : SOLVER = SUBMAT + RMM3 KI= 30.031291673854 HA= 303.187661901465 XC= -23.844668225398 LO= -633.260137131770 NL= 17.368466932129 EW= 227.912238806207 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 1299) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04300 25.00 8 1 2 11 betar_dot_Psi 0.03200 18.60 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 16.86 36 3 4 8 m_XC_cal_potential 0.02400 13.95 2 4 5 10 modified_gram_schmidt 0.01300 7.56 2 5 6 16 evolve_WFs_in_subspace 0.01200 6.98 2 6 7 22 m_CD_softpart 0.00700 4.07 1 7 8 12 energy_eigen_values 0.00500 2.91 2 8 9 23 m_CD_hardpart 0.00100 0.58 1 9 Total cputime of ( 1299 )-th iteration 0.17200 / 275.532 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1300 23 2 5 ---- TOTAL ENERGY FOR 1300 -TH ITER= -78.605146106612 edel = -0.630992D-07 : SOLVER = SUBMAT + RMM3 KI= 30.031328218505 HA= 303.193040924953 XC= -23.844683912635 LO= -633.265558235541 NL= 17.368488091900 EW= 227.912238806207 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 1300) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.31 8 1 2 11 betar_dot_Psi 0.03300 20.37 10 2 3 13 m_ES_WF_in_Rspace(1) 0.03100 19.14 36 3 4 8 m_XC_cal_potential 0.02400 14.81 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.64 2 5 6 22 m_CD_softpart 0.00700 4.32 1 6 7 12 energy_eigen_values 0.00500 3.09 2 7 8 10 modified_gram_schmidt 0.00300 1.85 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 1300 )-th iteration 0.16200 / 275.694 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1301 23 2 6 ---- TOTAL ENERGY FOR 1301 -TH ITER= -78.605146109456 edel = -0.284405D-08 : SOLVER = SUBMAT + RMM3 KI= 30.031326334827 HA= 303.193215440343 XC= -23.844681924427 LO= -633.265736553267 NL= 17.368491786861 EW= 227.912238806207 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1302 23 2 7 ---- TOTAL ENERGY FOR 1302 -TH ITER= -78.605146109824 edel = -0.368317D-09 : SOLVER = SUBMAT + RMM3 KI= 30.031325769717 HA= 303.193307754059 XC= -23.844681380904 LO= -633.265831285298 NL= 17.368494226396 EW= 227.912238806207 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.3683D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.851071313872D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 1302 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 4 10.466811 1.801014 9.120982 -0.000088 0.000000 0.000847 0.000851 !forc 2 14 3.619591 5.403042 37.564169 0.000088 0.000000 -0.000847 0.000851 !forc 3 12 5.680703 1.801014 36.056868 -0.000162 0.000000 -0.000742 0.000760 !forc 4 2 8.405699 5.403042 10.628283 0.000162 0.000000 0.000742 0.000760 !forc 5 1 4.288953 5.403042 12.056242 0.000343 0.000000 0.000550 0.000648 !forc 6 11 9.797449 1.801014 34.628909 -0.000343 0.000000 -0.000550 0.000648 !forc 7 5 0.069099 1.801014 6.858391 -0.000222 0.000000 0.000546 0.000589 !forc 8 15 -0.209705 5.403042 39.869652 0.000222 0.000000 -0.000546 0.000589 !forc 9 3 3.810401 1.801014 9.314531 0.000006 0.000000 0.000543 0.000543 !forc 10 13 10.276001 5.403042 37.370620 -0.000006 0.000000 -0.000543 0.000543 STRESS TENSOR KI 0.0041563236 -0.0000000000 0.0000104032 -0.0000000000 0.0041660104 0.0000000000 0.0000104032 0.0000000000 0.0042188989 STRESS TENSOR G1 -0.0004122728 0.0000000000 -0.0000044640 0.0000000000 -0.0004106466 -0.0000000000 -0.0000044640 -0.0000000000 -0.0004218830 STRESS TENSOR G2 0.0002921592 -0.0000000000 0.0000029573 -0.0000000000 0.0002920931 0.0000000000 0.0000029573 0.0000000000 0.0002979371 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014052377 0.0000000000 -0.0000000000 0.0000000000 -0.0014052377 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014052377 STRESS TENSOR XC -0.0015253513 0.0000000000 -0.0000015067 0.0000000000 -0.0015237912 -0.0000000000 -0.0000015067 -0.0000000000 -0.0015291837 STRESS TENSOR LO -0.1278840080 0.0000000000 0.0014459075 0.0000000000 -0.1297635646 -0.0000000000 0.0014459075 -0.0000000000 0.1235513799 STRESS TENSOR HA 0.0618263638 -0.0000000000 -0.0005409283 -0.0000000000 0.0626122463 0.0000000000 -0.0005409283 0.0000000000 -0.0611309251 STRESS TENSOR NL 0.0050853590 -0.0000000000 -0.0000509535 -0.0000000000 0.0050884928 0.0000000000 -0.0000509535 0.0000000000 0.0050572708 STRESS TENSOR EW 0.0583427868 -0.0000000000 -0.0008611346 -0.0000000000 0.0594180357 0.0000000000 -0.0008611346 0.0000000000 -0.0701721729 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000014739 0.0000000000 0.0000017876 0.0000000000 -0.0000025707 0.0000000000 0.0000017876 0.0000000000 -0.0000047320 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000014739 0.0000000000 0.0000017876 0.0000000000 -0.0000025707 0.0000000000 0.0000017876 0.0000000000 -0.0000047320 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.28895313 5.40304175 12.05624244 0.3040182 0.7500000 0.2582878 !ion 2 8.40569940 5.40304175 10.62828315 0.5930802 0.7500000 0.2279942 !ion 3 3.81040105 1.80101392 9.31453112 0.2698012 0.2500000 0.1995826 !ion 4 10.46681076 1.80101392 9.12098237 0.7376359 0.2500000 0.1958700 !ion 5 0.06909909 1.80101392 6.85839081 0.0063075 0.2500000 0.1467783 !ion 6 6.98186062 1.80101392 6.17898221 0.4920583 0.2500000 0.1326845 !ion 7 0.00557017 5.40304175 4.20968569 0.0012819 0.7500000 0.0900902 !ion 8 7.12657829 5.40304175 3.60254297 0.5016855 0.7500000 0.0775564 !ion 9 3.36804502 5.40304175 1.28575884 0.2370101 0.7500000 0.0277333 !ion 10 10.86949454 5.40304175 1.26750901 0.7642793 0.7500000 0.0278268 !ion 11 9.79744883 1.80101392 34.62890864 0.6959818 0.2500000 0.7417122 !ion 12 5.68070256 1.80101392 36.05686794 0.4069198 0.2500000 0.7720058 !ion 13 10.27600090 5.40304175 37.37061997 0.7301988 0.7500000 0.8004174 !ion 14 3.61959120 5.40304175 37.56416872 0.2623641 0.7500000 0.8041300 !ion 15 -0.20970457 5.40304175 39.86965157 -0.0063075 0.7500000 0.8532217 !ion 16 7.10454133 5.40304175 40.50616887 0.5079417 0.7500000 0.8673155 !ion 17 -0.14617565 1.80101392 42.51835670 -0.0012819 0.2500000 0.9099098 !ion 18 6.95982367 1.80101392 43.08260812 0.4983145 0.2500000 0.9224436 !ion 19 10.71835693 1.80101392 45.39939225 0.7629899 0.2500000 0.9722667 !ion 20 3.21690741 1.80101392 45.41764208 0.2357207 0.2500000 0.9721732 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.04981321 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.002189 0.012441 0.019510 0.067148 0.078530 0.094663 ik = 2 0.025923 0.038320 0.045037 0.094679 0.096031 0.125803 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 10 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07700 3 1 2 15 m_ES_Vnonlocal_W 0.04400 8 2 3 11 betar_dot_Psi 0.03000 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02700 36 4 5 26 m_Force_term_drv_of_flmt 0.01700 1 5 6 16 evolve_WFs_in_subspace 0.01200 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00600 2 8 9 10 modified_gram_schmidt 0.00300 2 9 10 23 m_CD_hardpart 0.00100 1 10 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.304018 0.750000 0.258288 4.2890 5.4030 12.0562 1 1 1 !** 2 0.593080 0.750000 0.227994 8.4057 5.4030 10.6283 1 1 1 !** 3 0.269801 0.250000 0.199583 3.8104 1.8010 9.3145 1 1 1 !** 4 0.737636 0.250000 0.195870 10.4668 1.8010 9.1210 1 1 1 !** 5 0.006308 0.250000 0.146778 0.0691 1.8010 6.8584 1 1 1 !** 6 0.492058 0.250000 0.132685 6.9819 1.8010 6.1790 1 1 1 !** 7 0.001282 0.750000 0.090090 0.0056 5.4030 4.2097 1 1 1 !** 8 0.501685 0.750000 0.077556 7.1266 5.4030 3.6025 1 1 1 !** 9 0.237010 0.750000 0.027733 3.3680 5.4030 1.2858 1 1 1 !** 10 0.764279 0.750000 0.027827 10.8695 5.4030 1.2675 1 1 1 !** 11 0.695982 0.250000 0.741712 9.7974 1.8010 34.6289 1 1 1 !** 12 0.406920 0.250000 0.772006 5.6807 1.8010 36.0569 1 1 1 !** 13 0.730199 0.750000 0.800417 10.2760 5.4030 37.3706 1 1 1 !** 14 0.262364 0.750000 0.804130 3.6196 5.4030 37.5642 1 1 1 !** 15 -0.006308 0.750000 0.853222 -0.2097 5.4030 39.8697 1 1 1 !** 16 0.507942 0.750000 0.867315 7.1045 5.4030 40.5062 1 1 1 !** 17 -0.001282 0.250000 0.909910 -0.1462 1.8010 42.5184 1 1 1 !** 18 0.498315 0.250000 0.922444 6.9598 1.8010 43.0826 1 1 1 !** 19 0.762990 0.250000 0.972267 10.7184 1.8010 45.3994 1 1 1 !** 20 0.235721 0.250000 0.972173 3.2169 1.8010 45.4176 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2270074339 0.0000000000 -0.0428912973 b_vector 0.0000000000 7.2040556688 -0.0000000000 c_vector -0.1406054782 0.0000000000 46.7280423826 -- stress tensor obtained from iteration_unit_cell 23 -- 0.0000014739 0.0000000000 0.0000017876 0.0000000000 -0.0000025707 0.0000000000 0.0000017876 0.0000000000 -0.0000047320 -- current cps and pos -- 4.2889531269 5.4030417516 12.0562424431 0.3040182430 0.7500000000 0.2582877768 8.4056993970 5.4030417516 10.6282831477 0.5930802149 0.7500000000 0.2279941676 3.8104010549 1.8010139172 9.3145311190 0.2698011846 0.2500000000 0.1995825797 10.4668107571 1.8010139172 9.1209823688 0.7376358800 0.2500000000 0.1958699758 0.0690990939 1.8010139172 6.8583908145 0.0063075052 0.2500000000 0.1467782728 6.9818606234 1.8010139172 6.1789822109 0.4920582789 0.2500000000 0.1326845062 0.0055701735 5.4030417516 4.2096856866 0.0012818827 0.7500000000 0.0900902425 7.1265782889 5.4030417516 3.6025429659 0.5016854868 0.7500000000 0.0775564462 3.3680450244 5.4030417516 1.2857588392 0.2370101020 0.7500000000 0.0277333362 10.8694945441 5.4030417516 1.2675090088 0.7642792899 0.7500000000 0.0278267583 9.7974488288 1.8010139172 34.6289086421 0.6959817570 0.2500000000 0.7417122232 5.6807025588 1.8010139172 36.0568679376 0.4069197851 0.2500000000 0.7720058324 10.2760009008 5.4030417516 37.3706199663 0.7301988154 0.7500000000 0.8004174203 3.6195911986 5.4030417516 37.5641687165 0.2623641200 0.7500000000 0.8041300242 -0.2097045721 5.4030417516 39.8696515680 -0.0063075052 0.7500000000 0.8532217272 7.1045413323 5.4030417516 40.5061688744 0.5079417211 0.7500000000 0.8673154938 -0.1461756517 1.8010139172 42.5183566960 -0.0012818827 0.2500000000 0.9099097575 6.9598236669 1.8010139172 43.0826081194 0.4983145132 0.2500000000 0.9224435538 10.7183569314 1.8010139172 45.3993922461 0.7629898980 0.2500000000 0.9722666638 3.2169074116 1.8010139172 45.4176420765 0.2357207101 0.2500000000 0.9721732417 -- max. stress : 0.0000047320 -- -- force acting on the unit cell -- a_vector 0.0000208922 -0.0000000000 0.0000256350 b_vector -0.0000000000 -0.0000185194 0.0000000000 c_vector 0.0000833234 -0.0000000000 -0.0002213675 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0000751088 0.0000000000 -0.0013320792 b_vector -0.0000000000 0.0024392136 -0.0000000000 c_vector -0.0044380803 -0.0000000000 -0.0179786949 max: 0.0179786949 -- new lattice -- a_vector 14.2270825427 0.0000000000 -0.0442233764 b_vector -0.0000000000 7.2064948824 -0.0000000000 c_vector -0.1450435585 0.0000000000 46.7100636876 -- new cps and pos -- 4.2878296595 5.4048711618 12.0511937896 0.3040182430 0.7500000000 0.2582877768 8.4047320861 5.4048711618 10.6233940803 0.5930802149 0.7500000000 0.2279941676 3.8095355559 1.8016237206 9.3105834881 0.2698011846 0.2500000000 0.1995825797 10.4659968734 1.8016237206 9.1164782928 0.7376358800 0.2500000000 0.1958699758 0.0684481539 1.8016237206 6.8557435306 0.0063075052 0.2500000000 0.1467782728 6.9813087168 1.8016237206 6.1759412561 0.4920582789 0.2500000000 0.1326845062 0.0051704420 5.4048711618 4.2080642740 0.0012818827 0.7500000000 0.0900902425 7.1262717681 5.4048711618 3.6004803174 0.5016854868 0.7500000000 0.0775564462 3.3679397432 5.4048711618 1.2849445138 0.2370101020 0.7500000000 0.0277333362 10.8694284508 5.4048711618 1.2659906395 0.7642792899 0.7500000000 0.0278267583 9.7942093248 1.8016237206 34.6146465215 0.6959817570 0.2500000000 0.7417122232 5.6773068981 1.8016237206 36.0424462309 0.4069197851 0.2500000000 0.7720058324 10.2725034284 5.4048711618 37.3552568230 0.7301988154 0.7500000000 0.8004174203 3.6160421109 5.4048711618 37.5493620183 0.2623641200 0.7500000000 0.8041300242 -0.2134917124 5.4048711618 39.8543201570 -0.0063075052 0.7500000000 0.8532217272 7.1007302674 5.4048711618 40.4898990551 0.5079417211 0.7500000000 0.8673154938 -0.1502140005 1.8016237206 42.5019994136 -0.0012818827 0.2500000000 0.9099097575 6.9557672161 1.8016237206 43.0653599938 0.4983145132 0.2500000000 0.9224435538 10.7140992411 1.8016237206 45.3808957974 0.7629898980 0.2500000000 0.9722666638 3.2126105334 1.8016237206 45.3998496717 0.2357207101 0.2500000000 0.9721732417 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4416 -0.0000 0.0004 14.2271 -0.0000 -0.1450 0.0000 0.8719 0.0000 0.0000 7.2065 0.0000 0.0014 -0.0000 0.1345 -0.0442 -0.0000 46.7101 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.22715 a2= 7.20649 a3= 46.71029 a.u. a = 90.00000 b = 90.35601 g = 90.00000 deg. axis angle 18.72575 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4416 -0.0000 0.0004 14.2271 -0.0000 -0.1450 0.0000 0.8719 0.0000 0.0000 7.2065 0.0000 0.0014 -0.0000 0.1345 -0.0442 -0.0000 46.7101 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.287829659 5.404871162 12.051193790 0.000000000 2 8.404732086 5.404871162 10.623394080 0.000000000 3 3.809535556 1.801623721 9.310583488 0.000000000 4 10.465996873 1.801623721 9.116478293 0.000000000 5 0.068448154 1.801623721 6.855743531 0.000000000 6 6.981308717 1.801623721 6.175941256 0.000000000 7 0.005170442 5.404871162 4.208064274 0.000000000 8 7.126271768 5.404871162 3.600480317 0.000000000 9 3.367939743 5.404871162 1.284944514 0.000000000 10 10.869428451 5.404871162 1.265990639 0.000000000 11 9.794209325 1.801623721 34.614646522 0.000000000 12 5.677306898 1.801623721 36.042446231 0.000000000 13 10.272503428 5.404871162 37.355256823 0.000000000 14 3.616042111 5.404871162 37.549362018 0.000000000 15 -0.213491712 5.404871162 39.854320157 0.000000000 16 7.100730267 5.404871162 40.489899055 0.000000000 17 -0.150214001 1.801623721 42.501999414 0.000000000 18 6.955767216 1.801623721 43.065359994 0.000000000 19 10.714099241 1.801623721 45.380895797 0.000000000 20 3.212610533 1.801623721 45.399849672 0.000000000 === Symmetrized internal coordinates === 1 0.304018243 0.750000000 0.258287777 2 0.593080215 0.750000000 0.227994168 3 0.269801185 0.250000000 0.199582580 4 0.737635880 0.250000000 0.195869976 5 0.006307505 0.250000000 0.146778273 6 0.492058279 0.250000000 0.132684506 7 0.001281883 0.750000000 0.090090242 8 0.501685487 0.750000000 0.077556446 9 0.237010102 0.750000000 0.027733336 10 0.764279290 0.750000000 0.027826758 11 0.695981757 0.250000000 0.741712223 12 0.406919785 0.250000000 0.772005832 13 0.730198815 0.750000000 0.800417420 14 0.262364120 0.750000000 0.804130024 15 -0.006307505 0.750000000 0.853221727 16 0.507941721 0.750000000 0.867315494 17 -0.001281883 0.250000000 0.909909758 18 0.498314513 0.250000000 0.922443554 19 0.762989898 0.250000000 0.972266664 20 0.235720710 0.250000000 0.972173242 === Lattice parameters === a ,b ,c = 14.22715127 7.20649488 46.71028888 Bohr alpha,beta,gamma = 90.00000000 90.35601091 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 3.6032 0.0000 1.0000 0.0000 0.5000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 -0.0000 -0.0000 1.0000 -0.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 3.6032 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 60 KNXP,KNYP,KNZP = 19 10 60 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 60 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5193 41375 41375 !pwBS kgp_reduced = 41375 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 41375 !kgp = 41375 !kgp_reduced = 41375 !|| ista_kngp, iend_kngp = 1, 2069, mp_kngp = 2069, kngp = 41375 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 633 n_rGpv = 19 10 60 mmdim = 38 20 120 !pwBS: g_list size = 38 20 120 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 51431936 52256448 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 52207168 51317568 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3270 0.0669 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1090 0.0669 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5200 5200 6477 !# JJT(=sum(iba)) = 10351 MEAN GRV = 3.99966997 !# pwbs kg_gamma = 0 ! iba( 1) = 5151, nbase( 5151, 1) = 6477 ! iba( 2) = 5200, nbase( 5200, 2) = 5879 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2069, mp_kgpm = 2069, kgpm = 41375 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5151 <> !|| ik = 2 iba( 2) = 5200 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.001993717297 !PP TOTAL ENERGY CORRECTION FROM PS = -0.1993717297D-02 alf = 2.166667 aamin = 13.000000 ! kg = 41375 newldg = 13763 Ewald sum = 0.227684379096D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 13 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.87800 1 1 2 8 m_XC_cal_potential 0.08900 4 2 3 15 m_ES_Vnonlocal_W 0.04400 8 3 4 11 betar_dot_Psi 0.03600 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03300 42 5 6 2 m_PP_vanderbilt_type 0.01700 2 6 7 26 m_Force_term_drv_of_flmt 0.01700 1 7 8 16 evolve_WFs_in_subspace 0.01200 2 8 9 12 energy_eigen_values 0.01200 4 9 10 4 m_PP_local_part 0.01100 1 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00600 4 12 13 23 m_CD_hardpart 0.00100 1 13 <> ---- iteration(total, unitcell, ionic, elelctronic) = 1303 24 1 1 ---- TOTAL ENERGY FOR 1303 -TH ITER= -46.800549450737 edel = 0.318046D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.796810224560 HA= 225.913736094375 XC= -21.799244419457 LO= -547.850038531544 NL= 17.453808085151 EW= 227.684379096179 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1071, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 1303) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05900 22.61 6 1 2 17 decide_correction_vector 0.05400 20.69 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 16.48 54 3 4 15 m_ES_Vnonlocal_W 0.04300 16.48 8 4 5 20 prepare_Hloc_phi 0.03900 14.94 6 5 6 11 betar_dot_Psi 0.03000 11.49 10 6 7 8 m_XC_cal_potential 0.02400 9.20 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.36 2 8 9 22 m_CD_softpart 0.00800 3.07 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.68 6 10 Total cputime of ( 1303 )-th iteration 0.26100 / 277.372 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1304 24 1 2 ---- TOTAL ENERGY FOR 1304 -TH ITER= -76.066589488438 edel = -0.292660D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.666339523727 HA= 322.459903787288 XC= -24.240643017420 LO= -655.432850575946 NL= 20.796281697735 EW= 227.684379096179 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 135, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1305 24 1 3 ---- TOTAL ENERGY FOR 1305 -TH ITER= -77.723405829972 edel = -0.165682D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.651240874528 HA= 321.124620092869 XC= -24.375852990956 LO= -653.490023152325 NL= 19.682230249732 EW= 227.684379096179 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1306 24 1 4 ---- TOTAL ENERGY FOR 1306 -TH ITER= -78.175207350822 edel = -0.451802D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.205187398932 HA= 317.868460420927 XC= -24.272046692366 LO= -649.593825004546 NL= 18.932637430051 EW= 227.684379096179 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1307 24 1 5 ---- TOTAL ENERGY FOR 1307 -TH ITER= -78.435985621291 edel = -0.260778D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.314051914205 HA= 313.430222061858 XC= -23.955095081696 LO= -643.556425686486 NL= 17.646882074649 EW= 227.684379096179 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1308 24 1 6 ---- TOTAL ENERGY FOR 1308 -TH ITER= -78.462712253972 edel = -0.267266D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.316157703638 HA= 312.836394493383 XC= -23.953584035475 LO= -642.949428395853 NL= 17.603368884156 EW= 227.684379096179 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1309 24 1 7 ---- TOTAL ENERGY FOR 1309 -TH ITER= -78.516512703290 edel = -0.538004D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.297365979387 HA= 310.851122025607 XC= -23.946629997700 LO= -640.890065467082 NL= 17.487315660318 EW= 227.684379096179 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1310 24 1 8 ---- TOTAL ENERGY FOR 1310 -TH ITER= -78.535154567539 edel = -0.186419D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.247105838157 HA= 310.003389006061 XC= -23.928224099095 LO= -639.982009944864 NL= 17.440205536023 EW= 227.684379096179 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 239, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1311 24 1 9 ---- TOTAL ENERGY FOR 1311 -TH ITER= -78.581333870184 edel = -0.461793D-01 : SOLVER = SUBMAT + RMM3 KI= 30.163758604908 HA= 306.920623060061 XC= -23.896720423679 LO= -636.876484895296 NL= 17.423110687644 EW= 227.684379096179 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1099, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 1311) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 24.69 8 1 2 11 betar_dot_Psi 0.03300 20.37 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 17.28 36 3 4 8 m_XC_cal_potential 0.02300 14.20 2 4 5 16 evolve_WFs_in_subspace 0.01200 7.41 2 5 6 22 m_CD_softpart 0.00700 4.32 1 6 7 12 energy_eigen_values 0.00500 3.09 2 7 8 10 modified_gram_schmidt 0.00300 1.85 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 1311 )-th iteration 0.16200 / 279.365 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1312 24 1 10 ---- TOTAL ENERGY FOR 1312 -TH ITER= -78.593208741656 edel = -0.118749D-01 : SOLVER = SUBMAT + RMM3 KI= 30.114851922900 HA= 305.428502066623 XC= -23.878938650353 LO= -635.344600640683 NL= 17.402597463678 EW= 227.684379096179 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 383, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1313 24 1 11 ---- TOTAL ENERGY FOR 1313 -TH ITER= -78.592620277773 edel = 0.588464D-03 : SOLVER = SUBMAT + RMM3 KI= 30.121804768201 HA= 305.891704207135 XC= -23.880322289296 LO= -635.815807575840 NL= 17.405621515847 EW= 227.684379096179 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2514, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1314 24 1 12 ---- TOTAL ENERGY FOR 1314 -TH ITER= -78.595249389696 edel = -0.262911D-02 : SOLVER = SUBMAT + RMM3 KI= 30.117551212447 HA= 305.296821478178 XC= -23.878041358278 LO= -635.220559916995 NL= 17.404600098772 EW= 227.684379096179 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3751, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1315 24 1 13 ---- TOTAL ENERGY FOR 1315 -TH ITER= -78.602393045412 edel = -0.714366D-02 : SOLVER = SUBMAT + RMM3 KI= 30.092714359031 HA= 304.157474665758 XC= -23.868091318534 LO= -634.071052900415 NL= 17.402183052570 EW= 227.684379096179 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4437, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1316 24 1 14 ---- TOTAL ENERGY FOR 1316 -TH ITER= -78.604173716531 edel = -0.178067D-02 : SOLVER = SUBMAT + RMM3 KI= 30.071528001837 HA= 303.559974811903 XC= -23.859126432127 LO= -633.451213665631 NL= 17.390284471309 EW= 227.684379096179 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3595, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1317 24 1 15 ---- TOTAL ENERGY FOR 1317 -TH ITER= -78.604752122925 edel = -0.578406D-03 : SOLVER = SUBMAT + RMM3 KI= 30.035797830171 HA= 303.005202809489 XC= -23.845900245633 LO= -632.850721940963 NL= 17.366490327832 EW= 227.684379096179 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3237, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1318 24 1 16 ---- TOTAL ENERGY FOR 1318 -TH ITER= -78.604865207434 edel = -0.113085D-03 : SOLVER = SUBMAT + RMM3 KI= 30.031992249913 HA= 303.021606272036 XC= -23.844960153565 LO= -632.864715807448 NL= 17.366833135451 EW= 227.684379096179 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 20, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 1318) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 23.26 8 1 2 11 betar_dot_Psi 0.03200 18.60 10 2 3 8 m_XC_cal_potential 0.03200 18.60 2 3 4 13 m_ES_WF_in_Rspace(1) 0.02900 16.86 36 4 5 16 evolve_WFs_in_subspace 0.01400 8.14 2 5 6 22 m_CD_softpart 0.00700 4.07 1 6 7 12 energy_eigen_values 0.00500 2.91 2 7 8 10 modified_gram_schmidt 0.00400 2.33 2 8 9 25 m_CD_mix_pulay 0.00200 1.16 1 9 10 23 m_CD_hardpart 0.00100 0.58 1 10 Total cputime of ( 1318 )-th iteration 0.17200 / 280.512 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1319 24 1 17 ---- TOTAL ENERGY FOR 1319 -TH ITER= -78.605008606654 edel = -0.143399D-03 : SOLVER = SUBMAT + RMM3 KI= 30.037468284069 HA= 303.229081169679 XC= -23.847397017202 LO= -633.078866997316 NL= 17.370326857936 EW= 227.684379096179 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1320 24 1 18 ---- TOTAL ENERGY FOR 1320 -TH ITER= -78.605013651039 edel = -0.504438D-05 : SOLVER = SUBMAT + RMM3 KI= 30.036769714084 HA= 303.225407578629 XC= -23.847072388783 LO= -633.074563376864 NL= 17.370065725716 EW= 227.684379096179 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1321 24 1 19 ---- TOTAL ENERGY FOR 1321 -TH ITER= -78.605134919587 edel = -0.121269D-03 : SOLVER = SUBMAT + RMM3 KI= 30.033213859899 HA= 303.041957446675 XC= -23.845422538690 LO= -632.888905939379 NL= 17.369643155729 EW= 227.684379096179 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1322 24 1 20 ---- TOTAL ENERGY FOR 1322 -TH ITER= -78.605144833084 edel = -0.991350D-05 : SOLVER = SUBMAT + RMM3 KI= 30.031077689772 HA= 302.953998331569 XC= -23.844591104550 LO= -632.798204237002 NL= 17.368195390948 EW= 227.684379096179 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1323 24 1 21 ---- TOTAL ENERGY FOR 1323 -TH ITER= -78.605145951341 edel = -0.111826D-05 : SOLVER = SUBMAT + RMM3 KI= 30.030831286540 HA= 302.934618355035 XC= -23.844483648840 LO= -632.778550782227 NL= 17.368059741973 EW= 227.684379096179 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1324 24 1 22 ---- TOTAL ENERGY FOR 1324 -TH ITER= -78.605147072187 edel = -0.112085D-05 : SOLVER = SUBMAT + RMM3 KI= 30.030808901686 HA= 302.933264055983 XC= -23.844460855269 LO= -632.777207169001 NL= 17.368068898234 EW= 227.684379096179 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1325 24 1 23 ---- TOTAL ENERGY FOR 1325 -TH ITER= -78.605148688879 edel = -0.161669D-05 : SOLVER = SUBMAT + RMM3 KI= 30.031101486115 HA= 302.946097349330 XC= -23.844571904655 LO= -632.790368335345 NL= 17.368213619496 EW= 227.684379096179 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1326 24 1 24 ---- TOTAL ENERGY FOR 1326 -TH ITER= -78.605149408709 edel = -0.719830D-06 : SOLVER = SUBMAT + RMM3 KI= 30.031328292341 HA= 302.956347608716 XC= -23.844657736776 LO= -632.800873724458 NL= 17.368327055289 EW= 227.684379096179 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1327 24 1 25 ---- TOTAL ENERGY FOR 1327 -TH ITER= -78.605149696789 edel = -0.288080D-06 : SOLVER = SUBMAT + RMM3 KI= 30.031470661515 HA= 302.966625629762 XC= -23.844710962481 LO= -632.811312171782 NL= 17.368398050019 EW= 227.684379096179 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1328 24 1 26 ---- TOTAL ENERGY FOR 1328 -TH ITER= -78.605149737564 edel = -0.407742D-07 : SOLVER = SUBMAT + RMM3 KI= 30.031441354176 HA= 302.969569145183 XC= -23.844698761635 LO= -632.814211946126 NL= 17.368371374661 EW= 227.684379096179 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1329 24 1 27 ---- TOTAL ENERGY FOR 1329 -TH ITER= -78.605149767776 edel = -0.302123D-07 : SOLVER = SUBMAT + RMM3 KI= 30.031408164216 HA= 302.968990195803 XC= -23.844684162767 LO= -632.813600321996 NL= 17.368357260790 EW= 227.684379096179 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1330 24 1 28 ---- TOTAL ENERGY FOR 1330 -TH ITER= -78.605149797819 edel = -0.300428D-07 : SOLVER = SUBMAT + RMM3 KI= 30.031385552662 HA= 302.967368402311 XC= -23.844674672985 LO= -632.811951549320 NL= 17.368343373334 EW= 227.684379096179 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1331 24 1 29 ---- TOTAL ENERGY FOR 1331 -TH ITER= -78.605149809478 edel = -0.116595D-07 : SOLVER = SUBMAT + RMM3 KI= 30.031351657899 HA= 302.966021656553 XC= -23.844661663968 LO= -632.810570320658 NL= 17.368329764517 EW= 227.684379096179 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1332 24 1 30 ---- TOTAL ENERGY FOR 1332 -TH ITER= -78.605149815593 edel = -0.611439D-08 : SOLVER = SUBMAT + RMM3 KI= 30.031339946496 HA= 302.965242101737 XC= -23.844656928014 LO= -632.809782936580 NL= 17.368328904589 EW= 227.684379096179 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1333 24 1 31 ---- TOTAL ENERGY FOR 1333 -TH ITER= -78.605149817283 edel = -0.169000D-08 : SOLVER = SUBMAT + RMM3 KI= 30.031336166020 HA= 302.964904391116 XC= -23.844655476565 LO= -632.809440978272 NL= 17.368326984240 EW= 227.684379096179 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1690D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.954002141336D-03 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 1333 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 4 10.465997 1.801624 9.116478 -0.000108 0.000000 0.000948 0.000954 !forc 2 14 3.616042 5.404871 37.549362 0.000108 0.000000 -0.000948 0.000954 !forc 3 12 5.677307 1.801624 36.042446 -0.000210 0.000000 -0.000762 0.000790 !forc 4 2 8.404732 5.404871 10.623394 0.000210 0.000000 0.000762 0.000790 !forc 5 1 4.287830 5.404871 12.051194 0.000391 0.000000 0.000555 0.000679 !forc 6 11 9.794209 1.801624 34.614647 -0.000391 0.000000 -0.000555 0.000679 !forc 7 13 10.272503 5.404871 37.355257 -0.000014 0.000000 -0.000606 0.000606 !forc 8 3 3.809536 1.801624 9.310583 0.000014 0.000000 0.000606 0.000606 !forc 9 5 0.068448 1.801624 6.855744 -0.000258 0.000000 0.000507 0.000569 !forc 10 15 -0.213492 5.404871 39.854320 0.000258 0.000000 -0.000507 0.000569 STRESS TENSOR KI 0.0041564609 0.0000000000 0.0000106289 0.0000000000 0.0041654584 -0.0000000000 0.0000106289 -0.0000000000 0.0042198397 STRESS TENSOR G1 -0.0004122803 -0.0000000000 -0.0000044606 -0.0000000000 -0.0004106598 0.0000000000 -0.0000044606 0.0000000000 -0.0004219533 STRESS TENSOR G2 0.0002921599 0.0000000000 0.0000029542 0.0000000000 0.0002920993 -0.0000000000 0.0000029542 -0.0000000000 0.0002979818 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014052860 -0.0000000000 0.0000000000 -0.0000000000 -0.0014052860 0.0000000000 0.0000000000 0.0000000000 -0.0014052860 STRESS TENSOR XC -0.0015254065 -0.0000000000 -0.0000015064 -0.0000000000 -0.0015238465 0.0000000000 -0.0000015064 0.0000000000 -0.0015292576 STRESS TENSOR LO -0.1277978405 -0.0000000000 0.0014672171 -0.0000000000 -0.1296724622 -0.0000000000 0.0014672171 -0.0000000000 0.1234641806 STRESS TENSOR HA 0.0617820251 0.0000000000 -0.0005518228 0.0000000000 0.0625668036 0.0000000000 -0.0005518228 0.0000000000 -0.0610865606 STRESS TENSOR NL 0.0050858776 0.0000000000 -0.0000507613 0.0000000000 0.0050884425 -0.0000000000 -0.0000507613 -0.0000000000 0.0050573640 STRESS TENSOR EW 0.0583005531 0.0000000000 -0.0008716057 0.0000000000 0.0593720887 0.0000000000 -0.0008716057 0.0000000000 -0.0701295923 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000016696 -0.0000000000 0.0000021498 -0.0000000000 -0.0000035156 0.0000000000 0.0000021498 0.0000000000 -0.0000040262 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000016696 -0.0000000000 0.0000021498 -0.0000000000 -0.0000035156 0.0000000000 0.0000021498 0.0000000000 -0.0000040262 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.28782966 5.40487116 12.05119379 0.3040182 0.7500000 0.2582878 !ion 2 8.40473209 5.40487116 10.62339408 0.5930802 0.7500000 0.2279942 !ion 3 3.80953556 1.80162372 9.31058349 0.2698012 0.2500000 0.1995826 !ion 4 10.46599687 1.80162372 9.11647829 0.7376359 0.2500000 0.1958700 !ion 5 0.06844815 1.80162372 6.85574353 0.0063075 0.2500000 0.1467783 !ion 6 6.98130872 1.80162372 6.17594126 0.4920583 0.2500000 0.1326845 !ion 7 0.00517044 5.40487116 4.20806427 0.0012819 0.7500000 0.0900902 !ion 8 7.12627177 5.40487116 3.60048032 0.5016855 0.7500000 0.0775564 !ion 9 3.36793974 5.40487116 1.28494451 0.2370101 0.7500000 0.0277333 !ion 10 10.86942845 5.40487116 1.26599064 0.7642793 0.7500000 0.0278268 !ion 11 9.79420932 1.80162372 34.61464652 0.6959818 0.2500000 0.7417122 !ion 12 5.67730690 1.80162372 36.04244623 0.4069198 0.2500000 0.7720058 !ion 13 10.27250343 5.40487116 37.35525682 0.7301988 0.7500000 0.8004174 !ion 14 3.61604211 5.40487116 37.54936202 0.2623641 0.7500000 0.8041300 !ion 15 -0.21349171 5.40487116 39.85432016 -0.0063075 0.7500000 0.8532217 !ion 16 7.10073027 5.40487116 40.48989906 0.5079417 0.7500000 0.8673155 !ion 17 -0.15021400 1.80162372 42.50199941 -0.0012819 0.2500000 0.9099098 !ion 18 6.95576722 1.80162372 43.06535999 0.4983145 0.2500000 0.9224436 !ion 19 10.71409924 1.80162372 45.38089580 0.7629899 0.2500000 0.9722667 !ion 20 3.21261053 1.80162372 45.39984967 0.2357207 0.2500000 0.9721732 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05773271 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.002190 0.012475 0.019564 0.067182 0.078588 0.094708 ik = 2 0.025950 0.038370 0.045080 0.094669 0.095990 0.126744 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 13 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.04300 8 2 3 11 betar_dot_Psi 0.03000 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02700 36 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01200 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00600 2 8 9 10 modified_gram_schmidt 0.00400 2 9 10 25 m_CD_mix_pulay 0.00200 1 10 11 24 m_CD_convergence_check 0.00100 1 11 12 28 m_Force_term_Elocal_and_Epc 0.00100 1 12 13 30 m_CD_wd_chgq 0.00100 1 13 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.304018 0.750000 0.258288 4.2878 5.4049 12.0512 1 1 1 !** 2 0.593080 0.750000 0.227994 8.4047 5.4049 10.6234 1 1 1 !** 3 0.269801 0.250000 0.199583 3.8095 1.8016 9.3106 1 1 1 !** 4 0.737636 0.250000 0.195870 10.4660 1.8016 9.1165 1 1 1 !** 5 0.006308 0.250000 0.146778 0.0684 1.8016 6.8557 1 1 1 !** 6 0.492058 0.250000 0.132685 6.9813 1.8016 6.1759 1 1 1 !** 7 0.001282 0.750000 0.090090 0.0052 5.4049 4.2081 1 1 1 !** 8 0.501685 0.750000 0.077556 7.1263 5.4049 3.6005 1 1 1 !** 9 0.237010 0.750000 0.027733 3.3679 5.4049 1.2849 1 1 1 !** 10 0.764279 0.750000 0.027827 10.8694 5.4049 1.2660 1 1 1 !** 11 0.695982 0.250000 0.741712 9.7942 1.8016 34.6146 1 1 1 !** 12 0.406920 0.250000 0.772006 5.6773 1.8016 36.0424 1 1 1 !** 13 0.730199 0.750000 0.800417 10.2725 5.4049 37.3553 1 1 1 !** 14 0.262364 0.750000 0.804130 3.6160 5.4049 37.5494 1 1 1 !** 15 -0.006308 0.750000 0.853222 -0.2135 5.4049 39.8543 1 1 1 !** 16 0.507942 0.750000 0.867315 7.1007 5.4049 40.4899 1 1 1 !** 17 -0.001282 0.250000 0.909910 -0.1502 1.8016 42.5020 1 1 1 !** 18 0.498315 0.250000 0.922444 6.9558 1.8016 43.0654 1 1 1 !** 19 0.762990 0.250000 0.972267 10.7141 1.8016 45.3809 1 1 1 !** 20 0.235721 0.250000 0.972173 3.2126 1.8016 45.3998 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2270825427 0.0000000000 -0.0442233764 b_vector -0.0000000000 7.2064948824 -0.0000000000 c_vector -0.1450435585 0.0000000000 46.7100636876 -- stress tensor obtained from iteration_unit_cell 24 -- 0.0000016696 -0.0000000000 0.0000021498 -0.0000000000 -0.0000035156 0.0000000000 0.0000021498 0.0000000000 -0.0000040262 -- current cps and pos -- 4.2878296595 5.4048711618 12.0511937896 0.3040182430 0.7500000000 0.2582877768 8.4047320861 5.4048711618 10.6233940803 0.5930802149 0.7500000000 0.2279941676 3.8095355559 1.8016237206 9.3105834881 0.2698011846 0.2500000000 0.1995825797 10.4659968734 1.8016237206 9.1164782928 0.7376358800 0.2500000000 0.1958699758 0.0684481539 1.8016237206 6.8557435306 0.0063075052 0.2500000000 0.1467782728 6.9813087168 1.8016237206 6.1759412561 0.4920582789 0.2500000000 0.1326845062 0.0051704420 5.4048711618 4.2080642740 0.0012818827 0.7500000000 0.0900902425 7.1262717681 5.4048711618 3.6004803174 0.5016854868 0.7500000000 0.0775564462 3.3679397432 5.4048711618 1.2849445138 0.2370101020 0.7500000000 0.0277333362 10.8694284508 5.4048711618 1.2659906395 0.7642792899 0.7500000000 0.0278267583 9.7942093248 1.8016237206 34.6146465215 0.6959817570 0.2500000000 0.7417122232 5.6773068981 1.8016237206 36.0424462309 0.4069197851 0.2500000000 0.7720058324 10.2725034284 5.4048711618 37.3552568230 0.7301988154 0.7500000000 0.8004174203 3.6160421109 5.4048711618 37.5493620183 0.2623641200 0.7500000000 0.8041300242 -0.2134917124 5.4048711618 39.8543201570 -0.0063075052 0.7500000000 0.8532217272 7.1007302674 5.4048711618 40.4898990551 0.5079417211 0.7500000000 0.8673154938 -0.1502140005 1.8016237206 42.5019994136 -0.0012818827 0.2500000000 0.9099097575 6.9557672161 1.8016237206 43.0653599938 0.4983145132 0.2500000000 0.9224435538 10.7140992411 1.8016237206 45.3808957974 0.7629898980 0.2500000000 0.9722666638 3.2126105334 1.8016237206 45.3998496717 0.2357207101 0.2500000000 0.9721732417 -- max. stress : 0.0000040262 -- -- force acting on the unit cell -- a_vector 0.0000236583 -0.0000000000 0.0000307633 b_vector -0.0000000000 -0.0000253350 0.0000000000 c_vector 0.0001001746 -0.0000000000 -0.0001883761 !** WARNING dx dot dg is negative for history 5 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0002445392 0.0000000000 -0.0010263180 b_vector -0.0000000000 0.0019885299 -0.0000000000 c_vector -0.0034234699 -0.0000000000 -0.0146208624 max: 0.0146208624 -- new lattice -- a_vector 14.2273270820 0.0000000000 -0.0452496944 b_vector -0.0000000000 7.2084834123 -0.0000000000 c_vector -0.1484670284 0.0000000000 46.6954428252 -- new cps and pos -- 4.2870197634 5.4063625593 12.0471053802 0.3040182430 0.7500000000 0.2582877768 8.4040965863 5.4063625593 10.6194519201 0.5930802149 0.7500000000 0.2279941676 3.8089182679 1.8021208531 9.3073885169 0.2698011846 0.2500000000 0.1995825797 10.4655066993 1.8021208531 9.1128574559 0.7376358800 0.2500000000 0.1958699758 0.0679472053 1.8021208531 6.8535910322 0.0063075052 0.2500000000 0.1467782728 6.9809748030 1.8021208531 6.1734962859 0.4920582789 0.2500000000 0.1326845062 0.0048623343 5.4063625593 4.2067457614 0.0012818827 0.7500000000 0.0900902425 7.1261289378 5.4063625593 3.5988314864 0.5016854868 0.7500000000 0.0775564462 3.3679027572 5.4063625593 1.2842957808 0.2370101020 0.7500000000 0.0277333362 10.8695200831 5.4063625593 1.2647993947 0.7642792899 0.7500000000 0.0278267583 9.7918402901 1.8021208531 34.6030877506 0.6959817570 0.2500000000 0.7417122232 5.6747634672 1.8021208531 36.0307412107 0.4069197851 0.2500000000 0.7720058324 10.2699417857 5.4063625593 37.3428046139 0.7301988154 0.7500000000 0.8004174203 3.6133533542 5.4063625593 37.5373356749 0.2623641200 0.7500000000 0.8041300242 -0.2164142338 5.4063625593 39.8418517930 -0.0063075052 0.7500000000 0.8532217272 7.0978852506 5.4063625593 40.4766968449 0.5079417211 0.7500000000 0.8673154938 -0.1533293627 1.8021208531 42.4886970638 -0.0012818827 0.2500000000 0.9099097575 6.9527311158 1.8021208531 43.0513616444 0.4983145132 0.2500000000 0.9224435538 10.7109572964 1.8021208531 45.3658973500 0.7629898980 0.2500000000 0.9722666638 3.2093399705 1.8021208531 45.3853937361 0.2357207101 0.2500000000 0.9721732417 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4416 -0.0000 0.0004 14.2273 -0.0000 -0.1485 0.0000 0.8716 0.0000 0.0000 7.2085 0.0000 0.0014 -0.0000 0.1346 -0.0452 -0.0000 46.6954 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.22740 a2= 7.20848 a3= 46.69568 a.u. a = 90.00000 b = 90.36440 g = 90.00000 deg. axis angle 18.72947 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4416 -0.0000 0.0004 14.2273 -0.0000 -0.1485 0.0000 0.8716 0.0000 0.0000 7.2085 0.0000 0.0014 -0.0000 0.1346 -0.0452 -0.0000 46.6954 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.287019763 5.406362559 12.047105380 0.000000000 2 8.404096586 5.406362559 10.619451920 0.000000000 3 3.808918268 1.802120853 9.307388517 0.000000000 4 10.465506699 1.802120853 9.112857456 0.000000000 5 0.067947205 1.802120853 6.853591032 0.000000000 6 6.980974803 1.802120853 6.173496286 0.000000000 7 0.004862334 5.406362559 4.206745761 0.000000000 8 7.126128938 5.406362559 3.598831486 0.000000000 9 3.367902757 5.406362559 1.284295781 0.000000000 10 10.869520083 5.406362559 1.264799395 0.000000000 11 9.791840290 1.802120853 34.603087751 0.000000000 12 5.674763467 1.802120853 36.030741211 0.000000000 13 10.269941786 5.406362559 37.342804614 0.000000000 14 3.613353354 5.406362559 37.537335675 0.000000000 15 -0.216414234 5.406362559 39.841851793 0.000000000 16 7.097885251 5.406362559 40.476696845 0.000000000 17 -0.153329363 1.802120853 42.488697064 0.000000000 18 6.952731116 1.802120853 43.051361644 0.000000000 19 10.710957296 1.802120853 45.365897350 0.000000000 20 3.209339971 1.802120853 45.385393736 0.000000000 === Symmetrized internal coordinates === 1 0.304018243 0.750000000 0.258287777 2 0.593080215 0.750000000 0.227994168 3 0.269801185 0.250000000 0.199582580 4 0.737635880 0.250000000 0.195869976 5 0.006307505 0.250000000 0.146778273 6 0.492058279 0.250000000 0.132684506 7 0.001281883 0.750000000 0.090090242 8 0.501685487 0.750000000 0.077556446 9 0.237010102 0.750000000 0.027733336 10 0.764279290 0.750000000 0.027826758 11 0.695981757 0.250000000 0.741712223 12 0.406919785 0.250000000 0.772005832 13 0.730198815 0.750000000 0.800417420 14 0.262364120 0.750000000 0.804130024 15 -0.006307505 0.750000000 0.853221727 16 0.507941721 0.750000000 0.867315494 17 -0.001281883 0.250000000 0.909909758 18 0.498314513 0.250000000 0.922443554 19 0.762989898 0.250000000 0.972266664 20 0.235720710 0.250000000 0.972173242 === Lattice parameters === a ,b ,c = 14.22739904 7.20848341 46.69567885 Bohr alpha,beta,gamma = 90.00000000 90.36439725 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 3.6042 0.0000 1.0000 0.0000 0.5000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 3.6042 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 60 KNXP,KNYP,KNZP = 19 10 60 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 60 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5193 41383 41383 !pwBS kgp_reduced = 41383 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 41383 !kgp = 41383 !kgp_reduced = 41383 !|| ista_kngp, iend_kngp = 1, 2070, mp_kngp = 2070, kngp = 41383 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 634 n_rGpv = 19 10 60 mmdim = 38 20 120 !pwBS: g_list size = 38 20 120 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 67366592 52161344 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 62686464 61722176 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3269 0.0669 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1090 0.0669 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5200 5200 6477 !# JJT(=sum(iba)) = 10351 MEAN GRV = 3.99996636 !# pwbs kg_gamma = 0 ! iba( 1) = 5151, nbase( 5151, 1) = 6477 ! iba( 2) = 5200, nbase( 5200, 2) = 5879 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2070, mp_kgpm = 2070, kgpm = 41383 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5151 <> !|| ik = 2 iba( 2) = 5200 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.001993758042 !PP TOTAL ENERGY CORRECTION FROM PS = -0.1993758042D-02 alf = 2.166667 aamin = 13.000000 ! kg = 41383 newldg = 13763 Ewald sum = 0.227495420408D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 16 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.88200 1 1 2 8 m_XC_cal_potential 0.08700 4 2 3 15 m_ES_Vnonlocal_W 0.04300 8 3 4 11 betar_dot_Psi 0.03500 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03300 42 5 6 2 m_PP_vanderbilt_type 0.01700 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 16 evolve_WFs_in_subspace 0.01200 2 8 9 12 energy_eigen_values 0.01200 4 9 10 4 m_PP_local_part 0.01100 1 10 11 10 modified_gram_schmidt 0.00700 4 11 12 22 m_CD_softpart 0.00700 1 12 13 25 m_CD_mix_pulay 0.00200 1 13 14 24 m_CD_convergence_check 0.00100 1 14 15 28 m_Force_term_Elocal_and_Epc 0.00100 1 15 16 30 m_CD_wd_chgq 0.00100 1 16 <> ---- iteration(total, unitcell, ionic, elelctronic) = 1334 25 1 1 ---- TOTAL ENERGY FOR 1334 -TH ITER= -46.838830806822 edel = 0.317663D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.684635642802 HA= 225.783371930324 XC= -21.791296101244 LO= -547.499099211996 NL= 17.488136525340 EW= 227.495420407951 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1021, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 1334) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06300 24.23 6 1 2 17 decide_correction_vector 0.05600 21.54 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 16.54 54 3 4 20 prepare_Hloc_phi 0.03900 15.00 6 4 5 15 m_ES_Vnonlocal_W 0.03500 13.46 8 5 6 8 m_XC_cal_potential 0.02400 9.23 2 6 7 11 betar_dot_Psi 0.02300 8.85 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.77 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01300 5.00 6 9 10 22 m_CD_softpart 0.00700 2.69 1 10 Total cputime of ( 1334 )-th iteration 0.26000 / 284.313 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1335 25 1 2 ---- TOTAL ENERGY FOR 1335 -TH ITER= -76.118886226747 edel = -0.292801D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.607201576573 HA= 322.414766693072 XC= -24.246338484509 LO= -655.216971941819 NL= 20.827106244670 EW= 227.495420407951 PC= 0.000000000000 EN= -0.000070722686 PHYSICALLY CORRECT ENERGY = -76.118850865404 ### Warning(4202): Number of <> = 128, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1336 25 1 3 ---- TOTAL ENERGY FOR 1336 -TH ITER= -77.738257288475 edel = -0.161937D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.643258247060 HA= 320.968780761919 XC= -24.380257044003 LO= -653.168063989036 NL= 19.702604327635 EW= 227.495420407951 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 7, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1337 25 1 4 ---- TOTAL ENERGY FOR 1337 -TH ITER= -78.165908320212 edel = -0.427651D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.208259262687 HA= 317.959731657598 XC= -24.275051370114 LO= -649.491276040629 NL= 18.937007762295 EW= 227.495420407951 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1338 25 1 5 ---- TOTAL ENERGY FOR 1338 -TH ITER= -78.438278951603 edel = -0.272371D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.301963240542 HA= 313.178342316064 XC= -23.951238351776 LO= -643.095883112656 NL= 17.633116548271 EW= 227.495420407951 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1339 25 1 6 ---- TOTAL ENERGY FOR 1339 -TH ITER= -78.465972352723 edel = -0.276934D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.319879478539 HA= 312.555163689565 XC= -23.954892737846 LO= -642.488684869266 NL= 17.607141678334 EW= 227.495420407951 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 1339) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.07200 26.37 6 1 2 17 decide_correction_vector 0.05900 21.61 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04600 16.85 54 3 4 15 m_ES_Vnonlocal_W 0.03900 14.29 8 4 5 20 prepare_Hloc_phi 0.03800 13.92 6 5 6 8 m_XC_cal_potential 0.02300 8.42 2 6 7 11 betar_dot_Psi 0.02200 8.06 10 7 8 19 m_ES_orthogonal_phi_to_WFs 0.01600 5.86 6 8 9 16 evolve_WFs_in_subspace 0.01500 5.49 2 9 10 22 m_CD_softpart 0.00700 2.56 1 10 Total cputime of ( 1339 )-th iteration 0.27300 / 285.632 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1340 25 1 7 ---- TOTAL ENERGY FOR 1340 -TH ITER= -78.517757422399 edel = -0.517851D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.291950336349 HA= 310.611566234912 XC= -23.944978365385 LO= -640.455020406327 NL= 17.483304370100 EW= 227.495420407951 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 1340) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06400 24.43 6 1 2 17 decide_correction_vector 0.05500 20.99 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04100 15.65 54 3 4 20 prepare_Hloc_phi 0.03900 14.89 6 4 5 15 m_ES_Vnonlocal_W 0.03600 13.74 8 5 6 8 m_XC_cal_potential 0.02300 8.78 2 6 7 11 betar_dot_Psi 0.02100 8.02 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.73 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.20 6 9 10 22 m_CD_softpart 0.00800 3.05 1 10 Total cputime of ( 1340 )-th iteration 0.26200 / 285.893 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1341 25 1 8 ---- TOTAL ENERGY FOR 1341 -TH ITER= -78.530149684237 edel = -0.123923D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.264177071472 HA= 310.054933011043 XC= -23.934465083223 LO= -639.864847574192 NL= 17.454632482713 EW= 227.495420407951 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1342 25 1 9 ---- TOTAL ENERGY FOR 1342 -TH ITER= -78.570510770634 edel = -0.403611D-01 : SOLVER = SUBMAT + RMM3 KI= 30.188469503180 HA= 307.660675254395 XC= -23.904842965572 LO= -637.450990439095 NL= 17.440757468507 EW= 227.495420407951 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1005, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 1342) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03500 21.74 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02700 16.77 36 2 3 8 m_XC_cal_potential 0.02300 14.29 2 3 4 11 betar_dot_Psi 0.02200 13.66 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.32 2 5 6 10 modified_gram_schmidt 0.01400 8.70 2 6 7 22 m_CD_softpart 0.00700 4.35 1 7 8 12 energy_eigen_values 0.00500 3.11 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 1342 )-th iteration 0.16100 / 286.317 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1343 25 1 10 ---- TOTAL ENERGY FOR 1343 -TH ITER= -78.587152421583 edel = -0.166417D-01 : SOLVER = SUBMAT + RMM3 KI= 30.131768658088 HA= 306.004661442636 XC= -23.884127821906 LO= -635.745808379833 NL= 17.410933271481 EW= 227.495420407951 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 903, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1344 25 1 11 ---- TOTAL ENERGY FOR 1344 -TH ITER= -78.594771728300 edel = -0.761931D-02 : SOLVER = SUBMAT + RMM3 KI= 30.116239919059 HA= 305.415267410085 XC= -23.878319739163 LO= -635.142043666737 NL= 17.398663940505 EW= 227.495420407951 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3553, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1345 25 1 12 ---- TOTAL ENERGY FOR 1345 -TH ITER= -78.598873090632 edel = -0.410136D-02 : SOLVER = SUBMAT + RMM3 KI= 30.100243617010 HA= 304.129920158918 XC= -23.871993743475 LO= -633.844190966884 NL= 17.391727435849 EW= 227.495420407951 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4118, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1346 25 1 13 ---- TOTAL ENERGY FOR 1346 -TH ITER= -78.603743769184 edel = -0.487068D-02 : SOLVER = SUBMAT + RMM3 KI= 30.078728902445 HA= 303.304072485930 XC= -23.862500511440 LO= -633.014541030148 NL= 17.395075976077 EW= 227.495420407951 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4332, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1347 25 1 14 ---- TOTAL ENERGY FOR 1347 -TH ITER= -78.604272497976 edel = -0.528729D-03 : SOLVER = SUBMAT + RMM3 KI= 30.060820730662 HA= 302.965369072587 XC= -23.854455482331 LO= -632.659711959696 NL= 17.388284732851 EW= 227.495420407951 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2970, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1348 25 1 15 ---- TOTAL ENERGY FOR 1348 -TH ITER= -78.604711011218 edel = -0.438513D-03 : SOLVER = SUBMAT + RMM3 KI= 30.052369040311 HA= 303.233757439737 XC= -23.852265023089 LO= -632.911295704401 NL= 17.377302828273 EW= 227.495420407951 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2671, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1349 25 1 16 ---- TOTAL ENERGY FOR 1349 -TH ITER= -78.604552703360 edel = 0.158308D-03 : SOLVER = SUBMAT + RMM3 KI= 30.045118593041 HA= 303.324197204224 XC= -23.849773458328 LO= -632.991954932307 NL= 17.372439482058 EW= 227.495420407951 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 518, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1350 25 1 17 ---- TOTAL ENERGY FOR 1350 -TH ITER= -78.604906393324 edel = -0.353690D-03 : SOLVER = SUBMAT + RMM3 KI= 30.039021175120 HA= 303.144413652442 XC= -23.847891358265 LO= -632.806433972278 NL= 17.370563701707 EW= 227.495420407951 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1351 25 1 18 ---- TOTAL ENERGY FOR 1351 -TH ITER= -78.605087080231 edel = -0.180687D-03 : SOLVER = SUBMAT + RMM3 KI= 30.032240303776 HA= 302.925299118539 XC= -23.845282118347 LO= -632.580035935579 NL= 17.367271143428 EW= 227.495420407951 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1352 25 1 19 ---- TOTAL ENERGY FOR 1352 -TH ITER= -78.605122806170 edel = -0.357259D-04 : SOLVER = SUBMAT + RMM3 KI= 30.032503500000 HA= 302.838939884421 XC= -23.845123335576 LO= -632.496249132633 NL= 17.369385869667 EW= 227.495420407951 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1353 25 1 20 ---- TOTAL ENERGY FOR 1353 -TH ITER= -78.605132313103 edel = -0.950693D-05 : SOLVER = SUBMAT + RMM3 KI= 30.029538251699 HA= 302.711734322114 XC= -23.843900831812 LO= -632.365347756957 NL= 17.367423293903 EW= 227.495420407951 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1354 25 1 21 ---- TOTAL ENERGY FOR 1354 -TH ITER= -78.605144252480 edel = -0.119394D-04 : SOLVER = SUBMAT + RMM3 KI= 30.031201755837 HA= 302.748962716584 XC= -23.844628423945 LO= -632.404477773345 NL= 17.368377064438 EW= 227.495420407951 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1355 25 1 22 ---- TOTAL ENERGY FOR 1355 -TH ITER= -78.605146254191 edel = -0.200171D-05 : SOLVER = SUBMAT + RMM3 KI= 30.031729648859 HA= 302.759923792300 XC= -23.844796344868 LO= -632.416007241124 NL= 17.368583482691 EW= 227.495420407951 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1356 25 1 23 ---- TOTAL ENERGY FOR 1356 -TH ITER= -78.605147797624 edel = -0.154343D-05 : SOLVER = SUBMAT + RMM3 KI= 30.031500429073 HA= 302.768313752076 XC= -23.844703671454 LO= -632.424020276612 NL= 17.368341561343 EW= 227.495420407951 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1357 25 1 24 ---- TOTAL ENERGY FOR 1357 -TH ITER= -78.605148469908 edel = -0.672283D-06 : SOLVER = SUBMAT + RMM3 KI= 30.031257612518 HA= 302.778277773282 XC= -23.844606564857 LO= -632.433730300100 NL= 17.368232601298 EW= 227.495420407951 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1358 25 1 25 ---- TOTAL ENERGY FOR 1358 -TH ITER= -78.605148649165 edel = -0.179258D-06 : SOLVER = SUBMAT + RMM3 KI= 30.031270955112 HA= 302.775368794760 XC= -23.844605483249 LO= -632.430824759471 NL= 17.368221435732 EW= 227.495420407951 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1359 25 1 26 ---- TOTAL ENERGY FOR 1359 -TH ITER= -78.605148708540 edel = -0.593750D-07 : SOLVER = SUBMAT + RMM3 KI= 30.031223314289 HA= 302.778681450144 XC= -23.844584853183 LO= -632.434065247616 NL= 17.368176219875 EW= 227.495420407951 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1360 25 1 27 ---- TOTAL ENERGY FOR 1360 -TH ITER= -78.605148738491 edel = -0.299502D-07 : SOLVER = SUBMAT + RMM3 KI= 30.031245332623 HA= 302.779662583139 XC= -23.844591965956 LO= -632.435078200154 NL= 17.368193103906 EW= 227.495420407951 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1361 25 1 28 ---- TOTAL ENERGY FOR 1361 -TH ITER= -78.605148769019 edel = -0.305287D-07 : SOLVER = SUBMAT + RMM3 KI= 30.031211818433 HA= 302.776161584487 XC= -23.844579149600 LO= -632.431545610075 NL= 17.368182179785 EW= 227.495420407951 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1362 25 1 29 ---- TOTAL ENERGY FOR 1362 -TH ITER= -78.605148789925 edel = -0.209054D-07 : SOLVER = SUBMAT + RMM3 KI= 30.031188907553 HA= 302.776403536882 XC= -23.844569010257 LO= -632.431764482386 NL= 17.368171850332 EW= 227.495420407951 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1363 25 1 30 ---- TOTAL ENERGY FOR 1363 -TH ITER= -78.605148780748 edel = 0.917660D-08 : SOLVER = SUBMAT + RMM3 KI= 30.031195472739 HA= 302.776994755916 XC= -23.844571154659 LO= -632.432368674768 NL= 17.368180412073 EW= 227.495420407951 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1364 25 1 31 ---- TOTAL ENERGY FOR 1364 -TH ITER= -78.605148792812 edel = -0.120642D-07 : SOLVER = SUBMAT + RMM3 KI= 30.031196511719 HA= 302.776069663717 XC= -23.844571489179 LO= -632.431442820795 NL= 17.368178933775 EW= 227.495420407951 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1365 25 1 32 ---- TOTAL ENERGY FOR 1365 -TH ITER= -78.605148794989 edel = -0.217716D-08 : SOLVER = SUBMAT + RMM3 KI= 30.031189007712 HA= 302.776107682252 XC= -23.844568813660 LO= -632.431470231029 NL= 17.368173151785 EW= 227.495420407951 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1366 25 1 33 ---- TOTAL ENERGY FOR 1366 -TH ITER= -78.605148795834 edel = -0.844878D-09 : SOLVER = SUBMAT + RMM3 KI= 30.031190607461 HA= 302.776186865625 XC= -23.844569563084 LO= -632.431553019841 NL= 17.368175906054 EW= 227.495420407951 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.8449D-09 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 1366 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 4 10.465507 1.802121 9.112857 -0.000120 0.000000 0.001033 0.001040 !forc 2 14 3.613353 5.406363 37.537336 0.000120 0.000000 -0.001033 0.001040 !forc 3 12 5.674763 1.802121 36.030741 -0.000253 0.000000 -0.000785 0.000825 !forc 4 2 8.404097 5.406363 10.619452 0.000253 0.000000 0.000785 0.000825 !forc 5 1 4.287020 5.406363 12.047105 0.000429 0.000000 0.000570 0.000713 !forc 6 11 9.791840 1.802121 34.603088 -0.000429 0.000000 -0.000570 0.000713 !forc 7 13 10.269942 5.406363 37.342805 -0.000015 0.000000 -0.000655 0.000655 !forc 8 3 3.808918 1.802121 9.307389 0.000015 0.000000 0.000655 0.000655 !forc 9 5 0.067947 1.802121 6.853591 -0.000286 0.000000 0.000481 0.000560 !forc 10 15 -0.216414 5.406363 39.841852 0.000286 0.000000 -0.000481 0.000560 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 41383 newldg = 13763 Ewald sum = 0.227315418064D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 1366) >> no id subroutine name time(sec) r(%) count no(2) 1 8 m_XC_cal_potential 0.03500 16.75 3 1 2 13 m_ES_WF_in_Rspace(1) 0.03200 15.31 42 2 3 15 m_ES_Vnonlocal_W 0.03200 15.31 8 3 4 11 betar_dot_Psi 0.03000 14.35 12 4 5 10 modified_gram_schmidt 0.01800 8.61 4 5 6 16 evolve_WFs_in_subspace 0.01600 7.66 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 7.66 1 7 8 12 energy_eigen_values 0.01000 4.78 4 8 9 22 m_CD_softpart 0.00700 3.35 1 9 10 25 m_CD_mix_pulay 0.00200 0.96 1 10 Total cputime of ( 1366 )-th iteration 0.20900 / 290.265 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1367 25 2 1 ---- TOTAL ENERGY FOR 1367 -TH ITER= -78.605171168646 edel = -0.223728D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.029116104753 HA= 302.592302360945 XC= -23.843673701205 LO= -632.065819383683 NL= 17.367485386236 EW= 227.315418064309 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 1367) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06400 24.52 6 1 2 17 decide_correction_vector 0.05400 20.69 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 16.48 54 3 4 20 prepare_Hloc_phi 0.03900 14.94 6 4 5 15 m_ES_Vnonlocal_W 0.03800 14.56 8 5 6 8 m_XC_cal_potential 0.02300 8.81 2 6 7 11 betar_dot_Psi 0.02200 8.43 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.75 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.60 6 9 10 22 m_CD_softpart 0.00800 3.07 1 10 Total cputime of ( 1367 )-th iteration 0.26100 / 290.527 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1368 25 2 2 ---- TOTAL ENERGY FOR 1368 -TH ITER= -78.605171250309 edel = -0.816637D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.029020056786 HA= 302.586360756704 XC= -23.843644890222 LO= -632.059859233059 NL= 17.367533995172 EW= 227.315418064309 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 1368) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.07500 27.27 6 1 2 17 decide_correction_vector 0.05400 19.64 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 15.27 54 3 4 20 prepare_Hloc_phi 0.03900 14.18 6 4 5 15 m_ES_Vnonlocal_W 0.03800 13.82 8 5 6 8 m_XC_cal_potential 0.02500 9.09 2 6 7 11 betar_dot_Psi 0.02200 8.00 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.45 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.36 6 9 10 22 m_CD_softpart 0.00800 2.91 1 10 Total cputime of ( 1368 )-th iteration 0.27500 / 290.801 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1369 25 2 3 ---- TOTAL ENERGY FOR 1369 -TH ITER= -78.605171412547 edel = -0.162237D-06 : SOLVER = SUBMAT + RMM3 KI= 30.029052732800 HA= 302.589523802608 XC= -23.843663269126 LO= -632.063060428754 NL= 17.367557685617 EW= 227.315418064309 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 8 Subroutines ( 1369) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03600 22.36 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03000 18.63 36 2 3 8 m_XC_cal_potential 0.02400 14.91 2 3 4 11 betar_dot_Psi 0.02100 13.04 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.32 2 5 6 10 modified_gram_schmidt 0.01400 8.70 2 6 7 22 m_CD_softpart 0.00700 4.35 1 7 8 12 energy_eigen_values 0.00600 3.73 2 8 Total cputime of ( 1369 )-th iteration 0.16100 / 290.962 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1370 25 2 4 ---- TOTAL ENERGY FOR 1370 -TH ITER= -78.605171502214 edel = -0.896670D-07 : SOLVER = SUBMAT + RMM3 KI= 30.029071438031 HA= 302.592349772955 XC= -23.843670200458 LO= -632.065905692684 NL= 17.367565115634 EW= 227.315418064309 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1371 25 2 5 ---- TOTAL ENERGY FOR 1371 -TH ITER= -78.605171564366 edel = -0.621524D-07 : SOLVER = SUBMAT + RMM3 KI= 30.029117778033 HA= 302.597762104269 XC= -23.843689431283 LO= -632.071371221169 NL= 17.367591141476 EW= 227.315418064309 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1372 25 2 6 ---- TOTAL ENERGY FOR 1372 -TH ITER= -78.605171567125 edel = -0.275855D-08 : SOLVER = SUBMAT + RMM3 KI= 30.029115305369 HA= 302.597917051606 XC= -23.843687115988 LO= -632.071529136051 NL= 17.367594263630 EW= 227.315418064309 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1373 25 2 7 ---- TOTAL ENERGY FOR 1373 -TH ITER= -78.605171567401 edel = -0.276259D-09 : SOLVER = SUBMAT + RMM3 KI= 30.029116283144 HA= 302.598036446756 XC= -23.843687125252 LO= -632.071652010917 NL= 17.367596774559 EW= 227.315418064309 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.2763D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.854635068000D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 1373 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 4 10.465088 1.802121 9.116472 -0.000051 0.000000 0.000853 0.000855 !forc 2 14 3.613772 5.406363 37.533721 0.000051 0.000000 -0.000853 0.000855 !forc 3 12 5.673879 1.802121 36.027994 -0.000211 0.000000 -0.000781 0.000809 !forc 4 2 8.404981 5.406363 10.622199 0.000211 0.000000 0.000781 0.000809 !forc 5 1 4.288522 5.406363 12.049100 0.000345 0.000000 0.000578 0.000673 !forc 6 11 9.790338 1.802121 34.601093 -0.000345 0.000000 -0.000578 0.000673 !forc 7 5 0.066945 1.802121 6.855274 -0.000217 0.000000 0.000552 0.000594 !forc 8 15 -0.215412 5.406363 39.840169 0.000217 0.000000 -0.000552 0.000594 !forc 9 3 3.808971 1.802121 9.309682 0.000001 0.000000 0.000556 0.000556 !forc 10 13 10.269889 5.406363 37.340511 -0.000001 0.000000 -0.000556 0.000556 STRESS TENSOR KI 0.0041565953 0.0000000000 0.0000107816 0.0000000000 0.0041645724 -0.0000000000 0.0000107816 -0.0000000000 0.0042199205 STRESS TENSOR G1 -0.0004123332 -0.0000000000 -0.0000044619 -0.0000000000 -0.0004106918 0.0000000000 -0.0000044619 0.0000000000 -0.0004220250 STRESS TENSOR G2 0.0002921899 0.0000000000 0.0000029555 0.0000000000 0.0002921144 -0.0000000000 0.0000029555 -0.0000000000 0.0002980248 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014052340 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014052340 0.0000000000 -0.0000000000 0.0000000000 -0.0014052340 STRESS TENSOR XC -0.0015253773 -0.0000000000 -0.0000015064 -0.0000000000 -0.0015238114 0.0000000000 -0.0000015064 0.0000000000 -0.0015292341 STRESS TENSOR LO -0.1276455998 -0.0000000000 0.0014841700 -0.0000000000 -0.1295213666 0.0000000000 0.0014841700 0.0000000000 0.1233119668 STRESS TENSOR HA 0.0617066568 0.0000000000 -0.0005600287 0.0000000000 0.0624912519 -0.0000000000 -0.0005600287 -0.0000000000 -0.0610106337 STRESS TENSOR NL 0.0050856860 0.0000000000 -0.0000507894 0.0000000000 0.0050884202 -0.0000000000 -0.0000507894 -0.0000000000 0.0050571727 STRESS TENSOR EW 0.0582235329 0.0000000000 -0.0008804734 0.0000000000 0.0592967756 -0.0000000000 -0.0008804734 -0.0000000000 -0.0700533322 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000014940 -0.0000000000 0.0000021536 -0.0000000000 -0.0000041579 0.0000000000 0.0000021536 0.0000000000 -0.0000041401 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000014940 -0.0000000000 0.0000021536 -0.0000000000 -0.0000041579 0.0000000000 0.0000021536 0.0000000000 -0.0000041401 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.28852200 5.40636256 12.04909982 0.3041243 0.7500000 0.2583306 !ion 2 8.40498098 5.40636256 10.62219923 0.5931430 0.7500000 0.2280531 !ion 3 3.80897069 1.80212085 9.30968167 0.2698054 0.2500000 0.1996317 !ion 4 10.46508831 1.80212085 9.11647178 0.7376073 0.2500000 0.1959474 !ion 5 0.06694459 1.80212085 6.85527413 0.0062374 0.2500000 0.1468142 !ion 6 6.98081427 1.80212085 6.17441171 0.4920472 0.2500000 0.1327041 !ion 7 0.00511129 5.40636256 4.20817303 0.0012997 0.7500000 0.0901208 !ion 8 7.12636492 5.40636256 3.60020736 0.5017024 0.7500000 0.0775859 !ion 9 3.36787489 5.40636256 1.28421637 0.2370081 0.7500000 0.0277316 !ion 10 10.86901519 5.40636256 1.26466072 0.7642438 0.7500000 0.0278238 !ion 11 9.79033805 1.80212085 34.60109331 0.6958757 0.2500000 0.7416694 !ion 12 5.67387907 1.80212085 36.02799390 0.4068570 0.2500000 0.7719469 !ion 13 10.26988937 5.40636256 37.34051146 0.7301946 0.7500000 0.8003683 !ion 14 3.61377174 5.40636256 37.53372135 0.2623927 0.7500000 0.8040526 !ion 15 -0.21541162 5.40636256 39.84016869 -0.0062374 0.7500000 0.8531858 !ion 16 7.09804578 5.40636256 40.47578142 0.5079528 0.7500000 0.8672959 !ion 17 -0.15357832 1.80212085 42.48726980 -0.0012997 0.2500000 0.9098792 !ion 18 6.95249514 1.80212085 43.04998577 0.4982976 0.2500000 0.9224141 !ion 19 10.71098517 1.80212085 45.36597676 0.7629919 0.2500000 0.9722684 !ion 20 3.20984486 1.80212085 45.38553241 0.2357562 0.2500000 0.9721762 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05358512 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.002217 0.012516 0.019603 0.067208 0.078608 0.094726 ik = 2 0.025979 0.038407 0.045109 0.094634 0.095952 0.125902 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07700 3 1 2 15 m_ES_Vnonlocal_W 0.03200 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 36 3 4 11 betar_dot_Psi 0.02500 10 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01500 2 6 7 10 modified_gram_schmidt 0.01500 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00500 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 30 m_CD_wd_chgq 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.304124 0.750000 0.258331 4.2885 5.4064 12.0491 1 1 1 !** 2 0.593143 0.750000 0.228053 8.4050 5.4064 10.6222 1 1 1 !** 3 0.269805 0.250000 0.199632 3.8090 1.8021 9.3097 1 1 1 !** 4 0.737607 0.250000 0.195947 10.4651 1.8021 9.1165 1 1 1 !** 5 0.006237 0.250000 0.146814 0.0669 1.8021 6.8553 1 1 1 !** 6 0.492047 0.250000 0.132704 6.9808 1.8021 6.1744 1 1 1 !** 7 0.001300 0.750000 0.090121 0.0051 5.4064 4.2082 1 1 1 !** 8 0.501702 0.750000 0.077586 7.1264 5.4064 3.6002 1 1 1 !** 9 0.237008 0.750000 0.027732 3.3679 5.4064 1.2842 1 1 1 !** 10 0.764244 0.750000 0.027824 10.8690 5.4064 1.2647 1 1 1 !** 11 0.695876 0.250000 0.741669 9.7903 1.8021 34.6011 1 1 1 !** 12 0.406857 0.250000 0.771947 5.6739 1.8021 36.0280 1 1 1 !** 13 0.730195 0.750000 0.800368 10.2699 5.4064 37.3405 1 1 1 !** 14 0.262393 0.750000 0.804053 3.6138 5.4064 37.5337 1 1 1 !** 15 -0.006237 0.750000 0.853186 -0.2154 5.4064 39.8402 1 1 1 !** 16 0.507953 0.750000 0.867296 7.0980 5.4064 40.4758 1 1 1 !** 17 -0.001300 0.250000 0.909879 -0.1536 1.8021 42.4873 1 1 1 !** 18 0.498298 0.250000 0.922414 6.9525 1.8021 43.0500 1 1 1 !** 19 0.762992 0.250000 0.972268 10.7110 1.8021 45.3660 1 1 1 !** 20 0.235756 0.250000 0.972176 3.2098 1.8021 45.3855 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2273270820 0.0000000000 -0.0452496944 b_vector -0.0000000000 7.2084834123 -0.0000000000 c_vector -0.1484670284 0.0000000000 46.6954428252 -- stress tensor obtained from iteration_unit_cell 25 -- 0.0000014940 -0.0000000000 0.0000021536 -0.0000000000 -0.0000041579 0.0000000000 0.0000021536 0.0000000000 -0.0000041401 -- current cps and pos -- 4.2885220022 5.4063625593 12.0490998202 0.3041242781 0.7500000000 0.2583305912 8.4049809788 5.4063625593 10.6221992331 0.5931429910 0.7500000000 0.2280530632 3.8089706858 1.8021208531 9.3096816658 0.2698053814 0.2500000000 0.1996316924 10.4650883104 1.8021208531 9.1164717780 0.7376072800 0.2500000000 0.1959473501 0.0669445914 1.8021208531 6.8552741332 0.0062374096 0.2500000000 0.1468142491 6.9808142705 1.8021208531 6.1744117082 0.4920472000 0.2500000000 0.1327040996 0.0051112878 5.4063625593 4.2081730260 0.0012997001 0.7500000000 0.0901208251 7.1263649165 5.4063625593 3.6002073590 0.5017023807 0.7500000000 0.0775859274 3.3678748881 5.4063625593 1.2842163702 0.2370081254 0.7500000000 0.0277316337 10.8690151935 5.4063625593 1.2646607216 0.7642437712 0.7500000000 0.0278237541 9.7903380514 1.8021208531 34.6010933106 0.6958757219 0.2500000000 0.7416694088 5.6738790748 1.8021208531 36.0279938977 0.4068570090 0.2500000000 0.7719469368 10.2698893678 5.4063625593 37.3405114650 0.7301946186 0.7500000000 0.8003683076 3.6137717431 5.4063625593 37.5337213528 0.2623927200 0.7500000000 0.8040526499 -0.2154116198 5.4063625593 39.8401686920 -0.0062374096 0.7500000000 0.8531857509 7.0980457830 5.4063625593 40.4757814226 0.5079528000 0.7500000000 0.8672959004 -0.1535783162 1.8021208531 42.4872697992 -0.0012997001 0.2500000000 0.9098791749 6.9524951370 1.8021208531 43.0499857718 0.4982976193 0.2500000000 0.9224140726 10.7109851655 1.8021208531 45.3659767606 0.7629918746 0.2500000000 0.9722683663 3.2098448600 1.8021208531 45.3855324092 0.2357562288 0.2500000000 0.9721762459 -- max. stress : 0.0000041579 -- -- force acting on the unit cell -- a_vector 0.0000211580 -0.0000000000 0.0000308277 b_vector -0.0000000000 -0.0000299723 0.0000000000 c_vector 0.0001003427 -0.0000000000 -0.0001936414 !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0000638237 0.0000000000 -0.0010578897 b_vector -0.0000000000 0.0019050906 -0.0000000000 c_vector -0.0035264923 -0.0000000000 -0.0150622784 max: 0.0150622784 -- new lattice -- a_vector 14.2272632583 0.0000000000 -0.0463075841 b_vector -0.0000000000 7.2103885029 -0.0000000000 c_vector -0.1519935207 -0.0000000000 46.6803805468 -- new cps and pos -- 4.2875915910 5.4077913772 12.0448870429 0.3041242781 0.7500000000 0.2583305912 8.4041388948 5.4077913772 10.6181367545 0.5931429910 0.7500000000 0.2280530632 3.8082494662 1.8025971257 9.3063893333 0.2698053814 0.2500000000 0.1996316924 10.4643502268 1.8025971257 9.1127400573 0.7376072800 0.2500000000 0.1959473501 0.0664264540 1.8025971257 6.8530561776 0.0062374096 0.2500000000 0.1468142491 6.9803148863 1.8025971257 6.1718923504 0.4920472000 0.2500000000 0.1327040996 0.0047933944 5.4077913772 4.2068142261 0.0012997001 0.7500000000 0.0901208251 7.1260592899 5.4077913772 3.5985079923 0.5017023807 0.7500000000 0.0775859274 3.3677619660 5.4077913772 1.2835479402 0.2370081254 0.7500000000 0.0277316337 10.8688682964 5.4077913772 1.2634331468 0.7642437712 0.7500000000 0.0278237541 9.7876781466 1.8025971257 34.5891859197 0.6958757219 0.2500000000 0.7416694088 5.6711308428 1.8025971257 36.0159362081 0.4068570090 0.2500000000 0.7719469368 10.2670202714 5.4077913772 37.3276836293 0.7301946186 0.7500000000 0.8003683076 3.6109195108 5.4077913772 37.5213329053 0.2623927200 0.7500000000 0.8040526499 -0.2184199747 5.4077913772 39.8273243691 -0.0062374096 0.7500000000 0.8531857509 7.0949548513 5.4077913772 40.4621806122 0.5079528000 0.7500000000 0.8672959004 -0.1567869151 1.8025971257 42.4735663207 -0.0012997001 0.2500000000 0.9098791749 6.9492104477 1.8025971257 43.0355649703 0.4982976193 0.2500000000 0.9224140726 10.7075077716 1.8025971257 45.3505250224 0.7629918746 0.2500000000 0.9722683663 3.2064014412 1.8025971257 45.3706398158 0.2357562288 0.2500000000 0.9721762459 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4416 -0.0000 0.0004 14.2273 -0.0000 -0.1520 0.0000 0.8714 0.0000 0.0000 7.2104 -0.0000 0.0014 0.0000 0.1346 -0.0463 -0.0000 46.6804 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.22734 a2= 7.21039 a3= 46.68063 a.u. a = 90.00000 b = 90.37305 g = 90.00000 deg. axis angle 18.73293 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4416 -0.0000 0.0004 14.2273 -0.0000 -0.1520 0.0000 0.8714 0.0000 0.0000 7.2104 -0.0000 0.0014 0.0000 0.1346 -0.0463 -0.0000 46.6804 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.287591591 5.407791377 12.044887043 0.000000000 2 8.404138895 5.407791377 10.618136755 0.000000000 3 3.808249466 1.802597126 9.306389333 0.000000000 4 10.464350227 1.802597126 9.112740057 0.000000000 5 0.066426454 1.802597126 6.853056178 0.000000000 6 6.980314886 1.802597126 6.171892350 0.000000000 7 0.004793394 5.407791377 4.206814226 0.000000000 8 7.126059290 5.407791377 3.598507992 0.000000000 9 3.367761966 5.407791377 1.283547940 0.000000000 10 10.868868296 5.407791377 1.263433147 0.000000000 11 9.787678147 1.802597126 34.589185920 0.000000000 12 5.671130843 1.802597126 36.015936208 0.000000000 13 10.267020271 5.407791377 37.327683629 0.000000000 14 3.610919511 5.407791377 37.521332905 0.000000000 15 -0.218419975 5.407791377 39.827324369 0.000000000 16 7.094954851 5.407791377 40.462180612 0.000000000 17 -0.156786915 1.802597126 42.473566321 0.000000000 18 6.949210448 1.802597126 43.035564970 0.000000000 19 10.707507772 1.802597126 45.350525022 0.000000000 20 3.206401441 1.802597126 45.370639816 0.000000000 === Symmetrized internal coordinates === 1 0.304124278 0.750000000 0.258330591 2 0.593142991 0.750000000 0.228053063 3 0.269805381 0.250000000 0.199631692 4 0.737607280 0.250000000 0.195947350 5 0.006237410 0.250000000 0.146814249 6 0.492047200 0.250000000 0.132704100 7 0.001299700 0.750000000 0.090120825 8 0.501702381 0.750000000 0.077585927 9 0.237008125 0.750000000 0.027731634 10 0.764243771 0.750000000 0.027823754 11 0.695875722 0.250000000 0.741669409 12 0.406857009 0.250000000 0.771946937 13 0.730194619 0.750000000 0.800368308 14 0.262392720 0.750000000 0.804052650 15 -0.006237410 0.750000000 0.853185751 16 0.507952800 0.750000000 0.867295900 17 -0.001299700 0.250000000 0.909879175 18 0.498297619 0.250000000 0.922414073 19 0.762991875 0.250000000 0.972268366 20 0.235756229 0.250000000 0.972176246 === Lattice parameters === a ,b ,c = 14.22733862 7.21038850 46.68062800 Bohr alpha,beta,gamma = 90.00000000 90.37304552 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 -0.0000 -0.0000 -1.0000 0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 3.6052 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 3.6052 -0.0000 -1.0000 -0.0000 0.5000 0.0000 -0.0000 1.0000 -0.0000 -0.0000 0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 60 KNXP,KNYP,KNZP = 19 10 60 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 60 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5197 41385 41385 !pwBS kgp_reduced = 41385 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 41385 !kgp = 41385 !kgp_reduced = 41385 !|| ista_kngp, iend_kngp = 1, 2070, mp_kngp = 2070, kngp = 41385 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 633 n_rGpv = 19 10 60 mmdim = 38 20 120 !pwBS: g_list size = 38 20 120 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 62684928 65971648 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 54409472 59768576 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3268 0.0669 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1089 0.0669 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5198 5198 6477 !# JJT(=sum(iba)) = 10348 MEAN GRV = 3.99972175 !# pwbs kg_gamma = 0 ! iba( 1) = 5150, nbase( 5150, 1) = 6477 ! iba( 2) = 5198, nbase( 5198, 2) = 5877 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2070, mp_kgpm = 2070, kgpm = 41385 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5150 <> !|| ik = 2 iba( 2) = 5198 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.001993884327 !PP TOTAL ENERGY CORRECTION FROM PS = -0.1993884327D-02 alf = 2.166667 aamin = 13.000000 ! kg = 41385 newldg = 13763 Ewald sum = 0.227132798491D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.88200 1 1 2 8 m_XC_cal_potential 0.09400 4 2 3 13 m_ES_WF_in_Rspace(1) 0.03200 42 3 4 15 m_ES_Vnonlocal_W 0.03200 8 4 5 11 betar_dot_Psi 0.03100 12 5 6 10 modified_gram_schmidt 0.01800 4 6 7 2 m_PP_vanderbilt_type 0.01700 2 7 8 26 m_Force_term_drv_of_flmt 0.01600 1 8 9 16 evolve_WFs_in_subspace 0.01500 2 9 10 4 m_PP_local_part 0.01100 1 10 11 12 energy_eigen_values 0.01000 4 11 12 22 m_CD_softpart 0.00700 1 12 13 25 m_CD_mix_pulay 0.00100 1 13 14 14 m_ES_sort_eigen_values 0.00100 1 14 15 30 m_CD_wd_chgq 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 1374 26 1 1 ---- TOTAL ENERGY FOR 1374 -TH ITER= -48.269327907063 edel = 0.303358D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.662201874297 HA= 233.371207072516 XC= -21.872911010225 LO= -555.801478653338 NL= 17.238854319137 EW= 227.132798490549 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 886, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 1374) >> no id subroutine name time(sec) r(%) count no(2) 1 17 decide_correction_vector 0.05700 21.67 6 1 2 21 evolve_WFs_in_subspace 0.05700 21.67 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 16.73 54 3 4 15 m_ES_Vnonlocal_W 0.04200 15.97 8 4 5 20 prepare_Hloc_phi 0.04000 15.21 6 5 6 11 betar_dot_Psi 0.03200 12.17 10 6 7 8 m_XC_cal_potential 0.02300 8.75 2 7 8 16 evolve_WFs_in_subspace 0.01300 4.94 2 8 9 22 m_CD_softpart 0.00800 3.04 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.66 6 10 Total cputime of ( 1374 )-th iteration 0.26300 / 292.975 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1375 26 1 2 ---- TOTAL ENERGY FOR 1375 -TH ITER= -76.097327253017 edel = -0.278280D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.751881997023 HA= 321.402071693663 XC= -24.265943207602 LO= -653.828644033264 NL= 20.710507806614 EW= 227.132798490549 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 57, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1376 26 1 3 ---- TOTAL ENERGY FOR 1376 -TH ITER= -77.876914303283 edel = -0.177959D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.621023021520 HA= 317.874375413075 XC= -24.377497362806 LO= -649.778050235518 NL= 19.650436369896 EW= 227.132798490549 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1377 26 1 4 ---- TOTAL ENERGY FOR 1377 -TH ITER= -78.236761845681 edel = -0.359848D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.184031893506 HA= 315.900756164616 XC= -24.266705140664 LO= -647.093437796568 NL= 18.905794542879 EW= 227.132798490549 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1378 26 1 5 ---- TOTAL ENERGY FOR 1378 -TH ITER= -78.428288410994 edel = -0.191527D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.316292861997 HA= 313.168445199732 XC= -23.955881170267 LO= -642.729382217684 NL= 17.639438424680 EW= 227.132798490549 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1379 26 1 6 ---- TOTAL ENERGY FOR 1379 -TH ITER= -78.456568216282 edel = -0.282798D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.325068895645 HA= 312.520070059588 XC= -23.956213311574 LO= -642.086433030188 NL= 17.608140679698 EW= 227.132798490549 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1380 26 1 7 ---- TOTAL ENERGY FOR 1380 -TH ITER= -78.529588296926 edel = -0.730201D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.285322092536 HA= 309.709226659093 XC= -23.942224248101 LO= -639.199376889451 NL= 17.484665598448 EW= 227.132798490549 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1381 26 1 8 ---- TOTAL ENERGY FOR 1381 -TH ITER= -78.551217133331 edel = -0.216288D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.195797157549 HA= 308.567397729647 XC= -23.910041194100 LO= -637.945551477732 NL= 17.408382160757 EW= 227.132798490549 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 338, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1382 26 1 9 ---- TOTAL ENERGY FOR 1382 -TH ITER= -78.590529025549 edel = -0.393119D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.124812255519 HA= 305.440337579273 XC= -23.882702609719 LO= -634.810985667241 NL= 17.405210926069 EW= 227.132798490549 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1434, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1383 26 1 10 ---- TOTAL ENERGY FOR 1383 -TH ITER= -78.597314138329 edel = -0.678511D-02 : SOLVER = SUBMAT + PKOSUGI KI= 30.099105723478 HA= 304.421141494433 XC= -23.873314673521 LO= -633.769311349289 NL= 17.392266176022 EW= 227.132798490549 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3161, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1384 26 1 11 ---- TOTAL ENERGY FOR 1384 -TH ITER= -78.600091377702 edel = -0.277724D-02 : SOLVER = SUBMAT + RMM3 KI= 30.103050782200 HA= 304.098108984721 XC= -23.872877409989 LO= -633.465568807824 NL= 17.404396582640 EW= 227.132798490549 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3189, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 1384) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04200 26.09 8 1 2 11 betar_dot_Psi 0.03000 18.63 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 16.77 36 3 4 8 m_XC_cal_potential 0.02400 14.91 2 4 5 16 evolve_WFs_in_subspace 0.01200 7.45 2 5 6 22 m_CD_softpart 0.00700 4.35 1 6 7 12 energy_eigen_values 0.00500 3.11 2 7 8 10 modified_gram_schmidt 0.00400 2.48 2 8 9 25 m_CD_mix_pulay 0.00100 0.62 1 9 Total cputime of ( 1384 )-th iteration 0.16100 / 295.489 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1385 26 1 12 ---- TOTAL ENERGY FOR 1385 -TH ITER= -78.602251414450 edel = -0.216004D-02 : SOLVER = SUBMAT + RMM3 KI= 30.088904048855 HA= 303.666307393390 XC= -23.867421753205 LO= -633.020718754235 NL= 17.397879160197 EW= 227.132798490549 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4899, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 1385) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04200 24.14 8 1 2 8 m_XC_cal_potential 0.03600 20.69 2 2 3 11 betar_dot_Psi 0.03000 17.24 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02700 15.52 36 4 5 16 evolve_WFs_in_subspace 0.01200 6.90 2 5 6 22 m_CD_softpart 0.00700 4.02 1 6 7 12 energy_eigen_values 0.00500 2.87 2 7 8 10 modified_gram_schmidt 0.00400 2.30 2 8 9 23 m_CD_hardpart 0.00100 0.57 1 9 10 25 m_CD_mix_pulay 0.00100 0.57 1 10 Total cputime of ( 1385 )-th iteration 0.17400 / 295.663 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1386 26 1 13 ---- TOTAL ENERGY FOR 1386 -TH ITER= -78.604288931521 edel = -0.203752D-02 : SOLVER = SUBMAT + RMM3 KI= 30.061278764229 HA= 303.010884299482 XC= -23.855692489853 LO= -632.338943001862 NL= 17.385385005935 EW= 227.132798490549 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4602, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 1386) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.47 8 1 2 11 betar_dot_Psi 0.03200 19.88 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 18.01 36 3 4 8 m_XC_cal_potential 0.02300 14.29 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.70 2 5 6 22 m_CD_softpart 0.00700 4.35 1 6 7 12 energy_eigen_values 0.00500 3.11 2 7 8 10 modified_gram_schmidt 0.00200 1.24 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 1386 )-th iteration 0.16100 / 295.825 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1387 26 1 14 ---- TOTAL ENERGY FOR 1387 -TH ITER= -78.604774695222 edel = -0.485764D-03 : SOLVER = SUBMAT + RMM3 KI= 30.045388581693 HA= 302.769181846224 XC= -23.849486115894 LO= -632.071290724754 NL= 17.368633226960 EW= 227.132798490549 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2454, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1388 26 1 15 ---- TOTAL ENERGY FOR 1388 -TH ITER= -78.604929969682 edel = -0.155274D-03 : SOLVER = SUBMAT + RMM3 KI= 30.038389929374 HA= 302.678613066305 XC= -23.847429148326 LO= -631.979049408846 NL= 17.371747101262 EW= 227.132798490549 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 442, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1389 26 1 16 ---- TOTAL ENERGY FOR 1389 -TH ITER= -78.605074478168 edel = -0.144508D-03 : SOLVER = SUBMAT + RMM3 KI= 30.027735730409 HA= 302.399462306658 XC= -23.843400217458 LO= -631.687736419898 NL= 17.366065631572 EW= 227.132798490549 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1390 26 1 17 ---- TOTAL ENERGY FOR 1390 -TH ITER= -78.605124137680 edel = -0.496595D-04 : SOLVER = SUBMAT + RMM3 KI= 30.029198261429 HA= 302.491099412524 XC= -23.844017880448 LO= -631.780509045084 NL= 17.366306623349 EW= 227.132798490549 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1391 26 1 18 ---- TOTAL ENERGY FOR 1391 -TH ITER= -78.605138590028 edel = -0.144523D-04 : SOLVER = SUBMAT + RMM3 KI= 30.029809885788 HA= 302.426312036474 XC= -23.844011487930 LO= -631.718096326104 NL= 17.368048811196 EW= 227.132798490549 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1392 26 1 19 ---- TOTAL ENERGY FOR 1392 -TH ITER= -78.605138946619 edel = -0.356591D-06 : SOLVER = SUBMAT + RMM3 KI= 30.029635406892 HA= 302.384952162097 XC= -23.843892423564 LO= -631.676580407273 NL= 17.367947824681 EW= 227.132798490549 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1393 26 1 20 ---- TOTAL ENERGY FOR 1393 -TH ITER= -78.605142166816 edel = -0.322020D-05 : SOLVER = SUBMAT + RMM3 KI= 30.029692786389 HA= 302.405375089226 XC= -23.843926812755 LO= -631.696984694526 NL= 17.367902974301 EW= 227.132798490549 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1394 26 1 21 ---- TOTAL ENERGY FOR 1394 -TH ITER= -78.605142782471 edel = -0.615655D-06 : SOLVER = SUBMAT + RMM3 KI= 30.029508896640 HA= 302.405566451342 XC= -23.843848708934 LO= -631.697035274008 NL= 17.367867361940 EW= 227.132798490549 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1395 26 1 22 ---- TOTAL ENERGY FOR 1395 -TH ITER= -78.605143226418 edel = -0.443947D-06 : SOLVER = SUBMAT + RMM3 KI= 30.029524737278 HA= 302.413090206570 XC= -23.843856256174 LO= -631.704546186643 NL= 17.367845782002 EW= 227.132798490549 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1396 26 1 23 ---- TOTAL ENERGY FOR 1396 -TH ITER= -78.605143331029 edel = -0.104611D-06 : SOLVER = SUBMAT + RMM3 KI= 30.029503479181 HA= 302.420399113143 XC= -23.843849899737 LO= -631.711778298426 NL= 17.367783784262 EW= 227.132798490549 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1397 26 1 24 ---- TOTAL ENERGY FOR 1397 -TH ITER= -78.605143399046 edel = -0.680179D-07 : SOLVER = SUBMAT + RMM3 KI= 30.029426564839 HA= 302.417988187684 XC= -23.843821909976 LO= -631.709281566447 NL= 17.367746834304 EW= 227.132798490549 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1398 26 1 25 ---- TOTAL ENERGY FOR 1398 -TH ITER= -78.605143436644 edel = -0.375979D-07 : SOLVER = SUBMAT + RMM3 KI= 30.029401241223 HA= 302.417007332384 XC= -23.843811662259 LO= -631.708281272180 NL= 17.367742433639 EW= 227.132798490549 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1399 26 1 26 ---- TOTAL ENERGY FOR 1399 -TH ITER= -78.605143454868 edel = -0.182238D-07 : SOLVER = SUBMAT + RMM3 KI= 30.029385574675 HA= 302.415951995646 XC= -23.843805887538 LO= -631.707215982290 NL= 17.367742354090 EW= 227.132798490549 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1400 26 1 27 ---- TOTAL ENERGY FOR 1400 -TH ITER= -78.605143471584 edel = -0.167155D-07 : SOLVER = SUBMAT + RMM3 KI= 30.029408824727 HA= 302.416350555314 XC= -23.843814103952 LO= -631.707651401775 NL= 17.367764163554 EW= 227.132798490549 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1401 26 1 28 ---- TOTAL ENERGY FOR 1401 -TH ITER= -78.605143475724 edel = -0.414003D-08 : SOLVER = SUBMAT + RMM3 KI= 30.029400856494 HA= 302.415677240727 XC= -23.843810695119 LO= -631.706968812767 NL= 17.367759444392 EW= 227.132798490549 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1402 26 1 29 ---- TOTAL ENERGY FOR 1402 -TH ITER= -78.605143478283 edel = -0.255929D-08 : SOLVER = SUBMAT + RMM3 KI= 30.029391074607 HA= 302.415351158492 XC= -23.843807083039 LO= -631.706631465388 NL= 17.367754346496 EW= 227.132798490549 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1403 26 1 30 ---- TOTAL ENERGY FOR 1403 -TH ITER= -78.605143479852 edel = -0.156909D-08 : SOLVER = SUBMAT + RMM3 KI= 30.029386923777 HA= 302.415437666525 XC= -23.843805463977 LO= -631.706711831757 NL= 17.367750735030 EW= 227.132798490549 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1569D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.938011499244D-03 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 1403 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 4 10.464350 1.802597 9.112740 -0.000066 0.000000 0.000936 0.000938 !forc 2 14 3.610920 5.407791 37.521333 0.000066 0.000000 -0.000936 0.000938 !forc 3 12 5.671131 1.802597 36.015936 -0.000255 0.000000 -0.000802 0.000842 !forc 4 2 8.404139 5.407791 10.618137 0.000255 0.000000 0.000802 0.000842 !forc 5 1 4.287592 5.407791 12.044887 0.000381 0.000000 0.000590 0.000702 !forc 6 11 9.787678 1.802597 34.589186 -0.000381 0.000000 -0.000590 0.000702 !forc 7 13 10.267020 5.407791 37.327684 -0.000000 0.000000 -0.000606 0.000606 !forc 8 3 3.808249 1.802597 9.306389 0.000000 0.000000 0.000606 0.000606 !forc 9 5 0.066426 1.802597 6.853056 -0.000245 0.000000 0.000529 0.000583 !forc 10 15 -0.218420 5.407791 39.827324 0.000245 0.000000 -0.000529 0.000583 STRESS TENSOR KI 0.0041568872 -0.0000000000 0.0000109534 -0.0000000000 0.0041642987 -0.0000000000 0.0000109534 -0.0000000000 0.0042208097 STRESS TENSOR G1 -0.0004123483 0.0000000000 -0.0000044586 0.0000000000 -0.0004107097 0.0000000000 -0.0000044586 0.0000000000 -0.0004220877 STRESS TENSOR G2 0.0002921984 -0.0000000000 0.0000029527 -0.0000000000 0.0002921264 -0.0000000000 0.0000029527 -0.0000000000 0.0002980669 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014053275 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014053275 0.0000000000 -0.0000000000 0.0000000000 -0.0014053275 STRESS TENSOR XC -0.0015254774 0.0000000000 -0.0000015059 0.0000000000 -0.0015239108 0.0000000000 -0.0000015059 0.0000000000 -0.0015293483 STRESS TENSOR LO -0.1275806795 -0.0000000000 0.0015011127 -0.0000000000 -0.1294524776 -0.0000000000 0.0015011127 -0.0000000000 0.1232461143 STRESS TENSOR HA 0.0616730788 0.0000000000 -0.0005686684 0.0000000000 0.0624568131 0.0000000000 -0.0005686684 0.0000000000 -0.0609769342 STRESS TENSOR NL 0.0050863668 -0.0000000000 -0.0000506761 0.0000000000 0.0050885633 -0.0000000000 -0.0000506761 -0.0000000000 0.0050572984 STRESS TENSOR EW 0.0581915494 0.0000000000 -0.0008887864 0.0000000000 0.0592618417 0.0000000000 -0.0008887864 0.0000000000 -0.0700215444 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000017253 0.0000000000 0.0000024294 -0.0000000000 -0.0000048717 0.0000000000 0.0000024294 0.0000000000 -0.0000036044 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000017253 0.0000000000 0.0000024294 -0.0000000000 -0.0000048717 0.0000000000 0.0000024294 0.0000000000 -0.0000036044 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.28759159 5.40779138 12.04488704 0.3041243 0.7500000 0.2583306 !ion 2 8.40413889 5.40779138 10.61813675 0.5931430 0.7500000 0.2280531 !ion 3 3.80824947 1.80259713 9.30638933 0.2698054 0.2500000 0.1996317 !ion 4 10.46435023 1.80259713 9.11274006 0.7376073 0.2500000 0.1959474 !ion 5 0.06642645 1.80259713 6.85305618 0.0062374 0.2500000 0.1468142 !ion 6 6.98031489 1.80259713 6.17189235 0.4920472 0.2500000 0.1327041 !ion 7 0.00479339 5.40779138 4.20681423 0.0012997 0.7500000 0.0901208 !ion 8 7.12605929 5.40779138 3.59850799 0.5017024 0.7500000 0.0775859 !ion 9 3.36776197 5.40779138 1.28354794 0.2370081 0.7500000 0.0277316 !ion 10 10.86886830 5.40779138 1.26343315 0.7642438 0.7500000 0.0278238 !ion 11 9.78767815 1.80259713 34.58918592 0.6958757 0.2500000 0.7416694 !ion 12 5.67113084 1.80259713 36.01593621 0.4068570 0.2500000 0.7719469 !ion 13 10.26702027 5.40779138 37.32768363 0.7301946 0.7500000 0.8003683 !ion 14 3.61091951 5.40779138 37.52133291 0.2623927 0.7500000 0.8040526 !ion 15 -0.21841997 5.40779138 39.82732437 -0.0062374 0.7500000 0.8531858 !ion 16 7.09495485 5.40779138 40.46218061 0.5079528 0.7500000 0.8672959 !ion 17 -0.15678692 1.80259713 42.47356632 -0.0012997 0.2500000 0.9098792 !ion 18 6.94921045 1.80259713 43.03556497 0.4982976 0.2500000 0.9224141 !ion 19 10.70750777 1.80259713 45.35052502 0.7629919 0.2500000 0.9722684 !ion 20 3.20640144 1.80259713 45.37063982 0.2357562 0.2500000 0.9721762 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05884586 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.002223 0.012549 0.019652 0.067240 0.078660 0.094768 ik = 2 0.026006 0.038452 0.045148 0.094630 0.095927 0.126379 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07700 3 1 2 15 m_ES_Vnonlocal_W 0.04300 8 2 3 11 betar_dot_Psi 0.03100 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02700 36 4 5 26 m_Force_term_drv_of_flmt 0.01500 1 5 6 16 evolve_WFs_in_subspace 0.01300 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00400 2 8 9 10 modified_gram_schmidt 0.00400 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 28 m_Force_term_Elocal_and_Epc 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.304124 0.750000 0.258331 4.2876 5.4078 12.0449 1 1 1 !** 2 0.593143 0.750000 0.228053 8.4041 5.4078 10.6181 1 1 1 !** 3 0.269805 0.250000 0.199632 3.8082 1.8026 9.3064 1 1 1 !** 4 0.737607 0.250000 0.195947 10.4644 1.8026 9.1127 1 1 1 !** 5 0.006237 0.250000 0.146814 0.0664 1.8026 6.8531 1 1 1 !** 6 0.492047 0.250000 0.132704 6.9803 1.8026 6.1719 1 1 1 !** 7 0.001300 0.750000 0.090121 0.0048 5.4078 4.2068 1 1 1 !** 8 0.501702 0.750000 0.077586 7.1261 5.4078 3.5985 1 1 1 !** 9 0.237008 0.750000 0.027732 3.3678 5.4078 1.2835 1 1 1 !** 10 0.764244 0.750000 0.027824 10.8689 5.4078 1.2634 1 1 1 !** 11 0.695876 0.250000 0.741669 9.7877 1.8026 34.5892 1 1 1 !** 12 0.406857 0.250000 0.771947 5.6711 1.8026 36.0159 1 1 1 !** 13 0.730195 0.750000 0.800368 10.2670 5.4078 37.3277 1 1 1 !** 14 0.262393 0.750000 0.804053 3.6109 5.4078 37.5213 1 1 1 !** 15 -0.006237 0.750000 0.853186 -0.2184 5.4078 39.8273 1 1 1 !** 16 0.507953 0.750000 0.867296 7.0950 5.4078 40.4622 1 1 1 !** 17 -0.001300 0.250000 0.909879 -0.1568 1.8026 42.4736 1 1 1 !** 18 0.498298 0.250000 0.922414 6.9492 1.8026 43.0356 1 1 1 !** 19 0.762992 0.250000 0.972268 10.7075 1.8026 45.3505 1 1 1 !** 20 0.235756 0.250000 0.972176 3.2064 1.8026 45.3706 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2272632583 0.0000000000 -0.0463075841 b_vector -0.0000000000 7.2103885029 -0.0000000000 c_vector -0.1519935207 -0.0000000000 46.6803805468 -- stress tensor obtained from iteration_unit_cell 26 -- 0.0000017253 0.0000000000 0.0000024294 -0.0000000000 -0.0000048717 0.0000000000 0.0000024294 0.0000000000 -0.0000036044 -- current cps and pos -- 4.2875915910 5.4077913772 12.0448870429 0.3041242781 0.7500000000 0.2583305912 8.4041388948 5.4077913772 10.6181367545 0.5931429910 0.7500000000 0.2280530632 3.8082494662 1.8025971257 9.3063893333 0.2698053814 0.2500000000 0.1996316924 10.4643502268 1.8025971257 9.1127400573 0.7376072800 0.2500000000 0.1959473501 0.0664264540 1.8025971257 6.8530561776 0.0062374096 0.2500000000 0.1468142491 6.9803148863 1.8025971257 6.1718923504 0.4920472000 0.2500000000 0.1327040996 0.0047933944 5.4077913772 4.2068142261 0.0012997001 0.7500000000 0.0901208251 7.1260592899 5.4077913772 3.5985079923 0.5017023807 0.7500000000 0.0775859274 3.3677619660 5.4077913772 1.2835479402 0.2370081254 0.7500000000 0.0277316337 10.8688682964 5.4077913772 1.2634331468 0.7642437712 0.7500000000 0.0278237541 9.7876781466 1.8025971257 34.5891859197 0.6958757219 0.2500000000 0.7416694088 5.6711308428 1.8025971257 36.0159362081 0.4068570090 0.2500000000 0.7719469368 10.2670202714 5.4077913772 37.3276836293 0.7301946186 0.7500000000 0.8003683076 3.6109195108 5.4077913772 37.5213329053 0.2623927200 0.7500000000 0.8040526499 -0.2184199747 5.4077913772 39.8273243691 -0.0062374096 0.7500000000 0.8531857509 7.0949548513 5.4077913772 40.4621806122 0.5079528000 0.7500000000 0.8672959004 -0.1567869151 1.8025971257 42.4735663207 -0.0012997001 0.2500000000 0.9098791749 6.9492104477 1.8025971257 43.0355649703 0.4982976193 0.2500000000 0.9224140726 10.7075077716 1.8025971257 45.3505250224 0.7629918746 0.2500000000 0.9722683663 3.2064014412 1.8025971257 45.3706398158 0.2357562288 0.2500000000 0.9721762459 -- max. stress : 0.0000048717 -- -- force acting on the unit cell -- a_vector 0.0000244335 -0.0000000000 0.0000347300 b_vector -0.0000000000 -0.0000351265 0.0000000000 c_vector 0.0001131411 0.0000000000 -0.0001686235 !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0000401201 0.0000000000 -0.0008320626 b_vector -0.0000000000 0.0015234836 -0.0000000000 c_vector -0.0027766928 -0.0000000000 -0.0126225495 max: 0.0126225495 -- new lattice -- a_vector 14.2272231382 0.0000000000 -0.0471396467 b_vector -0.0000000000 7.2119119865 -0.0000000000 c_vector -0.1547702135 -0.0000000000 46.6677579972 -- new cps and pos -- 4.2868620848 5.4089339899 12.0413732018 0.3041242781 0.7500000000 0.2583305912 8.4034818646 5.4089339899 10.6147646114 0.5931429910 0.7500000000 0.2280530632 3.8076843257 1.8029779966 9.3036449775 0.2698053814 0.2500000000 0.1996316924 10.4637765483 1.8029779966 9.1096529668 0.7376072800 0.2500000000 0.1959473501 0.0660185457 1.8029779966 6.8511978176 0.0062374096 0.2500000000 0.1468142491 6.9799266668 1.8029779966 6.1698078723 0.4920472000 0.2500000000 0.1327040996 0.0045431044 5.4089339899 4.2056755901 0.0012997001 0.7500000000 0.0901208251 7.1258237292 5.4089339899 3.5971112123 0.5017023807 0.7500000000 0.0775859274 3.3676754549 5.4089339899 1.2830006907 0.2370081254 0.7500000000 0.0277316337 10.8687603768 5.4089339899 1.2624460415 0.7642437712 0.7500000000 0.0278237541 9.7855908398 1.8029779966 34.5792451487 0.6958757219 0.2500000000 0.7416694088 5.6689710601 1.8029779966 36.0058537392 0.4068570090 0.2500000000 0.7719469368 10.2647685990 5.4089339899 37.3169733731 0.7301946186 0.7500000000 0.8003683076 3.6086763764 5.4089339899 37.5109653837 0.2623927200 0.7500000000 0.8040526499 -0.2207887592 5.4089339899 39.8165601796 -0.0062374096 0.7500000000 0.8531857509 7.0925262579 5.4089339899 40.4508104783 0.5079528000 0.7500000000 0.8672959004 -0.1593133179 1.8029779966 42.4620824071 -0.0012997001 0.2500000000 0.9098791749 6.9466291955 1.8029779966 43.0235071382 0.4982976193 0.2500000000 0.9224140726 10.7047774697 1.8029779966 45.3376176599 0.7629918746 0.2500000000 0.9722683663 3.2036925478 1.8029779966 45.3581723090 0.2357562288 0.2500000000 0.9721762459 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4416 -0.0000 0.0004 14.2272 -0.0000 -0.1548 0.0000 0.8712 0.0000 0.0000 7.2119 -0.0000 0.0015 0.0000 0.1346 -0.0471 -0.0000 46.6678 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.22730 a2= 7.21191 a3= 46.66801 a.u. a = 90.00000 b = 90.37986 g = 90.00000 deg. axis angle 18.73596 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4416 -0.0000 0.0004 14.2272 -0.0000 -0.1548 0.0000 0.8712 0.0000 0.0000 7.2119 -0.0000 0.0015 0.0000 0.1346 -0.0471 -0.0000 46.6678 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.286862085 5.408933990 12.041373202 0.000000000 2 8.403481865 5.408933990 10.614764611 0.000000000 3 3.807684326 1.802977997 9.303644977 0.000000000 4 10.463776548 1.802977997 9.109652967 0.000000000 5 0.066018546 1.802977997 6.851197818 0.000000000 6 6.979926667 1.802977997 6.169807872 0.000000000 7 0.004543104 5.408933990 4.205675590 0.000000000 8 7.125823729 5.408933990 3.597111212 0.000000000 9 3.367675455 5.408933990 1.283000691 0.000000000 10 10.868760377 5.408933990 1.262446041 0.000000000 11 9.785590840 1.802977997 34.579245149 0.000000000 12 5.668971060 1.802977997 36.005853739 0.000000000 13 10.264768599 5.408933990 37.316973373 0.000000000 14 3.608676376 5.408933990 37.510965384 0.000000000 15 -0.220788759 5.408933990 39.816560180 0.000000000 16 7.092526258 5.408933990 40.450810478 0.000000000 17 -0.159313318 1.802977997 42.462082407 0.000000000 18 6.946629195 1.802977997 43.023507138 0.000000000 19 10.704777470 1.802977997 45.337617660 0.000000000 20 3.203692548 1.802977997 45.358172309 0.000000000 === Symmetrized internal coordinates === 1 0.304124278 0.750000000 0.258330591 2 0.593142991 0.750000000 0.228053063 3 0.269805381 0.250000000 0.199631692 4 0.737607280 0.250000000 0.195947350 5 0.006237410 0.250000000 0.146814249 6 0.492047200 0.250000000 0.132704100 7 0.001299700 0.750000000 0.090120825 8 0.501702381 0.750000000 0.077585927 9 0.237008125 0.750000000 0.027731634 10 0.764243771 0.750000000 0.027823754 11 0.695875722 0.250000000 0.741669409 12 0.406857009 0.250000000 0.771946937 13 0.730194619 0.750000000 0.800368308 14 0.262392720 0.750000000 0.804052650 15 -0.006237410 0.750000000 0.853185751 16 0.507952800 0.750000000 0.867295900 17 -0.001299700 0.250000000 0.909879175 18 0.498297619 0.250000000 0.922414073 19 0.762991875 0.250000000 0.972268366 20 0.235756229 0.250000000 0.972176246 === Lattice parameters === a ,b ,c = 14.22730123 7.21191199 46.66801464 Bohr alpha,beta,gamma = 90.00000000 90.37985636 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 3.6060 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 -0.0000 -0.0000 1.0000 -0.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 3.6060 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 60 KNXP,KNYP,KNZP = 19 10 60 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 60 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5193 41383 41383 !pwBS kgp_reduced = 41383 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 41383 !kgp = 41383 !kgp_reduced = 41383 !|| ista_kngp, iend_kngp = 1, 2070, mp_kngp = 2070, kngp = 41383 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 634 n_rGpv = 19 10 60 mmdim = 38 20 120 !pwBS: g_list size = 38 20 120 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 52154752 51689088 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 59100032 59100224 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3267 0.0670 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1089 0.0670 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5198 5198 6473 !# JJT(=sum(iba)) = 10348 MEAN GRV = 3.99972849 !# pwbs kg_gamma = 0 ! iba( 1) = 5150, nbase( 5150, 1) = 6473 ! iba( 2) = 5198, nbase( 5198, 2) = 5877 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2070, mp_kgpm = 2070, kgpm = 41383 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5150 <> !|| ik = 2 iba( 2) = 5198 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.001994008716 !PP TOTAL ENERGY CORRECTION FROM PS = -0.1994008716D-02 alf = 2.166667 aamin = 13.000000 ! kg = 41383 newldg = 13761 Ewald sum = 0.226982466375D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.85500 1 1 2 8 m_XC_cal_potential 0.08900 4 2 3 15 m_ES_Vnonlocal_W 0.04300 8 3 4 11 betar_dot_Psi 0.03600 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03100 42 5 6 2 m_PP_vanderbilt_type 0.01700 2 6 7 26 m_Force_term_drv_of_flmt 0.01500 1 7 8 16 evolve_WFs_in_subspace 0.01300 2 8 9 4 m_PP_local_part 0.01000 1 9 10 12 energy_eigen_values 0.00900 4 10 11 10 modified_gram_schmidt 0.00700 4 11 12 22 m_CD_softpart 0.00700 1 12 13 25 m_CD_mix_pulay 0.00100 1 13 14 28 m_Force_term_Elocal_and_Epc 0.00100 1 14 15 30 m_CD_wd_chgq 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 1404 27 1 1 ---- TOTAL ENERGY FOR 1404 -TH ITER= -48.226798073650 edel = 0.303783D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.630919636550 HA= 232.570368071000 XC= -21.888861981496 LO= -554.894409666924 NL= 17.372719492611 EW= 226.982466374610 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 882, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 1404) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06300 24.23 6 1 2 17 decide_correction_vector 0.05600 21.54 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 16.54 54 3 4 20 prepare_Hloc_phi 0.03900 15.00 6 4 5 15 m_ES_Vnonlocal_W 0.03600 13.85 8 5 6 8 m_XC_cal_potential 0.02300 8.85 2 6 7 11 betar_dot_Psi 0.02200 8.46 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.77 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.62 6 9 10 22 m_CD_softpart 0.00700 2.69 1 10 Total cputime of ( 1404 )-th iteration 0.26000 / 299.923 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1405 27 1 2 ---- TOTAL ENERGY FOR 1405 -TH ITER= -76.215117065244 edel = -0.279883D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.684166244388 HA= 317.891982987532 XC= -24.238914836651 LO= -650.244819098380 NL= 20.710001263256 EW= 226.982466374610 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 66, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1406 27 1 3 ---- TOTAL ENERGY FOR 1406 -TH ITER= -77.851730457881 edel = -0.163661D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.611128593981 HA= 317.975464027882 XC= -24.369056568017 LO= -649.721928628607 NL= 19.670195742271 EW= 226.982466374610 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1407 27 1 4 ---- TOTAL ENERGY FOR 1407 -TH ITER= -78.215653931852 edel = -0.363923D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.184181854541 HA= 316.353348431033 XC= -24.266007677385 LO= -647.381166642835 NL= 18.911523728183 EW= 226.982466374610 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 1407) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06200 22.46 6 1 2 17 decide_correction_vector 0.05600 20.29 6 2 3 20 prepare_Hloc_phi 0.03900 14.13 6 3 4 13 m_ES_WF_in_Rspace(1) 0.03800 13.77 54 4 5 15 m_ES_Vnonlocal_W 0.03700 13.41 8 5 6 8 m_XC_cal_potential 0.03600 13.04 2 6 7 11 betar_dot_Psi 0.02300 8.33 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.43 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.35 6 9 10 22 m_CD_softpart 0.01100 3.99 1 10 Total cputime of ( 1407 )-th iteration 0.27600 / 300.718 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1408 27 1 5 ---- TOTAL ENERGY FOR 1408 -TH ITER= -78.422354487599 edel = -0.206701D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.309176339672 HA= 313.180988466905 XC= -23.952677518654 LO= -642.570121709598 NL= 17.627813559466 EW= 226.982466374610 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 1408) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06100 23.28 6 1 2 17 decide_correction_vector 0.05600 21.37 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 16.41 54 3 4 20 prepare_Hloc_phi 0.04000 15.27 6 4 5 15 m_ES_Vnonlocal_W 0.03600 13.74 8 5 6 11 betar_dot_Psi 0.02400 9.16 10 6 7 8 m_XC_cal_potential 0.02400 9.16 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.73 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.20 6 9 10 22 m_CD_softpart 0.00800 3.05 1 10 Total cputime of ( 1408 )-th iteration 0.26200 / 300.980 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1409 27 1 6 ---- TOTAL ENERGY FOR 1409 -TH ITER= -78.454996591872 edel = -0.326421D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.335122062380 HA= 312.438957852689 XC= -23.959554495074 LO= -641.868689024582 NL= 17.616700638106 EW= 226.982466374610 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1410 27 1 7 ---- TOTAL ENERGY FOR 1410 -TH ITER= -78.531815845098 edel = -0.768193D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.291633628700 HA= 309.442533683866 XC= -23.944943653571 LO= -638.798143922372 NL= 17.494638043669 EW= 226.982466374610 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1411 27 1 8 ---- TOTAL ENERGY FOR 1411 -TH ITER= -78.552181680058 edel = -0.203658D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.208854519274 HA= 308.380194324007 XC= -23.914755498954 LO= -637.629305688152 NL= 17.420364289157 EW= 226.982466374610 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 448, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1412 27 1 9 ---- TOTAL ENERGY FOR 1412 -TH ITER= -78.589999392175 edel = -0.378177D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.126051717974 HA= 305.327229182570 XC= -23.882802597931 LO= -634.551996374747 NL= 17.409052305349 EW= 226.982466374610 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1043, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1413 27 1 10 ---- TOTAL ENERGY FOR 1413 -TH ITER= -78.595237084438 edel = -0.523769D-02 : SOLVER = SUBMAT + PKOSUGI KI= 30.106239101534 HA= 304.573597771000 XC= -23.875670857358 LO= -633.779754233021 NL= 17.397884758796 EW= 226.982466374610 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3530, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1414 27 1 11 ---- TOTAL ENERGY FOR 1414 -TH ITER= -78.599016878047 edel = -0.377979D-02 : SOLVER = SUBMAT + RMM3 KI= 30.102646390317 HA= 304.153520501506 XC= -23.872731541169 LO= -633.363622802756 NL= 17.398704199444 EW= 226.982466374610 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3551, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 1414) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03400 21.12 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02700 16.77 36 2 3 8 m_XC_cal_potential 0.02400 14.91 2 3 4 11 betar_dot_Psi 0.02300 14.29 10 4 5 10 modified_gram_schmidt 0.01500 9.32 2 5 6 16 evolve_WFs_in_subspace 0.01500 9.32 2 6 7 22 m_CD_softpart 0.00700 4.35 1 7 8 12 energy_eigen_values 0.00600 3.73 2 8 9 25 m_CD_mix_pulay 0.00100 0.62 1 9 Total cputime of ( 1414 )-th iteration 0.16100 / 302.445 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1415 27 1 12 ---- TOTAL ENERGY FOR 1415 -TH ITER= -78.600534198234 edel = -0.151732D-02 : SOLVER = SUBMAT + RMM3 KI= 30.100824413731 HA= 303.858403848489 XC= -23.871990830369 LO= -633.070099288623 NL= 17.399861283928 EW= 226.982466374610 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3027, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1416 27 1 13 ---- TOTAL ENERGY FOR 1416 -TH ITER= -78.602133157602 edel = -0.159896D-02 : SOLVER = SUBMAT + RMM3 KI= 30.076302741410 HA= 303.209662938273 XC= -23.861429023609 LO= -632.416806336813 NL= 17.407670148527 EW= 226.982466374610 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4358, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1417 27 1 14 ---- TOTAL ENERGY FOR 1417 -TH ITER= -78.603364352632 edel = -0.123120D-02 : SOLVER = SUBMAT + RMM3 KI= 30.054537427103 HA= 302.784426987145 XC= -23.852736775379 LO= -631.961678172000 NL= 17.389619805888 EW= 226.982466374610 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3341, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1418 27 1 15 ---- TOTAL ENERGY FOR 1418 -TH ITER= -78.604245416874 edel = -0.881064D-03 : SOLVER = SUBMAT + RMM3 KI= 30.055580141281 HA= 302.997831990986 XC= -23.853613219120 LO= -632.167467661788 NL= 17.380956957156 EW= 226.982466374610 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3357, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1419 27 1 16 ---- TOTAL ENERGY FOR 1419 -TH ITER= -78.604867043069 edel = -0.621626D-03 : SOLVER = SUBMAT + RMM3 KI= 30.040901521418 HA= 302.498960881759 XC= -23.848102957019 LO= -631.648731395352 NL= 17.369638531514 EW= 226.982466374610 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1420 27 1 17 ---- TOTAL ENERGY FOR 1420 -TH ITER= -78.605087511270 edel = -0.220468D-03 : SOLVER = SUBMAT + RMM3 KI= 30.034254794832 HA= 302.379600830284 XC= -23.846045017048 LO= -631.522270581319 NL= 17.366906087371 EW= 226.982466374610 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1421 27 1 18 ---- TOTAL ENERGY FOR 1421 -TH ITER= -78.605119605601 edel = -0.320943D-04 : SOLVER = SUBMAT + RMM3 KI= 30.029802320762 HA= 302.274168375830 XC= -23.844259416425 LO= -631.412642824367 NL= 17.365345563988 EW= 226.982466374610 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1422 27 1 19 ---- TOTAL ENERGY FOR 1422 -TH ITER= -78.605135506409 edel = -0.159008D-04 : SOLVER = SUBMAT + RMM3 KI= 30.030412413352 HA= 302.259457473309 XC= -23.844214752037 LO= -631.401422711067 NL= 17.368165695424 EW= 226.982466374610 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1423 27 1 20 ---- TOTAL ENERGY FOR 1423 -TH ITER= -78.605135196249 edel = 0.310160D-06 : SOLVER = SUBMAT + RMM3 KI= 30.029188029770 HA= 302.225295060450 XC= -23.843693047591 LO= -631.365894317570 NL= 17.367502704082 EW= 226.982466374610 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1424 27 1 21 ---- TOTAL ENERGY FOR 1424 -TH ITER= -78.605141609957 edel = -0.641371D-05 : SOLVER = SUBMAT + RMM3 KI= 30.030146633762 HA= 302.252265628533 XC= -23.844111658937 LO= -631.393838516336 NL= 17.367929928412 EW= 226.982466374610 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1425 27 1 22 ---- TOTAL ENERGY FOR 1425 -TH ITER= -78.605142618020 edel = -0.100806D-05 : SOLVER = SUBMAT + RMM3 KI= 30.030106358357 HA= 302.256201438437 XC= -23.844075795310 LO= -631.397691125545 NL= 17.367850131431 EW= 226.982466374610 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1426 27 1 23 ---- TOTAL ENERGY FOR 1426 -TH ITER= -78.605143228863 edel = -0.610843D-06 : SOLVER = SUBMAT + RMM3 KI= 30.030018262839 HA= 302.262185849266 XC= -23.844041345541 LO= -631.403547474156 NL= 17.367775104119 EW= 226.982466374610 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1427 27 1 24 ---- TOTAL ENERGY FOR 1427 -TH ITER= -78.605143580203 edel = -0.351340D-06 : SOLVER = SUBMAT + RMM3 KI= 30.029946638063 HA= 302.266471122987 XC= -23.844018983783 LO= -631.407737446480 NL= 17.367728714401 EW= 226.982466374610 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1428 27 1 25 ---- TOTAL ENERGY FOR 1428 -TH ITER= -78.605143727491 edel = -0.147288D-06 : SOLVER = SUBMAT + RMM3 KI= 30.029860549200 HA= 302.266983823003 XC= -23.843983032668 LO= -631.408180845655 NL= 17.367709404019 EW= 226.982466374610 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1429 27 1 26 ---- TOTAL ENERGY FOR 1429 -TH ITER= -78.605143759961 edel = -0.324703D-07 : SOLVER = SUBMAT + RMM3 KI= 30.029824156125 HA= 302.266883237131 XC= -23.843966808165 LO= -631.408066491783 NL= 17.367715772121 EW= 226.982466374610 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1430 27 1 27 ---- TOTAL ENERGY FOR 1430 -TH ITER= -78.605143794926 edel = -0.349644D-07 : SOLVER = SUBMAT + RMM3 KI= 30.029820481137 HA= 302.266304687089 XC= -23.843964466831 LO= -631.407476013430 NL= 17.367705142499 EW= 226.982466374610 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1431 27 1 28 ---- TOTAL ENERGY FOR 1431 -TH ITER= -78.605143810849 edel = -0.159232D-07 : SOLVER = SUBMAT + RMM3 KI= 30.029855071173 HA= 302.265691267077 XC= -23.843977702828 LO= -631.406905839156 NL= 17.367727018274 EW= 226.982466374610 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1432 27 1 29 ---- TOTAL ENERGY FOR 1432 -TH ITER= -78.605143821748 edel = -0.108993D-07 : SOLVER = SUBMAT + RMM3 KI= 30.029839357189 HA= 302.265577147643 XC= -23.843970086787 LO= -631.406770605597 NL= 17.367713991193 EW= 226.982466374610 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1433 27 1 30 ---- TOTAL ENERGY FOR 1433 -TH ITER= -78.605143835718 edel = -0.139695D-07 : SOLVER = SUBMAT + RMM3 KI= 30.029834270547 HA= 302.265651919201 XC= -23.843967666902 LO= -631.406840803518 NL= 17.367712070344 EW= 226.982466374610 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1434 27 1 31 ---- TOTAL ENERGY FOR 1434 -TH ITER= -78.605143845047 edel = -0.932968D-08 : SOLVER = SUBMAT + RMM3 KI= 30.029838924234 HA= 302.265726925618 XC= -23.843969335112 LO= -631.406920235151 NL= 17.367713500753 EW= 226.982466374610 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1435 27 1 32 ---- TOTAL ENERGY FOR 1435 -TH ITER= -78.605143846407 edel = -0.136011D-08 : SOLVER = SUBMAT + RMM3 KI= 30.029837703666 HA= 302.265621456157 XC= -23.843968893793 LO= -631.406811950893 NL= 17.367711463847 EW= 226.982466374610 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1360D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 1435 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 4 10.463777 1.802978 9.109653 -0.000074 0.000000 0.001004 0.001007 !forc 2 14 3.608676 5.408934 37.510965 0.000074 0.000000 -0.001004 0.001007 !forc 3 12 5.668971 1.802978 36.005854 -0.000282 0.000000 -0.000822 0.000869 !forc 4 2 8.403482 5.408934 10.614765 0.000282 0.000000 0.000822 0.000869 !forc 5 1 4.286862 5.408934 12.041373 0.000414 0.000000 0.000604 0.000732 !forc 6 11 9.785591 1.802978 34.579245 -0.000414 0.000000 -0.000604 0.000732 !forc 7 13 10.264769 5.408934 37.316973 -0.000009 0.000000 -0.000647 0.000647 !forc 8 3 3.807684 1.802978 9.303645 0.000009 0.000000 0.000647 0.000647 !forc 9 5 0.066019 1.802978 6.851198 -0.000271 0.000000 0.000506 0.000574 !forc 10 15 -0.220789 5.408934 39.816560 0.000271 0.000000 -0.000506 0.000574 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 41383 newldg = 13761 Ewald sum = 0.226798132830D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 1435) >> no id subroutine name time(sec) r(%) count no(2) 1 8 m_XC_cal_potential 0.03600 16.29 3 1 2 15 m_ES_Vnonlocal_W 0.03500 15.84 8 2 3 13 m_ES_WF_in_Rspace(1) 0.03100 14.03 42 3 4 11 betar_dot_Psi 0.03000 13.57 12 4 5 10 modified_gram_schmidt 0.02600 11.76 4 5 6 26 m_Force_term_drv_of_flmt 0.01600 7.24 1 6 7 16 evolve_WFs_in_subspace 0.01500 6.79 2 7 8 12 energy_eigen_values 0.01000 4.52 4 8 9 22 m_CD_softpart 0.00700 3.17 1 9 10 25 m_CD_mix_pulay 0.00100 0.45 1 10 Total cputime of ( 1435 )-th iteration 0.22100 / 305.897 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1436 27 2 1 ---- TOTAL ENERGY FOR 1436 -TH ITER= -78.605166650418 edel = -0.228040D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.027604219287 HA= 302.078846942854 XC= -23.843009013354 LO= -631.033719811833 NL= 17.366978182568 EW= 226.798132830061 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 1436) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06200 23.85 6 1 2 17 decide_correction_vector 0.05600 21.54 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 16.54 54 3 4 20 prepare_Hloc_phi 0.03900 15.00 6 4 5 15 m_ES_Vnonlocal_W 0.03500 13.46 8 5 6 11 betar_dot_Psi 0.02500 9.62 10 6 7 8 m_XC_cal_potential 0.02400 9.23 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.77 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.62 6 9 10 22 m_CD_softpart 0.00700 2.69 1 10 Total cputime of ( 1436 )-th iteration 0.26000 / 306.157 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1437 27 2 2 ---- TOTAL ENERGY FOR 1437 -TH ITER= -78.605166703231 edel = -0.528132D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.027497906865 HA= 302.071708857541 XC= -23.842975825777 LO= -631.026558935774 NL= 17.367028463853 EW= 226.798132830061 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1438 27 2 3 ---- TOTAL ENERGY FOR 1438 -TH ITER= -78.605166853225 edel = -0.149994D-06 : SOLVER = SUBMAT + RMM3 KI= 30.027533498262 HA= 302.074659933424 XC= -23.842994969960 LO= -631.029550846920 NL= 17.367052701909 EW= 226.798132830061 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 8 Subroutines ( 1438) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03400 21.25 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03000 18.75 36 2 3 8 m_XC_cal_potential 0.02400 15.00 2 3 4 11 betar_dot_Psi 0.02400 15.00 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.38 2 5 6 10 modified_gram_schmidt 0.01300 8.12 2 6 7 22 m_CD_softpart 0.00700 4.38 1 7 8 12 energy_eigen_values 0.00600 3.75 2 8 Total cputime of ( 1438 )-th iteration 0.16000 / 306.577 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1439 27 2 4 ---- TOTAL ENERGY FOR 1439 -TH ITER= -78.605166942938 edel = -0.897133D-07 : SOLVER = SUBMAT + RMM3 KI= 30.027556887607 HA= 302.077494863973 XC= -23.843003521905 LO= -631.032410378300 NL= 17.367062375626 EW= 226.798132830061 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1440 27 2 5 ---- TOTAL ENERGY FOR 1440 -TH ITER= -78.605167006870 edel = -0.639321D-07 : SOLVER = SUBMAT + RMM3 KI= 30.027607955731 HA= 302.083043314622 XC= -23.843024357086 LO= -631.038017159580 NL= 17.367090409383 EW= 226.798132830061 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1441 27 2 6 ---- TOTAL ENERGY FOR 1441 -TH ITER= -78.605167009500 edel = -0.263020D-08 : SOLVER = SUBMAT + RMM3 KI= 30.027604960384 HA= 302.083157241470 XC= -23.843021873676 LO= -631.038133219278 NL= 17.367093051538 EW= 226.798132830061 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1442 27 2 7 ---- TOTAL ENERGY FOR 1442 -TH ITER= -78.605167009804 edel = -0.303658D-09 : SOLVER = SUBMAT + RMM3 KI= 30.027605073367 HA= 302.083259066234 XC= -23.843021565253 LO= -631.038238797973 NL= 17.367096383759 EW= 226.798132830061 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.3037D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.846152279758D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 1442 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 4 10.463517 1.802978 9.113168 -0.000025 0.000000 0.000846 0.000846 !forc 2 14 3.608936 5.408934 37.507450 0.000025 0.000000 -0.000846 0.000846 !forc 3 12 5.667985 1.802978 36.002978 -0.000242 0.000000 -0.000810 0.000846 !forc 4 2 8.404468 5.408934 10.617641 0.000242 0.000000 0.000810 0.000846 !forc 5 1 4.288311 5.408934 12.043486 0.000333 0.000000 0.000603 0.000689 !forc 6 11 9.784142 1.802978 34.577133 -0.000333 0.000000 -0.000603 0.000689 !forc 7 5 0.065071 1.802978 6.852970 -0.000200 0.000000 0.000558 0.000592 !forc 8 15 -0.219842 5.408934 39.814788 0.000200 0.000000 -0.000558 0.000592 !forc 9 3 3.807716 1.802978 9.305911 -0.000000 0.000000 0.000569 0.000569 !forc 10 13 10.264737 5.408934 37.314708 0.000000 0.000000 -0.000569 0.000569 STRESS TENSOR KI 0.0041572258 0.0000000000 0.0000110614 0.0000000000 0.0041638117 -0.0000000000 0.0000110614 -0.0000000000 0.0042209963 STRESS TENSOR G1 -0.0004124154 -0.0000000000 -0.0000044602 -0.0000000000 -0.0004107608 0.0000000000 -0.0000044602 0.0000000000 -0.0004221658 STRESS TENSOR G2 0.0002922397 0.0000000000 0.0000029543 0.0000000000 0.0002921563 -0.0000000000 0.0000029543 -0.0000000000 0.0002981159 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014053480 -0.0000000000 0.0000000000 -0.0000000000 -0.0014053480 0.0000000000 0.0000000000 0.0000000000 -0.0014053480 STRESS TENSOR XC -0.0015255238 -0.0000000000 -0.0000015060 -0.0000000000 -0.0015239525 0.0000000000 -0.0000015060 0.0000000000 -0.0015293980 STRESS TENSOR LO -0.1274486647 -0.0000000000 0.0015148810 -0.0000000000 -0.1293210021 0.0000000000 0.0015148810 0.0000000000 0.1231137714 STRESS TENSOR HA 0.0616076424 0.0000000000 -0.0005752750 0.0000000000 0.0623911226 -0.0000000000 -0.0005752750 -0.0000000000 -0.0609110539 STRESS TENSOR NL 0.0050864629 0.0000000000 -0.0000507144 0.0000000000 0.0050887870 -0.0000000000 -0.0000507144 -0.0000000000 0.0050573706 STRESS TENSOR EW 0.0581244977 0.0000000000 -0.0008960492 0.0000000000 0.0591958742 -0.0000000000 -0.0008960492 -0.0000000000 -0.0699554584 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000016404 -0.0000000000 0.0000023978 -0.0000000000 -0.0000053591 0.0000000000 0.0000023978 0.0000000000 -0.0000037720 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000016404 -0.0000000000 0.0000023978 -0.0000000000 -0.0000053591 0.0000000000 0.0000023978 0.0000000000 -0.0000037720 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.28831127 5.40893399 12.04348551 0.3042266 0.7500000 0.2583760 !ion 2 8.40446833 5.40893399 10.61764063 0.5932130 0.7500000 0.2281148 !ion 3 3.80771576 1.80297800 9.30591079 0.2698081 0.2500000 0.1996802 !ion 4 10.46351685 1.80297800 9.11316849 0.7375898 0.2500000 0.1960227 !ion 5 0.06507130 1.80297800 6.85297030 0.0061712 0.2500000 0.1468522 !ion 6 6.97978772 1.80297800 6.17090307 0.4920377 0.2500000 0.1327276 !ion 7 0.00472435 5.40893399 4.20707649 0.0013128 0.7500000 0.0901509 !ion 8 7.12604305 5.40893399 3.59836219 0.5017181 0.7500000 0.0776127 !ion 9 3.36762027 5.40893399 1.28304289 0.2370043 0.7500000 0.0277325 !ion 10 10.86837623 5.40893399 1.26240533 0.7642168 0.7500000 0.0278229 !ion 11 9.78414165 1.80297800 34.57713284 0.6957734 0.2500000 0.7416240 !ion 12 5.66798459 1.80297800 36.00297772 0.4067870 0.2500000 0.7718852 !ion 13 10.26473717 5.40893399 37.31470756 0.7301919 0.7500000 0.8003198 !ion 14 3.60893608 5.40893399 37.50744986 0.2624102 0.7500000 0.8039773 !ion 15 -0.21984151 5.40893399 39.81478770 -0.0061712 0.7500000 0.8531478 !ion 16 7.09266520 5.40893399 40.44971528 0.5079623 0.7500000 0.8672724 !ion 17 -0.15949456 1.80297800 42.46068151 -0.0013128 0.2500000 0.9098491 !ion 18 6.94640987 1.80297800 43.02225616 0.4982819 0.2500000 0.9223873 !ion 19 10.70483265 1.80297800 45.33757546 0.7629957 0.2500000 0.9722675 !ion 20 3.20407670 1.80297800 45.35821302 0.2357832 0.2500000 0.9721771 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05032858 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.002257 0.012596 0.019695 0.067265 0.078680 0.094789 ik = 2 0.026037 0.038493 0.045182 0.094614 0.095904 0.125727 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 10 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07700 3 1 2 15 m_ES_Vnonlocal_W 0.03600 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02500 36 3 4 11 betar_dot_Psi 0.02300 10 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01500 2 6 7 10 modified_gram_schmidt 0.01400 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00400 2 9 10 23 m_CD_hardpart 0.00100 1 10 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.304227 0.750000 0.258376 4.2883 5.4089 12.0435 1 1 1 !** 2 0.593213 0.750000 0.228115 8.4045 5.4089 10.6176 1 1 1 !** 3 0.269808 0.250000 0.199680 3.8077 1.8030 9.3059 1 1 1 !** 4 0.737590 0.250000 0.196023 10.4635 1.8030 9.1132 1 1 1 !** 5 0.006171 0.250000 0.146852 0.0651 1.8030 6.8530 1 1 1 !** 6 0.492038 0.250000 0.132728 6.9798 1.8030 6.1709 1 1 1 !** 7 0.001313 0.750000 0.090151 0.0047 5.4089 4.2071 1 1 1 !** 8 0.501718 0.750000 0.077613 7.1260 5.4089 3.5984 1 1 1 !** 9 0.237004 0.750000 0.027733 3.3676 5.4089 1.2830 1 1 1 !** 10 0.764217 0.750000 0.027823 10.8684 5.4089 1.2624 1 1 1 !** 11 0.695773 0.250000 0.741624 9.7841 1.8030 34.5771 1 1 1 !** 12 0.406787 0.250000 0.771885 5.6680 1.8030 36.0030 1 1 1 !** 13 0.730192 0.750000 0.800320 10.2647 5.4089 37.3147 1 1 1 !** 14 0.262410 0.750000 0.803977 3.6089 5.4089 37.5074 1 1 1 !** 15 -0.006171 0.750000 0.853148 -0.2198 5.4089 39.8148 1 1 1 !** 16 0.507962 0.750000 0.867272 7.0927 5.4089 40.4497 1 1 1 !** 17 -0.001313 0.250000 0.909849 -0.1595 1.8030 42.4607 1 1 1 !** 18 0.498282 0.250000 0.922387 6.9464 1.8030 43.0223 1 1 1 !** 19 0.762996 0.250000 0.972267 10.7048 1.8030 45.3376 1 1 1 !** 20 0.235783 0.250000 0.972177 3.2041 1.8030 45.3582 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2272231382 0.0000000000 -0.0471396467 b_vector -0.0000000000 7.2119119865 -0.0000000000 c_vector -0.1547702135 -0.0000000000 46.6677579972 -- stress tensor obtained from iteration_unit_cell 27 -- 0.0000016404 -0.0000000000 0.0000023978 -0.0000000000 -0.0000053591 0.0000000000 0.0000023978 0.0000000000 -0.0000037720 -- current cps and pos -- 4.2883112717 5.4089339899 12.0434855108 0.3042266317 0.7500000000 0.2583759573 8.4044683342 5.4089339899 10.6176406283 0.5932129990 0.7500000000 0.2281147614 3.8077157586 1.8029779966 9.3059107939 0.2698081190 0.2500000000 0.1996802472 10.4635168492 1.8029779966 9.1131684891 0.7375898457 0.2500000000 0.1960226633 0.0650712966 1.8029779966 6.8529703007 0.0061712420 0.2500000000 0.1468521631 6.9797877216 1.8029779966 6.1709030704 0.4920376890 0.2500000000 0.1327275579 0.0047243486 5.4089339899 4.2070764896 0.0013127661 0.7500000000 0.0901508569 7.1260430523 5.4089339899 3.5983621893 0.5017180883 0.7500000000 0.0776127493 3.3676202725 5.4089339899 1.2830428905 0.2370042566 0.7500000000 0.0277325340 10.8683762286 5.4089339899 1.2624053339 0.7642167605 0.7500000000 0.0278228545 9.7841416529 1.8029779966 34.5771328398 0.6957733683 0.2500000000 0.7416240427 5.6679845904 1.8029779966 36.0029777222 0.4067870010 0.2500000000 0.7718852386 10.2647371661 5.4089339899 37.3147075566 0.7301918810 0.7500000000 0.8003197528 3.6089360755 5.4089339899 37.5074498615 0.2624101543 0.7500000000 0.8039773367 -0.2198415101 5.4089339899 39.8147876965 -0.0061712420 0.7500000000 0.8531478369 7.0926652030 5.4089339899 40.4497152801 0.5079623110 0.7500000000 0.8672724421 -0.1594945621 1.8029779966 42.4606815077 -0.0013127661 0.2500000000 0.9098491431 6.9464098724 1.8029779966 43.0222561612 0.4982819117 0.2500000000 0.9223872507 10.7048326521 1.8029779966 45.3375754600 0.7629957434 0.2500000000 0.9722674660 3.2040766961 1.8029779966 45.3582130167 0.2357832395 0.2500000000 0.9721771455 -- max. stress : 0.0000053591 -- -- force acting on the unit cell -- a_vector 0.0000232249 -0.0000000000 0.0000342917 b_vector -0.0000000000 -0.0000386495 0.0000000000 c_vector 0.0001116456 0.0000000000 -0.0001764034 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0000388913 0.0000000000 -0.0008843308 b_vector -0.0000000000 0.0016147413 -0.0000000000 c_vector -0.0029509090 -0.0000000000 -0.0133383531 max: 0.0133383531 -- new lattice -- a_vector 14.2271842468 0.0000000000 -0.0480239775 b_vector -0.0000000000 7.2135267279 -0.0000000000 c_vector -0.1577211225 -0.0000000000 46.6544196442 -- new cps and pos -- 4.2875369960 5.4101450459 12.0397701640 0.3042266317 0.7500000000 0.2583759573 8.4037721175 5.4101450459 10.6140733565 0.5932129990 0.7500000000 0.2281147614 3.8071160272 1.8033816820 9.3030087887 0.2698081190 0.2500000000 0.1996802472 10.4629097183 1.8033816820 9.1099015961 0.7375898457 0.2500000000 0.1960226633 0.0646377093 1.8033816820 6.8510060773 0.0061712420 0.2500000000 0.1468521631 6.9793769187 1.8033816820 6.1686975793 0.4920376890 0.2500000000 0.1327275579 0.0044582706 5.4101450459 4.2058728647 0.0013127661 0.7500000000 0.0901508569 7.1257945116 5.4101450459 3.5968832783 0.5017180883 0.7500000000 0.0776127493 3.3675292189 5.4101450459 1.2824633940 0.2370042566 0.7500000000 0.0277325340 10.8682644045 5.4101450459 1.2613584024 0.7642167605 0.7500000000 0.0278228545 9.7819261283 1.8033816820 34.5666255026 0.6957733683 0.2500000000 0.7416240427 5.6656910068 1.8033816820 35.9923223101 0.4067870010 0.2500000000 0.7718852386 10.2623470972 5.4101450459 37.3033868780 0.7301918810 0.7500000000 0.8003197528 3.6065534060 5.4101450459 37.4964940705 0.2624101543 0.7500000000 0.8039773367 -0.2223588317 5.4101450459 39.8034135668 -0.0061712420 0.7500000000 0.8531478369 7.0900862056 5.4101450459 40.4376980874 0.5079623110 0.7500000000 0.8672724421 -0.1621793931 1.8033816820 42.4485467795 -0.0013127661 0.2500000000 0.9098491431 6.9436686127 1.8033816820 43.0095123884 0.4982819117 0.2500000000 0.9223872507 10.7019339054 1.8033816820 45.3239322726 0.7629957434 0.2500000000 0.9722674660 3.2011987199 1.8033816820 45.3450372643 0.2357832395 0.2500000000 0.9721771455 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4416 -0.0000 0.0005 14.2272 -0.0000 -0.1577 0.0000 0.8710 0.0000 0.0000 7.2135 -0.0000 0.0015 0.0000 0.1347 -0.0480 -0.0000 46.6544 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.22727 a2= 7.21353 a3= 46.65469 a.u. a = 90.00000 b = 90.38710 g = 90.00000 deg. axis angle 18.73916 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4416 -0.0000 0.0005 14.2272 -0.0000 -0.1577 0.0000 0.8710 0.0000 0.0000 7.2135 -0.0000 0.0015 0.0000 0.1347 -0.0480 -0.0000 46.6544 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.287536996 5.410145046 12.039770164 0.000000000 2 8.403772117 5.410145046 10.614073357 0.000000000 3 3.807116027 1.803381682 9.303008789 0.000000000 4 10.462909718 1.803381682 9.109901596 0.000000000 5 0.064637709 1.803381682 6.851006077 0.000000000 6 6.979376919 1.803381682 6.168697579 0.000000000 7 0.004458271 5.410145046 4.205872865 0.000000000 8 7.125794512 5.410145046 3.596883278 0.000000000 9 3.367529219 5.410145046 1.282463394 0.000000000 10 10.868264404 5.410145046 1.261358402 0.000000000 11 9.781926128 1.803381682 34.566625503 0.000000000 12 5.665691007 1.803381682 35.992322310 0.000000000 13 10.262347097 5.410145046 37.303386878 0.000000000 14 3.606553406 5.410145046 37.496494071 0.000000000 15 -0.222358832 5.410145046 39.803413567 0.000000000 16 7.090086206 5.410145046 40.437698087 0.000000000 17 -0.162179393 1.803381682 42.448546779 0.000000000 18 6.943668613 1.803381682 43.009512388 0.000000000 19 10.701933905 1.803381682 45.323932273 0.000000000 20 3.201198720 1.803381682 45.345037264 0.000000000 === Symmetrized internal coordinates === 1 0.304226632 0.750000000 0.258375957 2 0.593212999 0.750000000 0.228114761 3 0.269808119 0.250000000 0.199680247 4 0.737589846 0.250000000 0.196022663 5 0.006171242 0.250000000 0.146852163 6 0.492037689 0.250000000 0.132727558 7 0.001312766 0.750000000 0.090150857 8 0.501718088 0.750000000 0.077612749 9 0.237004257 0.750000000 0.027732534 10 0.764216761 0.750000000 0.027822855 11 0.695773368 0.250000000 0.741624043 12 0.406787001 0.250000000 0.771885239 13 0.730191881 0.750000000 0.800319753 14 0.262410154 0.750000000 0.803977337 15 -0.006171242 0.750000000 0.853147837 16 0.507962311 0.750000000 0.867272442 17 -0.001312766 0.250000000 0.909849143 18 0.498281912 0.250000000 0.922387251 19 0.762995743 0.250000000 0.972267466 20 0.235783239 0.250000000 0.972177145 === Lattice parameters === a ,b ,c = 14.22726530 7.21352673 46.65468624 Bohr alpha,beta,gamma = 90.00000000 90.38709648 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 3.6068 0.0000 1.0000 0.0000 0.5000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 -0.0000 -0.0000 1.0000 -0.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 3.6068 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 60 KNXP,KNYP,KNZP = 19 10 60 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 60 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5193 41375 41375 !pwBS kgp_reduced = 41375 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 41375 !kgp = 41375 !kgp_reduced = 41375 !|| ista_kngp, iend_kngp = 1, 2069, mp_kngp = 2069, kngp = 41375 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 633 n_rGpv = 19 10 60 mmdim = 38 20 120 !pwBS: g_list size = 38 20 120 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 51392768 59981632 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 52154944 61556288 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3266 0.0670 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1089 0.0670 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5198 5198 6471 !# JJT(=sum(iba)) = 10346 MEAN GRV = 3.99964345 !# pwbs kg_gamma = 0 ! iba( 1) = 5148, nbase( 5148, 1) = 6471 ! iba( 2) = 5198, nbase( 5198, 2) = 5877 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2069, mp_kgpm = 2069, kgpm = 41375 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5148 <> !|| ik = 2 iba( 2) = 5198 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.001994138606 !PP TOTAL ENERGY CORRECTION FROM PS = -0.1994138606D-02 alf = 2.166667 aamin = 13.000000 ! kg = 41375 newldg = 13759 Ewald sum = 0.226639167169D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 13 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.88300 1 1 2 8 m_XC_cal_potential 0.08900 4 2 3 15 m_ES_Vnonlocal_W 0.03600 8 3 4 13 m_ES_WF_in_Rspace(1) 0.03000 42 4 5 11 betar_dot_Psi 0.03000 12 5 6 2 m_PP_vanderbilt_type 0.01700 2 6 7 10 modified_gram_schmidt 0.01600 4 7 8 26 m_Force_term_drv_of_flmt 0.01600 1 8 9 16 evolve_WFs_in_subspace 0.01500 2 9 10 4 m_PP_local_part 0.01100 1 10 11 12 energy_eigen_values 0.01000 4 11 12 22 m_CD_softpart 0.00700 1 12 13 23 m_CD_hardpart 0.00100 1 13 <> ---- iteration(total, unitcell, ionic, elelctronic) = 1443 28 1 1 ---- TOTAL ENERGY FOR 1443 -TH ITER= -48.314576025802 edel = 0.302906D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.515414719418 HA= 232.562707242085 XC= -21.874572440446 LO= -554.578742259632 NL= 17.422032649481 EW= 226.639167169436 PC= 0.000000000000 EN= -0.000583106146 PHYSICALLY CORRECT ENERGY = -48.314284472730 ### Warning(4202): Number of <> = 809, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 1443) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.31 6 1 2 17 decide_correction_vector 0.05500 21.15 6 2 3 15 m_ES_Vnonlocal_W 0.04300 16.54 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04200 16.15 54 4 5 20 prepare_Hloc_phi 0.03800 14.62 6 5 6 11 betar_dot_Psi 0.03000 11.54 10 6 7 8 m_XC_cal_potential 0.02400 9.23 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.38 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.69 6 9 10 22 m_CD_softpart 0.00700 2.69 1 10 Total cputime of ( 1443 )-th iteration 0.26000 / 308.572 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1444 28 1 2 ---- TOTAL ENERGY FOR 1444 -TH ITER= -76.133957802773 edel = -0.278194D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.698529908529 HA= 318.623395530458 XC= -24.231029588285 LO= -650.657318746450 NL= 20.793297923540 EW= 226.639167169436 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 91, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1445 28 1 3 ---- TOTAL ENERGY FOR 1445 -TH ITER= -77.837252217248 edel = -0.170329D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.625772830563 HA= 317.015923034086 XC= -24.360614967953 LO= -648.435077854788 NL= 19.677577571409 EW= 226.639167169436 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1446 28 1 4 ---- TOTAL ENERGY FOR 1446 -TH ITER= -78.215985324392 edel = -0.378733D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.187296857168 HA= 315.752787983881 XC= -24.263513700144 LO= -646.447842901427 NL= 18.916119266692 EW= 226.639167169436 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1447 28 1 5 ---- TOTAL ENERGY FOR 1447 -TH ITER= -78.418710539744 edel = -0.202725D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.304205518562 HA= 312.874171903175 XC= -23.950131811026 LO= -641.913545903202 NL= 17.627422583310 EW= 226.639167169436 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1448 28 1 6 ---- TOTAL ENERGY FOR 1448 -TH ITER= -78.454297036874 edel = -0.355865D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.339571554037 HA= 312.101979542493 XC= -23.960829143787 LO= -641.199521778360 NL= 17.625335619307 EW= 226.639167169436 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1449 28 1 7 ---- TOTAL ENERGY FOR 1449 -TH ITER= -78.531259243699 edel = -0.769622D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.293688800313 HA= 309.117923982264 XC= -23.945369951188 LO= -638.135668377899 NL= 17.498999133375 EW= 226.639167169436 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1450 28 1 8 ---- TOTAL ENERGY FOR 1450 -TH ITER= -78.551603789804 edel = -0.203445D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.211800385926 HA= 308.071151604180 XC= -23.915657610197 LO= -636.983196960048 NL= 17.425131620900 EW= 226.639167169436 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 361, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1451 28 1 9 ---- TOTAL ENERGY FOR 1451 -TH ITER= -78.589228636482 edel = -0.376248D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.128959398295 HA= 305.086166275999 XC= -23.883761388976 LO= -633.973285050374 NL= 17.413524959138 EW= 226.639167169436 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 986, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1452 28 1 10 ---- TOTAL ENERGY FOR 1452 -TH ITER= -78.594765242240 edel = -0.553661D-02 : SOLVER = SUBMAT + PKOSUGI KI= 30.109666753035 HA= 304.321637368752 XC= -23.876850387110 LO= -633.191214569643 NL= 17.402828423290 EW= 226.639167169436 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3478, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 1452) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06600 24.09 6 1 2 17 decide_correction_vector 0.06100 22.26 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04500 16.42 54 3 4 15 m_ES_Vnonlocal_W 0.04400 16.06 8 4 5 20 prepare_Hloc_phi 0.03800 13.87 6 5 6 11 betar_dot_Psi 0.03100 11.31 10 6 7 8 m_XC_cal_potential 0.02400 8.76 2 7 8 16 evolve_WFs_in_subspace 0.01200 4.38 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.01 6 9 10 22 m_CD_softpart 0.00700 2.55 1 10 Total cputime of ( 1452 )-th iteration 0.27400 / 310.932 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1453 28 1 11 ---- TOTAL ENERGY FOR 1453 -TH ITER= -78.598637331521 edel = -0.387209D-02 : SOLVER = SUBMAT + RMM3 KI= 30.102412446272 HA= 303.860341034209 XC= -23.872414592585 LO= -632.726302465346 NL= 17.398159076494 EW= 226.639167169436 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3365, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 1453) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.47 8 1 2 11 betar_dot_Psi 0.03100 19.25 10 2 3 13 m_ES_WF_in_Rspace(1) 0.03000 18.63 36 3 4 8 m_XC_cal_potential 0.02300 14.29 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.70 2 5 6 22 m_CD_softpart 0.00700 4.35 1 6 7 12 energy_eigen_values 0.00600 3.73 2 7 8 10 modified_gram_schmidt 0.00200 1.24 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 1453 )-th iteration 0.16100 / 311.093 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1454 28 1 12 ---- TOTAL ENERGY FOR 1454 -TH ITER= -78.600267010074 edel = -0.162968D-02 : SOLVER = SUBMAT + RMM3 KI= 30.100862311801 HA= 303.568715995964 XC= -23.871828963621 LO= -632.437481920623 NL= 17.400298396969 EW= 226.639167169436 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3299, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1455 28 1 13 ---- TOTAL ENERGY FOR 1455 -TH ITER= -78.602343656124 edel = -0.207665D-02 : SOLVER = SUBMAT + RMM3 KI= 30.075507159375 HA= 302.880715040834 XC= -23.861088261154 LO= -631.743393383328 NL= 17.406748618713 EW= 226.639167169436 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4579, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1456 28 1 14 ---- TOTAL ENERGY FOR 1456 -TH ITER= -78.603694598440 edel = -0.135094D-02 : SOLVER = SUBMAT + RMM3 KI= 30.055492687591 HA= 302.455149614262 XC= -23.853034052781 LO= -631.290786985280 NL= 17.390316968331 EW= 226.639167169436 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3189, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1457 28 1 15 ---- TOTAL ENERGY FOR 1457 -TH ITER= -78.604228266841 edel = -0.533668D-03 : SOLVER = SUBMAT + RMM3 KI= 30.056132874380 HA= 302.669036068324 XC= -23.853666031364 LO= -631.497399079295 NL= 17.382500731677 EW= 226.639167169436 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3205, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1458 28 1 16 ---- TOTAL ENERGY FOR 1458 -TH ITER= -78.604916380479 edel = -0.688114D-03 : SOLVER = SUBMAT + RMM3 KI= 30.037862810197 HA= 302.145884140552 XC= -23.846833895691 LO= -630.949851991693 NL= 17.368855386722 EW= 226.639167169436 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1459 28 1 17 ---- TOTAL ENERGY FOR 1459 -TH ITER= -78.605100709664 edel = -0.184329D-03 : SOLVER = SUBMAT + RMM3 KI= 30.031272161193 HA= 301.997797767068 XC= -23.844784276629 LO= -630.794317779686 NL= 17.365764248953 EW= 226.639167169436 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1460 28 1 18 ---- TOTAL ENERGY FOR 1460 -TH ITER= -78.605118099450 edel = -0.173898D-04 : SOLVER = SUBMAT + RMM3 KI= 30.027423582213 HA= 301.902964390007 XC= -23.843266576435 LO= -630.696032191834 NL= 17.364625527162 EW= 226.639167169436 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1461 28 1 19 ---- TOTAL ENERGY FOR 1461 -TH ITER= -78.605138092175 edel = -0.199927D-04 : SOLVER = SUBMAT + RMM3 KI= 30.028363714579 HA= 301.906201158012 XC= -23.843384938391 LO= -630.703142798937 NL= 17.367657603127 EW= 226.639167169436 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1462 28 1 20 ---- TOTAL ENERGY FOR 1462 -TH ITER= -78.605137440977 edel = 0.651198D-06 : SOLVER = SUBMAT + RMM3 KI= 30.027391094536 HA= 301.884434590142 XC= -23.842940164323 LO= -630.680228373332 NL= 17.367038242565 EW= 226.639167169436 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1463 28 1 21 ---- TOTAL ENERGY FOR 1463 -TH ITER= -78.605144499787 edel = -0.705881D-05 : SOLVER = SUBMAT + RMM3 KI= 30.028311273654 HA= 301.913394508393 XC= -23.843327183485 LO= -630.710130139642 NL= 17.367439871857 EW= 226.639167169436 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1464 28 1 22 ---- TOTAL ENERGY FOR 1464 -TH ITER= -78.605145461402 edel = -0.961615D-06 : SOLVER = SUBMAT + RMM3 KI= 30.028348567522 HA= 301.919798997630 XC= -23.843317540056 LO= -630.716551503690 NL= 17.367408847757 EW= 226.639167169436 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1465 28 1 23 ---- TOTAL ENERGY FOR 1465 -TH ITER= -78.605146028638 edel = -0.567236D-06 : SOLVER = SUBMAT + RMM3 KI= 30.028208801240 HA= 301.924546763005 XC= -23.843263237024 LO= -630.721111603279 NL= 17.367306077985 EW= 226.639167169436 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1466 28 1 24 ---- TOTAL ENERGY FOR 1466 -TH ITER= -78.605146311703 edel = -0.283065D-06 : SOLVER = SUBMAT + RMM3 KI= 30.028082717520 HA= 301.926495604975 XC= -23.843220409964 LO= -630.722907360774 NL= 17.367235967104 EW= 226.639167169436 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 1466) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04200 24.71 8 1 2 8 m_XC_cal_potential 0.03200 18.82 2 2 3 11 betar_dot_Psi 0.03100 18.24 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02600 15.29 36 4 5 16 evolve_WFs_in_subspace 0.01300 7.65 2 5 6 22 m_CD_softpart 0.00700 4.12 1 6 7 12 energy_eigen_values 0.00600 3.53 2 7 8 10 modified_gram_schmidt 0.00300 1.76 2 8 9 25 m_CD_mix_pulay 0.00200 1.18 1 9 Total cputime of ( 1466 )-th iteration 0.17000 / 313.201 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1467 28 1 25 ---- TOTAL ENERGY FOR 1467 -TH ITER= -78.605146446030 edel = -0.134327D-06 : SOLVER = SUBMAT + RMM3 KI= 30.027930678296 HA= 301.924090721395 XC= -23.843159186565 LO= -630.720362624824 NL= 17.367186796232 EW= 226.639167169436 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1468 28 1 26 ---- TOTAL ENERGY FOR 1468 -TH ITER= -78.605146480490 edel = -0.344601D-07 : SOLVER = SUBMAT + RMM3 KI= 30.027943124709 HA= 301.924734024535 XC= -23.843162668840 LO= -630.721041519770 NL= 17.367213389440 EW= 226.639167169436 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1469 28 1 27 ---- TOTAL ENERGY FOR 1469 -TH ITER= -78.605146520271 edel = -0.397808D-07 : SOLVER = SUBMAT + RMM3 KI= 30.027979680184 HA= 301.925242962036 XC= -23.843174601838 LO= -630.721589886085 NL= 17.367228155996 EW= 226.639167169436 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1470 28 1 28 ---- TOTAL ENERGY FOR 1470 -TH ITER= -78.605146542225 edel = -0.219541D-07 : SOLVER = SUBMAT + RMM3 KI= 30.028017657716 HA= 301.925017503743 XC= -23.843188701998 LO= -630.721412562362 NL= 17.367252391240 EW= 226.639167169436 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1471 28 1 29 ---- TOTAL ENERGY FOR 1471 -TH ITER= -78.605146550046 edel = -0.782093D-08 : SOLVER = SUBMAT + RMM3 KI= 30.027998867056 HA= 301.924645574225 XC= -23.843180931512 LO= -630.721013710773 NL= 17.367236481521 EW= 226.639167169436 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1472 28 1 30 ---- TOTAL ENERGY FOR 1472 -TH ITER= -78.605146554432 edel = -0.438598D-08 : SOLVER = SUBMAT + RMM3 KI= 30.027995869941 HA= 301.924569033994 XC= -23.843179622244 LO= -630.720928868088 NL= 17.367229862530 EW= 226.639167169436 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1473 28 1 31 ---- TOTAL ENERGY FOR 1473 -TH ITER= -78.605146555964 edel = -0.153182D-08 : SOLVER = SUBMAT + RMM3 KI= 30.027992814357 HA= 301.924542216175 XC= -23.843178248970 LO= -630.720896232495 NL= 17.367225725534 EW= 226.639167169436 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1532D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.921769381018D-03 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 1473 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 4 10.462910 1.803382 9.109902 -0.000036 0.000000 0.000921 0.000922 !forc 2 14 3.606553 5.410145 37.496494 0.000036 0.000000 -0.000921 0.000922 !forc 3 12 5.665691 1.803382 35.992322 -0.000280 0.000000 -0.000830 0.000876 !forc 4 2 8.403772 5.410145 10.614073 0.000280 0.000000 0.000830 0.000876 !forc 5 1 4.287537 5.410145 12.039770 0.000362 0.000000 0.000616 0.000714 !forc 6 11 9.781926 1.803382 34.566626 -0.000362 0.000000 -0.000616 0.000714 !forc 7 13 10.262347 5.410145 37.303387 -0.000002 0.000000 -0.000613 0.000613 !forc 8 3 3.807116 1.803382 9.303009 0.000002 0.000000 0.000613 0.000613 !forc 9 5 0.064638 1.803382 6.851006 -0.000225 0.000000 0.000534 0.000579 !forc 10 15 -0.222359 5.410145 39.803414 0.000225 0.000000 -0.000534 0.000579 STRESS TENSOR KI 0.0041575185 0.0000000000 0.0000112295 -0.0000000000 0.0041636414 -0.0000000000 0.0000112295 -0.0000000000 0.0042218528 STRESS TENSOR G1 -0.0004124309 0.0000000000 -0.0000044587 0.0000000000 -0.0004107793 0.0000000000 -0.0000044587 0.0000000000 -0.0004222252 STRESS TENSOR G2 0.0002922488 -0.0000000000 0.0000029526 -0.0000000000 0.0002921687 -0.0000000000 0.0000029526 -0.0000000000 0.0002981557 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014054474 0.0000000000 -0.0000000000 0.0000000000 -0.0014054474 0.0000000000 -0.0000000000 0.0000000000 -0.0014054474 STRESS TENSOR XC -0.0015256294 0.0000000000 -0.0000015061 0.0000000000 -0.0015240580 0.0000000000 -0.0000015061 0.0000000000 -0.0015295169 STRESS TENSOR LO -0.1273934067 -0.0000000000 0.0015289025 -0.0000000000 -0.1292624718 -0.0000000000 0.0015289025 -0.0000000000 0.1230576646 STRESS TENSOR HA 0.0615790548 0.0000000000 -0.0005824714 0.0000000000 0.0623618246 0.0000000000 -0.0005824714 0.0000000000 -0.0608823079 STRESS TENSOR NL 0.0050870616 0.0000000000 -0.0000505163 0.0000000000 0.0050889805 -0.0000000000 -0.0000505163 -0.0000000000 0.0050576143 STRESS TENSOR EW 0.0580972223 0.0000000000 -0.0009029682 0.0000000000 0.0591661321 0.0000000000 -0.0009029682 0.0000000000 -0.0699285563 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000018211 -0.0000000000 0.0000026700 -0.0000000000 -0.0000059512 0.0000000000 0.0000026700 0.0000000000 -0.0000032494 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000018211 -0.0000000000 0.0000026700 -0.0000000000 -0.0000059512 0.0000000000 0.0000026700 0.0000000000 -0.0000032494 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.28753700 5.41014505 12.03977016 0.3042266 0.7500000 0.2583760 !ion 2 8.40377212 5.41014505 10.61407336 0.5932130 0.7500000 0.2281148 !ion 3 3.80711603 1.80338168 9.30300879 0.2698081 0.2500000 0.1996802 !ion 4 10.46290972 1.80338168 9.10990160 0.7375898 0.2500000 0.1960227 !ion 5 0.06463771 1.80338168 6.85100608 0.0061712 0.2500000 0.1468522 !ion 6 6.97937692 1.80338168 6.16869758 0.4920377 0.2500000 0.1327276 !ion 7 0.00445827 5.41014505 4.20587286 0.0013128 0.7500000 0.0901509 !ion 8 7.12579451 5.41014505 3.59688328 0.5017181 0.7500000 0.0776127 !ion 9 3.36752922 5.41014505 1.28246339 0.2370043 0.7500000 0.0277325 !ion 10 10.86826440 5.41014505 1.26135840 0.7642168 0.7500000 0.0278229 !ion 11 9.78192613 1.80338168 34.56662550 0.6957734 0.2500000 0.7416240 !ion 12 5.66569101 1.80338168 35.99232231 0.4067870 0.2500000 0.7718852 !ion 13 10.26234710 5.41014505 37.30338688 0.7301919 0.7500000 0.8003198 !ion 14 3.60655341 5.41014505 37.49649407 0.2624102 0.7500000 0.8039773 !ion 15 -0.22235883 5.41014505 39.80341357 -0.0061712 0.7500000 0.8531478 !ion 16 7.09008621 5.41014505 40.43769809 0.5079623 0.7500000 0.8672724 !ion 17 -0.16217939 1.80338168 42.44854678 -0.0013128 0.2500000 0.9098491 !ion 18 6.94366861 1.80338168 43.00951239 0.4982819 0.2500000 0.9223873 !ion 19 10.70193391 1.80338168 45.32393227 0.7629957 0.2500000 0.9722675 !ion 20 3.20119872 1.80338168 45.34503726 0.2357832 0.2500000 0.9721771 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05060802 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.002264 0.012625 0.019739 0.067294 0.078726 0.094826 ik = 2 0.026061 0.038533 0.045218 0.094611 0.095882 0.125774 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.04200 8 2 3 11 betar_dot_Psi 0.03200 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02900 36 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01200 2 6 7 10 modified_gram_schmidt 0.01100 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00600 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 30 m_CD_wd_chgq 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.304227 0.750000 0.258376 4.2875 5.4101 12.0398 1 1 1 !** 2 0.593213 0.750000 0.228115 8.4038 5.4101 10.6141 1 1 1 !** 3 0.269808 0.250000 0.199680 3.8071 1.8034 9.3030 1 1 1 !** 4 0.737590 0.250000 0.196023 10.4629 1.8034 9.1099 1 1 1 !** 5 0.006171 0.250000 0.146852 0.0646 1.8034 6.8510 1 1 1 !** 6 0.492038 0.250000 0.132728 6.9794 1.8034 6.1687 1 1 1 !** 7 0.001313 0.750000 0.090151 0.0045 5.4101 4.2059 1 1 1 !** 8 0.501718 0.750000 0.077613 7.1258 5.4101 3.5969 1 1 1 !** 9 0.237004 0.750000 0.027733 3.3675 5.4101 1.2825 1 1 1 !** 10 0.764217 0.750000 0.027823 10.8683 5.4101 1.2614 1 1 1 !** 11 0.695773 0.250000 0.741624 9.7819 1.8034 34.5666 1 1 1 !** 12 0.406787 0.250000 0.771885 5.6657 1.8034 35.9923 1 1 1 !** 13 0.730192 0.750000 0.800320 10.2623 5.4101 37.3034 1 1 1 !** 14 0.262410 0.750000 0.803977 3.6066 5.4101 37.4965 1 1 1 !** 15 -0.006171 0.750000 0.853148 -0.2224 5.4101 39.8034 1 1 1 !** 16 0.507962 0.750000 0.867272 7.0901 5.4101 40.4377 1 1 1 !** 17 -0.001313 0.250000 0.909849 -0.1622 1.8034 42.4485 1 1 1 !** 18 0.498282 0.250000 0.922387 6.9437 1.8034 43.0095 1 1 1 !** 19 0.762996 0.250000 0.972267 10.7019 1.8034 45.3239 1 1 1 !** 20 0.235783 0.250000 0.972177 3.2012 1.8034 45.3450 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2271842468 0.0000000000 -0.0480239775 b_vector -0.0000000000 7.2135267279 -0.0000000000 c_vector -0.1577211225 -0.0000000000 46.6544196442 -- stress tensor obtained from iteration_unit_cell 28 -- 0.0000018211 -0.0000000000 0.0000026700 -0.0000000000 -0.0000059512 0.0000000000 0.0000026700 0.0000000000 -0.0000032494 -- current cps and pos -- 4.2875369960 5.4101450459 12.0397701640 0.3042266317 0.7500000000 0.2583759573 8.4037721175 5.4101450459 10.6140733565 0.5932129990 0.7500000000 0.2281147614 3.8071160272 1.8033816820 9.3030087887 0.2698081190 0.2500000000 0.1996802472 10.4629097183 1.8033816820 9.1099015961 0.7375898457 0.2500000000 0.1960226633 0.0646377093 1.8033816820 6.8510060773 0.0061712420 0.2500000000 0.1468521631 6.9793769187 1.8033816820 6.1686975793 0.4920376890 0.2500000000 0.1327275579 0.0044582706 5.4101450459 4.2058728647 0.0013127661 0.7500000000 0.0901508569 7.1257945116 5.4101450459 3.5968832783 0.5017180883 0.7500000000 0.0776127493 3.3675292189 5.4101450459 1.2824633940 0.2370042566 0.7500000000 0.0277325340 10.8682644045 5.4101450459 1.2613584024 0.7642167605 0.7500000000 0.0278228545 9.7819261283 1.8033816820 34.5666255026 0.6957733683 0.2500000000 0.7416240427 5.6656910068 1.8033816820 35.9923223101 0.4067870010 0.2500000000 0.7718852386 10.2623470972 5.4101450459 37.3033868780 0.7301918810 0.7500000000 0.8003197528 3.6065534060 5.4101450459 37.4964940705 0.2624101543 0.7500000000 0.8039773367 -0.2223588317 5.4101450459 39.8034135668 -0.0061712420 0.7500000000 0.8531478369 7.0900862056 5.4101450459 40.4376980874 0.5079623110 0.7500000000 0.8672724421 -0.1621793931 1.8033816820 42.4485467795 -0.0013127661 0.2500000000 0.9098491431 6.9436686127 1.8033816820 43.0095123884 0.4982819117 0.2500000000 0.9223872507 10.7019339054 1.8033816820 45.3239322726 0.7629957434 0.2500000000 0.9722674660 3.2011987199 1.8033816820 45.3450372643 0.2357832395 0.2500000000 0.9721771455 -- max. stress : 0.0000059512 -- -- force acting on the unit cell -- a_vector 0.0000257812 -0.0000000000 0.0000381425 b_vector -0.0000000000 -0.0000429288 0.0000000000 c_vector 0.0001242796 0.0000000000 -0.0001520194 !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0000117259 -0.0000000000 -0.0006700031 b_vector -0.0000000000 0.0012518910 -0.0000000000 c_vector -0.0022393161 -0.0000000000 -0.0109922209 max: 0.0109922209 -- new lattice -- a_vector 14.2271725209 0.0000000000 -0.0486939806 b_vector -0.0000000000 7.2147786189 -0.0000000000 c_vector -0.1599604386 -0.0000000000 46.6434274233 -- new cps and pos -- 4.2869548432 5.4110839641 12.0367262057 0.3042266317 0.7500000000 0.2583759573 8.4032543405 5.4110839641 10.6111684142 0.5932129990 0.7500000000 0.2281147614 3.8066657162 1.8036946547 9.3006330870 0.2698081190 0.2500000000 0.1996802472 10.4624621127 1.8036946547 9.1072526843 0.7375898457 0.2500000000 0.1960226633 0.0643087885 1.8036946547 6.8493877112 0.0061712420 0.2500000000 0.1468521631 6.9790739301 1.8036946547 6.1669089419 0.4920376890 0.2500000000 0.1327275579 0.0042563789 5.4110839641 4.2048810270 0.0013127661 0.7500000000 0.0901508569 7.1256148290 5.4110839641 3.5956939891 0.5017180883 0.7500000000 0.0776127493 3.3674643379 5.4110839641 1.2819997583 0.2370042566 0.7500000000 0.0277325340 10.8681931392 5.4110839641 1.2605405399 0.7642167605 0.7500000000 0.0278228545 9.7802572391 1.8036946547 34.5580072371 0.6957733683 0.2500000000 0.7416240427 5.6639577418 1.8036946547 35.9835650286 0.4067870010 0.2500000000 0.7718852386 10.2605463661 5.4110839641 37.2941003557 0.7301918810 0.7500000000 0.8003197528 3.6047499696 5.4110839641 37.4874807585 0.2624101543 0.7500000000 0.8039773367 -0.2242692271 5.4110839641 39.7940397121 -0.0061712420 0.7500000000 0.8531478369 7.0881381522 5.4110839641 40.4278245009 0.5079623110 0.7500000000 0.8672724421 -0.1642168175 1.8036946547 42.4385463963 -0.0013127661 0.2500000000 0.9098491431 6.9415972533 1.8036946547 42.9990394536 0.4982819117 0.2500000000 0.9223872507 10.6997477444 1.8036946547 45.3127336844 0.7629957434 0.2500000000 0.9722674660 3.1990189431 1.8036946547 45.3341929029 0.2357832395 0.2500000000 0.9721771455 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4416 -0.0000 0.0005 14.2272 -0.0000 -0.1600 0.0000 0.8709 0.0000 0.0000 7.2148 -0.0000 0.0015 0.0000 0.1347 -0.0487 -0.0000 46.6434 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.22726 a2= 7.21478 a3= 46.64370 a.u. a = 90.00000 b = 90.39259 g = 90.00000 deg. axis angle 18.74194 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4416 -0.0000 0.0005 14.2272 -0.0000 -0.1600 0.0000 0.8709 0.0000 0.0000 7.2148 -0.0000 0.0015 0.0000 0.1347 -0.0487 -0.0000 46.6434 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.286954843 5.411083964 12.036726206 0.000000000 2 8.403254340 5.411083964 10.611168414 0.000000000 3 3.806665716 1.803694655 9.300633087 0.000000000 4 10.462462113 1.803694655 9.107252684 0.000000000 5 0.064308788 1.803694655 6.849387711 0.000000000 6 6.979073930 1.803694655 6.166908942 0.000000000 7 0.004256379 5.411083964 4.204881027 0.000000000 8 7.125614829 5.411083964 3.595693989 0.000000000 9 3.367464338 5.411083964 1.281999758 0.000000000 10 10.868193139 5.411083964 1.260540540 0.000000000 11 9.780257239 1.803694655 34.558007237 0.000000000 12 5.663957742 1.803694655 35.983565029 0.000000000 13 10.260546366 5.411083964 37.294100356 0.000000000 14 3.604749970 5.411083964 37.487480758 0.000000000 15 -0.224269227 5.411083964 39.794039712 0.000000000 16 7.088138152 5.411083964 40.427824501 0.000000000 17 -0.164216818 1.803694655 42.438546396 0.000000000 18 6.941597253 1.803694655 42.999039454 0.000000000 19 10.699747744 1.803694655 45.312733684 0.000000000 20 3.199018943 1.803694655 45.334192903 0.000000000 === Symmetrized internal coordinates === 1 0.304226632 0.750000000 0.258375957 2 0.593212999 0.750000000 0.228114761 3 0.269808119 0.250000000 0.199680247 4 0.737589846 0.250000000 0.196022663 5 0.006171242 0.250000000 0.146852163 6 0.492037689 0.250000000 0.132727558 7 0.001312766 0.750000000 0.090150857 8 0.501718088 0.750000000 0.077612749 9 0.237004257 0.750000000 0.027732534 10 0.764216761 0.750000000 0.027822855 11 0.695773368 0.250000000 0.741624043 12 0.406787001 0.250000000 0.771885239 13 0.730191881 0.750000000 0.800319753 14 0.262410154 0.750000000 0.803977337 15 -0.006171242 0.750000000 0.853147837 16 0.507962311 0.750000000 0.867272442 17 -0.001312766 0.250000000 0.909849143 18 0.498281912 0.250000000 0.922387251 19 0.762995743 0.250000000 0.972267466 20 0.235783239 0.250000000 0.972177145 === Lattice parameters === a ,b ,c = 14.22725585 7.21477862 46.64370171 Bohr alpha,beta,gamma = 90.00000000 90.39259119 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 3.6074 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 -0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 -0.0000 -0.0000 1.0000 -0.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 3.6074 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 60 KNXP,KNYP,KNZP = 19 10 60 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 60 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5193 41359 41359 !pwBS kgp_reduced = 41359 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 41359 !kgp = 41359 !kgp_reduced = 41359 !|| ista_kngp, iend_kngp = 1, 2068, mp_kngp = 2068, kngp = 41359 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 634 n_rGpv = 19 10 60 mmdim = 38 20 120 !pwBS: g_list size = 38 20 120 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 72365632 51397952 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 69911168 69966912 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3266 0.0670 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1089 0.0670 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5200 5200 6471 !# JJT(=sum(iba)) = 10348 MEAN GRV = 3.99973812 !# pwbs kg_gamma = 0 ! iba( 1) = 5148, nbase( 5148, 1) = 6471 ! iba( 2) = 5200, nbase( 5200, 2) = 5877 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2068, mp_kgpm = 2068, kgpm = 41359 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5148 <> !|| ik = 2 iba( 2) = 5200 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.001994264750 !PP TOTAL ENERGY CORRECTION FROM PS = -0.1994264750D-02 alf = 2.166667 aamin = 13.000000 ! kg = 41359 newldg = 13759 Ewald sum = 0.226510941595D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.87900 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 15 m_ES_Vnonlocal_W 0.04200 8 3 4 11 betar_dot_Psi 0.03900 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03400 42 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 10 modified_gram_schmidt 0.01300 4 8 9 16 evolve_WFs_in_subspace 0.01200 2 9 10 12 energy_eigen_values 0.01200 4 10 11 4 m_PP_local_part 0.01000 1 11 12 22 m_CD_softpart 0.00700 1 12 13 25 m_CD_mix_pulay 0.00100 1 13 14 6 m_IS_structure_factor 0.00100 1 14 15 30 m_CD_wd_chgq 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 1474 29 1 1 ---- TOTAL ENERGY FOR 1474 -TH ITER= -47.040891101681 edel = 0.315643D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.604066637081 HA= 225.679914036744 XC= -21.809902366789 LO= -546.508773587395 NL= 17.483239478643 EW= 226.510941595048 PC= 0.000000000000 EN= -0.000376895012 PHYSICALLY CORRECT ENERGY = -47.040702654175 ### Warning(4202): Number of <> = 902, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 1474) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06000 22.99 6 1 2 17 decide_correction_vector 0.05300 20.31 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 16.48 54 3 4 15 m_ES_Vnonlocal_W 0.04300 16.48 8 4 5 20 prepare_Hloc_phi 0.03900 14.94 6 5 6 11 betar_dot_Psi 0.02900 11.11 10 6 7 8 m_XC_cal_potential 0.02300 8.81 2 7 8 16 evolve_WFs_in_subspace 0.01300 4.98 2 8 9 22 m_CD_softpart 0.00800 3.07 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.30 6 10 Total cputime of ( 1474 )-th iteration 0.26100 / 315.692 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1475 29 1 2 ---- TOTAL ENERGY FOR 1475 -TH ITER= -76.120320208639 edel = -0.290794D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.582475900952 HA= 321.553312630974 XC= -24.238628813666 LO= -653.326533023435 NL= 20.798111501488 EW= 226.510941595048 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 54, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 1475) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06800 24.82 6 1 2 17 decide_correction_vector 0.05700 20.80 6 2 3 15 m_ES_Vnonlocal_W 0.04500 16.42 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04200 15.33 54 4 5 20 prepare_Hloc_phi 0.04000 14.60 6 5 6 11 betar_dot_Psi 0.03000 10.95 10 6 7 8 m_XC_cal_potential 0.02200 8.03 2 7 8 16 evolve_WFs_in_subspace 0.01200 4.38 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.01 6 9 10 22 m_CD_softpart 0.00800 2.92 1 10 Total cputime of ( 1475 )-th iteration 0.27400 / 315.967 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1476 29 1 3 ---- TOTAL ENERGY FOR 1476 -TH ITER= -77.779978879553 edel = -0.165966D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.617464810385 HA= 319.263842338624 XC= -24.377301251686 LO= -650.500218145415 NL= 19.705291773491 EW= 226.510941595048 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 1476) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06000 22.99 6 1 2 17 decide_correction_vector 0.05300 20.31 6 2 3 15 m_ES_Vnonlocal_W 0.04400 16.86 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04300 16.48 54 4 5 20 prepare_Hloc_phi 0.03800 14.56 6 5 6 11 betar_dot_Psi 0.02900 11.11 10 6 7 8 m_XC_cal_potential 0.02200 8.43 2 7 8 16 evolve_WFs_in_subspace 0.01300 4.98 2 8 9 22 m_CD_softpart 0.00800 3.07 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.68 6 10 Total cputime of ( 1476 )-th iteration 0.26100 / 316.228 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1477 29 1 4 ---- TOTAL ENERGY FOR 1477 -TH ITER= -78.168554896443 edel = -0.388576D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.196825557626 HA= 316.933759002413 XC= -24.272768878782 LO= -647.474208207524 NL= 18.936896034777 EW= 226.510941595048 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1478 29 1 5 ---- TOTAL ENERGY FOR 1478 -TH ITER= -78.437472163588 edel = -0.268917D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.296912368697 HA= 312.234684467949 XC= -23.949501680259 LO= -641.160467806259 NL= 17.629958891235 EW= 226.510941595048 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1479 29 1 6 ---- TOTAL ENERGY FOR 1479 -TH ITER= -78.464704882612 edel = -0.272327D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.330854434181 HA= 311.641617529146 XC= -23.958485322616 LO= -640.609026441096 NL= 17.619393322726 EW= 226.510941595048 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1480 29 1 7 ---- TOTAL ENERGY FOR 1480 -TH ITER= -78.520360537076 edel = -0.556557D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.283676984200 HA= 309.515092393202 XC= -23.941786169385 LO= -638.369695404130 NL= 17.481410063989 EW= 226.510941595048 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1481 29 1 8 ---- TOTAL ENERGY FOR 1481 -TH ITER= -78.534055043484 edel = -0.136945D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.255416946491 HA= 308.884675817225 XC= -23.931146814370 LO= -637.707722763323 NL= 17.453780175445 EW= 226.510941595048 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1482 29 1 9 ---- TOTAL ENERGY FOR 1482 -TH ITER= -78.570527716553 edel = -0.364727D-01 : SOLVER = SUBMAT + RMM3 KI= 30.178599182522 HA= 306.681129668635 XC= -23.901124774689 LO= -635.471154818609 NL= 17.431081430541 EW= 226.510941595048 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1034, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 1482) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.16 8 1 2 11 betar_dot_Psi 0.03000 18.87 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 17.61 36 3 4 8 m_XC_cal_potential 0.02400 15.09 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.18 2 5 6 22 m_CD_softpart 0.00700 4.40 1 6 7 12 energy_eigen_values 0.00500 3.14 2 7 8 10 modified_gram_schmidt 0.00300 1.89 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 1482 )-th iteration 0.15900 / 317.695 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1483 29 1 10 ---- TOTAL ENERGY FOR 1483 -TH ITER= -78.587278217012 edel = -0.167505D-01 : SOLVER = SUBMAT + RMM3 KI= 30.126107341730 HA= 305.054436419908 XC= -23.881961374796 LO= -633.802066774745 NL= 17.405264575842 EW= 226.510941595048 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1623, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1484 29 1 11 ---- TOTAL ENERGY FOR 1484 -TH ITER= -78.597721872327 edel = -0.104437D-01 : SOLVER = SUBMAT + RMM3 KI= 30.101203848646 HA= 303.946714776367 XC= -23.872564175369 LO= -632.671337121830 NL= 17.387319204811 EW= 226.510941595048 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3802, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1485 29 1 12 ---- TOTAL ENERGY FOR 1485 -TH ITER= -78.600262216293 edel = -0.254034D-02 : SOLVER = SUBMAT + RMM3 KI= 30.092408520116 HA= 302.672034842447 XC= -23.868813507766 LO= -631.398643482647 NL= 17.391809816509 EW= 226.510941595048 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3633, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1486 29 1 13 ---- TOTAL ENERGY FOR 1486 -TH ITER= -78.603339753911 edel = -0.307754D-02 : SOLVER = SUBMAT + RMM3 KI= 30.082114282461 HA= 302.694114512076 XC= -23.863390448611 LO= -631.426657570085 NL= 17.399537875200 EW= 226.510941595048 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3860, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1487 29 1 14 ---- TOTAL ENERGY FOR 1487 -TH ITER= -78.602742881009 edel = 0.596873D-03 : SOLVER = SUBMAT + RMM3 KI= 30.067347927146 HA= 302.764181301533 XC= -23.856418272689 LO= -631.481883309106 NL= 17.393087877061 EW= 226.510941595048 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2999, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1488 29 1 15 ---- TOTAL ENERGY FOR 1488 -TH ITER= -78.604507343079 edel = -0.176446D-02 : SOLVER = SUBMAT + RMM3 KI= 30.055675637719 HA= 302.396451465880 XC= -23.853497468528 LO= -631.095333935015 NL= 17.381255361816 EW= 226.510941595048 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2994, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1489 29 1 16 ---- TOTAL ENERGY FOR 1489 -TH ITER= -78.604688714160 edel = -0.181371D-03 : SOLVER = SUBMAT + RMM3 KI= 30.040716966856 HA= 302.203346856383 XC= -23.847998311714 LO= -630.881660622119 NL= 17.369964801388 EW= 226.510941595048 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 966, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1490 29 1 17 ---- TOTAL ENERGY FOR 1490 -TH ITER= -78.604850810340 edel = -0.162096D-03 : SOLVER = SUBMAT + RMM3 KI= 30.035919500958 HA= 302.185548841786 XC= -23.846435172632 LO= -630.860786700031 NL= 17.369961124531 EW= 226.510941595048 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1491 29 1 18 ---- TOTAL ENERGY FOR 1491 -TH ITER= -78.605043804456 edel = -0.192994D-03 : SOLVER = SUBMAT + RMM3 KI= 30.025687391407 HA= 301.871697784845 XC= -23.842461948305 LO= -630.535824156206 NL= 17.364915528756 EW= 226.510941595048 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1492 29 1 19 ---- TOTAL ENERGY FOR 1492 -TH ITER= -78.605128297250 edel = -0.844928D-04 : SOLVER = SUBMAT + RMM3 KI= 30.029945892823 HA= 301.874544428882 XC= -23.843998333431 LO= -630.545245912295 NL= 17.368684031724 EW= 226.510941595048 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1493 29 1 20 ---- TOTAL ENERGY FOR 1493 -TH ITER= -78.605162125691 edel = -0.338284D-04 : SOLVER = SUBMAT + RMM3 KI= 30.028542310876 HA= 301.746820240876 XC= -23.843337932946 LO= -630.415229889839 NL= 17.367101550294 EW= 226.510941595048 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1494 29 1 21 ---- TOTAL ENERGY FOR 1494 -TH ITER= -78.605166322111 edel = -0.419642D-05 : SOLVER = SUBMAT + RMM3 KI= 30.028426673746 HA= 301.747592442495 XC= -23.843337832995 LO= -630.415730368752 NL= 17.366941168348 EW= 226.510941595048 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1495 29 1 22 ---- TOTAL ENERGY FOR 1495 -TH ITER= -78.605171837575 edel = -0.551546D-05 : SOLVER = SUBMAT + RMM3 KI= 30.028667730952 HA= 301.777335741342 XC= -23.843418462210 LO= -630.445752825216 NL= 17.367054382508 EW= 226.510941595048 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1496 29 1 23 ---- TOTAL ENERGY FOR 1496 -TH ITER= -78.605172791293 edel = -0.953718D-06 : SOLVER = SUBMAT + RMM3 KI= 30.028788434819 HA= 301.783381424228 XC= -23.843460577878 LO= -630.451947133220 NL= 17.367123465711 EW= 226.510941595048 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1497 29 1 24 ---- TOTAL ENERGY FOR 1497 -TH ITER= -78.605173579497 edel = -0.788204D-06 : SOLVER = SUBMAT + RMM3 KI= 30.028611579333 HA= 301.791019670320 XC= -23.843390936984 LO= -630.459280075678 NL= 17.366924588464 EW= 226.510941595048 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1498 29 1 25 ---- TOTAL ENERGY FOR 1498 -TH ITER= -78.605173781117 edel = -0.201620D-06 : SOLVER = SUBMAT + RMM3 KI= 30.028721680749 HA= 301.802674883786 XC= -23.843432043070 LO= -630.471086887394 NL= 17.367006989764 EW= 226.510941595048 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1499 29 1 26 ---- TOTAL ENERGY FOR 1499 -TH ITER= -78.605173886946 edel = -0.105829D-06 : SOLVER = SUBMAT + RMM3 KI= 30.028661789530 HA= 301.801821116374 XC= -23.843404228277 LO= -630.470213361859 NL= 17.367019202238 EW= 226.510941595048 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1500 29 1 27 ---- TOTAL ENERGY FOR 1500 -TH ITER= -78.605173942178 edel = -0.552316D-07 : SOLVER = SUBMAT + RMM3 KI= 30.028619648879 HA= 301.800531798275 XC= -23.843387180725 LO= -630.468896321829 NL= 17.367016518174 EW= 226.510941595048 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1501 29 1 28 ---- TOTAL ENERGY FOR 1501 -TH ITER= -78.605173986993 edel = -0.448152D-07 : SOLVER = SUBMAT + RMM3 KI= 30.028595266138 HA= 301.798042836817 XC= -23.843376796338 LO= -630.466373944947 NL= 17.366997056289 EW= 226.510941595048 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1502 29 1 29 ---- TOTAL ENERGY FOR 1502 -TH ITER= -78.605174002790 edel = -0.157967D-07 : SOLVER = SUBMAT + RMM3 KI= 30.028605494784 HA= 301.796213298109 XC= -23.843380843515 LO= -630.464555180808 NL= 17.367001633592 EW= 226.510941595048 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 1502) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 23.70 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03100 17.92 36 2 3 11 betar_dot_Psi 0.03100 17.92 10 3 4 8 m_XC_cal_potential 0.02800 16.18 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.09 2 5 6 22 m_CD_softpart 0.01100 6.36 1 6 7 12 energy_eigen_values 0.00600 3.47 2 7 8 10 modified_gram_schmidt 0.00200 1.16 2 8 9 23 m_CD_hardpart 0.00100 0.58 1 9 10 25 m_CD_mix_pulay 0.00100 0.58 1 10 Total cputime of ( 1502 )-th iteration 0.17300 / 320.918 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1503 29 1 30 ---- TOTAL ENERGY FOR 1503 -TH ITER= -78.605174011821 edel = -0.903120D-08 : SOLVER = SUBMAT + RMM3 KI= 30.028598695635 HA= 301.796255643107 XC= -23.843378010017 LO= -630.464598017158 NL= 17.367006081564 EW= 226.510941595048 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 1503) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.47 8 1 2 11 betar_dot_Psi 0.03000 18.63 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 17.39 36 3 4 8 m_XC_cal_potential 0.02400 14.91 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.70 2 5 6 22 m_CD_softpart 0.00700 4.35 1 6 7 12 energy_eigen_values 0.00400 2.48 2 7 8 10 modified_gram_schmidt 0.00200 1.24 2 8 9 25 m_CD_mix_pulay 0.00100 0.62 1 9 Total cputime of ( 1503 )-th iteration 0.16100 / 321.079 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1504 29 1 31 ---- TOTAL ENERGY FOR 1504 -TH ITER= -78.605174014806 edel = -0.298456D-08 : SOLVER = SUBMAT + RMM3 KI= 30.028600134132 HA= 301.796631263036 XC= -23.843378294655 LO= -630.464976577780 NL= 17.367007865413 EW= 226.510941595048 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1505 29 1 32 ---- TOTAL ENERGY FOR 1505 -TH ITER= -78.605174017096 edel = -0.229045D-08 : SOLVER = SUBMAT + RMM3 KI= 30.028602356039 HA= 301.796697264935 XC= -23.843378924281 LO= -630.465040166083 NL= 17.367003857246 EW= 226.510941595048 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1506 29 1 33 ---- TOTAL ENERGY FOR 1506 -TH ITER= -78.605174025192 edel = -0.809626D-08 : SOLVER = SUBMAT + RMM3 KI= 30.028602618798 HA= 301.796678356236 XC= -23.843379138287 LO= -630.465021108596 NL= 17.367003651609 EW= 226.510941595048 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1507 29 1 34 ---- TOTAL ENERGY FOR 1507 -TH ITER= -78.605174025707 edel = -0.514532D-09 : SOLVER = SUBMAT + RMM3 KI= 30.028600428030 HA= 301.796788633425 XC= -23.843378069490 LO= -630.465129070013 NL= 17.367002457293 EW= 226.510941595048 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.5145D-09 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 1507 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 4 10.462462 1.803695 9.107253 -0.000045 0.000000 0.000977 0.000978 !forc 2 14 3.604750 5.411084 37.487481 0.000045 0.000000 -0.000977 0.000978 !forc 3 12 5.663958 1.803695 35.983565 -0.000305 0.000000 -0.000846 0.000899 !forc 4 2 8.403254 5.411084 10.611168 0.000305 0.000000 0.000846 0.000899 !forc 5 1 4.286955 5.411084 12.036726 0.000385 0.000000 0.000630 0.000739 !forc 6 11 9.780257 1.803695 34.558007 -0.000385 0.000000 -0.000630 0.000739 !forc 7 13 10.260546 5.411084 37.294100 -0.000002 0.000000 -0.000653 0.000653 !forc 8 3 3.806666 1.803695 9.300633 0.000002 0.000000 0.000653 0.000653 !forc 9 5 0.064309 1.803695 6.849388 -0.000242 0.000000 0.000517 0.000571 !forc 10 15 -0.224269 5.411084 39.794040 0.000242 0.000000 -0.000517 0.000571 STRESS TENSOR KI 0.0041578184 0.0000000000 0.0000113442 0.0000000000 0.0041636368 -0.0000000000 0.0000113442 -0.0000000000 0.0042226048 STRESS TENSOR G1 -0.0004124513 -0.0000000000 -0.0000044569 -0.0000000000 -0.0004108061 -0.0000000000 -0.0000044569 -0.0000000000 -0.0004222798 STRESS TENSOR G2 0.0002922603 0.0000000000 0.0000029511 0.0000000000 0.0002921853 0.0000000000 0.0000029511 0.0000000000 0.0002981911 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014055441 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014055441 -0.0000000000 0.0000000000 -0.0000000000 -0.0014055441 STRESS TENSOR XC -0.0015257351 -0.0000000000 -0.0000015059 -0.0000000000 -0.0015241649 -0.0000000000 -0.0000015059 -0.0000000000 -0.0015296328 STRESS TENSOR LO -0.1273502054 -0.0000000000 0.0015395327 -0.0000000000 -0.1292169947 -0.0000000000 0.0015395327 -0.0000000000 0.1230138664 STRESS TENSOR HA 0.0615566932 0.0000000000 -0.0005879109 0.0000000000 0.0623389296 0.0000000000 -0.0005879109 0.0000000000 -0.0608597752 STRESS TENSOR NL 0.0050875751 0.0000000000 -0.0000504197 0.0000000000 0.0050894398 -0.0000000000 -0.0000504197 -0.0000000000 0.0050577781 STRESS TENSOR EW 0.0580758305 0.0000000000 -0.0009081915 0.0000000000 0.0591428654 0.0000000000 -0.0009081915 0.0000000000 -0.0699076858 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000019767 -0.0000000000 0.0000028488 -0.0000000000 -0.0000062879 0.0000000000 0.0000028488 0.0000000000 -0.0000028446 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000019767 -0.0000000000 0.0000028488 -0.0000000000 -0.0000062879 0.0000000000 0.0000028488 0.0000000000 -0.0000028446 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.28695484 5.41108396 12.03672621 0.3042266 0.7500000 0.2583760 !ion 2 8.40325434 5.41108396 10.61116841 0.5932130 0.7500000 0.2281148 !ion 3 3.80666572 1.80369465 9.30063309 0.2698081 0.2500000 0.1996802 !ion 4 10.46246211 1.80369465 9.10725268 0.7375898 0.2500000 0.1960227 !ion 5 0.06430879 1.80369465 6.84938771 0.0061712 0.2500000 0.1468522 !ion 6 6.97907393 1.80369465 6.16690894 0.4920377 0.2500000 0.1327276 !ion 7 0.00425638 5.41108396 4.20488103 0.0013128 0.7500000 0.0901509 !ion 8 7.12561483 5.41108396 3.59569399 0.5017181 0.7500000 0.0776127 !ion 9 3.36746434 5.41108396 1.28199976 0.2370043 0.7500000 0.0277325 !ion 10 10.86819314 5.41108396 1.26054054 0.7642168 0.7500000 0.0278229 !ion 11 9.78025724 1.80369465 34.55800724 0.6957734 0.2500000 0.7416240 !ion 12 5.66395774 1.80369465 35.98356503 0.4067870 0.2500000 0.7718852 !ion 13 10.26054637 5.41108396 37.29410036 0.7301919 0.7500000 0.8003198 !ion 14 3.60474997 5.41108396 37.48748076 0.2624102 0.7500000 0.8039773 !ion 15 -0.22426923 5.41108396 39.79403971 -0.0061712 0.7500000 0.8531478 !ion 16 7.08813815 5.41108396 40.42782450 0.5079623 0.7500000 0.8672724 !ion 17 -0.16421682 1.80369465 42.43854640 -0.0013128 0.2500000 0.9098491 !ion 18 6.94159725 1.80369465 42.99903945 0.4982819 0.2500000 0.9223873 !ion 19 10.69974774 1.80369465 45.31273368 0.7629957 0.2500000 0.9722675 !ion 20 3.19901894 1.80369465 45.33419290 0.2357832 0.2500000 0.9721771 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05222885 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.002272 0.012653 0.019778 0.067321 0.078766 0.094857 ik = 2 0.026084 0.038571 0.045251 0.094612 0.095866 0.125817 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.04200 8 2 3 11 betar_dot_Psi 0.03000 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02500 36 4 5 26 m_Force_term_drv_of_flmt 0.01500 1 5 6 16 evolve_WFs_in_subspace 0.01300 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00600 2 8 9 25 m_CD_mix_pulay 0.00200 1 9 10 10 modified_gram_schmidt 0.00200 2 10 11 28 m_Force_term_Elocal_and_Epc 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.304227 0.750000 0.258376 4.2870 5.4111 12.0367 1 1 1 !** 2 0.593213 0.750000 0.228115 8.4033 5.4111 10.6112 1 1 1 !** 3 0.269808 0.250000 0.199680 3.8067 1.8037 9.3006 1 1 1 !** 4 0.737590 0.250000 0.196023 10.4625 1.8037 9.1073 1 1 1 !** 5 0.006171 0.250000 0.146852 0.0643 1.8037 6.8494 1 1 1 !** 6 0.492038 0.250000 0.132728 6.9791 1.8037 6.1669 1 1 1 !** 7 0.001313 0.750000 0.090151 0.0043 5.4111 4.2049 1 1 1 !** 8 0.501718 0.750000 0.077613 7.1256 5.4111 3.5957 1 1 1 !** 9 0.237004 0.750000 0.027733 3.3675 5.4111 1.2820 1 1 1 !** 10 0.764217 0.750000 0.027823 10.8682 5.4111 1.2605 1 1 1 !** 11 0.695773 0.250000 0.741624 9.7803 1.8037 34.5580 1 1 1 !** 12 0.406787 0.250000 0.771885 5.6640 1.8037 35.9836 1 1 1 !** 13 0.730192 0.750000 0.800320 10.2605 5.4111 37.2941 1 1 1 !** 14 0.262410 0.750000 0.803977 3.6047 5.4111 37.4875 1 1 1 !** 15 -0.006171 0.750000 0.853148 -0.2243 5.4111 39.7940 1 1 1 !** 16 0.507962 0.750000 0.867272 7.0881 5.4111 40.4278 1 1 1 !** 17 -0.001313 0.250000 0.909849 -0.1642 1.8037 42.4385 1 1 1 !** 18 0.498282 0.250000 0.922387 6.9416 1.8037 42.9990 1 1 1 !** 19 0.762996 0.250000 0.972267 10.6997 1.8037 45.3127 1 1 1 !** 20 0.235783 0.250000 0.972177 3.1990 1.8037 45.3342 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2271725209 0.0000000000 -0.0486939806 b_vector -0.0000000000 7.2147786189 -0.0000000000 c_vector -0.1599604386 -0.0000000000 46.6434274233 -- stress tensor obtained from iteration_unit_cell 29 -- 0.0000019767 -0.0000000000 0.0000028488 -0.0000000000 -0.0000062879 0.0000000000 0.0000028488 0.0000000000 -0.0000028446 -- current cps and pos -- 4.2869548432 5.4110839641 12.0367262057 0.3042266317 0.7500000000 0.2583759573 8.4032543405 5.4110839641 10.6111684142 0.5932129990 0.7500000000 0.2281147614 3.8066657162 1.8036946547 9.3006330870 0.2698081190 0.2500000000 0.1996802472 10.4624621127 1.8036946547 9.1072526843 0.7375898457 0.2500000000 0.1960226633 0.0643087885 1.8036946547 6.8493877112 0.0061712420 0.2500000000 0.1468521631 6.9790739301 1.8036946547 6.1669089419 0.4920376890 0.2500000000 0.1327275579 0.0042563789 5.4110839641 4.2048810270 0.0013127661 0.7500000000 0.0901508569 7.1256148290 5.4110839641 3.5956939891 0.5017180883 0.7500000000 0.0776127493 3.3674643379 5.4110839641 1.2819997583 0.2370042566 0.7500000000 0.0277325340 10.8681931392 5.4110839641 1.2605405399 0.7642167605 0.7500000000 0.0278228545 9.7802572391 1.8036946547 34.5580072371 0.6957733683 0.2500000000 0.7416240427 5.6639577418 1.8036946547 35.9835650286 0.4067870010 0.2500000000 0.7718852386 10.2605463661 5.4110839641 37.2941003557 0.7301918810 0.7500000000 0.8003197528 3.6047499696 5.4110839641 37.4874807585 0.2624101543 0.7500000000 0.8039773367 -0.2242692271 5.4110839641 39.7940397121 -0.0061712420 0.7500000000 0.8531478369 7.0881381522 5.4110839641 40.4278245009 0.5079623110 0.7500000000 0.8672724421 -0.1642168175 1.8036946547 42.4385463963 -0.0013127661 0.2500000000 0.9098491431 6.9415972533 1.8036946547 42.9990394536 0.4982819117 0.2500000000 0.9223872507 10.6997477444 1.8036946547 45.3127336844 0.7629957434 0.2500000000 0.9722674660 3.1990189431 1.8036946547 45.3341929029 0.2357832395 0.2500000000 0.9721771455 -- max. stress : 0.0000062879 -- -- force acting on the unit cell -- a_vector 0.0000279846 -0.0000000000 0.0000406692 b_vector -0.0000000000 -0.0000453655 0.0000000000 c_vector 0.0001325625 0.0000000000 -0.0001331372 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0000239501 -0.0000000000 -0.0005079712 b_vector -0.0000000000 0.0009880063 -0.0000000000 c_vector -0.0017020998 -0.0000000000 -0.0093645900 max: 0.0093645900 -- new lattice -- a_vector 14.2271964710 0.0000000000 -0.0492019518 b_vector -0.0000000000 7.2157666251 -0.0000000000 c_vector -0.1616625384 -0.0000000000 46.6340628333 -- new cps and pos -- 4.2865223478 5.4118249688 12.0341520824 0.3042266317 0.7500000000 0.2583759573 8.4028802739 5.4118249688 10.6087308778 0.5932129990 0.7500000000 0.2281147614 3.8063323025 1.8039416563 9.2986261086 0.2698081190 0.2500000000 0.1996802472 10.4621461279 1.8039416563 9.1050423380 0.7375898457 0.2500000000 0.1960226633 0.0640589792 1.8039416563 6.8480093660 0.0061712420 0.2500000000 0.1468521631 6.9788597990 1.8039416563 6.1654160617 0.4920376890 0.2500000000 0.1327275579 0.0041029646 5.4118249688 4.2040361343 0.0013127661 0.7500000000 0.0901508569 7.1254947406 5.4118249688 3.5947123192 0.5017180883 0.7500000000 0.0776127493 3.3674228107 5.4118249688 1.2816196632 0.2370042566 0.7500000000 0.0277325340 10.8681640849 5.4118249688 1.2598917901 0.7642167605 0.7500000000 0.0278228545 9.7790115848 1.8039416563 34.5507087991 0.6957733683 0.2500000000 0.7416240427 5.6626536587 1.8039416563 35.9761300037 0.4067870010 0.2500000000 0.7718852386 10.2592016302 5.4118249688 37.2862347729 0.7301918810 0.7500000000 0.8003197528 3.6033878048 5.4118249688 37.4798185435 0.2624101543 0.7500000000 0.8039773367 -0.2257215176 5.4118249688 39.7860534672 -0.0061712420 0.7500000000 0.8531478369 7.0866741337 5.4118249688 40.4194448198 0.5079623110 0.7500000000 0.8672724421 -0.1657655030 1.8039416563 42.4300266989 -0.0013127661 0.2500000000 0.9098491431 6.9400391921 1.8039416563 42.9901485623 0.4982819117 0.2500000000 0.9223872507 10.6981111220 1.8039416563 45.3032412183 0.7629957434 0.2500000000 0.9722674660 3.1973698477 1.8039416563 45.3249690914 0.2357832395 0.2500000000 0.9721771455 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4416 -0.0000 0.0005 14.2272 -0.0000 -0.1617 0.0000 0.8708 0.0000 0.0000 7.2158 -0.0000 0.0015 0.0000 0.1347 -0.0492 -0.0000 46.6341 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.22728 a2= 7.21577 a3= 46.63434 a.u. a = 90.00000 b = 90.39677 g = 90.00000 deg. axis angle 18.74449 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4416 -0.0000 0.0005 14.2272 -0.0000 -0.1617 0.0000 0.8708 0.0000 0.0000 7.2158 -0.0000 0.0015 0.0000 0.1347 -0.0492 -0.0000 46.6341 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.286522348 5.411824969 12.034152082 0.000000000 2 8.402880274 5.411824969 10.608730878 0.000000000 3 3.806332302 1.803941656 9.298626109 0.000000000 4 10.462146128 1.803941656 9.105042338 0.000000000 5 0.064058979 1.803941656 6.848009366 0.000000000 6 6.978859799 1.803941656 6.165416062 0.000000000 7 0.004102965 5.411824969 4.204036134 0.000000000 8 7.125494741 5.411824969 3.594712319 0.000000000 9 3.367422811 5.411824969 1.281619663 0.000000000 10 10.868164085 5.411824969 1.259891790 0.000000000 11 9.779011585 1.803941656 34.550708799 0.000000000 12 5.662653659 1.803941656 35.976130004 0.000000000 13 10.259201630 5.411824969 37.286234773 0.000000000 14 3.603387805 5.411824969 37.479818544 0.000000000 15 -0.225721518 5.411824969 39.786053467 0.000000000 16 7.086674134 5.411824969 40.419444820 0.000000000 17 -0.165765503 1.803941656 42.430026699 0.000000000 18 6.940039192 1.803941656 42.990148562 0.000000000 19 10.698111122 1.803941656 45.303241218 0.000000000 20 3.197369848 1.803941656 45.324969091 0.000000000 === Symmetrized internal coordinates === 1 0.304226632 0.750000000 0.258375957 2 0.593212999 0.750000000 0.228114761 3 0.269808119 0.250000000 0.199680247 4 0.737589846 0.250000000 0.196022663 5 0.006171242 0.250000000 0.146852163 6 0.492037689 0.250000000 0.132727558 7 0.001312766 0.750000000 0.090150857 8 0.501718088 0.750000000 0.077612749 9 0.237004257 0.750000000 0.027732534 10 0.764216761 0.750000000 0.027822855 11 0.695773368 0.250000000 0.741624043 12 0.406787001 0.250000000 0.771885239 13 0.730191881 0.750000000 0.800319753 14 0.262410154 0.750000000 0.803977337 15 -0.006171242 0.750000000 0.853147837 16 0.507962311 0.750000000 0.867272442 17 -0.001312766 0.250000000 0.909849143 18 0.498281912 0.250000000 0.922387251 19 0.762995743 0.250000000 0.972267466 20 0.235783239 0.250000000 0.972177145 === Lattice parameters === a ,b ,c = 14.22728155 7.21576663 46.63434304 Bohr alpha,beta,gamma = 90.00000000 90.39676721 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 3.6079 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 -0.0000 -0.0000 1.0000 -0.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 3.6079 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 -0.0000 1.0000 -0.0000 -0.0000 0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 60 KNXP,KNYP,KNZP = 19 10 60 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 60 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5187 41361 41361 !pwBS kgp_reduced = 41361 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 41361 !kgp = 41361 !kgp_reduced = 41361 !|| ista_kngp, iend_kngp = 1, 2069, mp_kngp = 2069, kngp = 41361 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 634 n_rGpv = 19 10 60 mmdim = 38 20 120 !pwBS: g_list size = 38 20 120 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 69972160 69880256 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 52100032 52100160 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3265 0.0670 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1088 0.0670 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5199 5199 6471 !# JJT(=sum(iba)) = 10348 MEAN GRV = 3.99985111 !# pwbs kg_gamma = 0 ! iba( 1) = 5149, nbase( 5149, 1) = 6471 ! iba( 2) = 5199, nbase( 5199, 2) = 5875 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2069, mp_kgpm = 2069, kgpm = 41361 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5149 <> !|| ik = 2 iba( 2) = 5199 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.001994389245 !PP TOTAL ENERGY CORRECTION FROM PS = -0.1994389245D-02 alf = 2.166667 aamin = 13.000000 ! kg = 41361 newldg = 13761 Ewald sum = 0.226404188936D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.88400 1 1 2 8 m_XC_cal_potential 0.08900 4 2 3 15 m_ES_Vnonlocal_W 0.04200 8 3 4 11 betar_dot_Psi 0.03400 12 4 5 13 m_ES_WF_in_Rspace(1) 0.02900 42 5 6 2 m_PP_vanderbilt_type 0.01700 2 6 7 26 m_Force_term_drv_of_flmt 0.01500 1 7 8 16 evolve_WFs_in_subspace 0.01300 2 8 9 12 energy_eigen_values 0.01100 4 9 10 4 m_PP_local_part 0.01100 1 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00500 4 12 13 25 m_CD_mix_pulay 0.00200 1 13 14 1 m_IS_symm_check_of_pos 0.00100 1 14 15 28 m_Force_term_Elocal_and_Epc 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 1508 30 1 1 ---- TOTAL ENERGY FOR 1508 -TH ITER= -47.434520276215 edel = 0.311707D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.671223336141 HA= 226.448022930392 XC= -21.847304639798 LO= -547.446793762786 NL= 17.336142923912 EW= 226.404188935923 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 803, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 1508) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06100 23.37 6 1 2 17 decide_correction_vector 0.05700 21.84 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04100 15.71 54 3 4 20 prepare_Hloc_phi 0.03900 14.94 6 4 5 15 m_ES_Vnonlocal_W 0.03800 14.56 8 5 6 11 betar_dot_Psi 0.02400 9.20 10 6 7 8 m_XC_cal_potential 0.02400 9.20 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.36 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.21 6 9 10 22 m_CD_softpart 0.00800 3.07 1 10 Total cputime of ( 1508 )-th iteration 0.26100 / 323.073 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1509 30 1 2 ---- TOTAL ENERGY FOR 1509 -TH ITER= -75.786694299566 edel = -0.283522D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.894914798872 HA= 320.969542162123 XC= -24.230307301094 LO= -652.507009324400 NL= 20.681977317435 EW= 226.404188935923 PC= 0.000000000000 EN= -0.000000888425 PHYSICALLY CORRECT ENERGY = -75.786693855353 ### Warning(4202): Number of <> = 124, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1510 30 1 3 ---- TOTAL ENERGY FOR 1510 -TH ITER= -77.691411303604 edel = -0.190472D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.671908769914 HA= 319.842480922221 XC= -24.369371131291 LO= -650.912351180385 NL= 19.671732380015 EW= 226.404188935923 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1511 30 1 4 ---- TOTAL ENERGY FOR 1511 -TH ITER= -78.172356176138 edel = -0.480945D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.205209644416 HA= 316.636621152564 XC= -24.269921352983 LO= -647.083031945935 NL= 18.934577389878 EW= 226.404188935923 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1512 30 1 5 ---- TOTAL ENERGY FOR 1512 -TH ITER= -78.430412060457 edel = -0.258056D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.314072659125 HA= 312.281533613413 XC= -23.954438154707 LO= -641.121852481002 NL= 17.646083366792 EW= 226.404188935923 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1513 30 1 6 ---- TOTAL ENERGY FOR 1513 -TH ITER= -78.462259000155 edel = -0.318469D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.316113608124 HA= 311.557763352837 XC= -23.953192131329 LO= -640.391671437604 NL= 17.604538671894 EW= 226.404188935923 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1514 30 1 7 ---- TOTAL ENERGY FOR 1514 -TH ITER= -78.521988397262 edel = -0.597294D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.294577352954 HA= 309.308744283418 XC= -23.945794535188 LO= -638.073515808767 NL= 17.489811374398 EW= 226.404188935923 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1515 30 1 8 ---- TOTAL ENERGY FOR 1515 -TH ITER= -78.539707403620 edel = -0.177190D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.244276761333 HA= 308.477389211669 XC= -23.927260426067 LO= -637.178342550895 NL= 17.440040664416 EW= 226.404188935923 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 143, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1516 30 1 9 ---- TOTAL ENERGY FOR 1516 -TH ITER= -78.578820250175 edel = -0.391128D-01 : SOLVER = SUBMAT + RMM3 KI= 30.163691135304 HA= 305.889243477690 XC= -23.895932650851 LO= -634.564565771366 NL= 17.424554623125 EW= 226.404188935923 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1065, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 1516) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03400 21.12 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02700 16.77 36 2 3 11 betar_dot_Psi 0.02500 15.53 10 3 4 8 m_XC_cal_potential 0.02400 14.91 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.32 2 5 6 10 modified_gram_schmidt 0.01300 8.07 2 6 7 22 m_CD_softpart 0.00700 4.35 1 7 8 12 energy_eigen_values 0.00500 3.11 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 1516 )-th iteration 0.16100 / 325.063 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1517 30 1 10 ---- TOTAL ENERGY FOR 1517 -TH ITER= -78.590705554927 edel = -0.118853D-01 : SOLVER = SUBMAT + RMM3 KI= 30.122840907222 HA= 304.557301960031 XC= -23.880995437300 LO= -633.203025882482 NL= 17.408983961679 EW= 226.404188935923 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 391, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1518 30 1 11 ---- TOTAL ENERGY FOR 1518 -TH ITER= -78.591927488325 edel = -0.122193D-02 : SOLVER = SUBMAT + RMM3 KI= 30.130530170024 HA= 304.711628593431 XC= -23.883583835993 LO= -633.367901355586 NL= 17.413210003877 EW= 226.404188935923 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3041, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1519 30 1 12 ---- TOTAL ENERGY FOR 1519 -TH ITER= -78.594635971611 edel = -0.270848D-02 : SOLVER = SUBMAT + RMM3 KI= 30.117080043337 HA= 303.889319507207 XC= -23.877775742059 LO= -632.530352842645 NL= 17.402904126626 EW= 226.404188935923 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3970, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1520 30 1 13 ---- TOTAL ENERGY FOR 1520 -TH ITER= -78.602596561659 edel = -0.796059D-02 : SOLVER = SUBMAT + RMM3 KI= 30.086266824711 HA= 302.633958240549 XC= -23.865527234193 LO= -631.256943121015 NL= 17.395459792366 EW= 226.404188935923 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4682, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1521 30 1 14 ---- TOTAL ENERGY FOR 1521 -TH ITER= -78.603743728621 edel = -0.114717D-02 : SOLVER = SUBMAT + RMM3 KI= 30.053471536808 HA= 301.440750445972 XC= -23.851497137684 LO= -630.034752544845 NL= 17.384095035206 EW= 226.404188935923 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4110, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1522 30 1 15 ---- TOTAL ENERGY FOR 1522 -TH ITER= -78.604555650838 edel = -0.811922D-03 : SOLVER = SUBMAT + RMM3 KI= 30.032376388904 HA= 301.402470533879 XC= -23.844413980656 LO= -629.965050802303 NL= 17.365873273415 EW= 226.404188935923 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2815, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1523 30 1 16 ---- TOTAL ENERGY FOR 1523 -TH ITER= -78.604989333957 edel = -0.433683D-03 : SOLVER = SUBMAT + RMM3 KI= 30.035751578409 HA= 301.905090262551 XC= -23.845914086883 LO= -630.471535626410 NL= 17.367429602453 EW= 226.404188935923 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 344, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1524 30 1 17 ---- TOTAL ENERGY FOR 1524 -TH ITER= -78.605046798804 edel = -0.574648D-04 : SOLVER = SUBMAT + RMM3 KI= 30.034482120308 HA= 301.952090016410 XC= -23.845949265040 LO= -630.517269978061 NL= 17.367411371657 EW= 226.404188935923 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1525 30 1 18 ---- TOTAL ENERGY FOR 1525 -TH ITER= -78.605025333051 edel = 0.214658D-04 : SOLVER = SUBMAT + RMM3 KI= 30.034140938250 HA= 301.972217528617 XC= -23.845829695203 LO= -630.537956881562 NL= 17.368213840923 EW= 226.404188935923 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1526 30 1 19 ---- TOTAL ENERGY FOR 1526 -TH ITER= -78.605141188375 edel = -0.115855D-03 : SOLVER = SUBMAT + RMM3 KI= 30.030924191736 HA= 301.822380344413 XC= -23.844399560664 LO= -630.385721467907 NL= 17.367486368124 EW= 226.404188935923 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1527 30 1 20 ---- TOTAL ENERGY FOR 1527 -TH ITER= -78.605169895297 edel = -0.287069D-04 : SOLVER = SUBMAT + RMM3 KI= 30.028587535845 HA= 301.678319380929 XC= -23.843368774749 LO= -630.239568789095 NL= 17.366671815851 EW= 226.404188935923 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1528 30 1 21 ---- TOTAL ENERGY FOR 1528 -TH ITER= -78.605171213685 edel = -0.131839D-05 : SOLVER = SUBMAT + RMM3 KI= 30.028694374548 HA= 301.656835114188 XC= -23.843414552199 LO= -630.218329841541 NL= 17.366854755395 EW= 226.404188935923 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1529 30 1 22 ---- TOTAL ENERGY FOR 1529 -TH ITER= -78.605172446127 edel = -0.123244D-05 : SOLVER = SUBMAT + RMM3 KI= 30.028721377178 HA= 301.656299357381 XC= -23.843409113463 LO= -630.217835251441 NL= 17.366862248296 EW= 226.404188935923 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1530 30 1 23 ---- TOTAL ENERGY FOR 1530 -TH ITER= -78.605173801748 edel = -0.135562D-05 : SOLVER = SUBMAT + RMM3 KI= 30.028852472376 HA= 301.665286723229 XC= -23.843466613274 LO= -630.226969913420 NL= 17.366934593419 EW= 226.404188935923 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1531 30 1 24 ---- TOTAL ENERGY FOR 1531 -TH ITER= -78.605174638932 edel = -0.837184D-06 : SOLVER = SUBMAT + RMM3 KI= 30.028928850702 HA= 301.674099147690 XC= -23.843498046772 LO= -630.235857658208 NL= 17.366964131734 EW= 226.404188935923 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1532 30 1 25 ---- TOTAL ENERGY FOR 1532 -TH ITER= -78.605175209019 edel = -0.570087D-06 : SOLVER = SUBMAT + RMM3 KI= 30.029139784164 HA= 301.687433627901 XC= -23.843578687977 LO= -630.249421214260 NL= 17.367062345231 EW= 226.404188935923 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1533 30 1 26 ---- TOTAL ENERGY FOR 1533 -TH ITER= -78.605175184722 edel = 0.242971D-07 : SOLVER = SUBMAT + RMM3 KI= 30.029322512786 HA= 301.699501997547 XC= -23.843647345228 LO= -630.261673814957 NL= 17.367132529207 EW= 226.404188935923 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1534 30 1 27 ---- TOTAL ENERGY FOR 1534 -TH ITER= -78.605175339855 edel = -0.155133D-06 : SOLVER = SUBMAT + RMM3 KI= 30.029189131058 HA= 301.691046265668 XC= -23.843594906678 LO= -630.253063305403 NL= 17.367058539577 EW= 226.404188935923 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1535 30 1 28 ---- TOTAL ENERGY FOR 1535 -TH ITER= -78.605175342741 edel = -0.288583D-08 : SOLVER = SUBMAT + RMM3 KI= 30.029220483448 HA= 301.693988622223 XC= -23.843605964947 LO= -630.256040772824 NL= 17.367073353436 EW= 226.404188935923 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1536 30 1 29 ---- TOTAL ENERGY FOR 1536 -TH ITER= -78.605175361511 edel = -0.187703D-07 : SOLVER = SUBMAT + RMM3 KI= 30.029208189860 HA= 301.693266825546 XC= -23.843600843573 LO= -630.255311135935 NL= 17.367072666668 EW= 226.404188935923 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1537 30 1 30 ---- TOTAL ENERGY FOR 1537 -TH ITER= -78.605175377950 edel = -0.164390D-07 : SOLVER = SUBMAT + RMM3 KI= 30.029179351751 HA= 301.690964909884 XC= -23.843589077304 LO= -630.252983262610 NL= 17.367063764405 EW= 226.404188935923 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1538 30 1 31 ---- TOTAL ENERGY FOR 1538 -TH ITER= -78.605175387796 edel = -0.984629D-08 : SOLVER = SUBMAT + RMM3 KI= 30.029164410165 HA= 301.689852905218 XC= -23.843583247356 LO= -630.251852115165 NL= 17.367053723419 EW= 226.404188935923 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1539 30 1 32 ---- TOTAL ENERGY FOR 1539 -TH ITER= -78.605175390106 edel = -0.231009D-08 : SOLVER = SUBMAT + RMM3 KI= 30.029170726480 HA= 301.690461560709 XC= -23.843585637859 LO= -630.252465566543 NL= 17.367054591183 EW= 226.404188935923 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1540 30 1 33 ---- TOTAL ENERGY FOR 1540 -TH ITER= -78.605175390990 edel = -0.883674D-09 : SOLVER = SUBMAT + RMM3 KI= 30.029167777251 HA= 301.690248793166 XC= -23.843584467456 LO= -630.252250296700 NL= 17.367053866826 EW= 226.404188935923 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.8837D-09 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 1540 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 4 10.462146 1.803942 9.105042 -0.000050 0.000000 0.001026 0.001027 !forc 2 14 3.603388 5.411825 37.479819 0.000050 0.000000 -0.001026 0.001027 !forc 3 12 5.662654 1.803942 35.976130 -0.000324 0.000000 -0.000861 0.000920 !forc 4 2 8.402880 5.411825 10.608731 0.000324 0.000000 0.000861 0.000920 !forc 5 1 4.286522 5.411825 12.034152 0.000407 0.000000 0.000643 0.000761 !forc 6 11 9.779012 1.803942 34.550709 -0.000407 0.000000 -0.000643 0.000761 !forc 7 13 10.259202 5.411825 37.286235 -0.000003 0.000000 -0.000683 0.000683 !forc 8 3 3.806332 1.803942 9.298626 0.000003 0.000000 0.000683 0.000683 !forc 9 5 0.064059 1.803942 6.848009 -0.000257 0.000000 0.000506 0.000567 !forc 10 15 -0.225722 5.411825 39.786053 0.000257 0.000000 -0.000506 0.000567 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 41361 newldg = 13761 Ewald sum = 0.226212476124D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 1540) >> no id subroutine name time(sec) r(%) count no(2) 1 8 m_XC_cal_potential 0.03500 16.83 3 1 2 15 m_ES_Vnonlocal_W 0.03400 16.35 8 2 3 13 m_ES_WF_in_Rspace(1) 0.03200 15.38 42 3 4 11 betar_dot_Psi 0.02900 13.94 12 4 5 10 modified_gram_schmidt 0.01700 8.17 4 5 6 26 m_Force_term_drv_of_flmt 0.01600 7.69 1 6 7 16 evolve_WFs_in_subspace 0.01500 7.21 2 7 8 12 energy_eigen_values 0.01000 4.81 4 8 9 22 m_CD_softpart 0.00700 3.37 1 9 10 23 m_CD_hardpart 0.00100 0.48 1 10 Total cputime of ( 1540 )-th iteration 0.20800 / 329.008 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1541 30 2 1 ---- TOTAL ENERGY FOR 1541 -TH ITER= -78.605199800431 edel = -0.244094D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.026703857914 HA= 301.495478027010 XC= -23.842531183512 LO= -629.863577080501 NL= 17.366250454906 EW= 226.212476123752 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 1541) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06100 23.37 6 1 2 17 decide_correction_vector 0.05500 21.07 6 2 3 20 prepare_Hloc_phi 0.04100 15.71 6 3 4 15 m_ES_Vnonlocal_W 0.03900 14.94 8 4 5 13 m_ES_WF_in_Rspace(1) 0.03700 14.18 54 5 6 8 m_XC_cal_potential 0.02300 8.81 2 6 7 11 betar_dot_Psi 0.02100 8.05 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.75 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.60 6 9 10 22 m_CD_softpart 0.00800 3.07 1 10 Total cputime of ( 1541 )-th iteration 0.26100 / 329.270 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1542 30 2 2 ---- TOTAL ENERGY FOR 1542 -TH ITER= -78.605199859847 edel = -0.594158D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.026606926457 HA= 301.488778350109 XC= -23.842501106710 LO= -629.856875004278 NL= 17.366314850822 EW= 226.212476123752 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1543 30 2 3 ---- TOTAL ENERGY FOR 1543 -TH ITER= -78.605200020386 edel = -0.160539D-06 : SOLVER = SUBMAT + RMM3 KI= 30.026651790871 HA= 301.491936219418 XC= -23.842523623349 LO= -629.860085734336 NL= 17.366345203257 EW= 226.212476123752 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 1543) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03400 21.12 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02800 17.39 36 2 3 11 betar_dot_Psi 0.02500 15.53 10 3 4 8 m_XC_cal_potential 0.02400 14.91 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.32 2 5 6 10 modified_gram_schmidt 0.01300 8.07 2 6 7 22 m_CD_softpart 0.00700 4.35 1 7 8 12 energy_eigen_values 0.00600 3.73 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 1543 )-th iteration 0.16100 / 329.692 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1544 30 2 4 ---- TOTAL ENERGY FOR 1544 -TH ITER= -78.605200115375 edel = -0.949890D-07 : SOLVER = SUBMAT + RMM3 KI= 30.026678138560 HA= 301.494846626427 XC= -23.842533305049 LO= -629.863023331169 NL= 17.366355632103 EW= 226.212476123752 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1545 30 2 5 ---- TOTAL ENERGY FOR 1545 -TH ITER= -78.605200183048 edel = -0.676731D-07 : SOLVER = SUBMAT + RMM3 KI= 30.026736931872 HA= 301.500531112603 XC= -23.842556983576 LO= -629.868775003444 NL= 17.366387635745 EW= 226.212476123752 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1546 30 2 6 ---- TOTAL ENERGY FOR 1546 -TH ITER= -78.605200186144 edel = -0.309613D-08 : SOLVER = SUBMAT + RMM3 KI= 30.026730784260 HA= 301.500592685726 XC= -23.842553224167 LO= -629.868835535820 NL= 17.366388980105 EW= 226.212476123752 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1547 30 2 7 ---- TOTAL ENERGY FOR 1547 -TH ITER= -78.605200186476 edel = -0.331951D-09 : SOLVER = SUBMAT + RMM3 KI= 30.026730946430 HA= 301.500740047465 XC= -23.842552920901 LO= -629.868987012701 NL= 17.366392629478 EW= 226.212476123752 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.3320D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.893352650353D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 1547 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 2 8.404016 5.411825 10.611744 0.000268 0.000000 0.000852 0.000893 !forc 2 12 5.661518 1.803942 35.973117 -0.000268 0.000000 -0.000852 0.000893 !forc 3 4 10.461971 1.803942 9.108633 -0.000006 0.000000 0.000862 0.000862 !forc 4 14 3.603563 5.411825 37.476228 0.000006 0.000000 -0.000862 0.000862 !forc 5 1 4.287945 5.411825 12.036403 0.000342 0.000000 0.000638 0.000724 !forc 6 11 9.777589 1.803942 34.548458 -0.000342 0.000000 -0.000638 0.000724 !forc 7 5 0.063160 1.803942 6.849780 -0.000187 0.000000 0.000568 0.000598 !forc 8 15 -0.224822 5.411825 39.784283 0.000187 0.000000 -0.000568 0.000598 !forc 9 3 3.806342 1.803942 9.301016 0.000005 0.000000 0.000596 0.000596 !forc 10 13 10.259192 5.411825 37.283845 -0.000005 0.000000 -0.000596 0.000596 STRESS TENSOR KI 0.0041581648 -0.0000000000 0.0000113749 -0.0000000000 0.0041632975 0.0000000000 0.0000113749 0.0000000000 0.0042225997 STRESS TENSOR G1 -0.0004125207 0.0000000000 -0.0000044581 0.0000000000 -0.0004108563 -0.0000000000 -0.0000044581 -0.0000000000 -0.0004223439 STRESS TENSOR G2 0.0002923049 -0.0000000000 0.0000029525 -0.0000000000 0.0002922155 0.0000000000 0.0000029525 0.0000000000 0.0002982317 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014055641 0.0000000000 0.0000000000 0.0000000000 -0.0014055641 -0.0000000000 0.0000000000 -0.0000000000 -0.0014055641 STRESS TENSOR XC -0.0015257800 0.0000000000 -0.0000015056 0.0000000000 -0.0015242049 -0.0000000000 -0.0000015056 -0.0000000000 -0.0015296763 STRESS TENSOR LO -0.1272323818 0.0000000000 0.0015480100 0.0000000000 -0.1291012504 -0.0000000000 0.0015480100 -0.0000000000 0.1228965297 STRESS TENSOR HA 0.0614987022 -0.0000000000 -0.0005918127 -0.0000000000 0.0622808878 0.0000000000 -0.0005918127 0.0000000000 -0.0608016010 STRESS TENSOR NL 0.0050875690 -0.0000000000 -0.0000505721 -0.0000000000 0.0050898319 0.0000000000 -0.0000505721 0.0000000000 0.0050577821 STRESS TENSOR EW 0.0580155223 -0.0000000000 -0.0009127930 -0.0000000000 0.0590849334 0.0000000000 -0.0009127930 0.0000000000 -0.0698488362 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000017966 0.0000000000 0.0000027016 0.0000000000 -0.0000065046 0.0000000000 0.0000027016 0.0000000000 -0.0000032019 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000017966 0.0000000000 0.0000027016 0.0000000000 -0.0000065046 0.0000000000 0.0000027016 0.0000000000 -0.0000032019 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.28794520 5.41182497 12.03640293 0.3043272 0.7500000 0.2584243 !ion 2 8.40401593 5.41182497 10.61174426 0.5932936 0.7500000 0.2281795 !ion 3 3.80634155 1.80394166 9.30101604 0.2698094 0.2500000 0.1997315 !ion 4 10.46197103 1.80394166 9.10863306 0.7375784 0.2500000 0.1960996 !ion 5 0.06315994 1.80394166 6.84977980 0.0061085 0.2500000 0.1468901 !ion 6 6.97876118 1.80394166 6.16648404 0.4920310 0.2500000 0.1327505 !ion 7 0.00427284 5.41182497 4.20557408 0.0013251 0.7500000 0.0901838 !ion 8 7.12572745 5.41182497 3.59599873 0.5017348 0.7500000 0.0776404 !ion 9 3.36731174 5.41182497 1.28161155 0.2369964 0.7500000 0.0277324 !ion 10 10.86784163 5.41182497 1.25979215 0.7641941 0.7500000 0.0278207 !ion 11 9.77758873 1.80394166 34.54845795 0.6956728 0.2500000 0.7415757 !ion 12 5.66151800 1.80394166 35.97311662 0.4067064 0.2500000 0.7718205 !ion 13 10.25919238 5.41182497 37.28384485 0.7301906 0.7500000 0.8002685 !ion 14 3.60356290 5.41182497 37.47622782 0.2624216 0.7500000 0.8039004 !ion 15 -0.22482248 5.41182497 39.78428303 -0.0061085 0.7500000 0.8531099 !ion 16 7.08677275 5.41182497 40.41837685 0.5079690 0.7500000 0.8672495 !ion 17 -0.16593538 1.80394166 42.42848875 -0.0013251 0.2500000 0.9098162 !ion 18 6.93980648 1.80394166 42.98886215 0.4982652 0.2500000 0.9223596 !ion 19 10.69822220 1.80394166 45.30324933 0.7630036 0.2500000 0.9722676 !ion 20 3.19769231 1.80394166 45.32506874 0.2358059 0.2500000 0.9721793 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05441633 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.002311 0.012701 0.019816 0.067342 0.078774 0.094877 ik = 2 0.026114 0.038608 0.045283 0.094602 0.095859 0.125733 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 10 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.03500 8 2 3 11 betar_dot_Psi 0.02600 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02500 36 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01500 2 6 7 10 modified_gram_schmidt 0.01200 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00500 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.304327 0.750000 0.258424 4.2879 5.4118 12.0364 1 1 1 !** 2 0.593294 0.750000 0.228179 8.4040 5.4118 10.6117 1 1 1 !** 3 0.269809 0.250000 0.199731 3.8063 1.8039 9.3010 1 1 1 !** 4 0.737578 0.250000 0.196100 10.4620 1.8039 9.1086 1 1 1 !** 5 0.006108 0.250000 0.146890 0.0632 1.8039 6.8498 1 1 1 !** 6 0.492031 0.250000 0.132750 6.9788 1.8039 6.1665 1 1 1 !** 7 0.001325 0.750000 0.090184 0.0043 5.4118 4.2056 1 1 1 !** 8 0.501735 0.750000 0.077640 7.1257 5.4118 3.5960 1 1 1 !** 9 0.236996 0.750000 0.027732 3.3673 5.4118 1.2816 1 1 1 !** 10 0.764194 0.750000 0.027821 10.8678 5.4118 1.2598 1 1 1 !** 11 0.695673 0.250000 0.741576 9.7776 1.8039 34.5485 1 1 1 !** 12 0.406706 0.250000 0.771821 5.6615 1.8039 35.9731 1 1 1 !** 13 0.730191 0.750000 0.800269 10.2592 5.4118 37.2838 1 1 1 !** 14 0.262422 0.750000 0.803900 3.6036 5.4118 37.4762 1 1 1 !** 15 -0.006108 0.750000 0.853110 -0.2248 5.4118 39.7843 1 1 1 !** 16 0.507969 0.750000 0.867250 7.0868 5.4118 40.4184 1 1 1 !** 17 -0.001325 0.250000 0.909816 -0.1659 1.8039 42.4285 1 1 1 !** 18 0.498265 0.250000 0.922360 6.9398 1.8039 42.9889 1 1 1 !** 19 0.763004 0.250000 0.972268 10.6982 1.8039 45.3032 1 1 1 !** 20 0.235806 0.250000 0.972179 3.1977 1.8039 45.3251 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2271964710 0.0000000000 -0.0492019518 b_vector -0.0000000000 7.2157666251 -0.0000000000 c_vector -0.1616625384 -0.0000000000 46.6340628333 -- stress tensor obtained from iteration_unit_cell 30 -- 0.0000017966 0.0000000000 0.0000027016 0.0000000000 -0.0000065046 0.0000000000 0.0000027016 0.0000000000 -0.0000032019 -- current cps and pos -- 4.2879452038 5.4118249688 12.0364029329 0.3043271909 0.7500000000 0.2584243296 8.4040159345 5.4118249688 10.6117442644 0.5932935574 0.7500000000 0.2281794641 3.8063415484 1.8039416563 9.3010160357 0.2698093512 0.2500000000 0.1997314970 10.4619710297 1.8039416563 9.1086330591 0.7375784132 0.2500000000 0.1960996491 0.0631599416 1.8039416563 6.8497798048 0.0061084812 0.2500000000 0.1468900614 6.9787611800 1.8039416563 6.1664840365 0.4920310174 0.2500000000 0.1327504521 0.0042728430 5.4118249688 4.2055740834 0.0013250814 0.7500000000 0.0901838490 7.1257274501 5.4118249688 3.5959987329 0.5017347586 0.7500000000 0.0776403522 3.3673117361 5.4118249688 1.2816115471 0.2369964473 0.7500000000 0.0277323518 10.8678416251 5.4118249688 1.2597921454 0.7641940709 0.7500000000 0.0278206939 9.7775887289 1.8039416563 34.5484579486 0.6956728091 0.2500000000 0.7415756704 5.6615179981 1.8039416563 35.9731166171 0.4067064426 0.2500000000 0.7718205359 10.2591923843 5.4118249688 37.2838448458 0.7301906488 0.7500000000 0.8002685030 3.6035629030 5.4118249688 37.4762278224 0.2624215868 0.7500000000 0.8039003509 -0.2248224799 5.4118249688 39.7842830284 -0.0061084812 0.7500000000 0.8531099386 7.0867727526 5.4118249688 40.4183768450 0.5079689826 0.7500000000 0.8672495479 -0.1659353813 1.8039416563 42.4284887499 -0.0013250814 0.2500000000 0.9098161510 6.9398064826 1.8039416563 42.9888621486 0.4982652414 0.2500000000 0.9223596478 10.6982221966 1.8039416563 45.3032493344 0.7630035527 0.2500000000 0.9722676482 3.1976923076 1.8039416563 45.3250687361 0.2358059291 0.2500000000 0.9721793061 -- max. stress : 0.0000065046 -- -- force acting on the unit cell -- a_vector 0.0000254277 -0.0000000000 0.0000385934 b_vector -0.0000000000 -0.0000469358 0.0000000000 c_vector 0.0001256950 0.0000000000 -0.0001497531 !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0000198995 -0.0000000000 -0.0006123885 b_vector -0.0000000000 0.0011779532 -0.0000000000 c_vector -0.0020510353 -0.0000000000 -0.0110618155 max: 0.0110618155 -- new lattice -- a_vector 14.2272163705 0.0000000000 -0.0498143402 b_vector -0.0000000000 7.2169445783 -0.0000000000 c_vector -0.1637135736 -0.0000000000 46.6230010177 -- new cps and pos -- 4.2874212223 5.4127084337 12.0333579242 0.3043271909 0.7500000000 0.2584243296 8.4035597366 5.4127084337 10.6088568591 0.5932935574 0.7500000000 0.2281794641 3.8059372611 1.8042361446 9.2986414146 0.2698093512 0.2500000000 0.1997314970 10.4615834998 1.8042361446 9.1060121565 0.7375784132 0.2500000000 0.1960996491 0.0628587864 1.8042361446 6.8481511933 0.0061084812 0.2500000000 0.1468900614 6.9784986953 1.8042361446 6.1647142614 0.4920310174 0.2500000000 0.1327504521 0.0040878991 5.4127084337 4.2045756748 0.0013250814 0.7500000000 0.0901838490 7.1255781912 5.4127084337 3.5948326331 0.5017347586 0.7500000000 0.0776403522 3.3672595721 5.4127084337 1.2811596431 0.2369964473 0.7500000000 0.0277323518 10.8677997709 5.4127084337 1.2590164143 0.7641940709 0.7500000000 0.0278206939 9.7760815745 1.8042361446 34.5398287533 0.6956728091 0.2500000000 0.7415756704 5.6599430602 1.8042361446 35.9643298184 0.4067064426 0.2500000000 0.7718205359 10.2575655358 5.4127084337 37.2745452629 0.7301906488 0.7500000000 0.8002685030 3.6019192971 5.4127084337 37.4671745210 0.2624215868 0.7500000000 0.8039003509 -0.2265723601 5.4127084337 39.7748498244 -0.0061084812 0.7500000000 0.8531099386 7.0850041015 5.4127084337 40.4084724161 0.5079689826 0.7500000000 0.8672495479 -0.1678014727 1.8042361446 42.4184253429 -0.0013250814 0.2500000000 0.9098161510 6.9379246056 1.8042361446 42.9783540444 0.4982652414 0.2500000000 0.9223596478 10.6962432247 1.8042361446 45.2920270344 0.7630035527 0.2500000000 0.9722676482 3.1957030260 1.8042361446 45.3141702631 0.2358059291 0.2500000000 0.9721793061 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4416 -0.0000 0.0005 14.2272 -0.0000 -0.1637 0.0000 0.8706 0.0000 0.0000 7.2169 -0.0000 0.0016 0.0000 0.1348 -0.0498 -0.0000 46.6230 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.22730 a2= 7.21694 a3= 46.62329 a.u. a = 90.00000 b = 90.40180 g = 90.00000 deg. axis angle 18.74746 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4416 -0.0000 0.0005 14.2272 -0.0000 -0.1637 0.0000 0.8706 0.0000 0.0000 7.2169 -0.0000 0.0016 0.0000 0.1348 -0.0498 -0.0000 46.6230 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.287421222 5.412708434 12.033357924 0.000000000 2 8.403559737 5.412708434 10.608856859 0.000000000 3 3.805937261 1.804236145 9.298641415 0.000000000 4 10.461583500 1.804236145 9.106012156 0.000000000 5 0.062858786 1.804236145 6.848151193 0.000000000 6 6.978498695 1.804236145 6.164714261 0.000000000 7 0.004087899 5.412708434 4.204575675 0.000000000 8 7.125578191 5.412708434 3.594832633 0.000000000 9 3.367259572 5.412708434 1.281159643 0.000000000 10 10.867799771 5.412708434 1.259016414 0.000000000 11 9.776081575 1.804236145 34.539828753 0.000000000 12 5.659943060 1.804236145 35.964329818 0.000000000 13 10.257565536 5.412708434 37.274545263 0.000000000 14 3.601919297 5.412708434 37.467174521 0.000000000 15 -0.226572360 5.412708434 39.774849824 0.000000000 16 7.085004102 5.412708434 40.408472416 0.000000000 17 -0.167801473 1.804236145 42.418425343 0.000000000 18 6.937924606 1.804236145 42.978354044 0.000000000 19 10.696243225 1.804236145 45.292027034 0.000000000 20 3.195703026 1.804236145 45.314170263 0.000000000 === Symmetrized internal coordinates === 1 0.304327191 0.750000000 0.258424330 2 0.593293557 0.750000000 0.228179464 3 0.269809351 0.250000000 0.199731497 4 0.737578413 0.250000000 0.196099649 5 0.006108481 0.250000000 0.146890061 6 0.492031017 0.250000000 0.132750452 7 0.001325081 0.750000000 0.090183849 8 0.501734759 0.750000000 0.077640352 9 0.236996447 0.750000000 0.027732352 10 0.764194071 0.750000000 0.027820694 11 0.695672809 0.250000000 0.741575670 12 0.406706443 0.250000000 0.771820536 13 0.730190649 0.750000000 0.800268503 14 0.262421587 0.750000000 0.803900351 15 -0.006108481 0.750000000 0.853109939 16 0.507968983 0.750000000 0.867249548 17 -0.001325081 0.250000000 0.909816151 18 0.498265241 0.250000000 0.922359648 19 0.763003553 0.250000000 0.972267648 20 0.235805929 0.250000000 0.972179306 === Lattice parameters === a ,b ,c = 14.22730358 7.21694458 46.62328845 Bohr alpha,beta,gamma = 90.00000000 90.40180076 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 3.6085 0.0000 1.0000 0.0000 0.5000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 -0.0000 -0.0000 1.0000 -0.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 3.6085 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 60 KNXP,KNYP,KNZP = 19 10 60 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 60 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5189 41355 41355 !pwBS kgp_reduced = 41355 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 41355 !kgp = 41355 !kgp_reduced = 41355 !|| ista_kngp, iend_kngp = 1, 2068, mp_kngp = 2068, kngp = 41355 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 634 n_rGpv = 19 10 60 mmdim = 38 20 120 !pwBS: g_list size = 38 20 120 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 62684800 51874752 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 52019072 52046144 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3265 0.0670 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1088 0.0670 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5199 5199 6467 !# JJT(=sum(iba)) = 10348 MEAN GRV = 3.99993251 !# pwbs kg_gamma = 0 ! iba( 1) = 5149, nbase( 5149, 1) = 6467 ! iba( 2) = 5199, nbase( 5199, 2) = 5875 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2068, mp_kgpm = 2068, kgpm = 41355 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5149 <> !|| ik = 2 iba( 2) = 5199 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.001994534654 !PP TOTAL ENERGY CORRECTION FROM PS = -0.1994534654D-02 alf = 2.166667 aamin = 13.000000 ! kg = 41355 newldg = 13761 Ewald sum = 0.226086216450D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 13 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.88600 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 15 m_ES_Vnonlocal_W 0.03500 8 3 4 13 m_ES_WF_in_Rspace(1) 0.03000 42 4 5 11 betar_dot_Psi 0.03000 12 5 6 2 m_PP_vanderbilt_type 0.01700 2 6 7 10 modified_gram_schmidt 0.01600 4 7 8 26 m_Force_term_drv_of_flmt 0.01600 1 8 9 16 evolve_WFs_in_subspace 0.01500 2 9 10 4 m_PP_local_part 0.01100 1 10 11 12 energy_eigen_values 0.01100 4 11 12 22 m_CD_softpart 0.00700 1 12 13 25 m_CD_mix_pulay 0.00100 1 13 <> ---- iteration(total, unitcell, ionic, elelctronic) = 1548 31 1 1 ---- TOTAL ENERGY FOR 1548 -TH ITER= -47.167720237909 edel = 0.314375D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.678096342389 HA= 224.826508743540 XC= -21.825698701818 LO= -545.175015082550 NL= 17.242172010065 EW= 226.086216450465 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1120, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 1548) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06200 23.85 6 1 2 17 decide_correction_vector 0.05600 21.54 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04500 17.31 54 3 4 20 prepare_Hloc_phi 0.03900 15.00 6 4 5 15 m_ES_Vnonlocal_W 0.03500 13.46 8 5 6 11 betar_dot_Psi 0.02600 10.00 10 6 7 8 m_XC_cal_potential 0.02400 9.23 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.77 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.23 6 9 10 22 m_CD_softpart 0.00700 2.69 1 10 Total cputime of ( 1548 )-th iteration 0.26000 / 331.677 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1549 31 1 2 ---- TOTAL ENERGY FOR 1549 -TH ITER= -75.805201606543 edel = -0.286375D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.852700875688 HA= 321.591385334641 XC= -24.230051939409 LO= -652.887121881366 NL= 20.782252052538 EW= 226.086216450465 PC= 0.000000000000 EN= -0.000582499101 PHYSICALLY CORRECT ENERGY = -75.804910356993 ### Warning(4202): Number of <> = 184, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1550 31 1 3 ---- TOTAL ENERGY FOR 1550 -TH ITER= -77.620620596538 edel = -0.181542D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.694535471734 HA= 320.436563545424 XC= -24.369489855809 LO= -651.174363103625 NL= 19.705916895272 EW= 226.086216450465 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 20, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1551 31 1 4 ---- TOTAL ENERGY FOR 1551 -TH ITER= -78.145966390036 edel = -0.525346D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.214848262019 HA= 316.747974583300 XC= -24.270856459745 LO= -646.866767482362 NL= 18.942618256287 EW= 226.086216450465 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1552 31 1 5 ---- TOTAL ENERGY FOR 1552 -TH ITER= -78.440200149453 edel = -0.294234D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.306649742157 HA= 311.581489817871 XC= -23.951250824189 LO= -640.104880410812 NL= 17.641575075055 EW= 226.086216450465 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1553 31 1 6 ---- TOTAL ENERGY FOR 1553 -TH ITER= -78.472635603700 edel = -0.324355D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.312315180727 HA= 310.864633049645 XC= -23.951635608608 LO= -639.388191820024 NL= 17.604027144093 EW= 226.086216450465 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1554 31 1 7 ---- TOTAL ENERGY FOR 1554 -TH ITER= -78.513478477314 edel = -0.408429D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.291524312138 HA= 309.362340840170 XC= -23.944481134893 LO= -637.792120709062 NL= 17.483041763868 EW= 226.086216450465 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1555 31 1 8 ---- TOTAL ENERGY FOR 1555 -TH ITER= -78.525312958629 edel = -0.118345D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.265694177867 HA= 308.848378840215 XC= -23.934645782331 LO= -637.245311348464 NL= 17.454354703618 EW= 226.086216450465 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1556 31 1 9 ---- TOTAL ENERGY FOR 1556 -TH ITER= -78.567044732421 edel = -0.417318D-01 : SOLVER = SUBMAT + RMM3 KI= 30.186631415777 HA= 306.472261883676 XC= -23.903872789516 LO= -634.847591883370 NL= 17.439310190546 EW= 226.086216450465 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1212, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 1556) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03600 22.36 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02800 17.39 36 2 3 8 m_XC_cal_potential 0.02300 14.29 2 3 4 11 betar_dot_Psi 0.02200 13.66 10 4 5 16 evolve_WFs_in_subspace 0.01400 8.70 2 5 6 10 modified_gram_schmidt 0.01300 8.07 2 6 7 22 m_CD_softpart 0.00700 4.35 1 7 8 12 energy_eigen_values 0.00600 3.73 2 8 9 25 m_CD_mix_pulay 0.00100 0.62 1 9 Total cputime of ( 1556 )-th iteration 0.16100 / 333.664 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1557 31 1 10 ---- TOTAL ENERGY FOR 1557 -TH ITER= -78.585941105307 edel = -0.188964D-01 : SOLVER = SUBMAT + RMM3 KI= 30.128859913347 HA= 304.614658062375 XC= -23.882450091965 LO= -632.945811083962 NL= 17.412585644432 EW= 226.086216450465 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1099, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1558 31 1 11 ---- TOTAL ENERGY FOR 1558 -TH ITER= -78.594540241132 edel = -0.859914D-02 : SOLVER = SUBMAT + RMM3 KI= 30.118383425360 HA= 304.045330195672 XC= -23.878590869753 LO= -632.372343066839 NL= 17.406463623964 EW= 226.086216450465 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3559, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1559 31 1 12 ---- TOTAL ENERGY FOR 1559 -TH ITER= -78.599239012368 edel = -0.469877D-02 : SOLVER = SUBMAT + RMM3 KI= 30.097581647020 HA= 302.778864987138 XC= -23.870703731146 LO= -631.085532733056 NL= 17.394334367210 EW= 226.086216450465 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3801, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1560 31 1 13 ---- TOTAL ENERGY FOR 1560 -TH ITER= -78.603389667868 edel = -0.415066D-02 : SOLVER = SUBMAT + RMM3 KI= 30.078970346606 HA= 302.114954287733 XC= -23.862569029702 LO= -630.415688055993 NL= 17.394726333022 EW= 226.086216450465 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4177, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1561 31 1 14 ---- TOTAL ENERGY FOR 1561 -TH ITER= -78.604096137741 edel = -0.706470D-03 : SOLVER = SUBMAT + RMM3 KI= 30.058626966521 HA= 301.613797257785 XC= -23.853382761806 LO= -629.896293027583 NL= 17.386938976877 EW= 226.086216450465 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3050, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1562 31 1 15 ---- TOTAL ENERGY FOR 1562 -TH ITER= -78.604823093104 edel = -0.726955D-03 : SOLVER = SUBMAT + RMM3 KI= 30.048839144211 HA= 301.693633673545 XC= -23.850824069225 LO= -629.958940118658 NL= 17.376251826557 EW= 226.086216450465 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2698, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1563 31 1 16 ---- TOTAL ENERGY FOR 1563 -TH ITER= -78.604489191066 edel = 0.333902D-03 : SOLVER = SUBMAT + RMM3 KI= 30.041396979319 HA= 301.826169723157 XC= -23.848056962383 LO= -630.079989841679 NL= 17.369774460055 EW= 226.086216450465 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 873, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1564 31 1 17 ---- TOTAL ENERGY FOR 1564 -TH ITER= -78.605003940722 edel = -0.514750D-03 : SOLVER = SUBMAT + RMM3 KI= 30.033229443641 HA= 301.681894627082 XC= -23.845314793892 LO= -629.927842703976 NL= 17.366813035958 EW= 226.086216450465 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1565 31 1 18 ---- TOTAL ENERGY FOR 1565 -TH ITER= -78.605065865197 edel = -0.619245D-04 : SOLVER = SUBMAT + RMM3 KI= 30.026207857970 HA= 301.466474825145 XC= -23.842579856811 LO= -629.706504851577 NL= 17.365119709611 EW= 226.086216450465 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1566 31 1 19 ---- TOTAL ENERGY FOR 1566 -TH ITER= -78.605155147058 edel = -0.892819D-04 : SOLVER = SUBMAT + RMM3 KI= 30.029019460681 HA= 301.474063473418 XC= -23.843603791708 LO= -629.718355576070 NL= 17.367504836156 EW= 226.086216450465 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1567 31 1 20 ---- TOTAL ENERGY FOR 1567 -TH ITER= -78.605182571342 edel = -0.274243D-04 : SOLVER = SUBMAT + RMM3 KI= 30.027586138648 HA= 301.359626949017 XC= -23.842879736329 LO= -629.602057671071 NL= 17.366325297928 EW= 226.086216450465 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1568 31 1 21 ---- TOTAL ENERGY FOR 1568 -TH ITER= -78.605194707478 edel = -0.121361D-04 : SOLVER = SUBMAT + RMM3 KI= 30.026989734386 HA= 301.346610306091 XC= -23.842675747278 LO= -629.588469369641 NL= 17.366133918499 EW= 226.086216450465 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1569 31 1 22 ---- TOTAL ENERGY FOR 1569 -TH ITER= -78.605198177626 edel = -0.347015D-05 : SOLVER = SUBMAT + RMM3 KI= 30.027587022934 HA= 301.367317283421 XC= -23.842898386971 LO= -629.610066793482 NL= 17.366646246006 EW= 226.086216450465 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1570 31 1 23 ---- TOTAL ENERGY FOR 1570 -TH ITER= -78.605198613017 edel = -0.435391D-06 : SOLVER = SUBMAT + RMM3 KI= 30.027247997081 HA= 301.354547614769 XC= -23.842754975555 LO= -629.596869217162 NL= 17.366413517384 EW= 226.086216450465 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1571 31 1 24 ---- TOTAL ENERGY FOR 1571 -TH ITER= -78.605199367338 edel = -0.754321D-06 : SOLVER = SUBMAT + RMM3 KI= 30.027607380836 HA= 301.373599253494 XC= -23.842898854865 LO= -629.616264447954 NL= 17.366540850686 EW= 226.086216450465 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 1571) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03400 20.24 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02700 16.07 36 2 3 11 betar_dot_Psi 0.02700 16.07 10 3 4 8 m_XC_cal_potential 0.02400 14.29 2 4 5 10 modified_gram_schmidt 0.01800 10.71 2 5 6 16 evolve_WFs_in_subspace 0.01400 8.33 2 6 7 22 m_CD_softpart 0.00700 4.17 1 7 8 12 energy_eigen_values 0.00500 2.98 2 8 9 23 m_CD_hardpart 0.00100 0.60 1 9 10 25 m_CD_mix_pulay 0.00100 0.60 1 10 Total cputime of ( 1571 )-th iteration 0.16800 / 336.090 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1572 31 1 25 ---- TOTAL ENERGY FOR 1572 -TH ITER= -78.605199826355 edel = -0.459017D-06 : SOLVER = SUBMAT + RMM3 KI= 30.027577214641 HA= 301.376604473341 XC= -23.842883493396 LO= -629.619215632400 NL= 17.366501160995 EW= 226.086216450465 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 1572) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03200 19.75 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02900 17.90 36 2 3 11 betar_dot_Psi 0.02600 16.05 10 3 4 8 m_XC_cal_potential 0.02400 14.81 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.26 2 5 6 10 modified_gram_schmidt 0.01200 7.41 2 6 7 22 m_CD_softpart 0.00700 4.32 1 7 8 12 energy_eigen_values 0.00600 3.70 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 10 25 m_CD_mix_pulay 0.00100 0.62 1 10 Total cputime of ( 1572 )-th iteration 0.16200 / 336.252 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1573 31 1 26 ---- TOTAL ENERGY FOR 1573 -TH ITER= -78.605200209512 edel = -0.383157D-06 : SOLVER = SUBMAT + RMM3 KI= 30.027490572743 HA= 301.379202319034 XC= -23.842846593884 LO= -629.621739192638 NL= 17.366476234767 EW= 226.086216450465 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1574 31 1 27 ---- TOTAL ENERGY FOR 1574 -TH ITER= -78.605200257672 edel = -0.481600D-07 : SOLVER = SUBMAT + RMM3 KI= 30.027389799016 HA= 301.378542412701 XC= -23.842804889106 LO= -629.620968063203 NL= 17.366424032454 EW= 226.086216450465 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1575 31 1 28 ---- TOTAL ENERGY FOR 1575 -TH ITER= -78.605200315433 edel = -0.577606D-07 : SOLVER = SUBMAT + RMM3 KI= 30.027386327568 HA= 301.375672179222 XC= -23.842803794084 LO= -629.618089836566 NL= 17.366418357961 EW= 226.086216450465 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1576 31 1 29 ---- TOTAL ENERGY FOR 1576 -TH ITER= -78.605200338999 edel = -0.235658D-07 : SOLVER = SUBMAT + RMM3 KI= 30.027363601695 HA= 301.374394750340 XC= -23.842794517804 LO= -629.616784712470 NL= 17.366404088775 EW= 226.086216450465 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1577 31 1 30 ---- TOTAL ENERGY FOR 1577 -TH ITER= -78.605200343147 edel = -0.414850D-08 : SOLVER = SUBMAT + RMM3 KI= 30.027371912627 HA= 301.375396387751 XC= -23.842797800967 LO= -629.617800680473 NL= 17.366413387448 EW= 226.086216450465 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1578 31 1 31 ---- TOTAL ENERGY FOR 1578 -TH ITER= -78.605200348291 edel = -0.514397D-08 : SOLVER = SUBMAT + RMM3 KI= 30.027374205658 HA= 301.375287722992 XC= -23.842798354199 LO= -629.617694507638 NL= 17.366414134430 EW= 226.086216450465 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1579 31 1 32 ---- TOTAL ENERGY FOR 1579 -TH ITER= -78.605200350818 edel = -0.252713D-08 : SOLVER = SUBMAT + RMM3 KI= 30.027372525479 HA= 301.374987352030 XC= -23.842797834656 LO= -629.617389606393 NL= 17.366410762257 EW= 226.086216450465 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1580 31 1 33 ---- TOTAL ENERGY FOR 1580 -TH ITER= -78.605200352397 edel = -0.157857D-08 : SOLVER = SUBMAT + RMM3 KI= 30.027370797224 HA= 301.374918674341 XC= -23.842797041203 LO= -629.617317675660 NL= 17.366408442436 EW= 226.086216450465 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1579D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.921939183218D-03 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 1580 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 4 10.461583 1.804236 9.106012 -0.000010 0.000000 0.000922 0.000922 !forc 2 14 3.601919 5.412708 37.467175 0.000010 0.000000 -0.000922 0.000922 !forc 3 12 5.659943 1.804236 35.964330 -0.000293 0.000000 -0.000870 0.000918 !forc 4 2 8.403560 5.412708 10.608857 0.000293 0.000000 0.000870 0.000918 !forc 5 1 4.287421 5.412708 12.033358 0.000365 0.000000 0.000650 0.000745 !forc 6 11 9.776082 1.804236 34.539829 -0.000365 0.000000 -0.000650 0.000745 !forc 7 13 10.257566 5.412708 37.274545 -0.000005 0.000000 -0.000632 0.000632 !forc 8 3 3.805937 1.804236 9.298641 0.000005 0.000000 0.000632 0.000632 !forc 9 5 0.062859 1.804236 6.848151 -0.000208 0.000000 0.000551 0.000589 !forc 10 15 -0.226572 5.412708 39.774850 0.000208 0.000000 -0.000551 0.000589 STRESS TENSOR KI 0.0041585189 0.0000000000 0.0000114821 0.0000000000 0.0041633186 0.0000000000 0.0000114821 0.0000000000 0.0042234064 STRESS TENSOR G1 -0.0004125439 -0.0000000000 -0.0000044559 -0.0000000000 -0.0004108806 0.0000000000 -0.0000044559 0.0000000000 -0.0004223995 STRESS TENSOR G2 0.0002923194 0.0000000000 0.0000029507 0.0000000000 0.0002922317 0.0000000000 0.0000029507 0.0000000000 0.0002982689 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014056802 -0.0000000000 0.0000000000 -0.0000000000 -0.0014056802 0.0000000000 -0.0000000000 0.0000000000 -0.0014056802 STRESS TENSOR XC -0.0015259046 -0.0000000000 -0.0000015052 -0.0000000000 -0.0015243291 0.0000000000 -0.0000015052 0.0000000000 -0.0015298108 STRESS TENSOR LO -0.1271912262 -0.0000000000 0.0015576841 -0.0000000000 -0.1290578196 0.0000000000 0.0015576841 0.0000000000 0.1228547971 STRESS TENSOR HA 0.0614773048 0.0000000000 -0.0005967632 0.0000000000 0.0622590143 0.0000000000 -0.0005967632 0.0000000000 -0.0607800929 STRESS TENSOR NL 0.0050882375 0.0000000000 -0.0000504928 0.0000000000 0.0050901848 0.0000000000 -0.0000504928 0.0000000000 0.0050580250 STRESS TENSOR EW 0.0579950475 0.0000000000 -0.0009175387 0.0000000000 0.0590627434 0.0000000000 -0.0009175387 0.0000000000 -0.0698291015 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000019779 -0.0000000000 0.0000028663 -0.0000000000 -0.0000068875 0.0000000000 0.0000028663 0.0000000000 -0.0000027768 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000019779 -0.0000000000 0.0000028663 -0.0000000000 -0.0000068875 0.0000000000 0.0000028663 0.0000000000 -0.0000027768 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.28742122 5.41270843 12.03335792 0.3043272 0.7500000 0.2584243 !ion 2 8.40355974 5.41270843 10.60885686 0.5932936 0.7500000 0.2281795 !ion 3 3.80593726 1.80423614 9.29864141 0.2698094 0.2500000 0.1997315 !ion 4 10.46158350 1.80423614 9.10601216 0.7375784 0.2500000 0.1960996 !ion 5 0.06285879 1.80423614 6.84815119 0.0061085 0.2500000 0.1468901 !ion 6 6.97849870 1.80423614 6.16471426 0.4920310 0.2500000 0.1327505 !ion 7 0.00408790 5.41270843 4.20457567 0.0013251 0.7500000 0.0901838 !ion 8 7.12557819 5.41270843 3.59483263 0.5017348 0.7500000 0.0776404 !ion 9 3.36725957 5.41270843 1.28115964 0.2369964 0.7500000 0.0277324 !ion 10 10.86779977 5.41270843 1.25901641 0.7641941 0.7500000 0.0278207 !ion 11 9.77608157 1.80423614 34.53982875 0.6956728 0.2500000 0.7415757 !ion 12 5.65994306 1.80423614 35.96432982 0.4067064 0.2500000 0.7718205 !ion 13 10.25756554 5.41270843 37.27454526 0.7301906 0.7500000 0.8002685 !ion 14 3.60191930 5.41270843 37.46717452 0.2624216 0.7500000 0.8039004 !ion 15 -0.22657236 5.41270843 39.77484982 -0.0061085 0.7500000 0.8531099 !ion 16 7.08500410 5.41270843 40.40847242 0.5079690 0.7500000 0.8672495 !ion 17 -0.16780147 1.80423614 42.41842534 -0.0013251 0.2500000 0.9098162 !ion 18 6.93792461 1.80423614 42.97835404 0.4982652 0.2500000 0.9223596 !ion 19 10.69624322 1.80423614 45.29202703 0.7630036 0.2500000 0.9722676 !ion 20 3.19570303 1.80423614 45.31417026 0.2358059 0.2500000 0.9721793 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05571312 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.002320 0.012730 0.019856 0.067368 0.078814 0.094909 ik = 2 0.026137 0.038647 0.045316 0.094605 0.095847 0.126190 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.03400 8 2 3 11 betar_dot_Psi 0.02600 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02400 36 4 5 26 m_Force_term_drv_of_flmt 0.01700 1 5 6 16 evolve_WFs_in_subspace 0.01500 2 6 7 10 modified_gram_schmidt 0.01200 2 7 8 22 m_CD_softpart 0.00600 1 8 9 12 energy_eigen_values 0.00500 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 28 m_Force_term_Elocal_and_Epc 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.304327 0.750000 0.258424 4.2874 5.4127 12.0334 1 1 1 !** 2 0.593294 0.750000 0.228179 8.4036 5.4127 10.6089 1 1 1 !** 3 0.269809 0.250000 0.199731 3.8059 1.8042 9.2986 1 1 1 !** 4 0.737578 0.250000 0.196100 10.4616 1.8042 9.1060 1 1 1 !** 5 0.006108 0.250000 0.146890 0.0629 1.8042 6.8482 1 1 1 !** 6 0.492031 0.250000 0.132750 6.9785 1.8042 6.1647 1 1 1 !** 7 0.001325 0.750000 0.090184 0.0041 5.4127 4.2046 1 1 1 !** 8 0.501735 0.750000 0.077640 7.1256 5.4127 3.5948 1 1 1 !** 9 0.236996 0.750000 0.027732 3.3673 5.4127 1.2812 1 1 1 !** 10 0.764194 0.750000 0.027821 10.8678 5.4127 1.2590 1 1 1 !** 11 0.695673 0.250000 0.741576 9.7761 1.8042 34.5398 1 1 1 !** 12 0.406706 0.250000 0.771821 5.6599 1.8042 35.9643 1 1 1 !** 13 0.730191 0.750000 0.800269 10.2576 5.4127 37.2745 1 1 1 !** 14 0.262422 0.750000 0.803900 3.6019 5.4127 37.4672 1 1 1 !** 15 -0.006108 0.750000 0.853110 -0.2266 5.4127 39.7748 1 1 1 !** 16 0.507969 0.750000 0.867250 7.0850 5.4127 40.4085 1 1 1 !** 17 -0.001325 0.250000 0.909816 -0.1678 1.8042 42.4184 1 1 1 !** 18 0.498265 0.250000 0.922360 6.9379 1.8042 42.9784 1 1 1 !** 19 0.763004 0.250000 0.972268 10.6962 1.8042 45.2920 1 1 1 !** 20 0.235806 0.250000 0.972179 3.1957 1.8042 45.3142 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2272163705 0.0000000000 -0.0498143402 b_vector -0.0000000000 7.2169445783 -0.0000000000 c_vector -0.1637135736 -0.0000000000 46.6230010177 -- stress tensor obtained from iteration_unit_cell 31 -- 0.0000019779 -0.0000000000 0.0000028663 -0.0000000000 -0.0000068875 0.0000000000 0.0000028663 0.0000000000 -0.0000027768 -- current cps and pos -- 4.2874212223 5.4127084337 12.0333579242 0.3043271909 0.7500000000 0.2584243296 8.4035597366 5.4127084337 10.6088568591 0.5932935574 0.7500000000 0.2281794641 3.8059372611 1.8042361446 9.2986414146 0.2698093512 0.2500000000 0.1997314970 10.4615834998 1.8042361446 9.1060121565 0.7375784132 0.2500000000 0.1960996491 0.0628587864 1.8042361446 6.8481511933 0.0061084812 0.2500000000 0.1468900614 6.9784986953 1.8042361446 6.1647142614 0.4920310174 0.2500000000 0.1327504521 0.0040878991 5.4127084337 4.2045756748 0.0013250814 0.7500000000 0.0901838490 7.1255781912 5.4127084337 3.5948326331 0.5017347586 0.7500000000 0.0776403522 3.3672595721 5.4127084337 1.2811596431 0.2369964473 0.7500000000 0.0277323518 10.8677997709 5.4127084337 1.2590164143 0.7641940709 0.7500000000 0.0278206939 9.7760815745 1.8042361446 34.5398287533 0.6956728091 0.2500000000 0.7415756704 5.6599430602 1.8042361446 35.9643298184 0.4067064426 0.2500000000 0.7718205359 10.2575655358 5.4127084337 37.2745452629 0.7301906488 0.7500000000 0.8002685030 3.6019192971 5.4127084337 37.4671745210 0.2624215868 0.7500000000 0.8039003509 -0.2265723601 5.4127084337 39.7748498244 -0.0061084812 0.7500000000 0.8531099386 7.0850041015 5.4127084337 40.4084724161 0.5079689826 0.7500000000 0.8672495479 -0.1678014727 1.8042361446 42.4184253429 -0.0013250814 0.2500000000 0.9098161510 6.9379246056 1.8042361446 42.9783540444 0.4982652414 0.2500000000 0.9223596478 10.6962432247 1.8042361446 45.2920270344 0.7630035527 0.2500000000 0.9722676482 3.1957030260 1.8042361446 45.3141702631 0.2358059291 0.2500000000 0.9721793061 -- max. stress : 0.0000068875 -- -- force acting on the unit cell -- a_vector 0.0000279971 -0.0000000000 0.0000409174 b_vector -0.0000000000 -0.0000497065 0.0000000000 c_vector 0.0001333104 0.0000000000 -0.0001299309 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0000542747 -0.0000000000 -0.0004518072 b_vector -0.0000000000 0.0009097558 -0.0000000000 c_vector -0.0015184210 -0.0000000000 -0.0093762377 max: 0.0093762377 -- new lattice -- a_vector 14.2272706452 0.0000000000 -0.0502661475 b_vector -0.0000000000 7.2178543341 -0.0000000000 c_vector -0.1652319946 -0.0000000000 46.6136247800 -- new cps and pos -- 4.2870453426 5.4133907506 12.0307973790 0.3043271909 0.7500000000 0.2584243296 8.4032454650 5.4133907506 10.6064493399 0.5932935574 0.7500000000 0.2281794641 3.8056486284 1.8044635835 9.2966467828 0.2698093512 0.2500000000 0.1997314970 10.4613257698 1.8044635835 9.1038402363 0.7375784132 0.2500000000 0.1960996491 0.0626360770 1.8044635835 6.8467711573 0.0061084812 0.2500000000 0.1468900614 6.9783238291 1.8044635835 6.1632472584 0.4920310174 0.2500000000 0.1327504521 0.0039510339 5.4133907506 4.2037294909 0.0013250814 0.7500000000 0.0901838490 7.1254875320 5.4133907506 3.5938779713 0.5017347586 0.7500000000 0.0776403522 3.3672303257 5.4133907506 1.2807925412 0.2369964473 0.7500000000 0.0277323518 10.8677990038 5.4133907506 1.2584102925 0.7641940709 0.7500000000 0.0278206939 9.7749933079 1.8044635835 34.5325612535 0.6956728091 0.2500000000 0.7415756704 5.6587931856 1.8044635835 35.9569092926 0.4067064426 0.2500000000 0.7718205359 10.2563900222 5.4133907506 37.2667118498 0.7301906488 0.7500000000 0.8002685030 3.6007128807 5.4133907506 37.4595183962 0.2624215868 0.7500000000 0.8039003509 -0.2278680717 5.4133907506 39.7668536227 -0.0061084812 0.7500000000 0.8531099386 7.0837148215 5.4133907506 40.4001113741 0.5079689826 0.7500000000 0.8672495479 -0.1691830286 1.8044635835 42.4098952890 -0.0013250814 0.2500000000 0.9098161510 6.9365511186 1.8044635835 42.9694806613 0.4982652414 0.2500000000 0.9223596478 10.6948083249 1.8044635835 45.2825660913 0.7630035527 0.2500000000 0.9722676482 3.1942396468 1.8044635835 45.3049483400 0.2358059291 0.2500000000 0.9721793061 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4416 -0.0000 0.0005 14.2273 -0.0000 -0.1652 0.0000 0.8705 0.0000 0.0000 7.2179 -0.0000 0.0016 0.0000 0.1348 -0.0503 -0.0000 46.6136 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.22736 a2= 7.21785 a3= 46.61392 a.u. a = 90.00000 b = 90.40553 g = 90.00000 deg. axis angle 18.75016 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4416 -0.0000 0.0005 14.2273 -0.0000 -0.1652 0.0000 0.8705 0.0000 0.0000 7.2179 -0.0000 0.0016 0.0000 0.1348 -0.0503 -0.0000 46.6136 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.287045343 5.413390751 12.030797379 0.000000000 2 8.403245465 5.413390751 10.606449340 0.000000000 3 3.805648628 1.804463584 9.296646783 0.000000000 4 10.461325770 1.804463584 9.103840236 0.000000000 5 0.062636077 1.804463584 6.846771157 0.000000000 6 6.978323829 1.804463584 6.163247258 0.000000000 7 0.003951034 5.413390751 4.203729491 0.000000000 8 7.125487532 5.413390751 3.593877971 0.000000000 9 3.367230326 5.413390751 1.280792541 0.000000000 10 10.867799004 5.413390751 1.258410293 0.000000000 11 9.774993308 1.804463584 34.532561254 0.000000000 12 5.658793186 1.804463584 35.956909293 0.000000000 13 10.256390022 5.413390751 37.266711850 0.000000000 14 3.600712881 5.413390751 37.459518396 0.000000000 15 -0.227868072 5.413390751 39.766853623 0.000000000 16 7.083714821 5.413390751 40.400111374 0.000000000 17 -0.169183029 1.804463584 42.409895289 0.000000000 18 6.936551119 1.804463584 42.969480661 0.000000000 19 10.694808325 1.804463584 45.282566091 0.000000000 20 3.194239647 1.804463584 45.304948340 0.000000000 === Symmetrized internal coordinates === 1 0.304327191 0.750000000 0.258424330 2 0.593293557 0.750000000 0.228179464 3 0.269809351 0.250000000 0.199731497 4 0.737578413 0.250000000 0.196099649 5 0.006108481 0.250000000 0.146890061 6 0.492031017 0.250000000 0.132750452 7 0.001325081 0.750000000 0.090183849 8 0.501734759 0.750000000 0.077640352 9 0.236996447 0.750000000 0.027732352 10 0.764194071 0.750000000 0.027820694 11 0.695672809 0.250000000 0.741575670 12 0.406706443 0.250000000 0.771820536 13 0.730190649 0.750000000 0.800268503 14 0.262421587 0.750000000 0.803900351 15 -0.006108481 0.750000000 0.853109939 16 0.507968983 0.750000000 0.867249548 17 -0.001325081 0.250000000 0.909816151 18 0.498265241 0.250000000 0.922359648 19 0.763003553 0.250000000 0.972267648 20 0.235805929 0.250000000 0.972179306 === Lattice parameters === a ,b ,c = 14.22735944 7.21785433 46.61391763 Bohr alpha,beta,gamma = 90.00000000 90.40552631 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 3.6089 0.0000 1.0000 0.0000 0.5000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 3.6089 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 60 KNXP,KNYP,KNZP = 19 10 60 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 60 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5189 41363 41363 !pwBS kgp_reduced = 41363 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 41363 !kgp = 41363 !kgp_reduced = 41363 !|| ista_kngp, iend_kngp = 1, 2069, mp_kngp = 2069, kngp = 41363 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 633 n_rGpv = 19 10 60 mmdim = 38 20 120 !pwBS: g_list size = 38 20 120 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 51930432 69973504 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 59859904 59860096 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3264 0.0670 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1088 0.0670 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5199 5199 6467 !# JJT(=sum(iba)) = 10348 MEAN GRV = 3.99988540 !# pwbs kg_gamma = 0 ! iba( 1) = 5149, nbase( 5149, 1) = 6467 ! iba( 2) = 5199, nbase( 5199, 2) = 5871 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2069, mp_kgpm = 2069, kgpm = 41363 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5149 <> !|| ik = 2 iba( 2) = 5199 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.001994677252 !PP TOTAL ENERGY CORRECTION FROM PS = -0.1994677252D-02 alf = 2.166667 aamin = 13.000000 ! kg = 41363 newldg = 13761 Ewald sum = 0.225982010166D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 16 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.89200 1 1 2 8 m_XC_cal_potential 0.08700 4 2 3 15 m_ES_Vnonlocal_W 0.03400 8 3 4 11 betar_dot_Psi 0.03100 12 4 5 13 m_ES_WF_in_Rspace(1) 0.02800 42 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01700 1 7 8 10 modified_gram_schmidt 0.01500 4 8 9 16 evolve_WFs_in_subspace 0.01500 2 9 10 4 m_PP_local_part 0.01100 1 10 11 12 energy_eigen_values 0.01000 4 11 12 22 m_CD_softpart 0.00600 1 12 13 25 m_CD_mix_pulay 0.00100 1 13 14 7 m_CD_initial_CD_by_Gauss_func_kt 0.00100 1 14 15 28 m_Force_term_Elocal_and_Epc 0.00100 1 15 16 30 m_CD_wd_chgq 0.00100 1 16 <> ---- iteration(total, unitcell, ionic, elelctronic) = 1581 32 1 1 ---- TOTAL ENERGY FOR 1581 -TH ITER= -47.205049021577 edel = 0.314002D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.647242195460 HA= 225.026041625518 XC= -21.819066703438 LO= -545.255679889274 NL= 17.214428610944 EW= 225.982010165846 PC= 0.000000000000 EN= -0.000025026633 PHYSICALLY CORRECT ENERGY = -47.205036508260 ### Warning(4202): Number of <> = 1071, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 1581) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06100 23.37 6 1 2 17 decide_correction_vector 0.05700 21.84 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04100 15.71 54 3 4 20 prepare_Hloc_phi 0.03900 14.94 6 4 5 15 m_ES_Vnonlocal_W 0.03500 13.41 8 5 6 11 betar_dot_Psi 0.02500 9.58 10 6 7 8 m_XC_cal_potential 0.02400 9.20 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.75 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.21 6 9 10 22 m_CD_softpart 0.00700 2.68 1 10 Total cputime of ( 1581 )-th iteration 0.26100 / 338.895 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1582 32 1 2 ---- TOTAL ENERGY FOR 1582 -TH ITER= -75.873380560825 edel = -0.286683D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.777376894780 HA= 320.831469159488 XC= -24.216185548858 LO= -652.031586620504 NL= 20.783535388422 EW= 225.982010165846 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 190, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1583 32 1 3 ---- TOTAL ENERGY FOR 1583 -TH ITER= -77.627251057894 edel = -0.175387D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.688817069751 HA= 320.303431137928 XC= -24.367835897098 LO= -650.948685784836 NL= 19.715012250514 EW= 225.982010165846 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 26, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1584 32 1 4 ---- TOTAL ENERGY FOR 1584 -TH ITER= -78.144008414368 edel = -0.516757D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.216480677930 HA= 316.708595534016 XC= -24.271268873285 LO= -646.726221058214 NL= 18.946395139338 EW= 225.982010165846 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1585 32 1 5 ---- TOTAL ENERGY FOR 1585 -TH ITER= -78.441137328661 edel = -0.297129D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.301478233779 HA= 311.456668518787 XC= -23.949526567967 LO= -639.865341154668 NL= 17.633573475562 EW= 225.982010165846 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1586 32 1 6 ---- TOTAL ENERGY FOR 1586 -TH ITER= -78.473954892420 edel = -0.328176D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.312597810374 HA= 310.725094176033 XC= -23.951738769738 LO= -639.144596418852 NL= 17.602678143916 EW= 225.982010165846 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1587 32 1 7 ---- TOTAL ENERGY FOR 1587 -TH ITER= -78.514060549708 edel = -0.401057D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.292677727520 HA= 309.235715650942 XC= -23.944927533961 LO= -637.565434581617 NL= 17.485898021561 EW= 225.982010165846 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1588 32 1 8 ---- TOTAL ENERGY FOR 1588 -TH ITER= -78.523314612235 edel = -0.925406D-02 : SOLVER = SUBMAT + PKOSUGI KI= 30.275356382221 HA= 308.834728761256 XC= -23.938120547029 LO= -637.141568275914 NL= 17.464278901386 EW= 225.982010165846 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1589 32 1 9 ---- TOTAL ENERGY FOR 1589 -TH ITER= -78.551480062503 edel = -0.281655D-01 : SOLVER = SUBMAT + RMM3 KI= 30.218173447539 HA= 307.388514148605 XC= -23.915371062174 LO= -635.683342241194 NL= 17.458535478874 EW= 225.982010165846 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1114, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 1589) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 20.37 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02700 16.67 36 2 3 11 betar_dot_Psi 0.02500 15.43 10 3 4 8 m_XC_cal_potential 0.02400 14.81 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.26 2 5 6 10 modified_gram_schmidt 0.01300 8.02 2 6 7 22 m_CD_softpart 0.00800 4.94 1 7 8 12 energy_eigen_values 0.00500 3.09 2 8 9 25 m_CD_mix_pulay 0.00100 0.62 1 9 Total cputime of ( 1589 )-th iteration 0.16200 / 340.889 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1590 32 1 10 ---- TOTAL ENERGY FOR 1590 -TH ITER= -78.577174605452 edel = -0.256945D-01 : SOLVER = SUBMAT + RMM3 KI= 30.140474164390 HA= 305.257070206142 XC= -23.885941252741 LO= -633.490256016095 NL= 17.419468127005 EW= 225.982010165846 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2598, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 1590) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03500 20.96 8 1 2 8 m_XC_cal_potential 0.02900 17.37 2 2 3 11 betar_dot_Psi 0.02600 15.57 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02400 14.37 36 4 5 16 evolve_WFs_in_subspace 0.01500 8.98 2 5 6 10 modified_gram_schmidt 0.01300 7.78 2 6 7 22 m_CD_softpart 0.00700 4.19 1 7 8 12 energy_eigen_values 0.00500 2.99 2 8 9 23 m_CD_hardpart 0.00100 0.60 1 9 10 25 m_CD_mix_pulay 0.00100 0.60 1 10 Total cputime of ( 1590 )-th iteration 0.16700 / 341.056 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1591 32 1 11 ---- TOTAL ENERGY FOR 1591 -TH ITER= -78.598802813244 edel = -0.216282D-01 : SOLVER = SUBMAT + RMM3 KI= 30.094809664197 HA= 303.162348139242 XC= -23.869587413906 LO= -631.360365314778 NL= 17.391981946154 EW= 225.982010165846 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3991, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1592 32 1 12 ---- TOTAL ENERGY FOR 1592 -TH ITER= -78.602543763934 edel = -0.374095D-02 : SOLVER = SUBMAT + RMM3 KI= 30.074421224991 HA= 301.640585250144 XC= -23.862373771884 LO= -629.822862207871 NL= 17.385675574839 EW= 225.982010165846 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2795, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1593 32 1 13 ---- TOTAL ENERGY FOR 1593 -TH ITER= -78.602252338541 edel = 0.291425D-03 : SOLVER = SUBMAT + RMM3 KI= 30.094572498546 HA= 302.470519700535 XC= -23.868571459071 LO= -630.686152032169 NL= 17.405368787772 EW= 225.982010165846 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3225, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1594 32 1 14 ---- TOTAL ENERGY FOR 1594 -TH ITER= -78.601426023835 edel = 0.826315D-03 : SOLVER = SUBMAT + RMM3 KI= 30.087655919647 HA= 302.735464466779 XC= -23.864810727910 LO= -630.940690688926 NL= 17.398944840730 EW= 225.982010165846 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3020, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1595 32 1 15 ---- TOTAL ENERGY FOR 1595 -TH ITER= -78.604386269446 edel = -0.296025D-02 : SOLVER = SUBMAT + RMM3 KI= 30.059571833436 HA= 301.959737239861 XC= -23.854926590534 LO= -630.135115603321 NL= 17.384336685265 EW= 225.982010165846 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3301, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1596 32 1 16 ---- TOTAL ENERGY FOR 1596 -TH ITER= -78.604671842714 edel = -0.285573D-03 : SOLVER = SUBMAT + RMM3 KI= 30.040988944894 HA= 301.710635975423 XC= -23.847647659071 LO= -629.862851026656 NL= 17.372191756850 EW= 225.982010165846 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 560, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1597 32 1 17 ---- TOTAL ENERGY FOR 1597 -TH ITER= -78.604646063291 edel = 0.257794D-04 : SOLVER = SUBMAT + RMM3 KI= 30.038452742521 HA= 301.747454650713 XC= -23.846953130644 LO= -629.897997764678 NL= 17.372387272950 EW= 225.982010165846 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1598 32 1 18 ---- TOTAL ENERGY FOR 1598 -TH ITER= -78.605006880421 edel = -0.360817D-03 : SOLVER = SUBMAT + RMM3 KI= 30.031011157999 HA= 301.513470325661 XC= -23.844136289318 LO= -629.654839567378 NL= 17.367477326770 EW= 225.982010165846 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1599 32 1 19 ---- TOTAL ENERGY FOR 1599 -TH ITER= -78.605161750534 edel = -0.154870D-03 : SOLVER = SUBMAT + RMM3 KI= 30.032551489534 HA= 301.399036844145 XC= -23.844861620876 LO= -629.543249123001 NL= 17.369350493818 EW= 225.982010165846 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1600 32 1 20 ---- TOTAL ENERGY FOR 1600 -TH ITER= -78.605187114386 edel = -0.253639D-04 : SOLVER = SUBMAT + RMM3 KI= 30.027867958839 HA= 301.239810091302 XC= -23.843014379087 LO= -629.377862757667 NL= 17.366001806381 EW= 225.982010165846 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1601 32 1 21 ---- TOTAL ENERGY FOR 1601 -TH ITER= -78.605191739985 edel = -0.462560D-05 : SOLVER = SUBMAT + RMM3 KI= 30.028368992009 HA= 301.244606200468 XC= -23.843224257640 LO= -629.383506125073 NL= 17.366553284405 EW= 225.982010165846 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1602 32 1 22 ---- TOTAL ENERGY FOR 1602 -TH ITER= -78.605192248047 edel = -0.508062D-06 : SOLVER = SUBMAT + RMM3 KI= 30.027749876940 HA= 301.228181294519 XC= -23.842957474087 LO= -629.366463379080 NL= 17.366287267815 EW= 225.982010165846 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1603 32 1 23 ---- TOTAL ENERGY FOR 1603 -TH ITER= -78.605194294342 edel = -0.204630D-05 : SOLVER = SUBMAT + RMM3 KI= 30.027847774542 HA= 301.236185380252 XC= -23.843000470036 LO= -629.374610236127 NL= 17.366373091180 EW= 225.982010165846 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1604 32 1 24 ---- TOTAL ENERGY FOR 1604 -TH ITER= -78.605197340958 edel = -0.304662D-05 : SOLVER = SUBMAT + RMM3 KI= 30.028177780689 HA= 301.273961411325 XC= -23.843114616681 LO= -629.412764072380 NL= 17.366531990242 EW= 225.982010165846 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1605 32 1 25 ---- TOTAL ENERGY FOR 1605 -TH ITER= -78.605197481874 edel = -0.140915D-06 : SOLVER = SUBMAT + RMM3 KI= 30.028147828896 HA= 301.275988685631 XC= -23.843096238286 LO= -629.414774712271 NL= 17.366526788310 EW= 225.982010165846 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1606 32 1 26 ---- TOTAL ENERGY FOR 1606 -TH ITER= -78.605197553325 edel = -0.714510D-07 : SOLVER = SUBMAT + RMM3 KI= 30.028086777433 HA= 301.276195511321 XC= -23.843072779362 LO= -629.414908247886 NL= 17.366491019324 EW= 225.982010165846 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1607 32 1 27 ---- TOTAL ENERGY FOR 1607 -TH ITER= -78.605197599714 edel = -0.463891D-07 : SOLVER = SUBMAT + RMM3 KI= 30.028092038503 HA= 301.276472480165 XC= -23.843075526973 LO= -629.415204176916 NL= 17.366507419662 EW= 225.982010165846 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1608 32 1 28 ---- TOTAL ENERGY FOR 1608 -TH ITER= -78.605197664036 edel = -0.643227D-07 : SOLVER = SUBMAT + RMM3 KI= 30.028065455530 HA= 301.273039431672 XC= -23.843064424999 LO= -629.411745659126 NL= 17.366497367041 EW= 225.982010165846 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1609 32 1 29 ---- TOTAL ENERGY FOR 1609 -TH ITER= -78.605197683195 edel = -0.191588D-07 : SOLVER = SUBMAT + RMM3 KI= 30.028038386059 HA= 301.270309821978 XC= -23.843053927916 LO= -629.408981912734 NL= 17.366479783571 EW= 225.982010165846 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1610 32 1 30 ---- TOTAL ENERGY FOR 1610 -TH ITER= -78.605197693546 edel = -0.103512D-07 : SOLVER = SUBMAT + RMM3 KI= 30.028038633210 HA= 301.270650916796 XC= -23.843054043017 LO= -629.409319057044 NL= 17.366475690662 EW= 225.982010165846 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1611 32 1 31 ---- TOTAL ENERGY FOR 1611 -TH ITER= -78.605197699312 edel = -0.576614D-08 : SOLVER = SUBMAT + RMM3 KI= 30.028049141794 HA= 301.271112783122 XC= -23.843057769408 LO= -629.409796049739 NL= 17.366484029072 EW= 225.982010165846 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1612 32 1 32 ---- TOTAL ENERGY FOR 1612 -TH ITER= -78.605197702710 edel = -0.339776D-08 : SOLVER = SUBMAT + RMM3 KI= 30.028042556692 HA= 301.271031867626 XC= -23.843054937693 LO= -629.409706967764 NL= 17.366479612582 EW= 225.982010165846 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1613 32 1 33 ---- TOTAL ENERGY FOR 1613 -TH ITER= -78.605197704536 edel = -0.182614D-08 : SOLVER = SUBMAT + RMM3 KI= 30.028042369504 HA= 301.271229139245 XC= -23.843054761105 LO= -629.409904785502 NL= 17.366480167474 EW= 225.982010165846 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1826D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 1613 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 4 10.461326 1.804464 9.103840 -0.000015 0.000000 0.000969 0.000969 !forc 2 14 3.600713 5.413391 37.459518 0.000015 0.000000 -0.000969 0.000969 !forc 3 12 5.658793 1.804464 35.956909 -0.000312 0.000000 -0.000886 0.000939 !forc 4 2 8.403245 5.413391 10.606449 0.000312 0.000000 0.000886 0.000939 !forc 5 1 4.287045 5.413391 12.030797 0.000385 0.000000 0.000663 0.000767 !forc 6 11 9.774993 1.804464 34.532561 -0.000385 0.000000 -0.000663 0.000767 !forc 7 13 10.256390 5.413391 37.266712 -0.000001 0.000000 -0.000661 0.000661 !forc 8 3 3.805649 1.804464 9.296647 0.000001 0.000000 0.000661 0.000661 !forc 9 5 0.062636 1.804464 6.846771 -0.000221 0.000000 0.000541 0.000585 !forc 10 15 -0.227868 5.413391 39.766854 0.000221 0.000000 -0.000541 0.000585 STRESS TENSOR KI 0.0041588546 0.0000000000 0.0000115704 0.0000000000 0.0041634032 0.0000000000 0.0000115704 0.0000000000 0.0042241637 STRESS TENSOR G1 -0.0004125648 -0.0000000000 -0.0000044545 -0.0000000000 -0.0004109023 -0.0000000000 -0.0000044545 -0.0000000000 -0.0004224507 STRESS TENSOR G2 0.0002923332 0.0000000000 0.0000029494 0.0000000000 0.0002922467 0.0000000000 0.0000029494 0.0000000000 0.0002983038 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014057963 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014057963 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014057963 STRESS TENSOR XC -0.0015260280 -0.0000000000 -0.0000015050 -0.0000000000 -0.0015244519 -0.0000000000 -0.0000015050 -0.0000000000 -0.0015299433 STRESS TENSOR LO -0.1271586529 -0.0000000000 0.0015647655 -0.0000000000 -0.1290235696 0.0000000000 0.0015647655 0.0000000000 0.1228217749 STRESS TENSOR HA 0.0614603544 0.0000000000 -0.0006003980 0.0000000000 0.0622417198 -0.0000000000 -0.0006003980 -0.0000000000 -0.0607630716 STRESS TENSOR NL 0.0050887968 0.0000000000 -0.0000504158 0.0000000000 0.0050905049 0.0000000000 -0.0000504158 0.0000000000 0.0050584111 STRESS TENSOR EW 0.0579787774 0.0000000000 -0.0009210150 0.0000000000 0.0590452073 -0.0000000000 -0.0009210150 -0.0000000000 -0.0698136886 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000021024 -0.0000000000 0.0000030020 -0.0000000000 -0.0000071864 -0.0000000000 0.0000030020 -0.0000000000 -0.0000023538 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000021024 -0.0000000000 0.0000030020 -0.0000000000 -0.0000071864 -0.0000000000 0.0000030020 -0.0000000000 -0.0000023538 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.28704534 5.41339075 12.03079738 0.3043272 0.7500000 0.2584243 !ion 2 8.40324546 5.41339075 10.60644934 0.5932936 0.7500000 0.2281795 !ion 3 3.80564863 1.80446358 9.29664678 0.2698094 0.2500000 0.1997315 !ion 4 10.46132577 1.80446358 9.10384024 0.7375784 0.2500000 0.1960996 !ion 5 0.06263608 1.80446358 6.84677116 0.0061085 0.2500000 0.1468901 !ion 6 6.97832383 1.80446358 6.16324726 0.4920310 0.2500000 0.1327505 !ion 7 0.00395103 5.41339075 4.20372949 0.0013251 0.7500000 0.0901838 !ion 8 7.12548753 5.41339075 3.59387797 0.5017348 0.7500000 0.0776404 !ion 9 3.36723033 5.41339075 1.28079254 0.2369964 0.7500000 0.0277324 !ion 10 10.86779900 5.41339075 1.25841029 0.7641941 0.7500000 0.0278207 !ion 11 9.77499331 1.80446358 34.53256125 0.6956728 0.2500000 0.7415757 !ion 12 5.65879319 1.80446358 35.95690929 0.4067064 0.2500000 0.7718205 !ion 13 10.25639002 5.41339075 37.26671185 0.7301906 0.7500000 0.8002685 !ion 14 3.60071288 5.41339075 37.45951840 0.2624216 0.7500000 0.8039004 !ion 15 -0.22786807 5.41339075 39.76685362 -0.0061085 0.7500000 0.8531099 !ion 16 7.08371482 5.41339075 40.40011137 0.5079690 0.7500000 0.8672495 !ion 17 -0.16918303 1.80446358 42.40989529 -0.0013251 0.2500000 0.9098162 !ion 18 6.93655112 1.80446358 42.96948066 0.4982652 0.2500000 0.9223596 !ion 19 10.69480832 1.80446358 45.28256609 0.7630036 0.2500000 0.9722676 !ion 20 3.19423965 1.80446358 45.30494834 0.2358059 0.2500000 0.9721793 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05014976 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.002329 0.012757 0.019892 0.067392 0.078849 0.094939 ik = 2 0.026159 0.038682 0.045347 0.094611 0.095841 0.125770 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 13 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07700 3 1 2 15 m_ES_Vnonlocal_W 0.03400 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02600 36 3 4 11 betar_dot_Psi 0.02500 10 4 5 26 m_Force_term_drv_of_flmt 0.01700 1 5 6 16 evolve_WFs_in_subspace 0.01500 2 6 7 10 modified_gram_schmidt 0.01300 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00500 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 23 m_CD_hardpart 0.00100 1 11 12 28 m_Force_term_Elocal_and_Epc 0.00100 1 12 13 30 m_CD_wd_chgq 0.00100 1 13 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.304327 0.750000 0.258424 4.2870 5.4134 12.0308 1 1 1 !** 2 0.593294 0.750000 0.228179 8.4032 5.4134 10.6064 1 1 1 !** 3 0.269809 0.250000 0.199731 3.8056 1.8045 9.2966 1 1 1 !** 4 0.737578 0.250000 0.196100 10.4613 1.8045 9.1038 1 1 1 !** 5 0.006108 0.250000 0.146890 0.0626 1.8045 6.8468 1 1 1 !** 6 0.492031 0.250000 0.132750 6.9783 1.8045 6.1632 1 1 1 !** 7 0.001325 0.750000 0.090184 0.0040 5.4134 4.2037 1 1 1 !** 8 0.501735 0.750000 0.077640 7.1255 5.4134 3.5939 1 1 1 !** 9 0.236996 0.750000 0.027732 3.3672 5.4134 1.2808 1 1 1 !** 10 0.764194 0.750000 0.027821 10.8678 5.4134 1.2584 1 1 1 !** 11 0.695673 0.250000 0.741576 9.7750 1.8045 34.5326 1 1 1 !** 12 0.406706 0.250000 0.771821 5.6588 1.8045 35.9569 1 1 1 !** 13 0.730191 0.750000 0.800269 10.2564 5.4134 37.2667 1 1 1 !** 14 0.262422 0.750000 0.803900 3.6007 5.4134 37.4595 1 1 1 !** 15 -0.006108 0.750000 0.853110 -0.2279 5.4134 39.7669 1 1 1 !** 16 0.507969 0.750000 0.867250 7.0837 5.4134 40.4001 1 1 1 !** 17 -0.001325 0.250000 0.909816 -0.1692 1.8045 42.4099 1 1 1 !** 18 0.498265 0.250000 0.922360 6.9366 1.8045 42.9695 1 1 1 !** 19 0.763004 0.250000 0.972268 10.6948 1.8045 45.2826 1 1 1 !** 20 0.235806 0.250000 0.972179 3.1942 1.8045 45.3049 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2272706452 0.0000000000 -0.0502661475 b_vector -0.0000000000 7.2178543341 -0.0000000000 c_vector -0.1652319946 -0.0000000000 46.6136247800 -- stress tensor obtained from iteration_unit_cell 32 -- 0.0000021024 -0.0000000000 0.0000030020 -0.0000000000 -0.0000071864 -0.0000000000 0.0000030020 -0.0000000000 -0.0000023538 -- current cps and pos -- 4.2870453426 5.4133907506 12.0307973790 0.3043271909 0.7500000000 0.2584243296 8.4032454650 5.4133907506 10.6064493399 0.5932935574 0.7500000000 0.2281794641 3.8056486284 1.8044635835 9.2966467828 0.2698093512 0.2500000000 0.1997314970 10.4613257698 1.8044635835 9.1038402363 0.7375784132 0.2500000000 0.1960996491 0.0626360770 1.8044635835 6.8467711573 0.0061084812 0.2500000000 0.1468900614 6.9783238291 1.8044635835 6.1632472584 0.4920310174 0.2500000000 0.1327504521 0.0039510339 5.4133907506 4.2037294909 0.0013250814 0.7500000000 0.0901838490 7.1254875320 5.4133907506 3.5938779713 0.5017347586 0.7500000000 0.0776403522 3.3672303257 5.4133907506 1.2807925412 0.2369964473 0.7500000000 0.0277323518 10.8677990038 5.4133907506 1.2584102925 0.7641940709 0.7500000000 0.0278206939 9.7749933079 1.8044635835 34.5325612535 0.6956728091 0.2500000000 0.7415756704 5.6587931856 1.8044635835 35.9569092926 0.4067064426 0.2500000000 0.7718205359 10.2563900222 5.4133907506 37.2667118498 0.7301906488 0.7500000000 0.8002685030 3.6007128807 5.4133907506 37.4595183962 0.2624215868 0.7500000000 0.8039003509 -0.2278680717 5.4133907506 39.7668536227 -0.0061084812 0.7500000000 0.8531099386 7.0837148215 5.4133907506 40.4001113741 0.5079689826 0.7500000000 0.8672495479 -0.1691830286 1.8044635835 42.4098952890 -0.0013250814 0.2500000000 0.9098161510 6.9365511186 1.8044635835 42.9694806613 0.4982652414 0.2500000000 0.9223596478 10.6948083249 1.8044635835 45.2825660913 0.7630035527 0.2500000000 0.9722676482 3.1942396468 1.8044635835 45.3049483400 0.2358059291 0.2500000000 0.9721793061 -- max. stress : 0.0000071864 -- -- force acting on the unit cell -- a_vector 0.0000297600 -0.0000000000 0.0000428291 b_vector -0.0000000000 -0.0000518703 0.0000000000 c_vector 0.0001395886 0.0000000000 -0.0001102155 !** WARNING dx dot dg is negative for history 4 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0000921287 -0.0000000000 -0.0002944908 b_vector -0.0000000000 0.0006516998 -0.0000000000 c_vector -0.0009971619 -0.0000000000 -0.0078395006 max: 0.0078395006 -- new lattice -- a_vector 14.2273627739 0.0000000000 -0.0505606383 b_vector -0.0000000000 7.2185060339 -0.0000000000 c_vector -0.1662291566 -0.0000000000 46.6057852794 -- new cps and pos -- 4.2868156890 5.4138795254 12.0286818398 0.3043271909 0.7500000000 0.2584243296 8.4030725925 5.4138795254 10.6044858073 0.5932935574 0.7500000000 0.2281794641 3.8054743210 1.8046265085 9.2950015312 0.2698093512 0.2500000000 0.1997314970 10.4611981789 1.8046265085 9.1020857029 0.7375784132 0.2500000000 0.1960996491 0.0624901666 1.8046265085 6.8456178137 0.0061084812 0.2500000000 0.1468900614 6.9782367856 1.8046265085 6.1620616625 0.4920310174 0.2500000000 0.1327504521 0.0038612281 5.4138795254 4.2030221044 0.0013250814 0.7500000000 0.0901838490 7.1254563362 5.4138795254 3.5931215534 0.5017347586 0.7500000000 0.0776403522 3.3672245062 5.4138795254 1.2805053402 0.2369964473 0.7500000000 0.0277323518 10.8678416663 5.4138795254 1.2579671440 0.7641940709 0.7500000000 0.0278206939 9.7743179283 1.8046265085 34.5265428013 0.6956728091 0.2500000000 0.7415756704 5.6580610249 1.8046265085 35.9507388337 0.4067064426 0.2500000000 0.7718205359 10.2556592964 5.4138795254 37.2602231099 0.7301906488 0.7500000000 0.8002685030 3.5999354385 5.4138795254 37.4531389382 0.2624215868 0.7500000000 0.8039003509 -0.2287193232 5.4138795254 39.7601674657 -0.0061084812 0.7500000000 0.8531099386 7.0828968318 5.4138795254 40.3931629786 0.5079689826 0.7500000000 0.8672495479 -0.1700903847 1.8046265085 42.4027631750 -0.0013250814 0.2500000000 0.9098161510 6.9356772812 1.8046265085 42.9621030877 0.4982652414 0.2500000000 0.9223596478 10.6939091112 1.8046265085 45.2747193009 0.7630035527 0.2500000000 0.9722676482 3.1932919511 1.8046265085 45.2972574971 0.2358059291 0.2500000000 0.9721793061 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4416 -0.0000 0.0005 14.2274 -0.0000 -0.1662 0.0000 0.8704 0.0000 0.0000 7.2185 -0.0000 0.0016 0.0000 0.1348 -0.0506 -0.0000 46.6058 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.22745 a2= 7.21851 a3= 46.60608 a.u. a = 90.00000 b = 90.40797 g = 90.00000 deg. axis angle 18.75265 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4416 -0.0000 0.0005 14.2274 -0.0000 -0.1662 0.0000 0.8704 0.0000 0.0000 7.2185 -0.0000 0.0016 0.0000 0.1348 -0.0506 -0.0000 46.6058 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.286815689 5.413879525 12.028681840 0.000000000 2 8.403072592 5.413879525 10.604485807 0.000000000 3 3.805474321 1.804626508 9.295001531 0.000000000 4 10.461198179 1.804626508 9.102085703 0.000000000 5 0.062490167 1.804626508 6.845617814 0.000000000 6 6.978236786 1.804626508 6.162061663 0.000000000 7 0.003861228 5.413879525 4.203022104 0.000000000 8 7.125456336 5.413879525 3.593121553 0.000000000 9 3.367224506 5.413879525 1.280505340 0.000000000 10 10.867841666 5.413879525 1.257967144 0.000000000 11 9.774317928 1.804626508 34.526542801 0.000000000 12 5.658061025 1.804626508 35.950738834 0.000000000 13 10.255659296 5.413879525 37.260223110 0.000000000 14 3.599935438 5.413879525 37.453138938 0.000000000 15 -0.228719323 5.413879525 39.760167466 0.000000000 16 7.082896832 5.413879525 40.393162979 0.000000000 17 -0.170090385 1.804626508 42.402763175 0.000000000 18 6.935677281 1.804626508 42.962103088 0.000000000 19 10.693909111 1.804626508 45.274719301 0.000000000 20 3.193291951 1.804626508 45.297257497 0.000000000 === Symmetrized internal coordinates === 1 0.304327191 0.750000000 0.258424330 2 0.593293557 0.750000000 0.228179464 3 0.269809351 0.250000000 0.199731497 4 0.737578413 0.250000000 0.196099649 5 0.006108481 0.250000000 0.146890061 6 0.492031017 0.250000000 0.132750452 7 0.001325081 0.750000000 0.090183849 8 0.501734759 0.750000000 0.077640352 9 0.236996447 0.750000000 0.027732352 10 0.764194071 0.750000000 0.027820694 11 0.695672809 0.250000000 0.741575670 12 0.406706443 0.250000000 0.771820536 13 0.730190649 0.750000000 0.800268503 14 0.262421587 0.750000000 0.803900351 15 -0.006108481 0.750000000 0.853109939 16 0.507968983 0.750000000 0.867249548 17 -0.001325081 0.250000000 0.909816151 18 0.498265241 0.250000000 0.922359648 19 0.763003553 0.250000000 0.972267648 20 0.235805929 0.250000000 0.972179306 === Lattice parameters === a ,b ,c = 14.22745261 7.21850603 46.60608172 Bohr alpha,beta,gamma = 90.00000000 90.40797098 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 3.6093 0.0000 1.0000 0.0000 0.5000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 3.6093 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 60 KNXP,KNYP,KNZP = 19 10 60 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 60 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5185 41363 41363 !pwBS kgp_reduced = 41363 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 41363 !kgp = 41363 !kgp_reduced = 41363 !|| ista_kngp, iend_kngp = 1, 2069, mp_kngp = 2069, kngp = 41363 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 633 n_rGpv = 19 10 60 mmdim = 38 20 120 !pwBS: g_list size = 38 20 120 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 51994368 78248448 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 54368576 51871360 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3264 0.0670 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1088 0.0670 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5197 5197 6465 !# JJT(=sum(iba)) = 10346 MEAN GRV = 3.99968615 !# pwbs kg_gamma = 0 ! iba( 1) = 5149, nbase( 5149, 1) = 6465 ! iba( 2) = 5197, nbase( 5197, 2) = 5867 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2069, mp_kgpm = 2069, kgpm = 41363 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5149 <> !|| ik = 2 iba( 2) = 5197 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.001994820045 !PP TOTAL ENERGY CORRECTION FROM PS = -0.1994820045D-02 alf = 2.166667 aamin = 13.000000 ! kg = 41363 newldg = 13761 Ewald sum = 0.225898306361D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 17 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.88300 1 1 2 8 m_XC_cal_potential 0.09000 4 2 3 15 m_ES_Vnonlocal_W 0.03400 8 3 4 11 betar_dot_Psi 0.03100 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03000 42 5 6 2 m_PP_vanderbilt_type 0.01700 2 6 7 26 m_Force_term_drv_of_flmt 0.01700 1 7 8 16 evolve_WFs_in_subspace 0.01500 2 8 9 10 modified_gram_schmidt 0.01500 4 9 10 4 m_PP_local_part 0.01100 1 10 11 12 energy_eigen_values 0.01000 4 11 12 22 m_CD_softpart 0.00700 1 12 13 23 m_CD_hardpart 0.00100 1 13 14 25 m_CD_mix_pulay 0.00100 1 14 15 6 m_IS_structure_factor 0.00100 1 15 16 28 m_Force_term_Elocal_and_Epc 0.00100 1 16 17 30 m_CD_wd_chgq 0.00100 1 17 <> ---- iteration(total, unitcell, ionic, elelctronic) = 1614 33 1 1 ---- TOTAL ENERGY FOR 1614 -TH ITER= -47.353740213272 edel = 0.312515D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.654530736613 HA= 226.748411713878 XC= -21.858001343563 LO= -547.300584792603 NL= 17.503597110952 EW= 225.898306361451 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1101, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 1614) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06000 22.22 6 1 2 17 decide_correction_vector 0.05600 20.74 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 16.30 54 3 4 15 m_ES_Vnonlocal_W 0.04200 15.56 8 4 5 20 prepare_Hloc_phi 0.04200 15.56 6 5 6 11 betar_dot_Psi 0.03300 12.22 10 6 7 8 m_XC_cal_potential 0.02600 9.63 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.19 2 8 9 22 m_CD_softpart 0.00800 2.96 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.59 6 10 Total cputime of ( 1614 )-th iteration 0.27000 / 346.157 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1615 33 1 2 ---- TOTAL ENERGY FOR 1615 -TH ITER= -76.182408552093 edel = -0.288287D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.674141562558 HA= 318.884758851359 XC= -24.264154971533 LO= -650.160068454185 NL= 20.784608098256 EW= 225.898306361451 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 88, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1616 33 1 3 ---- TOTAL ENERGY FOR 1616 -TH ITER= -77.805467575914 edel = -0.162306D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.625322962713 HA= 317.595720315468 XC= -24.377758404121 LO= -648.201483242742 NL= 19.654424431318 EW= 225.898306361451 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1617 33 1 4 ---- TOTAL ENERGY FOR 1617 -TH ITER= -78.197821406965 edel = -0.392354D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.188307544141 HA= 315.298325075237 XC= -24.268205113688 LO= -645.212747811561 NL= 18.898192537455 EW= 225.898306361451 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1618 33 1 5 ---- TOTAL ENERGY FOR 1618 -TH ITER= -78.439198220528 edel = -0.241377D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.302312973615 HA= 311.508728996624 XC= -23.950058465018 LO= -639.828271019854 NL= 17.629782932653 EW= 225.898306361451 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1619 33 1 6 ---- TOTAL ENERGY FOR 1619 -TH ITER= -78.460421778330 edel = -0.212236D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.326488585965 HA= 311.141047235772 XC= -23.956113444583 LO= -639.479936918189 NL= 17.609786401253 EW= 225.898306361451 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1620 33 1 7 ---- TOTAL ENERGY FOR 1620 -TH ITER= -78.520668755302 edel = -0.602470D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.276418183764 HA= 308.872171138675 XC= -23.939278554858 LO= -637.097888710478 NL= 17.469602826145 EW= 225.898306361451 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1621 33 1 8 ---- TOTAL ENERGY FOR 1621 -TH ITER= -78.543267682012 edel = -0.225989D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.206160623506 HA= 307.767937947989 XC= -23.913479605464 LO= -635.917293953054 NL= 17.415100943560 EW= 225.898306361451 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 453, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1622 33 1 9 ---- TOTAL ENERGY FOR 1622 -TH ITER= -78.591611051848 edel = -0.483434D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.125045873229 HA= 304.017824282510 XC= -23.882246065051 LO= -632.158328362030 NL= 17.407786858044 EW= 225.898306361451 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1458, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1623 33 1 10 ---- TOTAL ENERGY FOR 1623 -TH ITER= -78.597684050516 edel = -0.607300D-02 : SOLVER = SUBMAT + PKOSUGI KI= 30.101306837163 HA= 303.031070350284 XC= -23.873583563932 LO= -631.151735793134 NL= 17.396951757653 EW= 225.898306361451 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2961, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1624 33 1 11 ---- TOTAL ENERGY FOR 1624 -TH ITER= -78.599847522498 edel = -0.216347D-02 : SOLVER = SUBMAT + RMM3 KI= 30.101784092129 HA= 302.933336822717 XC= -23.872333232757 LO= -631.063344624265 NL= 17.402403058227 EW= 225.898306361451 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3190, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 1624) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04300 26.54 8 1 2 11 betar_dot_Psi 0.03300 20.37 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 17.90 36 3 4 8 m_XC_cal_potential 0.02400 14.81 2 4 5 16 evolve_WFs_in_subspace 0.01200 7.41 2 5 6 22 m_CD_softpart 0.00700 4.32 1 6 7 12 energy_eigen_values 0.00400 2.47 2 7 8 10 modified_gram_schmidt 0.00200 1.23 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 10 25 m_CD_mix_pulay 0.00100 0.62 1 10 Total cputime of ( 1624 )-th iteration 0.16200 / 348.678 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1625 33 1 12 ---- TOTAL ENERGY FOR 1625 -TH ITER= -78.601885815459 edel = -0.203829D-02 : SOLVER = SUBMAT + RMM3 KI= 30.088354467770 HA= 302.494064002541 XC= -23.867182591542 LO= -630.610511525915 NL= 17.395083470236 EW= 225.898306361451 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4619, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1626 33 1 13 ---- TOTAL ENERGY FOR 1626 -TH ITER= -78.604071203724 edel = -0.218539D-02 : SOLVER = SUBMAT + RMM3 KI= 30.065067157324 HA= 301.870787785757 XC= -23.856994538166 LO= -629.970112055754 NL= 17.388874085665 EW= 225.898306361451 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4847, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1627 33 1 14 ---- TOTAL ENERGY FOR 1627 -TH ITER= -78.604562218617 edel = -0.491015D-03 : SOLVER = SUBMAT + RMM3 KI= 30.052825838251 HA= 301.704993098574 XC= -23.852210055608 LO= -629.782605060772 NL= 17.374127599487 EW= 225.898306361451 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2992, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1628 33 1 15 ---- TOTAL ENERGY FOR 1628 -TH ITER= -78.604822069600 edel = -0.259851D-03 : SOLVER = SUBMAT + RMM3 KI= 30.043585701306 HA= 301.617163491797 XC= -23.848830133424 LO= -629.687190786569 NL= 17.372143295841 EW= 225.898306361451 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2545, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1629 33 1 16 ---- TOTAL ENERGY FOR 1629 -TH ITER= -78.605055345876 edel = -0.233276D-03 : SOLVER = SUBMAT + RMM3 KI= 30.028785185809 HA= 301.206030434544 XC= -23.843408172597 LO= -629.259140694484 NL= 17.364371539400 EW= 225.898306361451 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1630 33 1 17 ---- TOTAL ENERGY FOR 1630 -TH ITER= -78.605150418860 edel = -0.950730D-04 : SOLVER = SUBMAT + RMM3 KI= 30.028112910173 HA= 301.246273592314 XC= -23.843334344683 LO= -629.298454305543 NL= 17.363945367427 EW= 225.898306361451 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1631 33 1 18 ---- TOTAL ENERGY FOR 1631 -TH ITER= -78.605166876046 edel = -0.164572D-04 : SOLVER = SUBMAT + RMM3 KI= 30.027876521048 HA= 301.201994327936 XC= -23.843205683037 LO= -629.255385005173 NL= 17.365246601729 EW= 225.898306361451 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1632 33 1 19 ---- TOTAL ENERGY FOR 1632 -TH ITER= -78.605171316809 edel = -0.444076D-05 : SOLVER = SUBMAT + RMM3 KI= 30.029334178796 HA= 301.173914592596 XC= -23.843585657542 LO= -629.230414119594 NL= 17.367273327484 EW= 225.898306361451 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1633 33 1 20 ---- TOTAL ENERGY FOR 1633 -TH ITER= -78.605171721393 edel = -0.404584D-06 : SOLVER = SUBMAT + RMM3 KI= 30.028652269308 HA= 301.155462828682 XC= -23.843320879491 LO= -629.210973953808 NL= 17.366701652465 EW= 225.898306361451 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1634 33 1 21 ---- TOTAL ENERGY FOR 1634 -TH ITER= -78.605174834395 edel = -0.311300D-05 : SOLVER = SUBMAT + RMM3 KI= 30.028850724583 HA= 301.179898021655 XC= -23.843388647340 LO= -629.235641192727 NL= 17.366799897981 EW= 225.898306361451 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1635 33 1 22 ---- TOTAL ENERGY FOR 1635 -TH ITER= -78.605175189150 edel = -0.354755D-06 : SOLVER = SUBMAT + RMM3 KI= 30.028727169302 HA= 301.177700505019 XC= -23.843336272361 LO= -629.233301457305 NL= 17.366728504744 EW= 225.898306361451 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1636 33 1 23 ---- TOTAL ENERGY FOR 1636 -TH ITER= -78.605175593138 edel = -0.403988D-06 : SOLVER = SUBMAT + RMM3 KI= 30.028821136030 HA= 301.191868648735 XC= -23.843380205968 LO= -629.247533973269 NL= 17.366742439882 EW= 225.898306361451 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1637 33 1 24 ---- TOTAL ENERGY FOR 1637 -TH ITER= -78.605175689154 edel = -0.960155D-07 : SOLVER = SUBMAT + RMM3 KI= 30.028771231263 HA= 301.192485679595 XC= -23.843357588293 LO= -629.248128031509 NL= 17.366746658339 EW= 225.898306361451 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1638 33 1 25 ---- TOTAL ENERGY FOR 1638 -TH ITER= -78.605175769855 edel = -0.807010D-07 : SOLVER = SUBMAT + RMM3 KI= 30.028714478071 HA= 301.189135777993 XC= -23.843334526605 LO= -629.244746409580 NL= 17.366748548815 EW= 225.898306361451 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1639 33 1 26 ---- TOTAL ENERGY FOR 1639 -TH ITER= -78.605175785143 edel = -0.152881D-07 : SOLVER = SUBMAT + RMM3 KI= 30.028681195641 HA= 301.188821553068 XC= -23.843322824423 LO= -629.244393971492 NL= 17.366731900613 EW= 225.898306361451 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1640 33 1 27 ---- TOTAL ENERGY FOR 1640 -TH ITER= -78.605175798970 edel = -0.138265D-07 : SOLVER = SUBMAT + RMM3 KI= 30.028677626838 HA= 301.188176973806 XC= -23.843321372586 LO= -629.243760484638 NL= 17.366745096159 EW= 225.898306361451 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1641 33 1 28 ---- TOTAL ENERGY FOR 1641 -TH ITER= -78.605175806857 edel = -0.788729D-08 : SOLVER = SUBMAT + RMM3 KI= 30.028679946091 HA= 301.188035009072 XC= -23.843321806757 LO= -629.243620838897 NL= 17.366745522183 EW= 225.898306361451 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1642 33 1 29 ---- TOTAL ENERGY FOR 1642 -TH ITER= -78.605175809699 edel = -0.284260D-08 : SOLVER = SUBMAT + RMM3 KI= 30.028676959365 HA= 301.187987706514 XC= -23.843321238255 LO= -629.243568452926 NL= 17.366742854151 EW= 225.898306361451 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1643 33 1 30 ---- TOTAL ENERGY FOR 1643 -TH ITER= -78.605175811543 edel = -0.184357D-08 : SOLVER = SUBMAT + RMM3 KI= 30.028682066226 HA= 301.188117247446 XC= -23.843323098180 LO= -629.243703797252 NL= 17.366745408767 EW= 225.898306361451 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1844D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 1643 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 4 10.461198 1.804627 9.102086 -0.000018 0.000000 0.001010 0.001010 !forc 2 14 3.599935 5.413880 37.453139 0.000018 0.000000 -0.001010 0.001010 !forc 3 12 5.658061 1.804627 35.950739 -0.000324 0.000000 -0.000902 0.000958 !forc 4 2 8.403073 5.413880 10.604486 0.000324 0.000000 0.000902 0.000958 !forc 5 1 4.286816 5.413880 12.028682 0.000398 0.000000 0.000680 0.000788 !forc 6 11 9.774318 1.804627 34.526543 -0.000398 0.000000 -0.000680 0.000788 !forc 7 13 10.255659 5.413880 37.260223 0.000004 0.000000 -0.000684 0.000684 !forc 8 3 3.805474 1.804627 9.295002 -0.000004 0.000000 0.000684 0.000684 !forc 9 5 0.062490 1.804627 6.845618 -0.000227 0.000000 0.000536 0.000582 !forc 10 15 -0.228719 5.413880 39.760167 0.000227 0.000000 -0.000536 0.000582 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 41363 newldg = 13761 Ewald sum = 0.225701351205D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 1643) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 19.52 8 1 2 11 betar_dot_Psi 0.03600 17.14 12 2 3 13 m_ES_WF_in_Rspace(1) 0.03400 16.19 42 3 4 8 m_XC_cal_potential 0.03400 16.19 3 4 5 26 m_Force_term_drv_of_flmt 0.01600 7.62 1 5 6 16 evolve_WFs_in_subspace 0.01400 6.67 2 6 7 12 energy_eigen_values 0.01200 5.71 4 7 8 22 m_CD_softpart 0.00700 3.33 1 8 9 10 modified_gram_schmidt 0.00400 1.90 4 9 10 25 m_CD_mix_pulay 0.00200 0.95 1 10 Total cputime of ( 1643 )-th iteration 0.21000 / 351.812 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1644 33 2 1 ---- TOTAL ENERGY FOR 1644 -TH ITER= -78.605200998528 edel = -0.251870D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.026079241405 HA= 300.989083773530 XC= -23.842213770945 LO= -628.845397000351 NL= 17.365895553223 EW= 225.701351204611 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 1644) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05700 21.76 6 1 2 17 decide_correction_vector 0.05500 20.99 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 16.79 54 3 4 15 m_ES_Vnonlocal_W 0.04300 16.41 8 4 5 20 prepare_Hloc_phi 0.04100 15.65 6 5 6 11 betar_dot_Psi 0.03000 11.45 10 6 7 8 m_XC_cal_potential 0.02300 8.78 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.34 2 8 9 22 m_CD_softpart 0.00800 3.05 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.67 6 10 Total cputime of ( 1644 )-th iteration 0.26200 / 352.074 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1645 33 2 2 ---- TOTAL ENERGY FOR 1645 -TH ITER= -78.605201038244 edel = -0.397160D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.025970551112 HA= 300.981370910180 XC= -23.842179224493 LO= -628.837678672653 NL= 17.365964192998 EW= 225.701351204611 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1646 33 2 3 ---- TOTAL ENERGY FOR 1646 -TH ITER= -78.605201192506 edel = -0.154262D-06 : SOLVER = SUBMAT + RMM3 KI= 30.026019550441 HA= 300.984394111417 XC= -23.842202655566 LO= -628.840759183292 NL= 17.365995779883 EW= 225.701351204611 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 1646) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.47 8 1 2 11 betar_dot_Psi 0.03300 20.50 10 2 3 13 m_ES_WF_in_Rspace(1) 0.03000 18.63 36 3 4 8 m_XC_cal_potential 0.02400 14.91 2 4 5 16 evolve_WFs_in_subspace 0.01200 7.45 2 5 6 22 m_CD_softpart 0.00700 4.35 1 6 7 12 energy_eigen_values 0.00600 3.73 2 7 8 10 modified_gram_schmidt 0.00200 1.24 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 1646 )-th iteration 0.16100 / 352.497 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1647 33 2 4 ---- TOTAL ENERGY FOR 1647 -TH ITER= -78.605201287842 edel = -0.953353D-07 : SOLVER = SUBMAT + RMM3 KI= 30.026045064794 HA= 300.987295991165 XC= -23.842212012434 LO= -628.843687382453 NL= 17.366005846476 EW= 225.701351204611 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1648 33 2 5 ---- TOTAL ENERGY FOR 1648 -TH ITER= -78.605201358425 edel = -0.705836D-07 : SOLVER = SUBMAT + RMM3 KI= 30.026105122533 HA= 300.993141111060 XC= -23.842236243016 LO= -628.849603805692 NL= 17.366041252078 EW= 225.701351204611 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1649 33 2 6 ---- TOTAL ENERGY FOR 1649 -TH ITER= -78.605201361424 edel = -0.299829D-08 : SOLVER = SUBMAT + RMM3 KI= 30.026100747337 HA= 300.993175628947 XC= -23.842233205676 LO= -628.849638773850 NL= 17.366043037207 EW= 225.701351204611 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1650 33 2 7 ---- TOTAL ENERGY FOR 1650 -TH ITER= -78.605201361795 edel = -0.371671D-09 : SOLVER = SUBMAT + RMM3 KI= 30.026100842910 HA= 300.993323481599 XC= -23.842232920500 LO= -628.849791964791 NL= 17.366047994375 EW= 225.701351204611 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.3717D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.922908095558D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 1650 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 2 8.404205 5.413880 10.607642 0.000276 0.000000 0.000881 0.000923 !forc 2 12 5.656928 1.804627 35.947583 -0.000276 0.000000 -0.000881 0.000923 !forc 3 4 10.461134 1.804627 9.105622 0.000009 0.000000 0.000864 0.000864 !forc 4 14 3.600000 5.413880 37.449603 -0.000009 0.000000 -0.000864 0.000864 !forc 5 1 4.288210 5.413880 12.031061 0.000332 0.000000 0.000667 0.000745 !forc 6 11 9.772924 1.804627 34.524164 -0.000332 0.000000 -0.000667 0.000745 !forc 7 13 10.255672 5.413880 37.257828 -0.000011 0.000000 -0.000615 0.000615 !forc 8 3 3.805461 1.804627 9.297396 0.000011 0.000000 0.000615 0.000615 !forc 9 5 0.061697 1.804627 6.847493 -0.000166 0.000000 0.000575 0.000599 !forc 10 15 -0.227926 5.413880 39.758292 0.000166 0.000000 -0.000575 0.000599 STRESS TENSOR KI 0.0041591677 -0.0000000000 0.0000115749 -0.0000000000 0.0041632267 0.0000000000 0.0000115749 0.0000000000 0.0042241139 STRESS TENSOR G1 -0.0004126334 0.0000000000 -0.0000044571 0.0000000000 -0.0004109559 -0.0000000000 -0.0000044571 -0.0000000000 -0.0004225108 STRESS TENSOR G2 0.0002923787 -0.0000000000 0.0000029518 -0.0000000000 0.0002922809 0.0000000000 0.0000029518 0.0000000000 0.0002983431 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014058318 0.0000000000 0.0000000000 0.0000000000 -0.0014058318 -0.0000000000 0.0000000000 -0.0000000000 -0.0014058318 STRESS TENSOR XC -0.0015260865 0.0000000000 -0.0000015053 0.0000000000 -0.0015245069 -0.0000000000 -0.0000015053 -0.0000000000 -0.0015299995 STRESS TENSOR LO -0.1270495982 0.0000000000 0.0015694616 0.0000000000 -0.1289161179 0.0000000000 0.0015694616 0.0000000000 0.1227127391 STRESS TENSOR HA 0.0614067076 -0.0000000000 -0.0006024981 -0.0000000000 0.0621880222 -0.0000000000 -0.0006024981 -0.0000000000 -0.0607091367 STRESS TENSOR NL 0.0050888295 -0.0000000000 -0.0000504607 -0.0000000000 0.0050908511 0.0000000000 -0.0000504607 0.0000000000 0.0050585291 STRESS TENSOR EW 0.0579228888 -0.0000000000 -0.0009237021 -0.0000000000 0.0589911632 -0.0000000000 -0.0009237021 -0.0000000000 -0.0697590134 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000019089 0.0000000000 0.0000028703 0.0000000000 -0.0000073616 -0.0000000000 0.0000028703 -0.0000000000 -0.0000027675 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000019089 0.0000000000 0.0000028703 0.0000000000 -0.0000073616 -0.0000000000 0.0000028703 -0.0000000000 -0.0000027675 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.28820961 5.41387953 12.03106095 0.3044258 0.7500000 0.2584755 !ion 2 8.40420539 5.41387953 10.60764213 0.5933740 0.7500000 0.2282473 !ion 3 3.80546148 1.80462651 9.29739620 0.2698090 0.2500000 0.1997829 !ion 4 10.46113363 1.80462651 9.10562182 0.7375748 0.2500000 0.1961755 !ion 5 0.06169713 1.80462651 6.84749297 0.0060532 0.2500000 0.1469302 !ion 6 6.97818408 1.80462651 6.16328609 0.4920276 0.2500000 0.1327767 !ion 7 0.00395380 5.41387953 4.20450544 0.0013320 0.7500000 0.0902157 !ion 8 7.12566173 5.41387953 3.59429086 0.5017495 0.7500000 0.0776655 !ion 9 3.36712785 5.41387953 1.28063040 0.2369897 0.7500000 0.0277350 !ion 10 10.86762656 5.41387953 1.25796602 0.7641790 0.7500000 0.0278207 !ion 11 9.77292400 1.80462651 34.52416369 0.6955742 0.2500000 0.7415245 !ion 12 5.65692822 1.80462651 35.94758251 0.4066260 0.2500000 0.7717527 !ion 13 10.25567214 5.41387953 37.25782844 0.7301910 0.7500000 0.8002171 !ion 14 3.59999998 5.41387953 37.44960282 0.2624252 0.7500000 0.8038245 !ion 15 -0.22792628 5.41387953 39.75829231 -0.0060532 0.7500000 0.8530698 !ion 16 7.08294954 5.41387953 40.39193855 0.5079724 0.7500000 0.8672233 !ion 17 -0.17018296 1.80462651 42.40127984 -0.0013320 0.2500000 0.9097843 !ion 18 6.93547189 1.80462651 42.96093378 0.4982505 0.2500000 0.9223345 !ion 19 10.69400576 1.80462651 45.27459424 0.7630103 0.2500000 0.9722650 !ion 20 3.19350705 1.80462651 45.29725863 0.2358210 0.2500000 0.9721793 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.04957044 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.002365 0.012805 0.019928 0.067410 0.078851 0.094957 ik = 2 0.026183 0.038717 0.045377 0.094608 0.095844 0.125717 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.04000 8 2 3 11 betar_dot_Psi 0.03300 10 3 4 13 m_ES_WF_in_Rspace(1) 0.03000 36 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01400 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00500 2 8 9 10 modified_gram_schmidt 0.00200 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 28 m_Force_term_Elocal_and_Epc 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.304426 0.750000 0.258475 4.2882 5.4139 12.0311 1 1 1 !** 2 0.593374 0.750000 0.228247 8.4042 5.4139 10.6076 1 1 1 !** 3 0.269809 0.250000 0.199783 3.8055 1.8046 9.2974 1 1 1 !** 4 0.737575 0.250000 0.196176 10.4611 1.8046 9.1056 1 1 1 !** 5 0.006053 0.250000 0.146930 0.0617 1.8046 6.8475 1 1 1 !** 6 0.492028 0.250000 0.132777 6.9782 1.8046 6.1633 1 1 1 !** 7 0.001332 0.750000 0.090216 0.0040 5.4139 4.2045 1 1 1 !** 8 0.501749 0.750000 0.077665 7.1257 5.4139 3.5943 1 1 1 !** 9 0.236990 0.750000 0.027735 3.3671 5.4139 1.2806 1 1 1 !** 10 0.764179 0.750000 0.027821 10.8676 5.4139 1.2580 1 1 1 !** 11 0.695574 0.250000 0.741525 9.7729 1.8046 34.5242 1 1 1 !** 12 0.406626 0.250000 0.771753 5.6569 1.8046 35.9476 1 1 1 !** 13 0.730191 0.750000 0.800217 10.2557 5.4139 37.2578 1 1 1 !** 14 0.262425 0.750000 0.803824 3.6000 5.4139 37.4496 1 1 1 !** 15 -0.006053 0.750000 0.853070 -0.2279 5.4139 39.7583 1 1 1 !** 16 0.507972 0.750000 0.867223 7.0829 5.4139 40.3919 1 1 1 !** 17 -0.001332 0.250000 0.909784 -0.1702 1.8046 42.4013 1 1 1 !** 18 0.498251 0.250000 0.922335 6.9355 1.8046 42.9609 1 1 1 !** 19 0.763010 0.250000 0.972265 10.6940 1.8046 45.2746 1 1 1 !** 20 0.235821 0.250000 0.972179 3.1935 1.8046 45.2973 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2273627739 0.0000000000 -0.0505606383 b_vector -0.0000000000 7.2185060339 -0.0000000000 c_vector -0.1662291566 -0.0000000000 46.6057852794 -- stress tensor obtained from iteration_unit_cell 33 -- 0.0000019089 0.0000000000 0.0000028703 0.0000000000 -0.0000073616 -0.0000000000 0.0000028703 -0.0000000000 -0.0000027675 -- current cps and pos -- 4.2882096150 5.4138795254 12.0310609502 0.3044257636 0.7500000000 0.2584754841 8.4042053949 5.4138795254 10.6076421319 0.5933739711 0.7500000000 0.2282472752 3.8054614775 1.8046265085 9.2973961966 0.2698090488 0.2500000000 0.1997828780 10.4611336333 1.8046265085 9.1056218168 0.7375747629 0.2500000000 0.1961755180 0.0616971269 1.8046265085 6.8474929699 0.0060532101 0.2500000000 0.1469302359 6.9781840776 1.8046265085 6.1632860873 0.4920276197 0.2500000000 0.1327767203 0.0039538025 5.4138795254 4.2045054351 0.0013319601 0.7500000000 0.0902156836 7.1256617313 5.4138795254 3.5942908566 0.5017494885 0.7500000000 0.0776654574 3.3671278529 5.4138795254 1.2806303990 0.2369896851 0.7500000000 0.0277350278 10.8676265633 5.4138795254 1.2579660152 0.7641789515 0.7500000000 0.0278206532 9.7729240024 1.8046265085 34.5241636909 0.6955742364 0.2500000000 0.7415245159 5.6569282225 1.8046265085 35.9475825092 0.4066260289 0.2500000000 0.7717527248 10.2556721399 5.4138795254 37.2578284444 0.7301909512 0.7500000000 0.8002171220 3.5999999841 5.4138795254 37.4496028243 0.2624252371 0.7500000000 0.8038244820 -0.2279262835 5.4138795254 39.7582923094 -0.0060532101 0.7500000000 0.8530697641 7.0829495397 5.4138795254 40.3919385538 0.5079723803 0.7500000000 0.8672232797 -0.1701829591 1.8046265085 42.4012798443 -0.0013319601 0.2500000000 0.9097843164 6.9354718860 1.8046265085 42.9609337845 0.4982505115 0.2500000000 0.9223345426 10.6940057644 1.8046265085 45.2745942421 0.7630103149 0.2500000000 0.9722649722 3.1935070540 1.8046265085 45.2972586258 0.2358210485 0.2500000000 0.9721793468 -- max. stress : 0.0000073616 -- -- force acting on the unit cell -- a_vector 0.0000270134 -0.0000000000 0.0000409762 b_vector -0.0000000000 -0.0000531396 0.0000000000 c_vector 0.0001334534 0.0000000000 -0.0001294604 !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0000982614 -0.0000000000 -0.0003967553 b_vector -0.0000000000 0.0008476949 -0.0000000000 c_vector -0.0013401048 -0.0000000000 -0.0097777194 max: 0.0097777194 -- new lattice -- a_vector 14.2274610353 0.0000000000 -0.0509573936 b_vector -0.0000000000 7.2193537288 -0.0000000000 c_vector -0.1675692614 -0.0000000000 46.5960075600 -- new cps and pos -- 4.2878931440 5.4145152966 12.0284128669 0.3044257636 0.7500000000 0.2584754841 8.4039578253 5.4145152966 10.6051749698 0.5933739711 0.7500000000 0.2282472752 3.8052202593 1.8048384322 9.2953357275 0.2698090488 0.2500000000 0.1997828780 10.4609432127 1.8048384322 9.1034110309 0.7375747629 0.2500000000 0.1961755180 0.0615008198 1.8048384322 6.8460539257 0.0060532101 0.2500000000 0.1469302359 6.9780544902 1.8048384322 6.1617926192 0.4920276197 0.2500000000 0.1327767203 0.0038330349 5.4145152966 4.2036228030 0.0013319601 0.7500000000 0.0902156836 7.1256069541 5.4145152966 3.5933323938 0.5017494885 0.7500000000 0.0776654574 3.3671139720 5.4145152966 1.2802651868 0.2369896851 0.7500000000 0.0277350278 10.8676643700 5.4145152966 1.2573908006 0.7641789515 0.7500000000 0.0278206532 9.7719986299 1.8048384322 34.5166372994 0.6955742364 0.2500000000 0.7415245159 5.6559339486 1.8048384322 35.9398751965 0.4066260289 0.2500000000 0.7717527248 10.2546715147 5.4145152966 37.2497144388 0.7301909512 0.7500000000 0.8002171220 3.5989485613 5.4145152966 37.4416391354 0.2624252371 0.7500000000 0.8038244820 -0.2290700812 5.4145152966 39.7499536343 -0.0060532101 0.7500000000 0.8530697641 7.0818372837 5.4145152966 40.3832575472 0.5079723803 0.7500000000 0.8672232797 -0.1714022963 1.8048384322 42.3923847569 -0.0013319601 0.2500000000 0.9097843164 6.9342848199 1.8048384322 42.9517177726 0.4982505115 0.2500000000 0.9223345426 10.6927778020 1.8048384322 45.2647849796 0.7630103149 0.2500000000 0.9722649722 3.1922274039 1.8048384322 45.2876593657 0.2358210485 0.2500000000 0.9721793468 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4416 -0.0000 0.0005 14.2275 -0.0000 -0.1676 0.0000 0.8703 0.0000 0.0000 7.2194 -0.0000 0.0016 0.0000 0.1348 -0.0510 -0.0000 46.5960 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.22755 a2= 7.21935 a3= 46.59631 a.u. a = 90.00000 b = 90.41126 g = 90.00000 deg. axis angle 18.75567 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4416 -0.0000 0.0005 14.2275 -0.0000 -0.1676 0.0000 0.8703 0.0000 0.0000 7.2194 -0.0000 0.0016 0.0000 0.1348 -0.0510 -0.0000 46.5960 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.287893144 5.414515297 12.028412867 0.000000000 2 8.403957825 5.414515297 10.605174970 0.000000000 3 3.805220259 1.804838432 9.295335728 0.000000000 4 10.460943213 1.804838432 9.103411031 0.000000000 5 0.061500820 1.804838432 6.846053926 0.000000000 6 6.978054490 1.804838432 6.161792619 0.000000000 7 0.003833035 5.414515297 4.203622803 0.000000000 8 7.125606954 5.414515297 3.593332394 0.000000000 9 3.367113972 5.414515297 1.280265187 0.000000000 10 10.867664370 5.414515297 1.257390801 0.000000000 11 9.771998630 1.804838432 34.516637299 0.000000000 12 5.655933949 1.804838432 35.939875197 0.000000000 13 10.254671515 5.414515297 37.249714439 0.000000000 14 3.598948561 5.414515297 37.441639135 0.000000000 15 -0.229070081 5.414515297 39.749953634 0.000000000 16 7.081837284 5.414515297 40.383257547 0.000000000 17 -0.171402296 1.804838432 42.392384757 0.000000000 18 6.934284820 1.804838432 42.951717773 0.000000000 19 10.692777802 1.804838432 45.264784980 0.000000000 20 3.192227404 1.804838432 45.287659366 0.000000000 === Symmetrized internal coordinates === 1 0.304425764 0.750000000 0.258475484 2 0.593373971 0.750000000 0.228247275 3 0.269809049 0.250000000 0.199782878 4 0.737574763 0.250000000 0.196175518 5 0.006053210 0.250000000 0.146930236 6 0.492027620 0.250000000 0.132776720 7 0.001331960 0.750000000 0.090215684 8 0.501749489 0.750000000 0.077665457 9 0.236989685 0.750000000 0.027735028 10 0.764178951 0.750000000 0.027820653 11 0.695574236 0.250000000 0.741524516 12 0.406626029 0.250000000 0.771752725 13 0.730190951 0.750000000 0.800217122 14 0.262425237 0.750000000 0.803824482 15 -0.006053210 0.750000000 0.853069764 16 0.507972380 0.750000000 0.867223280 17 -0.001331960 0.250000000 0.909784316 18 0.498250511 0.250000000 0.922334543 19 0.763010315 0.250000000 0.972264972 20 0.235821049 0.250000000 0.972179347 === Lattice parameters === a ,b ,c = 14.22755229 7.21935373 46.59630887 Bohr alpha,beta,gamma = 90.00000000 90.41125803 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 3.6097 0.0000 1.0000 0.0000 0.5000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 3.6097 -0.0000 -1.0000 -0.0000 0.5000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 60 KNXP,KNYP,KNZP = 19 10 60 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 60 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5185 41359 41359 !pwBS kgp_reduced = 41359 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 41359 !kgp = 41359 !kgp_reduced = 41359 !|| ista_kngp, iend_kngp = 1, 2068, mp_kngp = 2068, kngp = 41359 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 634 n_rGpv = 19 10 60 mmdim = 38 20 120 !pwBS: g_list size = 38 20 120 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 70028928 51863296 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 71298688 71298816 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3264 0.0670 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1088 0.0670 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5197 5197 6459 !# JJT(=sum(iba)) = 10346 MEAN GRV = 3.99979048 !# pwbs kg_gamma = 0 ! iba( 1) = 5149, nbase( 5149, 1) = 6459 ! iba( 2) = 5197, nbase( 5197, 2) = 5867 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2068, mp_kgpm = 2068, kgpm = 41359 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5149 <> !|| ik = 2 iba( 2) = 5197 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.001994990989 !PP TOTAL ENERGY CORRECTION FROM PS = -0.1994990989D-02 alf = 2.166667 aamin = 13.000000 ! kg = 41359 newldg = 13757 Ewald sum = 0.225595980864D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 16 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.88700 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 11 betar_dot_Psi 0.04000 12 3 4 15 m_ES_Vnonlocal_W 0.04000 8 4 5 13 m_ES_WF_in_Rspace(1) 0.03500 42 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 16 evolve_WFs_in_subspace 0.01400 2 8 9 4 m_PP_local_part 0.01100 1 9 10 12 energy_eigen_values 0.01100 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00400 4 12 13 25 m_CD_mix_pulay 0.00100 1 13 14 6 m_IS_structure_factor 0.00100 1 14 15 28 m_Force_term_Elocal_and_Epc 0.00100 1 15 16 30 m_CD_wd_chgq 0.00100 1 16 <> ---- iteration(total, unitcell, ionic, elelctronic) = 1651 34 1 1 ---- TOTAL ENERGY FOR 1651 -TH ITER= -47.318098251554 edel = 0.312871D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.535289265213 HA= 226.093783742831 XC= -21.842900874937 LO= -546.177258243348 NL= 17.477007063187 EW= 225.595980863820 PC= 0.000000000000 EN= -0.000000068321 PHYSICALLY CORRECT ENERGY = -47.318098217394 ### Warning(4202): Number of <> = 1039, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 1651) >> no id subroutine name time(sec) r(%) count no(2) 1 17 decide_correction_vector 0.05700 21.84 6 1 2 21 evolve_WFs_in_subspace 0.05500 21.07 6 2 3 15 m_ES_Vnonlocal_W 0.04400 16.86 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04000 15.33 54 4 5 20 prepare_Hloc_phi 0.03900 14.94 6 5 6 11 betar_dot_Psi 0.03300 12.64 10 6 7 8 m_XC_cal_potential 0.02400 9.20 2 7 8 16 evolve_WFs_in_subspace 0.01200 4.60 2 8 9 22 m_CD_softpart 0.00700 2.68 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.30 6 10 Total cputime of ( 1651 )-th iteration 0.26100 / 354.484 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1652 34 1 2 ---- TOTAL ENERGY FOR 1652 -TH ITER= -76.185294174222 edel = -0.288672D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.648410298012 HA= 318.901097964377 XC= -24.257907782710 LO= -649.852723485174 NL= 20.779847967452 EW= 225.595980863820 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 51, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1653 34 1 3 ---- TOTAL ENERGY FOR 1653 -TH ITER= -77.793885591072 edel = -0.160859D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.629126671648 HA= 317.516240060745 XC= -24.378007293328 LO= -647.809964369092 NL= 19.652738475135 EW= 225.595980863820 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1654 34 1 4 ---- TOTAL ENERGY FOR 1654 -TH ITER= -78.196720115596 edel = -0.402835D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.192285594313 HA= 314.985513814123 XC= -24.269322937086 LO= -644.601543832518 NL= 18.900366381752 EW= 225.595980863820 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1655 34 1 5 ---- TOTAL ENERGY FOR 1655 -TH ITER= -78.439842774702 edel = -0.243123D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.298319369168 HA= 311.182522332445 XC= -23.948482334580 LO= -639.194698050794 NL= 17.626515045239 EW= 225.595980863820 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1656 34 1 6 ---- TOTAL ENERGY FOR 1656 -TH ITER= -78.460997480424 edel = -0.211547D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.318862723681 HA= 310.804638827157 XC= -23.953222280828 LO= -638.831623307970 NL= 17.604365693717 EW= 225.595980863820 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1657 34 1 7 ---- TOTAL ENERGY FOR 1657 -TH ITER= -78.519597882065 edel = -0.586004D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.279766088646 HA= 308.610651827300 XC= -23.940354865930 LO= -636.537558098720 NL= 17.471916302819 EW= 225.595980863820 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1658 34 1 8 ---- TOTAL ENERGY FOR 1658 -TH ITER= -78.539111674997 edel = -0.195138D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.220538621887 HA= 307.696923204066 XC= -23.918536222349 LO= -635.557130745901 NL= 17.423112603480 EW= 225.595980863820 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 363, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 1658) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06400 23.62 6 1 2 17 decide_correction_vector 0.05900 21.77 6 2 3 15 m_ES_Vnonlocal_W 0.04300 15.87 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04200 15.50 54 4 5 20 prepare_Hloc_phi 0.03900 14.39 6 5 6 11 betar_dot_Psi 0.03200 11.81 10 6 7 8 m_XC_cal_potential 0.02400 8.86 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.17 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00800 2.95 6 9 10 22 m_CD_softpart 0.00700 2.58 1 10 Total cputime of ( 1658 )-th iteration 0.27100 / 356.325 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1659 34 1 9 ---- TOTAL ENERGY FOR 1659 -TH ITER= -78.582773311280 edel = -0.436616D-01 : SOLVER = SUBMAT + RMM3 KI= 30.150231424651 HA= 304.710555606433 XC= -23.890927380492 LO= -632.558360563305 NL= 17.409746737613 EW= 225.595980863820 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1228, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 1659) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.31 8 1 2 11 betar_dot_Psi 0.03200 19.75 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02400 14.81 36 3 4 8 m_XC_cal_potential 0.02400 14.81 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.64 2 5 6 22 m_CD_softpart 0.00700 4.32 1 6 7 12 energy_eigen_values 0.00500 3.09 2 7 8 10 modified_gram_schmidt 0.00200 1.23 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 1659 )-th iteration 0.16200 / 356.487 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1660 34 1 10 ---- TOTAL ENERGY FOR 1660 -TH ITER= -78.593776586704 edel = -0.110033D-01 : SOLVER = SUBMAT + RMM3 KI= 30.108310318266 HA= 303.318069475723 XC= -23.875501231363 LO= -631.135636382464 NL= 17.395000369314 EW= 225.595980863820 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 727, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1661 34 1 11 ---- TOTAL ENERGY FOR 1661 -TH ITER= -78.593704263882 edel = 0.723228D-04 : SOLVER = SUBMAT + RMM3 KI= 30.121928976056 HA= 303.673154253047 XC= -23.879676071612 LO= -631.514999945411 NL= 17.409907660218 EW= 225.595980863820 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2568, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1662 34 1 12 ---- TOTAL ENERGY FOR 1662 -TH ITER= -78.597321449816 edel = -0.361719D-02 : SOLVER = SUBMAT + RMM3 KI= 30.113960741911 HA= 302.980848096023 XC= -23.876435892116 LO= -630.819486752972 NL= 17.407811493518 EW= 225.595980863820 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3703, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1663 34 1 13 ---- TOTAL ENERGY FOR 1663 -TH ITER= -78.603083121009 edel = -0.576167D-02 : SOLVER = SUBMAT + RMM3 KI= 30.078009530117 HA= 301.907265905737 XC= -23.861927680613 LO= -629.717782730092 NL= 17.395370990023 EW= 225.595980863820 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4792, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1664 34 1 14 ---- TOTAL ENERGY FOR 1664 -TH ITER= -78.604342892509 edel = -0.125977D-02 : SOLVER = SUBMAT + RMM3 KI= 30.048910457511 HA= 301.289449325297 XC= -23.850266956398 LO= -629.065442047680 NL= 17.377025464941 EW= 225.595980863820 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3363, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1665 34 1 15 ---- TOTAL ENERGY FOR 1665 -TH ITER= -78.604813891797 edel = -0.470999D-03 : SOLVER = SUBMAT + RMM3 KI= 30.042191954636 HA= 301.275159198875 XC= -23.848097803175 LO= -629.039646481152 NL= 17.369598375198 EW= 225.595980863820 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3293, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1666 34 1 16 ---- TOTAL ENERGY FOR 1666 -TH ITER= -78.604897211788 edel = -0.833200D-04 : SOLVER = SUBMAT + RMM3 KI= 30.035503525336 HA= 301.182798832574 XC= -23.845748969873 LO= -628.939879220899 NL= 17.366447757254 EW= 225.595980863820 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1667 34 1 17 ---- TOTAL ENERGY FOR 1667 -TH ITER= -78.605015696551 edel = -0.118485D-03 : SOLVER = SUBMAT + RMM3 KI= 30.035905973866 HA= 301.209583417301 XC= -23.846321131346 LO= -628.969481013689 NL= 17.369316193498 EW= 225.595980863820 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1668 34 1 18 ---- TOTAL ENERGY FOR 1668 -TH ITER= -78.605152242025 edel = -0.136545D-03 : SOLVER = SUBMAT + RMM3 KI= 30.030019868418 HA= 301.027350765719 XC= -23.843976580870 LO= -628.781200077954 NL= 17.366672918842 EW= 225.595980863820 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 1668) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 24.55 8 1 2 11 betar_dot_Psi 0.03000 17.96 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02400 14.37 36 3 4 8 m_XC_cal_potential 0.02400 14.37 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.38 2 5 6 10 modified_gram_schmidt 0.00800 4.79 2 6 7 22 m_CD_softpart 0.00700 4.19 1 7 8 12 energy_eigen_values 0.00500 2.99 2 8 9 25 m_CD_mix_pulay 0.00200 1.20 1 9 Total cputime of ( 1668 )-th iteration 0.16700 / 357.952 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1669 34 1 19 ---- TOTAL ENERGY FOR 1669 -TH ITER= -78.605186787268 edel = -0.345452D-04 : SOLVER = SUBMAT + RMM3 KI= 30.028703493721 HA= 300.944813388440 XC= -23.843258959124 LO= -628.698904881626 NL= 17.367479307502 EW= 225.595980863820 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1670 34 1 20 ---- TOTAL ENERGY FOR 1670 -TH ITER= -78.605191195154 edel = -0.440789D-05 : SOLVER = SUBMAT + RMM3 KI= 30.026076460491 HA= 300.852193923892 XC= -23.842187576602 LO= -628.602900453710 NL= 17.365645586954 EW= 225.595980863820 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1671 34 1 21 ---- TOTAL ENERGY FOR 1671 -TH ITER= -78.605194403543 edel = -0.320839D-05 : SOLVER = SUBMAT + RMM3 KI= 30.026543880443 HA= 300.858389593032 XC= -23.842421049343 LO= -628.609574073441 NL= 17.365886381945 EW= 225.595980863820 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1672 34 1 22 ---- TOTAL ENERGY FOR 1672 -TH ITER= -78.605196406948 edel = -0.200341D-05 : SOLVER = SUBMAT + RMM3 KI= 30.026933347797 HA= 300.869157231667 XC= -23.842553241218 LO= -628.620847772519 NL= 17.366133163505 EW= 225.595980863820 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1673 34 1 23 ---- TOTAL ENERGY FOR 1673 -TH ITER= -78.605196770641 edel = -0.363693D-06 : SOLVER = SUBMAT + RMM3 KI= 30.026913921117 HA= 300.869393821177 XC= -23.842548702574 LO= -628.621093529368 NL= 17.366156855188 EW= 225.595980863820 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1674 34 1 24 ---- TOTAL ENERGY FOR 1674 -TH ITER= -78.605197740480 edel = -0.969839D-06 : SOLVER = SUBMAT + RMM3 KI= 30.027176036947 HA= 300.890238356028 XC= -23.842654966451 LO= -628.642226949344 NL= 17.366288918521 EW= 225.595980863820 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 1674) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 23.43 8 1 2 11 betar_dot_Psi 0.03200 18.29 10 2 3 8 m_XC_cal_potential 0.02900 16.57 2 3 4 13 m_ES_WF_in_Rspace(1) 0.02500 14.29 36 4 5 16 evolve_WFs_in_subspace 0.01400 8.00 2 5 6 22 m_CD_softpart 0.01100 6.29 1 6 7 10 modified_gram_schmidt 0.00400 2.29 2 7 8 12 energy_eigen_values 0.00400 2.29 2 8 9 23 m_CD_hardpart 0.00100 0.57 1 9 10 25 m_CD_mix_pulay 0.00100 0.57 1 10 Total cputime of ( 1674 )-th iteration 0.17500 / 358.939 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1675 34 1 25 ---- TOTAL ENERGY FOR 1675 -TH ITER= -78.605197736510 edel = 0.397061D-08 : SOLVER = SUBMAT + RMM3 KI= 30.027195187511 HA= 300.897881157766 XC= -23.842658904870 LO= -628.649894530825 NL= 17.366298490088 EW= 225.595980863820 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 1675) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04200 25.77 8 1 2 11 betar_dot_Psi 0.03100 19.02 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 16.56 36 3 4 8 m_XC_cal_potential 0.02300 14.11 2 4 5 16 evolve_WFs_in_subspace 0.01300 7.98 2 5 6 22 m_CD_softpart 0.00700 4.29 1 6 7 12 energy_eigen_values 0.00500 3.07 2 7 8 10 modified_gram_schmidt 0.00300 1.84 2 8 9 25 m_CD_mix_pulay 0.00200 1.23 1 9 Total cputime of ( 1675 )-th iteration 0.16300 / 359.102 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1676 34 1 26 ---- TOTAL ENERGY FOR 1676 -TH ITER= -78.605197877080 edel = -0.140571D-06 : SOLVER = SUBMAT + RMM3 KI= 30.027048238561 HA= 300.891857882659 XC= -23.842600346443 LO= -628.643695935733 NL= 17.366211420056 EW= 225.595980863820 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1677 34 1 27 ---- TOTAL ENERGY FOR 1677 -TH ITER= -78.605197909897 edel = -0.328162D-07 : SOLVER = SUBMAT + RMM3 KI= 30.026974527880 HA= 300.890846800943 XC= -23.842571753855 LO= -628.642599250355 NL= 17.366170901671 EW= 225.595980863820 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1678 34 1 28 ---- TOTAL ENERGY FOR 1678 -TH ITER= -78.605197927161 edel = -0.172647D-07 : SOLVER = SUBMAT + RMM3 KI= 30.026963161326 HA= 300.890074174450 XC= -23.842567600007 LO= -628.641824099281 NL= 17.366175572531 EW= 225.595980863820 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1679 34 1 29 ---- TOTAL ENERGY FOR 1679 -TH ITER= -78.605197938015 edel = -0.108538D-07 : SOLVER = SUBMAT + RMM3 KI= 30.026957697764 HA= 300.889004841357 XC= -23.842564922808 LO= -628.640754844812 NL= 17.366178426664 EW= 225.595980863820 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1680 34 1 30 ---- TOTAL ENERGY FOR 1680 -TH ITER= -78.605197943598 edel = -0.558342D-08 : SOLVER = SUBMAT + RMM3 KI= 30.026945177278 HA= 300.888191918127 XC= -23.842559633715 LO= -628.639928134716 NL= 17.366171865607 EW= 225.595980863820 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1681 34 1 31 ---- TOTAL ENERGY FOR 1681 -TH ITER= -78.605197945630 edel = -0.203170D-08 : SOLVER = SUBMAT + RMM3 KI= 30.026955198962 HA= 300.888231933533 XC= -23.842563350094 LO= -628.639978805321 NL= 17.366176213471 EW= 225.595980863820 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1682 34 1 32 ---- TOTAL ENERGY FOR 1682 -TH ITER= -78.605197947026 edel = -0.139607D-08 : SOLVER = SUBMAT + RMM3 KI= 30.026950829990 HA= 300.888009431798 XC= -23.842561805616 LO= -628.639751693672 NL= 17.366174426655 EW= 225.595980863820 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1396D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.943947406916D-03 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 1682 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 2 8.403958 5.414515 10.605175 0.000295 0.000000 0.000897 0.000944 !forc 2 12 5.655934 1.804838 35.939875 -0.000295 0.000000 -0.000897 0.000944 !forc 3 4 10.460943 1.804838 9.103411 0.000006 0.000000 0.000910 0.000910 !forc 4 14 3.598949 5.414515 37.441639 -0.000006 0.000000 -0.000910 0.000910 !forc 5 1 4.287893 5.414515 12.028413 0.000348 0.000000 0.000682 0.000765 !forc 6 11 9.771999 1.804838 34.516637 -0.000348 0.000000 -0.000682 0.000765 !forc 7 13 10.254672 5.414515 37.249714 -0.000003 0.000000 -0.000642 0.000642 !forc 8 3 3.805220 1.804838 9.295336 0.000003 0.000000 0.000642 0.000642 !forc 9 5 0.061501 1.804838 6.846054 -0.000178 0.000000 0.000571 0.000598 !forc 10 15 -0.229070 5.414515 39.749954 0.000178 0.000000 -0.000571 0.000598 STRESS TENSOR KI 0.0041595809 0.0000000000 0.0000116536 0.0000000000 0.0041634158 0.0000000000 0.0000116536 0.0000000000 0.0042249420 STRESS TENSOR G1 -0.0004126588 -0.0000000000 -0.0000044556 -0.0000000000 -0.0004109815 -0.0000000000 -0.0000044556 -0.0000000000 -0.0004225651 STRESS TENSOR G2 0.0002923959 0.0000000000 0.0000029505 0.0000000000 0.0002922988 0.0000000000 0.0000029505 0.0000000000 0.0002983805 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014059732 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014059732 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014059732 STRESS TENSOR XC -0.0015262362 -0.0000000000 -0.0000015051 -0.0000000000 -0.0015246559 -0.0000000000 -0.0000015051 -0.0000000000 -0.0015301579 STRESS TENSOR LO -0.1270182376 -0.0000000000 0.0015756228 -0.0000000000 -0.1288832963 0.0000000000 0.0015756228 0.0000000000 0.1226812845 STRESS TENSOR HA 0.0613902601 0.0000000000 -0.0006056673 0.0000000000 0.0621712890 -0.0000000000 -0.0006056673 -0.0000000000 -0.0606928970 STRESS TENSOR NL 0.0050895080 0.0000000000 -0.0000503930 0.0000000000 0.0050913075 0.0000000000 -0.0000503930 0.0000000000 0.0050589348 STRESS TENSOR EW 0.0579071772 0.0000000000 -0.0009267211 0.0000000000 0.0589743441 -0.0000000000 -0.0009267211 -0.0000000000 -0.0697444583 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000020524 -0.0000000000 0.0000029898 -0.0000000000 -0.0000075957 -0.0000000000 0.0000029898 -0.0000000000 -0.0000023518 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000020524 -0.0000000000 0.0000029898 -0.0000000000 -0.0000075957 -0.0000000000 0.0000029898 -0.0000000000 -0.0000023518 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.28789314 5.41451530 12.02841287 0.3044258 0.7500000 0.2584755 !ion 2 8.40395783 5.41451530 10.60517497 0.5933740 0.7500000 0.2282473 !ion 3 3.80522026 1.80483843 9.29533573 0.2698090 0.2500000 0.1997829 !ion 4 10.46094321 1.80483843 9.10341103 0.7375748 0.2500000 0.1961755 !ion 5 0.06150082 1.80483843 6.84605393 0.0060532 0.2500000 0.1469302 !ion 6 6.97805449 1.80483843 6.16179262 0.4920276 0.2500000 0.1327767 !ion 7 0.00383303 5.41451530 4.20362280 0.0013320 0.7500000 0.0902157 !ion 8 7.12560695 5.41451530 3.59333239 0.5017495 0.7500000 0.0776655 !ion 9 3.36711397 5.41451530 1.28026519 0.2369897 0.7500000 0.0277350 !ion 10 10.86766437 5.41451530 1.25739080 0.7641790 0.7500000 0.0278207 !ion 11 9.77199863 1.80483843 34.51663730 0.6955742 0.2500000 0.7415245 !ion 12 5.65593395 1.80483843 35.93987520 0.4066260 0.2500000 0.7717527 !ion 13 10.25467151 5.41451530 37.24971444 0.7301910 0.7500000 0.8002171 !ion 14 3.59894856 5.41451530 37.44163914 0.2624252 0.7500000 0.8038245 !ion 15 -0.22907008 5.41451530 39.74995363 -0.0060532 0.7500000 0.8530698 !ion 16 7.08183728 5.41451530 40.38325755 0.5079724 0.7500000 0.8672233 !ion 17 -0.17140230 1.80483843 42.39238476 -0.0013320 0.2500000 0.9097843 !ion 18 6.93428482 1.80483843 42.95171777 0.4982505 0.2500000 0.9223345 !ion 19 10.69277780 1.80483843 45.26478498 0.7630103 0.2500000 0.9722650 !ion 20 3.19222740 1.80483843 45.28765937 0.2358210 0.2500000 0.9721793 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.04996075 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.002377 0.012835 0.019968 0.067437 0.078888 0.094992 ik = 2 0.026210 0.038757 0.045413 0.094618 0.095842 0.125749 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 13 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.04100 8 2 3 11 betar_dot_Psi 0.03100 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02600 36 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01400 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00500 2 8 9 10 modified_gram_schmidt 0.00400 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 23 m_CD_hardpart 0.00100 1 11 12 28 m_Force_term_Elocal_and_Epc 0.00100 1 12 13 30 m_CD_wd_chgq 0.00100 1 13 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.304426 0.750000 0.258475 4.2879 5.4145 12.0284 1 1 1 !** 2 0.593374 0.750000 0.228247 8.4040 5.4145 10.6052 1 1 1 !** 3 0.269809 0.250000 0.199783 3.8052 1.8048 9.2953 1 1 1 !** 4 0.737575 0.250000 0.196176 10.4609 1.8048 9.1034 1 1 1 !** 5 0.006053 0.250000 0.146930 0.0615 1.8048 6.8461 1 1 1 !** 6 0.492028 0.250000 0.132777 6.9781 1.8048 6.1618 1 1 1 !** 7 0.001332 0.750000 0.090216 0.0038 5.4145 4.2036 1 1 1 !** 8 0.501749 0.750000 0.077665 7.1256 5.4145 3.5933 1 1 1 !** 9 0.236990 0.750000 0.027735 3.3671 5.4145 1.2803 1 1 1 !** 10 0.764179 0.750000 0.027821 10.8677 5.4145 1.2574 1 1 1 !** 11 0.695574 0.250000 0.741525 9.7720 1.8048 34.5166 1 1 1 !** 12 0.406626 0.250000 0.771753 5.6559 1.8048 35.9399 1 1 1 !** 13 0.730191 0.750000 0.800217 10.2547 5.4145 37.2497 1 1 1 !** 14 0.262425 0.750000 0.803824 3.5989 5.4145 37.4416 1 1 1 !** 15 -0.006053 0.750000 0.853070 -0.2291 5.4145 39.7500 1 1 1 !** 16 0.507972 0.750000 0.867223 7.0818 5.4145 40.3833 1 1 1 !** 17 -0.001332 0.250000 0.909784 -0.1714 1.8048 42.3924 1 1 1 !** 18 0.498251 0.250000 0.922335 6.9343 1.8048 42.9517 1 1 1 !** 19 0.763010 0.250000 0.972265 10.6928 1.8048 45.2648 1 1 1 !** 20 0.235821 0.250000 0.972179 3.1922 1.8048 45.2877 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2274610353 0.0000000000 -0.0509573936 b_vector -0.0000000000 7.2193537288 -0.0000000000 c_vector -0.1675692614 -0.0000000000 46.5960075600 -- stress tensor obtained from iteration_unit_cell 34 -- 0.0000020524 -0.0000000000 0.0000029898 -0.0000000000 -0.0000075957 -0.0000000000 0.0000029898 -0.0000000000 -0.0000023518 -- current cps and pos -- 4.2878931440 5.4145152966 12.0284128669 0.3044257636 0.7500000000 0.2584754841 8.4039578253 5.4145152966 10.6051749698 0.5933739711 0.7500000000 0.2282472752 3.8052202593 1.8048384322 9.2953357275 0.2698090488 0.2500000000 0.1997828780 10.4609432127 1.8048384322 9.1034110309 0.7375747629 0.2500000000 0.1961755180 0.0615008198 1.8048384322 6.8460539257 0.0060532101 0.2500000000 0.1469302359 6.9780544902 1.8048384322 6.1617926192 0.4920276197 0.2500000000 0.1327767203 0.0038330349 5.4145152966 4.2036228030 0.0013319601 0.7500000000 0.0902156836 7.1256069541 5.4145152966 3.5933323938 0.5017494885 0.7500000000 0.0776654574 3.3671139720 5.4145152966 1.2802651868 0.2369896851 0.7500000000 0.0277350278 10.8676643700 5.4145152966 1.2573908006 0.7641789515 0.7500000000 0.0278206532 9.7719986299 1.8048384322 34.5166372994 0.6955742364 0.2500000000 0.7415245159 5.6559339486 1.8048384322 35.9398751965 0.4066260289 0.2500000000 0.7717527248 10.2546715147 5.4145152966 37.2497144388 0.7301909512 0.7500000000 0.8002171220 3.5989485613 5.4145152966 37.4416391354 0.2624252371 0.7500000000 0.8038244820 -0.2290700812 5.4145152966 39.7499536343 -0.0060532101 0.7500000000 0.8530697641 7.0818372837 5.4145152966 40.3832575472 0.5079723803 0.7500000000 0.8672232797 -0.1714022963 1.8048384322 42.3923847569 -0.0013319601 0.2500000000 0.9097843164 6.9342848199 1.8048384322 42.9517177726 0.4982505115 0.2500000000 0.9223345426 10.6927778020 1.8048384322 45.2647849796 0.7630103149 0.2500000000 0.9722649722 3.1922274039 1.8048384322 45.2876593657 0.2358210485 0.2500000000 0.9721793468 -- max. stress : 0.0000075957 -- -- force acting on the unit cell -- a_vector 0.0000290475 -0.0000000000 0.0000426573 b_vector -0.0000000000 -0.0000548362 0.0000000000 c_vector 0.0001389696 0.0000000000 -0.0001100857 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0001306101 -0.0000000000 -0.0002569578 b_vector -0.0000000000 0.0006122441 -0.0000000000 c_vector -0.0008765731 0.0000000000 -0.0083086247 max: 0.0083086247 -- new lattice -- a_vector 14.2275916454 0.0000000000 -0.0512143514 b_vector -0.0000000000 7.2199659729 -0.0000000000 c_vector -0.1684458344 -0.0000000000 46.5876989353 -- new cps and pos -- 4.2877063325 5.4149744797 12.0261870666 0.3044257636 0.7500000000 0.2584754841 8.4038352506 5.4149744797 10.6031260768 0.5933739711 0.7500000000 0.2282472752 3.8050803748 1.8049914932 9.2936064771 0.2698090488 0.2500000000 0.1997828780 10.4608675852 1.8049914932 9.1015915566 0.7375747629 0.2500000000 0.1961755180 0.0613728153 1.8049914932 6.8448315821 0.0060532101 0.2500000000 0.1469302359 6.9780023655 1.8049914932 6.1605629969 0.4920276197 0.2500000000 0.1327767203 0.0037541282 5.4149744797 4.2028728925 0.0013319601 0.7500000000 0.0902156836 7.1256044082 5.4149744797 3.5925581722 0.5017494885 0.7500000000 0.0776654574 3.3671206135 5.4149744797 1.2799738505 0.2369896851 0.7500000000 0.0277350278 10.8677397927 5.4149744797 1.2569632875 0.7641789515 0.7500000000 0.0278206532 9.7714394785 1.8049914932 34.5102975173 0.6955742364 0.2500000000 0.7415245159 5.6553105604 1.8049914932 35.9333585071 0.4066260289 0.2500000000 0.7717527248 10.2540654362 5.4149744797 37.2428781069 0.7301909512 0.7500000000 0.8002171220 3.5982782258 5.4149744797 37.4348930273 0.2624252371 0.7500000000 0.8038244820 -0.2298186497 5.4149744797 39.7428673532 -0.0060532101 0.7500000000 0.8530697641 7.0811434455 5.4149744797 40.3759215870 0.5079723803 0.7500000000 0.8672232797 -0.1721999626 1.8049914932 42.3848260428 -0.0013319601 0.2500000000 0.9097843164 6.9335414028 1.8049914932 42.9439264117 0.4982505115 0.2500000000 0.9223345426 10.6920251975 1.8049914932 45.2565107334 0.7630103149 0.2500000000 0.9722649722 3.1914060183 1.8049914932 45.2795212964 0.2358210485 0.2500000000 0.9721793468 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4416 -0.0000 0.0005 14.2276 -0.0000 -0.1684 0.0000 0.8703 0.0000 0.0000 7.2200 -0.0000 0.0016 0.0000 0.1349 -0.0512 -0.0000 46.5877 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.22768 a2= 7.21997 a3= 46.58800 a.u. a = 90.00000 b = 90.41341 g = 90.00000 deg. axis angle 18.75845 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4416 -0.0000 0.0005 14.2276 -0.0000 -0.1684 0.0000 0.8703 0.0000 0.0000 7.2200 -0.0000 0.0016 0.0000 0.1349 -0.0512 -0.0000 46.5877 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.287706332 5.414974480 12.026187067 0.000000000 2 8.403835251 5.414974480 10.603126077 0.000000000 3 3.805080375 1.804991493 9.293606477 0.000000000 4 10.460867585 1.804991493 9.101591557 0.000000000 5 0.061372815 1.804991493 6.844831582 0.000000000 6 6.978002366 1.804991493 6.160562997 0.000000000 7 0.003754128 5.414974480 4.202872892 0.000000000 8 7.125604408 5.414974480 3.592558172 0.000000000 9 3.367120613 5.414974480 1.279973850 0.000000000 10 10.867739793 5.414974480 1.256963288 0.000000000 11 9.771439479 1.804991493 34.510297517 0.000000000 12 5.655310560 1.804991493 35.933358507 0.000000000 13 10.254065436 5.414974480 37.242878107 0.000000000 14 3.598278226 5.414974480 37.434893027 0.000000000 15 -0.229818650 5.414974480 39.742867353 0.000000000 16 7.081143445 5.414974480 40.375921587 0.000000000 17 -0.172199963 1.804991493 42.384826043 0.000000000 18 6.933541403 1.804991493 42.943926412 0.000000000 19 10.692025198 1.804991493 45.256510733 0.000000000 20 3.191406018 1.804991493 45.279521296 0.000000000 === Symmetrized internal coordinates === 1 0.304425764 0.750000000 0.258475484 2 0.593373971 0.750000000 0.228247275 3 0.269809049 0.250000000 0.199782878 4 0.737574763 0.250000000 0.196175518 5 0.006053210 0.250000000 0.146930236 6 0.492027620 0.250000000 0.132776720 7 0.001331960 0.750000000 0.090215684 8 0.501749489 0.750000000 0.077665457 9 0.236989685 0.750000000 0.027735028 10 0.764178951 0.750000000 0.027820653 11 0.695574236 0.250000000 0.741524516 12 0.406626029 0.250000000 0.771752725 13 0.730190951 0.750000000 0.800217122 14 0.262425237 0.750000000 0.803824482 15 -0.006053210 0.750000000 0.853069764 16 0.507972380 0.750000000 0.867223280 17 -0.001331960 0.250000000 0.909784316 18 0.498250511 0.250000000 0.922334543 19 0.763010315 0.250000000 0.972264972 20 0.235821049 0.250000000 0.972179347 === Lattice parameters === a ,b ,c = 14.22768382 7.21996597 46.58800346 Bohr alpha,beta,gamma = 90.00000000 90.41340570 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 3.6100 0.0000 1.0000 0.0000 0.5000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 3.6100 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 60 KNXP,KNYP,KNZP = 19 10 60 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 60 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5185 41351 41351 !pwBS kgp_reduced = 41351 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 41351 !kgp = 41351 !kgp_reduced = 41351 !|| ista_kngp, iend_kngp = 1, 2068, mp_kngp = 2068, kngp = 41351 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 633 n_rGpv = 19 10 60 mmdim = 38 20 120 !pwBS: g_list size = 38 20 120 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 62684160 51922432 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 75248192 75248320 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3263 0.0670 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1088 0.0670 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5197 5197 6459 !# JJT(=sum(iba)) = 10345 MEAN GRV = 3.99990967 !# pwbs kg_gamma = 0 ! iba( 1) = 5148, nbase( 5148, 1) = 6459 ! iba( 2) = 5197, nbase( 5197, 2) = 5867 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2068, mp_kgpm = 2068, kgpm = 41351 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5148 <> !|| ik = 2 iba( 2) = 5197 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.001995159534 !PP TOTAL ENERGY CORRECTION FROM PS = -0.1995159534D-02 alf = 2.166667 aamin = 13.000000 ! kg = 41351 newldg = 13757 Ewald sum = 0.225509817425D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 17 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.87500 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 15 m_ES_Vnonlocal_W 0.04100 8 3 4 11 betar_dot_Psi 0.03600 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03200 42 5 6 2 m_PP_vanderbilt_type 0.01700 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 16 evolve_WFs_in_subspace 0.01400 2 8 9 12 energy_eigen_values 0.01100 4 9 10 4 m_PP_local_part 0.01000 1 10 11 10 modified_gram_schmidt 0.00700 4 11 12 22 m_CD_softpart 0.00700 1 12 13 23 m_CD_hardpart 0.00100 1 13 14 25 m_CD_mix_pulay 0.00100 1 14 15 6 m_IS_structure_factor 0.00100 1 15 16 28 m_Force_term_Elocal_and_Epc 0.00100 1 16 17 30 m_CD_wd_chgq 0.00100 1 17 <> ---- iteration(total, unitcell, ionic, elelctronic) = 1683 35 1 1 ---- TOTAL ENERGY FOR 1683 -TH ITER= -47.282078827661 edel = 0.313231D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.549233481527 HA= 225.828545542705 XC= -21.843534571773 LO= -545.802403252809 NL= 17.476265252196 EW= 225.509817424620 PC= 0.000000000000 EN= -0.000002704128 PHYSICALLY CORRECT ENERGY = -47.282077475597 ### Warning(4202): Number of <> = 1041, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 1683) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06200 19.44 6 1 2 17 decide_correction_vector 0.05400 16.93 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04100 12.85 54 3 4 20 prepare_Hloc_phi 0.04000 12.54 6 4 5 15 m_ES_Vnonlocal_W 0.03800 11.91 8 5 6 8 m_XC_cal_potential 0.02400 7.52 2 6 7 11 betar_dot_Psi 0.02100 6.58 10 7 8 16 evolve_WFs_in_subspace 0.01400 4.39 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 3.76 6 9 10 22 m_CD_softpart 0.00800 2.51 1 10 Total cputime of ( 1683 )-th iteration 0.31900 / 361.645 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1684 35 1 2 ---- TOTAL ENERGY FOR 1684 -TH ITER= -76.185277554474 edel = -0.289032D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.651670552875 HA= 318.869623761649 XC= -24.258599345205 LO= -649.741447889444 NL= 20.783657941030 EW= 225.509817424620 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 83, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 1684) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06300 23.95 6 1 2 17 decide_correction_vector 0.05500 20.91 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 15.97 54 3 4 20 prepare_Hloc_phi 0.03900 14.83 6 4 5 15 m_ES_Vnonlocal_W 0.03600 13.69 8 5 6 8 m_XC_cal_potential 0.02600 9.89 2 6 7 11 betar_dot_Psi 0.02400 9.13 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.70 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00900 3.42 6 9 10 22 m_CD_softpart 0.00700 2.66 1 10 Total cputime of ( 1684 )-th iteration 0.26300 / 361.907 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1685 35 1 3 ---- TOTAL ENERGY FOR 1685 -TH ITER= -77.796196760976 edel = -0.161092D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.628563178049 HA= 317.346931374293 XC= -24.378282959002 LO= -647.560435684191 NL= 19.657209905254 EW= 225.509817424620 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1686 35 1 4 ---- TOTAL ENERGY FOR 1686 -TH ITER= -78.197397721660 edel = -0.401201D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.193684689048 HA= 314.860339756934 XC= -24.269867464099 LO= -644.395036996958 NL= 18.903664868795 EW= 225.509817424620 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1687 35 1 5 ---- TOTAL ENERGY FOR 1687 -TH ITER= -78.438217116348 edel = -0.240819D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.298719172848 HA= 311.131177923289 XC= -23.948628515191 LO= -639.057014958290 NL= 17.627711836376 EW= 225.509817424620 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1688 35 1 6 ---- TOTAL ENERGY FOR 1688 -TH ITER= -78.459181720051 edel = -0.209646D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.320351380258 HA= 310.772802399050 XC= -23.953769002272 LO= -638.714336897029 NL= 17.605952975322 EW= 225.509817424620 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1689 35 1 7 ---- TOTAL ENERGY FOR 1689 -TH ITER= -78.520308344532 edel = -0.611266D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.279707199654 HA= 308.490563209094 XC= -23.940424363953 LO= -636.331244263642 NL= 17.471272449696 EW= 225.509817424620 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1690 35 1 8 ---- TOTAL ENERGY FOR 1690 -TH ITER= -78.540471726849 edel = -0.201634D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.216364991999 HA= 307.537515195715 XC= -23.917107802573 LO= -635.306850580732 NL= 17.419789044121 EW= 225.509817424620 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 352, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1691 35 1 9 ---- TOTAL ENERGY FOR 1691 -TH ITER= -78.590369431807 edel = -0.498977D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.128691464726 HA= 303.781507242314 XC= -23.883351535897 LO= -631.538291974813 NL= 17.411257947243 EW= 225.509817424620 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1083, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1692 35 1 10 ---- TOTAL ENERGY FOR 1692 -TH ITER= -78.596412290638 edel = -0.604286D-02 : SOLVER = SUBMAT + PKOSUGI KI= 30.104054897808 HA= 302.846089817858 XC= -23.874454708786 LO= -630.580292339575 NL= 17.398372617435 EW= 225.509817424620 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3001, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1693 35 1 11 ---- TOTAL ENERGY FOR 1693 -TH ITER= -78.599173669380 edel = -0.276138D-02 : SOLVER = SUBMAT + RMM3 KI= 30.103273401740 HA= 302.681701224886 XC= -23.872836270071 LO= -630.422528186526 NL= 17.401398735971 EW= 225.509817424620 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3200, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 1693) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03500 22.01 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02800 17.61 36 2 3 11 betar_dot_Psi 0.02500 15.72 10 3 4 8 m_XC_cal_potential 0.02300 14.47 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.81 2 5 6 10 modified_gram_schmidt 0.01100 6.92 2 6 7 22 m_CD_softpart 0.00700 4.40 1 7 8 12 energy_eigen_values 0.00500 3.14 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 1693 )-th iteration 0.15900 / 364.149 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1694 35 1 12 ---- TOTAL ENERGY FOR 1694 -TH ITER= -78.601208432777 edel = -0.203476D-02 : SOLVER = SUBMAT + RMM3 KI= 30.092687862862 HA= 302.271977566703 XC= -23.868786848463 LO= -630.003794071844 NL= 17.396889633344 EW= 225.509817424620 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4146, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1695 35 1 13 ---- TOTAL ENERGY FOR 1695 -TH ITER= -78.603720077364 edel = -0.251164D-02 : SOLVER = SUBMAT + RMM3 KI= 30.066508503222 HA= 301.483846644198 XC= -23.857475888140 LO= -629.200272061805 NL= 17.393855300542 EW= 225.509817424620 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4863, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1696 35 1 14 ---- TOTAL ENERGY FOR 1696 -TH ITER= -78.604562030928 edel = -0.841954D-03 : SOLVER = SUBMAT + RMM3 KI= 30.052860581776 HA= 301.254711554729 XC= -23.852194211988 LO= -628.948372868164 NL= 17.378615488099 EW= 225.509817424620 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3080, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1697 35 1 15 ---- TOTAL ENERGY FOR 1697 -TH ITER= -78.604458407540 edel = 0.103623D-03 : SOLVER = SUBMAT + RMM3 KI= 30.050943727829 HA= 301.467768195578 XC= -23.851407349017 LO= -629.158579733639 NL= 17.376999327088 EW= 225.509817424620 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3048, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1698 35 1 16 ---- TOTAL ENERGY FOR 1698 -TH ITER= -78.605003989989 edel = -0.545582D-03 : SOLVER = SUBMAT + RMM3 KI= 30.035938127308 HA= 301.042239012477 XC= -23.845805559456 LO= -628.715065683738 NL= 17.367872688799 EW= 225.509817424620 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1699 35 1 17 ---- TOTAL ENERGY FOR 1699 -TH ITER= -78.605133709720 edel = -0.129720D-03 : SOLVER = SUBMAT + RMM3 KI= 30.030097929907 HA= 300.912457984093 XC= -23.844055829900 LO= -628.577075756744 NL= 17.363624538304 EW= 225.509817424620 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1700 35 1 18 ---- TOTAL ENERGY FOR 1700 -TH ITER= -78.605166282760 edel = -0.325730D-04 : SOLVER = SUBMAT + RMM3 KI= 30.027207791842 HA= 300.817402199123 XC= -23.842938197002 LO= -628.480552823307 NL= 17.363897321964 EW= 225.509817424620 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1701 35 1 19 ---- TOTAL ENERGY FOR 1701 -TH ITER= -78.605177601749 edel = -0.113190D-04 : SOLVER = SUBMAT + RMM3 KI= 30.028365079518 HA= 300.783633870836 XC= -23.843150094847 LO= -628.450933866260 NL= 17.367089984383 EW= 225.509817424620 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1702 35 1 20 ---- TOTAL ENERGY FOR 1702 -TH ITER= -78.605176347669 edel = 0.125408D-05 : SOLVER = SUBMAT + RMM3 KI= 30.027156472696 HA= 300.758116250475 XC= -23.842656529250 LO= -628.423798363414 NL= 17.366188397204 EW= 225.509817424620 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1703 35 1 21 ---- TOTAL ENERGY FOR 1703 -TH ITER= -78.605183322065 edel = -0.697440D-05 : SOLVER = SUBMAT + RMM3 KI= 30.027997721034 HA= 300.794472522819 XC= -23.842992764902 LO= -628.460971245816 NL= 17.366493020180 EW= 225.509817424620 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1704 35 1 22 ---- TOTAL ENERGY FOR 1704 -TH ITER= -78.605183882267 edel = -0.560202D-06 : SOLVER = SUBMAT + RMM3 KI= 30.028225408101 HA= 300.804737630795 XC= -23.843059758069 LO= -628.471468928413 NL= 17.366564340700 EW= 225.509817424620 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1705 35 1 23 ---- TOTAL ENERGY FOR 1705 -TH ITER= -78.605184397728 edel = -0.515461D-06 : SOLVER = SUBMAT + RMM3 KI= 30.028007751978 HA= 300.805736348156 XC= -23.842982301838 LO= -628.472200720169 NL= 17.366437099524 EW= 225.509817424620 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1706 35 1 24 ---- TOTAL ENERGY FOR 1706 -TH ITER= -78.605184543394 edel = -0.145666D-06 : SOLVER = SUBMAT + RMM3 KI= 30.027932851290 HA= 300.806155613884 XC= -23.842961770204 LO= -628.472526084743 NL= 17.366397421759 EW= 225.509817424620 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1707 35 1 25 ---- TOTAL ENERGY FOR 1707 -TH ITER= -78.605184691503 edel = -0.148109D-06 : SOLVER = SUBMAT + RMM3 KI= 30.027791966720 HA= 300.803157483827 XC= -23.842906845050 LO= -628.469405378379 NL= 17.366360656759 EW= 225.509817424620 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 1707) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03600 21.82 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02700 16.36 36 2 3 11 betar_dot_Psi 0.02500 15.15 10 3 4 8 m_XC_cal_potential 0.02400 14.55 2 4 5 10 modified_gram_schmidt 0.01500 9.09 2 5 6 16 evolve_WFs_in_subspace 0.01400 8.48 2 6 7 22 m_CD_softpart 0.00700 4.24 1 7 8 12 energy_eigen_values 0.00500 3.03 2 8 9 25 m_CD_mix_pulay 0.00200 1.21 1 9 Total cputime of ( 1707 )-th iteration 0.16500 / 366.390 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1708 35 1 26 ---- TOTAL ENERGY FOR 1708 -TH ITER= -78.605184713404 edel = -0.219012D-07 : SOLVER = SUBMAT + RMM3 KI= 30.027754081745 HA= 300.802985804577 XC= -23.842892334028 LO= -628.469221882013 NL= 17.366372191695 EW= 225.509817424620 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 1708) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03400 21.25 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02800 17.50 36 2 3 11 betar_dot_Psi 0.02500 15.62 10 3 4 8 m_XC_cal_potential 0.02400 15.00 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.38 2 5 6 10 modified_gram_schmidt 0.01100 6.87 2 6 7 22 m_CD_softpart 0.00700 4.38 1 7 8 12 energy_eigen_values 0.00400 2.50 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 10 25 m_CD_mix_pulay 0.00100 0.62 1 10 Total cputime of ( 1708 )-th iteration 0.16000 / 366.550 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1709 35 1 27 ---- TOTAL ENERGY FOR 1709 -TH ITER= -78.605184736755 edel = -0.233513D-07 : SOLVER = SUBMAT + RMM3 KI= 30.027760608893 HA= 300.803080569689 XC= -23.842894604900 LO= -628.469320942881 NL= 17.366372207824 EW= 225.509817424620 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1710 35 1 28 ---- TOTAL ENERGY FOR 1710 -TH ITER= -78.605184745696 edel = -0.894093D-08 : SOLVER = SUBMAT + RMM3 KI= 30.027784404335 HA= 300.803047311221 XC= -23.842903494638 LO= -628.469317252671 NL= 17.366386861436 EW= 225.509817424620 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1711 35 1 29 ---- TOTAL ENERGY FOR 1711 -TH ITER= -78.605184751805 edel = -0.610943D-08 : SOLVER = SUBMAT + RMM3 KI= 30.027781113699 HA= 300.803077337905 XC= -23.842901790470 LO= -628.469346186674 NL= 17.366387349114 EW= 225.509817424620 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1712 35 1 30 ---- TOTAL ENERGY FOR 1712 -TH ITER= -78.605184754307 edel = -0.250159D-08 : SOLVER = SUBMAT + RMM3 KI= 30.027793491871 HA= 300.803423929734 XC= -23.842906308870 LO= -628.469708296233 NL= 17.366395004571 EW= 225.509817424620 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1713 35 1 31 ---- TOTAL ENERGY FOR 1713 -TH ITER= -78.605184755458 edel = -0.115085D-08 : SOLVER = SUBMAT + RMM3 KI= 30.027783579420 HA= 300.803193009690 XC= -23.842902249326 LO= -628.469464687818 NL= 17.366388167956 EW= 225.509817424620 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1151D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 1713 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 2 8.403835 5.414974 10.603126 0.000305 0.000000 0.000913 0.000963 !forc 2 12 5.655311 1.804991 35.933359 -0.000305 0.000000 -0.000913 0.000963 !forc 3 4 10.460868 1.804991 9.101592 0.000003 0.000000 0.000947 0.000947 !forc 4 14 3.598278 5.414974 37.434893 -0.000003 0.000000 -0.000947 0.000947 !forc 5 1 4.287706 5.414974 12.026187 0.000365 0.000000 0.000701 0.000791 !forc 6 11 9.771439 1.804991 34.510298 -0.000365 0.000000 -0.000701 0.000791 !forc 7 13 10.254065 5.414974 37.242878 0.000005 0.000000 -0.000666 0.000666 !forc 8 3 3.805080 1.804991 9.293606 -0.000005 0.000000 0.000666 0.000666 !forc 9 5 0.061373 1.804991 6.844832 -0.000185 0.000000 0.000567 0.000596 !forc 10 15 -0.229819 5.414974 39.742867 0.000185 0.000000 -0.000567 0.000596 STRESS TENSOR KI 0.0041599753 0.0000000000 0.0000117174 0.0000000000 0.0041636623 0.0000000000 0.0000117174 0.0000000000 0.0042257092 STRESS TENSOR G1 -0.0004126847 -0.0000000000 -0.0000044546 -0.0000000000 -0.0004110070 -0.0000000000 -0.0000044546 -0.0000000000 -0.0004226153 STRESS TENSOR G2 0.0002924140 0.0000000000 0.0000029496 0.0000000000 0.0002923172 0.0000000000 0.0000029496 0.0000000000 0.0002984155 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014061145 -0.0000000000 0.0000000000 -0.0000000000 -0.0014061145 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014061145 STRESS TENSOR XC -0.0015263852 -0.0000000000 -0.0000015050 -0.0000000000 -0.0015248043 -0.0000000000 -0.0000015050 -0.0000000000 -0.0015303143 STRESS TENSOR LO -0.1269946270 -0.0000000000 0.0015795326 -0.0000000000 -0.1288587636 0.0000000000 0.0015795326 0.0000000000 0.1226571193 STRESS TENSOR HA 0.0613779402 0.0000000000 -0.0006076962 0.0000000000 0.0621588008 -0.0000000000 -0.0006076962 -0.0000000000 -0.0606801947 STRESS TENSOR NL 0.0050901265 0.0000000000 -0.0000503292 0.0000000000 0.0050917776 0.0000000000 -0.0000503292 0.0000000000 0.0050593529 STRESS TENSOR EW 0.0578951272 0.0000000000 -0.0009286385 0.0000000000 0.0589615826 -0.0000000000 -0.0009286385 -0.0000000000 -0.0697336695 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000021571 -0.0000000000 0.0000030811 -0.0000000000 -0.0000077446 -0.0000000000 0.0000030811 -0.0000000000 -0.0000019972 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000021571 -0.0000000000 0.0000030811 -0.0000000000 -0.0000077446 -0.0000000000 0.0000030811 -0.0000000000 -0.0000019972 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.28770633 5.41497448 12.02618707 0.3044258 0.7500000 0.2584755 !ion 2 8.40383525 5.41497448 10.60312608 0.5933740 0.7500000 0.2282473 !ion 3 3.80508037 1.80499149 9.29360648 0.2698090 0.2500000 0.1997829 !ion 4 10.46086759 1.80499149 9.10159156 0.7375748 0.2500000 0.1961755 !ion 5 0.06137282 1.80499149 6.84483158 0.0060532 0.2500000 0.1469302 !ion 6 6.97800237 1.80499149 6.16056300 0.4920276 0.2500000 0.1327767 !ion 7 0.00375413 5.41497448 4.20287289 0.0013320 0.7500000 0.0902157 !ion 8 7.12560441 5.41497448 3.59255817 0.5017495 0.7500000 0.0776655 !ion 9 3.36712061 5.41497448 1.27997385 0.2369897 0.7500000 0.0277350 !ion 10 10.86773979 5.41497448 1.25696329 0.7641790 0.7500000 0.0278207 !ion 11 9.77143948 1.80499149 34.51029752 0.6955742 0.2500000 0.7415245 !ion 12 5.65531056 1.80499149 35.93335851 0.4066260 0.2500000 0.7717527 !ion 13 10.25406544 5.41497448 37.24287811 0.7301910 0.7500000 0.8002171 !ion 14 3.59827823 5.41497448 37.43489303 0.2624252 0.7500000 0.8038245 !ion 15 -0.22981865 5.41497448 39.74286735 -0.0060532 0.7500000 0.8530698 !ion 16 7.08114345 5.41497448 40.37592159 0.5079724 0.7500000 0.8672233 !ion 17 -0.17219996 1.80499149 42.38482604 -0.0013320 0.2500000 0.9097843 !ion 18 6.93354140 1.80499149 42.94392641 0.4982505 0.2500000 0.9223345 !ion 19 10.69202520 1.80499149 45.25651073 0.7630103 0.2500000 0.9722650 !ion 20 3.19140602 1.80499149 45.27952130 0.2358210 0.2500000 0.9721793 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.04980722 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.002386 0.012863 0.020002 0.067458 0.078919 0.095020 ik = 2 0.026230 0.038791 0.045444 0.094628 0.095843 0.125748 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.03600 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 36 3 4 11 betar_dot_Psi 0.02400 10 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01400 2 6 7 10 modified_gram_schmidt 0.01100 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00600 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 9 m_ESlhxc_potential 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.304426 0.750000 0.258475 4.2877 5.4150 12.0262 1 1 1 !** 2 0.593374 0.750000 0.228247 8.4038 5.4150 10.6031 1 1 1 !** 3 0.269809 0.250000 0.199783 3.8051 1.8050 9.2936 1 1 1 !** 4 0.737575 0.250000 0.196176 10.4609 1.8050 9.1016 1 1 1 !** 5 0.006053 0.250000 0.146930 0.0614 1.8050 6.8448 1 1 1 !** 6 0.492028 0.250000 0.132777 6.9780 1.8050 6.1606 1 1 1 !** 7 0.001332 0.750000 0.090216 0.0038 5.4150 4.2029 1 1 1 !** 8 0.501749 0.750000 0.077665 7.1256 5.4150 3.5926 1 1 1 !** 9 0.236990 0.750000 0.027735 3.3671 5.4150 1.2800 1 1 1 !** 10 0.764179 0.750000 0.027821 10.8677 5.4150 1.2570 1 1 1 !** 11 0.695574 0.250000 0.741525 9.7714 1.8050 34.5103 1 1 1 !** 12 0.406626 0.250000 0.771753 5.6553 1.8050 35.9334 1 1 1 !** 13 0.730191 0.750000 0.800217 10.2541 5.4150 37.2429 1 1 1 !** 14 0.262425 0.750000 0.803824 3.5983 5.4150 37.4349 1 1 1 !** 15 -0.006053 0.750000 0.853070 -0.2298 5.4150 39.7429 1 1 1 !** 16 0.507972 0.750000 0.867223 7.0811 5.4150 40.3759 1 1 1 !** 17 -0.001332 0.250000 0.909784 -0.1722 1.8050 42.3848 1 1 1 !** 18 0.498251 0.250000 0.922335 6.9335 1.8050 42.9439 1 1 1 !** 19 0.763010 0.250000 0.972265 10.6920 1.8050 45.2565 1 1 1 !** 20 0.235821 0.250000 0.972179 3.1914 1.8050 45.2795 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2275916454 0.0000000000 -0.0512143514 b_vector -0.0000000000 7.2199659729 -0.0000000000 c_vector -0.1684458344 -0.0000000000 46.5876989353 -- stress tensor obtained from iteration_unit_cell 35 -- 0.0000021571 -0.0000000000 0.0000030811 -0.0000000000 -0.0000077446 -0.0000000000 0.0000030811 -0.0000000000 -0.0000019972 -- current cps and pos -- 4.2877063325 5.4149744797 12.0261870666 0.3044257636 0.7500000000 0.2584754841 8.4038352506 5.4149744797 10.6031260768 0.5933739711 0.7500000000 0.2282472752 3.8050803748 1.8049914932 9.2936064771 0.2698090488 0.2500000000 0.1997828780 10.4608675852 1.8049914932 9.1015915566 0.7375747629 0.2500000000 0.1961755180 0.0613728153 1.8049914932 6.8448315821 0.0060532101 0.2500000000 0.1469302359 6.9780023655 1.8049914932 6.1605629969 0.4920276197 0.2500000000 0.1327767203 0.0037541282 5.4149744797 4.2028728925 0.0013319601 0.7500000000 0.0902156836 7.1256044082 5.4149744797 3.5925581722 0.5017494885 0.7500000000 0.0776654574 3.3671206135 5.4149744797 1.2799738505 0.2369896851 0.7500000000 0.0277350278 10.8677397927 5.4149744797 1.2569632875 0.7641789515 0.7500000000 0.0278206532 9.7714394785 1.8049914932 34.5102975173 0.6955742364 0.2500000000 0.7415245159 5.6553105604 1.8049914932 35.9333585071 0.4066260289 0.2500000000 0.7717527248 10.2540654362 5.4149744797 37.2428781069 0.7301909512 0.7500000000 0.8002171220 3.5982782258 5.4149744797 37.4348930273 0.2624252371 0.7500000000 0.8038244820 -0.2298186497 5.4149744797 39.7428673532 -0.0060532101 0.7500000000 0.8530697641 7.0811434455 5.4149744797 40.3759215870 0.5079723803 0.7500000000 0.8672232797 -0.1721999626 1.8049914932 42.3848260428 -0.0013319601 0.2500000000 0.9097843164 6.9335414028 1.8049914932 42.9439264117 0.4982505115 0.2500000000 0.9223345426 10.6920251975 1.8049914932 45.2565107334 0.7630103149 0.2500000000 0.9722649722 3.1914060183 1.8049914932 45.2795212964 0.2358210485 0.2500000000 0.9721793468 -- max. stress : 0.0000077446 -- -- force acting on the unit cell -- a_vector 0.0000305332 -0.0000000000 0.0000439388 b_vector -0.0000000000 -0.0000559156 0.0000000000 c_vector 0.0001431776 0.0000000000 -0.0000935618 !** WARNING dx dot dg is negative for history 4 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0001780565 -0.0000000000 -0.0001175867 b_vector -0.0000000000 0.0003922408 -0.0000000000 c_vector -0.0004163854 0.0000000000 -0.0072784144 max: 0.0072784144 -- new lattice -- a_vector 14.2277697020 0.0000000000 -0.0513319381 b_vector -0.0000000000 7.2203582137 -0.0000000000 c_vector -0.1688622198 -0.0000000000 46.5804205209 -- new cps and pos -- 4.2876529121 5.4152686603 12.0242699785 0.3044257636 0.7500000000 0.2584754841 8.4038458659 5.4152686603 10.6013950257 0.5933739711 0.7500000000 0.2282472752 3.8050452294 1.8050895534 9.2921206485 0.2698090488 0.2500000000 0.1997828780 10.4609172306 1.8050895534 9.1000769809 0.7375747629 0.2500000000 0.1961755180 0.0613127135 1.8050895534 6.8437614511 0.0060532101 0.2500000000 0.1469302359 6.9780346880 1.8050895534 6.1595387370 0.4920276197 0.2500000000 0.1327767203 0.0037168009 5.4152686603 4.2022161087 0.0013319601 0.7500000000 0.0902156836 7.1256614092 5.4152686603 3.5919338917 0.5017494885 0.7500000000 0.0776654574 3.3671512626 5.4152686603 1.2797441166 0.2369896851 0.7500000000 0.0277350278 10.8678642756 5.4152686603 1.2566709400 0.7641789515 0.7500000000 0.0278206532 9.7712545701 1.8050895534 34.5048186043 0.6955742364 0.2500000000 0.7415245159 5.6550616163 1.8050895534 35.9276935571 0.4066260289 0.2500000000 0.7717527248 10.2538622528 5.4152686603 37.2369679343 0.7301909512 0.7500000000 0.8002171220 3.5979902516 5.4152686603 37.4290116019 0.2624252371 0.7500000000 0.8038244820 -0.2301749333 5.4152686603 39.7366590697 -0.0060532101 0.7500000000 0.8530697641 7.0808727942 5.4152686603 40.3695498458 0.5079723803 0.7500000000 0.8672232797 -0.1725790207 1.8050895534 42.3782044121 -0.0013319601 0.2500000000 0.9097843164 6.9332460730 1.8050895534 42.9371546910 0.4982505115 0.2500000000 0.9223345426 10.6917562196 1.8050895534 45.2493444661 0.7630103149 0.2500000000 0.9722649722 3.1910432065 1.8050895534 45.2724176428 0.2358210485 0.2500000000 0.9721793468 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4416 -0.0000 0.0005 14.2278 -0.0000 -0.1689 0.0000 0.8702 0.0000 0.0000 7.2204 -0.0000 0.0016 0.0000 0.1349 -0.0513 -0.0000 46.5804 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.22786 a2= 7.22036 a3= 46.58073 a.u. a = 90.00000 b = 90.41442 g = 90.00000 deg. axis angle 18.76119 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4416 -0.0000 0.0005 14.2278 -0.0000 -0.1689 0.0000 0.8702 0.0000 0.0000 7.2204 -0.0000 0.0016 0.0000 0.1349 -0.0513 -0.0000 46.5804 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.287652912 5.415268660 12.024269978 0.000000000 2 8.403845866 5.415268660 10.601395026 0.000000000 3 3.805045229 1.805089553 9.292120649 0.000000000 4 10.460917231 1.805089553 9.100076981 0.000000000 5 0.061312714 1.805089553 6.843761451 0.000000000 6 6.978034688 1.805089553 6.159538737 0.000000000 7 0.003716801 5.415268660 4.202216109 0.000000000 8 7.125661409 5.415268660 3.591933892 0.000000000 9 3.367151263 5.415268660 1.279744117 0.000000000 10 10.867864276 5.415268660 1.256670940 0.000000000 11 9.771254570 1.805089553 34.504818604 0.000000000 12 5.655061616 1.805089553 35.927693557 0.000000000 13 10.253862253 5.415268660 37.236967934 0.000000000 14 3.597990252 5.415268660 37.429011602 0.000000000 15 -0.230174933 5.415268660 39.736659070 0.000000000 16 7.080872794 5.415268660 40.369549846 0.000000000 17 -0.172579021 1.805089553 42.378204412 0.000000000 18 6.933246073 1.805089553 42.937154691 0.000000000 19 10.691756220 1.805089553 45.249344466 0.000000000 20 3.191043207 1.805089553 45.272417643 0.000000000 === Symmetrized internal coordinates === 1 0.304425764 0.750000000 0.258475484 2 0.593373971 0.750000000 0.228247275 3 0.269809049 0.250000000 0.199782878 4 0.737574763 0.250000000 0.196175518 5 0.006053210 0.250000000 0.146930236 6 0.492027620 0.250000000 0.132776720 7 0.001331960 0.750000000 0.090215684 8 0.501749489 0.750000000 0.077665457 9 0.236989685 0.750000000 0.027735028 10 0.764178951 0.750000000 0.027820653 11 0.695574236 0.250000000 0.741524516 12 0.406626029 0.250000000 0.771752725 13 0.730190951 0.750000000 0.800217122 14 0.262425237 0.750000000 0.803824482 15 -0.006053210 0.750000000 0.853069764 16 0.507972380 0.750000000 0.867223280 17 -0.001331960 0.250000000 0.909784316 18 0.498250511 0.250000000 0.922334543 19 0.763010315 0.250000000 0.972264972 20 0.235821049 0.250000000 0.972179347 === Lattice parameters === a ,b ,c = 14.22786230 7.22035821 46.58072660 Bohr alpha,beta,gamma = 90.00000000 90.41442118 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 -0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 3.6102 0.0000 1.0000 0.0000 0.5000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 -0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 3.6102 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 60 KNXP,KNYP,KNZP = 19 10 60 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 60 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5185 41343 41343 !pwBS kgp_reduced = 41343 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 41343 !kgp = 41343 !kgp_reduced = 41343 !|| ista_kngp, iend_kngp = 1, 2068, mp_kngp = 2068, kngp = 41343 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 633 n_rGpv = 19 10 60 mmdim = 38 20 120 !pwBS: g_list size = 38 20 120 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 53491968 72365184 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 62684352 51935424 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3263 0.0670 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1088 0.0670 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5196 5196 6459 !# JJT(=sum(iba)) = 10343 MEAN GRV = 3.99975002 !# pwbs kg_gamma = 0 ! iba( 1) = 5147, nbase( 5147, 1) = 6459 ! iba( 2) = 5196, nbase( 5196, 2) = 5867 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2068, mp_kgpm = 2068, kgpm = 41343 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5147 <> !|| ik = 2 iba( 2) = 5196 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.001995338041 !PP TOTAL ENERGY CORRECTION FROM PS = -0.1995338041D-02 alf = 2.166667 aamin = 13.000000 ! kg = 41343 newldg = 13757 Ewald sum = 0.225438807744D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 16 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.88400 1 1 2 8 m_XC_cal_potential 0.08700 4 2 3 15 m_ES_Vnonlocal_W 0.03600 8 3 4 13 m_ES_WF_in_Rspace(1) 0.03200 42 4 5 11 betar_dot_Psi 0.03000 12 5 6 2 m_PP_vanderbilt_type 0.01700 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 16 evolve_WFs_in_subspace 0.01400 2 8 9 10 modified_gram_schmidt 0.01300 4 9 10 12 energy_eigen_values 0.01100 4 10 11 4 m_PP_local_part 0.01000 1 11 12 22 m_CD_softpart 0.00700 1 12 13 9 m_ESlhxc_potential 0.00100 2 13 14 25 m_CD_mix_pulay 0.00100 1 14 15 14 m_ES_sort_eigen_values 0.00100 1 15 16 30 m_CD_wd_chgq 0.00100 1 16 <> ---- iteration(total, unitcell, ionic, elelctronic) = 1714 36 1 1 ---- TOTAL ENERGY FOR 1714 -TH ITER= -47.438588308775 edel = 0.311666D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.251551920547 HA= 223.822860015565 XC= -21.834728594799 LO= -543.497588778156 NL= 17.380509383867 EW= 225.438807744201 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1463, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 1714) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05600 21.54 6 1 2 17 decide_correction_vector 0.05500 21.15 6 2 3 15 m_ES_Vnonlocal_W 0.04300 16.54 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04100 15.77 54 4 5 20 prepare_Hloc_phi 0.04100 15.77 6 5 6 11 betar_dot_Psi 0.03000 11.54 10 6 7 8 m_XC_cal_potential 0.02300 8.85 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.00 2 8 9 22 m_CD_softpart 0.00800 3.08 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.69 6 10 Total cputime of ( 1714 )-th iteration 0.26000 / 368.697 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1715 36 1 2 ---- TOTAL ENERGY FOR 1715 -TH ITER= -75.889323377025 edel = -0.284507D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.737318284472 HA= 320.737012434668 XC= -24.208180191532 LO= -651.433410054470 NL= 20.839535041595 EW= 225.438807744201 PC= 0.000000000000 EN= -0.000406635959 PHYSICALLY CORRECT ENERGY = -75.889120059046 ### Warning(4202): Number of <> = 392, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1716 36 1 3 ---- TOTAL ENERGY FOR 1716 -TH ITER= -77.651602922316 edel = -0.176228D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.656618617129 HA= 319.604119864157 XC= -24.367947908062 LO= -649.672282772484 NL= 19.689081532743 EW= 225.438807744201 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 20, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1717 36 1 4 ---- TOTAL ENERGY FOR 1717 -TH ITER= -78.149182924485 edel = -0.497580D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.214143318938 HA= 315.937668386584 XC= -24.273279009953 LO= -645.396564375126 NL= 18.930041010871 EW= 225.438807744201 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1718 36 1 5 ---- TOTAL ENERGY FOR 1718 -TH ITER= -78.437374584614 edel = -0.288192D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.297884409330 HA= 310.996077181878 XC= -23.947654773706 LO= -638.847243237769 NL= 17.624754091452 EW= 225.438807744201 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1719 36 1 6 ---- TOTAL ENERGY FOR 1719 -TH ITER= -78.467320819563 edel = -0.299462D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.306804543132 HA= 310.356571090485 XC= -23.949069998034 LO= -638.214635681294 NL= 17.594201481947 EW= 225.438807744201 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1720 36 1 7 ---- TOTAL ENERGY FOR 1720 -TH ITER= -78.510909359782 edel = -0.435885D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.311660162969 HA= 308.776631545087 XC= -23.951577887994 LO= -636.587270293281 NL= 17.500839369236 EW= 225.438807744201 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1721 36 1 8 ---- TOTAL ENERGY FOR 1721 -TH ITER= -78.527450972561 edel = -0.165416D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.272882201978 HA= 308.077261735273 XC= -23.937156795185 LO= -635.839071103186 NL= 17.459825244358 EW= 225.438807744201 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1722 36 1 9 ---- TOTAL ENERGY FOR 1722 -TH ITER= -78.570380282390 edel = -0.429293D-01 : SOLVER = SUBMAT + RMM3 KI= 30.185502927054 HA= 305.574946596991 XC= -23.903451533613 LO= -633.306679192321 NL= 17.440493175299 EW= 225.438807744201 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 984, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 1722) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04200 26.09 8 1 2 11 betar_dot_Psi 0.03100 19.25 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 16.77 36 3 4 8 m_XC_cal_potential 0.02400 14.91 2 4 5 16 evolve_WFs_in_subspace 0.01200 7.45 2 5 6 22 m_CD_softpart 0.00700 4.35 1 6 7 12 energy_eigen_values 0.00500 3.11 2 7 8 10 modified_gram_schmidt 0.00300 1.86 2 8 9 25 m_CD_mix_pulay 0.00100 0.62 1 9 Total cputime of ( 1722 )-th iteration 0.16100 / 370.679 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1723 36 1 10 ---- TOTAL ENERGY FOR 1723 -TH ITER= -78.585461365210 edel = -0.150811D-01 : SOLVER = SUBMAT + RMM3 KI= 30.125929113739 HA= 303.982160475459 XC= -23.881684338058 LO= -631.660808704747 NL= 17.410134344194 EW= 225.438807744201 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 455, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1724 36 1 11 ---- TOTAL ENERGY FOR 1724 -TH ITER= -78.590897478908 edel = -0.543611D-02 : SOLVER = SUBMAT + RMM3 KI= 30.123073205706 HA= 303.801862329086 XC= -23.880752995838 LO= -631.480258316017 NL= 17.406370553953 EW= 225.438807744201 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3204, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1725 36 1 12 ---- TOTAL ENERGY FOR 1725 -TH ITER= -78.595959932751 edel = -0.506245D-02 : SOLVER = SUBMAT + RMM3 KI= 30.109684509138 HA= 302.565087997173 XC= -23.875396522357 LO= -630.228821549298 NL= 17.394677888392 EW= 225.438807744201 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3914, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1726 36 1 13 ---- TOTAL ENERGY FOR 1726 -TH ITER= -78.602639011382 edel = -0.667908D-02 : SOLVER = SUBMAT + RMM3 KI= 30.080977096074 HA= 301.483351984017 XC= -23.863785446576 LO= -629.132022496506 NL= 17.390032107407 EW= 225.438807744201 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4227, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1727 36 1 14 ---- TOTAL ENERGY FOR 1727 -TH ITER= -78.603381764647 edel = -0.742753D-03 : SOLVER = SUBMAT + RMM3 KI= 30.055221270543 HA= 300.689258519905 XC= -23.852056759658 LO= -628.320942469683 NL= 17.386329930045 EW= 225.438807744201 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4252, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1728 36 1 15 ---- TOTAL ENERGY FOR 1728 -TH ITER= -78.604701860302 edel = -0.132010D-02 : SOLVER = SUBMAT + RMM3 KI= 30.042873471353 HA= 300.616823338210 XC= -23.848136635253 LO= -628.227033359487 NL= 17.371963580674 EW= 225.438807744201 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2854, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1729 36 1 16 ---- TOTAL ENERGY FOR 1729 -TH ITER= -78.604845690497 edel = -0.143830D-03 : SOLVER = SUBMAT + RMM3 KI= 30.043174567899 HA= 301.101130655736 XC= -23.848293312596 LO= -628.711689880321 NL= 17.372024534584 EW= 225.438807744201 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1051, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1730 36 1 17 ---- TOTAL ENERGY FOR 1730 -TH ITER= -78.604987488514 edel = -0.141798D-03 : SOLVER = SUBMAT + RMM3 KI= 30.036516985768 HA= 301.037997904125 XC= -23.846436992426 LO= -628.640037659210 NL= 17.368164529028 EW= 225.438807744201 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1731 36 1 18 ---- TOTAL ENERGY FOR 1731 -TH ITER= -78.604994620864 edel = -0.713235D-05 : SOLVER = SUBMAT + RMM3 KI= 30.033890853900 HA= 301.011367171216 XC= -23.845638318667 LO= -628.610727792250 NL= 17.367305720736 EW= 225.438807744201 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1732 36 1 19 ---- TOTAL ENERGY FOR 1732 -TH ITER= -78.605136952696 edel = -0.142332D-03 : SOLVER = SUBMAT + RMM3 KI= 30.029630501118 HA= 300.833710430954 XC= -23.843753331640 LO= -628.429812669166 NL= 17.366280371836 EW= 225.438807744201 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1733 36 1 20 ---- TOTAL ENERGY FOR 1733 -TH ITER= -78.605146202456 edel = -0.924976D-05 : SOLVER = SUBMAT + RMM3 KI= 30.027109147537 HA= 300.686499694637 XC= -23.842652965364 LO= -628.280826016711 NL= 17.365916193244 EW= 225.438807744201 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1734 36 1 21 ---- TOTAL ENERGY FOR 1734 -TH ITER= -78.605159194679 edel = -0.129922D-04 : SOLVER = SUBMAT + RMM3 KI= 30.027843752741 HA= 300.697165714651 XC= -23.842981401648 LO= -628.292267524445 NL= 17.366272519820 EW= 225.438807744201 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1735 36 1 22 ---- TOTAL ENERGY FOR 1735 -TH ITER= -78.605163234898 edel = -0.404022D-05 : SOLVER = SUBMAT + RMM3 KI= 30.028443063408 HA= 300.701560548530 XC= -23.843186637821 LO= -628.297391780637 NL= 17.366603827421 EW= 225.438807744201 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1736 36 1 23 ---- TOTAL ENERGY FOR 1736 -TH ITER= -78.605165402380 edel = -0.216748D-05 : SOLVER = SUBMAT + RMM3 KI= 30.028745397011 HA= 300.718826570529 XC= -23.843309280771 LO= -628.314959362116 NL= 17.366723528766 EW= 225.438807744201 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1737 36 1 24 ---- TOTAL ENERGY FOR 1737 -TH ITER= -78.605166077052 edel = -0.674672D-06 : SOLVER = SUBMAT + RMM3 KI= 30.028752336348 HA= 300.726725930746 XC= -23.843312570055 LO= -628.322860516539 NL= 17.366720998246 EW= 225.438807744201 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1738 36 1 25 ---- TOTAL ENERGY FOR 1738 -TH ITER= -78.605166386045 edel = -0.308993D-06 : SOLVER = SUBMAT + RMM3 KI= 30.028682618543 HA= 300.731230520494 XC= -23.843283688549 LO= -628.327312530492 NL= 17.366708949757 EW= 225.438807744201 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1739 36 1 26 ---- TOTAL ENERGY FOR 1739 -TH ITER= -78.605166452390 edel = -0.663444D-07 : SOLVER = SUBMAT + RMM3 KI= 30.028743025851 HA= 300.736538344666 XC= -23.843302935801 LO= -628.332678196887 NL= 17.366725565581 EW= 225.438807744201 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1740 36 1 27 ---- TOTAL ENERGY FOR 1740 -TH ITER= -78.605166546835 edel = -0.944448D-07 : SOLVER = SUBMAT + RMM3 KI= 30.028719600455 HA= 300.733970405727 XC= -23.843293427091 LO= -628.330079643641 NL= 17.366708773515 EW= 225.438807744201 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1741 36 1 28 ---- TOTAL ENERGY FOR 1741 -TH ITER= -78.605166583979 edel = -0.371441D-07 : SOLVER = SUBMAT + RMM3 KI= 30.028704717334 HA= 300.733462931111 XC= -23.843285767312 LO= -628.329556108934 NL= 17.366699899620 EW= 225.438807744201 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1742 36 1 29 ---- TOTAL ENERGY FOR 1742 -TH ITER= -78.605166599659 edel = -0.156803D-07 : SOLVER = SUBMAT + RMM3 KI= 30.028726929484 HA= 300.734727451977 XC= -23.843294639146 LO= -628.330842895326 NL= 17.366708809151 EW= 225.438807744201 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1743 36 1 30 ---- TOTAL ENERGY FOR 1743 -TH ITER= -78.605166615334 edel = -0.156754D-07 : SOLVER = SUBMAT + RMM3 KI= 30.028706773429 HA= 300.732853617319 XC= -23.843286418699 LO= -628.328948679772 NL= 17.366700348187 EW= 225.438807744201 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1744 36 1 31 ---- TOTAL ENERGY FOR 1744 -TH ITER= -78.605166621416 edel = -0.608199D-08 : SOLVER = SUBMAT + RMM3 KI= 30.028708758924 HA= 300.732830638325 XC= -23.843287061917 LO= -628.328927102233 NL= 17.366700401284 EW= 225.438807744201 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1745 36 1 32 ---- TOTAL ENERGY FOR 1745 -TH ITER= -78.605166624396 edel = -0.297982D-08 : SOLVER = SUBMAT + RMM3 KI= 30.028705857691 HA= 300.732943026128 XC= -23.843285703908 LO= -628.329036272144 NL= 17.366698723636 EW= 225.438807744201 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1746 36 1 33 ---- TOTAL ENERGY FOR 1746 -TH ITER= -78.605166626556 edel = -0.215968D-08 : SOLVER = SUBMAT + RMM3 KI= 30.028704209311 HA= 300.732853792134 XC= -23.843285041595 LO= -628.328944348497 NL= 17.366697017891 EW= 225.438807744201 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1747 36 1 34 ---- TOTAL ENERGY FOR 1747 -TH ITER= -78.605166627524 edel = -0.967987D-09 : SOLVER = SUBMAT + RMM3 KI= 30.028699700467 HA= 300.732819879527 XC= -23.843283162554 LO= -628.328905099355 NL= 17.366694310190 EW= 225.438807744201 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.9680D-09 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 1747 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 4 10.460917 1.805090 9.100077 0.000002 0.000000 0.000978 0.000978 !forc 2 14 3.597990 5.415269 37.429012 -0.000002 0.000000 -0.000978 0.000978 !forc 3 12 5.655062 1.805090 35.927694 -0.000308 0.000000 -0.000927 0.000977 !forc 4 2 8.403846 5.415269 10.601395 0.000308 0.000000 0.000927 0.000977 !forc 5 1 4.287653 5.415269 12.024270 0.000379 0.000000 0.000719 0.000813 !forc 6 11 9.771255 1.805090 34.504819 -0.000379 0.000000 -0.000719 0.000813 !forc 7 13 10.253862 5.415269 37.236968 0.000010 0.000000 -0.000688 0.000688 !forc 8 3 3.805045 1.805090 9.292121 -0.000010 0.000000 0.000688 0.000688 !forc 9 5 0.061313 1.805090 6.843761 -0.000191 0.000000 0.000565 0.000596 !forc 10 15 -0.230175 5.415269 39.736659 0.000191 0.000000 -0.000565 0.000596 STRESS TENSOR KI 0.0041603909 -0.0000000000 0.0000117465 -0.0000000000 0.0041639998 -0.0000000000 0.0000117465 -0.0000000000 0.0042264618 STRESS TENSOR G1 -0.0004127120 0.0000000000 -0.0000044527 0.0000000000 -0.0004110335 -0.0000000000 -0.0000044527 -0.0000000000 -0.0004226623 STRESS TENSOR G2 0.0002924342 -0.0000000000 0.0000029483 -0.0000000000 0.0002923370 0.0000000000 0.0000029483 0.0000000000 0.0002984491 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014062666 0.0000000000 0.0000000000 0.0000000000 -0.0014062666 -0.0000000000 0.0000000000 -0.0000000000 -0.0014062666 STRESS TENSOR XC -0.0015265445 0.0000000000 -0.0000015044 0.0000000000 -0.0015249631 -0.0000000000 -0.0000015044 -0.0000000000 -0.0015304798 STRESS TENSOR LO -0.1269775198 0.0000000000 0.0015812573 0.0000000000 -0.1288412816 -0.0000000000 0.0015812573 -0.0000000000 0.1226400560 STRESS TENSOR HA 0.0613688690 -0.0000000000 -0.0006085834 -0.0000000000 0.0621496832 0.0000000000 -0.0006085834 0.0000000000 -0.0606711870 STRESS TENSOR NL 0.0050907409 -0.0000000000 -0.0000503582 -0.0000000000 0.0050923274 -0.0000000000 -0.0000503582 -0.0000000000 0.0050597866 STRESS TENSOR EW 0.0578862953 -0.0000000000 -0.0009294503 -0.0000000000 0.0589524336 0.0000000000 -0.0009294503 0.0000000000 -0.0697263121 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000022318 0.0000000000 0.0000031076 0.0000000000 -0.0000078007 0.0000000000 0.0000031076 0.0000000000 -0.0000016745 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000022318 0.0000000000 0.0000031076 0.0000000000 -0.0000078007 0.0000000000 0.0000031076 0.0000000000 -0.0000016745 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.28765291 5.41526866 12.02426998 0.3044258 0.7500000 0.2584755 !ion 2 8.40384587 5.41526866 10.60139503 0.5933740 0.7500000 0.2282473 !ion 3 3.80504523 1.80508955 9.29212065 0.2698090 0.2500000 0.1997829 !ion 4 10.46091723 1.80508955 9.10007698 0.7375748 0.2500000 0.1961755 !ion 5 0.06131271 1.80508955 6.84376145 0.0060532 0.2500000 0.1469302 !ion 6 6.97803469 1.80508955 6.15953874 0.4920276 0.2500000 0.1327767 !ion 7 0.00371680 5.41526866 4.20221611 0.0013320 0.7500000 0.0902157 !ion 8 7.12566141 5.41526866 3.59193389 0.5017495 0.7500000 0.0776655 !ion 9 3.36715126 5.41526866 1.27974412 0.2369897 0.7500000 0.0277350 !ion 10 10.86786428 5.41526866 1.25667094 0.7641790 0.7500000 0.0278207 !ion 11 9.77125457 1.80508955 34.50481860 0.6955742 0.2500000 0.7415245 !ion 12 5.65506162 1.80508955 35.92769356 0.4066260 0.2500000 0.7717527 !ion 13 10.25386225 5.41526866 37.23696793 0.7301910 0.7500000 0.8002171 !ion 14 3.59799025 5.41526866 37.42901160 0.2624252 0.7500000 0.8038245 !ion 15 -0.23017493 5.41526866 39.73665907 -0.0060532 0.7500000 0.8530698 !ion 16 7.08087279 5.41526866 40.36954985 0.5079724 0.7500000 0.8672233 !ion 17 -0.17257902 1.80508955 42.37820441 -0.0013320 0.2500000 0.9097843 !ion 18 6.93324607 1.80508955 42.93715469 0.4982505 0.2500000 0.9223345 !ion 19 10.69175622 1.80508955 45.24934447 0.7630103 0.2500000 0.9722650 !ion 20 3.19104321 1.80508955 45.27241764 0.2358210 0.2500000 0.9721793 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05416327 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.002399 0.012894 0.020038 0.067483 0.078950 0.095051 ik = 2 0.026256 0.038828 0.045478 0.094646 0.095853 0.125952 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 13 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.04100 8 2 3 11 betar_dot_Psi 0.03000 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02800 36 4 5 26 m_Force_term_drv_of_flmt 0.01500 1 5 6 16 evolve_WFs_in_subspace 0.01400 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00600 2 8 9 10 modified_gram_schmidt 0.00300 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 23 m_CD_hardpart 0.00100 1 11 12 28 m_Force_term_Elocal_and_Epc 0.00100 1 12 13 30 m_CD_wd_chgq 0.00100 1 13 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.304426 0.750000 0.258475 4.2877 5.4153 12.0243 1 1 1 !** 2 0.593374 0.750000 0.228247 8.4038 5.4153 10.6014 1 1 1 !** 3 0.269809 0.250000 0.199783 3.8050 1.8051 9.2921 1 1 1 !** 4 0.737575 0.250000 0.196176 10.4609 1.8051 9.1001 1 1 1 !** 5 0.006053 0.250000 0.146930 0.0613 1.8051 6.8438 1 1 1 !** 6 0.492028 0.250000 0.132777 6.9780 1.8051 6.1595 1 1 1 !** 7 0.001332 0.750000 0.090216 0.0037 5.4153 4.2022 1 1 1 !** 8 0.501749 0.750000 0.077665 7.1257 5.4153 3.5919 1 1 1 !** 9 0.236990 0.750000 0.027735 3.3672 5.4153 1.2797 1 1 1 !** 10 0.764179 0.750000 0.027821 10.8679 5.4153 1.2567 1 1 1 !** 11 0.695574 0.250000 0.741525 9.7713 1.8051 34.5048 1 1 1 !** 12 0.406626 0.250000 0.771753 5.6551 1.8051 35.9277 1 1 1 !** 13 0.730191 0.750000 0.800217 10.2539 5.4153 37.2370 1 1 1 !** 14 0.262425 0.750000 0.803824 3.5980 5.4153 37.4290 1 1 1 !** 15 -0.006053 0.750000 0.853070 -0.2302 5.4153 39.7367 1 1 1 !** 16 0.507972 0.750000 0.867223 7.0809 5.4153 40.3695 1 1 1 !** 17 -0.001332 0.250000 0.909784 -0.1726 1.8051 42.3782 1 1 1 !** 18 0.498251 0.250000 0.922335 6.9332 1.8051 42.9372 1 1 1 !** 19 0.763010 0.250000 0.972265 10.6918 1.8051 45.2493 1 1 1 !** 20 0.235821 0.250000 0.972179 3.1910 1.8051 45.2724 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2277697020 0.0000000000 -0.0513319381 b_vector -0.0000000000 7.2203582137 -0.0000000000 c_vector -0.1688622198 -0.0000000000 46.5804205209 -- stress tensor obtained from iteration_unit_cell 36 -- 0.0000022318 0.0000000000 0.0000031076 0.0000000000 -0.0000078007 0.0000000000 0.0000031076 0.0000000000 -0.0000016745 -- current cps and pos -- 4.2876529121 5.4152686603 12.0242699785 0.3044257636 0.7500000000 0.2584754841 8.4038458659 5.4152686603 10.6013950257 0.5933739711 0.7500000000 0.2282472752 3.8050452294 1.8050895534 9.2921206485 0.2698090488 0.2500000000 0.1997828780 10.4609172306 1.8050895534 9.1000769809 0.7375747629 0.2500000000 0.1961755180 0.0613127135 1.8050895534 6.8437614511 0.0060532101 0.2500000000 0.1469302359 6.9780346880 1.8050895534 6.1595387370 0.4920276197 0.2500000000 0.1327767203 0.0037168009 5.4152686603 4.2022161087 0.0013319601 0.7500000000 0.0902156836 7.1256614092 5.4152686603 3.5919338917 0.5017494885 0.7500000000 0.0776654574 3.3671512626 5.4152686603 1.2797441166 0.2369896851 0.7500000000 0.0277350278 10.8678642756 5.4152686603 1.2566709400 0.7641789515 0.7500000000 0.0278206532 9.7712545701 1.8050895534 34.5048186043 0.6955742364 0.2500000000 0.7415245159 5.6550616163 1.8050895534 35.9276935571 0.4066260289 0.2500000000 0.7717527248 10.2538622528 5.4152686603 37.2369679343 0.7301909512 0.7500000000 0.8002171220 3.5979902516 5.4152686603 37.4290116019 0.2624252371 0.7500000000 0.8038244820 -0.2301749333 5.4152686603 39.7366590697 -0.0060532101 0.7500000000 0.8530697641 7.0808727942 5.4152686603 40.3695498458 0.5079723803 0.7500000000 0.8672232797 -0.1725790207 1.8050895534 42.3782044121 -0.0013319601 0.2500000000 0.9097843164 6.9332460730 1.8050895534 42.9371546910 0.4982505115 0.2500000000 0.9223345426 10.6917562196 1.8050895534 45.2493444661 0.7630103149 0.2500000000 0.9722649722 3.1910432065 1.8050895534 45.2724176428 0.2358210485 0.2500000000 0.9721793468 -- max. stress : 0.0000078007 -- -- force acting on the unit cell -- a_vector 0.0000315944 -0.0000000000 0.0000443001 b_vector -0.0000000000 -0.0000563236 0.0000000000 c_vector 0.0001443763 0.0000000000 -0.0000785239 !** WARNING dx dot dg is negative for history 3 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0002571363 -0.0000000000 0.0000447675 b_vector -0.0000000000 0.0001561165 -0.0000000000 c_vector 0.0001167823 0.0000000000 -0.0067244827 max: 0.0067244827 -- new lattice -- a_vector 14.2280268383 0.0000000000 -0.0512871706 b_vector -0.0000000000 7.2205143302 -0.0000000000 c_vector -0.1687454375 -0.0000000000 46.5736960382 -- new cps and pos -- 4.2877613763 5.4153857476 12.0225454929 0.3044257636 0.7500000000 0.2584754841 8.4040250991 5.4153857476 10.5998867447 0.5933739711 0.7500000000 0.2282472752 3.8051379382 1.8051285825 9.2907892907 0.2698090488 0.2500000000 0.1997828780 10.4611297977 1.8051285825 9.0987908214 0.7375747629 0.2500000000 0.1961755180 0.0613314289 1.8051285825 6.8427736923 0.0060532101 0.2500000000 0.1469302359 6.9781767121 1.8051285825 6.1586679091 0.4920276197 0.2500000000 0.1327767203 0.0037276790 5.4153857476 4.2016095146 0.0013319601 0.7500000000 0.0902156836 7.1257994972 5.4153857476 3.5914340938 0.5017494885 0.7500000000 0.0776654574 3.3672154402 5.4153857476 1.2795682223 0.2369896851 0.7500000000 0.0277350278 10.8680640228 5.4153857476 1.2565180709 0.7641789515 0.7500000000 0.0278206532 9.7715200244 1.8051285825 34.4998633747 0.6955742364 0.2500000000 0.7415245159 5.6552563017 1.8051285825 35.9225221229 0.4066260289 0.2500000000 0.7717527248 10.2541434626 5.4153857476 37.2316195769 0.7301909512 0.7500000000 0.8002171220 3.5981516031 5.4153857476 37.4236180462 0.2624252371 0.7500000000 0.8038244820 -0.2300768664 5.4153857476 39.7309223459 -0.0060532101 0.7500000000 0.8530697641 7.0811046887 5.4153857476 40.3637409585 0.5079723803 0.7500000000 0.8672232797 -0.1724731165 1.8051285825 42.3720865236 -0.0013319601 0.2500000000 0.9097843164 6.9334819036 1.8051285825 42.9309747738 0.4982505115 0.2500000000 0.9223345426 10.6920659606 1.8051285825 45.2428406452 0.7630103149 0.2500000000 0.9722649722 3.1912173780 1.8051285825 45.2658907967 0.2358210485 0.2500000000 0.9721793468 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4416 -0.0000 0.0005 14.2280 -0.0000 -0.1687 0.0000 0.8702 0.0000 0.0000 7.2205 -0.0000 0.0016 0.0000 0.1349 -0.0513 -0.0000 46.5737 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.22812 a2= 7.22051 a3= 46.57400 a.u. a = 90.00000 b = 90.41412 g = 90.00000 deg. axis angle 18.76414 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4416 -0.0000 0.0005 14.2280 -0.0000 -0.1687 0.0000 0.8702 0.0000 0.0000 7.2205 -0.0000 0.0016 0.0000 0.1349 -0.0513 -0.0000 46.5737 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.287761376 5.415385748 12.022545493 0.000000000 2 8.404025099 5.415385748 10.599886745 0.000000000 3 3.805137938 1.805128583 9.290789291 0.000000000 4 10.461129798 1.805128583 9.098790821 0.000000000 5 0.061331429 1.805128583 6.842773692 0.000000000 6 6.978176712 1.805128583 6.158667909 0.000000000 7 0.003727679 5.415385748 4.201609515 0.000000000 8 7.125799497 5.415385748 3.591434094 0.000000000 9 3.367215440 5.415385748 1.279568222 0.000000000 10 10.868064023 5.415385748 1.256518071 0.000000000 11 9.771520024 1.805128583 34.499863375 0.000000000 12 5.655256302 1.805128583 35.922522123 0.000000000 13 10.254143463 5.415385748 37.231619577 0.000000000 14 3.598151603 5.415385748 37.423618046 0.000000000 15 -0.230076866 5.415385748 39.730922346 0.000000000 16 7.081104689 5.415385748 40.363740958 0.000000000 17 -0.172473117 1.805128583 42.372086524 0.000000000 18 6.933481904 1.805128583 42.930974774 0.000000000 19 10.692065961 1.805128583 45.242840645 0.000000000 20 3.191217378 1.805128583 45.265890797 0.000000000 === Symmetrized internal coordinates === 1 0.304425764 0.750000000 0.258475484 2 0.593373971 0.750000000 0.228247275 3 0.269809049 0.250000000 0.199782878 4 0.737574763 0.250000000 0.196175518 5 0.006053210 0.250000000 0.146930236 6 0.492027620 0.250000000 0.132776720 7 0.001331960 0.750000000 0.090215684 8 0.501749489 0.750000000 0.077665457 9 0.236989685 0.750000000 0.027735028 10 0.764178951 0.750000000 0.027820653 11 0.695574236 0.250000000 0.741524516 12 0.406626029 0.250000000 0.771752725 13 0.730190951 0.750000000 0.800217122 14 0.262425237 0.750000000 0.803824482 15 -0.006053210 0.750000000 0.853069764 16 0.507972380 0.750000000 0.867223280 17 -0.001331960 0.250000000 0.909784316 18 0.498250511 0.250000000 0.922334543 19 0.763010315 0.250000000 0.972264972 20 0.235821049 0.250000000 0.972179347 === Lattice parameters === a ,b ,c = 14.22811927 7.22051433 46.57400174 Bohr alpha,beta,gamma = 90.00000000 90.41412349 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 3.6103 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 -0.0000 -0.0000 1.0000 -0.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 3.6103 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 60 KNXP,KNYP,KNZP = 19 10 60 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 60 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5189 41343 41343 !pwBS kgp_reduced = 41343 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 41343 !kgp = 41343 !kgp_reduced = 41343 !|| ista_kngp, iend_kngp = 1, 2068, mp_kngp = 2068, kngp = 41343 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 633 n_rGpv = 19 10 60 mmdim = 38 20 120 !pwBS: g_list size = 38 20 120 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 53491008 53415616 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 53424896 53425024 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3263 0.0671 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1088 0.0671 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5194 5194 6459 !# JJT(=sum(iba)) = 10341 MEAN GRV = 3.99952813 !# pwbs kg_gamma = 0 ! iba( 1) = 5147, nbase( 5147, 1) = 6459 ! iba( 2) = 5194, nbase( 5194, 2) = 5867 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2068, mp_kgpm = 2068, kgpm = 41343 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5147 <> !|| ik = 2 iba( 2) = 5194 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.001995546884 !PP TOTAL ENERGY CORRECTION FROM PS = -0.1995546884D-02 alf = 2.166667 aamin = 13.000000 ! kg = 41343 newldg = 13757 Ewald sum = 0.225379561085D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 16 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.89200 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 15 m_ES_Vnonlocal_W 0.04100 8 3 4 11 betar_dot_Psi 0.03400 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03300 42 5 6 2 m_PP_vanderbilt_type 0.01700 2 6 7 26 m_Force_term_drv_of_flmt 0.01500 1 7 8 16 evolve_WFs_in_subspace 0.01400 2 8 9 12 energy_eigen_values 0.01200 4 9 10 4 m_PP_local_part 0.01100 1 10 11 10 modified_gram_schmidt 0.00700 4 11 12 22 m_CD_softpart 0.00700 1 12 13 25 m_CD_mix_pulay 0.00100 1 13 14 23 m_CD_hardpart 0.00100 1 14 15 28 m_Force_term_Elocal_and_Epc 0.00100 1 15 16 30 m_CD_wd_chgq 0.00100 1 16 <> ---- iteration(total, unitcell, ionic, elelctronic) = 1748 37 1 1 ---- TOTAL ENERGY FOR 1748 -TH ITER= -46.659823834192 edel = 0.319453D+02 : SOLVER = SUBMAT + PKOSUGI KI= 52.150815609603 HA= 223.217394852180 XC= -21.830568045448 LO= -542.794923504113 NL= 17.217896168726 EW= 225.379561084861 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1032, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 1748) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06200 23.85 6 1 2 17 decide_correction_vector 0.05600 21.54 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04100 15.77 54 3 4 20 prepare_Hloc_phi 0.04000 15.38 6 4 5 15 m_ES_Vnonlocal_W 0.03500 13.46 8 5 6 11 betar_dot_Psi 0.02500 9.62 10 6 7 8 m_XC_cal_potential 0.02400 9.23 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.77 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.62 6 9 10 22 m_CD_softpart 0.00800 3.08 1 10 Total cputime of ( 1748 )-th iteration 0.26000 / 376.077 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1749 37 1 2 ---- TOTAL ENERGY FOR 1749 -TH ITER= -75.961569896219 edel = -0.293017D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.766439159261 HA= 320.198057774875 XC= -24.232118638767 LO= -650.724230709420 NL= 20.650721432972 EW= 225.379561084861 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 113, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1750 37 1 3 ---- TOTAL ENERGY FOR 1750 -TH ITER= -77.735435259680 edel = -0.177387D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.649954927997 HA= 318.425323314254 XC= -24.366922628415 LO= -648.474139479642 NL= 19.650787521265 EW= 225.379561084861 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1751 37 1 4 ---- TOTAL ENERGY FOR 1751 -TH ITER= -78.178956125889 edel = -0.443521D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.200050668432 HA= 315.376988898216 XC= -24.266164747703 LO= -644.772112087905 NL= 18.902720058211 EW= 225.379561084861 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1752 37 1 5 ---- TOTAL ENERGY FOR 1752 -TH ITER= -78.426533467630 edel = -0.247577D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.304467683556 HA= 311.286754409254 XC= -23.949697395034 LO= -639.066175960128 NL= 17.618556709861 EW= 225.379561084861 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1753 37 1 6 ---- TOTAL ENERGY FOR 1753 -TH ITER= -78.457317236280 edel = -0.307838D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.308527615662 HA= 310.628375135072 XC= -23.949640633911 LO= -638.413233893267 NL= 17.589093455303 EW= 225.379561084861 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1754 37 1 7 ---- TOTAL ENERGY FOR 1754 -TH ITER= -78.515481748053 edel = -0.581645D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.309864247534 HA= 308.533393961715 XC= -23.950434458091 LO= -636.281920496587 NL= 17.494053912515 EW= 225.379561084861 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1755 37 1 8 ---- TOTAL ENERGY FOR 1755 -TH ITER= -78.533955490486 edel = -0.184737D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.257481600991 HA= 307.723693728746 XC= -23.931350026050 LO= -635.406729899815 NL= 17.443388020780 EW= 225.379561084861 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 99, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1756 37 1 9 ---- TOTAL ENERGY FOR 1756 -TH ITER= -78.579390317758 edel = -0.454348D-01 : SOLVER = SUBMAT + RMM3 KI= 30.163199216815 HA= 304.793882043367 XC= -23.896032187398 LO= -632.436244607358 NL= 17.416244131955 EW= 225.379561084861 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1062, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 1756) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03500 22.01 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03000 18.87 36 2 3 11 betar_dot_Psi 0.02300 14.47 10 3 4 8 m_XC_cal_potential 0.02300 14.47 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.81 2 5 6 10 modified_gram_schmidt 0.01200 7.55 2 6 7 22 m_CD_softpart 0.00700 4.40 1 7 8 12 energy_eigen_values 0.00500 3.14 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 1756 )-th iteration 0.15900 / 378.066 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1757 37 1 10 ---- TOTAL ENERGY FOR 1757 -TH ITER= -78.592454296398 edel = -0.130640D-01 : SOLVER = SUBMAT + RMM3 KI= 30.111290852961 HA= 303.188576336077 XC= -23.877180985758 LO= -630.790464476305 NL= 17.395762891765 EW= 225.379561084861 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 324, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1758 37 1 11 ---- TOTAL ENERGY FOR 1758 -TH ITER= -78.592907842598 edel = -0.453546D-03 : SOLVER = SUBMAT + RMM3 KI= 30.121909813087 HA= 303.553349998755 XC= -23.880291386796 LO= -631.172853856392 NL= 17.405416503888 EW= 225.379561084861 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2552, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1759 37 1 12 ---- TOTAL ENERGY FOR 1759 -TH ITER= -78.595529474008 edel = -0.262163D-02 : SOLVER = SUBMAT + RMM3 KI= 30.120537821803 HA= 302.965580925912 XC= -23.878867501734 LO= -630.589843815397 NL= 17.407502010548 EW= 225.379561084861 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3940, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1760 37 1 13 ---- TOTAL ENERGY FOR 1760 -TH ITER= -78.602714576279 edel = -0.718510D-02 : SOLVER = SUBMAT + RMM3 KI= 30.085194457182 HA= 301.720720700643 XC= -23.865045274621 LO= -629.318313437140 NL= 17.395167892796 EW= 225.379561084861 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4679, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1761 37 1 14 ---- TOTAL ENERGY FOR 1761 -TH ITER= -78.604448243419 edel = -0.173367D-02 : SOLVER = SUBMAT + RMM3 KI= 30.061464705451 HA= 300.996649318431 XC= -23.855056656626 LO= -628.570098260289 NL= 17.383031564753 EW= 225.379561084861 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3572, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1762 37 1 15 ---- TOTAL ENERGY FOR 1762 -TH ITER= -78.604810784282 edel = -0.362541D-03 : SOLVER = SUBMAT + RMM3 KI= 30.033077236171 HA= 300.710499708096 XC= -23.844477761492 LO= -628.246843470337 NL= 17.363372418419 EW= 225.379561084861 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3134, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1763 37 1 16 ---- TOTAL ENERGY FOR 1763 -TH ITER= -78.604881483459 edel = -0.706992D-04 : SOLVER = SUBMAT + RMM3 KI= 30.028917068432 HA= 300.712338071210 XC= -23.843414255157 LO= -628.246028499585 NL= 17.363745046780 EW= 225.379561084861 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1764 37 1 17 ---- TOTAL ENERGY FOR 1764 -TH ITER= -78.605008126930 edel = -0.126643D-03 : SOLVER = SUBMAT + RMM3 KI= 30.036208333236 HA= 300.927749810823 XC= -23.846572746312 LO= -628.471226581395 NL= 17.369271971857 EW= 225.379561084861 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1765 37 1 18 ---- TOTAL ENERGY FOR 1765 -TH ITER= -78.605001940437 edel = 0.618649D-05 : SOLVER = SUBMAT + RMM3 KI= 30.035664219993 HA= 300.940299866699 XC= -23.846303137009 LO= -628.483119011758 NL= 17.368895036778 EW= 225.379561084861 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1766 37 1 19 ---- TOTAL ENERGY FOR 1766 -TH ITER= -78.605123518757 edel = -0.121578D-03 : SOLVER = SUBMAT + RMM3 KI= 30.031671653120 HA= 300.759756718926 XC= -23.844516631697 LO= -628.299606921951 NL= 17.368010577984 EW= 225.379561084861 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1767 37 1 20 ---- TOTAL ENERGY FOR 1767 -TH ITER= -78.605137284941 edel = -0.137662D-04 : SOLVER = SUBMAT + RMM3 KI= 30.029771695155 HA= 300.670597821168 XC= -23.843782822733 LO= -628.208142860176 NL= 17.366857796783 EW= 225.379561084861 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1768 37 1 21 ---- TOTAL ENERGY FOR 1768 -TH ITER= -78.605137464152 edel = -0.179210D-06 : SOLVER = SUBMAT + RMM3 KI= 30.029254888760 HA= 300.647218385847 XC= -23.843561743979 LO= -628.184347662737 NL= 17.366737583096 EW= 225.379561084861 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1769 37 1 22 ---- TOTAL ENERGY FOR 1769 -TH ITER= -78.605138348918 edel = -0.884766D-06 : SOLVER = SUBMAT + RMM3 KI= 30.029230989067 HA= 300.643387895201 XC= -23.843537227349 LO= -628.180564017547 NL= 17.366782926849 EW= 225.379561084861 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1770 37 1 23 ---- TOTAL ENERGY FOR 1770 -TH ITER= -78.605140042173 edel = -0.169326D-05 : SOLVER = SUBMAT + RMM3 KI= 30.029575680552 HA= 300.656943447964 XC= -23.843675442214 LO= -628.194541587129 NL= 17.366996773794 EW= 225.379561084861 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1771 37 1 24 ---- TOTAL ENERGY FOR 1771 -TH ITER= -78.605140819933 edel = -0.777760D-06 : SOLVER = SUBMAT + RMM3 KI= 30.029781941760 HA= 300.668291416451 XC= -23.843752029284 LO= -628.206123704605 NL= 17.367100470884 EW= 225.379561084861 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1772 37 1 25 ---- TOTAL ENERGY FOR 1772 -TH ITER= -78.605141011806 edel = -0.191873D-06 : SOLVER = SUBMAT + RMM3 KI= 30.029931453913 HA= 300.676484111158 XC= -23.843808018725 LO= -628.214478882526 NL= 17.367169239514 EW= 225.379561084861 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1773 37 1 26 ---- TOTAL ENERGY FOR 1773 -TH ITER= -78.605141062910 edel = -0.511041D-07 : SOLVER = SUBMAT + RMM3 KI= 30.029905424841 HA= 300.678362593560 XC= -23.843795726640 LO= -628.216311170896 NL= 17.367136731364 EW= 225.379561084861 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1774 37 1 27 ---- TOTAL ENERGY FOR 1774 -TH ITER= -78.605141115361 edel = -0.524511D-07 : SOLVER = SUBMAT + RMM3 KI= 30.029827275638 HA= 300.675253173252 XC= -23.843763993582 LO= -628.213127252754 NL= 17.367108597224 EW= 225.379561084861 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1775 37 1 28 ---- TOTAL ENERGY FOR 1775 -TH ITER= -78.605141133208 edel = -0.178465D-07 : SOLVER = SUBMAT + RMM3 KI= 30.029815889269 HA= 300.674768209653 XC= -23.843759160968 LO= -628.212629770244 NL= 17.367102614222 EW= 225.379561084861 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1776 37 1 29 ---- TOTAL ENERGY FOR 1776 -TH ITER= -78.605141143901 edel = -0.106930D-07 : SOLVER = SUBMAT + RMM3 KI= 30.029810685468 HA= 300.674614567653 XC= -23.843756592915 LO= -628.212474435558 NL= 17.367103546591 EW= 225.379561084861 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1777 37 1 30 ---- TOTAL ENERGY FOR 1777 -TH ITER= -78.605141149854 edel = -0.595330D-08 : SOLVER = SUBMAT + RMM3 KI= 30.029813367280 HA= 300.674725528178 XC= -23.843757508154 LO= -628.212587300442 NL= 17.367103678424 EW= 225.379561084861 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 1777) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03400 20.36 8 1 2 8 m_XC_cal_potential 0.02900 17.37 2 2 3 13 m_ES_WF_in_Rspace(1) 0.02500 14.97 36 3 4 11 betar_dot_Psi 0.02400 14.37 10 4 5 16 evolve_WFs_in_subspace 0.01500 8.98 2 5 6 10 modified_gram_schmidt 0.01300 7.78 2 6 7 22 m_CD_softpart 0.00700 4.19 1 7 8 12 energy_eigen_values 0.00500 2.99 2 8 9 25 m_CD_mix_pulay 0.00200 1.20 1 9 10 23 m_CD_hardpart 0.00100 0.60 1 10 Total cputime of ( 1777 )-th iteration 0.16700 / 381.440 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1778 37 1 31 ---- TOTAL ENERGY FOR 1778 -TH ITER= -78.605141153010 edel = -0.315617D-08 : SOLVER = SUBMAT + RMM3 KI= 30.029811633028 HA= 300.674720632002 XC= -23.843756565273 LO= -628.212580261442 NL= 17.367102323814 EW= 225.379561084861 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1779 37 1 32 ---- TOTAL ENERGY FOR 1779 -TH ITER= -78.605141154801 edel = -0.179051D-08 : SOLVER = SUBMAT + RMM3 KI= 30.029812697389 HA= 300.674631514028 XC= -23.843756887994 LO= -628.212493208107 NL= 17.367103645023 EW= 225.379561084861 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1791D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 1779 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 4 10.461130 1.805129 9.098791 0.000007 0.000000 0.001004 0.001004 !forc 2 14 3.598152 5.415386 37.423618 -0.000007 0.000000 -0.001004 0.001004 !forc 3 12 5.655256 1.805129 35.922522 -0.000308 0.000000 -0.000944 0.000993 !forc 4 2 8.404025 5.415386 10.599887 0.000308 0.000000 0.000944 0.000993 !forc 5 1 4.287761 5.415386 12.022545 0.000386 0.000000 0.000741 0.000836 !forc 6 11 9.771520 1.805129 34.499863 -0.000386 0.000000 -0.000741 0.000836 !forc 7 13 10.254143 5.415386 37.231620 0.000023 0.000000 -0.000700 0.000701 !forc 8 3 3.805138 1.805129 9.290789 -0.000023 0.000000 0.000700 0.000701 !forc 9 5 0.061331 1.805129 6.842774 -0.000192 0.000000 0.000576 0.000607 !forc 10 15 -0.230077 5.415386 39.730922 0.000192 0.000000 -0.000576 0.000607 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 41343 newldg = 13757 Ewald sum = 0.225174707650D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 1779) >> no id subroutine name time(sec) r(%) count no(2) 1 8 m_XC_cal_potential 0.03500 16.91 3 1 2 13 m_ES_WF_in_Rspace(1) 0.03400 16.43 42 2 3 15 m_ES_Vnonlocal_W 0.03300 15.94 8 3 4 11 betar_dot_Psi 0.03000 14.49 12 4 5 26 m_Force_term_drv_of_flmt 0.01600 7.73 1 5 6 16 evolve_WFs_in_subspace 0.01500 7.25 2 6 7 10 modified_gram_schmidt 0.01500 7.25 4 7 8 12 energy_eigen_values 0.01000 4.83 4 8 9 22 m_CD_softpart 0.00700 3.38 1 9 10 25 m_CD_mix_pulay 0.00100 0.48 1 10 Total cputime of ( 1779 )-th iteration 0.20700 / 381.810 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1780 37 2 1 ---- TOTAL ENERGY FOR 1780 -TH ITER= -78.605167752053 edel = -0.265973D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.027012534208 HA= 300.468509118490 XC= -23.842567882692 LO= -627.799010019849 NL= 17.366180848024 EW= 225.174707649768 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 1780) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06200 23.85 6 1 2 17 decide_correction_vector 0.05500 21.15 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04500 17.31 54 3 4 20 prepare_Hloc_phi 0.04000 15.38 6 4 5 15 m_ES_Vnonlocal_W 0.03700 14.23 8 5 6 11 betar_dot_Psi 0.02400 9.23 10 6 7 8 m_XC_cal_potential 0.02400 9.23 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.77 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.62 6 9 10 22 m_CD_softpart 0.00700 2.69 1 10 Total cputime of ( 1780 )-th iteration 0.26000 / 382.070 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1781 37 2 2 ---- TOTAL ENERGY FOR 1781 -TH ITER= -78.605167793845 edel = -0.417928D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.026893034568 HA= 300.459989245325 XC= -23.842529750576 LO= -627.790499693938 NL= 17.366271721007 EW= 225.174707649768 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1782 37 2 3 ---- TOTAL ENERGY FOR 1782 -TH ITER= -78.605167946887 edel = -0.153042D-06 : SOLVER = SUBMAT + RMM3 KI= 30.026942897193 HA= 300.462965014262 XC= -23.842554082102 LO= -627.793536031618 NL= 17.366306605611 EW= 225.174707649768 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 8 Subroutines ( 1782) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03400 21.38 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02900 18.24 36 2 3 11 betar_dot_Psi 0.02300 14.47 10 3 4 8 m_XC_cal_potential 0.02300 14.47 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.43 2 5 6 10 modified_gram_schmidt 0.01300 8.18 2 6 7 22 m_CD_softpart 0.00700 4.40 1 7 8 12 energy_eigen_values 0.00500 3.14 2 8 Total cputime of ( 1782 )-th iteration 0.15900 / 382.490 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1783 37 2 4 ---- TOTAL ENERGY FOR 1783 -TH ITER= -78.605168047756 edel = -0.100869D-06 : SOLVER = SUBMAT + RMM3 KI= 30.026971787139 HA= 300.465912776099 XC= -23.842564488130 LO= -627.796515212645 NL= 17.366319440014 EW= 225.174707649768 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1784 37 2 5 ---- TOTAL ENERGY FOR 1784 -TH ITER= -78.605168115616 edel = -0.678595D-07 : SOLVER = SUBMAT + RMM3 KI= 30.027038797775 HA= 300.471855229818 XC= -23.842591141176 LO= -627.802537322323 NL= 17.366358670522 EW= 225.174707649768 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1785 37 2 6 ---- TOTAL ENERGY FOR 1785 -TH ITER= -78.605168118649 edel = -0.303321D-08 : SOLVER = SUBMAT + RMM3 KI= 30.027032487651 HA= 300.471866530889 XC= -23.842587271243 LO= -627.802546513130 NL= 17.366358997416 EW= 225.174707649768 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1786 37 2 7 ---- TOTAL ENERGY FOR 1786 -TH ITER= -78.605168119014 edel = -0.365233D-09 : SOLVER = SUBMAT + RMM3 KI= 30.027033151272 HA= 300.472011410205 XC= -23.842587136192 LO= -627.802697056598 NL= 17.366363862531 EW= 225.174707649768 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.3652D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.952259188734D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 1786 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 2 8.405104 5.415386 10.603189 0.000274 0.000000 0.000912 0.000952 !forc 2 12 5.654177 1.805129 35.919220 -0.000274 0.000000 -0.000912 0.000952 !forc 3 4 10.461153 1.805129 9.102306 0.000019 0.000000 0.000873 0.000873 !forc 4 14 3.598129 5.415386 37.420103 -0.000019 0.000000 -0.000873 0.000873 !forc 5 1 4.289114 5.415386 12.025139 0.000317 0.000000 0.000720 0.000787 !forc 6 11 9.770168 1.805129 34.497270 -0.000317 0.000000 -0.000720 0.000787 !forc 7 13 10.254225 5.415386 37.229168 -0.000012 0.000000 -0.000647 0.000647 !forc 8 3 3.805056 1.805129 9.293241 0.000012 0.000000 0.000647 0.000647 !forc 9 5 0.060660 1.805129 6.844791 -0.000145 0.000000 0.000592 0.000609 !forc 10 15 -0.229406 5.415386 39.728905 0.000145 0.000000 -0.000592 0.000609 STRESS TENSOR KI 0.0041608058 -0.0000000000 0.0000116712 -0.0000000000 0.0041641812 0.0000000000 0.0000116712 0.0000000000 0.0042264825 STRESS TENSOR G1 -0.0004127923 0.0000000000 -0.0000044536 0.0000000000 -0.0004111023 0.0000000000 -0.0000044536 0.0000000000 -0.0004227271 STRESS TENSOR G2 0.0002924891 -0.0000000000 0.0000029496 -0.0000000000 0.0002923831 -0.0000000000 0.0000029496 -0.0000000000 0.0002984931 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014063594 0.0000000000 0.0000000000 0.0000000000 -0.0014063594 0.0000000000 0.0000000000 0.0000000000 -0.0014063594 STRESS TENSOR XC -0.0015266626 0.0000000000 -0.0000015040 0.0000000000 -0.0015250785 0.0000000000 -0.0000015040 0.0000000000 -0.0015305933 STRESS TENSOR LO -0.1268796822 0.0000000000 0.0015801961 0.0000000000 -0.1287450967 0.0000000000 0.0015801961 0.0000000000 0.1225420566 STRESS TENSOR HA 0.0613207508 -0.0000000000 -0.0006078405 -0.0000000000 0.0621016414 -0.0000000000 -0.0006078405 -0.0000000000 -0.0606228154 STRESS TENSOR NL 0.0050910213 -0.0000000000 -0.0000504674 -0.0000000000 0.0050928835 0.0000000000 -0.0000504674 0.0000000000 0.0050600477 STRESS TENSOR EW 0.0578358249 -0.0000000000 -0.0009291519 -0.0000000000 0.0589036667 -0.0000000000 -0.0009291519 -0.0000000000 -0.0696773414 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000020580 0.0000000000 0.0000029035 0.0000000000 -0.0000078024 -0.0000000000 0.0000029035 -0.0000000000 -0.0000021633 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000020580 0.0000000000 0.0000029035 0.0000000000 -0.0000078024 -0.0000000000 0.0000029035 -0.0000000000 -0.0000021633 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.28911353 5.41538575 12.02513911 0.3045215 0.7500000 0.2585313 !ion 2 8.40510414 5.41538575 10.60318924 0.5934507 0.7500000 0.2283183 !ion 3 3.80505613 1.80512858 9.29324071 0.2698039 0.2500000 0.1998355 !ion 4 10.46115280 1.80512858 9.10230618 0.7375773 0.2500000 0.1962510 !ion 5 0.06066025 1.80512858 6.84479094 0.0060066 0.2500000 0.1469735 !ion 6 6.97818496 1.80512858 6.16002828 0.4920285 0.2500000 0.1328059 !ion 7 0.00373541 5.41538575 4.20306305 0.0013329 0.7500000 0.0902469 !ion 8 7.12596730 5.41538575 3.59246837 0.5017615 0.7500000 0.0776877 !ion 9 3.36716949 5.41538575 1.27980390 0.2369865 0.7500000 0.0277401 !ion 10 10.86793546 5.41538575 1.25663073 0.7641699 0.7500000 0.0278231 !ion 11 9.77016787 1.80512858 34.49726976 0.6954785 0.2500000 0.7414687 !ion 12 5.65417726 1.80512858 35.91921963 0.4065493 0.2500000 0.7716817 !ion 13 10.25422527 5.41538575 37.22916816 0.7301961 0.7500000 0.8001645 !ion 14 3.59812860 5.41538575 37.42010269 0.2624227 0.7500000 0.8037490 !ion 15 -0.22940569 5.41538575 39.72890510 -0.0060066 0.7500000 0.8530265 !ion 16 7.08109644 5.41538575 40.36238059 0.5079715 0.7500000 0.8671941 !ion 17 -0.17248085 1.80512858 42.37063299 -0.0013329 0.2500000 0.9097531 !ion 18 6.93331410 1.80512858 42.92994050 0.4982385 0.2500000 0.9223123 !ion 19 10.69211191 1.80512858 45.24260497 0.7630135 0.2500000 0.9722599 !ion 20 3.19134594 1.80512858 45.26577813 0.2358301 0.2500000 0.9721769 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05035882 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.002436 0.012946 0.020077 0.067502 0.078951 0.095074 ik = 2 0.026278 0.038868 0.045512 0.094659 0.095873 0.125787 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.03400 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02500 36 3 4 11 betar_dot_Psi 0.02400 10 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01400 2 6 7 10 modified_gram_schmidt 0.01300 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00500 2 9 10 23 m_CD_hardpart 0.00100 1 10 11 28 m_Force_term_Elocal_and_Epc 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.304521 0.750000 0.258531 4.2891 5.4154 12.0251 1 1 1 !** 2 0.593451 0.750000 0.228318 8.4051 5.4154 10.6032 1 1 1 !** 3 0.269804 0.250000 0.199836 3.8051 1.8051 9.2932 1 1 1 !** 4 0.737577 0.250000 0.196251 10.4612 1.8051 9.1023 1 1 1 !** 5 0.006007 0.250000 0.146973 0.0607 1.8051 6.8448 1 1 1 !** 6 0.492029 0.250000 0.132806 6.9782 1.8051 6.1600 1 1 1 !** 7 0.001333 0.750000 0.090247 0.0037 5.4154 4.2031 1 1 1 !** 8 0.501762 0.750000 0.077688 7.1260 5.4154 3.5925 1 1 1 !** 9 0.236987 0.750000 0.027740 3.3672 5.4154 1.2798 1 1 1 !** 10 0.764170 0.750000 0.027823 10.8679 5.4154 1.2566 1 1 1 !** 11 0.695479 0.250000 0.741469 9.7702 1.8051 34.4973 1 1 1 !** 12 0.406549 0.250000 0.771682 5.6542 1.8051 35.9192 1 1 1 !** 13 0.730196 0.750000 0.800164 10.2542 5.4154 37.2292 1 1 1 !** 14 0.262423 0.750000 0.803749 3.5981 5.4154 37.4201 1 1 1 !** 15 -0.006007 0.750000 0.853027 -0.2294 5.4154 39.7289 1 1 1 !** 16 0.507971 0.750000 0.867194 7.0811 5.4154 40.3624 1 1 1 !** 17 -0.001333 0.250000 0.909753 -0.1725 1.8051 42.3706 1 1 1 !** 18 0.498238 0.250000 0.922312 6.9333 1.8051 42.9299 1 1 1 !** 19 0.763013 0.250000 0.972260 10.6921 1.8051 45.2426 1 1 1 !** 20 0.235830 0.250000 0.972177 3.1913 1.8051 45.2658 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2280268383 0.0000000000 -0.0512871706 b_vector -0.0000000000 7.2205143302 -0.0000000000 c_vector -0.1687454375 -0.0000000000 46.5736960382 -- stress tensor obtained from iteration_unit_cell 37 -- 0.0000020580 0.0000000000 0.0000029035 0.0000000000 -0.0000078024 -0.0000000000 0.0000029035 -0.0000000000 -0.0000021633 -- current cps and pos -- 4.2891135282 5.4153857476 12.0251391069 0.3045214597 0.7500000000 0.2585312779 8.4051041445 5.4153857476 10.6031892402 0.5934506525 0.7500000000 0.2283182687 3.8050561320 1.8051285825 9.2932407109 0.2698039233 0.2500000000 0.1998355076 10.4611528013 1.8051285825 9.1023061822 0.7375772749 0.2500000000 0.1962510003 0.0606602529 1.8051285825 6.8447909395 0.0060065504 0.2500000000 0.1469734975 6.9781849620 1.8051285825 6.1600282800 0.4920285459 0.2500000000 0.1328059303 0.0037354084 5.4153857476 4.2030630460 0.0013328735 0.7500000000 0.0902468939 7.1259672973 5.4153857476 3.5924683704 0.5017615457 0.7500000000 0.0776876780 3.3671694893 5.4153857476 1.2798039006 0.2369865154 0.7500000000 0.0277400846 10.8679354633 5.4153857476 1.2566307341 0.7641699444 0.7500000000 0.0278230623 9.7701678725 1.8051285825 34.4972697607 0.6954785403 0.2500000000 0.7414687221 5.6541772562 1.8051285825 35.9192196274 0.4065493475 0.2500000000 0.7716817313 10.2542252688 5.4153857476 37.2291681566 0.7301960767 0.7500000000 0.8001644924 3.5981285994 5.4153857476 37.4201026854 0.2624227251 0.7500000000 0.8037489997 -0.2294056904 5.4153857476 39.7289050987 -0.0060065504 0.7500000000 0.8530265025 7.0810964388 5.4153857476 40.3623805876 0.5079714541 0.7500000000 0.8671940697 -0.1724808460 1.8051285825 42.3706329922 -0.0013328735 0.2500000000 0.9097531061 6.9333141035 1.8051285825 42.9299404972 0.4982384543 0.2500000000 0.9223123220 10.6921119115 1.8051285825 45.2426049670 0.7630134846 0.2500000000 0.9722599154 3.1913459374 1.8051285825 45.2657781335 0.2358300556 0.2500000000 0.9721769377 -- max. stress : 0.0000078024 -- -- force acting on the unit cell -- a_vector 0.0000291321 -0.0000000000 0.0000414224 b_vector -0.0000000000 -0.0000563370 0.0000000000 c_vector 0.0001348806 0.0000000000 -0.0001012425 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0003003616 -0.0000000000 -0.0000141398 b_vector -0.0000000000 0.0003054309 -0.0000000000 c_vector -0.0000859549 0.0000000000 -0.0090270906 max: 0.0090270906 -- new lattice -- a_vector 14.2283271999 0.0000000000 -0.0513013104 b_vector -0.0000000000 7.2208197610 -0.0000000000 c_vector -0.1688313925 -0.0000000000 46.5646689476 -- new cps and pos -- 4.2891827727 5.4156148208 12.0228010158 0.3045214597 0.7500000000 0.2585312779 8.4052627692 5.4156148208 10.6011197993 0.5934506525 0.7500000000 0.2283182687 3.8051199939 1.8052049403 9.2914329627 0.2698039233 0.2500000000 0.1998355076 10.4613574725 1.8052049403 9.1005241775 0.7375772749 0.2500000000 0.1962510003 0.0606494239 1.8052049403 6.8434641115 0.0060065504 0.2500000000 0.1469734975 6.9783213331 1.8052049403 6.1588224717 0.4920285459 0.2500000000 0.1328059303 0.0037280516 5.4156148208 4.2022483602 0.0013328735 0.7500000000 0.0902468939 7.1261113295 5.4156148208 3.5917599819 0.5017615457 0.7500000000 0.0776876780 3.3672382865 5.4156148208 1.2795501374 0.2369865154 0.7500000000 0.0277400846 10.8681625991 5.4156148208 1.2563687676 0.7641699444 0.7500000000 0.0278230623 9.7703130347 1.8052049403 34.4905666214 0.6954785403 0.2500000000 0.7414687221 5.6542330382 1.8052049403 35.9122478380 0.4065493475 0.2500000000 0.7716817313 10.2543758135 5.4156148208 37.2219346745 0.7301960767 0.7500000000 0.8001644924 3.5981383350 5.4156148208 37.4128434597 0.2624227251 0.7500000000 0.8037489997 -0.2294808164 5.4156148208 39.7212048361 -0.0060065504 0.7500000000 0.8530265025 7.0811744743 5.4156148208 40.3545451655 0.5079714541 0.7500000000 0.8671940697 -0.1725594441 1.8052049403 42.3624205874 -0.0013328735 0.2500000000 0.9097531061 6.9333844779 1.8052049403 42.9216076553 0.4982384543 0.2500000000 0.9223123220 10.6922575209 1.8052049403 45.2338174998 0.7630134846 0.2500000000 0.9722599154 3.1913332083 1.8052049403 45.2569988696 0.2358300556 0.2500000000 0.9721769377 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4416 -0.0000 0.0005 14.2283 -0.0000 -0.1688 0.0000 0.8701 0.0000 0.0000 7.2208 -0.0000 0.0016 0.0000 0.1349 -0.0513 -0.0000 46.5647 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.22842 a2= 7.22082 a3= 46.56498 a.u. a = 90.00000 b = 90.41432 g = 90.00000 deg. axis angle 18.76790 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4416 -0.0000 0.0005 14.2283 -0.0000 -0.1688 0.0000 0.8701 0.0000 0.0000 7.2208 -0.0000 0.0016 0.0000 0.1349 -0.0513 -0.0000 46.5647 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.289182773 5.415614821 12.022801016 0.000000000 2 8.405262769 5.415614821 10.601119799 0.000000000 3 3.805119994 1.805204940 9.291432963 0.000000000 4 10.461357472 1.805204940 9.100524177 0.000000000 5 0.060649424 1.805204940 6.843464112 0.000000000 6 6.978321333 1.805204940 6.158822472 0.000000000 7 0.003728052 5.415614821 4.202248360 0.000000000 8 7.126111330 5.415614821 3.591759982 0.000000000 9 3.367238287 5.415614821 1.279550137 0.000000000 10 10.868162599 5.415614821 1.256368768 0.000000000 11 9.770313035 1.805204940 34.490566621 0.000000000 12 5.654233038 1.805204940 35.912247838 0.000000000 13 10.254375814 5.415614821 37.221934674 0.000000000 14 3.598138335 5.415614821 37.412843460 0.000000000 15 -0.229480816 5.415614821 39.721204836 0.000000000 16 7.081174474 5.415614821 40.354545166 0.000000000 17 -0.172559444 1.805204940 42.362420587 0.000000000 18 6.933384478 1.805204940 42.921607655 0.000000000 19 10.692257521 1.805204940 45.233817500 0.000000000 20 3.191333208 1.805204940 45.256998870 0.000000000 === Symmetrized internal coordinates === 1 0.304521460 0.750000000 0.258531278 2 0.593450652 0.750000000 0.228318269 3 0.269803923 0.250000000 0.199835508 4 0.737577275 0.250000000 0.196251000 5 0.006006550 0.250000000 0.146973498 6 0.492028546 0.250000000 0.132805930 7 0.001332874 0.750000000 0.090246894 8 0.501761546 0.750000000 0.077687678 9 0.236986515 0.750000000 0.027740085 10 0.764169944 0.750000000 0.027823062 11 0.695478540 0.250000000 0.741468722 12 0.406549348 0.250000000 0.771681731 13 0.730196077 0.750000000 0.800164492 14 0.262422725 0.750000000 0.803749000 15 -0.006006550 0.750000000 0.853026502 16 0.507971454 0.750000000 0.867194070 17 -0.001332874 0.250000000 0.909753106 18 0.498238454 0.250000000 0.922312322 19 0.763013485 0.250000000 0.972259915 20 0.235830056 0.250000000 0.972176938 === Lattice parameters === a ,b ,c = 14.22841968 7.22081976 46.56497502 Bohr alpha,beta,gamma = 90.00000000 90.41432207 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 3.6104 0.0000 1.0000 0.0000 0.5000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 3.6104 -0.0000 -1.0000 -0.0000 0.5000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 60 KNXP,KNYP,KNZP = 19 10 60 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 60 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5189 41339 41339 !pwBS kgp_reduced = 41339 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 41339 !kgp = 41339 !kgp_reduced = 41339 !|| ista_kngp, iend_kngp = 1, 2067, mp_kngp = 2067, kngp = 41339 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 633 n_rGpv = 19 10 60 mmdim = 38 20 120 !pwBS: g_list size = 38 20 120 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 51921152 59857152 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 83204544 83204736 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3263 0.0671 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1088 0.0671 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5194 5194 6459 !# JJT(=sum(iba)) = 10341 MEAN GRV = 3.99958340 !# pwbs kg_gamma = 0 ! iba( 1) = 5147, nbase( 5147, 1) = 6459 ! iba( 2) = 5194, nbase( 5194, 2) = 5867 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2067, mp_kgpm = 2067, kgpm = 41339 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5147 <> !|| ik = 2 iba( 2) = 5194 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.001995807211 !PP TOTAL ENERGY CORRECTION FROM PS = -0.1995807211D-02 alf = 2.166667 aamin = 13.000000 ! kg = 41339 newldg = 13755 Ewald sum = 0.225092315405D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.88500 1 1 2 8 m_XC_cal_potential 0.08700 4 2 3 15 m_ES_Vnonlocal_W 0.03400 8 3 4 13 m_ES_WF_in_Rspace(1) 0.03000 42 4 5 11 betar_dot_Psi 0.03000 12 5 6 2 m_PP_vanderbilt_type 0.01700 2 6 7 10 modified_gram_schmidt 0.01600 4 7 8 26 m_Force_term_drv_of_flmt 0.01600 1 8 9 16 evolve_WFs_in_subspace 0.01400 2 9 10 4 m_PP_local_part 0.01100 1 10 11 12 energy_eigen_values 0.01100 4 11 12 22 m_CD_softpart 0.00700 1 12 13 23 m_CD_hardpart 0.00100 1 13 14 28 m_Force_term_Elocal_and_Epc 0.00100 1 14 15 30 m_CD_wd_chgq 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 1787 38 1 1 ---- TOTAL ENERGY FOR 1787 -TH ITER= -46.528307558512 edel = 0.320769D+02 : SOLVER = SUBMAT + PKOSUGI KI= 52.119786178115 HA= 222.299835904115 XC= -21.814297939115 LO= -541.422830497071 NL= 17.196883390479 EW= 225.092315404964 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1009, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 1787) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.31 6 1 2 17 decide_correction_vector 0.05400 20.77 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 16.54 54 3 4 15 m_ES_Vnonlocal_W 0.04200 16.15 8 4 5 20 prepare_Hloc_phi 0.04000 15.38 6 5 6 11 betar_dot_Psi 0.03000 11.54 10 6 7 8 m_XC_cal_potential 0.02300 8.85 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.00 2 8 9 22 m_CD_softpart 0.00800 3.08 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.69 6 10 Total cputime of ( 1787 )-th iteration 0.26000 / 384.470 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1788 38 1 2 ---- TOTAL ENERGY FOR 1788 -TH ITER= -75.936893016725 edel = -0.294086D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.772164817708 HA= 320.034007944160 XC= -24.231159177173 LO= -650.282890047940 NL= 20.678668041557 EW= 225.092315404964 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 74, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1789 38 1 3 ---- TOTAL ENERGY FOR 1789 -TH ITER= -77.722275878451 edel = -0.178538D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.654458284931 HA= 318.409066502448 XC= -24.366314453025 LO= -648.172059575268 NL= 19.660257957499 EW= 225.092315404964 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1790 38 1 4 ---- TOTAL ENERGY FOR 1790 -TH ITER= -78.177183685624 edel = -0.454908D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.200289627110 HA= 315.125583997287 XC= -24.265176800218 LO= -644.239550567853 NL= 18.909354653084 EW= 225.092315404964 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1791 38 1 5 ---- TOTAL ENERGY FOR 1791 -TH ITER= -78.422521572258 edel = -0.245338D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.314859329387 HA= 311.133406819330 XC= -23.952870283090 LO= -638.638668145813 NL= 17.628435302964 EW= 225.092315404964 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1792 38 1 6 ---- TOTAL ENERGY FOR 1792 -TH ITER= -78.456028780401 edel = -0.335072D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.307454091548 HA= 310.388706966030 XC= -23.949020099898 LO= -637.881932109401 NL= 17.586446966355 EW= 225.092315404964 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1793 38 1 7 ---- TOTAL ENERGY FOR 1793 -TH ITER= -78.518401520151 edel = -0.623727D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.309934241850 HA= 308.131689201314 XC= -23.950519567567 LO= -635.600412565023 NL= 17.498591764310 EW= 225.092315404964 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1794 38 1 8 ---- TOTAL ENERGY FOR 1794 -TH ITER= -78.535766153734 edel = -0.173646D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.260391528668 HA= 307.355514800252 XC= -23.932387213118 LO= -634.760867500721 NL= 17.449266826221 EW= 225.092315404964 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 72, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1795 38 1 9 ---- TOTAL ENERGY FOR 1795 -TH ITER= -78.578436035696 edel = -0.426699D-01 : SOLVER = SUBMAT + RMM3 KI= 30.160431370976 HA= 304.598009542445 XC= -23.894727475025 LO= -631.950016799280 NL= 17.415551920223 EW= 225.092315404964 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1131, (node 0) = 0 << CPU Time Consumption -- TOP 8 Subroutines ( 1795) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.00 8 1 2 11 betar_dot_Psi 0.03200 20.00 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02500 15.63 36 3 4 8 m_XC_cal_potential 0.02300 14.37 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.12 2 5 6 22 m_CD_softpart 0.00700 4.38 1 6 7 12 energy_eigen_values 0.00500 3.12 2 7 8 10 modified_gram_schmidt 0.00200 1.25 2 8 Total cputime of ( 1795 )-th iteration 0.16000 / 386.455 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1796 38 1 10 ---- TOTAL ENERGY FOR 1796 -TH ITER= -78.591808849946 edel = -0.133728D-01 : SOLVER = SUBMAT + RMM3 KI= 30.108065557451 HA= 303.007155718861 XC= -23.875710816155 LO= -630.317991215762 NL= 17.394356500694 EW= 225.092315404964 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 428, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 1796) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04200 24.85 8 1 2 11 betar_dot_Psi 0.03000 17.75 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 16.57 36 3 4 8 m_XC_cal_potential 0.02300 13.61 2 4 5 16 evolve_WFs_in_subspace 0.01700 10.06 2 5 6 22 m_CD_softpart 0.00700 4.14 1 6 7 12 energy_eigen_values 0.00600 3.55 2 7 8 10 modified_gram_schmidt 0.00500 2.96 2 8 9 23 m_CD_hardpart 0.00100 0.59 1 9 10 25 m_CD_mix_pulay 0.00100 0.59 1 10 Total cputime of ( 1796 )-th iteration 0.16900 / 386.623 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1797 38 1 11 ---- TOTAL ENERGY FOR 1797 -TH ITER= -78.593357171142 edel = -0.154832D-02 : SOLVER = SUBMAT + RMM3 KI= 30.116796275717 HA= 303.205268578042 XC= -23.878410903377 LO= -630.530842865375 NL= 17.401516338888 EW= 225.092315404964 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2691, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 1797) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.47 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03200 19.88 36 2 3 11 betar_dot_Psi 0.03000 18.63 10 3 4 8 m_XC_cal_potential 0.02300 14.29 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.07 2 5 6 22 m_CD_softpart 0.00700 4.35 1 6 7 12 energy_eigen_values 0.00500 3.11 2 7 8 10 modified_gram_schmidt 0.00300 1.86 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 1797 )-th iteration 0.16100 / 386.784 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1798 38 1 12 ---- TOTAL ENERGY FOR 1798 -TH ITER= -78.595392855033 edel = -0.203568D-02 : SOLVER = SUBMAT + RMM3 KI= 30.119267080015 HA= 302.569731125200 XC= -23.878342434035 LO= -629.903924491698 NL= 17.405560460520 EW= 225.092315404964 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3954, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1799 38 1 13 ---- TOTAL ENERGY FOR 1799 -TH ITER= -78.602841412982 edel = -0.744856D-02 : SOLVER = SUBMAT + RMM3 KI= 30.084992751436 HA= 301.333531219190 XC= -23.864833721398 LO= -628.644398847261 NL= 17.395551780087 EW= 225.092315404964 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4720, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1800 38 1 14 ---- TOTAL ENERGY FOR 1800 -TH ITER= -78.604475170046 edel = -0.163376D-02 : SOLVER = SUBMAT + RMM3 KI= 30.055586460788 HA= 300.463703954783 XC= -23.852491588974 LO= -627.745595407113 NL= 17.382006005505 EW= 225.092315404964 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3524, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1801 38 1 15 ---- TOTAL ENERGY FOR 1801 -TH ITER= -78.604935814526 edel = -0.460644D-03 : SOLVER = SUBMAT + RMM3 KI= 30.031102192704 HA= 300.454297510419 XC= -23.843764160590 LO= -627.699101914083 NL= 17.360215152060 EW= 225.092315404964 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2946, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1802 38 1 16 ---- TOTAL ENERGY FOR 1802 -TH ITER= -78.604953100131 edel = -0.172856D-04 : SOLVER = SUBMAT + RMM3 KI= 30.030033739682 HA= 300.568310667904 XC= -23.843710918545 LO= -627.815484360975 NL= 17.363582366839 EW= 225.092315404964 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1803 38 1 17 ---- TOTAL ENERGY FOR 1803 -TH ITER= -78.605021913070 edel = -0.688129D-04 : SOLVER = SUBMAT + RMM3 KI= 30.034727654537 HA= 300.663317154627 XC= -23.845985564910 LO= -627.917581009601 NL= 17.368184447312 EW= 225.092315404964 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1804 38 1 18 ---- TOTAL ENERGY FOR 1804 -TH ITER= -78.605058407562 edel = -0.364945D-04 : SOLVER = SUBMAT + RMM3 KI= 30.033126480734 HA= 300.628582485975 XC= -23.845278530850 LO= -627.881554418829 NL= 17.367750170444 EW= 225.092315404964 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1805 38 1 19 ---- TOTAL ENERGY FOR 1805 -TH ITER= -78.605153941869 edel = -0.955343D-04 : SOLVER = SUBMAT + RMM3 KI= 30.029580932083 HA= 300.462878014099 XC= -23.843647453355 LO= -627.713299836155 NL= 17.367018996494 EW= 225.092315404964 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1806 38 1 20 ---- TOTAL ENERGY FOR 1806 -TH ITER= -78.605162598427 edel = -0.865656D-05 : SOLVER = SUBMAT + RMM3 KI= 30.027832659193 HA= 300.364741747811 XC= -23.842936200810 LO= -627.613207261859 NL= 17.366091052274 EW= 225.092315404964 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1807 38 1 21 ---- TOTAL ENERGY FOR 1807 -TH ITER= -78.605165080439 edel = -0.248201D-05 : SOLVER = SUBMAT + RMM3 KI= 30.028142072078 HA= 300.363077410941 XC= -23.843049370722 LO= -627.612077048426 NL= 17.366426450725 EW= 225.092315404964 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1808 38 1 22 ---- TOTAL ENERGY FOR 1808 -TH ITER= -78.605165812156 edel = -0.731717D-06 : SOLVER = SUBMAT + RMM3 KI= 30.028016374247 HA= 300.359323994986 XC= -23.842983392515 LO= -627.608187511110 NL= 17.366349317271 EW= 225.092315404964 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1809 38 1 23 ---- TOTAL ENERGY FOR 1809 -TH ITER= -78.605167155311 edel = -0.134316D-05 : SOLVER = SUBMAT + RMM3 KI= 30.028228527435 HA= 300.369430306749 XC= -23.843077182836 LO= -627.618556013524 NL= 17.366491801901 EW= 225.092315404964 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1810 38 1 24 ---- TOTAL ENERGY FOR 1810 -TH ITER= -78.605168075558 edel = -0.920247D-06 : SOLVER = SUBMAT + RMM3 KI= 30.028409357893 HA= 300.381503405068 XC= -23.843143612642 LO= -627.630819888059 NL= 17.366567257218 EW= 225.092315404964 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1811 38 1 25 ---- TOTAL ENERGY FOR 1811 -TH ITER= -78.605168339350 edel = -0.263792D-06 : SOLVER = SUBMAT + RMM3 KI= 30.028662822746 HA= 300.394088473059 XC= -23.843240142537 LO= -627.643702257550 NL= 17.366707359968 EW= 225.092315404964 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1812 38 1 26 ---- TOTAL ENERGY FOR 1812 -TH ITER= -78.605168361609 edel = -0.222593D-07 : SOLVER = SUBMAT + RMM3 KI= 30.028621405045 HA= 300.397155944219 XC= -23.843220876188 LO= -627.646690011293 NL= 17.366649771644 EW= 225.092315404964 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1813 38 1 27 ---- TOTAL ENERGY FOR 1813 -TH ITER= -78.605168452793 edel = -0.911837D-07 : SOLVER = SUBMAT + RMM3 KI= 30.028579726491 HA= 300.394269570285 XC= -23.843204750416 LO= -627.643766020620 NL= 17.366637616503 EW= 225.092315404964 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1814 38 1 28 ---- TOTAL ENERGY FOR 1814 -TH ITER= -78.605168478201 edel = -0.254075D-07 : SOLVER = SUBMAT + RMM3 KI= 30.028553494866 HA= 300.392985534139 XC= -23.843194128074 LO= -627.642452755695 NL= 17.366623971598 EW= 225.092315404964 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1815 38 1 29 ---- TOTAL ENERGY FOR 1815 -TH ITER= -78.605168491839 edel = -0.136387D-07 : SOLVER = SUBMAT + RMM3 KI= 30.028543973063 HA= 300.392640684442 XC= -23.843190223314 LO= -627.642098247739 NL= 17.366619916744 EW= 225.092315404964 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1816 38 1 30 ---- TOTAL ENERGY FOR 1816 -TH ITER= -78.605168501515 edel = -0.967536D-08 : SOLVER = SUBMAT + RMM3 KI= 30.028523899762 HA= 300.391090800705 XC= -23.843181669544 LO= -627.640542679528 NL= 17.366625742126 EW= 225.092315404964 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1817 38 1 31 ---- TOTAL ENERGY FOR 1817 -TH ITER= -78.605168505294 edel = -0.377938D-08 : SOLVER = SUBMAT + RMM3 KI= 30.028511415966 HA= 300.390129915441 XC= -23.843176952582 LO= -627.639566469572 NL= 17.366618180488 EW= 225.092315404964 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1818 38 1 32 ---- TOTAL ENERGY FOR 1818 -TH ITER= -78.605168506528 edel = -0.123390D-08 : SOLVER = SUBMAT + RMM3 KI= 30.028502881300 HA= 300.389840253046 XC= -23.843173674409 LO= -627.639268220016 NL= 17.366614848586 EW= 225.092315404964 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1234D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.962057666530D-03 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 1818 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 2 8.405263 5.415615 10.601120 0.000268 0.000000 0.000924 0.000962 !forc 2 12 5.654233 1.805205 35.912248 -0.000268 0.000000 -0.000924 0.000962 !forc 3 4 10.461357 1.805205 9.100524 0.000015 0.000000 0.000905 0.000905 !forc 4 14 3.598138 5.415615 37.412843 -0.000015 0.000000 -0.000905 0.000905 !forc 5 1 4.289183 5.415615 12.022801 0.000333 0.000000 0.000723 0.000796 !forc 6 11 9.770313 1.805205 34.490567 -0.000333 0.000000 -0.000723 0.000796 !forc 7 13 10.254376 5.415615 37.221935 -0.000006 0.000000 -0.000653 0.000653 !forc 8 3 3.805120 1.805205 9.291433 0.000006 0.000000 0.000653 0.000653 !forc 9 5 0.060649 1.805205 6.843464 -0.000141 0.000000 0.000593 0.000609 !forc 10 15 -0.229481 5.415615 39.721205 0.000141 0.000000 -0.000593 0.000609 STRESS TENSOR KI 0.0041614190 -0.0000000000 0.0000116980 -0.0000000000 0.0041647651 0.0000000000 0.0000116980 0.0000000000 0.0042275372 STRESS TENSOR G1 -0.0004128355 0.0000000000 -0.0000044523 0.0000000000 -0.0004111432 -0.0000000000 -0.0000044523 -0.0000000000 -0.0004227955 STRESS TENSOR G2 0.0002925201 -0.0000000000 0.0000029487 -0.0000000000 0.0002924128 0.0000000000 0.0000029487 0.0000000000 0.0002985414 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014065808 0.0000000000 -0.0000000000 0.0000000000 -0.0014065808 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014065808 STRESS TENSOR XC -0.0015268962 0.0000000000 -0.0000015036 0.0000000000 -0.0015253113 -0.0000000000 -0.0000015036 -0.0000000000 -0.0015308349 STRESS TENSOR LO -0.1268629845 0.0000000000 0.0015801411 0.0000000000 -0.1287284476 -0.0000000000 0.0015801411 -0.0000000000 0.1225259272 STRESS TENSOR HA 0.0613116887 -0.0000000000 -0.0006078488 -0.0000000000 0.0620926540 0.0000000000 -0.0006078488 0.0000000000 -0.0606142826 STRESS TENSOR NL 0.0050918761 -0.0000000000 -0.0000504594 -0.0000000000 0.0050936893 0.0000000000 -0.0000504594 0.0000000000 0.0050608137 STRESS TENSOR EW 0.0578270447 -0.0000000000 -0.0009290973 -0.0000000000 0.0588948781 0.0000000000 -0.0009290973 0.0000000000 -0.0696708557 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000021478 0.0000000000 0.0000029299 0.0000000000 -0.0000077723 -0.0000000000 0.0000029299 -0.0000000000 -0.0000016950 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000021478 0.0000000000 0.0000029299 0.0000000000 -0.0000077723 -0.0000000000 0.0000029299 -0.0000000000 -0.0000016950 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.28918277 5.41561482 12.02280102 0.3045215 0.7500000 0.2585313 !ion 2 8.40526277 5.41561482 10.60111980 0.5934507 0.7500000 0.2283183 !ion 3 3.80511999 1.80520494 9.29143296 0.2698039 0.2500000 0.1998355 !ion 4 10.46135747 1.80520494 9.10052418 0.7375773 0.2500000 0.1962510 !ion 5 0.06064942 1.80520494 6.84346411 0.0060066 0.2500000 0.1469735 !ion 6 6.97832133 1.80520494 6.15882247 0.4920285 0.2500000 0.1328059 !ion 7 0.00372805 5.41561482 4.20224836 0.0013329 0.7500000 0.0902469 !ion 8 7.12611133 5.41561482 3.59175998 0.5017615 0.7500000 0.0776877 !ion 9 3.36723829 5.41561482 1.27955014 0.2369865 0.7500000 0.0277401 !ion 10 10.86816260 5.41561482 1.25636877 0.7641699 0.7500000 0.0278231 !ion 11 9.77031303 1.80520494 34.49056662 0.6954785 0.2500000 0.7414687 !ion 12 5.65423304 1.80520494 35.91224784 0.4065493 0.2500000 0.7716817 !ion 13 10.25437581 5.41561482 37.22193467 0.7301961 0.7500000 0.8001645 !ion 14 3.59813833 5.41561482 37.41284346 0.2624227 0.7500000 0.8037490 !ion 15 -0.22948082 5.41561482 39.72120484 -0.0060066 0.7500000 0.8530265 !ion 16 7.08117447 5.41561482 40.35454517 0.5079715 0.7500000 0.8671941 !ion 17 -0.17255944 1.80520494 42.36242059 -0.0013329 0.2500000 0.9097531 !ion 18 6.93338448 1.80520494 42.92160766 0.4982385 0.2500000 0.9223123 !ion 19 10.69225752 1.80520494 45.23381750 0.7630135 0.2500000 0.9722599 !ion 20 3.19133321 1.80520494 45.25699887 0.2358301 0.2500000 0.9721769 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05153593 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.002455 0.012988 0.020124 0.067533 0.078990 0.095116 ik = 2 0.026313 0.038917 0.045557 0.094688 0.095899 0.126013 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.04000 8 2 3 13 m_ES_WF_in_Rspace(1) 0.03100 36 3 4 11 betar_dot_Psi 0.03000 10 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01300 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00500 2 8 9 10 modified_gram_schmidt 0.00300 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 23 m_CD_hardpart 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.304521 0.750000 0.258531 4.2892 5.4156 12.0228 1 1 1 !** 2 0.593451 0.750000 0.228318 8.4053 5.4156 10.6011 1 1 1 !** 3 0.269804 0.250000 0.199836 3.8051 1.8052 9.2914 1 1 1 !** 4 0.737577 0.250000 0.196251 10.4614 1.8052 9.1005 1 1 1 !** 5 0.006007 0.250000 0.146973 0.0606 1.8052 6.8435 1 1 1 !** 6 0.492029 0.250000 0.132806 6.9783 1.8052 6.1588 1 1 1 !** 7 0.001333 0.750000 0.090247 0.0037 5.4156 4.2022 1 1 1 !** 8 0.501762 0.750000 0.077688 7.1261 5.4156 3.5918 1 1 1 !** 9 0.236987 0.750000 0.027740 3.3672 5.4156 1.2796 1 1 1 !** 10 0.764170 0.750000 0.027823 10.8682 5.4156 1.2564 1 1 1 !** 11 0.695479 0.250000 0.741469 9.7703 1.8052 34.4906 1 1 1 !** 12 0.406549 0.250000 0.771682 5.6542 1.8052 35.9122 1 1 1 !** 13 0.730196 0.750000 0.800164 10.2544 5.4156 37.2219 1 1 1 !** 14 0.262423 0.750000 0.803749 3.5981 5.4156 37.4128 1 1 1 !** 15 -0.006007 0.750000 0.853027 -0.2295 5.4156 39.7212 1 1 1 !** 16 0.507971 0.750000 0.867194 7.0812 5.4156 40.3545 1 1 1 !** 17 -0.001333 0.250000 0.909753 -0.1726 1.8052 42.3624 1 1 1 !** 18 0.498238 0.250000 0.922312 6.9334 1.8052 42.9216 1 1 1 !** 19 0.763013 0.250000 0.972260 10.6923 1.8052 45.2338 1 1 1 !** 20 0.235830 0.250000 0.972177 3.1913 1.8052 45.2570 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2283271999 0.0000000000 -0.0513013104 b_vector -0.0000000000 7.2208197610 -0.0000000000 c_vector -0.1688313925 -0.0000000000 46.5646689476 -- stress tensor obtained from iteration_unit_cell 38 -- 0.0000021478 0.0000000000 0.0000029299 0.0000000000 -0.0000077723 -0.0000000000 0.0000029299 -0.0000000000 -0.0000016950 -- current cps and pos -- 4.2891827727 5.4156148208 12.0228010158 0.3045214597 0.7500000000 0.2585312779 8.4052627692 5.4156148208 10.6011197993 0.5934506525 0.7500000000 0.2283182687 3.8051199939 1.8052049403 9.2914329627 0.2698039233 0.2500000000 0.1998355076 10.4613574725 1.8052049403 9.1005241775 0.7375772749 0.2500000000 0.1962510003 0.0606494239 1.8052049403 6.8434641115 0.0060065504 0.2500000000 0.1469734975 6.9783213331 1.8052049403 6.1588224717 0.4920285459 0.2500000000 0.1328059303 0.0037280516 5.4156148208 4.2022483602 0.0013328735 0.7500000000 0.0902468939 7.1261113295 5.4156148208 3.5917599819 0.5017615457 0.7500000000 0.0776876780 3.3672382865 5.4156148208 1.2795501374 0.2369865154 0.7500000000 0.0277400846 10.8681625991 5.4156148208 1.2563687676 0.7641699444 0.7500000000 0.0278230623 9.7703130347 1.8052049403 34.4905666214 0.6954785403 0.2500000000 0.7414687221 5.6542330382 1.8052049403 35.9122478380 0.4065493475 0.2500000000 0.7716817313 10.2543758135 5.4156148208 37.2219346745 0.7301960767 0.7500000000 0.8001644924 3.5981383350 5.4156148208 37.4128434597 0.2624227251 0.7500000000 0.8037489997 -0.2294808164 5.4156148208 39.7212048361 -0.0060065504 0.7500000000 0.8530265025 7.0811744743 5.4156148208 40.3545451655 0.5079714541 0.7500000000 0.8671940697 -0.1725594441 1.8052049403 42.3624205874 -0.0013328735 0.2500000000 0.9097531061 6.9333844779 1.8052049403 42.9216076553 0.4982384543 0.2500000000 0.9223123220 10.6922575209 1.8052049403 45.2338174998 0.7630134846 0.2500000000 0.9722599154 3.1913332083 1.8052049403 45.2569988696 0.2358300556 0.2500000000 0.9721769377 -- max. stress : 0.0000077723 -- -- force acting on the unit cell -- a_vector 0.0000304087 -0.0000000000 0.0000417752 b_vector -0.0000000000 -0.0000561223 0.0000000000 c_vector 0.0001360694 0.0000000000 -0.0000794235 !** WARNING dx dot dg is negative for history 5 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0003712507 -0.0000000000 0.0001758761 b_vector -0.0000000000 0.0000042155 -0.0000000000 c_vector 0.0005408715 0.0000000000 -0.0077173195 max: 0.0077173195 -- new lattice -- a_vector 14.2286984506 0.0000000000 -0.0511254343 b_vector -0.0000000000 7.2208239765 -0.0000000000 c_vector -0.1682905209 -0.0000000000 46.5569516281 -- new cps and pos -- 4.2894356588 5.4156179824 12.0208594053 0.3045214597 0.7500000000 0.2585312779 8.4056065791 5.4156179824 10.5994621680 0.5934506525 0.7500000000 0.2283182687 3.8053282441 1.8052059941 9.2899382203 0.2698039233 0.2500000000 0.1998355076 10.4617374451 1.8052059941 9.0991393680 0.7375772749 0.2500000000 0.1962510003 0.0607311476 1.8052059941 6.8423309265 0.0060065504 0.2500000000 0.1469734975 6.9785758300 1.8052059941 6.1578841020 0.4920285459 0.2500000000 0.1328059303 0.0037773584 5.4156179824 4.2015521305 0.0013328735 0.7500000000 0.0902468939 7.1263396279 5.4156179824 3.5912486892 0.5017615457 0.7500000000 0.0776876780 3.3673412717 5.4156179824 1.2793777386 0.2369865154 0.7500000000 0.0277400846 10.8684613465 5.4156179824 1.2562884474 0.7641699444 0.7500000000 0.0278230623 9.7709722709 1.8052059941 34.4849667885 0.6954785403 0.2500000000 0.7414687221 5.6548013506 1.8052059941 35.9063640258 0.4065493475 0.2500000000 0.7716817313 10.2550796855 5.4156179824 37.2158879735 0.7301960767 0.7500000000 0.8001644924 3.5986704845 5.4156179824 37.4066868258 0.2624227251 0.7500000000 0.8037489997 -0.2290216686 5.4156179824 39.7146207016 -0.0060065504 0.7500000000 0.8530265025 7.0818320997 5.4156179824 40.3479420918 0.5079714541 0.7500000000 0.8671940697 -0.1720678793 1.8052059941 42.3553994975 -0.0013328735 0.2500000000 0.9097531061 6.9340683017 1.8052059941 42.9145775046 0.4982384543 0.2500000000 0.9223123220 10.6930666579 1.8052059941 45.2264484552 0.7630134846 0.2500000000 0.9722599154 3.1919465832 1.8052059941 45.2495377464 0.2358300556 0.2500000000 0.9721769377 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4416 -0.0000 0.0005 14.2287 -0.0000 -0.1683 0.0000 0.8701 0.0000 0.0000 7.2208 -0.0000 0.0016 0.0000 0.1350 -0.0511 -0.0000 46.5570 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.22879 a2= 7.22082 a3= 46.55726 a.u. a = 90.00000 b = 90.41298 g = 90.00000 deg. axis angle 18.77163 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4416 -0.0000 0.0005 14.2287 -0.0000 -0.1683 0.0000 0.8701 0.0000 0.0000 7.2208 -0.0000 0.0016 0.0000 0.1350 -0.0511 -0.0000 46.5570 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.289435659 5.415617982 12.020859405 0.000000000 2 8.405606579 5.415617982 10.599462168 0.000000000 3 3.805328244 1.805205994 9.289938220 0.000000000 4 10.461737445 1.805205994 9.099139368 0.000000000 5 0.060731148 1.805205994 6.842330926 0.000000000 6 6.978575830 1.805205994 6.157884102 0.000000000 7 0.003777358 5.415617982 4.201552131 0.000000000 8 7.126339628 5.415617982 3.591248689 0.000000000 9 3.367341272 5.415617982 1.279377739 0.000000000 10 10.868461346 5.415617982 1.256288447 0.000000000 11 9.770972271 1.805205994 34.484966788 0.000000000 12 5.654801351 1.805205994 35.906364026 0.000000000 13 10.255079686 5.415617982 37.215887973 0.000000000 14 3.598670485 5.415617982 37.406686826 0.000000000 15 -0.229021669 5.415617982 39.714620702 0.000000000 16 7.081832100 5.415617982 40.347942092 0.000000000 17 -0.172067879 1.805205994 42.355399498 0.000000000 18 6.934068302 1.805205994 42.914577505 0.000000000 19 10.693066658 1.805205994 45.226448455 0.000000000 20 3.191946583 1.805205994 45.249537746 0.000000000 === Symmetrized internal coordinates === 1 0.304521460 0.750000000 0.258531278 2 0.593450652 0.750000000 0.228318269 3 0.269803923 0.250000000 0.199835508 4 0.737577275 0.250000000 0.196251000 5 0.006006550 0.250000000 0.146973498 6 0.492028546 0.250000000 0.132805930 7 0.001332874 0.750000000 0.090246894 8 0.501761546 0.750000000 0.077687678 9 0.236986515 0.750000000 0.027740085 10 0.764169944 0.750000000 0.027823062 11 0.695478540 0.250000000 0.741468722 12 0.406549348 0.250000000 0.771681731 13 0.730196077 0.750000000 0.800164492 14 0.262422725 0.750000000 0.803749000 15 -0.006006550 0.750000000 0.853026502 16 0.507971454 0.750000000 0.867194070 17 -0.001332874 0.250000000 0.909753106 18 0.498238454 0.250000000 0.922312322 19 0.763013485 0.250000000 0.972259915 20 0.235830056 0.250000000 0.972176938 === Lattice parameters === a ,b ,c = 14.22879030 7.22082398 46.55725579 Bohr alpha,beta,gamma = 90.00000000 90.41297729 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 3.6104 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 -0.0000 -0.0000 1.0000 -0.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 3.6104 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 -0.0000 1.0000 -0.0000 -0.0000 0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 60 KNXP,KNYP,KNZP = 19 10 60 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 60 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5189 41337 41337 !pwBS kgp_reduced = 41337 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 41337 !kgp = 41337 !kgp_reduced = 41337 !|| ista_kngp, iend_kngp = 1, 2067, mp_kngp = 2067, kngp = 41337 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 633 n_rGpv = 19 10 60 mmdim = 38 20 120 !pwBS: g_list size = 38 20 120 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 83285632 78744704 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 83875456 83890240 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3263 0.0671 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1088 0.0671 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5194 5194 6459 !# JJT(=sum(iba)) = 10341 MEAN GRV = 3.99981259 !# pwbs kg_gamma = 0 ! iba( 1) = 5147, nbase( 5147, 1) = 6459 ! iba( 2) = 5194, nbase( 5194, 2) = 5867 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2067, mp_kgpm = 2067, kgpm = 41337 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5147 <> !|| ik = 2 iba( 2) = 5194 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.001996084621 !PP TOTAL ENERGY CORRECTION FROM PS = -0.1996084621D-02 alf = 2.166667 aamin = 13.000000 ! kg = 41337 newldg = 13755 Ewald sum = 0.225029800440D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.87700 1 1 2 8 m_XC_cal_potential 0.08700 4 2 3 15 m_ES_Vnonlocal_W 0.04000 8 3 4 11 betar_dot_Psi 0.03600 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03500 42 5 6 2 m_PP_vanderbilt_type 0.01700 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 16 evolve_WFs_in_subspace 0.01300 2 8 9 4 m_PP_local_part 0.01000 1 9 10 12 energy_eigen_values 0.01000 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00600 4 12 13 25 m_CD_mix_pulay 0.00100 1 13 14 23 m_CD_hardpart 0.00100 1 14 15 30 m_CD_wd_chgq 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 1819 39 1 1 ---- TOTAL ENERGY FOR 1819 -TH ITER= -46.481792955568 edel = 0.321234D+02 : SOLVER = SUBMAT + PKOSUGI KI= 52.146650388927 HA= 222.244765561316 XC= -21.809524994738 LO= -541.295651484870 NL= 17.202167133775 EW= 225.029800440023 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1051, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 1819) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.05 6 1 2 17 decide_correction_vector 0.05600 21.29 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 15.97 54 3 4 15 m_ES_Vnonlocal_W 0.04100 15.59 8 4 5 20 prepare_Hloc_phi 0.04000 15.21 6 5 6 11 betar_dot_Psi 0.03200 12.17 10 6 7 8 m_XC_cal_potential 0.02400 9.13 2 7 8 16 evolve_WFs_in_subspace 0.01300 4.94 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.66 6 9 10 22 m_CD_softpart 0.00700 2.66 1 10 Total cputime of ( 1819 )-th iteration 0.26300 / 391.516 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1820 39 1 2 ---- TOTAL ENERGY FOR 1820 -TH ITER= -75.930848277522 edel = -0.294491D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.756999418465 HA= 320.190508934739 XC= -24.226280793018 LO= -650.375302777763 NL= 20.693426500032 EW= 225.029800440023 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 75, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 1820) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 20.86 6 1 2 17 decide_correction_vector 0.05500 19.78 6 2 3 15 m_ES_Vnonlocal_W 0.04400 15.83 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04200 15.11 54 4 5 20 prepare_Hloc_phi 0.04000 14.39 6 5 6 11 betar_dot_Psi 0.03100 11.15 10 6 7 8 m_XC_cal_potential 0.02400 8.63 2 7 8 16 evolve_WFs_in_subspace 0.02300 8.27 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00800 2.88 6 9 10 22 m_CD_softpart 0.00700 2.52 1 10 Total cputime of ( 1820 )-th iteration 0.27800 / 391.794 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1821 39 1 3 ---- TOTAL ENERGY FOR 1821 -TH ITER= -77.734781332900 edel = -0.180393D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.660556977966 HA= 317.900715901701 XC= -24.368250830308 LO= -647.621995886499 NL= 19.664392064216 EW= 225.029800440023 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 1821) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05900 22.52 6 1 2 17 decide_correction_vector 0.05700 21.76 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 16.79 54 3 4 15 m_ES_Vnonlocal_W 0.04200 16.03 8 4 5 20 prepare_Hloc_phi 0.03900 14.89 6 5 6 11 betar_dot_Psi 0.03300 12.60 10 6 7 8 m_XC_cal_potential 0.02400 9.16 2 7 8 16 evolve_WFs_in_subspace 0.01300 4.96 2 8 9 22 m_CD_softpart 0.00700 2.67 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.29 6 10 Total cputime of ( 1821 )-th iteration 0.26200 / 392.056 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1822 39 1 4 ---- TOTAL ENERGY FOR 1822 -TH ITER= -78.181915293613 edel = -0.447134D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.202850266114 HA= 314.890561736566 XC= -24.266608025386 LO= -643.950880017461 NL= 18.912360306530 EW= 225.029800440023 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1823 39 1 5 ---- TOTAL ENERGY FOR 1823 -TH ITER= -78.418355630028 edel = -0.236440D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.314001621103 HA= 311.190948470003 XC= -23.952521802770 LO= -638.628092794533 NL= 17.627508436145 EW= 225.029800440023 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1824 39 1 6 ---- TOTAL ENERGY FOR 1824 -TH ITER= -78.451584343390 edel = -0.332287D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.311364686142 HA= 310.472110953596 XC= -23.950284467839 LO= -637.904660589465 NL= 17.590084634154 EW= 225.029800440023 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1825 39 1 7 ---- TOTAL ENERGY FOR 1825 -TH ITER= -78.521273159342 edel = -0.696888D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.312233663783 HA= 307.940060150533 XC= -23.951638524352 LO= -635.352520538234 NL= 17.500791648905 EW= 225.029800440023 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1826 39 1 8 ---- TOTAL ENERGY FOR 1826 -TH ITER= -78.539768445767 edel = -0.184953D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.253482056298 HA= 307.097279125412 XC= -23.930211259435 LO= -634.433837121353 NL= 17.443718313288 EW= 225.029800440023 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 113, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1827 39 1 9 ---- TOTAL ENERGY FOR 1827 -TH ITER= -78.579331556132 edel = -0.395631D-01 : SOLVER = SUBMAT + RMM3 KI= 30.159039812234 HA= 304.476022181883 XC= -23.894057881331 LO= -631.762926037881 NL= 17.412789928941 EW= 225.029800440023 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1071, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 1827) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.79 8 1 2 11 betar_dot_Psi 0.03200 20.13 10 2 3 13 m_ES_WF_in_Rspace(1) 0.03000 18.87 36 3 4 8 m_XC_cal_potential 0.02300 14.47 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.18 2 5 6 22 m_CD_softpart 0.00700 4.40 1 6 7 12 energy_eigen_values 0.00500 3.14 2 7 8 10 modified_gram_schmidt 0.00200 1.26 2 8 9 25 m_CD_mix_pulay 0.00100 0.63 1 9 Total cputime of ( 1827 )-th iteration 0.15900 / 393.520 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1828 39 1 10 ---- TOTAL ENERGY FOR 1828 -TH ITER= -78.591906790116 edel = -0.125752D-01 : SOLVER = SUBMAT + RMM3 KI= 30.110665434053 HA= 303.006033869054 XC= -23.876456264604 LO= -630.255772590215 NL= 17.393822321572 EW= 225.029800440023 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 436, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1829 39 1 11 ---- TOTAL ENERGY FOR 1829 -TH ITER= -78.593461761267 edel = -0.155497D-02 : SOLVER = SUBMAT + RMM3 KI= 30.121266287443 HA= 303.145205346616 XC= -23.880060063043 LO= -630.413476870589 NL= 17.403803098282 EW= 225.029800440023 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2954, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1830 39 1 12 ---- TOTAL ENERGY FOR 1830 -TH ITER= -78.595981185494 edel = -0.251942D-02 : SOLVER = SUBMAT + RMM3 KI= 30.123478639856 HA= 302.443197725281 XC= -23.880056942405 LO= -629.722230202033 NL= 17.409829153784 EW= 225.029800440023 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4025, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1831 39 1 13 ---- TOTAL ENERGY FOR 1831 -TH ITER= -78.603191165250 edel = -0.720998D-02 : SOLVER = SUBMAT + RMM3 KI= 30.082583422645 HA= 301.176652283513 XC= -23.863773175700 LO= -628.422412153691 NL= 17.393958017959 EW= 225.029800440023 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4790, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1832 39 1 14 ---- TOTAL ENERGY FOR 1832 -TH ITER= -78.604467157513 edel = -0.127599D-02 : SOLVER = SUBMAT + RMM3 KI= 30.049092087193 HA= 300.302478521151 XC= -23.849959508322 LO= -627.512598367328 NL= 17.376719669770 EW= 225.029800440023 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3299, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1833 39 1 15 ---- TOTAL ENERGY FOR 1833 -TH ITER= -78.604921581190 edel = -0.454424D-03 : SOLVER = SUBMAT + RMM3 KI= 30.037131026976 HA= 300.547953929460 XC= -23.846112736635 LO= -627.736303821714 NL= 17.362609580700 EW= 225.029800440023 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2822, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1834 39 1 16 ---- TOTAL ENERGY FOR 1834 -TH ITER= -78.604946966067 edel = -0.253849D-04 : SOLVER = SUBMAT + RMM3 KI= 30.033329887745 HA= 300.574399502763 XC= -23.845013086027 LO= -627.761145823489 NL= 17.363682112919 EW= 225.029800440023 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1835 39 1 17 ---- TOTAL ENERGY FOR 1835 -TH ITER= -78.605012053966 edel = -0.650879D-04 : SOLVER = SUBMAT + RMM3 KI= 30.037993931440 HA= 300.626414121086 XC= -23.847238352200 LO= -627.821923335848 NL= 17.369941141533 EW= 225.029800440023 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1836 39 1 18 ---- TOTAL ENERGY FOR 1836 -TH ITER= -78.605088794501 edel = -0.767405D-04 : SOLVER = SUBMAT + RMM3 KI= 30.034404862120 HA= 300.532091622613 XC= -23.845781017616 LO= -627.723738237759 NL= 17.368133536118 EW= 225.029800440023 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1837 39 1 19 ---- TOTAL ENERGY FOR 1837 -TH ITER= -78.605151605746 edel = -0.628112D-04 : SOLVER = SUBMAT + RMM3 KI= 30.031892252708 HA= 300.424562797824 XC= -23.844578797790 LO= -627.614538653881 NL= 17.367710355372 EW= 225.029800440023 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1838 39 1 20 ---- TOTAL ENERGY FOR 1838 -TH ITER= -78.605165676976 edel = -0.140712D-04 : SOLVER = SUBMAT + RMM3 KI= 30.029471888572 HA= 300.309277100878 XC= -23.843571357453 LO= -627.496480214496 NL= 17.366336465500 EW= 225.029800440023 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1839 39 1 21 ---- TOTAL ENERGY FOR 1839 -TH ITER= -78.605167211494 edel = -0.153452D-05 : SOLVER = SUBMAT + RMM3 KI= 30.029949621949 HA= 300.303407419307 XC= -23.843771144285 LO= -627.491314951792 NL= 17.366761403304 EW= 225.029800440023 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1840 39 1 22 ---- TOTAL ENERGY FOR 1840 -TH ITER= -78.605167801038 edel = -0.589544D-06 : SOLVER = SUBMAT + RMM3 KI= 30.029716021672 HA= 300.298789811373 XC= -23.843660840368 LO= -627.486472420936 NL= 17.366659187199 EW= 225.029800440023 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1841 39 1 23 ---- TOTAL ENERGY FOR 1841 -TH ITER= -78.605168814000 edel = -0.101296D-05 : SOLVER = SUBMAT + RMM3 KI= 30.029892971971 HA= 300.306215627467 XC= -23.843739673280 LO= -627.494155115138 NL= 17.366816934957 EW= 225.029800440023 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1842 39 1 24 ---- TOTAL ENERGY FOR 1842 -TH ITER= -78.605170034468 edel = -0.122047D-05 : SOLVER = SUBMAT + RMM3 KI= 30.030246575101 HA= 300.327528997439 XC= -23.843876983302 LO= -627.515865611426 NL= 17.366996547697 EW= 225.029800440023 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1843 39 1 25 ---- TOTAL ENERGY FOR 1843 -TH ITER= -78.605170146797 edel = -0.112330D-06 : SOLVER = SUBMAT + RMM3 KI= 30.030244973999 HA= 300.330931316074 XC= -23.843876812596 LO= -627.519234787281 NL= 17.366964722985 EW= 225.029800440023 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1844 39 1 26 ---- TOTAL ENERGY FOR 1844 -TH ITER= -78.605170194807 edel = -0.480097D-07 : SOLVER = SUBMAT + RMM3 KI= 30.030231860664 HA= 300.332988737386 XC= -23.843870430085 LO= -627.521257607767 NL= 17.366936804973 EW= 225.029800440023 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1845 39 1 27 ---- TOTAL ENERGY FOR 1845 -TH ITER= -78.605170198029 edel = -0.322228D-08 : SOLVER = SUBMAT + RMM3 KI= 30.030233882414 HA= 300.334405920982 XC= -23.843870653301 LO= -627.522686687045 NL= 17.366946898898 EW= 225.029800440023 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1846 39 1 28 ---- TOTAL ENERGY FOR 1846 -TH ITER= -78.605170243323 edel = -0.452941D-07 : SOLVER = SUBMAT + RMM3 KI= 30.030190607066 HA= 300.331360476316 XC= -23.843853702184 LO= -627.519600733956 NL= 17.366932669412 EW= 225.029800440023 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 1846) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04200 25.00 8 1 2 8 m_XC_cal_potential 0.03000 17.86 2 2 3 11 betar_dot_Psi 0.03000 17.86 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02800 16.67 36 4 5 16 evolve_WFs_in_subspace 0.01300 7.74 2 5 6 22 m_CD_softpart 0.00700 4.17 1 6 7 12 energy_eigen_values 0.00500 2.98 2 7 8 10 modified_gram_schmidt 0.00200 1.19 2 8 9 23 m_CD_hardpart 0.00100 0.60 1 9 10 25 m_CD_mix_pulay 0.00100 0.60 1 10 Total cputime of ( 1846 )-th iteration 0.16800 / 396.585 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1847 39 1 29 ---- TOTAL ENERGY FOR 1847 -TH ITER= -78.605170257482 edel = -0.141585D-07 : SOLVER = SUBMAT + RMM3 KI= 30.030161300188 HA= 300.329770147439 XC= -23.843841507727 LO= -627.517982761155 NL= 17.366922123750 EW= 225.029800440023 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1848 39 1 30 ---- TOTAL ENERGY FOR 1848 -TH ITER= -78.605170268517 edel = -0.110350D-07 : SOLVER = SUBMAT + RMM3 KI= 30.030169461893 HA= 300.330449451333 XC= -23.843844133095 LO= -627.518673852006 NL= 17.366928363335 EW= 225.029800440023 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1849 39 1 31 ---- TOTAL ENERGY FOR 1849 -TH ITER= -78.605170276305 edel = -0.778820D-08 : SOLVER = SUBMAT + RMM3 KI= 30.030155346511 HA= 300.329405280810 XC= -23.843838629382 LO= -627.517614339484 NL= 17.366921625216 EW= 225.029800440023 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1850 39 1 32 ---- TOTAL ENERGY FOR 1850 -TH ITER= -78.605170277466 edel = -0.116155D-08 : SOLVER = SUBMAT + RMM3 KI= 30.030151751915 HA= 300.329220253932 XC= -23.843837070356 LO= -627.517424393223 NL= 17.366918740243 EW= 225.029800440023 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1162D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 1850 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 2 8.405607 5.415618 10.599462 0.000270 0.000000 0.000952 0.000990 !forc 2 12 5.654801 1.805206 35.906364 -0.000270 0.000000 -0.000952 0.000990 !forc 3 4 10.461737 1.805206 9.099139 0.000026 0.000000 0.000931 0.000931 !forc 4 14 3.598670 5.415618 37.406687 -0.000026 0.000000 -0.000931 0.000931 !forc 5 1 4.289436 5.415618 12.020859 0.000339 0.000000 0.000773 0.000844 !forc 6 11 9.770972 1.805206 34.484967 -0.000339 0.000000 -0.000773 0.000844 !forc 7 13 10.255080 5.415618 37.215888 0.000024 0.000000 -0.000677 0.000678 !forc 8 3 3.805328 1.805206 9.289938 -0.000024 0.000000 0.000677 0.000678 !forc 9 5 0.060731 1.805206 6.842331 -0.000142 0.000000 0.000617 0.000634 !forc 10 15 -0.229022 5.415618 39.714621 0.000142 0.000000 -0.000617 0.000634 STRESS TENSOR KI 0.0041620748 -0.0000000000 0.0000116963 -0.0000000000 0.0041654857 0.0000000000 0.0000116963 0.0000000000 0.0042285952 STRESS TENSOR G1 -0.0004128812 0.0000000000 -0.0000044512 0.0000000000 -0.0004111858 0.0000000000 -0.0000044512 0.0000000000 -0.0004228611 STRESS TENSOR G2 0.0002925537 -0.0000000000 0.0000029480 -0.0000000000 0.0002924442 -0.0000000000 0.0000029480 -0.0000000000 0.0002985885 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014068236 0.0000000000 0.0000000000 0.0000000000 -0.0014068236 0.0000000000 0.0000000000 0.0000000000 -0.0014068236 STRESS TENSOR XC -0.0015271511 0.0000000000 -0.0000015032 0.0000000000 -0.0015255651 0.0000000000 -0.0000015032 0.0000000000 -0.0015310962 STRESS TENSOR LO -0.1268556190 0.0000000000 0.0015770369 0.0000000000 -0.1287218613 0.0000000000 0.0015770369 0.0000000000 0.1225184357 STRESS TENSOR HA 0.0613075625 -0.0000000000 -0.0006063083 -0.0000000000 0.0620887623 -0.0000000000 -0.0006063083 -0.0000000000 -0.0606098292 STRESS TENSOR NL 0.0050927469 -0.0000000000 -0.0000504810 -0.0000000000 0.0050946011 0.0000000000 -0.0000504810 0.0000000000 0.0050616472 STRESS TENSOR EW 0.0578225953 -0.0000000000 -0.0009275371 -0.0000000000 0.0588909688 -0.0000000000 -0.0009275371 -0.0000000000 -0.0696690264 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000022093 0.0000000000 0.0000029037 0.0000000000 -0.0000076085 0.0000000000 0.0000029037 0.0000000000 -0.0000012737 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000022093 0.0000000000 0.0000029037 0.0000000000 -0.0000076085 0.0000000000 0.0000029037 0.0000000000 -0.0000012737 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.28943566 5.41561798 12.02085941 0.3045215 0.7500000 0.2585313 !ion 2 8.40560658 5.41561798 10.59946217 0.5934507 0.7500000 0.2283183 !ion 3 3.80532824 1.80520599 9.28993822 0.2698039 0.2500000 0.1998355 !ion 4 10.46173745 1.80520599 9.09913937 0.7375773 0.2500000 0.1962510 !ion 5 0.06073115 1.80520599 6.84233093 0.0060066 0.2500000 0.1469735 !ion 6 6.97857583 1.80520599 6.15788410 0.4920285 0.2500000 0.1328059 !ion 7 0.00377736 5.41561798 4.20155213 0.0013329 0.7500000 0.0902469 !ion 8 7.12633963 5.41561798 3.59124869 0.5017615 0.7500000 0.0776877 !ion 9 3.36734127 5.41561798 1.27937774 0.2369865 0.7500000 0.0277401 !ion 10 10.86846135 5.41561798 1.25628845 0.7641699 0.7500000 0.0278231 !ion 11 9.77097227 1.80520599 34.48496679 0.6954785 0.2500000 0.7414687 !ion 12 5.65480135 1.80520599 35.90636403 0.4065493 0.2500000 0.7716817 !ion 13 10.25507969 5.41561798 37.21588797 0.7301961 0.7500000 0.8001645 !ion 14 3.59867048 5.41561798 37.40668683 0.2624227 0.7500000 0.8037490 !ion 15 -0.22902167 5.41561798 39.71462070 -0.0060066 0.7500000 0.8530265 !ion 16 7.08183210 5.41561798 40.34794209 0.5079715 0.7500000 0.8671941 !ion 17 -0.17206788 1.80520599 42.35539950 -0.0013329 0.2500000 0.9097531 !ion 18 6.93406830 1.80520599 42.91457750 0.4982385 0.2500000 0.9223123 !ion 19 10.69306666 1.80520599 45.22644846 0.7630135 0.2500000 0.9722599 !ion 20 3.19194658 1.80520599 45.24953775 0.2358301 0.2500000 0.9721769 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05116897 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.002472 0.013029 0.020168 0.067561 0.079024 0.095154 ik = 2 0.026344 0.038965 0.045601 0.094716 0.095918 0.125900 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 13 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.04100 8 2 3 11 betar_dot_Psi 0.03100 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02700 36 4 5 26 m_Force_term_drv_of_flmt 0.01500 1 5 6 16 evolve_WFs_in_subspace 0.01400 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00500 2 8 9 10 modified_gram_schmidt 0.00200 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 23 m_CD_hardpart 0.00100 1 11 12 28 m_Force_term_Elocal_and_Epc 0.00100 1 12 13 30 m_CD_wd_chgq 0.00100 1 13 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.304521 0.750000 0.258531 4.2894 5.4156 12.0209 1 1 1 !** 2 0.593451 0.750000 0.228318 8.4056 5.4156 10.5995 1 1 1 !** 3 0.269804 0.250000 0.199836 3.8053 1.8052 9.2899 1 1 1 !** 4 0.737577 0.250000 0.196251 10.4617 1.8052 9.0991 1 1 1 !** 5 0.006007 0.250000 0.146973 0.0607 1.8052 6.8423 1 1 1 !** 6 0.492029 0.250000 0.132806 6.9786 1.8052 6.1579 1 1 1 !** 7 0.001333 0.750000 0.090247 0.0038 5.4156 4.2016 1 1 1 !** 8 0.501762 0.750000 0.077688 7.1263 5.4156 3.5912 1 1 1 !** 9 0.236987 0.750000 0.027740 3.3673 5.4156 1.2794 1 1 1 !** 10 0.764170 0.750000 0.027823 10.8685 5.4156 1.2563 1 1 1 !** 11 0.695479 0.250000 0.741469 9.7710 1.8052 34.4850 1 1 1 !** 12 0.406549 0.250000 0.771682 5.6548 1.8052 35.9064 1 1 1 !** 13 0.730196 0.750000 0.800164 10.2551 5.4156 37.2159 1 1 1 !** 14 0.262423 0.750000 0.803749 3.5987 5.4156 37.4067 1 1 1 !** 15 -0.006007 0.750000 0.853027 -0.2290 5.4156 39.7146 1 1 1 !** 16 0.507971 0.750000 0.867194 7.0818 5.4156 40.3479 1 1 1 !** 17 -0.001333 0.250000 0.909753 -0.1721 1.8052 42.3554 1 1 1 !** 18 0.498238 0.250000 0.922312 6.9341 1.8052 42.9146 1 1 1 !** 19 0.763013 0.250000 0.972260 10.6931 1.8052 45.2264 1 1 1 !** 20 0.235830 0.250000 0.972177 3.1919 1.8052 45.2495 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2286984506 0.0000000000 -0.0511254343 b_vector -0.0000000000 7.2208239765 -0.0000000000 c_vector -0.1682905209 -0.0000000000 46.5569516281 -- stress tensor obtained from iteration_unit_cell 39 -- 0.0000022093 0.0000000000 0.0000029037 0.0000000000 -0.0000076085 0.0000000000 0.0000029037 0.0000000000 -0.0000012737 -- current cps and pos -- 4.2894356588 5.4156179824 12.0208594053 0.3045214597 0.7500000000 0.2585312779 8.4056065791 5.4156179824 10.5994621680 0.5934506525 0.7500000000 0.2283182687 3.8053282441 1.8052059941 9.2899382203 0.2698039233 0.2500000000 0.1998355076 10.4617374451 1.8052059941 9.0991393680 0.7375772749 0.2500000000 0.1962510003 0.0607311476 1.8052059941 6.8423309265 0.0060065504 0.2500000000 0.1469734975 6.9785758300 1.8052059941 6.1578841020 0.4920285459 0.2500000000 0.1328059303 0.0037773584 5.4156179824 4.2015521305 0.0013328735 0.7500000000 0.0902468939 7.1263396279 5.4156179824 3.5912486892 0.5017615457 0.7500000000 0.0776876780 3.3673412717 5.4156179824 1.2793777386 0.2369865154 0.7500000000 0.0277400846 10.8684613465 5.4156179824 1.2562884474 0.7641699444 0.7500000000 0.0278230623 9.7709722709 1.8052059941 34.4849667885 0.6954785403 0.2500000000 0.7414687221 5.6548013506 1.8052059941 35.9063640258 0.4065493475 0.2500000000 0.7716817313 10.2550796855 5.4156179824 37.2158879735 0.7301960767 0.7500000000 0.8001644924 3.5986704845 5.4156179824 37.4066868258 0.2624227251 0.7500000000 0.8037489997 -0.2290216686 5.4156179824 39.7146207016 -0.0060065504 0.7500000000 0.8530265025 7.0818320997 5.4156179824 40.3479420918 0.5079714541 0.7500000000 0.8671940697 -0.1720678793 1.8052059941 42.3553994975 -0.0013328735 0.2500000000 0.9097531061 6.9340683017 1.8052059941 42.9145775046 0.4982384543 0.2500000000 0.9223123220 10.6930666579 1.8052059941 45.2264484552 0.7630134846 0.2500000000 0.9722599154 3.1919465832 1.8052059941 45.2495377464 0.2358300556 0.2500000000 0.9721769377 -- max. stress : 0.0000076085 -- -- force acting on the unit cell -- a_vector 0.0000312874 -0.0000000000 0.0000413807 b_vector -0.0000000000 -0.0000549399 0.0000000000 c_vector 0.0001348147 0.0000000000 -0.0000597900 !** WARNING dx dot dg is negative for history 4 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0005162262 -0.0000000000 0.0004493809 b_vector -0.0000000000 -0.0003911569 0.0000000000 c_vector 0.0014377729 0.0000000000 -0.0070296965 max: 0.0070296965 -- new lattice -- a_vector 14.2292146769 0.0000000000 -0.0506760533 b_vector -0.0000000000 7.2204328197 -0.0000000000 c_vector -0.1668527480 -0.0000000000 46.5499219316 -- new cps and pos -- 4.2899645700 5.4153246147 12.0191788551 0.3045214597 0.7500000000 0.2585312779 8.4062412037 5.4153246147 10.5981238453 0.5934506525 0.7500000000 0.2283182687 3.8057548421 1.8051082049 9.2886546821 0.2698039233 0.2500000000 0.1998355076 10.4624003663 1.8051082049 9.0980912362 0.7375772749 0.2500000000 0.1962510003 0.0609455629 1.8051082049 6.8413004466 0.0060065504 0.2500000000 0.1469734975 6.9790207728 1.8051082049 6.1571716248 0.4920285459 0.2500000000 0.1328059303 0.0039078010 5.4153246147 4.2009183212 0.0013328735 0.7500000000 0.0902468939 7.1267103477 5.4153246147 3.5909280504 0.5017615457 0.7500000000 0.0776876780 3.3675034943 5.4153246147 1.2792892314 0.2369865154 0.7500000000 0.0277400846 10.8688958343 5.4153246147 1.2564362631 0.7641699444 0.7500000000 0.0278230623 9.7723973588 1.8051082049 34.4800670232 0.6954785403 0.2500000000 0.7414687221 5.6561207252 1.8051082049 35.9011220330 0.4065493475 0.2500000000 0.7716817313 10.2566070868 5.4153246147 37.2105911962 0.7301960767 0.7500000000 0.8001644924 3.5999615626 5.4153246147 37.4011546420 0.2624227251 0.7500000000 0.8037489997 -0.2277983109 5.4153246147 39.7086214850 -0.0060065504 0.7500000000 0.8530265025 7.0833411560 5.4153246147 40.3420742534 0.5079714541 0.7500000000 0.8671940697 -0.1707605490 1.8051082049 42.3490036104 -0.0013328735 0.2500000000 0.9097531061 6.9356515812 1.8051082049 42.9083178278 0.4982384543 0.2500000000 0.9223123220 10.6948584345 1.8051082049 45.2199566468 0.7630134846 0.2500000000 0.9722599154 3.1934660946 1.8051082049 45.2428096152 0.2358300556 0.2500000000 0.9721769377 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4416 -0.0000 0.0005 14.2292 -0.0000 -0.1669 0.0000 0.8702 0.0000 0.0000 7.2204 -0.0000 0.0016 0.0000 0.1350 -0.0507 -0.0000 46.5499 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.22930 a2= 7.22043 a3= 46.55022 a.u. a = 90.00000 b = 90.40942 g = 90.00000 deg. axis angle 18.77582 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4416 -0.0000 0.0005 14.2292 -0.0000 -0.1669 0.0000 0.8702 0.0000 0.0000 7.2204 -0.0000 0.0016 0.0000 0.1350 -0.0507 -0.0000 46.5499 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.289964570 5.415324615 12.019178855 0.000000000 2 8.406241204 5.415324615 10.598123845 0.000000000 3 3.805754842 1.805108205 9.288654682 0.000000000 4 10.462400366 1.805108205 9.098091236 0.000000000 5 0.060945563 1.805108205 6.841300447 0.000000000 6 6.979020773 1.805108205 6.157171625 0.000000000 7 0.003907801 5.415324615 4.200918321 0.000000000 8 7.126710348 5.415324615 3.590928050 0.000000000 9 3.367503494 5.415324615 1.279289231 0.000000000 10 10.868895834 5.415324615 1.256436263 0.000000000 11 9.772397359 1.805108205 34.480067023 0.000000000 12 5.656120725 1.805108205 35.901122033 0.000000000 13 10.256607087 5.415324615 37.210591196 0.000000000 14 3.599961563 5.415324615 37.401154642 0.000000000 15 -0.227798311 5.415324615 39.708621485 0.000000000 16 7.083341156 5.415324615 40.342074253 0.000000000 17 -0.170760549 1.805108205 42.349003610 0.000000000 18 6.935651581 1.805108205 42.908317828 0.000000000 19 10.694858435 1.805108205 45.219956647 0.000000000 20 3.193466095 1.805108205 45.242809615 0.000000000 === Symmetrized internal coordinates === 1 0.304521460 0.750000000 0.258531278 2 0.593450652 0.750000000 0.228318269 3 0.269803923 0.250000000 0.199835508 4 0.737577275 0.250000000 0.196251000 5 0.006006550 0.250000000 0.146973498 6 0.492028546 0.250000000 0.132805930 7 0.001332874 0.750000000 0.090246894 8 0.501761546 0.750000000 0.077687678 9 0.236986515 0.750000000 0.027740085 10 0.764169944 0.750000000 0.027823062 11 0.695478540 0.250000000 0.741468722 12 0.406549348 0.250000000 0.771681731 13 0.730196077 0.750000000 0.800164492 14 0.262422725 0.750000000 0.803749000 15 -0.006006550 0.750000000 0.853026502 16 0.507971454 0.750000000 0.867194070 17 -0.001332874 0.250000000 0.909753106 18 0.498238454 0.250000000 0.922312322 19 0.763013485 0.250000000 0.972259915 20 0.235830056 0.250000000 0.972176938 === Lattice parameters === a ,b ,c = 14.22930492 7.22043282 46.55022096 Bohr alpha,beta,gamma = 90.00000000 90.40942198 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 3.6102 0.0000 1.0000 0.0000 0.5000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 3.6102 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 60 KNXP,KNYP,KNZP = 19 10 60 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 60 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5189 41325 41325 !pwBS kgp_reduced = 41325 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 41325 !kgp = 41325 !kgp_reduced = 41325 !|| ista_kngp, iend_kngp = 1, 2067, mp_kngp = 2067, kngp = 41325 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 633 n_rGpv = 19 10 60 mmdim = 38 20 120 !pwBS: g_list size = 38 20 120 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 55442752 72364928 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 53464576 62683968 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3263 0.0671 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1088 0.0671 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5194 5194 6459 !# JJT(=sum(iba)) = 10340 MEAN GRV = 3.99974062 !# pwbs kg_gamma = 0 ! iba( 1) = 5146, nbase( 5146, 1) = 6459 ! iba( 2) = 5194, nbase( 5194, 2) = 5867 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2067, mp_kgpm = 2067, kgpm = 41325 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5146 <> !|| ik = 2 iba( 2) = 5194 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.001996421333 !PP TOTAL ENERGY CORRECTION FROM PS = -0.1996421333D-02 alf = 2.166667 aamin = 13.000000 ! kg = 41325 newldg = 13755 Ewald sum = 0.224984988123D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 16 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.88300 1 1 2 8 m_XC_cal_potential 0.08900 4 2 3 15 m_ES_Vnonlocal_W 0.04100 8 3 4 11 betar_dot_Psi 0.03700 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03100 42 5 6 2 m_PP_vanderbilt_type 0.01700 2 6 7 26 m_Force_term_drv_of_flmt 0.01500 1 7 8 16 evolve_WFs_in_subspace 0.01400 2 8 9 4 m_PP_local_part 0.01100 1 9 10 12 energy_eigen_values 0.01000 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00400 4 12 13 25 m_CD_mix_pulay 0.00100 1 13 14 23 m_CD_hardpart 0.00100 1 14 15 28 m_Force_term_Elocal_and_Epc 0.00100 1 15 16 30 m_CD_wd_chgq 0.00100 1 16 <> ---- iteration(total, unitcell, ionic, elelctronic) = 1851 40 1 1 ---- TOTAL ENERGY FOR 1851 -TH ITER= -46.741706022435 edel = 0.318635D+02 : SOLVER = SUBMAT + PKOSUGI KI= 52.135068731242 HA= 223.312959126600 XC= -21.834728249514 LO= -542.654270189073 NL= 17.314276435354 EW= 224.984988122955 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1056, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 1851) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.31 6 1 2 17 decide_correction_vector 0.05700 21.92 6 2 3 15 m_ES_Vnonlocal_W 0.04100 15.77 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04000 15.38 54 4 5 20 prepare_Hloc_phi 0.03800 14.62 6 5 6 11 betar_dot_Psi 0.03000 11.54 10 6 7 8 m_XC_cal_potential 0.02400 9.23 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.00 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.69 6 9 10 22 m_CD_softpart 0.00700 2.69 1 10 Total cputime of ( 1851 )-th iteration 0.26000 / 398.583 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1852 40 1 2 ---- TOTAL ENERGY FOR 1852 -TH ITER= -75.888329954193 edel = -0.291466D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.760781319426 HA= 321.417591652965 XC= -24.237608782471 LO= -651.470099186639 NL= 20.656016919571 EW= 224.984988122955 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 60, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1853 40 1 3 ---- TOTAL ENERGY FOR 1853 -TH ITER= -77.727128712581 edel = -0.183880D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.663470004588 HA= 318.097211114006 XC= -24.369679391227 LO= -647.766865148647 NL= 19.663746585743 EW= 224.984988122955 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1854 40 1 4 ---- TOTAL ENERGY FOR 1854 -TH ITER= -78.189735818538 edel = -0.462607D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.199288380689 HA= 314.668465340029 XC= -24.266828126610 LO= -643.691248959305 NL= 18.915599423704 EW= 224.984988122955 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1855 40 1 5 ---- TOTAL ENERGY FOR 1855 -TH ITER= -78.422776163202 edel = -0.233040D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.319186058393 HA= 311.060341554775 XC= -23.954826598943 LO= -638.467331877323 NL= 17.634866576940 EW= 224.984988122955 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1856 40 1 6 ---- TOTAL ENERGY FOR 1856 -TH ITER= -78.454705159119 edel = -0.319290D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.309442094624 HA= 310.348967553544 XC= -23.949863848581 LO= -637.735408189161 NL= 17.587169107500 EW= 224.984988122955 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1857 40 1 7 ---- TOTAL ENERGY FOR 1857 -TH ITER= -78.521893443657 edel = -0.671883D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.313935223006 HA= 307.881003865860 XC= -23.952644801389 LO= -635.253716501932 NL= 17.504540647843 EW= 224.984988122955 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1858 40 1 8 ---- TOTAL ENERGY FOR 1858 -TH ITER= -78.539458370511 edel = -0.175649D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.256287999036 HA= 307.074720657326 XC= -23.931465699396 LO= -634.371035987562 NL= 17.447046537130 EW= 224.984988122955 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 201, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1859 40 1 9 ---- TOTAL ENERGY FOR 1859 -TH ITER= -78.580195646684 edel = -0.407373D-01 : SOLVER = SUBMAT + RMM3 KI= 30.155037755504 HA= 304.341756619109 XC= -23.892555350665 LO= -631.579030122200 NL= 17.409607328613 EW= 224.984988122955 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1062, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 1859) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04300 26.88 8 1 2 11 betar_dot_Psi 0.03000 18.75 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 18.13 36 3 4 8 m_XC_cal_potential 0.02300 14.37 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.12 2 5 6 22 m_CD_softpart 0.00700 4.38 1 6 7 12 energy_eigen_values 0.00600 3.75 2 7 8 10 modified_gram_schmidt 0.00200 1.25 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 10 25 m_CD_mix_pulay 0.00100 0.62 1 10 Total cputime of ( 1859 )-th iteration 0.16000 / 400.569 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1860 40 1 10 ---- TOTAL ENERGY FOR 1860 -TH ITER= -78.591825828949 edel = -0.116302D-01 : SOLVER = SUBMAT + RMM3 KI= 30.108479257441 HA= 302.958922819640 XC= -23.875623118628 LO= -630.160565611945 NL= 17.391972701587 EW= 224.984988122955 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 312, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1861 40 1 11 ---- TOTAL ENERGY FOR 1861 -TH ITER= -78.592644942866 edel = -0.819114D-03 : SOLVER = SUBMAT + RMM3 KI= 30.123871596708 HA= 303.202939384519 XC= -23.881335397649 LO= -630.427900986782 NL= 17.404792337382 EW= 224.984988122955 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2927, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1862 40 1 12 ---- TOTAL ENERGY FOR 1862 -TH ITER= -78.594378838769 edel = -0.173390D-02 : SOLVER = SUBMAT + RMM3 KI= 30.133397370360 HA= 302.586750404444 XC= -23.884144273715 LO= -629.831035923423 NL= 17.415665460609 EW= 224.984988122955 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3987, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1863 40 1 13 ---- TOTAL ENERGY FOR 1863 -TH ITER= -78.602733007695 edel = -0.835417D-02 : SOLVER = SUBMAT + RMM3 KI= 30.089516477007 HA= 301.263162729882 XC= -23.866569196078 LO= -628.470498356724 NL= 17.396667215263 EW= 224.984988122955 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4790, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1864 40 1 14 ---- TOTAL ENERGY FOR 1864 -TH ITER= -78.604231679662 edel = -0.149867D-02 : SOLVER = SUBMAT + RMM3 KI= 30.046834627036 HA= 300.139644275896 XC= -23.849028608766 LO= -627.300643259715 NL= 17.373973162931 EW= 224.984988122955 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3457, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1865 40 1 15 ---- TOTAL ENERGY FOR 1865 -TH ITER= -78.604947280810 edel = -0.715601D-03 : SOLVER = SUBMAT + RMM3 KI= 30.036583148211 HA= 300.406897066024 XC= -23.846023806503 LO= -627.547353541348 NL= 17.359961729851 EW= 224.984988122955 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2823, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1866 40 1 16 ---- TOTAL ENERGY FOR 1866 -TH ITER= -78.604986634622 edel = -0.393538D-04 : SOLVER = SUBMAT + RMM3 KI= 30.034048714542 HA= 300.468526635480 XC= -23.845344873990 LO= -627.610446535873 NL= 17.363241302265 EW= 224.984988122955 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1867 40 1 17 ---- TOTAL ENERGY FOR 1867 -TH ITER= -78.605033690307 edel = -0.470557D-04 : SOLVER = SUBMAT + RMM3 KI= 30.039727497485 HA= 300.550327197039 XC= -23.847956459086 LO= -627.702479137940 NL= 17.370359089239 EW= 224.984988122955 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1868 40 1 18 ---- TOTAL ENERGY FOR 1868 -TH ITER= -78.605079024037 edel = -0.453337D-04 : SOLVER = SUBMAT + RMM3 KI= 30.036792864339 HA= 300.498207169524 XC= -23.846757844868 LO= -627.647365668452 NL= 17.369056332465 EW= 224.984988122955 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1869 40 1 19 ---- TOTAL ENERGY FOR 1869 -TH ITER= -78.605136703647 edel = -0.576796D-04 : SOLVER = SUBMAT + RMM3 KI= 30.034700906391 HA= 300.410591709608 XC= -23.845718455559 LO= -627.558304380523 NL= 17.368605393481 EW= 224.984988122955 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1870 40 1 20 ---- TOTAL ENERGY FOR 1870 -TH ITER= -78.605160754903 edel = -0.240513D-04 : SOLVER = SUBMAT + RMM3 KI= 30.032512203505 HA= 300.302212972332 XC= -23.844793917216 LO= -627.447349071518 NL= 17.367268935040 EW= 224.984988122955 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1871 40 1 21 ---- TOTAL ENERGY FOR 1871 -TH ITER= -78.605162252417 edel = -0.149751D-05 : SOLVER = SUBMAT + RMM3 KI= 30.032118321746 HA= 300.267270104675 XC= -23.844651011252 LO= -627.412122356428 NL= 17.367234565887 EW= 224.984988122955 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1872 40 1 22 ---- TOTAL ENERGY FOR 1872 -TH ITER= -78.605161535373 edel = 0.717044D-06 : SOLVER = SUBMAT + RMM3 KI= 30.031586086493 HA= 300.250941025217 XC= -23.844419329514 LO= -627.395287315790 NL= 17.367029875265 EW= 224.984988122955 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1873 40 1 23 ---- TOTAL ENERGY FOR 1873 -TH ITER= -78.605162743790 edel = -0.120842D-05 : SOLVER = SUBMAT + RMM3 KI= 30.031784277022 HA= 300.258655994628 XC= -23.844510621702 LO= -627.403285157213 NL= 17.367204640520 EW= 224.984988122955 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1874 40 1 24 ---- TOTAL ENERGY FOR 1874 -TH ITER= -78.605163910779 edel = -0.116699D-05 : SOLVER = SUBMAT + RMM3 KI= 30.031967245760 HA= 300.271246036396 XC= -23.844582460599 LO= -627.416099501534 NL= 17.367316646244 EW= 224.984988122955 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 1874) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04300 25.29 8 1 2 11 betar_dot_Psi 0.03000 17.65 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02500 14.71 36 3 4 8 m_XC_cal_potential 0.02400 14.12 2 4 5 16 evolve_WFs_in_subspace 0.02000 11.76 2 5 6 22 m_CD_softpart 0.00600 3.53 1 6 7 10 modified_gram_schmidt 0.00400 2.35 2 7 8 12 energy_eigen_values 0.00400 2.35 2 8 9 25 m_CD_mix_pulay 0.00100 0.59 1 9 Total cputime of ( 1874 )-th iteration 0.17000 / 402.994 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1875 40 1 25 ---- TOTAL ENERGY FOR 1875 -TH ITER= -78.605164426571 edel = -0.515791D-06 : SOLVER = SUBMAT + RMM3 KI= 30.032204359363 HA= 300.284539776681 XC= -23.844679537551 LO= -627.429636460278 NL= 17.367419312259 EW= 224.984988122955 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 1875) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.47 8 1 2 11 betar_dot_Psi 0.03000 18.63 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 17.39 36 3 4 8 m_XC_cal_potential 0.02300 14.29 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.70 2 5 6 22 m_CD_softpart 0.00700 4.35 1 6 7 12 energy_eigen_values 0.00400 2.48 2 7 8 10 modified_gram_schmidt 0.00300 1.86 2 8 9 25 m_CD_mix_pulay 0.00100 0.62 1 9 Total cputime of ( 1875 )-th iteration 0.16100 / 403.156 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1876 40 1 26 ---- TOTAL ENERGY FOR 1876 -TH ITER= -78.605164359387 edel = 0.671835D-07 : SOLVER = SUBMAT + RMM3 KI= 30.032354901267 HA= 300.294878317762 XC= -23.844736669384 LO= -627.440116617977 NL= 17.367467585991 EW= 224.984988122955 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1877 40 1 27 ---- TOTAL ENERGY FOR 1877 -TH ITER= -78.605164509981 edel = -0.150594D-06 : SOLVER = SUBMAT + RMM3 KI= 30.032235316987 HA= 300.289096281884 XC= -23.844688936794 LO= -627.434217154960 NL= 17.367421859948 EW= 224.984988122955 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1878 40 1 28 ---- TOTAL ENERGY FOR 1878 -TH ITER= -78.605164528130 edel = -0.181491D-07 : SOLVER = SUBMAT + RMM3 KI= 30.032215116018 HA= 300.287933148722 XC= -23.844681006977 LO= -627.433036157265 NL= 17.367416248416 EW= 224.984988122955 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1879 40 1 29 ---- TOTAL ENERGY FOR 1879 -TH ITER= -78.605164532070 edel = -0.394026D-08 : SOLVER = SUBMAT + RMM3 KI= 30.032227526935 HA= 300.288595500813 XC= -23.844685443535 LO= -627.433716608715 NL= 17.367426369477 EW= 224.984988122955 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1880 40 1 30 ---- TOTAL ENERGY FOR 1880 -TH ITER= -78.605164545344 edel = -0.132737D-07 : SOLVER = SUBMAT + RMM3 KI= 30.032191076281 HA= 300.286498887582 XC= -23.844670908382 LO= -627.431586118192 NL= 17.367414394412 EW= 224.984988122955 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 1880) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 24.26 8 1 2 11 betar_dot_Psi 0.03100 18.34 10 2 3 13 m_ES_WF_in_Rspace(1) 0.03000 17.75 36 3 4 8 m_XC_cal_potential 0.02300 13.61 2 4 5 16 evolve_WFs_in_subspace 0.01300 7.69 2 5 6 10 modified_gram_schmidt 0.01000 5.92 2 6 7 22 m_CD_softpart 0.00700 4.14 1 7 8 12 energy_eigen_values 0.00500 2.96 2 8 9 25 m_CD_mix_pulay 0.00200 1.18 1 9 10 23 m_CD_hardpart 0.00100 0.59 1 10 Total cputime of ( 1880 )-th iteration 0.16900 / 403.969 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1881 40 1 31 ---- TOTAL ENERGY FOR 1881 -TH ITER= -78.605164547592 edel = -0.224830D-08 : SOLVER = SUBMAT + RMM3 KI= 30.032187421394 HA= 300.286456247089 XC= -23.844669566069 LO= -627.431538437953 NL= 17.367411664992 EW= 224.984988122955 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 1881) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 24.84 8 1 2 11 betar_dot_Psi 0.03200 19.88 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 16.77 36 3 4 8 m_XC_cal_potential 0.02300 14.29 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.07 2 5 6 22 m_CD_softpart 0.00700 4.35 1 6 7 12 energy_eigen_values 0.00400 2.48 2 7 8 10 modified_gram_schmidt 0.00300 1.86 2 8 9 25 m_CD_mix_pulay 0.00100 0.62 1 9 Total cputime of ( 1881 )-th iteration 0.16100 / 404.131 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1882 40 1 32 ---- TOTAL ENERGY FOR 1882 -TH ITER= -78.605164548794 edel = -0.120151D-08 : SOLVER = SUBMAT + RMM3 KI= 30.032180063880 HA= 300.286148577979 XC= -23.844666454257 LO= -627.431222687934 NL= 17.367407828583 EW= 224.984988122955 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1202D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 1882 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 2 8.406241 5.415325 10.598124 0.000253 0.000000 0.000976 0.001008 !forc 2 12 5.656121 1.805108 35.901122 -0.000253 0.000000 -0.000976 0.001008 !forc 3 4 10.462400 1.805108 9.098091 0.000032 0.000000 0.000944 0.000945 !forc 4 14 3.599962 5.415325 37.401155 -0.000032 0.000000 -0.000944 0.000945 !forc 5 1 4.289965 5.415325 12.019179 0.000345 0.000000 0.000808 0.000879 !forc 6 11 9.772397 1.805108 34.480067 -0.000345 0.000000 -0.000808 0.000879 !forc 7 13 10.256607 5.415325 37.210591 0.000047 0.000000 -0.000681 0.000683 !forc 8 3 3.805755 1.805108 9.288655 -0.000047 0.000000 0.000681 0.000683 !forc 9 5 0.060946 1.805108 6.841300 -0.000128 0.000000 0.000641 0.000654 !forc 10 15 -0.227798 5.415325 39.708621 0.000128 0.000000 -0.000641 0.000654 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 41325 newldg = 13755 Ewald sum = 0.224775190452D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 1882) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04300 20.67 8 1 2 11 betar_dot_Psi 0.03600 17.31 12 2 3 13 m_ES_WF_in_Rspace(1) 0.03500 16.83 42 3 4 8 m_XC_cal_potential 0.03500 16.83 3 4 5 26 m_Force_term_drv_of_flmt 0.01500 7.21 1 5 6 16 evolve_WFs_in_subspace 0.01300 6.25 2 6 7 12 energy_eigen_values 0.01200 5.77 4 7 8 22 m_CD_softpart 0.00700 3.37 1 8 9 10 modified_gram_schmidt 0.00400 1.92 4 9 10 23 m_CD_hardpart 0.00100 0.48 1 10 Total cputime of ( 1882 )-th iteration 0.20800 / 404.338 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1883 40 2 1 ---- TOTAL ENERGY FOR 1883 -TH ITER= -78.605191575361 edel = -0.270266D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.029227381291 HA= 300.076153765205 XC= -23.843419009309 LO= -627.008785537213 NL= 17.366441372617 EW= 224.775190452049 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 1883) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06000 22.99 6 1 2 17 decide_correction_vector 0.05500 21.07 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 16.86 54 3 4 15 m_ES_Vnonlocal_W 0.04400 16.86 8 4 5 20 prepare_Hloc_phi 0.03800 14.56 6 5 6 11 betar_dot_Psi 0.03000 11.49 10 6 7 8 m_XC_cal_potential 0.02300 8.81 2 7 8 16 evolve_WFs_in_subspace 0.01200 4.60 2 8 9 22 m_CD_softpart 0.00800 3.07 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.68 6 10 Total cputime of ( 1883 )-th iteration 0.26100 / 404.599 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1884 40 2 2 ---- TOTAL ENERGY FOR 1884 -TH ITER= -78.605191614286 edel = -0.389251D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.029105069567 HA= 300.067085693364 XC= -23.843379709872 LO= -626.999732919280 NL= 17.366539799886 EW= 224.775190452049 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1885 40 2 3 ---- TOTAL ENERGY FOR 1885 -TH ITER= -78.605191752672 edel = -0.138386D-06 : SOLVER = SUBMAT + RMM3 KI= 30.029152338643 HA= 300.069807170286 XC= -23.843402800520 LO= -627.002514036035 NL= 17.366575122905 EW= 224.775190452049 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 8 Subroutines ( 1885) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.62 8 1 2 11 betar_dot_Psi 0.03000 18.75 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02600 16.25 36 3 4 8 m_XC_cal_potential 0.02400 15.00 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.75 2 5 6 22 m_CD_softpart 0.00700 4.38 1 6 7 12 energy_eigen_values 0.00400 2.50 2 7 8 10 modified_gram_schmidt 0.00300 1.88 2 8 Total cputime of ( 1885 )-th iteration 0.16000 / 405.019 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1886 40 2 4 ---- TOTAL ENERGY FOR 1886 -TH ITER= -78.605191847587 edel = -0.949149D-07 : SOLVER = SUBMAT + RMM3 KI= 30.029188108333 HA= 300.072773797351 XC= -23.843415743393 LO= -627.005520330815 NL= 17.366591868888 EW= 224.775190452049 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1887 40 2 5 ---- TOTAL ENERGY FOR 1887 -TH ITER= -78.605191918224 edel = -0.706370D-07 : SOLVER = SUBMAT + RMM3 KI= 30.029259280166 HA= 300.078735512908 XC= -23.843443567102 LO= -627.011567529791 NL= 17.366633933547 EW= 224.775190452049 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1888 40 2 6 ---- TOTAL ENERGY FOR 1888 -TH ITER= -78.605191921149 edel = -0.292545D-08 : SOLVER = SUBMAT + RMM3 KI= 30.029253552736 HA= 300.078722019254 XC= -23.843439925514 LO= -627.011552634277 NL= 17.366634614603 EW= 224.775190452049 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1889 40 2 7 ---- TOTAL ENERGY FOR 1889 -TH ITER= -78.605191921481 edel = -0.331568D-09 : SOLVER = SUBMAT + RMM3 KI= 30.029254966029 HA= 300.078852379427 XC= -23.843439956247 LO= -627.011689165638 NL= 17.366639402898 EW= 224.775190452049 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.3316D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.959280330156D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 1889 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 2 8.407125 5.415325 10.601540 0.000246 0.000000 0.000927 0.000959 !forc 2 12 5.655237 1.805108 35.897706 -0.000246 0.000000 -0.000927 0.000959 !forc 3 4 10.462512 1.805108 9.101396 0.000025 0.000000 0.000852 0.000852 !forc 4 14 3.599850 5.415325 37.397850 -0.000025 0.000000 -0.000852 0.000852 !forc 5 1 4.291173 5.415325 12.022007 0.000268 0.000000 0.000773 0.000818 !forc 6 11 9.771189 1.805108 34.477239 -0.000268 0.000000 -0.000773 0.000818 !forc 7 13 10.256771 5.415325 37.208207 -0.000012 0.000000 -0.000671 0.000671 !forc 8 3 3.805591 1.805108 9.291039 0.000012 0.000000 0.000671 0.000671 !forc 9 5 0.060496 1.805108 6.843544 -0.000110 0.000000 0.000600 0.000610 !forc 10 15 -0.227349 5.415325 39.706378 0.000110 0.000000 -0.000600 0.000610 STRESS TENSOR KI 0.0041626751 0.0000000000 0.0000115520 0.0000000000 0.0041662527 0.0000000000 0.0000115520 0.0000000000 0.0042289709 STRESS TENSOR G1 -0.0004129778 -0.0000000000 -0.0000044505 -0.0000000000 -0.0004112809 0.0000000000 -0.0000044505 0.0000000000 -0.0004229461 STRESS TENSOR G2 0.0002926208 0.0000000000 0.0000029480 0.0000000000 0.0002925100 -0.0000000000 0.0000029480 -0.0000000000 0.0002986475 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014070280 -0.0000000000 0.0000000000 -0.0000000000 -0.0014070280 0.0000000000 0.0000000000 0.0000000000 -0.0014070280 STRESS TENSOR XC -0.0015273849 -0.0000000000 -0.0000015024 -0.0000000000 -0.0015257989 0.0000000000 -0.0000015024 0.0000000000 -0.0015313266 STRESS TENSOR LO -0.1267706611 -0.0000000000 0.0015688109 -0.0000000000 -0.1286376535 0.0000000000 0.0015688109 0.0000000000 0.1224324729 STRESS TENSOR HA 0.0612654953 0.0000000000 -0.0006021577 0.0000000000 0.0620468727 -0.0000000000 -0.0006021577 -0.0000000000 -0.0605675010 STRESS TENSOR NL 0.0050934705 0.0000000000 -0.0000505345 0.0000000000 0.0050954365 0.0000000000 -0.0000505345 0.0000000000 0.0050624289 STRESS TENSOR EW 0.0577785012 0.0000000000 -0.0009234662 0.0000000000 0.0588474159 -0.0000000000 -0.0009234662 -0.0000000000 -0.0696266812 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000020961 -0.0000000000 0.0000027021 -0.0000000000 -0.0000074746 0.0000000000 0.0000027021 0.0000000000 -0.0000016360 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000020961 -0.0000000000 0.0000027021 -0.0000000000 -0.0000074746 0.0000000000 0.0000027021 0.0000000000 -0.0000016360 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.29117288 5.41532461 12.02200685 0.3046071 0.7500000 0.2585921 !ion 2 8.40712500 5.41532461 10.60153971 0.5935136 0.7500000 0.2283917 !ion 3 3.80559056 1.80510820 9.29103875 0.2697930 0.2500000 0.1998867 !ion 4 10.46251226 1.80510820 9.10139610 0.7375860 0.2500000 0.1963220 !ion 5 0.06049622 1.80510820 6.84354428 0.0059755 0.2500000 0.1470217 !ion 6 6.97910867 1.80510820 6.15882779 0.4920351 0.2500000 0.1328415 !ion 7 0.00375984 5.41532461 4.20217425 0.0013228 0.7500000 0.0902739 !ion 8 7.12675277 5.41532461 3.59174601 0.5017647 0.7500000 0.0777053 !ion 9 3.36757799 5.41532461 1.27978457 0.2369919 0.7500000 0.0277507 !ion 10 10.86894560 5.41532461 1.25676865 0.7641735 0.7500000 0.0278302 !ion 11 9.77118905 1.80510820 34.47723903 0.6953929 0.2500000 0.7414079 !ion 12 5.65523693 1.80510820 35.89770617 0.4064864 0.2500000 0.7716083 !ion 13 10.25677137 5.41532461 37.20820713 0.7302070 0.7500000 0.8001133 !ion 14 3.59984966 5.41532461 37.39784977 0.2624140 0.7500000 0.8036780 !ion 15 -0.22734897 5.41532461 39.70637765 -0.0059755 0.7500000 0.8529783 !ion 16 7.08325326 5.41532461 40.34041809 0.5079649 0.7500000 0.8671585 !ion 17 -0.17061259 1.80510820 42.34774768 -0.0013228 0.2500000 0.9097261 !ion 18 6.93560916 1.80510820 42.90749987 0.4982353 0.2500000 0.9222947 !ion 19 10.69478394 1.80510820 45.21946131 0.7630081 0.2500000 0.9722493 !ion 20 3.19341632 1.80510820 45.24247722 0.2358265 0.2500000 0.9721698 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05034776 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.002510 0.013094 0.020219 0.067587 0.079034 0.095192 ik = 2 0.026366 0.039019 0.045649 0.094757 0.095964 0.125892 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 10 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.04000 8 2 3 11 betar_dot_Psi 0.03200 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02600 36 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01300 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00400 2 8 9 10 modified_gram_schmidt 0.00300 2 9 10 30 m_CD_wd_chgq 0.00100 1 10 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.304607 0.750000 0.258592 4.2912 5.4153 12.0220 1 1 1 !** 2 0.593514 0.750000 0.228392 8.4071 5.4153 10.6015 1 1 1 !** 3 0.269793 0.250000 0.199887 3.8056 1.8051 9.2910 1 1 1 !** 4 0.737586 0.250000 0.196322 10.4625 1.8051 9.1014 1 1 1 !** 5 0.005976 0.250000 0.147022 0.0605 1.8051 6.8435 1 1 1 !** 6 0.492035 0.250000 0.132842 6.9791 1.8051 6.1588 1 1 1 !** 7 0.001323 0.750000 0.090274 0.0038 5.4153 4.2022 1 1 1 !** 8 0.501765 0.750000 0.077705 7.1268 5.4153 3.5917 1 1 1 !** 9 0.236992 0.750000 0.027751 3.3676 5.4153 1.2798 1 1 1 !** 10 0.764174 0.750000 0.027830 10.8689 5.4153 1.2568 1 1 1 !** 11 0.695393 0.250000 0.741408 9.7712 1.8051 34.4772 1 1 1 !** 12 0.406486 0.250000 0.771608 5.6552 1.8051 35.8977 1 1 1 !** 13 0.730207 0.750000 0.800113 10.2568 5.4153 37.2082 1 1 1 !** 14 0.262414 0.750000 0.803678 3.5998 5.4153 37.3978 1 1 1 !** 15 -0.005976 0.750000 0.852978 -0.2273 5.4153 39.7064 1 1 1 !** 16 0.507965 0.750000 0.867158 7.0833 5.4153 40.3404 1 1 1 !** 17 -0.001323 0.250000 0.909726 -0.1706 1.8051 42.3477 1 1 1 !** 18 0.498235 0.250000 0.922295 6.9356 1.8051 42.9075 1 1 1 !** 19 0.763008 0.250000 0.972249 10.6948 1.8051 45.2195 1 1 1 !** 20 0.235826 0.250000 0.972170 3.1934 1.8051 45.2425 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2292146769 0.0000000000 -0.0506760533 b_vector -0.0000000000 7.2204328197 -0.0000000000 c_vector -0.1668527480 -0.0000000000 46.5499219316 -- stress tensor obtained from iteration_unit_cell 40 -- 0.0000020961 -0.0000000000 0.0000027021 -0.0000000000 -0.0000074746 0.0000000000 0.0000027021 0.0000000000 -0.0000016360 -- current cps and pos -- 4.2911728788 5.4153246147 12.0220068494 0.3046070907 0.7500000000 0.2585921229 8.4071249970 5.4153246147 10.6015397130 0.5935136249 0.7500000000 0.2283917180 3.8055905614 1.8051082049 9.2910387502 0.2697929784 0.2500000000 0.1998867110 10.4625122640 1.8051082049 9.1013961045 0.7375859714 0.2500000000 0.1963220060 0.0604962233 1.8051082049 6.8435442801 0.0059755366 0.2500000000 0.1470216665 6.9791086692 1.8051082049 6.1588277878 0.4920351404 0.2500000000 0.1328415157 0.0037598378 5.4153246147 4.2021742520 0.0013227912 0.7500000000 0.0902738632 7.1267527677 5.4153246147 3.5917460129 0.5017647330 0.7500000000 0.0777052532 3.3675779910 5.4153246147 1.2797845703 0.2369918758 0.7500000000 0.0277507315 10.8689456048 5.4153246147 1.2567686544 0.7641735260 0.7500000000 0.0278302068 9.7711890500 1.8051082049 34.4772390288 0.6953929093 0.2500000000 0.7414078771 5.6552369319 1.8051082049 35.8977061653 0.4064863751 0.2500000000 0.7716082820 10.2567713674 5.4153246147 37.2082071281 0.7302070216 0.7500000000 0.8001132890 3.5998496649 5.4153246147 37.3978497738 0.2624140286 0.7500000000 0.8036779940 -0.2273489713 5.4153246147 39.7063776515 -0.0059755366 0.7500000000 0.8529783335 7.0832532597 5.4153246147 40.3404180905 0.5079648596 0.7500000000 0.8671584843 -0.1706125858 1.8051082049 42.3477476796 -0.0013227912 0.2500000000 0.9097261368 6.9356091611 1.8051082049 42.9074998654 0.4982352670 0.2500000000 0.9222947468 10.6947839379 1.8051082049 45.2194613079 0.7630081242 0.2500000000 0.9722492685 3.1934163240 1.8051082049 45.2424772239 0.2358264740 0.2500000000 0.9721697932 -- max. stress : 0.0000074746 -- -- force acting on the unit cell -- a_vector 0.0000296894 -0.0000000000 0.0000385316 b_vector -0.0000000000 -0.0000539697 0.0000000000 c_vector 0.0001254327 0.0000000000 -0.0000766076 !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0005502909 -0.0000000000 0.0004120767 b_vector -0.0000000000 -0.0002931904 -0.0000000000 c_vector 0.0013086633 0.0000000000 -0.0086398277 max: 0.0086398277 -- new lattice -- a_vector 14.2297649678 0.0000000000 -0.0502639767 b_vector -0.0000000000 7.2201396292 -0.0000000000 c_vector -0.1655440848 0.0000000000 46.5412821039 -- new cps and pos -- 4.2916789114 5.4151047219 12.0198981795 0.3046070907 0.7500000000 0.2585921229 8.4077504900 5.4151047219 10.5998110210 0.5935136249 0.7500000000 0.2283917180 3.8060006104 1.8050349073 9.2894229389 0.2697929784 0.2500000000 0.1998867110 10.4631750702 1.8050349073 9.1000038582 0.7375859714 0.2500000000 0.1963220060 0.0606919135 1.8050349073 6.8422765006 0.0059755366 0.2500000000 0.1470216665 6.9795532764 1.8050349073 6.1578828162 0.4920351404 0.2500000000 0.1328415157 0.0038787038 5.4151047219 4.2013948464 0.0013227912 0.7500000000 0.0902738632 7.1271305743 5.4151047219 3.5912814184 0.5017647330 0.7500000000 0.0777052532 3.3677447218 5.4151047219 1.2796424676 0.2369918758 0.7500000000 0.0277507315 10.8694025429 5.4151047219 1.2568431043 0.7641735260 0.7500000000 0.0278302068 9.7725419716 1.8050349073 34.4711199477 0.6953929093 0.2500000000 0.7414078771 5.6564703930 1.8050349073 35.8912071062 0.4064863751 0.2500000000 0.7716082820 10.2582202725 5.4151047219 37.2015951884 0.7302070216 0.7500000000 0.8001132890 3.6010458128 5.4151047219 37.3910142691 0.2624140286 0.7500000000 0.8036779940 -0.2262359982 5.4151047219 39.6990056033 -0.0059755366 0.7500000000 0.8529783335 7.0846676066 5.4151047219 40.3331353111 0.5079648596 0.7500000000 0.8671584843 -0.1694227886 1.8050349073 42.3398872575 -0.0013227912 0.2500000000 0.9097261368 6.9370903087 1.8050349073 42.8997367088 0.4982352670 0.2500000000 0.9222947468 10.6964761612 1.8050349073 45.2113756596 0.7630081242 0.2500000000 0.9722492685 3.1948183401 1.8050349073 45.2341750230 0.2358264740 0.2500000000 0.9721697932 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4416 -0.0000 0.0005 14.2298 -0.0000 -0.1655 0.0000 0.8702 0.0000 0.0000 7.2201 0.0000 0.0016 -0.0000 0.1350 -0.0503 -0.0000 46.5413 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.22985 a2= 7.22014 a3= 46.54158 a.u. a = 90.00000 b = 90.40618 g = 90.00000 deg. axis angle 18.78059 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4416 -0.0000 0.0005 14.2298 -0.0000 -0.1655 0.0000 0.8702 0.0000 0.0000 7.2201 0.0000 0.0016 -0.0000 0.1350 -0.0503 -0.0000 46.5413 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.291678911 5.415104722 12.019898180 0.000000000 2 8.407750490 5.415104722 10.599811021 0.000000000 3 3.806000610 1.805034907 9.289422939 0.000000000 4 10.463175070 1.805034907 9.100003858 0.000000000 5 0.060691913 1.805034907 6.842276501 0.000000000 6 6.979553276 1.805034907 6.157882816 0.000000000 7 0.003878704 5.415104722 4.201394846 0.000000000 8 7.127130574 5.415104722 3.591281418 0.000000000 9 3.367744722 5.415104722 1.279642468 0.000000000 10 10.869402543 5.415104722 1.256843104 0.000000000 11 9.772541972 1.805034907 34.471119948 0.000000000 12 5.656470393 1.805034907 35.891207106 0.000000000 13 10.258220273 5.415104722 37.201595188 0.000000000 14 3.601045813 5.415104722 37.391014269 0.000000000 15 -0.226235998 5.415104722 39.699005603 0.000000000 16 7.084667607 5.415104722 40.333135311 0.000000000 17 -0.169422789 1.805034907 42.339887257 0.000000000 18 6.937090309 1.805034907 42.899736709 0.000000000 19 10.696476161 1.805034907 45.211375660 0.000000000 20 3.194818340 1.805034907 45.234175023 0.000000000 === Symmetrized internal coordinates === 1 0.304607091 0.750000000 0.258592123 2 0.593513625 0.750000000 0.228391718 3 0.269792978 0.250000000 0.199886711 4 0.737585971 0.250000000 0.196322006 5 0.005975537 0.250000000 0.147021666 6 0.492035140 0.250000000 0.132841516 7 0.001322791 0.750000000 0.090273863 8 0.501764733 0.750000000 0.077705253 9 0.236991876 0.750000000 0.027750731 10 0.764173526 0.750000000 0.027830207 11 0.695392909 0.250000000 0.741407877 12 0.406486375 0.250000000 0.771608282 13 0.730207022 0.750000000 0.800113289 14 0.262414029 0.750000000 0.803677994 15 -0.005975537 0.750000000 0.852978334 16 0.507964860 0.750000000 0.867158484 17 -0.001322791 0.250000000 0.909726137 18 0.498235267 0.250000000 0.922294747 19 0.763008124 0.250000000 0.972249269 20 0.235826474 0.250000000 0.972169793 === Lattice parameters === a ,b ,c = 14.22985374 7.22013963 46.54157652 Bohr alpha,beta,gamma = 90.00000000 90.40618198 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 3.6101 0.0000 1.0000 0.0000 0.5000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 3.6101 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 60 KNXP,KNYP,KNZP = 19 10 60 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 60 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5189 41317 41317 !pwBS kgp_reduced = 41317 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 41317 !kgp = 41317 !kgp_reduced = 41317 !|| ista_kngp, iend_kngp = 1, 2066, mp_kngp = 2066, kngp = 41317 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 633 n_rGpv = 19 10 60 mmdim = 38 20 120 !pwBS: g_list size = 38 20 120 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 83942976 55440768 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 82604800 55359936 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3263 0.0671 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1088 0.0671 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5192 5192 6455 !# JJT(=sum(iba)) = 10338 MEAN GRV = 3.99991448 !# pwbs kg_gamma = 0 ! iba( 1) = 5146, nbase( 5146, 1) = 6455 ! iba( 2) = 5192, nbase( 5192, 2) = 5863 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2066, mp_kgpm = 2066, kgpm = 41317 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5146 <> !|| ik = 2 iba( 2) = 5192 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.001996795404 !PP TOTAL ENERGY CORRECTION FROM PS = -0.1996795404D-02 alf = 2.166667 aamin = 13.000000 ! kg = 41317 newldg = 13753 Ewald sum = 0.224714382378D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 13 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.88600 1 1 2 8 m_XC_cal_potential 0.08900 4 2 3 15 m_ES_Vnonlocal_W 0.04000 8 3 4 11 betar_dot_Psi 0.03800 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03000 42 5 6 2 m_PP_vanderbilt_type 0.01700 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 16 evolve_WFs_in_subspace 0.01300 2 8 9 4 m_PP_local_part 0.01100 1 9 10 12 energy_eigen_values 0.00900 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00500 4 12 13 30 m_CD_wd_chgq 0.00100 1 13 <> ---- iteration(total, unitcell, ionic, elelctronic) = 1890 41 1 1 ---- TOTAL ENERGY FOR 1890 -TH ITER= -48.452978719075 edel = 0.301522D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.521727271864 HA= 230.408883443163 XC= -21.928560058777 LO= -550.849957112575 NL= 17.680545359543 EW= 224.714382377706 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 879, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 1890) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06200 23.66 6 1 2 17 decide_correction_vector 0.05400 20.61 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 16.79 54 3 4 15 m_ES_Vnonlocal_W 0.04300 16.41 8 4 5 20 prepare_Hloc_phi 0.03800 14.50 6 5 6 11 betar_dot_Psi 0.02900 11.07 10 6 7 8 m_XC_cal_potential 0.02400 9.16 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.34 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.67 6 9 10 22 m_CD_softpart 0.00700 2.67 1 10 Total cputime of ( 1890 )-th iteration 0.26200 / 407.007 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1891 41 1 2 ---- TOTAL ENERGY FOR 1891 -TH ITER= -76.194048665444 edel = -0.277411D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.752500067556 HA= 316.427578125758 XC= -24.265878487850 LO= -646.570643051879 NL= 20.748012303265 EW= 224.714382377706 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 17, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1892 41 1 3 ---- TOTAL ENERGY FOR 1892 -TH ITER= -77.848570292694 edel = -0.165452D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.625566800116 HA= 315.833611954177 XC= -24.376561378624 LO= -645.326952458453 NL= 19.681382412384 EW= 224.714382377706 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1893 41 1 4 ---- TOTAL ENERGY FOR 1893 -TH ITER= -78.203729689423 edel = -0.355159D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.175611687577 HA= 314.400347799229 XC= -24.264685372277 LO= -643.141834763341 NL= 18.912448581684 EW= 224.714382377706 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1894 41 1 5 ---- TOTAL ENERGY FOR 1894 -TH ITER= -78.420368881898 edel = -0.216639D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.320148574326 HA= 310.974621014945 XC= -23.956934204986 LO= -638.125054627758 NL= 17.652467983870 EW= 224.714382377706 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1895 41 1 6 ---- TOTAL ENERGY FOR 1895 -TH ITER= -78.459644130540 edel = -0.392752D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.340675847715 HA= 310.022441772815 XC= -23.961922967588 LO= -637.202564299517 NL= 17.627343138329 EW= 224.714382377706 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1896 41 1 7 ---- TOTAL ENERGY FOR 1896 -TH ITER= -78.535689470258 edel = -0.760453D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.276249388939 HA= 306.959676621188 XC= -23.940230102557 LO= -634.031449686284 NL= 17.485681930751 EW= 224.714382377706 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1897 41 1 8 ---- TOTAL ENERGY FOR 1897 -TH ITER= -78.558585998541 edel = -0.228965D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.179852336159 HA= 305.697001920394 XC= -23.904210437540 LO= -632.646515833951 NL= 17.400903638691 EW= 224.714382377706 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 696, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1898 41 1 9 ---- TOTAL ENERGY FOR 1898 -TH ITER= -78.590893693290 edel = -0.323077D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.127880679712 HA= 303.004288120411 XC= -23.883084903744 LO= -629.955679672342 NL= 17.401319704966 EW= 224.714382377706 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1965, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1899 41 1 10 ---- TOTAL ENERGY FOR 1899 -TH ITER= -78.598266862432 edel = -0.737317D-02 : SOLVER = SUBMAT + PKOSUGI KI= 30.107821755834 HA= 301.933792556479 XC= -23.875785690256 LO= -628.874629124795 NL= 17.396151262600 EW= 224.714382377706 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2900, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1900 41 1 11 ---- TOTAL ENERGY FOR 1900 -TH ITER= -78.600954806202 edel = -0.268794D-02 : SOLVER = SUBMAT + RMM3 KI= 30.096703866518 HA= 301.518071881259 XC= -23.870803763751 LO= -628.460254949114 NL= 17.400945781180 EW= 224.714382377706 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3584, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 1900) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.62 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03100 19.38 36 2 3 11 betar_dot_Psi 0.03000 18.75 10 3 4 8 m_XC_cal_potential 0.02400 15.00 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.12 2 5 6 22 m_CD_softpart 0.00700 4.38 1 6 7 12 energy_eigen_values 0.00600 3.75 2 7 8 10 modified_gram_schmidt 0.00400 2.50 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 1900 )-th iteration 0.16000 / 409.528 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1901 41 1 12 ---- TOTAL ENERGY FOR 1901 -TH ITER= -78.602581497626 edel = -0.162669D-02 : SOLVER = SUBMAT + RMM3 KI= 30.090638266454 HA= 301.162106550767 XC= -23.867657259446 LO= -628.100617868304 NL= 17.398566435196 EW= 224.714382377706 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4540, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1902 41 1 13 ---- TOTAL ENERGY FOR 1902 -TH ITER= -78.604078217382 edel = -0.149672D-02 : SOLVER = SUBMAT + RMM3 KI= 30.067490778952 HA= 300.791786471385 XC= -23.857137158982 LO= -627.706002254523 NL= 17.385401568081 EW= 224.714382377706 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4323, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1903 41 1 14 ---- TOTAL ENERGY FOR 1903 -TH ITER= -78.604941421157 edel = -0.863204D-03 : SOLVER = SUBMAT + RMM3 KI= 30.046523340800 HA= 300.284264659052 XC= -23.849842635817 LO= -627.171852854910 NL= 17.371583692013 EW= 224.714382377706 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1790, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1904 41 1 15 ---- TOTAL ENERGY FOR 1904 -TH ITER= -78.605042041600 edel = -0.100620D-03 : SOLVER = SUBMAT + RMM3 KI= 30.035547222031 HA= 300.174531915687 XC= -23.846362193379 LO= -627.050080244593 NL= 17.366938880946 EW= 224.714382377706 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1905 41 1 16 ---- TOTAL ENERGY FOR 1905 -TH ITER= -78.605131579180 edel = -0.895376D-04 : SOLVER = SUBMAT + RMM3 KI= 30.027890529312 HA= 300.051904180737 XC= -23.843262139290 LO= -626.919003290273 NL= 17.362956762628 EW= 224.714382377706 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1906 41 1 17 ---- TOTAL ENERGY FOR 1906 -TH ITER= -78.605169996253 edel = -0.384171D-04 : SOLVER = SUBMAT + RMM3 KI= 30.031200655924 HA= 300.056496711295 XC= -23.844343209713 LO= -626.929435706396 NL= 17.366529174931 EW= 224.714382377706 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1907 41 1 18 ---- TOTAL ENERGY FOR 1907 -TH ITER= -78.605177635635 edel = -0.763938D-05 : SOLVER = SUBMAT + RMM3 KI= 30.031880201894 HA= 300.003836625270 XC= -23.844555090918 LO= -626.878067629840 NL= 17.367345880252 EW= 224.714382377706 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1908 41 1 19 ---- TOTAL ENERGY FOR 1908 -TH ITER= -78.605179901138 edel = -0.226550D-05 : SOLVER = SUBMAT + RMM3 KI= 30.031997007975 HA= 300.001478440267 XC= -23.844547331234 LO= -626.876145128632 NL= 17.367654732780 EW= 224.714382377706 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1909 41 1 20 ---- TOTAL ENERGY FOR 1909 -TH ITER= -78.605181667987 edel = -0.176685D-05 : SOLVER = SUBMAT + RMM3 KI= 30.031880184515 HA= 300.009932178822 XC= -23.844512568694 LO= -626.884322722519 NL= 17.367458882184 EW= 224.714382377706 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1910 41 1 21 ---- TOTAL ENERGY FOR 1910 -TH ITER= -78.605182104252 edel = -0.436265D-06 : SOLVER = SUBMAT + RMM3 KI= 30.031659025600 HA= 300.008679833634 XC= -23.844430251447 LO= -626.882759831259 NL= 17.367286741515 EW= 224.714382377706 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1911 41 1 22 ---- TOTAL ENERGY FOR 1911 -TH ITER= -78.605182722980 edel = -0.618728D-06 : SOLVER = SUBMAT + RMM3 KI= 30.031627659972 HA= 300.021845976535 XC= -23.844413569100 LO= -626.895837681324 NL= 17.367212513231 EW= 224.714382377706 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1912 41 1 23 ---- TOTAL ENERGY FOR 1912 -TH ITER= -78.605182773376 edel = -0.503965D-07 : SOLVER = SUBMAT + RMM3 KI= 30.031554530165 HA= 300.025565666516 XC= -23.844382303687 LO= -626.899489691056 NL= 17.367186646980 EW= 224.714382377706 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1913 41 1 24 ---- TOTAL ENERGY FOR 1913 -TH ITER= -78.605182871630 edel = -0.982536D-07 : SOLVER = SUBMAT + RMM3 KI= 30.031490879692 HA= 300.020959203545 XC= -23.844361128180 LO= -626.894815213818 NL= 17.367161009425 EW= 224.714382377706 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1914 41 1 25 ---- TOTAL ENERGY FOR 1914 -TH ITER= -78.605182906270 edel = -0.346403D-07 : SOLVER = SUBMAT + RMM3 KI= 30.031469063172 HA= 300.019985884532 XC= -23.844351904624 LO= -626.893825994655 NL= 17.367157667598 EW= 224.714382377706 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1915 41 1 26 ---- TOTAL ENERGY FOR 1915 -TH ITER= -78.605182918161 edel = -0.118905D-07 : SOLVER = SUBMAT + RMM3 KI= 30.031472620003 HA= 300.020383724376 XC= -23.844352864021 LO= -626.894229316699 NL= 17.367160540474 EW= 224.714382377706 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1916 41 1 27 ---- TOTAL ENERGY FOR 1916 -TH ITER= -78.605182927251 edel = -0.909009D-08 : SOLVER = SUBMAT + RMM3 KI= 30.031487164393 HA= 300.020752734878 XC= -23.844357493630 LO= -626.894623015189 NL= 17.367175304590 EW= 224.714382377706 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1917 41 1 28 ---- TOTAL ENERGY FOR 1917 -TH ITER= -78.605182935498 edel = -0.824693D-08 : SOLVER = SUBMAT + RMM3 KI= 30.031485796413 HA= 300.019749138168 XC= -23.844357034883 LO= -626.893617293380 NL= 17.367174080477 EW= 224.714382377706 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1918 41 1 29 ---- TOTAL ENERGY FOR 1918 -TH ITER= -78.605182937758 edel = -0.226036D-08 : SOLVER = SUBMAT + RMM3 KI= 30.031476720152 HA= 300.019502130094 XC= -23.844353377617 LO= -626.893357155234 NL= 17.367166367140 EW= 224.714382377706 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1919 41 1 30 ---- TOTAL ENERGY FOR 1919 -TH ITER= -78.605182939274 edel = -0.151549D-08 : SOLVER = SUBMAT + RMM3 KI= 30.031472893747 HA= 300.019561433880 XC= -23.844351824898 LO= -626.893410727111 NL= 17.367162907402 EW= 224.714382377706 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1515D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.982130598316D-03 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 1919 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 2 8.407750 5.415105 10.599811 0.000231 0.000000 0.000955 0.000982 !forc 2 12 5.656470 1.805035 35.891207 -0.000231 0.000000 -0.000955 0.000982 !forc 3 4 10.463175 1.805035 9.100004 0.000034 0.000000 0.000870 0.000871 !forc 4 14 3.601046 5.415105 37.391014 -0.000034 0.000000 -0.000870 0.000871 !forc 5 1 4.291679 5.415105 12.019898 0.000275 0.000000 0.000807 0.000852 !forc 6 11 9.772542 1.805035 34.471120 -0.000275 0.000000 -0.000807 0.000852 !forc 7 13 10.258220 5.415105 37.201595 0.000017 0.000000 -0.000679 0.000679 !forc 8 3 3.806001 1.805035 9.289423 -0.000017 0.000000 0.000679 0.000679 !forc 9 5 0.060692 1.805035 6.842277 -0.000100 0.000000 0.000627 0.000635 !forc 10 15 -0.226236 5.415105 39.699006 0.000100 0.000000 -0.000627 0.000635 STRESS TENSOR KI 0.0041635582 0.0000000000 0.0000115210 0.0000000000 0.0041673184 -0.0000000000 0.0000115210 -0.0000000000 0.0042303028 STRESS TENSOR G1 -0.0004130411 -0.0000000000 -0.0000044493 -0.0000000000 -0.0004113389 0.0000000000 -0.0000044493 0.0000000000 -0.0004230284 STRESS TENSOR G2 0.0002926684 0.0000000000 0.0000029474 0.0000000000 0.0002925535 -0.0000000000 0.0000029474 -0.0000000000 0.0002987077 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014073563 -0.0000000000 0.0000000000 -0.0000000000 -0.0014073563 0.0000000000 0.0000000000 0.0000000000 -0.0014073563 STRESS TENSOR XC -0.0015277291 -0.0000000000 -0.0000015019 -0.0000000000 -0.0015261417 0.0000000000 -0.0000015019 0.0000000000 -0.0015316770 STRESS TENSOR LO -0.1267698465 -0.0000000000 0.0015618418 -0.0000000000 -0.1286385843 0.0000000000 0.0015618418 0.0000000000 0.1224323653 STRESS TENSOR HA 0.0612645000 0.0000000000 -0.0005986567 0.0000000000 0.0620463565 -0.0000000000 -0.0005986567 -0.0000000000 -0.0605667366 STRESS TENSOR NL 0.0050946252 0.0000000000 -0.0000505900 0.0000000000 0.0050967200 -0.0000000000 -0.0000505900 -0.0000000000 0.0050635084 STRESS TENSOR EW 0.0577770453 0.0000000000 -0.0009199902 0.0000000000 0.0588472024 -0.0000000000 -0.0009199902 -0.0000000000 -0.0696289225 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000021532 -0.0000000000 0.0000026240 -0.0000000000 -0.0000071287 0.0000000000 0.0000026240 0.0000000000 -0.0000011596 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000021532 -0.0000000000 0.0000026240 -0.0000000000 -0.0000071287 0.0000000000 0.0000026240 0.0000000000 -0.0000011596 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.29167891 5.41510472 12.01989818 0.3046071 0.7500000 0.2585921 !ion 2 8.40775049 5.41510472 10.59981102 0.5935136 0.7500000 0.2283917 !ion 3 3.80600061 1.80503491 9.28942294 0.2697930 0.2500000 0.1998867 !ion 4 10.46317507 1.80503491 9.10000386 0.7375860 0.2500000 0.1963220 !ion 5 0.06069191 1.80503491 6.84227650 0.0059755 0.2500000 0.1470217 !ion 6 6.97955328 1.80503491 6.15788282 0.4920351 0.2500000 0.1328415 !ion 7 0.00387870 5.41510472 4.20139485 0.0013228 0.7500000 0.0902739 !ion 8 7.12713057 5.41510472 3.59128142 0.5017647 0.7500000 0.0777053 !ion 9 3.36774472 5.41510472 1.27964247 0.2369919 0.7500000 0.0277507 !ion 10 10.86940254 5.41510472 1.25684310 0.7641735 0.7500000 0.0278302 !ion 11 9.77254197 1.80503491 34.47111995 0.6953929 0.2500000 0.7414079 !ion 12 5.65647039 1.80503491 35.89120711 0.4064864 0.2500000 0.7716083 !ion 13 10.25822027 5.41510472 37.20159519 0.7302070 0.7500000 0.8001133 !ion 14 3.60104581 5.41510472 37.39101427 0.2624140 0.7500000 0.8036780 !ion 15 -0.22623600 5.41510472 39.69900560 -0.0059755 0.7500000 0.8529783 !ion 16 7.08466761 5.41510472 40.33313531 0.5079649 0.7500000 0.8671585 !ion 17 -0.16942279 1.80503491 42.33988726 -0.0013228 0.2500000 0.9097261 !ion 18 6.93709031 1.80503491 42.89973671 0.4982353 0.2500000 0.9222947 !ion 19 10.69647616 1.80503491 45.21137566 0.7630081 0.2500000 0.9722493 !ion 20 3.19481834 1.80503491 45.23417502 0.2358265 0.2500000 0.9721698 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05030182 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.002535 0.013147 0.020275 0.067623 0.079075 0.095243 ik = 2 0.026409 0.039080 0.045706 0.094804 0.096009 0.125976 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 13 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.04100 8 2 3 11 betar_dot_Psi 0.03000 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02600 36 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01400 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00500 2 8 9 10 modified_gram_schmidt 0.00300 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 23 m_CD_hardpart 0.00100 1 11 12 28 m_Force_term_Elocal_and_Epc 0.00100 1 12 13 30 m_CD_wd_chgq 0.00100 1 13 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.304607 0.750000 0.258592 4.2917 5.4151 12.0199 1 1 1 !** 2 0.593514 0.750000 0.228392 8.4078 5.4151 10.5998 1 1 1 !** 3 0.269793 0.250000 0.199887 3.8060 1.8050 9.2894 1 1 1 !** 4 0.737586 0.250000 0.196322 10.4632 1.8050 9.1000 1 1 1 !** 5 0.005976 0.250000 0.147022 0.0607 1.8050 6.8423 1 1 1 !** 6 0.492035 0.250000 0.132842 6.9796 1.8050 6.1579 1 1 1 !** 7 0.001323 0.750000 0.090274 0.0039 5.4151 4.2014 1 1 1 !** 8 0.501765 0.750000 0.077705 7.1271 5.4151 3.5913 1 1 1 !** 9 0.236992 0.750000 0.027751 3.3677 5.4151 1.2796 1 1 1 !** 10 0.764174 0.750000 0.027830 10.8694 5.4151 1.2568 1 1 1 !** 11 0.695393 0.250000 0.741408 9.7725 1.8050 34.4711 1 1 1 !** 12 0.406486 0.250000 0.771608 5.6565 1.8050 35.8912 1 1 1 !** 13 0.730207 0.750000 0.800113 10.2582 5.4151 37.2016 1 1 1 !** 14 0.262414 0.750000 0.803678 3.6010 5.4151 37.3910 1 1 1 !** 15 -0.005976 0.750000 0.852978 -0.2262 5.4151 39.6990 1 1 1 !** 16 0.507965 0.750000 0.867158 7.0847 5.4151 40.3331 1 1 1 !** 17 -0.001323 0.250000 0.909726 -0.1694 1.8050 42.3399 1 1 1 !** 18 0.498235 0.250000 0.922295 6.9371 1.8050 42.8997 1 1 1 !** 19 0.763008 0.250000 0.972249 10.6965 1.8050 45.2114 1 1 1 !** 20 0.235826 0.250000 0.972170 3.1948 1.8050 45.2342 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2297649678 0.0000000000 -0.0502639767 b_vector -0.0000000000 7.2201396292 -0.0000000000 c_vector -0.1655440848 0.0000000000 46.5412821039 -- stress tensor obtained from iteration_unit_cell 41 -- 0.0000021532 -0.0000000000 0.0000026240 -0.0000000000 -0.0000071287 0.0000000000 0.0000026240 0.0000000000 -0.0000011596 -- current cps and pos -- 4.2916789114 5.4151047219 12.0198981795 0.3046070907 0.7500000000 0.2585921229 8.4077504900 5.4151047219 10.5998110210 0.5935136249 0.7500000000 0.2283917180 3.8060006104 1.8050349073 9.2894229389 0.2697929784 0.2500000000 0.1998867110 10.4631750702 1.8050349073 9.1000038582 0.7375859714 0.2500000000 0.1963220060 0.0606919135 1.8050349073 6.8422765006 0.0059755366 0.2500000000 0.1470216665 6.9795532764 1.8050349073 6.1578828162 0.4920351404 0.2500000000 0.1328415157 0.0038787038 5.4151047219 4.2013948464 0.0013227912 0.7500000000 0.0902738632 7.1271305743 5.4151047219 3.5912814184 0.5017647330 0.7500000000 0.0777052532 3.3677447218 5.4151047219 1.2796424676 0.2369918758 0.7500000000 0.0277507315 10.8694025429 5.4151047219 1.2568431043 0.7641735260 0.7500000000 0.0278302068 9.7725419716 1.8050349073 34.4711199477 0.6953929093 0.2500000000 0.7414078771 5.6564703930 1.8050349073 35.8912071062 0.4064863751 0.2500000000 0.7716082820 10.2582202725 5.4151047219 37.2015951884 0.7302070216 0.7500000000 0.8001132890 3.6010458128 5.4151047219 37.3910142691 0.2624140286 0.7500000000 0.8036779940 -0.2262359982 5.4151047219 39.6990056033 -0.0059755366 0.7500000000 0.8529783335 7.0846676066 5.4151047219 40.3331353111 0.5079648596 0.7500000000 0.8671584843 -0.1694227886 1.8050349073 42.3398872575 -0.0013227912 0.2500000000 0.9097261368 6.9370903087 1.8050349073 42.8997367088 0.4982352670 0.2500000000 0.9222947468 10.6964761612 1.8050349073 45.2113756596 0.7630081242 0.2500000000 0.9722492685 3.1948183401 1.8050349073 45.2341750230 0.2358264740 0.2500000000 0.9721697932 -- max. stress : 0.0000071287 -- -- force acting on the unit cell -- a_vector 0.0000305075 -0.0000000000 0.0000373972 b_vector -0.0000000000 -0.0000514702 0.0000000000 c_vector 0.0001217680 -0.0000000000 -0.0000544031 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0006442342 -0.0000000000 0.0006223791 b_vector -0.0000000000 -0.0006225877 0.0000000000 c_vector 0.0020010792 0.0000000000 -0.0074309647 max: 0.0074309647 -- new lattice -- a_vector 14.2304092019 0.0000000000 -0.0496415975 b_vector -0.0000000000 7.2195170416 -0.0000000000 c_vector -0.1635430055 0.0000000000 46.5338511392 -- new cps and pos -- 4.2923926130 5.4146377812 12.0181661717 0.3046070907 0.7500000000 0.2585921229 8.4085898817 5.4146377812 10.5984832407 0.5935136249 0.7500000000 0.2283917180 3.8065744095 1.8048792604 9.2881055013 0.2697929784 0.2500000000 0.1998867110 10.4640431042 1.8048792604 9.0990040544 0.7375859714 0.2500000000 0.1963220060 0.0609899651 1.8048792604 6.8411877069 0.0059755366 0.2500000000 0.1470216665 6.9801360887 1.8048792604 6.1572019080 0.4920351404 0.2500000000 0.1328415157 0.0040602011 5.4146377812 4.2007248478 0.0013227912 0.7500000000 0.0902738632 7.1276093226 5.4146377812 3.5910162813 0.5017647330 0.7500000000 0.0777052532 3.3679529315 5.4146377812 1.2795837517 0.2369918758 0.7500000000 0.0277507315 10.8699505401 5.4146377812 1.2571119046 0.7641735260 0.7500000000 0.0278302068 9.7744735834 1.8048792604 34.4660433700 0.6953929093 0.2500000000 0.7414078771 5.6582763147 1.8048792604 35.8857263009 0.4064863751 0.2500000000 0.7716082820 10.2602917870 5.4146377812 37.1961040404 0.7302070216 0.7500000000 0.8001132890 3.6028230922 5.4146377812 37.3852054873 0.2624140286 0.7500000000 0.8036779940 -0.2245329706 5.4146377812 39.6926634323 -0.0059755366 0.7500000000 0.8529783335 7.0867301077 5.4146377812 40.3270076337 0.5079648596 0.7500000000 0.8671584843 -0.1676032067 1.8048792604 42.3331262914 -0.0013227912 0.2500000000 0.9097261368 6.9392568738 1.8048792604 42.8931932604 0.4982352670 0.2500000000 0.9222947468 10.6989132649 1.8048792604 45.2046257899 0.7630081242 0.2500000000 0.9722492685 3.1969156563 1.8048792604 45.2270976370 0.2358264740 0.2500000000 0.9721697932 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4415 -0.0000 0.0005 14.2304 -0.0000 -0.1635 0.0000 0.8703 0.0000 0.0000 7.2195 0.0000 0.0016 -0.0000 0.1350 -0.0496 -0.0000 46.5339 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.23050 a2= 7.21952 a3= 46.53414 a.u. a = 90.00000 b = 90.40124 g = 90.00000 deg. axis angle 18.78543 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4415 -0.0000 0.0005 14.2304 -0.0000 -0.1635 0.0000 0.8703 0.0000 0.0000 7.2195 0.0000 0.0016 -0.0000 0.1350 -0.0496 -0.0000 46.5339 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.292392613 5.414637781 12.018166172 0.000000000 2 8.408589882 5.414637781 10.598483241 0.000000000 3 3.806574409 1.804879260 9.288105501 0.000000000 4 10.464043104 1.804879260 9.099004054 0.000000000 5 0.060989965 1.804879260 6.841187707 0.000000000 6 6.980136089 1.804879260 6.157201908 0.000000000 7 0.004060201 5.414637781 4.200724848 0.000000000 8 7.127609323 5.414637781 3.591016281 0.000000000 9 3.367952931 5.414637781 1.279583752 0.000000000 10 10.869950540 5.414637781 1.257111905 0.000000000 11 9.774473583 1.804879260 34.466043370 0.000000000 12 5.658276315 1.804879260 35.885726301 0.000000000 13 10.260291787 5.414637781 37.196104040 0.000000000 14 3.602823092 5.414637781 37.385205487 0.000000000 15 -0.224532971 5.414637781 39.692663432 0.000000000 16 7.086730108 5.414637781 40.327007634 0.000000000 17 -0.167603207 1.804879260 42.333126291 0.000000000 18 6.939256874 1.804879260 42.893193260 0.000000000 19 10.698913265 1.804879260 45.204625790 0.000000000 20 3.196915656 1.804879260 45.227097637 0.000000000 === Symmetrized internal coordinates === 1 0.304607091 0.750000000 0.258592123 2 0.593513625 0.750000000 0.228391718 3 0.269792978 0.250000000 0.199886711 4 0.737585971 0.250000000 0.196322006 5 0.005975537 0.250000000 0.147021666 6 0.492035140 0.250000000 0.132841516 7 0.001322791 0.750000000 0.090273863 8 0.501764733 0.750000000 0.077705253 9 0.236991876 0.750000000 0.027750731 10 0.764173526 0.750000000 0.027830207 11 0.695392909 0.250000000 0.741407877 12 0.406486375 0.250000000 0.771608282 13 0.730207022 0.750000000 0.800113289 14 0.262414029 0.750000000 0.803677994 15 -0.005975537 0.750000000 0.852978334 16 0.507964860 0.750000000 0.867158484 17 -0.001322791 0.250000000 0.909726137 18 0.498235267 0.250000000 0.922294747 19 0.763008124 0.250000000 0.972249269 20 0.235826474 0.250000000 0.972169793 === Lattice parameters === a ,b ,c = 14.23049579 7.21951704 46.53413852 Bohr alpha,beta,gamma = 90.00000000 90.40123567 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 3.6098 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 -0.0000 -0.0000 1.0000 -0.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 3.6098 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 60 KNXP,KNYP,KNZP = 19 10 60 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 60 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5185 41305 41305 !pwBS kgp_reduced = 41305 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 41305 !kgp = 41305 !kgp_reduced = 41305 !|| ista_kngp, iend_kngp = 1, 2066, mp_kngp = 2066, kngp = 41305 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 633 n_rGpv = 19 10 60 mmdim = 38 20 120 !pwBS: g_list size = 38 20 120 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 85256896 59085568 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 72364736 55360128 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1101 -0.3264 0.0671 -0.2500 -0.3750 0.5000 0.5000 2 -0.1101 -0.1088 0.0671 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5191 5191 6455 !# JJT(=sum(iba)) = 10336 MEAN GRV = 3.99973598 !# pwbs kg_gamma = 0 ! iba( 1) = 5145, nbase( 5145, 1) = 6455 ! iba( 2) = 5191, nbase( 5191, 2) = 5865 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2066, mp_kgpm = 2066, kgpm = 41305 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5145 <> !|| ik = 2 iba( 2) = 5191 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.001997195468 !PP TOTAL ENERGY CORRECTION FROM PS = -0.1997195468D-02 alf = 2.166667 aamin = 13.000000 ! kg = 41305 newldg = 13753 Ewald sum = 0.224673366700D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 17 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.88800 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 15 m_ES_Vnonlocal_W 0.04100 8 3 4 11 betar_dot_Psi 0.03600 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03000 42 5 6 2 m_PP_vanderbilt_type 0.01700 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 16 evolve_WFs_in_subspace 0.01400 2 8 9 4 m_PP_local_part 0.01100 1 9 10 12 energy_eigen_values 0.01000 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00500 4 12 13 23 m_CD_hardpart 0.00100 1 13 14 25 m_CD_mix_pulay 0.00100 1 14 15 9 m_ESlhxc_potential 0.00100 2 15 16 28 m_Force_term_Elocal_and_Epc 0.00100 1 16 17 30 m_CD_wd_chgq 0.00100 1 17 <> ---- iteration(total, unitcell, ionic, elelctronic) = 1920 42 1 1 ---- TOTAL ENERGY FOR 1920 -TH ITER= -47.849197109419 edel = 0.307560D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.270717520997 HA= 226.267653768319 XC= -21.852288896681 LO= -545.647971459632 NL= 17.439325257927 EW= 224.673366699651 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1413, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 1920) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05900 22.52 6 1 2 17 decide_correction_vector 0.05700 21.76 6 2 3 15 m_ES_Vnonlocal_W 0.04200 16.03 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04000 15.27 54 4 5 20 prepare_Hloc_phi 0.03800 14.50 6 5 6 11 betar_dot_Psi 0.03200 12.21 10 6 7 8 m_XC_cal_potential 0.02400 9.16 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.34 2 8 9 22 m_CD_softpart 0.00700 2.67 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.29 6 10 Total cputime of ( 1920 )-th iteration 0.26200 / 413.947 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1921 42 1 2 ---- TOTAL ENERGY FOR 1921 -TH ITER= -75.894738318621 edel = -0.280455D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.785584661238 HA= 321.397992229133 XC= -24.248959226187 LO= -651.206017096618 NL= 20.703560395978 EW= 224.673366699651 PC= 0.000000000000 EN= -0.000265981815 PHYSICALLY CORRECT ENERGY = -75.894605327713 ### Warning(4202): Number of <> = 160, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1922 42 1 3 ---- TOTAL ENERGY FOR 1922 -TH ITER= -77.747314922939 edel = -0.185258D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.692462421119 HA= 317.199470198574 XC= -24.381446371861 LO= -646.604532524243 NL= 19.673364653822 EW= 224.673366699651 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 8, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1923 42 1 4 ---- TOTAL ENERGY FOR 1923 -TH ITER= -78.186584499258 edel = -0.439270D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.219239651619 HA= 314.231043672032 XC= -24.273706956360 LO= -642.949744775505 NL= 18.913217209305 EW= 224.673366699651 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1924 42 1 5 ---- TOTAL ENERGY FOR 1924 -TH ITER= -78.432779493440 edel = -0.246195D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.320633416407 HA= 310.428089228719 XC= -23.955632800391 LO= -637.537331859393 NL= 17.638095821568 EW= 224.673366699651 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1925 42 1 6 ---- TOTAL ENERGY FOR 1925 -TH ITER= -78.462479293553 edel = -0.296998D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.318143167989 HA= 309.791247657135 XC= -23.953249315828 LO= -636.890273771529 NL= 17.598286269029 EW= 224.673366699651 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1926 42 1 7 ---- TOTAL ENERGY FOR 1926 -TH ITER= -78.519602087847 edel = -0.571228D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.305851557429 HA= 307.682602436239 XC= -23.949650591217 LO= -634.726521553617 NL= 17.494749363668 EW= 224.673366699651 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1927 42 1 8 ---- TOTAL ENERGY FOR 1927 -TH ITER= -78.537342534195 edel = -0.177404D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.255050605885 HA= 306.871616688305 XC= -23.931004562491 LO= -633.851415140663 NL= 17.445043175118 EW= 224.673366699651 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 36, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1928 42 1 9 ---- TOTAL ENERGY FOR 1928 -TH ITER= -78.576601134386 edel = -0.392586D-01 : SOLVER = SUBMAT + RMM3 KI= 30.167954130698 HA= 304.371760388847 XC= -23.897285270891 LO= -631.308462119061 NL= 17.416065036370 EW= 224.673366699651 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1120, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 1928) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 24.69 8 1 2 11 betar_dot_Psi 0.03200 19.75 10 2 3 13 m_ES_WF_in_Rspace(1) 0.03000 18.52 36 3 4 8 m_XC_cal_potential 0.02300 14.20 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.64 2 5 6 22 m_CD_softpart 0.00700 4.32 1 6 7 12 energy_eigen_values 0.00600 3.70 2 7 8 10 modified_gram_schmidt 0.00200 1.23 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 1928 )-th iteration 0.16200 / 415.940 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1929 42 1 10 ---- TOTAL ENERGY FOR 1929 -TH ITER= -78.590614852828 edel = -0.140137D-01 : SOLVER = SUBMAT + RMM3 KI= 30.120429840998 HA= 302.875892903638 XC= -23.880026073413 LO= -629.776914919491 NL= 17.396636695790 EW= 224.673366699651 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 671, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1930 42 1 11 ---- TOTAL ENERGY FOR 1930 -TH ITER= -78.594609366239 edel = -0.399451D-02 : SOLVER = SUBMAT + RMM3 KI= 30.118262490054 HA= 302.641296116181 XC= -23.879113288694 LO= -629.546654134563 NL= 17.398232751132 EW= 224.673366699651 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3206, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1931 42 1 12 ---- TOTAL ENERGY FOR 1931 -TH ITER= -78.598569927432 edel = -0.396056D-02 : SOLVER = SUBMAT + RMM3 KI= 30.114554791800 HA= 301.656058506283 XC= -23.877166680713 LO= -628.569944864852 NL= 17.404561620399 EW= 224.673366699651 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4219, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1932 42 1 13 ---- TOTAL ENERGY FOR 1932 -TH ITER= -78.603902219766 edel = -0.533229D-02 : SOLVER = SUBMAT + RMM3 KI= 30.072212850334 HA= 300.468754214180 XC= -23.859736351652 LO= -627.346031295514 NL= 17.387531663234 EW= 224.673366699651 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4522, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1933 42 1 14 ---- TOTAL ENERGY FOR 1933 -TH ITER= -78.604170197579 edel = -0.267978D-03 : SOLVER = SUBMAT + RMM3 KI= 30.043197229716 HA= 299.888549474132 XC= -23.847440225854 LO= -626.733626729092 NL= 17.371783353868 EW= 224.673366699651 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2716, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1934 42 1 15 ---- TOTAL ENERGY FOR 1934 -TH ITER= -78.604864389700 edel = -0.694192D-03 : SOLVER = SUBMAT + RMM3 KI= 30.048321068004 HA= 300.310926652294 XC= -23.850929751855 LO= -627.155993686121 NL= 17.369444628327 EW= 224.673366699651 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2301, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 1934) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 24.40 8 1 2 11 betar_dot_Psi 0.03400 20.24 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02400 14.29 36 3 4 8 m_XC_cal_potential 0.02400 14.29 2 4 5 16 evolve_WFs_in_subspace 0.01700 10.12 2 5 6 22 m_CD_softpart 0.00700 4.17 1 6 7 12 energy_eigen_values 0.00400 2.38 2 7 8 10 modified_gram_schmidt 0.00200 1.19 2 8 9 23 m_CD_hardpart 0.00100 0.60 1 9 10 25 m_CD_mix_pulay 0.00100 0.60 1 10 Total cputime of ( 1934 )-th iteration 0.16800 / 416.913 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1935 42 1 16 ---- TOTAL ENERGY FOR 1935 -TH ITER= -78.604813393473 edel = 0.509962D-04 : SOLVER = SUBMAT + RMM3 KI= 30.045865783067 HA= 300.350324592357 XC= -23.850068506494 LO= -627.194962965040 NL= 17.370661002986 EW= 224.673366699651 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1936 42 1 17 ---- TOTAL ENERGY FOR 1936 -TH ITER= -78.604979501830 edel = -0.166108D-03 : SOLVER = SUBMAT + RMM3 KI= 30.043764286864 HA= 300.314342936260 XC= -23.849474501438 LO= -627.159129501910 NL= 17.372150578742 EW= 224.673366699651 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1937 42 1 18 ---- TOTAL ENERGY FOR 1937 -TH ITER= -78.605128439063 edel = -0.148937D-03 : SOLVER = SUBMAT + RMM3 KI= 30.035652229940 HA= 300.114533846445 XC= -23.846271731498 LO= -626.950077344092 NL= 17.367667860492 EW= 224.673366699651 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1938 42 1 19 ---- TOTAL ENERGY FOR 1938 -TH ITER= -78.605159293241 edel = -0.308542D-04 : SOLVER = SUBMAT + RMM3 KI= 30.034655656865 HA= 300.054999431544 XC= -23.845756519710 LO= -626.890207841667 NL= 17.367783280077 EW= 224.673366699651 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1939 42 1 20 ---- TOTAL ENERGY FOR 1939 -TH ITER= -78.605167659306 edel = -0.836606D-05 : SOLVER = SUBMAT + RMM3 KI= 30.032581512797 HA= 299.948446056001 XC= -23.844827608767 LO= -626.781600614827 NL= 17.366866295840 EW= 224.673366699651 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1940 42 1 21 ---- TOTAL ENERGY FOR 1940 -TH ITER= -78.605172007516 edel = -0.434821D-05 : SOLVER = SUBMAT + RMM3 KI= 30.033804692015 HA= 299.962972941909 XC= -23.845341486695 LO= -626.797621106167 NL= 17.367646251771 EW= 224.673366699651 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1941 42 1 22 ---- TOTAL ENERGY FOR 1941 -TH ITER= -78.605172975495 edel = -0.967979D-06 : SOLVER = SUBMAT + RMM3 KI= 30.033795538334 HA= 299.959726601318 XC= -23.845315257985 LO= -626.794446931581 NL= 17.367700374768 EW= 224.673366699651 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1942 42 1 23 ---- TOTAL ENERGY FOR 1942 -TH ITER= -78.605173651738 edel = -0.676243D-06 : SOLVER = SUBMAT + RMM3 KI= 30.033942716642 HA= 299.964624225188 XC= -23.845376348489 LO= -626.799525787584 NL= 17.367794842855 EW= 224.673366699651 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1943 42 1 24 ---- TOTAL ENERGY FOR 1943 -TH ITER= -78.605174452278 edel = -0.800540D-06 : SOLVER = SUBMAT + RMM3 KI= 30.034166118854 HA= 299.983581324060 XC= -23.845462963631 LO= -626.818719053871 NL= 17.367893422659 EW= 224.673366699651 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1944 42 1 25 ---- TOTAL ENERGY FOR 1944 -TH ITER= -78.605174578332 edel = -0.126054D-06 : SOLVER = SUBMAT + RMM3 KI= 30.034047778357 HA= 299.984472713859 XC= -23.845413513516 LO= -626.819438696850 NL= 17.367790440167 EW= 224.673366699651 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1945 42 1 26 ---- TOTAL ENERGY FOR 1945 -TH ITER= -78.605174651022 edel = -0.726900D-07 : SOLVER = SUBMAT + RMM3 KI= 30.033911143499 HA= 299.981569763725 XC= -23.845361114542 LO= -626.816346697765 NL= 17.367685554410 EW= 224.673366699651 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1946 42 1 27 ---- TOTAL ENERGY FOR 1946 -TH ITER= -78.605174664796 edel = -0.137740D-07 : SOLVER = SUBMAT + RMM3 KI= 30.033945518764 HA= 299.984738623833 XC= -23.845375405012 LO= -626.819569856171 NL= 17.367719754139 EW= 224.673366699651 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1947 42 1 28 ---- TOTAL ENERGY FOR 1947 -TH ITER= -78.605174705115 edel = -0.403192D-07 : SOLVER = SUBMAT + RMM3 KI= 30.033936301954 HA= 299.982595940710 XC= -23.845370977141 LO= -626.817437724554 NL= 17.367735054265 EW= 224.673366699651 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1948 42 1 29 ---- TOTAL ENERGY FOR 1948 -TH ITER= -78.605174722108 edel = -0.169931D-07 : SOLVER = SUBMAT + RMM3 KI= 30.033924425965 HA= 299.981388701611 XC= -23.845365151799 LO= -626.816222502455 NL= 17.367733104918 EW= 224.673366699651 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1949 42 1 30 ---- TOTAL ENERGY FOR 1949 -TH ITER= -78.605174729116 edel = -0.700727D-08 : SOLVER = SUBMAT + RMM3 KI= 30.033915342505 HA= 299.980960375672 XC= -23.845361150731 LO= -626.815784146742 NL= 17.367728150529 EW= 224.673366699651 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1950 42 1 31 ---- TOTAL ENERGY FOR 1950 -TH ITER= -78.605174740273 edel = -0.111572D-07 : SOLVER = SUBMAT + RMM3 KI= 30.033907317944 HA= 299.980158448463 XC= -23.845358192560 LO= -626.814973163718 NL= 17.367724149947 EW= 224.673366699651 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1951 42 1 32 ---- TOTAL ENERGY FOR 1951 -TH ITER= -78.605174742038 edel = -0.176490D-08 : SOLVER = SUBMAT + RMM3 KI= 30.033904637366 HA= 299.980201154668 XC= -23.845357125038 LO= -626.815015977992 NL= 17.367725869307 EW= 224.673366699651 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1765D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 1951 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 2 8.408590 5.414638 10.598483 0.000208 0.000000 0.000977 0.000999 !forc 2 12 5.658276 1.804879 35.885726 -0.000208 0.000000 -0.000977 0.000999 !forc 3 11 9.774474 1.804879 34.466043 -0.000281 0.000000 -0.000848 0.000894 !forc 4 1 4.292393 5.414638 12.018166 0.000281 0.000000 0.000848 0.000894 !forc 5 4 10.464043 1.804879 9.099004 0.000046 0.000000 0.000880 0.000881 !forc 6 14 3.602823 5.414638 37.385205 -0.000046 0.000000 -0.000880 0.000881 !forc 7 13 10.260292 5.414638 37.196104 0.000044 0.000000 -0.000679 0.000680 !forc 8 3 3.806574 1.804879 9.288106 -0.000044 0.000000 0.000679 0.000680 !forc 9 5 0.060990 1.804879 6.841188 -0.000087 0.000000 0.000665 0.000671 !forc 10 15 -0.224533 5.414638 39.692663 0.000087 0.000000 -0.000665 0.000671 STRESS TENSOR KI 0.0041644837 -0.0000000000 0.0000114689 -0.0000000000 0.0041685541 -0.0000000000 0.0000114689 -0.0000000000 0.0042316757 STRESS TENSOR G1 -0.0004131111 0.0000000000 -0.0000044487 0.0000000000 -0.0004114030 0.0000000000 -0.0000044487 0.0000000000 -0.0004231133 STRESS TENSOR G2 0.0002927209 -0.0000000000 0.0000029472 -0.0000000000 0.0002926014 -0.0000000000 0.0000029472 -0.0000000000 0.0002987699 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014077083 0.0000000000 0.0000000000 0.0000000000 -0.0014077083 0.0000000000 0.0000000000 0.0000000000 -0.0014077083 STRESS TENSOR XC -0.0015280985 0.0000000000 -0.0000015015 0.0000000000 -0.0015265099 0.0000000000 -0.0000015015 0.0000000000 -0.0015320517 STRESS TENSOR LO -0.1267784962 0.0000000000 0.0015514540 0.0000000000 -0.1286498756 0.0000000000 0.0015514540 0.0000000000 0.1224420154 STRESS TENSOR HA 0.0612683544 -0.0000000000 -0.0005934319 -0.0000000000 0.0620508840 -0.0000000000 -0.0005934319 -0.0000000000 -0.0605709036 STRESS TENSOR NL 0.0050957598 -0.0000000000 -0.0000506356 -0.0000000000 0.0050981576 -0.0000000000 -0.0000506356 -0.0000000000 0.0050647230 STRESS TENSOR EW 0.0577801435 -0.0000000000 -0.0009148439 -0.0000000000 0.0588521652 -0.0000000000 -0.0009148439 -0.0000000000 -0.0696361473 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000021466 0.0000000000 0.0000025100 0.0000000000 -0.0000066247 0.0000000000 0.0000025100 0.0000000000 -0.0000006885 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000021466 0.0000000000 0.0000025100 0.0000000000 -0.0000066247 0.0000000000 0.0000025100 0.0000000000 -0.0000006885 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.29239261 5.41463778 12.01816617 0.3046071 0.7500000 0.2585921 !ion 2 8.40858988 5.41463778 10.59848324 0.5935136 0.7500000 0.2283917 !ion 3 3.80657441 1.80487926 9.28810550 0.2697930 0.2500000 0.1998867 !ion 4 10.46404310 1.80487926 9.09900405 0.7375860 0.2500000 0.1963220 !ion 5 0.06098997 1.80487926 6.84118771 0.0059755 0.2500000 0.1470217 !ion 6 6.98013609 1.80487926 6.15720191 0.4920351 0.2500000 0.1328415 !ion 7 0.00406020 5.41463778 4.20072485 0.0013228 0.7500000 0.0902739 !ion 8 7.12760932 5.41463778 3.59101628 0.5017647 0.7500000 0.0777053 !ion 9 3.36795293 5.41463778 1.27958375 0.2369919 0.7500000 0.0277507 !ion 10 10.86995054 5.41463778 1.25711190 0.7641735 0.7500000 0.0278302 !ion 11 9.77447358 1.80487926 34.46604337 0.6953929 0.2500000 0.7414079 !ion 12 5.65827631 1.80487926 35.88572630 0.4064864 0.2500000 0.7716083 !ion 13 10.26029179 5.41463778 37.19610404 0.7302070 0.7500000 0.8001133 !ion 14 3.60282309 5.41463778 37.38520549 0.2624140 0.7500000 0.8036780 !ion 15 -0.22453297 5.41463778 39.69266343 -0.0059755 0.7500000 0.8529783 !ion 16 7.08673011 5.41463778 40.32700763 0.5079649 0.7500000 0.8671585 !ion 17 -0.16760321 1.80487926 42.33312629 -0.0013228 0.2500000 0.9097261 !ion 18 6.93925687 1.80487926 42.89319326 0.4982353 0.2500000 0.9222947 !ion 19 10.69891326 1.80487926 45.20462579 0.7630081 0.2500000 0.9722493 !ion 20 3.19691566 1.80487926 45.22709764 0.2358265 0.2500000 0.9721698 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05056412 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.002561 0.013204 0.020331 0.067659 0.079114 0.095293 ik = 2 0.026453 0.039143 0.045764 0.094858 0.096062 0.126363 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.04100 8 2 3 11 betar_dot_Psi 0.03100 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02900 36 4 5 26 m_Force_term_drv_of_flmt 0.01700 1 5 6 16 evolve_WFs_in_subspace 0.01300 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00400 2 8 9 10 modified_gram_schmidt 0.00400 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 28 m_Force_term_Elocal_and_Epc 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.304607 0.750000 0.258592 4.2924 5.4146 12.0182 1 1 1 !** 2 0.593514 0.750000 0.228392 8.4086 5.4146 10.5985 1 1 1 !** 3 0.269793 0.250000 0.199887 3.8066 1.8049 9.2881 1 1 1 !** 4 0.737586 0.250000 0.196322 10.4640 1.8049 9.0990 1 1 1 !** 5 0.005976 0.250000 0.147022 0.0610 1.8049 6.8412 1 1 1 !** 6 0.492035 0.250000 0.132842 6.9801 1.8049 6.1572 1 1 1 !** 7 0.001323 0.750000 0.090274 0.0041 5.4146 4.2007 1 1 1 !** 8 0.501765 0.750000 0.077705 7.1276 5.4146 3.5910 1 1 1 !** 9 0.236992 0.750000 0.027751 3.3680 5.4146 1.2796 1 1 1 !** 10 0.764174 0.750000 0.027830 10.8700 5.4146 1.2571 1 1 1 !** 11 0.695393 0.250000 0.741408 9.7745 1.8049 34.4660 1 1 1 !** 12 0.406486 0.250000 0.771608 5.6583 1.8049 35.8857 1 1 1 !** 13 0.730207 0.750000 0.800113 10.2603 5.4146 37.1961 1 1 1 !** 14 0.262414 0.750000 0.803678 3.6028 5.4146 37.3852 1 1 1 !** 15 -0.005976 0.750000 0.852978 -0.2245 5.4146 39.6927 1 1 1 !** 16 0.507965 0.750000 0.867158 7.0867 5.4146 40.3270 1 1 1 !** 17 -0.001323 0.250000 0.909726 -0.1676 1.8049 42.3331 1 1 1 !** 18 0.498235 0.250000 0.922295 6.9393 1.8049 42.8932 1 1 1 !** 19 0.763008 0.250000 0.972249 10.6989 1.8049 45.2046 1 1 1 !** 20 0.235826 0.250000 0.972170 3.1969 1.8049 45.2271 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2304092019 0.0000000000 -0.0496415975 b_vector -0.0000000000 7.2195170416 -0.0000000000 c_vector -0.1635430055 0.0000000000 46.5338511392 -- stress tensor obtained from iteration_unit_cell 42 -- 0.0000021466 0.0000000000 0.0000025100 0.0000000000 -0.0000066247 0.0000000000 0.0000025100 0.0000000000 -0.0000006885 -- current cps and pos -- 4.2923926130 5.4146377812 12.0181661717 0.3046070907 0.7500000000 0.2585921229 8.4085898817 5.4146377812 10.5984832407 0.5935136249 0.7500000000 0.2283917180 3.8065744095 1.8048792604 9.2881055013 0.2697929784 0.2500000000 0.1998867110 10.4640431042 1.8048792604 9.0990040544 0.7375859714 0.2500000000 0.1963220060 0.0609899651 1.8048792604 6.8411877069 0.0059755366 0.2500000000 0.1470216665 6.9801360887 1.8048792604 6.1572019080 0.4920351404 0.2500000000 0.1328415157 0.0040602011 5.4146377812 4.2007248478 0.0013227912 0.7500000000 0.0902738632 7.1276093226 5.4146377812 3.5910162813 0.5017647330 0.7500000000 0.0777052532 3.3679529315 5.4146377812 1.2795837517 0.2369918758 0.7500000000 0.0277507315 10.8699505401 5.4146377812 1.2571119046 0.7641735260 0.7500000000 0.0278302068 9.7744735834 1.8048792604 34.4660433700 0.6953929093 0.2500000000 0.7414078771 5.6582763147 1.8048792604 35.8857263009 0.4064863751 0.2500000000 0.7716082820 10.2602917870 5.4146377812 37.1961040404 0.7302070216 0.7500000000 0.8001132890 3.6028230922 5.4146377812 37.3852054873 0.2624140286 0.7500000000 0.8036779940 -0.2245329706 5.4146377812 39.6926634323 -0.0059755366 0.7500000000 0.8529783335 7.0867301077 5.4146377812 40.3270076337 0.5079648596 0.7500000000 0.8671584843 -0.1676032067 1.8048792604 42.3331262914 -0.0013227912 0.2500000000 0.9097261368 6.9392568738 1.8048792604 42.8931932604 0.4982352670 0.2500000000 0.9222947468 10.6989132649 1.8048792604 45.2046257899 0.7630081242 0.2500000000 0.9722492685 3.1969156563 1.8048792604 45.2270976370 0.2358264740 0.2500000000 0.9721697932 -- max. stress : 0.0000066247 -- -- force acting on the unit cell -- a_vector 0.0000304225 -0.0000000000 0.0000357530 b_vector -0.0000000000 -0.0000478271 0.0000000000 c_vector 0.0001164505 -0.0000000000 -0.0000324493 !** WARNING dx dot dg is negative for history 4 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0008355316 -0.0000000000 0.0009840951 b_vector -0.0000000000 -0.0011594176 0.0000000000 c_vector 0.0031881392 0.0000000000 -0.0062375875 max: 0.0062375875 -- new lattice -- a_vector 14.2312447335 0.0000000000 -0.0486575024 b_vector -0.0000000000 7.2183576240 -0.0000000000 c_vector -0.1603548663 0.0000000000 46.5276135518 -- new cps and pos -- 4.2934715495 5.4137682180 12.0168529430 0.3046070907 0.7500000000 0.2585921229 8.4098139256 5.4137682180 10.5976427013 0.5935136249 0.7500000000 0.2283917180 3.8074370967 1.8045894060 9.2871241924 0.2697929784 0.2500000000 0.1998867110 10.4652852825 1.8045894060 9.0985053334 0.7375859714 0.2500000000 0.1963220060 0.0614636834 1.8045894060 6.8402765269 0.0059755366 0.2500000000 0.1470216665 6.9809707168 1.8045894060 6.1568575067 0.4920351404 0.2500000000 0.1328415157 0.0043491120 5.4137682180 4.2001630585 0.0013227912 0.7500000000 0.0902738632 7.1282762981 5.4137682180 3.5910253722 0.5017647330 0.7500000000 0.0777052532 3.3682394189 5.4137682180 1.2796438767 0.2369918758 0.7500000000 0.0277507315 10.8706777578 5.4137682180 1.2576903307 0.7641735260 0.7500000000 0.0278302068 9.7774183177 1.8045894060 34.4621031063 0.6953929093 0.2500000000 0.7414078771 5.6610759416 1.8045894060 35.8813133481 0.4064863751 0.2500000000 0.7716082820 10.2634527706 5.4137682180 37.1918318569 0.7302070216 0.7500000000 0.8001132890 3.6056045848 5.4137682180 37.3804507159 0.2624140286 0.7500000000 0.8036779940 -0.2218185497 5.4137682180 39.6873370249 -0.0059755366 0.7500000000 0.8529783335 7.0899191504 5.4137682180 40.3220985426 0.5079648596 0.7500000000 0.8671584843 -0.1647039783 1.8045894060 42.3274504933 -0.0013227912 0.2500000000 0.9097261368 6.9426135692 1.8045894060 42.8879306771 0.4982352670 0.2500000000 0.9222947468 10.7026504484 1.8045894060 45.1993121727 0.7630081242 0.2500000000 0.9722492685 3.2002121095 1.8045894060 45.2212657186 0.2358264740 0.2500000000 0.9721697932 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4415 -0.0000 0.0005 14.2312 -0.0000 -0.1604 0.0000 0.8704 0.0000 0.0000 7.2184 0.0000 0.0015 -0.0000 0.1350 -0.0487 -0.0000 46.5276 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.23133 a2= 7.21836 a3= 46.52789 a.u. a = 90.00000 b = 90.39336 g = 90.00000 deg. axis angle 18.79078 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4415 -0.0000 0.0005 14.2312 -0.0000 -0.1604 0.0000 0.8704 0.0000 0.0000 7.2184 0.0000 0.0015 -0.0000 0.1350 -0.0487 -0.0000 46.5276 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.293471550 5.413768218 12.016852943 0.000000000 2 8.409813926 5.413768218 10.597642701 0.000000000 3 3.807437097 1.804589406 9.287124192 0.000000000 4 10.465285282 1.804589406 9.098505333 0.000000000 5 0.061463683 1.804589406 6.840276527 0.000000000 6 6.980970717 1.804589406 6.156857507 0.000000000 7 0.004349112 5.413768218 4.200163058 0.000000000 8 7.128276298 5.413768218 3.591025372 0.000000000 9 3.368239419 5.413768218 1.279643877 0.000000000 10 10.870677758 5.413768218 1.257690331 0.000000000 11 9.777418318 1.804589406 34.462103106 0.000000000 12 5.661075942 1.804589406 35.881313348 0.000000000 13 10.263452771 5.413768218 37.191831857 0.000000000 14 3.605604585 5.413768218 37.380450716 0.000000000 15 -0.221818550 5.413768218 39.687337025 0.000000000 16 7.089919150 5.413768218 40.322098543 0.000000000 17 -0.164703978 1.804589406 42.327450493 0.000000000 18 6.942613569 1.804589406 42.887930677 0.000000000 19 10.702650448 1.804589406 45.199312173 0.000000000 20 3.200212109 1.804589406 45.221265719 0.000000000 === Symmetrized internal coordinates === 1 0.304607091 0.750000000 0.258592123 2 0.593513625 0.750000000 0.228391718 3 0.269792978 0.250000000 0.199886711 4 0.737585971 0.250000000 0.196322006 5 0.005975537 0.250000000 0.147021666 6 0.492035140 0.250000000 0.132841516 7 0.001322791 0.750000000 0.090273863 8 0.501764733 0.750000000 0.077705253 9 0.236991876 0.750000000 0.027750731 10 0.764173526 0.750000000 0.027830207 11 0.695392909 0.250000000 0.741407877 12 0.406486375 0.250000000 0.771608282 13 0.730207022 0.750000000 0.800113289 14 0.262414029 0.750000000 0.803677994 15 -0.005975537 0.750000000 0.852978334 16 0.507964860 0.750000000 0.867158484 17 -0.001322791 0.250000000 0.909726137 18 0.498235267 0.250000000 0.922294747 19 0.763008124 0.250000000 0.972249269 20 0.235826474 0.250000000 0.972169793 === Lattice parameters === a ,b ,c = 14.23132791 7.21835762 46.52788988 Bohr alpha,beta,gamma = 90.00000000 90.39336301 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 3.6092 0.0000 1.0000 0.0000 0.5000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 -0.0000 -0.0000 1.0000 -0.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 3.6092 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 60 KNXP,KNYP,KNZP = 19 10 60 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 60 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5185 41293 41293 !pwBS kgp_reduced = 41293 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 41293 !kgp = 41293 !kgp_reduced = 41293 !|| ista_kngp, iend_kngp = 1, 2065, mp_kngp = 2065, kngp = 41293 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 632 n_rGpv = 19 10 60 mmdim = 38 20 120 !pwBS: g_list size = 38 20 120 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 77424640 83928768 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 55409984 53310464 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1101 -0.3264 0.0671 -0.2500 -0.3750 0.5000 0.5000 2 -0.1101 -0.1088 0.0671 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5190 5190 6457 !# JJT(=sum(iba)) = 10335 MEAN GRV = 3.99965004 !# pwbs kg_gamma = 0 ! iba( 1) = 5145, nbase( 5145, 1) = 6457 ! iba( 2) = 5190, nbase( 5190, 2) = 5865 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2065, mp_kgpm = 2065, kgpm = 41293 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5145 <> !|| ik = 2 iba( 2) = 5190 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.001997665806 !PP TOTAL ENERGY CORRECTION FROM PS = -0.1997665806D-02 alf = 2.166667 aamin = 13.000000 ! kg = 41293 newldg = 13749 Ewald sum = 0.224658321630D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.85700 1 1 2 8 m_XC_cal_potential 0.08700 4 2 3 15 m_ES_Vnonlocal_W 0.04100 8 3 4 11 betar_dot_Psi 0.03700 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03500 42 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01700 1 7 8 16 evolve_WFs_in_subspace 0.01300 2 8 9 4 m_PP_local_part 0.01000 1 9 10 12 energy_eigen_values 0.01000 4 10 11 10 modified_gram_schmidt 0.00700 4 11 12 22 m_CD_softpart 0.00700 1 12 13 25 m_CD_mix_pulay 0.00100 1 13 14 28 m_Force_term_Elocal_and_Epc 0.00100 1 14 15 30 m_CD_wd_chgq 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 1952 43 1 1 ---- TOTAL ENERGY FOR 1952 -TH ITER= -46.653823831348 edel = 0.319514D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.002475977813 HA= 217.749479570553 XC= -21.815594507245 LO= -536.043497147903 NL= 17.794990645770 EW= 224.658321629664 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1226, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 1952) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05700 21.92 6 1 2 17 decide_correction_vector 0.05500 21.15 6 2 3 15 m_ES_Vnonlocal_W 0.04300 16.54 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04000 15.38 54 4 5 20 prepare_Hloc_phi 0.03900 15.00 6 5 6 11 betar_dot_Psi 0.03100 11.92 10 6 7 8 m_XC_cal_potential 0.02400 9.23 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.00 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00800 3.08 6 9 10 22 m_CD_softpart 0.00800 3.08 1 10 Total cputime of ( 1952 )-th iteration 0.26000 / 421.013 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1953 43 1 2 ---- TOTAL ENERGY FOR 1953 -TH ITER= -75.998157348075 edel = -0.293443D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.749979547792 HA= 319.704146225653 XC= -24.262888840352 LO= -649.583567223648 NL= 20.735851312817 EW= 224.658321629664 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 262, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1954 43 1 3 ---- TOTAL ENERGY FOR 1954 -TH ITER= -77.695336160474 edel = -0.169718D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.692065845218 HA= 318.400871196727 XC= -24.387694010223 LO= -647.711015961862 NL= 19.652115140003 EW= 224.658321629664 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1955 43 1 4 ---- TOTAL ENERGY FOR 1955 -TH ITER= -78.153509247396 edel = -0.458173D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.210539120870 HA= 315.427602123635 XC= -24.272678249943 LO= -644.086728394820 NL= 18.909434523199 EW= 224.658321629664 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1956 43 1 5 ---- TOTAL ENERGY FOR 1956 -TH ITER= -78.424528779209 edel = -0.271020D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.336144349923 HA= 310.707299580392 XC= -23.961961213543 LO= -637.822638963751 NL= 17.658305838106 EW= 224.658321629664 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1957 43 1 6 ---- TOTAL ENERGY FOR 1957 -TH ITER= -78.458432463146 edel = -0.339037D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.334540187581 HA= 309.953376447610 XC= -23.959410104853 LO= -637.056213021867 NL= 17.610952398719 EW= 224.658321629664 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1958 43 1 7 ---- TOTAL ENERGY FOR 1958 -TH ITER= -78.525388722645 edel = -0.669563D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.283259017132 HA= 307.402844058450 XC= -23.942665699640 LO= -634.396825450353 NL= 17.469677722102 EW= 224.658321629664 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1959 43 1 8 ---- TOTAL ENERGY FOR 1959 -TH ITER= -78.547750742117 edel = -0.223620D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.222452593966 HA= 306.300130389022 XC= -23.920264254392 LO= -633.225430585401 NL= 17.417039485024 EW= 224.658321629664 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 489, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1960 43 1 9 ---- TOTAL ENERGY FOR 1960 -TH ITER= -78.589406906537 edel = -0.416562D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.146762586309 HA= 303.129748962198 XC= -23.890137875292 LO= -630.057659169783 NL= 17.423556960368 EW= 224.658321629664 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1448, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1961 43 1 10 ---- TOTAL ENERGY FOR 1961 -TH ITER= -78.595829299685 edel = -0.642239D-02 : SOLVER = SUBMAT + PKOSUGI KI= 30.124711945176 HA= 302.210908006953 XC= -23.882147030306 LO= -629.119915981664 NL= 17.412292130492 EW= 224.658321629664 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3488, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1962 43 1 11 ---- TOTAL ENERGY FOR 1962 -TH ITER= -78.599187268756 edel = -0.335797D-02 : SOLVER = SUBMAT + RMM3 KI= 30.106428547867 HA= 301.840113408280 XC= -23.874255293378 LO= -628.728208228921 NL= 17.398412667732 EW= 224.658321629664 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3714, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 1962) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 24.84 8 1 2 11 betar_dot_Psi 0.03000 18.63 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 17.39 36 3 4 8 m_XC_cal_potential 0.02400 14.91 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.70 2 5 6 22 m_CD_softpart 0.00700 4.35 1 6 7 12 energy_eigen_values 0.00600 3.73 2 7 8 10 modified_gram_schmidt 0.00400 2.48 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 1962 )-th iteration 0.16100 / 423.525 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1963 43 1 12 ---- TOTAL ENERGY FOR 1963 -TH ITER= -78.600711929739 edel = -0.152466D-02 : SOLVER = SUBMAT + RMM3 KI= 30.099942380609 HA= 301.526989379957 XC= -23.871878880978 LO= -628.409716819311 NL= 17.395630380321 EW= 224.658321629664 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3548, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1964 43 1 13 ---- TOTAL ENERGY FOR 1964 -TH ITER= -78.602990548508 edel = -0.227862D-02 : SOLVER = SUBMAT + RMM3 KI= 30.080385335983 HA= 300.600466275046 XC= -23.862552056074 LO= -627.485422029199 NL= 17.405810296074 EW= 224.658321629664 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4589, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1965 43 1 14 ---- TOTAL ENERGY FOR 1965 -TH ITER= -78.603820848378 edel = -0.830300D-03 : SOLVER = SUBMAT + RMM3 KI= 30.064125989554 HA= 300.198555205185 XC= -23.856104095592 LO= -627.061089526706 NL= 17.392369949517 EW= 224.658321629664 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3358, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1966 43 1 15 ---- TOTAL ENERGY FOR 1966 -TH ITER= -78.604509423115 edel = -0.688575D-03 : SOLVER = SUBMAT + RMM3 KI= 30.064238777361 HA= 300.569870098147 XC= -23.856586852379 LO= -627.426364866723 NL= 17.386011790815 EW= 224.658321629664 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2927, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1967 43 1 16 ---- TOTAL ENERGY FOR 1967 -TH ITER= -78.604496619879 edel = 0.128032D-04 : SOLVER = SUBMAT + RMM3 KI= 30.047258856910 HA= 300.384178075889 XC= -23.850525039633 LO= -627.208888667080 NL= 17.365158524370 EW= 224.658321629664 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1968 43 1 17 ---- TOTAL ENERGY FOR 1968 -TH ITER= -78.605032595878 edel = -0.535976D-03 : SOLVER = SUBMAT + RMM3 KI= 30.041596765143 HA= 300.195374162033 XC= -23.848904388412 LO= -627.017187005850 NL= 17.365766241544 EW= 224.658321629664 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1969 43 1 18 ---- TOTAL ENERGY FOR 1969 -TH ITER= -78.605148493476 edel = -0.115898D-03 : SOLVER = SUBMAT + RMM3 KI= 30.036221033305 HA= 300.005674827442 XC= -23.846652564958 LO= -626.824234887584 NL= 17.365521468655 EW= 224.658321629664 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1970 43 1 19 ---- TOTAL ENERGY FOR 1970 -TH ITER= -78.605163979906 edel = -0.154864D-04 : SOLVER = SUBMAT + RMM3 KI= 30.036931124252 HA= 299.972561672541 XC= -23.846695345351 LO= -626.794345774219 NL= 17.368062713208 EW= 224.658321629664 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1971 43 1 20 ---- TOTAL ENERGY FOR 1971 -TH ITER= -78.605162709112 edel = 0.127079D-05 : SOLVER = SUBMAT + RMM3 KI= 30.035997763707 HA= 299.925358817724 XC= -23.846228943597 LO= -626.746711422495 NL= 17.368099445886 EW= 224.658321629664 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1972 43 1 21 ---- TOTAL ENERGY FOR 1972 -TH ITER= -78.605168446614 edel = -0.573750D-05 : SOLVER = SUBMAT + RMM3 KI= 30.036719491641 HA= 299.946411954581 XC= -23.846542309355 LO= -626.768444628392 NL= 17.368365415248 EW= 224.658321629664 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1973 43 1 22 ---- TOTAL ENERGY FOR 1973 -TH ITER= -78.605170441825 edel = -0.199521D-05 : SOLVER = SUBMAT + RMM3 KI= 30.037262840607 HA= 299.967465301842 XC= -23.846738730317 LO= -626.790045133002 NL= 17.368563649380 EW= 224.658321629664 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1974 43 1 23 ---- TOTAL ENERGY FOR 1974 -TH ITER= -78.605170769718 edel = -0.327892D-06 : SOLVER = SUBMAT + RMM3 KI= 30.037141755488 HA= 299.966048023202 XC= -23.846684566890 LO= -626.788477574186 NL= 17.368479963006 EW= 224.658321629664 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1975 43 1 24 ---- TOTAL ENERGY FOR 1975 -TH ITER= -78.605171211516 edel = -0.441798D-06 : SOLVER = SUBMAT + RMM3 KI= 30.037087578131 HA= 299.971284567511 XC= -23.846665995962 LO= -626.793656596149 NL= 17.368457605289 EW= 224.658321629664 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1976 43 1 25 ---- TOTAL ENERGY FOR 1976 -TH ITER= -78.605171401575 edel = -0.190059D-06 : SOLVER = SUBMAT + RMM3 KI= 30.036920455805 HA= 299.968889317121 XC= -23.846601527453 LO= -626.791090161402 NL= 17.368388884690 EW= 224.658321629664 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1977 43 1 26 ---- TOTAL ENERGY FOR 1977 -TH ITER= -78.605171444499 edel = -0.429239D-07 : SOLVER = SUBMAT + RMM3 KI= 30.036871635248 HA= 299.968163684467 XC= -23.846581733127 LO= -626.790330641653 NL= 17.368383980902 EW= 224.658321629664 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1978 43 1 27 ---- TOTAL ENERGY FOR 1978 -TH ITER= -78.605171469484 edel = -0.249853D-07 : SOLVER = SUBMAT + RMM3 KI= 30.036865328606 HA= 299.968571328222 XC= -23.846577602878 LO= -626.790747243771 NL= 17.368395090673 EW= 224.658321629664 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1979 43 1 28 ---- TOTAL ENERGY FOR 1979 -TH ITER= -78.605171486659 edel = -0.171748D-07 : SOLVER = SUBMAT + RMM3 KI= 30.036874301317 HA= 299.968308723203 XC= -23.846581482733 LO= -626.790505077149 NL= 17.368410419040 EW= 224.658321629664 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1980 43 1 29 ---- TOTAL ENERGY FOR 1980 -TH ITER= -78.605171495873 edel = -0.921345D-08 : SOLVER = SUBMAT + RMM3 KI= 30.036887793637 HA= 299.968297735909 XC= -23.846586089899 LO= -626.790510640800 NL= 17.368418075616 EW= 224.658321629664 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1981 43 1 30 ---- TOTAL ENERGY FOR 1981 -TH ITER= -78.605171500580 edel = -0.470740D-08 : SOLVER = SUBMAT + RMM3 KI= 30.036871836788 HA= 299.967793520439 XC= -23.846579796354 LO= -626.789985235718 NL= 17.368406544602 EW= 224.658321629664 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1982 43 1 31 ---- TOTAL ENERGY FOR 1982 -TH ITER= -78.605171502286 edel = -0.170577D-08 : SOLVER = SUBMAT + RMM3 KI= 30.036869268489 HA= 299.967745207464 XC= -23.846578542946 LO= -626.789933448492 NL= 17.368404383536 EW= 224.658321629664 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1706D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 1982 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 2 8.409814 5.413768 10.597643 0.000174 0.000000 0.001008 0.001023 !forc 2 12 5.661076 1.804589 35.881313 -0.000174 0.000000 -0.001008 0.001023 !forc 3 11 9.777418 1.804589 34.462103 -0.000276 0.000000 -0.000897 0.000939 !forc 4 1 4.293472 5.413768 12.016853 0.000276 0.000000 0.000897 0.000939 !forc 5 4 10.465285 1.804589 9.098505 0.000066 0.000000 0.000875 0.000878 !forc 6 14 3.605605 5.413768 37.380451 -0.000066 0.000000 -0.000875 0.000878 !forc 7 5 0.061464 1.804589 6.840277 -0.000062 0.000000 0.000716 0.000718 !forc 8 15 -0.221819 5.413768 39.687337 0.000062 0.000000 -0.000716 0.000718 !forc 9 3 3.807437 1.804589 9.287124 -0.000085 0.000000 0.000671 0.000676 !forc 10 13 10.263453 5.413768 37.191832 0.000085 0.000000 -0.000671 0.000676 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 41293 newldg = 13749 Ewald sum = 0.224442091096D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 1982) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 19.23 8 1 2 11 betar_dot_Psi 0.03800 18.27 12 2 3 8 m_XC_cal_potential 0.03500 16.83 3 3 4 13 m_ES_WF_in_Rspace(1) 0.03400 16.35 42 4 5 26 m_Force_term_drv_of_flmt 0.01500 7.21 1 5 6 16 evolve_WFs_in_subspace 0.01400 6.73 2 6 7 12 energy_eigen_values 0.01100 5.29 4 7 8 22 m_CD_softpart 0.00700 3.37 1 8 9 10 modified_gram_schmidt 0.00600 2.88 4 9 10 25 m_CD_mix_pulay 0.00100 0.48 1 10 Total cputime of ( 1982 )-th iteration 0.20800 / 426.807 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1983 43 2 1 ---- TOTAL ENERGY FOR 1983 -TH ITER= -78.605199632312 edel = -0.281300D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.033664257428 HA= 299.752333821114 XC= -23.845235269074 LO= -626.355420218707 NL= 17.367366681290 EW= 224.442091095637 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 1983) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06500 24.25 6 1 2 17 decide_correction_vector 0.05500 20.52 6 2 3 15 m_ES_Vnonlocal_W 0.04300 16.04 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04000 14.93 54 4 5 20 prepare_Hloc_phi 0.03900 14.55 6 5 6 11 betar_dot_Psi 0.03000 11.19 10 6 7 8 m_XC_cal_potential 0.02300 8.58 2 7 8 16 evolve_WFs_in_subspace 0.01300 4.85 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.61 6 9 10 22 m_CD_softpart 0.00700 2.61 1 10 Total cputime of ( 1983 )-th iteration 0.26800 / 427.074 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1984 43 2 2 ---- TOTAL ENERGY FOR 1984 -TH ITER= -78.605199688432 edel = -0.561202D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.033543455673 HA= 299.743124658760 XC= -23.845195891626 LO= -626.346234626366 NL= 17.367471619490 EW= 224.442091095637 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1985 43 2 3 ---- TOTAL ENERGY FOR 1985 -TH ITER= -78.605199809220 edel = -0.120788D-06 : SOLVER = SUBMAT + RMM3 KI= 30.033596785715 HA= 299.745823975421 XC= -23.845220653543 LO= -626.349001796224 NL= 17.367510783773 EW= 224.442091095637 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 1985) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.47 8 1 2 11 betar_dot_Psi 0.03100 19.25 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 18.01 36 3 4 8 m_XC_cal_potential 0.02400 14.91 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.70 2 5 6 22 m_CD_softpart 0.00700 4.35 1 6 7 12 energy_eigen_values 0.00500 3.11 2 7 8 10 modified_gram_schmidt 0.00300 1.86 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 1985 )-th iteration 0.16100 / 427.495 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1986 43 2 4 ---- TOTAL ENERGY FOR 1986 -TH ITER= -78.605199900901 edel = -0.916816D-07 : SOLVER = SUBMAT + RMM3 KI= 30.033635704884 HA= 299.748683544233 XC= -23.845234462605 LO= -626.351904865222 NL= 17.367529082172 EW= 224.442091095637 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1987 43 2 5 ---- TOTAL ENERGY FOR 1987 -TH ITER= -78.605199960522 edel = -0.596209D-07 : SOLVER = SUBMAT + RMM3 KI= 30.033712397889 HA= 299.754439845008 XC= -23.845263812964 LO= -626.357756830597 NL= 17.367577344504 EW= 224.442091095637 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1988 43 2 6 ---- TOTAL ENERGY FOR 1988 -TH ITER= -78.605199963229 edel = -0.270680D-08 : SOLVER = SUBMAT + RMM3 KI= 30.033706108607 HA= 299.754343416376 XC= -23.845260098770 LO= -626.357657568896 NL= 17.367577083817 EW= 224.442091095637 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1989 43 2 7 ---- TOTAL ENERGY FOR 1989 -TH ITER= -78.605199963552 edel = -0.322629D-09 : SOLVER = SUBMAT + RMM3 KI= 30.033706187629 HA= 299.754406689649 XC= -23.845259663074 LO= -626.357726725535 NL= 17.367582452143 EW= 224.442091095637 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.3226D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.959600830017D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 1989 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 2 8.410423 5.413768 10.601172 0.000194 0.000000 0.000940 0.000960 !forc 2 12 5.660467 1.804589 35.877784 -0.000194 0.000000 -0.000940 0.000960 !forc 3 11 9.776453 1.804589 34.458962 -0.000200 0.000000 -0.000846 0.000869 !forc 4 1 4.294437 5.413768 12.019994 0.000200 0.000000 0.000846 0.000869 !forc 5 4 10.465515 1.804589 9.101568 0.000023 0.000000 0.000827 0.000828 !forc 6 14 3.605374 5.413768 37.377388 -0.000023 0.000000 -0.000827 0.000828 !forc 7 13 10.263750 5.413768 37.189485 -0.000010 0.000000 -0.000701 0.000701 !forc 8 3 3.807140 1.804589 9.289471 0.000010 0.000000 0.000701 0.000701 !forc 9 5 0.061248 1.804589 6.842781 -0.000070 0.000000 0.000608 0.000612 !forc 10 15 -0.221603 5.413768 39.684832 0.000070 0.000000 -0.000608 0.000612 STRESS TENSOR KI 0.0041652629 -0.0000000000 0.0000112292 -0.0000000000 0.0041699876 -0.0000000000 0.0000112292 -0.0000000000 0.0042323389 STRESS TENSOR G1 -0.0004132252 0.0000000000 -0.0000044459 0.0000000000 -0.0004115257 0.0000000000 -0.0000044459 0.0000000000 -0.0004232139 STRESS TENSOR G2 0.0002928019 -0.0000000000 0.0000029458 -0.0000000000 0.0002926884 -0.0000000000 0.0000029458 -0.0000000000 0.0002988414 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014080309 0.0000000000 0.0000000000 0.0000000000 -0.0014080309 0.0000000000 0.0000000000 0.0000000000 -0.0014080309 STRESS TENSOR XC -0.0015284542 0.0000000000 -0.0000015001 0.0000000000 -0.0015268682 0.0000000000 -0.0000015001 0.0000000000 -0.0015324034 STRESS TENSOR LO -0.1267124725 0.0000000000 0.0015340701 0.0000000000 -0.1285839104 -0.0000000000 0.0015340701 -0.0000000000 0.1223739853 STRESS TENSOR HA 0.0612354295 -0.0000000000 -0.0005848311 -0.0000000000 0.0620183015 0.0000000000 -0.0005848311 0.0000000000 -0.0605374978 STRESS TENSOR NL 0.0050969659 -0.0000000000 -0.0000507127 -0.0000000000 0.0050992993 -0.0000000000 -0.0000507127 -0.0000000000 0.0050659780 STRESS TENSOR EW 0.0577453566 -0.0000000000 -0.0009059980 -0.0000000000 0.0588169011 0.0000000000 -0.0009059980 0.0000000000 -0.0696034173 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000020882 0.0000000000 0.0000022574 0.0000000000 -0.0000062891 0.0000000000 0.0000022574 0.0000000000 -0.0000010163 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000020882 0.0000000000 0.0000022574 0.0000000000 -0.0000062891 0.0000000000 0.0000022574 0.0000000000 -0.0000010163 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.29443707 5.41376822 12.01999386 0.3046757 0.7500000 0.2586597 !ion 2 8.41042286 5.41376822 10.60117187 0.5935573 0.7500000 0.2284676 !ion 3 3.80714017 1.80458941 9.28947097 0.2697727 0.2500000 0.1999371 !ion 4 10.46551547 1.80458941 9.10156823 0.7376029 0.2500000 0.1963879 !ion 5 0.06124826 1.80458941 6.84278116 0.0059610 0.2500000 0.1470755 !ion 6 6.98115200 1.80458941 6.15880751 0.4920484 0.2500000 0.1328834 !ion 7 0.00403077 5.41376822 4.20121997 0.0013007 0.7500000 0.0902966 !ion 8 7.12822384 5.41376822 3.59157778 0.5017612 0.7500000 0.0777171 !ion 9 3.36844766 5.41376822 1.28039491 0.2370067 0.7500000 0.0277669 !ion 10 10.87087420 5.41376822 1.25827176 0.7641875 0.7500000 0.0278427 !ion 11 9.77645279 1.80458941 34.45896219 0.6953243 0.2500000 0.7413403 !ion 12 5.66046701 1.80458941 35.87778418 0.4064427 0.2500000 0.7715324 !ion 13 10.26374970 5.41376822 37.18948508 0.7302273 0.7500000 0.8000629 !ion 14 3.60537440 5.41376822 37.37738782 0.2623971 0.7500000 0.8036121 !ion 15 -0.22160313 5.41376822 39.68483239 -0.0059610 0.7500000 0.8529245 !ion 16 7.08973787 5.41376822 40.32014854 0.5079516 0.7500000 0.8671166 !ion 17 -0.16438564 1.80458941 42.32639358 -0.0013007 0.2500000 0.9097034 !ion 18 6.94266603 1.80458941 42.88737827 0.4982388 0.2500000 0.9222829 !ion 19 10.70244221 1.80458941 45.19856114 0.7629933 0.2500000 0.9722331 !ion 20 3.20001567 1.80458941 45.22068429 0.2358125 0.2500000 0.9721573 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05058021 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.002598 0.013276 0.020389 0.067689 0.079128 0.095341 ik = 2 0.026472 0.039206 0.045822 0.094926 0.096138 0.126089 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 10 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07400 3 1 2 15 m_ES_Vnonlocal_W 0.04200 8 2 3 11 betar_dot_Psi 0.03100 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02900 36 4 5 26 m_Force_term_drv_of_flmt 0.01500 1 5 6 16 evolve_WFs_in_subspace 0.01300 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00600 2 8 9 10 modified_gram_schmidt 0.00200 2 9 10 23 m_CD_hardpart 0.00100 1 10 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.304676 0.750000 0.258660 4.2944 5.4138 12.0200 1 1 1 !** 2 0.593557 0.750000 0.228468 8.4104 5.4138 10.6012 1 1 1 !** 3 0.269773 0.250000 0.199937 3.8071 1.8046 9.2895 1 1 1 !** 4 0.737603 0.250000 0.196388 10.4655 1.8046 9.1016 1 1 1 !** 5 0.005961 0.250000 0.147075 0.0612 1.8046 6.8428 1 1 1 !** 6 0.492048 0.250000 0.132883 6.9812 1.8046 6.1588 1 1 1 !** 7 0.001301 0.750000 0.090297 0.0040 5.4138 4.2012 1 1 1 !** 8 0.501761 0.750000 0.077717 7.1282 5.4138 3.5916 1 1 1 !** 9 0.237007 0.750000 0.027767 3.3684 5.4138 1.2804 1 1 1 !** 10 0.764187 0.750000 0.027843 10.8709 5.4138 1.2583 1 1 1 !** 11 0.695324 0.250000 0.741340 9.7765 1.8046 34.4590 1 1 1 !** 12 0.406443 0.250000 0.771532 5.6605 1.8046 35.8778 1 1 1 !** 13 0.730227 0.750000 0.800063 10.2637 5.4138 37.1895 1 1 1 !** 14 0.262397 0.750000 0.803612 3.6054 5.4138 37.3774 1 1 1 !** 15 -0.005961 0.750000 0.852925 -0.2216 5.4138 39.6848 1 1 1 !** 16 0.507952 0.750000 0.867117 7.0897 5.4138 40.3201 1 1 1 !** 17 -0.001301 0.250000 0.909703 -0.1644 1.8046 42.3264 1 1 1 !** 18 0.498239 0.250000 0.922283 6.9427 1.8046 42.8874 1 1 1 !** 19 0.762993 0.250000 0.972233 10.7024 1.8046 45.1986 1 1 1 !** 20 0.235813 0.250000 0.972157 3.2000 1.8046 45.2207 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2312447335 0.0000000000 -0.0486575024 b_vector -0.0000000000 7.2183576240 -0.0000000000 c_vector -0.1603548663 0.0000000000 46.5276135518 -- stress tensor obtained from iteration_unit_cell 43 -- 0.0000020882 0.0000000000 0.0000022574 0.0000000000 -0.0000062891 0.0000000000 0.0000022574 0.0000000000 -0.0000010163 -- current cps and pos -- 4.2944370744 5.4137682180 12.0199938556 0.3046756975 0.7500000000 0.2586597011 8.4104228599 5.4137682180 10.6011718733 0.5935572687 0.7500000000 0.2284676147 3.8071401662 1.8045894060 9.2894709663 0.2697726818 0.2500000000 0.1999371281 10.4655154694 1.8045894060 9.1015682251 0.7376028881 0.2500000000 0.1963878532 0.0612482613 1.8045894060 6.8427811568 0.0059610057 0.2500000000 0.1470754823 6.9811519954 1.8045894060 6.1588075072 0.4920483509 0.2500000000 0.1328834402 0.0040307739 5.4137682180 4.2012199746 0.0013006779 0.7500000000 0.0902965560 7.1282238389 5.4137682180 3.5915777798 0.5017611805 0.7500000000 0.0777171221 3.3684476604 5.4137682180 1.2803949139 0.2370066905 0.7500000000 0.0277668887 10.8708742011 5.4137682180 1.2582717629 0.7641874706 0.7500000000 0.0278427179 9.7764527929 1.8045894060 34.4589621937 0.6953243025 0.2500000000 0.7413402989 5.6604670073 1.8045894060 35.8777841760 0.4064427313 0.2500000000 0.7715323853 10.2637497010 5.4137682180 37.1894850830 0.7302273182 0.7500000000 0.8000628719 3.6053743979 5.4137682180 37.3773878242 0.2623971119 0.7500000000 0.8036121468 -0.2216031276 5.4137682180 39.6848323950 -0.0059610057 0.7500000000 0.8529245177 7.0897378718 5.4137682180 40.3201485421 0.5079516491 0.7500000000 0.8671165598 -0.1643856401 1.8045894060 42.3263935771 -0.0013006779 0.2500000000 0.9097034440 6.9426660283 1.8045894060 42.8873782695 0.4982388195 0.2500000000 0.9222828779 10.7024422069 1.8045894060 45.1985611355 0.7629933095 0.2500000000 0.9722331113 3.2000156661 1.8045894060 45.2206842864 0.2358125294 0.2500000000 0.9721572821 -- max. stress : 0.0000062891 -- -- force acting on the unit cell -- a_vector 0.0000296072 -0.0000000000 0.0000321752 b_vector -0.0000000000 -0.0000453967 0.0000000000 c_vector 0.0001046971 -0.0000000000 -0.0000476470 !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0008449818 -0.0000000000 0.0009268425 b_vector -0.0000000000 -0.0010449807 0.0000000000 c_vector 0.0029956227 0.0000000000 -0.0074477744 max: 0.0074477744 -- new lattice -- a_vector 14.2320897153 0.0000000000 -0.0477306600 b_vector -0.0000000000 7.2173126433 -0.0000000000 c_vector -0.1573592435 0.0000000000 46.5201657774 -- new cps and pos -- 4.2954693667 5.4129844824 12.0183498029 0.3046756975 0.7500000000 0.2586597011 8.4116088078 5.4129844824 10.6000204321 0.5935572687 0.7500000000 0.2284676147 3.8079670554 1.8043281608 9.2882319165 0.2697726818 0.2500000000 0.1999371281 10.4667270343 1.8043281608 9.1007892143 0.7376028881 0.2500000000 0.1963878532 0.0616938809 1.8043281608 6.8416912967 0.0059610057 0.2500000000 0.1470754823 6.9819658360 1.8043281608 6.1582738727 0.4920483509 0.2500000000 0.1328834402 0.0043023673 5.4129844824 4.2005486718 0.0013006779 0.7500000000 0.0902965560 7.1288806292 5.4129844824 3.5914640138 0.5017611805 0.7500000000 0.0777171221 3.3687311058 5.4129844824 1.2804077802 0.2370066905 0.7500000000 0.0277668887 10.8716033319 5.4129844824 1.2587726780 0.7641874706 0.7500000000 0.0278427179 9.7792611051 1.8043281608 34.4540853145 0.6953243025 0.2500000000 0.7413402989 5.6631216640 1.8043281608 35.8724146853 0.4064427313 0.2500000000 0.7715323853 10.2667634164 5.4129844824 37.1842032009 0.7302273182 0.7500000000 0.8000628719 3.6080034375 5.4129844824 37.3716459031 0.2623971119 0.7500000000 0.8036121468 -0.2190531244 5.4129844824 39.6784744807 -0.0059610057 0.7500000000 0.8529245177 7.0927646358 5.4129844824 40.3141612448 0.5079516491 0.7500000000 0.8671165598 -0.1616616109 1.8043281608 42.3196171056 -0.0013006779 0.2500000000 0.9097034440 6.9458498426 1.8043281608 42.8809711036 0.4982388195 0.2500000000 0.9222828779 10.7059993660 1.8043281608 45.1920273372 0.7629933095 0.2500000000 0.9722331113 3.2031271399 1.8043281608 45.2136624394 0.2358125294 0.2500000000 0.9721572821 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4415 -0.0000 0.0005 14.2321 -0.0000 -0.1574 0.0000 0.8706 0.0000 0.0000 7.2173 0.0000 0.0015 -0.0000 0.1351 -0.0477 -0.0000 46.5202 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.23217 a2= 7.21731 a3= 46.52043 a.u. a = 90.00000 b = 90.38596 g = 90.00000 deg. axis angle 18.79648 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4415 -0.0000 0.0005 14.2321 -0.0000 -0.1574 0.0000 0.8706 0.0000 0.0000 7.2173 0.0000 0.0015 -0.0000 0.1351 -0.0477 -0.0000 46.5202 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.295469367 5.412984482 12.018349803 0.000000000 2 8.411608808 5.412984482 10.600020432 0.000000000 3 3.807967055 1.804328161 9.288231916 0.000000000 4 10.466727034 1.804328161 9.100789214 0.000000000 5 0.061693881 1.804328161 6.841691297 0.000000000 6 6.981965836 1.804328161 6.158273873 0.000000000 7 0.004302367 5.412984482 4.200548672 0.000000000 8 7.128880629 5.412984482 3.591464014 0.000000000 9 3.368731106 5.412984482 1.280407780 0.000000000 10 10.871603332 5.412984482 1.258772678 0.000000000 11 9.779261105 1.804328161 34.454085314 0.000000000 12 5.663121664 1.804328161 35.872414685 0.000000000 13 10.266763416 5.412984482 37.184203201 0.000000000 14 3.608003437 5.412984482 37.371645903 0.000000000 15 -0.219053124 5.412984482 39.678474481 0.000000000 16 7.092764636 5.412984482 40.314161245 0.000000000 17 -0.161661611 1.804328161 42.319617106 0.000000000 18 6.945849843 1.804328161 42.880971104 0.000000000 19 10.705999366 1.804328161 45.192027337 0.000000000 20 3.203127140 1.804328161 45.213662439 0.000000000 === Symmetrized internal coordinates === 1 0.304675698 0.750000000 0.258659701 2 0.593557269 0.750000000 0.228467615 3 0.269772682 0.250000000 0.199937128 4 0.737602888 0.250000000 0.196387853 5 0.005961006 0.250000000 0.147075482 6 0.492048351 0.250000000 0.132883440 7 0.001300678 0.750000000 0.090296556 8 0.501761181 0.750000000 0.077717122 9 0.237006691 0.750000000 0.027766889 10 0.764187471 0.750000000 0.027842718 11 0.695324302 0.250000000 0.741340299 12 0.406442731 0.250000000 0.771532385 13 0.730227318 0.750000000 0.800062872 14 0.262397112 0.750000000 0.803612147 15 -0.005961006 0.750000000 0.852924518 16 0.507951649 0.750000000 0.867116560 17 -0.001300678 0.250000000 0.909703444 18 0.498238819 0.250000000 0.922282878 19 0.762993309 0.250000000 0.972233111 20 0.235812529 0.250000000 0.972157282 === Lattice parameters === a ,b ,c = 14.23216975 7.21731264 46.52043192 Bohr alpha,beta,gamma = 90.00000000 90.38596228 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 3.6087 0.0000 1.0000 0.0000 0.5000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 -0.0000 -0.0000 1.0000 -0.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 3.6087 -0.0000 -1.0000 -0.0000 0.5000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 60 KNXP,KNYP,KNZP = 19 10 60 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 60 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5185 41277 41277 !pwBS kgp_reduced = 41277 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 41277 !kgp = 41277 !kgp_reduced = 41277 !|| ista_kngp, iend_kngp = 1, 2064, mp_kngp = 2064, kngp = 41277 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 632 n_rGpv = 19 10 60 mmdim = 38 20 120 !pwBS: g_list size = 38 20 120 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 78744192 53408960 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 53310656 53387968 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1101 -0.3265 0.0672 -0.2500 -0.3750 0.5000 0.5000 2 -0.1101 -0.1088 0.0672 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5188 5188 6457 !# JJT(=sum(iba)) = 10332 MEAN GRV = 3.99955838 !# pwbs kg_gamma = 0 ! iba( 1) = 5144, nbase( 5144, 1) = 6457 ! iba( 2) = 5188, nbase( 5188, 2) = 5865 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2064, mp_kgpm = 2064, kgpm = 41277 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5144 <> !|| ik = 2 iba( 2) = 5188 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.001998155394 !PP TOTAL ENERGY CORRECTION FROM PS = -0.1998155394D-02 alf = 2.166667 aamin = 13.000000 ! kg = 41277 newldg = 13741 Ewald sum = 0.224413718967D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 14 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.88100 1 1 2 8 m_XC_cal_potential 0.08700 4 2 3 15 m_ES_Vnonlocal_W 0.04200 8 3 4 11 betar_dot_Psi 0.03700 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03300 42 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01500 1 7 8 16 evolve_WFs_in_subspace 0.01300 2 8 9 12 energy_eigen_values 0.01100 4 9 10 4 m_PP_local_part 0.01000 1 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00400 4 12 13 23 m_CD_hardpart 0.00100 1 13 14 6 m_IS_structure_factor 0.00100 1 14 <> ---- iteration(total, unitcell, ionic, elelctronic) = 1990 44 1 1 ---- TOTAL ENERGY FOR 1990 -TH ITER= -46.821917810069 edel = 0.317833D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.647904369667 HA= 222.293087330504 XC= -21.812449038334 LO= -540.892783326399 NL= 17.528603887568 EW= 224.413718966925 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 959, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 1990) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06000 22.90 6 1 2 17 decide_correction_vector 0.05400 20.61 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 16.79 54 3 4 15 m_ES_Vnonlocal_W 0.04300 16.41 8 4 5 20 prepare_Hloc_phi 0.03900 14.89 6 5 6 11 betar_dot_Psi 0.02900 11.07 10 6 7 8 m_XC_cal_potential 0.02400 9.16 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.34 2 8 9 22 m_CD_softpart 0.00700 2.67 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.29 6 10 Total cputime of ( 1990 )-th iteration 0.26200 / 429.484 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1991 44 1 2 ---- TOTAL ENERGY FOR 1991 -TH ITER= -75.911618219840 edel = -0.290897D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.723978316445 HA= 320.332613893157 XC= -24.239044048940 LO= -649.884206120433 NL= 20.741320773005 EW= 224.413718966925 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 163, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 1992 44 1 3 ---- TOTAL ENERGY FOR 1992 -TH ITER= -77.629431677930 edel = -0.171781D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.668312106318 HA= 319.517666417667 XC= -24.373028291434 LO= -648.480192155046 NL= 19.624464342755 EW= 224.413718966925 PC= 0.000000000000 EN= -0.000373065116 PHYSICALLY CORRECT ENERGY = -77.629245145372 ---- iteration(total, unitcell, ionic, elelctronic) = 1993 44 1 4 ---- TOTAL ENERGY FOR 1993 -TH ITER= -78.146554474111 edel = -0.517123D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.222560372531 HA= 315.195089563157 XC= -24.274390590481 LO= -643.610750316588 NL= 18.907217530345 EW= 224.413718966925 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1994 44 1 5 ---- TOTAL ENERGY FOR 1994 -TH ITER= -78.448028901709 edel = -0.301474D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.315834561319 HA= 309.683400089486 XC= -23.954372752356 LO= -636.539724420529 NL= 17.633114653445 EW= 224.413718966925 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1995 44 1 6 ---- TOTAL ENERGY FOR 1995 -TH ITER= -78.480200705971 edel = -0.321718D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.315069586490 HA= 308.923454892718 XC= -23.952556427822 LO= -635.774067022443 NL= 17.594179298160 EW= 224.413718966925 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1996 44 1 7 ---- TOTAL ENERGY FOR 1996 -TH ITER= -78.508305086302 edel = -0.281044D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.303798460810 HA= 307.913466855934 XC= -23.949070328511 LO= -634.672433827520 NL= 17.482214786059 EW= 224.413718966925 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1997 44 1 8 ---- TOTAL ENERGY FOR 1997 -TH ITER= -78.519312993195 edel = -0.110079D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.280838842960 HA= 307.453039861690 XC= -23.940294317755 LO= -634.183465017513 NL= 17.456848670498 EW= 224.413718966925 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 1998 44 1 9 ---- TOTAL ENERGY FOR 1998 -TH ITER= -78.565724098793 edel = -0.464111D-01 : SOLVER = SUBMAT + RMM3 KI= 30.194640670378 HA= 304.875632665899 XC= -23.907025099131 LO= -631.579676710075 NL= 17.436985407212 EW= 224.413718966925 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1446, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 1998) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.31 8 1 2 11 betar_dot_Psi 0.03100 19.14 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 16.67 36 3 4 8 m_XC_cal_potential 0.02300 14.20 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.64 2 5 6 22 m_CD_softpart 0.00700 4.32 1 6 7 12 energy_eigen_values 0.00500 3.09 2 7 8 10 modified_gram_schmidt 0.00300 1.85 2 8 9 9 m_ESlhxc_potential 0.00100 0.62 1 9 10 25 m_CD_mix_pulay 0.00100 0.62 1 10 Total cputime of ( 1998 )-th iteration 0.16200 / 431.479 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 1999 44 1 10 ---- TOTAL ENERGY FOR 1999 -TH ITER= -78.585247427777 edel = -0.195233D-01 : SOLVER = SUBMAT + RMM3 KI= 30.132951895922 HA= 302.934149730525 XC= -23.884333296032 LO= -629.590314031383 NL= 17.408579306266 EW= 224.413718966925 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1289, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2000 44 1 11 ---- TOTAL ENERGY FOR 2000 -TH ITER= -78.594596807913 edel = -0.934938D-02 : SOLVER = SUBMAT + RMM3 KI= 30.120830405422 HA= 302.353085409684 XC= -23.879842727916 LO= -629.005586057753 NL= 17.403197195726 EW= 224.413718966925 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3593, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2001 44 1 12 ---- TOTAL ENERGY FOR 2001 -TH ITER= -78.599657507061 edel = -0.506070D-02 : SOLVER = SUBMAT + RMM3 KI= 30.104636875493 HA= 301.152934044596 XC= -23.873716230987 LO= -627.791610795193 NL= 17.394379632104 EW= 224.413718966925 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3713, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2002 44 1 13 ---- TOTAL ENERGY FOR 2002 -TH ITER= -78.603487770806 edel = -0.383026D-02 : SOLVER = SUBMAT + RMM3 KI= 30.083505393914 HA= 300.394358360546 XC= -23.864713995985 LO= -627.022948352029 NL= 17.392591855824 EW= 224.413718966925 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4080, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2003 44 1 14 ---- TOTAL ENERGY FOR 2003 -TH ITER= -78.604312904991 edel = -0.825134D-03 : SOLVER = SUBMAT + RMM3 KI= 30.069534762382 HA= 299.982368298988 XC= -23.857924189550 LO= -626.601738132536 NL= 17.389727388800 EW= 224.413718966925 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3051, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2004 44 1 15 ---- TOTAL ENERGY FOR 2004 -TH ITER= -78.604915718977 edel = -0.602814D-03 : SOLVER = SUBMAT + RMM3 KI= 30.053124567426 HA= 299.952667124552 XC= -23.852492049526 LO= -626.545006080133 NL= 17.373071751778 EW= 224.413718966925 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2582, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2005 44 1 16 ---- TOTAL ENERGY FOR 2005 -TH ITER= -78.604810656776 edel = 0.105062D-03 : SOLVER = SUBMAT + RMM3 KI= 30.050531158371 HA= 300.138450710027 XC= -23.851509889935 LO= -626.728712754359 NL= 17.372711152196 EW= 224.413718966925 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 394, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2006 44 1 17 ---- TOTAL ENERGY FOR 2006 -TH ITER= -78.605065526203 edel = -0.254869D-03 : SOLVER = SUBMAT + RMM3 KI= 30.040995886889 HA= 299.952174146051 XC= -23.848418448259 LO= -626.531493264514 NL= 17.367957186704 EW= 224.413718966925 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2007 44 1 18 ---- TOTAL ENERGY FOR 2007 -TH ITER= -78.605133956635 edel = -0.684304D-04 : SOLVER = SUBMAT + RMM3 KI= 30.037194391858 HA= 299.838704982980 XC= -23.846963976731 LO= -626.414829738769 NL= 17.367041417102 EW= 224.413718966925 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2008 44 1 19 ---- TOTAL ENERGY FOR 2008 -TH ITER= -78.605162419735 edel = -0.284631D-04 : SOLVER = SUBMAT + RMM3 KI= 30.037081907304 HA= 299.751770855881 XC= -23.846663580752 LO= -626.329689919836 NL= 17.368619350742 EW= 224.413718966925 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2009 44 1 20 ---- TOTAL ENERGY FOR 2009 -TH ITER= -78.605164047708 edel = -0.162797D-05 : SOLVER = SUBMAT + RMM3 KI= 30.035268427623 HA= 299.681665269257 XC= -23.845944472024 LO= -626.257651454381 NL= 17.367779214890 EW= 224.413718966925 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2010 44 1 21 ---- TOTAL ENERGY FOR 2010 -TH ITER= -78.605176104256 edel = -0.120565D-04 : SOLVER = SUBMAT + RMM3 KI= 30.036760996008 HA= 299.717204132099 XC= -23.846567099763 LO= -626.294825299143 NL= 17.368532199618 EW= 224.413718966925 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2011 44 1 22 ---- TOTAL ENERGY FOR 2011 -TH ITER= -78.605176759618 edel = -0.655363D-06 : SOLVER = SUBMAT + RMM3 KI= 30.036836804701 HA= 299.711395515572 XC= -23.846567740447 LO= -626.289057779805 NL= 17.368497473435 EW= 224.413718966925 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2012 44 1 23 ---- TOTAL ENERGY FOR 2012 -TH ITER= -78.605177977581 edel = -0.121796D-05 : SOLVER = SUBMAT + RMM3 KI= 30.036841578763 HA= 299.719259843460 XC= -23.846568021331 LO= -626.296922559312 NL= 17.368492213912 EW= 224.413718966925 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2013 44 1 24 ---- TOTAL ENERGY FOR 2013 -TH ITER= -78.605178616591 edel = -0.639010D-06 : SOLVER = SUBMAT + RMM3 KI= 30.036799459548 HA= 299.729167396729 XC= -23.846553232551 LO= -626.306800436342 NL= 17.368489229100 EW= 224.413718966925 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2014 44 1 25 ---- TOTAL ENERGY FOR 2014 -TH ITER= -78.605178733387 edel = -0.116796D-06 : SOLVER = SUBMAT + RMM3 KI= 30.036725250197 HA= 299.726788967728 XC= -23.846521845455 LO= -626.304354018803 NL= 17.368463946021 EW= 224.413718966925 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2015 44 1 26 ---- TOTAL ENERGY FOR 2015 -TH ITER= -78.605178801561 edel = -0.681737D-07 : SOLVER = SUBMAT + RMM3 KI= 30.036717334610 HA= 299.731490554480 XC= -23.846514402709 LO= -626.309039555957 NL= 17.368448301090 EW= 224.413718966925 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2016 44 1 27 ---- TOTAL ENERGY FOR 2016 -TH ITER= -78.605178846208 edel = -0.446471D-07 : SOLVER = SUBMAT + RMM3 KI= 30.036720794571 HA= 299.730956950564 XC= -23.846514897515 LO= -626.308510858809 NL= 17.368450198057 EW= 224.413718966925 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2017 44 1 28 ---- TOTAL ENERGY FOR 2017 -TH ITER= -78.605178883238 edel = -0.370308D-07 : SOLVER = SUBMAT + RMM3 KI= 30.036708941914 HA= 299.728869726570 XC= -23.846510423618 LO= -626.306412020587 NL= 17.368445925556 EW= 224.413718966925 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2018 44 1 29 ---- TOTAL ENERGY FOR 2018 -TH ITER= -78.605178898572 edel = -0.153332D-07 : SOLVER = SUBMAT + RMM3 KI= 30.036695335593 HA= 299.728174853090 XC= -23.846504125456 LO= -626.305703471355 NL= 17.368439542631 EW= 224.413718966925 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2019 44 1 30 ---- TOTAL ENERGY FOR 2019 -TH ITER= -78.605178904532 edel = -0.596020D-08 : SOLVER = SUBMAT + RMM3 KI= 30.036696471470 HA= 299.728586990462 XC= -23.846504285146 LO= -626.306118853370 NL= 17.368441805127 EW= 224.413718966925 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2020 44 1 31 ---- TOTAL ENERGY FOR 2020 -TH ITER= -78.605178902767 edel = 0.176499D-08 : SOLVER = SUBMAT + RMM3 KI= 30.036700522829 HA= 299.727925835278 XC= -23.846505973563 LO= -626.305462386541 NL= 17.368444132306 EW= 224.413718966925 PC= 0.000000000000 EN= 0.000000000000 edeltb = 0.1765D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.983964368308D-03 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 2020 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 2 8.411609 5.412984 10.600020 0.000159 0.000000 0.000971 0.000984 !forc 2 12 5.663122 1.804328 35.872415 -0.000159 0.000000 -0.000971 0.000984 !forc 3 11 9.779261 1.804328 34.454085 -0.000200 0.000000 -0.000894 0.000916 !forc 4 1 4.295469 5.412984 12.018350 0.000200 0.000000 0.000894 0.000916 !forc 5 4 10.466727 1.804328 9.100789 0.000042 0.000000 0.000827 0.000828 !forc 6 14 3.608003 5.412984 37.371646 -0.000042 0.000000 -0.000827 0.000828 !forc 7 13 10.266763 5.412984 37.184203 0.000031 0.000000 -0.000695 0.000696 !forc 8 3 3.807967 1.804328 9.288232 -0.000031 0.000000 0.000695 0.000696 !forc 9 5 0.061694 1.804328 6.841691 -0.000046 0.000000 0.000658 0.000659 !forc 10 15 -0.219053 5.412984 39.678474 0.000046 0.000000 -0.000658 0.000659 STRESS TENSOR KI 0.0041664159 -0.0000000000 0.0000111183 0.0000000000 0.0041715794 0.0000000000 0.0000111183 0.0000000000 0.0042339274 STRESS TENSOR G1 -0.0004133084 -0.0000000000 -0.0000044445 -0.0000000000 -0.0004115994 -0.0000000000 -0.0000044445 -0.0000000000 -0.0004233077 STRESS TENSOR G2 0.0002928662 0.0000000000 0.0000029454 0.0000000000 0.0002927453 0.0000000000 0.0000029454 0.0000000000 0.0002989123 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014084663 0.0000000000 0.0000000000 0.0000000000 -0.0014084663 -0.0000000000 0.0000000000 -0.0000000000 -0.0014084663 STRESS TENSOR XC -0.0015289085 -0.0000000000 -0.0000014991 -0.0000000000 -0.0015273203 -0.0000000000 -0.0000014991 -0.0000000000 -0.0015328617 STRESS TENSOR LO -0.1267317447 0.0000000000 0.0015188018 0.0000000000 -0.1286069775 -0.0000000000 0.0015188018 -0.0000000000 0.1223948534 STRESS TENSOR HA 0.0612445705 -0.0000000000 -0.0005770976 -0.0000000000 0.0620284161 0.0000000000 -0.0005770976 0.0000000000 -0.0605472592 STRESS TENSOR NL 0.0050983992 -0.0000000000 -0.0000508841 -0.0000000000 0.0051010432 0.0000000000 -0.0000508841 0.0000000000 0.0050674397 STRESS TENSOR EW 0.0577533580 -0.0000000000 -0.0008984029 -0.0000000000 0.0588276837 0.0000000000 -0.0008984029 0.0000000000 -0.0696166302 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000020904 0.0000000000 0.0000020363 0.0000000000 -0.0000055754 -0.0000000000 0.0000020363 -0.0000000000 -0.0000005307 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000020904 0.0000000000 0.0000020363 0.0000000000 -0.0000055754 -0.0000000000 0.0000020363 -0.0000000000 -0.0000005307 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.29546937 5.41298448 12.01834980 0.3046757 0.7500000 0.2586597 !ion 2 8.41160881 5.41298448 10.60002043 0.5935573 0.7500000 0.2284676 !ion 3 3.80796706 1.80432816 9.28823192 0.2697727 0.2500000 0.1999371 !ion 4 10.46672703 1.80432816 9.10078921 0.7376029 0.2500000 0.1963879 !ion 5 0.06169388 1.80432816 6.84169130 0.0059610 0.2500000 0.1470755 !ion 6 6.98196584 1.80432816 6.15827387 0.4920484 0.2500000 0.1328834 !ion 7 0.00430237 5.41298448 4.20054867 0.0013007 0.7500000 0.0902966 !ion 8 7.12888063 5.41298448 3.59146401 0.5017612 0.7500000 0.0777171 !ion 9 3.36873111 5.41298448 1.28040778 0.2370067 0.7500000 0.0277669 !ion 10 10.87160333 5.41298448 1.25877268 0.7641875 0.7500000 0.0278427 !ion 11 9.77926111 1.80432816 34.45408531 0.6953243 0.2500000 0.7413403 !ion 12 5.66312166 1.80432816 35.87241469 0.4064427 0.2500000 0.7715324 !ion 13 10.26676342 5.41298448 37.18420320 0.7302273 0.7500000 0.8000629 !ion 14 3.60800344 5.41298448 37.37164590 0.2623971 0.7500000 0.8036121 !ion 15 -0.21905312 5.41298448 39.67847448 -0.0059610 0.7500000 0.8529245 !ion 16 7.09276464 5.41298448 40.31416124 0.5079516 0.7500000 0.8671166 !ion 17 -0.16166161 1.80432816 42.31961711 -0.0013007 0.2500000 0.9097034 !ion 18 6.94584984 1.80432816 42.88097110 0.4982388 0.2500000 0.9222829 !ion 19 10.70599937 1.80432816 45.19202734 0.7629933 0.2500000 0.9722331 !ion 20 3.20312714 1.80432816 45.21366244 0.2358125 0.2500000 0.9721573 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05392844 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.002632 0.013344 0.020454 0.067732 0.079172 0.095403 ik = 2 0.026528 0.039282 0.045894 0.094999 0.096210 0.126494 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 13 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.04000 8 2 3 11 betar_dot_Psi 0.03000 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02800 36 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01300 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00500 2 8 9 10 modified_gram_schmidt 0.00400 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 23 m_CD_hardpart 0.00100 1 11 12 28 m_Force_term_Elocal_and_Epc 0.00100 1 12 13 30 m_CD_wd_chgq 0.00100 1 13 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.304676 0.750000 0.258660 4.2955 5.4130 12.0183 1 1 1 !** 2 0.593557 0.750000 0.228468 8.4116 5.4130 10.6000 1 1 1 !** 3 0.269773 0.250000 0.199937 3.8080 1.8043 9.2882 1 1 1 !** 4 0.737603 0.250000 0.196388 10.4667 1.8043 9.1008 1 1 1 !** 5 0.005961 0.250000 0.147075 0.0617 1.8043 6.8417 1 1 1 !** 6 0.492048 0.250000 0.132883 6.9820 1.8043 6.1583 1 1 1 !** 7 0.001301 0.750000 0.090297 0.0043 5.4130 4.2005 1 1 1 !** 8 0.501761 0.750000 0.077717 7.1289 5.4130 3.5915 1 1 1 !** 9 0.237007 0.750000 0.027767 3.3687 5.4130 1.2804 1 1 1 !** 10 0.764187 0.750000 0.027843 10.8716 5.4130 1.2588 1 1 1 !** 11 0.695324 0.250000 0.741340 9.7793 1.8043 34.4541 1 1 1 !** 12 0.406443 0.250000 0.771532 5.6631 1.8043 35.8724 1 1 1 !** 13 0.730227 0.750000 0.800063 10.2668 5.4130 37.1842 1 1 1 !** 14 0.262397 0.750000 0.803612 3.6080 5.4130 37.3716 1 1 1 !** 15 -0.005961 0.750000 0.852925 -0.2191 5.4130 39.6785 1 1 1 !** 16 0.507952 0.750000 0.867117 7.0928 5.4130 40.3142 1 1 1 !** 17 -0.001301 0.250000 0.909703 -0.1617 1.8043 42.3196 1 1 1 !** 18 0.498239 0.250000 0.922283 6.9458 1.8043 42.8810 1 1 1 !** 19 0.762993 0.250000 0.972233 10.7060 1.8043 45.1920 1 1 1 !** 20 0.235813 0.250000 0.972157 3.2031 1.8043 45.2137 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2320897153 0.0000000000 -0.0477306600 b_vector -0.0000000000 7.2173126433 -0.0000000000 c_vector -0.1573592435 0.0000000000 46.5201657774 -- stress tensor obtained from iteration_unit_cell 44 -- 0.0000020904 0.0000000000 0.0000020363 0.0000000000 -0.0000055754 -0.0000000000 0.0000020363 -0.0000000000 -0.0000005307 -- current cps and pos -- 4.2954693667 5.4129844824 12.0183498029 0.3046756975 0.7500000000 0.2586597011 8.4116088078 5.4129844824 10.6000204321 0.5935572687 0.7500000000 0.2284676147 3.8079670554 1.8043281608 9.2882319165 0.2697726818 0.2500000000 0.1999371281 10.4667270343 1.8043281608 9.1007892143 0.7376028881 0.2500000000 0.1963878532 0.0616938809 1.8043281608 6.8416912967 0.0059610057 0.2500000000 0.1470754823 6.9819658360 1.8043281608 6.1582738727 0.4920483509 0.2500000000 0.1328834402 0.0043023673 5.4129844824 4.2005486718 0.0013006779 0.7500000000 0.0902965560 7.1288806292 5.4129844824 3.5914640138 0.5017611805 0.7500000000 0.0777171221 3.3687311058 5.4129844824 1.2804077802 0.2370066905 0.7500000000 0.0277668887 10.8716033319 5.4129844824 1.2587726780 0.7641874706 0.7500000000 0.0278427179 9.7792611051 1.8043281608 34.4540853145 0.6953243025 0.2500000000 0.7413402989 5.6631216640 1.8043281608 35.8724146853 0.4064427313 0.2500000000 0.7715323853 10.2667634164 5.4129844824 37.1842032009 0.7302273182 0.7500000000 0.8000628719 3.6080034375 5.4129844824 37.3716459031 0.2623971119 0.7500000000 0.8036121468 -0.2190531244 5.4129844824 39.6784744807 -0.0059610057 0.7500000000 0.8529245177 7.0927646358 5.4129844824 40.3141612448 0.5079516491 0.7500000000 0.8671165598 -0.1616616109 1.8043281608 42.3196171056 -0.0013006779 0.2500000000 0.9097034440 6.9458498426 1.8043281608 42.8809711036 0.4982388195 0.2500000000 0.9222828779 10.7059993660 1.8043281608 45.1920273372 0.7629933095 0.2500000000 0.9722331113 3.2031271399 1.8043281608 45.2136624394 0.2358125294 0.2500000000 0.9721572821 -- max. stress : 0.0000055754 -- -- force acting on the unit cell -- a_vector 0.0000296534 -0.0000000000 0.0000290066 b_vector -0.0000000000 -0.0000402395 0.0000000000 c_vector 0.0000944015 -0.0000000000 -0.0000250072 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0008842449 -0.0000000000 0.0010573505 b_vector -0.0000000000 -0.0012819230 0.0000000000 c_vector 0.0034291540 0.0000000000 -0.0057496304 max: 0.0057496304 -- new lattice -- a_vector 14.2329739602 0.0000000000 -0.0466733095 b_vector -0.0000000000 7.2160307203 -0.0000000000 c_vector -0.1539300895 0.0000000000 46.5144161469 -- new cps and pos -- 4.2966257585 5.4120230402 12.0171847542 0.3046756975 0.7500000000 0.2586597011 8.4129171084 5.4120230402 10.5993344259 0.5935572687 0.7500000000 0.2284676147 3.8088912157 1.8040076801 9.2873675962 0.2697726818 0.2500000000 0.1999371281 10.4680527001 1.8040076801 9.1004399615 0.7376028881 0.2500000000 0.1963878532 0.0622034964 1.8040076801 6.8408519699 0.0059610057 0.2500000000 0.1470754823 6.9828566050 1.8040076801 6.1580301095 0.4920483509 0.2500000000 0.1328834402 0.0046131582 5.4120230402 4.2000308752 0.0013006779 0.7500000000 0.0902965560 7.1295908129 5.4120230402 3.5915477065 0.5017611805 0.7500000000 0.0777171221 3.3690358947 5.4120230402 1.2804987300 0.2370066905 0.7500000000 0.0277668887 10.8723745377 5.4120230402 1.2594206067 0.7641874706 0.7500000000 0.0278427179 9.7824181121 1.8040076801 34.4505580832 0.6953243025 0.2500000000 0.7413402989 5.6661267623 1.8040076801 35.8684084116 0.4064427313 0.2500000000 0.7715323853 10.2701526549 5.4120230402 37.1803752413 0.7302273182 0.7500000000 0.8000628719 3.6109911706 5.4120230402 37.3673028759 0.2623971119 0.7500000000 0.8036121468 -0.2161335859 5.4120230402 39.6735641770 -0.0059610057 0.7500000000 0.8529245177 7.0961872657 5.4120230402 40.3097127279 0.5079516491 0.7500000000 0.8671165598 -0.1585432478 1.8040076801 42.3143852717 -0.0013006779 0.2500000000 0.9097034440 6.9494530578 1.8040076801 42.8761951309 0.4982388195 0.2500000000 0.9222828779 10.7100079760 1.8040076801 45.1872441075 0.7629933095 0.2500000000 0.9722331113 3.2066693330 1.8040076801 45.2083222308 0.2358125294 0.2500000000 0.9721572821 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4415 -0.0000 0.0004 14.2330 -0.0000 -0.1539 0.0000 0.8707 0.0000 0.0000 7.2160 0.0000 0.0015 -0.0000 0.1351 -0.0467 -0.0000 46.5144 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.23305 a2= 7.21603 a3= 46.51467 a.u. a = 90.00000 b = 90.37749 g = 90.00000 deg. axis angle 18.80184 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4415 -0.0000 0.0004 14.2330 -0.0000 -0.1539 0.0000 0.8707 0.0000 0.0000 7.2160 0.0000 0.0015 -0.0000 0.1351 -0.0467 -0.0000 46.5144 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.296625759 5.412023040 12.017184754 0.000000000 2 8.412917108 5.412023040 10.599334426 0.000000000 3 3.808891216 1.804007680 9.287367596 0.000000000 4 10.468052700 1.804007680 9.100439962 0.000000000 5 0.062203496 1.804007680 6.840851970 0.000000000 6 6.982856605 1.804007680 6.158030110 0.000000000 7 0.004613158 5.412023040 4.200030875 0.000000000 8 7.129590813 5.412023040 3.591547707 0.000000000 9 3.369035895 5.412023040 1.280498730 0.000000000 10 10.872374538 5.412023040 1.259420607 0.000000000 11 9.782418112 1.804007680 34.450558083 0.000000000 12 5.666126762 1.804007680 35.868408412 0.000000000 13 10.270152655 5.412023040 37.180375241 0.000000000 14 3.610991171 5.412023040 37.367302876 0.000000000 15 -0.216133586 5.412023040 39.673564177 0.000000000 16 7.096187266 5.412023040 40.309712728 0.000000000 17 -0.158543248 1.804007680 42.314385272 0.000000000 18 6.949453058 1.804007680 42.876195131 0.000000000 19 10.710007976 1.804007680 45.187244107 0.000000000 20 3.206669333 1.804007680 45.208322231 0.000000000 === Symmetrized internal coordinates === 1 0.304675698 0.750000000 0.258659701 2 0.593557269 0.750000000 0.228467615 3 0.269772682 0.250000000 0.199937128 4 0.737602888 0.250000000 0.196387853 5 0.005961006 0.250000000 0.147075482 6 0.492048351 0.250000000 0.132883440 7 0.001300678 0.750000000 0.090296556 8 0.501761181 0.750000000 0.077717122 9 0.237006691 0.750000000 0.027766889 10 0.764187471 0.750000000 0.027842718 11 0.695324302 0.250000000 0.741340299 12 0.406442731 0.250000000 0.771532385 13 0.730227318 0.750000000 0.800062872 14 0.262397112 0.750000000 0.803612147 15 -0.005961006 0.750000000 0.852924518 16 0.507951649 0.750000000 0.867116560 17 -0.001300678 0.250000000 0.909703444 18 0.498238819 0.250000000 0.922282878 19 0.762993309 0.250000000 0.972233111 20 0.235812529 0.250000000 0.972157282 === Lattice parameters === a ,b ,c = 14.23305049 7.21603072 46.51467085 Bohr alpha,beta,gamma = 90.00000000 90.37749397 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 -0.0000 0.0000 -0.0000 1.0000 -0.0000 3.6080 0.0000 1.0000 0.0000 0.5000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 3.6080 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 60 KNXP,KNYP,KNZP = 19 10 60 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 60 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5185 41273 41273 !pwBS kgp_reduced = 41273 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 41273 !kgp = 41273 !kgp_reduced = 41273 !|| ista_kngp, iend_kngp = 1, 2064, mp_kngp = 2064, kngp = 41273 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 632 n_rGpv = 19 10 60 mmdim = 38 20 120 !pwBS: g_list size = 38 20 120 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 53276288 51432128 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 71211840 78743936 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1101 -0.3265 0.0672 -0.2500 -0.3750 0.5000 0.5000 2 -0.1101 -0.1088 0.0672 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5187 5187 6457 !# JJT(=sum(iba)) = 10331 MEAN GRV = 3.99982069 !# pwbs kg_gamma = 0 ! iba( 1) = 5144, nbase( 5144, 1) = 6457 ! iba( 2) = 5187, nbase( 5187, 2) = 5865 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2064, mp_kgpm = 2064, kgpm = 41273 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5144 <> !|| ik = 2 iba( 2) = 5187 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.001998632240 !PP TOTAL ENERGY CORRECTION FROM PS = -0.1998632240D-02 alf = 2.166667 aamin = 13.000000 ! kg = 41273 newldg = 13737 Ewald sum = 0.224406036283D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 17 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.88300 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 15 m_ES_Vnonlocal_W 0.04000 8 3 4 11 betar_dot_Psi 0.03500 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03300 42 5 6 2 m_PP_vanderbilt_type 0.01700 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 16 evolve_WFs_in_subspace 0.01300 2 8 9 4 m_PP_local_part 0.01100 1 9 10 12 energy_eigen_values 0.01100 4 10 11 10 modified_gram_schmidt 0.00700 4 11 12 22 m_CD_softpart 0.00700 1 12 13 23 m_CD_hardpart 0.00100 1 13 14 25 m_CD_mix_pulay 0.00100 1 14 15 6 m_IS_structure_factor 0.00100 1 15 16 28 m_Force_term_Elocal_and_Epc 0.00100 1 16 17 30 m_CD_wd_chgq 0.00100 1 17 <> ---- iteration(total, unitcell, ionic, elelctronic) = 2021 45 1 1 ---- TOTAL ENERGY FOR 2021 -TH ITER= -48.308565218200 edel = 0.302966D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.062142441069 HA= 229.150757525210 XC= -21.837812044011 LO= -548.576717883398 NL= 17.487379516039 EW= 224.406036283074 PC= 0.000000000000 EN= -0.000351056182 PHYSICALLY CORRECT ENERGY = -48.308389690109 ### Warning(4202): Number of <> = 1315, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 2021) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06300 24.14 6 1 2 17 decide_correction_vector 0.05700 21.84 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 16.48 54 3 4 20 prepare_Hloc_phi 0.04000 15.33 6 4 5 15 m_ES_Vnonlocal_W 0.03400 13.03 8 5 6 8 m_XC_cal_potential 0.02400 9.20 2 6 7 11 betar_dot_Psi 0.02300 8.81 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.75 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.21 6 9 10 22 m_CD_softpart 0.00800 3.07 1 10 Total cputime of ( 2021 )-th iteration 0.26100 / 436.394 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2022 45 1 2 ---- TOTAL ENERGY FOR 2022 -TH ITER= -75.923238119726 edel = -0.276147D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.827950589643 HA= 319.202639468813 XC= -24.263434768726 LO= -648.874495838424 NL= 20.778066145893 EW= 224.406036283074 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 354, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2023 45 1 3 ---- TOTAL ENERGY FOR 2023 -TH ITER= -77.755134663802 edel = -0.183190D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.716737465091 HA= 316.125511728024 XC= -24.387654611648 LO= -645.263028728267 NL= 19.647263199923 EW= 224.406036283074 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 19, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2024 45 1 4 ---- TOTAL ENERGY FOR 2024 -TH ITER= -78.208106931301 edel = -0.452972D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.223947184187 HA= 313.356321166070 XC= -24.277337655011 LO= -641.827637499967 NL= 18.910563590345 EW= 224.406036283074 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2025 45 1 5 ---- TOTAL ENERGY FOR 2025 -TH ITER= -78.433812619805 edel = -0.225706D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.344782828650 HA= 310.193642858958 XC= -23.965589919344 LO= -637.077617830561 NL= 17.664933159418 EW= 224.406036283074 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2026 45 1 6 ---- TOTAL ENERGY FOR 2026 -TH ITER= -78.462280898749 edel = -0.284683D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.327712307318 HA= 309.552690006668 XC= -23.957751986166 LO= -636.398193855328 NL= 17.607226345685 EW= 224.406036283074 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2027 45 1 7 ---- TOTAL ENERGY FOR 2027 -TH ITER= -78.518254763191 edel = -0.559739D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.318368416465 HA= 307.453439407912 XC= -23.954063182493 LO= -634.246727099295 NL= 17.504691411147 EW= 224.406036283074 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2028 45 1 8 ---- TOTAL ENERGY FOR 2028 -TH ITER= -78.537042345075 edel = -0.187876D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.256781101271 HA= 306.622422834957 XC= -23.931589572253 LO= -633.338504146549 NL= 17.447811154424 EW= 224.406036283074 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 311, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2029 45 1 9 ---- TOTAL ENERGY FOR 2029 -TH ITER= -78.581019819871 edel = -0.439775D-01 : SOLVER = SUBMAT + RMM3 KI= 30.163383764089 HA= 303.626843303827 XC= -23.896803290228 LO= -630.295573243542 NL= 17.415093362908 EW= 224.406036283074 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1020, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 2029) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03500 21.74 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02900 18.01 36 2 3 11 betar_dot_Psi 0.02400 14.91 10 3 4 8 m_XC_cal_potential 0.02300 14.29 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.32 2 5 6 10 modified_gram_schmidt 0.01400 8.70 2 6 7 22 m_CD_softpart 0.00700 4.35 1 7 8 12 energy_eigen_values 0.00500 3.11 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 10 25 m_CD_mix_pulay 0.00100 0.62 1 10 Total cputime of ( 2029 )-th iteration 0.16100 / 438.391 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2030 45 1 10 ---- TOTAL ENERGY FOR 2030 -TH ITER= -78.591134222209 edel = -0.101144D-01 : SOLVER = SUBMAT + RMM3 KI= 30.118672590250 HA= 302.333763328230 XC= -23.880700406604 LO= -628.968154797016 NL= 17.399248779858 EW= 224.406036283074 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 34, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2031 45 1 11 ---- TOTAL ENERGY FOR 2031 -TH ITER= -78.590705300613 edel = 0.428922D-03 : SOLVER = SUBMAT + RMM3 KI= 30.134866888281 HA= 302.854117110090 XC= -23.885632331812 LO= -629.508269842728 NL= 17.408176592482 EW= 224.406036283074 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1961, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2032 45 1 12 ---- TOTAL ENERGY FOR 2032 -TH ITER= -78.592485510181 edel = -0.178021D-02 : SOLVER = SUBMAT + RMM3 KI= 30.136118438815 HA= 302.346749248001 XC= -23.884694709276 LO= -629.006852736103 NL= 17.410157965308 EW= 224.406036283074 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3305, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2033 45 1 13 ---- TOTAL ENERGY FOR 2033 -TH ITER= -78.600953706073 edel = -0.846820D-02 : SOLVER = SUBMAT + RMM3 KI= 30.110074490752 HA= 301.219512155716 XC= -23.874613863751 LO= -627.867190615407 NL= 17.405227843544 EW= 224.406036283074 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4438, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2034 45 1 14 ---- TOTAL ENERGY FOR 2034 -TH ITER= -78.604002019790 edel = -0.304831D-02 : SOLVER = SUBMAT + RMM3 KI= 30.086114222166 HA= 300.343126616322 XC= -23.864536783240 LO= -626.969241953153 NL= 17.394499595040 EW= 224.406036283074 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4074, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2035 45 1 15 ---- TOTAL ENERGY FOR 2035 -TH ITER= -78.604718604844 edel = -0.716585D-03 : SOLVER = SUBMAT + RMM3 KI= 30.035444327131 HA= 299.589282334830 XC= -23.845531174005 LO= -626.148348013068 NL= 17.358397637194 EW= 224.406036283074 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3225, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2036 45 1 16 ---- TOTAL ENERGY FOR 2036 -TH ITER= -78.604818748638 edel = -0.100144D-03 : SOLVER = SUBMAT + RMM3 KI= 30.037326518710 HA= 299.669703048334 XC= -23.846941189373 LO= -626.237132956487 NL= 17.366189547104 EW= 224.406036283074 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 640, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2037 45 1 17 ---- TOTAL ENERGY FOR 2037 -TH ITER= -78.605072846407 edel = -0.254098D-03 : SOLVER = SUBMAT + RMM3 KI= 30.042631798726 HA= 299.871252561799 XC= -23.849110823532 LO= -626.443268521523 NL= 17.367385855048 EW= 224.406036283074 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2038 45 1 18 ---- TOTAL ENERGY FOR 2038 -TH ITER= -78.605044202212 edel = 0.286442D-04 : SOLVER = SUBMAT + RMM3 KI= 30.046152131350 HA= 299.964301737273 XC= -23.850485658250 LO= -626.542450909140 NL= 17.371402213481 EW= 224.406036283074 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2039 45 1 19 ---- TOTAL ENERGY FOR 2039 -TH ITER= -78.605164906630 edel = -0.120704D-03 : SOLVER = SUBMAT + RMM3 KI= 30.041569845226 HA= 299.799019635658 XC= -23.848509168819 LO= -626.373312687389 NL= 17.370031185620 EW= 224.406036283074 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2040 45 1 20 ---- TOTAL ENERGY FOR 2040 -TH ITER= -78.605174182027 edel = -0.927540D-05 : SOLVER = SUBMAT + RMM3 KI= 30.041193804699 HA= 299.765941310610 XC= -23.848339829948 LO= -626.339841531843 NL= 17.369835781382 EW= 224.406036283074 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2041 45 1 21 ---- TOTAL ENERGY FOR 2041 -TH ITER= -78.605177917781 edel = -0.373575D-05 : SOLVER = SUBMAT + RMM3 KI= 30.039531392117 HA= 299.707625641967 XC= -23.847663066735 LO= -626.279634018916 NL= 17.368925850711 EW= 224.406036283074 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2042 45 1 22 ---- TOTAL ENERGY FOR 2042 -TH ITER= -78.605177444621 edel = 0.473160D-06 : SOLVER = SUBMAT + RMM3 KI= 30.039271021178 HA= 299.695387902618 XC= -23.847566357751 LO= -626.267254437857 NL= 17.368948144117 EW= 224.406036283074 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2043 45 1 23 ---- TOTAL ENERGY FOR 2043 -TH ITER= -78.605178825825 edel = -0.138120D-05 : SOLVER = SUBMAT + RMM3 KI= 30.039398330094 HA= 299.703621094120 XC= -23.847616141255 LO= -626.275577470097 NL= 17.368959078240 EW= 224.406036283074 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2044 45 1 24 ---- TOTAL ENERGY FOR 2044 -TH ITER= -78.605179502316 edel = -0.676491D-06 : SOLVER = SUBMAT + RMM3 KI= 30.039628301959 HA= 299.710394828977 XC= -23.847708882110 LO= -626.282628595831 NL= 17.369098561616 EW= 224.406036283074 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2045 45 1 25 ---- TOTAL ENERGY FOR 2045 -TH ITER= -78.605179891477 edel = -0.389161D-06 : SOLVER = SUBMAT + RMM3 KI= 30.039839152403 HA= 299.722812957262 XC= -23.847788395847 LO= -626.295252934351 NL= 17.369173045982 EW= 224.406036283074 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2046 45 1 26 ---- TOTAL ENERGY FOR 2046 -TH ITER= -78.605179895090 edel = -0.361321D-08 : SOLVER = SUBMAT + RMM3 KI= 30.039903651959 HA= 299.727977989003 XC= -23.847814023861 LO= -626.300487923545 NL= 17.369204128279 EW= 224.406036283074 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2047 45 1 27 ---- TOTAL ENERGY FOR 2047 -TH ITER= -78.605179956628 edel = -0.615378D-07 : SOLVER = SUBMAT + RMM3 KI= 30.039819431249 HA= 299.724547527398 XC= -23.847779243550 LO= -626.296966450605 NL= 17.369162495807 EW= 224.406036283074 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2048 45 1 28 ---- TOTAL ENERGY FOR 2048 -TH ITER= -78.605179988687 edel = -0.320592D-07 : SOLVER = SUBMAT + RMM3 KI= 30.039774555727 HA= 299.724088373144 XC= -23.847762614045 LO= -626.296459203029 NL= 17.369142616441 EW= 224.406036283074 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2049 45 1 29 ---- TOTAL ENERGY FOR 2049 -TH ITER= -78.605179996946 edel = -0.825838D-08 : SOLVER = SUBMAT + RMM3 KI= 30.039752562192 HA= 299.723147739902 XC= -23.847753889751 LO= -626.295500797679 NL= 17.369138105317 EW= 224.406036283074 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2050 45 1 30 ---- TOTAL ENERGY FOR 2050 -TH ITER= -78.605180001347 edel = -0.440168D-08 : SOLVER = SUBMAT + RMM3 KI= 30.039755117613 HA= 299.723196433226 XC= -23.847754613827 LO= -626.295560461378 NL= 17.369147239945 EW= 224.406036283074 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2051 45 1 31 ---- TOTAL ENERGY FOR 2051 -TH ITER= -78.605180000167 edel = 0.118031D-08 : SOLVER = SUBMAT + RMM3 KI= 30.039743343697 HA= 299.722615636651 XC= -23.847750170342 LO= -626.294966340670 NL= 17.369141247424 EW= 224.406036283074 PC= 0.000000000000 EN= 0.000000000000 edeltb = 0.1180D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 2051 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 2 8.412917 5.412023 10.599334 0.000116 0.000000 0.000996 0.001003 !forc 2 12 5.666127 1.804008 35.868408 -0.000116 0.000000 -0.000996 0.001003 !forc 3 11 9.782418 1.804008 34.450558 -0.000200 0.000000 -0.000941 0.000962 !forc 4 1 4.296626 5.412023 12.017185 0.000200 0.000000 0.000941 0.000962 !forc 5 4 10.468053 1.804008 9.100440 0.000058 0.000000 0.000818 0.000820 !forc 6 14 3.610991 5.412023 37.367303 -0.000058 0.000000 -0.000818 0.000820 !forc 7 5 0.062203 1.804008 6.840852 -0.000019 0.000000 0.000711 0.000712 !forc 8 15 -0.216134 5.412023 39.673564 0.000019 0.000000 -0.000711 0.000712 !forc 9 3 3.808891 1.804008 9.287368 -0.000070 0.000000 0.000682 0.000686 !forc 10 13 10.270153 5.412023 37.180375 0.000070 0.000000 -0.000682 0.000686 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 41273 newldg = 13737 Ewald sum = 0.224189017235D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 2051) >> no id subroutine name time(sec) r(%) count no(2) 1 8 m_XC_cal_potential 0.03600 17.06 3 1 2 15 m_ES_Vnonlocal_W 0.03400 16.11 8 2 3 13 m_ES_WF_in_Rspace(1) 0.03100 14.69 42 3 4 11 betar_dot_Psi 0.02800 13.27 12 4 5 10 modified_gram_schmidt 0.01600 7.58 4 5 6 26 m_Force_term_drv_of_flmt 0.01600 7.58 1 6 7 16 evolve_WFs_in_subspace 0.01500 7.11 2 7 8 12 energy_eigen_values 0.00900 4.27 4 8 9 22 m_CD_softpart 0.00700 3.32 1 9 10 9 m_ESlhxc_potential 0.00100 0.47 2 10 Total cputime of ( 2051 )-th iteration 0.21100 / 442.008 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2052 45 2 1 ---- TOTAL ENERGY FOR 2052 -TH ITER= -78.605207976465 edel = -0.279763D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.036454876005 HA= 299.507712742860 XC= -23.846379011462 LO= -625.860070182123 NL= 17.368056362970 EW= 224.189017235285 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 2052) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06200 23.40 6 1 2 17 decide_correction_vector 0.05800 21.89 6 2 3 13 m_ES_WF_in_Rspace(1) 0.03800 14.34 54 3 4 20 prepare_Hloc_phi 0.03800 14.34 6 4 5 15 m_ES_Vnonlocal_W 0.03500 13.21 8 5 6 11 betar_dot_Psi 0.02700 10.19 10 6 7 8 m_XC_cal_potential 0.02300 8.68 2 7 8 16 evolve_WFs_in_subspace 0.01700 6.42 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.53 6 9 10 22 m_CD_softpart 0.00700 2.64 1 10 Total cputime of ( 2052 )-th iteration 0.26500 / 442.273 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2053 45 2 2 ---- TOTAL ENERGY FOR 2053 -TH ITER= -78.605208054871 edel = -0.784058D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.036336879551 HA= 299.497962262831 XC= -23.846339875145 LO= -625.850359375506 NL= 17.368174818113 EW= 224.189017235285 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2054 45 2 3 ---- TOTAL ENERGY FOR 2054 -TH ITER= -78.605208164370 edel = -0.109500D-06 : SOLVER = SUBMAT + RMM3 KI= 30.036390853316 HA= 299.500300409757 XC= -23.846363980473 LO= -625.852768673354 NL= 17.368215991098 EW= 224.189017235285 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 8 Subroutines ( 2054) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 20.50 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02800 17.39 36 2 3 11 betar_dot_Psi 0.02500 15.53 10 3 4 8 m_XC_cal_potential 0.02400 14.91 2 4 5 16 evolve_WFs_in_subspace 0.01600 9.94 2 5 6 10 modified_gram_schmidt 0.01300 8.07 2 6 7 22 m_CD_softpart 0.00700 4.35 1 7 8 12 energy_eigen_values 0.00500 3.11 2 8 Total cputime of ( 2054 )-th iteration 0.16100 / 442.695 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2055 45 2 4 ---- TOTAL ENERGY FOR 2055 -TH ITER= -78.605208242938 edel = -0.785678D-07 : SOLVER = SUBMAT + RMM3 KI= 30.036432824059 HA= 299.503061309277 XC= -23.846378853912 LO= -625.855576640126 NL= 17.368235882480 EW= 224.189017235285 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2056 45 2 5 ---- TOTAL ENERGY FOR 2056 -TH ITER= -78.605208298831 edel = -0.558934D-07 : SOLVER = SUBMAT + RMM3 KI= 30.036509518659 HA= 299.508657002983 XC= -23.846408018937 LO= -625.861270039033 NL= 17.368286002212 EW= 224.189017235285 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2057 45 2 6 ---- TOTAL ENERGY FOR 2057 -TH ITER= -78.605208301387 edel = -0.255508D-08 : SOLVER = SUBMAT + RMM3 KI= 30.036505084748 HA= 299.508547908805 XC= -23.846405099578 LO= -625.861159574682 NL= 17.368286144036 EW= 224.189017235285 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2058 45 2 7 ---- TOTAL ENERGY FOR 2058 -TH ITER= -78.605208301714 edel = -0.327844D-09 : SOLVER = SUBMAT + RMM3 KI= 30.036505853713 HA= 299.508590705381 XC= -23.846404880537 LO= -625.861208887493 NL= 17.368291671937 EW= 224.189017235285 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.3278D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.942730757017D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 2058 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 2 8.413322 5.412023 10.602820 0.000145 0.000000 0.000931 0.000943 !forc 2 12 5.665722 1.804008 35.864923 -0.000145 0.000000 -0.000931 0.000943 !forc 3 11 9.781717 1.804008 34.447266 -0.000133 0.000000 -0.000888 0.000898 !forc 4 1 4.297326 5.412023 12.020477 0.000133 0.000000 0.000888 0.000898 !forc 5 4 10.468254 1.804008 9.103302 0.000021 0.000000 0.000791 0.000792 !forc 6 14 3.610789 5.412023 37.364441 -0.000021 0.000000 -0.000791 0.000792 !forc 7 13 10.270399 5.412023 37.177988 -0.000017 0.000000 -0.000720 0.000720 !forc 8 3 3.808645 1.804008 9.289755 0.000017 0.000000 0.000720 0.000720 !forc 9 5 0.062139 1.804008 6.843342 -0.000037 0.000000 0.000602 0.000603 !forc 10 15 -0.216069 5.412023 39.671074 0.000037 0.000000 -0.000602 0.000603 STRESS TENSOR KI 0.0041671772 0.0000000000 0.0000108740 0.0000000000 0.0041730814 0.0000000000 0.0000108740 0.0000000000 0.0042345828 STRESS TENSOR G1 -0.0004134196 -0.0000000000 -0.0000044415 -0.0000000000 -0.0004117205 0.0000000000 -0.0000044415 0.0000000000 -0.0004234032 STRESS TENSOR G2 0.0002929448 0.0000000000 0.0000029437 0.0000000000 0.0002928311 -0.0000000000 0.0000029437 -0.0000000000 0.0002989800 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014087935 -0.0000000000 0.0000000000 -0.0000000000 -0.0014087935 0.0000000000 0.0000000000 0.0000000000 -0.0014087935 STRESS TENSOR XC -0.0015292683 -0.0000000000 -0.0000014977 -0.0000000000 -0.0015276830 0.0000000000 -0.0000014977 0.0000000000 -0.0015332167 STRESS TENSOR LO -0.1266686224 -0.0000000000 0.0015002161 -0.0000000000 -0.1285439828 0.0000000000 0.0015002161 0.0000000000 0.1223296518 STRESS TENSOR HA 0.0612130720 0.0000000000 -0.0005679312 0.0000000000 0.0619973622 -0.0000000000 -0.0005679312 -0.0000000000 -0.0605153355 STRESS TENSOR NL 0.0050996438 0.0000000000 -0.0000509527 0.0000000000 0.0051021630 0.0000000000 -0.0000509527 0.0000000000 0.0050687252 STRESS TENSOR EW 0.0577200147 0.0000000000 -0.0008889029 0.0000000000 0.0587938400 -0.0000000000 -0.0008889029 -0.0000000000 -0.0695852714 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000020169 -0.0000000000 0.0000018056 -0.0000000000 -0.0000052192 -0.0000000000 0.0000018056 -0.0000000000 -0.0000008637 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000020169 -0.0000000000 0.0000018056 -0.0000000000 -0.0000052192 -0.0000000000 0.0000018056 -0.0000000000 -0.0000008637 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.29732650 5.41202304 12.02047683 0.3047257 0.7500000 0.2587305 !ion 2 8.41332183 5.41202304 10.60281977 0.5935865 0.7500000 0.2285426 !ion 3 3.80864486 1.80400768 9.28975487 0.2697559 0.2500000 0.1999884 !ion 4 10.46825447 1.80400768 9.10330217 0.7376177 0.2500000 0.1964494 !ion 5 0.06213866 1.80400768 6.84334187 0.0059570 0.2500000 0.1471290 !ion 6 6.98310150 1.80400768 6.16013350 0.4920660 0.2500000 0.1329287 !ion 7 0.00426234 5.41202304 4.20108786 0.0012763 0.7500000 0.0903193 !ion 8 7.12952697 5.41202304 3.59210427 0.5017568 0.7500000 0.0777291 !ion 9 3.36925072 5.41202304 1.28129063 0.2370220 0.7500000 0.0277839 !ion 10 10.87260356 5.41202304 1.26001781 0.7642037 0.7500000 0.0278556 !ion 11 9.78171738 1.80400768 34.44726600 0.6952743 0.2500000 0.7412695 !ion 12 5.66572204 1.80400768 35.86492306 0.4064135 0.2500000 0.7714574 !ion 13 10.27039902 5.41202304 37.17798797 0.7302441 0.7500000 0.8000116 !ion 14 3.61078940 5.41202304 37.36444067 0.2623823 0.7500000 0.8035506 !ion 15 -0.21606875 5.41202304 39.67107428 -0.0059570 0.7500000 0.8528710 !ion 16 7.09594237 5.41202304 40.30760933 0.5079340 0.7500000 0.8670713 !ion 17 -0.15819243 1.80400768 42.31332829 -0.0012763 0.2500000 0.9096807 !ion 18 6.94951690 1.80400768 42.87563856 0.4982432 0.2500000 0.9222709 !ion 19 10.70979315 1.80400768 45.18645220 0.7629780 0.2500000 0.9722161 !ion 20 3.20644031 1.80400768 45.20772503 0.2357963 0.2500000 0.9721444 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05235251 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.002668 0.013412 0.020509 0.067763 0.079188 0.095451 ik = 2 0.026548 0.039341 0.045949 0.095069 0.096290 0.126268 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 10 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.03400 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02600 36 3 4 11 betar_dot_Psi 0.02500 10 4 5 26 m_Force_term_drv_of_flmt 0.01700 1 5 6 16 evolve_WFs_in_subspace 0.01600 2 6 7 10 modified_gram_schmidt 0.01300 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00500 2 9 10 28 m_Force_term_Elocal_and_Epc 0.00100 1 10 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.304726 0.750000 0.258731 4.2973 5.4120 12.0205 1 1 1 !** 2 0.593587 0.750000 0.228543 8.4133 5.4120 10.6028 1 1 1 !** 3 0.269756 0.250000 0.199988 3.8086 1.8040 9.2898 1 1 1 !** 4 0.737618 0.250000 0.196449 10.4683 1.8040 9.1033 1 1 1 !** 5 0.005957 0.250000 0.147129 0.0621 1.8040 6.8433 1 1 1 !** 6 0.492066 0.250000 0.132929 6.9831 1.8040 6.1601 1 1 1 !** 7 0.001276 0.750000 0.090319 0.0043 5.4120 4.2011 1 1 1 !** 8 0.501757 0.750000 0.077729 7.1295 5.4120 3.5921 1 1 1 !** 9 0.237022 0.750000 0.027784 3.3693 5.4120 1.2813 1 1 1 !** 10 0.764204 0.750000 0.027856 10.8726 5.4120 1.2600 1 1 1 !** 11 0.695274 0.250000 0.741269 9.7817 1.8040 34.4473 1 1 1 !** 12 0.406413 0.250000 0.771457 5.6657 1.8040 35.8649 1 1 1 !** 13 0.730244 0.750000 0.800012 10.2704 5.4120 37.1780 1 1 1 !** 14 0.262382 0.750000 0.803551 3.6108 5.4120 37.3644 1 1 1 !** 15 -0.005957 0.750000 0.852871 -0.2161 5.4120 39.6711 1 1 1 !** 16 0.507934 0.750000 0.867071 7.0959 5.4120 40.3076 1 1 1 !** 17 -0.001276 0.250000 0.909681 -0.1582 1.8040 42.3133 1 1 1 !** 18 0.498243 0.250000 0.922271 6.9495 1.8040 42.8756 1 1 1 !** 19 0.762978 0.250000 0.972216 10.7098 1.8040 45.1865 1 1 1 !** 20 0.235796 0.250000 0.972144 3.2064 1.8040 45.2077 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2329739602 0.0000000000 -0.0466733095 b_vector -0.0000000000 7.2160307203 -0.0000000000 c_vector -0.1539300895 0.0000000000 46.5144161469 -- stress tensor obtained from iteration_unit_cell 45 -- 0.0000020169 -0.0000000000 0.0000018056 -0.0000000000 -0.0000052192 -0.0000000000 0.0000018056 -0.0000000000 -0.0000008637 -- current cps and pos -- 4.2973264954 5.4120230402 12.0204768343 0.3047256969 0.7500000000 0.2587305267 8.4133218341 5.4120230402 10.6028197750 0.5935865151 0.7500000000 0.2285425746 3.8086448555 1.8040076801 9.2897548703 0.2697559276 0.2500000000 0.1999884346 10.4682544665 1.8040076801 9.1033021668 0.7376177298 0.2500000000 0.1964494018 0.0621386636 1.8040076801 6.8433418675 0.0059570294 0.2500000000 0.1471290079 6.9831015023 1.8040076801 6.1601335050 0.4920660464 0.2500000000 0.1329286782 0.0042623357 5.4120230402 4.2010878555 0.0012762749 0.7500000000 0.0903192552 7.1295269714 5.4120230402 3.5921042729 0.5017568244 0.7500000000 0.0777290832 3.3692507209 5.4120230402 1.2812906343 0.2370219684 0.7500000000 0.0277839290 10.8726035604 5.4120230402 1.2600178074 0.7642037006 0.7500000000 0.0278555732 9.7817173753 1.8040076801 34.4472660031 0.6952743031 0.2500000000 0.7412694733 5.6657220365 1.8040076801 35.8649230625 0.4064134849 0.2500000000 0.7714574254 10.2703990152 5.4120230402 37.1779879672 0.7302440724 0.7500000000 0.8000115654 3.6107894042 5.4120230402 37.3644406706 0.2623822702 0.7500000000 0.8035505982 -0.2160687531 5.4120230402 39.6710742794 -0.0059570294 0.7500000000 0.8528709921 7.0959423684 5.4120230402 40.3076093325 0.5079339536 0.7500000000 0.8670713218 -0.1581924252 1.8040076801 42.3133282914 -0.0012762749 0.2500000000 0.9096807448 6.9495168993 1.8040076801 42.8756385646 0.4982431756 0.2500000000 0.9222709168 10.7097931498 1.8040076801 45.1864522031 0.7629780316 0.2500000000 0.9722160710 3.2064403103 1.8040076801 45.2077250301 0.2357962994 0.2500000000 0.9721444268 -- max. stress : 0.0000052192 -- -- force acting on the unit cell -- a_vector 0.0000286222 -0.0000000000 0.0000257390 b_vector -0.0000000000 -0.0000376617 0.0000000000 c_vector 0.0000836746 -0.0000000000 -0.0000404544 !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0009500245 -0.0000000000 0.0011091972 b_vector -0.0000000000 -0.0013254132 0.0000000000 c_vector 0.0035944410 0.0000000000 -0.0066914450 max: 0.0066914450 -- new lattice -- a_vector 14.2339239847 0.0000000000 -0.0455641123 b_vector -0.0000000000 7.2147053071 -0.0000000000 c_vector -0.1503356485 0.0000000000 46.5077247019 -- new cps and pos -- 4.2985459839 5.4110289803 12.0190835541 0.3047256969 0.7500000000 0.2587305267 8.4147072387 5.4110289803 10.6019488994 0.5935865151 0.7500000000 0.2285425746 3.8096199769 1.8036763268 9.2887158712 0.2697559276 0.2500000000 0.1999884346 10.4696613472 1.8036763268 9.1028058000 0.7376177298 0.2500000000 0.1964494018 0.0626731694 1.8036763268 6.8423639694 0.0059570294 0.2500000000 0.1471290079 6.9840467814 1.8036763268 6.1597898183 0.4920660464 0.2500000000 0.1329286782 0.0045881954 5.4110289803 4.2004849048 0.0012762749 0.7500000000 0.0903192552 7.1302830453 5.4110289803 3.5921407002 0.5017568244 0.7500000000 0.0777290832 3.3695757652 5.4110289803 1.2813676238 0.2370219684 0.7500000000 0.0277839290 10.8734296978 5.4110289803 1.2606790659 0.7642037006 0.7500000000 0.0278555732 9.7850423523 1.8036763268 34.4430770355 0.6952743031 0.2500000000 0.7412694733 5.6688810975 1.8036763268 35.8602116902 0.4064134849 0.2500000000 0.7714574254 10.2739683593 5.4110289803 37.1734447184 0.7302440724 0.7500000000 0.8000115654 3.6139269890 5.4110289803 37.3593547896 0.2623822702 0.7500000000 0.8035505982 -0.2130088180 5.4110289803 39.6653607325 -0.0059570294 0.7500000000 0.8528709921 7.0995415548 5.4110289803 40.3023707713 0.5079339536 0.7500000000 0.8670713218 -0.1549238440 1.8036763268 42.3072397971 -0.0012762749 0.2500000000 0.9096807448 6.9533052909 1.8036763268 42.8700198894 0.4982431756 0.2500000000 0.9222709168 10.7140125709 1.8036763268 45.1807929658 0.7629780316 0.2500000000 0.9722160710 3.2101586383 1.8036763268 45.2014815236 0.2357962994 0.2500000000 0.9721444268 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4414 -0.0000 0.0004 14.2339 -0.0000 -0.1503 0.0000 0.8709 0.0000 0.0000 7.2147 0.0000 0.0014 -0.0000 0.1351 -0.0456 -0.0000 46.5077 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.23400 a2= 7.21471 a3= 46.50797 a.u. a = 90.00000 b = 90.36862 g = 90.00000 deg. axis angle 18.80774 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4414 -0.0000 0.0004 14.2339 -0.0000 -0.1503 0.0000 0.8709 0.0000 0.0000 7.2147 0.0000 0.0014 -0.0000 0.1351 -0.0456 -0.0000 46.5077 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.298545984 5.411028980 12.019083554 0.000000000 2 8.414707239 5.411028980 10.601948899 0.000000000 3 3.809619977 1.803676327 9.288715871 0.000000000 4 10.469661347 1.803676327 9.102805800 0.000000000 5 0.062673169 1.803676327 6.842363969 0.000000000 6 6.984046781 1.803676327 6.159789818 0.000000000 7 0.004588195 5.411028980 4.200484905 0.000000000 8 7.130283045 5.411028980 3.592140700 0.000000000 9 3.369575765 5.411028980 1.281367624 0.000000000 10 10.873429698 5.411028980 1.260679066 0.000000000 11 9.785042352 1.803676327 34.443077035 0.000000000 12 5.668881097 1.803676327 35.860211690 0.000000000 13 10.273968359 5.411028980 37.173444718 0.000000000 14 3.613926989 5.411028980 37.359354790 0.000000000 15 -0.213008818 5.411028980 39.665360733 0.000000000 16 7.099541555 5.411028980 40.302370771 0.000000000 17 -0.154923844 1.803676327 42.307239797 0.000000000 18 6.953305291 1.803676327 42.870019889 0.000000000 19 10.714012571 1.803676327 45.180792966 0.000000000 20 3.210158638 1.803676327 45.201481524 0.000000000 === Symmetrized internal coordinates === 1 0.304725697 0.750000000 0.258730527 2 0.593586515 0.750000000 0.228542575 3 0.269755928 0.250000000 0.199988435 4 0.737617730 0.250000000 0.196449402 5 0.005957029 0.250000000 0.147129008 6 0.492066046 0.250000000 0.132928678 7 0.001276275 0.750000000 0.090319255 8 0.501756824 0.750000000 0.077729083 9 0.237021968 0.750000000 0.027783929 10 0.764203701 0.750000000 0.027855573 11 0.695274303 0.250000000 0.741269473 12 0.406413485 0.250000000 0.771457425 13 0.730244072 0.750000000 0.800011565 14 0.262382270 0.750000000 0.803550598 15 -0.005957029 0.750000000 0.852870992 16 0.507933954 0.750000000 0.867071322 17 -0.001276275 0.250000000 0.909680745 18 0.498243176 0.250000000 0.922270917 19 0.762978032 0.250000000 0.972216071 20 0.235796299 0.250000000 0.972144427 === Lattice parameters === a ,b ,c = 14.23399691 7.21470531 46.50796768 Bohr alpha,beta,gamma = 90.00000000 90.36861574 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 3.6074 0.0000 1.0000 0.0000 0.5000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 0.0000 -0.0000 1.0000 -0.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 3.6074 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 60 KNXP,KNYP,KNZP = 19 10 60 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 60 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5185 41265 41265 !pwBS kgp_reduced = 41265 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 41265 !kgp = 41265 !kgp_reduced = 41265 !|| ista_kngp, iend_kngp = 1, 2064, mp_kngp = 2064, kngp = 41265 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 632 n_rGpv = 19 10 60 mmdim = 38 20 120 !pwBS: g_list size = 38 20 120 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 87252736 53398208 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 53398400 85176128 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1101 -0.3266 0.0672 -0.2500 -0.3750 0.5000 0.5000 2 -0.1101 -0.1089 0.0672 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5186 5186 6457 !# JJT(=sum(iba)) = 10329 MEAN GRV = 3.99958119 !# pwbs kg_gamma = 0 ! iba( 1) = 5143, nbase( 5143, 1) = 6457 ! iba( 2) = 5186, nbase( 5186, 2) = 5865 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2064, mp_kgpm = 2064, kgpm = 41265 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5143 <> !|| ik = 2 iba( 2) = 5186 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.001999152573 !PP TOTAL ENERGY CORRECTION FROM PS = -0.1999152573D-02 alf = 2.166667 aamin = 13.000000 ! kg = 41265 newldg = 13727 Ewald sum = 0.224175051819D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 14 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.88300 1 1 2 8 m_XC_cal_potential 0.08900 4 2 3 15 m_ES_Vnonlocal_W 0.03400 8 3 4 13 m_ES_WF_in_Rspace(1) 0.03000 42 4 5 11 betar_dot_Psi 0.02900 12 5 6 2 m_PP_vanderbilt_type 0.01700 2 6 7 26 m_Force_term_drv_of_flmt 0.01700 1 7 8 16 evolve_WFs_in_subspace 0.01600 2 8 9 10 modified_gram_schmidt 0.01600 4 9 10 4 m_PP_local_part 0.01000 1 10 11 12 energy_eigen_values 0.01000 4 11 12 22 m_CD_softpart 0.00700 1 12 13 6 m_IS_structure_factor 0.00100 1 13 14 28 m_Force_term_Elocal_and_Epc 0.00100 1 14 <> ---- iteration(total, unitcell, ionic, elelctronic) = 2059 46 1 1 ---- TOTAL ENERGY FOR 2059 -TH ITER= -47.148822412713 edel = 0.314564D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.278386768973 HA= 222.726593413472 XC= -21.769324026074 LO= -540.656477155546 NL= 17.096955130796 EW= 224.175051818737 PC= 0.000000000000 EN= -0.000008363071 PHYSICALLY CORRECT ENERGY = -47.148818231178 ### Warning(4202): Number of <> = 1113, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 2059) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06200 23.85 6 1 2 17 decide_correction_vector 0.05700 21.92 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04100 15.77 54 3 4 20 prepare_Hloc_phi 0.03800 14.62 6 4 5 15 m_ES_Vnonlocal_W 0.03500 13.46 8 5 6 11 betar_dot_Psi 0.02600 10.00 10 6 7 8 m_XC_cal_potential 0.02400 9.23 2 7 8 16 evolve_WFs_in_subspace 0.01600 6.15 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.23 6 9 10 22 m_CD_softpart 0.00800 3.08 1 10 Total cputime of ( 2059 )-th iteration 0.26000 / 444.692 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2060 46 1 2 ---- TOTAL ENERGY FOR 2060 -TH ITER= -76.245052172407 edel = -0.290962D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.715482263689 HA= 315.391026201545 XC= -24.264254169898 LO= -645.016611741924 NL= 20.754812259914 EW= 224.175051818737 PC= 0.000000000000 EN= -0.000558804470 PHYSICALLY CORRECT ENERGY = -76.244772770172 ### Warning(4202): Number of <> = 174, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2061 46 1 3 ---- TOTAL ENERGY FOR 2061 -TH ITER= -77.778666262808 edel = -0.153361D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.707278579682 HA= 315.953669995778 XC= -24.401987136030 LO= -644.926554159701 NL= 19.713874638726 EW= 224.175051818737 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2062 46 1 4 ---- TOTAL ENERGY FOR 2062 -TH ITER= -78.156896822013 edel = -0.378231D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.244264874068 HA= 314.485351130977 XC= -24.287158267827 LO= -642.713655188766 NL= 18.939248810796 EW= 224.175051818737 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2063 46 1 5 ---- TOTAL ENERGY FOR 2063 -TH ITER= -78.425302678729 edel = -0.268406D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.326711895657 HA= 310.163869470527 XC= -23.959332711905 LO= -636.778182115777 NL= 17.646578964031 EW= 224.175051818737 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2064 46 1 6 ---- TOTAL ENERGY FOR 2064 -TH ITER= -78.457820773218 edel = -0.325181D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.389253876926 HA= 309.583477582294 XC= -23.979485228532 LO= -636.289731266353 NL= 17.663612443708 EW= 224.175051818737 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2065 46 1 7 ---- TOTAL ENERGY FOR 2065 -TH ITER= -78.517567166611 edel = -0.597464D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.305540778907 HA= 307.312930300904 XC= -23.949846082715 LO= -633.865533527179 NL= 17.504289544735 EW= 224.175051818737 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2066 46 1 8 ---- TOTAL ENERGY FOR 2066 -TH ITER= -78.565201462664 edel = -0.476343D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.158623333925 HA= 304.606379823073 XC= -23.896949676345 LO= -631.002050907562 NL= 17.393744145508 EW= 224.175051818737 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 443, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2067 46 1 9 ---- TOTAL ENERGY FOR 2067 -TH ITER= -78.592041432289 edel = -0.268400D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.139116462375 HA= 302.308737994577 XC= -23.888698352570 LO= -628.733248863527 NL= 17.406999508118 EW= 224.175051818737 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2728, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2068 46 1 10 ---- TOTAL ENERGY FOR 2068 -TH ITER= -78.600307326909 edel = -0.826589D-02 : SOLVER = SUBMAT + PKOSUGI KI= 30.108513561090 HA= 300.966655463081 XC= -23.876144812114 LO= -627.375952915582 NL= 17.401569557879 EW= 224.175051818737 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2785, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2069 46 1 11 ---- TOTAL ENERGY FOR 2069 -TH ITER= -78.601211058526 edel = -0.903732D-03 : SOLVER = SUBMAT + RMM3 KI= 30.107177549898 HA= 300.906544527097 XC= -23.874772601416 LO= -627.319217215607 NL= 17.404004862764 EW= 224.175051818737 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4600, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 2069) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03600 21.56 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02800 16.77 36 2 3 8 m_XC_cal_potential 0.02400 14.37 2 3 4 11 betar_dot_Psi 0.02200 13.17 10 4 5 16 evolve_WFs_in_subspace 0.02100 12.57 2 5 6 10 modified_gram_schmidt 0.01300 7.78 2 6 7 22 m_CD_softpart 0.00700 4.19 1 7 8 12 energy_eigen_values 0.00600 3.59 2 8 9 25 m_CD_mix_pulay 0.00100 0.60 1 9 Total cputime of ( 2069 )-th iteration 0.16700 / 447.203 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2070 46 1 12 ---- TOTAL ENERGY FOR 2070 -TH ITER= -78.603022268640 edel = -0.181121D-02 : SOLVER = SUBMAT + RMM3 KI= 30.094711185680 HA= 300.543848221090 XC= -23.868471713705 LO= -626.948251793271 NL= 17.400090012828 EW= 224.175051818737 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4882, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 2070) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03500 21.88 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02600 16.25 36 2 3 8 m_XC_cal_potential 0.02400 15.00 2 3 4 11 betar_dot_Psi 0.02100 13.13 10 4 5 10 modified_gram_schmidt 0.01500 9.38 2 5 6 16 evolve_WFs_in_subspace 0.01500 9.38 2 6 7 22 m_CD_softpart 0.00700 4.38 1 7 8 12 energy_eigen_values 0.00600 3.75 2 8 9 25 m_CD_mix_pulay 0.00100 0.62 1 9 Total cputime of ( 2070 )-th iteration 0.16000 / 447.363 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2071 46 1 13 ---- TOTAL ENERGY FOR 2071 -TH ITER= -78.604884439496 edel = -0.186217D-02 : SOLVER = SUBMAT + RMM3 KI= 30.046998848153 HA= 299.617423512676 XC= -23.850222056626 LO= -625.959295098408 NL= 17.365158535972 EW= 224.175051818737 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3596, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2072 46 1 14 ---- TOTAL ENERGY FOR 2072 -TH ITER= -78.604911645355 edel = -0.272059D-04 : SOLVER = SUBMAT + RMM3 KI= 30.056087248128 HA= 299.840609166539 XC= -23.853986502887 LO= -626.200981211074 NL= 17.378307835200 EW= 224.175051818737 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 283, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2073 46 1 15 ---- TOTAL ENERGY FOR 2073 -TH ITER= -78.605137444799 edel = -0.225799D-03 : SOLVER = SUBMAT + RMM3 KI= 30.042268758977 HA= 299.592746021412 XC= -23.848746258148 LO= -625.933348278543 NL= 17.366890492766 EW= 224.175051818737 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 2073) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03400 20.24 8 1 2 8 m_XC_cal_potential 0.03100 18.45 2 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 16.07 36 3 4 11 betar_dot_Psi 0.02300 13.69 10 4 5 16 evolve_WFs_in_subspace 0.01500 8.93 2 5 6 10 modified_gram_schmidt 0.01400 8.33 2 6 7 22 m_CD_softpart 0.00700 4.17 1 7 8 12 energy_eigen_values 0.00600 3.57 2 8 9 25 m_CD_mix_pulay 0.00100 0.60 1 9 Total cputime of ( 2073 )-th iteration 0.16800 / 447.851 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2074 46 1 16 ---- TOTAL ENERGY FOR 2074 -TH ITER= -78.605168342092 edel = -0.308973D-04 : SOLVER = SUBMAT + RMM3 KI= 30.037655963234 HA= 299.516472619853 XC= -23.847254592703 LO= -625.853108982777 NL= 17.366014831564 EW= 224.175051818737 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2075 46 1 17 ---- TOTAL ENERGY FOR 2075 -TH ITER= -78.605177218752 edel = -0.887666D-05 : SOLVER = SUBMAT + RMM3 KI= 30.039026689750 HA= 299.466178475685 XC= -23.847615440295 LO= -625.807217041997 NL= 17.369398279367 EW= 224.175051818737 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 2075) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 20.62 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02700 16.88 36 2 3 11 betar_dot_Psi 0.02400 15.00 10 3 4 8 m_XC_cal_potential 0.02200 13.75 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.38 2 5 6 10 modified_gram_schmidt 0.01400 8.75 2 6 7 22 m_CD_softpart 0.00700 4.38 1 7 8 12 energy_eigen_values 0.00500 3.12 2 8 9 25 m_CD_mix_pulay 0.00100 0.62 1 9 Total cputime of ( 2075 )-th iteration 0.16000 / 448.177 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2076 46 1 18 ---- TOTAL ENERGY FOR 2076 -TH ITER= -78.605188727265 edel = -0.115085D-04 : SOLVER = SUBMAT + RMM3 KI= 30.039517095775 HA= 299.469059170787 XC= -23.847700929070 LO= -625.810304154625 NL= 17.369188271129 EW= 224.175051818737 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2077 46 1 19 ---- TOTAL ENERGY FOR 2077 -TH ITER= -78.605192063527 edel = -0.333626D-05 : SOLVER = SUBMAT + RMM3 KI= 30.039994540710 HA= 299.492089699733 XC= -23.847855314534 LO= -625.833673321701 NL= 17.369200513528 EW= 224.175051818737 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2078 46 1 20 ---- TOTAL ENERGY FOR 2078 -TH ITER= -78.605192796073 edel = -0.732546D-06 : SOLVER = SUBMAT + RMM3 KI= 30.040432803575 HA= 299.506442805353 XC= -23.848011372011 LO= -625.848550225034 NL= 17.369441373308 EW= 224.175051818737 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2079 46 1 21 ---- TOTAL ENERGY FOR 2079 -TH ITER= -78.605193492483 edel = -0.696410D-06 : SOLVER = SUBMAT + RMM3 KI= 30.040067748371 HA= 299.498566007840 XC= -23.847868904821 LO= -625.840256739772 NL= 17.369246577160 EW= 224.175051818737 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2080 46 1 22 ---- TOTAL ENERGY FOR 2080 -TH ITER= -78.605193852824 edel = -0.360340D-06 : SOLVER = SUBMAT + RMM3 KI= 30.039848327269 HA= 299.498848227988 XC= -23.847788882368 LO= -625.840322028005 NL= 17.369168683555 EW= 224.175051818737 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 2080) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03700 22.29 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03400 20.48 36 2 3 11 betar_dot_Psi 0.02600 15.66 10 3 4 8 m_XC_cal_potential 0.02400 14.46 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.43 2 5 6 22 m_CD_softpart 0.00700 4.22 1 6 7 10 modified_gram_schmidt 0.00600 3.61 2 7 8 12 energy_eigen_values 0.00600 3.61 2 8 9 23 m_CD_hardpart 0.00100 0.60 1 9 10 25 m_CD_mix_pulay 0.00100 0.60 1 10 Total cputime of ( 2080 )-th iteration 0.16600 / 448.985 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2081 46 1 23 ---- TOTAL ENERGY FOR 2081 -TH ITER= -78.605193966462 edel = -0.113638D-06 : SOLVER = SUBMAT + RMM3 KI= 30.039776543601 HA= 299.497768076366 XC= -23.847757776330 LO= -625.839191438852 NL= 17.369158810015 EW= 224.175051818737 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 2081) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03400 21.12 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02700 16.77 36 2 3 11 betar_dot_Psi 0.02400 14.91 10 3 4 8 m_XC_cal_potential 0.02300 14.29 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.32 2 5 6 10 modified_gram_schmidt 0.01300 8.07 2 6 7 22 m_CD_softpart 0.00700 4.35 1 7 8 12 energy_eigen_values 0.00400 2.48 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 10 25 m_CD_mix_pulay 0.00100 0.62 1 10 Total cputime of ( 2081 )-th iteration 0.16100 / 449.146 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2082 46 1 24 ---- TOTAL ENERGY FOR 2082 -TH ITER= -78.605194017477 edel = -0.510153D-07 : SOLVER = SUBMAT + RMM3 KI= 30.039815041572 HA= 299.498236106876 XC= -23.847771352435 LO= -625.839702096292 NL= 17.369176464066 EW= 224.175051818737 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2083 46 1 25 ---- TOTAL ENERGY FOR 2083 -TH ITER= -78.605194055504 edel = -0.380267D-07 : SOLVER = SUBMAT + RMM3 KI= 30.039774477439 HA= 299.496969725662 XC= -23.847754972147 LO= -625.838390538163 NL= 17.369155432967 EW= 224.175051818737 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2084 46 1 26 ---- TOTAL ENERGY FOR 2084 -TH ITER= -78.605194070239 edel = -0.147349D-07 : SOLVER = SUBMAT + RMM3 KI= 30.039768729466 HA= 299.496658961497 XC= -23.847752929467 LO= -625.838071227162 NL= 17.369150576691 EW= 224.175051818737 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2085 46 1 27 ---- TOTAL ENERGY FOR 2085 -TH ITER= -78.605194082195 edel = -0.119557D-07 : SOLVER = SUBMAT + RMM3 KI= 30.039779338479 HA= 299.497224701580 XC= -23.847756323399 LO= -625.838646431298 NL= 17.369152813707 EW= 224.175051818737 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2086 46 1 28 ---- TOTAL ENERGY FOR 2086 -TH ITER= -78.605194081557 edel = 0.637741D-09 : SOLVER = SUBMAT + RMM3 KI= 30.039774793747 HA= 299.497113619227 XC= -23.847754864375 LO= -625.838532411125 NL= 17.369152962230 EW= 224.175051818737 PC= 0.000000000000 EN= 0.000000000000 edeltb = 0.6377D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.966472731570D-03 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 2086 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 2 8.414707 5.411029 10.601949 0.000103 0.000000 0.000961 0.000966 !forc 2 12 5.668881 1.803676 35.860212 -0.000103 0.000000 -0.000961 0.000966 !forc 3 11 9.785042 1.803676 34.443077 -0.000129 0.000000 -0.000939 0.000948 !forc 4 1 4.298546 5.411029 12.019084 0.000129 0.000000 0.000939 0.000948 !forc 5 4 10.469661 1.803676 9.102806 0.000041 0.000000 0.000783 0.000785 !forc 6 14 3.613927 5.411029 37.359355 -0.000041 0.000000 -0.000783 0.000785 !forc 7 13 10.273968 5.411029 37.173445 0.000028 0.000000 -0.000708 0.000709 !forc 8 3 3.809620 1.803676 9.288716 -0.000028 0.000000 0.000708 0.000709 !forc 9 5 0.062673 1.803676 6.842364 -0.000009 0.000000 0.000659 0.000659 !forc 10 15 -0.213009 5.411029 39.665361 0.000009 0.000000 -0.000659 0.000659 STRESS TENSOR KI 0.0041683910 0.0000000000 0.0000107452 0.0000000000 0.0041748437 -0.0000000000 0.0000107452 -0.0000000000 0.0042362494 STRESS TENSOR G1 -0.0004135088 -0.0000000000 -0.0000044413 -0.0000000000 -0.0004117998 0.0000000000 -0.0000044413 0.0000000000 -0.0004235013 STRESS TENSOR G2 0.0002930136 0.0000000000 0.0000029442 0.0000000000 0.0002928919 -0.0000000000 0.0000029442 -0.0000000000 0.0002990540 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014092577 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014092577 0.0000000000 -0.0000000000 0.0000000000 -0.0014092577 STRESS TENSOR XC -0.0015297529 -0.0000000000 -0.0000014971 -0.0000000000 -0.0015281655 0.0000000000 -0.0000014971 0.0000000000 -0.0015337050 STRESS TENSOR LO -0.1266955662 -0.0000000000 0.0014819602 -0.0000000000 -0.1285755234 0.0000000000 0.0014819602 0.0000000000 0.1223582254 STRESS TENSOR HA 0.0612261783 0.0000000000 -0.0005587017 0.0000000000 0.0620116255 -0.0000000000 -0.0005587017 -0.0000000000 -0.0605289353 STRESS TENSOR NL 0.0051010918 0.0000000000 -0.0000510937 0.0000000000 0.0051040555 -0.0000000000 -0.0000510937 -0.0000000000 0.0050703704 STRESS TENSOR EW 0.0577316289 0.0000000000 -0.0008798542 0.0000000000 0.0588088004 -0.0000000000 -0.0008798542 -0.0000000000 -0.0696025525 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000019708 -0.0000000000 0.0000015586 -0.0000000000 -0.0000043638 0.0000000000 0.0000015586 0.0000000000 -0.0000003476 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000019708 -0.0000000000 0.0000015586 -0.0000000000 -0.0000043638 0.0000000000 0.0000015586 0.0000000000 -0.0000003476 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.29854598 5.41102898 12.01908355 0.3047257 0.7500000 0.2587305 !ion 2 8.41470724 5.41102898 10.60194890 0.5935865 0.7500000 0.2285426 !ion 3 3.80961998 1.80367633 9.28871587 0.2697559 0.2500000 0.1999884 !ion 4 10.46966135 1.80367633 9.10280580 0.7376177 0.2500000 0.1964494 !ion 5 0.06267317 1.80367633 6.84236397 0.0059570 0.2500000 0.1471290 !ion 6 6.98404678 1.80367633 6.15978982 0.4920660 0.2500000 0.1329287 !ion 7 0.00458820 5.41102898 4.20048490 0.0012763 0.7500000 0.0903193 !ion 8 7.13028305 5.41102898 3.59214070 0.5017568 0.7500000 0.0777291 !ion 9 3.36957577 5.41102898 1.28136762 0.2370220 0.7500000 0.0277839 !ion 10 10.87342970 5.41102898 1.26067907 0.7642037 0.7500000 0.0278556 !ion 11 9.78504235 1.80367633 34.44307704 0.6952743 0.2500000 0.7412695 !ion 12 5.66888110 1.80367633 35.86021169 0.4064135 0.2500000 0.7714574 !ion 13 10.27396836 5.41102898 37.17344472 0.7302441 0.7500000 0.8000116 !ion 14 3.61392699 5.41102898 37.35935479 0.2623823 0.7500000 0.8035506 !ion 15 -0.21300882 5.41102898 39.66536073 -0.0059570 0.7500000 0.8528710 !ion 16 7.09954155 5.41102898 40.30237077 0.5079340 0.7500000 0.8670713 !ion 17 -0.15492384 1.80367633 42.30723980 -0.0012763 0.2500000 0.9096807 !ion 18 6.95330529 1.80367633 42.87001989 0.4982432 0.2500000 0.9222709 !ion 19 10.71401257 1.80367633 45.18079297 0.7629780 0.2500000 0.9722161 !ion 20 3.21015864 1.80367633 45.20148152 0.2357963 0.2500000 0.9721444 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05008015 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.002703 0.013483 0.020575 0.067805 0.079230 0.095512 ik = 2 0.026603 0.039418 0.046022 0.095145 0.096372 0.126374 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.03400 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02400 36 3 4 11 betar_dot_Psi 0.02400 10 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01500 2 6 7 10 modified_gram_schmidt 0.01300 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00400 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 23 m_CD_hardpart 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.304726 0.750000 0.258731 4.2985 5.4110 12.0191 1 1 1 !** 2 0.593587 0.750000 0.228543 8.4147 5.4110 10.6019 1 1 1 !** 3 0.269756 0.250000 0.199988 3.8096 1.8037 9.2887 1 1 1 !** 4 0.737618 0.250000 0.196449 10.4697 1.8037 9.1028 1 1 1 !** 5 0.005957 0.250000 0.147129 0.0627 1.8037 6.8424 1 1 1 !** 6 0.492066 0.250000 0.132929 6.9840 1.8037 6.1598 1 1 1 !** 7 0.001276 0.750000 0.090319 0.0046 5.4110 4.2005 1 1 1 !** 8 0.501757 0.750000 0.077729 7.1303 5.4110 3.5921 1 1 1 !** 9 0.237022 0.750000 0.027784 3.3696 5.4110 1.2814 1 1 1 !** 10 0.764204 0.750000 0.027856 10.8734 5.4110 1.2607 1 1 1 !** 11 0.695274 0.250000 0.741269 9.7850 1.8037 34.4431 1 1 1 !** 12 0.406413 0.250000 0.771457 5.6689 1.8037 35.8602 1 1 1 !** 13 0.730244 0.750000 0.800012 10.2740 5.4110 37.1734 1 1 1 !** 14 0.262382 0.750000 0.803551 3.6139 5.4110 37.3594 1 1 1 !** 15 -0.005957 0.750000 0.852871 -0.2130 5.4110 39.6654 1 1 1 !** 16 0.507934 0.750000 0.867071 7.0995 5.4110 40.3024 1 1 1 !** 17 -0.001276 0.250000 0.909681 -0.1549 1.8037 42.3072 1 1 1 !** 18 0.498243 0.250000 0.922271 6.9533 1.8037 42.8700 1 1 1 !** 19 0.762978 0.250000 0.972216 10.7140 1.8037 45.1808 1 1 1 !** 20 0.235796 0.250000 0.972144 3.2102 1.8037 45.2015 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2339239847 0.0000000000 -0.0455641123 b_vector -0.0000000000 7.2147053071 -0.0000000000 c_vector -0.1503356485 0.0000000000 46.5077247019 -- stress tensor obtained from iteration_unit_cell 46 -- 0.0000019708 -0.0000000000 0.0000015586 -0.0000000000 -0.0000043638 0.0000000000 0.0000015586 0.0000000000 -0.0000003476 -- current cps and pos -- 4.2985459839 5.4110289803 12.0190835541 0.3047256969 0.7500000000 0.2587305267 8.4147072387 5.4110289803 10.6019488994 0.5935865151 0.7500000000 0.2285425746 3.8096199769 1.8036763268 9.2887158712 0.2697559276 0.2500000000 0.1999884346 10.4696613472 1.8036763268 9.1028058000 0.7376177298 0.2500000000 0.1964494018 0.0626731694 1.8036763268 6.8423639694 0.0059570294 0.2500000000 0.1471290079 6.9840467814 1.8036763268 6.1597898183 0.4920660464 0.2500000000 0.1329286782 0.0045881954 5.4110289803 4.2004849048 0.0012762749 0.7500000000 0.0903192552 7.1302830453 5.4110289803 3.5921407002 0.5017568244 0.7500000000 0.0777290832 3.3695757652 5.4110289803 1.2813676238 0.2370219684 0.7500000000 0.0277839290 10.8734296978 5.4110289803 1.2606790659 0.7642037006 0.7500000000 0.0278555732 9.7850423523 1.8036763268 34.4430770355 0.6952743031 0.2500000000 0.7412694733 5.6688810975 1.8036763268 35.8602116902 0.4064134849 0.2500000000 0.7714574254 10.2739683593 5.4110289803 37.1734447184 0.7302440724 0.7500000000 0.8000115654 3.6139269890 5.4110289803 37.3593547896 0.2623822702 0.7500000000 0.8035505982 -0.2130088180 5.4110289803 39.6653607325 -0.0059570294 0.7500000000 0.8528709921 7.0995415548 5.4110289803 40.3023707713 0.5079339536 0.7500000000 0.8670713218 -0.1549238440 1.8036763268 42.3072397971 -0.0012762749 0.2500000000 0.9096807448 6.9533052909 1.8036763268 42.8700198894 0.4982431756 0.2500000000 0.9222709168 10.7140125709 1.8036763268 45.1807929658 0.7629780316 0.2500000000 0.9722160710 3.2101586383 1.8036763268 45.2014815236 0.2357962994 0.2500000000 0.9721444268 -- max. stress : 0.0000043638 -- -- force acting on the unit cell -- a_vector 0.0000279815 -0.0000000000 0.0000222014 b_vector -0.0000000000 -0.0000314838 0.0000000000 c_vector 0.0000721924 -0.0000000000 -0.0000163995 !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0008297203 -0.0000000000 0.0010042215 b_vector -0.0000000000 -0.0012475897 0.0000000000 c_vector 0.0032601210 0.0000000000 -0.0046356196 max: 0.0046356196 -- new lattice -- a_vector 14.2347537050 0.0000000000 -0.0445598908 b_vector -0.0000000000 7.2134577175 -0.0000000000 c_vector -0.1470755276 0.0000000000 46.5030890823 -- new cps and pos -- 4.2996423138 5.4100932881 12.0181901899 0.3047256969 0.7500000000 0.2587305267 8.4159448259 5.4100932881 10.6014855552 0.5935865151 0.7500000000 0.2285425746 3.8104957853 1.8033644294 9.2880596956 0.2697559276 0.2500000000 0.1999884346 10.4709138124 1.8033644294 9.1026358668 0.7376177298 0.2500000000 0.1964494018 0.0631577705 1.8033644294 6.8416879174 0.0059570294 0.2500000000 0.1471290079 6.9848884222 1.8033644294 6.1596677548 0.4920660464 0.2500000000 0.1329286782 0.0048837061 5.4100932881 4.2000675008 0.0012762749 0.7500000000 0.0903192552 7.1309527693 5.4100932881 3.5922842527 0.5017568244 0.7500000000 0.0777290832 3.3698630061 5.4100932881 1.2814768506 0.2370219684 0.7500000000 0.0277839290 10.8741545857 5.4100932881 1.2613173679 0.7642037006 0.7500000000 0.0278555732 9.7880358637 1.8033644294 34.4403390016 0.6952743031 0.2500000000 0.7412694733 5.6717333516 1.8033644294 35.8570436362 0.4064134849 0.2500000000 0.7714574254 10.2771823921 5.4100932881 37.1704694959 0.7302440724 0.7500000000 0.8000115654 3.6167643650 5.4100932881 37.3558933247 0.2623822702 0.7500000000 0.8035505982 -0.2102332980 5.4100932881 39.6614011649 -0.0059570294 0.7500000000 0.8528709921 7.1027897553 5.4100932881 40.2988614367 0.5079339536 0.7500000000 0.8670713218 -0.1519592337 1.8033644294 42.3030215816 -0.0012762749 0.2500000000 0.9096807448 6.9567254081 1.8033644294 42.8662449388 0.4982431756 0.2500000000 0.9222709168 10.7178151713 1.8033644294 45.1770523409 0.7629780316 0.2500000000 0.9722160710 3.2135235918 1.8033644294 45.1972118236 0.2357962994 0.2500000000 0.9721444268 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4414 -0.0000 0.0004 14.2348 -0.0000 -0.1471 0.0000 0.8710 0.0000 0.0000 7.2135 0.0000 0.0014 -0.0000 0.1351 -0.0446 -0.0000 46.5031 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.23482 a2= 7.21346 a3= 46.50332 a.u. a = 90.00000 b = 90.36056 g = 90.00000 deg. axis angle 18.81250 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4414 -0.0000 0.0004 14.2348 -0.0000 -0.1471 0.0000 0.8710 0.0000 0.0000 7.2135 0.0000 0.0014 -0.0000 0.1351 -0.0446 -0.0000 46.5031 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.299642314 5.410093288 12.018190190 0.000000000 2 8.415944826 5.410093288 10.601485555 0.000000000 3 3.810495785 1.803364429 9.288059696 0.000000000 4 10.470913812 1.803364429 9.102635867 0.000000000 5 0.063157770 1.803364429 6.841687917 0.000000000 6 6.984888422 1.803364429 6.159667755 0.000000000 7 0.004883706 5.410093288 4.200067501 0.000000000 8 7.130952769 5.410093288 3.592284253 0.000000000 9 3.369863006 5.410093288 1.281476851 0.000000000 10 10.874154586 5.410093288 1.261317368 0.000000000 11 9.788035864 1.803364429 34.440339002 0.000000000 12 5.671733352 1.803364429 35.857043636 0.000000000 13 10.277182392 5.410093288 37.170469496 0.000000000 14 3.616764365 5.410093288 37.355893325 0.000000000 15 -0.210233298 5.410093288 39.661401165 0.000000000 16 7.102789755 5.410093288 40.298861437 0.000000000 17 -0.151959234 1.803364429 42.303021582 0.000000000 18 6.956725408 1.803364429 42.866244939 0.000000000 19 10.717815171 1.803364429 45.177052341 0.000000000 20 3.213523592 1.803364429 45.197211824 0.000000000 === Symmetrized internal coordinates === 1 0.304725697 0.750000000 0.258730527 2 0.593586515 0.750000000 0.228542575 3 0.269755928 0.250000000 0.199988435 4 0.737617730 0.250000000 0.196449402 5 0.005957029 0.250000000 0.147129008 6 0.492066046 0.250000000 0.132928678 7 0.001276275 0.750000000 0.090319255 8 0.501756824 0.750000000 0.077729083 9 0.237021968 0.750000000 0.027783929 10 0.764203701 0.750000000 0.027855573 11 0.695274303 0.250000000 0.741269473 12 0.406413485 0.250000000 0.771457425 13 0.730244072 0.750000000 0.800011565 14 0.262382270 0.750000000 0.803550598 15 -0.005957029 0.750000000 0.852870992 16 0.507933954 0.750000000 0.867071322 17 -0.001276275 0.250000000 0.909680745 18 0.498243176 0.250000000 0.922270917 19 0.762978032 0.250000000 0.972216071 20 0.235796299 0.250000000 0.972144427 === Lattice parameters === a ,b ,c = 14.23482345 7.21345772 46.50332166 Bohr alpha,beta,gamma = 90.00000000 90.36056479 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 -0.0000 -0.0000 -1.0000 0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 3.6067 0.0000 1.0000 0.0000 0.5000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 3.6067 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 60 KNXP,KNYP,KNZP = 19 10 60 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 60 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5179 41247 41247 !pwBS kgp_reduced = 41247 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 41247 !kgp = 41247 !kgp_reduced = 41247 !|| ista_kngp, iend_kngp = 1, 2063, mp_kngp = 2063, kngp = 41247 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 632 n_rGpv = 19 10 60 mmdim = 38 20 120 !pwBS: g_list size = 38 20 120 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 85086528 55406400 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 77358272 85132032 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1101 -0.3266 0.0672 -0.2500 -0.3750 0.5000 0.5000 2 -0.1101 -0.1089 0.0672 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5186 5186 6457 !# JJT(=sum(iba)) = 10327 MEAN GRV = 3.99991745 !# pwbs kg_gamma = 0 ! iba( 1) = 5141, nbase( 5141, 1) = 6457 ! iba( 2) = 5186, nbase( 5186, 2) = 5865 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2063, mp_kgpm = 2063, kgpm = 41247 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5141 <> !|| ik = 2 iba( 2) = 5186 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.001999580198 !PP TOTAL ENERGY CORRECTION FROM PS = -0.1999580198D-02 alf = 2.166667 aamin = 13.000000 ! kg = 41247 newldg = 13723 Ewald sum = 0.224175019089D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.87700 1 1 2 8 m_XC_cal_potential 0.08700 4 2 3 15 m_ES_Vnonlocal_W 0.03400 8 3 4 13 m_ES_WF_in_Rspace(1) 0.02800 42 4 5 11 betar_dot_Psi 0.02800 12 5 6 2 m_PP_vanderbilt_type 0.01700 2 6 7 10 modified_gram_schmidt 0.01600 4 7 8 26 m_Force_term_drv_of_flmt 0.01600 1 8 9 16 evolve_WFs_in_subspace 0.01500 2 9 10 4 m_PP_local_part 0.01100 1 10 11 12 energy_eigen_values 0.00900 4 11 12 22 m_CD_softpart 0.00700 1 12 13 23 m_CD_hardpart 0.00100 1 13 14 25 m_CD_mix_pulay 0.00100 1 14 15 6 m_IS_structure_factor 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 2087 47 1 1 ---- TOTAL ENERGY FOR 2087 -TH ITER= -47.129195094217 edel = 0.314760D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.328370379112 HA= 223.020908055395 XC= -21.770468843334 LO= -541.031356354882 NL= 17.148332859413 EW= 224.175019088547 PC= 0.000000000000 EN= -0.000000278469 PHYSICALLY CORRECT ENERGY = -47.129194954983 ### Warning(4202): Number of <> = 1255, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 2087) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06200 24.03 6 1 2 17 decide_correction_vector 0.05600 21.71 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 16.67 54 3 4 20 prepare_Hloc_phi 0.03900 15.12 6 4 5 15 m_ES_Vnonlocal_W 0.03300 12.79 8 5 6 11 betar_dot_Psi 0.02600 10.08 10 6 7 8 m_XC_cal_potential 0.02400 9.30 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.81 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.26 6 9 10 22 m_CD_softpart 0.00700 2.71 1 10 Total cputime of ( 2087 )-th iteration 0.25800 / 451.287 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2088 47 1 2 ---- TOTAL ENERGY FOR 2088 -TH ITER= -76.288425923637 edel = -0.291592D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.734782563620 HA= 313.288014624813 XC= -24.267366471291 LO= -643.053439004206 NL= 20.834614357024 EW= 224.175019088547 PC= 0.000000000000 EN= -0.000051082144 PHYSICALLY CORRECT ENERGY = -76.288400382565 ### Warning(4202): Number of <> = 163, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2089 47 1 3 ---- TOTAL ENERGY FOR 2089 -TH ITER= -77.774222727985 edel = -0.148580D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.704507330724 HA= 315.904461711910 XC= -24.397312690609 LO= -644.874394149640 NL= 19.713495981083 EW= 224.175019088547 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 7, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2090 47 1 4 ---- TOTAL ENERGY FOR 2090 -TH ITER= -78.145284601319 edel = -0.371062D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.245270877871 HA= 314.755119432104 XC= -24.286691623935 LO= -642.974687712819 NL= 18.940685336914 EW= 224.175019088547 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2091 47 1 5 ---- TOTAL ENERGY FOR 2091 -TH ITER= -78.422294162894 edel = -0.277010D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.329140938050 HA= 310.249881957462 XC= -23.960392221021 LO= -636.864350796007 NL= 17.648406870076 EW= 224.175019088547 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 2091) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06400 23.62 6 1 2 17 decide_correction_vector 0.06100 22.51 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04100 15.13 54 3 4 20 prepare_Hloc_phi 0.03900 14.39 6 4 5 15 m_ES_Vnonlocal_W 0.03500 12.92 8 5 6 8 m_XC_cal_potential 0.02300 8.49 2 6 7 11 betar_dot_Psi 0.02200 8.12 10 7 8 16 evolve_WFs_in_subspace 0.01900 7.01 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01700 6.27 6 9 10 22 m_CD_softpart 0.00800 2.95 1 10 Total cputime of ( 2091 )-th iteration 0.27100 / 452.339 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2092 47 1 6 ---- TOTAL ENERGY FOR 2092 -TH ITER= -78.454093173863 edel = -0.317990D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.392782621213 HA= 309.710158301222 XC= -23.980780915240 LO= -636.417468180346 NL= 17.666195910740 EW= 224.175019088547 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 2092) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06200 23.94 6 1 2 17 decide_correction_vector 0.05600 21.62 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04000 15.44 54 3 4 20 prepare_Hloc_phi 0.04000 15.44 6 4 5 15 m_ES_Vnonlocal_W 0.03400 13.13 8 5 6 11 betar_dot_Psi 0.02500 9.65 10 6 7 8 m_XC_cal_potential 0.02300 8.88 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.79 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.63 6 9 10 22 m_CD_softpart 0.00800 3.09 1 10 Total cputime of ( 2092 )-th iteration 0.25900 / 452.598 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2093 47 1 7 ---- TOTAL ENERGY FOR 2093 -TH ITER= -78.515659228506 edel = -0.615661D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.323519137832 HA= 307.393881435001 XC= -23.956377588164 LO= -633.974276563105 NL= 17.522575261383 EW= 224.175019088547 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2094 47 1 8 ---- TOTAL ENERGY FOR 2094 -TH ITER= -78.558953579279 edel = -0.432944D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.192287750702 HA= 305.112963555801 XC= -23.909091873746 LO= -631.547136955736 NL= 17.417004855153 EW= 224.175019088547 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 408, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2095 47 1 9 ---- TOTAL ENERGY FOR 2095 -TH ITER= -78.591508347933 edel = -0.325548D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.140566977182 HA= 302.362975885997 XC= -23.889346476624 LO= -628.786608943381 NL= 17.405885120345 EW= 224.175019088547 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2455, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2096 47 1 10 ---- TOTAL ENERGY FOR 2096 -TH ITER= -78.599816001446 edel = -0.830765D-02 : SOLVER = SUBMAT + PKOSUGI KI= 30.116352103081 HA= 301.072161630988 XC= -23.879379914326 LO= -627.489555402239 NL= 17.405586492502 EW= 224.175019088547 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2836, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2097 47 1 11 ---- TOTAL ENERGY FOR 2097 -TH ITER= -78.600840769611 edel = -0.102477D-02 : SOLVER = SUBMAT + RMM3 KI= 30.113857493866 HA= 300.993580778888 XC= -23.877277545723 LO= -627.414439580902 NL= 17.408418995712 EW= 224.175019088547 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4440, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 2097) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03500 22.15 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02800 17.72 36 2 3 8 m_XC_cal_potential 0.02400 15.19 2 3 4 11 betar_dot_Psi 0.02400 15.19 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.49 2 5 6 10 modified_gram_schmidt 0.01200 7.59 2 6 7 22 m_CD_softpart 0.00700 4.43 1 7 8 12 energy_eigen_values 0.00400 2.53 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 2097 )-th iteration 0.15800 / 453.792 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2098 47 1 12 ---- TOTAL ENERGY FOR 2098 -TH ITER= -78.602936473881 edel = -0.209570D-02 : SOLVER = SUBMAT + RMM3 KI= 30.096103118917 HA= 300.578063480792 XC= -23.869244524235 LO= -626.980612228874 NL= 17.397734590972 EW= 224.175019088547 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4972, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2099 47 1 13 ---- TOTAL ENERGY FOR 2099 -TH ITER= -78.604750770781 edel = -0.181430D-02 : SOLVER = SUBMAT + RMM3 KI= 30.063663477703 HA= 299.839735783377 XC= -23.856469587879 LO= -626.206142476439 NL= 17.379442943910 EW= 224.175019088547 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3222, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2100 47 1 14 ---- TOTAL ENERGY FOR 2100 -TH ITER= -78.604894563090 edel = -0.143792D-03 : SOLVER = SUBMAT + RMM3 KI= 30.052724457745 HA= 299.772601607710 XC= -23.852844085805 LO= -626.126105548189 NL= 17.373709916901 EW= 224.175019088547 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 346, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2101 47 1 15 ---- TOTAL ENERGY FOR 2101 -TH ITER= -78.605087110250 edel = -0.192547D-03 : SOLVER = SUBMAT + RMM3 KI= 30.045794638311 HA= 299.667525982982 XC= -23.850321328315 LO= -626.012206542182 NL= 17.369101050407 EW= 224.175019088547 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2102 47 1 16 ---- TOTAL ENERGY FOR 2102 -TH ITER= -78.605138518288 edel = -0.514080D-04 : SOLVER = SUBMAT + RMM3 KI= 30.040238315485 HA= 299.490831551289 XC= -23.848348189085 LO= -625.830405954208 NL= 17.367526669684 EW= 224.175019088547 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2103 47 1 17 ---- TOTAL ENERGY FOR 2103 -TH ITER= -78.605159244670 edel = -0.207264D-04 : SOLVER = SUBMAT + RMM3 KI= 30.043525423733 HA= 299.505590852927 XC= -23.849350391868 LO= -625.851498177920 NL= 17.371553959911 EW= 224.175019088547 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2104 47 1 18 ---- TOTAL ENERGY FOR 2104 -TH ITER= -78.605163601698 edel = -0.435703D-05 : SOLVER = SUBMAT + RMM3 KI= 30.042764394562 HA= 299.476210852063 XC= -23.849007511230 LO= -625.820535271544 NL= 17.370384845904 EW= 224.175019088547 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2105 47 1 19 ---- TOTAL ENERGY FOR 2105 -TH ITER= -78.605166506607 edel = -0.290491D-05 : SOLVER = SUBMAT + RMM3 KI= 30.043399302567 HA= 299.506553104808 XC= -23.849249620986 LO= -625.851396292442 NL= 17.370507910898 EW= 224.175019088547 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2106 47 1 20 ---- TOTAL ENERGY FOR 2106 -TH ITER= -78.605167750262 edel = -0.124365D-05 : SOLVER = SUBMAT + RMM3 KI= 30.043039397978 HA= 299.505232611422 XC= -23.849095644098 LO= -625.849562953242 NL= 17.370199749132 EW= 224.175019088547 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2107 47 1 21 ---- TOTAL ENERGY FOR 2107 -TH ITER= -78.605168484899 edel = -0.734637D-06 : SOLVER = SUBMAT + RMM3 KI= 30.042786585529 HA= 299.499625075762 XC= -23.849009104915 LO= -625.843691662830 NL= 17.370101533008 EW= 224.175019088547 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2108 47 1 22 ---- TOTAL ENERGY FOR 2108 -TH ITER= -78.605168816002 edel = -0.331103D-06 : SOLVER = SUBMAT + RMM3 KI= 30.042477624784 HA= 299.499015184439 XC= -23.848888395414 LO= -625.842731960556 NL= 17.369939642197 EW= 224.175019088547 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2109 47 1 23 ---- TOTAL ENERGY FOR 2109 -TH ITER= -78.605168976129 edel = -0.160127D-06 : SOLVER = SUBMAT + RMM3 KI= 30.042397757985 HA= 299.498161249434 XC= -23.848859310290 LO= -625.841802461393 NL= 17.369914699588 EW= 224.175019088547 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2110 47 1 24 ---- TOTAL ENERGY FOR 2110 -TH ITER= -78.605169041252 edel = -0.651227D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042411994938 HA= 299.498768595341 XC= -23.848862242784 LO= -625.842423437323 NL= 17.369916960030 EW= 224.175019088547 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2111 47 1 25 ---- TOTAL ENERGY FOR 2111 -TH ITER= -78.605169089000 edel = -0.477479D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042416917832 HA= 299.498854045239 XC= -23.848865029855 LO= -625.842530591815 NL= 17.369936481053 EW= 224.175019088547 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2112 47 1 26 ---- TOTAL ENERGY FOR 2112 -TH ITER= -78.605169110790 edel = -0.217909D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042433484799 HA= 299.499215067144 XC= -23.848871168935 LO= -625.842918720665 NL= 17.369953138319 EW= 224.175019088547 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2113 47 1 27 ---- TOTAL ENERGY FOR 2113 -TH ITER= -78.605169127999 edel = -0.172089D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042442741806 HA= 299.499298273998 XC= -23.848873998878 LO= -625.843006447175 NL= 17.369951213703 EW= 224.175019088547 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2114 47 1 28 ---- TOTAL ENERGY FOR 2114 -TH ITER= -78.605169136465 edel = -0.846543D-08 : SOLVER = SUBMAT + RMM3 KI= 30.042438862819 HA= 299.499073503013 XC= -23.848872454514 LO= -625.842774283664 NL= 17.369946147334 EW= 224.175019088547 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2115 47 1 29 ---- TOTAL ENERGY FOR 2115 -TH ITER= -78.605169151180 edel = -0.147157D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042430026290 HA= 299.498881630137 XC= -23.848868706142 LO= -625.842573821129 NL= 17.369942631116 EW= 224.175019088547 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2116 47 1 30 ---- TOTAL ENERGY FOR 2116 -TH ITER= -78.605169146888 edel = 0.429297D-08 : SOLVER = SUBMAT + RMM3 KI= 30.042427026524 HA= 299.498851658208 XC= -23.848867645882 LO= -625.842542590218 NL= 17.369943315934 EW= 224.175019088547 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2117 47 1 31 ---- TOTAL ENERGY FOR 2117 -TH ITER= -78.605169148302 edel = -0.141480D-08 : SOLVER = SUBMAT + RMM3 KI= 30.042426524269 HA= 299.498883998874 XC= -23.848867331142 LO= -625.842573880343 NL= 17.369942451492 EW= 224.175019088547 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1415D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 2117 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.299642 5.410093 12.018190 0.000127 0.000000 0.000984 0.000992 !forc 2 11 9.788036 1.803364 34.440339 -0.000127 0.000000 -0.000984 0.000992 !forc 3 2 8.415945 5.410093 10.601486 0.000060 0.000000 0.000988 0.000990 !forc 4 12 5.671733 1.803364 35.857044 -0.000060 0.000000 -0.000988 0.000990 !forc 5 4 10.470914 1.803364 9.102636 0.000058 0.000000 0.000772 0.000774 !forc 6 14 3.616764 5.410093 37.355893 -0.000058 0.000000 -0.000772 0.000774 !forc 7 5 0.063158 1.803364 6.841688 0.000018 0.000000 0.000711 0.000711 !forc 8 15 -0.210233 5.410093 39.661401 -0.000018 0.000000 -0.000711 0.000711 !forc 9 3 3.810496 1.803364 9.288060 -0.000065 0.000000 0.000692 0.000695 !forc 10 13 10.277182 5.410093 37.170469 0.000065 0.000000 -0.000692 0.000695 STRESS TENSOR KI 0.0041693862 -0.0000000000 0.0000106239 -0.0000000000 0.0041763193 -0.0000000000 0.0000106239 -0.0000000000 0.0042375801 STRESS TENSOR G1 -0.0004135829 0.0000000000 -0.0000044409 0.0000000000 -0.0004118635 -0.0000000000 -0.0000044409 -0.0000000000 -0.0004235781 STRESS TENSOR G2 0.0002930710 -0.0000000000 0.0000029444 -0.0000000000 0.0002929413 0.0000000000 0.0000029444 0.0000000000 0.0002991125 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014096407 0.0000000000 -0.0000000000 0.0000000000 -0.0014096407 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014096407 STRESS TENSOR XC -0.0015301525 0.0000000000 -0.0000014965 0.0000000000 -0.0015285628 -0.0000000000 -0.0000014965 -0.0000000000 -0.0015341063 STRESS TENSOR LO -0.1267222223 0.0000000000 0.0014654772 0.0000000000 -0.1286062966 -0.0000000000 0.0014654772 -0.0000000000 0.1223862641 STRESS TENSOR HA 0.0612392372 -0.0000000000 -0.0005503574 -0.0000000000 0.0620257255 0.0000000000 -0.0005503574 0.0000000000 -0.0605423457 STRESS TENSOR NL 0.0051023058 -0.0000000000 -0.0000512411 -0.0000000000 0.0051056063 -0.0000000000 -0.0000512411 -0.0000000000 0.0050716854 STRESS TENSOR EW 0.0577433735 -0.0000000000 -0.0008716821 -0.0000000000 0.0588235915 0.0000000000 -0.0008716821 0.0000000000 -0.0696190548 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000019278 0.0000000000 0.0000013240 0.0000000000 -0.0000036168 -0.0000000000 0.0000013240 -0.0000000000 0.0000000228 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000019278 0.0000000000 0.0000013240 0.0000000000 -0.0000036168 -0.0000000000 0.0000013240 -0.0000000000 0.0000000228 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.29964231 5.41009329 12.01819019 0.3047257 0.7500000 0.2587305 !ion 2 8.41594483 5.41009329 10.60148556 0.5935865 0.7500000 0.2285426 !ion 3 3.81049579 1.80336443 9.28805970 0.2697559 0.2500000 0.1999884 !ion 4 10.47091381 1.80336443 9.10263587 0.7376177 0.2500000 0.1964494 !ion 5 0.06315777 1.80336443 6.84168792 0.0059570 0.2500000 0.1471290 !ion 6 6.98488842 1.80336443 6.15966775 0.4920660 0.2500000 0.1329287 !ion 7 0.00488371 5.41009329 4.20006750 0.0012763 0.7500000 0.0903193 !ion 8 7.13095277 5.41009329 3.59228425 0.5017568 0.7500000 0.0777291 !ion 9 3.36986301 5.41009329 1.28147685 0.2370220 0.7500000 0.0277839 !ion 10 10.87415459 5.41009329 1.26131737 0.7642037 0.7500000 0.0278556 !ion 11 9.78803586 1.80336443 34.44033900 0.6952743 0.2500000 0.7412695 !ion 12 5.67173335 1.80336443 35.85704364 0.4064135 0.2500000 0.7714574 !ion 13 10.27718239 5.41009329 37.17046950 0.7302441 0.7500000 0.8000116 !ion 14 3.61676437 5.41009329 37.35589332 0.2623823 0.7500000 0.8035506 !ion 15 -0.21023330 5.41009329 39.66140116 -0.0059570 0.7500000 0.8528710 !ion 16 7.10278976 5.41009329 40.29886144 0.5079340 0.7500000 0.8670713 !ion 17 -0.15195923 1.80336443 42.30302158 -0.0012763 0.2500000 0.9096807 !ion 18 6.95672541 1.80336443 42.86624494 0.4982432 0.2500000 0.9222709 !ion 19 10.71781517 1.80336443 45.17705234 0.7629780 0.2500000 0.9722161 !ion 20 3.21352359 1.80336443 45.19721182 0.2357963 0.2500000 0.9721444 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05313504 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.002732 0.013540 0.020627 0.067838 0.079260 0.095560 ik = 2 0.026646 0.039479 0.046079 0.095209 0.096442 0.126491 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.03300 8 2 3 13 m_ES_WF_in_Rspace(1) 0.03000 36 3 4 11 betar_dot_Psi 0.02200 10 4 5 16 evolve_WFs_in_subspace 0.01500 2 5 6 26 m_Force_term_drv_of_flmt 0.01500 1 6 7 10 modified_gram_schmidt 0.01200 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00600 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 28 m_Force_term_Elocal_and_Epc 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.304726 0.750000 0.258731 4.2996 5.4101 12.0182 1 1 1 !** 2 0.593587 0.750000 0.228543 8.4159 5.4101 10.6015 1 1 1 !** 3 0.269756 0.250000 0.199988 3.8105 1.8034 9.2881 1 1 1 !** 4 0.737618 0.250000 0.196449 10.4709 1.8034 9.1026 1 1 1 !** 5 0.005957 0.250000 0.147129 0.0632 1.8034 6.8417 1 1 1 !** 6 0.492066 0.250000 0.132929 6.9849 1.8034 6.1597 1 1 1 !** 7 0.001276 0.750000 0.090319 0.0049 5.4101 4.2001 1 1 1 !** 8 0.501757 0.750000 0.077729 7.1310 5.4101 3.5923 1 1 1 !** 9 0.237022 0.750000 0.027784 3.3699 5.4101 1.2815 1 1 1 !** 10 0.764204 0.750000 0.027856 10.8742 5.4101 1.2613 1 1 1 !** 11 0.695274 0.250000 0.741269 9.7880 1.8034 34.4403 1 1 1 !** 12 0.406413 0.250000 0.771457 5.6717 1.8034 35.8570 1 1 1 !** 13 0.730244 0.750000 0.800012 10.2772 5.4101 37.1705 1 1 1 !** 14 0.262382 0.750000 0.803551 3.6168 5.4101 37.3559 1 1 1 !** 15 -0.005957 0.750000 0.852871 -0.2102 5.4101 39.6614 1 1 1 !** 16 0.507934 0.750000 0.867071 7.1028 5.4101 40.2989 1 1 1 !** 17 -0.001276 0.250000 0.909681 -0.1520 1.8034 42.3030 1 1 1 !** 18 0.498243 0.250000 0.922271 6.9567 1.8034 42.8662 1 1 1 !** 19 0.762978 0.250000 0.972216 10.7178 1.8034 45.1771 1 1 1 !** 20 0.235796 0.250000 0.972144 3.2135 1.8034 45.1972 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2347537050 0.0000000000 -0.0445598908 b_vector -0.0000000000 7.2134577175 -0.0000000000 c_vector -0.1470755276 0.0000000000 46.5030890823 -- stress tensor obtained from iteration_unit_cell 47 -- 0.0000019278 0.0000000000 0.0000013240 0.0000000000 -0.0000036168 -0.0000000000 0.0000013240 -0.0000000000 0.0000000228 -- current cps and pos -- 4.2996423138 5.4100932881 12.0181901899 0.3047256969 0.7500000000 0.2587305267 8.4159448259 5.4100932881 10.6014855552 0.5935865151 0.7500000000 0.2285425746 3.8104957853 1.8033644294 9.2880596956 0.2697559276 0.2500000000 0.1999884346 10.4709138124 1.8033644294 9.1026358668 0.7376177298 0.2500000000 0.1964494018 0.0631577705 1.8033644294 6.8416879174 0.0059570294 0.2500000000 0.1471290079 6.9848884222 1.8033644294 6.1596677548 0.4920660464 0.2500000000 0.1329286782 0.0048837061 5.4100932881 4.2000675008 0.0012762749 0.7500000000 0.0903192552 7.1309527693 5.4100932881 3.5922842527 0.5017568244 0.7500000000 0.0777290832 3.3698630061 5.4100932881 1.2814768506 0.2370219684 0.7500000000 0.0277839290 10.8741545857 5.4100932881 1.2613173679 0.7642037006 0.7500000000 0.0278555732 9.7880358637 1.8033644294 34.4403390016 0.6952743031 0.2500000000 0.7412694733 5.6717333516 1.8033644294 35.8570436362 0.4064134849 0.2500000000 0.7714574254 10.2771823921 5.4100932881 37.1704694959 0.7302440724 0.7500000000 0.8000115654 3.6167643650 5.4100932881 37.3558933247 0.2623822702 0.7500000000 0.8035505982 -0.2102332980 5.4100932881 39.6614011649 -0.0059570294 0.7500000000 0.8528709921 7.1027897553 5.4100932881 40.2988614367 0.5079339536 0.7500000000 0.8670713218 -0.1519592337 1.8033644294 42.3030215816 -0.0012762749 0.2500000000 0.9096807448 6.9567254081 1.8033644294 42.8662449388 0.4982431756 0.2500000000 0.9222709168 10.7178151713 1.8033644294 45.1770523409 0.7629780316 0.2500000000 0.9722160710 3.2135235918 1.8033644294 45.1972118236 0.2357962994 0.2500000000 0.9721444268 -- max. stress : 0.0000036168 -- -- force acting on the unit cell -- a_vector 0.0000273829 -0.0000000000 0.0000188455 b_vector -0.0000000000 -0.0000260895 -0.0000000000 c_vector 0.0000612855 -0.0000000000 0.0000008654 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0007254376 -0.0000000000 0.0008888894 b_vector -0.0000000000 -0.0011351561 0.0000000000 c_vector 0.0028893352 0.0000000000 -0.0031765011 max: 0.0031765011 -- new lattice -- a_vector 14.2354791426 0.0000000000 -0.0436710014 b_vector -0.0000000000 7.2123225614 -0.0000000000 c_vector -0.1441861924 0.0000000000 46.4999125812 -- new cps and pos -- 4.3006109325 5.4092419210 12.0176391995 0.3047256969 0.7500000000 0.2587305267 8.4170357720 5.4092419210 10.6012872223 0.5935865151 0.7500000000 0.2285425746 3.8112693101 1.8030806403 9.2876642153 0.2697559276 0.2500000000 0.1999884346 10.4720165163 1.8030806403 9.1026675057 0.7376177298 0.2500000000 0.1964494018 0.0635871969 1.8030806403 6.8412258571 0.0059570294 0.2500000000 0.1471290079 6.9856294609 1.8030806403 6.1596828990 0.4920660464 0.2500000000 0.1329286782 0.0051455946 5.4092419210 4.1997817360 0.0012762749 0.7500000000 0.0903192552 7.1315413480 5.4092419210 3.5924833525 0.5017568244 0.7500000000 0.0777290832 3.3701152279 5.4092419210 1.2815992812 0.2370219684 0.7500000000 0.0277839290 10.8747894519 5.4092419210 1.2619081772 0.7642037006 0.7500000000 0.0278555732 9.7906820178 1.8030806403 34.4386023802 0.6952743031 0.2500000000 0.7412694733 5.6742571783 1.8030806403 35.8549543575 0.4064134849 0.2500000000 0.7714574254 10.2800236402 5.4092419210 37.1685773645 0.7302440724 0.7500000000 0.8000115654 3.6192764340 5.4092419210 37.3535740741 0.2623822702 0.7500000000 0.8035505982 -0.2077733893 5.4092419210 39.6586867241 -0.0059570294 0.7500000000 0.8528709921 7.1056634894 5.4092419210 40.2965586808 0.5079339536 0.7500000000 0.8670713218 -0.1493317869 1.8030806403 42.3001308452 -0.0012762749 0.2500000000 0.9096807448 6.9597516023 1.8030806403 42.8637582272 0.4982431756 0.2500000000 0.9222709168 10.7211777224 1.8030806403 45.1746422985 0.7629780316 0.2500000000 0.9722160710 3.2165034984 1.8030806403 45.1943334026 0.2357962994 0.2500000000 0.9721444268 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4414 -0.0000 0.0004 14.2355 -0.0000 -0.1442 0.0000 0.8712 0.0000 0.0000 7.2123 0.0000 0.0014 -0.0000 0.1351 -0.0437 -0.0000 46.4999 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.23555 a2= 7.21232 a3= 46.50014 a.u. a = 90.00000 b = 90.35343 g = 90.00000 deg. axis angle 18.81635 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4414 -0.0000 0.0004 14.2355 -0.0000 -0.1442 0.0000 0.8712 0.0000 0.0000 7.2123 0.0000 0.0014 -0.0000 0.1351 -0.0437 -0.0000 46.4999 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.300610932 5.409241921 12.017639200 0.000000000 2 8.417035772 5.409241921 10.601287222 0.000000000 3 3.811269310 1.803080640 9.287664215 0.000000000 4 10.472016516 1.803080640 9.102667506 0.000000000 5 0.063587197 1.803080640 6.841225857 0.000000000 6 6.985629461 1.803080640 6.159682899 0.000000000 7 0.005145595 5.409241921 4.199781736 0.000000000 8 7.131541348 5.409241921 3.592483353 0.000000000 9 3.370115228 5.409241921 1.281599281 0.000000000 10 10.874789452 5.409241921 1.261908177 0.000000000 11 9.790682018 1.803080640 34.438602380 0.000000000 12 5.674257178 1.803080640 35.854954358 0.000000000 13 10.280023640 5.409241921 37.168577365 0.000000000 14 3.619276434 5.409241921 37.353574074 0.000000000 15 -0.207773389 5.409241921 39.658686724 0.000000000 16 7.105663489 5.409241921 40.296558681 0.000000000 17 -0.149331787 1.803080640 42.300130845 0.000000000 18 6.959751602 1.803080640 42.863758227 0.000000000 19 10.721177722 1.803080640 45.174642299 0.000000000 20 3.216503498 1.803080640 45.194333403 0.000000000 === Symmetrized internal coordinates === 1 0.304725697 0.750000000 0.258730527 2 0.593586515 0.750000000 0.228542575 3 0.269755928 0.250000000 0.199988435 4 0.737617730 0.250000000 0.196449402 5 0.005957029 0.250000000 0.147129008 6 0.492066046 0.250000000 0.132928678 7 0.001276275 0.750000000 0.090319255 8 0.501756824 0.750000000 0.077729083 9 0.237021968 0.750000000 0.027783929 10 0.764203701 0.750000000 0.027855573 11 0.695274303 0.250000000 0.741269473 12 0.406413485 0.250000000 0.771457425 13 0.730244072 0.750000000 0.800011565 14 0.262382270 0.750000000 0.803550598 15 -0.005957029 0.750000000 0.852870992 16 0.507933954 0.750000000 0.867071322 17 -0.001276275 0.250000000 0.909680745 18 0.498243176 0.250000000 0.922270917 19 0.762978032 0.250000000 0.972216071 20 0.235796299 0.250000000 0.972144427 === Lattice parameters === a ,b ,c = 14.23554613 7.21232256 46.50013613 Bohr alpha,beta,gamma = 90.00000000 90.35343030 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 -0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 3.6062 0.0000 1.0000 0.0000 0.5000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 -0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 3.6062 -0.0000 -1.0000 -0.0000 0.5000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 60 KNXP,KNYP,KNZP = 19 10 60 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 60 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5179 41243 41243 !pwBS kgp_reduced = 41243 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 41243 !kgp = 41243 !kgp_reduced = 41243 !|| ista_kngp, iend_kngp = 1, 2063, mp_kngp = 2063, kngp = 41243 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 633 n_rGpv = 19 10 60 mmdim = 38 20 120 !pwBS: g_list size = 38 20 120 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 59876736 87199424 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 78743744 61417088 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1101 -0.3267 0.0672 -0.2500 -0.3750 0.5000 0.5000 2 -0.1101 -0.1089 0.0672 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5185 5185 6457 !# JJT(=sum(iba)) = 10324 MEAN GRV = 3.99941392 !# pwbs kg_gamma = 0 ! iba( 1) = 5139, nbase( 5139, 1) = 6457 ! iba( 2) = 5185, nbase( 5185, 2) = 5865 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2063, mp_kgpm = 2063, kgpm = 41243 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5139 <> !|| ik = 2 iba( 2) = 5185 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.001999928834 !PP TOTAL ENERGY CORRECTION FROM PS = -0.1999928834D-02 alf = 2.166667 aamin = 13.000000 ! kg = 41243 newldg = 13723 Ewald sum = 0.224182992959D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.88300 1 1 2 8 m_XC_cal_potential 0.08900 4 2 3 13 m_ES_WF_in_Rspace(1) 0.03500 42 3 4 15 m_ES_Vnonlocal_W 0.03300 8 4 5 11 betar_dot_Psi 0.02600 12 5 6 2 m_PP_vanderbilt_type 0.01700 2 6 7 10 modified_gram_schmidt 0.01500 4 7 8 16 evolve_WFs_in_subspace 0.01500 2 8 9 26 m_Force_term_drv_of_flmt 0.01500 1 9 10 12 energy_eigen_values 0.01200 4 10 11 4 m_PP_local_part 0.01000 1 11 12 22 m_CD_softpart 0.00700 1 12 13 25 m_CD_mix_pulay 0.00100 1 13 14 28 m_Force_term_Elocal_and_Epc 0.00100 1 14 15 30 m_CD_wd_chgq 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 2118 48 1 1 ---- TOTAL ENERGY FOR 2118 -TH ITER= -48.291499174884 edel = 0.303137D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.344576601687 HA= 228.502512110243 XC= -21.929308421353 LO= -548.304201754664 NL= 17.911929330399 EW= 224.182992958804 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1590, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 2118) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06200 23.85 6 1 2 17 decide_correction_vector 0.05700 21.92 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.15 54 3 4 20 prepare_Hloc_phi 0.03800 14.62 6 4 5 15 m_ES_Vnonlocal_W 0.03500 13.46 8 5 6 11 betar_dot_Psi 0.02700 10.38 10 6 7 8 m_XC_cal_potential 0.02400 9.23 2 7 8 16 evolve_WFs_in_subspace 0.01600 6.15 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01000 3.85 6 9 10 22 m_CD_softpart 0.00800 3.08 1 10 Total cputime of ( 2118 )-th iteration 0.26000 / 458.336 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2119 48 1 2 ---- TOTAL ENERGY FOR 2119 -TH ITER= -75.716858276468 edel = -0.274254D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.872797017950 HA= 320.927201582239 XC= -24.231379302841 LO= -650.087295786391 NL= 20.618825253771 EW= 224.182992958804 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 252, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2120 48 1 3 ---- TOTAL ENERGY FOR 2120 -TH ITER= -77.672423430165 edel = -0.195557D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.705378039411 HA= 317.773581004963 XC= -24.379586669118 LO= -646.555089542076 NL= 19.600300777851 EW= 224.182992958804 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2121 48 1 4 ---- TOTAL ENERGY FOR 2121 -TH ITER= -78.206126680401 edel = -0.533703D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.216975190512 HA= 313.246338475505 XC= -24.274330203187 LO= -641.479245303752 NL= 18.901142201717 EW= 224.182992958804 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2122 48 1 5 ---- TOTAL ENERGY FOR 2122 -TH ITER= -78.440592411154 edel = -0.234466D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.360968169452 HA= 309.795709847506 XC= -23.969744644730 LO= -636.480284893000 NL= 17.669766150814 EW= 224.182992958804 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2123 48 1 6 ---- TOTAL ENERGY FOR 2123 -TH ITER= -78.473462028197 edel = -0.328696D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.326509115659 HA= 308.961773064219 XC= -23.956336659932 LO= -635.582963724902 NL= 17.594563217955 EW= 224.182992958804 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2124 48 1 7 ---- TOTAL ENERGY FOR 2124 -TH ITER= -78.519236710638 edel = -0.457747D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.317460501774 HA= 307.225111301893 XC= -23.955119985451 LO= -633.794294657487 NL= 17.504613169828 EW= 224.182992958804 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2125 48 1 8 ---- TOTAL ENERGY FOR 2125 -TH ITER= -78.534927753248 edel = -0.156910D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.264911788437 HA= 306.518470649508 XC= -23.935499642804 LO= -633.017968209266 NL= 17.452164702074 EW= 224.182992958804 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 497, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2126 48 1 9 ---- TOTAL ENERGY FOR 2126 -TH ITER= -78.579674420001 edel = -0.447467D-01 : SOLVER = SUBMAT + RMM3 KI= 30.167272528808 HA= 303.561087300044 XC= -23.897294669263 LO= -630.005651345918 NL= 17.411918807524 EW= 224.182992958804 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1039, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 2126) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03400 21.38 8 1 2 11 betar_dot_Psi 0.02700 16.98 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02600 16.35 36 3 4 8 m_XC_cal_potential 0.02300 14.47 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.81 2 5 6 10 modified_gram_schmidt 0.01100 6.92 2 6 7 22 m_CD_softpart 0.00700 4.40 1 7 8 12 energy_eigen_values 0.00500 3.14 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 2126 )-th iteration 0.15900 / 460.316 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2127 48 1 10 ---- TOTAL ENERGY FOR 2127 -TH ITER= -78.589558452753 edel = -0.988403D-02 : SOLVER = SUBMAT + RMM3 KI= 30.129150532012 HA= 302.448681294694 XC= -23.883431825184 LO= -628.866666135547 NL= 17.399714722469 EW= 224.182992958804 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 120, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2128 48 1 11 ---- TOTAL ENERGY FOR 2128 -TH ITER= -78.588020548276 edel = 0.153790D-02 : SOLVER = SUBMAT + RMM3 KI= 30.146632197342 HA= 302.904202432038 XC= -23.890373124798 LO= -629.344893620382 NL= 17.413418608718 EW= 224.182992958804 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2209, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2129 48 1 12 ---- TOTAL ENERGY FOR 2129 -TH ITER= -78.584378252263 edel = 0.364230D-02 : SOLVER = SUBMAT + RMM3 KI= 30.170543188255 HA= 302.876773803025 XC= -23.899367973403 LO= -629.347251653924 NL= 17.431931424980 EW= 224.182992958804 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3277, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2130 48 1 13 ---- TOTAL ENERGY FOR 2130 -TH ITER= -78.597582072683 edel = -0.132038D-01 : SOLVER = SUBMAT + RMM3 KI= 30.130812333842 HA= 301.492508803772 XC= -23.883416427931 LO= -627.933811287655 NL= 17.413331546485 EW= 224.182992958804 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4687, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2131 48 1 14 ---- TOTAL ENERGY FOR 2131 -TH ITER= -78.603351679233 edel = -0.576961D-02 : SOLVER = SUBMAT + RMM3 KI= 30.064843525998 HA= 299.243160902082 XC= -23.856221126413 LO= -625.620042024636 NL= 17.381914084932 EW= 224.182992958804 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4361, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2132 48 1 15 ---- TOTAL ENERGY FOR 2132 -TH ITER= -78.604667158816 edel = -0.131548D-02 : SOLVER = SUBMAT + RMM3 KI= 30.055550462148 HA= 299.352803046586 XC= -23.853614935376 LO= -625.711694640149 NL= 17.369295949170 EW= 224.182992958804 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3324, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2133 48 1 16 ---- TOTAL ENERGY FOR 2133 -TH ITER= -78.604760488716 edel = -0.933299D-04 : SOLVER = SUBMAT + RMM3 KI= 30.040242006630 HA= 299.247999035733 XC= -23.847360048754 LO= -625.591027904394 NL= 17.362393463265 EW= 224.182992958804 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1725, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2134 48 1 17 ---- TOTAL ENERGY FOR 2134 -TH ITER= -78.605092208800 edel = -0.331720D-03 : SOLVER = SUBMAT + RMM3 KI= 30.049519341656 HA= 299.556003408870 XC= -23.851867400088 LO= -625.912864583354 NL= 17.371124065312 EW= 224.182992958804 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2135 48 1 18 ---- TOTAL ENERGY FOR 2135 -TH ITER= -78.605065869952 edel = 0.263388D-04 : SOLVER = SUBMAT + RMM3 KI= 30.049919580082 HA= 299.692241459583 XC= -23.852200690455 LO= -626.050643761066 NL= 17.372624583099 EW= 224.182992958804 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2136 48 1 19 ---- TOTAL ENERGY FOR 2136 -TH ITER= -78.605056537819 edel = 0.933213D-05 : SOLVER = SUBMAT + RMM3 KI= 30.050241663664 HA= 299.730791101692 XC= -23.852168083013 LO= -626.090374440467 NL= 17.373460261500 EW= 224.182992958804 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2137 48 1 20 ---- TOTAL ENERGY FOR 2137 -TH ITER= -78.605118216538 edel = -0.616787D-04 : SOLVER = SUBMAT + RMM3 KI= 30.047146315506 HA= 299.611363109664 XC= -23.850815041187 LO= -625.967690562164 NL= 17.371885002839 EW= 224.182992958804 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2138 48 1 21 ---- TOTAL ENERGY FOR 2138 -TH ITER= -78.605129065738 edel = -0.108492D-04 : SOLVER = SUBMAT + RMM3 KI= 30.046585559985 HA= 299.579163980566 XC= -23.850607192374 LO= -625.934853376368 NL= 17.371589003648 EW= 224.182992958804 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 2138) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 19.08 8 1 2 8 m_XC_cal_potential 0.03000 17.34 2 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 16.76 36 3 4 11 betar_dot_Psi 0.02400 13.87 10 4 5 16 evolve_WFs_in_subspace 0.01500 8.67 2 5 6 10 modified_gram_schmidt 0.01300 7.51 2 6 7 22 m_CD_softpart 0.01100 6.36 1 7 8 12 energy_eigen_values 0.00600 3.47 2 8 9 23 m_CD_hardpart 0.00100 0.58 1 9 10 25 m_CD_mix_pulay 0.00100 0.58 1 10 Total cputime of ( 2138 )-th iteration 0.17300 / 462.244 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2139 48 1 22 ---- TOTAL ENERGY FOR 2139 -TH ITER= -78.605138449621 edel = -0.938388D-05 : SOLVER = SUBMAT + RMM3 KI= 30.044736006690 HA= 299.514657294808 XC= -23.849833153075 LO= -625.868228272642 NL= 17.370536715793 EW= 224.182992958804 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 2139) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03700 23.12 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02400 15.00 36 2 3 8 m_XC_cal_potential 0.02400 15.00 2 3 4 11 betar_dot_Psi 0.02400 15.00 10 4 5 16 evolve_WFs_in_subspace 0.01400 8.75 2 5 6 10 modified_gram_schmidt 0.01100 6.87 2 6 7 22 m_CD_softpart 0.00700 4.38 1 7 8 12 energy_eigen_values 0.00500 3.12 2 8 9 25 m_CD_mix_pulay 0.00100 0.62 1 9 Total cputime of ( 2139 )-th iteration 0.16000 / 462.404 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2140 48 1 23 ---- TOTAL ENERGY FOR 2140 -TH ITER= -78.605139049737 edel = -0.600117D-06 : SOLVER = SUBMAT + RMM3 KI= 30.044296083904 HA= 299.491249044491 XC= -23.849674203134 LO= -625.844535693802 NL= 17.370532759999 EW= 224.182992958804 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2141 48 1 24 ---- TOTAL ENERGY FOR 2141 -TH ITER= -78.605139042170 edel = 0.756738D-08 : SOLVER = SUBMAT + RMM3 KI= 30.044140501924 HA= 299.487022127183 XC= -23.849609742143 LO= -625.840150382850 NL= 17.370465494911 EW= 224.182992958804 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2142 48 1 25 ---- TOTAL ENERGY FOR 2142 -TH ITER= -78.605139713287 edel = -0.671117D-06 : SOLVER = SUBMAT + RMM3 KI= 30.044263900677 HA= 299.492384358574 XC= -23.849660725378 LO= -625.845661933612 NL= 17.370541727648 EW= 224.182992958804 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2143 48 1 26 ---- TOTAL ENERGY FOR 2143 -TH ITER= -78.605140320450 edel = -0.607163D-06 : SOLVER = SUBMAT + RMM3 KI= 30.044640700051 HA= 299.509157999794 XC= -23.849806385727 LO= -625.862807412787 NL= 17.370681819414 EW= 224.182992958804 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2144 48 1 27 ---- TOTAL ENERGY FOR 2144 -TH ITER= -78.605140348402 edel = -0.279512D-07 : SOLVER = SUBMAT + RMM3 KI= 30.044548607467 HA= 299.505321244512 XC= -23.849769849828 LO= -625.858881305030 NL= 17.370647995672 EW= 224.182992958804 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2145 48 1 28 ---- TOTAL ENERGY FOR 2145 -TH ITER= -78.605140375912 edel = -0.275102D-07 : SOLVER = SUBMAT + RMM3 KI= 30.044540623925 HA= 299.505980721105 XC= -23.849764969544 LO= -625.859542208291 NL= 17.370652498089 EW= 224.182992958804 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2146 48 1 29 ---- TOTAL ENERGY FOR 2146 -TH ITER= -78.605140396528 edel = -0.206164D-07 : SOLVER = SUBMAT + RMM3 KI= 30.044632237932 HA= 299.510364126115 XC= -23.849801853684 LO= -625.864019060990 NL= 17.370691195294 EW= 224.182992958804 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2147 48 1 30 ---- TOTAL ENERGY FOR 2147 -TH ITER= -78.605140412039 edel = -0.155111D-07 : SOLVER = SUBMAT + RMM3 KI= 30.044611678369 HA= 299.509605772577 XC= -23.849793338600 LO= -625.863234629192 NL= 17.370677146002 EW= 224.182992958804 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2148 48 1 31 ---- TOTAL ENERGY FOR 2148 -TH ITER= -78.605140430924 edel = -0.188849D-07 : SOLVER = SUBMAT + RMM3 KI= 30.044597915135 HA= 299.508895944135 XC= -23.849787854582 LO= -625.862511883828 NL= 17.370672489413 EW= 224.182992958804 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2149 48 1 32 ---- TOTAL ENERGY FOR 2149 -TH ITER= -78.605140425128 edel = 0.579578D-08 : SOLVER = SUBMAT + RMM3 KI= 30.044590253205 HA= 299.508793691638 XC= -23.849784991261 LO= -625.862400631111 NL= 17.370668293596 EW= 224.182992958804 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2150 48 1 33 ---- TOTAL ENERGY FOR 2150 -TH ITER= -78.605140432991 edel = -0.786292D-08 : SOLVER = SUBMAT + RMM3 KI= 30.044581161323 HA= 299.508392997919 XC= -23.849781460389 LO= -625.861989932626 NL= 17.370663841977 EW= 224.182992958804 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2151 48 1 34 ---- TOTAL ENERGY FOR 2151 -TH ITER= -78.605140433404 edel = -0.412882D-09 : SOLVER = SUBMAT + RMM3 KI= 30.044587188597 HA= 299.508667996508 XC= -23.849783829884 LO= -625.862272717037 NL= 17.370667969607 EW= 224.182992958804 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.4129D-09 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 2151 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.300611 5.409242 12.017639 0.000123 0.000000 0.001024 0.001032 !forc 2 11 9.790682 1.803081 34.438602 -0.000123 0.000000 -0.001024 0.001032 !forc 3 2 8.417036 5.409242 10.601287 0.000027 0.000000 0.001008 0.001009 !forc 4 12 5.674257 1.803081 35.854954 -0.000027 0.000000 -0.001008 0.001009 !forc 5 4 10.472017 1.803081 9.102668 0.000073 0.000000 0.000760 0.000763 !forc 6 14 3.619276 5.409242 37.353574 -0.000073 0.000000 -0.000760 0.000763 !forc 7 5 0.063587 1.803081 6.841226 0.000041 0.000000 0.000758 0.000759 !forc 8 15 -0.207773 5.409242 39.658687 -0.000041 0.000000 -0.000758 0.000759 !forc 9 3 3.811269 1.803081 9.287664 -0.000098 0.000000 0.000677 0.000684 !forc 10 13 10.280024 5.409242 37.168577 0.000098 0.000000 -0.000677 0.000684 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 41243 newldg = 13723 Ewald sum = 0.223961476587D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 2151) >> no id subroutine name time(sec) r(%) count no(2) 1 8 m_XC_cal_potential 0.03600 17.31 3 1 2 15 m_ES_Vnonlocal_W 0.03500 16.83 8 2 3 13 m_ES_WF_in_Rspace(1) 0.03200 15.38 42 3 4 11 betar_dot_Psi 0.03000 14.42 12 4 5 26 m_Force_term_drv_of_flmt 0.01700 8.17 1 5 6 10 modified_gram_schmidt 0.01500 7.21 4 6 7 16 evolve_WFs_in_subspace 0.01400 6.73 2 7 8 12 energy_eigen_values 0.01100 5.29 4 8 9 22 m_CD_softpart 0.00700 3.37 1 9 10 25 m_CD_mix_pulay 0.00100 0.48 1 10 Total cputime of ( 2151 )-th iteration 0.20800 / 464.371 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2152 48 2 1 ---- TOTAL ENERGY FOR 2152 -TH ITER= -78.605169567854 edel = -0.291344D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.041085630875 HA= 299.290389075526 XC= -23.848332223516 LO= -625.419311991590 NL= 17.369523354139 EW= 223.961476586712 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 2152) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06400 24.62 6 1 2 17 decide_correction_vector 0.05700 21.92 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 16.54 54 3 4 20 prepare_Hloc_phi 0.03800 14.62 6 4 5 15 m_ES_Vnonlocal_W 0.03600 13.85 8 5 6 8 m_XC_cal_potential 0.02300 8.85 2 6 7 11 betar_dot_Psi 0.02300 8.85 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.77 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01000 3.85 6 9 10 22 m_CD_softpart 0.00800 3.08 1 10 Total cputime of ( 2152 )-th iteration 0.26000 / 464.631 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2153 48 2 2 ---- TOTAL ENERGY FOR 2153 -TH ITER= -78.605169670772 edel = -0.102918D-06 : SOLVER = SUBMAT + PKOSUGI KI= 30.040963930441 HA= 299.280051410007 XC= -23.848291551840 LO= -625.409017722059 NL= 17.369647675966 EW= 223.961476586712 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2154 48 2 3 ---- TOTAL ENERGY FOR 2154 -TH ITER= -78.605169771659 edel = -0.100887D-06 : SOLVER = SUBMAT + RMM3 KI= 30.041017673030 HA= 299.282233061361 XC= -23.848315575415 LO= -625.411273231111 NL= 17.369691713764 EW= 223.961476586712 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 8 Subroutines ( 2154) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03700 23.42 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02700 17.09 36 2 3 8 m_XC_cal_potential 0.02400 15.19 2 3 4 11 betar_dot_Psi 0.02200 13.92 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.49 2 5 6 10 modified_gram_schmidt 0.01100 6.96 2 6 7 22 m_CD_softpart 0.00700 4.43 1 7 8 12 energy_eigen_values 0.00600 3.80 2 8 Total cputime of ( 2154 )-th iteration 0.15800 / 465.051 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2155 48 2 4 ---- TOTAL ENERGY FOR 2155 -TH ITER= -78.605169845230 edel = -0.735710D-07 : SOLVER = SUBMAT + RMM3 KI= 30.041066364900 HA= 299.284975302204 XC= -23.848332652356 LO= -625.414070515767 NL= 17.369715069077 EW= 223.961476586712 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2156 48 2 5 ---- TOTAL ENERGY FOR 2156 -TH ITER= -78.605169894745 edel = -0.495152D-07 : SOLVER = SUBMAT + RMM3 KI= 30.041146552637 HA= 299.290372916828 XC= -23.848362663480 LO= -625.419572672203 NL= 17.369769384761 EW= 223.961476586712 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2157 48 2 6 ---- TOTAL ENERGY FOR 2157 -TH ITER= -78.605169897223 edel = -0.247823D-08 : SOLVER = SUBMAT + RMM3 KI= 30.041142691689 HA= 299.290252481890 XC= -23.848359977638 LO= -625.419451095128 NL= 17.369769415251 EW= 223.961476586712 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2158 48 2 7 ---- TOTAL ENERGY FOR 2158 -TH ITER= -78.605169897559 edel = -0.335120D-09 : SOLVER = SUBMAT + RMM3 KI= 30.041144011861 HA= 299.290249893933 XC= -23.848359856319 LO= -625.419455307201 NL= 17.369774773455 EW= 223.961476586712 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.3351D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.955179379833D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 2158 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.301041 5.409242 12.021224 0.000059 0.000000 0.000953 0.000955 !forc 2 11 9.790252 1.803081 34.435017 -0.000059 0.000000 -0.000953 0.000955 !forc 3 2 8.417130 5.409242 10.604817 0.000081 0.000000 0.000927 0.000931 !forc 4 12 5.674163 1.803081 35.851425 -0.000081 0.000000 -0.000927 0.000931 !forc 5 4 10.472274 1.803081 9.105327 0.000012 0.000000 0.000766 0.000766 !forc 6 14 3.619019 5.409242 37.350915 -0.000012 0.000000 -0.000766 0.000766 !forc 7 13 10.280367 5.409242 37.166209 -0.000014 0.000000 -0.000746 0.000746 !forc 8 3 3.810926 1.803081 9.290032 0.000014 0.000000 0.000746 0.000746 !forc 9 5 0.063730 1.803081 6.843878 -0.000004 0.000000 0.000603 0.000603 !forc 10 15 -0.207916 5.409242 39.656034 0.000004 0.000000 -0.000603 0.000603 STRESS TENSOR KI 0.0041697332 -0.0000000000 0.0000103880 -0.0000000000 0.0041774606 0.0000000000 0.0000103880 0.0000000000 0.0042377484 STRESS TENSOR G1 -0.0004136631 0.0000000000 -0.0000044370 0.0000000000 -0.0004119632 0.0000000000 -0.0000044370 0.0000000000 -0.0004236402 STRESS TENSOR G2 0.0002931276 -0.0000000000 0.0000029419 -0.0000000000 0.0002930128 -0.0000000000 0.0000029419 -0.0000000000 0.0002991572 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014098524 0.0000000000 -0.0000000000 0.0000000000 -0.0014098524 0.0000000000 -0.0000000000 0.0000000000 -0.0014098524 STRESS TENSOR XC -0.0015303879 0.0000000000 -0.0000014952 0.0000000000 -0.0015288028 0.0000000000 -0.0000014952 0.0000000000 -0.0015343353 STRESS TENSOR LO -0.1266562085 0.0000000000 0.0014493346 0.0000000000 -0.1285377447 0.0000000000 0.0014493346 0.0000000000 0.1223170130 STRESS TENSOR HA 0.0612061562 -0.0000000000 -0.0005425849 -0.0000000000 0.0619927019 -0.0000000000 -0.0005425849 -0.0000000000 -0.0605087694 STRESS TENSOR NL 0.0051032819 -0.0000000000 -0.0000512137 -0.0000000000 0.0051060133 0.0000000000 -0.0000512137 0.0000000000 0.0050726152 STRESS TENSOR EW 0.0577093241 -0.0000000000 -0.0008632195 -0.0000000000 0.0587867801 -0.0000000000 -0.0008632195 -0.0000000000 -0.0695847375 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000018991 0.0000000000 0.0000012094 0.0000000000 -0.0000035916 0.0000000000 0.0000012094 0.0000000000 -0.0000004655 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000018991 0.0000000000 0.0000012094 0.0000000000 -0.0000035916 0.0000000000 0.0000012094 0.0000000000 -0.0000004655 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.30104077 5.40924192 12.02122425 0.3047567 0.7500000 0.2588077 !ion 2 8.41713010 5.40924192 10.60481681 0.5935939 0.7500000 0.2286185 !ion 3 3.81092629 1.80308064 9.29003241 0.2697323 0.2500000 0.2000393 !ion 4 10.47227362 1.80308064 9.10532658 0.7376364 0.2500000 0.1965066 !ion 5 0.06372978 1.80308064 6.84387839 0.0059676 0.2500000 0.1471861 !ion 6 6.98593027 1.80308064 6.16197128 0.4920877 0.2500000 0.1329779 !ion 7 0.00467704 5.40924192 4.20068139 0.0012436 0.7500000 0.0903386 !ion 8 7.13139576 5.40924192 3.59288583 0.5017467 0.7500000 0.0777377 !ion 9 3.37043781 5.40924192 1.28258059 0.2370448 0.7500000 0.0278051 !ion 10 10.87511779 5.40924192 1.26267637 0.7642269 0.7500000 0.0278721 !ion 11 9.79025218 1.80308064 34.43501733 0.6952433 0.2500000 0.7411923 !ion 12 5.67416285 1.80308064 35.85142477 0.4064061 0.2500000 0.7713815 !ion 13 10.28036666 5.40924192 37.16620917 0.7302677 0.7500000 0.7999607 !ion 14 3.61901933 5.40924192 37.35091500 0.2623636 0.7500000 0.8034934 !ion 15 -0.20791597 5.40924192 39.65603419 -0.0059676 0.7500000 0.8528139 !ion 16 7.10536268 5.40924192 40.29427030 0.5079123 0.7500000 0.8670221 !ion 17 -0.14886323 1.80308064 42.29923119 -0.0012436 0.2500000 0.9096614 !ion 18 6.95989719 1.80308064 42.86335575 0.4982533 0.2500000 0.9222623 !ion 19 10.72085514 1.80308064 45.17366099 0.7629552 0.2500000 0.9721949 !ion 20 3.21617516 1.80308064 45.19356521 0.2357731 0.2500000 0.9721279 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.04994002 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.002757 0.013583 0.020659 0.067858 0.079268 0.095594 ik = 2 0.026645 0.039513 0.046112 0.095270 0.096505 0.126503 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.03300 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 36 3 4 11 betar_dot_Psi 0.02500 10 4 5 26 m_Force_term_drv_of_flmt 0.01700 1 5 6 16 evolve_WFs_in_subspace 0.01500 2 6 7 10 modified_gram_schmidt 0.01200 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00600 2 9 10 28 m_Force_term_Elocal_and_Epc 0.00100 1 10 11 30 m_CD_wd_chgq 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.304757 0.750000 0.258808 4.3010 5.4092 12.0212 1 1 1 !** 2 0.593594 0.750000 0.228618 8.4171 5.4092 10.6048 1 1 1 !** 3 0.269732 0.250000 0.200039 3.8109 1.8031 9.2900 1 1 1 !** 4 0.737636 0.250000 0.196507 10.4723 1.8031 9.1053 1 1 1 !** 5 0.005968 0.250000 0.147186 0.0637 1.8031 6.8439 1 1 1 !** 6 0.492088 0.250000 0.132978 6.9859 1.8031 6.1620 1 1 1 !** 7 0.001244 0.750000 0.090339 0.0047 5.4092 4.2007 1 1 1 !** 8 0.501747 0.750000 0.077738 7.1314 5.4092 3.5929 1 1 1 !** 9 0.237045 0.750000 0.027805 3.3704 5.4092 1.2826 1 1 1 !** 10 0.764227 0.750000 0.027872 10.8751 5.4092 1.2627 1 1 1 !** 11 0.695243 0.250000 0.741192 9.7903 1.8031 34.4350 1 1 1 !** 12 0.406406 0.250000 0.771382 5.6742 1.8031 35.8514 1 1 1 !** 13 0.730268 0.750000 0.799961 10.2804 5.4092 37.1662 1 1 1 !** 14 0.262364 0.750000 0.803493 3.6190 5.4092 37.3509 1 1 1 !** 15 -0.005968 0.750000 0.852814 -0.2079 5.4092 39.6560 1 1 1 !** 16 0.507912 0.750000 0.867022 7.1054 5.4092 40.2943 1 1 1 !** 17 -0.001244 0.250000 0.909661 -0.1489 1.8031 42.2992 1 1 1 !** 18 0.498253 0.250000 0.922262 6.9599 1.8031 42.8634 1 1 1 !** 19 0.762955 0.250000 0.972195 10.7209 1.8031 45.1737 1 1 1 !** 20 0.235773 0.250000 0.972128 3.2162 1.8031 45.1936 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2354791426 0.0000000000 -0.0436710014 b_vector -0.0000000000 7.2123225614 -0.0000000000 c_vector -0.1441861924 0.0000000000 46.4999125812 -- stress tensor obtained from iteration_unit_cell 48 -- 0.0000018991 0.0000000000 0.0000012094 0.0000000000 -0.0000035916 0.0000000000 0.0000012094 0.0000000000 -0.0000004655 -- current cps and pos -- 4.3010407721 5.4092419210 12.0212242541 0.3047566730 0.7500000000 0.2588076539 8.4171301011 5.4092419210 10.6048168071 0.5935939104 0.7500000000 0.2286184867 3.8109262915 1.8030806403 9.2900324056 0.2697323472 0.2500000000 0.2000393414 10.4722736203 1.8030806403 9.1053265794 0.7376363700 0.2500000000 0.1965066038 0.0637297793 1.8030806403 6.8438783881 0.0059676233 0.2500000000 0.1471860617 6.9859302738 1.8030806403 6.1619712804 0.4920876763 0.2500000000 0.1329779111 0.0046770415 5.4092419210 4.2006813876 0.0012435560 0.7500000000 0.0903385719 7.1313957561 5.4092419210 3.5928858252 0.5017466846 0.7500000000 0.0777377291 3.3704378141 5.4092419210 1.2825805852 0.2370448430 0.7500000000 0.0278050538 10.8751177888 5.4092419210 1.2626763747 0.7642269329 0.7500000000 0.0278721154 9.7902521782 1.8030806403 34.4350173257 0.6952433270 0.2500000000 0.7411923461 5.6741628492 1.8030806403 35.8514247727 0.4064060896 0.2500000000 0.7713815133 10.2803666588 5.4092419210 37.1662091742 0.7302676528 0.7500000000 0.7999606586 3.6190193300 5.4092419210 37.3509150003 0.2623636300 0.7500000000 0.8034933962 -0.2079159717 5.4092419210 39.6560341931 -0.0059676233 0.7500000000 0.8528139383 7.1053626765 5.4092419210 40.2942702994 0.5079123237 0.7500000000 0.8670220889 -0.1488632338 1.8030806403 42.2992311936 -0.0012435560 0.2500000000 0.9096614281 6.9598971941 1.8030806403 42.8633557546 0.4982533154 0.2500000000 0.9222622709 10.7208551362 1.8030806403 45.1736609945 0.7629551570 0.2500000000 0.9721949462 3.2161751615 1.8030806403 45.1935652051 0.2357730671 0.2500000000 0.9721278846 -- max. stress : 0.0000035916 -- -- force acting on the unit cell -- a_vector 0.0000269816 -0.0000000000 0.0000172363 b_vector -0.0000000000 -0.0000259035 0.0000000000 c_vector 0.0000559618 -0.0000000000 -0.0000218222 !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0009030072 -0.0000000000 0.0010936235 b_vector -0.0000000000 -0.0013820054 0.0000000000 c_vector 0.0035527891 0.0000000000 -0.0044108606 max: 0.0044108606 -- new lattice -- a_vector 14.2363821498 0.0000000000 -0.0425773780 b_vector -0.0000000000 7.2109405560 -0.0000000000 c_vector -0.1406334032 0.0000000000 46.4955017206 -- new cps and pos -- 4.3022354586 5.4082054170 12.0204159786 0.3047566730 0.7500000000 0.2588076539 8.4184783539 5.4082054170 10.6044575710 0.5935939104 0.7500000000 0.2286184867 3.8118805594 1.8027351390 9.2894450456 0.2697323472 0.2500000000 0.2000393414 10.4736378578 1.8027351390 9.1052665126 0.7376363700 0.2500000000 0.1965066038 0.0642580892 1.8027351390 6.8432356972 0.0059676233 0.2500000000 0.1471860617 6.9868470750 1.8027351390 6.1619228920 0.4920876763 0.2500000000 0.1329779111 0.0049991183 5.4082054170 4.2002842767 0.0012435560 0.7500000000 0.0903385719 7.1321250228 5.4082054170 3.5930916569 0.5017466846 0.7500000000 0.0777377291 3.3707506528 5.4082054170 1.2827171788 0.2370448430 0.7500000000 0.0278050538 10.8759069150 5.4082054170 1.2633892111 0.7642269329 0.7500000000 0.0278721154 9.7935132880 1.8027351390 34.4325083640 0.6952433270 0.2500000000 0.7411923461 5.6772703927 1.8027351390 35.8484667716 0.4064060896 0.2500000000 0.7713815133 10.2838681872 5.4082054170 37.1634792971 0.7302676528 0.7500000000 0.7999606586 3.6221108888 5.4082054170 37.3476578300 0.2623636300 0.7500000000 0.8034933962 -0.2048914924 5.4082054170 39.6522660234 -0.0059676233 0.7500000000 0.8528139383 7.1089016716 5.4082054170 40.2910014506 0.5079123237 0.7500000000 0.8670220889 -0.1456325216 1.8027351390 42.2952174439 -0.0012435560 0.2500000000 0.9096614281 6.9636237238 1.8027351390 42.8598326858 0.4982533154 0.2500000000 0.9222622709 10.7249980938 1.8027351390 45.1702071638 0.7629551570 0.2500000000 0.9721949462 3.2198418316 1.8027351390 45.1895351315 0.2357730671 0.2500000000 0.9721278846 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4414 -0.0000 0.0004 14.2364 -0.0000 -0.1406 0.0000 0.8713 0.0000 0.0000 7.2109 0.0000 0.0013 -0.0000 0.1351 -0.0426 -0.0000 46.4955 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.23645 a2= 7.21094 a3= 46.49571 a.u. a = 90.00000 b = 90.34466 g = 90.00000 deg. axis angle 18.82128 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4414 -0.0000 0.0004 14.2364 -0.0000 -0.1406 0.0000 0.8713 0.0000 0.0000 7.2109 0.0000 0.0013 -0.0000 0.1351 -0.0426 -0.0000 46.4955 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.302235459 5.408205417 12.020415979 0.000000000 2 8.418478354 5.408205417 10.604457571 0.000000000 3 3.811880559 1.802735139 9.289445046 0.000000000 4 10.473637858 1.802735139 9.105266513 0.000000000 5 0.064258089 1.802735139 6.843235697 0.000000000 6 6.986847075 1.802735139 6.161922892 0.000000000 7 0.004999118 5.408205417 4.200284277 0.000000000 8 7.132125023 5.408205417 3.593091657 0.000000000 9 3.370750653 5.408205417 1.282717179 0.000000000 10 10.875906915 5.408205417 1.263389211 0.000000000 11 9.793513288 1.802735139 34.432508364 0.000000000 12 5.677270393 1.802735139 35.848466772 0.000000000 13 10.283868187 5.408205417 37.163479297 0.000000000 14 3.622110889 5.408205417 37.347657830 0.000000000 15 -0.204891492 5.408205417 39.652266023 0.000000000 16 7.108901672 5.408205417 40.291001451 0.000000000 17 -0.145632522 1.802735139 42.295217444 0.000000000 18 6.963623724 1.802735139 42.859832686 0.000000000 19 10.724998094 1.802735139 45.170207164 0.000000000 20 3.219841832 1.802735139 45.189535131 0.000000000 === Symmetrized internal coordinates === 1 0.304756673 0.750000000 0.258807654 2 0.593593910 0.750000000 0.228618487 3 0.269732347 0.250000000 0.200039341 4 0.737636370 0.250000000 0.196506604 5 0.005967623 0.250000000 0.147186062 6 0.492087676 0.250000000 0.132977911 7 0.001243556 0.750000000 0.090338572 8 0.501746685 0.750000000 0.077737729 9 0.237044843 0.750000000 0.027805054 10 0.764226933 0.750000000 0.027872115 11 0.695243327 0.250000000 0.741192346 12 0.406406090 0.250000000 0.771381513 13 0.730267653 0.750000000 0.799960659 14 0.262363630 0.750000000 0.803493396 15 -0.005967623 0.750000000 0.852813938 16 0.507912324 0.750000000 0.867022089 17 -0.001243556 0.250000000 0.909661428 18 0.498253315 0.250000000 0.922262271 19 0.762955157 0.250000000 0.972194946 20 0.235773067 0.250000000 0.972127885 === Lattice parameters === a ,b ,c = 14.23644582 7.21094056 46.49571440 Bohr alpha,beta,gamma = 90.00000000 90.34465663 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 3.6055 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 3.6055 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 -0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 60 KNXP,KNYP,KNZP = 19 10 60 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 60 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5179 41231 41231 !pwBS kgp_reduced = 41231 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 41231 !kgp = 41231 !kgp_reduced = 41231 !|| ista_kngp, iend_kngp = 1, 2062, mp_kngp = 2062, kngp = 41231 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 632 n_rGpv = 19 10 60 mmdim = 38 20 120 !pwBS: g_list size = 38 20 120 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 59085312 82585088 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 78241280 61417280 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1101 -0.3268 0.0672 -0.2500 -0.3750 0.5000 0.5000 2 -0.1101 -0.1089 0.0672 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5186 5186 6457 !# JJT(=sum(iba)) = 10325 MEAN GRV = 3.99979450 !# pwbs kg_gamma = 0 ! iba( 1) = 5139, nbase( 5139, 1) = 6457 ! iba( 2) = 5186, nbase( 5186, 2) = 5865 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2062, mp_kgpm = 2062, kgpm = 41231 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5139 <> !|| ik = 2 iba( 2) = 5186 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002000374066 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2000374066D-02 alf = 2.166667 aamin = 13.000000 ! kg = 41231 newldg = 13719 Ewald sum = 0.223966912976D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 14 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.88100 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 15 m_ES_Vnonlocal_W 0.03300 8 3 4 13 m_ES_WF_in_Rspace(1) 0.03200 42 4 5 11 betar_dot_Psi 0.03100 12 5 6 2 m_PP_vanderbilt_type 0.01700 2 6 7 26 m_Force_term_drv_of_flmt 0.01700 1 7 8 16 evolve_WFs_in_subspace 0.01500 2 8 9 10 modified_gram_schmidt 0.01400 4 9 10 12 energy_eigen_values 0.01100 4 10 11 4 m_PP_local_part 0.01100 1 11 12 22 m_CD_softpart 0.00700 1 12 13 28 m_Force_term_Elocal_and_Epc 0.00100 1 13 14 30 m_CD_wd_chgq 0.00100 1 14 <> ---- iteration(total, unitcell, ionic, elelctronic) = 2159 49 1 1 ---- TOTAL ENERGY FOR 2159 -TH ITER= -47.073787531705 edel = 0.315314D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.284205684535 HA= 222.786691316196 XC= -21.773549110026 LO= -540.619848431289 NL= 17.282181584543 EW= 223.966912975761 PC= 0.000000000000 EN= -0.000381551426 PHYSICALLY CORRECT ENERGY = -47.073596755992 ### Warning(4202): Number of <> = 1575, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 2159) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.14 6 1 2 17 decide_correction_vector 0.05600 21.37 6 2 3 15 m_ES_Vnonlocal_W 0.04300 16.41 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04100 15.65 54 4 5 20 prepare_Hloc_phi 0.04000 15.27 6 5 6 11 betar_dot_Psi 0.03000 11.45 10 6 7 8 m_XC_cal_potential 0.02400 9.16 2 7 8 16 evolve_WFs_in_subspace 0.01200 4.58 2 8 9 22 m_CD_softpart 0.00700 2.67 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.29 6 10 Total cputime of ( 2159 )-th iteration 0.26200 / 467.031 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2160 49 1 2 ---- TOTAL ENERGY FOR 2160 -TH ITER= -76.343891424003 edel = -0.292701D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.735384968397 HA= 314.035478800907 XC= -24.293789497375 LO= -643.595227471658 NL= 20.807348799965 EW= 223.966912975761 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 410, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 2160) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06600 24.09 6 1 2 17 decide_correction_vector 0.05900 21.53 6 2 3 15 m_ES_Vnonlocal_W 0.04500 16.42 8 3 4 13 m_ES_WF_in_Rspace(1) 0.03900 14.23 54 4 5 20 prepare_Hloc_phi 0.03900 14.23 6 5 6 11 betar_dot_Psi 0.03100 11.31 10 6 7 8 m_XC_cal_potential 0.02400 8.76 2 7 8 16 evolve_WFs_in_subspace 0.01300 4.74 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01000 3.65 6 9 10 22 m_CD_softpart 0.00800 2.92 1 10 Total cputime of ( 2160 )-th iteration 0.27400 / 467.305 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2161 49 1 3 ---- TOTAL ENERGY FOR 2161 -TH ITER= -77.793239340877 edel = -0.144935D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.702217812599 HA= 315.798334489832 XC= -24.407495912737 LO= -644.554222565044 NL= 19.701013858712 EW= 223.966912975761 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 46, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 2161) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.31 6 1 2 17 decide_correction_vector 0.05600 21.54 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04700 18.08 54 3 4 15 m_ES_Vnonlocal_W 0.04100 15.77 8 4 5 20 prepare_Hloc_phi 0.04000 15.38 6 5 6 11 betar_dot_Psi 0.03100 11.92 10 6 7 8 m_XC_cal_potential 0.02200 8.46 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.38 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00800 3.08 6 9 10 22 m_CD_softpart 0.00800 3.08 1 10 Total cputime of ( 2161 )-th iteration 0.26000 / 467.566 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2162 49 1 4 ---- TOTAL ENERGY FOR 2162 -TH ITER= -78.162187838782 edel = -0.368948D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.238169587170 HA= 314.198506651562 XC= -24.287205697893 LO= -642.202603896297 NL= 18.924032540915 EW= 223.966912975761 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2163 49 1 5 ---- TOTAL ENERGY FOR 2163 -TH ITER= -78.430960489596 edel = -0.268773D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.333491729449 HA= 309.852328138588 XC= -23.962243198977 LO= -636.271519330734 NL= 17.650069196318 EW= 223.966912975761 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2164 49 1 6 ---- TOTAL ENERGY FOR 2164 -TH ITER= -78.457672578556 edel = -0.267121D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.371134253946 HA= 309.380889774312 XC= -23.973166034447 LO= -635.843931686511 NL= 17.640488138383 EW= 223.966912975761 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2165 49 1 7 ---- TOTAL ENERGY FOR 2165 -TH ITER= -78.518411199261 edel = -0.607386D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.305500104292 HA= 307.066841782872 XC= -23.950592384301 LO= -633.410357933122 NL= 17.503284255237 EW= 223.966912975761 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2166 49 1 8 ---- TOTAL ENERGY FOR 2166 -TH ITER= -78.553511682803 edel = -0.351005D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.199311928666 HA= 305.253236201608 XC= -23.911629083386 LO= -631.477277992502 NL= 17.415934287051 EW= 223.966912975761 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 632, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2167 49 1 9 ---- TOTAL ENERGY FOR 2167 -TH ITER= -78.591737416072 edel = -0.382257D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.138410307132 HA= 302.119362491866 XC= -23.888061754147 LO= -628.332669915469 NL= 17.404308478785 EW= 223.966912975761 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2218, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2168 49 1 10 ---- TOTAL ENERGY FOR 2168 -TH ITER= -78.599451087241 edel = -0.771367D-02 : SOLVER = SUBMAT + PKOSUGI KI= 30.115482210159 HA= 300.908792966146 XC= -23.879251081092 LO= -627.111497356886 NL= 17.400109198670 EW= 223.966912975761 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3280, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2169 49 1 11 ---- TOTAL ENERGY FOR 2169 -TH ITER= -78.601101204990 edel = -0.165012D-02 : SOLVER = SUBMAT + RMM3 KI= 30.115079457580 HA= 300.728785621800 XC= -23.877815927035 LO= -626.943448965651 NL= 17.409385632556 EW= 223.966912975761 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3789, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 2169) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 24.84 8 1 2 11 betar_dot_Psi 0.03000 18.63 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 18.01 36 3 4 8 m_XC_cal_potential 0.02300 14.29 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.07 2 5 6 22 m_CD_softpart 0.00700 4.35 1 6 7 12 energy_eigen_values 0.00600 3.73 2 7 8 10 modified_gram_schmidt 0.00400 2.48 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 2169 )-th iteration 0.16100 / 469.553 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2170 49 1 12 ---- TOTAL ENERGY FOR 2170 -TH ITER= -78.603266943071 edel = -0.216574D-02 : SOLVER = SUBMAT + RMM3 KI= 30.088429689810 HA= 300.263330937614 XC= -23.866920276137 LO= -626.443963780374 NL= 17.388943510255 EW= 223.966912975761 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4820, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2171 49 1 13 ---- TOTAL ENERGY FOR 2171 -TH ITER= -78.604399986123 edel = -0.113304D-02 : SOLVER = SUBMAT + RMM3 KI= 30.071388000708 HA= 299.924385686280 XC= -23.859324461545 LO= -626.092022871052 NL= 17.384260683725 EW= 223.966912975761 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3255, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2172 49 1 14 ---- TOTAL ENERGY FOR 2172 -TH ITER= -78.604969477919 edel = -0.569492D-03 : SOLVER = SUBMAT + RMM3 KI= 30.055264853208 HA= 299.527146516278 XC= -23.853944318236 LO= -625.672065602785 NL= 17.371716097855 EW= 223.966912975761 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1444, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2173 49 1 15 ---- TOTAL ENERGY FOR 2173 -TH ITER= -78.605067756664 edel = -0.982787D-04 : SOLVER = SUBMAT + RMM3 KI= 30.037915938064 HA= 299.284970165785 XC= -23.847598740301 LO= -625.410227140158 NL= 17.362959044185 EW= 223.966912975761 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2174 49 1 16 ---- TOTAL ENERGY FOR 2174 -TH ITER= -78.605145580625 edel = -0.778240D-04 : SOLVER = SUBMAT + RMM3 KI= 30.043753276313 HA= 299.317763005304 XC= -23.849665506639 LO= -625.454669258012 NL= 17.370759926647 EW= 223.966912975761 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2175 49 1 17 ---- TOTAL ENERGY FOR 2175 -TH ITER= -78.605167486451 edel = -0.219058D-04 : SOLVER = SUBMAT + RMM3 KI= 30.042692421586 HA= 299.267246245235 XC= -23.849145698270 LO= -625.402231543987 NL= 17.369358113225 EW= 223.966912975761 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2176 49 1 18 ---- TOTAL ENERGY FOR 2176 -TH ITER= -78.605176949567 edel = -0.946312D-05 : SOLVER = SUBMAT + RMM3 KI= 30.045538304709 HA= 299.325607195137 XC= -23.850169043965 LO= -625.464261568119 NL= 17.371195186909 EW= 223.966912975761 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2177 49 1 19 ---- TOTAL ENERGY FOR 2177 -TH ITER= -78.605179921993 edel = -0.297243D-05 : SOLVER = SUBMAT + RMM3 KI= 30.044744125855 HA= 299.286421391570 XC= -23.849781877843 LO= -625.424100143029 NL= 17.370623605693 EW= 223.966912975761 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2178 49 1 20 ---- TOTAL ENERGY FOR 2178 -TH ITER= -78.605182260323 edel = -0.233833D-05 : SOLVER = SUBMAT + RMM3 KI= 30.044692670350 HA= 299.298473531204 XC= -23.849790444605 LO= -625.436188698209 NL= 17.370717705174 EW= 223.966912975761 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2179 49 1 21 ---- TOTAL ENERGY FOR 2179 -TH ITER= -78.605182717752 edel = -0.457429D-06 : SOLVER = SUBMAT + RMM3 KI= 30.044242954041 HA= 299.295277675480 XC= -23.849610014475 LO= -625.432437216971 NL= 17.370430908411 EW= 223.966912975761 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2180 49 1 22 ---- TOTAL ENERGY FOR 2180 -TH ITER= -78.605182958568 edel = -0.240815D-06 : SOLVER = SUBMAT + RMM3 KI= 30.044165300282 HA= 299.299410930348 XC= -23.849580916608 LO= -625.436429942157 NL= 17.370338693807 EW= 223.966912975761 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2181 49 1 23 ---- TOTAL ENERGY FOR 2181 -TH ITER= -78.605183032999 edel = -0.744319D-07 : SOLVER = SUBMAT + RMM3 KI= 30.044085278740 HA= 299.299015646818 XC= -23.849548237431 LO= -625.435952858059 NL= 17.370304161171 EW= 223.966912975761 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2182 49 1 24 ---- TOTAL ENERGY FOR 2182 -TH ITER= -78.605183113827 edel = -0.808279D-07 : SOLVER = SUBMAT + RMM3 KI= 30.044084890063 HA= 299.297946529847 XC= -23.849549886853 LO= -625.434883229877 NL= 17.370305607233 EW= 223.966912975761 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2183 49 1 25 ---- TOTAL ENERGY FOR 2183 -TH ITER= -78.605183143687 edel = -0.298592D-07 : SOLVER = SUBMAT + RMM3 KI= 30.044064890239 HA= 299.297354397444 XC= -23.849541103796 LO= -625.434276365959 NL= 17.370302062623 EW= 223.966912975761 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2184 49 1 26 ---- TOTAL ENERGY FOR 2184 -TH ITER= -78.605183161700 edel = -0.180138D-07 : SOLVER = SUBMAT + RMM3 KI= 30.044070671330 HA= 299.297430951708 XC= -23.849543689238 LO= -625.434366101270 NL= 17.370312030009 EW= 223.966912975761 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2185 49 1 27 ---- TOTAL ENERGY FOR 2185 -TH ITER= -78.605183163149 edel = -0.144858D-08 : SOLVER = SUBMAT + RMM3 KI= 30.044074865364 HA= 299.297662950712 XC= -23.849544840449 LO= -625.434605646581 NL= 17.370316532044 EW= 223.966912975761 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1449D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.996386307342D-03 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 2185 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.302235 5.408205 12.020416 0.000053 0.000000 0.000995 0.000996 !forc 2 11 9.793513 1.802735 34.432508 -0.000053 0.000000 -0.000995 0.000996 !forc 3 2 8.418478 5.408205 10.604458 0.000036 0.000000 0.000954 0.000955 !forc 4 12 5.677270 1.802735 35.848467 -0.000036 0.000000 -0.000954 0.000955 !forc 5 4 10.473638 1.802735 9.105267 0.000030 0.000000 0.000748 0.000749 !forc 6 14 3.622111 5.408205 37.347658 -0.000030 0.000000 -0.000748 0.000749 !forc 7 13 10.283868 5.408205 37.163479 0.000025 0.000000 -0.000726 0.000727 !forc 8 3 3.811881 1.802735 9.289445 -0.000025 0.000000 0.000726 0.000727 !forc 9 5 0.064258 1.802735 6.843236 0.000025 0.000000 0.000656 0.000656 !forc 10 15 -0.204891 5.408205 39.652266 -0.000025 0.000000 -0.000656 0.000656 STRESS TENSOR KI 0.0041707878 0.0000000000 0.0000102542 0.0000000000 0.0041790666 -0.0000000000 0.0000102542 -0.0000000000 0.0042391176 STRESS TENSOR G1 -0.0004137438 -0.0000000000 -0.0000044371 -0.0000000000 -0.0004120339 -0.0000000000 -0.0000044371 -0.0000000000 -0.0004237218 STRESS TENSOR G2 0.0002931890 0.0000000000 0.0000029425 0.0000000000 0.0002930661 0.0000000000 0.0000029425 0.0000000000 0.0002992184 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014102503 -0.0000000000 0.0000000000 -0.0000000000 -0.0014102503 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014102503 STRESS TENSOR XC -0.0015308051 -0.0000000000 -0.0000014946 -0.0000000000 -0.0015292181 -0.0000000000 -0.0000014946 -0.0000000000 -0.0015347538 STRESS TENSOR LO -0.1266861235 -0.0000000000 0.0014313957 -0.0000000000 -0.1285722139 -0.0000000000 0.0014313957 -0.0000000000 0.1223486126 STRESS TENSOR HA 0.0612208725 0.0000000000 -0.0005335040 0.0000000000 0.0620085566 0.0000000000 -0.0005335040 0.0000000000 -0.0605240581 STRESS TENSOR NL 0.0051045517 0.0000000000 -0.0000513615 0.0000000000 0.0051077040 -0.0000000000 -0.0000513615 -0.0000000000 0.0050740045 STRESS TENSOR EW 0.0577225783 0.0000000000 -0.0008543291 0.0000000000 0.0588033767 0.0000000000 -0.0008543291 0.0000000000 -0.0696030057 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000018617 -0.0000000000 0.0000009608 -0.0000000000 -0.0000027282 0.0000000000 0.0000009608 0.0000000000 -0.0000000829 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000018617 -0.0000000000 0.0000009608 -0.0000000000 -0.0000027282 0.0000000000 0.0000009608 0.0000000000 -0.0000000829 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.30223546 5.40820542 12.02041598 0.3047567 0.7500000 0.2588077 !ion 2 8.41847835 5.40820542 10.60445757 0.5935939 0.7500000 0.2286185 !ion 3 3.81188056 1.80273514 9.28944505 0.2697323 0.2500000 0.2000393 !ion 4 10.47363786 1.80273514 9.10526651 0.7376364 0.2500000 0.1965066 !ion 5 0.06425809 1.80273514 6.84323570 0.0059676 0.2500000 0.1471861 !ion 6 6.98684707 1.80273514 6.16192289 0.4920877 0.2500000 0.1329779 !ion 7 0.00499912 5.40820542 4.20028428 0.0012436 0.7500000 0.0903386 !ion 8 7.13212502 5.40820542 3.59309166 0.5017467 0.7500000 0.0777377 !ion 9 3.37075065 5.40820542 1.28271718 0.2370448 0.7500000 0.0278051 !ion 10 10.87590691 5.40820542 1.26338921 0.7642269 0.7500000 0.0278721 !ion 11 9.79351329 1.80273514 34.43250836 0.6952433 0.2500000 0.7411923 !ion 12 5.67727039 1.80273514 35.84846677 0.4064061 0.2500000 0.7713815 !ion 13 10.28386819 5.40820542 37.16347930 0.7302677 0.7500000 0.7999607 !ion 14 3.62211089 5.40820542 37.34765783 0.2623636 0.7500000 0.8034934 !ion 15 -0.20489149 5.40820542 39.65226602 -0.0059676 0.7500000 0.8528139 !ion 16 7.10890167 5.40820542 40.29100145 0.5079123 0.7500000 0.8670221 !ion 17 -0.14563252 1.80273514 42.29521744 -0.0012436 0.2500000 0.9096614 !ion 18 6.96362372 1.80273514 42.85983269 0.4982533 0.2500000 0.9222623 !ion 19 10.72499809 1.80273514 45.17020716 0.7629552 0.2500000 0.9721949 !ion 20 3.21984183 1.80273514 45.18953513 0.2357731 0.2500000 0.9721279 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05060991 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.002788 0.013644 0.020715 0.067894 0.079301 0.095647 ik = 2 0.026693 0.039578 0.046174 0.095341 0.096582 0.126648 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.04200 8 2 3 11 betar_dot_Psi 0.03200 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02500 36 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01300 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00400 2 8 9 10 modified_gram_schmidt 0.00400 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 30 m_CD_wd_chgq 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.304757 0.750000 0.258808 4.3022 5.4082 12.0204 1 1 1 !** 2 0.593594 0.750000 0.228618 8.4185 5.4082 10.6045 1 1 1 !** 3 0.269732 0.250000 0.200039 3.8119 1.8027 9.2894 1 1 1 !** 4 0.737636 0.250000 0.196507 10.4736 1.8027 9.1053 1 1 1 !** 5 0.005968 0.250000 0.147186 0.0643 1.8027 6.8432 1 1 1 !** 6 0.492088 0.250000 0.132978 6.9868 1.8027 6.1619 1 1 1 !** 7 0.001244 0.750000 0.090339 0.0050 5.4082 4.2003 1 1 1 !** 8 0.501747 0.750000 0.077738 7.1321 5.4082 3.5931 1 1 1 !** 9 0.237045 0.750000 0.027805 3.3708 5.4082 1.2827 1 1 1 !** 10 0.764227 0.750000 0.027872 10.8759 5.4082 1.2634 1 1 1 !** 11 0.695243 0.250000 0.741192 9.7935 1.8027 34.4325 1 1 1 !** 12 0.406406 0.250000 0.771382 5.6773 1.8027 35.8485 1 1 1 !** 13 0.730268 0.750000 0.799961 10.2839 5.4082 37.1635 1 1 1 !** 14 0.262364 0.750000 0.803493 3.6221 5.4082 37.3477 1 1 1 !** 15 -0.005968 0.750000 0.852814 -0.2049 5.4082 39.6523 1 1 1 !** 16 0.507912 0.750000 0.867022 7.1089 5.4082 40.2910 1 1 1 !** 17 -0.001244 0.250000 0.909661 -0.1456 1.8027 42.2952 1 1 1 !** 18 0.498253 0.250000 0.922262 6.9636 1.8027 42.8598 1 1 1 !** 19 0.762955 0.250000 0.972195 10.7250 1.8027 45.1702 1 1 1 !** 20 0.235773 0.250000 0.972128 3.2198 1.8027 45.1895 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2363821498 0.0000000000 -0.0425773780 b_vector -0.0000000000 7.2109405560 -0.0000000000 c_vector -0.1406334032 0.0000000000 46.4955017206 -- stress tensor obtained from iteration_unit_cell 49 -- 0.0000018617 -0.0000000000 0.0000009608 -0.0000000000 -0.0000027282 0.0000000000 0.0000009608 0.0000000000 -0.0000000829 -- current cps and pos -- 4.3022354586 5.4082054170 12.0204159786 0.3047566730 0.7500000000 0.2588076539 8.4184783539 5.4082054170 10.6044575710 0.5935939104 0.7500000000 0.2286184867 3.8118805594 1.8027351390 9.2894450456 0.2697323472 0.2500000000 0.2000393414 10.4736378578 1.8027351390 9.1052665126 0.7376363700 0.2500000000 0.1965066038 0.0642580892 1.8027351390 6.8432356972 0.0059676233 0.2500000000 0.1471860617 6.9868470750 1.8027351390 6.1619228920 0.4920876763 0.2500000000 0.1329779111 0.0049991183 5.4082054170 4.2002842767 0.0012435560 0.7500000000 0.0903385719 7.1321250228 5.4082054170 3.5930916569 0.5017466846 0.7500000000 0.0777377291 3.3707506528 5.4082054170 1.2827171788 0.2370448430 0.7500000000 0.0278050538 10.8759069150 5.4082054170 1.2633892111 0.7642269329 0.7500000000 0.0278721154 9.7935132880 1.8027351390 34.4325083640 0.6952433270 0.2500000000 0.7411923461 5.6772703927 1.8027351390 35.8484667716 0.4064060896 0.2500000000 0.7713815133 10.2838681872 5.4082054170 37.1634792971 0.7302676528 0.7500000000 0.7999606586 3.6221108888 5.4082054170 37.3476578300 0.2623636300 0.7500000000 0.8034933962 -0.2048914924 5.4082054170 39.6522660234 -0.0059676233 0.7500000000 0.8528139383 7.1089016716 5.4082054170 40.2910014506 0.5079123237 0.7500000000 0.8670220889 -0.1456325216 1.8027351390 42.2952174439 -0.0012435560 0.2500000000 0.9096614281 6.9636237238 1.8027351390 42.8598326858 0.4982533154 0.2500000000 0.9222622709 10.7249980938 1.8027351390 45.1702071638 0.7629551570 0.2500000000 0.9721949462 3.2198418316 1.8027351390 45.1895351315 0.2357730671 0.2500000000 0.9721278846 -- max. stress : 0.0000027282 -- -- force acting on the unit cell -- a_vector 0.0000264627 -0.0000000000 0.0000136817 b_vector -0.0000000000 -0.0000196727 0.0000000000 c_vector 0.0000444106 -0.0000000000 -0.0000039884 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0006585600 -0.0000000000 0.0007853799 b_vector -0.0000000000 -0.0010053962 0.0000000000 c_vector 0.0025527247 0.0000000000 -0.0027854456 max: 0.0027854456 -- new lattice -- a_vector 14.2370407098 0.0000000000 -0.0417919980 b_vector -0.0000000000 7.2099351598 -0.0000000000 c_vector -0.1380806785 0.0000000000 46.4927162750 -- new cps and pos -- 4.3030968238 5.4074513699 12.0199344338 0.3047566730 0.7500000000 0.2588076539 8.4194528712 5.4074513699 10.6042869634 0.5935939104 0.7500000000 0.2286184867 3.8125688397 1.8024837900 9.2890996892 0.2697323472 0.2500000000 0.2000393414 10.4746252629 1.8024837900 9.1052984790 0.7376363700 0.2500000000 0.1965066038 0.0646377447 1.8024837900 6.8428304053 0.0059676233 0.2500000000 0.1471860617 6.9875106002 1.8024837900 6.1619389650 0.4920876763 0.2500000000 0.1329779111 0.0052305468 5.4074513699 4.2000336202 0.0012435560 0.7500000000 0.0903385719 7.1326538961 5.4074513699 3.5932691844 0.5017466846 0.7500000000 0.0777377291 3.3709777397 5.4074513699 1.2828258996 0.2370448430 0.7500000000 0.0278050538 10.8764813541 5.4074513699 1.2639117834 0.7642269329 0.7500000000 0.0278721154 9.7958632075 1.8024837900 34.4309898432 0.6952433270 0.2500000000 0.7411923461 5.6795071601 1.8024837900 35.8466373136 0.4064060896 0.2500000000 0.7713815133 10.2863911917 5.4074513699 37.1618245877 0.7302676528 0.7500000000 0.7999606586 3.6243347685 5.4074513699 37.3456257980 0.2623636300 0.7500000000 0.8034933962 -0.2027184232 5.4074513699 39.6498858697 -0.0059676233 0.7500000000 0.8528139383 7.1114494311 5.4074513699 40.2889853119 0.5079123237 0.7500000000 0.8670220889 -0.1433112253 1.8024837900 42.2926826548 -0.0012435560 0.2500000000 0.9096614281 6.9663061352 1.8024837900 42.8576550926 0.4982533154 0.2500000000 0.9222622709 10.7279822917 1.8024837900 45.1680983774 0.7629551570 0.2500000000 0.9721949462 3.2224786773 1.8024837900 45.1870124936 0.2357730671 0.2500000000 0.9721278846 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4413 -0.0000 0.0004 14.2370 -0.0000 -0.1381 0.0000 0.8715 0.0000 0.0000 7.2099 0.0000 0.0013 -0.0000 0.1351 -0.0418 -0.0000 46.4927 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.23710 a2= 7.20994 a3= 46.49292 a.u. a = 90.00000 b = 90.33835 g = 90.00000 deg. axis angle 18.82469 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4413 -0.0000 0.0004 14.2370 -0.0000 -0.1381 0.0000 0.8715 0.0000 0.0000 7.2099 0.0000 0.0013 -0.0000 0.1351 -0.0418 -0.0000 46.4927 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.303096824 5.407451370 12.019934434 0.000000000 2 8.419452871 5.407451370 10.604286963 0.000000000 3 3.812568840 1.802483790 9.289099689 0.000000000 4 10.474625263 1.802483790 9.105298479 0.000000000 5 0.064637745 1.802483790 6.842830405 0.000000000 6 6.987510600 1.802483790 6.161938965 0.000000000 7 0.005230547 5.407451370 4.200033620 0.000000000 8 7.132653896 5.407451370 3.593269184 0.000000000 9 3.370977740 5.407451370 1.282825900 0.000000000 10 10.876481354 5.407451370 1.263911783 0.000000000 11 9.795863207 1.802483790 34.430989843 0.000000000 12 5.679507160 1.802483790 35.846637314 0.000000000 13 10.286391192 5.407451370 37.161824588 0.000000000 14 3.624334768 5.407451370 37.345625798 0.000000000 15 -0.202718423 5.407451370 39.649885870 0.000000000 16 7.111449431 5.407451370 40.288985312 0.000000000 17 -0.143311225 1.802483790 42.292682655 0.000000000 18 6.966306135 1.802483790 42.857655093 0.000000000 19 10.727982292 1.802483790 45.168098377 0.000000000 20 3.222478677 1.802483790 45.187012494 0.000000000 === Symmetrized internal coordinates === 1 0.304756673 0.750000000 0.258807654 2 0.593593910 0.750000000 0.228618487 3 0.269732347 0.250000000 0.200039341 4 0.737636370 0.250000000 0.196506604 5 0.005967623 0.250000000 0.147186062 6 0.492087676 0.250000000 0.132977911 7 0.001243556 0.750000000 0.090338572 8 0.501746685 0.750000000 0.077737729 9 0.237044843 0.750000000 0.027805054 10 0.764226933 0.750000000 0.027872115 11 0.695243327 0.250000000 0.741192346 12 0.406406090 0.250000000 0.771381513 13 0.730267653 0.750000000 0.799960659 14 0.262363630 0.750000000 0.803493396 15 -0.005967623 0.750000000 0.852813938 16 0.507912324 0.750000000 0.867022089 17 -0.001243556 0.250000000 0.909661428 18 0.498253315 0.250000000 0.922262271 19 0.762955157 0.250000000 0.972194946 20 0.235773067 0.250000000 0.972127885 === Lattice parameters === a ,b ,c = 14.23710205 7.20993516 46.49292132 Bohr alpha,beta,gamma = 90.00000000 90.33835257 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 3.6050 0.0000 1.0000 0.0000 0.5000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 -0.0000 -0.0000 1.0000 -0.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 3.6050 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 60 KNXP,KNYP,KNZP = 19 10 60 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 60 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5179 41227 41227 !pwBS kgp_reduced = 41227 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 41227 !kgp = 41227 !kgp_reduced = 41227 !|| ista_kngp, iend_kngp = 1, 2062, mp_kngp = 2062, kngp = 41227 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 632 n_rGpv = 19 10 60 mmdim = 38 20 120 !pwBS: g_list size = 38 20 120 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 86584128 53274816 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 78743488 90447616 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1101 -0.3268 0.0672 -0.2500 -0.3750 0.5000 0.5000 2 -0.1101 -0.1089 0.0672 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5185 5185 6457 !# JJT(=sum(iba)) = 10324 MEAN GRV = 3.99978279 !# pwbs kg_gamma = 0 ! iba( 1) = 5139, nbase( 5139, 1) = 6457 ! iba( 2) = 5185, nbase( 5185, 2) = 5865 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2062, mp_kgpm = 2062, kgpm = 41227 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5139 <> !|| ik = 2 iba( 2) = 5185 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002000679667 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2000679667D-02 alf = 2.166667 aamin = 13.000000 ! kg = 41227 newldg = 13711 Ewald sum = 0.223973858424D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 14 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.88000 1 1 2 8 m_XC_cal_potential 0.08700 4 2 3 15 m_ES_Vnonlocal_W 0.04200 8 3 4 11 betar_dot_Psi 0.03600 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03000 42 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 16 evolve_WFs_in_subspace 0.01300 2 8 9 4 m_PP_local_part 0.01100 1 9 10 12 energy_eigen_values 0.01000 4 10 11 10 modified_gram_schmidt 0.00800 4 11 12 22 m_CD_softpart 0.00700 1 12 13 25 m_CD_mix_pulay 0.00100 1 13 14 30 m_CD_wd_chgq 0.00100 1 14 <> ---- iteration(total, unitcell, ionic, elelctronic) = 2186 50 1 1 ---- TOTAL ENERGY FOR 2186 -TH ITER= -48.100347058375 edel = 0.305048D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.388147351210 HA= 228.051154340518 XC= -21.917304283769 LO= -547.452521340862 NL= 17.856318450157 EW= 223.973858424372 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1027, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 2186) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06200 23.75 6 1 2 17 decide_correction_vector 0.05700 21.84 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 16.86 54 3 4 20 prepare_Hloc_phi 0.03900 14.94 6 4 5 15 m_ES_Vnonlocal_W 0.03400 13.03 8 5 6 11 betar_dot_Psi 0.02600 9.96 10 6 7 8 m_XC_cal_potential 0.02400 9.20 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.75 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.60 6 9 10 22 m_CD_softpart 0.00700 2.68 1 10 Total cputime of ( 2186 )-th iteration 0.26100 / 473.503 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2187 50 1 2 ---- TOTAL ENERGY FOR 2187 -TH ITER= -75.786611042186 edel = -0.276863D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.928545735062 HA= 319.266225207722 XC= -24.244459876562 LO= -648.435933710859 NL= 20.725153277780 EW= 223.973858424372 PC= 0.000000000000 EN= -0.000000099700 PHYSICALLY CORRECT ENERGY = -75.786610992336 ### Warning(4202): Number of <> = 65, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2188 50 1 3 ---- TOTAL ENERGY FOR 2188 -TH ITER= -77.715745736431 edel = -0.192913D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.685663874468 HA= 316.793373260439 XC= -24.383562351634 LO= -645.408273894120 NL= 19.623194950044 EW= 223.973858424372 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2189 50 1 4 ---- TOTAL ENERGY FOR 2189 -TH ITER= -78.206438616140 edel = -0.490693D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.208293522320 HA= 313.104903566317 XC= -24.274110917699 LO= -641.120886997947 NL= 18.901503786497 EW= 223.973858424372 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2190 50 1 5 ---- TOTAL ENERGY FOR 2190 -TH ITER= -78.440811082687 edel = -0.234372D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.351104938772 HA= 309.595923790795 XC= -23.966921020909 LO= -636.060074188146 NL= 17.665296972428 EW= 223.973858424372 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2191 50 1 6 ---- TOTAL ENERGY FOR 2191 -TH ITER= -78.469688923922 edel = -0.288778D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.329258217901 HA= 308.885095980848 XC= -23.957455887233 LO= -635.300867179400 NL= 17.600421519591 EW= 223.973858424372 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2192 50 1 7 ---- TOTAL ENERGY FOR 2192 -TH ITER= -78.518207885712 edel = -0.485190D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.317796346550 HA= 307.058343674765 XC= -23.955393120131 LO= -633.412668451025 NL= 17.499855239756 EW= 223.973858424372 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2193 50 1 8 ---- TOTAL ENERGY FOR 2193 -TH ITER= -78.532926991220 edel = -0.147191D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.273205467092 HA= 306.410690121667 XC= -23.938584365601 LO= -632.707745843697 NL= 17.455649204946 EW= 223.973858424372 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 368, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2194 50 1 9 ---- TOTAL ENERGY FOR 2194 -TH ITER= -78.580334840602 edel = -0.474078D-01 : SOLVER = SUBMAT + RMM3 KI= 30.173182280458 HA= 303.302753415106 XC= -23.899769622234 LO= -629.549204060639 NL= 17.418844722335 EW= 223.973858424372 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1075, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 2194) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 20.50 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02900 18.01 36 2 3 8 m_XC_cal_potential 0.02300 14.29 2 3 4 11 betar_dot_Psi 0.02300 14.29 10 4 5 16 evolve_WFs_in_subspace 0.01600 9.94 2 5 6 10 modified_gram_schmidt 0.01400 8.70 2 6 7 22 m_CD_softpart 0.00700 4.35 1 7 8 12 energy_eigen_values 0.00600 3.73 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 10 25 m_CD_mix_pulay 0.00100 0.62 1 10 Total cputime of ( 2194 )-th iteration 0.16100 / 475.492 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2195 50 1 10 ---- TOTAL ENERGY FOR 2195 -TH ITER= -78.591086068733 edel = -0.107512D-01 : SOLVER = SUBMAT + RMM3 KI= 30.127598280532 HA= 301.983203848058 XC= -23.883069170256 LO= -628.194881172924 NL= 17.402203721485 EW= 223.973858424372 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 109, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2196 50 1 11 ---- TOTAL ENERGY FOR 2196 -TH ITER= -78.589782912253 edel = 0.130316D-02 : SOLVER = SUBMAT + RMM3 KI= 30.144896563803 HA= 302.522089798973 XC= -23.889663765121 LO= -628.755709906267 NL= 17.414745971987 EW= 223.973858424372 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2400, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2197 50 1 12 ---- TOTAL ENERGY FOR 2197 -TH ITER= -78.586964613574 edel = 0.281830D-02 : SOLVER = SUBMAT + RMM3 KI= 30.159358393976 HA= 302.367997909025 XC= -23.894669627663 LO= -628.615176230742 NL= 17.421666517457 EW= 223.973858424372 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3277, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2198 50 1 13 ---- TOTAL ENERGY FOR 2198 -TH ITER= -78.598766635420 edel = -0.118020D-01 : SOLVER = SUBMAT + RMM3 KI= 30.126157451765 HA= 301.090358273352 XC= -23.881530252779 LO= -627.318068719544 NL= 17.410458187414 EW= 223.973858424372 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4568, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2199 50 1 14 ---- TOTAL ENERGY FOR 2199 -TH ITER= -78.603590531054 edel = -0.482390D-02 : SOLVER = SUBMAT + RMM3 KI= 30.073295187908 HA= 299.209102419462 XC= -23.859748842985 LO= -625.388529178394 NL= 17.388431458583 EW= 223.973858424372 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4544, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2200 50 1 15 ---- TOTAL ENERGY FOR 2200 -TH ITER= -78.604403119732 edel = -0.812589D-03 : SOLVER = SUBMAT + RMM3 KI= 30.049584746177 HA= 298.915745779599 XC= -23.851383321719 LO= -625.060390505692 NL= 17.368181757530 EW= 223.973858424372 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3286, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2201 50 1 16 ---- TOTAL ENERGY FOR 2201 -TH ITER= -78.604878299576 edel = -0.475180D-03 : SOLVER = SUBMAT + RMM3 KI= 30.043214030714 HA= 299.139312555638 XC= -23.848694073136 LO= -625.277445493847 NL= 17.364876256684 EW= 223.973858424372 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2224, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2202 50 1 17 ---- TOTAL ENERGY FOR 2202 -TH ITER= -78.605106436753 edel = -0.228137D-03 : SOLVER = SUBMAT + RMM3 KI= 30.046973403044 HA= 299.295396326296 XC= -23.850840789592 LO= -625.439462930111 NL= 17.368969129237 EW= 223.973858424372 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2203 50 1 18 ---- TOTAL ENERGY FOR 2203 -TH ITER= -78.605006550165 edel = 0.998866D-04 : SOLVER = SUBMAT + RMM3 KI= 30.053329119017 HA= 299.595295612216 XC= -23.853602378896 LO= -625.747341278036 NL= 17.373453951162 EW= 223.973858424372 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2204 50 1 19 ---- TOTAL ENERGY FOR 2204 -TH ITER= -78.605093346091 edel = -0.867959D-04 : SOLVER = SUBMAT + RMM3 KI= 30.050626193706 HA= 299.522986490930 XC= -23.852324328237 LO= -625.673097270841 NL= 17.372857143979 EW= 223.973858424372 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 2204) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 19.64 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03100 18.45 36 2 3 8 m_XC_cal_potential 0.03000 17.86 2 3 4 11 betar_dot_Psi 0.02600 15.48 10 4 5 16 evolve_WFs_in_subspace 0.01500 8.93 2 5 6 10 modified_gram_schmidt 0.01300 7.74 2 6 7 22 m_CD_softpart 0.00700 4.17 1 7 8 12 energy_eigen_values 0.00500 2.98 2 8 9 23 m_CD_hardpart 0.00100 0.60 1 9 10 25 m_CD_mix_pulay 0.00100 0.60 1 10 Total cputime of ( 2204 )-th iteration 0.16800 / 477.112 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2205 50 1 20 ---- TOTAL ENERGY FOR 2205 -TH ITER= -78.605157453293 edel = -0.641072D-04 : SOLVER = SUBMAT + RMM3 KI= 30.048424231019 HA= 299.402631809726 XC= -23.851309779010 LO= -625.550929211145 NL= 17.372167071745 EW= 223.973858424372 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 2205) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 20.37 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02800 17.28 36 2 3 11 betar_dot_Psi 0.02400 14.81 10 3 4 8 m_XC_cal_potential 0.02300 14.20 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.26 2 5 6 10 modified_gram_schmidt 0.01400 8.64 2 6 7 22 m_CD_softpart 0.00700 4.32 1 7 8 12 energy_eigen_values 0.00600 3.70 2 8 9 25 m_CD_mix_pulay 0.00200 1.23 1 9 Total cputime of ( 2205 )-th iteration 0.16200 / 477.274 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2206 50 1 21 ---- TOTAL ENERGY FOR 2206 -TH ITER= -78.605171066008 edel = -0.136127D-04 : SOLVER = SUBMAT + RMM3 KI= 30.047111222808 HA= 299.346563945078 XC= -23.850796319310 LO= -625.493228195691 NL= 17.371319856735 EW= 223.973858424372 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 2206) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03400 19.32 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02900 16.48 36 2 3 10 modified_gram_schmidt 0.02900 16.48 2 3 4 11 betar_dot_Psi 0.02500 14.20 10 4 5 8 m_XC_cal_potential 0.02400 13.64 2 5 6 16 evolve_WFs_in_subspace 0.01500 8.52 2 6 7 22 m_CD_softpart 0.00700 3.98 1 7 8 12 energy_eigen_values 0.00500 2.84 2 8 9 25 m_CD_mix_pulay 0.00100 0.57 1 9 Total cputime of ( 2206 )-th iteration 0.17600 / 477.450 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2207 50 1 22 ---- TOTAL ENERGY FOR 2207 -TH ITER= -78.605174172778 edel = -0.310677D-05 : SOLVER = SUBMAT + RMM3 KI= 30.046043356242 HA= 299.299133116997 XC= -23.850341909836 LO= -625.444600855770 NL= 17.370733695218 EW= 223.973858424372 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 2207) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03500 21.60 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02700 16.67 36 2 3 8 m_XC_cal_potential 0.02400 14.81 2 3 4 11 betar_dot_Psi 0.02400 14.81 10 4 5 16 evolve_WFs_in_subspace 0.01400 8.64 2 5 6 10 modified_gram_schmidt 0.01300 8.02 2 6 7 22 m_CD_softpart 0.00700 4.32 1 7 8 12 energy_eigen_values 0.00500 3.09 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 10 25 m_CD_mix_pulay 0.00100 0.62 1 10 Total cputime of ( 2207 )-th iteration 0.16200 / 477.612 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2208 50 1 23 ---- TOTAL ENERGY FOR 2208 -TH ITER= -78.605174256676 edel = -0.838981D-07 : SOLVER = SUBMAT + RMM3 KI= 30.045592931235 HA= 299.283145473344 XC= -23.850178676591 LO= -625.428158401950 NL= 17.370565992914 EW= 223.973858424372 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2209 50 1 24 ---- TOTAL ENERGY FOR 2209 -TH ITER= -78.605174750126 edel = -0.493449D-06 : SOLVER = SUBMAT + RMM3 KI= 30.045719544225 HA= 299.286489618553 XC= -23.850233289943 LO= -625.431680997001 NL= 17.370671949668 EW= 223.973858424372 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2210 50 1 25 ---- TOTAL ENERGY FOR 2210 -TH ITER= -78.605175294867 edel = -0.544742D-06 : SOLVER = SUBMAT + RMM3 KI= 30.045809509834 HA= 299.292859035719 XC= -23.850266048317 LO= -625.438156020015 NL= 17.370719803540 EW= 223.973858424372 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2211 50 1 26 ---- TOTAL ENERGY FOR 2211 -TH ITER= -78.605175533756 edel = -0.238889D-06 : SOLVER = SUBMAT + RMM3 KI= 30.046210096731 HA= 299.314444827252 XC= -23.850426043886 LO= -625.460161036787 NL= 17.370898198561 EW= 223.973858424372 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2212 50 1 27 ---- TOTAL ENERGY FOR 2212 -TH ITER= -78.605175690331 edel = -0.156574D-06 : SOLVER = SUBMAT + RMM3 KI= 30.046101904800 HA= 299.308136111045 XC= -23.850382678343 LO= -625.453737162989 NL= 17.370847710784 EW= 223.973858424372 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2213 50 1 28 ---- TOTAL ENERGY FOR 2213 -TH ITER= -78.605175709926 edel = -0.195956D-07 : SOLVER = SUBMAT + RMM3 KI= 30.046066794633 HA= 299.306624022805 XC= -23.850366958597 LO= -625.452188832267 NL= 17.370830839127 EW= 223.973858424372 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2214 50 1 29 ---- TOTAL ENERGY FOR 2214 -TH ITER= -78.605175733932 edel = -0.240053D-07 : SOLVER = SUBMAT + RMM3 KI= 30.046060168587 HA= 299.307104868120 XC= -23.850364271895 LO= -625.452668216225 NL= 17.370833293109 EW= 223.973858424372 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2215 50 1 30 ---- TOTAL ENERGY FOR 2215 -TH ITER= -78.605175738546 edel = -0.461448D-08 : SOLVER = SUBMAT + RMM3 KI= 30.046039975636 HA= 299.305944689041 XC= -23.850356876605 LO= -625.451480114742 NL= 17.370818163753 EW= 223.973858424372 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2216 50 1 31 ---- TOTAL ENERGY FOR 2216 -TH ITER= -78.605175743055 edel = -0.450893D-08 : SOLVER = SUBMAT + RMM3 KI= 30.046038116531 HA= 299.306164675030 XC= -23.850356135355 LO= -625.451694304446 NL= 17.370813480813 EW= 223.973858424372 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2217 50 1 32 ---- TOTAL ENERGY FOR 2217 -TH ITER= -78.605175751899 edel = -0.884393D-08 : SOLVER = SUBMAT + RMM3 KI= 30.046036533085 HA= 299.306160935339 XC= -23.850355437327 LO= -625.451690396463 NL= 17.370814189096 EW= 223.973858424372 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2218 50 1 33 ---- TOTAL ENERGY FOR 2218 -TH ITER= -78.605175752947 edel = -0.104814D-08 : SOLVER = SUBMAT + RMM3 KI= 30.046039215440 HA= 299.306403188557 XC= -23.850356653082 LO= -625.451932808157 NL= 17.370812879923 EW= 223.973858424372 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1048D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 2218 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.303097 5.407451 12.019934 0.000049 0.000000 0.001033 0.001034 !forc 2 11 9.795863 1.802484 34.430990 -0.000049 0.000000 -0.001033 0.001034 !forc 3 2 8.419453 5.407451 10.604287 0.000006 0.000000 0.000975 0.000975 !forc 4 12 5.679507 1.802484 35.846637 -0.000006 0.000000 -0.000975 0.000975 !forc 5 4 10.474625 1.802484 9.105298 0.000046 0.000000 0.000737 0.000738 !forc 6 14 3.624335 5.407451 37.345626 -0.000046 0.000000 -0.000737 0.000738 !forc 7 13 10.286391 5.407451 37.161825 0.000056 0.000000 -0.000716 0.000718 !forc 8 3 3.812569 1.802484 9.289100 -0.000056 0.000000 0.000716 0.000718 !forc 9 5 0.064638 1.802484 6.842830 0.000046 0.000000 0.000698 0.000699 !forc 10 15 -0.202718 5.407451 39.649886 -0.000046 0.000000 -0.000698 0.000699 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 41227 newldg = 13711 Ewald sum = 0.223754294672D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 2218) >> no id subroutine name time(sec) r(%) count no(2) 1 8 m_XC_cal_potential 0.03600 17.39 3 1 2 13 m_ES_WF_in_Rspace(1) 0.03500 16.91 42 2 3 15 m_ES_Vnonlocal_W 0.03500 16.91 8 3 4 11 betar_dot_Psi 0.02800 13.53 12 4 5 10 modified_gram_schmidt 0.01600 7.73 4 5 6 26 m_Force_term_drv_of_flmt 0.01600 7.73 1 6 7 16 evolve_WFs_in_subspace 0.01500 7.25 2 7 8 12 energy_eigen_values 0.01100 5.31 4 8 9 22 m_CD_softpart 0.00700 3.38 1 9 10 23 m_CD_hardpart 0.00100 0.48 1 10 Total cputime of ( 2218 )-th iteration 0.20700 / 479.438 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2219 50 2 1 ---- TOTAL ENERGY FOR 2219 -TH ITER= -78.605203912213 edel = -0.281593D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.042498576764 HA= 299.089853887278 XC= -23.848893153250 LO= -625.012597089656 NL= 17.369639194239 EW= 223.754294672411 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 2219) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06400 24.52 6 1 2 17 decide_correction_vector 0.05500 21.07 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04000 15.33 54 3 4 15 m_ES_Vnonlocal_W 0.03900 14.94 8 4 5 20 prepare_Hloc_phi 0.03800 14.56 6 5 6 8 m_XC_cal_potential 0.02300 8.81 2 6 7 11 betar_dot_Psi 0.02200 8.43 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.75 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.60 6 9 10 22 m_CD_softpart 0.00800 3.07 1 10 Total cputime of ( 2219 )-th iteration 0.26100 / 479.699 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2220 50 2 2 ---- TOTAL ENERGY FOR 2220 -TH ITER= -78.605204006195 edel = -0.939818D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.042379798784 HA= 299.079378068379 XC= -23.848853099936 LO= -625.002172944125 NL= 17.369769498292 EW= 223.754294672411 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2221 50 2 3 ---- TOTAL ENERGY FOR 2221 -TH ITER= -78.605204101706 edel = -0.955109D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042437520642 HA= 299.081489523215 XC= -23.848878166557 LO= -625.004365158696 NL= 17.369817507279 EW= 223.754294672411 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 8 Subroutines ( 2221) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03400 21.25 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02700 16.88 36 2 3 8 m_XC_cal_potential 0.02400 15.00 2 3 4 11 betar_dot_Psi 0.02400 15.00 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.38 2 5 6 10 modified_gram_schmidt 0.01400 8.75 2 6 7 22 m_CD_softpart 0.00700 4.38 1 7 8 12 energy_eigen_values 0.00500 3.12 2 8 Total cputime of ( 2221 )-th iteration 0.16000 / 480.120 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2222 50 2 4 ---- TOTAL ENERGY FOR 2222 -TH ITER= -78.605204174264 edel = -0.725582D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042486750111 HA= 299.084174228180 XC= -23.848895463855 LO= -625.007105768565 NL= 17.369841407453 EW= 223.754294672411 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2223 50 2 5 ---- TOTAL ENERGY FOR 2223 -TH ITER= -78.605204225407 edel = -0.511424D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042571162326 HA= 299.089490638289 XC= -23.848926912884 LO= -625.012534186563 NL= 17.369900401015 EW= 223.754294672411 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2224 50 2 6 ---- TOTAL ENERGY FOR 2224 -TH ITER= -78.605204227821 edel = -0.241448D-08 : SOLVER = SUBMAT + RMM3 KI= 30.042566723585 HA= 299.089383435633 XC= -23.848923948468 LO= -625.012424344794 NL= 17.369899233813 EW= 223.754294672411 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2225 50 2 7 ---- TOTAL ENERGY FOR 2225 -TH ITER= -78.605204228124 edel = -0.302919D-09 : SOLVER = SUBMAT + RMM3 KI= 30.042568458998 HA= 299.089412149082 XC= -23.848924030205 LO= -625.012460159394 NL= 17.369904680984 EW= 223.754294672411 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.3029D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.961175118283D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 2225 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.303267 5.407451 12.023551 0.000015 0.000000 0.000961 0.000961 !forc 2 11 9.795693 1.802484 34.427374 -0.000015 0.000000 -0.000961 0.000961 !forc 3 2 8.419475 5.407451 10.607701 0.000039 0.000000 0.000906 0.000907 !forc 4 12 5.679485 1.802484 35.843223 -0.000039 0.000000 -0.000906 0.000907 !forc 5 3 3.812375 1.802484 9.291605 0.000028 0.000000 0.000753 0.000754 !forc 6 13 10.286585 5.407451 37.159319 -0.000028 0.000000 -0.000753 0.000754 !forc 7 4 10.474785 1.802484 9.107876 0.000001 0.000000 0.000735 0.000735 !forc 8 14 3.624175 5.407451 37.343048 -0.000001 0.000000 -0.000735 0.000735 !forc 9 5 0.064797 1.802484 6.845272 0.000011 0.000000 0.000588 0.000588 !forc 10 15 -0.202878 5.407451 39.647444 -0.000011 0.000000 -0.000588 0.000588 STRESS TENSOR KI 0.0041710886 -0.0000000000 0.0000100642 -0.0000000000 0.0041800197 -0.0000000000 0.0000100642 -0.0000000000 0.0042391556 STRESS TENSOR G1 -0.0004138188 0.0000000000 -0.0000044351 0.0000000000 -0.0004121236 0.0000000000 -0.0000044351 0.0000000000 -0.0004237732 STRESS TENSOR G2 0.0002932411 -0.0000000000 0.0000029412 -0.0000000000 0.0002931289 -0.0000000000 0.0000029412 -0.0000000000 0.0002992544 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014104222 0.0000000000 0.0000000000 0.0000000000 -0.0014104222 0.0000000000 0.0000000000 0.0000000000 -0.0014104222 STRESS TENSOR XC -0.0015310000 0.0000000000 -0.0000014939 0.0000000000 -0.0015294169 0.0000000000 -0.0000014939 0.0000000000 -0.0015349411 STRESS TENSOR LO -0.1266166365 0.0000000000 0.0014173630 0.0000000000 -0.1285018580 -0.0000000000 0.0014173630 -0.0000000000 0.1222768890 STRESS TENSOR HA 0.0611864096 -0.0000000000 -0.0005266819 -0.0000000000 0.0619743139 0.0000000000 -0.0005266819 0.0000000000 -0.0604893000 STRESS TENSOR NL 0.0051052599 -0.0000000000 -0.0000513592 -0.0000000000 0.0051082224 -0.0000000000 -0.0000513592 -0.0000000000 0.0050747057 STRESS TENSOR EW 0.0576866058 -0.0000000000 -0.0008470356 -0.0000000000 0.0587660946 0.0000000000 -0.0008470356 0.0000000000 -0.0695671347 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000017274 0.0000000000 0.0000008566 0.0000000000 -0.0000026242 0.0000000000 0.0000008566 0.0000000000 -0.0000006255 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000017274 0.0000000000 0.0000008566 0.0000000000 -0.0000026242 0.0000000000 0.0000008566 0.0000000000 -0.0000006255 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.30326698 5.40745137 12.02355060 0.3047694 0.7500000 0.2588854 !ion 2 8.41947526 5.40745137 10.60770098 0.5935962 0.7500000 0.2286919 !ion 3 3.81237456 1.80248379 9.29160516 0.2697192 0.2500000 0.2000932 !ion 4 10.47478498 1.80248379 9.10787642 0.7376481 0.2500000 0.1965621 !ion 5 0.06479727 1.80248379 6.84527229 0.0059793 0.2500000 0.1472386 !ion 6 6.98781169 1.80248379 6.16413608 0.4921093 0.2500000 0.1330252 !ion 7 0.00485258 5.40745137 4.20108876 0.0012172 0.7500000 0.0903612 !ion 8 7.13259404 5.40745137 3.59389767 0.5017426 0.7500000 0.0777512 !ion 9 3.37117743 5.40745137 1.28364568 0.2370590 0.7500000 0.0278227 !ion 10 10.87673896 5.40745137 1.26449278 0.7642451 0.7500000 0.0278846 !ion 11 9.79569305 1.80248379 34.42737368 0.6952306 0.2500000 0.7411146 !ion 12 5.67948477 1.80248379 35.84322330 0.4064038 0.2500000 0.7713081 !ion 13 10.28658547 5.40745137 37.15931911 0.7302808 0.7500000 0.7999068 !ion 14 3.62417505 5.40745137 37.34304786 0.2623519 0.7500000 0.8034379 !ion 15 -0.20287795 5.40745137 39.64744399 -0.0059793 0.7500000 0.8527614 !ion 16 7.11114834 5.40745137 40.28678820 0.5078907 0.7500000 0.8669748 !ion 17 -0.14293326 1.80248379 42.29162751 -0.0012172 0.2500000 0.9096388 !ion 18 6.96636599 1.80248379 42.85702660 0.4982574 0.2500000 0.9222488 !ion 19 10.72778260 1.80248379 45.16727859 0.7629410 0.2500000 0.9721773 !ion 20 3.22222107 1.80248379 45.18643150 0.2357549 0.2500000 0.9721154 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05028901 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.002817 0.013679 0.020740 0.067914 0.079309 0.095676 ik = 2 0.026700 0.039606 0.046201 0.095390 0.096641 0.126640 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.03500 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02400 36 3 4 11 betar_dot_Psi 0.02400 10 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01500 2 6 7 10 modified_gram_schmidt 0.01400 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00500 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 23 m_CD_hardpart 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.304769 0.750000 0.258885 4.3033 5.4075 12.0236 1 1 1 !** 2 0.593596 0.750000 0.228692 8.4195 5.4075 10.6077 1 1 1 !** 3 0.269719 0.250000 0.200093 3.8124 1.8025 9.2916 1 1 1 !** 4 0.737648 0.250000 0.196562 10.4748 1.8025 9.1079 1 1 1 !** 5 0.005979 0.250000 0.147239 0.0648 1.8025 6.8453 1 1 1 !** 6 0.492109 0.250000 0.133025 6.9878 1.8025 6.1641 1 1 1 !** 7 0.001217 0.750000 0.090361 0.0049 5.4075 4.2011 1 1 1 !** 8 0.501743 0.750000 0.077751 7.1326 5.4075 3.5939 1 1 1 !** 9 0.237059 0.750000 0.027823 3.3712 5.4075 1.2836 1 1 1 !** 10 0.764245 0.750000 0.027885 10.8767 5.4075 1.2645 1 1 1 !** 11 0.695231 0.250000 0.741115 9.7957 1.8025 34.4274 1 1 1 !** 12 0.406404 0.250000 0.771308 5.6795 1.8025 35.8432 1 1 1 !** 13 0.730281 0.750000 0.799907 10.2866 5.4075 37.1593 1 1 1 !** 14 0.262352 0.750000 0.803438 3.6242 5.4075 37.3430 1 1 1 !** 15 -0.005979 0.750000 0.852761 -0.2029 5.4075 39.6474 1 1 1 !** 16 0.507891 0.750000 0.866975 7.1111 5.4075 40.2868 1 1 1 !** 17 -0.001217 0.250000 0.909639 -0.1429 1.8025 42.2916 1 1 1 !** 18 0.498257 0.250000 0.922249 6.9664 1.8025 42.8570 1 1 1 !** 19 0.762941 0.250000 0.972177 10.7278 1.8025 45.1673 1 1 1 !** 20 0.235755 0.250000 0.972115 3.2222 1.8025 45.1864 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2370407098 0.0000000000 -0.0417919980 b_vector -0.0000000000 7.2099351598 -0.0000000000 c_vector -0.1380806785 0.0000000000 46.4927162750 -- stress tensor obtained from iteration_unit_cell 50 -- 0.0000017274 0.0000000000 0.0000008566 0.0000000000 -0.0000026242 0.0000000000 0.0000008566 0.0000000000 -0.0000006255 -- current cps and pos -- 4.3032669763 5.4074513699 12.0235505962 0.3047693789 0.7500000000 0.2588854445 8.4194752595 5.4074513699 10.6077009757 0.5935961951 0.7500000000 0.2286919199 3.8123745571 1.8024837900 9.2916051636 0.2697192235 0.2500000000 0.2000932192 10.4747849783 1.8024837900 9.1078764174 0.7376481261 0.2500000000 0.1965620626 0.0647972729 1.8024837900 6.8452722876 0.0059793380 0.2500000000 0.1472385940 6.9878116916 1.8024837900 6.1641360773 0.4921092833 0.2500000000 0.1330251877 0.0048525803 5.4074513699 4.2010887631 0.0012172278 0.7500000000 0.0903612430 7.1325940437 5.4074513699 3.5938976723 0.5017426117 0.7500000000 0.0777512434 3.3711774281 5.4074513699 1.2836456831 0.2370590402 0.7500000000 0.0278226991 10.8767389577 5.4074513699 1.2644927805 0.7642451481 0.7500000000 0.0278846283 9.7956930550 1.8024837900 34.4273736808 0.6952306211 0.2500000000 0.7411145555 5.6794847718 1.8024837900 35.8432233013 0.4064038049 0.2500000000 0.7713080801 10.2865854743 5.4074513699 37.1593191134 0.7302807765 0.7500000000 0.7999067808 3.6241750530 5.4074513699 37.3430478596 0.2623518739 0.7500000000 0.8034379374 -0.2028779514 5.4074513699 39.6474439874 -0.0059793380 0.7500000000 0.8527614060 7.1111483398 5.4074513699 40.2867881997 0.5078907167 0.7500000000 0.8669748123 -0.1429332588 1.8024837900 42.2916275119 -0.0012172278 0.2500000000 0.9096387570 6.9663659876 1.8024837900 42.8570266047 0.4982573883 0.2500000000 0.9222487566 10.7277826033 1.8024837900 45.1672785939 0.7629409598 0.2500000000 0.9721773009 3.2222210737 1.8024837900 45.1864314965 0.2357548519 0.2500000000 0.9721153717 -- max. stress : 0.0000026242 -- -- force acting on the unit cell -- a_vector 0.0000245568 -0.0000000000 0.0000122217 b_vector -0.0000000000 -0.0000189206 0.0000000000 c_vector 0.0000395874 -0.0000000000 -0.0000292006 !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0008639710 -0.0000000000 0.0010299924 b_vector -0.0000000000 -0.0013090218 0.0000000000 c_vector 0.0033465928 0.0000000000 -0.0039752669 max: 0.0039752669 -- new lattice -- a_vector 14.2379046808 -0.0000000000 -0.0407620056 b_vector -0.0000000000 7.2086261380 -0.0000000000 c_vector -0.1347340857 0.0000000000 46.4887410081 -- new cps and pos -- 4.3043966724 5.4064696035 12.0228353676 0.3047693789 0.7500000000 0.2588854445 8.4207534481 5.4064696035 10.6074032638 0.5935961951 0.7500000000 0.2286919199 3.8132772172 1.8021565345 9.2910875484 0.2697192235 0.2500000000 0.2000932192 10.4760800981 1.8021565345 9.1078548027 0.7376481261 0.2500000000 0.1965620626 0.0652951865 1.8021565345 6.8446931336 0.0059793380 0.2500000000 0.1472385940 6.9886820408 1.8021565345 6.1641141355 0.4921092833 0.2500000000 0.1330251877 0.0051560342 5.4064696035 4.2007308068 0.0012172278 0.7500000000 0.0903612430 7.1332877365 5.4064696035 3.5941053815 0.5017426117 0.7500000000 0.0777512434 3.3714753515 5.4064696035 1.2837792495 0.2370590402 0.7500000000 0.0278226991 10.8774925618 5.4064696035 1.2651690983 0.7642451481 0.7500000000 0.0278846283 9.7987739227 1.8021565345 34.4251436349 0.6952306211 0.2500000000 0.7411145555 5.6824171470 1.8021565345 35.8405757387 0.4064038049 0.2500000000 0.7713080801 10.2898933780 5.4064696035 37.1568914541 0.7302807765 0.7500000000 0.7999067808 3.6270904971 5.4064696035 37.3401241998 0.2623518739 0.7500000000 0.8034379374 -0.2000292722 5.4064696035 39.6440478746 -0.0059793380 0.7500000000 0.8527614060 7.1144885543 5.4064696035 40.2838648670 0.5078907167 0.7500000000 0.8669748123 -0.1398901199 1.8021565345 42.2880102013 -0.0012172278 0.2500000000 0.9096387570 6.9698828586 1.8021565345 42.8538736211 0.4982573883 0.2500000000 0.9222487566 10.7316952437 1.8021565345 45.1641997531 0.7629409598 0.2500000000 0.9721773009 3.2256780333 1.8021565345 45.1828099042 0.2357548519 0.2500000000 0.9721153717 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4413 0.0000 0.0004 14.2379 -0.0000 -0.1347 0.0000 0.8716 0.0000 -0.0000 7.2086 0.0000 0.0013 -0.0000 0.1352 -0.0408 -0.0000 46.4887 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.23796 a2= 7.20863 a3= 46.48894 a.u. a = 90.00000 b = 90.33009 g = 90.00000 deg. axis angle 18.82928 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4413 0.0000 0.0004 14.2379 -0.0000 -0.1347 0.0000 0.8716 0.0000 -0.0000 7.2086 0.0000 0.0013 -0.0000 0.1352 -0.0408 -0.0000 46.4887 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.304396672 5.406469604 12.022835368 0.000000000 2 8.420753448 5.406469604 10.607403264 0.000000000 3 3.813277217 1.802156535 9.291087548 0.000000000 4 10.476080098 1.802156535 9.107854803 0.000000000 5 0.065295186 1.802156535 6.844693134 0.000000000 6 6.988682041 1.802156535 6.164114136 0.000000000 7 0.005156034 5.406469604 4.200730807 0.000000000 8 7.133287737 5.406469604 3.594105381 0.000000000 9 3.371475351 5.406469604 1.283779249 0.000000000 10 10.877492562 5.406469604 1.265169098 0.000000000 11 9.798773923 1.802156535 34.425143635 0.000000000 12 5.682417147 1.802156535 35.840575739 0.000000000 13 10.289893378 5.406469604 37.156891454 0.000000000 14 3.627090497 5.406469604 37.340124200 0.000000000 15 -0.200029272 5.406469604 39.644047875 0.000000000 16 7.114488554 5.406469604 40.283864867 0.000000000 17 -0.139890120 1.802156535 42.288010201 0.000000000 18 6.969882859 1.802156535 42.853873621 0.000000000 19 10.731695244 1.802156535 45.164199753 0.000000000 20 3.225678033 1.802156535 45.182809904 0.000000000 === Symmetrized internal coordinates === 1 0.304769379 0.750000000 0.258885444 2 0.593596195 0.750000000 0.228691920 3 0.269719223 0.250000000 0.200093219 4 0.737648126 0.250000000 0.196562063 5 0.005979338 0.250000000 0.147238594 6 0.492109283 0.250000000 0.133025188 7 0.001217228 0.750000000 0.090361243 8 0.501742612 0.750000000 0.077751243 9 0.237059040 0.750000000 0.027822699 10 0.764245148 0.750000000 0.027884628 11 0.695230621 0.250000000 0.741114556 12 0.406403805 0.250000000 0.771308080 13 0.730280777 0.750000000 0.799906781 14 0.262351874 0.750000000 0.803437937 15 -0.005979338 0.750000000 0.852761406 16 0.507890717 0.750000000 0.866974812 17 -0.001217228 0.250000000 0.909638757 18 0.498257388 0.250000000 0.922248757 19 0.762940960 0.250000000 0.972177301 20 0.235754852 0.250000000 0.972115372 === Lattice parameters === a ,b ,c = 14.23796303 7.20862614 46.48893625 Bohr alpha,beta,gamma = 90.00000000 90.33008756 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 3.6043 0.0000 1.0000 0.0000 0.5000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 3.6043 -0.0000 -1.0000 -0.0000 0.5000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 60 KNXP,KNYP,KNZP = 19 10 60 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 60 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5175 41223 41223 !pwBS kgp_reduced = 41223 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 41223 !kgp = 41223 !kgp_reduced = 41223 !|| ista_kngp, iend_kngp = 1, 2062, mp_kngp = 2062, kngp = 41223 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 632 n_rGpv = 19 10 60 mmdim = 38 20 120 !pwBS: g_list size = 38 20 120 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 60045888 53394496 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 86589248 82574464 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1101 -0.3269 0.0673 -0.2500 -0.3750 0.5000 0.5000 2 -0.1101 -0.1090 0.0673 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5184 5184 6465 !# JJT(=sum(iba)) = 10323 MEAN GRV = 3.99969166 !# pwbs kg_gamma = 0 ! iba( 1) = 5139, nbase( 5139, 1) = 6465 ! iba( 2) = 5184, nbase( 5184, 2) = 5865 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2062, mp_kgpm = 2062, kgpm = 41223 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5139 <> !|| ik = 2 iba( 2) = 5184 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002001091805 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2001091805D-02 alf = 2.166667 aamin = 13.000000 ! kg = 41223 newldg = 13711 Ewald sum = 0.223760717255D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.87400 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 15 m_ES_Vnonlocal_W 0.03500 8 3 4 11 betar_dot_Psi 0.03000 12 4 5 13 m_ES_WF_in_Rspace(1) 0.02800 42 5 6 2 m_PP_vanderbilt_type 0.01700 2 6 7 10 modified_gram_schmidt 0.01600 4 7 8 26 m_Force_term_drv_of_flmt 0.01600 1 8 9 16 evolve_WFs_in_subspace 0.01500 2 9 10 4 m_PP_local_part 0.01000 1 10 11 12 energy_eigen_values 0.01000 4 11 12 22 m_CD_softpart 0.00700 1 12 13 25 m_CD_mix_pulay 0.00100 1 13 14 23 m_CD_hardpart 0.00100 1 14 15 30 m_CD_wd_chgq 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 2226 51 1 1 ---- TOTAL ENERGY FOR 2226 -TH ITER= -48.606778380086 edel = 0.299984D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.598459415634 HA= 230.615049467381 XC= -21.938396147568 LO= -550.089253940274 NL= 17.446907902336 EW= 223.760717255163 PC= 0.000000000000 EN= -0.000262332757 PHYSICALLY CORRECT ENERGY = -48.606647213708 ### Warning(4202): Number of <> = 1421, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 2226) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05900 22.35 6 1 2 17 decide_correction_vector 0.05700 21.59 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04500 17.05 54 3 4 15 m_ES_Vnonlocal_W 0.04100 15.53 8 4 5 20 prepare_Hloc_phi 0.04000 15.15 6 5 6 11 betar_dot_Psi 0.03100 11.74 10 6 7 8 m_XC_cal_potential 0.02300 8.71 2 7 8 16 evolve_WFs_in_subspace 0.01300 4.92 2 8 9 22 m_CD_softpart 0.00800 3.03 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.65 6 10 Total cputime of ( 2226 )-th iteration 0.26400 / 482.103 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2227 51 1 2 ---- TOTAL ENERGY FOR 2227 -TH ITER= -76.076739376449 edel = -0.274700D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.792028441766 HA= 317.100869193255 XC= -24.280506898780 LO= -646.201363082333 NL= 20.752021658675 EW= 223.760717255163 PC= 0.000000000000 EN= -0.000505944196 PHYSICALLY CORRECT ENERGY = -76.076486404351 ### Warning(4202): Number of <> = 138, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2228 51 1 3 ---- TOTAL ENERGY FOR 2228 -TH ITER= -77.778252158708 edel = -0.170151D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.655610102492 HA= 316.098109214478 XC= -24.381305964473 LO= -644.559739851612 NL= 19.648357085244 EW= 223.760717255163 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 2228) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05900 21.85 6 1 2 17 decide_correction_vector 0.05500 20.37 6 2 3 15 m_ES_Vnonlocal_W 0.04200 15.56 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04100 15.19 54 4 5 20 prepare_Hloc_phi 0.03900 14.44 6 5 6 11 betar_dot_Psi 0.03100 11.48 10 6 7 8 m_XC_cal_potential 0.02400 8.89 2 7 8 16 evolve_WFs_in_subspace 0.02200 8.15 2 8 9 22 m_CD_softpart 0.00700 2.59 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.22 6 10 Total cputime of ( 2228 )-th iteration 0.27000 / 482.633 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2229 51 1 4 ---- TOTAL ENERGY FOR 2229 -TH ITER= -78.188596705880 edel = -0.410345D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.196608979275 HA= 313.723723433241 XC= -24.269714260811 LO= -641.499556578382 NL= 18.899624465635 EW= 223.760717255163 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 2229) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05900 22.69 6 1 2 17 decide_correction_vector 0.05600 21.54 6 2 3 15 m_ES_Vnonlocal_W 0.04100 15.77 8 3 4 13 m_ES_WF_in_Rspace(1) 0.03900 15.00 54 4 5 20 prepare_Hloc_phi 0.03800 14.62 6 5 6 11 betar_dot_Psi 0.03000 11.54 10 6 7 8 m_XC_cal_potential 0.02300 8.85 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.00 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00800 3.08 6 9 10 22 m_CD_softpart 0.00800 3.08 1 10 Total cputime of ( 2229 )-th iteration 0.26000 / 482.893 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2230 51 1 5 ---- TOTAL ENERGY FOR 2230 -TH ITER= -78.432271062383 edel = -0.243674D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.341512611658 HA= 309.599343091245 XC= -23.964882116341 LO= -635.831130434875 NL= 17.662168530768 EW= 223.760717255163 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2231 51 1 6 ---- TOTAL ENERGY FOR 2231 -TH ITER= -78.465680975439 edel = -0.334099D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.338022118385 HA= 308.820455659358 XC= -23.961533612986 LO= -635.036884946300 NL= 17.613542550941 EW= 223.760717255163 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2232 51 1 7 ---- TOTAL ENERGY FOR 2232 -TH ITER= -78.524172578184 edel = -0.584916D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.300889469285 HA= 306.585676906309 XC= -23.948602238935 LO= -632.704895485861 NL= 17.482041515856 EW= 223.760717255163 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2233 51 1 8 ---- TOTAL ENERGY FOR 2233 -TH ITER= -78.539527404627 edel = -0.153548D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.265895059179 HA= 305.871623094529 XC= -23.935553366032 LO= -631.952131647637 NL= 17.449922200170 EW= 223.760717255163 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2234 51 1 9 ---- TOTAL ENERGY FOR 2234 -TH ITER= -78.574220665981 edel = -0.346933D-01 : SOLVER = SUBMAT + RMM3 KI= 30.185536776394 HA= 303.667066595892 XC= -23.904628701857 LO= -629.711659509297 NL= 17.428746917725 EW= 223.760717255163 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1315, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 2234) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.00 8 1 2 11 betar_dot_Psi 0.03000 18.75 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 18.13 36 3 4 8 m_XC_cal_potential 0.02300 14.37 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.75 2 5 6 22 m_CD_softpart 0.00700 4.38 1 6 7 12 energy_eigen_values 0.00500 3.12 2 7 8 10 modified_gram_schmidt 0.00400 2.50 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 10 25 m_CD_mix_pulay 0.00100 0.62 1 10 Total cputime of ( 2234 )-th iteration 0.16000 / 484.095 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2235 51 1 10 ---- TOTAL ENERGY FOR 2235 -TH ITER= -78.588567319979 edel = -0.143467D-01 : SOLVER = SUBMAT + RMM3 KI= 30.141966029964 HA= 302.186590503538 XC= -23.888715541118 LO= -628.201870613431 NL= 17.412745045905 EW= 223.760717255163 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1168, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2236 51 1 11 ---- TOTAL ENERGY FOR 2236 -TH ITER= -78.596442393376 edel = -0.787507D-02 : SOLVER = SUBMAT + RMM3 KI= 30.125916921335 HA= 301.466712512072 XC= -23.882025001652 LO= -627.466905616893 NL= 17.399141536599 EW= 223.760717255163 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3421, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2237 51 1 12 ---- TOTAL ENERGY FOR 2237 -TH ITER= -78.600223478957 edel = -0.378109D-02 : SOLVER = SUBMAT + RMM3 KI= 30.109024088072 HA= 300.269453299288 XC= -23.875261634652 LO= -626.256897322050 NL= 17.392740835221 EW= 223.760717255163 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3898, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2238 51 1 13 ---- TOTAL ENERGY FOR 2238 -TH ITER= -78.603688926811 edel = -0.346545D-02 : SOLVER = SUBMAT + RMM3 KI= 30.089995856457 HA= 299.762396897022 XC= -23.867131558363 LO= -625.744326596214 NL= 17.394659219124 EW= 223.760717255163 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4291, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2239 51 1 14 ---- TOTAL ENERGY FOR 2239 -TH ITER= -78.604015093261 edel = -0.326166D-03 : SOLVER = SUBMAT + RMM3 KI= 30.078041326474 HA= 299.582635102429 XC= -23.861412045530 LO= -625.556580454453 NL= 17.392583722657 EW= 223.760717255163 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2993, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2240 51 1 15 ---- TOTAL ENERGY FOR 2240 -TH ITER= -78.604690000567 edel = -0.674907D-03 : SOLVER = SUBMAT + RMM3 KI= 30.064570746586 HA= 299.560286543070 XC= -23.857100556267 LO= -625.510859618834 NL= 17.377695629715 EW= 223.760717255163 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2811, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2241 51 1 16 ---- TOTAL ENERGY FOR 2241 -TH ITER= -78.604809223343 edel = -0.119223D-03 : SOLVER = SUBMAT + RMM3 KI= 30.055104897676 HA= 299.482176350288 XC= -23.853714876428 LO= -625.421229304418 NL= 17.372136454375 EW= 223.760717255163 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 502, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2242 51 1 17 ---- TOTAL ENERGY FOR 2242 -TH ITER= -78.605039973199 edel = -0.230750D-03 : SOLVER = SUBMAT + RMM3 KI= 30.051336619135 HA= 299.371099095149 XC= -23.852677949929 LO= -625.307483315931 NL= 17.371968323215 EW= 223.760717255163 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2243 51 1 18 ---- TOTAL ENERGY FOR 2243 -TH ITER= -78.605161228451 edel = -0.121255D-03 : SOLVER = SUBMAT + RMM3 KI= 30.044948280668 HA= 299.162009144691 XC= -23.850214738551 LO= -625.091639136776 NL= 17.369017966355 EW= 223.760717255163 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2244 51 1 19 ---- TOTAL ENERGY FOR 2244 -TH ITER= -78.605175930003 edel = -0.147016D-04 : SOLVER = SUBMAT + RMM3 KI= 30.045832497011 HA= 299.140206172815 XC= -23.850339469786 LO= -625.072794569971 NL= 17.371202184764 EW= 223.760717255163 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2245 51 1 20 ---- TOTAL ENERGY FOR 2245 -TH ITER= -78.605182470185 edel = -0.654018D-05 : SOLVER = SUBMAT + RMM3 KI= 30.044265358151 HA= 299.060370932409 XC= -23.849643104134 LO= -624.991132724217 NL= 17.370239812443 EW= 223.760717255163 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2246 51 1 21 ---- TOTAL ENERGY FOR 2246 -TH ITER= -78.605188012567 edel = -0.554238D-05 : SOLVER = SUBMAT + RMM3 KI= 30.045164659764 HA= 299.076626404868 XC= -23.850038349075 LO= -625.008364021315 NL= 17.370706038028 EW= 223.760717255163 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2247 51 1 22 ---- TOTAL ENERGY FOR 2247 -TH ITER= -78.605190182220 edel = -0.216965D-05 : SOLVER = SUBMAT + RMM3 KI= 30.045536099916 HA= 299.084894176895 XC= -23.850151349022 LO= -625.017021343827 NL= 17.370834978655 EW= 223.760717255163 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2248 51 1 23 ---- TOTAL ENERGY FOR 2248 -TH ITER= -78.605191039189 edel = -0.856970D-06 : SOLVER = SUBMAT + RMM3 KI= 30.045371871531 HA= 299.087849891843 XC= -23.850089322445 LO= -625.019719561608 NL= 17.370678826327 EW= 223.760717255163 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2249 51 1 24 ---- TOTAL ENERGY FOR 2249 -TH ITER= -78.605191588220 edel = -0.549031D-06 : SOLVER = SUBMAT + RMM3 KI= 30.045161049165 HA= 299.101372992811 XC= -23.850006630342 LO= -625.032972253684 NL= 17.370535998667 EW= 223.760717255163 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2250 51 1 25 ---- TOTAL ENERGY FOR 2250 -TH ITER= -78.605191773211 edel = -0.184992D-06 : SOLVER = SUBMAT + RMM3 KI= 30.045267689951 HA= 299.104306135101 XC= -23.850044887803 LO= -625.036057539943 NL= 17.370619574320 EW= 223.760717255163 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2251 51 1 26 ---- TOTAL ENERGY FOR 2251 -TH ITER= -78.605191909957 edel = -0.136746D-06 : SOLVER = SUBMAT + RMM3 KI= 30.045251655128 HA= 299.101497017400 XC= -23.850036064795 LO= -625.033220689833 NL= 17.370598916981 EW= 223.760717255163 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2252 51 1 27 ---- TOTAL ENERGY FOR 2252 -TH ITER= -78.605191984611 edel = -0.746539D-07 : SOLVER = SUBMAT + RMM3 KI= 30.045218696146 HA= 299.100686476883 XC= -23.850021733939 LO= -625.032382903412 NL= 17.370590224549 EW= 223.760717255163 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2253 51 1 28 ---- TOTAL ENERGY FOR 2253 -TH ITER= -78.605192025945 edel = -0.413344D-07 : SOLVER = SUBMAT + RMM3 KI= 30.045213475889 HA= 299.098683591710 XC= -23.850018840824 LO= -625.030386498668 NL= 17.370598990785 EW= 223.760717255163 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2254 51 1 29 ---- TOTAL ENERGY FOR 2254 -TH ITER= -78.605192051786 edel = -0.258408D-07 : SOLVER = SUBMAT + RMM3 KI= 30.045201294454 HA= 299.096700092117 XC= -23.850013839779 LO= -625.028389921632 NL= 17.370593067891 EW= 223.760717255163 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2255 51 1 30 ---- TOTAL ENERGY FOR 2255 -TH ITER= -78.605192064171 edel = -0.123850D-07 : SOLVER = SUBMAT + RMM3 KI= 30.045191210310 HA= 299.097264282538 XC= -23.850009346344 LO= -625.028940283158 NL= 17.370584817320 EW= 223.760717255163 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 2255) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04200 24.71 8 1 2 11 betar_dot_Psi 0.03000 17.65 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 16.47 36 3 4 8 m_XC_cal_potential 0.02400 14.12 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.24 2 5 6 10 modified_gram_schmidt 0.00900 5.29 2 6 7 22 m_CD_softpart 0.00700 4.12 1 7 8 12 energy_eigen_values 0.00500 2.94 2 8 9 23 m_CD_hardpart 0.00100 0.59 1 9 10 25 m_CD_mix_pulay 0.00100 0.59 1 10 Total cputime of ( 2255 )-th iteration 0.17000 / 487.486 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2256 51 1 31 ---- TOTAL ENERGY FOR 2256 -TH ITER= -78.605192071413 edel = -0.724172D-08 : SOLVER = SUBMAT + RMM3 KI= 30.045195604847 HA= 299.097263155695 XC= -23.850011215713 LO= -625.028945595303 NL= 17.370588723899 EW= 223.760717255163 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 2256) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 24.84 8 1 2 11 betar_dot_Psi 0.03000 18.63 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02600 16.15 36 3 4 8 m_XC_cal_potential 0.02300 14.29 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.07 2 5 6 22 m_CD_softpart 0.00700 4.35 1 6 7 10 modified_gram_schmidt 0.00500 3.11 2 7 8 12 energy_eigen_values 0.00400 2.48 2 8 9 25 m_CD_mix_pulay 0.00100 0.62 1 9 Total cputime of ( 2256 )-th iteration 0.16100 / 487.648 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2257 51 1 32 ---- TOTAL ENERGY FOR 2257 -TH ITER= -78.605192074527 edel = -0.311411D-08 : SOLVER = SUBMAT + RMM3 KI= 30.045201375757 HA= 299.097472465759 XC= -23.850013155110 LO= -625.029162180358 NL= 17.370592164262 EW= 223.760717255163 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2258 51 1 33 ---- TOTAL ENERGY FOR 2258 -TH ITER= -78.605192077405 edel = -0.287815D-08 : SOLVER = SUBMAT + RMM3 KI= 30.045205334064 HA= 299.097976600519 XC= -23.850014431819 LO= -625.029669299683 NL= 17.370592464351 EW= 223.760717255163 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2259 51 1 34 ---- TOTAL ENERGY FOR 2259 -TH ITER= -78.605192078509 edel = -0.110401D-08 : SOLVER = SUBMAT + RMM3 KI= 30.045197005833 HA= 299.097624221613 XC= -23.850011084478 LO= -625.029307959879 NL= 17.370588483239 EW= 223.760717255163 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1104D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.100477912638D-02 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 2259 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.304397 5.406470 12.022835 0.000007 0.000000 0.001005 0.001005 !forc 2 11 9.798774 1.802157 34.425144 -0.000007 0.000000 -0.001005 0.001005 !forc 3 2 8.420753 5.406470 10.607403 -0.000001 0.000000 0.000929 0.000929 !forc 4 12 5.682417 1.802157 35.840576 0.000001 0.000000 -0.000929 0.000929 !forc 5 3 3.813277 1.802157 9.291088 -0.000007 0.000000 0.000735 0.000735 !forc 6 13 10.289893 5.406470 37.156891 0.000007 0.000000 -0.000735 0.000735 !forc 7 4 10.476080 1.802157 9.107855 0.000018 0.000000 0.000719 0.000719 !forc 8 14 3.627090 5.406470 37.340124 -0.000018 0.000000 -0.000719 0.000719 !forc 9 5 0.065295 1.802157 6.844693 0.000037 0.000000 0.000640 0.000641 !forc 10 15 -0.200029 5.406470 39.644048 -0.000037 0.000000 -0.000640 0.000641 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 41223 newldg = 13711 Ewald sum = 0.223546810872D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 2259) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 19.14 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03600 17.22 42 2 3 11 betar_dot_Psi 0.03600 17.22 12 3 4 8 m_XC_cal_potential 0.03500 16.75 3 4 5 26 m_Force_term_drv_of_flmt 0.01500 7.18 1 5 6 16 evolve_WFs_in_subspace 0.01300 6.22 2 6 7 12 energy_eigen_values 0.01000 4.78 4 7 8 10 modified_gram_schmidt 0.00700 3.35 4 8 9 22 m_CD_softpart 0.00700 3.35 1 9 10 25 m_CD_mix_pulay 0.00100 0.48 1 10 Total cputime of ( 2259 )-th iteration 0.20900 / 488.179 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2260 51 2 1 ---- TOTAL ENERGY FOR 2260 -TH ITER= -78.605218751274 edel = -0.266728D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.041769040534 HA= 298.886590904558 XC= -23.848594869979 LO= -624.601242644517 NL= 17.369447945640 EW= 223.546810872492 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 2260) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05900 22.78 6 1 2 17 decide_correction_vector 0.05400 20.85 6 2 3 15 m_ES_Vnonlocal_W 0.04300 16.60 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04100 15.83 54 4 5 20 prepare_Hloc_phi 0.03900 15.06 6 5 6 11 betar_dot_Psi 0.03000 11.58 10 6 7 8 m_XC_cal_potential 0.02400 9.27 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.02 2 8 9 22 m_CD_softpart 0.00800 3.09 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.32 6 10 Total cputime of ( 2260 )-th iteration 0.25900 / 488.438 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2261 51 2 2 ---- TOTAL ENERGY FOR 2261 -TH ITER= -78.605218828472 edel = -0.771985D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.041652218004 HA= 298.876704151478 XC= -23.848555937780 LO= -624.591400604262 NL= 17.369570471597 EW= 223.546810872492 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2262 51 2 3 ---- TOTAL ENERGY FOR 2262 -TH ITER= -78.605218917741 edel = -0.892689D-07 : SOLVER = SUBMAT + RMM3 KI= 30.041705384461 HA= 298.878700667185 XC= -23.848579152807 LO= -624.593472650505 NL= 17.369615961433 EW= 223.546810872492 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 8 Subroutines ( 2262) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.00 8 1 2 11 betar_dot_Psi 0.03000 18.75 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 18.13 36 3 4 8 m_XC_cal_potential 0.02400 15.00 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.75 2 5 6 22 m_CD_softpart 0.00700 4.38 1 6 7 10 modified_gram_schmidt 0.00400 2.50 2 7 8 12 energy_eigen_values 0.00400 2.50 2 8 Total cputime of ( 2262 )-th iteration 0.16000 / 488.858 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2263 51 2 4 ---- TOTAL ENERGY FOR 2263 -TH ITER= -78.605218989216 edel = -0.714755D-07 : SOLVER = SUBMAT + RMM3 KI= 30.041755919786 HA= 298.881404544952 XC= -23.848596890441 LO= -624.596233262923 NL= 17.369639826918 EW= 223.546810872492 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2264 51 2 5 ---- TOTAL ENERGY FOR 2264 -TH ITER= -78.605219039693 edel = -0.504767D-07 : SOLVER = SUBMAT + RMM3 KI= 30.041837564192 HA= 298.886663456549 XC= -23.848627105658 LO= -624.601600056055 NL= 17.369696228787 EW= 223.546810872492 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2265 51 2 6 ---- TOTAL ENERGY FOR 2265 -TH ITER= -78.605219041929 edel = -0.223606D-08 : SOLVER = SUBMAT + RMM3 KI= 30.041834955933 HA= 298.886595778883 XC= -23.848625054203 LO= -624.601532013294 NL= 17.369696418260 EW= 223.546810872492 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2266 51 2 7 ---- TOTAL ENERGY FOR 2266 -TH ITER= -78.605219042182 edel = -0.253166D-09 : SOLVER = SUBMAT + RMM3 KI= 30.041837368238 HA= 298.886657809091 XC= -23.848625482790 LO= -624.601602198983 NL= 17.369702589770 EW= 223.546810872492 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.2532D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.946780134075D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 2266 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.304420 5.406470 12.026352 -0.000011 0.000000 0.000947 0.000947 !forc 2 11 9.798750 1.802157 34.421627 0.000011 0.000000 -0.000947 0.000947 !forc 3 2 8.420750 5.406470 10.610656 0.000018 0.000000 0.000880 0.000880 !forc 4 12 5.682420 1.802157 35.837323 -0.000018 0.000000 -0.000880 0.000880 !forc 5 3 3.813252 1.802157 9.293659 0.000043 0.000000 0.000746 0.000747 !forc 6 13 10.289919 5.406470 37.154320 -0.000043 0.000000 -0.000746 0.000747 !forc 7 4 10.476144 1.802157 9.110371 -0.000005 0.000000 0.000708 0.000708 !forc 8 14 3.627026 5.406470 37.337608 0.000005 0.000000 -0.000708 0.000708 !forc 9 5 0.065426 1.802157 6.846934 0.000018 0.000000 0.000571 0.000571 !forc 10 15 -0.200160 5.406470 39.641807 -0.000018 0.000000 -0.000571 0.000571 STRESS TENSOR KI 0.0041716940 -0.0000000000 0.0000098822 -0.0000000000 0.0041812971 -0.0000000000 0.0000098822 -0.0000000000 0.0042395600 STRESS TENSOR G1 -0.0004139128 0.0000000000 -0.0000044359 0.0000000000 -0.0004122222 -0.0000000000 -0.0000044359 -0.0000000000 -0.0004238426 STRESS TENSOR G2 0.0002933082 -0.0000000000 0.0000029420 -0.0000000000 0.0002931990 0.0000000000 0.0000029420 0.0000000000 0.0002993042 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014106933 0.0000000000 -0.0000000000 0.0000000000 -0.0014106933 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014106933 STRESS TENSOR XC -0.0015312979 0.0000000000 -0.0000014938 0.0000000000 -0.0015297165 -0.0000000000 -0.0000014938 -0.0000000000 -0.0015352317 STRESS TENSOR LO -0.1265549577 0.0000000000 0.0013997441 0.0000000000 -0.1284420981 -0.0000000000 0.0013997441 -0.0000000000 0.1222141987 STRESS TENSOR HA 0.0611560731 -0.0000000000 -0.0005179092 -0.0000000000 0.0619447169 0.0000000000 -0.0005179092 0.0000000000 -0.0604589256 STRESS TENSOR NL 0.0051061420 -0.0000000000 -0.0000514031 -0.0000000000 0.0051092305 -0.0000000000 -0.0000514031 -0.0000000000 0.0050757879 STRESS TENSOR EW 0.0576538310 -0.0000000000 -0.0008381426 -0.0000000000 0.0587343265 0.0000000000 -0.0008381426 0.0000000000 -0.0695364187 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000014844 0.0000000000 0.0000006776 0.0000000000 -0.0000022436 0.0000000000 0.0000006776 0.0000000000 -0.0000010294 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000014844 0.0000000000 0.0000006776 0.0000000000 -0.0000022436 0.0000000000 0.0000006776 0.0000000000 -0.0000010294 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.30442012 5.40646960 12.02635202 0.3047717 0.7500000 0.2589611 !ion 2 8.42075042 5.40646960 10.61065556 0.5935966 0.7500000 0.2287619 !ion 3 3.81325164 1.80215653 9.29365858 0.2697180 0.2500000 0.2001485 !ion 4 10.47614422 1.80215653 9.11037128 0.7376531 0.2500000 0.1966162 !ion 5 0.06542627 1.80215653 6.84693399 0.0059890 0.2500000 0.1472868 !ion 6 6.98893474 1.80215653 6.16621005 0.4921275 0.2500000 0.1330703 !ion 7 0.00490377 5.40646960 4.20188116 0.0011997 0.7500000 0.0903860 !ion 8 7.13330387 5.40646960 3.59494747 0.5017439 0.7500000 0.0777694 !ion 9 3.37154907 5.40646960 1.28447778 0.2370644 0.7500000 0.0278377 !ion 10 10.87766489 5.40646960 1.26560361 0.7642573 0.7500000 0.0278940 !ion 11 9.79875047 1.80215653 34.42162699 0.6952283 0.2500000 0.7410389 !ion 12 5.68242018 1.80215653 35.83732344 0.4064034 0.2500000 0.7712381 !ion 13 10.28991896 5.40646960 37.15432042 0.7302820 0.7500000 0.7998515 !ion 14 3.62702638 5.40646960 37.33760772 0.2623469 0.7500000 0.8033838 !ion 15 -0.20016036 5.40646960 39.64180702 -0.0059890 0.7500000 0.8527132 !ion 16 7.11423585 5.40646960 40.28176895 0.5078725 0.7500000 0.8669297 !ion 17 -0.13963786 1.80215653 42.28685984 -0.0011997 0.2500000 0.9096140 !ion 18 6.96986672 1.80215653 42.85303154 0.4982561 0.2500000 0.9222306 !ion 19 10.73162152 1.80215653 45.16350122 0.7629356 0.2500000 0.9721623 !ion 20 3.22550571 1.80215653 45.18237540 0.2357427 0.2500000 0.9721060 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05105184 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.002858 0.013725 0.020776 0.067944 0.079328 0.095717 ik = 2 0.026730 0.039645 0.046241 0.095455 0.096719 0.126718 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.04000 8 2 3 13 m_ES_WF_in_Rspace(1) 0.03200 36 3 4 11 betar_dot_Psi 0.03000 10 4 5 26 m_Force_term_drv_of_flmt 0.01500 1 5 6 16 evolve_WFs_in_subspace 0.01300 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00600 2 8 9 10 modified_gram_schmidt 0.00300 2 9 10 23 m_CD_hardpart 0.00100 1 10 11 28 m_Force_term_Elocal_and_Epc 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.304772 0.750000 0.258961 4.3044 5.4065 12.0264 1 1 1 !** 2 0.593597 0.750000 0.228762 8.4208 5.4065 10.6107 1 1 1 !** 3 0.269718 0.250000 0.200149 3.8133 1.8022 9.2937 1 1 1 !** 4 0.737653 0.250000 0.196616 10.4761 1.8022 9.1104 1 1 1 !** 5 0.005989 0.250000 0.147287 0.0654 1.8022 6.8469 1 1 1 !** 6 0.492127 0.250000 0.133070 6.9889 1.8022 6.1662 1 1 1 !** 7 0.001200 0.750000 0.090386 0.0049 5.4065 4.2019 1 1 1 !** 8 0.501744 0.750000 0.077769 7.1333 5.4065 3.5949 1 1 1 !** 9 0.237064 0.750000 0.027838 3.3715 5.4065 1.2845 1 1 1 !** 10 0.764257 0.750000 0.027894 10.8777 5.4065 1.2656 1 1 1 !** 11 0.695228 0.250000 0.741039 9.7988 1.8022 34.4216 1 1 1 !** 12 0.406403 0.250000 0.771238 5.6824 1.8022 35.8373 1 1 1 !** 13 0.730282 0.750000 0.799851 10.2899 5.4065 37.1543 1 1 1 !** 14 0.262347 0.750000 0.803384 3.6270 5.4065 37.3376 1 1 1 !** 15 -0.005989 0.750000 0.852713 -0.2002 5.4065 39.6418 1 1 1 !** 16 0.507873 0.750000 0.866930 7.1142 5.4065 40.2818 1 1 1 !** 17 -0.001200 0.250000 0.909614 -0.1396 1.8022 42.2869 1 1 1 !** 18 0.498256 0.250000 0.922231 6.9699 1.8022 42.8530 1 1 1 !** 19 0.762936 0.250000 0.972162 10.7316 1.8022 45.1635 1 1 1 !** 20 0.235743 0.250000 0.972106 3.2255 1.8022 45.1824 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2379046808 -0.0000000000 -0.0407620056 b_vector -0.0000000000 7.2086261380 -0.0000000000 c_vector -0.1347340857 0.0000000000 46.4887410081 -- stress tensor obtained from iteration_unit_cell 51 -- 0.0000014844 0.0000000000 0.0000006776 0.0000000000 -0.0000022436 0.0000000000 0.0000006776 0.0000000000 -0.0000010294 -- current cps and pos -- 4.3044201232 5.4064696035 12.0263520163 0.3047717418 0.7500000000 0.2589610917 8.4207504174 5.4064696035 10.6106555608 0.5935966443 0.7500000000 0.2287618791 3.8132516353 1.8021565345 9.2936585801 0.2697179500 0.2500000000 0.2001485225 10.4761442194 1.8021565345 9.1103712781 0.7376531420 0.2500000000 0.1966161978 0.0654262725 1.8021565345 6.8469339896 0.0059890010 0.2500000000 0.1472868046 6.9889347409 1.8021565345 6.1662100479 0.4921274585 0.2500000000 0.1330702879 0.0049037723 5.4064696035 4.2018811647 0.0011997442 0.7500000000 0.0903859726 7.1333038744 5.4064696035 3.5949474671 0.5017439165 0.7500000000 0.0777693583 3.3715490720 5.4064696035 1.2844777794 0.2370643602 0.7500000000 0.0278377295 10.8776648861 5.4064696035 1.2656036071 0.7642573399 0.7500000000 0.0278939855 9.7987504719 1.8021565345 34.4216269862 0.6952282582 0.2500000000 0.7410389083 5.6824201777 1.8021565345 35.8373234417 0.4064033557 0.2500000000 0.7712381209 10.2899189598 5.4064696035 37.1543204225 0.7302820500 0.7500000000 0.7998514775 3.6270263757 5.4064696035 37.3376077245 0.2623468580 0.7500000000 0.8033838022 -0.2001603581 5.4064696035 39.6418070185 -0.0059890010 0.7500000000 0.8527131954 7.1142358542 5.4064696035 40.2817689546 0.5078725415 0.7500000000 0.8669297121 -0.1396378579 1.8021565345 42.2868598434 -0.0011997442 0.2500000000 0.9096140274 6.9698667208 1.8021565345 42.8530315355 0.4982560835 0.2500000000 0.9222306417 10.7316215231 1.8021565345 45.1635012231 0.7629356398 0.2500000000 0.9721622705 3.2255057090 1.8021565345 45.1823753955 0.2357426601 0.2500000000 0.9721060145 -- max. stress : 0.0000022436 -- -- force acting on the unit cell -- a_vector 0.0000211067 0.0000000000 0.0000096897 b_vector -0.0000000000 -0.0000161733 0.0000000000 c_vector 0.0000313011 -0.0000000000 -0.0000479483 !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0009544127 -0.0000000000 0.0011369751 b_vector -0.0000000000 -0.0014388682 0.0000000000 c_vector 0.0036934370 0.0000000000 -0.0045922723 max: 0.0045922723 -- new lattice -- a_vector 14.2388590935 -0.0000000000 -0.0396250305 b_vector -0.0000000000 7.2071872698 -0.0000000000 c_vector -0.1310406487 0.0000000000 46.4841487358 -- new cps and pos -- 4.3056674577 5.4053904523 12.0255093144 0.3047717418 0.7500000000 0.2589610917 8.4221618712 5.4053904523 10.6102799285 0.5935966443 0.7500000000 0.2287618791 3.8142482935 1.8017968174 9.2930461061 0.2697179500 0.2500000000 0.2001485225 10.4775744345 1.8017968174 9.1103070562 0.7376531420 0.2500000000 0.1966161978 0.0659759830 1.8017968174 6.8462644178 0.0059890010 0.2500000000 0.1472868046 6.9898959203 1.8017968174 6.1661584896 0.4921274585 0.2500000000 0.1330702879 0.0052387522 5.4053904523 4.2014674518 0.0011997442 0.7500000000 0.0903859726 7.1340699814 5.4053904523 3.5951607993 0.5017439165 0.7500000000 0.0777693583 3.3718781462 5.4053904523 1.2846194772 0.2370643602 0.7500000000 0.0278377295 10.8784973277 5.4053904523 1.2663444518 0.7642573399 0.7500000000 0.0278939855 9.8021509872 1.8017968174 34.4190143909 0.6952282582 0.2500000000 0.7410389083 5.6856565736 1.8017968174 35.8342437767 0.4064033557 0.2500000000 0.7712381209 10.2935701513 5.4053904523 37.1514775991 0.7302820500 0.7500000000 0.7998514775 3.6302440103 5.4053904523 37.3342166491 0.2623468580 0.7500000000 0.8033838022 -0.1970166316 5.4053904523 39.6378843180 -0.0059890010 0.7500000000 0.8527131954 7.1179225245 5.4053904523 40.2783652157 0.5078725415 0.7500000000 0.8669297121 -0.1362794009 1.8017968174 42.2826812840 -0.0011997442 0.2500000000 0.9096140274 6.9737484635 1.8017968174 42.8493629059 0.4982560835 0.2500000000 0.9222306417 10.7359402987 1.8017968174 45.1599042280 0.7629356398 0.2500000000 0.9721622705 3.2293211171 1.8017968174 45.1781792534 0.2357426601 0.2500000000 0.9721060145 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4413 0.0000 0.0004 14.2389 -0.0000 -0.1310 0.0000 0.8718 0.0000 -0.0000 7.2072 0.0000 0.0012 -0.0000 0.1352 -0.0396 -0.0000 46.4841 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.23891 a2= 7.20719 a3= 46.48433 a.u. a = 90.00000 b = 90.32097 g = 90.00000 deg. axis angle 18.83444 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4413 0.0000 0.0004 14.2389 -0.0000 -0.1310 0.0000 0.8718 0.0000 -0.0000 7.2072 0.0000 0.0012 -0.0000 0.1352 -0.0396 -0.0000 46.4841 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.305667458 5.405390452 12.025509314 0.000000000 2 8.422161871 5.405390452 10.610279929 0.000000000 3 3.814248294 1.801796817 9.293046106 0.000000000 4 10.477574435 1.801796817 9.110307056 0.000000000 5 0.065975983 1.801796817 6.846264418 0.000000000 6 6.989895920 1.801796817 6.166158490 0.000000000 7 0.005238752 5.405390452 4.201467452 0.000000000 8 7.134069981 5.405390452 3.595160799 0.000000000 9 3.371878146 5.405390452 1.284619477 0.000000000 10 10.878497328 5.405390452 1.266344452 0.000000000 11 9.802150987 1.801796817 34.419014391 0.000000000 12 5.685656574 1.801796817 35.834243777 0.000000000 13 10.293570151 5.405390452 37.151477599 0.000000000 14 3.630244010 5.405390452 37.334216649 0.000000000 15 -0.197016632 5.405390452 39.637884318 0.000000000 16 7.117922525 5.405390452 40.278365216 0.000000000 17 -0.136279401 1.801796817 42.282681284 0.000000000 18 6.973748464 1.801796817 42.849362906 0.000000000 19 10.735940299 1.801796817 45.159904228 0.000000000 20 3.229321117 1.801796817 45.178179253 0.000000000 === Symmetrized internal coordinates === 1 0.304771742 0.750000000 0.258961092 2 0.593596644 0.750000000 0.228761879 3 0.269717950 0.250000000 0.200148522 4 0.737653142 0.250000000 0.196616198 5 0.005989001 0.250000000 0.147286805 6 0.492127458 0.250000000 0.133070288 7 0.001199744 0.750000000 0.090385973 8 0.501743917 0.750000000 0.077769358 9 0.237064360 0.750000000 0.027837730 10 0.764257340 0.750000000 0.027893986 11 0.695228258 0.250000000 0.741038908 12 0.406403356 0.250000000 0.771238121 13 0.730282050 0.750000000 0.799851478 14 0.262346858 0.750000000 0.803383802 15 -0.005989001 0.750000000 0.852713195 16 0.507872542 0.750000000 0.866929712 17 -0.001199744 0.250000000 0.909614027 18 0.498256083 0.250000000 0.922230642 19 0.762935640 0.250000000 0.972162270 20 0.235742660 0.250000000 0.972106014 === Lattice parameters === a ,b ,c = 14.23891423 7.20718727 46.48433344 Bohr alpha,beta,gamma = 90.00000000 90.32096548 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 3.6036 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 3.6036 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 60 KNXP,KNYP,KNZP = 19 10 60 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 60 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5175 41211 41211 !pwBS kgp_reduced = 41211 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 41211 !kgp = 41211 !kgp_reduced = 41211 !|| ista_kngp, iend_kngp = 1, 2061, mp_kngp = 2061, kngp = 41211 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 632 n_rGpv = 19 10 60 mmdim = 38 20 120 !pwBS: g_list size = 38 20 120 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 78069888 91788992 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 72363584 78115328 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1101 -0.3269 0.0673 -0.2500 -0.3750 0.5000 0.5000 2 -0.1101 -0.1090 0.0673 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5184 5184 6465 !# JJT(=sum(iba)) = 10321 MEAN GRV = 3.99998254 !# pwbs kg_gamma = 0 ! iba( 1) = 5137, nbase( 5137, 1) = 6465 ! iba( 2) = 5184, nbase( 5184, 2) = 5865 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2061, mp_kgpm = 2061, kgpm = 41211 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5137 <> !|| ik = 2 iba( 2) = 5184 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002001553965 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2001553965D-02 alf = 2.166667 aamin = 13.000000 ! kg = 41211 newldg = 13711 Ewald sum = 0.223552186330D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 16 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.87800 1 1 2 8 m_XC_cal_potential 0.08700 4 2 3 15 m_ES_Vnonlocal_W 0.04000 8 3 4 13 m_ES_WF_in_Rspace(1) 0.03600 42 4 5 11 betar_dot_Psi 0.03600 12 5 6 2 m_PP_vanderbilt_type 0.01700 2 6 7 26 m_Force_term_drv_of_flmt 0.01500 1 7 8 16 evolve_WFs_in_subspace 0.01300 2 8 9 12 energy_eigen_values 0.01100 4 9 10 4 m_PP_local_part 0.01100 1 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00500 4 12 13 23 m_CD_hardpart 0.00100 1 13 14 6 m_IS_structure_factor 0.00100 1 14 15 28 m_Force_term_Elocal_and_Epc 0.00100 1 15 16 30 m_CD_wd_chgq 0.00100 1 16 <> ---- iteration(total, unitcell, ionic, elelctronic) = 2267 52 1 1 ---- TOTAL ENERGY FOR 2267 -TH ITER= -48.806172886929 edel = 0.297990D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.542773365328 HA= 231.387269839147 XC= -21.946271397507 LO= -550.821004861617 NL= 17.478915511665 EW= 223.552186330314 PC= 0.000000000000 EN= -0.000041674259 PHYSICALLY CORRECT ENERGY = -48.806152049799 ### Warning(4202): Number of <> = 1231, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 2267) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06000 22.90 6 1 2 17 decide_correction_vector 0.05500 20.99 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.03 54 3 4 15 m_ES_Vnonlocal_W 0.04200 16.03 8 4 5 20 prepare_Hloc_phi 0.03900 14.89 6 5 6 11 betar_dot_Psi 0.03000 11.45 10 6 7 8 m_XC_cal_potential 0.02400 9.16 2 7 8 16 evolve_WFs_in_subspace 0.01300 4.96 2 8 9 22 m_CD_softpart 0.00800 3.05 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.67 6 10 Total cputime of ( 2267 )-th iteration 0.26200 / 490.844 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2268 52 1 2 ---- TOTAL ENERGY FOR 2268 -TH ITER= -76.031082241641 edel = -0.272249D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.725401208862 HA= 318.140409935157 XC= -24.256714665528 LO= -646.899929609179 NL= 20.707566371801 EW= 223.552186330314 PC= 0.000000000000 EN= -0.000001813068 PHYSICALLY CORRECT ENERGY = -76.031081335107 ### Warning(4202): Number of <> = 42, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2269 52 1 3 ---- TOTAL ENERGY FOR 2269 -TH ITER= -77.757335596608 edel = -0.172625D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.668015991041 HA= 315.942816985798 XC= -24.373019102509 LO= -644.183057385977 NL= 19.635721584725 EW= 223.552186330314 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2270 52 1 4 ---- TOTAL ENERGY FOR 2270 -TH ITER= -78.190504317779 edel = -0.433169D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.203476123319 HA= 313.236157406629 XC= -24.267657986081 LO= -640.808673957866 NL= 18.894007765906 EW= 223.552186330314 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2271 52 1 5 ---- TOTAL ENERGY FOR 2271 -TH ITER= -78.442349796674 edel = -0.251845D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.330598750901 HA= 309.028094883880 XC= -23.960320559121 LO= -635.038794618326 NL= 17.645885415678 EW= 223.552186330314 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2272 52 1 6 ---- TOTAL ENERGY FOR 2272 -TH ITER= -78.471473367555 edel = -0.291236D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.332381891897 HA= 308.406978793821 XC= -23.959397266068 LO= -634.410013022985 NL= 17.606389905466 EW= 223.552186330314 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2273 52 1 7 ---- TOTAL ENERGY FOR 2273 -TH ITER= -78.521005286886 edel = -0.495319D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.300742853343 HA= 306.527391859063 XC= -23.948294587265 LO= -632.433182210555 NL= 17.480150468214 EW= 223.552186330314 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2274 52 1 8 ---- TOTAL ENERGY FOR 2274 -TH ITER= -78.535602708061 edel = -0.145974D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.266840127226 HA= 305.864659276533 XC= -23.935669609154 LO= -631.732260263384 NL= 17.448641430403 EW= 223.552186330314 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 2274) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.07100 25.63 6 1 2 17 decide_correction_vector 0.05900 21.30 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 15.52 54 3 4 15 m_ES_Vnonlocal_W 0.04200 15.16 8 4 5 20 prepare_Hloc_phi 0.03900 14.08 6 5 6 11 betar_dot_Psi 0.02900 10.47 10 6 7 8 m_XC_cal_potential 0.02300 8.30 2 7 8 16 evolve_WFs_in_subspace 0.01300 4.69 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 3.97 6 9 10 22 m_CD_softpart 0.00800 2.89 1 10 Total cputime of ( 2274 )-th iteration 0.27700 / 492.687 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2275 52 1 9 ---- TOTAL ENERGY FOR 2275 -TH ITER= -78.574714635821 edel = -0.391119D-01 : SOLVER = SUBMAT + RMM3 KI= 30.180572000629 HA= 303.404418073607 XC= -23.902926130336 LO= -629.231779342135 NL= 17.422814432100 EW= 223.552186330314 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1411, (node 0) = 0 << CPU Time Consumption -- TOP 8 Subroutines ( 2275) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 23.30 8 1 2 8 m_XC_cal_potential 0.03400 19.32 2 2 3 13 m_ES_WF_in_Rspace(1) 0.03300 18.75 36 3 4 11 betar_dot_Psi 0.02900 16.48 10 4 5 16 evolve_WFs_in_subspace 0.01300 7.39 2 5 6 22 m_CD_softpart 0.01100 6.25 1 6 7 12 energy_eigen_values 0.00500 2.84 2 7 8 10 modified_gram_schmidt 0.00400 2.27 2 8 Total cputime of ( 2275 )-th iteration 0.17600 / 492.863 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2276 52 1 10 ---- TOTAL ENERGY FOR 2276 -TH ITER= -78.589581746591 edel = -0.148671D-01 : SOLVER = SUBMAT + RMM3 KI= 30.132316751933 HA= 301.799348040344 XC= -23.885365776039 LO= -627.592818533390 NL= 17.404751440247 EW= 223.552186330314 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1060, (node 0) = 0 << CPU Time Consumption -- TOP 8 Subroutines ( 2276) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.31 8 1 2 11 betar_dot_Psi 0.03000 18.52 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02500 15.43 36 3 4 8 m_XC_cal_potential 0.02300 14.20 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.02 2 5 6 22 m_CD_softpart 0.00700 4.32 1 6 7 10 modified_gram_schmidt 0.00500 3.09 2 7 8 12 energy_eigen_values 0.00500 3.09 2 8 Total cputime of ( 2276 )-th iteration 0.16200 / 493.025 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2277 52 1 11 ---- TOTAL ENERGY FOR 2277 -TH ITER= -78.596155792437 edel = -0.657405D-02 : SOLVER = SUBMAT + RMM3 KI= 30.125917383644 HA= 301.311620405752 XC= -23.881996405021 LO= -627.103772644827 NL= 17.399889137700 EW= 223.552186330314 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3038, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2278 52 1 12 ---- TOTAL ENERGY FOR 2278 -TH ITER= -78.600147904206 edel = -0.399211D-02 : SOLVER = SUBMAT + RMM3 KI= 30.114377510528 HA= 300.246522604611 XC= -23.877244750835 LO= -626.033721859244 NL= 17.397732260420 EW= 223.552186330314 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3757, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2279 52 1 13 ---- TOTAL ENERGY FOR 2279 -TH ITER= -78.603455723078 edel = -0.330782D-02 : SOLVER = SUBMAT + RMM3 KI= 30.095728094137 HA= 299.700918678617 XC= -23.869352855134 LO= -625.482031989378 NL= 17.399096018367 EW= 223.552186330314 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4184, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2280 52 1 14 ---- TOTAL ENERGY FOR 2280 -TH ITER= -78.604183211458 edel = -0.727488D-03 : SOLVER = SUBMAT + RMM3 KI= 30.080266938572 HA= 299.467964186025 XC= -23.862463098110 LO= -625.233552515282 NL= 17.391414947023 EW= 223.552186330314 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3092, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2281 52 1 15 ---- TOTAL ENERGY FOR 2281 -TH ITER= -78.604808310866 edel = -0.625099D-03 : SOLVER = SUBMAT + RMM3 KI= 30.061818750413 HA= 299.295476740151 XC= -23.855991315685 LO= -625.033878953988 NL= 17.375580137928 EW= 223.552186330314 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2993, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2282 52 1 16 ---- TOTAL ENERGY FOR 2282 -TH ITER= -78.604936921026 edel = -0.128610D-03 : SOLVER = SUBMAT + RMM3 KI= 30.053138637945 HA= 299.211727479336 XC= -23.852937426666 LO= -624.940391496697 NL= 17.371339554744 EW= 223.552186330314 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 299, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 2282) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04300 24.43 8 1 2 11 betar_dot_Psi 0.03300 18.75 10 2 3 13 m_ES_WF_in_Rspace(1) 0.03000 17.05 36 3 4 8 m_XC_cal_potential 0.02400 13.64 2 4 5 16 evolve_WFs_in_subspace 0.01700 9.66 2 5 6 22 m_CD_softpart 0.00700 3.98 1 6 7 12 energy_eigen_values 0.00500 2.84 2 7 8 10 modified_gram_schmidt 0.00400 2.27 2 8 9 25 m_CD_mix_pulay 0.00100 0.57 1 9 Total cputime of ( 2282 )-th iteration 0.17600 / 494.010 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2283 52 1 17 ---- TOTAL ENERGY FOR 2283 -TH ITER= -78.605111436072 edel = -0.174515D-03 : SOLVER = SUBMAT + RMM3 KI= 30.049606415596 HA= 299.104320005860 XC= -23.851949371863 LO= -624.830237511991 NL= 17.370962696013 EW= 223.552186330314 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 2283) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 24.54 8 1 2 11 betar_dot_Psi 0.03100 19.02 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02600 15.95 36 3 4 8 m_XC_cal_potential 0.02300 14.11 2 4 5 16 evolve_WFs_in_subspace 0.01300 7.98 2 5 6 22 m_CD_softpart 0.00700 4.29 1 6 7 10 modified_gram_schmidt 0.00500 3.07 2 7 8 12 energy_eigen_values 0.00500 3.07 2 8 9 23 m_CD_hardpart 0.00100 0.61 1 9 10 25 m_CD_mix_pulay 0.00100 0.61 1 10 Total cputime of ( 2283 )-th iteration 0.16300 / 494.173 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2284 52 1 18 ---- TOTAL ENERGY FOR 2284 -TH ITER= -78.605188676090 edel = -0.772400D-04 : SOLVER = SUBMAT + RMM3 KI= 30.044440713122 HA= 298.938793959359 XC= -23.849980916186 LO= -624.659287804700 NL= 17.368659042000 EW= 223.552186330314 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2285 52 1 19 ---- TOTAL ENERGY FOR 2285 -TH ITER= -78.605200839643 edel = -0.121636D-04 : SOLVER = SUBMAT + RMM3 KI= 30.045521137012 HA= 298.926674938898 XC= -23.850161616037 LO= -624.650478710647 NL= 17.371057080817 EW= 223.552186330314 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2286 52 1 20 ---- TOTAL ENERGY FOR 2286 -TH ITER= -78.605204469059 edel = -0.362942D-05 : SOLVER = SUBMAT + RMM3 KI= 30.043940895331 HA= 298.859853913311 XC= -23.849498792594 LO= -624.581704616591 NL= 17.370017801170 EW= 223.552186330314 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2287 52 1 21 ---- TOTAL ENERGY FOR 2287 -TH ITER= -78.605209546096 edel = -0.507704D-05 : SOLVER = SUBMAT + RMM3 KI= 30.044837400521 HA= 298.876565259239 XC= -23.849886709575 LO= -624.599419338403 NL= 17.370507511808 EW= 223.552186330314 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2288 52 1 22 ---- TOTAL ENERGY FOR 2288 -TH ITER= -78.605210837205 edel = -0.129111D-05 : SOLVER = SUBMAT + RMM3 KI= 30.045080248969 HA= 298.880480672427 XC= -23.849956704863 LO= -624.603564182466 NL= 17.370562798415 EW= 223.552186330314 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2289 52 1 23 ---- TOTAL ENERGY FOR 2289 -TH ITER= -78.605211861949 edel = -0.102474D-05 : SOLVER = SUBMAT + RMM3 KI= 30.045040633375 HA= 298.888607153835 XC= -23.849944232916 LO= -624.611613539689 NL= 17.370511793132 EW= 223.552186330314 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2290 52 1 24 ---- TOTAL ENERGY FOR 2290 -TH ITER= -78.605212181209 edel = -0.319260D-06 : SOLVER = SUBMAT + RMM3 KI= 30.044919750123 HA= 298.900554728666 XC= -23.849898046261 LO= -624.623414863615 NL= 17.370439919565 EW= 223.552186330314 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2291 52 1 25 ---- TOTAL ENERGY FOR 2291 -TH ITER= -78.605212381389 edel = -0.200180D-06 : SOLVER = SUBMAT + RMM3 KI= 30.044928149071 HA= 298.898891629766 XC= -23.849899466551 LO= -624.621775219920 NL= 17.370456195931 EW= 223.552186330314 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2292 52 1 26 ---- TOTAL ENERGY FOR 2292 -TH ITER= -78.605212465606 edel = -0.842175D-07 : SOLVER = SUBMAT + RMM3 KI= 30.044840846498 HA= 298.896508505490 XC= -23.849863919887 LO= -624.619294116422 NL= 17.370409888400 EW= 223.552186330314 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2293 52 1 27 ---- TOTAL ENERGY FOR 2293 -TH ITER= -78.605212516998 edel = -0.513918D-07 : SOLVER = SUBMAT + RMM3 KI= 30.044824566733 HA= 298.897016935314 XC= -23.849856236113 LO= -624.619801358908 NL= 17.370417245662 EW= 223.552186330314 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2294 52 1 28 ---- TOTAL ENERGY FOR 2294 -TH ITER= -78.605212545368 edel = -0.283705D-07 : SOLVER = SUBMAT + RMM3 KI= 30.044822001384 HA= 298.894839050964 XC= -23.849854712852 LO= -624.617628654100 NL= 17.370423438922 EW= 223.552186330314 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2295 52 1 29 ---- TOTAL ENERGY FOR 2295 -TH ITER= -78.605212559269 edel = -0.139002D-07 : SOLVER = SUBMAT + RMM3 KI= 30.044810468152 HA= 298.893423374986 XC= -23.849849868805 LO= -624.616201129713 NL= 17.370418265797 EW= 223.552186330314 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2296 52 1 30 ---- TOTAL ENERGY FOR 2296 -TH ITER= -78.605212567834 edel = -0.856554D-08 : SOLVER = SUBMAT + RMM3 KI= 30.044808099205 HA= 298.894183141347 XC= -23.849848715418 LO= -624.616959696767 NL= 17.370418273485 EW= 223.552186330314 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2297 52 1 31 ---- TOTAL ENERGY FOR 2297 -TH ITER= -78.605212573142 edel = -0.530787D-08 : SOLVER = SUBMAT + RMM3 KI= 30.044811537314 HA= 298.893993354128 XC= -23.849850392041 LO= -624.616775899658 NL= 17.370422496801 EW= 223.552186330314 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2298 52 1 32 ---- TOTAL ENERGY FOR 2298 -TH ITER= -78.605212575181 edel = -0.203917D-08 : SOLVER = SUBMAT + RMM3 KI= 30.044808789700 HA= 298.894120871377 XC= -23.849849138012 LO= -624.616901325975 NL= 17.370421897415 EW= 223.552186330314 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2299 52 1 33 ---- TOTAL ENERGY FOR 2299 -TH ITER= -78.605212577347 edel = -0.216538D-08 : SOLVER = SUBMAT + RMM3 KI= 30.044808086629 HA= 298.894313093554 XC= -23.849848824134 LO= -624.617092316505 NL= 17.370421052796 EW= 223.552186330314 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2300 52 1 34 ---- TOTAL ENERGY FOR 2300 -TH ITER= -78.605212578012 edel = -0.664969D-09 : SOLVER = SUBMAT + RMM3 KI= 30.044804882022 HA= 298.894126507364 XC= -23.849847557825 LO= -624.616902585181 NL= 17.370419845293 EW= 223.552186330314 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.6650D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.993531329738D-03 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 2300 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.305667 5.405390 12.025509 -0.000016 0.000000 0.000993 0.000994 !forc 2 11 9.802151 1.801797 34.419014 0.000016 0.000000 -0.000993 0.000994 !forc 3 2 8.422162 5.405390 10.610280 -0.000030 0.000000 0.000905 0.000905 !forc 4 12 5.685657 1.801797 35.834244 0.000030 0.000000 -0.000905 0.000905 !forc 5 3 3.814248 1.801797 9.293046 -0.000002 0.000000 0.000726 0.000726 !forc 6 13 10.293570 5.405390 37.151478 0.000002 0.000000 -0.000726 0.000726 !forc 7 4 10.477574 1.801797 9.110307 0.000013 0.000000 0.000690 0.000690 !forc 8 14 3.630244 5.405390 37.334217 -0.000013 0.000000 -0.000690 0.000690 !forc 9 5 0.065976 1.801797 6.846264 0.000047 0.000000 0.000631 0.000633 !forc 10 15 -0.197017 5.405390 39.637884 -0.000047 0.000000 -0.000631 0.000633 STRESS TENSOR KI 0.0041727852 -0.0000000000 0.0000097454 -0.0000000000 0.0041829427 -0.0000000000 0.0000097454 -0.0000000000 0.0042409756 STRESS TENSOR G1 -0.0004139963 0.0000000000 -0.0000044357 0.0000000000 -0.0004122933 0.0000000000 -0.0000044357 0.0000000000 -0.0004239261 STRESS TENSOR G2 0.0002933723 -0.0000000000 0.0000029425 -0.0000000000 0.0002932535 -0.0000000000 0.0000029425 -0.0000000000 0.0002993674 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014111070 0.0000000000 -0.0000000000 0.0000000000 -0.0014111070 0.0000000000 0.0000000000 0.0000000000 -0.0014111070 STRESS TENSOR XC -0.0015317310 0.0000000000 -0.0000014932 0.0000000000 -0.0015301468 0.0000000000 -0.0000014932 0.0000000000 -0.0015356657 STRESS TENSOR LO -0.1265858587 0.0000000000 0.0013811057 0.0000000000 -0.1284776978 0.0000000000 0.0013811057 0.0000000000 0.1222467653 STRESS TENSOR HA 0.0611712715 -0.0000000000 -0.0005084738 -0.0000000000 0.0619611121 -0.0000000000 -0.0005084738 -0.0000000000 -0.0604746357 STRESS TENSOR NL 0.0051074756 -0.0000000000 -0.0000515624 -0.0000000000 0.0051109145 -0.0000000000 -0.0000515624 -0.0000000000 0.0050772187 STRESS TENSOR EW 0.0576674958 -0.0000000000 -0.0008289030 -0.0000000000 0.0587514910 -0.0000000000 -0.0008289030 -0.0000000000 -0.0695553005 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000014385 0.0000000000 0.0000004187 0.0000000000 -0.0000013844 0.0000000000 0.0000004187 0.0000000000 -0.0000006423 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000014385 0.0000000000 0.0000004187 0.0000000000 -0.0000013844 0.0000000000 0.0000004187 0.0000000000 -0.0000006423 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.30566746 5.40539045 12.02550931 0.3047717 0.7500000 0.2589611 !ion 2 8.42216187 5.40539045 10.61027993 0.5935966 0.7500000 0.2287619 !ion 3 3.81424829 1.80179682 9.29304611 0.2697180 0.2500000 0.2001485 !ion 4 10.47757443 1.80179682 9.11030706 0.7376531 0.2500000 0.1966162 !ion 5 0.06597598 1.80179682 6.84626442 0.0059890 0.2500000 0.1472868 !ion 6 6.98989592 1.80179682 6.16615849 0.4921275 0.2500000 0.1330703 !ion 7 0.00523875 5.40539045 4.20146745 0.0011997 0.7500000 0.0903860 !ion 8 7.13406998 5.40539045 3.59516080 0.5017439 0.7500000 0.0777694 !ion 9 3.37187815 5.40539045 1.28461948 0.2370644 0.7500000 0.0278377 !ion 10 10.87849733 5.40539045 1.26634445 0.7642573 0.7500000 0.0278940 !ion 11 9.80215099 1.80179682 34.41901439 0.6952283 0.2500000 0.7410389 !ion 12 5.68565657 1.80179682 35.83424378 0.4064034 0.2500000 0.7712381 !ion 13 10.29357015 5.40539045 37.15147760 0.7302820 0.7500000 0.7998515 !ion 14 3.63024401 5.40539045 37.33421665 0.2623469 0.7500000 0.8033838 !ion 15 -0.19701663 5.40539045 39.63788432 -0.0059890 0.7500000 0.8527132 !ion 16 7.11792252 5.40539045 40.27836522 0.5078725 0.7500000 0.8669297 !ion 17 -0.13627940 1.80179682 42.28268128 -0.0011997 0.2500000 0.9096140 !ion 18 6.97374846 1.80179682 42.84936291 0.4982561 0.2500000 0.9222306 !ion 19 10.73594030 1.80179682 45.15990423 0.7629356 0.2500000 0.9721623 !ion 20 3.22932112 1.80179682 45.17817925 0.2357427 0.2500000 0.9721060 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05116688 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.002889 0.013788 0.020833 0.067981 0.079360 0.095769 ik = 2 0.026777 0.039711 0.046305 0.095525 0.096797 0.126880 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.04100 8 2 3 11 betar_dot_Psi 0.03000 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02600 36 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01300 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00600 2 8 9 10 modified_gram_schmidt 0.00600 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 30 m_CD_wd_chgq 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.304772 0.750000 0.258961 4.3057 5.4054 12.0255 1 1 1 !** 2 0.593597 0.750000 0.228762 8.4222 5.4054 10.6103 1 1 1 !** 3 0.269718 0.250000 0.200149 3.8142 1.8018 9.2930 1 1 1 !** 4 0.737653 0.250000 0.196616 10.4776 1.8018 9.1103 1 1 1 !** 5 0.005989 0.250000 0.147287 0.0660 1.8018 6.8463 1 1 1 !** 6 0.492127 0.250000 0.133070 6.9899 1.8018 6.1662 1 1 1 !** 7 0.001200 0.750000 0.090386 0.0052 5.4054 4.2015 1 1 1 !** 8 0.501744 0.750000 0.077769 7.1341 5.4054 3.5952 1 1 1 !** 9 0.237064 0.750000 0.027838 3.3719 5.4054 1.2846 1 1 1 !** 10 0.764257 0.750000 0.027894 10.8785 5.4054 1.2663 1 1 1 !** 11 0.695228 0.250000 0.741039 9.8022 1.8018 34.4190 1 1 1 !** 12 0.406403 0.250000 0.771238 5.6857 1.8018 35.8342 1 1 1 !** 13 0.730282 0.750000 0.799851 10.2936 5.4054 37.1515 1 1 1 !** 14 0.262347 0.750000 0.803384 3.6302 5.4054 37.3342 1 1 1 !** 15 -0.005989 0.750000 0.852713 -0.1970 5.4054 39.6379 1 1 1 !** 16 0.507873 0.750000 0.866930 7.1179 5.4054 40.2784 1 1 1 !** 17 -0.001200 0.250000 0.909614 -0.1363 1.8018 42.2827 1 1 1 !** 18 0.498256 0.250000 0.922231 6.9737 1.8018 42.8494 1 1 1 !** 19 0.762936 0.250000 0.972162 10.7359 1.8018 45.1599 1 1 1 !** 20 0.235743 0.250000 0.972106 3.2293 1.8018 45.1782 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2388590935 -0.0000000000 -0.0396250305 b_vector -0.0000000000 7.2071872698 -0.0000000000 c_vector -0.1310406487 0.0000000000 46.4841487358 -- stress tensor obtained from iteration_unit_cell 52 -- 0.0000014385 0.0000000000 0.0000004187 0.0000000000 -0.0000013844 0.0000000000 0.0000004187 0.0000000000 -0.0000006423 -- current cps and pos -- 4.3056674577 5.4053904523 12.0255093144 0.3047717418 0.7500000000 0.2589610917 8.4221618712 5.4053904523 10.6102799285 0.5935966443 0.7500000000 0.2287618791 3.8142482935 1.8017968174 9.2930461061 0.2697179500 0.2500000000 0.2001485225 10.4775744345 1.8017968174 9.1103070562 0.7376531420 0.2500000000 0.1966161978 0.0659759830 1.8017968174 6.8462644178 0.0059890010 0.2500000000 0.1472868046 6.9898959203 1.8017968174 6.1661584896 0.4921274585 0.2500000000 0.1330702879 0.0052387522 5.4053904523 4.2014674518 0.0011997442 0.7500000000 0.0903859726 7.1340699814 5.4053904523 3.5951607993 0.5017439165 0.7500000000 0.0777693583 3.3718781462 5.4053904523 1.2846194772 0.2370643602 0.7500000000 0.0278377295 10.8784973277 5.4053904523 1.2663444518 0.7642573399 0.7500000000 0.0278939855 9.8021509872 1.8017968174 34.4190143909 0.6952282582 0.2500000000 0.7410389083 5.6856565736 1.8017968174 35.8342437767 0.4064033557 0.2500000000 0.7712381209 10.2935701513 5.4053904523 37.1514775991 0.7302820500 0.7500000000 0.7998514775 3.6302440103 5.4053904523 37.3342166491 0.2623468580 0.7500000000 0.8033838022 -0.1970166316 5.4053904523 39.6378843180 -0.0059890010 0.7500000000 0.8527131954 7.1179225245 5.4053904523 40.2783652157 0.5078725415 0.7500000000 0.8669297121 -0.1362794009 1.8017968174 42.2826812840 -0.0011997442 0.2500000000 0.9096140274 6.9737484635 1.8017968174 42.8493629059 0.4982560835 0.2500000000 0.9222306417 10.7359402987 1.8017968174 45.1599042280 0.7629356398 0.2500000000 0.9721622705 3.2293211171 1.8017968174 45.1781792534 0.2357426601 0.2500000000 0.9721060145 -- max. stress : 0.0000014385 -- -- force acting on the unit cell -- a_vector 0.0000204653 0.0000000000 0.0000059879 b_vector -0.0000000000 -0.0000099775 0.0000000000 c_vector 0.0000192765 -0.0000000000 -0.0000299117 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0006261570 -0.0000000000 0.0007256512 b_vector -0.0000000000 -0.0009197750 0.0000000000 c_vector 0.0023570860 0.0000000000 -0.0029347085 max: 0.0029347085 -- new lattice -- a_vector 14.2394852505 -0.0000000000 -0.0388993794 b_vector -0.0000000000 7.2062674947 -0.0000000000 c_vector -0.1286835627 0.0000000000 46.4812140273 -- new cps and pos -- 4.3064686862 5.4047006211 12.0249704970 0.3047717418 0.7500000000 0.2589610917 8.4230727673 5.4047006211 10.6100393232 0.5935966443 0.7500000000 0.2287618791 3.8148889466 1.8015668737 9.2926544497 0.2697179500 0.2500000000 0.2001485225 10.4784997625 1.8015668737 9.1102653238 0.7376531420 0.2500000000 0.1966161978 0.0663269007 1.8015668737 6.8458365199 0.0059890010 0.2500000000 0.1472868046 6.9905177275 1.8015668737 6.1661250799 0.4921274585 0.2500000000 0.1330702879 0.0054525509 5.4047006211 4.2012030659 0.0011997442 0.7500000000 0.0903859726 7.1345674609 5.4047006211 3.5952966600 0.5017439165 0.7500000000 0.0777693583 3.3720922016 5.4047006211 1.2847098076 0.2370643602 0.7500000000 0.0278377295 10.8790416213 5.4047006211 1.2668171754 0.7642573399 0.7500000000 0.0278939855 9.8043330016 1.8015668737 34.4173441510 0.6952282582 0.2500000000 0.7410389083 5.6877289205 1.8015668737 35.8322753248 0.4064033557 0.2500000000 0.7712381209 10.2959127412 5.4047006211 37.1496601983 0.7302820500 0.7500000000 0.7998514775 3.6323019253 5.4047006211 37.3320493241 0.2623468580 0.7500000000 0.8033838022 -0.1950104634 5.4047006211 39.6353775074 -0.0059890010 0.7500000000 0.8527131954 7.1202839603 5.4047006211 40.2761895680 0.5078725415 0.7500000000 0.8669297121 -0.1341361136 1.8015668737 42.2800109614 -0.0011997442 0.2500000000 0.9096140274 6.9762342269 1.8015668737 42.8470179880 0.4982560835 0.2500000000 0.9222306417 10.7387094862 1.8015668737 45.1576048403 0.7629356398 0.2500000000 0.9721622705 3.2317600665 1.8015668737 45.1754974726 0.2357426601 0.2500000000 0.9721060145 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4413 0.0000 0.0004 14.2395 -0.0000 -0.1287 0.0000 0.8719 0.0000 -0.0000 7.2063 0.0000 0.0012 -0.0000 0.1352 -0.0389 -0.0000 46.4812 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.23954 a2= 7.20627 a3= 46.48139 a.u. a = 90.00000 b = 90.31514 g = 90.00000 deg. axis angle 18.83774 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4413 0.0000 0.0004 14.2395 -0.0000 -0.1287 0.0000 0.8719 0.0000 -0.0000 7.2063 0.0000 0.0012 -0.0000 0.1352 -0.0389 -0.0000 46.4812 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.306468686 5.404700621 12.024970497 0.000000000 2 8.423072767 5.404700621 10.610039323 0.000000000 3 3.814888947 1.801566874 9.292654450 0.000000000 4 10.478499762 1.801566874 9.110265324 0.000000000 5 0.066326901 1.801566874 6.845836520 0.000000000 6 6.990517727 1.801566874 6.166125080 0.000000000 7 0.005452551 5.404700621 4.201203066 0.000000000 8 7.134567461 5.404700621 3.595296660 0.000000000 9 3.372092202 5.404700621 1.284709808 0.000000000 10 10.879041621 5.404700621 1.266817175 0.000000000 11 9.804333002 1.801566874 34.417344151 0.000000000 12 5.687728920 1.801566874 35.832275325 0.000000000 13 10.295912741 5.404700621 37.149660198 0.000000000 14 3.632301925 5.404700621 37.332049324 0.000000000 15 -0.195010463 5.404700621 39.635377507 0.000000000 16 7.120283960 5.404700621 40.276189568 0.000000000 17 -0.134136114 1.801566874 42.280010961 0.000000000 18 6.976234227 1.801566874 42.847017988 0.000000000 19 10.738709486 1.801566874 45.157604840 0.000000000 20 3.231760067 1.801566874 45.175497473 0.000000000 === Symmetrized internal coordinates === 1 0.304771742 0.750000000 0.258961092 2 0.593596644 0.750000000 0.228761879 3 0.269717950 0.250000000 0.200148522 4 0.737653142 0.250000000 0.196616198 5 0.005989001 0.250000000 0.147286805 6 0.492127458 0.250000000 0.133070288 7 0.001199744 0.750000000 0.090385973 8 0.501743917 0.750000000 0.077769358 9 0.237064360 0.750000000 0.027837730 10 0.764257340 0.750000000 0.027893986 11 0.695228258 0.250000000 0.741038908 12 0.406403356 0.250000000 0.771238121 13 0.730282050 0.750000000 0.799851478 14 0.262346858 0.750000000 0.803383802 15 -0.005989001 0.750000000 0.852713195 16 0.507872542 0.750000000 0.866929712 17 -0.001199744 0.250000000 0.909614027 18 0.498256083 0.250000000 0.922230642 19 0.762935640 0.250000000 0.972162270 20 0.235742660 0.250000000 0.972106014 === Lattice parameters === a ,b ,c = 14.23953838 7.20626749 46.48139216 Bohr alpha,beta,gamma = 90.00000000 90.31514339 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 3.6031 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 3.6031 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 -0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 60 KNXP,KNYP,KNZP = 19 10 60 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 60 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5175 41211 41211 !pwBS kgp_reduced = 41211 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 41211 !kgp = 41211 !kgp_reduced = 41211 !|| ista_kngp, iend_kngp = 1, 2061, mp_kngp = 2061, kngp = 41211 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 631 n_rGpv = 19 10 60 mmdim = 38 20 120 !pwBS: g_list size = 38 20 120 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 60045440 91788608 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 78240896 78743232 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1101 -0.3270 0.0673 -0.2500 -0.3750 0.5000 0.5000 2 -0.1101 -0.1090 0.0673 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5182 5182 6393 !# JJT(=sum(iba)) = 10317 MEAN GRV = 3.99982578 !# pwbs kg_gamma = 0 ! iba( 1) = 5135, nbase( 5135, 1) = 6393 ! iba( 2) = 5182, nbase( 5182, 2) = 5819 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2061, mp_kgpm = 2061, kgpm = 41211 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5135 <> !|| ik = 2 iba( 2) = 5182 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002001847228 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2001847228D-02 alf = 2.166667 aamin = 13.000000 ! kg = 41211 newldg = 13711 Ewald sum = 0.223555319424D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.88300 1 1 2 8 m_XC_cal_potential 0.08700 4 2 3 15 m_ES_Vnonlocal_W 0.04100 8 3 4 11 betar_dot_Psi 0.03600 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03100 42 5 6 2 m_PP_vanderbilt_type 0.01700 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 16 evolve_WFs_in_subspace 0.01300 2 8 9 12 energy_eigen_values 0.01100 4 9 10 4 m_PP_local_part 0.01000 1 10 11 10 modified_gram_schmidt 0.00800 4 11 12 22 m_CD_softpart 0.00700 1 12 13 25 m_CD_mix_pulay 0.00100 1 13 14 6 m_IS_structure_factor 0.00100 1 14 15 30 m_CD_wd_chgq 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 2301 53 1 1 ---- TOTAL ENERGY FOR 2301 -TH ITER= -47.627592426803 edel = 0.309776D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.932843031794 HA= 225.961220131743 XC= -21.865039694173 LO= -544.417745469105 NL= 17.205810148989 EW= 223.555319423949 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1084, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 2301) >> no id subroutine name time(sec) r(%) count no(2) 1 17 decide_correction_vector 0.05600 21.62 6 1 2 21 evolve_WFs_in_subspace 0.05600 21.62 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.22 54 3 4 15 m_ES_Vnonlocal_W 0.04200 16.22 8 4 5 20 prepare_Hloc_phi 0.04000 15.44 6 5 6 11 betar_dot_Psi 0.03000 11.58 10 6 7 8 m_XC_cal_potential 0.02300 8.88 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.41 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00900 3.47 6 9 10 22 m_CD_softpart 0.00700 2.70 1 10 Total cputime of ( 2301 )-th iteration 0.25900 / 498.299 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2302 53 1 2 ---- TOTAL ENERGY FOR 2302 -TH ITER= -75.996452294624 edel = -0.283689D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.804358535475 HA= 314.462301617295 XC= -24.196291141536 LO= -643.315880304510 NL= 20.693739574704 EW= 223.555319423949 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 64, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2303 53 1 3 ---- TOTAL ENERGY FOR 2303 -TH ITER= -77.742681768650 edel = -0.174623D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.649039567694 HA= 315.313021834932 XC= -24.347085053433 LO= -643.598460528178 NL= 19.685841666156 EW= 223.555319423949 PC= 0.000000000000 EN= -0.000358679771 PHYSICALLY CORRECT ENERGY = -77.742502428765 ---- iteration(total, unitcell, ionic, elelctronic) = 2304 53 1 4 ---- TOTAL ENERGY FOR 2304 -TH ITER= -78.144876984732 edel = -0.402195D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.238165331910 HA= 313.938375232448 XC= -24.275293455911 LO= -641.555191579731 NL= 18.953748062603 EW= 223.555319423949 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2305 53 1 5 ---- TOTAL ENERGY FOR 2305 -TH ITER= -78.402540703443 edel = -0.257664D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.322223625001 HA= 310.013318061440 XC= -23.955228176949 LO= -635.973998973604 NL= 17.635825336719 EW= 223.555319423949 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2306 53 1 6 ---- TOTAL ENERGY FOR 2306 -TH ITER= -78.439967700473 edel = -0.374270D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.348939314773 HA= 309.350936785821 XC= -23.964141845495 LO= -635.355111295542 NL= 17.624089916020 EW= 223.555319423949 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2307 53 1 7 ---- TOTAL ENERGY FOR 2307 -TH ITER= -78.528416736324 edel = -0.884490D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.328226826357 HA= 306.112264316351 XC= -23.958952429222 LO= -632.080169933633 NL= 17.514895059873 EW= 223.555319423949 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2308 53 1 8 ---- TOTAL ENERGY FOR 2308 -TH ITER= -78.544733022937 edel = -0.163163D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.285927811498 HA= 305.362736010966 XC= -23.943234457369 LO= -631.277467064684 NL= 17.471985252702 EW= 223.555319423949 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2309 53 1 9 ---- TOTAL ENERGY FOR 2309 -TH ITER= -78.571857993636 edel = -0.271250D-01 : SOLVER = SUBMAT + RMM3 KI= 30.187615555805 HA= 303.627201808449 XC= -23.904969194612 LO= -629.462783073719 NL= 17.425757486493 EW= 223.555319423949 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 753, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 2309) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.47 8 1 2 11 betar_dot_Psi 0.03000 18.63 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 17.39 36 3 4 8 m_XC_cal_potential 0.02400 14.91 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.70 2 5 6 22 m_CD_softpart 0.00700 4.35 1 6 7 12 energy_eigen_values 0.00400 2.48 2 7 8 10 modified_gram_schmidt 0.00300 1.86 2 8 9 25 m_CD_mix_pulay 0.00100 0.62 1 9 Total cputime of ( 2309 )-th iteration 0.16100 / 500.282 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2310 53 1 10 ---- TOTAL ENERGY FOR 2310 -TH ITER= -78.586730420239 edel = -0.148724D-01 : SOLVER = SUBMAT + RMM3 KI= 30.132443205483 HA= 302.117843673633 XC= -23.884582300675 LO= -627.908182981410 NL= 17.400428558781 EW= 223.555319423949 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 664, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2311 53 1 11 ---- TOTAL ENERGY FOR 2311 -TH ITER= -78.594755842936 edel = -0.802542D-02 : SOLVER = SUBMAT + RMM3 KI= 30.139098859655 HA= 301.509282158745 XC= -23.887473187963 LO= -627.318486045316 NL= 17.407502947993 EW= 223.555319423949 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3559, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2312 53 1 12 ---- TOTAL ENERGY FOR 2312 -TH ITER= -78.599161119383 edel = -0.440528D-02 : SOLVER = SUBMAT + RMM3 KI= 30.126730815076 HA= 300.072201303626 XC= -23.882347966194 LO= -625.876481536915 NL= 17.405416841073 EW= 223.555319423949 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3922, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2313 53 1 13 ---- TOTAL ENERGY FOR 2313 -TH ITER= -78.603722129868 edel = -0.456101D-02 : SOLVER = SUBMAT + RMM3 KI= 30.090800039867 HA= 299.437018000624 XC= -23.867296305991 LO= -625.214276631994 NL= 17.394713343676 EW= 223.555319423949 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4390, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2314 53 1 14 ---- TOTAL ENERGY FOR 2314 -TH ITER= -78.604256798442 edel = -0.534669D-03 : SOLVER = SUBMAT + RMM3 KI= 30.067376956459 HA= 299.071136731014 XC= -23.857082562449 LO= -624.825144144644 NL= 17.384136797228 EW= 223.555319423949 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3417, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2315 53 1 15 ---- TOTAL ENERGY FOR 2315 -TH ITER= -78.604714306661 edel = -0.457508D-03 : SOLVER = SUBMAT + RMM3 KI= 30.065402662592 HA= 299.279642758504 XC= -23.857529646590 LO= -625.023209221743 NL= 17.375659716627 EW= 223.555319423949 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2801, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2316 53 1 16 ---- TOTAL ENERGY FOR 2316 -TH ITER= -78.604740072202 edel = -0.257655D-04 : SOLVER = SUBMAT + RMM3 KI= 30.056580175509 HA= 299.304804292136 XC= -23.854433133386 LO= -625.037504662690 NL= 17.370493832281 EW= 223.555319423949 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2317 53 1 17 ---- TOTAL ENERGY FOR 2317 -TH ITER= -78.604958886279 edel = -0.218814D-03 : SOLVER = SUBMAT + RMM3 KI= 30.053475966040 HA= 299.211413142218 XC= -23.853683267451 LO= -624.944746210380 NL= 17.373262059346 EW= 223.555319423949 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2318 53 1 18 ---- TOTAL ENERGY FOR 2318 -TH ITER= -78.605089453619 edel = -0.130567D-03 : SOLVER = SUBMAT + RMM3 KI= 30.046987198027 HA= 299.034676903482 XC= -23.851085235814 LO= -624.761356553704 NL= 17.370368810441 EW= 223.555319423949 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2319 53 1 19 ---- TOTAL ENERGY FOR 2319 -TH ITER= -78.605115338110 edel = -0.258845D-04 : SOLVER = SUBMAT + RMM3 KI= 30.046422079745 HA= 298.989811601208 XC= -23.850650515592 LO= -624.717235660092 NL= 17.371217732672 EW= 223.555319423949 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2320 53 1 20 ---- TOTAL ENERGY FOR 2320 -TH ITER= -78.605142154287 edel = -0.268162D-04 : SOLVER = SUBMAT + RMM3 KI= 30.044763417254 HA= 298.862132296492 XC= -23.849899300318 LO= -624.587955676331 NL= 17.370497684667 EW= 223.555319423949 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2321 53 1 21 ---- TOTAL ENERGY FOR 2321 -TH ITER= -78.605153267023 edel = -0.111127D-04 : SOLVER = SUBMAT + RMM3 KI= 30.046547872622 HA= 298.875937196723 XC= -23.850663103180 LO= -624.603780671862 NL= 17.371486014726 EW= 223.555319423949 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2322 53 1 22 ---- TOTAL ENERGY FOR 2322 -TH ITER= -78.605154393152 edel = -0.112613D-05 : SOLVER = SUBMAT + RMM3 KI= 30.046881351618 HA= 298.878034011669 XC= -23.850751571976 LO= -624.606124287091 NL= 17.371486678679 EW= 223.555319423949 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2323 53 1 23 ---- TOTAL ENERGY FOR 2323 -TH ITER= -78.605156514797 edel = -0.212164D-05 : SOLVER = SUBMAT + RMM3 KI= 30.047180062034 HA= 298.894455749575 XC= -23.850873844616 LO= -624.622875475639 NL= 17.371637569900 EW= 223.555319423949 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2324 53 1 24 ---- TOTAL ENERGY FOR 2324 -TH ITER= -78.605157831890 edel = -0.131709D-05 : SOLVER = SUBMAT + RMM3 KI= 30.046566074187 HA= 298.896476589202 XC= -23.850630785682 LO= -624.624177940226 NL= 17.371288806680 EW= 223.555319423949 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 2324) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 24.12 8 1 2 11 betar_dot_Psi 0.03000 17.65 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02600 15.29 36 3 4 8 m_XC_cal_potential 0.02300 13.53 2 4 5 16 evolve_WFs_in_subspace 0.02200 12.94 2 5 6 22 m_CD_softpart 0.00700 4.12 1 6 7 12 energy_eigen_values 0.00500 2.94 2 7 8 10 modified_gram_schmidt 0.00300 1.76 2 8 9 9 m_ESlhxc_potential 0.00100 0.59 1 9 10 25 m_CD_mix_pulay 0.00100 0.59 1 10 Total cputime of ( 2324 )-th iteration 0.17000 / 502.702 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2325 53 1 25 ---- TOTAL ENERGY FOR 2325 -TH ITER= -78.605158104006 edel = -0.272117D-06 : SOLVER = SUBMAT + RMM3 KI= 30.046408152823 HA= 298.898356253509 XC= -23.850568601212 LO= -624.625881993558 NL= 17.371208660482 EW= 223.555319423949 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 2325) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04200 26.09 8 1 2 11 betar_dot_Psi 0.03000 18.63 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 17.39 36 3 4 8 m_XC_cal_potential 0.02300 14.29 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.07 2 5 6 22 m_CD_softpart 0.00700 4.35 1 6 7 12 energy_eigen_values 0.00500 3.11 2 7 8 10 modified_gram_schmidt 0.00300 1.86 2 8 9 25 m_CD_mix_pulay 0.00200 1.24 1 9 Total cputime of ( 2325 )-th iteration 0.16100 / 502.863 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2326 53 1 26 ---- TOTAL ENERGY FOR 2326 -TH ITER= -78.605158382432 edel = -0.278426D-06 : SOLVER = SUBMAT + RMM3 KI= 30.046524418237 HA= 298.899041959087 XC= -23.850608853944 LO= -624.626705610037 NL= 17.371270280276 EW= 223.555319423949 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2327 53 1 27 ---- TOTAL ENERGY FOR 2327 -TH ITER= -78.605158495235 edel = -0.112803D-06 : SOLVER = SUBMAT + RMM3 KI= 30.046534318574 HA= 298.900456883060 XC= -23.850612327214 LO= -624.628139721140 NL= 17.371282927535 EW= 223.555319423949 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2328 53 1 28 ---- TOTAL ENERGY FOR 2328 -TH ITER= -78.605158543572 edel = -0.483365D-07 : SOLVER = SUBMAT + RMM3 KI= 30.046520987160 HA= 298.899697179380 XC= -23.850606030035 LO= -624.627370626298 NL= 17.371280522272 EW= 223.555319423949 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2329 53 1 29 ---- TOTAL ENERGY FOR 2329 -TH ITER= -78.605158584898 edel = -0.413265D-07 : SOLVER = SUBMAT + RMM3 KI= 30.046516872353 HA= 298.898608059869 XC= -23.850604406199 LO= -624.626279936667 NL= 17.371281401797 EW= 223.555319423949 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2330 53 1 30 ---- TOTAL ENERGY FOR 2330 -TH ITER= -78.605158597888 edel = -0.129901D-07 : SOLVER = SUBMAT + RMM3 KI= 30.046505458401 HA= 298.899128030839 XC= -23.850599434885 LO= -624.626787448650 NL= 17.371275372457 EW= 223.555319423949 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2331 53 1 31 ---- TOTAL ENERGY FOR 2331 -TH ITER= -78.605158611090 edel = -0.132013D-07 : SOLVER = SUBMAT + RMM3 KI= 30.046508931326 HA= 298.898878973807 XC= -23.850600932270 LO= -624.626542887133 NL= 17.371277879232 EW= 223.555319423949 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2332 53 1 32 ---- TOTAL ENERGY FOR 2332 -TH ITER= -78.605158617785 edel = -0.669536D-08 : SOLVER = SUBMAT + RMM3 KI= 30.046505028454 HA= 298.898456097878 XC= -23.850599031238 LO= -624.626115229185 NL= 17.371275092356 EW= 223.555319423949 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2333 53 1 33 ---- TOTAL ENERGY FOR 2333 -TH ITER= -78.605158622915 edel = -0.513027D-08 : SOLVER = SUBMAT + RMM3 KI= 30.046501488105 HA= 298.898652593860 XC= -23.850597564037 LO= -624.626307610028 NL= 17.371273045236 EW= 223.555319423949 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2334 53 1 34 ---- TOTAL ENERGY FOR 2334 -TH ITER= -78.605158625530 edel = -0.261491D-08 : SOLVER = SUBMAT + RMM3 KI= 30.046499019271 HA= 298.898682831776 XC= -23.850596478809 LO= -624.626335448678 NL= 17.371272026960 EW= 223.555319423949 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2335 53 1 35 ---- TOTAL ENERGY FOR 2335 -TH ITER= -78.605158627496 edel = -0.196545D-08 : SOLVER = SUBMAT + RMM3 KI= 30.046496317498 HA= 298.898596680229 XC= -23.850595405150 LO= -624.626246156425 NL= 17.371270512402 EW= 223.555319423949 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1965D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 2335 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.306469 5.404701 12.024970 -0.000015 0.000000 0.001031 0.001031 !forc 2 11 9.804333 1.801567 34.417344 0.000015 0.000000 -0.001031 0.001031 !forc 3 2 8.423073 5.404701 10.610039 -0.000059 0.000000 0.000926 0.000928 !forc 4 12 5.687729 1.801567 35.832275 0.000059 0.000000 -0.000926 0.000928 !forc 5 3 3.814889 1.801567 9.292654 -0.000025 0.000000 0.000714 0.000715 !forc 6 13 10.295913 5.404701 37.149660 0.000025 0.000000 -0.000714 0.000715 !forc 7 4 10.478500 1.801567 9.110265 0.000022 0.000000 0.000681 0.000681 !forc 8 14 3.632302 5.404701 37.332049 -0.000022 0.000000 -0.000681 0.000681 !forc 9 5 0.066327 1.801567 6.845837 0.000066 0.000000 0.000669 0.000672 !forc 10 15 -0.195010 5.404701 39.635378 -0.000066 0.000000 -0.000669 0.000672 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 41211 newldg = 13711 Ewald sum = 0.223342377009D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 2335) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 19.81 8 1 2 11 betar_dot_Psi 0.03800 18.36 12 2 3 8 m_XC_cal_potential 0.03600 17.39 3 3 4 13 m_ES_WF_in_Rspace(1) 0.03000 14.49 42 4 5 26 m_Force_term_drv_of_flmt 0.01600 7.73 1 5 6 16 evolve_WFs_in_subspace 0.01300 6.28 2 6 7 12 energy_eigen_values 0.01000 4.83 4 7 8 22 m_CD_softpart 0.00800 3.86 1 8 9 10 modified_gram_schmidt 0.00500 2.42 4 9 10 25 m_CD_mix_pulay 0.00100 0.48 1 10 Total cputime of ( 2335 )-th iteration 0.20700 / 504.518 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2336 53 2 1 ---- TOTAL ENERGY FOR 2336 -TH ITER= -78.605185293169 edel = -0.266657D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.043041780635 HA= 298.689203284540 XC= -23.849171627269 LO= -624.200755991287 NL= 17.370120251377 EW= 223.342377008834 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 2336) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.31 6 1 2 17 decide_correction_vector 0.05500 21.15 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 16.54 54 3 4 15 m_ES_Vnonlocal_W 0.04200 16.15 8 4 5 20 prepare_Hloc_phi 0.04000 15.38 6 5 6 11 betar_dot_Psi 0.03000 11.54 10 6 7 8 m_XC_cal_potential 0.02300 8.85 2 7 8 16 evolve_WFs_in_subspace 0.01200 4.62 2 8 9 22 m_CD_softpart 0.00800 3.08 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.69 6 10 Total cputime of ( 2336 )-th iteration 0.26000 / 504.778 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2337 53 2 2 ---- TOTAL ENERGY FOR 2337 -TH ITER= -78.605185382068 edel = -0.888988D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.042929134849 HA= 298.679099593983 XC= -23.849134088611 LO= -624.190708319011 NL= 17.370251287887 EW= 223.342377008834 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2338 53 2 3 ---- TOTAL ENERGY FOR 2338 -TH ITER= -78.605185468014 edel = -0.859461D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042983222951 HA= 298.681061536524 XC= -23.849157453898 LO= -624.192746522737 NL= 17.370296740312 EW= 223.342377008834 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 8 Subroutines ( 2338) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.79 8 1 2 11 betar_dot_Psi 0.03000 18.87 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 18.24 36 3 4 8 m_XC_cal_potential 0.02400 15.09 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.81 2 5 6 22 m_CD_softpart 0.00700 4.40 1 6 7 10 modified_gram_schmidt 0.00400 2.52 2 7 8 12 energy_eigen_values 0.00400 2.52 2 8 Total cputime of ( 2338 )-th iteration 0.15900 / 505.197 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2339 53 2 4 ---- TOTAL ENERGY FOR 2339 -TH ITER= -78.605185541962 edel = -0.739474D-07 : SOLVER = SUBMAT + RMM3 KI= 30.043034163128 HA= 298.683681239720 XC= -23.849175267203 LO= -624.195423280927 NL= 17.370320594486 EW= 223.342377008834 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2340 53 2 5 ---- TOTAL ENERGY FOR 2340 -TH ITER= -78.605185588029 edel = -0.460674D-07 : SOLVER = SUBMAT + RMM3 KI= 30.043116009640 HA= 298.688749688128 XC= -23.849205489622 LO= -624.200601304080 NL= 17.370378499071 EW= 223.342377008834 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2341 53 2 6 ---- TOTAL ENERGY FOR 2341 -TH ITER= -78.605185590213 edel = -0.218361D-08 : SOLVER = SUBMAT + RMM3 KI= 30.043111874338 HA= 298.688641181834 XC= -23.849202851556 LO= -624.200490686172 NL= 17.370377882510 EW= 223.342377008834 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2342 53 2 7 ---- TOTAL ENERGY FOR 2342 -TH ITER= -78.605185590479 edel = -0.265914D-09 : SOLVER = SUBMAT + RMM3 KI= 30.043113818960 HA= 298.688682260686 XC= -23.849203108422 LO= -624.200538953993 NL= 17.370383383455 EW= 223.342377008834 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.2659D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.965843497573D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 2342 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.306415 5.404701 12.028579 -0.000044 0.000000 0.000965 0.000966 !forc 2 11 9.804387 1.801567 34.413735 0.000044 0.000000 -0.000965 0.000966 !forc 3 2 8.422866 5.404701 10.613281 -0.000016 0.000000 0.000862 0.000862 !forc 4 12 5.687936 1.801567 35.829034 0.000016 0.000000 -0.000862 0.000862 !forc 5 3 3.814800 1.801567 9.295155 0.000036 0.000000 0.000748 0.000749 !forc 6 13 10.296001 5.404701 37.147160 -0.000036 0.000000 -0.000748 0.000749 !forc 7 4 10.478576 1.801567 9.112647 -0.000017 0.000000 0.000688 0.000688 !forc 8 14 3.632226 5.404701 37.329667 0.000017 0.000000 -0.000688 0.000688 !forc 9 5 0.066558 1.801567 6.848179 0.000030 0.000000 0.000568 0.000569 !forc 10 15 -0.195241 5.404701 39.633035 -0.000030 0.000000 -0.000568 0.000569 STRESS TENSOR KI 0.0041730346 0.0000000000 0.0000095955 0.0000000000 0.0041838157 -0.0000000000 0.0000095955 -0.0000000000 0.0042409898 STRESS TENSOR G1 -0.0004140589 -0.0000000000 -0.0000044354 -0.0000000000 -0.0004123706 -0.0000000000 -0.0000044354 -0.0000000000 -0.0004239670 STRESS TENSOR G2 0.0002934174 0.0000000000 0.0000029423 0.0000000000 0.0002933096 0.0000000000 0.0000029423 0.0000000000 0.0002993979 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014112735 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014112735 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014112735 STRESS TENSOR XC -0.0015319150 -0.0000000000 -0.0000014932 -0.0000000000 -0.0015303345 -0.0000000000 -0.0000014932 -0.0000000000 -0.0015358427 STRESS TENSOR LO -0.1265164850 -0.0000000000 0.0013682166 -0.0000000000 -0.1284075578 -0.0000000000 0.0013682166 -0.0000000000 0.1221751330 STRESS TENSOR HA 0.0611368863 0.0000000000 -0.0005022024 0.0000000000 0.0619270326 0.0000000000 -0.0005022024 0.0000000000 -0.0604399071 STRESS TENSOR NL 0.0051081165 0.0000000000 -0.0000515223 0.0000000000 0.0051113133 -0.0000000000 -0.0000515223 -0.0000000000 0.0050778863 STRESS TENSOR EW 0.0576316376 0.0000000000 -0.0008222426 0.0000000000 0.0587143570 0.0000000000 -0.0008222426 0.0000000000 -0.0695194311 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000012750 0.0000000000 0.0000003516 -0.0000000000 -0.0000013738 0.0000000000 0.0000003516 0.0000000000 -0.0000011717 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000012750 0.0000000000 0.0000003516 -0.0000000000 -0.0000013738 0.0000000000 0.0000003516 0.0000000000 -0.0000011717 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.30641459 5.40470062 12.02857934 0.3047686 0.7500000 0.2590387 !ion 2 8.42286598 5.40470062 10.61328083 0.5935828 0.7500000 0.2288316 !ion 3 3.81480036 1.80156687 9.29515476 0.2697122 0.2500000 0.2002023 !ion 4 10.47857552 1.80156687 9.11264724 0.7376589 0.2500000 0.1966674 !ion 5 0.06655761 1.80156687 6.84817881 0.0060057 0.2500000 0.1473372 !ion 6 6.99075809 1.80156687 6.16829727 0.4921448 0.2500000 0.1331170 !ion 7 0.00513550 5.40470062 4.20218479 0.0011777 0.7500000 0.0904071 !ion 8 7.13449806 5.40470062 3.59599028 0.5017392 0.7500000 0.0777843 !ion 9 3.37227198 5.40470062 1.28555832 0.2370772 0.7500000 0.0278560 !ion 10 10.87926384 5.40470062 1.26741244 0.7642731 0.7500000 0.0279068 !ion 11 9.80438710 1.80156687 34.41373531 0.6952314 0.2500000 0.7409613 !ion 12 5.68793571 1.80156687 35.82903382 0.4064172 0.2500000 0.7711684 !ion 13 10.29600133 5.40470062 37.14715989 0.7302878 0.7500000 0.7997977 !ion 14 3.63222617 5.40470062 37.32966741 0.2623411 0.7500000 0.8033326 !ion 15 -0.19524117 5.40470062 39.63303522 -0.0060057 0.7500000 0.8526628 !ion 16 7.12004359 5.40470062 40.27401738 0.5078552 0.7500000 0.8668830 !ion 17 -0.13381907 1.80156687 42.27902924 -0.0011777 0.2500000 0.9095929 !ion 18 6.97630362 1.80156687 42.84632437 0.4982608 0.2500000 0.9222157 !ion 19 10.73852971 1.80156687 45.15675632 0.7629228 0.2500000 0.9721440 !ion 20 3.23153785 1.80156687 45.17490221 0.2357269 0.2500000 0.9720932 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05414994 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.002920 0.013815 0.020851 0.068004 0.079374 0.095798 ik = 2 0.026788 0.039729 0.046326 0.095574 0.096854 0.126854 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07700 3 1 2 15 m_ES_Vnonlocal_W 0.04100 8 2 3 11 betar_dot_Psi 0.03000 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02700 36 4 5 26 m_Force_term_drv_of_flmt 0.01500 1 5 6 16 evolve_WFs_in_subspace 0.01400 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00400 2 8 9 10 modified_gram_schmidt 0.00300 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 28 m_Force_term_Elocal_and_Epc 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.304769 0.750000 0.259039 4.3064 5.4047 12.0286 1 1 1 !** 2 0.593583 0.750000 0.228832 8.4229 5.4047 10.6133 1 1 1 !** 3 0.269712 0.250000 0.200202 3.8148 1.8016 9.2952 1 1 1 !** 4 0.737659 0.250000 0.196667 10.4786 1.8016 9.1126 1 1 1 !** 5 0.006006 0.250000 0.147337 0.0666 1.8016 6.8482 1 1 1 !** 6 0.492145 0.250000 0.133117 6.9908 1.8016 6.1683 1 1 1 !** 7 0.001178 0.750000 0.090407 0.0051 5.4047 4.2022 1 1 1 !** 8 0.501739 0.750000 0.077784 7.1345 5.4047 3.5960 1 1 1 !** 9 0.237077 0.750000 0.027856 3.3723 5.4047 1.2856 1 1 1 !** 10 0.764273 0.750000 0.027907 10.8793 5.4047 1.2674 1 1 1 !** 11 0.695231 0.250000 0.740961 9.8044 1.8016 34.4137 1 1 1 !** 12 0.406417 0.250000 0.771168 5.6879 1.8016 35.8290 1 1 1 !** 13 0.730288 0.750000 0.799798 10.2960 5.4047 37.1472 1 1 1 !** 14 0.262341 0.750000 0.803333 3.6322 5.4047 37.3297 1 1 1 !** 15 -0.006006 0.750000 0.852663 -0.1952 5.4047 39.6330 1 1 1 !** 16 0.507855 0.750000 0.866883 7.1200 5.4047 40.2740 1 1 1 !** 17 -0.001178 0.250000 0.909593 -0.1338 1.8016 42.2790 1 1 1 !** 18 0.498261 0.250000 0.922216 6.9763 1.8016 42.8463 1 1 1 !** 19 0.762923 0.250000 0.972144 10.7385 1.8016 45.1568 1 1 1 !** 20 0.235727 0.250000 0.972093 3.2315 1.8016 45.1749 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2394852505 -0.0000000000 -0.0388993794 b_vector -0.0000000000 7.2062674947 -0.0000000000 c_vector -0.1286835627 0.0000000000 46.4812140273 -- stress tensor obtained from iteration_unit_cell 53 -- 0.0000012750 0.0000000000 0.0000003516 -0.0000000000 -0.0000013738 0.0000000000 0.0000003516 0.0000000000 -0.0000011717 -- current cps and pos -- 4.3064145878 5.4047006211 12.0285793412 0.3047686442 0.7500000000 0.2590387300 8.4228659796 5.4047006211 10.6132808275 0.5935827523 0.7500000000 0.2288316054 3.8148003555 1.8015668737 9.2951547581 0.2697122146 0.2500000000 0.2002023095 10.4785755160 1.8015668737 9.1126472425 0.7376589251 0.2500000000 0.1966674474 0.0665576105 1.8015668737 6.8481788095 0.0060056586 0.2500000000 0.1473372107 6.9907580928 1.8015668737 6.1682972672 0.4921447611 0.2500000000 0.1331170350 0.0051355047 5.4047006211 4.2021847855 0.0011776696 0.7500000000 0.0904070749 7.1344980633 5.4047006211 3.5959902828 0.5017391778 0.7500000000 0.0777842770 3.3722719765 5.4047006211 1.2855583230 0.2370771503 0.7500000000 0.0278559952 10.8792638368 5.4047006211 1.2674124412 0.7642730613 0.7500000000 0.0279068053 9.8043871000 1.8015668737 34.4137353068 0.6952313558 0.2500000000 0.7409612700 5.6879357082 1.8015668737 35.8290338205 0.4064172477 0.2500000000 0.7711683946 10.2960013323 5.4047006211 37.1471598899 0.7302877854 0.7500000000 0.7997976905 3.6322261718 5.4047006211 37.3296674055 0.2623410749 0.7500000000 0.8033325526 -0.1952411731 5.4047006211 39.6330352178 -0.0060056586 0.7500000000 0.8526627893 7.1200435950 5.4047006211 40.2740173807 0.5078552389 0.7500000000 0.8668829650 -0.1338190674 1.8015668737 42.2790292418 -0.0011776696 0.2500000000 0.9095929251 6.9763036245 1.8015668737 42.8463243652 0.4982608222 0.2500000000 0.9222157230 10.7385297113 1.8015668737 45.1567563250 0.7629228497 0.2500000000 0.9721440048 3.2315378510 1.8015668737 45.1749022067 0.2357269387 0.2500000000 0.9720931947 -- max. stress : 0.0000013738 -- -- force acting on the unit cell -- a_vector 0.0000181422 0.0000000000 0.0000050517 b_vector -0.0000000000 -0.0000098998 0.0000000000 c_vector 0.0000161772 -0.0000000000 -0.0000545054 !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0008620749 -0.0000000000 0.0010077847 b_vector -0.0000000000 -0.0012775519 0.0000000000 c_vector 0.0032735322 0.0000000000 -0.0041018600 max: 0.0041018600 -- new lattice -- a_vector 14.2403473254 -0.0000000000 -0.0378915946 b_vector -0.0000000000 7.2049899429 -0.0000000000 c_vector -0.1254100305 0.0000000000 46.4771121674 -- new cps and pos -- 4.3075252928 5.4037424572 12.0278239418 0.3047686442 0.7500000000 0.2590387300 8.4241267800 5.4037424572 10.6129403959 0.5935827523 0.7500000000 0.2288316054 3.8156882363 1.8012474857 9.2946053681 0.2697122146 0.2500000000 0.2002023095 10.4798552305 1.8012474857 9.1125839416 0.7376589251 0.2500000000 0.1966674474 0.0670451009 1.8012474857 6.8475805053 0.0060056586 0.2500000000 0.1473372107 6.9916181213 1.8012474857 6.1682472158 0.4921447611 0.2500000000 0.1331170350 0.0054324704 5.4037424572 4.2018151352 0.0011776696 0.7500000000 0.0904070749 7.1351852294 5.4037424572 3.5961768677 0.5017391778 0.7500000000 0.0777842770 3.3725675422 5.4037424572 1.2856829844 0.2370771503 0.7500000000 0.0278559952 10.8800140512 5.4037424572 1.2680681942 0.7642730613 0.7500000000 0.0279068053 9.8074120021 1.8012474857 34.4113966309 0.6952313558 0.2500000000 0.7409612700 5.6908105149 1.8012474857 35.8262801769 0.4064172477 0.2500000000 0.7711683946 10.2992490586 5.4037424572 37.1446152046 0.7302877854 0.7500000000 0.7997976905 3.6350820644 5.4037424572 37.3266366312 0.2623410749 0.7500000000 0.8033325526 -0.1924551314 5.4037424572 39.6295316621 -0.0060056586 0.7500000000 0.8526627893 7.1233191735 5.4037424572 40.2709733570 0.5078552389 0.7500000000 0.8668829650 -0.1308425009 1.8012474857 42.2752970322 -0.0011776696 0.2500000000 0.9095929251 6.9797520655 1.8012474857 42.8430437050 0.4982608222 0.2500000000 0.9222157230 10.7423697526 1.8012474857 45.1535375884 0.7629228497 0.2500000000 0.9721440048 3.2349232437 1.8012474857 45.1711523786 0.2357269387 0.2500000000 0.9720931947 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4412 0.0000 0.0004 14.2403 -0.0000 -0.1254 0.0000 0.8721 0.0000 -0.0000 7.2050 0.0000 0.0012 -0.0000 0.1352 -0.0379 -0.0000 46.4771 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.24040 a2= 7.20499 a3= 46.47728 a.u. a = 90.00000 b = 90.30706 g = 90.00000 deg. axis angle 18.84234 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4412 0.0000 0.0004 14.2403 -0.0000 -0.1254 0.0000 0.8721 0.0000 -0.0000 7.2050 0.0000 0.0012 -0.0000 0.1352 -0.0379 -0.0000 46.4771 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.307525293 5.403742457 12.027823942 0.000000000 2 8.424126780 5.403742457 10.612940396 0.000000000 3 3.815688236 1.801247486 9.294605368 0.000000000 4 10.479855230 1.801247486 9.112583942 0.000000000 5 0.067045101 1.801247486 6.847580505 0.000000000 6 6.991618121 1.801247486 6.168247216 0.000000000 7 0.005432470 5.403742457 4.201815135 0.000000000 8 7.135185229 5.403742457 3.596176868 0.000000000 9 3.372567542 5.403742457 1.285682984 0.000000000 10 10.880014051 5.403742457 1.268068194 0.000000000 11 9.807412002 1.801247486 34.411396631 0.000000000 12 5.690810515 1.801247486 35.826280177 0.000000000 13 10.299249059 5.403742457 37.144615205 0.000000000 14 3.635082064 5.403742457 37.326636631 0.000000000 15 -0.192455131 5.403742457 39.629531662 0.000000000 16 7.123319174 5.403742457 40.270973357 0.000000000 17 -0.130842501 1.801247486 42.275297032 0.000000000 18 6.979752065 1.801247486 42.843043705 0.000000000 19 10.742369753 1.801247486 45.153537588 0.000000000 20 3.234923244 1.801247486 45.171152379 0.000000000 === Symmetrized internal coordinates === 1 0.304768644 0.750000000 0.259038730 2 0.593582752 0.750000000 0.228831605 3 0.269712215 0.250000000 0.200202309 4 0.737658925 0.250000000 0.196667447 5 0.006005659 0.250000000 0.147337211 6 0.492144761 0.250000000 0.133117035 7 0.001177670 0.750000000 0.090407075 8 0.501739178 0.750000000 0.077784277 9 0.237077150 0.750000000 0.027855995 10 0.764273061 0.750000000 0.027906805 11 0.695231356 0.250000000 0.740961270 12 0.406417248 0.250000000 0.771168395 13 0.730287785 0.750000000 0.799797691 14 0.262341075 0.750000000 0.803332553 15 -0.006005659 0.750000000 0.852662789 16 0.507855239 0.750000000 0.866882965 17 -0.001177670 0.250000000 0.909592925 18 0.498260822 0.250000000 0.922215723 19 0.762922850 0.250000000 0.972144005 20 0.235726939 0.250000000 0.972093195 === Lattice parameters === a ,b ,c = 14.24039774 7.20498994 46.47728137 Bohr alpha,beta,gamma = 90.00000000 90.30705765 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 3.6025 0.0000 1.0000 0.0000 0.5000 0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 3.6025 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 60 KNXP,KNYP,KNZP = 19 10 60 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 60 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5175 41199 41199 !pwBS kgp_reduced = 41199 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 41199 !kgp = 41199 !kgp_reduced = 41199 !|| ista_kngp, iend_kngp = 1, 2060, mp_kngp = 2060, kngp = 41199 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 632 n_rGpv = 19 10 60 mmdim = 38 20 120 !pwBS: g_list size = 38 20 120 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 53264320 91787584 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 78050624 91780032 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1101 -0.3270 0.0673 -0.2500 -0.3750 0.5000 0.5000 2 -0.1101 -0.1090 0.0673 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5182 5182 6393 !# JJT(=sum(iba)) = 10316 MEAN GRV = 3.99967164 !# pwbs kg_gamma = 0 ! iba( 1) = 5134, nbase( 5134, 1) = 6393 ! iba( 2) = 5182, nbase( 5182, 2) = 5819 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2060, mp_kgpm = 2060, kgpm = 41199 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5134 <> !|| ik = 2 iba( 2) = 5182 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002002256904 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2002256904D-02 alf = 2.166667 aamin = 13.000000 ! kg = 41199 newldg = 13711 Ewald sum = 0.223346688101D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 16 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.87200 1 1 2 8 m_XC_cal_potential 0.08900 4 2 3 15 m_ES_Vnonlocal_W 0.04100 8 3 4 11 betar_dot_Psi 0.03400 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03100 42 5 6 2 m_PP_vanderbilt_type 0.01700 2 6 7 26 m_Force_term_drv_of_flmt 0.01500 1 7 8 16 evolve_WFs_in_subspace 0.01400 2 8 9 4 m_PP_local_part 0.01100 1 9 10 12 energy_eigen_values 0.01000 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00600 4 12 13 25 m_CD_mix_pulay 0.00100 1 13 14 7 m_CD_initial_CD_by_Gauss_func_kt 0.00100 1 14 15 28 m_Force_term_Elocal_and_Epc 0.00100 1 15 16 30 m_CD_wd_chgq 0.00100 1 16 <> ---- iteration(total, unitcell, ionic, elelctronic) = 2343 54 1 1 ---- TOTAL ENERGY FOR 2343 -TH ITER= -47.359800705332 edel = 0.312454D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.854274675944 HA= 224.162556550662 XC= -21.846643501918 LO= -542.208390328383 NL= 17.332319656111 EW= 223.346688101205 PC= 0.000000000000 EN= -0.000605858953 PHYSICALLY CORRECT ENERGY = -47.359497775856 ### Warning(4202): Number of <> = 1443, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 2343) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06200 23.85 6 1 2 17 decide_correction_vector 0.05800 22.31 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04000 15.38 54 3 4 20 prepare_Hloc_phi 0.03800 14.62 6 4 5 15 m_ES_Vnonlocal_W 0.03500 13.46 8 5 6 11 betar_dot_Psi 0.02700 10.38 10 6 7 8 m_XC_cal_potential 0.02400 9.23 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.77 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.62 6 9 10 22 m_CD_softpart 0.00800 3.08 1 10 Total cputime of ( 2343 )-th iteration 0.26000 / 507.166 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2344 54 1 2 ---- TOTAL ENERGY FOR 2344 -TH ITER= -76.017821821886 edel = -0.286580D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.845935142311 HA= 314.495609442085 XC= -24.233088026973 LO= -643.289198622280 NL= 20.816280114481 EW= 223.346688101205 PC= 0.000000000000 EN= -0.000047972715 PHYSICALLY CORRECT ENERGY = -76.017797835528 ### Warning(4202): Number of <> = 58, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2345 54 1 3 ---- TOTAL ENERGY FOR 2345 -TH ITER= -77.791147245843 edel = -0.177333D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.652245809651 HA= 314.763283072674 XC= -24.366042188485 LO= -642.896668714158 NL= 19.709346673271 EW= 223.346688101205 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 2345) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.07400 27.01 6 1 2 17 decide_correction_vector 0.06100 22.26 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04000 14.60 54 3 4 20 prepare_Hloc_phi 0.03700 13.50 6 4 5 15 m_ES_Vnonlocal_W 0.03600 13.14 8 5 6 11 betar_dot_Psi 0.02400 8.76 10 6 7 8 m_XC_cal_potential 0.02400 8.76 2 7 8 19 m_ES_orthogonal_phi_to_WFs 0.01600 5.84 6 8 9 16 evolve_WFs_in_subspace 0.01500 5.47 2 9 10 22 m_CD_softpart 0.00800 2.92 1 10 Total cputime of ( 2345 )-th iteration 0.27400 / 507.699 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2346 54 1 4 ---- TOTAL ENERGY FOR 2346 -TH ITER= -78.165111687636 edel = -0.373964D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.204039262047 HA= 313.761559822901 XC= -24.270720514524 LO= -641.149184762604 NL= 18.942506403339 EW= 223.346688101205 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 2346) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06400 24.62 6 1 2 17 decide_correction_vector 0.05700 21.92 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 16.54 54 3 4 20 prepare_Hloc_phi 0.03700 14.23 6 4 5 15 m_ES_Vnonlocal_W 0.03600 13.85 8 5 6 11 betar_dot_Psi 0.02400 9.23 10 6 7 8 m_XC_cal_potential 0.02300 8.85 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.38 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01000 3.85 6 9 10 22 m_CD_softpart 0.00800 3.08 1 10 Total cputime of ( 2346 )-th iteration 0.26000 / 507.959 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2347 54 1 5 ---- TOTAL ENERGY FOR 2347 -TH ITER= -78.406580085020 edel = -0.241468D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.329346889454 HA= 309.918958218545 XC= -23.960397430248 LO= -635.693026796882 NL= 17.651850932906 EW= 223.346688101205 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2348 54 1 6 ---- TOTAL ENERGY FOR 2348 -TH ITER= -78.448514267680 edel = -0.419342D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.369053191238 HA= 309.015639102185 XC= -23.972610018755 LO= -634.853892980128 NL= 17.646608336576 EW= 223.346688101205 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2349 54 1 7 ---- TOTAL ENERGY FOR 2349 -TH ITER= -78.532709780102 edel = -0.841955D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.305693385320 HA= 305.781157268175 XC= -23.951041509093 LO= -631.515818063133 NL= 17.500611037425 EW= 223.346688101205 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2350 54 1 8 ---- TOTAL ENERGY FOR 2350 -TH ITER= -78.554825204221 edel = -0.221154D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.236764151831 HA= 304.632116105625 XC= -23.925504779040 LO= -630.284812188147 NL= 17.439923404305 EW= 223.346688101205 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 394, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2351 54 1 9 ---- TOTAL ENERGY FOR 2351 -TH ITER= -78.589632323269 edel = -0.348071D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.136581768475 HA= 301.776654764038 XC= -23.887101573260 LO= -627.370322892929 NL= 17.407867509202 EW= 223.346688101205 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1065, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2352 54 1 10 ---- TOTAL ENERGY FOR 2352 -TH ITER= -78.594973515824 edel = -0.534119D-02 : SOLVER = SUBMAT + PKOSUGI KI= 30.126340659357 HA= 301.075567575038 XC= -23.883405454096 LO= -626.666072321250 NL= 17.405907923921 EW= 223.346688101205 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3590, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2353 54 1 11 ---- TOTAL ENERGY FOR 2353 -TH ITER= -78.599224480750 edel = -0.425096D-02 : SOLVER = SUBMAT + RMM3 KI= 30.128601523469 HA= 300.545909740820 XC= -23.882865671247 LO= -626.150206575744 NL= 17.412648400747 EW= 223.346688101205 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3638, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 2353) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03500 21.88 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02800 17.50 36 2 3 11 betar_dot_Psi 0.02500 15.62 10 3 4 8 m_XC_cal_potential 0.02400 15.00 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.75 2 5 6 10 modified_gram_schmidt 0.01200 7.50 2 6 7 22 m_CD_softpart 0.00700 4.38 1 7 8 12 energy_eigen_values 0.00500 3.12 2 8 9 25 m_CD_mix_pulay 0.00100 0.62 1 9 Total cputime of ( 2353 )-th iteration 0.16000 / 509.674 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2354 54 1 12 ---- TOTAL ENERGY FOR 2354 -TH ITER= -78.600858019678 edel = -0.163354D-02 : SOLVER = SUBMAT + RMM3 KI= 30.118976198159 HA= 300.227753156749 XC= -23.879064048880 LO= -625.822424496628 NL= 17.407213069717 EW= 223.346688101205 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3489, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2355 54 1 13 ---- TOTAL ENERGY FOR 2355 -TH ITER= -78.602542943101 edel = -0.168492D-02 : SOLVER = SUBMAT + RMM3 KI= 30.086879437082 HA= 299.655086106303 XC= -23.864945972092 LO= -625.232991140420 NL= 17.406740524821 EW= 223.346688101205 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4430, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2356 54 1 14 ---- TOTAL ENERGY FOR 2356 -TH ITER= -78.603779312253 edel = -0.123637D-02 : SOLVER = SUBMAT + RMM3 KI= 30.067811166399 HA= 299.214779743266 XC= -23.857848174589 LO= -624.764653174504 NL= 17.389443025969 EW= 223.346688101205 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3371, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2357 54 1 15 ---- TOTAL ENERGY FOR 2357 -TH ITER= -78.604316459788 edel = -0.537148D-03 : SOLVER = SUBMAT + RMM3 KI= 30.070304822816 HA= 299.397290932627 XC= -23.859657663995 LO= -624.940615473970 NL= 17.381672821529 EW= 223.346688101205 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2587, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2358 54 1 16 ---- TOTAL ENERGY FOR 2358 -TH ITER= -78.604627114123 edel = -0.310654D-03 : SOLVER = SUBMAT + RMM3 KI= 30.054619813825 HA= 298.961312655609 XC= -23.853971222516 LO= -624.479496959867 NL= 17.366220497621 EW= 223.346688101205 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2359 54 1 17 ---- TOTAL ENERGY FOR 2359 -TH ITER= -78.605134652800 edel = -0.507539D-03 : SOLVER = SUBMAT + RMM3 KI= 30.047014331699 HA= 298.733061936242 XC= -23.851252827894 LO= -624.248761207254 NL= 17.368115013202 EW= 223.346688101205 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2360 54 1 18 ---- TOTAL ENERGY FOR 2360 -TH ITER= -78.605151426541 edel = -0.167737D-04 : SOLVER = SUBMAT + RMM3 KI= 30.043631857783 HA= 298.635434778958 XC= -23.849755516938 LO= -624.149559720278 NL= 17.368409072728 EW= 223.346688101205 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2361 54 1 19 ---- TOTAL ENERGY FOR 2361 -TH ITER= -78.605170190234 edel = -0.187637D-04 : SOLVER = SUBMAT + RMM3 KI= 30.045604474585 HA= 298.683427687230 XC= -23.850338468818 LO= -624.201311713213 NL= 17.370759728776 EW= 223.346688101205 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2362 54 1 20 ---- TOTAL ENERGY FOR 2362 -TH ITER= -78.605172560869 edel = -0.237064D-05 : SOLVER = SUBMAT + RMM3 KI= 30.045022840048 HA= 298.660230918578 XC= -23.849988835392 LO= -624.177853709561 NL= 17.370728124253 EW= 223.346688101205 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2363 54 1 21 ---- TOTAL ENERGY FOR 2363 -TH ITER= -78.605176236912 edel = -0.367604D-05 : SOLVER = SUBMAT + RMM3 KI= 30.046021199048 HA= 298.685531785805 XC= -23.850417534697 LO= -624.204275351795 NL= 17.371275563523 EW= 223.346688101205 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2364 54 1 22 ---- TOTAL ENERGY FOR 2364 -TH ITER= -78.605177070709 edel = -0.833797D-06 : SOLVER = SUBMAT + RMM3 KI= 30.046140012342 HA= 298.694807260283 XC= -23.850446860703 LO= -624.213547852444 NL= 17.371182268608 EW= 223.346688101205 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2365 54 1 23 ---- TOTAL ENERGY FOR 2365 -TH ITER= -78.605177605576 edel = -0.534867D-06 : SOLVER = SUBMAT + RMM3 KI= 30.045984271031 HA= 298.694394513321 XC= -23.850380970303 LO= -624.212971865871 NL= 17.371108345040 EW= 223.346688101205 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2366 54 1 24 ---- TOTAL ENERGY FOR 2366 -TH ITER= -78.605177949113 edel = -0.343537D-06 : SOLVER = SUBMAT + RMM3 KI= 30.045864810450 HA= 298.696293980466 XC= -23.850332037619 LO= -624.214748490853 NL= 17.371055687236 EW= 223.346688101205 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2367 54 1 25 ---- TOTAL ENERGY FOR 2367 -TH ITER= -78.605178057377 edel = -0.108264D-06 : SOLVER = SUBMAT + RMM3 KI= 30.045763074093 HA= 298.696855481040 XC= -23.850293732631 LO= -624.215214533377 NL= 17.371023552293 EW= 223.346688101205 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2368 54 1 26 ---- TOTAL ENERGY FOR 2368 -TH ITER= -78.605178087716 edel = -0.303390D-07 : SOLVER = SUBMAT + RMM3 KI= 30.045740977657 HA= 298.696053565000 XC= -23.850284780062 LO= -624.214399595481 NL= 17.371023643965 EW= 223.346688101205 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2369 54 1 27 ---- TOTAL ENERGY FOR 2369 -TH ITER= -78.605178123330 edel = -0.356144D-07 : SOLVER = SUBMAT + RMM3 KI= 30.045742082413 HA= 298.695702098038 XC= -23.850283980319 LO= -624.214045640148 NL= 17.371019215480 EW= 223.346688101205 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2370 54 1 28 ---- TOTAL ENERGY FOR 2370 -TH ITER= -78.605178143965 edel = -0.206344D-07 : SOLVER = SUBMAT + RMM3 KI= 30.045742363671 HA= 298.694850755221 XC= -23.850283158940 LO= -624.213203633588 NL= 17.371027428466 EW= 223.346688101205 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2371 54 1 29 ---- TOTAL ENERGY FOR 2371 -TH ITER= -78.605178151335 edel = -0.736982D-08 : SOLVER = SUBMAT + RMM3 KI= 30.045743750469 HA= 298.694488275436 XC= -23.850283787776 LO= -624.212842631756 NL= 17.371028141088 EW= 223.346688101205 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2372 54 1 30 ---- TOTAL ENERGY FOR 2372 -TH ITER= -78.605178154743 edel = -0.340867D-08 : SOLVER = SUBMAT + RMM3 KI= 30.045739705170 HA= 298.694460869280 XC= -23.850282410206 LO= -624.212806574173 NL= 17.371022153980 EW= 223.346688101205 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 2372) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03500 20.00 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02800 16.00 36 2 3 10 modified_gram_schmidt 0.02800 16.00 2 3 4 8 m_XC_cal_potential 0.02300 13.14 2 4 5 11 betar_dot_Psi 0.02100 12.00 10 5 6 16 evolve_WFs_in_subspace 0.01500 8.57 2 6 7 22 m_CD_softpart 0.00700 4.00 1 7 8 12 energy_eigen_values 0.00600 3.43 2 8 9 25 m_CD_mix_pulay 0.00100 0.57 1 9 Total cputime of ( 2372 )-th iteration 0.17500 / 512.733 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2373 54 1 31 ---- TOTAL ENERGY FOR 2373 -TH ITER= -78.605178156540 edel = -0.179644D-08 : SOLVER = SUBMAT + RMM3 KI= 30.045738745500 HA= 298.694688377029 XC= -23.850282147185 LO= -624.213031912343 NL= 17.371020679255 EW= 223.346688101205 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1796D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.100759845866D-02 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 2373 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.307525 5.403742 12.027824 -0.000051 0.000000 0.001006 0.001008 !forc 2 11 9.807412 1.801247 34.411397 0.000051 0.000000 -0.001006 0.001008 !forc 3 2 8.424127 5.403742 10.612940 -0.000054 0.000000 0.000886 0.000887 !forc 4 12 5.690811 1.801247 35.826280 0.000054 0.000000 -0.000886 0.000887 !forc 5 3 3.815688 1.801247 9.294605 -0.000004 0.000000 0.000732 0.000732 !forc 6 13 10.299249 5.403742 37.144615 0.000004 0.000000 -0.000732 0.000732 !forc 7 4 10.479855 1.801247 9.112584 0.000002 0.000000 0.000673 0.000673 !forc 8 14 3.635082 5.403742 37.326637 -0.000002 0.000000 -0.000673 0.000673 !forc 9 5 0.067045 1.801247 6.847581 0.000058 0.000000 0.000619 0.000621 !forc 10 15 -0.192455 5.403742 39.629532 -0.000058 0.000000 -0.000619 0.000621 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 41199 newldg = 13711 Ewald sum = 0.223138421282D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 2373) >> no id subroutine name time(sec) r(%) count no(2) 1 8 m_XC_cal_potential 0.03500 16.83 3 1 2 15 m_ES_Vnonlocal_W 0.03400 16.35 8 2 3 13 m_ES_WF_in_Rspace(1) 0.03200 15.38 42 3 4 11 betar_dot_Psi 0.02700 12.98 12 4 5 10 modified_gram_schmidt 0.01600 7.69 4 5 6 16 evolve_WFs_in_subspace 0.01500 7.21 2 6 7 26 m_Force_term_drv_of_flmt 0.01500 7.21 1 7 8 12 energy_eigen_values 0.01200 5.77 4 8 9 22 m_CD_softpart 0.00700 3.37 1 9 10 25 m_CD_mix_pulay 0.00200 0.96 1 10 Total cputime of ( 2373 )-th iteration 0.20800 / 512.940 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2374 54 2 1 ---- TOTAL ENERGY FOR 2374 -TH ITER= -78.605203508331 edel = -0.253518D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.042359503434 HA= 298.489675373626 XC= -23.848889863386 LO= -623.796665896303 NL= 17.369896092143 EW= 223.138421282154 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 2374) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06200 23.94 6 1 2 17 decide_correction_vector 0.05500 21.24 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04600 17.76 54 3 4 20 prepare_Hloc_phi 0.04000 15.44 6 4 5 15 m_ES_Vnonlocal_W 0.03700 14.29 8 5 6 8 m_XC_cal_potential 0.02300 8.88 2 6 7 11 betar_dot_Psi 0.02100 8.11 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.79 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.63 6 9 10 22 m_CD_softpart 0.00700 2.70 1 10 Total cputime of ( 2374 )-th iteration 0.25900 / 513.199 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2375 54 2 2 ---- TOTAL ENERGY FOR 2375 -TH ITER= -78.605203594096 edel = -0.857650D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.042250541612 HA= 298.480102525196 XC= -23.848853473703 LO= -623.787146871208 NL= 17.370022401853 EW= 223.138421282154 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2376 54 2 3 ---- TOTAL ENERGY FOR 2376 -TH ITER= -78.605203676326 edel = -0.822299D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042305781090 HA= 298.482070972689 XC= -23.848876772017 LO= -623.789191520377 NL= 17.370066580135 EW= 223.138421282154 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 2376) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03600 22.64 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02800 17.61 36 2 3 8 m_XC_cal_potential 0.02400 15.09 2 3 4 11 betar_dot_Psi 0.02000 12.58 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.43 2 5 6 10 modified_gram_schmidt 0.01300 8.18 2 6 7 22 m_CD_softpart 0.00700 4.40 1 7 8 12 energy_eigen_values 0.00600 3.77 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 2376 )-th iteration 0.15900 / 513.617 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2377 54 2 4 ---- TOTAL ENERGY FOR 2377 -TH ITER= -78.605203738801 edel = -0.624751D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042352792354 HA= 298.484599045058 XC= -23.848893028709 LO= -623.791771889618 NL= 17.370088059960 EW= 223.138421282154 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2378 54 2 5 ---- TOTAL ENERGY FOR 2378 -TH ITER= -78.605203781300 edel = -0.424990D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042431808810 HA= 298.489541207638 XC= -23.848922233734 LO= -623.796819879385 NL= 17.370144033217 EW= 223.138421282154 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2379 54 2 6 ---- TOTAL ENERGY FOR 2379 -TH ITER= -78.605203783398 edel = -0.209786D-08 : SOLVER = SUBMAT + RMM3 KI= 30.042428149022 HA= 298.489422247478 XC= -23.848919818603 LO= -623.796699416950 NL= 17.370143773501 EW= 223.138421282154 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2380 54 2 7 ---- TOTAL ENERGY FOR 2380 -TH ITER= -78.605203783640 edel = -0.242522D-09 : SOLVER = SUBMAT + RMM3 KI= 30.042430486217 HA= 298.489459496180 XC= -23.848920238255 LO= -623.796744653741 NL= 17.370149843804 EW= 223.138421282154 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.2425D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.950542296191D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 2380 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.307346 5.403742 12.031346 -0.000058 0.000000 0.000949 0.000951 !forc 2 11 9.807591 1.801247 34.407875 0.000058 0.000000 -0.000949 0.000951 !forc 3 2 8.423938 5.403742 10.616040 -0.000033 0.000000 0.000838 0.000839 !forc 4 12 5.690999 1.801247 35.823181 0.000033 0.000000 -0.000838 0.000839 !forc 5 3 3.815676 1.801247 9.297169 0.000042 0.000000 0.000738 0.000740 !forc 6 13 10.299262 5.403742 37.142052 -0.000042 0.000000 -0.000738 0.000740 !forc 7 4 10.479861 1.801247 9.114941 -0.000020 0.000000 0.000668 0.000668 !forc 8 14 3.635077 5.403742 37.324280 0.000020 0.000000 -0.000668 0.000668 !forc 9 5 0.067247 1.801247 6.849746 0.000032 0.000000 0.000551 0.000552 !forc 10 15 -0.192657 5.403742 39.627366 -0.000032 0.000000 -0.000551 0.000552 STRESS TENSOR KI 0.0041736272 0.0000000000 0.0000094230 0.0000000000 0.0041850814 -0.0000000000 0.0000094230 -0.0000000000 0.0042414230 STRESS TENSOR G1 -0.0004141493 -0.0000000000 -0.0000044357 -0.0000000000 -0.0004124663 -0.0000000000 -0.0000044357 -0.0000000000 -0.0004240353 STRESS TENSOR G2 0.0002934818 0.0000000000 0.0000029427 0.0000000000 0.0002933774 0.0000000000 0.0000029427 0.0000000000 0.0002994467 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014115445 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014115445 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014115445 STRESS TENSOR XC -0.0015322120 -0.0000000000 -0.0000014930 -0.0000000000 -0.0015306334 -0.0000000000 -0.0000014930 -0.0000000000 -0.0015361331 STRESS TENSOR LO -0.1264558829 -0.0000000000 0.0013510262 -0.0000000000 -0.1283491141 -0.0000000000 0.0013510262 -0.0000000000 0.1221135537 STRESS TENSOR HA 0.0611071148 0.0000000000 -0.0004936500 0.0000000000 0.0618980677 0.0000000000 -0.0004936500 0.0000000000 -0.0604100732 STRESS TENSOR NL 0.0051089551 0.0000000000 -0.0000515863 0.0000000000 0.0051123282 -0.0000000000 -0.0000515863 -0.0000000000 0.0050789998 STRESS TENSOR EW 0.0575994092 0.0000000000 -0.0008135320 0.0000000000 0.0586832684 0.0000000000 -0.0008135320 0.0000000000 -0.0694893018 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000010114 -0.0000000000 0.0000001880 -0.0000000000 -0.0000010018 0.0000000000 0.0000001880 0.0000000000 -0.0000015316 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000010114 -0.0000000000 0.0000001880 -0.0000000000 -0.0000010018 0.0000000000 0.0000001880 0.0000000000 -0.0000015316 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.30734634 5.40374246 12.03134599 0.3047567 0.7500000 0.2591145 !ion 2 8.42393786 5.40374246 10.61603968 0.5935701 0.7500000 0.2288983 !ion 3 3.81567556 1.80124749 9.29716865 0.2697118 0.2500000 0.2002575 !ion 4 10.47986072 1.80124749 9.11494087 0.7376598 0.2500000 0.1967182 !ion 5 0.06724744 1.80124749 6.84974568 0.0060203 0.2500000 0.1473838 !ion 6 6.99184481 1.80124749 6.17029165 0.4921611 0.2500000 0.1331610 !ion 7 0.00519799 5.40374246 4.20291008 0.0011614 0.7500000 0.0904306 !ion 8 7.13517679 5.40374246 3.59705988 0.5017388 0.7500000 0.0778033 !ion 9 3.37267057 5.40374246 1.28635914 0.2370845 0.7500000 0.0278705 !ion 10 10.88016218 5.40374246 1.26850457 0.7642835 0.7500000 0.0279162 !ion 11 9.80759095 1.80124749 34.40787458 0.6952433 0.2500000 0.7408855 !ion 12 5.69099944 1.80124749 35.82318089 0.4064299 0.2500000 0.7711017 !ion 13 10.29926173 5.40374246 37.14205193 0.7302882 0.7500000 0.7997425 !ion 14 3.63507657 5.40374246 37.32427970 0.2623402 0.7500000 0.8032818 !ion 15 -0.19265747 5.40374246 39.62736649 -0.0060203 0.7500000 0.8526162 !ion 16 7.12309248 5.40374246 40.26892892 0.5078389 0.7500000 0.8668390 !ion 17 -0.13060802 1.80124749 42.27420209 -0.0011614 0.2500000 0.9095694 !ion 18 6.97976051 1.80124749 42.84216069 0.4982612 0.2500000 0.9221967 !ion 19 10.74226672 1.80124749 45.15286143 0.7629155 0.2500000 0.9721295 !ion 20 3.23477511 1.80124749 45.17071600 0.2357165 0.2500000 0.9720838 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05204158 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.002962 0.013857 0.020884 0.068041 0.079397 0.095841 ik = 2 0.026820 0.039765 0.046364 0.095637 0.096930 0.126969 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.03200 8 2 3 13 m_ES_WF_in_Rspace(1) 0.03000 36 3 4 11 betar_dot_Psi 0.02400 10 4 5 16 evolve_WFs_in_subspace 0.01500 2 5 6 26 m_Force_term_drv_of_flmt 0.01500 1 6 7 10 modified_gram_schmidt 0.01300 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00500 2 9 10 23 m_CD_hardpart 0.00100 1 10 11 28 m_Force_term_Elocal_and_Epc 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.304757 0.750000 0.259115 4.3073 5.4037 12.0313 1 1 1 !** 2 0.593570 0.750000 0.228898 8.4239 5.4037 10.6160 1 1 1 !** 3 0.269712 0.250000 0.200257 3.8157 1.8012 9.2972 1 1 1 !** 4 0.737660 0.250000 0.196718 10.4799 1.8012 9.1149 1 1 1 !** 5 0.006020 0.250000 0.147384 0.0672 1.8012 6.8497 1 1 1 !** 6 0.492161 0.250000 0.133161 6.9918 1.8012 6.1703 1 1 1 !** 7 0.001161 0.750000 0.090431 0.0052 5.4037 4.2029 1 1 1 !** 8 0.501739 0.750000 0.077803 7.1352 5.4037 3.5971 1 1 1 !** 9 0.237085 0.750000 0.027871 3.3727 5.4037 1.2864 1 1 1 !** 10 0.764284 0.750000 0.027916 10.8802 5.4037 1.2685 1 1 1 !** 11 0.695243 0.250000 0.740885 9.8076 1.8012 34.4079 1 1 1 !** 12 0.406430 0.250000 0.771102 5.6910 1.8012 35.8232 1 1 1 !** 13 0.730288 0.750000 0.799743 10.2993 5.4037 37.1421 1 1 1 !** 14 0.262340 0.750000 0.803282 3.6351 5.4037 37.3243 1 1 1 !** 15 -0.006020 0.750000 0.852616 -0.1927 5.4037 39.6274 1 1 1 !** 16 0.507839 0.750000 0.866839 7.1231 5.4037 40.2689 1 1 1 !** 17 -0.001161 0.250000 0.909569 -0.1306 1.8012 42.2742 1 1 1 !** 18 0.498261 0.250000 0.922197 6.9798 1.8012 42.8422 1 1 1 !** 19 0.762915 0.250000 0.972129 10.7423 1.8012 45.1529 1 1 1 !** 20 0.235716 0.250000 0.972084 3.2348 1.8012 45.1707 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2403473254 -0.0000000000 -0.0378915946 b_vector -0.0000000000 7.2049899429 -0.0000000000 c_vector -0.1254100305 0.0000000000 46.4771121674 -- stress tensor obtained from iteration_unit_cell 54 -- 0.0000010114 -0.0000000000 0.0000001880 -0.0000000000 -0.0000010018 0.0000000000 0.0000001880 0.0000000000 -0.0000015316 -- current cps and pos -- 4.3073463421 5.4037424572 12.0313459932 0.3047567451 0.7500000000 0.2591145007 8.4239378563 5.4037424572 10.6160396834 0.5935700726 0.7500000000 0.2288982793 3.8156755620 1.8012474857 9.2971686459 0.2697118103 0.2500000000 0.2002574606 10.4798607218 1.8012474857 9.1149408695 0.7376597573 0.2500000000 0.1967181597 0.0672474412 1.8012474857 6.8497456762 0.0060202780 0.2500000000 0.1473838084 6.9918448124 1.8012474857 6.1702916491 0.4921610676 0.2500000000 0.1331610362 0.0051979931 5.4037424572 4.2029100785 0.0011614113 0.7500000000 0.0904306204 7.1351767866 5.4037424572 3.5970598822 0.5017387522 0.7500000000 0.0778032755 3.3726705703 5.4037424572 1.2863591405 0.2370845134 0.7500000000 0.0278705494 10.8801621834 5.4037424572 1.2685045706 0.7642835464 0.7500000000 0.0279162029 9.8075909528 1.8012474857 34.4078745795 0.6952432549 0.2500000000 0.7408854993 5.6909994386 1.8012474857 35.8231808893 0.4064299274 0.2500000000 0.7711017207 10.2992617328 5.4037424572 37.1420519269 0.7302881897 0.7500000000 0.7997425394 3.6350765731 5.4037424572 37.3242797033 0.2623402427 0.7500000000 0.8032818403 -0.1926574717 5.4037424572 39.6273664912 -0.0060202780 0.7500000000 0.8526161916 7.1230924824 5.4037424572 40.2689289237 0.5078389324 0.7500000000 0.8668389638 -0.1306080236 1.8012474857 42.2742020889 -0.0011614113 0.2500000000 0.9095693796 6.9797605082 1.8012474857 42.8421606905 0.4982612478 0.2500000000 0.9221967245 10.7422667246 1.8012474857 45.1528614323 0.7629154866 0.2500000000 0.9721294506 3.2347751115 1.8012474857 45.1707160022 0.2357164536 0.2500000000 0.9720837971 -- max. stress : 0.0000015316 -- -- force acting on the unit cell -- a_vector 0.0000143961 0.0000000000 0.0000027349 b_vector -0.0000000000 -0.0000072177 0.0000000000 c_vector 0.0000086097 -0.0000000000 -0.0000712057 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0009521644 -0.0000000000 0.0011169925 b_vector -0.0000000000 -0.0014158502 0.0000000000 c_vector 0.0036282500 0.0000000000 -0.0045686872 max: 0.0045686872 -- new lattice -- a_vector 14.2412994898 -0.0000000000 -0.0367746022 b_vector -0.0000000000 7.2035740927 -0.0000000000 c_vector -0.1217817805 0.0000000000 46.4725434801 -- new cps and pos -- 4.3085766528 5.4026805696 12.0305025911 0.3047567451 0.7500000000 0.2591145007 8.4253335328 5.4026805696 10.6156569321 0.5935700726 0.7500000000 0.2288982793 3.8166589561 1.8008935232 9.2965549982 0.2697118103 0.2500000000 0.2002574606 10.4812768378 1.8008935232 9.1148660861 0.7376597573 0.2500000000 0.1967181597 0.0677879188 1.8008935232 6.8490790503 0.0060202780 0.2500000000 0.1473838084 6.9927965722 1.8008935232 6.1702330182 0.4921610676 0.2500000000 0.1331610362 0.0055272039 5.4026805696 4.2024982265 0.0011614113 0.7500000000 0.0904306204 7.1359368141 5.4026805696 3.5972648618 0.5017387522 0.7500000000 0.0778032755 3.3729974351 5.4026805696 1.2864966303 0.2370845134 0.7500000000 0.0278705494 10.8809911939 5.4026805696 1.2692307291 0.7642835464 0.7500000000 0.0279162029 9.8109410565 1.8008935232 34.4052662869 0.6952432549 0.2500000000 0.7408854993 5.6941841765 1.8008935232 35.8201119459 0.4064299274 0.2500000000 0.7711017207 10.3028587531 5.4026805696 37.1392138797 0.7302881897 0.7500000000 0.7997425394 3.6382408714 5.4026805696 37.3209027919 0.2623402427 0.7500000000 0.8032818403 -0.1895696993 5.4026805696 39.6234644299 -0.0060202780 0.7500000000 0.8526161916 7.1267211370 5.4026805696 40.2655358598 0.5078389324 0.7500000000 0.8668389638 -0.1273089844 1.8008935232 42.2700452536 -0.0011614113 0.2500000000 0.9095693796 6.9835808951 1.8008935232 42.8385040162 0.4982612478 0.2500000000 0.9221967245 10.7465202742 1.8008935232 45.1492722477 0.7629154866 0.2500000000 0.9721294506 3.2385265153 1.8008935232 45.1665381489 0.2357164536 0.2500000000 0.9720837971 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4412 0.0000 0.0003 14.2413 -0.0000 -0.1218 0.0000 0.8722 0.0000 -0.0000 7.2036 0.0000 0.0012 -0.0000 0.1352 -0.0368 -0.0000 46.4725 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.24135 a2= 7.20357 a3= 46.47270 a.u. a = 90.00000 b = 90.29810 g = 90.00000 deg. axis angle 18.84744 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4412 0.0000 0.0003 14.2413 -0.0000 -0.1218 0.0000 0.8722 0.0000 -0.0000 7.2036 0.0000 0.0012 -0.0000 0.1352 -0.0368 -0.0000 46.4725 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.308576653 5.402680570 12.030502591 0.000000000 2 8.425333533 5.402680570 10.615656932 0.000000000 3 3.816658956 1.800893523 9.296554998 0.000000000 4 10.481276838 1.800893523 9.114866086 0.000000000 5 0.067787919 1.800893523 6.849079050 0.000000000 6 6.992796572 1.800893523 6.170233018 0.000000000 7 0.005527204 5.402680570 4.202498227 0.000000000 8 7.135936814 5.402680570 3.597264862 0.000000000 9 3.372997435 5.402680570 1.286496630 0.000000000 10 10.880991194 5.402680570 1.269230729 0.000000000 11 9.810941057 1.800893523 34.405266287 0.000000000 12 5.694184176 1.800893523 35.820111946 0.000000000 13 10.302858753 5.402680570 37.139213880 0.000000000 14 3.638240871 5.402680570 37.320902792 0.000000000 15 -0.189569699 5.402680570 39.623464430 0.000000000 16 7.126721137 5.402680570 40.265535860 0.000000000 17 -0.127308984 1.800893523 42.270045254 0.000000000 18 6.983580895 1.800893523 42.838504016 0.000000000 19 10.746520274 1.800893523 45.149272248 0.000000000 20 3.238526515 1.800893523 45.166538149 0.000000000 === Symmetrized internal coordinates === 1 0.304756745 0.750000000 0.259114501 2 0.593570073 0.750000000 0.228898279 3 0.269711810 0.250000000 0.200257461 4 0.737659757 0.250000000 0.196718160 5 0.006020278 0.250000000 0.147383808 6 0.492161068 0.250000000 0.133161036 7 0.001161411 0.750000000 0.090430620 8 0.501738752 0.750000000 0.077803276 9 0.237084513 0.750000000 0.027870549 10 0.764283546 0.750000000 0.027916203 11 0.695243255 0.250000000 0.740885499 12 0.406429927 0.250000000 0.771101721 13 0.730288190 0.750000000 0.799742539 14 0.262340243 0.750000000 0.803281840 15 -0.006020278 0.750000000 0.852616192 16 0.507838932 0.750000000 0.866838964 17 -0.001161411 0.250000000 0.909569380 18 0.498261248 0.250000000 0.922196724 19 0.762915487 0.250000000 0.972129451 20 0.235716454 0.250000000 0.972083797 === Lattice parameters === a ,b ,c = 14.24134697 7.20357409 46.47270305 Bohr alpha,beta,gamma = 90.00000000 90.29809556 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 3.6018 0.0000 1.0000 0.0000 0.5000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 3.6018 -0.0000 -1.0000 -0.0000 0.5000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 60 KNXP,KNYP,KNZP = 19 10 60 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 60 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5175 41191 41191 !pwBS kgp_reduced = 41191 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 41191 !kgp = 41191 !kgp_reduced = 41191 !|| ista_kngp, iend_kngp = 1, 2060, mp_kngp = 2060, kngp = 41191 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 632 n_rGpv = 19 10 60 mmdim = 38 20 120 !pwBS: g_list size = 38 20 120 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 59085120 78742976 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 72363328 53246720 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1101 -0.3271 0.0673 -0.2500 -0.3750 0.5000 0.5000 2 -0.1101 -0.1090 0.0673 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5182 5182 6393 !# JJT(=sum(iba)) = 10315 MEAN GRV = 3.99980609 !# pwbs kg_gamma = 0 ! iba( 1) = 5133, nbase( 5133, 1) = 6393 ! iba( 2) = 5182, nbase( 5182, 2) = 5819 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2060, mp_kgpm = 2060, kgpm = 41191 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5133 <> !|| ik = 2 iba( 2) = 5182 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002002712587 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2002712587D-02 alf = 2.166667 aamin = 13.000000 ! kg = 41191 newldg = 13703 Ewald sum = 0.223143094613D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 16 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.87800 1 1 2 8 m_XC_cal_potential 0.08900 4 2 3 13 m_ES_WF_in_Rspace(1) 0.03400 42 3 4 15 m_ES_Vnonlocal_W 0.03200 8 4 5 11 betar_dot_Psi 0.02800 12 5 6 2 m_PP_vanderbilt_type 0.01700 2 6 7 10 modified_gram_schmidt 0.01600 4 7 8 16 evolve_WFs_in_subspace 0.01500 2 8 9 26 m_Force_term_drv_of_flmt 0.01500 1 9 10 4 m_PP_local_part 0.01100 1 10 11 12 energy_eigen_values 0.01000 4 11 12 22 m_CD_softpart 0.00700 1 12 13 23 m_CD_hardpart 0.00100 1 13 14 1 m_IS_symm_check_of_pos 0.00100 1 14 15 28 m_Force_term_Elocal_and_Epc 0.00100 1 15 16 30 m_CD_wd_chgq 0.00100 1 16 <> ---- iteration(total, unitcell, ionic, elelctronic) = 2381 55 1 1 ---- TOTAL ENERGY FOR 2381 -TH ITER= -47.230957161488 edel = 0.313742D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.779007644758 HA= 223.181160584451 XC= -21.827187087568 LO= -540.812417144628 NL= 17.305445500500 EW= 223.143094613259 PC= 0.000000000000 EN= -0.000061272259 PHYSICALLY CORRECT ENERGY = -47.230926525359 ### Warning(4202): Number of <> = 1244, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 2381) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06100 23.46 6 1 2 17 decide_correction_vector 0.05600 21.54 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 16.92 54 3 4 20 prepare_Hloc_phi 0.04000 15.38 6 4 5 15 m_ES_Vnonlocal_W 0.03600 13.85 8 5 6 11 betar_dot_Psi 0.02300 8.85 10 6 7 8 m_XC_cal_potential 0.02300 8.85 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.77 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01300 5.00 6 9 10 22 m_CD_softpart 0.00800 3.08 1 10 Total cputime of ( 2381 )-th iteration 0.26000 / 515.586 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2382 55 1 2 ---- TOTAL ENERGY FOR 2382 -TH ITER= -76.008416934596 edel = -0.287775D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.853412729011 HA= 314.493956487359 XC= -24.233085777611 LO= -643.107530798580 NL= 20.841735811967 EW= 223.143094613259 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 63, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2383 55 1 3 ---- TOTAL ENERGY FOR 2383 -TH ITER= -77.787869884145 edel = -0.177945D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.654565893501 HA= 314.539377603121 XC= -24.370014431690 LO= -642.460023196895 NL= 19.705129634559 EW= 223.143094613259 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2384 55 1 4 ---- TOTAL ENERGY FOR 2384 -TH ITER= -78.170516297926 edel = -0.382646D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.200543121879 HA= 313.454055320268 XC= -24.270925026014 LO= -640.635649328912 NL= 18.938365001596 EW= 223.143094613259 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2385 55 1 5 ---- TOTAL ENERGY FOR 2385 -TH ITER= -78.406111893438 edel = -0.235596D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.331619622771 HA= 309.753600752535 XC= -23.961220238477 LO= -635.328320160931 NL= 17.655113517405 EW= 223.143094613259 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2386 55 1 6 ---- TOTAL ENERGY FOR 2386 -TH ITER= -78.448006762356 edel = -0.418949D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.368064725326 HA= 308.830564645302 XC= -23.972231616337 LO= -634.463263622201 NL= 17.645764492296 EW= 223.143094613259 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2387 55 1 7 ---- TOTAL ENERGY FOR 2387 -TH ITER= -78.531724989122 edel = -0.837182D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.304295955284 HA= 305.628785125299 XC= -23.950636682337 LO= -631.155760128113 NL= 17.498496127486 EW= 223.143094613259 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2388 55 1 8 ---- TOTAL ENERGY FOR 2388 -TH ITER= -78.556725880484 edel = -0.250009D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.218038784527 HA= 304.307221712126 XC= -23.918750429361 LO= -629.729729067757 NL= 17.423398506723 EW= 223.143094613259 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 472, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2389 55 1 9 ---- TOTAL ENERGY FOR 2389 -TH ITER= -78.590947657432 edel = -0.342218D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.135089143454 HA= 301.424568086100 XC= -23.886671481497 LO= -626.813246403547 NL= 17.406218384799 EW= 223.143094613259 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1282, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2390 55 1 10 ---- TOTAL ENERGY FOR 2390 -TH ITER= -78.596361633467 edel = -0.541398D-02 : SOLVER = SUBMAT + PKOSUGI KI= 30.124890015261 HA= 300.670650224175 XC= -23.882893893704 LO= -626.057345075828 NL= 17.405242483371 EW= 223.143094613259 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3468, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 2390) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06400 23.10 6 1 2 17 decide_correction_vector 0.05500 19.86 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 15.16 54 3 4 20 prepare_Hloc_phi 0.04000 14.44 6 4 5 15 m_ES_Vnonlocal_W 0.03600 13.00 8 5 6 16 evolve_WFs_in_subspace 0.02700 9.75 2 6 7 11 betar_dot_Psi 0.02300 8.30 10 7 8 8 m_XC_cal_potential 0.02300 8.30 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.33 6 9 10 22 m_CD_softpart 0.00800 2.89 1 10 Total cputime of ( 2390 )-th iteration 0.27700 / 517.946 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2391 55 1 11 ---- TOTAL ENERGY FOR 2391 -TH ITER= -78.599662773699 edel = -0.330114D-02 : SOLVER = SUBMAT + RMM3 KI= 30.126926851777 HA= 300.282142908539 XC= -23.882146751273 LO= -625.685222230850 NL= 17.415541834849 EW= 223.143094613259 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3560, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 2391) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03400 21.25 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02400 15.00 36 2 3 11 betar_dot_Psi 0.02400 15.00 10 3 4 8 m_XC_cal_potential 0.02300 14.37 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.75 2 5 6 10 modified_gram_schmidt 0.01300 8.12 2 6 7 22 m_CD_softpart 0.00700 4.38 1 7 8 12 energy_eigen_values 0.00400 2.50 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 2391 )-th iteration 0.16000 / 518.106 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2392 55 1 12 ---- TOTAL ENERGY FOR 2392 -TH ITER= -78.601226430091 edel = -0.156366D-02 : SOLVER = SUBMAT + RMM3 KI= 30.117035028547 HA= 299.971583742126 XC= -23.878269307499 LO= -625.362454614943 NL= 17.407784108419 EW= 223.143094613259 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3863, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2393 55 1 13 ---- TOTAL ENERGY FOR 2393 -TH ITER= -78.603449419535 edel = -0.222299D-02 : SOLVER = SUBMAT + RMM3 KI= 30.083132712265 HA= 299.325203334238 XC= -23.863816901005 LO= -624.691352555698 NL= 17.400289377406 EW= 223.143094613259 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4507, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2394 55 1 14 ---- TOTAL ENERGY FOR 2394 -TH ITER= -78.604366274424 edel = -0.916855D-03 : SOLVER = SUBMAT + RMM3 KI= 30.067073682498 HA= 298.981575256687 XC= -23.857947886351 LO= -624.322988271884 NL= 17.384826331366 EW= 223.143094613259 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3166, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2395 55 1 15 ---- TOTAL ENERGY FOR 2395 -TH ITER= -78.604244320226 edel = 0.121954D-03 : SOLVER = SUBMAT + RMM3 KI= 30.065787958910 HA= 299.159810949749 XC= -23.858021838105 LO= -624.489076696051 NL= 17.374160692012 EW= 223.143094613259 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2650, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2396 55 1 16 ---- TOTAL ENERGY FOR 2396 -TH ITER= -78.604895416144 edel = -0.651096D-03 : SOLVER = SUBMAT + RMM3 KI= 30.051642822591 HA= 298.741492611718 XC= -23.852662156468 LO= -624.055709967251 NL= 17.367246660008 EW= 223.143094613259 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2397 55 1 17 ---- TOTAL ENERGY FOR 2397 -TH ITER= -78.605137941908 edel = -0.242526D-03 : SOLVER = SUBMAT + RMM3 KI= 30.045362121448 HA= 298.511863081644 XC= -23.850497383944 LO= -623.823485463671 NL= 17.368525089356 EW= 223.143094613259 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2398 55 1 18 ---- TOTAL ENERGY FOR 2398 -TH ITER= -78.605165405494 edel = -0.274636D-04 : SOLVER = SUBMAT + RMM3 KI= 30.042918035714 HA= 298.457926884068 XC= -23.849423346487 LO= -623.768304634788 NL= 17.368623042741 EW= 223.143094613259 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2399 55 1 19 ---- TOTAL ENERGY FOR 2399 -TH ITER= -78.605182404488 edel = -0.169990D-04 : SOLVER = SUBMAT + RMM3 KI= 30.046189842543 HA= 298.508924715892 XC= -23.850452871037 LO= -623.824752963912 NL= 17.371814258767 EW= 223.143094613259 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2400 55 1 20 ---- TOTAL ENERGY FOR 2400 -TH ITER= -78.605185266542 edel = -0.286205D-05 : SOLVER = SUBMAT + RMM3 KI= 30.045217135422 HA= 298.467770267037 XC= -23.850053066619 LO= -623.782182555472 NL= 17.370968339831 EW= 223.143094613259 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2401 55 1 21 ---- TOTAL ENERGY FOR 2401 -TH ITER= -78.605187483948 edel = -0.221741D-05 : SOLVER = SUBMAT + RMM3 KI= 30.045757857513 HA= 298.486440291932 XC= -23.850308203604 LO= -623.801311582796 NL= 17.371139539749 EW= 223.143094613259 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2402 55 1 22 ---- TOTAL ENERGY FOR 2402 -TH ITER= -78.605188652891 edel = -0.116894D-05 : SOLVER = SUBMAT + RMM3 KI= 30.045643776040 HA= 298.490165425162 XC= -23.850241003231 LO= -623.804851482888 NL= 17.371000018767 EW= 223.143094613259 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2403 55 1 23 ---- TOTAL ENERGY FOR 2403 -TH ITER= -78.605189144105 edel = -0.491214D-06 : SOLVER = SUBMAT + RMM3 KI= 30.045477995157 HA= 298.490695918121 XC= -23.850176672404 LO= -623.805209280885 NL= 17.370928282647 EW= 223.143094613259 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2404 55 1 24 ---- TOTAL ENERGY FOR 2404 -TH ITER= -78.605189481955 edel = -0.337850D-06 : SOLVER = SUBMAT + RMM3 KI= 30.045385080477 HA= 298.496607968106 XC= -23.850139905423 LO= -623.811018842182 NL= 17.370881603807 EW= 223.143094613259 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2405 55 1 25 ---- TOTAL ENERGY FOR 2405 -TH ITER= -78.605189566873 edel = -0.849176D-07 : SOLVER = SUBMAT + RMM3 KI= 30.045345653902 HA= 298.498873674031 XC= -23.850126885523 LO= -623.813267699343 NL= 17.370891076801 EW= 223.143094613259 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2406 55 1 26 ---- TOTAL ENERGY FOR 2406 -TH ITER= -78.605189612591 edel = -0.457176D-07 : SOLVER = SUBMAT + RMM3 KI= 30.045339231329 HA= 298.497991395419 XC= -23.850123947372 LO= -623.812388637918 NL= 17.370897732694 EW= 223.143094613259 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2407 55 1 27 ---- TOTAL ENERGY FOR 2407 -TH ITER= -78.605189655943 edel = -0.433526D-07 : SOLVER = SUBMAT + RMM3 KI= 30.045345294477 HA= 298.497655091424 XC= -23.850124965877 LO= -623.812058856943 NL= 17.370899167717 EW= 223.143094613259 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2408 55 1 28 ---- TOTAL ENERGY FOR 2408 -TH ITER= -78.605189672807 edel = -0.168634D-07 : SOLVER = SUBMAT + RMM3 KI= 30.045340354171 HA= 298.496987127744 XC= -23.850121647046 LO= -623.811381531827 NL= 17.370891410892 EW= 223.143094613259 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2409 55 1 29 ---- TOTAL ENERGY FOR 2409 -TH ITER= -78.605189687523 edel = -0.147168D-07 : SOLVER = SUBMAT + RMM3 KI= 30.045340243603 HA= 298.496174142883 XC= -23.850121693920 LO= -623.810573097336 NL= 17.370896103988 EW= 223.143094613259 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2410 55 1 30 ---- TOTAL ENERGY FOR 2410 -TH ITER= -78.605189691877 edel = -0.435375D-08 : SOLVER = SUBMAT + RMM3 KI= 30.045335021514 HA= 298.495619294531 XC= -23.850119260894 LO= -623.810008584782 NL= 17.370889224494 EW= 223.143094613259 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2411 55 1 31 ---- TOTAL ENERGY FOR 2411 -TH ITER= -78.605189696648 edel = -0.477127D-08 : SOLVER = SUBMAT + RMM3 KI= 30.045330891145 HA= 298.495542227396 XC= -23.850117409016 LO= -623.809926267130 NL= 17.370886247698 EW= 223.143094613259 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2412 55 1 32 ---- TOTAL ENERGY FOR 2412 -TH ITER= -78.605189699628 edel = -0.297976D-08 : SOLVER = SUBMAT + RMM3 KI= 30.045335427946 HA= 298.495737193413 XC= -23.850118657073 LO= -623.810125240273 NL= 17.370886963100 EW= 223.143094613259 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2413 55 1 33 ---- TOTAL ENERGY FOR 2413 -TH ITER= -78.605189700918 edel = -0.129012D-08 : SOLVER = SUBMAT + RMM3 KI= 30.045339630004 HA= 298.496100681820 XC= -23.850120092145 LO= -623.810494201466 NL= 17.370889667609 EW= 223.143094613259 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1290D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.995309742872D-03 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 2413 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.308577 5.402681 12.030503 -0.000062 0.000000 0.000993 0.000995 !forc 2 11 9.810941 1.800894 34.405266 0.000062 0.000000 -0.000993 0.000995 !forc 3 2 8.425334 5.402681 10.615657 -0.000080 0.000000 0.000867 0.000870 !forc 4 12 5.694184 1.800894 35.820112 0.000080 0.000000 -0.000867 0.000870 !forc 5 3 3.816659 1.800894 9.296555 0.000000 0.000000 0.000724 0.000724 !forc 6 13 10.302859 5.402681 37.139214 -0.000000 0.000000 -0.000724 0.000724 !forc 7 4 10.481277 1.800894 9.114866 -0.000002 0.000000 0.000654 0.000654 !forc 8 14 3.638241 5.402681 37.320903 0.000002 0.000000 -0.000654 0.000654 !forc 9 5 0.067788 1.800894 6.849079 0.000064 0.000000 0.000609 0.000612 !forc 10 15 -0.189570 5.402681 39.623464 -0.000064 0.000000 -0.000609 0.000612 STRESS TENSOR KI 0.0041746814 0.0000000000 0.0000092920 0.0000000000 0.0041867219 0.0000000000 0.0000092920 0.0000000000 0.0042428164 STRESS TENSOR G1 -0.0004142288 -0.0000000000 -0.0000044359 -0.0000000000 -0.0004125364 0.0000000000 -0.0000044359 0.0000000000 -0.0004241156 STRESS TENSOR G2 0.0002935436 0.0000000000 0.0000029434 0.0000000000 0.0002934314 -0.0000000000 0.0000029434 -0.0000000000 0.0002995080 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014119535 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014119535 0.0000000000 -0.0000000000 0.0000000000 -0.0014119535 STRESS TENSOR XC -0.0015326388 -0.0000000000 -0.0000014926 -0.0000000000 -0.0015310585 0.0000000000 -0.0000014926 0.0000000000 -0.0015365611 STRESS TENSOR LO -0.1264859684 -0.0000000000 0.0013327071 -0.0000000000 -0.1283839752 0.0000000000 0.0013327071 0.0000000000 0.1221453600 STRESS TENSOR HA 0.0611219259 0.0000000000 -0.0004843845 0.0000000000 0.0619140658 -0.0000000000 -0.0004843845 -0.0000000000 -0.0604253915 STRESS TENSOR NL 0.0051102145 0.0000000000 -0.0000517230 0.0000000000 0.0051140862 0.0000000000 -0.0000517230 0.0000000000 0.0050803800 STRESS TENSOR EW 0.0576127244 0.0000000000 -0.0008044579 0.0000000000 0.0587000476 -0.0000000000 -0.0008044579 -0.0000000000 -0.0695077665 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000009389 -0.0000000000 -0.0000000589 -0.0000000000 -0.0000001122 -0.0000000000 -0.0000000589 -0.0000000000 -0.0000011627 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000009389 -0.0000000000 -0.0000000589 -0.0000000000 -0.0000001122 -0.0000000000 -0.0000000589 -0.0000000000 -0.0000011627 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.30857665 5.40268057 12.03050259 0.3047567 0.7500000 0.2591145 !ion 2 8.42533353 5.40268057 10.61565693 0.5935701 0.7500000 0.2288983 !ion 3 3.81665896 1.80089352 9.29655500 0.2697118 0.2500000 0.2002575 !ion 4 10.48127684 1.80089352 9.11486609 0.7376598 0.2500000 0.1967182 !ion 5 0.06778792 1.80089352 6.84907905 0.0060203 0.2500000 0.1473838 !ion 6 6.99279657 1.80089352 6.17023302 0.4921611 0.2500000 0.1331610 !ion 7 0.00552720 5.40268057 4.20249823 0.0011614 0.7500000 0.0904306 !ion 8 7.13593681 5.40268057 3.59726486 0.5017388 0.7500000 0.0778033 !ion 9 3.37299744 5.40268057 1.28649663 0.2370845 0.7500000 0.0278705 !ion 10 10.88099119 5.40268057 1.26923073 0.7642835 0.7500000 0.0279162 !ion 11 9.81094106 1.80089352 34.40526629 0.6952433 0.2500000 0.7408855 !ion 12 5.69418418 1.80089352 35.82011195 0.4064299 0.2500000 0.7711017 !ion 13 10.30285875 5.40268057 37.13921388 0.7302882 0.7500000 0.7997425 !ion 14 3.63824087 5.40268057 37.32090279 0.2623402 0.7500000 0.8032818 !ion 15 -0.18956970 5.40268057 39.62346443 -0.0060203 0.7500000 0.8526162 !ion 16 7.12672114 5.40268057 40.26553586 0.5078389 0.7500000 0.8668390 !ion 17 -0.12730898 1.80089352 42.27004525 -0.0011614 0.2500000 0.9095694 !ion 18 6.98358090 1.80089352 42.83850402 0.4982612 0.2500000 0.9221967 !ion 19 10.74652027 1.80089352 45.14927225 0.7629155 0.2500000 0.9721295 !ion 20 3.23852652 1.80089352 45.16653815 0.2357165 0.2500000 0.9720838 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05213071 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.002991 0.013917 0.020939 0.068075 0.079428 0.095892 ik = 2 0.026866 0.039829 0.046425 0.095705 0.097009 0.127400 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 13 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.03300 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 36 3 4 11 betar_dot_Psi 0.02500 10 4 5 16 evolve_WFs_in_subspace 0.01500 2 5 6 26 m_Force_term_drv_of_flmt 0.01500 1 6 7 10 modified_gram_schmidt 0.01300 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00400 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 23 m_CD_hardpart 0.00100 1 11 12 28 m_Force_term_Elocal_and_Epc 0.00100 1 12 13 30 m_CD_wd_chgq 0.00100 1 13 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.304757 0.750000 0.259115 4.3086 5.4027 12.0305 1 1 1 !** 2 0.593570 0.750000 0.228898 8.4253 5.4027 10.6157 1 1 1 !** 3 0.269712 0.250000 0.200257 3.8167 1.8009 9.2966 1 1 1 !** 4 0.737660 0.250000 0.196718 10.4813 1.8009 9.1149 1 1 1 !** 5 0.006020 0.250000 0.147384 0.0678 1.8009 6.8491 1 1 1 !** 6 0.492161 0.250000 0.133161 6.9928 1.8009 6.1702 1 1 1 !** 7 0.001161 0.750000 0.090431 0.0055 5.4027 4.2025 1 1 1 !** 8 0.501739 0.750000 0.077803 7.1359 5.4027 3.5973 1 1 1 !** 9 0.237085 0.750000 0.027871 3.3730 5.4027 1.2865 1 1 1 !** 10 0.764284 0.750000 0.027916 10.8810 5.4027 1.2692 1 1 1 !** 11 0.695243 0.250000 0.740885 9.8109 1.8009 34.4053 1 1 1 !** 12 0.406430 0.250000 0.771102 5.6942 1.8009 35.8201 1 1 1 !** 13 0.730288 0.750000 0.799743 10.3029 5.4027 37.1392 1 1 1 !** 14 0.262340 0.750000 0.803282 3.6382 5.4027 37.3209 1 1 1 !** 15 -0.006020 0.750000 0.852616 -0.1896 5.4027 39.6235 1 1 1 !** 16 0.507839 0.750000 0.866839 7.1267 5.4027 40.2655 1 1 1 !** 17 -0.001161 0.250000 0.909569 -0.1273 1.8009 42.2700 1 1 1 !** 18 0.498261 0.250000 0.922197 6.9836 1.8009 42.8385 1 1 1 !** 19 0.762915 0.250000 0.972129 10.7465 1.8009 45.1493 1 1 1 !** 20 0.235716 0.250000 0.972084 3.2385 1.8009 45.1665 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2412994898 -0.0000000000 -0.0367746022 b_vector -0.0000000000 7.2035740927 -0.0000000000 c_vector -0.1217817805 0.0000000000 46.4725434801 -- stress tensor obtained from iteration_unit_cell 55 -- 0.0000009389 -0.0000000000 -0.0000000589 -0.0000000000 -0.0000001122 -0.0000000000 -0.0000000589 -0.0000000000 -0.0000011627 -- current cps and pos -- 4.3085766528 5.4026805696 12.0305025911 0.3047567451 0.7500000000 0.2591145007 8.4253335328 5.4026805696 10.6156569321 0.5935700726 0.7500000000 0.2288982793 3.8166589561 1.8008935232 9.2965549982 0.2697118103 0.2500000000 0.2002574606 10.4812768378 1.8008935232 9.1148660861 0.7376597573 0.2500000000 0.1967181597 0.0677879188 1.8008935232 6.8490790503 0.0060202780 0.2500000000 0.1473838084 6.9927965722 1.8008935232 6.1702330182 0.4921610676 0.2500000000 0.1331610362 0.0055272039 5.4026805696 4.2024982265 0.0011614113 0.7500000000 0.0904306204 7.1359368141 5.4026805696 3.5972648618 0.5017387522 0.7500000000 0.0778032755 3.3729974351 5.4026805696 1.2864966303 0.2370845134 0.7500000000 0.0278705494 10.8809911939 5.4026805696 1.2692307291 0.7642835464 0.7500000000 0.0279162029 9.8109410565 1.8008935232 34.4052662869 0.6952432549 0.2500000000 0.7408854993 5.6941841765 1.8008935232 35.8201119459 0.4064299274 0.2500000000 0.7711017207 10.3028587531 5.4026805696 37.1392138797 0.7302881897 0.7500000000 0.7997425394 3.6382408714 5.4026805696 37.3209027919 0.2623402427 0.7500000000 0.8032818403 -0.1895696993 5.4026805696 39.6234644299 -0.0060202780 0.7500000000 0.8526161916 7.1267211370 5.4026805696 40.2655358598 0.5078389324 0.7500000000 0.8668389638 -0.1273089844 1.8008935232 42.2700452536 -0.0011614113 0.2500000000 0.9095693796 6.9835808951 1.8008935232 42.8385040162 0.4982612478 0.2500000000 0.9221967245 10.7465202742 1.8008935232 45.1492722477 0.7629154866 0.2500000000 0.9721294506 3.2385265153 1.8008935232 45.1665381489 0.2357164536 0.2500000000 0.9720837971 -- max. stress : 0.0000011627 -- -- force acting on the unit cell -- a_vector 0.0000133735 0.0000000000 -0.0000007954 b_vector 0.0000000000 -0.0000008083 0.0000000000 c_vector -0.0000028493 -0.0000000000 -0.0000540260 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0006305348 -0.0000000000 0.0007215340 b_vector -0.0000000000 -0.0009151859 0.0000000000 c_vector 0.0023434458 0.0000000000 -0.0030073511 max: 0.0030073511 -- new lattice -- a_vector 14.2419300246 -0.0000000000 -0.0360530682 b_vector -0.0000000000 7.2026589068 -0.0000000000 c_vector -0.1194383347 0.0000000000 46.4695361290 -- new cps and pos -- 4.3093760333 5.4019941801 12.0299432352 0.3047567451 0.7500000000 0.2591145007 8.4262442101 5.4019941801 10.6153968356 0.5935700726 0.7500000000 0.2288982793 3.8172983113 1.8006647267 9.2961473600 0.2697118103 0.2500000000 0.2002574606 10.4822029563 1.8006647267 9.1148067321 0.7376597573 0.2500000000 0.1967181597 0.0681371007 1.8006647267 6.8486401592 0.0060202780 0.2500000000 0.1473838084 6.9934189526 1.8006647267 6.1701876671 0.4921610676 0.2500000000 0.1331610362 0.0057398554 5.4019941801 4.2022271079 0.0011614113 0.7500000000 0.0904306204 7.1364355056 5.4019941801 3.5973929016 0.5017387522 0.7500000000 0.0778032755 3.3732122382 5.4019941801 1.2865838783 0.2370845134 0.7500000000 0.0278705494 10.8815385214 5.4019941801 1.2696982319 0.7642835464 0.7500000000 0.0279162029 9.8131156566 1.8006647267 34.4035398257 0.6952432549 0.2500000000 0.7408854993 5.6962474798 1.8006647267 35.8180862253 0.4064299274 0.2500000000 0.7711017207 10.3051933786 5.4019941801 37.1373357009 0.7302881897 0.7500000000 0.7997425394 3.6402887336 5.4019941801 37.3186763287 0.2623402427 0.7500000000 0.8032818403 -0.1875754354 5.4019941801 39.6208959698 -0.0060202780 0.7500000000 0.8526161916 7.1290727373 5.4019941801 40.2632953937 0.5078389324 0.7500000000 0.8668389638 -0.1251781901 1.8006647267 42.2673090211 -0.0011614113 0.2500000000 0.9095693796 6.9860561843 1.8006647267 42.8360901592 0.4982612478 0.2500000000 0.9221967245 10.7492794517 1.8006647267 45.1468991826 0.7629154866 0.2500000000 0.9721294506 3.2409531685 1.8006647267 45.1637848290 0.2357164536 0.2500000000 0.9720837971 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4412 0.0000 0.0003 14.2419 -0.0000 -0.1194 0.0000 0.8723 0.0000 -0.0000 7.2027 0.0000 0.0011 -0.0000 0.1352 -0.0361 -0.0000 46.4695 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.24198 a2= 7.20266 a3= 46.46969 a.u. a = 90.00000 b = 90.29231 g = 90.00000 deg. axis angle 18.85077 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4412 0.0000 0.0003 14.2419 -0.0000 -0.1194 0.0000 0.8723 0.0000 -0.0000 7.2027 0.0000 0.0011 -0.0000 0.1352 -0.0361 -0.0000 46.4695 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.309376033 5.401994180 12.029943235 0.000000000 2 8.426244210 5.401994180 10.615396836 0.000000000 3 3.817298311 1.800664727 9.296147360 0.000000000 4 10.482202956 1.800664727 9.114806732 0.000000000 5 0.068137101 1.800664727 6.848640159 0.000000000 6 6.993418953 1.800664727 6.170187667 0.000000000 7 0.005739855 5.401994180 4.202227108 0.000000000 8 7.136435506 5.401994180 3.597392902 0.000000000 9 3.373212238 5.401994180 1.286583878 0.000000000 10 10.881538521 5.401994180 1.269698232 0.000000000 11 9.813115657 1.800664727 34.403539826 0.000000000 12 5.696247480 1.800664727 35.818086225 0.000000000 13 10.305193379 5.401994180 37.137335701 0.000000000 14 3.640288734 5.401994180 37.318676329 0.000000000 15 -0.187575435 5.401994180 39.620895970 0.000000000 16 7.129072737 5.401994180 40.263295394 0.000000000 17 -0.125178190 1.800664727 42.267309021 0.000000000 18 6.986056184 1.800664727 42.836090159 0.000000000 19 10.749279452 1.800664727 45.146899183 0.000000000 20 3.240953168 1.800664727 45.163784829 0.000000000 === Symmetrized internal coordinates === 1 0.304756745 0.750000000 0.259114501 2 0.593570073 0.750000000 0.228898279 3 0.269711810 0.250000000 0.200257461 4 0.737659757 0.250000000 0.196718160 5 0.006020278 0.250000000 0.147383808 6 0.492161068 0.250000000 0.133161036 7 0.001161411 0.750000000 0.090430620 8 0.501738752 0.750000000 0.077803276 9 0.237084513 0.750000000 0.027870549 10 0.764283546 0.750000000 0.027916203 11 0.695243255 0.250000000 0.740885499 12 0.406429927 0.250000000 0.771101721 13 0.730288190 0.750000000 0.799742539 14 0.262340243 0.750000000 0.803281840 15 -0.006020278 0.750000000 0.852616192 16 0.507838932 0.750000000 0.866838964 17 -0.001161411 0.250000000 0.909569380 18 0.498261248 0.250000000 0.922196724 19 0.762915487 0.250000000 0.972129451 20 0.235716454 0.250000000 0.972083797 === Lattice parameters === a ,b ,c = 14.24197566 7.20265891 46.46968962 Bohr alpha,beta,gamma = 90.00000000 90.29230660 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 3.6013 0.0000 1.0000 0.0000 0.5000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 3.6013 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 60 KNXP,KNYP,KNZP = 19 10 60 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 60 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5175 41179 41179 !pwBS kgp_reduced = 41179 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 41179 !kgp = 41179 !kgp_reduced = 41179 !|| ista_kngp, iend_kngp = 1, 2059, mp_kngp = 2059, kngp = 41179 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 631 n_rGpv = 19 10 60 mmdim = 38 20 120 !pwBS: g_list size = 38 20 120 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 53246912 53206016 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 53206144 62660992 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1101 -0.3271 0.0673 -0.2500 -0.3750 0.5000 0.5000 2 -0.1101 -0.1090 0.0673 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5182 5182 6393 !# JJT(=sum(iba)) = 10315 MEAN GRV = 3.99996949 !# pwbs kg_gamma = 0 ! iba( 1) = 5133, nbase( 5133, 1) = 6393 ! iba( 2) = 5182, nbase( 5182, 2) = 5819 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2059, mp_kgpm = 2059, kgpm = 41179 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5133 <> !|| ik = 2 iba( 2) = 5182 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002003007477 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2003007477D-02 alf = 2.166667 aamin = 13.000000 ! kg = 41179 newldg = 13703 Ewald sum = 0.223145439746D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 17 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.87900 1 1 2 8 m_XC_cal_potential 0.08700 4 2 3 15 m_ES_Vnonlocal_W 0.03300 8 3 4 13 m_ES_WF_in_Rspace(1) 0.03200 42 4 5 11 betar_dot_Psi 0.03200 12 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 10 modified_gram_schmidt 0.01500 4 7 8 16 evolve_WFs_in_subspace 0.01500 2 8 9 26 m_Force_term_drv_of_flmt 0.01500 1 9 10 4 m_PP_local_part 0.01000 1 10 11 12 energy_eigen_values 0.01000 4 11 12 22 m_CD_softpart 0.00700 1 12 13 23 m_CD_hardpart 0.00100 1 13 14 25 m_CD_mix_pulay 0.00100 1 14 15 6 m_IS_structure_factor 0.00100 1 15 16 28 m_Force_term_Elocal_and_Epc 0.00100 1 16 17 30 m_CD_wd_chgq 0.00100 1 17 <> ---- iteration(total, unitcell, ionic, elelctronic) = 2414 56 1 1 ---- TOTAL ENERGY FOR 2414 -TH ITER= -47.319830654424 edel = 0.312854D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.778095058782 HA= 223.925819952757 XC= -21.831714445286 LO= -541.630503324087 NL= 17.293032357842 EW= 223.145439745570 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1294, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 2414) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 21.09 6 1 2 17 decide_correction_vector 0.05700 20.73 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04500 16.36 54 3 4 15 m_ES_Vnonlocal_W 0.04100 14.91 8 4 5 20 prepare_Hloc_phi 0.04000 14.55 6 5 6 11 betar_dot_Psi 0.03300 12.00 10 6 7 16 evolve_WFs_in_subspace 0.02500 9.09 2 7 8 8 m_XC_cal_potential 0.02400 8.73 2 8 9 22 m_CD_softpart 0.00800 2.91 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.55 6 10 Total cputime of ( 2414 )-th iteration 0.27500 / 522.992 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2415 56 1 2 ---- TOTAL ENERGY FOR 2415 -TH ITER= -76.064126238562 edel = -0.287443D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.817670337086 HA= 313.924698815338 XC= -24.234128577769 LO= -642.571467016484 NL= 20.854095259822 EW= 223.145439745570 PC= 0.000000000000 EN= -0.000434802125 PHYSICALLY CORRECT ENERGY = -76.063908837500 ### Warning(4202): Number of <> = 36, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 2415) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05900 22.61 6 1 2 17 decide_correction_vector 0.05600 21.46 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 16.48 54 3 4 15 m_ES_Vnonlocal_W 0.04300 16.48 8 4 5 20 prepare_Hloc_phi 0.03900 14.94 6 5 6 11 betar_dot_Psi 0.03000 11.49 10 6 7 8 m_XC_cal_potential 0.02400 9.20 2 7 8 16 evolve_WFs_in_subspace 0.01200 4.60 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00800 3.07 6 9 10 22 m_CD_softpart 0.00700 2.68 1 10 Total cputime of ( 2415 )-th iteration 0.26100 / 523.252 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2416 56 1 3 ---- TOTAL ENERGY FOR 2416 -TH ITER= -77.806139284914 edel = -0.174201D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.645529942268 HA= 314.147864287723 XC= -24.366936055211 LO= -642.093436829635 NL= 19.715399624371 EW= 223.145439745570 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2417 56 1 4 ---- TOTAL ENERGY FOR 2417 -TH ITER= -78.172219401503 edel = -0.366080D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.200964226746 HA= 313.417677193247 XC= -24.270245833520 LO= -640.606601819314 NL= 18.940547085769 EW= 223.145439745570 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2418 56 1 5 ---- TOTAL ENERGY FOR 2418 -TH ITER= -78.404824113000 edel = -0.232605D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.333979446293 HA= 309.779833610035 XC= -23.961996752786 LO= -635.357460544828 NL= 17.655380382716 EW= 223.145439745570 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2419 56 1 6 ---- TOTAL ENERGY FOR 2419 -TH ITER= -78.448019396222 edel = -0.431953D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.378123401777 HA= 308.839280181949 XC= -23.975911654072 LO= -634.489875049346 NL= 17.654923977900 EW= 223.145439745570 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2420 56 1 7 ---- TOTAL ENERGY FOR 2420 -TH ITER= -78.531394350277 edel = -0.833750D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.309482805707 HA= 305.655776315402 XC= -23.952430047141 LO= -631.194653940556 NL= 17.504990770741 EW= 223.145439745570 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2421 56 1 8 ---- TOTAL ENERGY FOR 2421 -TH ITER= -78.558928211052 edel = -0.275339D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.213466966142 HA= 304.171128842201 XC= -23.917116851420 LO= -629.594296169514 NL= 17.422449255970 EW= 223.145439745570 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 507, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2422 56 1 9 ---- TOTAL ENERGY FOR 2422 -TH ITER= -78.591973046351 edel = -0.330448D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.137200771892 HA= 301.309260900015 XC= -23.887660068538 LO= -626.704924553331 NL= 17.408710158041 EW= 223.145439745570 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1542, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2423 56 1 10 ---- TOTAL ENERGY FOR 2423 -TH ITER= -78.597509818931 edel = -0.553677D-02 : SOLVER = SUBMAT + PKOSUGI KI= 30.128218181776 HA= 300.505173751768 XC= -23.884208736563 LO= -625.902118515785 NL= 17.409985754303 EW= 223.145439745570 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3382, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2424 56 1 11 ---- TOTAL ENERGY FOR 2424 -TH ITER= -78.600221510403 edel = -0.271169D-02 : SOLVER = SUBMAT + RMM3 KI= 30.124020547765 HA= 300.172590145068 XC= -23.881041386918 LO= -625.574322704940 NL= 17.413092143053 EW= 223.145439745570 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3267, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 2424) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04200 26.25 8 1 2 11 betar_dot_Psi 0.03100 19.37 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 17.50 36 3 4 8 m_XC_cal_potential 0.02400 15.00 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.12 2 5 6 22 m_CD_softpart 0.00700 4.38 1 6 7 12 energy_eigen_values 0.00500 3.12 2 7 8 10 modified_gram_schmidt 0.00200 1.25 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 2424 )-th iteration 0.16000 / 525.498 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2425 56 1 12 ---- TOTAL ENERGY FOR 2425 -TH ITER= -78.601871213584 edel = -0.164970D-02 : SOLVER = SUBMAT + RMM3 KI= 30.110989603709 HA= 299.862029528842 XC= -23.875994902339 LO= -625.246659491874 NL= 17.402324302508 EW= 223.145439745570 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4390, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2426 56 1 13 ---- TOTAL ENERGY FOR 2426 -TH ITER= -78.604118390097 edel = -0.224718D-02 : SOLVER = SUBMAT + RMM3 KI= 30.084510705053 HA= 299.220804159809 XC= -23.864671293539 LO= -624.585615638742 NL= 17.395413931752 EW= 223.145439745570 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4728, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2427 56 1 14 ---- TOTAL ENERGY FOR 2427 -TH ITER= -78.604848700364 edel = -0.730310D-03 : SOLVER = SUBMAT + RMM3 KI= 30.065202490381 HA= 298.834345356961 XC= -23.857454903907 LO= -624.168225957483 NL= 17.375844568115 EW= 223.145439745570 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2730, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2428 56 1 15 ---- TOTAL ENERGY FOR 2428 -TH ITER= -78.604931133203 edel = -0.824328D-04 : SOLVER = SUBMAT + RMM3 KI= 30.053053928020 HA= 298.805146721785 XC= -23.853142381458 LO= -624.123235936482 NL= 17.367806789363 EW= 223.145439745570 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1386, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2429 56 1 16 ---- TOTAL ENERGY FOR 2429 -TH ITER= -78.605075740129 edel = -0.144607D-03 : SOLVER = SUBMAT + RMM3 KI= 30.043367666888 HA= 298.488667874243 XC= -23.849697224186 LO= -623.799463325573 NL= 17.366609522929 EW= 223.145439745570 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2430 56 1 17 ---- TOTAL ENERGY FOR 2430 -TH ITER= -78.605161584826 edel = -0.858447D-04 : SOLVER = SUBMAT + RMM3 KI= 30.045186443042 HA= 298.492091304175 XC= -23.850398226363 LO= -623.806415556427 NL= 17.368934705178 EW= 223.145439745570 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2431 56 1 18 ---- TOTAL ENERGY FOR 2431 -TH ITER= -78.605181397986 edel = -0.198132D-04 : SOLVER = SUBMAT + RMM3 KI= 30.047289357937 HA= 298.516294831773 XC= -23.851081521492 LO= -623.834193276289 NL= 17.371069464515 EW= 223.145439745570 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2432 56 1 19 ---- TOTAL ENERGY FOR 2432 -TH ITER= -78.605183684660 edel = -0.228667D-05 : SOLVER = SUBMAT + RMM3 KI= 30.047989436329 HA= 298.486413976232 XC= -23.851169936316 LO= -623.805670569309 NL= 17.371813662835 EW= 223.145439745570 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2433 56 1 20 ---- TOTAL ENERGY FOR 2433 -TH ITER= -78.605185822860 edel = -0.213820D-05 : SOLVER = SUBMAT + RMM3 KI= 30.047780407957 HA= 298.485443310563 XC= -23.851126190447 LO= -623.804256496075 NL= 17.371533399572 EW= 223.145439745570 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2434 56 1 21 ---- TOTAL ENERGY FOR 2434 -TH ITER= -78.605187693179 edel = -0.187032D-05 : SOLVER = SUBMAT + RMM3 KI= 30.047509538469 HA= 298.491228599658 XC= -23.851010224662 LO= -623.809775867442 NL= 17.371420515229 EW= 223.145439745570 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2435 56 1 22 ---- TOTAL ENERGY FOR 2435 -TH ITER= -78.605188345408 edel = -0.652228D-06 : SOLVER = SUBMAT + RMM3 KI= 30.047439163100 HA= 298.495581557286 XC= -23.850980160583 LO= -623.814067743502 NL= 17.371399092722 EW= 223.145439745570 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2436 56 1 23 ---- TOTAL ENERGY FOR 2436 -TH ITER= -78.605188660591 edel = -0.315183D-06 : SOLVER = SUBMAT + RMM3 KI= 30.047273889714 HA= 298.501983816711 XC= -23.850916447556 LO= -623.820236397827 NL= 17.371266732797 EW= 223.145439745570 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2437 56 1 24 ---- TOTAL ENERGY FOR 2437 -TH ITER= -78.605188776021 edel = -0.115430D-06 : SOLVER = SUBMAT + RMM3 KI= 30.047256531084 HA= 298.501915667752 XC= -23.850910754397 LO= -623.820164846449 NL= 17.371274880419 EW= 223.145439745570 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2438 56 1 25 ---- TOTAL ENERGY FOR 2438 -TH ITER= -78.605188856854 edel = -0.808336D-07 : SOLVER = SUBMAT + RMM3 KI= 30.047241384768 HA= 298.500519745647 XC= -23.850903138965 LO= -623.818756410191 NL= 17.371269816316 EW= 223.145439745570 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2439 56 1 26 ---- TOTAL ENERGY FOR 2439 -TH ITER= -78.605188899959 edel = -0.431043D-07 : SOLVER = SUBMAT + RMM3 KI= 30.047241363123 HA= 298.500786186440 XC= -23.850903532586 LO= -623.819029324195 NL= 17.371276661689 EW= 223.145439745570 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 2439) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 22.86 8 1 2 11 betar_dot_Psi 0.03100 17.71 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 16.57 36 3 4 8 m_XC_cal_potential 0.02300 13.14 2 4 5 16 evolve_WFs_in_subspace 0.02000 11.43 2 5 6 10 modified_gram_schmidt 0.00800 4.57 2 6 7 22 m_CD_softpart 0.00700 4.00 1 7 8 12 energy_eigen_values 0.00500 2.86 2 8 9 23 m_CD_hardpart 0.00100 0.57 1 9 10 25 m_CD_mix_pulay 0.00100 0.57 1 10 Total cputime of ( 2439 )-th iteration 0.17500 / 527.931 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2440 56 1 27 ---- TOTAL ENERGY FOR 2440 -TH ITER= -78.605188927836 edel = -0.278769D-07 : SOLVER = SUBMAT + RMM3 KI= 30.047238414366 HA= 298.500387959018 XC= -23.850901560977 LO= -623.818635923056 NL= 17.371282437244 EW= 223.145439745570 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 2440) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.31 8 1 2 11 betar_dot_Psi 0.03200 19.75 10 2 3 13 m_ES_WF_in_Rspace(1) 0.03000 18.52 36 3 4 8 m_XC_cal_potential 0.02300 14.20 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.02 2 5 6 22 m_CD_softpart 0.00700 4.32 1 6 7 12 energy_eigen_values 0.00600 3.70 2 7 8 10 modified_gram_schmidt 0.00200 1.23 2 8 9 25 m_CD_mix_pulay 0.00200 1.23 1 9 Total cputime of ( 2440 )-th iteration 0.16200 / 528.093 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2441 56 1 28 ---- TOTAL ENERGY FOR 2441 -TH ITER= -78.605188943713 edel = -0.158773D-07 : SOLVER = SUBMAT + RMM3 KI= 30.047247617102 HA= 298.499647858552 XC= -23.850904950787 LO= -623.817904775843 NL= 17.371285561693 EW= 223.145439745570 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2442 56 1 29 ---- TOTAL ENERGY FOR 2442 -TH ITER= -78.605188952025 edel = -0.831162D-08 : SOLVER = SUBMAT + RMM3 KI= 30.047239522979 HA= 298.499640321224 XC= -23.850901358931 LO= -623.817886987359 NL= 17.371279804493 EW= 223.145439745570 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2443 56 1 30 ---- TOTAL ENERGY FOR 2443 -TH ITER= -78.605188958306 edel = -0.628123D-08 : SOLVER = SUBMAT + RMM3 KI= 30.047241486571 HA= 298.499789030990 XC= -23.850901851850 LO= -623.818037085396 NL= 17.371279715810 EW= 223.145439745570 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2444 56 1 31 ---- TOTAL ENERGY FOR 2444 -TH ITER= -78.605188961366 edel = -0.306069D-08 : SOLVER = SUBMAT + RMM3 KI= 30.047234814949 HA= 298.499730893765 XC= -23.850898868513 LO= -623.817970162359 NL= 17.371274615223 EW= 223.145439745570 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2445 56 1 32 ---- TOTAL ENERGY FOR 2445 -TH ITER= -78.605188963706 edel = -0.233999D-08 : SOLVER = SUBMAT + RMM3 KI= 30.047233778175 HA= 298.499704169355 XC= -23.850898314997 LO= -623.817940952365 NL= 17.371272610556 EW= 223.145439745570 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2446 56 1 33 ---- TOTAL ENERGY FOR 2446 -TH ITER= -78.605188964922 edel = -0.121530D-08 : SOLVER = SUBMAT + RMM3 KI= 30.047232347551 HA= 298.499681248927 XC= -23.850897525045 LO= -623.817915985944 NL= 17.371271204020 EW= 223.145439745570 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1215D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 2446 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.309376 5.401994 12.029943 -0.000065 0.000000 0.001024 0.001026 !forc 2 11 9.813116 1.800665 34.403540 0.000065 0.000000 -0.001024 0.001026 !forc 3 2 8.426244 5.401994 10.615397 -0.000108 0.000000 0.000882 0.000889 !forc 4 12 5.696247 1.800665 35.818086 0.000108 0.000000 -0.000882 0.000889 !forc 5 3 3.817298 1.800665 9.296147 -0.000029 0.000000 0.000714 0.000715 !forc 6 13 10.305193 5.401994 37.137336 0.000029 0.000000 -0.000714 0.000715 !forc 7 5 0.068137 1.800665 6.848640 0.000083 0.000000 0.000642 0.000648 !forc 8 15 -0.187575 5.401994 39.620896 -0.000083 0.000000 -0.000642 0.000648 !forc 9 14 3.640289 5.401994 37.318676 -0.000012 0.000000 -0.000643 0.000643 !forc 10 4 10.482203 1.800665 9.114807 0.000012 0.000000 0.000643 0.000643 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 41179 newldg = 13703 Ewald sum = 0.222938229370D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 2446) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04200 20.29 8 1 2 11 betar_dot_Psi 0.03700 17.87 12 2 3 13 m_ES_WF_in_Rspace(1) 0.03500 16.91 42 3 4 8 m_XC_cal_potential 0.03400 16.43 3 4 5 26 m_Force_term_drv_of_flmt 0.01500 7.25 1 5 6 16 evolve_WFs_in_subspace 0.01200 5.80 2 6 7 12 energy_eigen_values 0.01100 5.31 4 7 8 22 m_CD_softpart 0.00700 3.38 1 8 9 10 modified_gram_schmidt 0.00500 2.42 4 9 10 25 m_CD_mix_pulay 0.00100 0.48 1 10 Total cputime of ( 2446 )-th iteration 0.20700 / 529.105 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2447 56 2 1 ---- TOTAL ENERGY FOR 2447 -TH ITER= -78.605214340453 edel = -0.253755D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.043826054198 HA= 298.296359998315 XC= -23.849496127480 LO= -623.404252736809 NL= 17.370119101010 EW= 222.938229370314 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 2447) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05900 22.61 6 1 2 17 decide_correction_vector 0.05500 21.07 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 16.48 54 3 4 15 m_ES_Vnonlocal_W 0.04200 16.09 8 4 5 20 prepare_Hloc_phi 0.03800 14.56 6 5 6 11 betar_dot_Psi 0.03100 11.88 10 6 7 8 m_XC_cal_potential 0.02400 9.20 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.36 2 8 9 22 m_CD_softpart 0.00700 2.68 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.30 6 10 Total cputime of ( 2447 )-th iteration 0.26100 / 529.366 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2448 56 2 2 ---- TOTAL ENERGY FOR 2448 -TH ITER= -78.605214432031 edel = -0.915787D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.043719952688 HA= 298.286421203919 XC= -23.849461149850 LO= -623.394379644138 NL= 17.370255835035 EW= 222.938229370314 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2449 56 2 3 ---- TOTAL ENERGY FOR 2449 -TH ITER= -78.605214508294 edel = -0.762628D-07 : SOLVER = SUBMAT + RMM3 KI= 30.043770354559 HA= 298.288143128487 XC= -23.849482899529 LO= -623.396176905687 NL= 17.370302443561 EW= 222.938229370314 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 2449) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04200 26.25 8 1 2 11 betar_dot_Psi 0.03200 20.00 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 17.50 36 3 4 8 m_XC_cal_potential 0.02400 15.00 2 4 5 16 evolve_WFs_in_subspace 0.01200 7.50 2 5 6 22 m_CD_softpart 0.00700 4.38 1 6 7 12 energy_eigen_values 0.00500 3.12 2 7 8 10 modified_gram_schmidt 0.00200 1.25 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 2449 )-th iteration 0.16000 / 529.787 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2450 56 2 4 ---- TOTAL ENERGY FOR 2450 -TH ITER= -78.605214571345 edel = -0.630503D-07 : SOLVER = SUBMAT + RMM3 KI= 30.043822470918 HA= 298.290719609707 XC= -23.849501007340 LO= -623.398812486938 NL= 17.370327471993 EW= 222.938229370314 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2451 56 2 5 ---- TOTAL ENERGY FOR 2451 -TH ITER= -78.605214614775 edel = -0.434308D-07 : SOLVER = SUBMAT + RMM3 KI= 30.043902149195 HA= 298.295668329556 XC= -23.849530370151 LO= -623.403868742744 NL= 17.370384649054 EW= 222.938229370314 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2452 56 2 6 ---- TOTAL ENERGY FOR 2452 -TH ITER= -78.605214616793 edel = -0.201791D-08 : SOLVER = SUBMAT + RMM3 KI= 30.043900147737 HA= 298.295601732852 XC= -23.849528573698 LO= -623.403801833131 NL= 17.370384539133 EW= 222.938229370314 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2453 56 2 7 ---- TOTAL ENERGY FOR 2453 -TH ITER= -78.605214617029 edel = -0.236255D-09 : SOLVER = SUBMAT + RMM3 KI= 30.043904587797 HA= 298.295663355754 XC= -23.849529636051 LO= -623.403872550341 NL= 17.370390255497 EW= 222.938229370314 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.2363D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.966350897334D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 2453 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.309150 5.401994 12.033528 -0.000083 0.000000 0.000963 0.000966 !forc 2 11 9.813342 1.800665 34.399955 0.000083 0.000000 -0.000963 0.000966 !forc 3 2 8.425866 5.401994 10.618485 -0.000062 0.000000 0.000822 0.000824 !forc 4 12 5.696626 1.800665 35.814998 0.000062 0.000000 -0.000822 0.000824 !forc 5 3 3.817198 1.800665 9.298646 0.000031 0.000000 0.000740 0.000741 !forc 6 13 10.305294 5.401994 37.134837 -0.000031 0.000000 -0.000740 0.000741 !forc 7 4 10.482243 1.800665 9.117058 -0.000027 0.000000 0.000655 0.000655 !forc 8 14 3.640248 5.401994 37.316425 0.000027 0.000000 -0.000655 0.000655 !forc 9 5 0.068427 1.800665 6.850888 0.000042 0.000000 0.000547 0.000549 !forc 10 15 -0.187865 5.401994 39.618648 -0.000042 0.000000 -0.000547 0.000549 STRESS TENSOR KI 0.0041749723 0.0000000000 0.0000091489 0.0000000000 0.0041876151 0.0000000000 0.0000091489 0.0000000000 0.0042428861 STRESS TENSOR G1 -0.0004142970 -0.0000000000 -0.0000044353 -0.0000000000 -0.0004126179 -0.0000000000 -0.0000044353 -0.0000000000 -0.0004241630 STRESS TENSOR G2 0.0002935901 0.0000000000 0.0000029429 0.0000000000 0.0002934879 0.0000000000 0.0000029429 0.0000000000 0.0002995405 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014121204 -0.0000000000 0.0000000000 -0.0000000000 -0.0014121204 -0.0000000000 0.0000000000 -0.0000000000 -0.0014121204 STRESS TENSOR XC -0.0015328273 -0.0000000000 -0.0000014924 -0.0000000000 -0.0015312504 -0.0000000000 -0.0000014924 -0.0000000000 -0.0015367429 STRESS TENSOR LO -0.1264185496 -0.0000000000 0.0013199373 -0.0000000000 -0.1283161691 -0.0000000000 0.0013199373 -0.0000000000 0.1220757759 STRESS TENSOR HA 0.0610885473 0.0000000000 -0.0004781795 0.0000000000 0.0618810737 0.0000000000 -0.0004781795 0.0000000000 -0.0603916784 STRESS TENSOR NL 0.0051108921 0.0000000000 -0.0000516951 0.0000000000 0.0051145437 0.0000000000 -0.0000516951 0.0000000000 0.0050811094 STRESS TENSOR EW 0.0575777613 0.0000000000 -0.0007978294 0.0000000000 0.0586641376 0.0000000000 -0.0007978294 0.0000000000 -0.0694729791 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000007962 0.0000000000 -0.0000001102 -0.0000000000 -0.0000000493 -0.0000000000 -0.0000001102 -0.0000000000 -0.0000016291 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000007962 0.0000000000 -0.0000001102 -0.0000000000 -0.0000000493 -0.0000000000 -0.0000001102 -0.0000000000 -0.0000016291 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.30914975 5.40199418 12.03352769 0.3047415 0.7500000 0.2591916 !ion 2 8.42586569 5.40199418 10.61848484 0.5935441 0.7500000 0.2289647 !ion 3 3.81719768 1.80066473 9.29864644 0.2697052 0.2500000 0.2003112 !ion 4 10.48224342 1.80066473 9.11705833 0.7376630 0.2500000 0.1967666 !ion 5 0.06842666 1.80066473 6.85088842 0.0060410 0.2500000 0.1474322 !ion 6 6.99363187 1.80066473 6.17229549 0.4921764 0.2500000 0.1332064 !ion 7 0.00543021 5.40199418 4.20319237 0.0011398 0.7500000 0.0904514 !ion 8 7.13634933 5.40199418 3.59813129 0.5017328 0.7500000 0.0778192 !ion 9 3.37342202 5.40199418 1.28738268 0.2370994 0.7500000 0.0278878 !ion 10 10.88173257 5.40199418 1.27026854 0.7642973 0.7500000 0.0279285 !ion 11 9.81334194 1.80066473 34.39995537 0.6952585 0.2500000 0.7408084 !ion 12 5.69662600 1.80066473 35.81499822 0.4064559 0.2500000 0.7710353 !ion 13 10.30529401 5.40199418 37.13483662 0.7302948 0.7500000 0.7996888 !ion 14 3.64024827 5.40199418 37.31642473 0.2623370 0.7500000 0.8032334 !ion 15 -0.18786499 5.40199418 39.61864771 -0.0060410 0.7500000 0.8525678 !ion 16 7.12885982 5.40199418 40.26118757 0.5078236 0.7500000 0.8667936 !ion 17 -0.12486854 1.80066473 42.26634376 -0.0011398 0.2500000 0.9095486 !ion 18 6.98614235 1.80066473 42.83535177 0.4982672 0.2500000 0.9221808 !ion 19 10.74906967 1.80066473 45.14610039 0.7629006 0.2500000 0.9721122 !ion 20 3.24075912 1.80066473 45.16321452 0.2357027 0.2500000 0.9720715 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05082368 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.003024 0.013942 0.020956 0.068101 0.079447 0.095919 ik = 2 0.026880 0.039847 0.046446 0.095755 0.097064 0.127090 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.04200 8 2 3 11 betar_dot_Psi 0.03000 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02700 36 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01400 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00500 2 8 9 10 modified_gram_schmidt 0.00200 2 9 10 23 m_CD_hardpart 0.00100 1 10 11 28 m_Force_term_Elocal_and_Epc 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.304742 0.750000 0.259192 4.3091 5.4020 12.0335 1 1 1 !** 2 0.593544 0.750000 0.228965 8.4259 5.4020 10.6185 1 1 1 !** 3 0.269705 0.250000 0.200311 3.8172 1.8007 9.2986 1 1 1 !** 4 0.737663 0.250000 0.196767 10.4822 1.8007 9.1171 1 1 1 !** 5 0.006041 0.250000 0.147432 0.0684 1.8007 6.8509 1 1 1 !** 6 0.492176 0.250000 0.133206 6.9936 1.8007 6.1723 1 1 1 !** 7 0.001140 0.750000 0.090451 0.0054 5.4020 4.2032 1 1 1 !** 8 0.501733 0.750000 0.077819 7.1363 5.4020 3.5981 1 1 1 !** 9 0.237099 0.750000 0.027888 3.3734 5.4020 1.2874 1 1 1 !** 10 0.764297 0.750000 0.027928 10.8817 5.4020 1.2703 1 1 1 !** 11 0.695258 0.250000 0.740808 9.8133 1.8007 34.4000 1 1 1 !** 12 0.406456 0.250000 0.771035 5.6966 1.8007 35.8150 1 1 1 !** 13 0.730295 0.750000 0.799689 10.3053 5.4020 37.1348 1 1 1 !** 14 0.262337 0.750000 0.803233 3.6402 5.4020 37.3164 1 1 1 !** 15 -0.006041 0.750000 0.852568 -0.1879 5.4020 39.6186 1 1 1 !** 16 0.507824 0.750000 0.866794 7.1289 5.4020 40.2612 1 1 1 !** 17 -0.001140 0.250000 0.909549 -0.1249 1.8007 42.2663 1 1 1 !** 18 0.498267 0.250000 0.922181 6.9861 1.8007 42.8354 1 1 1 !** 19 0.762901 0.250000 0.972112 10.7491 1.8007 45.1461 1 1 1 !** 20 0.235703 0.250000 0.972072 3.2408 1.8007 45.1632 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2419300246 -0.0000000000 -0.0360530682 b_vector -0.0000000000 7.2026589068 -0.0000000000 c_vector -0.1194383347 0.0000000000 46.4695361290 -- stress tensor obtained from iteration_unit_cell 56 -- 0.0000007962 0.0000000000 -0.0000001102 -0.0000000000 -0.0000000493 -0.0000000000 -0.0000001102 -0.0000000000 -0.0000016291 -- current cps and pos -- 4.3091497547 5.4019941801 12.0335276869 0.3047415037 0.7500000000 0.2591916244 8.4258656896 5.4019941801 10.6184848407 0.5935440519 0.7500000000 0.2289647113 3.8171976782 1.8006647267 9.2986464428 0.2697051953 0.2500000000 0.2003112344 10.4822434175 1.8006647267 9.1170583322 0.7376630047 0.2500000000 0.1967666155 0.0684266567 1.8006647267 6.8508884218 0.0060410151 0.2500000000 0.1474322059 6.9936318736 1.8006647267 6.1722954896 0.4921763984 0.2500000000 0.1332064073 0.0054302061 5.4019941801 4.2031923676 0.0011398432 0.7500000000 0.0904513755 7.1363493350 5.4019941801 3.5981312944 0.5017328349 0.7500000000 0.0778191608 3.3734220184 5.4019941801 1.2873826754 0.2370993874 0.7500000000 0.0278877506 10.8817325745 5.4019941801 1.2702685411 0.7642972748 0.7500000000 0.0279284863 9.8133419352 1.8006647267 34.3999553740 0.6952584963 0.2500000000 0.7408083756 5.6966260003 1.8006647267 35.8149982201 0.4064559481 0.2500000000 0.7710352887 10.3052940116 5.4019941801 37.1348366180 0.7302948047 0.7500000000 0.7996887656 3.6402482723 5.4019941801 37.3164247287 0.2623369953 0.7500000000 0.8032333845 -0.1878649914 5.4019941801 39.6186477072 -0.0060410151 0.7500000000 0.8525677941 7.1288598163 5.4019941801 40.2611875712 0.5078236016 0.7500000000 0.8667935927 -0.1248685408 1.8006647267 42.2663437614 -0.0011398432 0.2500000000 0.9095486245 6.9861423549 1.8006647267 42.8353517664 0.4982671651 0.2500000000 0.9221808392 10.7490696715 1.8006647267 45.1461003855 0.7629006126 0.2500000000 0.9721122494 3.2407591154 1.8006647267 45.1632145198 0.2357027252 0.2500000000 0.9720715137 -- max. stress : 0.0000016291 -- -- force acting on the unit cell -- a_vector 0.0000113428 0.0000000000 -0.0000015101 b_vector 0.0000000000 -0.0000003552 0.0000000000 c_vector -0.0000052140 -0.0000000000 -0.0000756887 !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0008437205 -0.0000000000 0.0009727000 b_vector -0.0000000000 -0.0012335839 0.0000000000 c_vector 0.0031592487 0.0000000000 -0.0040588938 max: 0.0040588938 -- new lattice -- a_vector 14.2427737451 -0.0000000000 -0.0350803681 b_vector -0.0000000000 7.2014253229 -0.0000000000 c_vector -0.1162790860 0.0000000000 46.4654772352 -- new cps and pos -- 4.3102257221 5.4010689922 12.0327720776 0.3047415037 0.7500000000 0.2591916244 8.4270898313 5.4010689922 10.6181328376 0.5935440519 0.7500000000 0.2289647113 3.8180580670 1.8003563307 9.2980957431 0.2697051953 0.2500000000 0.2003112344 10.4834874336 1.8003563307 9.1169772022 0.7376630047 0.2500000000 0.1967666155 0.0688975287 1.8003563307 6.8502958862 0.0060410151 0.2500000000 0.1474322059 6.9944679651 1.8003563307 6.1722335590 0.4921763984 0.2500000000 0.1332064073 0.0057169262 5.4010689922 4.2028263438 0.0011398432 0.7500000000 0.0904513755 7.1370185073 5.4010689922 3.5983034702 0.5017328349 0.7500000000 0.0778191608 3.3737101683 5.4010689922 1.2875001085 0.2370993874 0.7500000000 0.0278877506 10.8824656608 5.4010689922 1.2708986143 0.7642972748 0.7500000000 0.0279284863 9.8162689369 1.8003563307 34.3976247894 0.6952584963 0.2500000000 0.7408083756 5.6994048277 1.8003563307 35.8122640295 0.4064559481 0.2500000000 0.7710352887 10.3084365920 5.4010689922 37.1323011240 0.7302948047 0.7500000000 0.7996887656 3.6430072255 5.4010689922 37.3134196649 0.2623369953 0.7500000000 0.8032333845 -0.1851766147 5.4010689922 39.6151813490 -0.0060410151 0.7500000000 0.8525677941 7.1320266940 5.4010689922 40.2581633081 0.5078236016 0.7500000000 0.8667935927 -0.1219960122 1.8003563307 42.2626508914 -0.0011398432 0.2500000000 0.9095486245 6.9894761517 1.8003563307 42.8320933968 0.4982671651 0.2500000000 0.9221808392 10.7527844907 1.8003563307 45.1428967585 0.7629006126 0.2500000000 0.9721122494 3.2440289983 1.8003563307 45.1594982528 0.2357027252 0.2500000000 0.9720715137 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4412 0.0000 0.0003 14.2428 -0.0000 -0.1163 0.0000 0.8725 0.0000 -0.0000 7.2014 0.0000 0.0011 -0.0000 0.1352 -0.0351 -0.0000 46.4655 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.24282 a2= 7.20143 a3= 46.46562 a.u. a = 90.00000 b = 90.28450 g = 90.00000 deg. axis angle 18.85525 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4412 0.0000 0.0003 14.2428 -0.0000 -0.1163 0.0000 0.8725 0.0000 -0.0000 7.2014 0.0000 0.0011 -0.0000 0.1352 -0.0351 -0.0000 46.4655 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.310225722 5.401068992 12.032772078 0.000000000 2 8.427089831 5.401068992 10.618132838 0.000000000 3 3.818058067 1.800356331 9.298095743 0.000000000 4 10.483487434 1.800356331 9.116977202 0.000000000 5 0.068897529 1.800356331 6.850295886 0.000000000 6 6.994467965 1.800356331 6.172233559 0.000000000 7 0.005716926 5.401068992 4.202826344 0.000000000 8 7.137018507 5.401068992 3.598303470 0.000000000 9 3.373710168 5.401068992 1.287500109 0.000000000 10 10.882465661 5.401068992 1.270898614 0.000000000 11 9.816268937 1.800356331 34.397624789 0.000000000 12 5.699404828 1.800356331 35.812264029 0.000000000 13 10.308436592 5.401068992 37.132301124 0.000000000 14 3.643007225 5.401068992 37.313419665 0.000000000 15 -0.185176615 5.401068992 39.615181349 0.000000000 16 7.132026694 5.401068992 40.258163308 0.000000000 17 -0.121996012 1.800356331 42.262650891 0.000000000 18 6.989476152 1.800356331 42.832093397 0.000000000 19 10.752784491 1.800356331 45.142896759 0.000000000 20 3.244028998 1.800356331 45.159498253 0.000000000 === Symmetrized internal coordinates === 1 0.304741504 0.750000000 0.259191624 2 0.593544052 0.750000000 0.228964711 3 0.269705195 0.250000000 0.200311234 4 0.737663005 0.250000000 0.196766615 5 0.006041015 0.250000000 0.147432206 6 0.492176398 0.250000000 0.133206407 7 0.001139843 0.750000000 0.090451376 8 0.501732835 0.750000000 0.077819161 9 0.237099387 0.750000000 0.027887751 10 0.764297275 0.750000000 0.027928486 11 0.695258496 0.250000000 0.740808376 12 0.406455948 0.250000000 0.771035289 13 0.730294805 0.750000000 0.799688766 14 0.262336995 0.750000000 0.803233385 15 -0.006041015 0.750000000 0.852567794 16 0.507823602 0.750000000 0.866793593 17 -0.001139843 0.250000000 0.909548624 18 0.498267165 0.250000000 0.922180839 19 0.762900613 0.250000000 0.972112249 20 0.235702725 0.250000000 0.972071514 === Lattice parameters === a ,b ,c = 14.24281695 7.20142532 46.46562273 Bohr alpha,beta,gamma = 90.00000000 90.28450233 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 3.6007 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 3.6007 -0.0000 -1.0000 -0.0000 0.5000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 60 KNXP,KNYP,KNZP = 19 10 60 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 60 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5175 41181 41181 !pwBS kgp_reduced = 41181 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 41181 !kgp = 41181 !kgp_reduced = 41181 !|| ista_kngp, iend_kngp = 1, 2060, mp_kngp = 2060, kngp = 41181 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 631 n_rGpv = 19 10 60 mmdim = 38 20 120 !pwBS: g_list size = 38 20 120 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 91127104 53204992 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 53204544 78742784 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1101 -0.3272 0.0673 -0.2500 -0.3750 0.5000 0.5000 2 -0.1101 -0.1091 0.0673 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5180 5180 6405 !# JJT(=sum(iba)) = 10312 MEAN GRV = 3.99974893 !# pwbs kg_gamma = 0 ! iba( 1) = 5132, nbase( 5132, 1) = 6405 ! iba( 2) = 5180, nbase( 5180, 2) = 5821 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2060, mp_kgpm = 2060, kgpm = 41181 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5132 <> !|| ik = 2 iba( 2) = 5180 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002003406212 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2003406212D-02 alf = 2.166667 aamin = 13.000000 ! kg = 41181 newldg = 13695 Ewald sum = 0.222941467439D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 16 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.87800 1 1 2 8 m_XC_cal_potential 0.08700 4 2 3 15 m_ES_Vnonlocal_W 0.04200 8 3 4 11 betar_dot_Psi 0.03500 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03200 42 5 6 2 m_PP_vanderbilt_type 0.01700 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 16 evolve_WFs_in_subspace 0.01400 2 8 9 4 m_PP_local_part 0.01100 1 9 10 12 energy_eigen_values 0.01000 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00500 4 12 13 7 m_CD_initial_CD_by_Gauss_func_kt 0.00100 1 13 14 23 m_CD_hardpart 0.00100 1 14 15 1 m_IS_symm_check_of_pos 0.00100 1 15 16 28 m_Force_term_Elocal_and_Epc 0.00100 1 16 <> ---- iteration(total, unitcell, ionic, elelctronic) = 2454 57 1 1 ---- TOTAL ENERGY FOR 2454 -TH ITER= -47.795720161047 edel = 0.308095D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.925260231383 HA= 226.860452281022 XC= -21.924359212157 LO= -545.208204310806 NL= 17.609712150565 EW= 222.941467439436 PC= 0.000000000000 EN= -0.000048740489 PHYSICALLY CORRECT ENERGY = -47.795695790803 ### Warning(4202): Number of <> = 800, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 2454) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06200 23.94 6 1 2 17 decide_correction_vector 0.05500 21.24 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.22 54 3 4 20 prepare_Hloc_phi 0.03900 15.06 6 4 5 15 m_ES_Vnonlocal_W 0.03800 14.67 8 5 6 8 m_XC_cal_potential 0.02300 8.88 2 6 7 11 betar_dot_Psi 0.02200 8.49 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.79 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.25 6 9 10 22 m_CD_softpart 0.00800 3.09 1 10 Total cputime of ( 2454 )-th iteration 0.25900 / 531.753 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2455 57 1 2 ---- TOTAL ENERGY FOR 2455 -TH ITER= -75.688429755892 edel = -0.278927D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.769977785895 HA= 323.329948026944 XC= -24.270753625455 LO= -651.247630814095 NL= 20.788642304618 EW= 222.941467439436 PC= 0.000000000000 EN= -0.000080873236 PHYSICALLY CORRECT ENERGY = -75.688389319274 ### Warning(4202): Number of <> = 73, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2456 57 1 3 ---- TOTAL ENERGY FOR 2456 -TH ITER= -77.597346427958 edel = -0.190892D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.676989108113 HA= 318.494319333376 XC= -24.375696019303 LO= -645.968878675799 NL= 19.634452386219 EW= 222.941467439436 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2457 57 1 4 ---- TOTAL ENERGY FOR 2457 -TH ITER= -78.177587432437 edel = -0.580241D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.213162500286 HA= 312.717505651481 XC= -24.271889261310 LO= -639.682649420625 NL= 18.904815658294 EW= 222.941467439436 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2458 57 1 5 ---- TOTAL ENERGY FOR 2458 -TH ITER= -78.457440987689 edel = -0.279854D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.359322280830 HA= 307.957849199263 XC= -23.969725487232 LO= -633.427086053597 NL= 17.680731633612 EW= 222.941467439436 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2459 57 1 6 ---- TOTAL ENERGY FOR 2459 -TH ITER= -78.491287567478 edel = -0.338466D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.320628290964 HA= 307.053938444231 XC= -23.954756355470 LO= -632.448339445631 NL= 17.595774058993 EW= 222.941467439436 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 2459) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06600 23.83 6 1 2 17 decide_correction_vector 0.06000 21.66 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04100 14.80 54 3 4 20 prepare_Hloc_phi 0.03800 13.72 6 4 5 15 m_ES_Vnonlocal_W 0.03600 13.00 8 5 6 8 m_XC_cal_potential 0.02400 8.66 2 6 7 11 betar_dot_Psi 0.02300 8.30 10 7 8 16 evolve_WFs_in_subspace 0.02200 7.94 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01700 6.14 6 9 10 22 m_CD_softpart 0.00800 2.89 1 10 Total cputime of ( 2459 )-th iteration 0.27700 / 533.074 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2460 57 1 7 ---- TOTAL ENERGY FOR 2460 -TH ITER= -78.506460037455 edel = -0.151725D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.310311760246 HA= 306.537936856340 XC= -23.951930983389 LO= -631.831187143812 NL= 17.486942033725 EW= 222.941467439436 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 2460) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06300 24.05 6 1 2 17 decide_correction_vector 0.05500 20.99 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 16.79 54 3 4 20 prepare_Hloc_phi 0.04000 15.27 6 4 5 15 m_ES_Vnonlocal_W 0.03800 14.50 8 5 6 8 m_XC_cal_potential 0.02400 9.16 2 6 7 11 betar_dot_Psi 0.02300 8.78 10 7 8 16 evolve_WFs_in_subspace 0.01400 5.34 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.58 6 9 10 22 m_CD_softpart 0.00800 3.05 1 10 Total cputime of ( 2460 )-th iteration 0.26200 / 533.336 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2461 57 1 8 ---- TOTAL ENERGY FOR 2461 -TH ITER= -78.513279906129 edel = -0.681987D-02 : SOLVER = SUBMAT + RMM3 KI= 30.294985385626 HA= 306.265641202373 XC= -23.945982057911 LO= -631.534944985802 NL= 17.465553110150 EW= 222.941467439436 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 658, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 2461) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 20.50 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02700 16.77 36 2 3 11 betar_dot_Psi 0.02700 16.77 10 3 4 8 m_XC_cal_potential 0.02300 14.29 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.70 2 5 6 10 modified_gram_schmidt 0.01300 8.07 2 6 7 22 m_CD_softpart 0.00700 4.35 1 7 8 12 energy_eigen_values 0.00400 2.48 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 2461 )-th iteration 0.16100 / 533.497 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2462 57 1 9 ---- TOTAL ENERGY FOR 2462 -TH ITER= -78.576035629710 edel = -0.627557D-01 : SOLVER = SUBMAT + RMM3 KI= 30.193257768770 HA= 302.594701907168 XC= -23.907456262858 LO= -627.832607582655 NL= 17.434601100430 EW= 222.941467439436 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2056, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2463 57 1 10 ---- TOTAL ENERGY FOR 2463 -TH ITER= -78.591930648715 edel = -0.158950D-01 : SOLVER = SUBMAT + RMM3 KI= 30.119065248093 HA= 300.443279515692 XC= -23.880285955135 LO= -625.612562521153 NL= 17.397105624351 EW= 222.941467439436 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 371, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2464 57 1 11 ---- TOTAL ENERGY FOR 2464 -TH ITER= -78.592354597862 edel = -0.423949D-03 : SOLVER = SUBMAT + RMM3 KI= 30.139491738219 HA= 301.207638930133 XC= -23.887913627240 LO= -626.410230448583 NL= 17.417191370173 EW= 222.941467439436 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2186, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2465 57 1 12 ---- TOTAL ENERGY FOR 2465 -TH ITER= -78.590489441077 edel = 0.186516D-02 : SOLVER = SUBMAT + RMM3 KI= 30.142980253644 HA= 301.045320746371 XC= -23.888752183645 LO= -626.247360946381 NL= 17.415855249499 EW= 222.941467439436 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3144, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2466 57 1 13 ---- TOTAL ENERGY FOR 2466 -TH ITER= -78.600723927469 edel = -0.102345D-01 : SOLVER = SUBMAT + RMM3 KI= 30.113499095007 HA= 299.713893059516 XC= -23.876908298824 LO= -624.900110300246 NL= 17.407435077642 EW= 222.941467439436 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4127, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2467 57 1 14 ---- TOTAL ENERGY FOR 2467 -TH ITER= -78.603600433437 edel = -0.287651D-02 : SOLVER = SUBMAT + RMM3 KI= 30.070292837789 HA= 298.035931106833 XC= -23.858542084700 LO= -623.178480566396 NL= 17.385730833601 EW= 222.941467439436 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4332, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2468 57 1 15 ---- TOTAL ENERGY FOR 2468 -TH ITER= -78.604238292652 edel = -0.637859D-03 : SOLVER = SUBMAT + RMM3 KI= 30.045313174134 HA= 297.778355633526 XC= -23.850044568111 LO= -622.883810063186 NL= 17.364480091549 EW= 222.941467439436 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2546, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2469 57 1 16 ---- TOTAL ENERGY FOR 2469 -TH ITER= -78.605005336942 edel = -0.767044D-03 : SOLVER = SUBMAT + RMM3 KI= 30.053514993441 HA= 298.471077707577 XC= -23.853263007633 LO= -623.588279325687 NL= 17.370476855925 EW= 222.941467439436 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1577, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2470 57 1 17 ---- TOTAL ENERGY FOR 2470 -TH ITER= -78.605097165419 edel = -0.918285D-04 : SOLVER = SUBMAT + RMM3 KI= 30.050925987180 HA= 298.468767913218 XC= -23.852494061921 LO= -623.584736613893 NL= 17.370972170560 EW= 222.941467439436 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2471 57 1 18 ---- TOTAL ENERGY FOR 2471 -TH ITER= -78.605052510882 edel = 0.446545D-04 : SOLVER = SUBMAT + RMM3 KI= 30.051909655943 HA= 298.564955589627 XC= -23.853037640468 LO= -623.684084902094 NL= 17.373737346674 EW= 222.941467439436 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2472 57 1 19 ---- TOTAL ENERGY FOR 2472 -TH ITER= -78.605117416504 edel = -0.649056D-04 : SOLVER = SUBMAT + RMM3 KI= 30.049347562847 HA= 298.479256085849 XC= -23.851917514601 LO= -623.595840267566 NL= 17.372569277531 EW= 222.941467439436 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2473 57 1 20 ---- TOTAL ENERGY FOR 2473 -TH ITER= -78.605171612002 edel = -0.541955D-04 : SOLVER = SUBMAT + RMM3 KI= 30.047164142581 HA= 298.336717247717 XC= -23.850893796782 LO= -623.451423878640 NL= 17.371797233687 EW= 222.941467439436 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2474 57 1 21 ---- TOTAL ENERGY FOR 2474 -TH ITER= -78.605175519546 edel = -0.390754D-05 : SOLVER = SUBMAT + RMM3 KI= 30.045866471505 HA= 298.283463173368 XC= -23.850380726419 LO= -623.396538986242 NL= 17.370947108806 EW= 222.941467439436 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2475 57 1 22 ---- TOTAL ENERGY FOR 2475 -TH ITER= -78.605177679507 edel = -0.215996D-05 : SOLVER = SUBMAT + RMM3 KI= 30.046303483683 HA= 298.288953875385 XC= -23.850562161876 LO= -623.402543879884 NL= 17.371203563749 EW= 222.941467439436 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2476 57 1 23 ---- TOTAL ENERGY FOR 2476 -TH ITER= -78.605177989245 edel = -0.309738D-06 : SOLVER = SUBMAT + RMM3 KI= 30.046098434134 HA= 298.281566151312 XC= -23.850476344867 LO= -623.394919104335 NL= 17.371085435075 EW= 222.941467439436 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2477 57 1 24 ---- TOTAL ENERGY FOR 2477 -TH ITER= -78.605178639845 edel = -0.650600D-06 : SOLVER = SUBMAT + RMM3 KI= 30.046274034610 HA= 298.287971566816 XC= -23.850545617756 LO= -623.401550637453 NL= 17.371204574502 EW= 222.941467439436 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2478 57 1 25 ---- TOTAL ENERGY FOR 2478 -TH ITER= -78.605179090347 edel = -0.450502D-06 : SOLVER = SUBMAT + RMM3 KI= 30.046207660280 HA= 298.293481253702 XC= -23.850516024970 LO= -623.406954988095 NL= 17.371135569301 EW= 222.941467439436 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2479 57 1 26 ---- TOTAL ENERGY FOR 2479 -TH ITER= -78.605179229734 edel = -0.139387D-06 : SOLVER = SUBMAT + RMM3 KI= 30.046312983705 HA= 298.297311596214 XC= -23.850557411995 LO= -623.410922748764 NL= 17.371208911671 EW= 222.941467439436 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2480 57 1 27 ---- TOTAL ENERGY FOR 2480 -TH ITER= -78.605179262762 edel = -0.330280D-07 : SOLVER = SUBMAT + RMM3 KI= 30.046462315331 HA= 298.306524580497 XC= -23.850612043565 LO= -623.420261741951 NL= 17.371240187490 EW= 222.941467439436 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2481 57 1 28 ---- TOTAL ENERGY FOR 2481 -TH ITER= -78.605179326566 edel = -0.638044D-07 : SOLVER = SUBMAT + RMM3 KI= 30.046395008368 HA= 298.304126681927 XC= -23.850583597389 LO= -623.417788515249 NL= 17.371203656340 EW= 222.941467439436 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2482 57 1 29 ---- TOTAL ENERGY FOR 2482 -TH ITER= -78.605179376751 edel = -0.501851D-07 : SOLVER = SUBMAT + RMM3 KI= 30.046345436441 HA= 298.300559956580 XC= -23.850564046093 LO= -623.414176163394 NL= 17.371188000280 EW= 222.941467439436 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2483 57 1 30 ---- TOTAL ENERGY FOR 2483 -TH ITER= -78.605179386858 edel = -0.101067D-07 : SOLVER = SUBMAT + RMM3 KI= 30.046365096283 HA= 298.301263832188 XC= -23.850571564235 LO= -623.414902381254 NL= 17.371198190724 EW= 222.941467439436 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2484 57 1 31 ---- TOTAL ENERGY FOR 2484 -TH ITER= -78.605179390118 edel = -0.326020D-08 : SOLVER = SUBMAT + RMM3 KI= 30.046368579404 HA= 298.301235815729 XC= -23.850572659096 LO= -623.414881036311 NL= 17.371202470719 EW= 222.941467439436 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2485 57 1 32 ---- TOTAL ENERGY FOR 2485 -TH ITER= -78.605179393159 edel = -0.304107D-08 : SOLVER = SUBMAT + RMM3 KI= 30.046355001708 HA= 298.300308261981 XC= -23.850567148964 LO= -623.413941869816 NL= 17.371198922496 EW= 222.941467439436 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2486 57 1 33 ---- TOTAL ENERGY FOR 2486 -TH ITER= -78.605179397235 edel = -0.407556D-08 : SOLVER = SUBMAT + RMM3 KI= 30.046355510829 HA= 298.300557813989 XC= -23.850567402480 LO= -623.414189607180 NL= 17.371196848172 EW= 222.941467439436 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2487 57 1 34 ---- TOTAL ENERGY FOR 2487 -TH ITER= -78.605179405625 edel = -0.839003D-08 : SOLVER = SUBMAT + RMM3 KI= 30.046348807211 HA= 298.300554392042 XC= -23.850565232322 LO= -623.414179561834 NL= 17.371194749842 EW= 222.941467439436 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2488 57 1 35 ---- TOTAL ENERGY FOR 2488 -TH ITER= -78.605179406124 edel = -0.499028D-09 : SOLVER = SUBMAT + RMM3 KI= 30.046349351245 HA= 298.300460795367 XC= -23.850565365175 LO= -623.414088133469 NL= 17.371196506473 EW= 222.941467439436 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.4990D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.100564784054D-02 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 2488 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.310226 5.401069 12.032772 -0.000086 0.000000 0.001002 0.001006 !forc 2 11 9.816269 1.800356 34.397625 0.000086 0.000000 -0.001002 0.001006 !forc 3 2 8.427090 5.401069 10.618133 -0.000102 0.000000 0.000846 0.000852 !forc 4 12 5.699405 1.800356 35.812264 0.000102 0.000000 -0.000846 0.000852 !forc 5 3 3.818058 1.800356 9.298096 -0.000008 0.000000 0.000727 0.000727 !forc 6 13 10.308437 5.401069 37.132301 0.000008 0.000000 -0.000727 0.000727 !forc 7 4 10.483487 1.800356 9.116977 -0.000011 0.000000 0.000637 0.000637 !forc 8 14 3.643007 5.401069 37.313420 0.000011 0.000000 -0.000637 0.000637 !forc 9 5 0.068898 1.800356 6.850296 0.000068 0.000000 0.000598 0.000601 !forc 10 15 -0.185177 5.401069 39.615181 -0.000068 0.000000 -0.000598 0.000601 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 41181 newldg = 13695 Ewald sum = 0.222738670203D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 2488) >> no id subroutine name time(sec) r(%) count no(2) 1 8 m_XC_cal_potential 0.04800 21.52 3 1 2 15 m_ES_Vnonlocal_W 0.03300 14.80 8 2 3 13 m_ES_WF_in_Rspace(1) 0.03200 14.35 42 3 4 11 betar_dot_Psi 0.03100 13.90 12 4 5 10 modified_gram_schmidt 0.01700 7.62 4 5 6 26 m_Force_term_drv_of_flmt 0.01700 7.62 1 6 7 16 evolve_WFs_in_subspace 0.01500 6.73 2 7 8 12 energy_eigen_values 0.01000 4.48 4 8 9 22 m_CD_softpart 0.00700 3.14 1 9 10 25 m_CD_mix_pulay 0.00200 0.90 1 10 Total cputime of ( 2488 )-th iteration 0.22300 / 537.952 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2489 57 2 1 ---- TOTAL ENERGY FOR 2489 -TH ITER= -78.605203626221 edel = -0.242201D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.043021237809 HA= 298.101064848914 XC= -23.849197494303 LO= -623.008843523199 NL= 17.370081101715 EW= 222.738670202843 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 2489) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06200 22.55 6 1 2 17 decide_correction_vector 0.06000 21.82 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04700 17.09 54 3 4 20 prepare_Hloc_phi 0.04700 17.09 6 4 5 15 m_ES_Vnonlocal_W 0.03800 13.82 8 5 6 11 betar_dot_Psi 0.02400 8.73 10 6 7 8 m_XC_cal_potential 0.02400 8.73 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.45 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.00 6 9 10 22 m_CD_softpart 0.00800 2.91 1 10 Total cputime of ( 2489 )-th iteration 0.27500 / 538.227 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2490 57 2 2 ---- TOTAL ENERGY FOR 2490 -TH ITER= -78.605203716640 edel = -0.904197D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.042919868999 HA= 298.091690553251 XC= -23.849164082474 LO= -622.999529984844 NL= 17.370209725585 EW= 222.738670202843 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 2490) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06300 24.14 6 1 2 17 decide_correction_vector 0.05700 21.84 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04000 15.33 54 3 4 20 prepare_Hloc_phi 0.03800 14.56 6 4 5 15 m_ES_Vnonlocal_W 0.03500 13.41 8 5 6 11 betar_dot_Psi 0.02400 9.20 10 6 7 8 m_XC_cal_potential 0.02400 9.20 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.75 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.60 6 9 10 22 m_CD_softpart 0.00800 3.07 1 10 Total cputime of ( 2490 )-th iteration 0.26100 / 538.488 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2491 57 2 3 ---- TOTAL ENERGY FOR 2491 -TH ITER= -78.605203787339 edel = -0.706988D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042977072603 HA= 298.093618412774 XC= -23.849187763723 LO= -623.001535489130 NL= 17.370253777294 EW= 222.738670202843 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 8 Subroutines ( 2491) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 20.50 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02900 18.01 36 2 3 11 betar_dot_Psi 0.02500 15.53 10 3 4 8 m_XC_cal_potential 0.02200 13.66 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.32 2 5 6 10 modified_gram_schmidt 0.01400 8.70 2 6 7 22 m_CD_softpart 0.00700 4.35 1 7 8 12 energy_eigen_values 0.00500 3.11 2 8 Total cputime of ( 2491 )-th iteration 0.16100 / 538.649 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2492 57 2 4 ---- TOTAL ENERGY FOR 2492 -TH ITER= -78.605203851212 edel = -0.638726D-07 : SOLVER = SUBMAT + RMM3 KI= 30.043023386039 HA= 298.096010676926 XC= -23.849203705623 LO= -623.003979914890 NL= 17.370275503493 EW= 222.738670202843 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 2492) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03400 20.48 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02800 16.87 36 2 3 8 m_XC_cal_potential 0.02800 16.87 2 3 4 11 betar_dot_Psi 0.02500 15.06 10 4 5 10 modified_gram_schmidt 0.01400 8.43 2 5 6 16 evolve_WFs_in_subspace 0.01400 8.43 2 6 7 22 m_CD_softpart 0.00700 4.22 1 7 8 12 energy_eigen_values 0.00500 3.01 2 8 9 23 m_CD_hardpart 0.00100 0.60 1 9 Total cputime of ( 2492 )-th iteration 0.16600 / 538.815 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2493 57 2 5 ---- TOTAL ENERGY FOR 2493 -TH ITER= -78.605203883086 edel = -0.318742D-07 : SOLVER = SUBMAT + RMM3 KI= 30.043101128416 HA= 298.100705955137 XC= -23.849232376726 LO= -623.008781462784 NL= 17.370332670027 EW= 222.738670202843 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2494 57 2 6 ---- TOTAL ENERGY FOR 2494 -TH ITER= -78.605203891899 edel = -0.881326D-08 : SOLVER = SUBMAT + RMM3 KI= 30.043097761833 HA= 298.100585328327 XC= -23.849230062334 LO= -623.008658836515 NL= 17.370331713947 EW= 222.738670202843 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 2494) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03400 20.99 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02700 16.67 36 2 3 11 betar_dot_Psi 0.02500 15.43 10 3 4 8 m_XC_cal_potential 0.02300 14.20 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.26 2 5 6 10 modified_gram_schmidt 0.01400 8.64 2 6 7 22 m_CD_softpart 0.00700 4.32 1 7 8 12 energy_eigen_values 0.00500 3.09 2 8 9 24 m_CD_convergence_check 0.00100 0.62 1 9 10 25 m_CD_mix_pulay 0.00100 0.62 1 10 Total cputime of ( 2494 )-th iteration 0.16200 / 539.146 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2495 57 2 7 ---- TOTAL ENERGY FOR 2495 -TH ITER= -78.605203892176 edel = -0.276771D-09 : SOLVER = SUBMAT + RMM3 KI= 30.043099629257 HA= 298.100595515328 XC= -23.849230321576 LO= -623.008676232485 NL= 17.370337314457 EW= 222.738670202843 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.2768D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.950552650852D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 2495 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.309925 5.401069 12.036279 -0.000093 0.000000 0.000946 0.000951 !forc 2 11 9.816570 1.800356 34.394118 0.000093 0.000000 -0.000946 0.000951 !forc 3 2 8.426732 5.401069 10.621095 -0.000070 0.000000 0.000800 0.000803 !forc 4 12 5.699763 1.800356 35.809302 0.000070 0.000000 -0.000800 0.000803 !forc 5 3 3.818032 1.800356 9.300641 0.000033 0.000000 0.000732 0.000732 !forc 6 13 10.308463 5.401069 37.129756 -0.000033 0.000000 -0.000732 0.000732 !forc 7 4 10.483450 1.800356 9.119207 -0.000033 0.000000 0.000637 0.000638 !forc 8 14 3.643045 5.401069 37.311190 0.000033 0.000000 -0.000637 0.000638 !forc 9 5 0.069135 1.800356 6.852387 0.000038 0.000000 0.000533 0.000534 !forc 10 15 -0.185414 5.401069 39.613090 -0.000038 0.000000 -0.000533 0.000534 STRESS TENSOR KI 0.0041755405 0.0000000000 0.0000090049 0.0000000000 0.0041888280 0.0000000000 0.0000090049 0.0000000000 0.0042432765 STRESS TENSOR G1 -0.0004143816 0.0000000000 -0.0000044365 0.0000000000 -0.0004127069 -0.0000000000 -0.0000044365 -0.0000000000 -0.0004242243 STRESS TENSOR G2 0.0002936513 0.0000000000 0.0000029438 0.0000000000 0.0002935521 0.0000000000 0.0000029438 0.0000000000 0.0002995854 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014123841 0.0000000000 -0.0000000000 0.0000000000 -0.0014123841 -0.0000000000 0.0000000000 -0.0000000000 -0.0014123841 STRESS TENSOR XC -0.0015331144 0.0000000000 -0.0000014927 0.0000000000 -0.0015315389 -0.0000000000 -0.0000014927 -0.0000000000 -0.0015370229 STRESS TENSOR LO -0.1263589237 0.0000000000 0.0013033627 0.0000000000 -0.1282586879 -0.0000000000 0.0013033627 -0.0000000000 0.1220153146 STRESS TENSOR HA 0.0610592293 0.0000000000 -0.0004699539 0.0000000000 0.0618526000 0.0000000000 -0.0004699539 0.0000000000 -0.0603624059 STRESS TENSOR NL 0.0051117417 0.0000000000 -0.0000517130 0.0000000000 0.0051154894 0.0000000000 -0.0000517130 0.0000000000 0.0050821224 STRESS TENSOR EW 0.0575460720 0.0000000000 -0.0007894382 0.0000000000 0.0586335910 0.0000000000 -0.0007894382 0.0000000000 -0.0694433056 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000005453 0.0000000000 -0.0000002303 0.0000000000 0.0000002816 0.0000000000 -0.0000002303 0.0000000000 -0.0000020209 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000005453 0.0000000000 -0.0000002303 0.0000000000 0.0000002816 0.0000000000 -0.0000002303 0.0000000000 -0.0000020209 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.30992509 5.40106899 12.03627898 0.3047210 0.7500000 0.2592671 !ion 2 8.42673199 5.40106899 10.62109475 0.5935194 0.7500000 0.2290284 !ion 3 3.81803178 1.80035633 9.30064134 0.2697038 0.2500000 0.2003660 !ion 4 10.48344998 1.80035633 9.11920655 0.7376608 0.2500000 0.1968146 !ion 5 0.06913478 1.80035633 6.85238732 0.0060580 0.2500000 0.1474772 !ion 6 6.99464540 1.80035633 6.17423300 0.4921892 0.2500000 0.1332494 !ion 7 0.00549545 5.40106899 4.20388532 0.0011245 0.7500000 0.0904742 !ion 8 7.13699339 5.40106899 3.59918768 0.5017312 0.7500000 0.0778382 !ion 9 3.37383687 5.40106899 1.28815128 0.2371084 0.7500000 0.0279018 !ion 10 10.88258043 5.40106899 1.27134343 0.7643054 0.7500000 0.0279381 !ion 11 9.81656957 1.80035633 34.39411788 0.6952790 0.2500000 0.7407329 !ion 12 5.69976267 1.80035633 35.80930212 0.4064806 0.2500000 0.7709716 !ion 13 10.30846288 5.40106899 37.12975552 0.7302962 0.7500000 0.7996340 !ion 14 3.64304467 5.40106899 37.31119032 0.2623392 0.7500000 0.8031854 !ion 15 -0.18541386 5.40106899 39.61308992 -0.0060580 0.7500000 0.8525228 !ion 16 7.13184926 5.40106899 40.25616386 0.5078108 0.7500000 0.8667506 !ion 17 -0.12177454 1.80035633 42.26159192 -0.0011245 0.2500000 0.9095258 !ion 18 6.98950127 1.80035633 42.83120918 0.4982688 0.2500000 0.9221618 !ion 19 10.75265779 1.80035633 45.14224559 0.7628916 0.2500000 0.9720982 !ion 20 3.24391422 1.80035633 45.15905344 0.2356946 0.2500000 0.9720619 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05093658 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.003068 0.013980 0.020987 0.068139 0.079475 0.095960 ik = 2 0.026915 0.039880 0.046482 0.095819 0.097140 0.127123 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.03500 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 36 3 4 11 betar_dot_Psi 0.02200 10 4 5 26 m_Force_term_drv_of_flmt 0.01700 1 5 6 16 evolve_WFs_in_subspace 0.01500 2 6 7 10 modified_gram_schmidt 0.01500 2 7 8 22 m_CD_softpart 0.00600 1 8 9 12 energy_eigen_values 0.00600 2 9 10 23 m_CD_hardpart 0.00100 1 10 11 30 m_CD_wd_chgq 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.304721 0.750000 0.259267 4.3099 5.4011 12.0363 1 1 1 !** 2 0.593519 0.750000 0.229028 8.4267 5.4011 10.6211 1 1 1 !** 3 0.269704 0.250000 0.200366 3.8180 1.8004 9.3006 1 1 1 !** 4 0.737661 0.250000 0.196815 10.4834 1.8004 9.1192 1 1 1 !** 5 0.006058 0.250000 0.147477 0.0691 1.8004 6.8524 1 1 1 !** 6 0.492189 0.250000 0.133249 6.9946 1.8004 6.1742 1 1 1 !** 7 0.001124 0.750000 0.090474 0.0055 5.4011 4.2039 1 1 1 !** 8 0.501731 0.750000 0.077838 7.1370 5.4011 3.5992 1 1 1 !** 9 0.237108 0.750000 0.027902 3.3738 5.4011 1.2882 1 1 1 !** 10 0.764305 0.750000 0.027938 10.8826 5.4011 1.2713 1 1 1 !** 11 0.695279 0.250000 0.740733 9.8166 1.8004 34.3941 1 1 1 !** 12 0.406481 0.250000 0.770972 5.6998 1.8004 35.8093 1 1 1 !** 13 0.730296 0.750000 0.799634 10.3085 5.4011 37.1298 1 1 1 !** 14 0.262339 0.750000 0.803185 3.6430 5.4011 37.3112 1 1 1 !** 15 -0.006058 0.750000 0.852523 -0.1854 5.4011 39.6131 1 1 1 !** 16 0.507811 0.750000 0.866751 7.1318 5.4011 40.2562 1 1 1 !** 17 -0.001124 0.250000 0.909526 -0.1218 1.8004 42.2616 1 1 1 !** 18 0.498269 0.250000 0.922162 6.9895 1.8004 42.8312 1 1 1 !** 19 0.762892 0.250000 0.972098 10.7527 1.8004 45.1422 1 1 1 !** 20 0.235695 0.250000 0.972062 3.2439 1.8004 45.1591 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2427737451 -0.0000000000 -0.0350803681 b_vector -0.0000000000 7.2014253229 -0.0000000000 c_vector -0.1162790860 0.0000000000 46.4654772352 -- stress tensor obtained from iteration_unit_cell 57 -- 0.0000005453 0.0000000000 -0.0000002303 0.0000000000 0.0000002816 0.0000000000 -0.0000002303 0.0000000000 -0.0000020209 -- current cps and pos -- 4.3099250876 5.4010689922 12.0362789825 0.3047210118 0.7500000000 0.2592670822 8.4267319909 5.4010689922 10.6210947475 0.5935194478 0.7500000000 0.2290284371 3.8180317770 1.8003563307 9.3006413427 0.2697037967 0.2500000000 0.2003660181 10.4834499850 1.8003563307 9.1192065478 0.7376607671 0.2500000000 0.1968145923 0.0691347757 1.8003563307 6.8523873160 0.0060580400 0.2500000000 0.1474772292 6.9946453997 1.8003563307 6.1742330031 0.4921892076 0.2500000000 0.1332494478 0.0054954535 5.4010689922 4.2038853180 0.0011244794 0.7500000000 0.0904741545 7.1369933890 5.4010689922 3.5991876840 0.5017312267 0.7500000000 0.0778381890 3.3738368654 5.4010689922 1.2881512796 0.2371083974 0.7500000000 0.0279017715 10.8825804345 5.4010689922 1.2713434271 0.7643054114 0.7500000000 0.0279380654 9.8165695714 1.8003563307 34.3941178846 0.6952789882 0.2500000000 0.7407329178 5.6997626682 1.8003563307 35.8093021196 0.4064805522 0.2500000000 0.7709715629 10.3084628821 5.4010689922 37.1297555244 0.7302962033 0.7500000000 0.7996339819 3.6430446741 5.4010689922 37.3111903192 0.2623392329 0.7500000000 0.8031854077 -0.1854138617 5.4010689922 39.6130899192 -0.0060580400 0.7500000000 0.8525227708 7.1318492593 5.4010689922 40.2561638640 0.5078107924 0.7500000000 0.8667505522 -0.1217745395 1.8003563307 42.2615919172 -0.0011244794 0.2500000000 0.9095258455 6.9895012701 1.8003563307 42.8312091831 0.4982687733 0.2500000000 0.9221618110 10.7526577937 1.8003563307 45.1422455875 0.7628916026 0.2500000000 0.9720982285 3.2439142245 1.8003563307 45.1590534400 0.2356945886 0.2500000000 0.9720619346 -- max. stress : 0.0000020209 -- -- force acting on the unit cell -- a_vector 0.0000077748 -0.0000000000 -0.0000032090 b_vector 0.0000000000 0.0000020283 0.0000000000 c_vector -0.0000107636 0.0000000000 -0.0000938760 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0009742997 -0.0000000000 0.0011282601 b_vector -0.0000000000 -0.0014302046 0.0000000000 c_vector 0.0036645179 0.0000000000 -0.0047189884 max: 0.0047189884 -- new lattice -- a_vector 14.2437480448 -0.0000000000 -0.0339521080 b_vector -0.0000000000 7.1999951184 -0.0000000000 c_vector -0.1126145681 0.0000000000 46.4607582469 -- new cps and pos -- 4.3111720661 5.3999963388 12.0353993087 0.3047210118 0.7500000000 0.2592670822 8.4281495355 5.3999963388 10.6206836092 0.5935194478 0.7500000000 0.2290284371 3.8190287942 1.7999987796 9.3000001138 0.2697037967 0.2500000000 0.2003660181 10.4848899182 1.7999987796 9.1191100553 0.7376607671 0.2500000000 0.1968145923 0.0696811110 1.7999987796 6.8516982077 0.0060580400 0.2500000000 0.1474772292 6.9956132345 1.7999987796 6.1741595179 0.4921892076 0.2500000000 0.1332494478 0.0058280933 5.3999963388 4.2034596402 0.0011244794 0.7500000000 0.0904741545 7.1377674650 5.3999963388 3.5993864498 0.5017312267 0.7500000000 0.0778381890 3.3741701266 5.3999963388 1.2882871314 0.2371083974 0.7500000000 0.0279017715 10.8834274766 5.3999963388 1.2720739230 0.7643054114 0.7500000000 0.0279380654 9.8199614106 1.7999987796 34.3914068301 0.6952789882 0.2500000000 0.7407329178 5.7029839411 1.7999987796 35.8061225296 0.4064805522 0.2500000000 0.7709715629 10.3121046825 5.3999963388 37.1268060250 0.7302962033 0.7500000000 0.7996339819 3.6462435584 5.3999963388 37.3076960835 0.2623392329 0.7500000000 0.8031854077 -0.1822956791 5.3999963388 39.6090600391 -0.0060580400 0.7500000000 0.8525227708 7.1355202422 5.3999963388 40.2526466209 0.5078107924 0.7500000000 0.8667505522 -0.1184426614 1.7999987796 42.2572986066 -0.0011244794 0.2500000000 0.9095258455 6.9933660117 1.7999987796 42.8274196890 0.4982687733 0.2500000000 0.9221618110 10.7569633501 1.7999987796 45.1385190074 0.7628916026 0.2500000000 0.9720982285 3.2477060000 1.7999987796 45.1547322158 0.2356945886 0.2500000000 0.9720619346 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4411 0.0000 0.0003 14.2437 -0.0000 -0.1126 0.0000 0.8727 0.0000 -0.0000 7.2000 0.0000 0.0011 -0.0000 0.1352 -0.0340 -0.0000 46.4608 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.24379 a2= 7.20000 a3= 46.46089 a.u. a = 90.00000 b = 90.27545 g = 90.00000 deg. axis angle 18.86046 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4411 0.0000 0.0003 14.2437 -0.0000 -0.1126 0.0000 0.8727 0.0000 -0.0000 7.2000 0.0000 0.0011 -0.0000 0.1352 -0.0340 -0.0000 46.4608 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.311172066 5.399996339 12.035399309 0.000000000 2 8.428149536 5.399996339 10.620683609 0.000000000 3 3.819028794 1.799998780 9.300000114 0.000000000 4 10.484889918 1.799998780 9.119110055 0.000000000 5 0.069681111 1.799998780 6.851698208 0.000000000 6 6.995613235 1.799998780 6.174159518 0.000000000 7 0.005828093 5.399996339 4.203459640 0.000000000 8 7.137767465 5.399996339 3.599386450 0.000000000 9 3.374170127 5.399996339 1.288287131 0.000000000 10 10.883427477 5.399996339 1.272073923 0.000000000 11 9.819961411 1.799998780 34.391406830 0.000000000 12 5.702983941 1.799998780 35.806122530 0.000000000 13 10.312104682 5.399996339 37.126806025 0.000000000 14 3.646243558 5.399996339 37.307696084 0.000000000 15 -0.182295679 5.399996339 39.609060039 0.000000000 16 7.135520242 5.399996339 40.252646621 0.000000000 17 -0.118442661 1.799998780 42.257298607 0.000000000 18 6.993366012 1.799998780 42.827419689 0.000000000 19 10.756963350 1.799998780 45.138519007 0.000000000 20 3.247706000 1.799998780 45.154732216 0.000000000 === Symmetrized internal coordinates === 1 0.304721012 0.750000000 0.259267082 2 0.593519448 0.750000000 0.229028437 3 0.269703797 0.250000000 0.200366018 4 0.737660767 0.250000000 0.196814592 5 0.006058040 0.250000000 0.147477229 6 0.492189208 0.250000000 0.133249448 7 0.001124479 0.750000000 0.090474154 8 0.501731227 0.750000000 0.077838189 9 0.237108397 0.750000000 0.027901772 10 0.764305411 0.750000000 0.027938065 11 0.695278988 0.250000000 0.740732918 12 0.406480552 0.250000000 0.770971563 13 0.730296203 0.750000000 0.799633982 14 0.262339233 0.750000000 0.803185408 15 -0.006058040 0.750000000 0.852522771 16 0.507810792 0.750000000 0.866750552 17 -0.001124479 0.250000000 0.909525846 18 0.498268773 0.250000000 0.922161811 19 0.762891603 0.250000000 0.972098228 20 0.235694589 0.250000000 0.972061935 === Lattice parameters === a ,b ,c = 14.24378851 7.19999512 46.46089473 Bohr alpha,beta,gamma = 90.00000000 90.27544973 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 3.6000 0.0000 1.0000 0.0000 0.5000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 3.6000 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 60 KNXP,KNYP,KNZP = 19 10 60 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 60 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5175 41181 41181 !pwBS kgp_reduced = 41181 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 41181 !kgp = 41181 !kgp_reduced = 41181 !|| ista_kngp, iend_kngp = 1, 2060, mp_kngp = 2060, kngp = 41181 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 631 n_rGpv = 19 10 60 mmdim = 38 20 120 !pwBS: g_list size = 38 20 120 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 72361536 91066368 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 95761024 72259136 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1101 -0.3272 0.0674 -0.2500 -0.3750 0.5000 0.5000 2 -0.1101 -0.1091 0.0674 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5178 5178 6405 !# JJT(=sum(iba)) = 10309 MEAN GRV = 3.99981261 !# pwbs kg_gamma = 0 ! iba( 1) = 5131, nbase( 5131, 1) = 6405 ! iba( 2) = 5178, nbase( 5178, 2) = 5815 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2060, mp_kgpm = 2060, kgpm = 41181 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5131 <> !|| ik = 2 iba( 2) = 5178 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002003869842 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2003869842D-02 alf = 2.166667 aamin = 13.000000 ! kg = 41181 newldg = 13691 Ewald sum = 0.222742402501D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.87500 1 1 2 8 m_XC_cal_potential 0.08900 4 2 3 15 m_ES_Vnonlocal_W 0.03500 8 3 4 13 m_ES_WF_in_Rspace(1) 0.03400 42 4 5 11 betar_dot_Psi 0.02800 12 5 6 10 modified_gram_schmidt 0.01700 4 6 7 2 m_PP_vanderbilt_type 0.01700 2 7 8 26 m_Force_term_drv_of_flmt 0.01700 1 8 9 16 evolve_WFs_in_subspace 0.01500 2 9 10 12 energy_eigen_values 0.01100 4 10 11 4 m_PP_local_part 0.01000 1 11 12 22 m_CD_softpart 0.00600 1 12 13 23 m_CD_hardpart 0.00100 1 13 14 14 m_ES_sort_eigen_values 0.00100 1 14 15 30 m_CD_wd_chgq 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 2496 58 1 1 ---- TOTAL ENERGY FOR 2496 -TH ITER= -47.579535209490 edel = 0.310257D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.728363030587 HA= 223.346452572959 XC= -21.902874405709 LO= -540.874339921911 NL= 17.380461013934 EW= 222.742402500649 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1600, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 2496) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.31 6 1 2 17 decide_correction_vector 0.05500 21.15 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04500 17.31 54 3 4 15 m_ES_Vnonlocal_W 0.04300 16.54 8 4 5 20 prepare_Hloc_phi 0.04000 15.38 6 5 6 11 betar_dot_Psi 0.03000 11.54 10 6 7 8 m_XC_cal_potential 0.02400 9.23 2 7 8 16 evolve_WFs_in_subspace 0.01200 4.62 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.69 6 9 10 22 m_CD_softpart 0.00700 2.69 1 10 Total cputime of ( 2496 )-th iteration 0.26000 / 540.642 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2497 58 1 2 ---- TOTAL ENERGY FOR 2497 -TH ITER= -76.042946536393 edel = -0.284634D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.794396666722 HA= 318.154940138452 XC= -24.303151996519 LO= -646.231950654908 NL= 20.800509918387 EW= 222.742402500649 PC= 0.000000000000 EN= -0.000093109177 PHYSICALLY CORRECT ENERGY = -76.042899981805 ### Warning(4202): Number of <> = 292, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2498 58 1 3 ---- TOTAL ENERGY FOR 2498 -TH ITER= -77.720598479275 edel = -0.167765D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.680761475213 HA= 316.371048732243 XC= -24.393658994245 LO= -643.805001923008 NL= 19.683849729873 EW= 222.742402500649 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 18, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2499 58 1 4 ---- TOTAL ENERGY FOR 2499 -TH ITER= -78.154870483042 edel = -0.434272D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.214235841593 HA= 313.508808050650 XC= -24.276350302193 LO= -640.256180232316 NL= 18.912213658575 EW= 222.742402500649 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2500 58 1 5 ---- TOTAL ENERGY FOR 2500 -TH ITER= -78.429605782690 edel = -0.274735D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.344345357881 HA= 308.656698494762 XC= -23.965754894502 LO= -633.872880993065 NL= 17.665583751585 EW= 222.742402500649 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2501 58 1 6 ---- TOTAL ENERGY FOR 2501 -TH ITER= -78.465274706354 edel = -0.356689D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.342293090695 HA= 307.829243313887 XC= -23.963194278217 LO= -633.030267685408 NL= 17.614248352041 EW= 222.742402500649 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2502 58 1 7 ---- TOTAL ENERGY FOR 2502 -TH ITER= -78.521723610316 edel = -0.564489D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.297139979037 HA= 305.691961983887 XC= -23.947009597007 LO= -630.782885504786 NL= 17.476667027903 EW= 222.742402500649 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2503 58 1 8 ---- TOTAL ENERGY FOR 2503 -TH ITER= -78.533232502483 edel = -0.115089D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.277184258953 HA= 305.176429430435 XC= -23.939410825827 LO= -630.246878554073 NL= 17.457040687381 EW= 222.742402500649 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2504 58 1 9 ---- TOTAL ENERGY FOR 2504 -TH ITER= -78.562503486292 edel = -0.292710D-01 : SOLVER = SUBMAT + RMM3 KI= 30.204533743300 HA= 303.487623266693 XC= -23.911821476759 LO= -628.523516849366 NL= 17.438275329190 EW= 222.742402500649 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 707, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 2504) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 24.69 8 1 2 11 betar_dot_Psi 0.03200 19.75 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 17.90 36 3 4 8 m_XC_cal_potential 0.02400 14.81 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.64 2 5 6 22 m_CD_softpart 0.00700 4.32 1 6 7 12 energy_eigen_values 0.00500 3.09 2 7 8 10 modified_gram_schmidt 0.00300 1.85 2 8 9 25 m_CD_mix_pulay 0.00100 0.62 1 9 Total cputime of ( 2504 )-th iteration 0.16200 / 542.635 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2505 58 1 10 ---- TOTAL ENERGY FOR 2505 -TH ITER= -78.580368086306 edel = -0.178646D-01 : SOLVER = SUBMAT + RMM3 KI= 30.154116063296 HA= 301.946451577457 XC= -23.892975951779 LO= -626.945842070072 NL= 17.415479794143 EW= 222.742402500649 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1448, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2506 58 1 11 ---- TOTAL ENERGY FOR 2506 -TH ITER= -78.596318566149 edel = -0.159505D-01 : SOLVER = SUBMAT + RMM3 KI= 30.124841290492 HA= 300.468589730836 XC= -23.881688840160 LO= -625.448216466164 NL= 17.397753218198 EW= 222.742402500649 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3285, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 2506) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 23.70 8 1 2 8 m_XC_cal_potential 0.03200 18.50 2 2 3 11 betar_dot_Psi 0.03100 17.92 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02700 15.61 36 4 5 16 evolve_WFs_in_subspace 0.01200 6.94 2 5 6 22 m_CD_softpart 0.00700 4.05 1 6 7 12 energy_eigen_values 0.00500 2.89 2 7 8 10 modified_gram_schmidt 0.00300 1.73 2 8 9 23 m_CD_hardpart 0.00100 0.58 1 9 10 25 m_CD_mix_pulay 0.00100 0.58 1 10 Total cputime of ( 2506 )-th iteration 0.17300 / 542.969 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2507 58 1 12 ---- TOTAL ENERGY FOR 2507 -TH ITER= -78.601498576396 edel = -0.518001D-02 : SOLVER = SUBMAT + RMM3 KI= 30.107853336110 HA= 299.112782615621 XC= -23.875214126243 LO= -624.085097792317 NL= 17.395774889785 EW= 222.742402500649 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3126, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 2507) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.31 8 1 2 11 betar_dot_Psi 0.03300 20.37 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 17.90 36 3 4 8 m_XC_cal_potential 0.02400 14.81 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.02 2 5 6 22 m_CD_softpart 0.00700 4.32 1 6 7 12 energy_eigen_values 0.00500 3.09 2 7 8 10 modified_gram_schmidt 0.00200 1.23 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 10 25 m_CD_mix_pulay 0.00100 0.62 1 10 Total cputime of ( 2507 )-th iteration 0.16200 / 543.131 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2508 58 1 13 ---- TOTAL ENERGY FOR 2508 -TH ITER= -78.602050657908 edel = -0.552082D-03 : SOLVER = SUBMAT + RMM3 KI= 30.105289044297 HA= 299.456942873637 XC= -23.872905580077 LO= -624.440001131591 NL= 17.406221635178 EW= 222.742402500649 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3651, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2509 58 1 14 ---- TOTAL ENERGY FOR 2509 -TH ITER= -78.602488864012 edel = -0.438206D-03 : SOLVER = SUBMAT + RMM3 KI= 30.091343563481 HA= 299.317859921439 XC= -23.866776172305 LO= -624.284499626983 NL= 17.397180949706 EW= 222.742402500649 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3104, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2510 58 1 15 ---- TOTAL ENERGY FOR 2510 -TH ITER= -78.604433406458 edel = -0.194454D-02 : SOLVER = SUBMAT + RMM3 KI= 30.076521665116 HA= 298.537128596919 XC= -23.861797708781 LO= -623.486413240275 NL= 17.387724779915 EW= 222.742402500649 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3208, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2511 58 1 16 ---- TOTAL ENERGY FOR 2511 -TH ITER= -78.604784276808 edel = -0.350870D-03 : SOLVER = SUBMAT + RMM3 KI= 30.059234617854 HA= 298.356023655995 XC= -23.855130290927 LO= -623.282874557363 NL= 17.375559796984 EW= 222.742402500649 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 419, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2512 58 1 17 ---- TOTAL ENERGY FOR 2512 -TH ITER= -78.604825426614 edel = -0.411498D-04 : SOLVER = SUBMAT + RMM3 KI= 30.054491714817 HA= 298.515012890946 XC= -23.853910519131 LO= -623.438271185435 NL= 17.375449171540 EW= 222.742402500649 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2513 58 1 18 ---- TOTAL ENERGY FOR 2513 -TH ITER= -78.605022872020 edel = -0.197445D-03 : SOLVER = SUBMAT + RMM3 KI= 30.045395826406 HA= 298.297244999247 XC= -23.850414700855 LO= -623.209497885895 NL= 17.369846388427 EW= 222.742402500649 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2514 58 1 19 ---- TOTAL ENERGY FOR 2514 -TH ITER= -78.605140738869 edel = -0.117867D-03 : SOLVER = SUBMAT + RMM3 KI= 30.047268681688 HA= 298.186456486654 XC= -23.851083603898 LO= -623.102249494041 NL= 17.372064690079 EW= 222.742402500649 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2515 58 1 20 ---- TOTAL ENERGY FOR 2515 -TH ITER= -78.605153887578 edel = -0.131487D-04 : SOLVER = SUBMAT + RMM3 KI= 30.045745762882 HA= 298.037405178971 XC= -23.850358246359 LO= -622.951469147388 NL= 17.371120063667 EW= 222.742402500649 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2516 58 1 21 ---- TOTAL ENERGY FOR 2516 -TH ITER= -78.605163642814 edel = -0.975524D-05 : SOLVER = SUBMAT + RMM3 KI= 30.045877587719 HA= 298.060126611864 XC= -23.850432715542 LO= -622.974334013736 NL= 17.371196386233 EW= 222.742402500649 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2517 58 1 22 ---- TOTAL ENERGY FOR 2517 -TH ITER= -78.605168000438 edel = -0.435762D-05 : SOLVER = SUBMAT + RMM3 KI= 30.045855911913 HA= 298.075986845130 XC= -23.850398016424 LO= -622.990205501751 NL= 17.371190260045 EW= 222.742402500649 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2518 58 1 23 ---- TOTAL ENERGY FOR 2518 -TH ITER= -78.605168786779 edel = -0.786341D-06 : SOLVER = SUBMAT + RMM3 KI= 30.046057132030 HA= 298.080180934433 XC= -23.850473104621 LO= -622.994663660273 NL= 17.371327411002 EW= 222.742402500649 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2519 58 1 24 ---- TOTAL ENERGY FOR 2519 -TH ITER= -78.605170648041 edel = -0.186126D-05 : SOLVER = SUBMAT + RMM3 KI= 30.046223747018 HA= 298.113900110174 XC= -23.850538934105 LO= -623.028490374001 NL= 17.371332302224 EW= 222.742402500649 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2520 58 1 25 ---- TOTAL ENERGY FOR 2520 -TH ITER= -78.605170723410 edel = -0.753693D-07 : SOLVER = SUBMAT + RMM3 KI= 30.046117727181 HA= 298.115772439765 XC= -23.850493851243 LO= -623.030243286737 NL= 17.371273746975 EW= 222.742402500649 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2521 58 1 26 ---- TOTAL ENERGY FOR 2521 -TH ITER= -78.605170870375 edel = -0.146965D-06 : SOLVER = SUBMAT + RMM3 KI= 30.046015387970 HA= 298.111804504276 XC= -23.850452317733 LO= -623.026180498131 NL= 17.371239552595 EW= 222.742402500649 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2522 58 1 27 ---- TOTAL ENERGY FOR 2522 -TH ITER= -78.605170936975 edel = -0.665997D-07 : SOLVER = SUBMAT + RMM3 KI= 30.046024100448 HA= 298.110487701129 XC= -23.850453206587 LO= -623.024890254128 NL= 17.371258221514 EW= 222.742402500649 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2523 58 1 28 ---- TOTAL ENERGY FOR 2523 -TH ITER= -78.605170988443 edel = -0.514689D-07 : SOLVER = SUBMAT + RMM3 KI= 30.046015502484 HA= 298.107989082172 XC= -23.850448535644 LO= -623.022385032794 NL= 17.371255494689 EW= 222.742402500649 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2524 58 1 29 ---- TOTAL ENERGY FOR 2524 -TH ITER= -78.605170993270 edel = -0.482639D-08 : SOLVER = SUBMAT + RMM3 KI= 30.046006608766 HA= 298.106416369963 XC= -23.850444343782 LO= -623.020803073034 NL= 17.371250944168 EW= 222.742402500649 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2525 58 1 30 ---- TOTAL ENERGY FOR 2525 -TH ITER= -78.605171010676 edel = -0.174064D-07 : SOLVER = SUBMAT + RMM3 KI= 30.045995610119 HA= 298.105939653810 XC= -23.850440616382 LO= -623.020309101509 NL= 17.371240942637 EW= 222.742402500649 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2526 58 1 31 ---- TOTAL ENERGY FOR 2526 -TH ITER= -78.605171014246 edel = -0.356944D-08 : SOLVER = SUBMAT + RMM3 KI= 30.045991688362 HA= 298.105876934237 XC= -23.850439267334 LO= -623.020241044510 NL= 17.371238174351 EW= 222.742402500649 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2527 58 1 32 ---- TOTAL ENERGY FOR 2527 -TH ITER= -78.605171017605 edel = -0.335963D-08 : SOLVER = SUBMAT + RMM3 KI= 30.045992025669 HA= 298.106469708510 XC= -23.850439179916 LO= -623.020833833906 NL= 17.371237761388 EW= 222.742402500649 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2528 58 1 33 ---- TOTAL ENERGY FOR 2528 -TH ITER= -78.605171015041 edel = 0.256391D-08 : SOLVER = SUBMAT + RMM3 KI= 30.045996210143 HA= 298.106879591521 XC= -23.850440903453 LO= -623.021249448355 NL= 17.371241034453 EW= 222.742402500649 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2529 58 1 34 ---- TOTAL ENERGY FOR 2529 -TH ITER= -78.605171016400 edel = -0.135861D-08 : SOLVER = SUBMAT + RMM3 KI= 30.045990392044 HA= 298.106545713243 XC= -23.850438408759 LO= -623.020909804466 NL= 17.371238590889 EW= 222.742402500649 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1359D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.100147828386D-02 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 2529 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.311172 5.399996 12.035399 -0.000098 0.000000 0.000997 0.001001 !forc 2 11 9.819961 1.799999 34.391407 0.000098 0.000000 -0.000997 0.001001 !forc 3 2 8.428150 5.399996 10.620684 -0.000118 0.000000 0.000830 0.000838 !forc 4 12 5.702984 1.799999 35.806123 0.000118 0.000000 -0.000830 0.000838 !forc 5 3 3.819029 1.799999 9.300000 -0.000009 0.000000 0.000712 0.000712 !forc 6 13 10.312105 5.399996 37.126806 0.000009 0.000000 -0.000712 0.000712 !forc 7 4 10.484890 1.799999 9.119110 -0.000013 0.000000 0.000621 0.000621 !forc 8 14 3.646244 5.399996 37.307696 0.000013 0.000000 -0.000621 0.000621 !forc 9 5 0.069681 1.799999 6.851698 0.000069 0.000000 0.000591 0.000595 !forc 10 15 -0.182296 5.399996 39.609060 -0.000069 0.000000 -0.000591 0.000595 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 41181 newldg = 13691 Ewald sum = 0.222542862690D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 2529) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04300 20.57 8 1 2 11 betar_dot_Psi 0.03700 17.70 12 2 3 8 m_XC_cal_potential 0.03500 16.75 3 3 4 13 m_ES_WF_in_Rspace(1) 0.03100 14.83 42 4 5 26 m_Force_term_drv_of_flmt 0.01500 7.18 1 5 6 16 evolve_WFs_in_subspace 0.01200 5.74 2 6 7 12 energy_eigen_values 0.01100 5.26 4 7 8 22 m_CD_softpart 0.00700 3.35 1 8 9 10 modified_gram_schmidt 0.00600 2.87 4 9 10 25 m_CD_mix_pulay 0.00100 0.48 1 10 Total cputime of ( 2529 )-th iteration 0.20900 / 546.743 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2530 58 2 1 ---- TOTAL ENERGY FOR 2530 -TH ITER= -78.605194566350 edel = -0.235500D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.042704661284 HA= 297.910590123129 XC= -23.849089137772 LO= -622.622399284059 NL= 17.370136381134 EW= 222.542862689933 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 2530) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.22 6 1 2 17 decide_correction_vector 0.05700 21.84 6 2 3 15 m_ES_Vnonlocal_W 0.04300 16.48 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04200 16.09 54 4 5 20 prepare_Hloc_phi 0.03900 14.94 6 5 6 11 betar_dot_Psi 0.03100 11.88 10 6 7 8 m_XC_cal_potential 0.02300 8.81 2 7 8 16 evolve_WFs_in_subspace 0.01200 4.60 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00800 3.07 6 9 10 22 m_CD_softpart 0.00800 3.07 1 10 Total cputime of ( 2530 )-th iteration 0.26100 / 547.005 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2531 58 2 2 ---- TOTAL ENERGY FOR 2531 -TH ITER= -78.605194657905 edel = -0.915547D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.042589917359 HA= 297.900782275454 XC= -23.849050279996 LO= -622.612639102734 NL= 17.370259842079 EW= 222.542862689933 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2532 58 2 3 ---- TOTAL ENERGY FOR 2532 -TH ITER= -78.605194729335 edel = -0.714305D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042641116129 HA= 297.902497572085 XC= -23.849071921968 LO= -622.614428604174 NL= 17.370304418660 EW= 222.542862689933 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 2532) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.47 8 1 2 11 betar_dot_Psi 0.03200 19.88 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 17.39 36 3 4 8 m_XC_cal_potential 0.02400 14.91 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.70 2 5 6 22 m_CD_softpart 0.00700 4.35 1 6 7 12 energy_eigen_values 0.00500 3.11 2 7 8 10 modified_gram_schmidt 0.00200 1.24 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 2532 )-th iteration 0.16100 / 547.426 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2533 58 2 4 ---- TOTAL ENERGY FOR 2533 -TH ITER= -78.605194786753 edel = -0.574176D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042689863133 HA= 297.904916282953 XC= -23.849088649166 LO= -622.616902128039 NL= 17.370327154434 EW= 222.542862689933 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2534 58 2 5 ---- TOTAL ENERGY FOR 2534 -TH ITER= -78.605194826759 edel = -0.400062D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042766333584 HA= 297.909617869923 XC= -23.849116754371 LO= -622.621708033676 NL= 17.370383067848 EW= 222.542862689933 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2535 58 2 6 ---- TOTAL ENERGY FOR 2535 -TH ITER= -78.605194828629 edel = -0.187009D-08 : SOLVER = SUBMAT + RMM3 KI= 30.042764954719 HA= 297.909526646435 XC= -23.849115343645 LO= -622.621617388481 NL= 17.370383612410 EW= 222.542862689933 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1870D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.941775542511D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 2535 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.310828 5.399996 12.038888 -0.000104 0.000000 0.000936 0.000942 !forc 2 11 9.820305 1.799999 34.387919 0.000104 0.000000 -0.000936 0.000942 !forc 3 2 8.427736 5.399996 10.623588 -0.000085 0.000000 0.000782 0.000787 !forc 4 12 5.703397 1.799999 35.803218 0.000085 0.000000 -0.000782 0.000787 !forc 5 3 3.818998 1.799999 9.302493 0.000030 0.000000 0.000724 0.000724 !forc 6 13 10.312135 5.399996 37.124313 -0.000030 0.000000 -0.000724 0.000724 !forc 7 4 10.484846 1.799999 9.121284 -0.000039 0.000000 0.000625 0.000626 !forc 8 14 3.646288 5.399996 37.305522 0.000039 0.000000 -0.000625 0.000626 !forc 9 5 0.069923 1.799999 6.853765 0.000038 0.000000 0.000524 0.000525 !forc 10 15 -0.182538 5.399996 39.606993 -0.000038 0.000000 -0.000524 0.000525 STRESS TENSOR KI 0.0041762554 0.0000000000 0.0000088463 0.0000000000 0.0041902893 0.0000000000 0.0000088463 0.0000000000 0.0042438775 STRESS TENSOR G1 -0.0004144754 -0.0000000000 -0.0000044380 -0.0000000000 -0.0004128053 -0.0000000000 -0.0000044380 -0.0000000000 -0.0004242951 STRESS TENSOR G2 0.0002937197 0.0000000000 0.0000029450 0.0000000000 0.0002936235 0.0000000000 0.0000029450 0.0000000000 0.0002996376 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014127073 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014127073 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014127073 STRESS TENSOR XC -0.0015334629 -0.0000000000 -0.0000014930 -0.0000000000 -0.0015318891 -0.0000000000 -0.0000014930 -0.0000000000 -0.0015373647 STRESS TENSOR LO -0.1263049290 -0.0000000000 0.0012842281 -0.0000000000 -0.1282073495 -0.0000000000 0.0012842281 -0.0000000000 0.1219606253 STRESS TENSOR HA 0.0610326408 0.0000000000 -0.0004604450 0.0000000000 0.0618270158 0.0000000000 -0.0004604450 0.0000000000 -0.0603359052 STRESS TENSOR NL 0.0051127892 0.0000000000 -0.0000517307 0.0000000000 0.0051166990 0.0000000000 -0.0000517307 0.0000000000 0.0050833192 STRESS TENSOR EW 0.0575170009 0.0000000000 -0.0007797794 0.0000000000 0.0586059772 0.0000000000 -0.0007797794 0.0000000000 -0.0694169000 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000002944 0.0000000000 -0.0000003737 0.0000000000 0.0000007428 -0.0000000000 -0.0000003737 -0.0000000000 -0.0000023479 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000002944 0.0000000000 -0.0000003737 0.0000000000 0.0000007428 -0.0000000000 -0.0000003737 -0.0000000000 -0.0000023479 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.31082802 5.39999634 12.03888756 0.3046975 0.7500000 0.2593421 !ion 2 8.42773624 5.39999634 10.62358789 0.5934909 0.7500000 0.2290909 !ion 3 3.81899825 1.79999878 9.30249303 0.2697021 0.2500000 0.2004197 !ion 4 10.48484558 1.79999878 9.12128374 0.7376580 0.2500000 0.1968614 !ion 5 0.06992345 1.79999878 6.85376498 0.0060754 0.2500000 0.1475217 !ion 6 6.99576126 1.79999878 6.17614024 0.4921999 0.2500000 0.1332921 !ion 7 0.00561080 5.39999634 4.20445685 0.0011094 0.7500000 0.0904956 !ion 8 7.13771574 5.39999634 3.60025427 0.5017277 0.7500000 0.0778569 !ion 9 3.37431085 5.39999634 1.28895375 0.2371184 0.7500000 0.0279161 !ion 10 10.88354735 5.39999634 1.27254107 0.7643139 0.7500000 0.0279481 !ion 11 9.82030546 1.79999878 34.38791858 0.6953025 0.2500000 0.7406579 !ion 12 5.70339724 1.79999878 35.80321825 0.4065091 0.2500000 0.7709091 !ion 13 10.31213522 5.39999634 37.12431311 0.7302979 0.7500000 0.7995803 !ion 14 3.64628789 5.39999634 37.30552240 0.2623420 0.7500000 0.8031386 !ion 15 -0.18253802 5.39999634 39.60699327 -0.0060754 0.7500000 0.8524783 !ion 16 7.13537222 5.39999634 40.25066590 0.5078001 0.7500000 0.8667079 !ion 17 -0.11822537 1.79999878 42.25630140 -0.0011094 0.2500000 0.9095044 !ion 18 6.99341774 1.79999878 42.82655186 0.4982723 0.2500000 0.9221431 !ion 19 10.75682263 1.79999878 45.13785239 0.7628816 0.2500000 0.9720839 !ion 20 3.24758612 1.79999878 45.15426507 0.2356861 0.2500000 0.9720519 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05303204 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.003116 0.014026 0.021025 0.068181 0.079509 0.096009 ik = 2 0.026955 0.039922 0.046526 0.095892 0.097227 0.127204 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 10 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.08500 3 1 2 15 m_ES_Vnonlocal_W 0.04300 8 2 3 11 betar_dot_Psi 0.03000 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02300 36 4 5 26 m_Force_term_drv_of_flmt 0.01700 1 5 6 16 evolve_WFs_in_subspace 0.01400 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00400 2 8 9 10 modified_gram_schmidt 0.00300 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.304697 0.750000 0.259342 4.3108 5.4000 12.0389 1 1 1 !** 2 0.593491 0.750000 0.229091 8.4277 5.4000 10.6236 1 1 1 !** 3 0.269702 0.250000 0.200420 3.8190 1.8000 9.3025 1 1 1 !** 4 0.737658 0.250000 0.196861 10.4848 1.8000 9.1213 1 1 1 !** 5 0.006075 0.250000 0.147522 0.0699 1.8000 6.8538 1 1 1 !** 6 0.492200 0.250000 0.133292 6.9958 1.8000 6.1761 1 1 1 !** 7 0.001109 0.750000 0.090496 0.0056 5.4000 4.2045 1 1 1 !** 8 0.501728 0.750000 0.077857 7.1377 5.4000 3.6003 1 1 1 !** 9 0.237118 0.750000 0.027916 3.3743 5.4000 1.2890 1 1 1 !** 10 0.764314 0.750000 0.027948 10.8835 5.4000 1.2725 1 1 1 !** 11 0.695303 0.250000 0.740658 9.8203 1.8000 34.3879 1 1 1 !** 12 0.406509 0.250000 0.770909 5.7034 1.8000 35.8032 1 1 1 !** 13 0.730298 0.750000 0.799580 10.3121 5.4000 37.1243 1 1 1 !** 14 0.262342 0.750000 0.803139 3.6463 5.4000 37.3055 1 1 1 !** 15 -0.006075 0.750000 0.852478 -0.1825 5.4000 39.6070 1 1 1 !** 16 0.507800 0.750000 0.866708 7.1354 5.4000 40.2507 1 1 1 !** 17 -0.001109 0.250000 0.909504 -0.1182 1.8000 42.2563 1 1 1 !** 18 0.498272 0.250000 0.922143 6.9934 1.8000 42.8266 1 1 1 !** 19 0.762882 0.250000 0.972084 10.7568 1.8000 45.1379 1 1 1 !** 20 0.235686 0.250000 0.972052 3.2476 1.8000 45.1543 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2437480448 -0.0000000000 -0.0339521080 b_vector -0.0000000000 7.1999951184 -0.0000000000 c_vector -0.1126145681 0.0000000000 46.4607582469 -- stress tensor obtained from iteration_unit_cell 58 -- 0.0000002944 0.0000000000 -0.0000003737 0.0000000000 0.0000007428 -0.0000000000 -0.0000003737 -0.0000000000 -0.0000023479 -- current cps and pos -- 4.3108280194 5.3999963388 12.0388875571 0.3046974511 0.7500000000 0.2593421445 8.4277362355 5.3999963388 10.6235878894 0.5934909256 0.7500000000 0.2290909266 3.8189982521 1.7999987796 9.3024930303 0.2697020767 0.2500000000 0.2004196732 10.4848455849 1.7999987796 9.1212837374 0.7376580245 0.2500000000 0.1968613757 0.0699234530 1.7999987796 6.8537649773 0.0060754057 0.2500000000 0.1475217260 6.9957612557 1.7999987796 6.1761402398 0.4921999367 0.2500000000 0.1332920878 0.0056108017 5.3999963388 4.2044568510 0.0011093938 0.7500000000 0.0904956070 7.1377157391 5.3999963388 3.6002542747 0.5017277429 0.7500000000 0.0778568651 3.3743108456 5.3999963388 1.2889537460 0.2371183903 0.7500000000 0.0279161267 10.8835473542 5.3999963388 1.2725410682 0.7643139071 0.7500000000 0.0279481262 9.8203054573 1.7999987796 34.3879185817 0.6953025489 0.2500000000 0.7406578555 5.7033972412 1.7999987796 35.8032182494 0.4065090744 0.2500000000 0.7709090734 10.3121352246 5.3999963388 37.1243131085 0.7302979233 0.7500000000 0.7995803268 3.6462878918 5.3999963388 37.3055224014 0.2623419755 0.7500000000 0.8031386243 -0.1825380211 5.3999963388 39.6069932695 -0.0060754057 0.7500000000 0.8524782740 7.1353722210 5.3999963388 40.2506658990 0.5078000633 0.7500000000 0.8667079122 -0.1182253698 1.7999987796 42.2563013958 -0.0011093938 0.2500000000 0.9095043930 6.9934177376 1.7999987796 42.8265518642 0.4982722571 0.2500000000 0.9221431349 10.7568226310 1.7999987796 45.1378523928 0.7628816097 0.2500000000 0.9720838733 3.2475861225 1.7999987796 45.1542650706 0.2356860929 0.2500000000 0.9720518738 -- max. stress : 0.0000023479 -- -- force acting on the unit cell -- a_vector 0.0000042066 -0.0000000000 -0.0000052428 b_vector 0.0000000000 0.0000053480 0.0000000000 c_vector -0.0000173942 0.0000000000 -0.0001090433 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0010569175 -0.0000000000 0.0012271201 b_vector -0.0000000000 -0.0015545976 0.0000000000 c_vector 0.0039856144 0.0000000000 -0.0051465794 max: 0.0051465794 -- new lattice -- a_vector 14.2448049622 -0.0000000000 -0.0327249880 b_vector -0.0000000000 7.1984405208 -0.0000000000 c_vector -0.1086289538 0.0000000000 46.4556116674 -- new cps and pos -- 4.3121836972 5.3988303906 12.0379267325 0.3046974511 0.7500000000 0.2593421445 8.4292765745 5.3988303906 10.6231371394 0.5934909256 0.7500000000 0.2290909266 3.8200821005 1.7996101302 9.3017925114 0.2697020767 0.2500000000 0.2004196732 10.4864098420 1.7996101302 9.1211757697 0.7376580245 0.2500000000 0.1968613757 0.0705178389 1.7996101302 6.8530132003 0.0060754057 0.2500000000 0.1475217260 6.9968127212 1.7996101302 6.1760582299 0.4921999367 0.2500000000 0.1332920878 0.0059726549 5.3988303906 4.2039924695 0.0011093938 0.7500000000 0.0904956070 7.1385563313 5.3988303906 3.6004692583 0.5017277429 0.7500000000 0.0778568651 3.3746727231 5.3988303906 1.2891010462 0.2371183903 0.7500000000 0.0279161267 10.8844665614 5.3988303906 1.2733351359 0.7643139071 0.7500000000 0.0279481262 9.8239923113 1.7996101302 34.3849599470 0.6953025489 0.2500000000 0.7406578555 5.7068994340 1.7996101302 35.7997495401 0.4065090744 0.2500000000 0.7709090734 10.3160939080 5.3988303906 37.1210941681 0.7302979233 0.7500000000 0.7995803268 3.6497661665 5.3988303906 37.3017109098 0.2623419755 0.7500000000 0.8031386243 -0.1791467927 5.3988303906 39.6025984672 -0.0060754057 0.7500000000 0.8524782740 7.1393632872 5.3988303906 40.2468284496 0.5078000633 0.7500000000 0.8667079122 -0.1146016086 1.7996101302 42.2516191979 -0.0011093938 0.2500000000 0.9095043930 6.9976196772 1.7996101302 42.8224174212 0.4982722571 0.2500000000 0.9221431349 10.7615032854 1.7996101302 45.1337856333 0.7628816097 0.2500000000 0.9720838733 3.2517094471 1.7996101302 45.1495515436 0.2356860929 0.2500000000 0.9720518738 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4411 0.0000 0.0003 14.2448 -0.0000 -0.1086 0.0000 0.8729 0.0000 -0.0000 7.1984 0.0000 0.0010 -0.0000 0.1353 -0.0327 -0.0000 46.4556 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.24484 a2= 7.19844 a3= 46.45574 a.u. a = 90.00000 b = 90.26560 g = 90.00000 deg. axis angle 18.86613 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4411 0.0000 0.0003 14.2448 -0.0000 -0.1086 0.0000 0.8729 0.0000 -0.0000 7.1984 0.0000 0.0010 -0.0000 0.1353 -0.0327 -0.0000 46.4556 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.312183697 5.398830391 12.037926732 0.000000000 2 8.429276574 5.398830391 10.623137139 0.000000000 3 3.820082100 1.799610130 9.301792511 0.000000000 4 10.486409842 1.799610130 9.121175770 0.000000000 5 0.070517839 1.799610130 6.853013200 0.000000000 6 6.996812721 1.799610130 6.176058230 0.000000000 7 0.005972655 5.398830391 4.203992470 0.000000000 8 7.138556331 5.398830391 3.600469258 0.000000000 9 3.374672723 5.398830391 1.289101046 0.000000000 10 10.884466561 5.398830391 1.273335136 0.000000000 11 9.823992311 1.799610130 34.384959947 0.000000000 12 5.706899434 1.799610130 35.799749540 0.000000000 13 10.316093908 5.398830391 37.121094168 0.000000000 14 3.649766166 5.398830391 37.301710910 0.000000000 15 -0.179146793 5.398830391 39.602598467 0.000000000 16 7.139363287 5.398830391 40.246828450 0.000000000 17 -0.114601609 1.799610130 42.251619198 0.000000000 18 6.997619677 1.799610130 42.822417421 0.000000000 19 10.761503285 1.799610130 45.133785633 0.000000000 20 3.251709447 1.799610130 45.149551544 0.000000000 === Symmetrized internal coordinates === 1 0.304697451 0.750000000 0.259342144 2 0.593490926 0.750000000 0.229090927 3 0.269702077 0.250000000 0.200419673 4 0.737658024 0.250000000 0.196861376 5 0.006075406 0.250000000 0.147521726 6 0.492199937 0.250000000 0.133292088 7 0.001109394 0.750000000 0.090495607 8 0.501727743 0.750000000 0.077856865 9 0.237118390 0.750000000 0.027916127 10 0.764313907 0.750000000 0.027948126 11 0.695302549 0.250000000 0.740657856 12 0.406509074 0.250000000 0.770909073 13 0.730297923 0.750000000 0.799580327 14 0.262341976 0.750000000 0.803138624 15 -0.006075406 0.750000000 0.852478274 16 0.507800063 0.750000000 0.866707912 17 -0.001109394 0.250000000 0.909504393 18 0.498272257 0.250000000 0.922143135 19 0.762881610 0.250000000 0.972083873 20 0.235686093 0.250000000 0.972051874 === Lattice parameters === a ,b ,c = 14.24484255 7.19844052 46.45573867 Bohr alpha,beta,gamma = 90.00000000 90.26560366 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 3.5992 0.0000 1.0000 0.0000 0.5000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 3.5992 -0.0000 -1.0000 -0.0000 0.5000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 60 KNXP,KNYP,KNZP = 19 10 60 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 60 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5175 41181 41181 !pwBS kgp_reduced = 41181 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 41181 !kgp = 41181 !kgp_reduced = 41181 !|| ista_kngp, iend_kngp = 1, 2060, mp_kngp = 2060, kngp = 41181 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 631 n_rGpv = 19 10 60 mmdim = 38 20 120 !pwBS: g_list size = 38 20 120 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 89788288 77271168 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 77271296 77325312 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1101 -0.3273 0.0674 -0.2500 -0.3750 0.5000 0.5000 2 -0.1101 -0.1091 0.0674 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5176 5176 6409 !# JJT(=sum(iba)) = 10307 MEAN GRV = 3.99978192 !# pwbs kg_gamma = 0 ! iba( 1) = 5131, nbase( 5131, 1) = 6409 ! iba( 2) = 5176, nbase( 5176, 2) = 5811 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2060, mp_kgpm = 2060, kgpm = 41181 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5131 <> !|| ik = 2 iba( 2) = 5176 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002004375108 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2004375108D-02 alf = 2.166667 aamin = 13.000000 ! kg = 41181 newldg = 13687 Ewald sum = 0.222546835116D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 13 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.87500 1 1 2 8 m_XC_cal_potential 0.09700 4 2 3 15 m_ES_Vnonlocal_W 0.04300 8 3 4 11 betar_dot_Psi 0.03500 12 4 5 13 m_ES_WF_in_Rspace(1) 0.02700 42 5 6 2 m_PP_vanderbilt_type 0.01700 2 6 7 26 m_Force_term_drv_of_flmt 0.01700 1 7 8 16 evolve_WFs_in_subspace 0.01400 2 8 9 4 m_PP_local_part 0.01000 1 9 10 12 energy_eigen_values 0.01000 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00600 4 12 13 25 m_CD_mix_pulay 0.00100 1 13 <> ---- iteration(total, unitcell, ionic, elelctronic) = 2536 59 1 1 ---- TOTAL ENERGY FOR 2536 -TH ITER= -48.100612077304 edel = 0.305046D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.688793459271 HA= 230.213013647472 XC= -21.870105502602 LO= -548.177284484562 NL= 17.498135687336 EW= 222.546835115780 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1248, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 2536) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06100 23.37 6 1 2 17 decide_correction_vector 0.05900 22.61 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04000 15.33 54 3 4 20 prepare_Hloc_phi 0.03900 14.94 6 4 5 15 m_ES_Vnonlocal_W 0.03400 13.03 8 5 6 11 betar_dot_Psi 0.02800 10.73 10 6 7 8 m_XC_cal_potential 0.02400 9.20 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.36 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.60 6 9 10 22 m_CD_softpart 0.00700 2.68 1 10 Total cputime of ( 2536 )-th iteration 0.26100 / 549.252 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2537 59 1 2 ---- TOTAL ENERGY FOR 2537 -TH ITER= -76.011540436373 edel = -0.279109D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.677620981111 HA= 318.476268566495 XC= -24.276761916583 LO= -646.234367242700 NL= 20.798864059523 EW= 222.546835115780 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 133, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2538 59 1 3 ---- TOTAL ENERGY FOR 2538 -TH ITER= -77.813405419252 edel = -0.180186D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.656443303327 HA= 314.157541414235 XC= -24.386380611146 LO= -641.477602670553 NL= 19.689758029105 EW= 222.546835115780 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2539 59 1 4 ---- TOTAL ENERGY FOR 2539 -TH ITER= -78.240164636896 edel = -0.426759D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.207189573148 HA= 310.874838103143 XC= -24.275662345318 LO= -637.519975158432 NL= 18.926610074783 EW= 222.546835115780 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2540 59 1 5 ---- TOTAL ENERGY FOR 2540 -TH ITER= -78.442014491518 edel = -0.201850D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.329312828232 HA= 308.170349297323 XC= -23.960976086318 LO= -633.176065193336 NL= 17.648529546800 EW= 222.546835115780 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2541 59 1 6 ---- TOTAL ENERGY FOR 2541 -TH ITER= -78.463419395822 edel = -0.214049D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.323118989409 HA= 307.708202028261 XC= -23.956097200098 LO= -632.683343386330 NL= 17.597865057156 EW= 222.546835115780 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2542 59 1 7 ---- TOTAL ENERGY FOR 2542 -TH ITER= -78.522454078223 edel = -0.590347D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.319169876993 HA= 305.461587663154 XC= -23.955405190311 LO= -630.403028715502 NL= 17.508387171662 EW= 222.546835115780 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2543 59 1 8 ---- TOTAL ENERGY FOR 2543 -TH ITER= -78.540491768758 edel = -0.180377D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.243869190412 HA= 304.622804792708 XC= -23.927839576395 LO= -629.460742716769 NL= 17.434581425507 EW= 222.546835115780 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 500, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2544 59 1 9 ---- TOTAL ENERGY FOR 2544 -TH ITER= -78.582185747995 edel = -0.416940D-01 : SOLVER = SUBMAT + RMM3 KI= 30.163203784069 HA= 301.763446238757 XC= -23.896230166079 LO= -626.567009376019 NL= 17.407568655496 EW= 222.546835115780 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1047, (node 0) = 0 << CPU Time Consumption -- TOP 8 Subroutines ( 2544) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03400 21.12 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02800 17.39 36 2 3 11 betar_dot_Psi 0.02400 14.91 10 3 4 8 m_XC_cal_potential 0.02300 14.29 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.32 2 5 6 10 modified_gram_schmidt 0.01300 8.07 2 6 7 22 m_CD_softpart 0.00800 4.97 1 7 8 12 energy_eigen_values 0.00600 3.73 2 8 Total cputime of ( 2544 )-th iteration 0.16100 / 551.241 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2545 59 1 10 ---- TOTAL ENERGY FOR 2545 -TH ITER= -78.591480403113 edel = -0.929466D-02 : SOLVER = SUBMAT + RMM3 KI= 30.126478600154 HA= 300.666070671568 XC= -23.882936874637 LO= -625.444123321097 NL= 17.396195405118 EW= 222.546835115780 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 81, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2546 59 1 11 ---- TOTAL ENERGY FOR 2546 -TH ITER= -78.590753450035 edel = 0.726953D-03 : SOLVER = SUBMAT + RMM3 KI= 30.150422009792 HA= 301.075144476569 XC= -23.891549634467 LO= -625.890420224374 NL= 17.418814806665 EW= 222.546835115780 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2517, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2547 59 1 12 ---- TOTAL ENERGY FOR 2547 -TH ITER= -78.594809472804 edel = -0.405602D-02 : SOLVER = SUBMAT + RMM3 KI= 30.144367993164 HA= 300.339381977896 XC= -23.888654309362 LO= -625.157523709089 NL= 17.420783458808 EW= 222.546835115780 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4125, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2548 59 1 13 ---- TOTAL ENERGY FOR 2548 -TH ITER= -78.603309976012 edel = -0.850050D-02 : SOLVER = SUBMAT + RMM3 KI= 30.091843946570 HA= 298.820592222819 XC= -23.867788753957 LO= -623.589985827340 NL= 17.395193320117 EW= 222.546835115780 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4698, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2549 59 1 14 ---- TOTAL ENERGY FOR 2549 -TH ITER= -78.604667681925 edel = -0.135771D-02 : SOLVER = SUBMAT + RMM3 KI= 30.066020806265 HA= 298.003457207725 XC= -23.857233227065 LO= -622.744432012502 NL= 17.380684427871 EW= 222.546835115780 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3159, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2550 59 1 15 ---- TOTAL ENERGY FOR 2550 -TH ITER= -78.604897863995 edel = -0.230182D-03 : SOLVER = SUBMAT + RMM3 KI= 30.053266740780 HA= 298.169604974392 XC= -23.852812694156 LO= -622.887607161646 NL= 17.365815160854 EW= 222.546835115780 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2833, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2551 59 1 16 ---- TOTAL ENERGY FOR 2551 -TH ITER= -78.605058386215 edel = -0.160522D-03 : SOLVER = SUBMAT + RMM3 KI= 30.046962924212 HA= 297.992565902521 XC= -23.850705803203 LO= -622.707564506304 NL= 17.366847980778 EW= 222.546835115780 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2552 59 1 17 ---- TOTAL ENERGY FOR 2552 -TH ITER= -78.605085966271 edel = -0.275801D-04 : SOLVER = SUBMAT + RMM3 KI= 30.053968681997 HA= 298.122261818037 XC= -23.853781008423 LO= -622.849455050951 NL= 17.375084477288 EW= 222.546835115780 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2553 59 1 18 ---- TOTAL ENERGY FOR 2553 -TH ITER= -78.605130355456 edel = -0.443892D-04 : SOLVER = SUBMAT + RMM3 KI= 30.049588956332 HA= 298.065624983547 XC= -23.852037217828 LO= -622.787444273696 NL= 17.372302080407 EW= 222.546835115780 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2554 59 1 19 ---- TOTAL ENERGY FOR 2554 -TH ITER= -78.605156881832 edel = -0.265264D-04 : SOLVER = SUBMAT + RMM3 KI= 30.048443745605 HA= 298.020797369851 XC= -23.851439971692 LO= -622.742283400860 NL= 17.372490259484 EW= 222.546835115780 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2555 59 1 20 ---- TOTAL ENERGY FOR 2555 -TH ITER= -78.605174533396 edel = -0.176516D-04 : SOLVER = SUBMAT + RMM3 KI= 30.046466389218 HA= 297.935290114921 XC= -23.850625711792 LO= -622.654471161687 NL= 17.371330720164 EW= 222.546835115780 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2556 59 1 21 ---- TOTAL ENERGY FOR 2556 -TH ITER= -78.605176257610 edel = -0.172421D-05 : SOLVER = SUBMAT + RMM3 KI= 30.046036221454 HA= 297.900855760308 XC= -23.850471060590 LO= -622.619634129896 NL= 17.371201835333 EW= 222.546835115780 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2557 59 1 22 ---- TOTAL ENERGY FOR 2557 -TH ITER= -78.605175615556 edel = 0.642054D-06 : SOLVER = SUBMAT + RMM3 KI= 30.045436415524 HA= 297.883820464257 XC= -23.850217820466 LO= -622.601938160527 NL= 17.370888369876 EW= 222.546835115780 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2558 59 1 23 ---- TOTAL ENERGY FOR 2558 -TH ITER= -78.605176415874 edel = -0.800318D-06 : SOLVER = SUBMAT + RMM3 KI= 30.045582424758 HA= 297.888181464442 XC= -23.850284200001 LO= -622.606546337959 NL= 17.371055117106 EW= 222.546835115780 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2559 59 1 24 ---- TOTAL ENERGY FOR 2559 -TH ITER= -78.605177102941 edel = -0.687068D-06 : SOLVER = SUBMAT + RMM3 KI= 30.045590781665 HA= 297.893938315343 XC= -23.850286664498 LO= -622.612307422131 NL= 17.371052770898 EW= 222.546835115780 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2560 59 1 25 ---- TOTAL ENERGY FOR 2560 -TH ITER= -78.605178136076 edel = -0.103313D-05 : SOLVER = SUBMAT + RMM3 KI= 30.045894940001 HA= 297.911640222152 XC= -23.850407761870 LO= -622.630326972641 NL= 17.371186320502 EW= 222.546835115780 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2561 59 1 26 ---- TOTAL ENERGY FOR 2561 -TH ITER= -78.605178204229 edel = -0.681525D-07 : SOLVER = SUBMAT + RMM3 KI= 30.046095384372 HA= 297.919983655154 XC= -23.850483985555 LO= -622.638885564749 NL= 17.371277190769 EW= 222.546835115780 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2562 59 1 27 ---- TOTAL ENERGY FOR 2562 -TH ITER= -78.605178260764 edel = -0.565359D-07 : SOLVER = SUBMAT + RMM3 KI= 30.046009542725 HA= 297.916271404833 XC= -23.850448121403 LO= -622.635078292797 NL= 17.371232090097 EW= 222.546835115780 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2563 59 1 28 ---- TOTAL ENERGY FOR 2563 -TH ITER= -78.605178246440 edel = 0.143240D-07 : SOLVER = SUBMAT + RMM3 KI= 30.046085245718 HA= 297.919519555592 XC= -23.850477774902 LO= -622.638425279092 NL= 17.371284890463 EW= 222.546835115780 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2564 59 1 29 ---- TOTAL ENERGY FOR 2564 -TH ITER= -78.605178283592 edel = -0.371514D-07 : SOLVER = SUBMAT + RMM3 KI= 30.046021621916 HA= 297.916991805102 XC= -23.850452664020 LO= -622.635826802844 NL= 17.371252640473 EW= 222.546835115780 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2565 59 1 30 ---- TOTAL ENERGY FOR 2565 -TH ITER= -78.605178288072 edel = -0.448050D-08 : SOLVER = SUBMAT + RMM3 KI= 30.045988724952 HA= 297.915773844007 XC= -23.850441171089 LO= -622.634575026562 NL= 17.371240224839 EW= 222.546835115780 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2566 59 1 31 ---- TOTAL ENERGY FOR 2566 -TH ITER= -78.605178291421 edel = -0.334899D-08 : SOLVER = SUBMAT + RMM3 KI= 30.045984611633 HA= 297.915829992952 XC= -23.850439515797 LO= -622.634625216955 NL= 17.371236720966 EW= 222.546835115780 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2567 59 1 32 ---- TOTAL ENERGY FOR 2567 -TH ITER= -78.605178293115 edel = -0.169415D-08 : SOLVER = SUBMAT + RMM3 KI= 30.045986508318 HA= 297.916153239883 XC= -23.850440646747 LO= -622.634952803935 NL= 17.371240293585 EW= 222.546835115780 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1694D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.100137392392D-02 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 2567 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.312184 5.398830 12.037927 -0.000111 0.000000 0.000995 0.001001 !forc 2 11 9.823992 1.799610 34.384960 0.000111 0.000000 -0.000995 0.001001 !forc 3 2 8.429277 5.398830 10.623137 -0.000139 0.000000 0.000816 0.000828 !forc 4 12 5.706899 1.799610 35.799750 0.000139 0.000000 -0.000816 0.000828 !forc 5 3 3.820082 1.799610 9.301793 -0.000014 0.000000 0.000700 0.000700 !forc 6 13 10.316094 5.398830 37.121094 0.000014 0.000000 -0.000700 0.000700 !forc 7 4 10.486410 1.799610 9.121176 -0.000013 0.000000 0.000604 0.000605 !forc 8 14 3.649766 5.398830 37.301711 0.000013 0.000000 -0.000604 0.000605 !forc 9 5 0.070518 1.799610 6.853013 0.000070 0.000000 0.000589 0.000593 !forc 10 15 -0.179147 5.398830 39.602598 -0.000070 0.000000 -0.000589 0.000593 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 41181 newldg = 13687 Ewald sum = 0.222349885467D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 2567) >> no id subroutine name time(sec) r(%) count no(2) 1 8 m_XC_cal_potential 0.03600 17.39 3 1 2 15 m_ES_Vnonlocal_W 0.03300 15.94 8 2 3 13 m_ES_WF_in_Rspace(1) 0.03200 15.46 42 3 4 11 betar_dot_Psi 0.02900 14.01 12 4 5 26 m_Force_term_drv_of_flmt 0.01600 7.73 1 5 6 10 modified_gram_schmidt 0.01500 7.25 4 6 7 16 evolve_WFs_in_subspace 0.01500 7.25 2 7 8 12 energy_eigen_values 0.01000 4.83 4 8 9 22 m_CD_softpart 0.00700 3.38 1 9 10 23 m_CD_hardpart 0.00100 0.48 1 10 Total cputime of ( 2567 )-th iteration 0.20700 / 554.997 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2568 59 2 1 ---- TOTAL ENERGY FOR 2568 -TH ITER= -78.605201297940 edel = -0.230048D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.042704739861 HA= 297.721507857884 XC= -23.849094304342 LO= -622.240342658926 NL= 17.370137600361 EW= 222.349885467222 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 2568) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06300 24.05 6 1 2 17 decide_correction_vector 0.05500 20.99 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 16.41 54 3 4 20 prepare_Hloc_phi 0.04000 15.27 6 4 5 15 m_ES_Vnonlocal_W 0.03800 14.50 8 5 6 8 m_XC_cal_potential 0.02400 9.16 2 6 7 11 betar_dot_Psi 0.02100 8.02 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.73 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.58 6 9 10 22 m_CD_softpart 0.00800 3.05 1 10 Total cputime of ( 2568 )-th iteration 0.26200 / 555.258 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2569 59 2 2 ---- TOTAL ENERGY FOR 2569 -TH ITER= -78.605201384129 edel = -0.861888D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.042607486405 HA= 297.713118103317 XC= -23.849061897499 LO= -622.232013934843 NL= 17.370263391269 EW= 222.349885467222 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2570 59 2 3 ---- TOTAL ENERGY FOR 2570 -TH ITER= -78.605201457880 edel = -0.737507D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042659606615 HA= 297.715032534781 XC= -23.849083775715 LO= -622.234005044318 NL= 17.370309753534 EW= 222.349885467222 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 2570) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 20.62 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02700 16.88 36 2 3 11 betar_dot_Psi 0.02700 16.88 10 3 4 8 m_XC_cal_potential 0.02400 15.00 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.38 2 5 6 10 modified_gram_schmidt 0.01300 8.12 2 6 7 22 m_CD_softpart 0.00700 4.38 1 7 8 12 energy_eigen_values 0.00500 3.12 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 2570 )-th iteration 0.16000 / 555.679 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2571 59 2 4 ---- TOTAL ENERGY FOR 2571 -TH ITER= -78.605201509754 edel = -0.518740D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042709206357 HA= 297.717346440319 XC= -23.849100992228 LO= -622.236374940213 NL= 17.370333308789 EW= 222.349885467222 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2572 59 2 5 ---- TOTAL ENERGY FOR 2572 -TH ITER= -78.605201543774 edel = -0.340196D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042787119617 HA= 297.721743951320 XC= -23.849129384167 LO= -622.240879236641 NL= 17.370390538876 EW= 222.349885467222 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2573 59 2 6 ---- TOTAL ENERGY FOR 2573 -TH ITER= -78.605201545641 edel = -0.186787D-08 : SOLVER = SUBMAT + RMM3 KI= 30.042784027490 HA= 297.721627785274 XC= -23.849127336287 LO= -622.240760916693 NL= 17.370389427352 EW= 222.349885467222 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1868D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.938241884120D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 2573 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.311795 5.398830 12.041410 -0.000115 0.000000 0.000931 0.000938 !forc 2 11 9.824381 1.799610 34.381477 0.000115 0.000000 -0.000931 0.000938 !forc 3 2 8.428790 5.398830 10.625993 -0.000101 0.000000 0.000765 0.000772 !forc 4 12 5.707386 1.799610 35.796894 0.000101 0.000000 -0.000765 0.000772 !forc 5 3 3.820031 1.799610 9.304241 0.000025 0.000000 0.000714 0.000715 !forc 6 13 10.316145 5.398830 37.118646 -0.000025 0.000000 -0.000714 0.000715 !forc 7 4 10.486363 1.799610 9.123292 -0.000046 0.000000 0.000611 0.000613 !forc 8 14 3.649813 5.398830 37.299595 0.000046 0.000000 -0.000611 0.000613 !forc 9 6 6.996943 1.799610 6.178035 0.000023 0.000000 0.000516 0.000516 !forc 10 16 7.139233 5.398830 40.244852 -0.000023 0.000000 -0.000516 0.000516 STRESS TENSOR KI 0.0041770675 -0.0000000000 0.0000086700 -0.0000000000 0.0041919069 -0.0000000000 0.0000086700 -0.0000000000 0.0042446355 STRESS TENSOR G1 -0.0004145767 0.0000000000 -0.0000044389 0.0000000000 -0.0004129100 -0.0000000000 -0.0000044389 -0.0000000000 -0.0004243755 STRESS TENSOR G2 0.0002937933 -0.0000000000 0.0000029459 -0.0000000000 0.0002936994 0.0000000000 0.0000029459 0.0000000000 0.0002996965 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014130683 0.0000000000 -0.0000000000 0.0000000000 -0.0014130683 -0.0000000000 0.0000000000 -0.0000000000 -0.0014130683 STRESS TENSOR XC -0.0015338517 0.0000000000 -0.0000014930 0.0000000000 -0.0015322790 -0.0000000000 -0.0000014930 -0.0000000000 -0.0015377473 STRESS TENSOR LO -0.1262548513 0.0000000000 0.0012635140 0.0000000000 -0.1281600074 -0.0000000000 0.0012635140 -0.0000000000 0.1219097217 STRESS TENSOR HA 0.0610079278 -0.0000000000 -0.0004501287 -0.0000000000 0.0618033959 0.0000000000 -0.0004501287 0.0000000000 -0.0603112502 STRESS TENSOR NL 0.0051140116 -0.0000000000 -0.0000517949 -0.0000000000 0.0051179761 -0.0000000000 -0.0000517949 -0.0000000000 0.0050847162 STRESS TENSOR EW 0.0574897747 -0.0000000000 -0.0007693191 -0.0000000000 0.0585802397 0.0000000000 -0.0007693191 0.0000000000 -0.0693926707 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000000786 -0.0000000000 -0.0000005517 0.0000000000 0.0000012321 0.0000000000 -0.0000005517 0.0000000000 -0.0000025949 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000000786 -0.0000000000 -0.0000005517 0.0000000000 0.0000012321 0.0000000000 -0.0000005517 0.0000000000 -0.0000025949 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.31179454 5.39883039 12.04140987 0.3046707 0.7500000 0.2594171 !ion 2 8.42878992 5.39883039 10.62599260 0.5934572 0.7500000 0.2291524 !ion 3 3.82003144 1.79961013 9.30424103 0.2696989 0.2500000 0.2004724 !ion 4 10.48636273 1.79961013 9.12329150 0.7376551 0.2500000 0.1969069 !ion 5 0.07076237 1.79961013 6.85507471 0.0060929 0.2500000 0.1475661 !ion 6 6.99694323 1.79961013 6.17803457 0.4922094 0.2500000 0.1333346 !ion 7 0.00574799 5.39883039 4.20492872 0.0010938 0.7500000 0.0905157 !ion 8 7.13849404 5.39883039 3.60130476 0.5017235 0.7500000 0.0778748 !ion 9 3.37482960 5.39883039 1.28978081 0.2371295 0.7500000 0.0279308 !ion 10 10.88458256 5.39883039 1.27383993 0.7643221 0.7500000 0.0279590 !ion 11 9.82438147 1.79961013 34.38147681 0.6953293 0.2500000 0.7405829 !ion 12 5.70738609 1.79961013 35.79689408 0.4065428 0.2500000 0.7708476 !ion 13 10.31614457 5.39883039 37.11864565 0.7303011 0.7500000 0.7995276 !ion 14 3.64981328 5.39883039 37.29959518 0.2623449 0.7500000 0.8030931 !ion 15 -0.17939132 5.39883039 39.60053696 -0.0060929 0.7500000 0.8524339 !ion 16 7.13923278 5.39883039 40.24485210 0.5077906 0.7500000 0.8666654 !ion 17 -0.11437695 1.79961013 42.25068295 -0.0010938 0.2500000 0.9094843 !ion 18 6.99768197 1.79961013 42.82158192 0.4982765 0.2500000 0.9221252 !ion 19 10.76134641 1.79961013 45.13310587 0.7628705 0.2500000 0.9720692 !ion 20 3.25159345 1.79961013 45.14904675 0.2356779 0.2500000 0.9720410 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05223970 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.003166 0.014076 0.021066 0.068227 0.079546 0.096060 ik = 2 0.026999 0.039969 0.046575 0.095974 0.097322 0.127289 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.03500 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02600 36 3 4 11 betar_dot_Psi 0.02500 10 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01500 2 6 7 10 modified_gram_schmidt 0.01300 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00400 2 9 10 23 m_CD_hardpart 0.00100 1 10 11 30 m_CD_wd_chgq 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.304671 0.750000 0.259417 4.3118 5.3988 12.0414 1 1 1 !** 2 0.593457 0.750000 0.229152 8.4288 5.3988 10.6260 1 1 1 !** 3 0.269699 0.250000 0.200472 3.8200 1.7996 9.3042 1 1 1 !** 4 0.737655 0.250000 0.196907 10.4864 1.7996 9.1233 1 1 1 !** 5 0.006093 0.250000 0.147566 0.0708 1.7996 6.8551 1 1 1 !** 6 0.492209 0.250000 0.133335 6.9969 1.7996 6.1780 1 1 1 !** 7 0.001094 0.750000 0.090516 0.0057 5.3988 4.2049 1 1 1 !** 8 0.501724 0.750000 0.077875 7.1385 5.3988 3.6013 1 1 1 !** 9 0.237130 0.750000 0.027931 3.3748 5.3988 1.2898 1 1 1 !** 10 0.764322 0.750000 0.027959 10.8846 5.3988 1.2738 1 1 1 !** 11 0.695329 0.250000 0.740583 9.8244 1.7996 34.3815 1 1 1 !** 12 0.406543 0.250000 0.770848 5.7074 1.7996 35.7969 1 1 1 !** 13 0.730301 0.750000 0.799528 10.3161 5.3988 37.1186 1 1 1 !** 14 0.262345 0.750000 0.803093 3.6498 5.3988 37.2996 1 1 1 !** 15 -0.006093 0.750000 0.852434 -0.1794 5.3988 39.6005 1 1 1 !** 16 0.507791 0.750000 0.866665 7.1392 5.3988 40.2449 1 1 1 !** 17 -0.001094 0.250000 0.909484 -0.1144 1.7996 42.2507 1 1 1 !** 18 0.498276 0.250000 0.922125 6.9977 1.7996 42.8216 1 1 1 !** 19 0.762870 0.250000 0.972069 10.7613 1.7996 45.1331 1 1 1 !** 20 0.235678 0.250000 0.972041 3.2516 1.7996 45.1490 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2448049622 -0.0000000000 -0.0327249880 b_vector -0.0000000000 7.1984405208 -0.0000000000 c_vector -0.1086289538 0.0000000000 46.4556116674 -- stress tensor obtained from iteration_unit_cell 59 -- 0.0000000786 -0.0000000000 -0.0000005517 0.0000000000 0.0000012321 0.0000000000 -0.0000005517 0.0000000000 -0.0000025949 -- current cps and pos -- 4.3117945406 5.3988303906 12.0414098692 0.3046707035 0.7500000000 0.2594171034 8.4287899166 5.3988303906 10.6259926015 0.5934572303 0.7500000000 0.2291523693 3.8200314419 1.7996101302 9.3042410344 0.2696989223 0.2500000000 0.2004723777 10.4863627303 1.7996101302 9.1232915032 0.7376550645 0.2500000000 0.1969069167 0.0707623668 1.7996101302 6.8550747103 0.0060929103 0.2500000000 0.1475661143 6.9969432303 1.7996101302 6.1780345747 0.4922094231 0.2500000000 0.1333346371 0.0057479950 5.3988303906 4.2049287224 0.0010937760 0.7500000000 0.0905157497 7.1384940380 5.3988303906 3.6013047582 0.5017235069 0.7500000000 0.0778748471 3.3748295995 5.3988303906 1.2897808095 0.2371295148 0.7500000000 0.0279307671 10.8845825600 5.3988303906 1.2738399261 0.7643221333 0.7500000000 0.0279589981 9.8243814679 1.7996101302 34.3814768103 0.6953292965 0.2500000000 0.7405828966 5.7073860918 1.7996101302 35.7968940780 0.4065427697 0.2500000000 0.7708476307 10.3161445665 5.3988303906 37.1186456451 0.7303010777 0.7500000000 0.7995276223 3.6498132782 5.3988303906 37.2995951762 0.2623449355 0.7500000000 0.8030930833 -0.1793913205 5.3988303906 39.6005369572 -0.0060929103 0.7500000000 0.8524338857 7.1392327782 5.3988303906 40.2448521047 0.5077905769 0.7500000000 0.8666653629 -0.1143769487 1.7996101302 42.2506829450 -0.0010937760 0.2500000000 0.9094842503 6.9976819705 1.7996101302 42.8215819213 0.4982764931 0.2500000000 0.9221251529 10.7613464090 1.7996101302 45.1331058700 0.7628704852 0.2500000000 0.9720692329 3.2515934485 1.7996101302 45.1490467533 0.2356778667 0.2500000000 0.9720410019 -- max. stress : 0.0000025949 -- -- force acting on the unit cell -- a_vector 0.0000011370 -0.0000000000 -0.0000077738 b_vector 0.0000000000 0.0000088695 0.0000000000 c_vector -0.0000256377 0.0000000000 -0.0001204881 !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0010825862 -0.0000000000 0.0012582313 b_vector -0.0000000000 -0.0015936607 0.0000000000 c_vector 0.0040866491 0.0000000000 -0.0052955435 max: 0.0052955435 -- new lattice -- a_vector 14.2458875484 -0.0000000000 -0.0314667566 b_vector -0.0000000000 7.1968468600 -0.0000000000 c_vector -0.1045423047 0.0000000000 46.4503161239 -- new cps and pos -- 4.3131845195 5.3976351450 12.0404194609 0.3046707035 0.7500000000 0.2594171034 8.4303688506 5.3976351450 10.6255258216 0.5934572303 0.7500000000 0.2291523693 3.8211426745 1.7992117150 9.3035187678 0.2696989223 0.2500000000 0.2004723777 10.4879659949 1.7992117150 9.1231769148 0.7376550645 0.2500000000 0.1969069167 0.0713720138 1.7992117150 6.8543009338 0.0060929103 0.2500000000 0.1475661143 6.9980209813 1.7992117150 6.1779478087 0.4922094231 0.2500000000 0.1333346371 0.0061190852 5.3976351450 4.2044507686 0.0010937760 0.7500000000 0.0905157497 7.1393554441 5.3976351450 3.6015236528 0.5017235069 0.7500000000 0.0778748471 3.3752004559 5.3976351450 1.2899312647 0.2371295148 0.7500000000 0.0279307671 10.8855242632 5.3976351450 1.2746535621 0.7643221333 0.7500000000 0.0279589981 9.8281607242 1.7992117150 34.3784299064 0.6953292965 0.2500000000 0.7405828966 5.7109763932 1.7992117150 35.7933235457 0.4065427697 0.2500000000 0.7708476307 10.3202025692 5.3976351450 37.1153305995 0.7303010777 0.7500000000 0.7995276223 3.6533792488 5.3976351450 37.2956724525 0.2623449355 0.7500000000 0.8030930833 -0.1759143185 5.3976351450 39.5960151902 -0.0060929103 0.7500000000 0.8524338857 7.1433242624 5.3976351450 40.2409015586 0.5077905769 0.7500000000 0.8666653629 -0.1106613899 1.7992117150 42.2458653554 -0.0010937760 0.2500000000 0.9094842503 7.0019897996 1.7992117150 42.8173257145 0.4982764931 0.2500000000 0.9221251529 10.7661447879 1.7992117150 45.1289181026 0.7628704852 0.2500000000 0.9720692329 3.2558209805 1.7992117150 45.1441958052 0.2356778667 0.2500000000 0.9720410019 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4411 0.0000 0.0003 14.2459 -0.0000 -0.1045 0.0000 0.8730 0.0000 -0.0000 7.1968 0.0000 0.0010 -0.0000 0.1353 -0.0315 -0.0000 46.4503 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.24592 a2= 7.19685 a3= 46.45043 a.u. a = 90.00000 b = 90.25551 g = 90.00000 deg. axis angle 18.87194 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4411 0.0000 0.0003 14.2459 -0.0000 -0.1045 0.0000 0.8730 0.0000 -0.0000 7.1968 0.0000 0.0010 -0.0000 0.1353 -0.0315 -0.0000 46.4503 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.313184520 5.397635145 12.040419461 0.000000000 2 8.430368851 5.397635145 10.625525822 0.000000000 3 3.821142675 1.799211715 9.303518768 0.000000000 4 10.487965995 1.799211715 9.123176915 0.000000000 5 0.071372014 1.799211715 6.854300934 0.000000000 6 6.998020981 1.799211715 6.177947809 0.000000000 7 0.006119085 5.397635145 4.204450769 0.000000000 8 7.139355444 5.397635145 3.601523653 0.000000000 9 3.375200456 5.397635145 1.289931265 0.000000000 10 10.885524263 5.397635145 1.274653562 0.000000000 11 9.828160724 1.799211715 34.378429906 0.000000000 12 5.710976393 1.799211715 35.793323546 0.000000000 13 10.320202569 5.397635145 37.115330599 0.000000000 14 3.653379249 5.397635145 37.295672452 0.000000000 15 -0.175914318 5.397635145 39.596015190 0.000000000 16 7.143324262 5.397635145 40.240901559 0.000000000 17 -0.110661390 1.799211715 42.245865355 0.000000000 18 7.001989800 1.799211715 42.817325715 0.000000000 19 10.766144788 1.799211715 45.128918103 0.000000000 20 3.255820981 1.799211715 45.144195805 0.000000000 === Symmetrized internal coordinates === 1 0.304670704 0.750000000 0.259417103 2 0.593457230 0.750000000 0.229152369 3 0.269698922 0.250000000 0.200472378 4 0.737655064 0.250000000 0.196906917 5 0.006092910 0.250000000 0.147566114 6 0.492209423 0.250000000 0.133334637 7 0.001093776 0.750000000 0.090515750 8 0.501723507 0.750000000 0.077874847 9 0.237129515 0.750000000 0.027930767 10 0.764322133 0.750000000 0.027958998 11 0.695329296 0.250000000 0.740582897 12 0.406542770 0.250000000 0.770847631 13 0.730301078 0.750000000 0.799527622 14 0.262344936 0.750000000 0.803093083 15 -0.006092910 0.750000000 0.852433886 16 0.507790577 0.750000000 0.866665363 17 -0.001093776 0.250000000 0.909484250 18 0.498276493 0.250000000 0.922125153 19 0.762870485 0.250000000 0.972069233 20 0.235677867 0.250000000 0.972041002 === Lattice parameters === a ,b ,c = 14.24592230 7.19684686 46.45043377 Bohr alpha,beta,gamma = 90.00000000 90.25550765 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 3.5984 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 3.5984 -0.0000 -1.0000 -0.0000 0.5000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 60 KNXP,KNYP,KNZP = 19 10 60 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 60 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5175 41175 41175 !pwBS kgp_reduced = 41175 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 41175 !kgp = 41175 !kgp_reduced = 41175 !|| ista_kngp, iend_kngp = 1, 2059, mp_kngp = 2059, kngp = 41175 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 631 n_rGpv = 19 10 60 mmdim = 38 20 120 !pwBS: g_list size = 38 20 120 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 72253760 80136832 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 78136256 53172224 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1101 -0.3274 0.0674 -0.2500 -0.3750 0.5000 0.5000 2 -0.1101 -0.1091 0.0674 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5175 5175 6409 !# JJT(=sum(iba)) = 10304 MEAN GRV = 3.99970609 !# pwbs kg_gamma = 0 ! iba( 1) = 5129, nbase( 5129, 1) = 6409 ! iba( 2) = 5175, nbase( 5175, 2) = 5813 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2059, mp_kgpm = 2059, kgpm = 41175 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5129 <> !|| ik = 2 iba( 2) = 5175 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002004894340 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2004894340D-02 alf = 2.166667 aamin = 13.000000 ! kg = 41175 newldg = 13687 Ewald sum = 0.222353831573D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.87500 1 1 2 8 m_XC_cal_potential 0.08700 4 2 3 15 m_ES_Vnonlocal_W 0.03500 8 3 4 11 betar_dot_Psi 0.03200 12 4 5 13 m_ES_WF_in_Rspace(1) 0.02900 42 5 6 2 m_PP_vanderbilt_type 0.01600 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 16 evolve_WFs_in_subspace 0.01500 2 8 9 10 modified_gram_schmidt 0.01500 4 9 10 4 m_PP_local_part 0.01100 1 10 11 12 energy_eigen_values 0.00900 4 11 12 22 m_CD_softpart 0.00700 1 12 13 23 m_CD_hardpart 0.00100 1 13 14 6 m_IS_structure_factor 0.00100 1 14 15 30 m_CD_wd_chgq 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 2574 60 1 1 ---- TOTAL ENERGY FOR 2574 -TH ITER= -47.732930317921 edel = 0.308723D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.316824743350 HA= 222.944265068023 XC= -21.859815073176 LO= -539.626806308864 NL= 17.138769680200 EW= 222.353831572547 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 821, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 2574) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.22 6 1 2 17 decide_correction_vector 0.05600 21.46 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 16.48 54 3 4 15 m_ES_Vnonlocal_W 0.04100 15.71 8 4 5 20 prepare_Hloc_phi 0.04100 15.71 6 5 6 11 betar_dot_Psi 0.03000 11.49 10 6 7 8 m_XC_cal_potential 0.02300 8.81 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.36 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00800 3.07 6 9 10 22 m_CD_softpart 0.00700 2.68 1 10 Total cputime of ( 2574 )-th iteration 0.26100 / 557.501 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2575 60 1 2 ---- TOTAL ENERGY FOR 2575 -TH ITER= -76.103473722753 edel = -0.283705D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.630001788626 HA= 314.259183677424 XC= -24.201529453641 LO= -641.852271327860 NL= 20.707310020151 EW= 222.353831572547 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 33, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2576 60 1 3 ---- TOTAL ENERGY FOR 2576 -TH ITER= -77.731900377403 edel = -0.162843D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.656744660984 HA= 315.035840745617 XC= -24.366366974003 LO= -642.089174020042 NL= 19.677223637495 EW= 222.353831572547 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2577 60 1 4 ---- TOTAL ENERGY FOR 2577 -TH ITER= -78.151646358372 edel = -0.419746D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.220029812136 HA= 313.004162133575 XC= -24.274542810618 LO= -639.386916816385 NL= 18.931789750373 EW= 222.353831572547 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 2577) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06400 23.70 6 1 2 17 decide_correction_vector 0.05900 21.85 6 2 3 15 m_ES_Vnonlocal_W 0.04300 15.93 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04200 15.56 54 4 5 20 prepare_Hloc_phi 0.03900 14.44 6 5 6 11 betar_dot_Psi 0.03300 12.22 10 6 7 8 m_XC_cal_potential 0.02400 8.89 2 7 8 16 evolve_WFs_in_subspace 0.01200 4.44 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00900 3.33 6 9 10 22 m_CD_softpart 0.00700 2.59 1 10 Total cputime of ( 2577 )-th iteration 0.27000 / 558.294 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2578 60 1 5 ---- TOTAL ENERGY FOR 2578 -TH ITER= -78.417589666718 edel = -0.265943D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.310706968000 HA= 308.575784314836 XC= -23.953102501136 LO= -633.328842577725 NL= 17.624032556760 EW= 222.353831572547 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 2578) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.22 6 1 2 17 decide_correction_vector 0.05600 21.46 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 16.48 54 3 4 15 m_ES_Vnonlocal_W 0.04200 16.09 8 4 5 20 prepare_Hloc_phi 0.03900 14.94 6 5 6 11 betar_dot_Psi 0.03100 11.88 10 6 7 8 m_XC_cal_potential 0.02400 9.20 2 7 8 16 evolve_WFs_in_subspace 0.01300 4.98 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00800 3.07 6 9 10 22 m_CD_softpart 0.00800 3.07 1 10 Total cputime of ( 2578 )-th iteration 0.26100 / 558.556 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2579 60 1 6 ---- TOTAL ENERGY FOR 2579 -TH ITER= -78.453759586510 edel = -0.361699D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.355052068627 HA= 307.842138146691 XC= -23.967263255971 LO= -632.667881946541 NL= 17.630363828139 EW= 222.353831572547 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2580 60 1 7 ---- TOTAL ENERGY FOR 2580 -TH ITER= -78.527052978080 edel = -0.732934D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.309411665146 HA= 305.083365619355 XC= -23.951895159157 LO= -629.814202994193 NL= 17.492436318223 EW= 222.353831572547 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2581 60 1 8 ---- TOTAL ENERGY FOR 2581 -TH ITER= -78.543975083150 edel = -0.169221D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.263242784129 HA= 304.268804777785 XC= -23.934950510622 LO= -628.943530108794 NL= 17.448626401806 EW= 222.353831572547 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2582 60 1 9 ---- TOTAL ENERGY FOR 2582 -TH ITER= -78.575441987166 edel = -0.314669D-01 : SOLVER = SUBMAT + RMM3 KI= 30.185236235727 HA= 302.217110989683 XC= -23.904175491325 LO= -626.856120820952 NL= 17.428675527154 EW= 222.353831572547 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 937, (node 0) = 0 << CPU Time Consumption -- TOP 8 Subroutines ( 2582) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04200 26.25 8 1 2 11 betar_dot_Psi 0.03000 18.75 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02500 15.63 36 3 4 8 m_XC_cal_potential 0.02300 14.37 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.12 2 5 6 22 m_CD_softpart 0.00700 4.38 1 6 7 12 energy_eigen_values 0.00500 3.12 2 7 8 10 modified_gram_schmidt 0.00200 1.25 2 8 Total cputime of ( 2582 )-th iteration 0.16000 / 559.503 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2583 60 1 10 ---- TOTAL ENERGY FOR 2583 -TH ITER= -78.588139352860 edel = -0.126974D-01 : SOLVER = SUBMAT + RMM3 KI= 30.149347749070 HA= 300.970944848635 XC= -23.891056955401 LO= -625.587228284558 NL= 17.416021716847 EW= 222.353831572547 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 932, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2584 60 1 11 ---- TOTAL ENERGY FOR 2584 -TH ITER= -78.594846822562 edel = -0.670747D-02 : SOLVER = SUBMAT + RMM3 KI= 30.137534962091 HA= 300.348471482438 XC= -23.886659883663 LO= -624.954554606281 NL= 17.406529650307 EW= 222.353831572547 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3852, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2585 60 1 12 ---- TOTAL ENERGY FOR 2585 -TH ITER= -78.599334293672 edel = -0.448747D-02 : SOLVER = SUBMAT + RMM3 KI= 30.117149162951 HA= 299.063761368700 XC= -23.878501143635 LO= -623.653790641671 NL= 17.398215387437 EW= 222.353831572547 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4315, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2586 60 1 13 ---- TOTAL ENERGY FOR 2586 -TH ITER= -78.603994371333 edel = -0.466008D-02 : SOLVER = SUBMAT + RMM3 KI= 30.089432116478 HA= 298.190381665635 XC= -23.866374232489 LO= -622.768296690592 NL= 17.397031197088 EW= 222.353831572547 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4414, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2587 60 1 14 ---- TOTAL ENERGY FOR 2587 -TH ITER= -78.603915385302 edel = 0.789860D-04 : SOLVER = SUBMAT + RMM3 KI= 30.066975906161 HA= 297.733050661804 XC= -23.856533031268 LO= -622.289656415669 NL= 17.388415921123 EW= 222.353831572547 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2870, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2588 60 1 15 ---- TOTAL ENERGY FOR 2588 -TH ITER= -78.604678925963 edel = -0.763541D-03 : SOLVER = SUBMAT + RMM3 KI= 30.066433471380 HA= 298.219144698112 XC= -23.857977207139 LO= -622.764818730169 NL= 17.378707269306 EW= 222.353831572547 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2444, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2589 60 1 16 ---- TOTAL ENERGY FOR 2589 -TH ITER= -78.604574204494 edel = 0.104721D-03 : SOLVER = SUBMAT + RMM3 KI= 30.059617918462 HA= 298.229268456218 XC= -23.855733098086 LO= -622.765435400560 NL= 17.373876346926 EW= 222.353831572547 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 353, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2590 60 1 17 ---- TOTAL ENERGY FOR 2590 -TH ITER= -78.604900197200 edel = -0.325993D-03 : SOLVER = SUBMAT + RMM3 KI= 30.056815908508 HA= 298.140630032360 XC= -23.854915664277 LO= -622.676896812083 NL= 17.375634765745 EW= 222.353831572547 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2591 60 1 18 ---- TOTAL ENERGY FOR 2591 -TH ITER= -78.605109295706 edel = -0.209099D-03 : SOLVER = SUBMAT + RMM3 KI= 30.047397900903 HA= 297.894854962913 XC= -23.851285816671 LO= -622.420570704931 NL= 17.370662789534 EW= 222.353831572547 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2592 60 1 19 ---- TOTAL ENERGY FOR 2592 -TH ITER= -78.605157687601 edel = -0.483919D-04 : SOLVER = SUBMAT + RMM3 KI= 30.047224263851 HA= 297.815746790088 XC= -23.851047749265 LO= -622.342752766108 NL= 17.371840201286 EW= 222.353831572547 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2593 60 1 20 ---- TOTAL ENERGY FOR 2593 -TH ITER= -78.605172985475 edel = -0.152979D-04 : SOLVER = SUBMAT + RMM3 KI= 30.044869842977 HA= 297.685450613172 XC= -23.849994878895 LO= -622.209823416061 NL= 17.370493280786 EW= 222.353831572547 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2594 60 1 21 ---- TOTAL ENERGY FOR 2594 -TH ITER= -78.605176796413 edel = -0.381094D-05 : SOLVER = SUBMAT + RMM3 KI= 30.045697870683 HA= 297.696486653106 XC= -23.850376684586 LO= -622.222003893969 NL= 17.371187685805 EW= 222.353831572547 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2595 60 1 22 ---- TOTAL ENERGY FOR 2595 -TH ITER= -78.605179646996 edel = -0.285058D-05 : SOLVER = SUBMAT + RMM3 KI= 30.046110809889 HA= 297.706299575733 XC= -23.850505388885 LO= -622.232404362421 NL= 17.371488146142 EW= 222.353831572547 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2596 60 1 23 ---- TOTAL ENERGY FOR 2596 -TH ITER= -78.605180826258 edel = -0.117926D-05 : SOLVER = SUBMAT + RMM3 KI= 30.046267718348 HA= 297.713175058004 XC= -23.850568313078 LO= -622.239378082538 NL= 17.371491220460 EW= 222.353831572547 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2597 60 1 24 ---- TOTAL ENERGY FOR 2597 -TH ITER= -78.605181213955 edel = -0.387697D-06 : SOLVER = SUBMAT + RMM3 KI= 30.046442976216 HA= 297.742142936462 XC= -23.850632683938 LO= -622.268340129470 NL= 17.371374114230 EW= 222.353831572547 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2598 60 1 25 ---- TOTAL ENERGY FOR 2598 -TH ITER= -78.605181705230 edel = -0.491275D-06 : SOLVER = SUBMAT + RMM3 KI= 30.046249115501 HA= 297.734348981990 XC= -23.850554977438 LO= -622.260352610244 NL= 17.371296212415 EW= 222.353831572547 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2599 60 1 26 ---- TOTAL ENERGY FOR 2599 -TH ITER= -78.605181851995 edel = -0.146765D-06 : SOLVER = SUBMAT + RMM3 KI= 30.046011492078 HA= 297.725480800385 XC= -23.850463988125 LO= -622.251237894517 NL= 17.371196165638 EW= 222.353831572547 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2600 60 1 27 ---- TOTAL ENERGY FOR 2600 -TH ITER= -78.605181901885 edel = -0.498897D-07 : SOLVER = SUBMAT + RMM3 KI= 30.046075347070 HA= 297.730716293698 XC= -23.850485864384 LO= -622.256563720945 NL= 17.371244470131 EW= 222.353831572547 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2601 60 1 28 ---- TOTAL ENERGY FOR 2601 -TH ITER= -78.605181938643 edel = -0.367580D-07 : SOLVER = SUBMAT + RMM3 KI= 30.046120630648 HA= 297.730475055939 XC= -23.850503278651 LO= -622.256382434751 NL= 17.371276515626 EW= 222.353831572547 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2602 60 1 29 ---- TOTAL ENERGY FOR 2602 -TH ITER= -78.605181950139 edel = -0.114964D-07 : SOLVER = SUBMAT + RMM3 KI= 30.046120183649 HA= 297.729564370238 XC= -23.850502850487 LO= -622.255472581296 NL= 17.371277355210 EW= 222.353831572547 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2603 60 1 30 ---- TOTAL ENERGY FOR 2603 -TH ITER= -78.605181970016 edel = -0.198768D-07 : SOLVER = SUBMAT + RMM3 KI= 30.046087313056 HA= 297.727984085735 XC= -23.850489699111 LO= -622.253866121617 NL= 17.371270879375 EW= 222.353831572547 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2604 60 1 31 ---- TOTAL ENERGY FOR 2604 -TH ITER= -78.605181973782 edel = -0.376565D-08 : SOLVER = SUBMAT + RMM3 KI= 30.046092972953 HA= 297.728422490580 XC= -23.850491700787 LO= -622.254310254771 NL= 17.371272945696 EW= 222.353831572547 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2605 60 1 32 ---- TOTAL ENERGY FOR 2605 -TH ITER= -78.605181976027 edel = -0.224593D-08 : SOLVER = SUBMAT + RMM3 KI= 30.046090457351 HA= 297.727875521315 XC= -23.850490921922 LO= -622.253759481549 NL= 17.371270876229 EW= 222.353831572547 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2606 60 1 33 ---- TOTAL ENERGY FOR 2606 -TH ITER= -78.605181977200 edel = -0.117278D-08 : SOLVER = SUBMAT + RMM3 KI= 30.046083603495 HA= 297.727740202229 XC= -23.850488104502 LO= -622.253616997003 NL= 17.371267746035 EW= 222.353831572547 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1173D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.989744419527D-03 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 2606 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.313185 5.397635 12.040419 -0.000120 0.000000 0.000982 0.000990 !forc 2 11 9.828161 1.799212 34.378430 0.000120 0.000000 -0.000982 0.000990 !forc 3 2 8.430369 5.397635 10.625526 -0.000156 0.000000 0.000796 0.000812 !forc 4 12 5.710976 1.799212 35.793324 0.000156 0.000000 -0.000796 0.000812 !forc 5 3 3.821143 1.799212 9.303519 -0.000018 0.000000 0.000696 0.000697 !forc 6 13 10.320203 5.397635 37.115331 0.000018 0.000000 -0.000696 0.000697 !forc 7 4 10.487966 1.799212 9.123177 -0.000020 0.000000 0.000594 0.000594 !forc 8 14 3.653379 5.397635 37.295672 0.000020 0.000000 -0.000594 0.000594 !forc 9 5 0.071372 1.799212 6.854301 0.000070 0.000000 0.000571 0.000576 !forc 10 15 -0.175914 5.397635 39.596015 -0.000070 0.000000 -0.000571 0.000576 STRESS TENSOR KI 0.0041782681 0.0000000000 0.0000085267 0.0000000000 0.0041937599 0.0000000000 0.0000085267 0.0000000000 0.0042462351 STRESS TENSOR G1 -0.0004146671 -0.0000000000 -0.0000044393 -0.0000000000 -0.0004129897 -0.0000000000 -0.0000044393 -0.0000000000 -0.0004244682 STRESS TENSOR G2 0.0002938634 0.0000000000 0.0000029467 0.0000000000 0.0002937608 0.0000000000 0.0000029467 0.0000000000 0.0002997670 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014135329 -0.0000000000 0.0000000000 -0.0000000000 -0.0014135329 -0.0000000000 0.0000000000 -0.0000000000 -0.0014135329 STRESS TENSOR XC -0.0015343366 -0.0000000000 -0.0000014926 -0.0000000000 -0.0015327618 -0.0000000000 -0.0000014926 -0.0000000000 -0.0015382341 STRESS TENSOR LO -0.1262884583 -0.0000000000 0.0012428774 -0.0000000000 -0.1281990029 -0.0000000000 0.0012428774 -0.0000000000 0.1219453374 STRESS TENSOR HA 0.0610244553 0.0000000000 -0.0004397033 0.0000000000 0.0618212751 0.0000000000 -0.0004397033 0.0000000000 -0.0603284364 STRESS TENSOR NL 0.0051154456 0.0000000000 -0.0000519154 0.0000000000 0.0051199303 0.0000000000 -0.0000519154 0.0000000000 0.0050863215 STRESS TENSOR EW 0.0575046231 0.0000000000 -0.0007591078 0.0000000000 0.0585990185 0.0000000000 -0.0007591078 0.0000000000 -0.0694133777 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000000028 0.0000000000 -0.0000008149 0.0000000000 0.0000022191 -0.0000000000 -0.0000008149 -0.0000000000 -0.0000021541 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000000028 0.0000000000 -0.0000008149 0.0000000000 0.0000022191 -0.0000000000 -0.0000008149 -0.0000000000 -0.0000021541 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.31318452 5.39763515 12.04041946 0.3046707 0.7500000 0.2594171 !ion 2 8.43036885 5.39763515 10.62552582 0.5934572 0.7500000 0.2291524 !ion 3 3.82114267 1.79921172 9.30351877 0.2696989 0.2500000 0.2004724 !ion 4 10.48796599 1.79921172 9.12317691 0.7376551 0.2500000 0.1969069 !ion 5 0.07137201 1.79921172 6.85430093 0.0060929 0.2500000 0.1475661 !ion 6 6.99802098 1.79921172 6.17794781 0.4922094 0.2500000 0.1333346 !ion 7 0.00611909 5.39763515 4.20445077 0.0010938 0.7500000 0.0905157 !ion 8 7.13935544 5.39763515 3.60152365 0.5017235 0.7500000 0.0778748 !ion 9 3.37520046 5.39763515 1.28993126 0.2371295 0.7500000 0.0279308 !ion 10 10.88552426 5.39763515 1.27465356 0.7643221 0.7500000 0.0279590 !ion 11 9.82816072 1.79921172 34.37842991 0.6953293 0.2500000 0.7405829 !ion 12 5.71097639 1.79921172 35.79332355 0.4065428 0.2500000 0.7708476 !ion 13 10.32020257 5.39763515 37.11533060 0.7303011 0.7500000 0.7995276 !ion 14 3.65337925 5.39763515 37.29567245 0.2623449 0.7500000 0.8030931 !ion 15 -0.17591432 5.39763515 39.59601519 -0.0060929 0.7500000 0.8524339 !ion 16 7.14332426 5.39763515 40.24090156 0.5077906 0.7500000 0.8666654 !ion 17 -0.11066139 1.79921172 42.24586536 -0.0010938 0.2500000 0.9094843 !ion 18 7.00198980 1.79921172 42.81732571 0.4982765 0.2500000 0.9221252 !ion 19 10.76614479 1.79921172 45.12891810 0.7628705 0.2500000 0.9720692 !ion 20 3.25582098 1.79921172 45.14419581 0.2356779 0.2500000 0.9720410 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05310583 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.003202 0.014147 0.021132 0.068269 0.079584 0.096120 ik = 2 0.027054 0.040045 0.046646 0.096053 0.097409 0.127489 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.04200 8 2 3 11 betar_dot_Psi 0.03100 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02700 36 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01300 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00500 2 8 9 10 modified_gram_schmidt 0.00200 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 28 m_Force_term_Elocal_and_Epc 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.304671 0.750000 0.259417 4.3132 5.3976 12.0404 1 1 1 !** 2 0.593457 0.750000 0.229152 8.4304 5.3976 10.6255 1 1 1 !** 3 0.269699 0.250000 0.200472 3.8211 1.7992 9.3035 1 1 1 !** 4 0.737655 0.250000 0.196907 10.4880 1.7992 9.1232 1 1 1 !** 5 0.006093 0.250000 0.147566 0.0714 1.7992 6.8543 1 1 1 !** 6 0.492209 0.250000 0.133335 6.9980 1.7992 6.1779 1 1 1 !** 7 0.001094 0.750000 0.090516 0.0061 5.3976 4.2045 1 1 1 !** 8 0.501724 0.750000 0.077875 7.1394 5.3976 3.6015 1 1 1 !** 9 0.237130 0.750000 0.027931 3.3752 5.3976 1.2899 1 1 1 !** 10 0.764322 0.750000 0.027959 10.8855 5.3976 1.2747 1 1 1 !** 11 0.695329 0.250000 0.740583 9.8282 1.7992 34.3784 1 1 1 !** 12 0.406543 0.250000 0.770848 5.7110 1.7992 35.7933 1 1 1 !** 13 0.730301 0.750000 0.799528 10.3202 5.3976 37.1153 1 1 1 !** 14 0.262345 0.750000 0.803093 3.6534 5.3976 37.2957 1 1 1 !** 15 -0.006093 0.750000 0.852434 -0.1759 5.3976 39.5960 1 1 1 !** 16 0.507791 0.750000 0.866665 7.1433 5.3976 40.2409 1 1 1 !** 17 -0.001094 0.250000 0.909484 -0.1107 1.7992 42.2459 1 1 1 !** 18 0.498276 0.250000 0.922125 7.0020 1.7992 42.8173 1 1 1 !** 19 0.762870 0.250000 0.972069 10.7661 1.7992 45.1289 1 1 1 !** 20 0.235678 0.250000 0.972041 3.2558 1.7992 45.1442 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2458875484 -0.0000000000 -0.0314667566 b_vector -0.0000000000 7.1968468600 -0.0000000000 c_vector -0.1045423047 0.0000000000 46.4503161239 -- stress tensor obtained from iteration_unit_cell 60 -- -0.0000000028 0.0000000000 -0.0000008149 0.0000000000 0.0000022191 -0.0000000000 -0.0000008149 -0.0000000000 -0.0000021541 -- current cps and pos -- 4.3131845195 5.3976351450 12.0404194609 0.3046707035 0.7500000000 0.2594171034 8.4303688506 5.3976351450 10.6255258216 0.5934572303 0.7500000000 0.2291523693 3.8211426745 1.7992117150 9.3035187678 0.2696989223 0.2500000000 0.2004723777 10.4879659949 1.7992117150 9.1231769148 0.7376550645 0.2500000000 0.1969069167 0.0713720138 1.7992117150 6.8543009338 0.0060929103 0.2500000000 0.1475661143 6.9980209813 1.7992117150 6.1779478087 0.4922094231 0.2500000000 0.1333346371 0.0061190852 5.3976351450 4.2044507686 0.0010937760 0.7500000000 0.0905157497 7.1393554441 5.3976351450 3.6015236528 0.5017235069 0.7500000000 0.0778748471 3.3752004559 5.3976351450 1.2899312647 0.2371295148 0.7500000000 0.0279307671 10.8855242632 5.3976351450 1.2746535621 0.7643221333 0.7500000000 0.0279589981 9.8281607242 1.7992117150 34.3784299064 0.6953292965 0.2500000000 0.7405828966 5.7109763932 1.7992117150 35.7933235457 0.4065427697 0.2500000000 0.7708476307 10.3202025692 5.3976351450 37.1153305995 0.7303010777 0.7500000000 0.7995276223 3.6533792488 5.3976351450 37.2956724525 0.2623449355 0.7500000000 0.8030930833 -0.1759143185 5.3976351450 39.5960151902 -0.0060929103 0.7500000000 0.8524338857 7.1433242624 5.3976351450 40.2409015586 0.5077905769 0.7500000000 0.8666653629 -0.1106613899 1.7992117150 42.2458653554 -0.0010937760 0.2500000000 0.9094842503 7.0019897996 1.7992117150 42.8173257145 0.4982764931 0.2500000000 0.9221251529 10.7661447879 1.7992117150 45.1289181026 0.7628704852 0.2500000000 0.9720692329 3.2558209805 1.7992117150 45.1441958052 0.2356778667 0.2500000000 0.9720410019 -- max. stress : 0.0000022191 -- -- force acting on the unit cell -- a_vector -0.0000000145 -0.0000000000 -0.0000115416 b_vector 0.0000000000 0.0000159705 0.0000000000 c_vector -0.0000378535 0.0000000000 -0.0000999742 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0007181625 -0.0000000000 0.0008215398 b_vector -0.0000000000 -0.0010376508 0.0000000000 c_vector 0.0026679525 0.0000000000 -0.0036030823 max: 0.0036030823 -- new lattice -- a_vector 14.2466057110 -0.0000000000 -0.0306452168 b_vector -0.0000000000 7.1958092093 -0.0000000000 c_vector -0.1018743522 0.0000000000 46.4467130416 -- new cps and pos -- 4.3140954351 5.3968569069 12.0397350588 0.3046707035 0.7500000000 0.2594171034 8.4314064169 5.3968569069 10.6251877155 0.5934572303 0.7500000000 0.2291523693 3.8218712130 1.7989523023 9.3030180178 0.2696989223 0.2500000000 0.2004723777 10.4890210894 1.7989523023 9.1230734560 0.7376550645 0.2500000000 0.1969069167 0.0717700889 1.7989523023 6.8537742465 0.0060929103 0.2500000000 0.1475661143 6.9987301981 1.7989523023 6.1778717627 0.4922094231 0.2500000000 0.1333346371 0.0063613624 5.3968569069 4.2041255314 0.0010937760 0.7500000000 0.0905157497 7.1399235295 5.3968569069 3.6016552491 0.5017235069 0.7500000000 0.0778748471 3.3754452714 5.3968569069 1.2900254392 0.2371295148 0.7500000000 0.0279307671 10.8861477640 5.3968569069 1.2751807446 0.7643221333 0.7500000000 0.0279589981 9.8306359236 1.7989523023 34.3763327660 0.6953292965 0.2500000000 0.7405828966 5.7133249418 1.7989523023 35.7908801093 0.4065427697 0.2500000000 0.7708476307 10.3228601458 5.3968569069 37.1130498071 0.7303010777 0.7500000000 0.7995276223 3.6557102693 5.3968569069 37.2929943688 0.2623449355 0.7500000000 0.8030930833 -0.1736444411 5.3968569069 39.5929387951 -0.0060929103 0.7500000000 0.8524338857 7.1460011606 5.3968569069 40.2381960622 0.5077905769 0.7500000000 0.8666653629 -0.1082357146 1.7989523023 42.2425875102 -0.0010937760 0.2500000000 0.9094842503 7.0048078292 1.7989523023 42.8144125757 0.4982764931 0.2500000000 0.9221251529 10.7692860874 1.7989523023 45.1260423857 0.7628704852 0.2500000000 0.9720692329 3.2585835948 1.7989523023 45.1408870802 0.2356778667 0.2500000000 0.9720410019 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4410 0.0000 0.0003 14.2466 -0.0000 -0.1019 0.0000 0.8732 0.0000 -0.0000 7.1958 0.0000 0.0010 -0.0000 0.1353 -0.0306 -0.0000 46.4467 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.24664 a2= 7.19581 a3= 46.44682 a.u. a = 90.00000 b = 90.24892 g = 90.00000 deg. axis angle 18.87581 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4410 0.0000 0.0003 14.2466 -0.0000 -0.1019 0.0000 0.8732 0.0000 -0.0000 7.1958 0.0000 0.0010 -0.0000 0.1353 -0.0306 -0.0000 46.4467 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.314095435 5.396856907 12.039735059 0.000000000 2 8.431406417 5.396856907 10.625187715 0.000000000 3 3.821871213 1.798952302 9.303018018 0.000000000 4 10.489021089 1.798952302 9.123073456 0.000000000 5 0.071770089 1.798952302 6.853774247 0.000000000 6 6.998730198 1.798952302 6.177871763 0.000000000 7 0.006361362 5.396856907 4.204125531 0.000000000 8 7.139923530 5.396856907 3.601655249 0.000000000 9 3.375445271 5.396856907 1.290025439 0.000000000 10 10.886147764 5.396856907 1.275180745 0.000000000 11 9.830635924 1.798952302 34.376332766 0.000000000 12 5.713324942 1.798952302 35.790880109 0.000000000 13 10.322860146 5.396856907 37.113049807 0.000000000 14 3.655710269 5.396856907 37.292994369 0.000000000 15 -0.173644441 5.396856907 39.592938795 0.000000000 16 7.146001161 5.396856907 40.238196062 0.000000000 17 -0.108235715 1.798952302 42.242587510 0.000000000 18 7.004807829 1.798952302 42.814412576 0.000000000 19 10.769286087 1.798952302 45.126042386 0.000000000 20 3.258583595 1.798952302 45.140887080 0.000000000 === Symmetrized internal coordinates === 1 0.304670704 0.750000000 0.259417103 2 0.593457230 0.750000000 0.229152369 3 0.269698922 0.250000000 0.200472378 4 0.737655064 0.250000000 0.196906917 5 0.006092910 0.250000000 0.147566114 6 0.492209423 0.250000000 0.133334637 7 0.001093776 0.750000000 0.090515750 8 0.501723507 0.750000000 0.077874847 9 0.237129515 0.750000000 0.027930767 10 0.764322133 0.750000000 0.027958998 11 0.695329296 0.250000000 0.740582897 12 0.406542770 0.250000000 0.770847631 13 0.730301078 0.750000000 0.799527622 14 0.262344936 0.750000000 0.803093083 15 -0.006092910 0.750000000 0.852433886 16 0.507790577 0.750000000 0.866665363 17 -0.001093776 0.250000000 0.909484250 18 0.498276493 0.250000000 0.922125153 19 0.762870485 0.250000000 0.972069233 20 0.235677867 0.250000000 0.972041002 === Lattice parameters === a ,b ,c = 14.24663867 7.19580921 46.44682477 Bohr alpha,beta,gamma = 90.00000000 90.24891618 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 3.5979 0.0000 1.0000 0.0000 0.5000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 3.5979 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 60 KNXP,KNYP,KNZP = 19 10 60 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 60 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5175 41167 41167 !pwBS kgp_reduced = 41167 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 41167 !kgp = 41167 !kgp_reduced = 41167 !|| ista_kngp, iend_kngp = 1, 2059, mp_kngp = 2059, kngp = 41167 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 631 n_rGpv = 19 10 60 mmdim = 38 20 120 !pwBS: g_list size = 38 20 120 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 89788096 62679296 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 80231424 80103040 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1101 -0.3274 0.0674 -0.2500 -0.3750 0.5000 0.5000 2 -0.1101 -0.1091 0.0674 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5175 5175 6409 !# JJT(=sum(iba)) = 10304 MEAN GRV = 3.99982132 !# pwbs kg_gamma = 0 ! iba( 1) = 5129, nbase( 5129, 1) = 6409 ! iba( 2) = 5175, nbase( 5175, 2) = 5813 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2059, mp_kgpm = 2059, kgpm = 41167 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5129 <> !|| ik = 2 iba( 2) = 5175 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002005237405 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2005237405D-02 alf = 2.166667 aamin = 13.000000 ! kg = 41167 newldg = 13683 Ewald sum = 0.222355045208D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 16 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.87600 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 15 m_ES_Vnonlocal_W 0.04200 8 3 4 11 betar_dot_Psi 0.03600 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03100 42 5 6 2 m_PP_vanderbilt_type 0.01600 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 16 evolve_WFs_in_subspace 0.01300 2 8 9 4 m_PP_local_part 0.01100 1 9 10 12 energy_eigen_values 0.01000 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00500 4 12 13 25 m_CD_mix_pulay 0.00100 1 13 14 1 m_IS_symm_check_of_pos 0.00100 1 14 15 28 m_Force_term_Elocal_and_Epc 0.00100 1 15 16 30 m_CD_wd_chgq 0.00100 1 16 <> ---- iteration(total, unitcell, ionic, elelctronic) = 2607 61 1 1 ---- TOTAL ENERGY FOR 2607 -TH ITER= -47.839587893150 edel = 0.307656D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.356475124866 HA= 223.659010383202 XC= -21.869616503064 LO= -540.464020951616 NL= 17.123518845378 EW= 222.355045208083 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 861, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 2607) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06300 24.23 6 1 2 17 decide_correction_vector 0.05600 21.54 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 16.92 54 3 4 20 prepare_Hloc_phi 0.03900 15.00 6 4 5 15 m_ES_Vnonlocal_W 0.03600 13.85 8 5 6 8 m_XC_cal_potential 0.02300 8.85 2 6 7 11 betar_dot_Psi 0.02200 8.46 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.77 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.62 6 9 10 22 m_CD_softpart 0.00800 3.08 1 10 Total cputime of ( 2607 )-th iteration 0.26000 / 564.723 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2608 61 1 2 ---- TOTAL ENERGY FOR 2608 -TH ITER= -76.102803570167 edel = -0.282632D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.645815658201 HA= 314.073703450698 XC= -24.204444032209 LO= -641.701925735881 NL= 20.729001880940 EW= 222.355045208083 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 32, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2609 61 1 3 ---- TOTAL ENERGY FOR 2609 -TH ITER= -77.713396104126 edel = -0.161059D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.664896713487 HA= 315.353237834047 XC= -24.366627600469 LO= -642.395434798854 NL= 19.675486539580 EW= 222.355045208083 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2610 61 1 4 ---- TOTAL ENERGY FOR 2610 -TH ITER= -78.148471080043 edel = -0.435075D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.224262460445 HA= 313.003631913770 XC= -24.274677251599 LO= -639.383808425049 NL= 18.927075014307 EW= 222.355045208083 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2611 61 1 5 ---- TOTAL ENERGY FOR 2611 -TH ITER= -78.420382168546 edel = -0.271911D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.313762028842 HA= 308.479852419645 XC= -23.954035919036 LO= -633.237911975248 NL= 17.622906069169 EW= 222.355045208083 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2612 61 1 6 ---- TOTAL ENERGY FOR 2612 -TH ITER= -78.456144790240 edel = -0.357626D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.349619144120 HA= 307.752377216109 XC= -23.965399491204 LO= -632.569181744654 NL= 17.621394877306 EW= 222.355045208083 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2613 61 1 7 ---- TOTAL ENERGY FOR 2613 -TH ITER= -78.525631755740 edel = -0.694870D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.311994784094 HA= 305.153375846192 XC= -23.952759264127 LO= -629.883223157396 NL= 17.489934827414 EW= 222.355045208083 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2614 61 1 8 ---- TOTAL ENERGY FOR 2614 -TH ITER= -78.541075261719 edel = -0.154435D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.271333878527 HA= 304.423029668075 XC= -23.937815436765 LO= -629.103330772009 NL= 17.450662192370 EW= 222.355045208083 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2615 61 1 9 ---- TOTAL ENERGY FOR 2615 -TH ITER= -78.573563308432 edel = -0.324880D-01 : SOLVER = SUBMAT + RMM3 KI= 30.188796458745 HA= 302.359520460568 XC= -23.905560503529 LO= -627.000746650612 NL= 17.429381718313 EW= 222.355045208083 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 961, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 2615) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03400 21.25 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03000 18.75 36 2 3 11 betar_dot_Psi 0.02500 15.62 10 3 4 8 m_XC_cal_potential 0.02400 15.00 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.75 2 5 6 10 modified_gram_schmidt 0.01200 7.50 2 6 7 22 m_CD_softpart 0.00700 4.38 1 7 8 12 energy_eigen_values 0.00500 3.12 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 2615 )-th iteration 0.16000 / 566.706 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2616 61 1 10 ---- TOTAL ENERGY FOR 2616 -TH ITER= -78.587390451417 edel = -0.138271D-01 : SOLVER = SUBMAT + RMM3 KI= 30.150399967034 HA= 301.034352708444 XC= -23.891531164488 LO= -625.651032020878 NL= 17.415374850387 EW= 222.355045208083 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1009, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2617 61 1 11 ---- TOTAL ENERGY FOR 2617 -TH ITER= -78.594832982905 edel = -0.744253D-02 : SOLVER = SUBMAT + RMM3 KI= 30.139517879708 HA= 300.351399547138 XC= -23.887437132526 LO= -624.959771915443 NL= 17.406413430135 EW= 222.355045208083 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3881, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2618 61 1 12 ---- TOTAL ENERGY FOR 2618 -TH ITER= -78.599492832693 edel = -0.465985D-02 : SOLVER = SUBMAT + RMM3 KI= 30.117615535265 HA= 298.969394056556 XC= -23.878719236595 LO= -623.559314489827 NL= 17.396486093824 EW= 222.355045208083 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4281, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2619 61 1 13 ---- TOTAL ENERGY FOR 2619 -TH ITER= -78.603992875341 edel = -0.450004D-02 : SOLVER = SUBMAT + RMM3 KI= 30.090140036339 HA= 298.125003993841 XC= -23.866871557912 LO= -622.702573743113 NL= 17.395263187421 EW= 222.355045208083 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4333, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2620 61 1 14 ---- TOTAL ENERGY FOR 2620 -TH ITER= -78.604098614526 edel = -0.105739D-03 : SOLVER = SUBMAT + RMM3 KI= 30.067176779442 HA= 297.686585216361 XC= -23.856822937843 LO= -622.242525097311 NL= 17.386442216741 EW= 222.355045208083 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2722, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2621 61 1 15 ---- TOTAL ENERGY FOR 2621 -TH ITER= -78.604680746772 edel = -0.582132D-03 : SOLVER = SUBMAT + RMM3 KI= 30.069159752526 HA= 298.226265621431 XC= -23.859069141573 LO= -622.775327842741 NL= 17.379245655501 EW= 222.355045208083 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2302, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2622 61 1 16 ---- TOTAL ENERGY FOR 2622 -TH ITER= -78.604612199456 edel = 0.685473D-04 : SOLVER = SUBMAT + RMM3 KI= 30.062250630537 HA= 298.242865904876 XC= -23.856710391543 LO= -622.782974910333 NL= 17.374911358925 EW= 222.355045208083 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 169, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2623 61 1 17 ---- TOTAL ENERGY FOR 2623 -TH ITER= -78.604898240954 edel = -0.286041D-03 : SOLVER = SUBMAT + RMM3 KI= 30.058614573194 HA= 298.143557652530 XC= -23.855647680871 LO= -622.682260155780 NL= 17.375792161890 EW= 222.355045208083 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2624 61 1 18 ---- TOTAL ENERGY FOR 2624 -TH ITER= -78.605101722591 edel = -0.203482D-03 : SOLVER = SUBMAT + RMM3 KI= 30.050113084451 HA= 297.912917257587 XC= -23.852365319459 LO= -622.442105315136 NL= 17.371293361882 EW= 222.355045208083 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2625 61 1 19 ---- TOTAL ENERGY FOR 2625 -TH ITER= -78.605152131347 edel = -0.504088D-04 : SOLVER = SUBMAT + RMM3 KI= 30.049627711631 HA= 297.822029886239 XC= -23.851986925036 LO= -622.352431832401 NL= 17.372563820137 EW= 222.355045208083 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2626 61 1 20 ---- TOTAL ENERGY FOR 2626 -TH ITER= -78.605169287425 edel = -0.171561D-04 : SOLVER = SUBMAT + RMM3 KI= 30.046920893497 HA= 297.684576230336 XC= -23.850818708705 LO= -622.211942841790 NL= 17.371049931154 EW= 222.355045208083 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2627 61 1 21 ---- TOTAL ENERGY FOR 2627 -TH ITER= -78.605175580992 edel = -0.629357D-05 : SOLVER = SUBMAT + RMM3 KI= 30.048094685188 HA= 297.703511464741 XC= -23.851350499587 LO= -622.232303793351 NL= 17.371827353934 EW= 222.355045208083 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2628 61 1 22 ---- TOTAL ENERGY FOR 2628 -TH ITER= -78.605178344138 edel = -0.276315D-05 : SOLVER = SUBMAT + RMM3 KI= 30.048474191844 HA= 297.710330292996 XC= -23.851466715386 LO= -622.239571863569 NL= 17.372010541894 EW= 222.355045208083 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2629 61 1 23 ---- TOTAL ENERGY FOR 2629 -TH ITER= -78.605179424382 edel = -0.108024D-05 : SOLVER = SUBMAT + RMM3 KI= 30.048570967957 HA= 297.718769993933 XC= -23.851506406468 LO= -622.248041179494 NL= 17.371981991608 EW= 222.355045208083 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2630 61 1 24 ---- TOTAL ENERGY FOR 2630 -TH ITER= -78.605179962055 edel = -0.537673D-06 : SOLVER = SUBMAT + RMM3 KI= 30.048529033636 HA= 297.742368613704 XC= -23.851483316495 LO= -622.271470870386 NL= 17.371831369404 EW= 222.355045208083 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2631 61 1 25 ---- TOTAL ENERGY FOR 2631 -TH ITER= -78.605180259431 edel = -0.297376D-06 : SOLVER = SUBMAT + RMM3 KI= 30.048447016674 HA= 297.735887922346 XC= -23.851451833942 LO= -622.264904740573 NL= 17.371796167982 EW= 222.355045208083 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2632 61 1 26 ---- TOTAL ENERGY FOR 2632 -TH ITER= -78.605180341405 edel = -0.819743D-07 : SOLVER = SUBMAT + RMM3 KI= 30.048292741792 HA= 297.729174184779 XC= -23.851391343407 LO= -622.257993500027 NL= 17.371692367375 EW= 222.355045208083 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2633 61 1 27 ---- TOTAL ENERGY FOR 2633 -TH ITER= -78.605180387000 edel = -0.455947D-07 : SOLVER = SUBMAT + RMM3 KI= 30.048312174798 HA= 297.734186918687 XC= -23.851397002550 LO= -622.263047503922 NL= 17.371719817905 EW= 222.355045208083 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2634 61 1 28 ---- TOTAL ENERGY FOR 2634 -TH ITER= -78.605180425188 edel = -0.381886D-07 : SOLVER = SUBMAT + RMM3 KI= 30.048328916428 HA= 297.733024842719 XC= -23.851402342750 LO= -622.261923848623 NL= 17.371746798955 EW= 222.355045208083 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2635 61 1 29 ---- TOTAL ENERGY FOR 2635 -TH ITER= -78.605180446002 edel = -0.208134D-07 : SOLVER = SUBMAT + RMM3 KI= 30.048324407047 HA= 297.731718475707 XC= -23.851400209578 LO= -622.260617887148 NL= 17.371749559887 EW= 222.355045208083 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2636 61 1 30 ---- TOTAL ENERGY FOR 2636 -TH ITER= -78.605180454199 edel = -0.819755D-08 : SOLVER = SUBMAT + RMM3 KI= 30.048312696201 HA= 297.730593842421 XC= -23.851395481160 LO= -622.259478375089 NL= 17.371741655344 EW= 222.355045208083 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2637 61 1 31 ---- TOTAL ENERGY FOR 2637 -TH ITER= -78.605180457874 edel = -0.367443D-08 : SOLVER = SUBMAT + RMM3 KI= 30.048311415777 HA= 297.730663298393 XC= -23.851395037071 LO= -622.259545331929 NL= 17.371739988874 EW= 222.355045208083 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2638 61 1 32 ---- TOTAL ENERGY FOR 2638 -TH ITER= -78.605180459615 edel = -0.174126D-08 : SOLVER = SUBMAT + RMM3 KI= 30.048309922889 HA= 297.730938410316 XC= -23.851394204957 LO= -622.259817695893 NL= 17.371737899948 EW= 222.355045208083 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1741D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 2638 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.314095 5.396857 12.039735 -0.000123 0.000000 0.001019 0.001026 !forc 2 11 9.830636 1.798952 34.376333 0.000123 0.000000 -0.001019 0.001026 !forc 3 2 8.431406 5.396857 10.625188 -0.000188 0.000000 0.000818 0.000840 !forc 4 12 5.713325 1.798952 35.790880 0.000188 0.000000 -0.000818 0.000840 !forc 5 3 3.821871 1.798952 9.303018 -0.000049 0.000000 0.000683 0.000685 !forc 6 13 10.322860 5.396857 37.113050 0.000049 0.000000 -0.000683 0.000685 !forc 7 5 0.071770 1.798952 6.853774 0.000091 0.000000 0.000613 0.000620 !forc 8 15 -0.173644 5.396857 39.592939 -0.000091 0.000000 -0.000613 0.000620 !forc 9 6 6.998730 1.798952 6.177872 0.000039 0.000000 0.000583 0.000584 !forc 10 16 7.146001 5.396857 40.238196 -0.000039 0.000000 -0.000583 0.000584 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 41167 newldg = 13683 Ewald sum = 0.222157924277D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 2638) >> no id subroutine name time(sec) r(%) count no(2) 1 8 m_XC_cal_potential 0.03600 17.39 3 1 2 15 m_ES_Vnonlocal_W 0.03400 16.43 8 2 3 13 m_ES_WF_in_Rspace(1) 0.03300 15.94 42 3 4 11 betar_dot_Psi 0.03000 14.49 12 4 5 26 m_Force_term_drv_of_flmt 0.01600 7.73 1 5 6 10 modified_gram_schmidt 0.01500 7.25 4 6 7 16 evolve_WFs_in_subspace 0.01400 6.76 2 7 8 12 energy_eigen_values 0.01000 4.83 4 8 9 22 m_CD_softpart 0.00700 3.38 1 9 10 23 m_CD_hardpart 0.00100 0.48 1 10 Total cputime of ( 2638 )-th iteration 0.20700 / 570.448 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2639 61 2 1 ---- TOTAL ENERGY FOR 2639 -TH ITER= -78.605203865252 edel = -0.234056D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.044997539771 HA= 297.537930122307 XC= -23.850037188646 LO= -621.866636047956 NL= 17.370617432026 EW= 222.157924277245 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 2639) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06300 24.23 6 1 2 17 decide_correction_vector 0.05600 21.54 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04600 17.69 54 3 4 20 prepare_Hloc_phi 0.04000 15.38 6 4 5 15 m_ES_Vnonlocal_W 0.03500 13.46 8 5 6 11 betar_dot_Psi 0.02200 8.46 10 6 7 8 m_XC_cal_potential 0.02200 8.46 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.77 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.62 6 9 10 22 m_CD_softpart 0.00800 3.08 1 10 Total cputime of ( 2639 )-th iteration 0.26000 / 570.709 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2640 61 2 2 ---- TOTAL ENERGY FOR 2640 -TH ITER= -78.605203964607 edel = -0.993550D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.044883919390 HA= 297.528160392991 XC= -23.849999199170 LO= -621.856924544276 NL= 17.370751189212 EW= 222.157924277245 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2641 61 2 3 ---- TOTAL ENERGY FOR 2641 -TH ITER= -78.605204030565 edel = -0.659574D-07 : SOLVER = SUBMAT + RMM3 KI= 30.044932955899 HA= 297.529687874006 XC= -23.850019852154 LO= -621.858526184569 NL= 17.370796899009 EW= 222.157924277245 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 2641) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 20.75 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02700 16.98 36 2 3 11 betar_dot_Psi 0.02400 15.09 10 3 4 8 m_XC_cal_potential 0.02200 13.84 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.43 2 5 6 10 modified_gram_schmidt 0.01300 8.18 2 6 7 22 m_CD_softpart 0.00700 4.40 1 7 8 12 energy_eigen_values 0.00500 3.14 2 8 9 24 m_CD_convergence_check 0.00100 0.63 1 9 Total cputime of ( 2641 )-th iteration 0.15900 / 571.128 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2642 61 2 4 ---- TOTAL ENERGY FOR 2642 -TH ITER= -78.605204084269 edel = -0.537039D-07 : SOLVER = SUBMAT + RMM3 KI= 30.044981901482 HA= 297.532019514768 XC= -23.850036635390 LO= -621.860913734178 NL= 17.370820591805 EW= 222.157924277245 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2643 61 2 5 ---- TOTAL ENERGY FOR 2643 -TH ITER= -78.605204121676 edel = -0.374071D-07 : SOLVER = SUBMAT + RMM3 KI= 30.045060591931 HA= 297.536582031791 XC= -23.850065255255 LO= -621.865584002728 NL= 17.370878235340 EW= 222.157924277245 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2644 61 2 6 ---- TOTAL ENERGY FOR 2644 -TH ITER= -78.605204123537 edel = -0.186097D-08 : SOLVER = SUBMAT + RMM3 KI= 30.045057491918 HA= 297.536481647293 XC= -23.850063160752 LO= -621.865481884047 NL= 17.370877504807 EW= 222.157924277245 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1861D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.964914863525D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 2644 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.313665 5.396857 12.043301 -0.000143 0.000000 0.000954 0.000965 !forc 2 11 9.831066 1.798952 34.372767 0.000143 0.000000 -0.000954 0.000965 !forc 3 2 8.430747 5.396857 10.628052 -0.000127 0.000000 0.000757 0.000768 !forc 4 12 5.713984 1.798952 35.788016 0.000127 0.000000 -0.000757 0.000768 !forc 5 3 3.821700 1.798952 9.305410 0.000011 0.000000 0.000718 0.000718 !forc 6 13 10.323031 5.396857 37.110658 -0.000011 0.000000 -0.000718 0.000718 !forc 7 4 10.489008 1.798952 9.125113 -0.000051 0.000000 0.000605 0.000607 !forc 8 14 3.655724 5.396857 37.290954 0.000051 0.000000 -0.000605 0.000607 !forc 9 6 6.998868 1.798952 6.179913 0.000021 0.000000 0.000516 0.000516 !forc 10 16 7.145863 5.396857 40.236155 -0.000021 0.000000 -0.000516 0.000516 STRESS TENSOR KI 0.0041786509 0.0000000000 0.0000083865 0.0000000000 0.0041948460 0.0000000000 0.0000083865 0.0000000000 0.0042464943 STRESS TENSOR G1 -0.0004147371 -0.0000000000 -0.0000044383 -0.0000000000 -0.0004130743 -0.0000000000 -0.0000044383 -0.0000000000 -0.0004245203 STRESS TENSOR G2 0.0002939120 0.0000000000 0.0000029460 0.0000000000 0.0002938204 0.0000000000 0.0000029460 0.0000000000 0.0002998035 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014137480 -0.0000000000 0.0000000000 -0.0000000000 -0.0014137480 -0.0000000000 0.0000000000 -0.0000000000 -0.0014137480 STRESS TENSOR XC -0.0015345731 -0.0000000000 -0.0000014923 -0.0000000000 -0.0015330020 -0.0000000000 -0.0000014923 -0.0000000000 -0.0015384648 STRESS TENSOR LO -0.1262277458 -0.0000000000 0.0012285233 -0.0000000000 -0.1281381737 -0.0000000000 0.0012285233 -0.0000000000 0.1218824088 STRESS TENSOR HA 0.0609943187 0.0000000000 -0.0004327150 0.0000000000 0.0617916717 0.0000000000 -0.0004327150 0.0000000000 -0.0602979202 STRESS TENSOR NL 0.0051162646 0.0000000000 -0.0000519081 0.0000000000 0.0051205623 0.0000000000 -0.0000519081 0.0000000000 0.0050872228 STRESS TENSOR EW 0.0574729388 0.0000000000 -0.0007516579 0.0000000000 0.0585664472 0.0000000000 -0.0007516579 0.0000000000 -0.0693822767 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000001458 0.0000000000 -0.0000008636 -0.0000000000 0.0000023515 -0.0000000000 -0.0000008636 -0.0000000000 -0.0000025357 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000001458 0.0000000000 -0.0000008636 -0.0000000000 0.0000023515 -0.0000000000 -0.0000008636 -0.0000000000 -0.0000025357 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.31366527 5.39685691 12.04330100 0.3046411 0.7500000 0.2594939 !ion 2 8.43074731 5.39685691 10.62805173 0.5934114 0.7500000 0.2292140 !ion 3 3.82170045 1.79895230 9.30541020 0.2696873 0.2500000 0.2005239 !ion 4 10.48900767 1.79895230 9.12511334 0.7376544 0.2500000 0.1969508 !ion 5 0.07208786 1.79895230 6.85592058 0.0061155 0.2500000 0.1476123 !ion 6 6.99886812 1.79895230 6.17991262 0.4922194 0.2500000 0.1333786 !ion 7 0.00605394 5.39685691 4.20496429 0.0010723 0.7500000 0.0905338 !ion 8 7.13977888 5.39685691 3.60234180 0.5017135 0.7500000 0.0778896 !ion 9 3.37571403 5.39685691 1.29080015 0.2371485 0.7500000 0.0279475 !ion 10 10.88631462 5.39685691 1.27579065 0.7643339 0.7500000 0.0279721 !ion 11 9.83106609 1.79895230 34.37276683 0.6953589 0.2500000 0.7405061 !ion 12 5.71398405 1.79895230 35.78801610 0.4065886 0.2500000 0.7707860 !ion 13 10.32303091 5.39685691 37.11065762 0.7303127 0.7500000 0.7994761 !ion 14 3.65572369 5.39685691 37.29095449 0.2623456 0.7500000 0.8030492 !ion 15 -0.17396221 5.39685691 39.59079247 -0.0061155 0.7500000 0.8523877 !ion 16 7.14586324 5.39685691 40.23615521 0.5077806 0.7500000 0.8666214 !ion 17 -0.10792829 1.79895230 42.24174875 -0.0010723 0.2500000 0.9094662 !ion 18 7.00495248 1.79895230 42.81372603 0.4982865 0.2500000 0.9221104 !ion 19 10.76901733 1.79895230 45.12526768 0.7628515 0.2500000 0.9720525 !ion 20 3.25841674 1.79895230 45.14027717 0.2356661 0.2500000 0.9720279 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05293028 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.003235 0.014171 0.021150 0.068301 0.079611 0.096150 ik = 2 0.027072 0.040064 0.046669 0.096110 0.097474 0.127440 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.03400 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 36 3 4 11 betar_dot_Psi 0.02300 10 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01500 2 6 7 10 modified_gram_schmidt 0.01300 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00600 2 9 10 28 m_Force_term_Elocal_and_Epc 0.00100 1 10 11 30 m_CD_wd_chgq 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.304641 0.750000 0.259494 4.3137 5.3969 12.0433 1 1 1 !** 2 0.593411 0.750000 0.229214 8.4307 5.3969 10.6281 1 1 1 !** 3 0.269687 0.250000 0.200524 3.8217 1.7990 9.3054 1 1 1 !** 4 0.737654 0.250000 0.196951 10.4890 1.7990 9.1251 1 1 1 !** 5 0.006116 0.250000 0.147612 0.0721 1.7990 6.8559 1 1 1 !** 6 0.492219 0.250000 0.133379 6.9989 1.7990 6.1799 1 1 1 !** 7 0.001072 0.750000 0.090534 0.0061 5.3969 4.2050 1 1 1 !** 8 0.501713 0.750000 0.077890 7.1398 5.3969 3.6023 1 1 1 !** 9 0.237148 0.750000 0.027947 3.3757 5.3969 1.2908 1 1 1 !** 10 0.764334 0.750000 0.027972 10.8863 5.3969 1.2758 1 1 1 !** 11 0.695359 0.250000 0.740506 9.8311 1.7990 34.3728 1 1 1 !** 12 0.406589 0.250000 0.770786 5.7140 1.7990 35.7880 1 1 1 !** 13 0.730313 0.750000 0.799476 10.3230 5.3969 37.1107 1 1 1 !** 14 0.262346 0.750000 0.803049 3.6557 5.3969 37.2910 1 1 1 !** 15 -0.006116 0.750000 0.852388 -0.1740 5.3969 39.5908 1 1 1 !** 16 0.507781 0.750000 0.866621 7.1459 5.3969 40.2362 1 1 1 !** 17 -0.001072 0.250000 0.909466 -0.1079 1.7990 42.2417 1 1 1 !** 18 0.498287 0.250000 0.922110 7.0050 1.7990 42.8137 1 1 1 !** 19 0.762852 0.250000 0.972053 10.7690 1.7990 45.1253 1 1 1 !** 20 0.235666 0.250000 0.972028 3.2584 1.7990 45.1403 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2466057110 -0.0000000000 -0.0306452168 b_vector -0.0000000000 7.1958092093 -0.0000000000 c_vector -0.1018743522 0.0000000000 46.4467130416 -- stress tensor obtained from iteration_unit_cell 61 -- -0.0000001458 0.0000000000 -0.0000008636 -0.0000000000 0.0000023515 -0.0000000000 -0.0000008636 -0.0000000000 -0.0000025357 -- current cps and pos -- 4.3136652717 5.3968569069 12.0433009986 0.3046410583 0.7500000000 0.2594938587 8.4307473078 5.3968569069 10.6280517297 0.5934114067 0.7500000000 0.2292140015 3.8217004482 1.7989523023 9.3054102028 0.2696873042 0.2500000000 0.2005238739 10.4890076696 1.7989523023 9.1251133355 0.7376544365 0.2500000000 0.1969508350 0.0720878604 1.7989523023 6.8559205761 0.0061155460 0.2500000000 0.1476123398 6.9988681211 1.7989523023 6.1799126165 0.4922194184 0.2500000000 0.1333785834 0.0060539408 5.3968569069 4.2049642949 0.0010723265 0.7500000000 0.0905337941 7.1397788790 5.3968569069 3.6023417954 0.5017134592 0.7500000000 0.0778896218 3.3757140250 5.3968569069 1.2908001469 0.2371484986 0.7500000000 0.0279474591 10.8863146177 5.3968569069 1.2757906510 0.7643339390 0.7500000000 0.0279721372 9.8310660870 1.7989523023 34.3727668263 0.6953589417 0.2500000000 0.7405061413 5.7139840510 1.7989523023 35.7880160951 0.4065885933 0.2500000000 0.7707859985 10.3230309106 5.3968569069 37.1106576220 0.7303126958 0.7500000000 0.7994761261 3.6557236892 5.3968569069 37.2909544894 0.2623455635 0.7500000000 0.8030491650 -0.1739622126 5.3968569069 39.5907924655 -0.0061155460 0.7500000000 0.8523876602 7.1458632376 5.3968569069 40.2361552083 0.5077805816 0.7500000000 0.8666214166 -0.1079282930 1.7989523023 42.2417487468 -0.0010723265 0.2500000000 0.9094662059 7.0049524797 1.7989523023 42.8137260294 0.4982865408 0.2500000000 0.9221103782 10.7690173337 1.7989523023 45.1252676779 0.7628515014 0.2500000000 0.9720525409 3.2584167411 1.7989523023 45.1402771739 0.2356660610 0.2500000000 0.9720278628 -- max. stress : 0.0000025357 -- -- force acting on the unit cell -- a_vector -0.0000020508 -0.0000000000 -0.0000122255 b_vector 0.0000000000 0.0000169209 0.0000000000 c_vector -0.0000400960 0.0000000000 -0.0001176870 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0008879239 -0.0000000000 0.0010201405 b_vector -0.0000000000 -0.0012887414 0.0000000000 c_vector 0.0033129761 0.0000000000 -0.0044587874 max: 0.0044587874 -- new lattice -- a_vector 14.2474936348 -0.0000000000 -0.0296250763 b_vector -0.0000000000 7.1945204678 -0.0000000000 c_vector -0.0985613761 0.0000000000 46.4422542543 -- new cps and pos -- 4.3147954668 5.3958903509 12.0424547473 0.3046410583 0.7500000000 0.2594938587 8.4320335925 5.3958903509 10.6276350762 0.5934114067 0.7500000000 0.2292140015 3.8226042408 1.7986301170 9.3047912284 0.2696873042 0.2500000000 0.2005238739 10.4903151440 1.7986301170 9.1249876848 0.7376544365 0.2500000000 0.1969508350 0.0725823267 1.7986301170 6.8552686428 0.0061155460 0.2500000000 0.1476123398 6.9997470546 1.7986301170 6.1798200427 0.4922194184 0.2500000000 0.1333785834 0.0063548292 5.3958903509 4.2045617179 0.0010723265 0.7500000000 0.0905337941 7.1404824088 5.3958903509 3.6025063204 0.5017134592 0.7500000000 0.0778896218 3.3760171841 5.3958903509 1.2909174599 0.2371484986 0.7500000000 0.0279474591 10.8870859590 5.3958903509 1.2764456572 0.7643339390 0.7500000000 0.0279721372 9.8341367920 1.7986301170 34.3701744307 0.6953589417 0.2500000000 0.7405061413 5.7168986663 1.7986301170 35.7849941018 0.4065885933 0.2500000000 0.7707859985 10.3263280179 5.3958903509 37.1078379496 0.7303126958 0.7500000000 0.7994761261 3.6586171148 5.3958903509 37.2876414932 0.2623455635 0.7500000000 0.8030491650 -0.1711437028 5.3958903509 39.5869856114 -0.0061155460 0.7500000000 0.8523876602 7.1491852042 5.3958903509 40.2328091352 0.5077805816 0.7500000000 0.8666214166 -0.1049162053 1.7986301170 42.2376925364 -0.0010723265 0.2500000000 0.9094662059 7.0084498499 1.7986301170 42.8101228576 0.4982865408 0.2500000000 0.9221103782 10.7729150746 1.7986301170 45.1217117180 0.7628515014 0.2500000000 0.9720525409 3.2618462997 1.7986301170 45.1361835208 0.2356660610 0.2500000000 0.9720278628 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4410 0.0000 0.0003 14.2475 -0.0000 -0.0986 0.0000 0.8733 0.0000 -0.0000 7.1945 0.0000 0.0009 -0.0000 0.1353 -0.0296 -0.0000 46.4423 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.24752 a2= 7.19452 a3= 46.44236 a.u. a = 90.00000 b = 90.24073 g = 90.00000 deg. axis angle 18.88060 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4410 0.0000 0.0003 14.2475 -0.0000 -0.0986 0.0000 0.8733 0.0000 -0.0000 7.1945 0.0000 0.0009 -0.0000 0.1353 -0.0296 -0.0000 46.4423 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.314795467 5.395890351 12.042454747 0.000000000 2 8.432033592 5.395890351 10.627635076 0.000000000 3 3.822604241 1.798630117 9.304791228 0.000000000 4 10.490315144 1.798630117 9.124987685 0.000000000 5 0.072582327 1.798630117 6.855268643 0.000000000 6 6.999747055 1.798630117 6.179820043 0.000000000 7 0.006354829 5.395890351 4.204561718 0.000000000 8 7.140482409 5.395890351 3.602506320 0.000000000 9 3.376017184 5.395890351 1.290917460 0.000000000 10 10.887085959 5.395890351 1.276445657 0.000000000 11 9.834136792 1.798630117 34.370174431 0.000000000 12 5.716898666 1.798630117 35.784994102 0.000000000 13 10.326328018 5.395890351 37.107837950 0.000000000 14 3.658617115 5.395890351 37.287641493 0.000000000 15 -0.171143703 5.395890351 39.586985611 0.000000000 16 7.149185204 5.395890351 40.232809135 0.000000000 17 -0.104916205 1.798630117 42.237692536 0.000000000 18 7.008449850 1.798630117 42.810122858 0.000000000 19 10.772915075 1.798630117 45.121711718 0.000000000 20 3.261846300 1.798630117 45.136183521 0.000000000 === Symmetrized internal coordinates === 1 0.304641058 0.750000000 0.259493859 2 0.593411407 0.750000000 0.229214001 3 0.269687304 0.250000000 0.200523874 4 0.737654437 0.250000000 0.196950835 5 0.006115546 0.250000000 0.147612340 6 0.492219418 0.250000000 0.133378583 7 0.001072326 0.750000000 0.090533794 8 0.501713459 0.750000000 0.077889622 9 0.237148499 0.750000000 0.027947459 10 0.764333939 0.750000000 0.027972137 11 0.695358942 0.250000000 0.740506141 12 0.406588593 0.250000000 0.770785999 13 0.730312696 0.750000000 0.799476126 14 0.262345563 0.750000000 0.803049165 15 -0.006115546 0.750000000 0.852387660 16 0.507780582 0.750000000 0.866621417 17 -0.001072326 0.250000000 0.909466206 18 0.498286541 0.250000000 0.922110378 19 0.762851501 0.250000000 0.972052541 20 0.235666061 0.250000000 0.972027863 === Lattice parameters === a ,b ,c = 14.24752443 7.19452047 46.44235884 Bohr alpha,beta,gamma = 90.00000000 90.24073092 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 3.5973 0.0000 1.0000 0.0000 0.5000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 3.5973 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 60 KNXP,KNYP,KNZP = 19 10 60 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 60 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5175 41159 41159 !pwBS kgp_reduced = 41159 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 41159 !kgp = 41159 !kgp_reduced = 41159 !|| ista_kngp, iend_kngp = 1, 2058, mp_kngp = 2058, kngp = 41159 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 631 n_rGpv = 19 10 60 mmdim = 38 20 120 !pwBS: g_list size = 38 20 120 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 90465216 80103168 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 80074816 77255808 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1101 -0.3275 0.0674 -0.2500 -0.3750 0.5000 0.5000 2 -0.1101 -0.1092 0.0674 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5173 5173 6409 !# JJT(=sum(iba)) = 10303 MEAN GRV = 3.99947636 !# pwbs kg_gamma = 0 ! iba( 1) = 5130, nbase( 5130, 1) = 6409 ! iba( 2) = 5173, nbase( 5173, 2) = 5813 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2058, mp_kgpm = 2058, kgpm = 41159 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5130 <> !|| ik = 2 iba( 2) = 5173 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002005663535 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2005663535D-02 alf = 2.166667 aamin = 13.000000 ! kg = 41159 newldg = 13675 Ewald sum = 0.222159619955D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.87600 1 1 2 8 m_XC_cal_potential 0.08700 4 2 3 15 m_ES_Vnonlocal_W 0.03400 8 3 4 13 m_ES_WF_in_Rspace(1) 0.03300 42 4 5 11 betar_dot_Psi 0.02800 12 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 10 modified_gram_schmidt 0.01600 4 7 8 26 m_Force_term_drv_of_flmt 0.01600 1 8 9 16 evolve_WFs_in_subspace 0.01500 2 9 10 12 energy_eigen_values 0.01100 4 10 11 4 m_PP_local_part 0.01000 1 11 12 22 m_CD_softpart 0.00700 1 12 13 7 m_CD_initial_CD_by_Gauss_func_kt 0.00100 1 13 14 28 m_Force_term_Elocal_and_Epc 0.00100 1 14 15 30 m_CD_wd_chgq 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 2645 62 1 1 ---- TOTAL ENERGY FOR 2645 -TH ITER= -48.274602655303 edel = 0.303306D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.032807201181 HA= 223.959213042896 XC= -21.893089552729 LO= -541.252417191797 NL= 17.719263889814 EW= 222.159619955332 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1038, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 2645) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06200 23.57 6 1 2 17 decide_correction_vector 0.05800 22.05 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 16.35 54 3 4 20 prepare_Hloc_phi 0.04000 15.21 6 4 5 15 m_ES_Vnonlocal_W 0.03500 13.31 8 5 6 11 betar_dot_Psi 0.02500 9.51 10 6 7 8 m_XC_cal_potential 0.02400 9.13 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.70 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.56 6 9 10 22 m_CD_softpart 0.00700 2.66 1 10 Total cputime of ( 2645 )-th iteration 0.26300 / 572.955 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2646 62 1 2 ---- TOTAL ENERGY FOR 2646 -TH ITER= -76.307774646351 edel = -0.280332D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.697721024370 HA= 314.334797049667 XC= -24.291821594278 LO= -642.027207122387 NL= 20.819116040947 EW= 222.159619955332 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 182, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2647 62 1 3 ---- TOTAL ENERGY FOR 2647 -TH ITER= -77.857955141327 edel = -0.155018D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.626135942427 HA= 313.859624379986 XC= -24.389380031202 LO= -640.753543448958 NL= 19.639588061088 EW= 222.159619955332 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2648 62 1 4 ---- TOTAL ENERGY FOR 2648 -TH ITER= -78.192452521380 edel = -0.334497D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.194536267898 HA= 312.324105177436 XC= -24.273925824171 LO= -638.488011232742 NL= 18.891223134867 EW= 222.159619955332 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2649 62 1 5 ---- TOTAL ENERGY FOR 2649 -TH ITER= -78.421127020617 edel = -0.228674D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.335388474328 HA= 308.450090453778 XC= -23.963774352092 LO= -633.056872622284 NL= 17.654421070322 EW= 222.159619955332 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2650 62 1 6 ---- TOTAL ENERGY FOR 2650 -TH ITER= -78.459736763590 edel = -0.386097D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.369542938070 HA= 307.534712539794 XC= -23.973403892013 LO= -632.188235665721 NL= 17.638027360948 EW= 222.159619955332 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2651 62 1 7 ---- TOTAL ENERGY FOR 2651 -TH ITER= -78.529062871587 edel = -0.693261D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.292803430992 HA= 304.826714419678 XC= -23.946121534101 LO= -629.341944794877 NL= 17.479865651388 EW= 222.159619955332 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2652 62 1 8 ---- TOTAL ENERGY FOR 2652 -TH ITER= -78.571363876295 edel = -0.423010D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.133587362016 HA= 302.136141546983 XC= -23.888548537349 LO= -626.478742417644 NL= 17.366578214367 EW= 222.159619955332 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 645, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2653 62 1 9 ---- TOTAL ENERGY FOR 2653 -TH ITER= -78.594150556363 edel = -0.227867D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.130182474149 HA= 299.984859741022 XC= -23.885853249545 LO= -624.385499834014 NL= 17.402540356693 EW= 222.159619955332 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2887, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2654 62 1 10 ---- TOTAL ENERGY FOR 2654 -TH ITER= -78.600934756580 edel = -0.678420D-02 : SOLVER = SUBMAT + PKOSUGI KI= 30.111045588439 HA= 298.832304169834 XC= -23.877642531672 LO= -623.227571430263 NL= 17.401309491750 EW= 222.159619955332 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2575, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2655 62 1 11 ---- TOTAL ENERGY FOR 2655 -TH ITER= -78.601131115966 edel = -0.196359D-03 : SOLVER = SUBMAT + RMM3 KI= 30.115975544185 HA= 299.000458424249 XC= -23.878527734697 LO= -623.404675929571 NL= 17.406018624536 EW= 222.159619955332 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4357, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 2655) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03400 21.12 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02500 15.53 36 2 3 11 betar_dot_Psi 0.02300 14.29 10 3 4 8 m_XC_cal_potential 0.02300 14.29 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.32 2 5 6 10 modified_gram_schmidt 0.01300 8.07 2 6 7 22 m_CD_softpart 0.00700 4.35 1 7 8 12 energy_eigen_values 0.00500 3.11 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 2655 )-th iteration 0.16100 / 575.485 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2656 62 1 12 ---- TOTAL ENERGY FOR 2656 -TH ITER= -78.602556855285 edel = -0.142574D-02 : SOLVER = SUBMAT + RMM3 KI= 30.108217873869 HA= 298.771700029976 XC= -23.873956529157 LO= -623.173745216067 NL= 17.405607030761 EW= 222.159619955332 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4871, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2657 62 1 13 ---- TOTAL ENERGY FOR 2657 -TH ITER= -78.604791121822 edel = -0.223427D-02 : SOLVER = SUBMAT + RMM3 KI= 30.062672247455 HA= 297.831430726584 XC= -23.856614464515 LO= -622.174419439041 NL= 17.372519852362 EW= 222.159619955332 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3796, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2658 62 1 14 ---- TOTAL ENERGY FOR 2658 -TH ITER= -78.604962707207 edel = -0.171585D-03 : SOLVER = SUBMAT + RMM3 KI= 30.058739485592 HA= 297.800253287305 XC= -23.855433049532 LO= -622.144680269201 NL= 17.376537883297 EW= 222.159619955332 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 112, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2659 62 1 15 ---- TOTAL ENERGY FOR 2659 -TH ITER= -78.605141781233 edel = -0.179074D-03 : SOLVER = SUBMAT + RMM3 KI= 30.047197257313 HA= 297.586215817539 XC= -23.851054787688 LO= -621.913352429047 NL= 17.366232405318 EW= 222.159619955332 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2660 62 1 16 ---- TOTAL ENERGY FOR 2660 -TH ITER= -78.605170369080 edel = -0.285878D-04 : SOLVER = SUBMAT + RMM3 KI= 30.044086707594 HA= 297.522429231933 XC= -23.850109085824 LO= -621.847911582453 NL= 17.366714404338 EW= 222.159619955332 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2661 62 1 17 ---- TOTAL ENERGY FOR 2661 -TH ITER= -78.605179280626 edel = -0.891155D-05 : SOLVER = SUBMAT + RMM3 KI= 30.046803760357 HA= 297.513379517242 XC= -23.851010722333 LO= -621.844931488909 NL= 17.370959697684 EW= 222.159619955332 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2662 62 1 18 ---- TOTAL ENERGY FOR 2662 -TH ITER= -78.605191626248 edel = -0.123456D-04 : SOLVER = SUBMAT + RMM3 KI= 30.048265158374 HA= 297.535314063236 XC= -23.851401960150 LO= -621.868856096494 NL= 17.371867253455 EW= 222.159619955332 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2663 62 1 19 ---- TOTAL ENERGY FOR 2663 -TH ITER= -78.605193054691 edel = -0.142844D-05 : SOLVER = SUBMAT + RMM3 KI= 30.048368220078 HA= 297.537762474983 XC= -23.851410391444 LO= -621.871507439023 NL= 17.371974125384 EW= 222.159619955332 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2664 62 1 20 ---- TOTAL ENERGY FOR 2664 -TH ITER= -78.605193991018 edel = -0.936327D-06 : SOLVER = SUBMAT + RMM3 KI= 30.048271099555 HA= 297.543086032614 XC= -23.851374292182 LO= -621.876540427648 NL= 17.371743641311 EW= 222.159619955332 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2665 62 1 21 ---- TOTAL ENERGY FOR 2665 -TH ITER= -78.605194375639 edel = -0.384620D-06 : SOLVER = SUBMAT + RMM3 KI= 30.048005400280 HA= 297.539066264924 XC= -23.851265136797 LO= -621.872170922589 NL= 17.371550063212 EW= 222.159619955332 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2666 62 1 22 ---- TOTAL ENERGY FOR 2666 -TH ITER= -78.605194690739 edel = -0.315100D-06 : SOLVER = SUBMAT + RMM3 KI= 30.047964118981 HA= 297.544670290712 XC= -23.851253811237 LO= -621.877790159660 NL= 17.371594915134 EW= 222.159619955332 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2667 62 1 23 ---- TOTAL ENERGY FOR 2667 -TH ITER= -78.605194793900 edel = -0.103161D-06 : SOLVER = SUBMAT + RMM3 KI= 30.047806886941 HA= 297.541864875750 XC= -23.851190151622 LO= -621.874816965027 NL= 17.371520604726 EW= 222.159619955332 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2668 62 1 24 ---- TOTAL ENERGY FOR 2668 -TH ITER= -78.605194853529 edel = -0.596286D-07 : SOLVER = SUBMAT + RMM3 KI= 30.047825386471 HA= 297.541010091323 XC= -23.851197656227 LO= -621.873986702375 NL= 17.371534071947 EW= 222.159619955332 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2669 62 1 25 ---- TOTAL ENERGY FOR 2669 -TH ITER= -78.605194878465 edel = -0.249359D-07 : SOLVER = SUBMAT + RMM3 KI= 30.047787210229 HA= 297.540056773027 XC= -23.851182093873 LO= -621.872983316098 NL= 17.371506592919 EW= 222.159619955332 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2670 62 1 26 ---- TOTAL ENERGY FOR 2670 -TH ITER= -78.605194898208 edel = -0.197431D-07 : SOLVER = SUBMAT + RMM3 KI= 30.047785197697 HA= 297.539810600925 XC= -23.851181552326 LO= -621.872739107179 NL= 17.371510007343 EW= 222.159619955332 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2671 62 1 27 ---- TOTAL ENERGY FOR 2671 -TH ITER= -78.605194902151 edel = -0.394299D-08 : SOLVER = SUBMAT + RMM3 KI= 30.047802163040 HA= 297.540496120849 XC= -23.851186935486 LO= -621.873443693790 NL= 17.371517487905 EW= 222.159619955332 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2672 62 1 28 ---- TOTAL ENERGY FOR 2672 -TH ITER= -78.605194914554 edel = -0.124035D-07 : SOLVER = SUBMAT + RMM3 KI= 30.047808329941 HA= 297.540441581286 XC= -23.851189106288 LO= -621.873398817752 NL= 17.371523142926 EW= 222.159619955332 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2673 62 1 29 ---- TOTAL ENERGY FOR 2673 -TH ITER= -78.605194910306 edel = 0.424829D-08 : SOLVER = SUBMAT + RMM3 KI= 30.047800962140 HA= 297.540147506831 XC= -23.851186107424 LO= -621.873094394668 NL= 17.371517167483 EW= 222.159619955332 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2674 62 1 30 ---- TOTAL ENERGY FOR 2674 -TH ITER= -78.605194918493 edel = -0.818693D-08 : SOLVER = SUBMAT + RMM3 KI= 30.047797719163 HA= 297.540112663741 XC= -23.851184948965 LO= -621.873055366352 NL= 17.371515058588 EW= 222.159619955332 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2675 62 1 31 ---- TOTAL ENERGY FOR 2675 -TH ITER= -78.605194919677 edel = -0.118391D-08 : SOLVER = SUBMAT + RMM3 KI= 30.047796360446 HA= 297.540110237323 XC= -23.851184337996 LO= -621.873051300240 NL= 17.371514165459 EW= 222.159619955332 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1184D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.101111633764D-02 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 2675 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.314795 5.395890 12.042455 -0.000149 0.000000 0.001000 0.001011 !forc 2 11 9.834137 1.798630 34.370174 0.000149 0.000000 -0.001000 0.001011 !forc 3 2 8.432034 5.395890 10.627635 -0.000168 0.000000 0.000781 0.000799 !forc 4 12 5.716899 1.798630 35.784994 0.000168 0.000000 -0.000781 0.000799 !forc 5 3 3.822604 1.798630 9.304791 -0.000020 0.000000 0.000699 0.000699 !forc 6 13 10.326328 5.395890 37.107838 0.000020 0.000000 -0.000699 0.000699 !forc 7 4 10.490315 1.798630 9.124988 -0.000027 0.000000 0.000591 0.000592 !forc 8 14 3.658617 5.395890 37.287641 0.000027 0.000000 -0.000591 0.000592 !forc 9 5 0.072582 1.798630 6.855269 0.000066 0.000000 0.000563 0.000567 !forc 10 15 -0.171144 5.395890 39.586986 -0.000066 0.000000 -0.000563 0.000567 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 41159 newldg = 13675 Ewald sum = 0.221966087942D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 2675) >> no id subroutine name time(sec) r(%) count no(2) 1 8 m_XC_cal_potential 0.03500 16.59 3 1 2 13 m_ES_WF_in_Rspace(1) 0.03400 16.11 42 2 3 15 m_ES_Vnonlocal_W 0.03400 16.11 8 3 4 11 betar_dot_Psi 0.02800 13.27 12 4 5 10 modified_gram_schmidt 0.01600 7.58 4 5 6 16 evolve_WFs_in_subspace 0.01600 7.58 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 7.58 1 7 8 12 energy_eigen_values 0.01100 5.21 4 8 9 22 m_CD_softpart 0.00700 3.32 1 9 10 25 m_CD_mix_pulay 0.00100 0.47 1 10 Total cputime of ( 2675 )-th iteration 0.21100 / 578.779 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2676 62 2 1 ---- TOTAL ENERGY FOR 2676 -TH ITER= -78.605217322453 edel = -0.224028D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.044530545412 HA= 297.350349429039 XC= -23.849847425114 LO= -621.486756093718 NL= 17.370418279535 EW= 221.966087942393 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 2676) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06400 24.43 6 1 2 17 decide_correction_vector 0.05600 21.37 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04500 17.18 54 3 4 20 prepare_Hloc_phi 0.03900 14.89 6 4 5 15 m_ES_Vnonlocal_W 0.03500 13.36 8 5 6 11 betar_dot_Psi 0.02400 9.16 10 6 7 8 m_XC_cal_potential 0.02400 9.16 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.73 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.58 6 9 10 22 m_CD_softpart 0.00800 3.05 1 10 Total cputime of ( 2676 )-th iteration 0.26200 / 579.041 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2677 62 2 2 ---- TOTAL ENERGY FOR 2677 -TH ITER= -78.605217416167 edel = -0.937146D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.044421397725 HA= 297.340858690135 XC= -23.849810802742 LO= -621.477317449269 NL= 17.370542805591 EW= 221.966087942393 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2678 62 2 3 ---- TOTAL ENERGY FOR 2678 -TH ITER= -78.605217482496 edel = -0.663284D-07 : SOLVER = SUBMAT + RMM3 KI= 30.044475579646 HA= 297.342477601888 XC= -23.849833023096 LO= -621.479013688013 NL= 17.370588104687 EW= 221.966087942393 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 8 Subroutines ( 2678) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03500 21.74 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03000 18.63 36 2 3 11 betar_dot_Psi 0.02300 14.29 10 3 4 8 m_XC_cal_potential 0.02200 13.66 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.32 2 5 6 10 modified_gram_schmidt 0.01400 8.70 2 6 7 22 m_CD_softpart 0.00700 4.35 1 7 8 12 energy_eigen_values 0.00600 3.73 2 8 Total cputime of ( 2678 )-th iteration 0.16100 / 579.465 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2679 62 2 4 ---- TOTAL ENERGY FOR 2679 -TH ITER= -78.605217536107 edel = -0.536116D-07 : SOLVER = SUBMAT + RMM3 KI= 30.044523008367 HA= 297.344809040095 XC= -23.849849310626 LO= -621.481399070849 NL= 17.370610854513 EW= 221.966087942393 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2680 62 2 5 ---- TOTAL ENERGY FOR 2680 -TH ITER= -78.605217573107 edel = -0.369998D-07 : SOLVER = SUBMAT + RMM3 KI= 30.044600253609 HA= 297.349341339638 XC= -23.849877530684 LO= -621.486037910769 NL= 17.370668332706 EW= 221.966087942393 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2681 62 2 6 ---- TOTAL ENERGY FOR 2681 -TH ITER= -78.605217574930 edel = -0.182258D-08 : SOLVER = SUBMAT + RMM3 KI= 30.044598904560 HA= 297.349245272764 XC= -23.849876184128 LO= -621.485942140329 NL= 17.370668629810 EW= 221.966087942393 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1823D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.949847041165D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 2681 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.314275 5.395890 12.045955 -0.000148 0.000000 0.000938 0.000950 !forc 2 11 9.834658 1.798630 34.366674 0.000148 0.000000 -0.000938 0.000950 !forc 3 2 8.431447 5.395890 10.630368 -0.000133 0.000000 0.000739 0.000750 !forc 4 12 5.717486 1.798630 35.782261 0.000133 0.000000 -0.000739 0.000750 !forc 5 3 3.822533 1.798630 9.307236 0.000014 0.000000 0.000710 0.000710 !forc 6 13 10.326399 5.395890 37.105393 -0.000014 0.000000 -0.000710 0.000710 !forc 7 4 10.490221 1.798630 9.127057 -0.000054 0.000000 0.000596 0.000599 !forc 8 14 3.658711 5.395890 37.285572 0.000054 0.000000 -0.000596 0.000599 !forc 9 6 6.999828 1.798630 6.181747 0.000010 0.000000 0.000505 0.000505 !forc 10 16 7.149104 5.395890 40.230882 -0.000010 0.000000 -0.000505 0.000505 STRESS TENSOR KI 0.0041792890 -0.0000000000 0.0000082619 -0.0000000000 0.0041961650 -0.0000000000 0.0000082619 -0.0000000000 0.0042470265 STRESS TENSOR G1 -0.0004148247 0.0000000000 -0.0000044394 0.0000000000 -0.0004131667 0.0000000000 -0.0000044394 0.0000000000 -0.0004245872 STRESS TENSOR G2 0.0002939746 -0.0000000000 0.0000029468 -0.0000000000 0.0002938861 -0.0000000000 0.0000029468 -0.0000000000 0.0002998515 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014140383 0.0000000000 -0.0000000000 0.0000000000 -0.0014140383 0.0000000000 -0.0000000000 0.0000000000 -0.0014140383 STRESS TENSOR XC -0.0015348884 0.0000000000 -0.0000014926 0.0000000000 -0.0015333188 0.0000000000 -0.0000014926 0.0000000000 -0.0015387739 STRESS TENSOR LO -0.1261729358 0.0000000000 0.0012113353 0.0000000000 -0.1280857546 -0.0000000000 0.0012113353 -0.0000000000 0.1218267472 STRESS TENSOR HA 0.0609673474 -0.0000000000 -0.0004241539 -0.0000000000 0.0617656438 0.0000000000 -0.0004241539 0.0000000000 -0.0602709732 STRESS TENSOR NL 0.0051172118 -0.0000000000 -0.0000519409 -0.0000000000 0.0051216183 -0.0000000000 -0.0000519409 -0.0000000000 0.0050883850 STRESS TENSOR EW 0.0574435946 -0.0000000000 -0.0007429864 -0.0000000000 0.0585383726 0.0000000000 -0.0007429864 0.0000000000 -0.0693552404 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000003815 -0.0000000000 -0.0000009767 -0.0000000000 0.0000027262 0.0000000000 -0.0000009767 0.0000000000 -0.0000028289 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000003815 -0.0000000000 -0.0000009767 -0.0000000000 0.0000027262 0.0000000000 -0.0000009767 0.0000000000 -0.0000028289 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.31427461 5.39589035 12.04595511 0.3046050 0.7500000 0.2595692 !ion 2 8.43144662 5.39589035 10.63036838 0.5933706 0.7500000 0.2292728 !ion 3 3.82253277 1.79863012 9.30723643 0.2696827 0.2500000 0.2005765 !ion 4 10.49022105 1.79863012 9.12705733 0.7376481 0.2500000 0.1969954 !ion 5 0.07281507 1.79863012 6.85723936 0.0061322 0.2500000 0.1476548 !ion 6 6.99982788 1.79863012 6.18174732 0.4922254 0.2500000 0.1334201 !ion 7 0.00616272 5.39589035 4.20552238 0.0010590 0.7500000 0.0905545 !ion 8 7.14042732 5.39589035 3.60334743 0.5017097 0.7500000 0.0779077 !ion 9 3.37616022 5.39589035 1.29152858 0.2371586 0.7500000 0.0279606 !ion 10 10.88715186 5.39589035 1.27690068 0.7643386 0.7500000 0.0279819 !ion 11 9.83465765 1.79863012 34.36667406 0.6953950 0.2500000 0.7404308 !ion 12 5.71748564 1.79863012 35.78226079 0.4066294 0.2500000 0.7707272 !ion 13 10.32639949 5.39589035 37.10539274 0.7303173 0.7500000 0.7994235 !ion 14 3.65871121 5.39589035 37.28557185 0.2623519 0.7500000 0.8030046 !ion 15 -0.17137644 5.39589035 39.58501490 -0.0061322 0.7500000 0.8523452 !ion 16 7.14910438 5.39589035 40.23088186 0.5077746 0.7500000 0.8665799 !ion 17 -0.10472409 1.79863012 42.23673187 -0.0010590 0.2500000 0.9094455 !ion 18 7.00850494 1.79863012 42.80928175 0.4982903 0.2500000 0.9220923 !ion 19 10.77277204 1.79863012 45.12110060 0.7628414 0.2500000 0.9720394 !ion 20 3.26178040 1.79863012 45.13572850 0.2356614 0.2500000 0.9720181 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05208089 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.003282 0.014206 0.021179 0.068342 0.079645 0.096190 ik = 2 0.027111 0.040097 0.046705 0.096179 0.097556 0.127499 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.03400 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 36 3 4 11 betar_dot_Psi 0.02400 10 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01500 2 6 7 10 modified_gram_schmidt 0.01300 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00500 2 9 10 23 m_CD_hardpart 0.00100 1 10 11 28 m_Force_term_Elocal_and_Epc 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.304605 0.750000 0.259569 4.3143 5.3959 12.0460 1 1 1 !** 2 0.593371 0.750000 0.229273 8.4314 5.3959 10.6304 1 1 1 !** 3 0.269683 0.250000 0.200577 3.8225 1.7986 9.3072 1 1 1 !** 4 0.737648 0.250000 0.196995 10.4902 1.7986 9.1271 1 1 1 !** 5 0.006132 0.250000 0.147655 0.0728 1.7986 6.8572 1 1 1 !** 6 0.492225 0.250000 0.133420 6.9998 1.7986 6.1817 1 1 1 !** 7 0.001059 0.750000 0.090554 0.0062 5.3959 4.2055 1 1 1 !** 8 0.501710 0.750000 0.077908 7.1404 5.3959 3.6033 1 1 1 !** 9 0.237159 0.750000 0.027961 3.3762 5.3959 1.2915 1 1 1 !** 10 0.764339 0.750000 0.027982 10.8872 5.3959 1.2769 1 1 1 !** 11 0.695395 0.250000 0.740431 9.8347 1.7986 34.3667 1 1 1 !** 12 0.406629 0.250000 0.770727 5.7175 1.7986 35.7823 1 1 1 !** 13 0.730317 0.750000 0.799423 10.3264 5.3959 37.1054 1 1 1 !** 14 0.262352 0.750000 0.803005 3.6587 5.3959 37.2856 1 1 1 !** 15 -0.006132 0.750000 0.852345 -0.1714 5.3959 39.5850 1 1 1 !** 16 0.507775 0.750000 0.866580 7.1491 5.3959 40.2309 1 1 1 !** 17 -0.001059 0.250000 0.909446 -0.1047 1.7986 42.2367 1 1 1 !** 18 0.498290 0.250000 0.922092 7.0085 1.7986 42.8093 1 1 1 !** 19 0.762841 0.250000 0.972039 10.7728 1.7986 45.1211 1 1 1 !** 20 0.235661 0.250000 0.972018 3.2618 1.7986 45.1357 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2474936348 -0.0000000000 -0.0296250763 b_vector -0.0000000000 7.1945204678 -0.0000000000 c_vector -0.0985613761 0.0000000000 46.4422542543 -- stress tensor obtained from iteration_unit_cell 62 -- -0.0000003815 -0.0000000000 -0.0000009767 -0.0000000000 0.0000027262 0.0000000000 -0.0000009767 0.0000000000 -0.0000028289 -- current cps and pos -- 4.3142746115 5.3958903509 12.0459551150 0.3046050218 0.7500000000 0.2595692060 8.4314466179 5.3958903509 10.6303683847 0.5933706152 0.7500000000 0.2292728294 3.8225327735 1.7986301170 9.3072364343 0.2696826523 0.2500000000 0.2005765214 10.4902210505 1.7986301170 9.1270573301 0.7376481406 0.2500000000 0.1969953948 0.0728150673 1.7986301170 6.8572393593 0.0061321751 0.2500000000 0.1476547841 6.9998278810 1.7986301170 6.1817473190 0.4922253786 0.2500000000 0.1334200855 0.0061627167 5.3958903509 4.2055223803 0.0010589856 0.7500000000 0.0905544707 7.1404273215 5.3958903509 3.6033474257 0.5017097181 0.7500000000 0.0779077302 3.3761602196 5.3958903509 1.2915285816 0.2371586290 0.7500000000 0.0279606243 10.8871518554 5.3958903509 1.2769006750 0.7643386320 0.7500000000 0.0279819377 9.8346576473 1.7986301170 34.3666740630 0.6953949782 0.2500000000 0.7404307940 5.7174856408 1.7986301170 35.7822607932 0.4066293848 0.2500000000 0.7707271706 10.3263994853 5.3958903509 37.1053927437 0.7303173477 0.7500000000 0.7994234786 3.6587112083 5.3958903509 37.2855718479 0.2623518594 0.7500000000 0.8030046052 -0.1713764434 5.3958903509 39.5850148950 -0.0061321751 0.7500000000 0.8523452159 7.1491043777 5.3958903509 40.2308818590 0.5077746214 0.7500000000 0.8665799145 -0.1047240928 1.7986301170 42.2367318740 -0.0010589856 0.2500000000 0.9094455293 7.0085049373 1.7986301170 42.8092817523 0.4982902819 0.2500000000 0.9220922698 10.7727720392 1.7986301170 45.1211005964 0.7628413710 0.2500000000 0.9720393757 3.2617804033 1.7986301170 45.1357285030 0.2356613680 0.2500000000 0.9720180623 -- max. stress : 0.0000028289 -- -- force acting on the unit cell -- a_vector -0.0000054068 -0.0000000000 -0.0000138313 b_vector 0.0000000000 0.0000196140 0.0000000000 c_vector -0.0000453211 0.0000000000 -0.0001312836 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0009718707 -0.0000000000 0.0011198055 b_vector -0.0000000000 -0.0014141280 0.0000000000 c_vector 0.0036366730 0.0000000000 -0.0048982271 max: 0.0048982271 -- new lattice -- a_vector 14.2484655055 -0.0000000000 -0.0285052708 b_vector -0.0000000000 7.1931063399 -0.0000000000 c_vector -0.0949247031 0.0000000000 46.4373560272 -- new cps and pos -- 4.3155146165 5.3948297549 12.0450247844 0.3046050218 0.7500000000 0.2595692060 8.4328570878 5.3948297549 10.6299098140 0.5933706152 0.7500000000 0.2292728294 3.8235243014 1.7982765850 9.3065559571 0.2696826523 0.2500000000 0.2005765214 10.4916543569 1.7982765850 9.1269184243 0.7376481406 0.2500000000 0.1969953948 0.0733579991 1.7982765850 6.8565229794 0.0061321751 0.2500000000 0.1476547841 7.0007914656 1.7982765850 6.1816449938 0.4922253786 0.2500000000 0.1334200855 0.0064930629 5.3948297549 4.2050800098 0.0010589856 0.7500000000 0.0905544707 7.1411982434 5.3948297549 3.6035276332 0.5017097181 0.7500000000 0.0779077302 3.3764923908 5.3948297549 1.2916571957 0.2371586290 0.7500000000 0.0279606243 10.8879964549 5.3948297549 1.2776195237 0.7643386320 0.7500000000 0.0279819377 9.8380261860 1.7982765850 34.3638259720 0.6953949782 0.2500000000 0.7404307940 5.7206837147 1.7982765850 35.7789409424 0.4066293848 0.2500000000 0.7707271706 10.3300165011 5.3948297549 37.1022947993 0.7303173477 0.7500000000 0.7994234786 3.6618864456 5.3948297549 37.2819323321 0.2623518594 0.7500000000 0.8030046052 -0.1682827022 5.3948297549 39.5808330478 -0.0061321751 0.7500000000 0.8523452159 7.1527493368 5.3948297549 40.2272057626 0.5077746214 0.7500000000 0.8665799145 -0.1014177660 1.7982765850 42.2322760174 -0.0010589856 0.2500000000 0.9094455293 7.0123425591 1.7982765850 42.8053231232 0.4982902819 0.2500000000 0.9220922698 10.7770484117 1.7982765850 45.1171935607 0.7628413710 0.2500000000 0.9720393757 3.2655443476 1.7982765850 45.1312312327 0.2356613680 0.2500000000 0.9720180623 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4410 0.0000 0.0003 14.2485 -0.0000 -0.0949 0.0000 0.8735 0.0000 -0.0000 7.1931 0.0000 0.0009 -0.0000 0.1353 -0.0285 -0.0000 46.4374 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.24849 a2= 7.19311 a3= 46.43745 a.u. a = 90.00000 b = 90.23175 g = 90.00000 deg. axis angle 18.88586 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4410 0.0000 0.0003 14.2485 -0.0000 -0.0949 0.0000 0.8735 0.0000 -0.0000 7.1931 0.0000 0.0009 -0.0000 0.1353 -0.0285 -0.0000 46.4374 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.315514616 5.394829755 12.045024784 0.000000000 2 8.432857088 5.394829755 10.629909814 0.000000000 3 3.823524301 1.798276585 9.306555957 0.000000000 4 10.491654357 1.798276585 9.126918424 0.000000000 5 0.073357999 1.798276585 6.856522979 0.000000000 6 7.000791466 1.798276585 6.181644994 0.000000000 7 0.006493063 5.394829755 4.205080010 0.000000000 8 7.141198243 5.394829755 3.603527633 0.000000000 9 3.376492391 5.394829755 1.291657196 0.000000000 10 10.887996455 5.394829755 1.277619524 0.000000000 11 9.838026186 1.798276585 34.363825972 0.000000000 12 5.720683715 1.798276585 35.778940942 0.000000000 13 10.330016501 5.394829755 37.102294799 0.000000000 14 3.661886446 5.394829755 37.281932332 0.000000000 15 -0.168282702 5.394829755 39.580833048 0.000000000 16 7.152749337 5.394829755 40.227205763 0.000000000 17 -0.101417766 1.798276585 42.232276017 0.000000000 18 7.012342559 1.798276585 42.805323123 0.000000000 19 10.777048412 1.798276585 45.117193561 0.000000000 20 3.265544348 1.798276585 45.131231233 0.000000000 === Symmetrized internal coordinates === 1 0.304605022 0.750000000 0.259569206 2 0.593370615 0.750000000 0.229272829 3 0.269682652 0.250000000 0.200576521 4 0.737648141 0.250000000 0.196995395 5 0.006132175 0.250000000 0.147654784 6 0.492225379 0.250000000 0.133420085 7 0.001058986 0.750000000 0.090554471 8 0.501709718 0.750000000 0.077907730 9 0.237158629 0.750000000 0.027960624 10 0.764338632 0.750000000 0.027981938 11 0.695394978 0.250000000 0.740430794 12 0.406629385 0.250000000 0.770727171 13 0.730317348 0.750000000 0.799423479 14 0.262351859 0.750000000 0.803004605 15 -0.006132175 0.750000000 0.852345216 16 0.507774621 0.750000000 0.866579915 17 -0.001058986 0.250000000 0.909445529 18 0.498290282 0.250000000 0.922092270 19 0.762841371 0.250000000 0.972039376 20 0.235661368 0.250000000 0.972018062 === Lattice parameters === a ,b ,c = 14.24849402 7.19310634 46.43745305 Bohr alpha,beta,gamma = 90.00000000 90.23174568 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 3.5966 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 3.5966 -0.0000 -1.0000 -0.0000 0.5000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 60 KNXP,KNYP,KNZP = 19 10 60 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 60 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5175 41143 41143 !pwBS kgp_reduced = 41143 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 41143 !kgp = 41143 !kgp_reduced = 41143 !|| ista_kngp, iend_kngp = 1, 2058, mp_kngp = 2058, kngp = 41143 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 631 n_rGpv = 19 10 60 mmdim = 38 20 120 !pwBS: g_list size = 38 20 120 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 72253568 80216384 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 77228864 77234624 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1101 -0.3276 0.0674 -0.2500 -0.3750 0.5000 0.5000 2 -0.1101 -0.1092 0.0674 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5173 5173 6409 !# JJT(=sum(iba)) = 10303 MEAN GRV = 3.99969117 !# pwbs kg_gamma = 0 ! iba( 1) = 5130, nbase( 5130, 1) = 6409 ! iba( 2) = 5173, nbase( 5173, 2) = 5813 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2058, mp_kgpm = 2058, kgpm = 41143 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5130 <> !|| ik = 2 iba( 2) = 5173 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002006131944 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2006131944D-02 alf = 2.166667 aamin = 13.000000 ! kg = 41143 newldg = 13679 Ewald sum = 0.221967953140D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.87400 1 1 2 8 m_XC_cal_potential 0.08900 4 2 3 15 m_ES_Vnonlocal_W 0.03400 8 3 4 13 m_ES_WF_in_Rspace(1) 0.03100 42 4 5 11 betar_dot_Psi 0.03000 12 5 6 2 m_PP_vanderbilt_type 0.01900 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 16 evolve_WFs_in_subspace 0.01500 2 8 9 10 modified_gram_schmidt 0.01500 4 9 10 4 m_PP_local_part 0.01000 1 10 11 12 energy_eigen_values 0.01000 4 11 12 22 m_CD_softpart 0.00700 1 12 13 23 m_CD_hardpart 0.00100 1 13 14 28 m_Force_term_Elocal_and_Epc 0.00100 1 14 15 30 m_CD_wd_chgq 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 2682 63 1 1 ---- TOTAL ENERGY FOR 2682 -TH ITER= -48.543637647994 edel = 0.300616D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.048661514669 HA= 224.753418433836 XC= -21.931563713943 LO= -542.334573389838 NL= 17.952838769441 EW= 221.967953140120 PC= 0.000000000000 EN= -0.000372402279 PHYSICALLY CORRECT ENERGY = -48.543451446855 ### Warning(4202): Number of <> = 953, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 2682) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05700 21.92 6 1 2 17 decide_correction_vector 0.05500 21.15 6 2 3 15 m_ES_Vnonlocal_W 0.04300 16.54 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04200 16.15 54 4 5 20 prepare_Hloc_phi 0.03900 15.00 6 5 6 11 betar_dot_Psi 0.03300 12.69 10 6 7 8 m_XC_cal_potential 0.02300 8.85 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.38 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00800 3.08 6 9 10 22 m_CD_softpart 0.00800 3.08 1 10 Total cputime of ( 2682 )-th iteration 0.26000 / 581.280 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2683 63 1 2 ---- TOTAL ENERGY FOR 2683 -TH ITER= -76.306768929372 edel = -0.277631D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.702804806252 HA= 313.663353101551 XC= -24.293227050521 LO= -641.166245520185 NL= 20.818592593411 EW= 221.967953140120 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 174, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2684 63 1 3 ---- TOTAL ENERGY FOR 2684 -TH ITER= -77.899186672119 edel = -0.159242D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.611656107768 HA= 312.513771523698 XC= -24.384226364622 LO= -639.233019706507 NL= 19.624678627425 EW= 221.967953140120 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2685 63 1 4 ---- TOTAL ENERGY FOR 2685 -TH ITER= -78.205623205518 edel = -0.306437D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.183020518192 HA= 311.831365654288 XC= -24.270109602904 LO= -637.799799270312 NL= 18.881946355098 EW= 221.967953140120 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2686 63 1 5 ---- TOTAL ENERGY FOR 2686 -TH ITER= -78.410492960430 edel = -0.204870D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.341169488966 HA= 308.589085407813 XC= -23.965499896205 LO= -633.002865722421 NL= 17.659664621297 EW= 221.967953140120 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2687 63 1 6 ---- TOTAL ENERGY FOR 2687 -TH ITER= -78.457895590708 edel = -0.474026D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.386039583065 HA= 307.426045488836 XC= -23.979525932528 LO= -631.913981441621 NL= 17.655573571421 EW= 221.967953140120 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2688 63 1 7 ---- TOTAL ENERGY FOR 2688 -TH ITER= -78.530320920073 edel = -0.724253D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.304744866184 HA= 304.582110413074 XC= -23.950605512087 LO= -628.934644866020 NL= 17.500121038657 EW= 221.967953140120 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2689 63 1 8 ---- TOTAL ENERGY FOR 2689 -TH ITER= -78.576615377154 edel = -0.462945D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.095570131141 HA= 301.301190136308 XC= -23.874130468992 LO= -625.416903224113 NL= 17.349704908382 EW= 221.967953140120 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 578, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 2689) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06400 23.27 6 1 2 17 decide_correction_vector 0.06000 21.82 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04500 16.36 54 3 4 15 m_ES_Vnonlocal_W 0.04300 15.64 8 4 5 20 prepare_Hloc_phi 0.04200 15.27 6 5 6 11 betar_dot_Psi 0.03300 12.00 10 6 7 8 m_XC_cal_potential 0.02300 8.36 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.09 2 8 9 22 m_CD_softpart 0.00800 2.91 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.18 6 10 Total cputime of ( 2689 )-th iteration 0.27500 / 583.120 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2690 63 1 9 ---- TOTAL ENERGY FOR 2690 -TH ITER= -78.593777548472 edel = -0.171622D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.120793447540 HA= 299.774801355082 XC= -23.882130668162 LO= -623.971922412659 NL= 17.396727589608 EW= 221.967953140120 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3159, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2691 63 1 10 ---- TOTAL ENERGY FOR 2691 -TH ITER= -78.600158942245 edel = -0.638139D-02 : SOLVER = SUBMAT + RMM3 KI= 30.115011634904 HA= 298.911607676298 XC= -23.878480385586 LO= -623.119614375197 NL= 17.403363367216 EW= 221.967953140120 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3160, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 2691) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.00 8 1 2 11 betar_dot_Psi 0.03300 20.62 10 2 3 13 m_ES_WF_in_Rspace(1) 0.03000 18.75 36 3 4 8 m_XC_cal_potential 0.02300 14.37 2 4 5 16 evolve_WFs_in_subspace 0.01200 7.50 2 5 6 22 m_CD_softpart 0.00700 4.38 1 6 7 12 energy_eigen_values 0.00500 3.12 2 7 8 10 modified_gram_schmidt 0.00200 1.25 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 10 25 m_CD_mix_pulay 0.00100 0.62 1 10 Total cputime of ( 2691 )-th iteration 0.16000 / 583.550 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2692 63 1 11 ---- TOTAL ENERGY FOR 2692 -TH ITER= -78.601744834088 edel = -0.158589D-02 : SOLVER = SUBMAT + RMM3 KI= 30.113304809231 HA= 298.650095479481 XC= -23.877413696137 LO= -622.859496901824 NL= 17.403812335042 EW= 221.967953140120 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3949, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2693 63 1 12 ---- TOTAL ENERGY FOR 2693 -TH ITER= -78.603099155472 edel = -0.135432D-02 : SOLVER = SUBMAT + RMM3 KI= 30.109781751451 HA= 298.405203563454 XC= -23.874635977626 LO= -622.623116725533 NL= 17.411715092663 EW= 221.967953140120 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 5114, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2694 63 1 13 ---- TOTAL ENERGY FOR 2694 -TH ITER= -78.604790908869 edel = -0.169175D-02 : SOLVER = SUBMAT + RMM3 KI= 30.070602281194 HA= 297.659285737096 XC= -23.859229636825 LO= -621.824435895809 NL= 17.381033465355 EW= 221.967953140120 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3382, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 2694) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04300 24.57 8 1 2 11 betar_dot_Psi 0.03300 18.86 10 2 3 13 m_ES_WF_in_Rspace(1) 0.03100 17.71 36 3 4 8 m_XC_cal_potential 0.02400 13.71 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.00 2 5 6 22 m_CD_softpart 0.01100 6.29 1 6 7 12 energy_eigen_values 0.00700 4.00 2 7 8 10 modified_gram_schmidt 0.00200 1.14 2 8 9 25 m_CD_mix_pulay 0.00100 0.57 1 9 Total cputime of ( 2694 )-th iteration 0.17500 / 584.045 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2695 63 1 14 ---- TOTAL ENERGY FOR 2695 -TH ITER= -78.604895830704 edel = -0.104922D-03 : SOLVER = SUBMAT + RMM3 KI= 30.057987412605 HA= 297.692200741676 XC= -23.855080453755 LO= -621.843205788024 NL= 17.375249116675 EW= 221.967953140120 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1400, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 2695) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 24.84 8 1 2 11 betar_dot_Psi 0.03200 19.88 10 2 3 13 m_ES_WF_in_Rspace(1) 0.03100 19.25 36 3 4 8 m_XC_cal_potential 0.02400 14.91 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.70 2 5 6 22 m_CD_softpart 0.00700 4.35 1 6 7 12 energy_eigen_values 0.00600 3.73 2 7 8 10 modified_gram_schmidt 0.00200 1.24 2 8 9 25 m_CD_mix_pulay 0.00100 0.62 1 9 Total cputime of ( 2695 )-th iteration 0.16100 / 584.206 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2696 63 1 15 ---- TOTAL ENERGY FOR 2696 -TH ITER= -78.605134168672 edel = -0.238338D-03 : SOLVER = SUBMAT + RMM3 KI= 30.046208810491 HA= 297.399514259412 XC= -23.850768407060 LO= -621.534329326921 NL= 17.366287355286 EW= 221.967953140120 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2697 63 1 16 ---- TOTAL ENERGY FOR 2697 -TH ITER= -78.605183907257 edel = -0.497386D-04 : SOLVER = SUBMAT + RMM3 KI= 30.044829123151 HA= 297.376599380238 XC= -23.850453937259 LO= -621.511787023257 NL= 17.367675409751 EW= 221.967953140120 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2698 63 1 17 ---- TOTAL ENERGY FOR 2698 -TH ITER= -78.605197834308 edel = -0.139271D-04 : SOLVER = SUBMAT + RMM3 KI= 30.045343360017 HA= 297.301123646975 XC= -23.850344240298 LO= -621.439159718706 NL= 17.369885977584 EW= 221.967953140120 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2699 63 1 18 ---- TOTAL ENERGY FOR 2699 -TH ITER= -78.605209881450 edel = -0.120471D-04 : SOLVER = SUBMAT + RMM3 KI= 30.047822991136 HA= 297.335930699018 XC= -23.851241558746 LO= -621.477174755746 NL= 17.371499602768 EW= 221.967953140120 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2700 63 1 19 ---- TOTAL ENERGY FOR 2700 -TH ITER= -78.605212309662 edel = -0.242821D-05 : SOLVER = SUBMAT + RMM3 KI= 30.048235522552 HA= 297.358197374420 XC= -23.851372187565 LO= -621.499806456948 NL= 17.371580297760 EW= 221.967953140120 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2701 63 1 20 ---- TOTAL ENERGY FOR 2701 -TH ITER= -78.605213661584 edel = -0.135192D-05 : SOLVER = SUBMAT + RMM3 KI= 30.048278756462 HA= 297.355189557879 XC= -23.851360671637 LO= -621.496977459557 NL= 17.371703015150 EW= 221.967953140120 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2702 63 1 21 ---- TOTAL ENERGY FOR 2702 -TH ITER= -78.605214286032 edel = -0.624449D-06 : SOLVER = SUBMAT + RMM3 KI= 30.047831285342 HA= 297.348624268676 XC= -23.851194671024 LO= -621.489802752053 NL= 17.371374442907 EW= 221.967953140120 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2703 63 1 22 ---- TOTAL ENERGY FOR 2703 -TH ITER= -78.605214671365 edel = -0.385333D-06 : SOLVER = SUBMAT + RMM3 KI= 30.047622998247 HA= 297.353363509642 XC= -23.851116628761 LO= -621.494327628126 NL= 17.371289937513 EW= 221.967953140120 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2704 63 1 23 ---- TOTAL ENERGY FOR 2704 -TH ITER= -78.605214799418 edel = -0.128052D-06 : SOLVER = SUBMAT + RMM3 KI= 30.047593838939 HA= 297.353397169846 XC= -23.851102102842 LO= -621.494359709709 NL= 17.371302864229 EW= 221.967953140120 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2705 63 1 24 ---- TOTAL ENERGY FOR 2705 -TH ITER= -78.605214870877 edel = -0.714594D-07 : SOLVER = SUBMAT + RMM3 KI= 30.047653983106 HA= 297.353876118240 XC= -23.851123447837 LO= -621.494913991635 NL= 17.371339327129 EW= 221.967953140120 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2706 63 1 25 ---- TOTAL ENERGY FOR 2706 -TH ITER= -78.605214903588 edel = -0.327114D-07 : SOLVER = SUBMAT + RMM3 KI= 30.047617168115 HA= 297.353278780593 XC= -23.851108173480 LO= -621.494277314056 NL= 17.371321495120 EW= 221.967953140120 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2707 63 1 26 ---- TOTAL ENERGY FOR 2707 -TH ITER= -78.605214932846 edel = -0.292574D-07 : SOLVER = SUBMAT + RMM3 KI= 30.047632466900 HA= 297.353365835047 XC= -23.851113613276 LO= -621.494384119795 NL= 17.371331358158 EW= 221.967953140120 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2708 63 1 27 ---- TOTAL ENERGY FOR 2708 -TH ITER= -78.605214937740 edel = -0.489413D-08 : SOLVER = SUBMAT + RMM3 KI= 30.047636201292 HA= 297.353496303226 XC= -23.851113962615 LO= -621.494516394693 NL= 17.371329774931 EW= 221.967953140120 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2709 63 1 28 ---- TOTAL ENERGY FOR 2709 -TH ITER= -78.605214950956 edel = -0.132158D-07 : SOLVER = SUBMAT + RMM3 KI= 30.047637674256 HA= 297.353309307962 XC= -23.851114029431 LO= -621.494326609263 NL= 17.371325565400 EW= 221.967953140120 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2710 63 1 29 ---- TOTAL ENERGY FOR 2710 -TH ITER= -78.605214947671 edel = 0.328491D-08 : SOLVER = SUBMAT + RMM3 KI= 30.047633654330 HA= 297.353258620274 XC= -23.851111783762 LO= -621.494269293012 NL= 17.371320714379 EW= 221.967953140120 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2711 63 1 30 ---- TOTAL ENERGY FOR 2711 -TH ITER= -78.605214957201 edel = -0.953044D-08 : SOLVER = SUBMAT + RMM3 KI= 30.047635627066 HA= 297.353319465073 XC= -23.851112287520 LO= -621.494331969358 NL= 17.371321067418 EW= 221.967953140120 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2712 63 1 31 ---- TOTAL ENERGY FOR 2712 -TH ITER= -78.605214951510 edel = 0.569121D-08 : SOLVER = SUBMAT + RMM3 KI= 30.047634511227 HA= 297.353344754868 XC= -23.851111324141 LO= -621.494355253872 NL= 17.371319220289 EW= 221.967953140120 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2713 63 1 32 ---- TOTAL ENERGY FOR 2713 -TH ITER= -78.605214953078 edel = -0.156787D-08 : SOLVER = SUBMAT + RMM3 KI= 30.047633470393 HA= 297.353281457471 XC= -23.851110771404 LO= -621.494289860115 NL= 17.371317610458 EW= 221.967953140120 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1568D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.998519288639D-03 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 2713 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.315515 5.394830 12.045025 -0.000152 0.000000 0.000987 0.000999 !forc 2 11 9.838026 1.798277 34.363826 0.000152 0.000000 -0.000987 0.000999 !forc 3 2 8.432857 5.394830 10.629910 -0.000179 0.000000 0.000766 0.000786 !forc 4 12 5.720684 1.798277 35.778941 0.000179 0.000000 -0.000766 0.000786 !forc 5 3 3.823524 1.798277 9.306556 -0.000027 0.000000 0.000691 0.000692 !forc 6 13 10.330017 5.394830 37.102295 0.000027 0.000000 -0.000691 0.000692 !forc 7 4 10.491654 1.798277 9.126918 -0.000033 0.000000 0.000580 0.000581 !forc 8 14 3.661886 5.394830 37.281932 0.000033 0.000000 -0.000580 0.000581 !forc 9 5 0.073358 1.798277 6.856523 0.000064 0.000000 0.000556 0.000560 !forc 10 15 -0.168283 5.394830 39.580833 -0.000064 0.000000 -0.000556 0.000560 STRESS TENSOR KI 0.0041803751 -0.0000000000 0.0000081211 -0.0000000000 0.0041978428 0.0000000000 0.0000081211 0.0000000000 0.0042484857 STRESS TENSOR G1 -0.0004149077 0.0000000000 -0.0000044390 0.0000000000 -0.0004132399 -0.0000000000 -0.0000044390 -0.0000000000 -0.0004246732 STRESS TENSOR G2 0.0002940381 -0.0000000000 0.0000029471 -0.0000000000 0.0002939417 0.0000000000 0.0000029471 0.0000000000 0.0002999161 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014144572 0.0000000000 -0.0000000000 0.0000000000 -0.0014144572 -0.0000000000 0.0000000000 -0.0000000000 -0.0014144572 STRESS TENSOR XC -0.0015353267 0.0000000000 -0.0000014919 0.0000000000 -0.0015337553 -0.0000000000 -0.0000014919 -0.0000000000 -0.0015392142 STRESS TENSOR LO -0.1262025668 0.0000000000 0.0011930200 0.0000000000 -0.1281202377 -0.0000000000 0.0011930200 -0.0000000000 0.1218580623 STRESS TENSOR HA 0.0609819309 -0.0000000000 -0.0004148786 -0.0000000000 0.0617814422 0.0000000000 -0.0004148786 0.0000000000 -0.0602860480 STRESS TENSOR NL 0.0051185011 -0.0000000000 -0.0000521105 -0.0000000000 0.0051234048 0.0000000000 -0.0000521105 0.0000000000 0.0050898611 STRESS TENSOR EW 0.0574566357 -0.0000000000 -0.0007338997 -0.0000000000 0.0585549263 0.0000000000 -0.0007338997 0.0000000000 -0.0693735540 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000004507 -0.0000000000 -0.0000012397 -0.0000000000 0.0000036231 -0.0000000000 -0.0000012397 -0.0000000000 -0.0000024073 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000004507 -0.0000000000 -0.0000012397 -0.0000000000 0.0000036231 -0.0000000000 -0.0000012397 -0.0000000000 -0.0000024073 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.31551462 5.39482975 12.04502478 0.3046050 0.7500000 0.2595692 !ion 2 8.43285709 5.39482975 10.62990981 0.5933706 0.7500000 0.2292728 !ion 3 3.82352430 1.79827658 9.30655596 0.2696827 0.2500000 0.2005765 !ion 4 10.49165436 1.79827658 9.12691842 0.7376481 0.2500000 0.1969954 !ion 5 0.07335800 1.79827658 6.85652298 0.0061322 0.2500000 0.1476548 !ion 6 7.00079147 1.79827658 6.18164499 0.4922254 0.2500000 0.1334201 !ion 7 0.00649306 5.39482975 4.20508001 0.0010590 0.7500000 0.0905545 !ion 8 7.14119824 5.39482975 3.60352763 0.5017097 0.7500000 0.0779077 !ion 9 3.37649239 5.39482975 1.29165720 0.2371586 0.7500000 0.0279606 !ion 10 10.88799645 5.39482975 1.27761952 0.7643386 0.7500000 0.0279819 !ion 11 9.83802619 1.79827658 34.36382597 0.6953950 0.2500000 0.7404308 !ion 12 5.72068371 1.79827658 35.77894094 0.4066294 0.2500000 0.7707272 !ion 13 10.33001650 5.39482975 37.10229480 0.7303173 0.7500000 0.7994235 !ion 14 3.66188645 5.39482975 37.28193233 0.2623519 0.7500000 0.8030046 !ion 15 -0.16828270 5.39482975 39.58083305 -0.0061322 0.7500000 0.8523452 !ion 16 7.15274934 5.39482975 40.22720576 0.5077746 0.7500000 0.8665799 !ion 17 -0.10141777 1.79827658 42.23227602 -0.0010590 0.2500000 0.9094455 !ion 18 7.01234256 1.79827658 42.80532312 0.4982903 0.2500000 0.9220923 !ion 19 10.77704841 1.79827658 45.11719356 0.7628414 0.2500000 0.9720394 !ion 20 3.26554435 1.79827658 45.13123123 0.2356614 0.2500000 0.9720181 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05259140 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.003313 0.014270 0.021237 0.068378 0.079679 0.096243 ik = 2 0.027159 0.040165 0.046769 0.096249 0.097632 0.127617 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 13 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07400 3 1 2 15 m_ES_Vnonlocal_W 0.04100 8 2 3 11 betar_dot_Psi 0.03100 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02900 36 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01400 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00600 2 8 9 25 m_CD_mix_pulay 0.00200 1 9 10 10 modified_gram_schmidt 0.00200 2 10 11 23 m_CD_hardpart 0.00100 1 11 12 28 m_Force_term_Elocal_and_Epc 0.00100 1 12 13 30 m_CD_wd_chgq 0.00100 1 13 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.304605 0.750000 0.259569 4.3155 5.3948 12.0450 1 1 1 !** 2 0.593371 0.750000 0.229273 8.4329 5.3948 10.6299 1 1 1 !** 3 0.269683 0.250000 0.200577 3.8235 1.7983 9.3066 1 1 1 !** 4 0.737648 0.250000 0.196995 10.4917 1.7983 9.1269 1 1 1 !** 5 0.006132 0.250000 0.147655 0.0734 1.7983 6.8565 1 1 1 !** 6 0.492225 0.250000 0.133420 7.0008 1.7983 6.1816 1 1 1 !** 7 0.001059 0.750000 0.090554 0.0065 5.3948 4.2051 1 1 1 !** 8 0.501710 0.750000 0.077908 7.1412 5.3948 3.6035 1 1 1 !** 9 0.237159 0.750000 0.027961 3.3765 5.3948 1.2917 1 1 1 !** 10 0.764339 0.750000 0.027982 10.8880 5.3948 1.2776 1 1 1 !** 11 0.695395 0.250000 0.740431 9.8380 1.7983 34.3638 1 1 1 !** 12 0.406629 0.250000 0.770727 5.7207 1.7983 35.7789 1 1 1 !** 13 0.730317 0.750000 0.799423 10.3300 5.3948 37.1023 1 1 1 !** 14 0.262352 0.750000 0.803005 3.6619 5.3948 37.2819 1 1 1 !** 15 -0.006132 0.750000 0.852345 -0.1683 5.3948 39.5808 1 1 1 !** 16 0.507775 0.750000 0.866580 7.1527 5.3948 40.2272 1 1 1 !** 17 -0.001059 0.250000 0.909446 -0.1014 1.7983 42.2323 1 1 1 !** 18 0.498290 0.250000 0.922092 7.0123 1.7983 42.8053 1 1 1 !** 19 0.762841 0.250000 0.972039 10.7770 1.7983 45.1172 1 1 1 !** 20 0.235661 0.250000 0.972018 3.2655 1.7983 45.1312 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2484655055 -0.0000000000 -0.0285052708 b_vector -0.0000000000 7.1931063399 -0.0000000000 c_vector -0.0949247031 0.0000000000 46.4373560272 -- stress tensor obtained from iteration_unit_cell 63 -- -0.0000004507 -0.0000000000 -0.0000012397 -0.0000000000 0.0000036231 -0.0000000000 -0.0000012397 -0.0000000000 -0.0000024073 -- current cps and pos -- 4.3155146165 5.3948297549 12.0450247844 0.3046050218 0.7500000000 0.2595692060 8.4328570878 5.3948297549 10.6299098140 0.5933706152 0.7500000000 0.2292728294 3.8235243014 1.7982765850 9.3065559571 0.2696826523 0.2500000000 0.2005765214 10.4916543569 1.7982765850 9.1269184243 0.7376481406 0.2500000000 0.1969953948 0.0733579991 1.7982765850 6.8565229794 0.0061321751 0.2500000000 0.1476547841 7.0007914656 1.7982765850 6.1816449938 0.4922253786 0.2500000000 0.1334200855 0.0064930629 5.3948297549 4.2050800098 0.0010589856 0.7500000000 0.0905544707 7.1411982434 5.3948297549 3.6035276332 0.5017097181 0.7500000000 0.0779077302 3.3764923908 5.3948297549 1.2916571957 0.2371586290 0.7500000000 0.0279606243 10.8879964549 5.3948297549 1.2776195237 0.7643386320 0.7500000000 0.0279819377 9.8380261860 1.7982765850 34.3638259720 0.6953949782 0.2500000000 0.7404307940 5.7206837147 1.7982765850 35.7789409424 0.4066293848 0.2500000000 0.7707271706 10.3300165011 5.3948297549 37.1022947993 0.7303173477 0.7500000000 0.7994234786 3.6618864456 5.3948297549 37.2819323321 0.2623518594 0.7500000000 0.8030046052 -0.1682827022 5.3948297549 39.5808330478 -0.0061321751 0.7500000000 0.8523452159 7.1527493368 5.3948297549 40.2272057626 0.5077746214 0.7500000000 0.8665799145 -0.1014177660 1.7982765850 42.2322760174 -0.0010589856 0.2500000000 0.9094455293 7.0123425591 1.7982765850 42.8053231232 0.4982902819 0.2500000000 0.9220922698 10.7770484117 1.7982765850 45.1171935607 0.7628413710 0.2500000000 0.9720393757 3.2655443476 1.7982765850 45.1312312327 0.2356613680 0.2500000000 0.9720180623 -- max. stress : 0.0000036231 -- -- force acting on the unit cell -- a_vector -0.0000063869 -0.0000000000 -0.0000175955 b_vector 0.0000000000 0.0000260610 0.0000000000 c_vector -0.0000575265 0.0000000000 -0.0001116691 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0006320557 -0.0000000000 0.0007154833 b_vector -0.0000000000 -0.0008983460 -0.0000000000 c_vector 0.0023231858 0.0000000000 -0.0033363656 max: 0.0033363656 -- new lattice -- a_vector 14.2490975613 -0.0000000000 -0.0277897875 b_vector -0.0000000000 7.1922079939 -0.0000000000 c_vector -0.0926015173 0.0000000000 46.4340196616 -- new cps and pos -- 4.3163101713 5.3941559954 12.0443767065 0.3046050218 0.7500000000 0.2595692060 8.4337647744 5.3941559954 10.6295694228 0.5933706152 0.7500000000 0.2292728294 3.8241607323 1.7980519985 9.3060797139 0.2696826523 0.2500000000 0.2005765214 10.4925782485 1.7980519985 9.1267889506 0.7376481406 0.2500000000 0.1969953948 0.0737049045 1.7980519985 6.8560347366 0.0061321751 0.2500000000 0.1476547841 7.0014125392 1.7980519985 6.1815520346 0.4922253786 0.2500000000 0.1334200855 0.0067041071 5.3941559954 4.2047786447 0.0010589856 0.7500000000 0.0905544707 7.1416963460 5.3941559954 3.6036266695 0.5017097181 0.7500000000 0.0779077302 3.3767072459 5.3941559954 1.2917335918 0.2371586290 0.7500000000 0.0279606243 10.8885445667 5.3941559954 1.2780730372 0.7643386320 0.7500000000 0.0279819377 9.8401858726 1.7980519985 34.3618531676 0.6953949782 0.2500000000 0.7404307940 5.7227312695 1.7980519985 35.7766604513 0.4066293848 0.2500000000 0.7707271706 10.3323353116 5.3941559954 37.1001501602 0.7303173477 0.7500000000 0.7994234786 3.6639177954 5.3941559954 37.2794409235 0.2623518594 0.7500000000 0.8030046052 -0.1663064218 5.3941559954 39.5779849250 -0.0061321751 0.7500000000 0.8523452159 7.1550835048 5.3941559954 40.2246778394 0.5077746214 0.7500000000 0.8665799145 -0.0993056244 1.7980519985 42.2292410169 -0.0010589856 0.2500000000 0.9094455293 7.0147996980 1.7980519985 42.8026032046 0.4982902819 0.2500000000 0.9220922698 10.7797887980 1.7980519985 45.1144962822 0.7628413710 0.2500000000 0.9720393757 3.2679514773 1.7980519985 45.1281568368 0.2356613680 0.2500000000 0.9720180623 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4410 0.0000 0.0003 14.2491 -0.0000 -0.0926 0.0000 0.8736 0.0000 -0.0000 7.1922 0.0000 0.0009 -0.0000 0.1353 -0.0278 -0.0000 46.4340 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.24912 a2= 7.19221 a3= 46.43411 a.u. a = 90.00000 b = 90.22601 g = 90.00000 deg. axis angle 18.88931 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4410 0.0000 0.0003 14.2491 -0.0000 -0.0926 0.0000 0.8736 0.0000 -0.0000 7.1922 0.0000 0.0009 -0.0000 0.1353 -0.0278 -0.0000 46.4340 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.316310171 5.394155995 12.044376706 0.000000000 2 8.433764774 5.394155995 10.629569423 0.000000000 3 3.824160732 1.798051998 9.306079714 0.000000000 4 10.492578249 1.798051998 9.126788951 0.000000000 5 0.073704904 1.798051998 6.856034737 0.000000000 6 7.001412539 1.798051998 6.181552035 0.000000000 7 0.006704107 5.394155995 4.204778645 0.000000000 8 7.141696346 5.394155995 3.603626669 0.000000000 9 3.376707246 5.394155995 1.291733592 0.000000000 10 10.888544567 5.394155995 1.278073037 0.000000000 11 9.840185873 1.798051998 34.361853168 0.000000000 12 5.722731270 1.798051998 35.776660451 0.000000000 13 10.332335312 5.394155995 37.100150160 0.000000000 14 3.663917795 5.394155995 37.279440924 0.000000000 15 -0.166306422 5.394155995 39.577984925 0.000000000 16 7.155083505 5.394155995 40.224677839 0.000000000 17 -0.099305624 1.798051998 42.229241017 0.000000000 18 7.014799698 1.798051998 42.802603205 0.000000000 19 10.779788798 1.798051998 45.114496282 0.000000000 20 3.267951477 1.798051998 45.128156837 0.000000000 === Symmetrized internal coordinates === 1 0.304605022 0.750000000 0.259569206 2 0.593370615 0.750000000 0.229272829 3 0.269682652 0.250000000 0.200576521 4 0.737648141 0.250000000 0.196995395 5 0.006132175 0.250000000 0.147654784 6 0.492225379 0.250000000 0.133420085 7 0.001058986 0.750000000 0.090554471 8 0.501709718 0.750000000 0.077907730 9 0.237158629 0.750000000 0.027960624 10 0.764338632 0.750000000 0.027981938 11 0.695394978 0.250000000 0.740430794 12 0.406629385 0.250000000 0.770727171 13 0.730317348 0.750000000 0.799423479 14 0.262351859 0.750000000 0.803004605 15 -0.006132175 0.750000000 0.852345216 16 0.507774621 0.750000000 0.866579915 17 -0.001058986 0.250000000 0.909445529 18 0.498290282 0.250000000 0.922092270 19 0.762841371 0.250000000 0.972039376 20 0.235661368 0.250000000 0.972018062 === Lattice parameters === a ,b ,c = 14.24912466 7.19220799 46.43411200 Bohr alpha,beta,gamma = 90.00000000 90.22600544 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 3.5961 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 3.5961 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 60 KNXP,KNYP,KNZP = 19 10 60 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 60 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5171 41135 41135 !pwBS kgp_reduced = 41135 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 41135 !kgp = 41135 !kgp_reduced = 41135 !|| ista_kngp, iend_kngp = 1, 2057, mp_kngp = 2057, kngp = 41135 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 630 n_rGpv = 19 10 60 mmdim = 38 20 120 !pwBS: g_list size = 38 20 120 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 79942784 79911744 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 62596544 77101824 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1101 -0.3276 0.0674 -0.2500 -0.3750 0.5000 0.5000 2 -0.1101 -0.1092 0.0674 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5172 5172 6409 !# JJT(=sum(iba)) = 10303 MEAN GRV = 3.99974078 !# pwbs kg_gamma = 0 ! iba( 1) = 5131, nbase( 5131, 1) = 6409 ! iba( 2) = 5172, nbase( 5172, 2) = 5813 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2057, mp_kgpm = 2057, kgpm = 41135 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5131 <> !|| ik = 2 iba( 2) = 5172 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002006437277 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2006437277D-02 alf = 2.166667 aamin = 13.000000 ! kg = 41135 newldg = 13679 Ewald sum = 0.221967262434D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 16 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.87700 1 1 2 8 m_XC_cal_potential 0.08700 4 2 3 15 m_ES_Vnonlocal_W 0.04100 8 3 4 11 betar_dot_Psi 0.03700 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03300 42 5 6 2 m_PP_vanderbilt_type 0.01700 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 16 evolve_WFs_in_subspace 0.01400 2 8 9 4 m_PP_local_part 0.01100 1 9 10 12 energy_eigen_values 0.01000 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00400 4 12 13 25 m_CD_mix_pulay 0.00200 1 13 14 23 m_CD_hardpart 0.00100 1 14 15 28 m_Force_term_Elocal_and_Epc 0.00100 1 15 16 30 m_CD_wd_chgq 0.00100 1 16 <> ---- iteration(total, unitcell, ionic, elelctronic) = 2714 64 1 1 ---- TOTAL ENERGY FOR 2714 -TH ITER= -48.938615944964 edel = 0.296666D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.460239347970 HA= 232.847830092840 XC= -21.941876085564 LO= -550.536248621060 NL= 17.264210506201 EW= 221.967262434459 PC= 0.000000000000 EN= -0.000033619811 PHYSICALLY CORRECT ENERGY = -48.938599135059 ### Warning(4202): Number of <> = 826, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 2714) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06100 22.85 6 1 2 17 decide_correction_vector 0.05800 21.72 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 16.10 54 3 4 15 m_ES_Vnonlocal_W 0.04300 16.10 8 4 5 20 prepare_Hloc_phi 0.03900 14.61 6 5 6 11 betar_dot_Psi 0.03100 11.61 10 6 7 8 m_XC_cal_potential 0.02400 8.99 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.24 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.12 6 9 10 22 m_CD_softpart 0.00800 3.00 1 10 Total cputime of ( 2714 )-th iteration 0.26700 / 588.449 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2715 64 1 2 ---- TOTAL ENERGY FOR 2715 -TH ITER= -76.099669660438 edel = -0.271611D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.854508887418 HA= 315.023594691908 XC= -24.294575079569 LO= -642.388630562052 NL= 20.738169967398 EW= 221.967262434459 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 202, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2716 64 1 3 ---- TOTAL ENERGY FOR 2716 -TH ITER= -77.768226622082 edel = -0.166856D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.679609751825 HA= 314.472757977950 XC= -24.390489925582 LO= -641.155537355258 NL= 19.658170494525 EW= 221.967262434459 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 18, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2717 64 1 4 ---- TOTAL ENERGY FOR 2717 -TH ITER= -78.198130982125 edel = -0.429904D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.216396400445 HA= 311.496072184975 XC= -24.276279618807 LO= -637.512227916464 NL= 18.910645533265 EW= 221.967262434459 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2718 64 1 5 ---- TOTAL ENERGY FOR 2718 -TH ITER= -78.444296329744 edel = -0.246165D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.346580534143 HA= 307.437929206889 XC= -23.966842714281 LO= -631.892550776468 NL= 17.663324985514 EW= 221.967262434459 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2719 64 1 6 ---- TOTAL ENERGY FOR 2719 -TH ITER= -78.473186821594 edel = -0.288905D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.338975544586 HA= 306.790157192454 XC= -23.962032047683 LO= -631.217441318027 NL= 17.609891372617 EW= 221.967262434459 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2720 64 1 7 ---- TOTAL ENERGY FOR 2720 -TH ITER= -78.519390380370 edel = -0.462036D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.301279184112 HA= 305.037776333397 XC= -23.948477491407 LO= -629.353767459651 NL= 17.476536618720 EW= 221.967262434459 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2721 64 1 8 ---- TOTAL ENERGY FOR 2721 -TH ITER= -78.535000894689 edel = -0.156105D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.262672839452 HA= 304.339888307551 XC= -23.934344889325 LO= -628.612923883308 NL= 17.442444296481 EW= 221.967262434459 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 276, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2722 64 1 9 ---- TOTAL ENERGY FOR 2722 -TH ITER= -78.579802490101 edel = -0.448016D-01 : SOLVER = SUBMAT + RMM3 KI= 30.186078783551 HA= 301.422593121993 XC= -23.905469750213 LO= -625.676520759474 NL= 17.426253679583 EW= 221.967262434459 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 957, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 2722) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.62 8 1 2 11 betar_dot_Psi 0.03000 18.75 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 18.13 36 3 4 8 m_XC_cal_potential 0.02400 15.00 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.75 2 5 6 22 m_CD_softpart 0.00700 4.38 1 6 7 12 energy_eigen_values 0.00600 3.75 2 7 8 10 modified_gram_schmidt 0.00200 1.25 2 8 9 25 m_CD_mix_pulay 0.00100 0.62 1 9 Total cputime of ( 2722 )-th iteration 0.16000 / 590.437 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2723 64 1 10 ---- TOTAL ENERGY FOR 2723 -TH ITER= -78.591047476391 edel = -0.112450D-01 : SOLVER = SUBMAT + RMM3 KI= 30.147865223744 HA= 300.169782477671 XC= -23.891634247686 LO= -624.397324403922 NL= 17.413001039343 EW= 221.967262434459 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2724 64 1 11 ---- TOTAL ENERGY FOR 2724 -TH ITER= -78.589345957155 edel = 0.170152D-02 : SOLVER = SUBMAT + RMM3 KI= 30.148968746325 HA= 300.646917328320 XC= -23.890696874020 LO= -624.871466220638 NL= 17.409668628400 EW= 221.967262434459 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2240, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2725 64 1 12 ---- TOTAL ENERGY FOR 2725 -TH ITER= -78.595049917723 edel = -0.570396D-02 : SOLVER = SUBMAT + RMM3 KI= 30.133411069957 HA= 299.788667844874 XC= -23.884445436471 LO= -624.005119107437 NL= 17.405173276896 EW= 221.967262434459 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3834, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2726 64 1 13 ---- TOTAL ENERGY FOR 2726 -TH ITER= -78.602382894087 edel = -0.733298D-02 : SOLVER = SUBMAT + RMM3 KI= 30.108298284170 HA= 298.542935312028 XC= -23.874257959340 LO= -622.747261899161 NL= 17.400640933756 EW= 221.967262434459 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4546, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2727 64 1 14 ---- TOTAL ENERGY FOR 2727 -TH ITER= -78.604277426078 edel = -0.189453D-02 : SOLVER = SUBMAT + RMM3 KI= 30.084391601807 HA= 297.815764264603 XC= -23.864262648061 LO= -621.994236002578 NL= 17.386802923692 EW= 221.967262434459 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3475, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2728 64 1 15 ---- TOTAL ENERGY FOR 2728 -TH ITER= -78.604635097975 edel = -0.357672D-03 : SOLVER = SUBMAT + RMM3 KI= 30.050732617804 HA= 297.161363083617 XC= -23.851789139246 LO= -621.301908139036 NL= 17.369704044427 EW= 221.967262434459 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2980, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2729 64 1 16 ---- TOTAL ENERGY FOR 2729 -TH ITER= -78.604527094470 edel = 0.108004D-03 : SOLVER = SUBMAT + RMM3 KI= 30.043625873247 HA= 297.053478419217 XC= -23.849761885565 LO= -621.188058589561 NL= 17.368926653733 EW= 221.967262434459 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2730 64 1 17 ---- TOTAL ENERGY FOR 2730 -TH ITER= -78.605088527464 edel = -0.561433D-03 : SOLVER = SUBMAT + RMM3 KI= 30.054975928377 HA= 297.559212835307 XC= -23.854300981685 LO= -621.705730620784 NL= 17.373491876860 EW= 221.967262434459 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2731 64 1 18 ---- TOTAL ENERGY FOR 2731 -TH ITER= -78.605023078536 edel = 0.654489D-04 : SOLVER = SUBMAT + RMM3 KI= 30.056821497313 HA= 297.636419219947 XC= -23.854952110625 LO= -621.784813379135 NL= 17.374239259505 EW= 221.967262434459 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2732 64 1 19 ---- TOTAL ENERGY FOR 2732 -TH ITER= -78.605171584071 edel = -0.148506D-03 : SOLVER = SUBMAT + RMM3 KI= 30.052997883325 HA= 297.492791940988 XC= -23.853281286764 LO= -621.638266210229 NL= 17.373323654150 EW= 221.967262434459 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2733 64 1 20 ---- TOTAL ENERGY FOR 2733 -TH ITER= -78.605203603578 edel = -0.320195D-04 : SOLVER = SUBMAT + RMM3 KI= 30.050704335805 HA= 297.409146275513 XC= -23.852386069275 LO= -621.551922106460 NL= 17.371991526381 EW= 221.967262434459 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2734 64 1 21 ---- TOTAL ENERGY FOR 2734 -TH ITER= -78.605207809445 edel = -0.420587D-05 : SOLVER = SUBMAT + RMM3 KI= 30.048845111542 HA= 297.326513826728 XC= -23.851631614898 LO= -621.467467027397 NL= 17.371269460120 EW= 221.967262434459 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2735 64 1 22 ---- TOTAL ENERGY FOR 2735 -TH ITER= -78.605207906441 edel = -0.969958D-07 : SOLVER = SUBMAT + RMM3 KI= 30.048866547780 HA= 297.319925264923 XC= -23.851638760145 LO= -621.461031566961 NL= 17.371408173504 EW= 221.967262434459 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2736 64 1 23 ---- TOTAL ENERGY FOR 2736 -TH ITER= -78.605208503320 edel = -0.596879D-06 : SOLVER = SUBMAT + RMM3 KI= 30.048786924943 HA= 297.319025392823 XC= -23.851603168685 LO= -621.460049718651 NL= 17.371369631791 EW= 221.967262434459 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2737 64 1 24 ---- TOTAL ENERGY FOR 2737 -TH ITER= -78.605210985951 edel = -0.248263D-05 : SOLVER = SUBMAT + RMM3 KI= 30.049420315096 HA= 297.339895143387 XC= -23.851847081208 LO= -621.481637073553 NL= 17.371695275868 EW= 221.967262434459 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2738 64 1 25 ---- TOTAL ENERGY FOR 2738 -TH ITER= -78.605211087793 edel = -0.101841D-06 : SOLVER = SUBMAT + RMM3 KI= 30.049372522564 HA= 297.338918663435 XC= -23.851825232951 LO= -621.480602586607 NL= 17.371663111307 EW= 221.967262434459 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2739 64 1 26 ---- TOTAL ENERGY FOR 2739 -TH ITER= -78.605211282727 edel = -0.194934D-06 : SOLVER = SUBMAT + RMM3 KI= 30.049402463617 HA= 297.341799593218 XC= -23.851837191124 LO= -621.483513227380 NL= 17.371674644483 EW= 221.967262434459 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2740 64 1 27 ---- TOTAL ENERGY FOR 2740 -TH ITER= -78.605211606409 edel = -0.323682D-06 : SOLVER = SUBMAT + RMM3 KI= 30.049709033036 HA= 297.357729810437 XC= -23.851953604632 LO= -621.499774532671 NL= 17.371815252961 EW= 221.967262434459 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2741 64 1 28 ---- TOTAL ENERGY FOR 2741 -TH ITER= -78.605211570484 edel = 0.359250D-07 : SOLVER = SUBMAT + RMM3 KI= 30.049748455680 HA= 297.360567283512 XC= -23.851967172249 LO= -621.502610458473 NL= 17.371787886586 EW= 221.967262434459 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2742 64 1 29 ---- TOTAL ENERGY FOR 2742 -TH ITER= -78.605211614705 edel = -0.442203D-07 : SOLVER = SUBMAT + RMM3 KI= 30.049728986862 HA= 297.359121165024 XC= -23.851958671928 LO= -621.501156416455 NL= 17.371790887334 EW= 221.967262434459 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2743 64 1 30 ---- TOTAL ENERGY FOR 2743 -TH ITER= -78.605211664830 edel = -0.501254D-07 : SOLVER = SUBMAT + RMM3 KI= 30.049640129833 HA= 297.355304353720 XC= -23.851924041345 LO= -621.497245816068 NL= 17.371751274571 EW= 221.967262434459 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2744 64 1 31 ---- TOTAL ENERGY FOR 2744 -TH ITER= -78.605211664944 edel = -0.113914D-09 : SOLVER = SUBMAT + RMM3 KI= 30.049574022710 HA= 297.352540551628 XC= -23.851898553436 LO= -621.494421358185 NL= 17.371731237880 EW= 221.967262434459 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1139D-09 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 2744 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.316310 5.394156 12.044377 -0.000134 0.000000 0.000984 0.000993 !forc 2 11 9.840186 1.798052 34.361853 0.000134 0.000000 -0.000984 0.000993 !forc 3 2 8.433765 5.394156 10.629569 -0.000234 0.000000 0.000765 0.000800 !forc 4 12 5.722731 1.798052 35.776660 0.000234 0.000000 -0.000765 0.000800 !forc 5 3 3.824161 1.798052 9.306080 -0.000037 0.000000 0.000680 0.000681 !forc 6 13 10.332335 5.394156 37.100150 0.000037 0.000000 -0.000680 0.000681 !forc 7 5 0.073705 1.798052 6.856035 0.000078 0.000000 0.000582 0.000588 !forc 8 15 -0.166306 5.394156 39.577985 -0.000078 0.000000 -0.000582 0.000588 !forc 9 6 7.001413 1.798052 6.181552 0.000028 0.000000 0.000581 0.000582 !forc 10 16 7.155084 5.394156 40.224678 -0.000028 0.000000 -0.000581 0.000582 STRESS TENSOR KI 0.0041810874 0.0000000000 0.0000080297 0.0000000000 0.0041989179 0.0000000000 0.0000080297 0.0000000000 0.0042494357 STRESS TENSOR G1 -0.0004149617 -0.0000000000 -0.0000044389 -0.0000000000 -0.0004132868 -0.0000000000 -0.0000044389 -0.0000000000 -0.0004247294 STRESS TENSOR G2 0.0002940796 0.0000000000 0.0000029474 0.0000000000 0.0002939776 0.0000000000 0.0000029474 0.0000000000 0.0002999586 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014147268 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014147268 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014147268 STRESS TENSOR XC -0.0015356089 -0.0000000000 -0.0000014915 -0.0000000000 -0.0015340361 -0.0000000000 -0.0000014915 -0.0000000000 -0.0015394977 STRESS TENSOR LO -0.1262208196 -0.0000000000 0.0011812961 -0.0000000000 -0.1281415486 -0.0000000000 0.0011812961 -0.0000000000 0.1218781039 STRESS TENSOR HA 0.0609907256 0.0000000000 -0.0004089463 0.0000000000 0.0617910282 0.0000000000 -0.0004089463 0.0000000000 -0.0602958759 STRESS TENSOR NL 0.0051193824 0.0000000000 -0.0000522066 0.0000000000 0.0051245180 0.0000000000 -0.0000522066 0.0000000000 0.0050908198 STRESS TENSOR EW 0.0574647617 0.0000000000 -0.0007280889 0.0000000000 0.0585653052 0.0000000000 -0.0007280889 0.0000000000 -0.0693851058 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000004714 0.0000000000 -0.0000014075 0.0000000000 0.0000041846 0.0000000000 -0.0000014075 0.0000000000 -0.0000021200 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000004714 0.0000000000 -0.0000014075 0.0000000000 0.0000041846 0.0000000000 -0.0000014075 0.0000000000 -0.0000021200 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.31631017 5.39415600 12.04437671 0.3046050 0.7500000 0.2595692 !ion 2 8.43376477 5.39415600 10.62956942 0.5933706 0.7500000 0.2292728 !ion 3 3.82416073 1.79805200 9.30607971 0.2696827 0.2500000 0.2005765 !ion 4 10.49257825 1.79805200 9.12678895 0.7376481 0.2500000 0.1969954 !ion 5 0.07370490 1.79805200 6.85603474 0.0061322 0.2500000 0.1476548 !ion 6 7.00141254 1.79805200 6.18155203 0.4922254 0.2500000 0.1334201 !ion 7 0.00670411 5.39415600 4.20477864 0.0010590 0.7500000 0.0905545 !ion 8 7.14169635 5.39415600 3.60362667 0.5017097 0.7500000 0.0779077 !ion 9 3.37670725 5.39415600 1.29173359 0.2371586 0.7500000 0.0279606 !ion 10 10.88854457 5.39415600 1.27807304 0.7643386 0.7500000 0.0279819 !ion 11 9.84018587 1.79805200 34.36185317 0.6953950 0.2500000 0.7404308 !ion 12 5.72273127 1.79805200 35.77666045 0.4066294 0.2500000 0.7707272 !ion 13 10.33233531 5.39415600 37.10015016 0.7303173 0.7500000 0.7994235 !ion 14 3.66391780 5.39415600 37.27944092 0.2623519 0.7500000 0.8030046 !ion 15 -0.16630642 5.39415600 39.57798493 -0.0061322 0.7500000 0.8523452 !ion 16 7.15508350 5.39415600 40.22467784 0.5077746 0.7500000 0.8665799 !ion 17 -0.09930562 1.79805200 42.22924102 -0.0010590 0.2500000 0.9094455 !ion 18 7.01479970 1.79805200 42.80260320 0.4982903 0.2500000 0.9220923 !ion 19 10.77978880 1.79805200 45.11449628 0.7628414 0.2500000 0.9720394 !ion 20 3.26795148 1.79805200 45.12815684 0.2356614 0.2500000 0.9720181 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.06619164 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.003340 0.014316 0.021280 0.068407 0.079706 0.096283 ik = 2 0.027196 0.040215 0.046817 0.096301 0.097688 0.127785 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 13 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.04200 8 2 3 11 betar_dot_Psi 0.03000 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02700 36 4 5 26 m_Force_term_drv_of_flmt 0.01500 1 5 6 16 evolve_WFs_in_subspace 0.01300 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00600 2 8 9 25 m_CD_mix_pulay 0.00200 1 9 10 10 modified_gram_schmidt 0.00200 2 10 11 23 m_CD_hardpart 0.00100 1 11 12 28 m_Force_term_Elocal_and_Epc 0.00100 1 12 13 30 m_CD_wd_chgq 0.00100 1 13 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.304605 0.750000 0.259569 4.3163 5.3942 12.0444 1 1 1 !** 2 0.593371 0.750000 0.229273 8.4338 5.3942 10.6296 1 1 1 !** 3 0.269683 0.250000 0.200577 3.8242 1.7981 9.3061 1 1 1 !** 4 0.737648 0.250000 0.196995 10.4926 1.7981 9.1268 1 1 1 !** 5 0.006132 0.250000 0.147655 0.0737 1.7981 6.8560 1 1 1 !** 6 0.492225 0.250000 0.133420 7.0014 1.7981 6.1816 1 1 1 !** 7 0.001059 0.750000 0.090554 0.0067 5.3942 4.2048 1 1 1 !** 8 0.501710 0.750000 0.077908 7.1417 5.3942 3.6036 1 1 1 !** 9 0.237159 0.750000 0.027961 3.3767 5.3942 1.2917 1 1 1 !** 10 0.764339 0.750000 0.027982 10.8885 5.3942 1.2781 1 1 1 !** 11 0.695395 0.250000 0.740431 9.8402 1.7981 34.3619 1 1 1 !** 12 0.406629 0.250000 0.770727 5.7227 1.7981 35.7767 1 1 1 !** 13 0.730317 0.750000 0.799423 10.3323 5.3942 37.1002 1 1 1 !** 14 0.262352 0.750000 0.803005 3.6639 5.3942 37.2794 1 1 1 !** 15 -0.006132 0.750000 0.852345 -0.1663 5.3942 39.5780 1 1 1 !** 16 0.507775 0.750000 0.866580 7.1551 5.3942 40.2247 1 1 1 !** 17 -0.001059 0.250000 0.909446 -0.0993 1.7981 42.2292 1 1 1 !** 18 0.498290 0.250000 0.922092 7.0148 1.7981 42.8026 1 1 1 !** 19 0.762841 0.250000 0.972039 10.7798 1.7981 45.1145 1 1 1 !** 20 0.235661 0.250000 0.972018 3.2680 1.7981 45.1282 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2490975613 -0.0000000000 -0.0277897875 b_vector -0.0000000000 7.1922079939 -0.0000000000 c_vector -0.0926015173 0.0000000000 46.4340196616 -- stress tensor obtained from iteration_unit_cell 64 -- -0.0000004714 0.0000000000 -0.0000014075 0.0000000000 0.0000041846 0.0000000000 -0.0000014075 0.0000000000 -0.0000021200 -- current cps and pos -- 4.3163101713 5.3941559954 12.0443767065 0.3046050218 0.7500000000 0.2595692060 8.4337647744 5.3941559954 10.6295694228 0.5933706152 0.7500000000 0.2292728294 3.8241607323 1.7980519985 9.3060797139 0.2696826523 0.2500000000 0.2005765214 10.4925782485 1.7980519985 9.1267889506 0.7376481406 0.2500000000 0.1969953948 0.0737049045 1.7980519985 6.8560347366 0.0061321751 0.2500000000 0.1476547841 7.0014125392 1.7980519985 6.1815520346 0.4922253786 0.2500000000 0.1334200855 0.0067041071 5.3941559954 4.2047786447 0.0010589856 0.7500000000 0.0905544707 7.1416963460 5.3941559954 3.6036266695 0.5017097181 0.7500000000 0.0779077302 3.3767072459 5.3941559954 1.2917335918 0.2371586290 0.7500000000 0.0279606243 10.8885445667 5.3941559954 1.2780730372 0.7643386320 0.7500000000 0.0279819377 9.8401858726 1.7980519985 34.3618531676 0.6953949782 0.2500000000 0.7404307940 5.7227312695 1.7980519985 35.7766604513 0.4066293848 0.2500000000 0.7707271706 10.3323353116 5.3941559954 37.1001501602 0.7303173477 0.7500000000 0.7994234786 3.6639177954 5.3941559954 37.2794409235 0.2623518594 0.7500000000 0.8030046052 -0.1663064218 5.3941559954 39.5779849250 -0.0061321751 0.7500000000 0.8523452159 7.1550835048 5.3941559954 40.2246778394 0.5077746214 0.7500000000 0.8665799145 -0.0993056244 1.7980519985 42.2292410169 -0.0010589856 0.2500000000 0.9094455293 7.0147996980 1.7980519985 42.8026032046 0.4982902819 0.2500000000 0.9220922698 10.7797887980 1.7980519985 45.1144962822 0.7628413710 0.2500000000 0.9720393757 3.2679514773 1.7980519985 45.1281568368 0.2356613680 0.2500000000 0.9720180623 -- max. stress : 0.0000041846 -- -- force acting on the unit cell -- a_vector -0.0000066778 -0.0000000000 -0.0000199973 b_vector 0.0000000000 0.0000300966 0.0000000000 c_vector -0.0000653143 0.0000000000 -0.0000983096 !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0004370788 -0.0000000000 0.0004773600 b_vector -0.0000000000 -0.0005923945 -0.0000000000 c_vector 0.0015494737 0.0000000000 -0.0024876424 max: 0.0024876424 -- new lattice -- a_vector 14.2495346400 -0.0000000000 -0.0273124275 b_vector -0.0000000000 7.1916155994 -0.0000000000 c_vector -0.0910520436 0.0000000000 46.4315320191 -- new cps and pos -- 4.3168455034 5.3937116996 12.0438763973 0.3046050218 0.7500000000 0.2595692060 8.4343793763 5.3937116996 10.6292823254 0.5933706152 0.7500000000 0.2292728294 3.8245893929 1.7979038999 9.3057094869 0.2696826523 0.2500000000 0.2005765214 10.4932058980 1.7979038999 9.1266510202 0.7376481406 0.2500000000 0.1969953948 0.0739363719 1.7979038999 6.8556703515 0.0061321751 0.2500000000 0.1476547841 7.0018344113 1.7979038999 6.1814551019 0.4922253786 0.2500000000 0.1334200855 0.0068448817 5.3937116996 4.2045538830 0.0010589856 0.7500000000 0.0905544707 7.1420363486 5.3937116996 3.6036723590 0.5017097181 0.7500000000 0.0779077302 3.3768542272 5.3937116996 1.2917772458 0.2371586290 0.7500000000 0.0279606243 10.8889220002 5.3937116996 1.2783682929 0.7643386320 0.7500000000 0.0279819377 9.8416370930 1.7979038999 34.3603431943 0.6953949782 0.2500000000 0.7404307940 5.7241032201 1.7979038999 35.7749372662 0.4066293848 0.2500000000 0.7707271706 10.3338932035 5.3937116996 37.0985101047 0.7303173477 0.7500000000 0.7994234786 3.6652766984 5.3937116996 37.2775685715 0.2623518594 0.7500000000 0.8030046052 -0.1649884155 5.3937116996 39.5758616676 -0.0061321751 0.7500000000 0.8523452159 7.1566481851 5.3937116996 40.2227644898 0.5077746214 0.7500000000 0.8665799145 -0.0978969253 1.7979038999 42.2269781361 -0.0010589856 0.2500000000 0.9094455293 7.0164462478 1.7979038999 42.8005472326 0.4982902819 0.2500000000 0.9220922698 10.7816283692 1.7979038999 45.1124423458 0.7628413710 0.2500000000 0.9720393757 3.2695605962 1.7979038999 45.1258512987 0.2356613680 0.2500000000 0.9720180623 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4409 0.0000 0.0003 14.2495 -0.0000 -0.0911 0.0000 0.8737 0.0000 -0.0000 7.1916 0.0000 0.0009 -0.0000 0.1353 -0.0273 -0.0000 46.4315 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.24956 a2= 7.19162 a3= 46.43162 a.u. a = 90.00000 b = 90.22218 g = 90.00000 deg. axis angle 18.89174 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4409 0.0000 0.0003 14.2495 -0.0000 -0.0911 0.0000 0.8737 0.0000 -0.0000 7.1916 0.0000 0.0009 -0.0000 0.1353 -0.0273 -0.0000 46.4315 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.316845503 5.393711700 12.043876397 0.000000000 2 8.434379376 5.393711700 10.629282325 0.000000000 3 3.824589393 1.797903900 9.305709487 0.000000000 4 10.493205898 1.797903900 9.126651020 0.000000000 5 0.073936372 1.797903900 6.855670352 0.000000000 6 7.001834411 1.797903900 6.181455102 0.000000000 7 0.006844882 5.393711700 4.204553883 0.000000000 8 7.142036349 5.393711700 3.603672359 0.000000000 9 3.376854227 5.393711700 1.291777246 0.000000000 10 10.888922000 5.393711700 1.278368293 0.000000000 11 9.841637093 1.797903900 34.360343194 0.000000000 12 5.724103220 1.797903900 35.774937266 0.000000000 13 10.333893203 5.393711700 37.098510105 0.000000000 14 3.665276698 5.393711700 37.277568571 0.000000000 15 -0.164988416 5.393711700 39.575861668 0.000000000 16 7.156648185 5.393711700 40.222764490 0.000000000 17 -0.097896925 1.797903900 42.226978136 0.000000000 18 7.016446248 1.797903900 42.800547233 0.000000000 19 10.781628369 1.797903900 45.112442346 0.000000000 20 3.269560596 1.797903900 45.125851299 0.000000000 === Symmetrized internal coordinates === 1 0.304605022 0.750000000 0.259569206 2 0.593370615 0.750000000 0.229272829 3 0.269682652 0.250000000 0.200576521 4 0.737648141 0.250000000 0.196995395 5 0.006132175 0.250000000 0.147654784 6 0.492225379 0.250000000 0.133420085 7 0.001058986 0.750000000 0.090554471 8 0.501709718 0.750000000 0.077907730 9 0.237158629 0.750000000 0.027960624 10 0.764338632 0.750000000 0.027981938 11 0.695394978 0.250000000 0.740430794 12 0.406629385 0.250000000 0.770727171 13 0.730317348 0.750000000 0.799423479 14 0.262351859 0.750000000 0.803004605 15 -0.006132175 0.750000000 0.852345216 16 0.507774621 0.750000000 0.866579915 17 -0.001058986 0.250000000 0.909445529 18 0.498290282 0.250000000 0.922092270 19 0.762841371 0.250000000 0.972039376 20 0.235661368 0.250000000 0.972018062 === Lattice parameters === a ,b ,c = 14.24956082 7.19161560 46.43162130 Bohr alpha,beta,gamma = 90.00000000 90.22217672 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 3.5958 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 3.5958 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 -0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 60 KNXP,KNYP,KNZP = 19 10 60 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 60 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5171 41139 41139 !pwBS kgp_reduced = 41139 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 41139 !kgp = 41139 !kgp_reduced = 41139 !|| ista_kngp, iend_kngp = 1, 2057, mp_kngp = 2057, kngp = 41139 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 630 n_rGpv = 19 10 60 mmdim = 38 20 120 !pwBS: g_list size = 38 20 120 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 89787968 80216128 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 77201344 79939072 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1101 -0.3276 0.0674 -0.2500 -0.3750 0.5000 0.5000 2 -0.1101 -0.1092 0.0674 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5172 5172 6409 !# JJT(=sum(iba)) = 10303 MEAN GRV = 3.99981720 !# pwbs kg_gamma = 0 ! iba( 1) = 5131, nbase( 5131, 1) = 6409 ! iba( 2) = 5172, nbase( 5172, 2) = 5813 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2057, mp_kgpm = 2057, kgpm = 41139 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5131 <> !|| ik = 2 iba( 2) = 5172 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002006648246 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2006648246D-02 alf = 2.166667 aamin = 13.000000 ! kg = 41139 newldg = 13679 Ewald sum = 0.221964376061D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 16 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.87500 1 1 2 8 m_XC_cal_potential 0.08700 4 2 3 15 m_ES_Vnonlocal_W 0.04200 8 3 4 11 betar_dot_Psi 0.03600 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03200 42 5 6 2 m_PP_vanderbilt_type 0.01700 2 6 7 26 m_Force_term_drv_of_flmt 0.01500 1 7 8 16 evolve_WFs_in_subspace 0.01300 2 8 9 12 energy_eigen_values 0.01100 4 9 10 4 m_PP_local_part 0.01000 1 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00400 4 12 13 25 m_CD_mix_pulay 0.00200 1 13 14 23 m_CD_hardpart 0.00100 1 14 15 28 m_Force_term_Elocal_and_Epc 0.00100 1 15 16 30 m_CD_wd_chgq 0.00100 1 16 <> ---- iteration(total, unitcell, ionic, elelctronic) = 2745 65 1 1 ---- TOTAL ENERGY FOR 2745 -TH ITER= -48.892101752598 edel = 0.297131D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.449054145935 HA= 232.423001995443 XC= -21.938898311381 LO= -550.023261643340 NL= 17.234202320403 EW= 221.964376060631 PC= 0.000000000000 EN= -0.000576320288 PHYSICALLY CORRECT ENERGY = -48.891813592454 ### Warning(4202): Number of <> = 857, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 2745) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06100 23.46 6 1 2 17 decide_correction_vector 0.05600 21.54 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.15 54 3 4 20 prepare_Hloc_phi 0.04000 15.38 6 4 5 15 m_ES_Vnonlocal_W 0.03700 14.23 8 5 6 11 betar_dot_Psi 0.02300 8.85 10 6 7 8 m_XC_cal_potential 0.02300 8.85 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.38 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.62 6 9 10 22 m_CD_softpart 0.00800 3.08 1 10 Total cputime of ( 2745 )-th iteration 0.26000 / 595.294 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2746 65 1 2 ---- TOTAL ENERGY FOR 2746 -TH ITER= -76.098037596512 edel = -0.272059D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.854354718741 HA= 315.002206904834 XC= -24.294363460292 LO= -642.369791089737 NL= 20.745179269310 EW= 221.964376060631 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 172, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2747 65 1 3 ---- TOTAL ENERGY FOR 2747 -TH ITER= -77.768716417818 edel = -0.167068D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.678864617835 HA= 314.527167232871 XC= -24.390710895208 LO= -641.207761199237 NL= 19.659347765291 EW= 221.964376060631 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 14, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2748 65 1 4 ---- TOTAL ENERGY FOR 2748 -TH ITER= -78.197816496479 edel = -0.429100D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.216906275806 HA= 311.535685891939 XC= -24.276538634072 LO= -637.549048496809 NL= 18.910802406027 EW= 221.964376060631 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2749 65 1 5 ---- TOTAL ENERGY FOR 2749 -TH ITER= -78.444763957007 edel = -0.246947D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.346890383323 HA= 307.420861926797 XC= -23.967108661027 LO= -631.872297551739 NL= 17.662513885008 EW= 221.964376060631 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2750 65 1 6 ---- TOTAL ENERGY FOR 2750 -TH ITER= -78.473625330051 edel = -0.288614D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.339800484820 HA= 306.769939878319 XC= -23.962445312039 LO= -631.195132313503 NL= 17.609835871721 EW= 221.964376060631 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2751 65 1 7 ---- TOTAL ENERGY FOR 2751 -TH ITER= -78.518641988440 edel = -0.450167D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.302920481277 HA= 305.069181148603 XC= -23.949080609831 LO= -629.383097053040 NL= 17.477057983920 EW= 221.964376060631 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2752 65 1 8 ---- TOTAL ENERGY FOR 2752 -TH ITER= -78.533593219289 edel = -0.149512D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.266766058882 HA= 304.406488666470 XC= -23.935802253259 LO= -628.679864200867 NL= 17.444442448855 EW= 221.964376060631 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 257, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2753 65 1 9 ---- TOTAL ENERGY FOR 2753 -TH ITER= -78.579138450961 edel = -0.455452D-01 : SOLVER = SUBMAT + RMM3 KI= 30.188834160027 HA= 301.476787249851 XC= -23.906501109213 LO= -625.730560256440 NL= 17.427925444182 EW= 221.964376060631 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 947, (node 0) = 0 << CPU Time Consumption -- TOP 8 Subroutines ( 2753) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 20.00 8 1 2 8 m_XC_cal_potential 0.02900 17.58 2 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 16.97 36 3 4 11 betar_dot_Psi 0.02500 15.15 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.09 2 5 6 10 modified_gram_schmidt 0.01200 7.27 2 6 7 22 m_CD_softpart 0.00700 4.24 1 7 8 12 energy_eigen_values 0.00500 3.03 2 8 Total cputime of ( 2753 )-th iteration 0.16500 / 597.282 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2754 65 1 10 ---- TOTAL ENERGY FOR 2754 -TH ITER= -78.590845024359 edel = -0.117066D-01 : SOLVER = SUBMAT + RMM3 KI= 30.150660921833 HA= 300.190213521562 XC= -23.892722469322 LO= -624.418319405872 NL= 17.414946346809 EW= 221.964376060631 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 2754) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 20.62 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02700 16.88 36 2 3 11 betar_dot_Psi 0.02500 15.62 10 3 4 8 m_XC_cal_potential 0.02400 15.00 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.38 2 5 6 10 modified_gram_schmidt 0.01100 6.87 2 6 7 22 m_CD_softpart 0.00700 4.38 1 7 8 12 energy_eigen_values 0.00600 3.75 2 8 9 9 m_ESlhxc_potential 0.00100 0.62 1 9 10 23 m_CD_hardpart 0.00100 0.62 1 10 Total cputime of ( 2754 )-th iteration 0.16000 / 597.442 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2755 65 1 11 ---- TOTAL ENERGY FOR 2755 -TH ITER= -78.588731871462 edel = 0.211315D-02 : SOLVER = SUBMAT + RMM3 KI= 30.152604719177 HA= 300.712663987297 XC= -23.892080522043 LO= -624.937905293697 NL= 17.411609177174 EW= 221.964376060631 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2165, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2756 65 1 12 ---- TOTAL ENERGY FOR 2756 -TH ITER= -78.594068948421 edel = -0.533708D-02 : SOLVER = SUBMAT + RMM3 KI= 30.135670101377 HA= 299.895938974666 XC= -23.885197527290 LO= -624.110155920217 NL= 17.405299362412 EW= 221.964376060631 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3775, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2757 65 1 13 ---- TOTAL ENERGY FOR 2757 -TH ITER= -78.601970992785 edel = -0.790204D-02 : SOLVER = SUBMAT + RMM3 KI= 30.111681320341 HA= 298.632836632540 XC= -23.875638281062 LO= -622.836862648965 NL= 17.401635923730 EW= 221.964376060631 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4502, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2758 65 1 14 ---- TOTAL ENERGY FOR 2758 -TH ITER= -78.604094829236 edel = -0.212384D-02 : SOLVER = SUBMAT + RMM3 KI= 30.087789557306 HA= 297.857424516700 XC= -23.865542858800 LO= -622.036321244298 NL= 17.388179139225 EW= 221.964376060631 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3683, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2759 65 1 15 ---- TOTAL ENERGY FOR 2759 -TH ITER= -78.604198485586 edel = -0.103656D-03 : SOLVER = SUBMAT + RMM3 KI= 30.047690915251 HA= 296.960721557803 XC= -23.850740339359 LO= -621.093683348986 NL= 17.367436669073 EW= 221.964376060631 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3050, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2760 65 1 16 ---- TOTAL ENERGY FOR 2760 -TH ITER= -78.604349095925 edel = -0.150610D-03 : SOLVER = SUBMAT + RMM3 KI= 30.044535078280 HA= 296.966548570852 XC= -23.850193965174 LO= -621.099174916264 NL= 17.369560075750 EW= 221.964376060631 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 20, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2761 65 1 17 ---- TOTAL ENERGY FOR 2761 -TH ITER= -78.605113984483 edel = -0.764889D-03 : SOLVER = SUBMAT + RMM3 KI= 30.054909772130 HA= 297.519826421213 XC= -23.854303348383 LO= -621.662862212299 NL= 17.372939322225 EW= 221.964376060631 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2762 65 1 18 ---- TOTAL ENERGY FOR 2762 -TH ITER= -78.605011406124 edel = 0.102578D-03 : SOLVER = SUBMAT + RMM3 KI= 30.058320146306 HA= 297.651848965742 XC= -23.855541289017 LO= -621.798912448875 NL= 17.374897159088 EW= 221.964376060631 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2763 65 1 19 ---- TOTAL ENERGY FOR 2763 -TH ITER= -78.605163829125 edel = -0.152423D-03 : SOLVER = SUBMAT + RMM3 KI= 30.054386483512 HA= 297.500735478065 XC= -23.853828340923 LO= -621.644394667770 NL= 17.373561157359 EW= 221.964376060631 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2764 65 1 20 ---- TOTAL ENERGY FOR 2764 -TH ITER= -78.605197652702 edel = -0.338236D-04 : SOLVER = SUBMAT + RMM3 KI= 30.052619431002 HA= 297.428408207827 XC= -23.853156588336 LO= -621.570058418737 NL= 17.372613654911 EW= 221.964376060631 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2765 65 1 21 ---- TOTAL ENERGY FOR 2765 -TH ITER= -78.605206983128 edel = -0.933043D-05 : SOLVER = SUBMAT + RMM3 KI= 30.050418313868 HA= 297.334855593621 XC= -23.852277041894 LO= -621.474232609611 NL= 17.371652700257 EW= 221.964376060631 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2766 65 1 22 ---- TOTAL ENERGY FOR 2766 -TH ITER= -78.605206346826 edel = 0.636303D-06 : SOLVER = SUBMAT + RMM3 KI= 30.050278022735 HA= 297.319772198777 XC= -23.852219017189 LO= -621.459175390581 NL= 17.371761778800 EW= 221.964376060631 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2767 65 1 23 ---- TOTAL ENERGY FOR 2767 -TH ITER= -78.605207113125 edel = -0.766299D-06 : SOLVER = SUBMAT + RMM3 KI= 30.050217434745 HA= 297.320047084583 XC= -23.852189509980 LO= -621.459378731975 NL= 17.371720548871 EW= 221.964376060631 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2768 65 1 24 ---- TOTAL ENERGY FOR 2768 -TH ITER= -78.605209217496 edel = -0.210437D-05 : SOLVER = SUBMAT + RMM3 KI= 30.050776149904 HA= 297.337603692217 XC= -23.852398090824 LO= -621.477554164733 NL= 17.371987135310 EW= 221.964376060631 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2769 65 1 25 ---- TOTAL ENERGY FOR 2769 -TH ITER= -78.605209490045 edel = -0.272550D-06 : SOLVER = SUBMAT + RMM3 KI= 30.050804637947 HA= 297.339413765544 XC= -23.852405248950 LO= -621.479391013089 NL= 17.371992307872 EW= 221.964376060631 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2770 65 1 26 ---- TOTAL ENERGY FOR 2770 -TH ITER= -78.605209850331 edel = -0.360286D-06 : SOLVER = SUBMAT + RMM3 KI= 30.051032074006 HA= 297.351088042839 XC= -23.852492745793 LO= -621.491282511452 NL= 17.372069229439 EW= 221.964376060631 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2771 65 1 27 ---- TOTAL ENERGY FOR 2771 -TH ITER= -78.605209893999 edel = -0.436678D-07 : SOLVER = SUBMAT + RMM3 KI= 30.051014176401 HA= 297.351809421486 XC= -23.852484079249 LO= -621.491976544147 NL= 17.372051070881 EW= 221.964376060631 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2772 65 1 28 ---- TOTAL ENERGY FOR 2772 -TH ITER= -78.605209907339 edel = -0.133402D-07 : SOLVER = SUBMAT + RMM3 KI= 30.051022698417 HA= 297.354529650077 XC= -23.852487523038 LO= -621.494702330879 NL= 17.372051537453 EW= 221.964376060631 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2773 65 1 29 ---- TOTAL ENERGY FOR 2773 -TH ITER= -78.605209926657 edel = -0.193183D-07 : SOLVER = SUBMAT + RMM3 KI= 30.051003534238 HA= 297.354037622883 XC= -23.852479373171 LO= -621.494194764484 NL= 17.372046993245 EW= 221.964376060631 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2774 65 1 30 ---- TOTAL ENERGY FOR 2774 -TH ITER= -78.605209942125 edel = -0.154677D-07 : SOLVER = SUBMAT + RMM3 KI= 30.050988304137 HA= 297.353287080182 XC= -23.852473241627 LO= -621.493425309048 NL= 17.372037163600 EW= 221.964376060631 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2775 65 1 31 ---- TOTAL ENERGY FOR 2775 -TH ITER= -78.605209947603 edel = -0.547814D-08 : SOLVER = SUBMAT + RMM3 KI= 30.050963156116 HA= 297.352188311119 XC= -23.852462940865 LO= -621.492300935227 NL= 17.372026400623 EW= 221.964376060631 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2776 65 1 32 ---- TOTAL ENERGY FOR 2776 -TH ITER= -78.605209956279 edel = -0.867638D-08 : SOLVER = SUBMAT + RMM3 KI= 30.050955864153 HA= 297.351604611330 XC= -23.852460078872 LO= -621.491711602168 NL= 17.372025188646 EW= 221.964376060631 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2777 65 1 33 ---- TOTAL ENERGY FOR 2777 -TH ITER= -78.605209958030 edel = -0.175055D-08 : SOLVER = SUBMAT + RMM3 KI= 30.050962704484 HA= 297.352065047986 XC= -23.852462693566 LO= -621.492180360345 NL= 17.372029282780 EW= 221.964376060631 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1751D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 2777 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.316846 5.393712 12.043876 -0.000152 0.000000 0.001039 0.001050 !forc 2 11 9.841637 1.797904 34.360343 0.000152 0.000000 -0.001039 0.001050 !forc 3 2 8.434379 5.393712 10.629282 -0.000230 0.000000 0.000797 0.000829 !forc 4 12 5.724103 1.797904 35.774937 0.000230 0.000000 -0.000797 0.000829 !forc 5 3 3.824589 1.797904 9.305709 -0.000070 0.000000 0.000675 0.000679 !forc 6 13 10.333893 5.393712 37.098510 0.000070 0.000000 -0.000675 0.000679 !forc 7 5 0.073936 1.797904 6.855670 0.000092 0.000000 0.000617 0.000624 !forc 8 15 -0.164988 5.393712 39.575862 -0.000092 0.000000 -0.000617 0.000624 !forc 9 6 7.001834 1.797904 6.181455 0.000029 0.000000 0.000585 0.000585 !forc 10 16 7.156648 5.393712 40.222764 -0.000029 0.000000 -0.000585 0.000585 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 41139 newldg = 13679 Ewald sum = 0.221768804297D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 2777) >> no id subroutine name time(sec) r(%) count no(2) 1 8 m_XC_cal_potential 0.03500 17.07 3 1 2 15 m_ES_Vnonlocal_W 0.03500 17.07 8 2 3 13 m_ES_WF_in_Rspace(1) 0.03300 16.10 42 3 4 11 betar_dot_Psi 0.02700 13.17 12 4 5 10 modified_gram_schmidt 0.01600 7.80 4 5 6 16 evolve_WFs_in_subspace 0.01500 7.32 2 6 7 26 m_Force_term_drv_of_flmt 0.01500 7.32 1 7 8 12 energy_eigen_values 0.01000 4.88 4 8 9 22 m_CD_softpart 0.00700 3.41 1 9 10 23 m_CD_hardpart 0.00100 0.49 1 10 Total cputime of ( 2777 )-th iteration 0.20500 / 601.169 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2778 65 2 1 ---- TOTAL ENERGY FOR 2778 -TH ITER= -78.605233359669 edel = -0.234016D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.047615970843 HA= 297.160778849535 XC= -23.851095529875 LO= -621.102250254708 NL= 17.370913307053 EW= 221.768804297483 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 2778) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06200 23.85 6 1 2 17 decide_correction_vector 0.05600 21.54 6 2 3 13 m_ES_WF_in_Rspace(1) 0.03900 15.00 54 3 4 20 prepare_Hloc_phi 0.03900 15.00 6 4 5 15 m_ES_Vnonlocal_W 0.03600 13.85 8 5 6 11 betar_dot_Psi 0.02400 9.23 10 6 7 8 m_XC_cal_potential 0.02400 9.23 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.77 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.62 6 9 10 22 m_CD_softpart 0.00700 2.69 1 10 Total cputime of ( 2778 )-th iteration 0.26000 / 601.429 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2779 65 2 2 ---- TOTAL ENERGY FOR 2779 -TH ITER= -78.605233472035 edel = -0.112366D-06 : SOLVER = SUBMAT + PKOSUGI KI= 30.047504678477 HA= 297.151370358231 XC= -23.851057635608 LO= -621.092892658228 NL= 17.371037487610 EW= 221.768804297483 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2780 65 2 3 ---- TOTAL ENERGY FOR 2780 -TH ITER= -78.605233539028 edel = -0.669930D-07 : SOLVER = SUBMAT + RMM3 KI= 30.047554490838 HA= 297.153030851573 XC= -23.851078376260 LO= -621.094627770721 NL= 17.371082968058 EW= 221.768804297483 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 2780) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03600 22.64 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02700 16.98 36 2 3 11 betar_dot_Psi 0.02500 15.72 10 3 4 8 m_XC_cal_potential 0.02300 14.47 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.81 2 5 6 10 modified_gram_schmidt 0.01100 6.92 2 6 7 22 m_CD_softpart 0.00700 4.40 1 7 8 12 energy_eigen_values 0.00500 3.14 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 2780 )-th iteration 0.15900 / 601.848 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2781 65 2 4 ---- TOTAL ENERGY FOR 2781 -TH ITER= -78.605233588737 edel = -0.497091D-07 : SOLVER = SUBMAT + RMM3 KI= 30.047607261527 HA= 297.155326668302 XC= -23.851096617548 LO= -621.096983465994 NL= 17.371108267492 EW= 221.768804297483 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2782 65 2 5 ---- TOTAL ENERGY FOR 2782 -TH ITER= -78.605233620881 edel = -0.321437D-07 : SOLVER = SUBMAT + RMM3 KI= 30.047686286110 HA= 297.159666954258 XC= -23.851125287852 LO= -621.101433104647 NL= 17.371167233767 EW= 221.768804297483 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2783 65 2 6 ---- TOTAL ENERGY FOR 2783 -TH ITER= -78.605233622672 edel = -0.179114D-08 : SOLVER = SUBMAT + RMM3 KI= 30.047682869780 HA= 297.159521931784 XC= -23.851123095080 LO= -621.101285783827 NL= 17.371166157188 EW= 221.768804297483 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1791D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.984675552810D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 2783 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.316312 5.393712 12.047513 -0.000173 0.000000 0.000969 0.000985 !forc 2 11 9.842171 1.797904 34.356707 0.000173 0.000000 -0.000969 0.000985 !forc 3 2 8.433576 5.393712 10.632071 -0.000162 0.000000 0.000735 0.000753 !forc 4 12 5.724907 1.797904 35.772149 0.000162 0.000000 -0.000735 0.000753 !forc 5 3 3.824346 1.797904 9.308073 -0.000003 0.000000 0.000717 0.000717 !forc 6 13 10.334137 5.393712 37.096146 0.000003 0.000000 -0.000717 0.000717 !forc 7 4 10.493177 1.797904 9.128637 -0.000062 0.000000 0.000595 0.000598 !forc 8 14 3.665306 5.393712 37.275582 0.000062 0.000000 -0.000595 0.000598 !forc 9 6 7.001936 1.797904 6.183502 0.000011 0.000000 0.000509 0.000509 !forc 10 16 7.156546 5.393712 40.220718 -0.000011 0.000000 -0.000509 0.000509 STRESS TENSOR KI 0.0041811410 0.0000000000 0.0000079456 0.0000000000 0.0041995359 0.0000000000 0.0000079456 0.0000000000 0.0042492970 STRESS TENSOR G1 -0.0004150055 -0.0000000000 -0.0000044378 -0.0000000000 -0.0004133505 -0.0000000000 -0.0000044378 -0.0000000000 -0.0004247565 STRESS TENSOR G2 0.0002941079 0.0000000000 0.0000029464 0.0000000000 0.0002940210 0.0000000000 0.0000029464 0.0000000000 0.0002999759 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014148261 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014148261 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014148261 STRESS TENSOR XC -0.0015357237 -0.0000000000 -0.0000014915 -0.0000000000 -0.0015341556 -0.0000000000 -0.0000014915 -0.0000000000 -0.0015396067 STRESS TENSOR LO -0.1261514475 -0.0000000000 0.0011725523 -0.0000000000 -0.1280700619 -0.0000000000 0.0011725523 -0.0000000000 0.1218050260 STRESS TENSOR HA 0.0609563558 0.0000000000 -0.0004048272 0.0000000000 0.0617567637 0.0000000000 -0.0004048272 0.0000000000 -0.0602602493 STRESS TENSOR NL 0.0051198806 0.0000000000 -0.0000521319 0.0000000000 0.0051245976 0.0000000000 -0.0000521319 0.0000000000 0.0050913072 STRESS TENSOR EW 0.0574292230 0.0000000000 -0.0007233968 0.0000000000 0.0585273228 0.0000000000 -0.0007233968 0.0000000000 -0.0693483892 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000005708 -0.0000000000 -0.0000013495 0.0000000000 0.0000040027 -0.0000000000 -0.0000013495 -0.0000000000 -0.0000026150 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000005708 -0.0000000000 -0.0000013495 0.0000000000 0.0000040027 -0.0000000000 -0.0000013495 -0.0000000000 -0.0000026150 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.31631181 5.39371170 12.04751285 0.3045681 0.7500000 0.2596475 !ion 2 8.43357598 5.39371170 10.63207106 0.5933146 0.7500000 0.2293329 !ion 3 3.82434595 1.79790390 9.30807330 0.2696659 0.2500000 0.2006274 !ion 4 10.49317661 1.79790390 9.12863745 0.7376464 0.2500000 0.1970382 !ion 5 0.07425874 1.79790390 6.85782927 0.0061551 0.2500000 0.1477013 !ion 6 7.00193635 1.79790390 6.18350167 0.4922328 0.2500000 0.1334642 !ion 7 0.00651695 5.39371170 4.20530907 0.0010361 0.7500000 0.0905707 !ion 8 7.14186522 5.39371170 3.60427906 0.5016978 0.7500000 0.0779208 !ion 9 3.37714606 5.39371170 1.29257769 0.2371792 0.7500000 0.0279779 !ion 10 10.88909498 5.39371170 1.27904221 0.7643509 0.7500000 0.0279965 !ion 11 9.84217079 1.79790390 34.35670674 0.6954319 0.2500000 0.7403525 !ion 12 5.72490661 1.79790390 35.77214853 0.4066854 0.2500000 0.7706671 !ion 13 10.33413664 5.39371170 37.09614629 0.7303341 0.7500000 0.7993726 !ion 14 3.66530598 5.39371170 37.27558214 0.2623536 0.7500000 0.8029618 !ion 15 -0.16531079 5.39371170 39.57370275 -0.0061551 0.7500000 0.8522987 !ion 16 7.15654625 5.39371170 40.22071792 0.5077672 0.7500000 0.8665358 !ion 17 -0.09756900 1.79790390 42.22622295 -0.0010361 0.2500000 0.9094293 !ion 18 7.01661738 1.79790390 42.79994053 0.4983022 0.2500000 0.9220792 !ion 19 10.78133654 1.79790390 45.11164190 0.7628208 0.2500000 0.9720221 !ion 20 3.26938762 1.79790390 45.12517739 0.2356491 0.2500000 0.9720035 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05123821 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.003358 0.014314 0.021276 0.068426 0.079723 0.096292 ik = 2 0.027193 0.040209 0.046815 0.096333 0.097726 0.127660 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.03300 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 36 3 4 11 betar_dot_Psi 0.02500 10 4 5 16 evolve_WFs_in_subspace 0.01500 2 5 6 26 m_Force_term_drv_of_flmt 0.01500 1 6 7 10 modified_gram_schmidt 0.01200 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00500 2 9 10 23 m_CD_hardpart 0.00100 1 10 11 28 m_Force_term_Elocal_and_Epc 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.304568 0.750000 0.259648 4.3163 5.3937 12.0475 1 1 1 !** 2 0.593315 0.750000 0.229333 8.4336 5.3937 10.6321 1 1 1 !** 3 0.269666 0.250000 0.200627 3.8243 1.7979 9.3081 1 1 1 !** 4 0.737646 0.250000 0.197038 10.4932 1.7979 9.1286 1 1 1 !** 5 0.006155 0.250000 0.147701 0.0743 1.7979 6.8578 1 1 1 !** 6 0.492233 0.250000 0.133464 7.0019 1.7979 6.1835 1 1 1 !** 7 0.001036 0.750000 0.090571 0.0065 5.3937 4.2053 1 1 1 !** 8 0.501698 0.750000 0.077921 7.1419 5.3937 3.6043 1 1 1 !** 9 0.237179 0.750000 0.027978 3.3771 5.3937 1.2926 1 1 1 !** 10 0.764351 0.750000 0.027996 10.8891 5.3937 1.2790 1 1 1 !** 11 0.695432 0.250000 0.740352 9.8422 1.7979 34.3567 1 1 1 !** 12 0.406685 0.250000 0.770667 5.7249 1.7979 35.7721 1 1 1 !** 13 0.730334 0.750000 0.799373 10.3341 5.3937 37.0961 1 1 1 !** 14 0.262354 0.750000 0.802962 3.6653 5.3937 37.2756 1 1 1 !** 15 -0.006155 0.750000 0.852299 -0.1653 5.3937 39.5737 1 1 1 !** 16 0.507767 0.750000 0.866536 7.1565 5.3937 40.2207 1 1 1 !** 17 -0.001036 0.250000 0.909429 -0.0976 1.7979 42.2262 1 1 1 !** 18 0.498302 0.250000 0.922079 7.0166 1.7979 42.7999 1 1 1 !** 19 0.762821 0.250000 0.972022 10.7813 1.7979 45.1116 1 1 1 !** 20 0.235649 0.250000 0.972004 3.2694 1.7979 45.1252 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2495346400 -0.0000000000 -0.0273124275 b_vector -0.0000000000 7.1916155994 -0.0000000000 c_vector -0.0910520436 0.0000000000 46.4315320191 -- stress tensor obtained from iteration_unit_cell 65 -- -0.0000005708 -0.0000000000 -0.0000013495 0.0000000000 0.0000040027 -0.0000000000 -0.0000013495 -0.0000000000 -0.0000026150 -- current cps and pos -- 4.3163118077 5.3937116996 12.0475128498 0.3045680686 0.7500000000 0.2596475029 8.4335759835 5.3937116996 10.6320710575 0.5933146185 0.7500000000 0.2293328576 3.8243459518 1.7979038999 9.3080732981 0.2696658933 0.2500000000 0.2006274211 10.4931766136 1.7979038999 9.1286374531 0.7376463588 0.2500000000 0.1970381757 0.0742587443 1.7979038999 6.8578292662 0.0061550957 0.2500000000 0.1477012943 7.0019363466 1.7979038999 6.1835016718 0.4922328138 0.2500000000 0.1334641670 0.0065169525 5.3937116996 4.2053090740 0.0010360761 0.7500000000 0.0905707219 7.1418652182 5.3937116996 3.6042790639 0.5016977920 0.7500000000 0.0779207898 3.3771460599 5.3937116996 1.2925776906 0.2371792194 0.7500000000 0.0279778757 10.8890949761 5.3937116996 1.2790422065 0.7643508638 0.7500000000 0.0279964590 9.8421707887 1.7979038999 34.3567067418 0.6954319314 0.2500000000 0.7403524971 5.7249066128 1.7979038999 35.7721485341 0.4066853815 0.2500000000 0.7706671424 10.3341366446 5.3937116996 37.0961462936 0.7303341067 0.7500000000 0.7993725789 3.6653059828 5.3937116996 37.2755821385 0.2623536412 0.7500000000 0.8029618243 -0.1653107879 5.3937116996 39.5737027529 -0.0061550957 0.7500000000 0.8522987057 7.1565462498 5.3937116996 40.2207179199 0.5077671862 0.7500000000 0.8665358330 -0.0975689961 1.7979038999 42.2262229451 -0.0010360761 0.2500000000 0.9094292781 7.0166173782 1.7979038999 42.7999405277 0.4983022080 0.2500000000 0.9220792102 10.7813365365 1.7979038999 45.1116419010 0.7628207806 0.2500000000 0.9720221243 3.2693876203 1.7979038999 45.1251773851 0.2356491362 0.2500000000 0.9720035410 -- max. stress : 0.0000040027 -- -- force acting on the unit cell -- a_vector -0.0000080972 -0.0000000000 -0.0000191581 b_vector 0.0000000000 0.0000287856 0.0000000000 c_vector -0.0000626068 0.0000000000 -0.0001212961 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0007254739 -0.0000000000 0.0008058882 b_vector -0.0000000000 -0.0010048285 -0.0000000000 c_vector 0.0026162307 0.0000000000 -0.0040220064 max: 0.0040220064 -- new lattice -- a_vector 14.2502601139 -0.0000000000 -0.0265065394 b_vector -0.0000000000 7.1906107709 -0.0000000000 c_vector -0.0884358129 0.0000000000 46.4275100127 -- new cps and pos -- 4.3172120617 5.3929580782 12.0467139937 0.3045680686 0.7500000000 0.2596475029 8.4346064055 5.3929580782 10.6316268245 0.5933146185 0.7500000000 0.2293328576 3.8250664750 1.7976526927 9.3074836938 0.2696658933 0.2500000000 0.2006274211 10.4942272541 1.7976526927 9.1284394248 0.7376463588 0.2500000000 0.1970381757 0.0746496303 1.7976526927 6.8572401709 0.0061550957 0.2500000000 0.1477012943 7.0026426217 1.7976526927 6.1833615626 0.4922328138 0.2500000000 0.1334641670 0.0067546580 5.3929580782 4.2049456329 0.0010360761 0.7500000000 0.0905707219 7.1424330457 5.3929580782 3.6043699783 0.5016977920 0.7500000000 0.0779207898 3.3773913238 5.3929580782 1.2926563033 0.2371792194 0.7500000000 0.0279778757 10.8897227379 5.3929580782 1.2795455859 0.7643508638 0.7500000000 0.0279964590 9.8446122393 1.7976526927 34.3542894797 0.6954319314 0.2500000000 0.7403524971 5.7272178955 1.7976526927 35.7693766488 0.4066853815 0.2500000000 0.7706671424 10.3367578260 5.3929580782 37.0935197795 0.7303341067 0.7500000000 0.7993725789 3.6675970469 5.3929580782 37.2725640486 0.2623536412 0.7500000000 0.8029618243 -0.1630854432 5.3929580782 39.5702698417 -0.0061550957 0.7500000000 0.8522987057 7.1591816793 5.3929580782 40.2176419107 0.5077671862 0.7500000000 0.8665358330 -0.0951904710 1.7976526927 42.2225643797 -0.0010360761 0.2500000000 0.9094292781 7.0193912553 1.7976526927 42.7966334950 0.4983022080 0.2500000000 0.9220792102 10.7844329772 1.7976526927 45.1083471700 0.7628207806 0.2500000000 0.9720221243 3.2721015631 1.7976526927 45.1214578874 0.2356491362 0.2500000000 0.9720035410 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4409 0.0000 0.0003 14.2503 -0.0000 -0.0884 0.0000 0.8738 0.0000 -0.0000 7.1906 0.0000 0.0008 -0.0000 0.1353 -0.0265 -0.0000 46.4275 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.25028 a2= 7.19061 a3= 46.42759 a.u. a = 90.00000 b = 90.21571 g = 90.00000 deg. axis angle 18.89574 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4409 0.0000 0.0003 14.2503 -0.0000 -0.0884 0.0000 0.8738 0.0000 -0.0000 7.1906 0.0000 0.0008 -0.0000 0.1353 -0.0265 -0.0000 46.4275 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.317212062 5.392958078 12.046713994 0.000000000 2 8.434606405 5.392958078 10.631626825 0.000000000 3 3.825066475 1.797652693 9.307483694 0.000000000 4 10.494227254 1.797652693 9.128439425 0.000000000 5 0.074649630 1.797652693 6.857240171 0.000000000 6 7.002642622 1.797652693 6.183361563 0.000000000 7 0.006754658 5.392958078 4.204945633 0.000000000 8 7.142433046 5.392958078 3.604369978 0.000000000 9 3.377391324 5.392958078 1.292656303 0.000000000 10 10.889722738 5.392958078 1.279545586 0.000000000 11 9.844612239 1.797652693 34.354289480 0.000000000 12 5.727217896 1.797652693 35.769376649 0.000000000 13 10.336757826 5.392958078 37.093519780 0.000000000 14 3.667597047 5.392958078 37.272564049 0.000000000 15 -0.163085443 5.392958078 39.570269842 0.000000000 16 7.159181679 5.392958078 40.217641911 0.000000000 17 -0.095190471 1.797652693 42.222564380 0.000000000 18 7.019391255 1.797652693 42.796633495 0.000000000 19 10.784432977 1.797652693 45.108347170 0.000000000 20 3.272101563 1.797652693 45.121457887 0.000000000 === Symmetrized internal coordinates === 1 0.304568069 0.750000000 0.259647503 2 0.593314619 0.750000000 0.229332858 3 0.269665893 0.250000000 0.200627421 4 0.737646359 0.250000000 0.197038176 5 0.006155096 0.250000000 0.147701294 6 0.492232814 0.250000000 0.133464167 7 0.001036076 0.750000000 0.090570722 8 0.501697792 0.750000000 0.077920790 9 0.237179219 0.750000000 0.027977876 10 0.764350864 0.750000000 0.027996459 11 0.695431931 0.250000000 0.740352497 12 0.406685381 0.250000000 0.770667142 13 0.730334107 0.750000000 0.799372579 14 0.262353641 0.750000000 0.802961824 15 -0.006155096 0.750000000 0.852298706 16 0.507767186 0.750000000 0.866535833 17 -0.001036076 0.250000000 0.909429278 18 0.498302208 0.250000000 0.922079210 19 0.762820781 0.250000000 0.972022124 20 0.235649136 0.250000000 0.972003541 === Lattice parameters === a ,b ,c = 14.25028477 7.19061077 46.42759424 Bohr alpha,beta,gamma = 90.00000000 90.21571199 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 -0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 3.5953 0.0000 1.0000 0.0000 0.5000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 3.5953 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 60 KNXP,KNYP,KNZP = 19 10 60 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 60 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5171 41135 41135 !pwBS kgp_reduced = 41135 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 41135 !kgp = 41135 !kgp_reduced = 41135 !|| ista_kngp, iend_kngp = 1, 2057, mp_kngp = 2057, kngp = 41135 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 630 n_rGpv = 19 10 60 mmdim = 38 20 120 !pwBS: g_list size = 38 20 120 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 80037504 61364992 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 89787776 61365184 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1101 -0.3277 0.0675 -0.2500 -0.3750 0.5000 0.5000 2 -0.1101 -0.1092 0.0675 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5170 5170 6409 !# JJT(=sum(iba)) = 10301 MEAN GRV = 3.99939674 !# pwbs kg_gamma = 0 ! iba( 1) = 5131, nbase( 5131, 1) = 6409 ! iba( 2) = 5170, nbase( 5170, 2) = 5813 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2057, mp_kgpm = 2057, kgpm = 41135 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5131 <> !|| ik = 2 iba( 2) = 5170 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002006999905 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2006999905D-02 alf = 2.166667 aamin = 13.000000 ! kg = 41135 newldg = 13667 Ewald sum = 0.221765615208D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.87000 1 1 2 8 m_XC_cal_potential 0.08700 4 2 3 13 m_ES_WF_in_Rspace(1) 0.03400 42 3 4 15 m_ES_Vnonlocal_W 0.03300 8 4 5 11 betar_dot_Psi 0.02900 12 5 6 2 m_PP_vanderbilt_type 0.01700 2 6 7 10 modified_gram_schmidt 0.01600 4 7 8 16 evolve_WFs_in_subspace 0.01500 2 8 9 26 m_Force_term_drv_of_flmt 0.01500 1 9 10 4 m_PP_local_part 0.01100 1 10 11 12 energy_eigen_values 0.01100 4 11 12 22 m_CD_softpart 0.00700 1 12 13 23 m_CD_hardpart 0.00100 1 13 14 28 m_Force_term_Elocal_and_Epc 0.00100 1 14 15 30 m_CD_wd_chgq 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 2784 66 1 1 ---- TOTAL ENERGY FOR 2784 -TH ITER= -48.728911049353 edel = 0.298763D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.634602510646 HA= 231.702483237268 XC= -21.921028471750 LO= -549.382418462811 NL= 17.471834929384 EW= 221.765615207911 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 842, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 2784) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06800 25.66 6 1 2 17 decide_correction_vector 0.05900 22.26 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 15.85 54 3 4 20 prepare_Hloc_phi 0.03800 14.34 6 4 5 15 m_ES_Vnonlocal_W 0.03500 13.21 8 5 6 11 betar_dot_Psi 0.02400 9.06 10 6 7 8 m_XC_cal_potential 0.02400 9.06 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.66 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01400 5.28 6 9 10 22 m_CD_softpart 0.00700 2.64 1 10 Total cputime of ( 2784 )-th iteration 0.26500 / 603.658 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2785 66 1 2 ---- TOTAL ENERGY FOR 2785 -TH ITER= -75.728985492556 edel = -0.270001D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.803967899374 HA= 319.398225639399 XC= -24.230378891369 LO= -646.234877287323 NL= 20.768942611992 EW= 221.765615207911 PC= 0.000000000000 EN= -0.000480672539 PHYSICALLY CORRECT ENERGY = -75.728745156287 ### Warning(4202): Number of <> = 82, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2786 66 1 3 ---- TOTAL ENERGY FOR 2786 -TH ITER= -77.737698243849 edel = -0.200871D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.710517248120 HA= 314.054201711293 XC= -24.377864895293 LO= -640.565489631498 NL= 19.675322115618 EW= 221.765615207911 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2787 66 1 4 ---- TOTAL ENERGY FOR 2787 -TH ITER= -78.237644959737 edel = -0.499947D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.232147301853 HA= 309.881770187729 XC= -24.276657856336 LO= -635.761843594513 NL= 18.921323793619 EW= 221.765615207911 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2788 66 1 5 ---- TOTAL ENERGY FOR 2788 -TH ITER= -78.448788600209 edel = -0.211144D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.335131344827 HA= 307.048197754985 XC= -23.961420010534 LO= -631.272337943743 NL= 17.636025046344 EW= 221.765615207911 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2789 66 1 6 ---- TOTAL ENERGY FOR 2789 -TH ITER= -78.474487438961 edel = -0.256988D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.319299129891 HA= 306.513276143785 XC= -23.954462677838 LO= -630.700698224225 NL= 17.582482981515 EW= 221.765615207911 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2790 66 1 7 ---- TOTAL ENERGY FOR 2790 -TH ITER= -78.518818316822 edel = -0.443309D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.323916119845 HA= 304.877471904315 XC= -23.957058396888 LO= -629.036470739202 NL= 17.507707587197 EW= 221.765615207911 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2791 66 1 8 ---- TOTAL ENERGY FOR 2791 -TH ITER= -78.536006927519 edel = -0.171886D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.256631109241 HA= 304.087728530885 XC= -23.932570139245 LO= -628.152692728059 NL= 17.439281091749 EW= 221.765615207911 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 700, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2792 66 1 9 ---- TOTAL ENERGY FOR 2792 -TH ITER= -78.582906357012 edel = -0.468994D-01 : SOLVER = SUBMAT + RMM3 KI= 30.162213105124 HA= 300.907424460591 XC= -23.896186183094 LO= -624.926510491731 NL= 17.404537544187 EW= 221.765615207911 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1399, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 2792) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03200 20.00 8 1 2 11 betar_dot_Psi 0.02700 16.88 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02600 16.25 36 3 4 8 m_XC_cal_potential 0.02300 14.37 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.38 2 5 6 10 modified_gram_schmidt 0.01300 8.12 2 6 7 22 m_CD_softpart 0.00700 4.38 1 7 8 12 energy_eigen_values 0.00400 2.50 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 2792 )-th iteration 0.16000 / 605.636 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2793 66 1 10 ---- TOTAL ENERGY FOR 2793 -TH ITER= -78.593219986279 edel = -0.103136D-01 : SOLVER = SUBMAT + RMM3 KI= 30.123220423225 HA= 299.646040722270 XC= -23.882023140525 LO= -623.639022557298 NL= 17.392949358137 EW= 221.765615207911 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 125, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2794 66 1 11 ---- TOTAL ENERGY FOR 2794 -TH ITER= -78.590240891360 edel = 0.297909D-02 : SOLVER = SUBMAT + RMM3 KI= 30.158273393349 HA= 300.377960648421 XC= -23.894695752478 LO= -624.421968889397 NL= 17.424574500834 EW= 221.765615207911 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2276, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2795 66 1 12 ---- TOTAL ENERGY FOR 2795 -TH ITER= -78.593054539268 edel = -0.281365D-02 : SOLVER = SUBMAT + RMM3 KI= 30.153612130613 HA= 299.860937610862 XC= -23.892276798137 LO= -623.906199974396 NL= 17.425257283880 EW= 221.765615207911 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3898, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2796 66 1 13 ---- TOTAL ENERGY FOR 2796 -TH ITER= -78.603294185319 edel = -0.102396D-01 : SOLVER = SUBMAT + RMM3 KI= 30.099280057969 HA= 298.057116854880 XC= -23.870657094499 LO= -622.054992159777 NL= 17.400342948197 EW= 221.765615207911 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4728, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2797 66 1 14 ---- TOTAL ENERGY FOR 2797 -TH ITER= -78.604553431588 edel = -0.125925D-02 : SOLVER = SUBMAT + RMM3 KI= 30.067703956535 HA= 297.004363969909 XC= -23.857829755762 LO= -620.965987845367 NL= 17.381581035185 EW= 221.765615207911 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3144, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2798 66 1 15 ---- TOTAL ENERGY FOR 2798 -TH ITER= -78.604990170522 edel = -0.436739D-03 : SOLVER = SUBMAT + RMM3 KI= 30.050268356605 HA= 297.195528832156 XC= -23.851914168940 LO= -621.126580410566 NL= 17.362092012311 EW= 221.765615207911 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2735, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2799 66 1 16 ---- TOTAL ENERGY FOR 2799 -TH ITER= -78.605061033563 edel = -0.708630D-04 : SOLVER = SUBMAT + RMM3 KI= 30.048506841181 HA= 297.112607115204 XC= -23.851372260854 LO= -621.046680415418 NL= 17.366262478413 EW= 221.765615207911 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2800 66 1 17 ---- TOTAL ENERGY FOR 2800 -TH ITER= -78.605094812312 edel = -0.337787D-04 : SOLVER = SUBMAT + RMM3 KI= 30.056604156738 HA= 297.407156690954 XC= -23.854961340843 LO= -621.352637393357 NL= 17.373127866285 EW= 221.765615207911 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2801 66 1 18 ---- TOTAL ENERGY FOR 2801 -TH ITER= -78.605148045905 edel = -0.532336D-04 : SOLVER = SUBMAT + RMM3 KI= 30.053036020202 HA= 297.350080246119 XC= -23.853522569517 LO= -621.292314263327 NL= 17.371957312708 EW= 221.765615207911 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2802 66 1 19 ---- TOTAL ENERGY FOR 2802 -TH ITER= -78.605190046964 edel = -0.420011D-04 : SOLVER = SUBMAT + RMM3 KI= 30.052801105555 HA= 297.283515325407 XC= -23.853231556992 LO= -621.227235737062 NL= 17.373345608217 EW= 221.765615207911 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2803 66 1 20 ---- TOTAL ENERGY FOR 2803 -TH ITER= -78.605212205714 edel = -0.221587D-04 : SOLVER = SUBMAT + RMM3 KI= 30.050698467047 HA= 297.202313806486 XC= -23.852379025843 LO= -621.143495144447 NL= 17.372034483133 EW= 221.765615207911 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2804 66 1 21 ---- TOTAL ENERGY FOR 2804 -TH ITER= -78.605217758746 edel = -0.555303D-05 : SOLVER = SUBMAT + RMM3 KI= 30.049924472373 HA= 297.155947459839 XC= -23.852066346227 LO= -621.096292628097 NL= 17.371654075455 EW= 221.765615207911 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2805 66 1 22 ---- TOTAL ENERGY FOR 2805 -TH ITER= -78.605216819754 edel = 0.938992D-06 : SOLVER = SUBMAT + RMM3 KI= 30.049294110206 HA= 297.127612520240 XC= -23.851799801172 LO= -621.067343135513 NL= 17.371404278574 EW= 221.765615207911 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2806 66 1 23 ---- TOTAL ENERGY FOR 2806 -TH ITER= -78.605218076374 edel = -0.125662D-05 : SOLVER = SUBMAT + RMM3 KI= 30.049527690549 HA= 297.133853528975 XC= -23.851900781805 LO= -621.073889875780 NL= 17.371576153776 EW= 221.765615207911 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2807 66 1 24 ---- TOTAL ENERGY FOR 2807 -TH ITER= -78.605218374717 edel = -0.298343D-06 : SOLVER = SUBMAT + RMM3 KI= 30.049461507284 HA= 297.133355165659 XC= -23.851870336521 LO= -621.073307631910 NL= 17.371527712860 EW= 221.765615207911 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2808 66 1 25 ---- TOTAL ENERGY FOR 2808 -TH ITER= -78.605219653459 edel = -0.127874D-05 : SOLVER = SUBMAT + RMM3 KI= 30.049840175430 HA= 297.153819947544 XC= -23.852021613874 LO= -621.094191964184 NL= 17.371718593714 EW= 221.765615207911 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2809 66 1 26 ---- TOTAL ENERGY FOR 2809 -TH ITER= -78.605219744516 edel = -0.910574D-07 : SOLVER = SUBMAT + RMM3 KI= 30.049998277072 HA= 297.161485152064 XC= -23.852079942767 LO= -621.102020036497 NL= 17.371781597700 EW= 221.765615207911 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2810 66 1 27 ---- TOTAL ENERGY FOR 2810 -TH ITER= -78.605219842177 edel = -0.976604D-07 : SOLVER = SUBMAT + RMM3 KI= 30.049902340430 HA= 297.156509372648 XC= -23.852040837311 LO= -621.096939484872 NL= 17.371733559017 EW= 221.765615207911 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2811 66 1 28 ---- TOTAL ENERGY FOR 2811 -TH ITER= -78.605219891731 edel = -0.495543D-07 : SOLVER = SUBMAT + RMM3 KI= 30.049942382053 HA= 297.159520522776 XC= -23.852053186301 LO= -621.099986318634 NL= 17.371741500463 EW= 221.765615207911 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2812 66 1 29 ---- TOTAL ENERGY FOR 2812 -TH ITER= -78.605219922134 edel = -0.304027D-07 : SOLVER = SUBMAT + RMM3 KI= 30.049948790368 HA= 297.159630095181 XC= -23.852055343276 LO= -621.100105799552 NL= 17.371747127235 EW= 221.765615207911 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2813 66 1 30 ---- TOTAL ENERGY FOR 2813 -TH ITER= -78.605219931634 edel = -0.950021D-08 : SOLVER = SUBMAT + RMM3 KI= 30.049937118268 HA= 297.159128197139 XC= -23.852050629055 LO= -621.099591730186 NL= 17.371741904289 EW= 221.765615207911 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2814 66 1 31 ---- TOTAL ENERGY FOR 2814 -TH ITER= -78.605219940973 edel = -0.933917D-08 : SOLVER = SUBMAT + RMM3 KI= 30.049916820940 HA= 297.157893554336 XC= -23.852042459925 LO= -621.098336662441 NL= 17.371733598206 EW= 221.765615207911 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2815 66 1 32 ---- TOTAL ENERGY FOR 2815 -TH ITER= -78.605219943488 edel = -0.251484D-08 : SOLVER = SUBMAT + RMM3 KI= 30.049910866583 HA= 297.157743851744 XC= -23.852040307379 LO= -621.098180889414 NL= 17.371731327067 EW= 221.765615207911 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2816 66 1 33 ---- TOTAL ENERGY FOR 2816 -TH ITER= -78.605219946238 edel = -0.275016D-08 : SOLVER = SUBMAT + RMM3 KI= 30.049910222471 HA= 297.157760387867 XC= -23.852040015441 LO= -621.098197215931 NL= 17.371731466885 EW= 221.765615207911 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2817 66 1 34 ---- TOTAL ENERGY FOR 2817 -TH ITER= -78.605219947117 edel = -0.879183D-09 : SOLVER = SUBMAT + RMM3 KI= 30.049905927232 HA= 297.157514273393 XC= -23.852038407767 LO= -621.097947416412 NL= 17.371730468526 EW= 221.765615207911 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.8792D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.101968608572D-02 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 2817 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.317212 5.392958 12.046714 -0.000176 0.000000 0.001004 0.001020 !forc 2 11 9.844612 1.797653 34.354289 0.000176 0.000000 -0.001004 0.001020 !forc 3 2 8.434606 5.392958 10.631627 -0.000195 0.000000 0.000753 0.000778 !forc 4 12 5.727218 1.797653 35.769377 0.000195 0.000000 -0.000753 0.000778 !forc 5 3 3.825066 1.797653 9.307484 -0.000030 0.000000 0.000702 0.000703 !forc 6 13 10.336758 5.392958 37.093520 0.000030 0.000000 -0.000702 0.000703 !forc 7 4 10.494227 1.797653 9.128439 -0.000048 0.000000 0.000585 0.000587 !forc 8 14 3.667597 5.392958 37.272564 0.000048 0.000000 -0.000585 0.000587 !forc 9 5 0.074650 1.797653 6.857240 0.000062 0.000000 0.000543 0.000546 !forc 10 15 -0.163085 5.392958 39.570270 -0.000062 0.000000 -0.000543 0.000546 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 41135 newldg = 13667 Ewald sum = 0.221574483517D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 2817) >> no id subroutine name time(sec) r(%) count no(2) 1 8 m_XC_cal_potential 0.03500 16.83 3 1 2 15 m_ES_Vnonlocal_W 0.03500 16.83 8 2 3 13 m_ES_WF_in_Rspace(1) 0.03200 15.38 42 3 4 11 betar_dot_Psi 0.02800 13.46 12 4 5 10 modified_gram_schmidt 0.01600 7.69 4 5 6 16 evolve_WFs_in_subspace 0.01500 7.21 2 6 7 26 m_Force_term_drv_of_flmt 0.01500 7.21 1 7 8 12 energy_eigen_values 0.01200 5.77 4 8 9 22 m_CD_softpart 0.00700 3.37 1 9 10 25 m_CD_mix_pulay 0.00100 0.48 1 10 Total cputime of ( 2817 )-th iteration 0.20800 / 609.705 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2818 66 2 1 ---- TOTAL ENERGY FOR 2818 -TH ITER= -78.605242029147 edel = -0.220820D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.046655031598 HA= 296.970458617140 XC= -23.850709871407 LO= -620.716768702043 NL= 17.370639378537 EW= 221.574483517029 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 2818) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06200 23.94 6 1 2 17 decide_correction_vector 0.05400 20.85 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04100 15.83 54 3 4 20 prepare_Hloc_phi 0.04000 15.44 6 4 5 15 m_ES_Vnonlocal_W 0.03800 14.67 8 5 6 8 m_XC_cal_potential 0.02300 8.88 2 6 7 11 betar_dot_Psi 0.02100 8.11 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.79 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.63 6 9 10 22 m_CD_softpart 0.00800 3.09 1 10 Total cputime of ( 2818 )-th iteration 0.25900 / 609.964 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2819 66 2 2 ---- TOTAL ENERGY FOR 2819 -TH ITER= -78.605242123350 edel = -0.942032D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.046548209363 HA= 296.960949890565 XC= -23.850674004222 LO= -620.707316328414 NL= 17.370766592329 EW= 221.574483517029 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2820 66 2 3 ---- TOTAL ENERGY FOR 2820 -TH ITER= -78.605242189075 edel = -0.657251D-07 : SOLVER = SUBMAT + RMM3 KI= 30.046600117732 HA= 296.962525548291 XC= -23.850695438439 LO= -620.708968203677 NL= 17.370812269989 EW= 221.574483517029 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 2820) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03400 21.25 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02600 16.25 36 2 3 11 betar_dot_Psi 0.02500 15.62 10 3 4 8 m_XC_cal_potential 0.02200 13.75 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.38 2 5 6 10 modified_gram_schmidt 0.01300 8.12 2 6 7 22 m_CD_softpart 0.00700 4.38 1 7 8 12 energy_eigen_values 0.00500 3.12 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 2820 )-th iteration 0.16000 / 610.383 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2821 66 2 4 ---- TOTAL ENERGY FOR 2821 -TH ITER= -78.605242241431 edel = -0.523562D-07 : SOLVER = SUBMAT + RMM3 KI= 30.046651351494 HA= 296.964819934172 XC= -23.850713154473 LO= -620.711320274891 NL= 17.370836385238 EW= 221.574483517029 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2822 66 2 5 ---- TOTAL ENERGY FOR 2822 -TH ITER= -78.605242279417 edel = -0.379857D-07 : SOLVER = SUBMAT + RMM3 KI= 30.046729636665 HA= 296.969267849610 XC= -23.850741619973 LO= -620.715875320061 NL= 17.370893657313 EW= 221.574483517029 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2823 66 2 6 ---- TOTAL ENERGY FOR 2823 -TH ITER= -78.605242281162 edel = -0.174461D-08 : SOLVER = SUBMAT + RMM3 KI= 30.046728369479 HA= 296.969225232917 XC= -23.850740313484 LO= -620.715832626401 NL= 17.370893539299 EW= 221.574483517029 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1745D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.960316475723D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 2823 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.316596 5.392958 12.050229 -0.000172 0.000000 0.000945 0.000960 !forc 2 11 9.845228 1.797653 34.350774 0.000172 0.000000 -0.000945 0.000960 !forc 3 2 8.433923 5.392958 10.634264 -0.000162 0.000000 0.000717 0.000735 !forc 4 12 5.727901 1.797653 35.766740 0.000162 0.000000 -0.000717 0.000735 !forc 5 3 3.824960 1.797653 9.309942 0.000001 0.000000 0.000708 0.000708 !forc 6 13 10.336864 5.392958 37.091062 -0.000001 0.000000 -0.000708 0.000708 !forc 7 4 10.494058 1.797653 9.130486 -0.000066 0.000000 0.000587 0.000590 !forc 8 14 3.667766 5.392958 37.270517 0.000066 0.000000 -0.000587 0.000590 !forc 9 6 7.002698 1.797653 6.185242 -0.000001 0.000000 0.000497 0.000497 !forc 10 16 7.159126 5.392958 40.215762 0.000001 0.000000 -0.000497 0.000497 STRESS TENSOR KI 0.0041816122 0.0000000000 0.0000078494 0.0000000000 0.0042005603 0.0000000000 0.0000078494 0.0000000000 0.0042496135 STRESS TENSOR G1 -0.0004150791 -0.0000000000 -0.0000044392 -0.0000000000 -0.0004134289 0.0000000000 -0.0000044392 0.0000000000 -0.0004248090 STRESS TENSOR G2 0.0002941600 0.0000000000 0.0000029473 0.0000000000 0.0002940764 0.0000000000 0.0000029473 0.0000000000 0.0003000132 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014150495 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014150495 0.0000000000 -0.0000000000 0.0000000000 -0.0014150495 STRESS TENSOR XC -0.0015359686 -0.0000000000 -0.0000014919 -0.0000000000 -0.0015344020 0.0000000000 -0.0000014919 0.0000000000 -0.0015398453 STRESS TENSOR LO -0.1260906921 -0.0000000000 0.0011589213 -0.0000000000 -0.1280112952 0.0000000000 0.0011589213 0.0000000000 0.1217435032 STRESS TENSOR HA 0.0609264813 0.0000000000 -0.0003980689 0.0000000000 0.0617276897 0.0000000000 -0.0003980689 0.0000000000 -0.0602304876 STRESS TENSOR NL 0.0051205879 0.0000000000 -0.0000521451 0.0000000000 0.0051254057 0.0000000000 -0.0000521451 0.0000000000 0.0050922125 STRESS TENSOR EW 0.0573971573 0.0000000000 -0.0007164760 0.0000000000 0.0584962826 0.0000000000 -0.0007164760 0.0000000000 -0.0693179621 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000008220 0.0000000000 -0.0000014112 0.0000000000 0.0000042410 0.0000000000 -0.0000014112 0.0000000000 -0.0000029657 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000008220 0.0000000000 -0.0000014112 0.0000000000 0.0000042410 0.0000000000 -0.0000014112 0.0000000000 -0.0000029657 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.31659594 5.39295808 12.05022931 0.3045253 0.7500000 0.2597232 !ion 2 8.43392300 5.39295808 10.63426369 0.5932670 0.7500000 0.2293896 !ion 3 3.82496035 1.79765269 9.30994174 0.2696588 0.2500000 0.2006804 !ion 4 10.49405799 1.79765269 9.13048603 0.7376348 0.2500000 0.1970823 !ion 5 0.07486707 1.79765269 6.85914050 0.0061706 0.2500000 0.1477422 !ion 6 7.00269814 1.79765269 6.18524179 0.4922370 0.2500000 0.1335047 !ion 7 0.00657067 5.39295808 4.20591611 0.0010233 0.7500000 0.0905916 !ion 8 7.14235992 5.39295808 3.60523888 0.5016928 0.7500000 0.0779395 !ion 9 3.37753171 5.39295808 1.29320809 0.2371891 0.7500000 0.0279898 !ion 10 10.88977480 5.39295808 1.27996661 0.7643546 0.7500000 0.0280055 !ion 11 9.84522836 1.79765269 34.35077416 0.6954747 0.2500000 0.7402768 !ion 12 5.72790131 1.79765269 35.76673979 0.4067330 0.2500000 0.7706104 !ion 13 10.33686395 5.39295808 37.09106174 0.7303412 0.7500000 0.7993196 !ion 14 3.66776631 5.39295808 37.27051744 0.2623652 0.7500000 0.8029177 !ion 15 -0.16330288 5.39295808 39.56836951 -0.0061706 0.7500000 0.8522578 !ion 16 7.15912616 5.39295808 40.21576169 0.5077630 0.7500000 0.8664953 !ion 17 -0.09500648 1.79765269 42.22159391 -0.0010233 0.2500000 0.9094084 !ion 18 7.01946438 1.79765269 42.79576459 0.4983072 0.2500000 0.9220605 !ion 19 10.78429259 1.79765269 45.10779539 0.7628109 0.2500000 0.9720102 !ion 20 3.27204950 1.79765269 45.12103686 0.2356454 0.2500000 0.9719945 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05162606 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.003403 0.014341 0.021298 0.068465 0.079757 0.096328 ik = 2 0.027229 0.040232 0.046842 0.096391 0.097797 0.127725 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 10 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.03400 8 2 3 13 m_ES_WF_in_Rspace(1) 0.03100 36 3 4 11 betar_dot_Psi 0.02300 10 4 5 16 evolve_WFs_in_subspace 0.01500 2 5 6 26 m_Force_term_drv_of_flmt 0.01500 1 6 7 10 modified_gram_schmidt 0.01400 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00600 2 9 10 28 m_Force_term_Elocal_and_Epc 0.00100 1 10 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.304525 0.750000 0.259723 4.3166 5.3930 12.0502 1 1 1 !** 2 0.593267 0.750000 0.229390 8.4339 5.3930 10.6343 1 1 1 !** 3 0.269659 0.250000 0.200680 3.8250 1.7977 9.3099 1 1 1 !** 4 0.737635 0.250000 0.197082 10.4941 1.7977 9.1305 1 1 1 !** 5 0.006171 0.250000 0.147742 0.0749 1.7977 6.8591 1 1 1 !** 6 0.492237 0.250000 0.133505 7.0027 1.7977 6.1852 1 1 1 !** 7 0.001023 0.750000 0.090592 0.0066 5.3930 4.2059 1 1 1 !** 8 0.501693 0.750000 0.077940 7.1424 5.3930 3.6052 1 1 1 !** 9 0.237189 0.750000 0.027990 3.3775 5.3930 1.2932 1 1 1 !** 10 0.764355 0.750000 0.028006 10.8898 5.3930 1.2800 1 1 1 !** 11 0.695475 0.250000 0.740277 9.8452 1.7977 34.3508 1 1 1 !** 12 0.406733 0.250000 0.770610 5.7279 1.7977 35.7667 1 1 1 !** 13 0.730341 0.750000 0.799320 10.3369 5.3930 37.0911 1 1 1 !** 14 0.262365 0.750000 0.802918 3.6678 5.3930 37.2705 1 1 1 !** 15 -0.006171 0.750000 0.852258 -0.1633 5.3930 39.5684 1 1 1 !** 16 0.507763 0.750000 0.866495 7.1591 5.3930 40.2158 1 1 1 !** 17 -0.001023 0.250000 0.909408 -0.0950 1.7977 42.2216 1 1 1 !** 18 0.498307 0.250000 0.922060 7.0195 1.7977 42.7958 1 1 1 !** 19 0.762811 0.250000 0.972010 10.7843 1.7977 45.1078 1 1 1 !** 20 0.235645 0.250000 0.971994 3.2720 1.7977 45.1210 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2502601139 -0.0000000000 -0.0265065394 b_vector -0.0000000000 7.1906107709 -0.0000000000 c_vector -0.0884358129 0.0000000000 46.4275100127 -- stress tensor obtained from iteration_unit_cell 66 -- -0.0000008220 0.0000000000 -0.0000014112 0.0000000000 0.0000042410 0.0000000000 -0.0000014112 0.0000000000 -0.0000029657 -- current cps and pos -- 4.3165959387 5.3929580782 12.0502293100 0.3045253024 0.7500000000 0.2597231947 8.4339229955 5.3929580782 10.6342636859 0.5932670131 0.7500000000 0.2293896256 3.8249603548 1.7976526927 9.3099417358 0.2696587750 0.2500000000 0.2006803607 10.4940579911 1.7976526927 9.1304860310 0.7376347545 0.2500000000 0.1970822509 0.0748670713 1.7976526927 6.8591405042 0.0061706085 0.2500000000 0.1477422344 7.0026981443 1.7976526927 6.1852417877 0.4922369614 0.2500000000 0.1335046675 0.0065706684 5.3929580782 4.2059161053 0.0010232944 0.7500000000 0.0905916175 7.1423599210 5.3929580782 3.6052388791 0.5016927766 0.7500000000 0.0779395022 3.3775317120 5.3929580782 1.2932080854 0.2371891448 0.7500000000 0.0279897662 10.8897747962 5.3929580782 1.2799666124 0.7643545732 0.7500000000 0.0280055296 9.8452283623 1.7976526927 34.3507741633 0.6954746976 0.2500000000 0.7402768053 5.7279013055 1.7976526927 35.7667397875 0.4067329869 0.2500000000 0.7706103744 10.3368639462 5.3929580782 37.0910617376 0.7303412250 0.7500000000 0.7993196393 3.6677663099 5.3929580782 37.2705174423 0.2623652455 0.7500000000 0.8029177491 -0.1633028842 5.3929580782 39.5683695085 -0.0061706085 0.7500000000 0.8522577656 7.1591261567 5.3929580782 40.2157616857 0.5077630386 0.7500000000 0.8664953325 -0.0950064813 1.7976526927 42.2215939073 -0.0010232944 0.2500000000 0.9094083825 7.0194643800 1.7976526927 42.7957645943 0.4983072234 0.2500000000 0.9220604978 10.7842925890 1.7976526927 45.1077953879 0.7628108552 0.2500000000 0.9720102338 3.2720495047 1.7976526927 45.1210368609 0.2356454268 0.2500000000 0.9719944704 -- max. stress : 0.0000042410 -- -- force acting on the unit cell -- a_vector -0.0000116758 -0.0000000000 -0.0000200317 b_vector 0.0000000000 0.0000304955 0.0000000000 c_vector -0.0000654469 0.0000000000 -0.0001375668 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0008702671 -0.0000000000 0.0009721929 b_vector -0.0000000000 -0.0012126747 -0.0000000000 c_vector 0.0031562124 0.0000000000 -0.0048228606 max: 0.0048228606 -- new lattice -- a_vector 14.2511303810 -0.0000000000 -0.0255343465 b_vector -0.0000000000 7.1893980962 -0.0000000000 c_vector -0.0852796005 0.0000000000 46.4226871521 -- new cps and pos -- 4.3176806986 5.3920485722 12.0492727586 0.3045253024 0.7500000000 0.2597231947 8.4351632987 5.3920485722 10.6337341416 0.5932670131 0.7500000000 0.2293896256 3.8258284198 1.7973495241 9.3092360427 0.2696587750 0.2500000000 0.2006803607 10.4953219638 1.7973495241 9.1302526540 0.7376347545 0.2500000000 0.1970822509 0.0753387473 1.7973495241 6.8584339630 0.0061706085 0.2500000000 0.1477422344 7.0035478910 1.7973495241 6.1850764625 0.4922369614 0.2500000000 0.1335046675 0.0068574853 5.3920485722 4.2054801894 0.0010232944 0.7500000000 0.0905916175 7.1430425213 5.3920485722 3.6053507299 0.5016927766 0.7500000000 0.0779395022 3.3778264716 5.3920485722 1.2933036882 0.2371891448 0.7500000000 0.0279897662 10.8905283803 5.3920485722 1.2805746457 0.7643545732 0.7500000000 0.0280055296 9.8481700818 1.7973495241 34.3478800470 0.6954746976 0.2500000000 0.7402768053 5.7306874818 1.7973495241 35.7634186639 0.4067329869 0.2500000000 0.7706103744 10.3400223607 5.3920485722 37.0879167629 0.7303412250 0.7500000000 0.7993196393 3.6705288167 5.3920485722 37.2669001516 0.2623652455 0.7500000000 0.8029177491 -0.1606183478 5.3920485722 39.5642531891 -0.0061706085 0.7500000000 0.8522577656 7.1623028894 5.3920485722 40.2120763431 0.5077630386 0.7500000000 0.8664953325 -0.0921370859 1.7973495241 42.2172069626 -0.0010232944 0.2500000000 0.9094083825 7.0228082591 1.7973495241 42.7918020757 0.4983072234 0.2500000000 0.9220604978 10.7880243089 1.7973495241 45.1038491173 0.7628108552 0.2500000000 0.9720102338 3.2753224002 1.7973495241 45.1165781599 0.2356454268 0.2500000000 0.9719944704 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4409 0.0000 0.0002 14.2511 -0.0000 -0.0853 0.0000 0.8740 0.0000 -0.0000 7.1894 0.0000 0.0008 -0.0000 0.1353 -0.0255 -0.0000 46.4227 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.25115 a2= 7.18940 a3= 46.42277 a.u. a = 90.00000 b = 90.20791 g = 90.00000 deg. axis angle 18.90056 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4409 0.0000 0.0002 14.2511 -0.0000 -0.0853 0.0000 0.8740 0.0000 -0.0000 7.1894 0.0000 0.0008 -0.0000 0.1353 -0.0255 -0.0000 46.4227 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.317680699 5.392048572 12.049272759 0.000000000 2 8.435163299 5.392048572 10.633734142 0.000000000 3 3.825828420 1.797349524 9.309236043 0.000000000 4 10.495321964 1.797349524 9.130252654 0.000000000 5 0.075338747 1.797349524 6.858433963 0.000000000 6 7.003547891 1.797349524 6.185076463 0.000000000 7 0.006857485 5.392048572 4.205480189 0.000000000 8 7.143042521 5.392048572 3.605350730 0.000000000 9 3.377826472 5.392048572 1.293303688 0.000000000 10 10.890528380 5.392048572 1.280574646 0.000000000 11 9.848170082 1.797349524 34.347880047 0.000000000 12 5.730687482 1.797349524 35.763418664 0.000000000 13 10.340022361 5.392048572 37.087916763 0.000000000 14 3.670528817 5.392048572 37.266900152 0.000000000 15 -0.160618348 5.392048572 39.564253189 0.000000000 16 7.162302889 5.392048572 40.212076343 0.000000000 17 -0.092137086 1.797349524 42.217206963 0.000000000 18 7.022808259 1.797349524 42.791802076 0.000000000 19 10.788024309 1.797349524 45.103849117 0.000000000 20 3.275322400 1.797349524 45.116578160 0.000000000 === Symmetrized internal coordinates === 1 0.304525302 0.750000000 0.259723195 2 0.593267013 0.750000000 0.229389626 3 0.269658775 0.250000000 0.200680361 4 0.737634754 0.250000000 0.197082251 5 0.006170608 0.250000000 0.147742234 6 0.492236961 0.250000000 0.133504667 7 0.001023294 0.750000000 0.090591618 8 0.501692777 0.750000000 0.077939502 9 0.237189145 0.750000000 0.027989766 10 0.764354573 0.750000000 0.028005530 11 0.695474698 0.250000000 0.740276805 12 0.406732987 0.250000000 0.770610374 13 0.730341225 0.750000000 0.799319639 14 0.262365246 0.750000000 0.802917749 15 -0.006170608 0.750000000 0.852257766 16 0.507763039 0.750000000 0.866495333 17 -0.001023294 0.250000000 0.909408382 18 0.498307223 0.250000000 0.922060498 19 0.762810855 0.250000000 0.972010234 20 0.235645427 0.250000000 0.971994470 === Lattice parameters === a ,b ,c = 14.25115326 7.18939810 46.42276548 Bohr alpha,beta,gamma = 90.00000000 90.20791275 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 3.5947 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 3.5947 -0.0000 -1.0000 -0.0000 0.5000 0.0000 -0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 60 KNXP,KNYP,KNZP = 19 10 60 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 60 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5167 41127 41127 !pwBS kgp_reduced = 41127 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 41127 !kgp = 41127 !kgp_reduced = 41127 !|| ista_kngp, iend_kngp = 1, 2057, mp_kngp = 2057, kngp = 41127 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 630 n_rGpv = 19 10 60 mmdim = 38 20 120 !pwBS: g_list size = 38 20 120 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 80035200 54271040 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 78132800 80038464 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1101 -0.3277 0.0675 -0.2500 -0.3750 0.5000 0.5000 2 -0.1101 -0.1092 0.0675 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5170 5170 6413 !# JJT(=sum(iba)) = 10301 MEAN GRV = 3.99971697 !# pwbs kg_gamma = 0 ! iba( 1) = 5131, nbase( 5131, 1) = 6413 ! iba( 2) = 5170, nbase( 5170, 2) = 5813 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2057, mp_kgpm = 2057, kgpm = 41127 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5131 <> !|| ik = 2 iba( 2) = 5170 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002007423880 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2007423880D-02 alf = 2.166667 aamin = 13.000000 ! kg = 41127 newldg = 13655 Ewald sum = 0.221570956507D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 14 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.87800 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 13 m_ES_WF_in_Rspace(1) 0.03700 42 3 4 15 m_ES_Vnonlocal_W 0.03400 8 4 5 11 betar_dot_Psi 0.02900 12 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 10 modified_gram_schmidt 0.01700 4 7 8 16 evolve_WFs_in_subspace 0.01500 2 8 9 26 m_Force_term_drv_of_flmt 0.01500 1 9 10 12 energy_eigen_values 0.01200 4 10 11 4 m_PP_local_part 0.01000 1 11 12 22 m_CD_softpart 0.00700 1 12 13 1 m_IS_symm_check_of_pos 0.00100 1 13 14 28 m_Force_term_Elocal_and_Epc 0.00100 1 14 <> ---- iteration(total, unitcell, ionic, elelctronic) = 2824 67 1 1 ---- TOTAL ENERGY FOR 2824 -TH ITER= -48.646217531772 edel = 0.299590D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.584386484967 HA= 230.576908380789 XC= -21.907528357260 LO= -547.923036379509 NL= 17.452095832360 EW= 221.570956506881 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 827, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 2824) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05700 22.01 6 1 2 17 decide_correction_vector 0.05500 21.24 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.22 54 3 4 15 m_ES_Vnonlocal_W 0.04200 16.22 8 4 5 20 prepare_Hloc_phi 0.04000 15.44 6 5 6 11 betar_dot_Psi 0.03000 11.58 10 6 7 8 m_XC_cal_potential 0.02300 8.88 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.02 2 8 9 22 m_CD_softpart 0.00800 3.09 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.70 6 10 Total cputime of ( 2824 )-th iteration 0.25900 / 612.210 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2825 67 1 2 ---- TOTAL ENERGY FOR 2825 -TH ITER= -75.665710414753 edel = -0.270195D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.813248966150 HA= 320.074988792870 XC= -24.227661577770 LO= -646.624513146653 NL= 20.727301767588 EW= 221.570956506881 PC= 0.000000000000 EN= -0.000031723820 PHYSICALLY CORRECT ENERGY = -75.665694552843 ### Warning(4202): Number of <> = 90, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2826 67 1 3 ---- TOTAL ENERGY FOR 2826 -TH ITER= -77.733196057876 edel = -0.206749D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.714951849581 HA= 313.799915480872 XC= -24.375948187082 LO= -640.118289374728 NL= 19.675217666599 EW= 221.570956506881 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2827 67 1 4 ---- TOTAL ENERGY FOR 2827 -TH ITER= -78.235047554714 edel = -0.501851D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.234852534739 HA= 309.670788975110 XC= -24.276892569760 LO= -635.359149435502 NL= 18.924396433817 EW= 221.570956506881 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2828 67 1 5 ---- TOTAL ENERGY FOR 2828 -TH ITER= -78.448867871125 edel = -0.213820D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.332047445368 HA= 306.839191681934 XC= -23.960158326291 LO= -630.863136723701 NL= 17.632231544683 EW= 221.570956506881 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2829 67 1 6 ---- TOTAL ENERGY FOR 2829 -TH ITER= -78.475006023299 edel = -0.261382D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.318189005513 HA= 306.304447976465 XC= -23.953980879709 LO= -630.295857842424 NL= 17.581239209975 EW= 221.570956506881 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2830 67 1 7 ---- TOTAL ENERGY FOR 2830 -TH ITER= -78.519256353764 edel = -0.442503D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.322850697355 HA= 304.664619788580 XC= -23.956743965418 LO= -628.629250311660 NL= 17.508310930497 EW= 221.570956506881 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 2830) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06200 23.22 6 1 2 17 decide_correction_vector 0.05600 20.97 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 16.48 54 3 4 15 m_ES_Vnonlocal_W 0.04300 16.10 8 4 5 20 prepare_Hloc_phi 0.04000 14.98 6 5 6 11 betar_dot_Psi 0.03100 11.61 10 6 7 8 m_XC_cal_potential 0.02300 8.61 2 7 8 16 evolve_WFs_in_subspace 0.01300 4.87 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.62 6 9 10 22 m_CD_softpart 0.00700 2.62 1 10 Total cputime of ( 2830 )-th iteration 0.26700 / 613.775 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2831 67 1 8 ---- TOTAL ENERGY FOR 2831 -TH ITER= -78.535332736864 edel = -0.160764D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.258202351177 HA= 303.930366619053 XC= -23.933119307662 LO= -627.803272928932 NL= 17.441534022619 EW= 221.570956506881 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 728, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2832 67 1 9 ---- TOTAL ENERGY FOR 2832 -TH ITER= -78.582587951374 edel = -0.472552D-01 : SOLVER = SUBMAT + RMM3 KI= 30.160839093726 HA= 300.743404979335 XC= -23.895538647810 LO= -624.564408124065 NL= 17.402158240558 EW= 221.570956506881 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1335, (node 0) = 0 << CPU Time Consumption -- TOP 8 Subroutines ( 2832) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.16 8 1 2 11 betar_dot_Psi 0.03100 19.50 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 16.98 36 3 4 8 m_XC_cal_potential 0.02400 15.09 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.81 2 5 6 22 m_CD_softpart 0.00700 4.40 1 6 7 12 energy_eigen_values 0.00500 3.14 2 7 8 10 modified_gram_schmidt 0.00200 1.26 2 8 Total cputime of ( 2832 )-th iteration 0.15900 / 614.196 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2833 67 1 10 ---- TOTAL ENERGY FOR 2833 -TH ITER= -78.592671722262 edel = -0.100838D-01 : SOLVER = SUBMAT + RMM3 KI= 30.123818827559 HA= 299.544452144636 XC= -23.882142828734 LO= -623.341734134772 NL= 17.391977762168 EW= 221.570956506881 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 50, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2834 67 1 11 ---- TOTAL ENERGY FOR 2834 -TH ITER= -78.589322734618 edel = 0.334899D-02 : SOLVER = SUBMAT + RMM3 KI= 30.159418367380 HA= 300.289556303939 XC= -23.895218670506 LO= -624.137972600060 NL= 17.423937357747 EW= 221.570956506881 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2298, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2835 67 1 12 ---- TOTAL ENERGY FOR 2835 -TH ITER= -78.591405122827 edel = -0.208239D-02 : SOLVER = SUBMAT + RMM3 KI= 30.158117622010 HA= 299.847965558591 XC= -23.894021775317 LO= -623.702784301354 NL= 17.428361266363 EW= 221.570956506881 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3838, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2836 67 1 13 ---- TOTAL ENERGY FOR 2836 -TH ITER= -78.603061095342 edel = -0.116560D-01 : SOLVER = SUBMAT + RMM3 KI= 30.101489419392 HA= 297.953541283788 XC= -23.871476584499 LO= -621.758580367680 NL= 17.401008646777 EW= 221.570956506881 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4771, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2837 67 1 14 ---- TOTAL ENERGY FOR 2837 -TH ITER= -78.604405009563 edel = -0.134391D-02 : SOLVER = SUBMAT + RMM3 KI= 30.066547082964 HA= 296.727715371364 XC= -23.857288325732 LO= -620.493597389164 NL= 17.381261744124 EW= 221.570956506881 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3324, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2838 67 1 15 ---- TOTAL ENERGY FOR 2838 -TH ITER= -78.605009150043 edel = -0.604140D-03 : SOLVER = SUBMAT + RMM3 KI= 30.051671904778 HA= 297.013256406612 XC= -23.852423697473 LO= -620.751567055170 NL= 17.363096784328 EW= 221.570956506881 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2872, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2839 67 1 16 ---- TOTAL ENERGY FOR 2839 -TH ITER= -78.605076740168 edel = -0.675901D-04 : SOLVER = SUBMAT + RMM3 KI= 30.048219707400 HA= 296.900544787522 XC= -23.851159951119 LO= -620.639499737486 NL= 17.365861946635 EW= 221.570956506881 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 147, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2840 67 1 17 ---- TOTAL ENERGY FOR 2840 -TH ITER= -78.605147369771 edel = -0.706296D-04 : SOLVER = SUBMAT + RMM3 KI= 30.055221681355 HA= 297.174521471541 XC= -23.854379197335 LO= -620.923523667822 NL= 17.372055835609 EW= 221.570956506881 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2841 67 1 18 ---- TOTAL ENERGY FOR 2841 -TH ITER= -78.605184806336 edel = -0.374366D-04 : SOLVER = SUBMAT + RMM3 KI= 30.051745816126 HA= 297.129555949207 XC= -23.853001336137 LO= -620.875692475779 NL= 17.371250733368 EW= 221.570956506881 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2842 67 1 19 ---- TOTAL ENERGY FOR 2842 -TH ITER= -78.605198120159 edel = -0.133138D-04 : SOLVER = SUBMAT + RMM3 KI= 30.052863796504 HA= 297.118442586029 XC= -23.853257990732 LO= -620.867361659575 NL= 17.373158640735 EW= 221.570956506881 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2843 67 1 20 ---- TOTAL ENERGY FOR 2843 -TH ITER= -78.605225980674 edel = -0.278605D-04 : SOLVER = SUBMAT + RMM3 KI= 30.050897207821 HA= 297.037974556361 XC= -23.852440074115 LO= -620.784643900383 NL= 17.372029722761 EW= 221.570956506881 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2844 67 1 21 ---- TOTAL ENERGY FOR 2844 -TH ITER= -78.605236156857 edel = -0.101762D-04 : SOLVER = SUBMAT + RMM3 KI= 30.049787913381 HA= 296.980728093211 XC= -23.851999901895 LO= -620.726212734615 NL= 17.371503966180 EW= 221.570956506881 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2845 67 1 22 ---- TOTAL ENERGY FOR 2845 -TH ITER= -78.605236014128 edel = 0.142729D-06 : SOLVER = SUBMAT + RMM3 KI= 30.048905961222 HA= 296.942444147599 XC= -23.851631251761 LO= -620.687045803271 NL= 17.371134425202 EW= 221.570956506881 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2846 67 1 23 ---- TOTAL ENERGY FOR 2846 -TH ITER= -78.605236767995 edel = -0.753867D-06 : SOLVER = SUBMAT + RMM3 KI= 30.049068471961 HA= 296.943124285506 XC= -23.851704051631 LO= -620.687998430885 NL= 17.371316450173 EW= 221.570956506881 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2847 67 1 24 ---- TOTAL ENERGY FOR 2847 -TH ITER= -78.605236952351 edel = -0.184356D-06 : SOLVER = SUBMAT + RMM3 KI= 30.048970520164 HA= 296.941191958793 XC= -23.851658980705 LO= -620.685928869251 NL= 17.371231911767 EW= 221.570956506881 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2848 67 1 25 ---- TOTAL ENERGY FOR 2848 -TH ITER= -78.605238185075 edel = -0.123272D-05 : SOLVER = SUBMAT + RMM3 KI= 30.049246526358 HA= 296.955261809571 XC= -23.851770191123 LO= -620.700309359880 NL= 17.371376523119 EW= 221.570956506881 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2849 67 1 26 ---- TOTAL ENERGY FOR 2849 -TH ITER= -78.605238565600 edel = -0.380526D-06 : SOLVER = SUBMAT + RMM3 KI= 30.049501371371 HA= 296.967973736309 XC= -23.851868821691 LO= -620.713284488222 NL= 17.371483129753 EW= 221.570956506881 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2850 67 1 27 ---- TOTAL ENERGY FOR 2850 -TH ITER= -78.605238618444 edel = -0.528436D-07 : SOLVER = SUBMAT + RMM3 KI= 30.049444312421 HA= 296.965699162469 XC= -23.851844773018 LO= -620.710951401279 NL= 17.371457574081 EW= 221.570956506881 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2851 67 1 28 ---- TOTAL ENERGY FOR 2851 -TH ITER= -78.605238644077 edel = -0.256332D-07 : SOLVER = SUBMAT + RMM3 KI= 30.049513915862 HA= 296.970295389248 XC= -23.851871630810 LO= -620.715621893194 NL= 17.371489067936 EW= 221.570956506881 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2852 67 1 29 ---- TOTAL ENERGY FOR 2852 -TH ITER= -78.605238662667 edel = -0.185895D-07 : SOLVER = SUBMAT + RMM3 KI= 30.049518598683 HA= 296.970229306044 XC= -23.851873141980 LO= -620.715560853963 NL= 17.371490921668 EW= 221.570956506881 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2853 67 1 30 ---- TOTAL ENERGY FOR 2853 -TH ITER= -78.605238677934 edel = -0.152669D-07 : SOLVER = SUBMAT + RMM3 KI= 30.049490308469 HA= 296.968793499815 XC= -23.851861630989 LO= -620.714097424412 NL= 17.371480062302 EW= 221.570956506881 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2854 67 1 31 ---- TOTAL ENERGY FOR 2854 -TH ITER= -78.605238687102 edel = -0.916849D-08 : SOLVER = SUBMAT + RMM3 KI= 30.049474170952 HA= 296.968015523913 XC= -23.851855148097 LO= -620.713303469144 NL= 17.371473728394 EW= 221.570956506881 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2855 67 1 32 ---- TOTAL ENERGY FOR 2855 -TH ITER= -78.605238689020 edel = -0.191748D-08 : SOLVER = SUBMAT + RMM3 KI= 30.049458171139 HA= 296.967277892096 XC= -23.851848557192 LO= -620.712550406569 NL= 17.371467704624 EW= 221.570956506881 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1917D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.992836988920D-03 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 2855 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.317681 5.392049 12.049273 -0.000171 0.000000 0.000978 0.000993 !forc 2 11 9.848170 1.797350 34.347880 0.000171 0.000000 -0.000978 0.000993 !forc 3 2 8.435163 5.392049 10.633734 -0.000209 0.000000 0.000736 0.000765 !forc 4 12 5.730687 1.797350 35.763419 0.000209 0.000000 -0.000736 0.000765 !forc 5 3 3.825828 1.797350 9.309236 -0.000029 0.000000 0.000688 0.000689 !forc 6 13 10.340022 5.392049 37.087917 0.000029 0.000000 -0.000688 0.000689 !forc 7 4 10.495322 1.797350 9.130253 -0.000053 0.000000 0.000571 0.000573 !forc 8 14 3.670529 5.392049 37.266900 0.000053 0.000000 -0.000571 0.000573 !forc 9 5 0.075339 1.797350 6.858434 0.000055 0.000000 0.000536 0.000539 !forc 10 15 -0.160618 5.392049 39.564253 -0.000055 0.000000 -0.000536 0.000539 STRESS TENSOR KI 0.0041825958 0.0000000000 0.0000077268 0.0000000000 0.0042020603 0.0000000000 0.0000077268 0.0000000000 0.0042509462 STRESS TENSOR G1 -0.0004151542 -0.0000000000 -0.0000044388 -0.0000000000 -0.0004134954 -0.0000000000 -0.0000044388 -0.0000000000 -0.0004248883 STRESS TENSOR G2 0.0002942174 0.0000000000 0.0000029475 0.0000000000 0.0002941268 0.0000000000 0.0000029475 0.0000000000 0.0003000725 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014154271 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014154271 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014154271 STRESS TENSOR XC -0.0015363639 -0.0000000000 -0.0000014912 -0.0000000000 -0.0015347958 -0.0000000000 -0.0000014912 -0.0000000000 -0.0015402429 STRESS TENSOR LO -0.1261152962 -0.0000000000 0.0011430162 -0.0000000000 -0.1280401529 -0.0000000000 0.0011430162 -0.0000000000 0.1217698400 STRESS TENSOR HA 0.0609385048 0.0000000000 -0.0003900154 0.0000000000 0.0617407840 0.0000000000 -0.0003900154 0.0000000000 -0.0602431909 STRESS TENSOR NL 0.0051217624 0.0000000000 -0.0000522933 0.0000000000 0.0051270137 0.0000000000 -0.0000522933 0.0000000000 0.0050935431 STRESS TENSOR EW 0.0574079209 0.0000000000 -0.0007085820 0.0000000000 0.0585101170 0.0000000000 -0.0007085820 0.0000000000 -0.0693334626 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000008762 0.0000000000 -0.0000016389 0.0000000000 0.0000050263 0.0000000000 -0.0000016389 0.0000000000 -0.0000025670 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000008762 0.0000000000 -0.0000016389 0.0000000000 0.0000050263 0.0000000000 -0.0000016389 0.0000000000 -0.0000025670 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.31768070 5.39204857 12.04927276 0.3045253 0.7500000 0.2597232 !ion 2 8.43516330 5.39204857 10.63373414 0.5932670 0.7500000 0.2293896 !ion 3 3.82582842 1.79734952 9.30923604 0.2696588 0.2500000 0.2006804 !ion 4 10.49532196 1.79734952 9.13025265 0.7376348 0.2500000 0.1970823 !ion 5 0.07533875 1.79734952 6.85843396 0.0061706 0.2500000 0.1477422 !ion 6 7.00354789 1.79734952 6.18507646 0.4922370 0.2500000 0.1335047 !ion 7 0.00685749 5.39204857 4.20548019 0.0010233 0.7500000 0.0905916 !ion 8 7.14304252 5.39204857 3.60535073 0.5016928 0.7500000 0.0779395 !ion 9 3.37782647 5.39204857 1.29330369 0.2371891 0.7500000 0.0279898 !ion 10 10.89052838 5.39204857 1.28057465 0.7643546 0.7500000 0.0280055 !ion 11 9.84817008 1.79734952 34.34788005 0.6954747 0.2500000 0.7402768 !ion 12 5.73068748 1.79734952 35.76341866 0.4067330 0.2500000 0.7706104 !ion 13 10.34002236 5.39204857 37.08791676 0.7303412 0.7500000 0.7993196 !ion 14 3.67052882 5.39204857 37.26690015 0.2623652 0.7500000 0.8029177 !ion 15 -0.16061835 5.39204857 39.56425319 -0.0061706 0.7500000 0.8522578 !ion 16 7.16230289 5.39204857 40.21207634 0.5077630 0.7500000 0.8664953 !ion 17 -0.09213709 1.79734952 42.21720696 -0.0010233 0.2500000 0.9094084 !ion 18 7.02280826 1.79734952 42.79180208 0.4983072 0.2500000 0.9220605 !ion 19 10.78802431 1.79734952 45.10384912 0.7628109 0.2500000 0.9720102 !ion 20 3.27532240 1.79734952 45.11657816 0.2356454 0.2500000 0.9719945 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05214769 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.003434 0.014401 0.021353 0.068501 0.079790 0.096380 ik = 2 0.027276 0.040296 0.046903 0.096457 0.097871 0.127978 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.04200 8 2 3 11 betar_dot_Psi 0.03000 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02700 36 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01200 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00500 2 8 9 10 modified_gram_schmidt 0.00200 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 23 m_CD_hardpart 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.304525 0.750000 0.259723 4.3177 5.3920 12.0493 1 1 1 !** 2 0.593267 0.750000 0.229390 8.4352 5.3920 10.6337 1 1 1 !** 3 0.269659 0.250000 0.200680 3.8258 1.7973 9.3092 1 1 1 !** 4 0.737635 0.250000 0.197082 10.4953 1.7973 9.1303 1 1 1 !** 5 0.006171 0.250000 0.147742 0.0753 1.7973 6.8584 1 1 1 !** 6 0.492237 0.250000 0.133505 7.0035 1.7973 6.1851 1 1 1 !** 7 0.001023 0.750000 0.090592 0.0069 5.3920 4.2055 1 1 1 !** 8 0.501693 0.750000 0.077940 7.1430 5.3920 3.6054 1 1 1 !** 9 0.237189 0.750000 0.027990 3.3778 5.3920 1.2933 1 1 1 !** 10 0.764355 0.750000 0.028006 10.8905 5.3920 1.2806 1 1 1 !** 11 0.695475 0.250000 0.740277 9.8482 1.7973 34.3479 1 1 1 !** 12 0.406733 0.250000 0.770610 5.7307 1.7973 35.7634 1 1 1 !** 13 0.730341 0.750000 0.799320 10.3400 5.3920 37.0879 1 1 1 !** 14 0.262365 0.750000 0.802918 3.6705 5.3920 37.2669 1 1 1 !** 15 -0.006171 0.750000 0.852258 -0.1606 5.3920 39.5643 1 1 1 !** 16 0.507763 0.750000 0.866495 7.1623 5.3920 40.2121 1 1 1 !** 17 -0.001023 0.250000 0.909408 -0.0921 1.7973 42.2172 1 1 1 !** 18 0.498307 0.250000 0.922060 7.0228 1.7973 42.7918 1 1 1 !** 19 0.762811 0.250000 0.972010 10.7880 1.7973 45.1038 1 1 1 !** 20 0.235645 0.250000 0.971994 3.2753 1.7973 45.1166 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2511303810 -0.0000000000 -0.0255343465 b_vector -0.0000000000 7.1893980962 -0.0000000000 c_vector -0.0852796005 0.0000000000 46.4226871521 -- stress tensor obtained from iteration_unit_cell 67 -- -0.0000008762 0.0000000000 -0.0000016389 0.0000000000 0.0000050263 0.0000000000 -0.0000016389 0.0000000000 -0.0000025670 -- current cps and pos -- 4.3176806986 5.3920485722 12.0492727586 0.3045253024 0.7500000000 0.2597231947 8.4351632987 5.3920485722 10.6337341416 0.5932670131 0.7500000000 0.2293896256 3.8258284198 1.7973495241 9.3092360427 0.2696587750 0.2500000000 0.2006803607 10.4953219638 1.7973495241 9.1302526540 0.7376347545 0.2500000000 0.1970822509 0.0753387473 1.7973495241 6.8584339630 0.0061706085 0.2500000000 0.1477422344 7.0035478910 1.7973495241 6.1850764625 0.4922369614 0.2500000000 0.1335046675 0.0068574853 5.3920485722 4.2054801894 0.0010232944 0.7500000000 0.0905916175 7.1430425213 5.3920485722 3.6053507299 0.5016927766 0.7500000000 0.0779395022 3.3778264716 5.3920485722 1.2933036882 0.2371891448 0.7500000000 0.0279897662 10.8905283803 5.3920485722 1.2805746457 0.7643545732 0.7500000000 0.0280055296 9.8481700818 1.7973495241 34.3478800470 0.6954746976 0.2500000000 0.7402768053 5.7306874818 1.7973495241 35.7634186639 0.4067329869 0.2500000000 0.7706103744 10.3400223607 5.3920485722 37.0879167629 0.7303412250 0.7500000000 0.7993196393 3.6705288167 5.3920485722 37.2669001516 0.2623652455 0.7500000000 0.8029177491 -0.1606183478 5.3920485722 39.5642531891 -0.0061706085 0.7500000000 0.8522577656 7.1623028894 5.3920485722 40.2120763431 0.5077630386 0.7500000000 0.8664953325 -0.0921370859 1.7973495241 42.2172069626 -0.0010232944 0.2500000000 0.9094083825 7.0228082591 1.7973495241 42.7918020757 0.4983072234 0.2500000000 0.9220604978 10.7880243089 1.7973495241 45.1038491173 0.7628108552 0.2500000000 0.9720102338 3.2753224002 1.7973495241 45.1165781599 0.2356454268 0.2500000000 0.9719944704 -- max. stress : 0.0000050263 -- -- force acting on the unit cell -- a_vector -0.0000124446 -0.0000000000 -0.0000232907 b_vector 0.0000000000 0.0000361362 0.0000000000 c_vector -0.0000760076 0.0000000000 -0.0001190284 !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0005874411 -0.0000000000 0.0006399532 b_vector -0.0000000000 -0.0007874925 -0.0000000000 c_vector 0.0020769873 0.0000000000 -0.0035283722 max: 0.0035283722 -- new lattice -- a_vector 14.2517178221 -0.0000000000 -0.0248943933 b_vector -0.0000000000 7.1886106037 -0.0000000000 c_vector -0.0832026132 0.0000000000 46.4191587799 -- new cps and pos -- 4.3183990311 5.3914579527 12.0485512404 0.3045253024 0.7500000000 0.2597231947 8.4359882474 5.3914579527 10.6333044328 0.5932670131 0.7500000000 0.2293896256 3.8264036390 1.7971526509 9.3087005367 0.2696587750 0.2500000000 0.2006803607 10.4961646181 1.7971526509 9.1300293262 0.7376347545 0.2500000000 0.1970822509 0.0756492309 1.7971526509 6.8579166223 0.0061706085 0.2500000000 0.1477422344 7.0041143387 1.7971526509 6.1849204170 0.4922369614 0.2500000000 0.1335046675 0.0070462441 5.3914579527 4.2051612034 0.0010232944 0.7500000000 0.0905916175 7.1434991156 5.3914579527 3.6053967902 0.5016927766 0.7500000000 0.0779395022 3.3780239406 5.3914579527 1.2933567199 0.2371891448 0.7500000000 0.0279897662 10.8910355607 5.3914579527 1.2809649829 0.7643545732 0.7500000000 0.0280055296 9.8501161777 1.7971526509 34.3457131462 0.6954746976 0.2500000000 0.7402768053 5.7325269614 1.7971526509 35.7609599538 0.4067329869 0.2500000000 0.7706103744 10.3421115699 5.3914579527 37.0855638499 0.7303412250 0.7500000000 0.7993196393 3.6723505908 5.3914579527 37.2642350604 0.2623652455 0.7500000000 0.8029177491 -0.1588518441 5.3914579527 39.5612421576 -0.0061706085 0.7500000000 0.8522577656 7.1644008701 5.3914579527 40.2093439696 0.5077630386 0.7500000000 0.8664953325 -0.0902488573 1.7971526509 42.2139975766 -0.0010232944 0.2500000000 0.9094083825 7.0250160932 1.7971526509 42.7888675964 0.4983072234 0.2500000000 0.9220604978 10.7904912683 1.7971526509 45.1009076667 0.7628108552 0.2500000000 0.9720102338 3.2774796482 1.7971526509 45.1132994037 0.2356454268 0.2500000000 0.9719944704 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4409 0.0000 0.0002 14.2517 -0.0000 -0.0832 0.0000 0.8740 0.0000 -0.0000 7.1886 0.0000 0.0008 -0.0000 0.1354 -0.0249 -0.0000 46.4192 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.25174 a2= 7.18861 a3= 46.41923 a.u. a = 90.00000 b = 90.20278 g = 90.00000 deg. axis angle 18.90389 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4409 0.0000 0.0002 14.2517 -0.0000 -0.0832 0.0000 0.8740 0.0000 -0.0000 7.1886 0.0000 0.0008 -0.0000 0.1354 -0.0249 -0.0000 46.4192 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.318399031 5.391457953 12.048551240 0.000000000 2 8.435988247 5.391457953 10.633304433 0.000000000 3 3.826403639 1.797152651 9.308700537 0.000000000 4 10.496164618 1.797152651 9.130029326 0.000000000 5 0.075649231 1.797152651 6.857916622 0.000000000 6 7.004114339 1.797152651 6.184920417 0.000000000 7 0.007046244 5.391457953 4.205161203 0.000000000 8 7.143499116 5.391457953 3.605396790 0.000000000 9 3.378023941 5.391457953 1.293356720 0.000000000 10 10.891035561 5.391457953 1.280964983 0.000000000 11 9.850116178 1.797152651 34.345713146 0.000000000 12 5.732526961 1.797152651 35.760959954 0.000000000 13 10.342111570 5.391457953 37.085563850 0.000000000 14 3.672350591 5.391457953 37.264235060 0.000000000 15 -0.158851844 5.391457953 39.561242158 0.000000000 16 7.164400870 5.391457953 40.209343970 0.000000000 17 -0.090248857 1.797152651 42.213997577 0.000000000 18 7.025016093 1.797152651 42.788867596 0.000000000 19 10.790491268 1.797152651 45.100907667 0.000000000 20 3.277479648 1.797152651 45.113299404 0.000000000 === Symmetrized internal coordinates === 1 0.304525302 0.750000000 0.259723195 2 0.593267013 0.750000000 0.229389626 3 0.269658775 0.250000000 0.200680361 4 0.737634754 0.250000000 0.197082251 5 0.006170608 0.250000000 0.147742234 6 0.492236961 0.250000000 0.133504667 7 0.001023294 0.750000000 0.090591618 8 0.501692777 0.750000000 0.077939502 9 0.237189145 0.750000000 0.027989766 10 0.764354573 0.750000000 0.028005530 11 0.695474698 0.250000000 0.740276805 12 0.406732987 0.250000000 0.770610374 13 0.730341225 0.750000000 0.799319639 14 0.262365246 0.750000000 0.802917749 15 -0.006170608 0.750000000 0.852257766 16 0.507763039 0.750000000 0.866495333 17 -0.001023294 0.250000000 0.909408382 18 0.498307223 0.250000000 0.922060498 19 0.762810855 0.250000000 0.972010234 20 0.235645427 0.250000000 0.971994470 === Lattice parameters === a ,b ,c = 14.25173956 7.18861060 46.41923335 Bohr alpha,beta,gamma = 90.00000000 90.20278010 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 3.5943 0.0000 1.0000 0.0000 0.5000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 3.5943 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 60 KNXP,KNYP,KNZP = 19 10 60 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 60 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5163 41115 41115 !pwBS kgp_reduced = 41115 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 41115 !kgp = 41115 !kgp_reduced = 41115 !|| ista_kngp, iend_kngp = 1, 2056, mp_kngp = 2056, kngp = 41115 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 630 n_rGpv = 19 10 60 mmdim = 38 20 120 !pwBS: g_list size = 38 20 120 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 102201408 80042112 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 80038272 102209472 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1101 -0.3278 0.0675 -0.2500 -0.3750 0.5000 0.5000 2 -0.1101 -0.1093 0.0675 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5170 5170 6413 !# JJT(=sum(iba)) = 10300 MEAN GRV = 3.99983459 !# pwbs kg_gamma = 0 ! iba( 1) = 5130, nbase( 5130, 1) = 6413 ! iba( 2) = 5170, nbase( 5170, 2) = 5813 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2056, mp_kgpm = 2056, kgpm = 41115 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5130 <> !|| ik = 2 iba( 2) = 5170 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002007713309 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2007713309D-02 alf = 2.166667 aamin = 13.000000 ! kg = 41115 newldg = 13655 Ewald sum = 0.221565426762D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.87900 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 15 m_ES_Vnonlocal_W 0.04200 8 3 4 11 betar_dot_Psi 0.03600 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03100 42 5 6 2 m_PP_vanderbilt_type 0.01700 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 16 evolve_WFs_in_subspace 0.01200 2 8 9 4 m_PP_local_part 0.01100 1 9 10 12 energy_eigen_values 0.01000 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00400 4 12 13 25 m_CD_mix_pulay 0.00100 1 13 14 23 m_CD_hardpart 0.00100 1 14 15 30 m_CD_wd_chgq 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 2856 68 1 1 ---- TOTAL ENERGY FOR 2856 -TH ITER= -48.748912955856 edel = 0.298563D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.629306256629 HA= 231.883860941216 XC= -21.916132411349 LO= -549.391307282592 NL= 17.479932778330 EW= 221.565426761909 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 867, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 2856) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05900 22.52 6 1 2 17 decide_correction_vector 0.05700 21.76 6 2 3 15 m_ES_Vnonlocal_W 0.04200 16.03 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04100 15.65 54 4 5 20 prepare_Hloc_phi 0.03800 14.50 6 5 6 11 betar_dot_Psi 0.03300 12.60 10 6 7 8 m_XC_cal_potential 0.02500 9.54 2 7 8 16 evolve_WFs_in_subspace 0.01300 4.96 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.67 6 9 10 22 m_CD_softpart 0.00700 2.67 1 10 Total cputime of ( 2856 )-th iteration 0.26200 / 619.207 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2857 68 1 2 ---- TOTAL ENERGY FOR 2857 -TH ITER= -75.714803187790 edel = -0.269659D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.842505948949 HA= 319.032622635413 XC= -24.237065739318 LO= -645.625969056546 NL= 20.707676261803 EW= 221.565426761909 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 60, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2858 68 1 3 ---- TOTAL ENERGY FOR 2858 -TH ITER= -77.749473596855 edel = -0.203467D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.714512769923 HA= 313.645929980083 XC= -24.378720058765 LO= -639.972306749758 NL= 19.675683699753 EW= 221.565426761909 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2859 68 1 4 ---- TOTAL ENERGY FOR 2859 -TH ITER= -78.239033864122 edel = -0.489560D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.234946277563 HA= 309.625844385995 XC= -24.277569833797 LO= -635.310434984750 NL= 18.922753528958 EW= 221.565426761909 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2860 68 1 5 ---- TOTAL ENERGY FOR 2860 -TH ITER= -78.446757607035 edel = -0.207724D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.334775231228 HA= 306.919350027106 XC= -23.961354617866 LO= -630.938101064100 NL= 17.633146054689 EW= 221.565426761909 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2861 68 1 6 ---- TOTAL ENERGY FOR 2861 -TH ITER= -78.474236088317 edel = -0.274785D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.320196438578 HA= 306.334115431683 XC= -23.954865698569 LO= -630.320614029970 NL= 17.581505008051 EW= 221.565426761909 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2862 68 1 7 ---- TOTAL ENERGY FOR 2862 -TH ITER= -78.520695698698 edel = -0.464596D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.327523200563 HA= 304.589696521759 XC= -23.958555334776 LO= -628.557079455768 NL= 17.512292607614 EW= 221.565426761909 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2863 68 1 8 ---- TOTAL ENERGY FOR 2863 -TH ITER= -78.535632723968 edel = -0.149370D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.265513899426 HA= 303.909661243644 XC= -23.935821986168 LO= -627.787822921135 NL= 17.447410278355 EW= 221.565426761909 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 711, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2864 68 1 9 ---- TOTAL ENERGY FOR 2864 -TH ITER= -78.581384393971 edel = -0.457517D-01 : SOLVER = SUBMAT + RMM3 KI= 30.160290900253 HA= 300.832147474504 XC= -23.895336207776 LO= -624.644171027466 NL= 17.400257704604 EW= 221.565426761909 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1320, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 2864) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.62 8 1 2 11 betar_dot_Psi 0.03200 20.00 10 2 3 13 m_ES_WF_in_Rspace(1) 0.03000 18.75 36 3 4 8 m_XC_cal_potential 0.02300 14.37 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.12 2 5 6 22 m_CD_softpart 0.00700 4.38 1 6 7 12 energy_eigen_values 0.00600 3.75 2 7 8 10 modified_gram_schmidt 0.00200 1.25 2 8 9 25 m_CD_mix_pulay 0.00100 0.62 1 9 Total cputime of ( 2864 )-th iteration 0.16000 / 621.195 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2865 68 1 10 ---- TOTAL ENERGY FOR 2865 -TH ITER= -78.591449364767 edel = -0.100650D-01 : SOLVER = SUBMAT + RMM3 KI= 30.124451505132 HA= 299.661163290457 XC= -23.882383295751 LO= -623.451244221331 NL= 17.391136594817 EW= 221.565426761909 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 174, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2866 68 1 11 ---- TOTAL ENERGY FOR 2866 -TH ITER= -78.589368573415 edel = 0.208079D-02 : SOLVER = SUBMAT + RMM3 KI= 30.155483703791 HA= 300.250998853133 XC= -23.894015331689 LO= -624.085256927545 NL= 17.417994366985 EW= 221.565426761909 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2237, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2867 68 1 12 ---- TOTAL ENERGY FOR 2867 -TH ITER= -78.588204167089 edel = 0.116441D-02 : SOLVER = SUBMAT + RMM3 KI= 30.171605898680 HA= 300.097064023334 XC= -23.899380604211 LO= -623.958524470648 NL= 17.435604223846 EW= 221.565426761909 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3543, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2868 68 1 13 ---- TOTAL ENERGY FOR 2868 -TH ITER= -78.601025110976 edel = -0.128209D-01 : SOLVER = SUBMAT + RMM3 KI= 30.120354037837 HA= 298.454717923504 XC= -23.879132176134 LO= -622.271820564288 NL= 17.409428906196 EW= 221.565426761909 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4819, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2869 68 1 14 ---- TOTAL ENERGY FOR 2869 -TH ITER= -78.604165290251 edel = -0.314018D-02 : SOLVER = SUBMAT + RMM3 KI= 30.072598405896 HA= 296.740934267273 XC= -23.859548732515 LO= -620.507951023945 NL= 17.384375031130 EW= 221.565426761909 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3893, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2870 68 1 15 ---- TOTAL ENERGY FOR 2870 -TH ITER= -78.604856953644 edel = -0.691663D-03 : SOLVER = SUBMAT + RMM3 KI= 30.050442488357 HA= 296.749463969441 XC= -23.851914583923 LO= -620.479534524441 NL= 17.361258935012 EW= 221.565426761909 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3017, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2871 68 1 16 ---- TOTAL ENERGY FOR 2871 -TH ITER= -78.604758965170 edel = 0.979885D-04 : SOLVER = SUBMAT + RMM3 KI= 30.046083399171 HA= 296.606083590005 XC= -23.850238131372 LO= -620.338137486198 NL= 17.366022901315 EW= 221.565426761909 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 520, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2872 68 1 17 ---- TOTAL ENERGY FOR 2872 -TH ITER= -78.605182120010 edel = -0.423155D-03 : SOLVER = SUBMAT + RMM3 KI= 30.052521561676 HA= 296.986734748204 XC= -23.853300940158 LO= -620.726648764703 NL= 17.370084513062 EW= 221.565426761909 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2873 68 1 18 ---- TOTAL ENERGY FOR 2873 -TH ITER= -78.605172986953 edel = 0.913306D-05 : SOLVER = SUBMAT + RMM3 KI= 30.053937272232 HA= 297.121703894178 XC= -23.853935308738 LO= -620.864704894999 NL= 17.372399288465 EW= 221.565426761909 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2874 68 1 19 ---- TOTAL ENERGY FOR 2874 -TH ITER= -78.605162161803 edel = 0.108251D-04 : SOLVER = SUBMAT + RMM3 KI= 30.055491101721 HA= 297.147066291720 XC= -23.854324566193 LO= -620.892667031935 NL= 17.373845280974 EW= 221.565426761909 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2875 68 1 20 ---- TOTAL ENERGY FOR 2875 -TH ITER= -78.605191806967 edel = -0.296452D-04 : SOLVER = SUBMAT + RMM3 KI= 30.054067665959 HA= 297.086471221351 XC= -23.853741536139 LO= -620.830526879108 NL= 17.373110959061 EW= 221.565426761909 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2876 68 1 21 ---- TOTAL ENERGY FOR 2876 -TH ITER= -78.605216444416 edel = -0.246374D-04 : SOLVER = SUBMAT + RMM3 KI= 30.052468595341 HA= 297.014956278584 XC= -23.853094890184 LO= -620.757390823916 NL= 17.372417633850 EW= 221.565426761909 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2877 68 1 22 ---- TOTAL ENERGY FOR 2877 -TH ITER= -78.605222118842 edel = -0.567443D-05 : SOLVER = SUBMAT + RMM3 KI= 30.051143056606 HA= 296.958011275843 XC= -23.852547091092 LO= -620.699076177426 NL= 17.371820055318 EW= 221.565426761909 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2878 68 1 23 ---- TOTAL ENERGY FOR 2878 -TH ITER= -78.605221698325 edel = 0.420517D-06 : SOLVER = SUBMAT + RMM3 KI= 30.050854223362 HA= 296.939851578083 XC= -23.852437049929 LO= -620.680702947321 NL= 17.371785735571 EW= 221.565426761909 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2879 68 1 24 ---- TOTAL ENERGY FOR 2879 -TH ITER= -78.605222071372 edel = -0.373047D-06 : SOLVER = SUBMAT + RMM3 KI= 30.050786386700 HA= 296.938649477582 XC= -23.852407788896 LO= -620.679387651803 NL= 17.371710743135 EW= 221.565426761909 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2880 68 1 25 ---- TOTAL ENERGY FOR 2880 -TH ITER= -78.605223190987 edel = -0.111961D-05 : SOLVER = SUBMAT + RMM3 KI= 30.051030884072 HA= 296.949903928547 XC= -23.852505993813 LO= -620.690905584495 NL= 17.371826812793 EW= 221.565426761909 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2881 68 1 26 ---- TOTAL ENERGY FOR 2881 -TH ITER= -78.605223521963 edel = -0.330976D-06 : SOLVER = SUBMAT + RMM3 KI= 30.051187897852 HA= 296.956452226916 XC= -23.852568208570 LO= -620.697625692025 NL= 17.371903491956 EW= 221.565426761909 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2882 68 1 27 ---- TOTAL ENERGY FOR 2882 -TH ITER= -78.605223671937 edel = -0.149974D-06 : SOLVER = SUBMAT + RMM3 KI= 30.051290952915 HA= 296.963463072288 XC= -23.852607751708 LO= -620.704751768402 NL= 17.371955061061 EW= 221.565426761909 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2883 68 1 28 ---- TOTAL ENERGY FOR 2883 -TH ITER= -78.605223677136 edel = -0.519898D-08 : SOLVER = SUBMAT + RMM3 KI= 30.051345086239 HA= 296.966982763896 XC= -23.852629443970 LO= -620.708332933810 NL= 17.371984088601 EW= 221.565426761909 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2884 68 1 29 ---- TOTAL ENERGY FOR 2884 -TH ITER= -78.605223704423 edel = -0.272873D-07 : SOLVER = SUBMAT + RMM3 KI= 30.051327245722 HA= 296.965474845611 XC= -23.852621937019 LO= -620.706808145776 NL= 17.371977525130 EW= 221.565426761909 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2885 68 1 30 ---- TOTAL ENERGY FOR 2885 -TH ITER= -78.605223710462 edel = -0.603838D-08 : SOLVER = SUBMAT + RMM3 KI= 30.051321404358 HA= 296.965922426682 XC= -23.852619166535 LO= -620.707248917928 NL= 17.371973781052 EW= 221.565426761909 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2886 68 1 31 ---- TOTAL ENERGY FOR 2886 -TH ITER= -78.605223725850 edel = -0.153887D-07 : SOLVER = SUBMAT + RMM3 KI= 30.051286351457 HA= 296.963908292608 XC= -23.852605428488 LO= -620.705199235730 NL= 17.371959532393 EW= 221.565426761909 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2887 68 1 32 ---- TOTAL ENERGY FOR 2887 -TH ITER= -78.605223728501 edel = -0.265109D-08 : SOLVER = SUBMAT + RMM3 KI= 30.051276267021 HA= 296.963595171358 XC= -23.852601613689 LO= -620.704876713101 NL= 17.371956398001 EW= 221.565426761909 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2888 68 1 33 ---- TOTAL ENERGY FOR 2888 -TH ITER= -78.605223730183 edel = -0.168157D-08 : SOLVER = SUBMAT + RMM3 KI= 30.051280221047 HA= 296.963720625628 XC= -23.852603091181 LO= -620.705007189292 NL= 17.371958941706 EW= 221.565426761909 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1682D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 2888 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.318399 5.391458 12.048551 -0.000174 0.000000 0.001016 0.001031 !forc 2 11 9.850116 1.797153 34.345713 0.000174 0.000000 -0.001016 0.001031 !forc 3 2 8.435988 5.391458 10.633304 -0.000230 0.000000 0.000760 0.000794 !forc 4 12 5.732527 1.797153 35.760960 0.000230 0.000000 -0.000760 0.000794 !forc 5 3 3.826404 1.797153 9.308701 -0.000057 0.000000 0.000682 0.000685 !forc 6 13 10.342112 5.391458 37.085564 0.000057 0.000000 -0.000682 0.000685 !forc 7 5 0.075649 1.797153 6.857917 0.000069 0.000000 0.000572 0.000576 !forc 8 15 -0.158852 5.391458 39.561242 -0.000069 0.000000 -0.000572 0.000576 !forc 9 14 3.672351 5.391458 37.264235 0.000036 0.000000 -0.000569 0.000570 !forc 10 4 10.496165 1.797153 9.130029 -0.000036 0.000000 0.000569 0.000570 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 41115 newldg = 13655 Ewald sum = 0.221374524703D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 2888) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 19.32 8 1 2 11 betar_dot_Psi 0.03700 17.87 12 2 3 8 m_XC_cal_potential 0.03600 17.39 3 3 4 13 m_ES_WF_in_Rspace(1) 0.03100 14.98 42 4 5 26 m_Force_term_drv_of_flmt 0.01600 7.73 1 5 6 16 evolve_WFs_in_subspace 0.01400 6.76 2 6 7 12 energy_eigen_values 0.01000 4.83 4 7 8 22 m_CD_softpart 0.00700 3.38 1 8 9 10 modified_gram_schmidt 0.00500 2.42 4 9 10 25 m_CD_mix_pulay 0.00100 0.48 1 10 Total cputime of ( 2888 )-th iteration 0.20700 / 625.102 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2889 68 2 1 ---- TOTAL ENERGY FOR 2889 -TH ITER= -78.605245963979 edel = -0.222338D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.047989613337 HA= 296.776348406808 XC= -23.851259663758 LO= -620.323707065727 NL= 17.370858042547 EW= 221.374524702813 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 2889) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.22 6 1 2 17 decide_correction_vector 0.05600 21.46 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.09 54 3 4 15 m_ES_Vnonlocal_W 0.04200 16.09 8 4 5 20 prepare_Hloc_phi 0.03900 14.94 6 5 6 11 betar_dot_Psi 0.03100 11.88 10 6 7 8 m_XC_cal_potential 0.02300 8.81 2 7 8 16 evolve_WFs_in_subspace 0.01300 4.98 2 8 9 22 m_CD_softpart 0.00800 3.07 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.68 6 10 Total cputime of ( 2889 )-th iteration 0.26100 / 625.363 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2890 68 2 2 ---- TOTAL ENERGY FOR 2890 -TH ITER= -78.605246052484 edel = -0.885056D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.047892289218 HA= 296.767145724210 XC= -23.851227450980 LO= -620.314567402990 NL= 17.370986085244 EW= 221.374524702813 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2891 68 2 3 ---- TOTAL ENERGY FOR 2891 -TH ITER= -78.605246118950 edel = -0.664660D-07 : SOLVER = SUBMAT + RMM3 KI= 30.047946947170 HA= 296.768762439490 XC= -23.851249896166 LO= -620.316260579066 NL= 17.371030266808 EW= 221.374524702813 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 8 Subroutines ( 2891) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04200 26.42 8 1 2 11 betar_dot_Psi 0.03100 19.50 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 16.98 36 3 4 8 m_XC_cal_potential 0.02400 15.09 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.18 2 5 6 22 m_CD_softpart 0.00700 4.40 1 6 7 12 energy_eigen_values 0.00600 3.77 2 7 8 10 modified_gram_schmidt 0.00200 1.26 2 8 Total cputime of ( 2891 )-th iteration 0.15900 / 625.782 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2892 68 2 4 ---- TOTAL ENERGY FOR 2892 -TH ITER= -78.605246177584 edel = -0.586333D-07 : SOLVER = SUBMAT + RMM3 KI= 30.047997487368 HA= 296.771050144897 XC= -23.851267220142 LO= -620.318606311685 NL= 17.371055019165 EW= 221.374524702813 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2893 68 2 5 ---- TOTAL ENERGY FOR 2893 -TH ITER= -78.605246206224 edel = -0.286404D-07 : SOLVER = SUBMAT + RMM3 KI= 30.048077036939 HA= 296.775448957840 XC= -23.851296051492 LO= -620.323114102466 NL= 17.371113250142 EW= 221.374524702813 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2894 68 2 6 ---- TOTAL ENERGY FOR 2894 -TH ITER= -78.605246215117 edel = -0.889300D-08 : SOLVER = SUBMAT + RMM3 KI= 30.048073017973 HA= 296.775350555664 XC= -23.851293748234 LO= -620.323012630112 NL= 17.371111886778 EW= 221.374524702813 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2895 68 2 7 ---- TOTAL ENERGY FOR 2895 -TH ITER= -78.605246208226 edel = 0.689060D-08 : SOLVER = SUBMAT + RMM3 KI= 30.048076167969 HA= 296.775420672452 XC= -23.851294536649 LO= -620.323090987243 NL= 17.371117772431 EW= 221.374524702813 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2896 68 2 8 ---- TOTAL ENERGY FOR 2896 -TH ITER= -78.605246208297 edel = -0.708411D-10 : SOLVER = SUBMAT + RMM3 KI= 30.048077063438 HA= 296.775497068265 XC= -23.851294541915 LO= -620.323168083499 NL= 17.371117582600 EW= 221.374524702813 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.7084D-10 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.971958857496D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 2896 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.317790 5.391458 12.052109 -0.000184 0.000000 0.000954 0.000972 !forc 2 11 9.850725 1.797153 34.342155 0.000184 0.000000 -0.000954 0.000972 !forc 3 2 8.435183 5.391458 10.635965 -0.000176 0.000000 0.000710 0.000731 !forc 4 12 5.733332 1.797153 35.758300 0.000176 0.000000 -0.000710 0.000731 !forc 5 3 3.826203 1.797153 9.311089 -0.000010 0.000000 0.000704 0.000704 !forc 6 13 10.342313 5.391458 37.083176 0.000010 0.000000 -0.000704 0.000704 !forc 7 4 10.496038 1.797153 9.132021 -0.000072 0.000000 0.000582 0.000587 !forc 8 14 3.672477 5.391458 37.262244 0.000072 0.000000 -0.000582 0.000587 !forc 9 6 7.004155 1.797153 6.186843 -0.000006 0.000000 0.000495 0.000495 !forc 10 16 7.164361 5.391458 40.207421 0.000006 0.000000 -0.000495 0.000495 STRESS TENSOR KI 0.0041828795 -0.0000000000 0.0000076355 -0.0000000000 0.0042029015 -0.0000000000 0.0000076355 -0.0000000000 0.0042510623 STRESS TENSOR G1 -0.0004152130 0.0000000000 -0.0000044385 0.0000000000 -0.0004135665 -0.0000000000 -0.0000044385 -0.0000000000 -0.0004249282 STRESS TENSOR G2 0.0002942581 -0.0000000000 0.0000029473 -0.0000000000 0.0002941766 0.0000000000 0.0000029473 0.0000000000 0.0003001003 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014155966 0.0000000000 -0.0000000000 0.0000000000 -0.0014155966 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014155966 STRESS TENSOR XC -0.0015365516 0.0000000000 -0.0000014913 0.0000000000 -0.0015349865 -0.0000000000 -0.0000014913 -0.0000000000 -0.0015404245 STRESS TENSOR LO -0.1260506822 0.0000000000 0.0011319329 0.0000000000 -0.1279755224 -0.0000000000 0.0011319329 -0.0000000000 0.1217030042 STRESS TENSOR HA 0.0609065645 -0.0000000000 -0.0003846043 -0.0000000000 0.0617093192 0.0000000000 -0.0003846043 0.0000000000 -0.0602106514 STRESS TENSOR NL 0.0051224109 -0.0000000000 -0.0000523013 -0.0000000000 0.0051275083 -0.0000000000 -0.0000523013 -0.0000000000 0.0050942124 STRESS TENSOR EW 0.0573743394 -0.0000000000 -0.0007028266 -0.0000000000 0.0584758476 0.0000000000 -0.0007028266 0.0000000000 -0.0693002003 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000010393 -0.0000000000 -0.0000016551 -0.0000000000 0.0000050676 0.0000000000 -0.0000016551 0.0000000000 -0.0000029973 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000010393 -0.0000000000 -0.0000016551 -0.0000000000 0.0000050676 0.0000000000 -0.0000016551 0.0000000000 -0.0000029973 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.31779027 5.39145795 12.05210891 0.3044830 0.7500000 0.2597998 !ion 2 8.43518302 5.39145795 10.63596483 0.5932108 0.7500000 0.2294469 !ion 3 3.82620269 1.79715265 9.31108859 0.2696450 0.2500000 0.2007318 !ion 4 10.49603799 1.79715265 9.13202059 0.7376261 0.2500000 0.1971251 !ion 5 0.07589110 1.79715265 6.85991836 0.0061878 0.2500000 0.1477854 !ion 6 7.00415471 1.79715265 6.18684298 0.4922400 0.2500000 0.1335461 !ion 7 0.00680130 5.39145795 4.20599642 0.0010062 0.7500000 0.0906096 !ion 8 7.14336475 5.39145795 3.60613420 0.5016834 0.7500000 0.0779554 !ion 9 3.37823445 5.39145795 1.29402521 0.2372040 0.7500000 0.0280042 !ion 10 10.89113447 5.39145795 1.28151905 0.7643616 0.7500000 0.0280175 !ion 11 9.85072494 1.79715265 34.34215547 0.6955170 0.2500000 0.7402002 !ion 12 5.73333218 1.79715265 35.75829956 0.4067892 0.2500000 0.7705531 !ion 13 10.34231252 5.39145795 37.08317580 0.7303550 0.7500000 0.7992682 !ion 14 3.67247721 5.39145795 37.26224380 0.2623739 0.7500000 0.8028749 !ion 15 -0.15909371 5.39145795 39.55924042 -0.0061878 0.7500000 0.8522146 !ion 16 7.16436050 5.39145795 40.20742140 0.5077600 0.7500000 0.8664539 !ion 17 -0.09000392 1.79715265 42.21316236 -0.0010062 0.2500000 0.9093904 !ion 18 7.02515046 1.79715265 42.78813019 0.4983166 0.2500000 0.9220446 !ion 19 10.79028076 1.79715265 45.10023917 0.7627960 0.2500000 0.9719958 !ion 20 3.27738074 1.79715265 45.11274534 0.2356384 0.2500000 0.9719825 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05339051 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.003466 0.014413 0.021362 0.068532 0.079818 0.096402 ik = 2 0.027293 0.040305 0.046916 0.096503 0.097922 0.127839 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.04000 8 2 3 11 betar_dot_Psi 0.03100 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02600 36 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01300 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00500 2 8 9 10 modified_gram_schmidt 0.00300 2 9 10 23 m_CD_hardpart 0.00100 1 10 11 30 m_CD_wd_chgq 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.304483 0.750000 0.259800 4.3178 5.3915 12.0521 1 1 1 !** 2 0.593211 0.750000 0.229447 8.4352 5.3915 10.6360 1 1 1 !** 3 0.269645 0.250000 0.200732 3.8262 1.7972 9.3111 1 1 1 !** 4 0.737626 0.250000 0.197125 10.4960 1.7972 9.1320 1 1 1 !** 5 0.006188 0.250000 0.147785 0.0759 1.7972 6.8599 1 1 1 !** 6 0.492240 0.250000 0.133546 7.0042 1.7972 6.1868 1 1 1 !** 7 0.001006 0.750000 0.090610 0.0068 5.3915 4.2060 1 1 1 !** 8 0.501683 0.750000 0.077955 7.1434 5.3915 3.6061 1 1 1 !** 9 0.237204 0.750000 0.028004 3.3782 5.3915 1.2940 1 1 1 !** 10 0.764362 0.750000 0.028017 10.8911 5.3915 1.2815 1 1 1 !** 11 0.695517 0.250000 0.740200 9.8507 1.7972 34.3422 1 1 1 !** 12 0.406789 0.250000 0.770553 5.7333 1.7972 35.7583 1 1 1 !** 13 0.730355 0.750000 0.799268 10.3423 5.3915 37.0832 1 1 1 !** 14 0.262374 0.750000 0.802875 3.6725 5.3915 37.2622 1 1 1 !** 15 -0.006188 0.750000 0.852215 -0.1591 5.3915 39.5592 1 1 1 !** 16 0.507760 0.750000 0.866454 7.1644 5.3915 40.2074 1 1 1 !** 17 -0.001006 0.250000 0.909390 -0.0900 1.7972 42.2132 1 1 1 !** 18 0.498317 0.250000 0.922045 7.0252 1.7972 42.7881 1 1 1 !** 19 0.762796 0.250000 0.971996 10.7903 1.7972 45.1002 1 1 1 !** 20 0.235638 0.250000 0.971983 3.2774 1.7972 45.1127 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2517178221 -0.0000000000 -0.0248943933 b_vector -0.0000000000 7.1886106037 -0.0000000000 c_vector -0.0832026132 0.0000000000 46.4191587799 -- stress tensor obtained from iteration_unit_cell 68 -- -0.0000010393 -0.0000000000 -0.0000016551 -0.0000000000 0.0000050676 0.0000000000 -0.0000016551 0.0000000000 -0.0000029973 -- current cps and pos -- 4.3177902683 5.3914579527 12.0521089132 0.3044830347 0.7500000000 0.2597998144 8.4351830247 5.3914579527 10.6359648296 0.5932108475 0.7500000000 0.2294469080 3.8262026906 1.7971526509 9.3110885851 0.2696449753 0.2500000000 0.2007317986 10.4960379944 1.7971526509 9.1320205915 0.7376261201 0.2500000000 0.1971251437 0.0758910997 1.7971526509 6.8599183649 0.0061878315 0.2500000000 0.1477853668 7.0041547083 1.7971526509 6.1868429821 0.4922400359 0.2500000000 0.1335460866 0.0068013024 5.3914579527 4.2059964164 0.0010062126 0.7500000000 0.0906096012 7.1433647450 5.3914579527 3.6061341980 0.5016834410 0.7500000000 0.0779553830 3.3782344473 5.3914579527 1.2940252124 0.2372039996 0.7500000000 0.0280041754 10.8911344660 5.3914579527 1.2815190506 0.7643615828 0.7500000000 0.0280174696 9.8507249406 1.7971526509 34.3421554735 0.6955169653 0.2500000000 0.7402001856 5.7333321842 1.7971526509 35.7582995570 0.4067891525 0.2500000000 0.7705530920 10.3423125182 5.3914579527 37.0831758015 0.7303550247 0.7500000000 0.7992682014 3.6724772145 5.3914579527 37.2622437951 0.2623738799 0.7500000000 0.8028748563 -0.1590937130 5.3914579527 39.5592404150 -0.0061878315 0.7500000000 0.8522146332 7.1643605005 5.3914579527 40.2074214045 0.5077599641 0.7500000000 0.8664539134 -0.0900039156 1.7971526509 42.2131623635 -0.0010062126 0.2500000000 0.9093903988 7.0251504638 1.7971526509 42.7881301886 0.4983165590 0.2500000000 0.9220446170 10.7902807615 1.7971526509 45.1002391742 0.7627960004 0.2500000000 0.9719958246 3.2773807428 1.7971526509 45.1127453360 0.2356384172 0.2500000000 0.9719825304 -- max. stress : 0.0000050676 -- -- force acting on the unit cell -- a_vector -0.0000147712 -0.0000000000 -0.0000235127 b_vector 0.0000000000 0.0000364289 0.0000000000 c_vector -0.0000767396 0.0000000000 -0.0001389953 !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0008060747 -0.0000000000 0.0008890366 b_vector -0.0000000000 -0.0010989294 -0.0000000000 c_vector 0.0028857460 0.0000000000 -0.0047264715 max: 0.0047264715 -- new lattice -- a_vector 14.2525238968 -0.0000000000 -0.0240053567 b_vector -0.0000000000 7.1875116743 -0.0000000000 c_vector -0.0803168672 0.0000000000 46.4144323084 -- new cps and pos -- 4.3187854206 5.3906337557 12.0511516733 0.3044830347 0.7500000000 0.2597998144 8.4363233224 5.3906337557 10.6354077415 0.5932108475 0.7500000000 0.2294469080 3.8269993056 1.7968779186 9.3103795562 0.2696449753 0.2500000000 0.2007317986 10.4972014292 1.7968779186 9.1317446618 0.7376261201 0.2500000000 0.1971251437 0.0763225586 1.7968779186 6.8592253628 0.0061878315 0.2500000000 0.1477853668 7.0049368706 1.7968779186 6.1866493998 0.4922400359 0.2500000000 0.1335460866 0.0070635898 5.3906337557 4.2055690472 0.0010062126 0.7500000000 0.0906096012 7.1439940988 5.3906337557 3.6062117591 0.5016834410 0.7500000000 0.0779553830 3.3785064644 5.3906337557 1.2941037346 0.2372039996 0.7500000000 0.0280041754 10.8918314499 5.3906337557 1.2820661723 0.7643615828 0.7500000000 0.0280174696 9.8534216089 1.7968779186 34.3392752784 0.6955169653 0.2500000000 0.7402001856 5.7358837071 1.7968779186 35.7550192103 0.4067891525 0.2500000000 0.7705530920 10.3452077240 5.3906337557 37.0800473955 0.7303550247 0.7500000000 0.7992682014 3.6750056003 5.3906337557 37.2586822900 0.2623738799 0.7500000000 0.8028748563 -0.1566394259 5.3906337557 39.5552069456 -0.0061878315 0.7500000000 0.8522146332 7.1672701589 5.3906337557 40.2037775520 0.5077599641 0.7500000000 0.8664539134 -0.0873804570 1.7968779186 42.2088632612 -0.0010062126 0.2500000000 0.9093903988 7.0282129307 1.7968779186 42.7842151927 0.4983165590 0.2500000000 0.9220446170 10.7937005651 1.7968779186 45.0963232172 0.7627960004 0.2500000000 0.9719958246 3.2803755797 1.7968779186 45.1083607795 0.2356384172 0.2500000000 0.9719825304 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4408 0.0000 0.0002 14.2525 -0.0000 -0.0803 0.0000 0.8742 0.0000 -0.0000 7.1875 0.0000 0.0008 -0.0000 0.1354 -0.0240 -0.0000 46.4144 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.25254 a2= 7.18751 a3= 46.41450 a.u. a = 90.00000 b = 90.19565 g = 90.00000 deg. axis angle 18.90843 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4408 0.0000 0.0002 14.2525 -0.0000 -0.0803 0.0000 0.8742 0.0000 -0.0000 7.1875 0.0000 0.0008 -0.0000 0.1354 -0.0240 -0.0000 46.4144 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.318785421 5.390633756 12.051151673 0.000000000 2 8.436323322 5.390633756 10.635407742 0.000000000 3 3.826999306 1.796877919 9.310379556 0.000000000 4 10.497201429 1.796877919 9.131744662 0.000000000 5 0.076322559 1.796877919 6.859225363 0.000000000 6 7.004936871 1.796877919 6.186649400 0.000000000 7 0.007063590 5.390633756 4.205569047 0.000000000 8 7.143994099 5.390633756 3.606211759 0.000000000 9 3.378506464 5.390633756 1.294103735 0.000000000 10 10.891831450 5.390633756 1.282066172 0.000000000 11 9.853421609 1.796877919 34.339275278 0.000000000 12 5.735883707 1.796877919 35.755019210 0.000000000 13 10.345207724 5.390633756 37.080047396 0.000000000 14 3.675005600 5.390633756 37.258682290 0.000000000 15 -0.156639426 5.390633756 39.555206946 0.000000000 16 7.167270159 5.390633756 40.203777552 0.000000000 17 -0.087380457 1.796877919 42.208863261 0.000000000 18 7.028212931 1.796877919 42.784215193 0.000000000 19 10.793700565 1.796877919 45.096323217 0.000000000 20 3.280375580 1.796877919 45.108360779 0.000000000 === Symmetrized internal coordinates === 1 0.304483035 0.750000000 0.259799814 2 0.593210847 0.750000000 0.229446908 3 0.269644975 0.250000000 0.200731799 4 0.737626120 0.250000000 0.197125144 5 0.006187831 0.250000000 0.147785367 6 0.492240036 0.250000000 0.133546087 7 0.001006213 0.750000000 0.090609601 8 0.501683441 0.750000000 0.077955383 9 0.237204000 0.750000000 0.028004175 10 0.764361583 0.750000000 0.028017470 11 0.695516965 0.250000000 0.740200186 12 0.406789153 0.250000000 0.770553092 13 0.730355025 0.750000000 0.799268201 14 0.262373880 0.750000000 0.802874856 15 -0.006187831 0.750000000 0.852214633 16 0.507759964 0.750000000 0.866453913 17 -0.001006213 0.250000000 0.909390399 18 0.498316559 0.250000000 0.922044617 19 0.762796000 0.250000000 0.971995825 20 0.235638417 0.250000000 0.971982530 === Lattice parameters === a ,b ,c = 14.25254411 7.18751167 46.41450180 Bohr alpha,beta,gamma = 90.00000000 90.19564867 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 3.5938 0.0000 1.0000 0.0000 0.5000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 3.5938 -0.0000 -1.0000 -0.0000 0.5000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 60 KNXP,KNYP,KNZP = 19 10 60 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 60 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5163 41113 41113 !pwBS kgp_reduced = 41113 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 41113 !kgp = 41113 !kgp_reduced = 41113 !|| ista_kngp, iend_kngp = 1, 2056, mp_kngp = 2056, kngp = 41113 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 630 n_rGpv = 19 10 60 mmdim = 38 20 120 !pwBS: g_list size = 38 20 120 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 54270912 62401856 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 62492608 62492800 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1101 -0.3278 0.0675 -0.2500 -0.3750 0.5000 0.5000 2 -0.1101 -0.1093 0.0675 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5170 5170 6413 !# JJT(=sum(iba)) = 10299 MEAN GRV = 3.99996499 !# pwbs kg_gamma = 0 ! iba( 1) = 5129, nbase( 5129, 1) = 6413 ! iba( 2) = 5170, nbase( 5170, 2) = 5813 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2056, mp_kgpm = 2056, kgpm = 41113 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5129 <> !|| ik = 2 iba( 2) = 5170 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002008110745 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2008110745D-02 alf = 2.166667 aamin = 13.000000 ! kg = 41113 newldg = 13655 Ewald sum = 0.221368470416D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.87300 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 15 m_ES_Vnonlocal_W 0.04000 8 3 4 11 betar_dot_Psi 0.03700 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03100 42 5 6 2 m_PP_vanderbilt_type 0.01700 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 16 evolve_WFs_in_subspace 0.01300 2 8 9 4 m_PP_local_part 0.01100 1 9 10 12 energy_eigen_values 0.01100 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00600 4 12 13 23 m_CD_hardpart 0.00100 1 13 14 6 m_IS_structure_factor 0.00100 1 14 15 30 m_CD_wd_chgq 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 2897 69 1 1 ---- TOTAL ENERGY FOR 2897 -TH ITER= -48.970383437024 edel = 0.296349D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.569074220648 HA= 233.385276232298 XC= -21.939810764469 LO= -550.830744990063 NL= 17.477351448265 EW= 221.368470416296 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 837, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 2897) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05900 21.53 6 1 2 17 decide_correction_vector 0.05600 20.44 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04500 16.42 54 3 4 15 m_ES_Vnonlocal_W 0.04300 15.69 8 4 5 20 prepare_Hloc_phi 0.03900 14.23 6 5 6 8 m_XC_cal_potential 0.03500 12.77 2 6 7 11 betar_dot_Psi 0.03000 10.95 10 7 8 16 evolve_WFs_in_subspace 0.01200 4.38 2 8 9 22 m_CD_softpart 0.01000 3.65 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.55 6 10 Total cputime of ( 2897 )-th iteration 0.27400 / 627.941 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2898 69 1 2 ---- TOTAL ENERGY FOR 2898 -TH ITER= -75.723957379866 edel = -0.267536D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.835178777688 HA= 318.557180263309 XC= -24.238504963464 LO= -644.892871482023 NL= 20.646866939445 EW= 221.368470416296 PC= 0.000000000000 EN= -0.000277331118 PHYSICALLY CORRECT ENERGY = -75.723818714307 ### Warning(4202): Number of <> = 78, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 2898) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.31 6 1 2 17 decide_correction_vector 0.05600 21.54 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04700 18.08 54 3 4 15 m_ES_Vnonlocal_W 0.04200 16.15 8 4 5 20 prepare_Hloc_phi 0.03800 14.62 6 5 6 11 betar_dot_Psi 0.03200 12.31 10 6 7 8 m_XC_cal_potential 0.02400 9.23 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.00 2 8 9 22 m_CD_softpart 0.00700 2.69 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.31 6 10 Total cputime of ( 2898 )-th iteration 0.26000 / 628.201 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2899 69 1 3 ---- TOTAL ENERGY FOR 2899 -TH ITER= -77.769787993256 edel = -0.204583D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.703040568589 HA= 313.111956027849 XC= -24.380372484774 LO= -639.260616312242 NL= 19.687733791027 EW= 221.368470416296 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2900 69 1 4 ---- TOTAL ENERGY FOR 2900 -TH ITER= -78.245123992519 edel = -0.475336D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.229127480793 HA= 309.270540676605 XC= -24.278517740676 LO= -634.765298531128 NL= 18.930553705591 EW= 221.368470416296 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2901 69 1 5 ---- TOTAL ENERGY FOR 2901 -TH ITER= -78.444214942152 edel = -0.199091D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.332069364742 HA= 306.832434044314 XC= -23.960601287571 LO= -630.648684452607 NL= 17.632096972674 EW= 221.368470416296 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 2901) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06100 21.63 6 1 2 17 decide_correction_vector 0.06000 21.28 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04800 17.02 54 3 4 15 m_ES_Vnonlocal_W 0.04300 15.25 8 4 5 20 prepare_Hloc_phi 0.04200 14.89 6 5 6 11 betar_dot_Psi 0.03300 11.70 10 6 7 8 m_XC_cal_potential 0.02300 8.16 2 7 8 16 evolve_WFs_in_subspace 0.01800 6.38 2 8 9 22 m_CD_softpart 0.01100 3.90 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00900 3.19 6 10 Total cputime of ( 2901 )-th iteration 0.28200 / 629.002 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2902 69 1 6 ---- TOTAL ENERGY FOR 2902 -TH ITER= -78.469488085242 edel = -0.252731D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.320316617941 HA= 306.309514572279 XC= -23.954581910118 LO= -630.095256047112 NL= 17.582048265472 EW= 221.368470416296 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 2902) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.31 6 1 2 17 decide_correction_vector 0.05600 21.54 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 16.92 54 3 4 15 m_ES_Vnonlocal_W 0.04100 15.77 8 4 5 20 prepare_Hloc_phi 0.04000 15.38 6 5 6 11 betar_dot_Psi 0.03100 11.92 10 6 7 8 m_XC_cal_potential 0.02400 9.23 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.00 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.69 6 9 10 22 m_CD_softpart 0.00700 2.69 1 10 Total cputime of ( 2902 )-th iteration 0.26000 / 629.262 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2903 69 1 7 ---- TOTAL ENERGY FOR 2903 -TH ITER= -78.523409075748 edel = -0.539210D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.325959080146 HA= 304.216198844429 XC= -23.958619777751 LO= -627.991376698573 NL= 17.515959059706 EW= 221.368470416296 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2904 69 1 8 ---- TOTAL ENERGY FOR 2904 -TH ITER= -78.537433810257 edel = -0.140247D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.266859827440 HA= 303.601691553831 XC= -23.936685817173 LO= -627.290420411637 NL= 17.452650620987 EW= 221.368470416296 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 436, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2905 69 1 9 ---- TOTAL ENERGY FOR 2905 -TH ITER= -78.577424753394 edel = -0.399909D-01 : SOLVER = SUBMAT + RMM3 KI= 30.167453105986 HA= 300.976260424694 XC= -23.897158243484 LO= -624.594512016761 NL= 17.402061559874 EW= 221.368470416296 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 810, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 2905) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.16 8 1 2 11 betar_dot_Psi 0.03000 18.87 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 18.24 36 3 4 8 m_XC_cal_potential 0.02400 15.09 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.18 2 5 6 22 m_CD_softpart 0.00700 4.40 1 6 7 12 energy_eigen_values 0.00600 3.77 2 7 8 10 modified_gram_schmidt 0.00200 1.26 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 2905 )-th iteration 0.15900 / 629.942 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2906 69 1 10 ---- TOTAL ENERGY FOR 2906 -TH ITER= -78.586801693100 edel = -0.937694D-02 : SOLVER = SUBMAT + RMM3 KI= 30.133220285545 HA= 299.973961946442 XC= -23.884825630273 LO= -623.569544016965 NL= 17.391915305855 EW= 221.368470416296 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 130, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2907 69 1 11 ---- TOTAL ENERGY FOR 2907 -TH ITER= -78.587855370844 edel = -0.105368D-02 : SOLVER = SUBMAT + RMM3 KI= 30.151669279247 HA= 300.183543904333 XC= -23.892556228046 LO= -623.809697795881 NL= 17.410715053208 EW= 221.368470416296 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2427, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2908 69 1 12 ---- TOTAL ENERGY FOR 2908 -TH ITER= -78.591714721829 edel = -0.385935D-02 : SOLVER = SUBMAT + RMM3 KI= 30.156554350730 HA= 299.506949975547 XC= -23.894959305993 LO= -623.157110693434 NL= 17.428380535024 EW= 221.368470416296 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3569, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2909 69 1 13 ---- TOTAL ENERGY FOR 2909 -TH ITER= -78.599891061599 edel = -0.817634D-02 : SOLVER = SUBMAT + RMM3 KI= 30.122246471110 HA= 298.333371618838 XC= -23.880611750342 LO= -621.953234983964 NL= 17.409867166463 EW= 221.368470416296 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4822, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2910 69 1 14 ---- TOTAL ENERGY FOR 2910 -TH ITER= -78.603949165414 edel = -0.405810D-02 : SOLVER = SUBMAT + RMM3 KI= 30.067421352303 HA= 296.457876351058 XC= -23.857455953779 LO= -620.018360417439 NL= 17.378099086147 EW= 221.368470416296 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3571, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2911 69 1 15 ---- TOTAL ENERGY FOR 2911 -TH ITER= -78.604805561405 edel = -0.856396D-03 : SOLVER = SUBMAT + RMM3 KI= 30.046865899988 HA= 296.508934091035 XC= -23.850283150869 LO= -620.039420330476 NL= 17.360627512621 EW= 221.368470416296 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2467, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2912 69 1 16 ---- TOTAL ENERGY FOR 2912 -TH ITER= -78.605013521141 edel = -0.207960D-03 : SOLVER = SUBMAT + RMM3 KI= 30.050198434749 HA= 296.692912437942 XC= -23.851929458680 LO= -620.233360816532 NL= 17.368695465084 EW= 221.368470416296 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 373, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2913 69 1 17 ---- TOTAL ENERGY FOR 2913 -TH ITER= -78.605094866724 edel = -0.813456D-04 : SOLVER = SUBMAT + RMM3 KI= 30.049662624074 HA= 296.632260916727 XC= -23.851896957929 LO= -620.175424499242 NL= 17.371832633349 EW= 221.368470416296 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2914 69 1 18 ---- TOTAL ENERGY FOR 2914 -TH ITER= -78.605193139366 edel = -0.982726D-04 : SOLVER = SUBMAT + RMM3 KI= 30.053881991373 HA= 296.884096078931 XC= -23.853816009143 LO= -620.431399174814 NL= 17.373573557990 EW= 221.368470416296 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2915 69 1 19 ---- TOTAL ENERGY FOR 2915 -TH ITER= -78.605198679384 edel = -0.554002D-05 : SOLVER = SUBMAT + RMM3 KI= 30.052786903119 HA= 296.896458572621 XC= -23.853303092125 LO= -620.442109136713 NL= 17.372497657418 EW= 221.368470416296 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2916 69 1 20 ---- TOTAL ENERGY FOR 2916 -TH ITER= -78.605186102860 edel = 0.125765D-04 : SOLVER = SUBMAT + RMM3 KI= 30.053951914245 HA= 296.901291442232 XC= -23.853764583599 LO= -620.448295984899 NL= 17.373160692864 EW= 221.368470416296 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2917 69 1 21 ---- TOTAL ENERGY FOR 2917 -TH ITER= -78.605216944462 edel = -0.308416D-04 : SOLVER = SUBMAT + RMM3 KI= 30.051972506188 HA= 296.837923764089 XC= -23.852941994090 LO= -620.382721055463 NL= 17.372079418518 EW= 221.368470416296 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2918 69 1 22 ---- TOTAL ENERGY FOR 2918 -TH ITER= -78.605232246457 edel = -0.153020D-04 : SOLVER = SUBMAT + RMM3 KI= 30.050621998976 HA= 296.772464935314 XC= -23.852361381554 LO= -620.316149577221 NL= 17.371721361732 EW= 221.368470416296 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2919 69 1 23 ---- TOTAL ENERGY FOR 2919 -TH ITER= -78.605231963800 edel = 0.282657D-06 : SOLVER = SUBMAT + RMM3 KI= 30.050111598388 HA= 296.749177241882 XC= -23.852139196439 LO= -620.292425593744 NL= 17.371573569817 EW= 221.368470416296 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2920 69 1 24 ---- TOTAL ENERGY FOR 2920 -TH ITER= -78.605232490320 edel = -0.526521D-06 : SOLVER = SUBMAT + RMM3 KI= 30.050197173834 HA= 296.752430475129 XC= -23.852173764153 LO= -620.295778015719 NL= 17.371621224293 EW= 221.368470416296 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2921 69 1 25 ---- TOTAL ENERGY FOR 2921 -TH ITER= -78.605233104350 edel = -0.614030D-06 : SOLVER = SUBMAT + RMM3 KI= 30.050243391228 HA= 296.754752145189 XC= -23.852189146149 LO= -620.298125419801 NL= 17.371615508887 EW= 221.368470416296 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2922 69 1 26 ---- TOTAL ENERGY FOR 2922 -TH ITER= -78.605233856357 edel = -0.752007D-06 : SOLVER = SUBMAT + RMM3 KI= 30.050580330991 HA= 296.769309357793 XC= -23.852332222904 LO= -620.313001483510 NL= 17.371739744977 EW= 221.368470416296 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2923 69 1 27 ---- TOTAL ENERGY FOR 2923 -TH ITER= -78.605233866758 edel = -0.104012D-07 : SOLVER = SUBMAT + RMM3 KI= 30.050744678664 HA= 296.776608098134 XC= -23.852394027797 LO= -620.320463325618 NL= 17.371800293561 EW= 221.368470416296 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2924 69 1 28 ---- TOTAL ENERGY FOR 2924 -TH ITER= -78.605233995769 edel = -0.129011D-06 : SOLVER = SUBMAT + RMM3 KI= 30.050612348920 HA= 296.771482933388 XC= -23.852337436943 LO= -620.315206736455 NL= 17.371744479026 EW= 221.368470416296 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2925 69 1 29 ---- TOTAL ENERGY FOR 2925 -TH ITER= -78.605234022090 edel = -0.263212D-07 : SOLVER = SUBMAT + RMM3 KI= 30.050555252611 HA= 296.769269192859 XC= -23.852313851629 LO= -620.312940011298 NL= 17.371724979071 EW= 221.368470416296 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2926 69 1 30 ---- TOTAL ENERGY FOR 2926 -TH ITER= -78.605234061246 edel = -0.391560D-07 : SOLVER = SUBMAT + RMM3 KI= 30.050577940195 HA= 296.770397505734 XC= -23.852322443796 LO= -620.314087403481 NL= 17.371729923805 EW= 221.368470416296 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2927 69 1 31 ---- TOTAL ENERGY FOR 2927 -TH ITER= -78.605234078393 edel = -0.171469D-07 : SOLVER = SUBMAT + RMM3 KI= 30.050594127742 HA= 296.771341620880 XC= -23.852328417008 LO= -620.315043731501 NL= 17.371731905197 EW= 221.368470416296 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2928 69 1 32 ---- TOTAL ENERGY FOR 2928 -TH ITER= -78.605234082084 edel = -0.369121D-08 : SOLVER = SUBMAT + RMM3 KI= 30.050604111084 HA= 296.771463167411 XC= -23.852331768984 LO= -620.315177273825 NL= 17.371737265933 EW= 221.368470416296 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2929 69 1 33 ---- TOTAL ENERGY FOR 2929 -TH ITER= -78.605234090597 edel = -0.851225D-08 : SOLVER = SUBMAT + RMM3 KI= 30.050602949443 HA= 296.771458794837 XC= -23.852330859747 LO= -620.315171781558 NL= 17.371736390133 EW= 221.368470416296 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2930 69 1 34 ---- TOTAL ENERGY FOR 2930 -TH ITER= -78.605234091815 edel = -0.121855D-08 : SOLVER = SUBMAT + RMM3 KI= 30.050603128171 HA= 296.771382950995 XC= -23.852329947159 LO= -620.315094360534 NL= 17.371733720415 EW= 221.368470416296 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1219D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.101182967916D-02 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 2930 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.318785 5.390634 12.051152 -0.000184 0.000000 0.000995 0.001012 !forc 2 11 9.853422 1.796878 34.339275 0.000184 0.000000 -0.000995 0.001012 !forc 3 2 8.436323 5.390634 10.635408 -0.000214 0.000000 0.000735 0.000765 !forc 4 12 5.735884 1.796878 35.755019 0.000214 0.000000 -0.000735 0.000765 !forc 5 3 3.826999 1.796878 9.310380 -0.000042 0.000000 0.000689 0.000691 !forc 6 13 10.345208 5.390634 37.080047 0.000042 0.000000 -0.000689 0.000691 !forc 7 4 10.497201 1.796878 9.131745 -0.000054 0.000000 0.000573 0.000576 !forc 8 14 3.675006 5.390634 37.258682 0.000054 0.000000 -0.000573 0.000576 !forc 9 5 0.076323 1.796878 6.859225 0.000050 0.000000 0.000537 0.000539 !forc 10 15 -0.156639 5.390634 39.555207 -0.000050 0.000000 -0.000537 0.000539 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 41113 newldg = 13655 Ewald sum = 0.221180795933D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 2930) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 18.96 8 1 2 8 m_XC_cal_potential 0.03600 17.06 3 2 3 11 betar_dot_Psi 0.03600 17.06 12 3 4 13 m_ES_WF_in_Rspace(1) 0.03100 14.69 42 4 5 16 evolve_WFs_in_subspace 0.01600 7.58 2 5 6 26 m_Force_term_drv_of_flmt 0.01600 7.58 1 6 7 12 energy_eigen_values 0.01100 5.21 4 7 8 22 m_CD_softpart 0.00700 3.32 1 8 9 10 modified_gram_schmidt 0.00500 2.37 4 9 10 25 m_CD_mix_pulay 0.00100 0.47 1 10 Total cputime of ( 2930 )-th iteration 0.21100 / 633.996 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2931 69 2 1 ---- TOTAL ENERGY FOR 2931 -TH ITER= -78.605255458872 edel = -0.213671D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.047388004887 HA= 296.587220167635 XC= -23.851015543586 LO= -619.940280168720 NL= 17.370636148093 EW= 221.180795932819 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 2931) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05700 21.92 6 1 2 17 decide_correction_vector 0.05600 21.54 6 2 3 15 m_ES_Vnonlocal_W 0.04400 16.92 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04200 16.15 54 4 5 20 prepare_Hloc_phi 0.03900 15.00 6 5 6 11 betar_dot_Psi 0.03100 11.92 10 6 7 8 m_XC_cal_potential 0.02300 8.85 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.00 2 8 9 22 m_CD_softpart 0.00700 2.69 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.31 6 10 Total cputime of ( 2931 )-th iteration 0.26000 / 634.256 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2932 69 2 2 ---- TOTAL ENERGY FOR 2932 -TH ITER= -78.605255557371 edel = -0.984983D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.047281711522 HA= 296.577971524942 XC= -23.850980425735 LO= -619.931098396099 NL= 17.370774095180 EW= 221.180795932819 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2933 69 2 3 ---- TOTAL ENERGY FOR 2933 -TH ITER= -78.605255612412 edel = -0.550414D-07 : SOLVER = SUBMAT + RMM3 KI= 30.047330574675 HA= 296.579423867193 XC= -23.851000902233 LO= -619.932626108861 NL= 17.370821023995 EW= 221.180795932819 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 2933) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.79 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03200 20.13 36 2 3 11 betar_dot_Psi 0.03100 19.50 10 3 4 8 m_XC_cal_potential 0.02400 15.09 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.18 2 5 6 22 m_CD_softpart 0.00700 4.40 1 6 7 12 energy_eigen_values 0.00600 3.77 2 7 8 10 modified_gram_schmidt 0.00200 1.26 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 2933 )-th iteration 0.15900 / 634.675 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2934 69 2 4 ---- TOTAL ENERGY FOR 2934 -TH ITER= -78.605255674906 edel = -0.624933D-07 : SOLVER = SUBMAT + RMM3 KI= 30.047382505225 HA= 296.581713898136 XC= -23.851018736213 LO= -619.934974297001 NL= 17.370845022128 EW= 221.180795932819 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2935 69 2 5 ---- TOTAL ENERGY FOR 2935 -TH ITER= -78.605255710488 edel = -0.355826D-07 : SOLVER = SUBMAT + RMM3 KI= 30.047459278998 HA= 296.586075785271 XC= -23.851046535945 LO= -619.939441168193 NL= 17.370900996561 EW= 221.180795932819 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2936 69 2 6 ---- TOTAL ENERGY FOR 2936 -TH ITER= -78.605255708771 edel = 0.171666D-08 : SOLVER = SUBMAT + RMM3 KI= 30.047458448625 HA= 296.586024373891 XC= -23.851045502921 LO= -619.939390458981 NL= 17.370901497795 EW= 221.180795932819 PC= 0.000000000000 EN= 0.000000000000 edeltb = 0.1717D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.949233998090D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 2936 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.318142 5.390634 12.054634 -0.000181 0.000000 0.000932 0.000949 !forc 2 11 9.854065 1.796878 34.335793 0.000181 0.000000 -0.000932 0.000949 !forc 3 2 8.435576 5.390634 10.637980 -0.000179 0.000000 0.000695 0.000718 !forc 4 12 5.736631 1.796878 35.752447 0.000179 0.000000 -0.000695 0.000718 !forc 5 3 3.826851 1.796878 9.312792 -0.000010 0.000000 0.000697 0.000697 !forc 6 13 10.345356 5.390634 37.077635 0.000010 0.000000 -0.000697 0.000697 !forc 7 4 10.497014 1.796878 9.133751 -0.000077 0.000000 0.000576 0.000581 !forc 8 14 3.675193 5.390634 37.256676 0.000077 0.000000 -0.000576 0.000581 !forc 9 6 7.004939 1.796878 6.188491 -0.000014 0.000000 0.000490 0.000490 !forc 10 16 7.167268 5.390634 40.201936 0.000014 0.000000 -0.000490 0.000490 STRESS TENSOR KI 0.0041834654 -0.0000000000 0.0000075323 -0.0000000000 0.0042040722 -0.0000000000 0.0000075323 -0.0000000000 0.0042515469 STRESS TENSOR G1 -0.0004152940 0.0000000000 -0.0000044397 0.0000000000 -0.0004136497 0.0000000000 -0.0000044397 0.0000000000 -0.0004249899 STRESS TENSOR G2 0.0002943156 -0.0000000000 0.0000029482 -0.0000000000 0.0002942358 -0.0000000000 0.0000029482 -0.0000000000 0.0003001443 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014158625 0.0000000000 -0.0000000000 0.0000000000 -0.0014158625 0.0000000000 -0.0000000000 0.0000000000 -0.0014158625 STRESS TENSOR XC -0.0015368408 0.0000000000 -0.0000014915 0.0000000000 -0.0015352763 0.0000000000 -0.0000014915 0.0000000000 -0.0015407081 STRESS TENSOR LO -0.1259931307 0.0000000000 0.0011170300 0.0000000000 -0.1279200580 0.0000000000 0.0011170300 0.0000000000 0.1216445892 STRESS TENSOR HA 0.0608781870 -0.0000000000 -0.0003771752 -0.0000000000 0.0616818271 -0.0000000000 -0.0003771752 -0.0000000000 -0.0601823349 STRESS TENSOR NL 0.0051233190 -0.0000000000 -0.0000523627 -0.0000000000 0.0051283879 -0.0000000000 -0.0000523627 -0.0000000000 0.0050952997 STRESS TENSOR EW 0.0573437409 -0.0000000000 -0.0006952836 -0.0000000000 0.0584463833 -0.0000000000 -0.0006952836 -0.0000000000 -0.0692716675 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000012591 -0.0000000000 -0.0000017507 -0.0000000000 0.0000053363 0.0000000000 -0.0000017507 0.0000000000 -0.0000032747 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000012591 -0.0000000000 -0.0000017507 -0.0000000000 0.0000053363 0.0000000000 -0.0000017507 0.0000000000 -0.0000032747 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.31814195 5.39063376 12.05463413 0.3044383 0.7500000 0.2598748 !ion 2 8.43557559 5.39063376 10.63798008 0.5931587 0.7500000 0.2295023 !ion 3 3.82685105 1.79687792 9.31279196 0.2696349 0.2500000 0.2007838 !ion 4 10.49701364 1.79687792 9.13375144 0.7376132 0.2500000 0.1971684 !ion 5 0.07649708 1.79687792 6.86110466 0.0062003 0.2500000 0.1478259 !ion 6 7.00493910 1.79687792 6.18849121 0.4922404 0.2500000 0.1335858 !ion 7 0.00689173 5.39063376 4.20647840 0.0009943 0.7500000 0.0906292 !ion 8 7.14390708 5.39063376 3.60705859 0.5016774 0.7500000 0.0779736 !ion 9 3.37863635 5.39063376 1.29465344 0.2372132 0.7500000 0.0280160 !ion 10 10.89187246 5.39063376 1.28252111 0.7643645 0.7500000 0.0280273 !ion 11 9.85406508 1.79687792 34.33579282 0.6955617 0.2500000 0.7401252 !ion 12 5.73663144 1.79687792 35.75244687 0.4068413 0.2500000 0.7704977 !ion 13 10.34535598 5.39063376 37.07763500 0.7303651 0.7500000 0.7992162 !ion 14 3.67519339 5.39063376 37.25667551 0.2623868 0.7500000 0.8028316 !ion 15 -0.15681395 5.39063376 39.55332765 -0.0062003 0.7500000 0.8521741 !ion 16 7.16726793 5.39063376 40.20193574 0.5077596 0.7500000 0.8664142 !ion 17 -0.08720859 1.79687792 42.20795391 -0.0009943 0.2500000 0.9093708 !ion 18 7.02829995 1.79687792 42.78336836 0.4983226 0.2500000 0.9220264 !ion 19 10.79357068 1.79687792 45.09577352 0.7627868 0.2500000 0.9719840 !ion 20 3.28033457 1.79687792 45.10790584 0.2356355 0.2500000 0.9719727 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05201079 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.003512 0.014444 0.021388 0.068575 0.079856 0.096442 ik = 2 0.027332 0.040332 0.046947 0.096567 0.097998 0.127893 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07400 3 1 2 15 m_ES_Vnonlocal_W 0.04100 8 2 3 11 betar_dot_Psi 0.03100 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02800 36 4 5 26 m_Force_term_drv_of_flmt 0.01500 1 5 6 16 evolve_WFs_in_subspace 0.01200 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00600 2 8 9 10 modified_gram_schmidt 0.00200 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 23 m_CD_hardpart 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.304438 0.750000 0.259875 4.3181 5.3906 12.0546 1 1 1 !** 2 0.593159 0.750000 0.229502 8.4356 5.3906 10.6380 1 1 1 !** 3 0.269635 0.250000 0.200784 3.8269 1.7969 9.3128 1 1 1 !** 4 0.737613 0.250000 0.197168 10.4970 1.7969 9.1338 1 1 1 !** 5 0.006200 0.250000 0.147826 0.0765 1.7969 6.8611 1 1 1 !** 6 0.492240 0.250000 0.133586 7.0049 1.7969 6.1885 1 1 1 !** 7 0.000994 0.750000 0.090629 0.0069 5.3906 4.2065 1 1 1 !** 8 0.501677 0.750000 0.077974 7.1439 5.3906 3.6071 1 1 1 !** 9 0.237213 0.750000 0.028016 3.3786 5.3906 1.2947 1 1 1 !** 10 0.764365 0.750000 0.028027 10.8919 5.3906 1.2825 1 1 1 !** 11 0.695562 0.250000 0.740125 9.8541 1.7969 34.3358 1 1 1 !** 12 0.406841 0.250000 0.770498 5.7366 1.7969 35.7524 1 1 1 !** 13 0.730365 0.750000 0.799216 10.3454 5.3906 37.0776 1 1 1 !** 14 0.262387 0.750000 0.802832 3.6752 5.3906 37.2567 1 1 1 !** 15 -0.006200 0.750000 0.852174 -0.1568 5.3906 39.5533 1 1 1 !** 16 0.507760 0.750000 0.866414 7.1673 5.3906 40.2019 1 1 1 !** 17 -0.000994 0.250000 0.909371 -0.0872 1.7969 42.2080 1 1 1 !** 18 0.498323 0.250000 0.922026 7.0283 1.7969 42.7834 1 1 1 !** 19 0.762787 0.250000 0.971984 10.7936 1.7969 45.0958 1 1 1 !** 20 0.235635 0.250000 0.971973 3.2803 1.7969 45.1079 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2525238968 -0.0000000000 -0.0240053567 b_vector -0.0000000000 7.1875116743 -0.0000000000 c_vector -0.0803168672 0.0000000000 46.4144323084 -- stress tensor obtained from iteration_unit_cell 69 -- -0.0000012591 -0.0000000000 -0.0000017507 -0.0000000000 0.0000053363 0.0000000000 -0.0000017507 0.0000000000 -0.0000032747 -- current cps and pos -- 4.3181419508 5.3906337557 12.0546341276 0.3044383096 0.7500000000 0.2598748208 8.4355755912 5.3906337557 10.6379800768 0.5931586965 0.7500000000 0.2295023020 3.8268510500 1.7968779186 9.3127919566 0.2696348662 0.2500000000 0.2007837686 10.4970136422 1.7968779186 9.1337514398 0.7376131880 0.2500000000 0.1971683731 0.0764970807 1.7968779186 6.8611046592 0.0062003047 0.2500000000 0.1478258627 7.0049390959 1.7968779186 6.1884912134 0.4922404156 0.2500000000 0.1335857687 0.0068917275 5.3906337557 4.2064784021 0.0009942646 0.7500000000 0.0906291871 7.1439070760 5.3906337557 3.6070585914 0.5016774380 0.7500000000 0.0779736250 3.3786363482 5.3906337557 1.2946534367 0.2372131794 0.7500000000 0.0280160234 10.8918724567 5.3906337557 1.2825211139 0.7643645152 0.7500000000 0.0280272728 9.8540650787 1.7968779186 34.3357928241 0.6955616904 0.2500000000 0.7401251792 5.7366314384 1.7968779186 35.7524468750 0.4068413035 0.2500000000 0.7704976980 10.3453559796 5.3906337557 37.0776349952 0.7303651338 0.7500000000 0.7992162314 3.6751933873 5.3906337557 37.2566755119 0.2623868120 0.7500000000 0.8028316269 -0.1568139479 5.3906337557 39.5533276492 -0.0062003047 0.7500000000 0.8521741373 7.1672679336 5.3906337557 40.2019357384 0.5077595844 0.7500000000 0.8664142313 -0.0872085947 1.7968779186 42.2079539063 -0.0009942646 0.2500000000 0.9093708129 7.0282999536 1.7968779186 42.7833683604 0.4983225620 0.2500000000 0.9220263750 10.7935706813 1.7968779186 45.0957735150 0.7627868206 0.2500000000 0.9719839766 3.2803345728 1.7968779186 45.1079058379 0.2356354848 0.2500000000 0.9719727272 -- max. stress : 0.0000053363 -- -- force acting on the unit cell -- a_vector -0.0000179035 -0.0000000000 -0.0000248739 b_vector 0.0000000000 0.0000383550 0.0000000000 c_vector -0.0000811588 0.0000000000 -0.0001518512 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0009072260 -0.0000000000 0.0010060493 b_vector -0.0000000000 -0.0012458987 -0.0000000000 c_vector 0.0032657419 0.0000000000 -0.0052635353 max: 0.0052635353 -- new lattice -- a_vector 14.2534311228 -0.0000000000 -0.0229993074 b_vector -0.0000000000 7.1862657756 -0.0000000000 c_vector -0.0770511253 0.0000000000 46.4091687731 -- new cps and pos -- 4.3192668293 5.3896993317 12.0535725473 0.3044383096 0.7500000000 0.2598748208 8.4368632155 5.3896993317 10.6373688302 0.5931586965 0.7500000000 0.2295023020 3.8277513777 1.7965664439 9.3120063901 0.2696348662 0.2500000000 0.2007837686 10.4983267251 1.7965664439 9.1334557124 0.7376131880 0.2500000000 0.1971683731 0.0769854669 1.7965664439 6.8603328104 0.0062003047 0.2500000000 0.1478258627 7.0058219259 1.7965664439 6.1882832981 0.4922404156 0.2500000000 0.1335857687 0.0071886011 5.3896993317 4.2060023725 0.0009942646 0.7500000000 0.0906291871 7.1446168525 5.3896993317 3.6071528867 0.5016774380 0.7500000000 0.0779736250 3.3789430473 5.3896993317 1.2947446216 0.2372131794 0.7500000000 0.0280160234 10.8926574379 5.3896993317 1.2831425798 0.7643645152 0.7500000000 0.0280272728 9.8571131682 1.7965664439 34.3325969185 0.6955616904 0.2500000000 0.7401251792 5.7395167821 1.7965664439 35.7488006355 0.4068413035 0.2500000000 0.7704976980 10.3486286198 5.3896993317 37.0741630756 0.7303651338 0.7500000000 0.7992162314 3.6780532724 5.3896993317 37.2527137534 0.2623868120 0.7500000000 0.8028316269 -0.1540365922 5.3896993317 39.5488359627 -0.0062003047 0.7500000000 0.8521741373 7.1705580716 5.3896993317 40.1978861677 0.5077595844 0.7500000000 0.8664142313 -0.0842397263 1.7965664439 42.2031664006 -0.0009942646 0.2500000000 0.9093708129 7.0317631450 1.7965664439 42.7790165791 0.4983225620 0.2500000000 0.9220263750 10.7974369502 1.7965664439 45.0914248442 0.7627868206 0.2500000000 0.9719839766 3.2837225596 1.7965664439 45.1030268860 0.2356354848 0.2500000000 0.9719727272 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4408 0.0000 0.0002 14.2534 -0.0000 -0.0771 0.0000 0.8743 0.0000 -0.0000 7.1863 0.0000 0.0007 -0.0000 0.1354 -0.0230 -0.0000 46.4092 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.25345 a2= 7.18627 a3= 46.40923 a.u. a = 90.00000 b = 90.18758 g = 90.00000 deg. axis angle 18.91353 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4408 0.0000 0.0002 14.2534 -0.0000 -0.0771 0.0000 0.8743 0.0000 -0.0000 7.1863 0.0000 0.0007 -0.0000 0.1354 -0.0230 -0.0000 46.4092 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.319266829 5.389699332 12.053572547 0.000000000 2 8.436863215 5.389699332 10.637368830 0.000000000 3 3.827751378 1.796566444 9.312006390 0.000000000 4 10.498326725 1.796566444 9.133455712 0.000000000 5 0.076985467 1.796566444 6.860332810 0.000000000 6 7.005821926 1.796566444 6.188283298 0.000000000 7 0.007188601 5.389699332 4.206002372 0.000000000 8 7.144616853 5.389699332 3.607152887 0.000000000 9 3.378943047 5.389699332 1.294744622 0.000000000 10 10.892657438 5.389699332 1.283142580 0.000000000 11 9.857113168 1.796566444 34.332596918 0.000000000 12 5.739516782 1.796566444 35.748800636 0.000000000 13 10.348628620 5.389699332 37.074163076 0.000000000 14 3.678053272 5.389699332 37.252713753 0.000000000 15 -0.154036592 5.389699332 39.548835963 0.000000000 16 7.170558072 5.389699332 40.197886168 0.000000000 17 -0.084239726 1.796566444 42.203166401 0.000000000 18 7.031763145 1.796566444 42.779016579 0.000000000 19 10.797436950 1.796566444 45.091424844 0.000000000 20 3.283722560 1.796566444 45.103026886 0.000000000 === Symmetrized internal coordinates === 1 0.304438310 0.750000000 0.259874821 2 0.593158697 0.750000000 0.229502302 3 0.269634866 0.250000000 0.200783769 4 0.737613188 0.250000000 0.197168373 5 0.006200305 0.250000000 0.147825863 6 0.492240416 0.250000000 0.133585769 7 0.000994265 0.750000000 0.090629187 8 0.501677438 0.750000000 0.077973625 9 0.237213179 0.750000000 0.028016023 10 0.764364515 0.750000000 0.028027273 11 0.695561690 0.250000000 0.740125179 12 0.406841303 0.250000000 0.770497698 13 0.730365134 0.750000000 0.799216231 14 0.262386812 0.750000000 0.802831627 15 -0.006200305 0.750000000 0.852174137 16 0.507759584 0.750000000 0.866414231 17 -0.000994265 0.250000000 0.909370813 18 0.498322562 0.250000000 0.922026375 19 0.762786821 0.250000000 0.971983977 20 0.235635485 0.250000000 0.971972727 === Lattice parameters === a ,b ,c = 14.25344968 7.18626578 46.40923274 Bohr alpha,beta,gamma = 90.00000000 90.18757788 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 3.5931 0.0000 1.0000 0.0000 0.5000 -0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 3.5931 -0.0000 -1.0000 -0.0000 0.5000 0.0000 -0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 60 KNXP,KNYP,KNZP = 19 10 60 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 60 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5163 41093 41093 !pwBS kgp_reduced = 41093 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 41093 !kgp = 41093 !kgp_reduced = 41093 !|| ista_kngp, iend_kngp = 1, 2055, mp_kngp = 2055, kngp = 41093 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 630 n_rGpv = 19 10 60 mmdim = 38 20 120 !pwBS: g_list size = 38 20 120 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 89741184 102198976 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 102186432 102186624 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1101 -0.3279 0.0675 -0.2500 -0.3750 0.5000 0.5000 2 -0.1101 -0.1093 0.0675 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5169 5169 6417 !# JJT(=sum(iba)) = 10296 MEAN GRV = 3.99983919 !# pwbs kg_gamma = 0 ! iba( 1) = 5127, nbase( 5127, 1) = 6417 ! iba( 2) = 5169, nbase( 5169, 2) = 5811 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2055, mp_kgpm = 2055, kgpm = 41093 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5127 <> !|| ik = 2 iba( 2) = 5169 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002008558361 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2008558361D-02 alf = 2.166667 aamin = 13.000000 ! kg = 41093 newldg = 13655 Ewald sum = 0.221174734200D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.88100 1 1 2 8 m_XC_cal_potential 0.08600 4 2 3 15 m_ES_Vnonlocal_W 0.04100 8 3 4 11 betar_dot_Psi 0.03700 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03200 42 5 6 2 m_PP_vanderbilt_type 0.01700 2 6 7 26 m_Force_term_drv_of_flmt 0.01500 1 7 8 16 evolve_WFs_in_subspace 0.01200 2 8 9 12 energy_eigen_values 0.01100 4 9 10 4 m_PP_local_part 0.01100 1 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00400 4 12 13 25 m_CD_mix_pulay 0.00100 1 13 14 23 m_CD_hardpart 0.00100 1 14 15 30 m_CD_wd_chgq 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 2937 70 1 1 ---- TOTAL ENERGY FOR 2937 -TH ITER= -47.738941051713 edel = 0.308663D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.352566706148 HA= 223.277937778158 XC= -21.843834617886 LO= -538.974792030499 NL= 17.274446912360 EW= 221.174734200005 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1237, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 2937) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06100 23.46 6 1 2 17 decide_correction_vector 0.05700 21.92 6 2 3 20 prepare_Hloc_phi 0.03900 15.00 6 3 4 13 m_ES_WF_in_Rspace(1) 0.03800 14.62 54 4 5 15 m_ES_Vnonlocal_W 0.03600 13.85 8 5 6 11 betar_dot_Psi 0.02400 9.23 10 6 7 8 m_XC_cal_potential 0.02400 9.23 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.77 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.62 6 9 10 22 m_CD_softpart 0.00700 2.69 1 10 Total cputime of ( 2937 )-th iteration 0.26000 / 636.490 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2938 70 1 2 ---- TOTAL ENERGY FOR 2938 -TH ITER= -76.020142675477 edel = -0.282812D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.712697816714 HA= 316.852640889358 XC= -24.271673009111 LO= -643.212050072578 NL= 20.723662651661 EW= 221.174734200005 PC= 0.000000000000 EN= -0.000155151526 PHYSICALLY CORRECT ENERGY = -76.020065099714 ### Warning(4202): Number of <> = 159, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2939 70 1 3 ---- TOTAL ENERGY FOR 2939 -TH ITER= -77.681692304305 edel = -0.166155D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.627884894660 HA= 316.267810664305 XC= -24.371351552850 LO= -642.008831337026 NL= 19.628060826601 EW= 221.174734200005 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2940 70 1 4 ---- TOTAL ENERGY FOR 2940 -TH ITER= -78.215151780898 edel = -0.533459D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.228134406126 HA= 310.132144519622 XC= -24.280992996275 LO= -635.407366399962 NL= 18.938194489585 EW= 221.174734200005 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2941 70 1 5 ---- TOTAL ENERGY FOR 2941 -TH ITER= -78.412479570866 edel = -0.197328D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.385062418541 HA= 307.722410514959 XC= -23.978636817517 LO= -631.405673104895 NL= 17.689623218041 EW= 221.174734200005 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2942 70 1 6 ---- TOTAL ENERGY FOR 2942 -TH ITER= -78.446537867533 edel = -0.340583D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.322909590701 HA= 306.886560163811 XC= -23.955323751248 LO= -630.455241830886 NL= 17.579823760084 EW= 221.174734200005 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2943 70 1 7 ---- TOTAL ENERGY FOR 2943 -TH ITER= -78.529775437924 edel = -0.832376D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.315892995867 HA= 303.671366468105 XC= -23.955909899144 LO= -627.245079888916 NL= 17.509220686160 EW= 221.174734200005 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2944 70 1 8 ---- TOTAL ENERGY FOR 2944 -TH ITER= -78.542435833103 edel = -0.126604D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.265799909598 HA= 303.139727865940 XC= -23.936718494908 LO= -626.643359713103 NL= 17.457380399364 EW= 221.174734200005 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2945 70 1 9 ---- TOTAL ENERGY FOR 2945 -TH ITER= -78.570915748524 edel = -0.284799D-01 : SOLVER = SUBMAT + RMM3 KI= 30.184934228758 HA= 301.357636099827 XC= -23.903521759881 LO= -624.797738239359 NL= 17.413039722125 EW= 221.174734200005 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 360, (node 0) = 0 << CPU Time Consumption -- TOP 8 Subroutines ( 2945) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03400 21.38 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02800 17.61 36 2 3 8 m_XC_cal_potential 0.02400 15.09 2 3 4 11 betar_dot_Psi 0.02300 14.47 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.43 2 5 6 10 modified_gram_schmidt 0.01300 8.18 2 6 7 22 m_CD_softpart 0.00700 4.40 1 7 8 12 energy_eigen_values 0.00600 3.77 2 8 Total cputime of ( 2945 )-th iteration 0.15900 / 638.473 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2946 70 1 10 ---- TOTAL ENERGY FOR 2946 -TH ITER= -78.581990234781 edel = -0.110745D-01 : SOLVER = SUBMAT + RMM3 KI= 30.147719480587 HA= 300.331611827925 XC= -23.890126609451 LO= -623.743243641742 NL= 17.397314507894 EW= 221.174734200005 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 426, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2947 70 1 11 ---- TOTAL ENERGY FOR 2947 -TH ITER= -78.592521145085 edel = -0.105309D-01 : SOLVER = SUBMAT + RMM3 KI= 30.145972756094 HA= 299.507112990368 XC= -23.890898273609 LO= -622.938803792461 NL= 17.409360974518 EW= 221.174734200005 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3107, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2948 70 1 12 ---- TOTAL ENERGY FOR 2948 -TH ITER= -78.600268150290 edel = -0.774701D-02 : SOLVER = SUBMAT + RMM3 KI= 30.120506642854 HA= 298.099461153513 XC= -23.881246789516 LO= -621.519445690334 NL= 17.405722333189 EW= 221.174734200005 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4291, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 2948) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03500 20.83 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03000 17.86 36 2 3 11 betar_dot_Psi 0.02400 14.29 10 3 4 8 m_XC_cal_potential 0.02400 14.29 2 4 5 10 modified_gram_schmidt 0.02000 11.90 2 5 6 16 evolve_WFs_in_subspace 0.01400 8.33 2 6 7 22 m_CD_softpart 0.00700 4.17 1 7 8 12 energy_eigen_values 0.00600 3.57 2 8 9 25 m_CD_mix_pulay 0.00100 0.60 1 9 Total cputime of ( 2948 )-th iteration 0.16800 / 638.960 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2949 70 1 13 ---- TOTAL ENERGY FOR 2949 -TH ITER= -78.603870935636 edel = -0.360279D-02 : SOLVER = SUBMAT + RMM3 KI= 30.091507349752 HA= 297.062483282797 XC= -23.867847978075 LO= -620.455072105071 NL= 17.390324314955 EW= 221.174734200005 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4407, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 2949) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03500 22.01 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02800 17.61 36 2 3 11 betar_dot_Psi 0.02500 15.72 10 3 4 8 m_XC_cal_potential 0.02300 14.47 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.81 2 5 6 10 modified_gram_schmidt 0.01100 6.92 2 6 7 22 m_CD_softpart 0.00700 4.40 1 7 8 12 energy_eigen_values 0.00500 3.14 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 2949 )-th iteration 0.15900 / 639.119 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2950 70 1 14 ---- TOTAL ENERGY FOR 2950 -TH ITER= -78.604618453080 edel = -0.747517D-03 : SOLVER = SUBMAT + RMM3 KI= 30.072085459142 HA= 296.506418106202 XC= -23.859038439045 LO= -619.877374491331 NL= 17.378556711946 EW= 221.174734200005 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2629, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2951 70 1 15 ---- TOTAL ENERGY FOR 2951 -TH ITER= -78.604927142624 edel = -0.308690D-03 : SOLVER = SUBMAT + RMM3 KI= 30.062846832404 HA= 296.897354376081 XC= -23.856645922229 LO= -620.259872572671 NL= 17.376655943786 EW= 221.174734200005 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2174, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2952 70 1 16 ---- TOTAL ENERGY FOR 2952 -TH ITER= -78.605015117695 edel = -0.879751D-04 : SOLVER = SUBMAT + RMM3 KI= 30.054939312052 HA= 296.860296845148 XC= -23.853999490750 LO= -620.213830017657 NL= 17.372844033506 EW= 221.174734200005 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2953 70 1 17 ---- TOTAL ENERGY FOR 2953 -TH ITER= -78.605114654246 edel = -0.995366D-04 : SOLVER = SUBMAT + RMM3 KI= 30.057895888984 HA= 296.823398457476 XC= -23.855409521835 LO= -620.180591620795 NL= 17.374857941919 EW= 221.174734200005 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2954 70 1 18 ---- TOTAL ENERGY FOR 2954 -TH ITER= -78.605170836484 edel = -0.561822D-04 : SOLVER = SUBMAT + RMM3 KI= 30.053539470353 HA= 296.700690725208 XC= -23.853746827996 LO= -620.052259226253 NL= 17.371870822197 EW= 221.174734200005 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2955 70 1 19 ---- TOTAL ENERGY FOR 2955 -TH ITER= -78.605225594946 edel = -0.547585D-04 : SOLVER = SUBMAT + RMM3 KI= 30.050854513103 HA= 296.632965650451 XC= -23.852534278150 LO= -619.982620770769 NL= 17.371375090414 EW= 221.174734200005 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2956 70 1 20 ---- TOTAL ENERGY FOR 2956 -TH ITER= -78.605231298025 edel = -0.570308D-05 : SOLVER = SUBMAT + RMM3 KI= 30.048797375487 HA= 296.558432671320 XC= -23.851622043159 LO= -619.906065704062 NL= 17.370492202383 EW= 221.174734200005 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2957 70 1 21 ---- TOTAL ENERGY FOR 2957 -TH ITER= -78.605235668433 edel = -0.437041D-05 : SOLVER = SUBMAT + RMM3 KI= 30.050353694981 HA= 296.587600551547 XC= -23.852255151178 LO= -619.937232074612 NL= 17.371563110824 EW= 221.174734200005 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2958 70 1 22 ---- TOTAL ENERGY FOR 2958 -TH ITER= -78.605236327904 edel = -0.659471D-06 : SOLVER = SUBMAT + RMM3 KI= 30.050337499268 HA= 296.579446948887 XC= -23.852223786928 LO= -619.929209650876 NL= 17.371678461740 EW= 221.174734200005 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2959 70 1 23 ---- TOTAL ENERGY FOR 2959 -TH ITER= -78.605236676689 edel = -0.348784D-06 : SOLVER = SUBMAT + RMM3 KI= 30.050354667083 HA= 296.576935938665 XC= -23.852241824259 LO= -619.926714503756 NL= 17.371694845572 EW= 221.174734200005 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2960 70 1 24 ---- TOTAL ENERGY FOR 2960 -TH ITER= -78.605236919378 edel = -0.242689D-06 : SOLVER = SUBMAT + RMM3 KI= 30.050373443797 HA= 296.579678364122 XC= -23.852244536358 LO= -619.929447291746 NL= 17.371668900803 EW= 221.174734200005 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2961 70 1 25 ---- TOTAL ENERGY FOR 2961 -TH ITER= -78.605237058489 edel = -0.139111D-06 : SOLVER = SUBMAT + RMM3 KI= 30.050393366388 HA= 296.581111319574 XC= -23.852251911199 LO= -619.930930311892 NL= 17.371706278634 EW= 221.174734200005 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2962 70 1 26 ---- TOTAL ENERGY FOR 2962 -TH ITER= -78.605237132976 edel = -0.744877D-07 : SOLVER = SUBMAT + RMM3 KI= 30.050321344917 HA= 296.583560061452 XC= -23.852223631410 LO= -619.933289160828 NL= 17.371660052888 EW= 221.174734200005 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2963 70 1 27 ---- TOTAL ENERGY FOR 2963 -TH ITER= -78.605237158485 edel = -0.255084D-07 : SOLVER = SUBMAT + RMM3 KI= 30.050305202656 HA= 296.582586243567 XC= -23.852217004248 LO= -619.932297979569 NL= 17.371652179104 EW= 221.174734200005 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2964 70 1 28 ---- TOTAL ENERGY FOR 2964 -TH ITER= -78.605237175598 edel = -0.171135D-07 : SOLVER = SUBMAT + RMM3 KI= 30.050298746179 HA= 296.581917361958 XC= -23.852214013885 LO= -619.931625623929 NL= 17.371652154074 EW= 221.174734200005 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2965 70 1 29 ---- TOTAL ENERGY FOR 2965 -TH ITER= -78.605237193435 edel = -0.178367D-07 : SOLVER = SUBMAT + RMM3 KI= 30.050302927666 HA= 296.582474889435 XC= -23.852215887556 LO= -619.932187929623 NL= 17.371654606638 EW= 221.174734200005 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2966 70 1 30 ---- TOTAL ENERGY FOR 2966 -TH ITER= -78.605237202942 edel = -0.950729D-08 : SOLVER = SUBMAT + RMM3 KI= 30.050297434841 HA= 296.582210099601 XC= -23.852213905910 LO= -619.931914822565 NL= 17.371649791085 EW= 221.174734200005 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2967 70 1 31 ---- TOTAL ENERGY FOR 2967 -TH ITER= -78.605237211842 edel = -0.890039D-08 : SOLVER = SUBMAT + RMM3 KI= 30.050288491163 HA= 296.582111529263 XC= -23.852210815836 LO= -619.931806155457 NL= 17.371645539019 EW= 221.174734200005 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2968 70 1 32 ---- TOTAL ENERGY FOR 2968 -TH ITER= -78.605237213431 edel = -0.158856D-08 : SOLVER = SUBMAT + RMM3 KI= 30.050289706679 HA= 296.582100280521 XC= -23.852211228163 LO= -619.931798102334 NL= 17.371647929861 EW= 221.174734200005 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1589D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.992134226467D-03 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 2968 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.319267 5.389699 12.053573 -0.000184 0.000000 0.000975 0.000992 !forc 2 11 9.857113 1.796566 34.332597 0.000184 0.000000 -0.000975 0.000992 !forc 3 2 8.436863 5.389699 10.637369 -0.000222 0.000000 0.000719 0.000753 !forc 4 12 5.739517 1.796566 35.748801 0.000222 0.000000 -0.000719 0.000753 !forc 5 3 3.827751 1.796566 9.312006 -0.000047 0.000000 0.000682 0.000684 !forc 6 13 10.348629 5.389699 37.074163 0.000047 0.000000 -0.000682 0.000684 !forc 7 4 10.498327 1.796566 9.133456 -0.000059 0.000000 0.000564 0.000567 !forc 8 14 3.678053 5.389699 37.252714 0.000059 0.000000 -0.000564 0.000567 !forc 9 5 0.076985 1.796566 6.860333 0.000045 0.000000 0.000529 0.000531 !forc 10 15 -0.154037 5.389699 39.548836 -0.000045 0.000000 -0.000529 0.000531 STRESS TENSOR KI 0.0041845024 0.0000000000 0.0000074073 0.0000000000 0.0042056370 -0.0000000000 0.0000074073 -0.0000000000 0.0042529536 STRESS TENSOR G1 -0.0004153725 -0.0000000000 -0.0000044392 -0.0000000000 -0.0004137183 -0.0000000000 -0.0000044392 -0.0000000000 -0.0004250729 STRESS TENSOR G2 0.0002943761 0.0000000000 0.0000029483 0.0000000000 0.0002942884 0.0000000000 0.0000029483 0.0000000000 0.0003002069 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014162626 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014162626 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014162626 STRESS TENSOR XC -0.0015372590 -0.0000000000 -0.0000014908 -0.0000000000 -0.0015356924 -0.0000000000 -0.0000014908 -0.0000000000 -0.0015411286 STRESS TENSOR LO -0.1260182549 -0.0000000000 0.0011005722 -0.0000000000 -0.1279495291 -0.0000000000 0.0011005722 -0.0000000000 0.1216711925 STRESS TENSOR HA 0.0608904792 0.0000000000 -0.0003688449 0.0000000000 0.0616952327 0.0000000000 -0.0003688449 0.0000000000 -0.0601950326 STRESS TENSOR NL 0.0051245884 0.0000000000 -0.0000525133 0.0000000000 0.0051300226 -0.0000000000 -0.0000525133 -0.0000000000 0.0050966867 STRESS TENSOR EW 0.0573546312 0.0000000000 -0.0006871165 0.0000000000 0.0584604566 0.0000000000 -0.0006871165 0.0000000000 -0.0692875371 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000013127 0.0000000000 -0.0000019860 0.0000000000 0.0000061273 0.0000000000 -0.0000019860 0.0000000000 -0.0000028655 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000013127 0.0000000000 -0.0000019860 0.0000000000 0.0000061273 0.0000000000 -0.0000019860 0.0000000000 -0.0000028655 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.31926683 5.38969933 12.05357255 0.3044383 0.7500000 0.2598748 !ion 2 8.43686322 5.38969933 10.63736883 0.5931587 0.7500000 0.2295023 !ion 3 3.82775138 1.79656644 9.31200639 0.2696349 0.2500000 0.2007838 !ion 4 10.49832673 1.79656644 9.13345571 0.7376132 0.2500000 0.1971684 !ion 5 0.07698547 1.79656644 6.86033281 0.0062003 0.2500000 0.1478259 !ion 6 7.00582193 1.79656644 6.18828330 0.4922404 0.2500000 0.1335858 !ion 7 0.00718860 5.38969933 4.20600237 0.0009943 0.7500000 0.0906292 !ion 8 7.14461685 5.38969933 3.60715289 0.5016774 0.7500000 0.0779736 !ion 9 3.37894305 5.38969933 1.29474462 0.2372132 0.7500000 0.0280160 !ion 10 10.89265744 5.38969933 1.28314258 0.7643645 0.7500000 0.0280273 !ion 11 9.85711317 1.79656644 34.33259692 0.6955617 0.2500000 0.7401252 !ion 12 5.73951678 1.79656644 35.74880064 0.4068413 0.2500000 0.7704977 !ion 13 10.34862862 5.38969933 37.07416308 0.7303651 0.7500000 0.7992162 !ion 14 3.67805327 5.38969933 37.25271375 0.2623868 0.7500000 0.8028316 !ion 15 -0.15403659 5.38969933 39.54883596 -0.0062003 0.7500000 0.8521741 !ion 16 7.17055807 5.38969933 40.19788617 0.5077596 0.7500000 0.8664142 !ion 17 -0.08423973 1.79656644 42.20316640 -0.0009943 0.2500000 0.9093708 !ion 18 7.03176314 1.79656644 42.77901658 0.4983226 0.2500000 0.9220264 !ion 19 10.79743695 1.79656644 45.09142484 0.7627868 0.2500000 0.9719840 !ion 20 3.28372256 1.79656644 45.10302689 0.2356355 0.2500000 0.9719727 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05182583 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.003542 0.014506 0.021445 0.068612 0.079890 0.096494 ik = 2 0.027378 0.040398 0.047009 0.096634 0.098070 0.128397 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.03300 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 36 3 4 11 betar_dot_Psi 0.02500 10 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01400 2 6 7 10 modified_gram_schmidt 0.01200 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00500 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 23 m_CD_hardpart 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.304438 0.750000 0.259875 4.3193 5.3897 12.0536 1 1 1 !** 2 0.593159 0.750000 0.229502 8.4369 5.3897 10.6374 1 1 1 !** 3 0.269635 0.250000 0.200784 3.8278 1.7966 9.3120 1 1 1 !** 4 0.737613 0.250000 0.197168 10.4983 1.7966 9.1335 1 1 1 !** 5 0.006200 0.250000 0.147826 0.0770 1.7966 6.8603 1 1 1 !** 6 0.492240 0.250000 0.133586 7.0058 1.7966 6.1883 1 1 1 !** 7 0.000994 0.750000 0.090629 0.0072 5.3897 4.2060 1 1 1 !** 8 0.501677 0.750000 0.077974 7.1446 5.3897 3.6072 1 1 1 !** 9 0.237213 0.750000 0.028016 3.3789 5.3897 1.2947 1 1 1 !** 10 0.764365 0.750000 0.028027 10.8927 5.3897 1.2831 1 1 1 !** 11 0.695562 0.250000 0.740125 9.8571 1.7966 34.3326 1 1 1 !** 12 0.406841 0.250000 0.770498 5.7395 1.7966 35.7488 1 1 1 !** 13 0.730365 0.750000 0.799216 10.3486 5.3897 37.0742 1 1 1 !** 14 0.262387 0.750000 0.802832 3.6781 5.3897 37.2527 1 1 1 !** 15 -0.006200 0.750000 0.852174 -0.1540 5.3897 39.5488 1 1 1 !** 16 0.507760 0.750000 0.866414 7.1706 5.3897 40.1979 1 1 1 !** 17 -0.000994 0.250000 0.909371 -0.0842 1.7966 42.2032 1 1 1 !** 18 0.498323 0.250000 0.922026 7.0318 1.7966 42.7790 1 1 1 !** 19 0.762787 0.250000 0.971984 10.7974 1.7966 45.0914 1 1 1 !** 20 0.235635 0.250000 0.971973 3.2837 1.7966 45.1030 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2534311228 -0.0000000000 -0.0229993074 b_vector -0.0000000000 7.1862657756 -0.0000000000 c_vector -0.0770511253 0.0000000000 46.4091687731 -- stress tensor obtained from iteration_unit_cell 70 -- -0.0000013127 0.0000000000 -0.0000019860 0.0000000000 0.0000061273 0.0000000000 -0.0000019860 0.0000000000 -0.0000028655 -- current cps and pos -- 4.3192668293 5.3896993317 12.0535725473 0.3044383096 0.7500000000 0.2598748208 8.4368632155 5.3896993317 10.6373688302 0.5931586965 0.7500000000 0.2295023020 3.8277513777 1.7965664439 9.3120063901 0.2696348662 0.2500000000 0.2007837686 10.4983267251 1.7965664439 9.1334557124 0.7376131880 0.2500000000 0.1971683731 0.0769854669 1.7965664439 6.8603328104 0.0062003047 0.2500000000 0.1478258627 7.0058219259 1.7965664439 6.1882832981 0.4922404156 0.2500000000 0.1335857687 0.0071886011 5.3896993317 4.2060023725 0.0009942646 0.7500000000 0.0906291871 7.1446168525 5.3896993317 3.6071528867 0.5016774380 0.7500000000 0.0779736250 3.3789430473 5.3896993317 1.2947446216 0.2372131794 0.7500000000 0.0280160234 10.8926574379 5.3896993317 1.2831425798 0.7643645152 0.7500000000 0.0280272728 9.8571131682 1.7965664439 34.3325969185 0.6955616904 0.2500000000 0.7401251792 5.7395167821 1.7965664439 35.7488006355 0.4068413035 0.2500000000 0.7704976980 10.3486286198 5.3896993317 37.0741630756 0.7303651338 0.7500000000 0.7992162314 3.6780532724 5.3896993317 37.2527137534 0.2623868120 0.7500000000 0.8028316269 -0.1540365922 5.3896993317 39.5488359627 -0.0062003047 0.7500000000 0.8521741373 7.1705580716 5.3896993317 40.1978861677 0.5077595844 0.7500000000 0.8664142313 -0.0842397263 1.7965664439 42.2031664006 -0.0009942646 0.2500000000 0.9093708129 7.0317631450 1.7965664439 42.7790165791 0.4983225620 0.2500000000 0.9220263750 10.7974369502 1.7965664439 45.0914248442 0.7627868206 0.2500000000 0.9719839766 3.2837225596 1.7965664439 45.1030268860 0.2356354848 0.2500000000 0.9719727272 -- max. stress : 0.0000061273 -- -- force acting on the unit cell -- a_vector -0.0000186644 -0.0000000000 -0.0000282420 b_vector 0.0000000000 0.0000440325 0.0000000000 c_vector -0.0000920695 0.0000000000 -0.0001328329 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0006193959 -0.0000000000 0.0006766201 b_vector -0.0000000000 -0.0008264411 -0.0000000000 c_vector 0.0021959286 0.0000000000 -0.0038703865 max: 0.0038703865 -- new lattice -- a_vector 14.2540505187 -0.0000000000 -0.0223226872 b_vector -0.0000000000 7.1854393345 -0.0000000000 c_vector -0.0748551967 0.0000000000 46.4052983867 -- new cps and pos -- 4.3200260637 5.3890795009 12.0527727204 0.3044383096 0.7500000000 0.2598748208 8.4377345862 5.3890795009 10.6368819108 0.5931586965 0.7500000000 0.2295023020 3.8283592953 1.7963598336 9.3114117197 0.2696348662 0.2500000000 0.2007837686 10.4992165674 1.7963598336 9.1331916785 0.7376131880 0.2500000000 0.1971683731 0.0773139223 1.7963598336 6.8597648624 0.0062003047 0.2500000000 0.1478258627 7.0064201624 1.7963598336 6.1880993293 0.4922404156 0.2500000000 0.1335857687 0.0073882321 5.3890795009 4.2056522753 0.0009942646 0.7500000000 0.0906291871 7.1450988140 5.3890795009 3.6071905437 0.5016774380 0.7500000000 0.0779736250 3.3791514973 5.3890795009 1.2947966919 0.2372131794 0.7500000000 0.0280160234 10.8931924281 5.3890795009 1.2835512878 0.7643645152 0.7500000000 0.0280272728 9.8591692583 1.7963598336 34.3302029791 0.6955616904 0.2500000000 0.7401251792 5.7414607358 1.7963598336 35.7460937887 0.4068413035 0.2500000000 0.7704976980 10.3508360267 5.3890795009 37.0715639797 0.7303651338 0.7500000000 0.7992162314 3.6799787546 5.3890795009 37.2497840210 0.2623868120 0.7500000000 0.8028316269 -0.1521691191 5.3890795009 39.5455335242 -0.0062003047 0.7500000000 0.8521741373 7.1727751596 5.3890795009 40.1948763702 0.5077595844 0.7500000000 0.8664142313 -0.0822434289 1.7963598336 42.1996461114 -0.0009942646 0.2500000000 0.9093708129 7.0340965080 1.7963598336 42.7757851558 0.4983225620 0.2500000000 0.9220263750 10.8000438246 1.7963598336 45.0881790075 0.7627868206 0.2500000000 0.9719839766 3.2860028939 1.7963598336 45.0994244117 0.2356354848 0.2500000000 0.9719727272 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4408 0.0000 0.0002 14.2541 -0.0000 -0.0749 0.0000 0.8744 0.0000 -0.0000 7.1854 0.0000 0.0007 -0.0000 0.1354 -0.0223 -0.0000 46.4053 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.25407 a2= 7.18544 a3= 46.40536 a.u. a = 90.00000 b = 90.18215 g = 90.00000 deg. axis angle 18.91711 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4408 0.0000 0.0002 14.2541 -0.0000 -0.0749 0.0000 0.8744 0.0000 -0.0000 7.1854 0.0000 0.0007 -0.0000 0.1354 -0.0223 -0.0000 46.4053 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.320026064 5.389079501 12.052772720 0.000000000 2 8.437734586 5.389079501 10.636881911 0.000000000 3 3.828359295 1.796359834 9.311411720 0.000000000 4 10.499216567 1.796359834 9.133191679 0.000000000 5 0.077313922 1.796359834 6.859764862 0.000000000 6 7.006420162 1.796359834 6.188099329 0.000000000 7 0.007388232 5.389079501 4.205652275 0.000000000 8 7.145098814 5.389079501 3.607190544 0.000000000 9 3.379151497 5.389079501 1.294796692 0.000000000 10 10.893192428 5.389079501 1.283551288 0.000000000 11 9.859169258 1.796359834 34.330202979 0.000000000 12 5.741460736 1.796359834 35.746093789 0.000000000 13 10.350836027 5.389079501 37.071563980 0.000000000 14 3.679978755 5.389079501 37.249784021 0.000000000 15 -0.152169119 5.389079501 39.545533524 0.000000000 16 7.172775160 5.389079501 40.194876370 0.000000000 17 -0.082243429 1.796359834 42.199646111 0.000000000 18 7.034096508 1.796359834 42.775785156 0.000000000 19 10.800043825 1.796359834 45.088179008 0.000000000 20 3.286002894 1.796359834 45.099424412 0.000000000 === Symmetrized internal coordinates === 1 0.304438310 0.750000000 0.259874821 2 0.593158697 0.750000000 0.229502302 3 0.269634866 0.250000000 0.200783769 4 0.737613188 0.250000000 0.197168373 5 0.006200305 0.250000000 0.147825863 6 0.492240416 0.250000000 0.133585769 7 0.000994265 0.750000000 0.090629187 8 0.501677438 0.750000000 0.077973625 9 0.237213179 0.750000000 0.028016023 10 0.764364515 0.750000000 0.028027273 11 0.695561690 0.250000000 0.740125179 12 0.406841303 0.250000000 0.770497698 13 0.730365134 0.750000000 0.799216231 14 0.262386812 0.750000000 0.802831627 15 -0.006200305 0.750000000 0.852174137 16 0.507759584 0.750000000 0.866414231 17 -0.000994265 0.250000000 0.909370813 18 0.498322562 0.250000000 0.922026375 19 0.762786821 0.250000000 0.971983977 20 0.235635485 0.250000000 0.971972727 === Lattice parameters === a ,b ,c = 14.25406800 7.18543933 46.40535876 Bohr alpha,beta,gamma = 90.00000000 90.18215078 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 3.5927 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 3.5927 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 -0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 60 KNXP,KNYP,KNZP = 19 10 60 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 60 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5163 41089 41089 !pwBS kgp_reduced = 41089 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 41089 !kgp = 41089 !kgp_reduced = 41089 !|| ista_kngp, iend_kngp = 1, 2055, mp_kngp = 2055, kngp = 41089 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 631 n_rGpv = 19 10 60 mmdim = 38 20 120 !pwBS: g_list size = 38 20 120 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 59084736 86597696 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 105408576 105408768 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1101 -0.3279 0.0675 -0.2500 -0.3750 0.5000 0.5000 2 -0.1101 -0.1093 0.0675 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5169 5169 6417 !# JJT(=sum(iba)) = 10293 MEAN GRV = 3.99991498 !# pwbs kg_gamma = 0 ! iba( 1) = 5124, nbase( 5124, 1) = 6417 ! iba( 2) = 5169, nbase( 5169, 2) = 5811 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2055, mp_kgpm = 2055, kgpm = 41089 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5124 <> !|| ik = 2 iba( 2) = 5169 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002008869314 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2008869314D-02 alf = 2.166667 aamin = 13.000000 ! kg = 41089 newldg = 13655 Ewald sum = 0.221167691580D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.87000 1 1 2 8 m_XC_cal_potential 0.08700 4 2 3 15 m_ES_Vnonlocal_W 0.03300 8 3 4 13 m_ES_WF_in_Rspace(1) 0.03200 42 4 5 11 betar_dot_Psi 0.03000 12 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 10 modified_gram_schmidt 0.01500 4 8 9 16 evolve_WFs_in_subspace 0.01400 2 9 10 12 energy_eigen_values 0.01100 4 10 11 4 m_PP_local_part 0.01000 1 11 12 22 m_CD_softpart 0.00700 1 12 13 25 m_CD_mix_pulay 0.00100 1 13 14 23 m_CD_hardpart 0.00100 1 14 15 30 m_CD_wd_chgq 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 2969 71 1 1 ---- TOTAL ENERGY FOR 2969 -TH ITER= -47.701712258205 edel = 0.309035D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.420022330784 HA= 223.558699555839 XC= -21.843917718497 LO= -539.242383187498 NL= 17.238175181351 EW= 221.167691579816 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1235, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 2969) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06100 23.46 6 1 2 17 decide_correction_vector 0.05600 21.54 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.15 54 3 4 20 prepare_Hloc_phi 0.04000 15.38 6 4 5 15 m_ES_Vnonlocal_W 0.03500 13.46 8 5 6 11 betar_dot_Psi 0.02700 10.38 10 6 7 8 m_XC_cal_potential 0.02300 8.85 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.77 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.62 6 9 10 22 m_CD_softpart 0.00800 3.08 1 10 Total cputime of ( 2969 )-th iteration 0.26000 / 643.519 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2970 71 1 2 ---- TOTAL ENERGY FOR 2970 -TH ITER= -75.995890881970 edel = -0.282942D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.746796106941 HA= 316.813414291569 XC= -24.277169959474 LO= -643.191257194148 NL= 20.744705518782 EW= 221.167691579816 PC= 0.000000000000 EN= -0.000071225457 PHYSICALLY CORRECT ENERGY = -75.995855269242 ### Warning(4202): Number of <> = 199, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2971 71 1 3 ---- TOTAL ENERGY FOR 2971 -TH ITER= -77.675103488194 edel = -0.167921D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.635035841915 HA= 316.265477271849 XC= -24.373161105040 LO= -642.006184043070 NL= 19.636036966336 EW= 221.167691579816 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 2971) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.07000 25.93 6 1 2 17 decide_correction_vector 0.05900 21.85 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 15.56 54 3 4 20 prepare_Hloc_phi 0.03900 14.44 6 4 5 15 m_ES_Vnonlocal_W 0.03700 13.70 8 5 6 8 m_XC_cal_potential 0.02400 8.89 2 6 7 11 betar_dot_Psi 0.02300 8.52 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.56 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01500 5.56 6 9 10 22 m_CD_softpart 0.00800 2.96 1 10 Total cputime of ( 2971 )-th iteration 0.27000 / 644.049 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2972 71 1 4 ---- TOTAL ENERGY FOR 2972 -TH ITER= -78.212602259440 edel = -0.537499D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.231211285142 HA= 310.035817904238 XC= -24.280688153727 LO= -635.297228273794 NL= 18.930593398885 EW= 221.167691579816 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 2972) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06400 24.52 6 1 2 17 decide_correction_vector 0.05700 21.84 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04000 15.33 54 3 4 20 prepare_Hloc_phi 0.03800 14.56 6 4 5 15 m_ES_Vnonlocal_W 0.03600 13.79 8 5 6 8 m_XC_cal_potential 0.02300 8.81 2 6 7 11 betar_dot_Psi 0.02200 8.43 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.75 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.21 6 9 10 22 m_CD_softpart 0.00800 3.07 1 10 Total cputime of ( 2972 )-th iteration 0.26100 / 644.310 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2973 71 1 5 ---- TOTAL ENERGY FOR 2973 -TH ITER= -78.414202224910 edel = -0.201600D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.380934616332 HA= 307.609982144299 XC= -23.976711720474 LO= -631.279173160042 NL= 17.683074315159 EW= 221.167691579816 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2974 71 1 6 ---- TOTAL ENERGY FOR 2974 -TH ITER= -78.447045558435 edel = -0.328433D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.323338104883 HA= 306.839754125203 XC= -23.955345383477 LO= -630.402751565307 NL= 17.580267580445 EW= 221.167691579816 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2975 71 1 7 ---- TOTAL ENERGY FOR 2975 -TH ITER= -78.528168572541 edel = -0.811230D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.319869557869 HA= 303.743240333585 XC= -23.957328682863 LO= -627.311209304954 NL= 17.509567944005 EW= 221.167691579816 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2976 71 1 8 ---- TOTAL ENERGY FOR 2976 -TH ITER= -78.540919713597 edel = -0.127511D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.266448541959 HA= 303.218057380423 XC= -23.936943643340 LO= -626.711419289458 NL= 17.455245717004 EW= 221.167691579816 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2977 71 1 9 ---- TOTAL ENERGY FOR 2977 -TH ITER= -78.571879558416 edel = -0.309598D-01 : SOLVER = SUBMAT + RMM3 KI= 30.186659499050 HA= 301.281930786610 XC= -23.904319507030 LO= -624.717532064247 NL= 17.413690147385 EW= 221.167691579816 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 378, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 2977) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 20.62 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02800 17.50 36 2 3 11 betar_dot_Psi 0.02500 15.62 10 3 4 8 m_XC_cal_potential 0.02400 15.00 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.38 2 5 6 10 modified_gram_schmidt 0.01200 7.50 2 6 7 22 m_CD_softpart 0.00700 4.38 1 7 8 12 energy_eigen_values 0.00400 2.50 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 2977 )-th iteration 0.16000 / 645.511 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 2978 71 1 10 ---- TOTAL ENERGY FOR 2978 -TH ITER= -78.582890355164 edel = -0.110108D-01 : SOLVER = SUBMAT + RMM3 KI= 30.147536730582 HA= 300.236252247246 XC= -23.890209816054 LO= -623.641507047499 NL= 17.397345950744 EW= 221.167691579816 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 340, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2979 71 1 11 ---- TOTAL ENERGY FOR 2979 -TH ITER= -78.592190504830 edel = -0.930015D-02 : SOLVER = SUBMAT + RMM3 KI= 30.148839556004 HA= 299.543764338641 XC= -23.891954119563 LO= -622.971701169197 NL= 17.411169309469 EW= 221.167691579816 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3034, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2980 71 1 12 ---- TOTAL ENERGY FOR 2980 -TH ITER= -78.600031023258 edel = -0.784052D-02 : SOLVER = SUBMAT + RMM3 KI= 30.124550098921 HA= 298.151074283389 XC= -23.882744461506 LO= -621.568048291589 NL= 17.407445767710 EW= 221.167691579816 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4281, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2981 71 1 13 ---- TOTAL ENERGY FOR 2981 -TH ITER= -78.603888264009 edel = -0.385724D-02 : SOLVER = SUBMAT + RMM3 KI= 30.092182295737 HA= 297.081376936407 XC= -23.868049690293 LO= -620.467426004366 NL= 17.390336618690 EW= 221.167691579816 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4404, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2982 71 1 14 ---- TOTAL ENERGY FOR 2982 -TH ITER= -78.604558864396 edel = -0.670600D-03 : SOLVER = SUBMAT + RMM3 KI= 30.071243112315 HA= 296.473519696127 XC= -23.858787837174 LO= -619.835961059854 NL= 17.377735644374 EW= 221.167691579816 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2627, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2983 71 1 15 ---- TOTAL ENERGY FOR 2983 -TH ITER= -78.604938256992 edel = -0.379393D-03 : SOLVER = SUBMAT + RMM3 KI= 30.065978468786 HA= 296.909287647160 XC= -23.858041843259 LO= -620.267279969419 NL= 17.377425859924 EW= 221.167691579816 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2190, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 2984 71 1 16 ---- TOTAL ENERGY FOR 2984 -TH ITER= -78.604993272056 edel = -0.550151D-04 : SOLVER = SUBMAT + RMM3 KI= 30.058731146365 HA= 296.880748107519 XC= -23.855626284113 LO= -620.230597097046 NL= 17.374059275402 EW= 221.167691579816 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2985 71 1 17 ---- TOTAL ENERGY FOR 2985 -TH ITER= -78.605111378419 edel = -0.118106D-03 : SOLVER = SUBMAT + RMM3 KI= 30.059600880764 HA= 296.795447037135 XC= -23.856046137182 LO= -620.147676309081 NL= 17.375871570128 EW= 221.167691579816 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2986 71 1 18 ---- TOTAL ENERGY FOR 2986 -TH ITER= -78.605167727856 edel = -0.563494D-04 : SOLVER = SUBMAT + RMM3 KI= 30.054507549689 HA= 296.671327818383 XC= -23.854111723169 LO= -620.017108716414 NL= 17.372525763839 EW= 221.167691579816 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2987 71 1 19 ---- TOTAL ENERGY FOR 2987 -TH ITER= -78.605191409093 edel = -0.236812D-04 : SOLVER = SUBMAT + RMM3 KI= 30.053177792455 HA= 296.650338972474 XC= -23.853512209825 LO= -619.995306298578 NL= 17.372418754565 EW= 221.167691579816 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2988 71 1 20 ---- TOTAL ENERGY FOR 2988 -TH ITER= -78.605201733073 edel = -0.103240D-04 : SOLVER = SUBMAT + RMM3 KI= 30.051079878915 HA= 296.567051545387 XC= -23.852559957464 LO= -619.909865529197 NL= 17.371400749469 EW= 221.167691579816 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2989 71 1 21 ---- TOTAL ENERGY FOR 2989 -TH ITER= -78.605205161543 edel = -0.342847D-05 : SOLVER = SUBMAT + RMM3 KI= 30.052025951407 HA= 296.566307358648 XC= -23.852961373581 LO= -619.910368408139 NL= 17.372099730306 EW= 221.167691579816 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2990 71 1 22 ---- TOTAL ENERGY FOR 2990 -TH ITER= -78.605205916352 edel = -0.754809D-06 : SOLVER = SUBMAT + RMM3 KI= 30.052326729784 HA= 296.567537133812 XC= -23.853062044301 LO= -619.912054990791 NL= 17.372355675327 EW= 221.167691579816 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2991 71 1 23 ---- TOTAL ENERGY FOR 2991 -TH ITER= -78.605206255616 edel = -0.339263D-06 : SOLVER = SUBMAT + RMM3 KI= 30.052326428915 HA= 296.567367197289 XC= -23.853060591414 LO= -619.911925268265 NL= 17.372394398043 EW= 221.167691579816 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2992 71 1 24 ---- TOTAL ENERGY FOR 2992 -TH ITER= -78.605206692572 edel = -0.436956D-06 : SOLVER = SUBMAT + RMM3 KI= 30.052275896962 HA= 296.577543429716 XC= -23.853041019305 LO= -619.921994059028 NL= 17.372317479266 EW= 221.167691579816 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2993 71 1 25 ---- TOTAL ENERGY FOR 2993 -TH ITER= -78.605206786285 edel = -0.937127D-07 : SOLVER = SUBMAT + RMM3 KI= 30.052269899291 HA= 296.577084301765 XC= -23.853037089535 LO= -619.921520000377 NL= 17.372304522755 EW= 221.167691579816 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2994 71 1 26 ---- TOTAL ENERGY FOR 2994 -TH ITER= -78.605206845196 edel = -0.589114D-07 : SOLVER = SUBMAT + RMM3 KI= 30.052206483786 HA= 296.576958922289 XC= -23.853013377881 LO= -619.921323837245 NL= 17.372273384039 EW= 221.167691579816 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2995 71 1 27 ---- TOTAL ENERGY FOR 2995 -TH ITER= -78.605206875977 edel = -0.307808D-07 : SOLVER = SUBMAT + RMM3 KI= 30.052208712782 HA= 296.578571565417 XC= -23.853013713231 LO= -619.922951778765 NL= 17.372286758004 EW= 221.167691579816 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2996 71 1 28 ---- TOTAL ENERGY FOR 2996 -TH ITER= -78.605206906345 edel = -0.303684D-07 : SOLVER = SUBMAT + RMM3 KI= 30.052208249847 HA= 296.577563742508 XC= -23.853013170313 LO= -619.921951802854 NL= 17.372294494651 EW= 221.167691579816 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2997 71 1 29 ---- TOTAL ENERGY FOR 2997 -TH ITER= -78.605206917559 edel = -0.112142D-07 : SOLVER = SUBMAT + RMM3 KI= 30.052202589872 HA= 296.576577372000 XC= -23.853010872633 LO= -619.920964004165 NL= 17.372296417551 EW= 221.167691579816 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2998 71 1 30 ---- TOTAL ENERGY FOR 2998 -TH ITER= -78.605206927235 edel = -0.967542D-08 : SOLVER = SUBMAT + RMM3 KI= 30.052197455905 HA= 296.576808299999 XC= -23.853008746355 LO= -619.921185661463 NL= 17.372290144863 EW= 221.167691579816 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 2999 71 1 31 ---- TOTAL ENERGY FOR 2999 -TH ITER= -78.605206929964 edel = -0.272880D-08 : SOLVER = SUBMAT + RMM3 KI= 30.052196721447 HA= 296.576582110319 XC= -23.853008456743 LO= -619.920960340285 NL= 17.372291455482 EW= 221.167691579816 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 2999) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03400 20.00 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02700 15.88 36 2 3 8 m_XC_cal_potential 0.02400 14.12 2 3 4 11 betar_dot_Psi 0.02400 14.12 10 4 5 10 modified_gram_schmidt 0.02200 12.94 2 5 6 16 evolve_WFs_in_subspace 0.01500 8.82 2 6 7 22 m_CD_softpart 0.00700 4.12 1 7 8 12 energy_eigen_values 0.00600 3.53 2 8 9 23 m_CD_hardpart 0.00100 0.59 1 9 10 25 m_CD_mix_pulay 0.00100 0.59 1 10 Total cputime of ( 2999 )-th iteration 0.17000 / 649.060 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3000 71 1 32 ---- TOTAL ENERGY FOR 3000 -TH ITER= -78.605206931615 edel = -0.165090D-08 : SOLVER = SUBMAT + RMM3 KI= 30.052197182245 HA= 296.576413686887 XC= -23.853008530058 LO= -619.920793528447 NL= 17.372292677942 EW= 221.167691579816 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1651D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 3000 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.320026 5.389080 12.052773 -0.000184 0.000000 0.001011 0.001027 !forc 2 11 9.859169 1.796360 34.330203 0.000184 0.000000 -0.001011 0.001027 !forc 3 2 8.437735 5.389080 10.636882 -0.000248 0.000000 0.000743 0.000783 !forc 4 12 5.741461 1.796360 35.746094 0.000248 0.000000 -0.000743 0.000783 !forc 5 3 3.828359 1.796360 9.311412 -0.000074 0.000000 0.000670 0.000674 !forc 6 13 10.350836 5.389080 37.071564 0.000074 0.000000 -0.000670 0.000674 !forc 7 5 0.077314 1.796360 6.859765 0.000063 0.000000 0.000571 0.000575 !forc 8 15 -0.152169 5.389080 39.545534 -0.000063 0.000000 -0.000571 0.000575 !forc 9 14 3.679979 5.389080 37.249784 0.000046 0.000000 -0.000560 0.000562 !forc 10 4 10.499217 1.796360 9.133192 -0.000046 0.000000 0.000560 0.000562 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 41089 newldg = 13655 Ewald sum = 0.220979391203D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 3000) >> no id subroutine name time(sec) r(%) count no(2) 1 8 m_XC_cal_potential 0.03600 17.31 3 1 2 13 m_ES_WF_in_Rspace(1) 0.03400 16.35 42 2 3 15 m_ES_Vnonlocal_W 0.03400 16.35 8 3 4 11 betar_dot_Psi 0.02700 12.98 12 4 5 10 modified_gram_schmidt 0.01600 7.69 4 5 6 26 m_Force_term_drv_of_flmt 0.01600 7.69 1 6 7 16 evolve_WFs_in_subspace 0.01400 6.73 2 7 8 12 energy_eigen_values 0.01200 5.77 4 8 9 22 m_CD_softpart 0.00700 3.37 1 9 10 25 m_CD_mix_pulay 0.00100 0.48 1 10 Total cputime of ( 3000 )-th iteration 0.20800 / 649.268 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3001 71 2 1 ---- TOTAL ENERGY FOR 3001 -TH ITER= -78.605228707793 edel = -0.217762D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.048950075482 HA= 296.392432775270 XC= -23.851682950053 LO= -619.545513697133 NL= 17.371193885395 EW= 220.979391203246 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 3001) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06100 23.46 6 1 2 17 decide_correction_vector 0.05800 22.31 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04000 15.38 54 3 4 20 prepare_Hloc_phi 0.03900 15.00 6 4 5 15 m_ES_Vnonlocal_W 0.03500 13.46 8 5 6 11 betar_dot_Psi 0.02600 10.00 10 6 7 8 m_XC_cal_potential 0.02400 9.23 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.77 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.62 6 9 10 22 m_CD_softpart 0.00700 2.69 1 10 Total cputime of ( 3001 )-th iteration 0.26000 / 649.528 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3002 71 2 2 ---- TOTAL ENERGY FOR 3002 -TH ITER= -78.605228805531 edel = -0.977380D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.048848788579 HA= 296.382958543519 XC= -23.851649384516 LO= -619.536104042836 NL= 17.371326086477 EW= 220.979391203246 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3003 71 2 3 ---- TOTAL ENERGY FOR 3003 -TH ITER= -78.605228867472 edel = -0.619415D-07 : SOLVER = SUBMAT + RMM3 KI= 30.048900930785 HA= 296.384469950242 XC= -23.851670658510 LO= -619.537692901045 NL= 17.371372607809 EW= 220.979391203246 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 3003) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 20.50 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02600 16.15 36 2 3 11 betar_dot_Psi 0.02600 16.15 10 3 4 8 m_XC_cal_potential 0.02400 14.91 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.32 2 5 6 10 modified_gram_schmidt 0.01300 8.07 2 6 7 22 m_CD_softpart 0.00700 4.35 1 7 8 12 energy_eigen_values 0.00600 3.73 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 3003 )-th iteration 0.16100 / 649.951 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3004 71 2 4 ---- TOTAL ENERGY FOR 3004 -TH ITER= -78.605228916321 edel = -0.488488D-07 : SOLVER = SUBMAT + RMM3 KI= 30.048950562677 HA= 296.386708143796 XC= -23.851687749362 LO= -619.539987646141 NL= 17.371396569464 EW= 220.979391203246 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3005 71 2 5 ---- TOTAL ENERGY FOR 3005 -TH ITER= -78.605228949414 edel = -0.330930D-07 : SOLVER = SUBMAT + RMM3 KI= 30.049027261687 HA= 296.390998197307 XC= -23.851715536394 LO= -619.544384814154 NL= 17.371454738894 EW= 220.979391203246 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3006 71 2 6 ---- TOTAL ENERGY FOR 3006 -TH ITER= -78.605228958220 edel = -0.880635D-08 : SOLVER = SUBMAT + RMM3 KI= 30.049025490580 HA= 296.390903190514 XC= -23.851714070713 LO= -619.544288970762 NL= 17.371454198915 EW= 220.979391203246 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3007 71 2 7 ---- TOTAL ENERGY FOR 3007 -TH ITER= -78.605228958451 edel = -0.230216D-09 : SOLVER = SUBMAT + RMM3 KI= 30.049028345596 HA= 296.390935937074 XC= -23.851714745472 LO= -619.544329545968 NL= 17.371459847073 EW= 220.979391203246 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.2302D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.963962733956D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 3007 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.319383 5.389080 12.056310 -0.000195 0.000000 0.000944 0.000964 !forc 2 11 9.859812 1.796360 34.326665 0.000195 0.000000 -0.000944 0.000964 !forc 3 2 8.436867 5.389080 10.639482 -0.000192 0.000000 0.000693 0.000719 !forc 4 12 5.742328 1.796360 35.743494 0.000192 0.000000 -0.000693 0.000719 !forc 5 3 3.828100 1.796360 9.313757 -0.000023 0.000000 0.000696 0.000696 !forc 6 13 10.351096 5.389080 37.069219 0.000023 0.000000 -0.000696 0.000696 !forc 7 4 10.499057 1.796360 9.135153 -0.000082 0.000000 0.000575 0.000580 !forc 8 14 3.680139 5.389080 37.247822 0.000082 0.000000 -0.000575 0.000580 !forc 9 6 7.006424 1.796360 6.190021 -0.000015 0.000000 0.000489 0.000489 !forc 10 16 7.172772 5.389080 40.192955 0.000015 0.000000 -0.000489 0.000489 STRESS TENSOR KI 0.0041848273 -0.0000000000 0.0000073183 -0.0000000000 0.0042065445 -0.0000000000 0.0000073183 -0.0000000000 0.0042531478 STRESS TENSOR G1 -0.0004154318 0.0000000000 -0.0000044387 0.0000000000 -0.0004137897 -0.0000000000 -0.0000044387 -0.0000000000 -0.0004251148 STRESS TENSOR G2 0.0002944179 -0.0000000000 0.0000029478 -0.0000000000 0.0002943395 0.0000000000 0.0000029478 0.0000000000 0.0003002368 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014164518 0.0000000000 0.0000000000 0.0000000000 -0.0014164518 -0.0000000000 0.0000000000 -0.0000000000 -0.0014164518 STRESS TENSOR XC -0.0015374657 0.0000000000 -0.0000014909 0.0000000000 -0.0015359020 -0.0000000000 -0.0000014909 -0.0000000000 -0.0015413298 STRESS TENSOR LO -0.1259554157 0.0000000000 0.0010888622 0.0000000000 -0.1278865399 -0.0000000000 0.0010888622 -0.0000000000 0.1216063810 STRESS TENSOR HA 0.0608592815 -0.0000000000 -0.0003631381 -0.0000000000 0.0616645323 0.0000000000 -0.0003631381 0.0000000000 -0.0601635661 STRESS TENSOR NL 0.0051253323 -0.0000000000 -0.0000525176 -0.0000000000 0.0051305270 -0.0000000000 -0.0000525176 -0.0000000000 0.0050974433 STRESS TENSOR EW 0.0573219860 -0.0000000000 -0.0006810312 -0.0000000000 0.0584269969 0.0000000000 -0.0006810312 0.0000000000 -0.0692553289 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000014543 -0.0000000000 -0.0000019973 -0.0000000000 0.0000061588 0.0000000000 -0.0000019973 0.0000000000 -0.0000032526 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000014543 -0.0000000000 -0.0000019973 -0.0000000000 0.0000061588 0.0000000000 -0.0000019973 0.0000000000 -0.0000032526 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.31938341 5.38907950 12.05631031 0.3043936 0.7500000 0.2599510 !ion 2 8.43686719 5.38907950 10.63948203 0.5930981 0.7500000 0.2295583 !ion 3 3.82809978 1.79635983 9.31375709 0.2696169 0.2500000 0.2008343 !ion 4 10.49905653 1.79635983 9.13515334 0.7376022 0.2500000 0.1972106 !ion 5 0.07753380 1.79635983 6.86176376 0.0062160 0.2500000 0.1478689 !ion 6 7.00642351 1.79635983 6.19002104 0.4922409 0.2500000 0.1336272 !ion 7 0.00713583 5.38907950 4.20643760 0.0009766 0.7500000 0.0906461 !ion 8 7.14493032 5.38907950 3.60787962 0.5016657 0.7500000 0.0779885 !ion 9 3.37938133 5.38907950 1.29547310 0.2372294 0.7500000 0.0280306 !ion 10 10.89328494 5.38907950 1.28414201 0.7643711 0.7500000 0.0280400 !ion 11 9.85981191 1.79635983 34.32666539 0.6956064 0.2500000 0.7400490 !ion 12 5.74232814 1.79635983 35.74349367 0.4069019 0.2500000 0.7704417 !ion 13 10.35109555 5.38907950 37.06921861 0.7303831 0.7500000 0.7991657 !ion 14 3.68013880 5.38907950 37.24782236 0.2623978 0.7500000 0.8027894 !ion 15 -0.15238900 5.38907950 39.54353463 -0.0062160 0.7500000 0.8521311 !ion 16 7.17277181 5.38907950 40.19295466 0.5077591 0.7500000 0.8663728 !ion 17 -0.08199103 1.79635983 42.19886078 -0.0009766 0.2500000 0.9093539 !ion 18 7.03426500 1.79635983 42.77509608 0.4983343 0.2500000 0.9220115 !ion 19 10.79981400 1.79635983 45.08750260 0.7627706 0.2500000 0.9719694 !ion 20 3.28591038 1.79635983 45.09883369 0.2356289 0.2500000 0.9719600 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05148638 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.003578 0.014523 0.021459 0.068647 0.079924 0.096523 ik = 2 0.027399 0.040412 0.047026 0.096685 0.098130 0.128017 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.03300 8 2 3 13 m_ES_WF_in_Rspace(1) 0.03000 36 3 4 11 betar_dot_Psi 0.02500 10 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01500 2 6 7 10 modified_gram_schmidt 0.01300 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00600 2 9 10 23 m_CD_hardpart 0.00100 1 10 11 28 m_Force_term_Elocal_and_Epc 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.304394 0.750000 0.259951 4.3194 5.3891 12.0563 1 1 1 !** 2 0.593098 0.750000 0.229558 8.4369 5.3891 10.6395 1 1 1 !** 3 0.269617 0.250000 0.200834 3.8281 1.7964 9.3138 1 1 1 !** 4 0.737602 0.250000 0.197211 10.4991 1.7964 9.1352 1 1 1 !** 5 0.006216 0.250000 0.147869 0.0775 1.7964 6.8618 1 1 1 !** 6 0.492241 0.250000 0.133627 7.0064 1.7964 6.1900 1 1 1 !** 7 0.000977 0.750000 0.090646 0.0071 5.3891 4.2064 1 1 1 !** 8 0.501666 0.750000 0.077988 7.1449 5.3891 3.6079 1 1 1 !** 9 0.237229 0.750000 0.028031 3.3794 5.3891 1.2955 1 1 1 !** 10 0.764371 0.750000 0.028040 10.8933 5.3891 1.2841 1 1 1 !** 11 0.695606 0.250000 0.740049 9.8598 1.7964 34.3267 1 1 1 !** 12 0.406902 0.250000 0.770442 5.7423 1.7964 35.7435 1 1 1 !** 13 0.730383 0.750000 0.799166 10.3511 5.3891 37.0692 1 1 1 !** 14 0.262398 0.750000 0.802789 3.6801 5.3891 37.2478 1 1 1 !** 15 -0.006216 0.750000 0.852131 -0.1524 5.3891 39.5435 1 1 1 !** 16 0.507759 0.750000 0.866373 7.1728 5.3891 40.1930 1 1 1 !** 17 -0.000977 0.250000 0.909354 -0.0820 1.7964 42.1989 1 1 1 !** 18 0.498334 0.250000 0.922012 7.0343 1.7964 42.7751 1 1 1 !** 19 0.762771 0.250000 0.971969 10.7998 1.7964 45.0875 1 1 1 !** 20 0.235629 0.250000 0.971960 3.2859 1.7964 45.0988 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2540505187 -0.0000000000 -0.0223226872 b_vector -0.0000000000 7.1854393345 -0.0000000000 c_vector -0.0748551967 0.0000000000 46.4052983867 -- stress tensor obtained from iteration_unit_cell 71 -- -0.0000014543 -0.0000000000 -0.0000019973 -0.0000000000 0.0000061588 0.0000000000 -0.0000019973 0.0000000000 -0.0000032526 -- current cps and pos -- 4.3193834129 5.3890795009 12.0563103100 0.3043936243 0.7500000000 0.2599510317 8.4368671865 5.3890795009 10.6394820288 0.5930981378 0.7500000000 0.2295583035 3.8280997766 1.7963598336 9.3137570887 0.2696169249 0.2500000000 0.2008343010 10.4990565251 1.7963598336 9.1351533375 0.7376021821 0.2500000000 0.1972106401 0.0775338020 1.7963598336 6.8617637592 0.0062159567 0.2500000000 0.1478689450 7.0064235147 1.7963598336 6.1900210385 0.4922408683 0.2500000000 0.1336271804 0.0071358337 5.3890795009 4.2064376028 0.0009766463 0.7500000000 0.0906461019 7.1449303225 5.3890795009 3.6078796176 0.5016656953 0.7500000000 0.0779884683 3.3793813259 5.3890795009 1.2954730953 0.2372293797 0.7500000000 0.0280306072 10.8932849398 5.3890795009 1.2841420064 0.7643710723 0.7500000000 0.0280400055 9.8598119090 1.7963598336 34.3266653894 0.6956063757 0.2500000000 0.7400489683 5.7423281354 1.7963598336 35.7434936706 0.4069018622 0.2500000000 0.7704416965 10.3510955454 5.3890795009 37.0692186107 0.7303830751 0.7500000000 0.7991656990 3.6801387968 5.3890795009 37.2478223619 0.2623978179 0.7500000000 0.8027893599 -0.1523889988 5.3890795009 39.5435346274 -0.0062159567 0.7500000000 0.8521310550 7.1727718073 5.3890795009 40.1929546610 0.5077591317 0.7500000000 0.8663728196 -0.0819910304 1.7963598336 42.1988607838 -0.0009766463 0.2500000000 0.9093538981 7.0342649994 1.7963598336 42.7750960819 0.4983343047 0.2500000000 0.9220115317 10.7998139961 1.7963598336 45.0875026042 0.7627706203 0.2500000000 0.9719693928 3.2859103822 1.7963598336 45.0988336931 0.2356289277 0.2500000000 0.9719599945 -- max. stress : 0.0000061588 -- -- force acting on the unit cell -- a_vector -0.0000206847 -0.0000000000 -0.0000283974 b_vector 0.0000000000 0.0000442539 0.0000000000 c_vector -0.0000925778 0.0000000000 -0.0001507883 !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0008123678 -0.0000000000 0.0008920918 b_vector -0.0000000000 -0.0010928372 -0.0000000000 c_vector 0.0028953682 0.0000000000 -0.0050195960 max: 0.0050195960 -- new lattice -- a_vector 14.2548628865 -0.0000000000 -0.0214305954 b_vector -0.0000000000 7.1843464973 -0.0000000000 c_vector -0.0719598286 0.0000000000 46.4002787906 -- new cps and pos -- 4.3203833465 5.3882598730 12.0552770079 0.3043936243 0.7500000000 0.2599510317 8.4380136562 5.3882598730 10.6388588369 0.5930981378 0.7500000000 0.2295583035 3.8289002939 1.7960866243 9.3129895047 0.2696169249 0.2500000000 0.2008343010 10.5002267268 1.7960866243 9.1348214286 0.7376021821 0.2500000000 0.1972106401 0.0779669867 1.7960866243 6.8610270621 0.0062159567 0.2500000000 0.1478689450 7.0072102952 1.7960866243 6.1897894081 0.4922408683 0.2500000000 0.1336271804 0.0073990809 5.3882598730 4.2059834673 0.0009766463 0.7500000000 0.0906461019 7.1455636649 5.3882598730 3.6079356788 0.5016656953 0.7500000000 0.0779884683 3.3796552023 5.3882598730 1.2955440233 0.2372293797 0.7500000000 0.0280306072 10.8939870764 5.3882598730 1.2846831461 0.7643710723 0.7500000000 0.0280400055 9.8625197115 1.7960866243 34.3235711873 0.6956063757 0.2500000000 0.7400489683 5.7448894018 1.7960866243 35.7399893584 0.4069018622 0.2500000000 0.7704416965 10.3540027640 5.3882598730 37.0658586905 0.7303830751 0.7500000000 0.7991656990 3.6826763311 5.3882598730 37.2440267666 0.2623978179 0.7500000000 0.8027893599 -0.1499268153 5.3882598730 39.5392517286 -0.0062159567 0.7500000000 0.8521310550 7.1756927627 5.3882598730 40.1890587872 0.5077591317 0.7500000000 0.8663728196 -0.0793589095 1.7960866243 42.1942953234 -0.0009766463 0.2500000000 0.9093538981 7.0373393930 1.7960866243 42.7709125164 0.4983343047 0.2500000000 0.9220115317 10.8032478556 1.7960866243 45.0833041719 0.7627706203 0.2500000000 0.9719693928 3.2889159816 1.7960866243 45.0941650492 0.2356289277 0.2500000000 0.9719599945 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4408 0.0000 0.0002 14.2549 -0.0000 -0.0720 0.0000 0.8746 0.0000 -0.0000 7.1843 0.0000 0.0007 -0.0000 0.1354 -0.0214 -0.0000 46.4003 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.25488 a2= 7.18435 a3= 46.40033 a.u. a = 90.00000 b = 90.17499 g = 90.00000 deg. axis angle 18.92178 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4408 0.0000 0.0002 14.2549 -0.0000 -0.0720 0.0000 0.8746 0.0000 -0.0000 7.1843 0.0000 0.0007 -0.0000 0.1354 -0.0214 -0.0000 46.4003 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.320383346 5.388259873 12.055277008 0.000000000 2 8.438013656 5.388259873 10.638858837 0.000000000 3 3.828900294 1.796086624 9.312989505 0.000000000 4 10.500226727 1.796086624 9.134821429 0.000000000 5 0.077966987 1.796086624 6.861027062 0.000000000 6 7.007210295 1.796086624 6.189789408 0.000000000 7 0.007399081 5.388259873 4.205983467 0.000000000 8 7.145563665 5.388259873 3.607935679 0.000000000 9 3.379655202 5.388259873 1.295544023 0.000000000 10 10.893987076 5.388259873 1.284683146 0.000000000 11 9.862519711 1.796086624 34.323571187 0.000000000 12 5.744889402 1.796086624 35.739989358 0.000000000 13 10.354002764 5.388259873 37.065858691 0.000000000 14 3.682676331 5.388259873 37.244026767 0.000000000 15 -0.149926815 5.388259873 39.539251729 0.000000000 16 7.175692763 5.388259873 40.189058787 0.000000000 17 -0.079358910 1.796086624 42.194295323 0.000000000 18 7.037339393 1.796086624 42.770912516 0.000000000 19 10.803247856 1.796086624 45.083304172 0.000000000 20 3.288915982 1.796086624 45.094165049 0.000000000 === Symmetrized internal coordinates === 1 0.304393624 0.750000000 0.259951032 2 0.593098138 0.750000000 0.229558304 3 0.269616925 0.250000000 0.200834301 4 0.737602182 0.250000000 0.197210640 5 0.006215957 0.250000000 0.147868945 6 0.492240868 0.250000000 0.133627180 7 0.000976646 0.750000000 0.090646102 8 0.501665695 0.750000000 0.077988468 9 0.237229380 0.750000000 0.028030607 10 0.764371072 0.750000000 0.028040006 11 0.695606376 0.250000000 0.740048968 12 0.406901862 0.250000000 0.770441696 13 0.730383075 0.750000000 0.799165699 14 0.262397818 0.750000000 0.802789360 15 -0.006215957 0.750000000 0.852131055 16 0.507759132 0.750000000 0.866372820 17 -0.000976646 0.250000000 0.909353898 18 0.498334305 0.250000000 0.922011532 19 0.762770620 0.250000000 0.971969393 20 0.235628928 0.250000000 0.971959994 === Lattice parameters === a ,b ,c = 14.25487900 7.18434650 46.40033459 Bohr alpha,beta,gamma = 90.00000000 90.17499478 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 3.5922 0.0000 1.0000 0.0000 0.5000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 3.5922 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 60 KNXP,KNYP,KNZP = 19 10 60 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 60 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5163 41083 41083 !pwBS kgp_reduced = 41083 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 41083 !kgp = 41083 !kgp_reduced = 41083 !|| ista_kngp, iend_kngp = 1, 2055, mp_kngp = 2055, kngp = 41083 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 630 n_rGpv = 19 10 60 mmdim = 38 20 120 !pwBS: g_list size = 38 20 120 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 104827776 102158080 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 62469312 101521664 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1101 -0.3280 0.0675 -0.2500 -0.3750 0.5000 0.5000 2 -0.1101 -0.1093 0.0675 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5167 5167 6417 !# JJT(=sum(iba)) = 10289 MEAN GRV = 3.99984599 !# pwbs kg_gamma = 0 ! iba( 1) = 5122, nbase( 5122, 1) = 6417 ! iba( 2) = 5167, nbase( 5167, 2) = 5811 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2055, mp_kgpm = 2055, kgpm = 41083 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5122 <> !|| ik = 2 iba( 2) = 5167 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002009277340 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2009277340D-02 alf = 2.166667 aamin = 13.000000 ! kg = 41083 newldg = 13655 Ewald sum = 0.220970904674D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 16 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.87700 1 1 2 8 m_XC_cal_potential 0.08900 4 2 3 13 m_ES_WF_in_Rspace(1) 0.03500 42 3 4 15 m_ES_Vnonlocal_W 0.03300 8 4 5 11 betar_dot_Psi 0.03100 12 5 6 2 m_PP_vanderbilt_type 0.01700 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 16 evolve_WFs_in_subspace 0.01500 2 8 9 10 modified_gram_schmidt 0.01500 4 9 10 12 energy_eigen_values 0.01100 4 10 11 4 m_PP_local_part 0.01100 1 11 12 22 m_CD_softpart 0.00700 1 12 13 23 m_CD_hardpart 0.00100 1 13 14 6 m_IS_structure_factor 0.00100 1 14 15 28 m_Force_term_Elocal_and_Epc 0.00100 1 15 16 30 m_CD_wd_chgq 0.00100 1 16 <> ---- iteration(total, unitcell, ionic, elelctronic) = 3008 72 1 1 ---- TOTAL ENERGY FOR 3008 -TH ITER= -49.004070208130 edel = 0.296012D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.491299584826 HA= 230.657412938830 XC= -21.952654054935 LO= -547.754758058075 NL= 17.583724707663 EW= 220.970904673560 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1034, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 3008) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05900 22.52 6 1 2 17 decide_correction_vector 0.05600 21.37 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 16.41 54 3 4 15 m_ES_Vnonlocal_W 0.04100 15.65 8 4 5 20 prepare_Hloc_phi 0.04000 15.27 6 5 6 11 betar_dot_Psi 0.03100 11.83 10 6 7 8 m_XC_cal_potential 0.02400 9.16 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.34 2 8 9 22 m_CD_softpart 0.00700 2.67 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.29 6 10 Total cputime of ( 3008 )-th iteration 0.26200 / 651.940 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3009 72 1 2 ---- TOTAL ENERGY FOR 3009 -TH ITER= -76.177443014487 edel = -0.271734D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.717262740297 HA= 314.005524740164 XC= -24.293319596563 LO= -640.216744034247 NL= 20.638928462302 EW= 220.970904673560 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 22, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3010 72 1 3 ---- TOTAL ENERGY FOR 3010 -TH ITER= -77.813009863766 edel = -0.163557D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.674335500885 HA= 312.717254834056 XC= -24.395301410403 LO= -638.445973914076 NL= 19.665778198445 EW= 220.970904673560 PC= 0.000000000000 EN= -0.000007746232 PHYSICALLY CORRECT ENERGY = -77.813005990650 ---- iteration(total, unitcell, ionic, elelctronic) = 3011 72 1 4 ---- TOTAL ENERGY FOR 3011 -TH ITER= -78.225125980222 edel = -0.412116D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.199076126066 HA= 309.997562929613 XC= -24.273359478643 LO= -635.023990366995 NL= 18.904680136176 EW= 220.970904673560 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3012 72 1 5 ---- TOTAL ENERGY FOR 3012 -TH ITER= -78.425533116628 edel = -0.200407D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.358607975658 HA= 307.144909180561 XC= -23.971125765607 LO= -630.604442702539 NL= 17.675613521739 EW= 220.970904673560 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 3012) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06200 22.88 6 1 2 17 decide_correction_vector 0.05600 20.66 6 2 3 15 m_ES_Vnonlocal_W 0.04200 15.50 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04100 15.13 54 4 5 20 prepare_Hloc_phi 0.04100 15.13 6 5 6 11 betar_dot_Psi 0.03300 12.18 10 6 7 8 m_XC_cal_potential 0.02600 9.59 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.17 2 8 9 22 m_CD_softpart 0.00800 2.95 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.21 6 10 Total cputime of ( 3012 )-th iteration 0.27100 / 652.993 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3013 72 1 6 ---- TOTAL ENERGY FOR 3013 -TH ITER= -78.456247548781 edel = -0.307144D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.338477006316 HA= 306.401193832234 XC= -23.961881265028 LO= -629.812940441349 NL= 17.607998645487 EW= 220.970904673560 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 3013) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05700 21.84 6 1 2 17 decide_correction_vector 0.05500 21.07 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 16.48 54 3 4 15 m_ES_Vnonlocal_W 0.04200 16.09 8 4 5 20 prepare_Hloc_phi 0.04000 15.33 6 5 6 11 betar_dot_Psi 0.03100 11.88 10 6 7 8 m_XC_cal_potential 0.02400 9.20 2 7 8 16 evolve_WFs_in_subspace 0.01300 4.98 2 8 9 22 m_CD_softpart 0.00800 3.07 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.30 6 10 Total cputime of ( 3013 )-th iteration 0.26100 / 653.254 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3014 72 1 7 ---- TOTAL ENERGY FOR 3014 -TH ITER= -78.529209467985 edel = -0.729619D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.317451465355 HA= 303.627461160758 XC= -23.955424759601 LO= -626.984071111813 NL= 17.494469103758 EW= 220.970904673560 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3015 72 1 8 ---- TOTAL ENERGY FOR 3015 -TH ITER= -78.548741808467 edel = -0.195323D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.239697532693 HA= 302.655714113932 XC= -23.926734156334 LO= -625.915391836380 NL= 17.427067864062 EW= 220.970904673560 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 355, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3016 72 1 9 ---- TOTAL ENERGY FOR 3016 -TH ITER= -78.583644812568 edel = -0.349030D-01 : SOLVER = SUBMAT + RMM3 KI= 30.163421543512 HA= 300.103155153931 XC= -23.897035879458 LO= -623.331972974950 NL= 17.407882670838 EW= 220.970904673560 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1283, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 3016) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04200 26.25 8 1 2 11 betar_dot_Psi 0.03100 19.37 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02600 16.25 36 3 4 8 m_XC_cal_potential 0.02400 15.00 2 4 5 16 evolve_WFs_in_subspace 0.01200 7.50 2 5 6 22 m_CD_softpart 0.00700 4.38 1 6 7 12 energy_eigen_values 0.00400 2.50 2 7 8 10 modified_gram_schmidt 0.00200 1.25 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 3016 )-th iteration 0.16000 / 653.936 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3017 72 1 10 ---- TOTAL ENERGY FOR 3017 -TH ITER= -78.593461232566 edel = -0.981642D-02 : SOLVER = SUBMAT + RMM3 KI= 30.125747111761 HA= 298.878246338712 XC= -23.883246360846 LO= -622.081425411881 NL= 17.396312416128 EW= 220.970904673560 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1043, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 3017) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 24.10 8 1 2 11 betar_dot_Psi 0.03400 20.48 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 16.27 36 3 4 8 m_XC_cal_potential 0.02400 14.46 2 4 5 16 evolve_WFs_in_subspace 0.01300 7.83 2 5 6 10 modified_gram_schmidt 0.00800 4.82 2 6 7 22 m_CD_softpart 0.00700 4.22 1 7 8 12 energy_eigen_values 0.00400 2.41 2 8 9 23 m_CD_hardpart 0.00100 0.60 1 9 Total cputime of ( 3017 )-th iteration 0.16600 / 654.102 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3018 72 1 11 ---- TOTAL ENERGY FOR 3018 -TH ITER= -78.594855300126 edel = -0.139407D-02 : SOLVER = SUBMAT + RMM3 KI= 30.141533668905 HA= 298.974275183906 XC= -23.888187226767 LO= -622.204933673021 NL= 17.411552073291 EW= 220.970904673560 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2994, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 3018) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.00 8 1 2 11 betar_dot_Psi 0.03300 20.62 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 18.13 36 3 4 8 m_XC_cal_potential 0.02400 15.00 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.12 2 5 6 22 m_CD_softpart 0.00700 4.38 1 6 7 12 energy_eigen_values 0.00400 2.50 2 7 8 10 modified_gram_schmidt 0.00200 1.25 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 3018 )-th iteration 0.16000 / 654.262 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3019 72 1 12 ---- TOTAL ENERGY FOR 3019 -TH ITER= -78.597219698536 edel = -0.236440D-02 : SOLVER = SUBMAT + RMM3 KI= 30.140044892145 HA= 298.271211186115 XC= -23.886951261210 LO= -621.506284301594 NL= 17.413855112448 EW= 220.970904673560 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3391, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3020 72 1 13 ---- TOTAL ENERGY FOR 3020 -TH ITER= -78.603026038398 edel = -0.580634D-02 : SOLVER = SUBMAT + RMM3 KI= 30.103253785809 HA= 297.393954137668 XC= -23.872463851347 LO= -620.601298607617 NL= 17.402623823530 EW= 220.970904673560 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4514, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3021 72 1 14 ---- TOTAL ENERGY FOR 3021 -TH ITER= -78.603431338047 edel = -0.405300D-03 : SOLVER = SUBMAT + RMM3 KI= 30.066455060027 HA= 296.603198540716 XC= -23.857558315063 LO= -619.768799435320 NL= 17.382368138033 EW= 220.970904673560 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3391, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3022 72 1 15 ---- TOTAL ENERGY FOR 3022 -TH ITER= -78.604813418879 edel = -0.138208D-02 : SOLVER = SUBMAT + RMM3 KI= 30.066116081103 HA= 296.772930698612 XC= -23.858166783327 LO= -619.931508898348 NL= 17.374910809520 EW= 220.970904673560 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3310, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3023 72 1 16 ---- TOTAL ENERGY FOR 3023 -TH ITER= -78.604770767624 edel = 0.426513D-04 : SOLVER = SUBMAT + RMM3 KI= 30.060813872268 HA= 296.652362831002 XC= -23.856307853018 LO= -619.803969737643 NL= 17.371425446208 EW= 220.970904673560 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3024 72 1 17 ---- TOTAL ENERGY FOR 3024 -TH ITER= -78.605019611799 edel = -0.248844D-03 : SOLVER = SUBMAT + RMM3 KI= 30.058377548868 HA= 296.668735574498 XC= -23.855740090073 LO= -619.820964948391 NL= 17.373667629739 EW= 220.970904673560 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3025 72 1 18 ---- TOTAL ENERGY FOR 3025 -TH ITER= -78.605122388267 edel = -0.102776D-03 : SOLVER = SUBMAT + RMM3 KI= 30.052315316763 HA= 296.500650234437 XC= -23.853311674028 LO= -619.647398417171 NL= 17.371717478173 EW= 220.970904673560 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3026 72 1 19 ---- TOTAL ENERGY FOR 3026 -TH ITER= -78.605164922879 edel = -0.425346D-04 : SOLVER = SUBMAT + RMM3 KI= 30.053962396570 HA= 296.468085709997 XC= -23.853836564490 LO= -619.617957562096 NL= 17.373676423581 EW= 220.970904673560 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3027 72 1 20 ---- TOTAL ENERGY FOR 3027 -TH ITER= -78.605172328864 edel = -0.740599D-05 : SOLVER = SUBMAT + RMM3 KI= 30.051959802983 HA= 296.377795391178 XC= -23.852919340053 LO= -619.525137129946 NL= 17.372224273413 EW= 220.970904673560 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3028 72 1 21 ---- TOTAL ENERGY FOR 3028 -TH ITER= -78.605179970834 edel = -0.764197D-05 : SOLVER = SUBMAT + RMM3 KI= 30.051412490143 HA= 296.363965333448 XC= -23.852732617490 LO= -619.510826277153 NL= 17.372096426658 EW= 220.970904673560 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3029 72 1 22 ---- TOTAL ENERGY FOR 3029 -TH ITER= -78.605180484844 edel = -0.514010D-06 : SOLVER = SUBMAT + RMM3 KI= 30.051198847589 HA= 296.364605281876 XC= -23.852636179498 LO= -619.511453703008 NL= 17.372200594638 EW= 220.970904673560 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3030 72 1 23 ---- TOTAL ENERGY FOR 3030 -TH ITER= -78.605181108156 edel = -0.623312D-06 : SOLVER = SUBMAT + RMM3 KI= 30.051180076560 HA= 296.363505410856 XC= -23.852638535675 LO= -619.510375164157 NL= 17.372242430700 EW= 220.970904673560 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3031 72 1 24 ---- TOTAL ENERGY FOR 3031 -TH ITER= -78.605182639062 edel = -0.153091D-05 : SOLVER = SUBMAT + RMM3 KI= 30.051683268238 HA= 296.380878440183 XC= -23.852835261190 LO= -619.528229920051 NL= 17.372416160199 EW= 220.970904673560 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3032 72 1 25 ---- TOTAL ENERGY FOR 3032 -TH ITER= -78.605182757977 edel = -0.118915D-06 : SOLVER = SUBMAT + RMM3 KI= 30.051685504323 HA= 296.384964041179 XC= -23.852835405789 LO= -619.532286916162 NL= 17.372385344912 EW= 220.970904673560 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3033 72 1 26 ---- TOTAL ENERGY FOR 3033 -TH ITER= -78.605183017465 edel = -0.259488D-06 : SOLVER = SUBMAT + RMM3 KI= 30.051547074499 HA= 296.385584452096 XC= -23.852781361660 LO= -619.532760441998 NL= 17.372322586038 EW= 220.970904673560 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3034 72 1 27 ---- TOTAL ENERGY FOR 3034 -TH ITER= -78.605183050647 edel = -0.331821D-07 : SOLVER = SUBMAT + RMM3 KI= 30.051534253933 HA= 296.387190380870 XC= -23.852775408716 LO= -619.534360302223 NL= 17.372323351929 EW= 220.970904673560 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3035 72 1 28 ---- TOTAL ENERGY FOR 3035 -TH ITER= -78.605183083841 edel = -0.331944D-07 : SOLVER = SUBMAT + RMM3 KI= 30.051506985812 HA= 296.385500495499 XC= -23.852764931679 LO= -619.532648748120 NL= 17.372318441086 EW= 220.970904673560 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3036 72 1 29 ---- TOTAL ENERGY FOR 3036 -TH ITER= -78.605183100612 edel = -0.167705D-07 : SOLVER = SUBMAT + RMM3 KI= 30.051488476752 HA= 296.384596666531 XC= -23.852757248648 LO= -619.531729114354 NL= 17.372313445548 EW= 220.970904673560 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3037 72 1 30 ---- TOTAL ENERGY FOR 3037 -TH ITER= -78.605183115511 edel = -0.148988D-07 : SOLVER = SUBMAT + RMM3 KI= 30.051496490712 HA= 296.384162039138 XC= -23.852759731926 LO= -619.531308742081 NL= 17.372322155087 EW= 220.970904673560 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 3037) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 24.55 8 1 2 11 betar_dot_Psi 0.03100 18.56 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 16.77 36 3 4 8 m_XC_cal_potential 0.02700 16.17 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.38 2 5 6 22 m_CD_softpart 0.00700 4.19 1 6 7 12 energy_eigen_values 0.00600 3.59 2 7 8 10 modified_gram_schmidt 0.00200 1.20 2 8 9 23 m_CD_hardpart 0.00200 1.20 1 9 10 25 m_CD_mix_pulay 0.00200 1.20 1 10 Total cputime of ( 3037 )-th iteration 0.16700 / 657.330 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3038 72 1 31 ---- TOTAL ENERGY FOR 3038 -TH ITER= -78.605183118423 edel = -0.291215D-08 : SOLVER = SUBMAT + RMM3 KI= 30.051491111289 HA= 296.383830602844 XC= -23.852757741367 LO= -619.530971094979 NL= 17.372319330231 EW= 220.970904673560 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 3038) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04200 26.09 8 1 2 11 betar_dot_Psi 0.03200 19.88 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 16.77 36 3 4 8 m_XC_cal_potential 0.02300 14.29 2 4 5 16 evolve_WFs_in_subspace 0.01200 7.45 2 5 6 22 m_CD_softpart 0.00700 4.35 1 6 7 12 energy_eigen_values 0.00600 3.73 2 7 8 10 modified_gram_schmidt 0.00200 1.24 2 8 9 25 m_CD_mix_pulay 0.00200 1.24 1 9 10 23 m_CD_hardpart 0.00100 0.62 1 10 Total cputime of ( 3038 )-th iteration 0.16100 / 657.491 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3039 72 1 32 ---- TOTAL ENERGY FOR 3039 -TH ITER= -78.605183119642 edel = -0.121955D-08 : SOLVER = SUBMAT + RMM3 KI= 30.051487292215 HA= 296.384146132803 XC= -23.852756151666 LO= -619.531281839748 NL= 17.372316773194 EW= 220.970904673560 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1220D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.100377667009D-02 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 3039 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.320383 5.388260 12.055277 -0.000198 0.000000 0.000984 0.001004 !forc 2 11 9.862520 1.796087 34.323571 0.000198 0.000000 -0.000984 0.001004 !forc 3 2 8.438014 5.388260 10.638859 -0.000231 0.000000 0.000722 0.000758 !forc 4 12 5.744889 1.796087 35.739989 0.000231 0.000000 -0.000722 0.000758 !forc 5 3 3.828900 1.796087 9.312990 -0.000058 0.000000 0.000682 0.000685 !forc 6 13 10.354003 5.388260 37.065859 0.000058 0.000000 -0.000682 0.000685 !forc 7 4 10.500227 1.796087 9.134821 -0.000065 0.000000 0.000562 0.000566 !forc 8 14 3.682676 5.388260 37.244027 0.000065 0.000000 -0.000562 0.000566 !forc 9 5 0.077967 1.796087 6.861027 0.000041 0.000000 0.000528 0.000529 !forc 10 15 -0.149927 5.388260 39.539252 -0.000041 0.000000 -0.000528 0.000529 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 41083 newldg = 13655 Ewald sum = 0.220786006531D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 3039) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04200 20.29 8 1 2 11 betar_dot_Psi 0.03900 18.84 12 2 3 8 m_XC_cal_potential 0.03500 16.91 3 3 4 13 m_ES_WF_in_Rspace(1) 0.03200 15.46 42 4 5 26 m_Force_term_drv_of_flmt 0.01600 7.73 1 5 6 16 evolve_WFs_in_subspace 0.01200 5.80 2 6 7 12 energy_eigen_values 0.01000 4.83 4 7 8 22 m_CD_softpart 0.00700 3.38 1 8 9 10 modified_gram_schmidt 0.00400 1.93 4 9 10 25 m_CD_mix_pulay 0.00100 0.48 1 10 Total cputime of ( 3039 )-th iteration 0.20700 / 657.698 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3040 72 2 1 ---- TOTAL ENERGY FOR 3040 -TH ITER= -78.605204066387 edel = -0.209467D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.048330496416 HA= 296.203475976037 XC= -23.851466661154 LO= -619.162797667516 NL= 17.371247259305 EW= 220.786006530524 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 3040) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.14 6 1 2 17 decide_correction_vector 0.05700 21.76 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 16.41 54 3 4 15 m_ES_Vnonlocal_W 0.04200 16.03 8 4 5 20 prepare_Hloc_phi 0.03900 14.89 6 5 6 11 betar_dot_Psi 0.03100 11.83 10 6 7 8 m_XC_cal_potential 0.02300 8.78 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.34 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00800 3.05 6 9 10 22 m_CD_softpart 0.00800 3.05 1 10 Total cputime of ( 3040 )-th iteration 0.26200 / 657.960 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3041 72 2 2 ---- TOTAL ENERGY FOR 3041 -TH ITER= -78.605204161298 edel = -0.949102D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.048220684850 HA= 296.193966841016 XC= -23.851429633426 LO= -619.153344618183 NL= 17.371376033921 EW= 220.786006530524 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3042 72 2 3 ---- TOTAL ENERGY FOR 3042 -TH ITER= -78.605204220488 edel = -0.591907D-07 : SOLVER = SUBMAT + RMM3 KI= 30.048266763557 HA= 296.195405268461 XC= -23.851448994542 LO= -619.154853601562 NL= 17.371419813074 EW= 220.786006530524 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 8 Subroutines ( 3042) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04300 27.04 8 1 2 11 betar_dot_Psi 0.03000 18.87 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 16.98 36 3 4 8 m_XC_cal_potential 0.02400 15.09 2 4 5 16 evolve_WFs_in_subspace 0.01200 7.55 2 5 6 22 m_CD_softpart 0.00700 4.40 1 6 7 12 energy_eigen_values 0.00500 3.14 2 7 8 10 modified_gram_schmidt 0.00200 1.26 2 8 Total cputime of ( 3042 )-th iteration 0.15900 / 658.380 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3043 72 2 4 ---- TOTAL ENERGY FOR 3043 -TH ITER= -78.605204269450 edel = -0.489614D-07 : SOLVER = SUBMAT + RMM3 KI= 30.048315668477 HA= 296.197636226925 XC= -23.851465885237 LO= -619.157140638315 NL= 17.371443828177 EW= 220.786006530524 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3044 72 2 5 ---- TOTAL ENERGY FOR 3044 -TH ITER= -78.605204304056 edel = -0.346066D-07 : SOLVER = SUBMAT + RMM3 KI= 30.048393093816 HA= 296.201934601643 XC= -23.851493939735 LO= -619.161546655882 NL= 17.371502065577 EW= 220.786006530524 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3045 72 2 6 ---- TOTAL ENERGY FOR 3045 -TH ITER= -78.605204305741 edel = -0.168450D-08 : SOLVER = SUBMAT + RMM3 KI= 30.048391324551 HA= 296.201855405263 XC= -23.851492413057 LO= -619.161466312481 NL= 17.371501159459 EW= 220.786006530524 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1684D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.944411454086D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 3045 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.319691 5.388260 12.058721 -0.000196 0.000000 0.000924 0.000944 !forc 2 11 9.863212 1.796087 34.320127 0.000196 0.000000 -0.000924 0.000944 !forc 3 2 8.437207 5.388260 10.641384 -0.000193 0.000000 0.000684 0.000711 !forc 4 12 5.745696 1.796087 35.737464 0.000193 0.000000 -0.000684 0.000711 !forc 5 3 3.828696 1.796087 9.315378 -0.000024 0.000000 0.000689 0.000689 !forc 6 13 10.354207 5.388260 37.063470 0.000024 0.000000 -0.000689 0.000689 !forc 7 4 10.499998 1.796087 9.136788 -0.000089 0.000000 0.000567 0.000574 !forc 8 14 3.682905 5.388260 37.242060 0.000089 0.000000 -0.000567 0.000574 !forc 9 6 7.007183 1.796087 6.191602 -0.000025 0.000000 0.000482 0.000482 !forc 10 16 7.175720 5.388260 40.187246 0.000025 0.000000 -0.000482 0.000482 STRESS TENSOR KI 0.0041854200 0.0000000000 0.0000072311 0.0000000000 0.0042077382 0.0000000000 0.0000072311 0.0000000000 0.0042536616 STRESS TENSOR G1 -0.0004155103 -0.0000000000 -0.0000044408 -0.0000000000 -0.0004138724 0.0000000000 -0.0000044408 0.0000000000 -0.0004251752 STRESS TENSOR G2 0.0002944753 0.0000000000 0.0000029492 0.0000000000 0.0002944000 -0.0000000000 0.0000029492 -0.0000000000 0.0003002815 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014167290 -0.0000000000 0.0000000000 -0.0000000000 -0.0014167290 0.0000000000 0.0000000000 0.0000000000 -0.0014167290 STRESS TENSOR XC -0.0015377640 -0.0000000000 -0.0000014916 -0.0000000000 -0.0015362015 0.0000000000 -0.0000014916 0.0000000000 -0.0015416228 STRESS TENSOR LO -0.1258985839 -0.0000000000 0.0010738321 -0.0000000000 -0.1278319523 0.0000000000 0.0010738321 0.0000000000 0.1215488490 STRESS TENSOR HA 0.0608312656 0.0000000000 -0.0003556942 0.0000000000 0.0616374200 -0.0000000000 -0.0003556942 -0.0000000000 -0.0601356453 STRESS TENSOR NL 0.0051262195 0.0000000000 -0.0000525041 0.0000000000 0.0051314884 0.0000000000 -0.0000525041 0.0000000000 0.0050985148 STRESS TENSOR EW 0.0572917484 0.0000000000 -0.0006734322 0.0000000000 0.0583979400 -0.0000000000 -0.0006734322 -0.0000000000 -0.0692272870 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000016943 0.0000000000 -0.0000020588 0.0000000000 0.0000064327 -0.0000000000 -0.0000020588 -0.0000000000 -0.0000035297 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000016943 0.0000000000 -0.0000020588 0.0000000000 0.0000064327 -0.0000000000 -0.0000020588 -0.0000000000 -0.0000035297 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.31969104 5.38825987 12.05872134 0.3043454 0.7500000 0.2600252 !ion 2 8.43720660 5.38825987 10.64138443 0.5930418 0.7500000 0.2296127 !ion 3 3.82869586 1.79608662 9.31537795 0.2696028 0.2500000 0.2008858 !ion 4 10.49999791 1.79608662 9.13678771 0.7375863 0.2500000 0.1972530 !ion 5 0.07810982 1.79608662 6.86287470 0.0062262 0.2500000 0.1479088 !ion 6 7.00718325 1.79608662 6.19160247 0.4922392 0.2500000 0.1336663 !ion 7 0.00721768 5.38825987 4.20688416 0.0009640 0.7500000 0.0906655 !ion 8 7.14544361 5.38825987 3.60877110 0.5016574 0.7500000 0.0780065 !ion 9 3.37980509 5.38825987 1.29607378 0.2372400 0.7500000 0.0280420 !ion 10 10.89401768 5.38825987 1.28513883 0.7643733 0.7500000 0.0280498 !ion 11 9.86321202 1.79608662 34.32012686 0.6956546 0.2500000 0.7399748 !ion 12 5.74569646 1.79608662 35.73746377 0.4069582 0.2500000 0.7703873 !ion 13 10.35420720 5.38825987 37.06347024 0.7303972 0.7500000 0.7991142 !ion 14 3.68290514 5.38825987 37.24206049 0.2624137 0.7500000 0.8027470 !ion 15 -0.15006965 5.38825987 39.53740410 -0.0062262 0.7500000 0.8520912 !ion 16 7.17571981 5.38825987 40.18724573 0.5077608 0.7500000 0.8663337 !ion 17 -0.07917751 1.79608662 42.19339463 -0.0009640 0.2500000 0.9093345 !ion 18 7.03745944 1.79608662 42.77007710 0.4983426 0.2500000 0.9219935 !ion 19 10.80309797 1.79608662 45.08277441 0.7627600 0.2500000 0.9719580 !ion 20 3.28888538 1.79608662 45.09370936 0.2356267 0.2500000 0.9719502 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05179745 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.003626 0.014556 0.021488 0.068692 0.079965 0.096564 ik = 2 0.027440 0.040443 0.047061 0.096751 0.098207 0.128065 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 10 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.04100 8 2 3 11 betar_dot_Psi 0.03200 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02900 36 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01300 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00500 2 8 9 10 modified_gram_schmidt 0.00200 2 9 10 30 m_CD_wd_chgq 0.00100 1 10 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.304345 0.750000 0.260025 4.3197 5.3883 12.0587 1 1 1 !** 2 0.593042 0.750000 0.229613 8.4372 5.3883 10.6414 1 1 1 !** 3 0.269603 0.250000 0.200886 3.8287 1.7961 9.3154 1 1 1 !** 4 0.737586 0.250000 0.197253 10.5000 1.7961 9.1368 1 1 1 !** 5 0.006226 0.250000 0.147909 0.0781 1.7961 6.8629 1 1 1 !** 6 0.492239 0.250000 0.133666 7.0072 1.7961 6.1916 1 1 1 !** 7 0.000964 0.750000 0.090666 0.0072 5.3883 4.2069 1 1 1 !** 8 0.501657 0.750000 0.078006 7.1454 5.3883 3.6088 1 1 1 !** 9 0.237240 0.750000 0.028042 3.3798 5.3883 1.2961 1 1 1 !** 10 0.764373 0.750000 0.028050 10.8940 5.3883 1.2851 1 1 1 !** 11 0.695655 0.250000 0.739975 9.8632 1.7961 34.3201 1 1 1 !** 12 0.406958 0.250000 0.770387 5.7457 1.7961 35.7375 1 1 1 !** 13 0.730397 0.750000 0.799114 10.3542 5.3883 37.0635 1 1 1 !** 14 0.262414 0.750000 0.802747 3.6829 5.3883 37.2421 1 1 1 !** 15 -0.006226 0.750000 0.852091 -0.1501 5.3883 39.5374 1 1 1 !** 16 0.507761 0.750000 0.866334 7.1757 5.3883 40.1872 1 1 1 !** 17 -0.000964 0.250000 0.909334 -0.0792 1.7961 42.1934 1 1 1 !** 18 0.498343 0.250000 0.921994 7.0375 1.7961 42.7701 1 1 1 !** 19 0.762760 0.250000 0.971958 10.8031 1.7961 45.0828 1 1 1 !** 20 0.235627 0.250000 0.971950 3.2889 1.7961 45.0937 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2548628865 -0.0000000000 -0.0214305954 b_vector -0.0000000000 7.1843464973 -0.0000000000 c_vector -0.0719598286 0.0000000000 46.4002787906 -- stress tensor obtained from iteration_unit_cell 72 -- -0.0000016943 0.0000000000 -0.0000020588 0.0000000000 0.0000064327 -0.0000000000 -0.0000020588 -0.0000000000 -0.0000035297 -- current cps and pos -- 4.3196910361 5.3882598730 12.0587213380 0.3043454323 0.7500000000 0.2600252403 8.4372066004 5.3882598730 10.6413844262 0.5930417963 0.7500000000 0.2296127080 3.8286958573 1.7960866243 9.3153779537 0.2696028431 0.2500000000 0.2008857694 10.4999979131 1.7960866243 9.1367877056 0.7375863444 0.2500000000 0.1972530092 0.0781098185 1.7960866243 6.8628746956 0.0062261776 0.2500000000 0.1479087692 7.0071832463 1.7960866243 6.1916024679 0.4922391680 0.2500000000 0.1336662539 0.0072176821 5.3882598730 4.2068841639 0.0009640188 0.7500000000 0.0906655075 7.1454436135 5.3882598730 3.6087710961 0.5016573644 0.7500000000 0.0780064691 3.3798050877 5.3882598730 1.2960737838 0.2372399520 0.7500000000 0.0280420293 10.8940176757 5.3882598730 1.2851388326 0.7643732685 0.7500000000 0.0280498273 9.8632120218 1.7960866243 34.3201268572 0.6956545677 0.2500000000 0.7399747597 5.7456964575 1.7960866243 35.7374637690 0.4069582037 0.2500000000 0.7703872920 10.3542072006 5.3882598730 37.0634702415 0.7303971569 0.7500000000 0.7991142306 3.6829051449 5.3882598730 37.2420604896 0.2624136556 0.7500000000 0.8027469908 -0.1500696470 5.3882598730 39.5374040950 -0.0062261776 0.7500000000 0.8520912308 7.1757198116 5.3882598730 40.1872457273 0.5077608320 0.7500000000 0.8663337461 -0.0791775107 1.7960866243 42.1933946267 -0.0009640188 0.2500000000 0.9093344925 7.0374594444 1.7960866243 42.7700770991 0.4983426356 0.2500000000 0.9219935309 10.8030979702 1.7960866243 45.0827744115 0.7627600480 0.2500000000 0.9719579707 3.2888853822 1.7960866243 45.0937093626 0.2356267315 0.2500000000 0.9719501727 -- max. stress : 0.0000064327 -- -- force acting on the unit cell -- a_vector -0.0000241082 -0.0000000000 -0.0000292723 b_vector 0.0000000000 0.0000462150 0.0000000000 c_vector -0.0000954072 0.0000000000 -0.0001636310 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0009262540 -0.0000000000 0.0010219630 b_vector -0.0000000000 -0.0012540617 -0.0000000000 c_vector 0.0033170370 0.0000000000 -0.0056621088 max: 0.0056621088 -- new lattice -- a_vector 14.2557891405 -0.0000000000 -0.0204086324 b_vector -0.0000000000 7.1830924356 -0.0000000000 c_vector -0.0686427916 0.0000000000 46.3946166819 -- new cps and pos -- 4.3208354506 5.3873193267 12.0575600766 0.3043454323 0.7500000000 0.2600252403 8.4385175416 5.3873193267 10.6406904008 0.5930417963 0.7500000000 0.2296127080 3.8296119236 1.7957731089 9.3145160408 0.2696028431 0.2500000000 0.2008857694 10.5013354009 1.7957731089 9.1364246236 0.7375863444 0.2500000000 0.1972530092 0.0786062043 1.7957731089 6.8620435830 0.0062261776 0.2500000000 0.1479087692 7.0080825607 1.7957731089 6.1913486853 0.4922391680 0.2500000000 0.1336662539 0.0075193159 5.3873193267 4.2063717911 0.0009640188 0.7500000000 0.0906655075 7.1461670260 5.3873193267 3.6088420903 0.5016573644 0.7500000000 0.0780064691 3.3801178486 5.3873193267 1.2961574572 0.2372399520 0.7500000000 0.0280420293 10.8948187218 5.3873193267 1.2857611726 0.7643732685 0.7500000000 0.0280498273 9.8663108982 1.7957731089 34.3166479729 0.6956545677 0.2500000000 0.7399747597 5.7486288073 1.7957731089 35.7335176486 0.4069582037 0.2500000000 0.7703872920 10.3575344253 5.3873193267 37.0596920087 0.7303971569 0.7500000000 0.7991142306 3.6858109480 5.3873193267 37.2377834259 0.2624136556 0.7500000000 0.8027469908 -0.1472489959 5.3873193267 39.5325730989 -0.0062261776 0.7500000000 0.8520912308 7.1790637882 5.3873193267 40.1828593641 0.5077608320 0.7500000000 0.8663337461 -0.0761621075 1.7957731089 42.1882448907 -0.0009640188 0.2500000000 0.9093344925 7.0409793229 1.7957731089 42.7653659592 0.4983426356 0.2500000000 0.9219935309 10.8070285003 1.7957731089 45.0780505922 0.7627600480 0.2500000000 0.9719579707 3.2923276271 1.7957731089 45.0884468768 0.2356267315 0.2500000000 0.9719501727 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4407 0.0000 0.0002 14.2558 -0.0000 -0.0686 0.0000 0.8747 0.0000 -0.0000 7.1831 0.0000 0.0007 -0.0000 0.1354 -0.0204 -0.0000 46.3946 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.25580 a2= 7.18309 a3= 46.39467 a.u. a = 90.00000 b = 90.16680 g = 90.00000 deg. axis angle 18.92710 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4407 0.0000 0.0002 14.2558 -0.0000 -0.0686 0.0000 0.8747 0.0000 -0.0000 7.1831 0.0000 0.0007 -0.0000 0.1354 -0.0204 -0.0000 46.3946 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.320835451 5.387319327 12.057560077 0.000000000 2 8.438517542 5.387319327 10.640690401 0.000000000 3 3.829611924 1.795773109 9.314516041 0.000000000 4 10.501335401 1.795773109 9.136424624 0.000000000 5 0.078606204 1.795773109 6.862043583 0.000000000 6 7.008082561 1.795773109 6.191348685 0.000000000 7 0.007519316 5.387319327 4.206371791 0.000000000 8 7.146167026 5.387319327 3.608842090 0.000000000 9 3.380117849 5.387319327 1.296157457 0.000000000 10 10.894818722 5.387319327 1.285761173 0.000000000 11 9.866310898 1.795773109 34.316647973 0.000000000 12 5.748628807 1.795773109 35.733517649 0.000000000 13 10.357534425 5.387319327 37.059692009 0.000000000 14 3.685810948 5.387319327 37.237783426 0.000000000 15 -0.147248996 5.387319327 39.532573099 0.000000000 16 7.179063788 5.387319327 40.182859364 0.000000000 17 -0.076162107 1.795773109 42.188244891 0.000000000 18 7.040979323 1.795773109 42.765365959 0.000000000 19 10.807028500 1.795773109 45.078050592 0.000000000 20 3.292327627 1.795773109 45.088446877 0.000000000 === Symmetrized internal coordinates === 1 0.304345432 0.750000000 0.260025240 2 0.593041796 0.750000000 0.229612708 3 0.269602843 0.250000000 0.200885769 4 0.737586344 0.250000000 0.197253009 5 0.006226178 0.250000000 0.147908769 6 0.492239168 0.250000000 0.133666254 7 0.000964019 0.750000000 0.090665507 8 0.501657364 0.750000000 0.078006469 9 0.237239952 0.750000000 0.028042029 10 0.764373268 0.750000000 0.028049827 11 0.695654568 0.250000000 0.739974760 12 0.406958204 0.250000000 0.770387292 13 0.730397157 0.750000000 0.799114231 14 0.262413656 0.750000000 0.802746991 15 -0.006226178 0.750000000 0.852091231 16 0.507760832 0.750000000 0.866333746 17 -0.000964019 0.250000000 0.909334493 18 0.498342636 0.250000000 0.921993531 19 0.762760048 0.250000000 0.971957971 20 0.235626732 0.250000000 0.971950173 === Lattice parameters === a ,b ,c = 14.25580375 7.18309244 46.39466746 Bohr alpha,beta,gamma = 90.00000000 90.16679622 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 3.5915 0.0000 1.0000 0.0000 0.5000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 3.5915 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 60 KNXP,KNYP,KNZP = 19 10 60 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 60 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5159 41071 41071 !pwBS kgp_reduced = 41071 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 41071 !kgp = 41071 !kgp_reduced = 41071 !|| ista_kngp, iend_kngp = 1, 2054, mp_kngp = 2054, kngp = 41071 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 630 n_rGpv = 19 10 60 mmdim = 38 20 120 !pwBS: g_list size = 38 20 120 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 104170176 62591040 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 101537088 106124736 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1101 -0.3280 0.0676 -0.2500 -0.3750 0.5000 0.5000 2 -0.1101 -0.1093 0.0676 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5165 5165 6417 !# JJT(=sum(iba)) = 10284 MEAN GRV = 3.99984126 !# pwbs kg_gamma = 0 ! iba( 1) = 5119, nbase( 5119, 1) = 6417 ! iba( 2) = 5165, nbase( 5165, 2) = 5807 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2054, mp_kgpm = 2054, kgpm = 41071 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5119 <> !|| ik = 2 iba( 2) = 5165 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002009742372 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2009742372D-02 alf = 2.166667 aamin = 13.000000 ! kg = 41071 newldg = 13655 Ewald sum = 0.220777078458D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 13 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.87100 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 15 m_ES_Vnonlocal_W 0.04100 8 3 4 11 betar_dot_Psi 0.03900 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03400 42 5 6 2 m_PP_vanderbilt_type 0.01700 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 16 evolve_WFs_in_subspace 0.01300 2 8 9 4 m_PP_local_part 0.01100 1 9 10 12 energy_eigen_values 0.01100 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00400 4 12 13 30 m_CD_wd_chgq 0.00100 1 13 <> ---- iteration(total, unitcell, ionic, elelctronic) = 3046 73 1 1 ---- TOTAL ENERGY FOR 3046 -TH ITER= -47.830074437001 edel = 0.307751D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.571989310830 HA= 224.755669489866 XC= -21.902408285601 LO= -540.606073888389 NL= 17.573670477947 EW= 220.777078458346 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1072, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 3046) >> no id subroutine name time(sec) r(%) count no(2) 1 17 decide_correction_vector 0.05700 21.92 6 1 2 21 evolve_WFs_in_subspace 0.05700 21.92 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 16.54 54 3 4 15 m_ES_Vnonlocal_W 0.04100 15.77 8 4 5 20 prepare_Hloc_phi 0.03900 15.00 6 5 6 11 betar_dot_Psi 0.03200 12.31 10 6 7 8 m_XC_cal_potential 0.02400 9.23 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.00 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00900 3.46 6 9 10 22 m_CD_softpart 0.00700 2.69 1 10 Total cputime of ( 3046 )-th iteration 0.26000 / 660.194 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3047 73 1 2 ---- TOTAL ENERGY FOR 3047 -TH ITER= -75.859533786153 edel = -0.280295D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.902999546096 HA= 315.301388999021 XC= -24.236074916253 LO= -641.416557939591 NL= 20.811632066228 EW= 220.777078458346 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 58, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3048 73 1 3 ---- TOTAL ENERGY FOR 3048 -TH ITER= -77.754156023581 edel = -0.189462D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.680090823785 HA= 312.757144812706 XC= -24.379429188398 LO= -638.263698095316 NL= 19.674657165295 EW= 220.777078458346 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3049 73 1 4 ---- TOTAL ENERGY FOR 3049 -TH ITER= -78.196748450892 edel = -0.442592D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.216767958121 HA= 310.235563547482 XC= -24.277612602568 LO= -635.061572969054 NL= 18.913027156781 EW= 220.777078458346 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3050 73 1 5 ---- TOTAL ENERGY FOR 3050 -TH ITER= -78.439590648873 edel = -0.242842D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.318148992888 HA= 306.454027315072 XC= -23.957571391491 LO= -629.658767224151 NL= 17.627493200462 EW= 220.777078458346 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3051 73 1 6 ---- TOTAL ENERGY FOR 3051 -TH ITER= -78.463624681443 edel = -0.240340D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.338427814263 HA= 305.964461362554 XC= -23.962095692336 LO= -629.188533181260 NL= 17.607036556991 EW= 220.777078458346 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3052 73 1 7 ---- TOTAL ENERGY FOR 3052 -TH ITER= -78.517264902318 edel = -0.536402D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.317389007886 HA= 303.965370836400 XC= -23.954750319286 LO= -627.114884264097 NL= 17.492531378433 EW= 220.777078458346 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3053 73 1 8 ---- TOTAL ENERGY FOR 3053 -TH ITER= -78.535636807078 edel = -0.183719D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.264769407498 HA= 303.142559740094 XC= -23.935443049879 LO= -626.228706469495 NL= 17.444105106358 EW= 220.777078458346 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 173, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3054 73 1 9 ---- TOTAL ENERGY FOR 3054 -TH ITER= -78.579176165668 edel = -0.435394D-01 : SOLVER = SUBMAT + RMM3 KI= 30.183867815901 HA= 300.292691775432 XC= -23.904667948470 LO= -623.350896006363 NL= 17.422749739486 EW= 220.777078458346 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 921, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 3054) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.47 8 1 2 11 betar_dot_Psi 0.03300 20.50 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 16.77 36 3 4 8 m_XC_cal_potential 0.02400 14.91 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.70 2 5 6 22 m_CD_softpart 0.00700 4.35 1 6 7 12 energy_eigen_values 0.00400 2.48 2 7 8 10 modified_gram_schmidt 0.00300 1.86 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 3054 )-th iteration 0.16100 / 662.180 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3055 73 1 10 ---- TOTAL ENERGY FOR 3055 -TH ITER= -78.590457970298 edel = -0.112818D-01 : SOLVER = SUBMAT + RMM3 KI= 30.141606684669 HA= 298.964491550615 XC= -23.889314448537 LO= -621.992363752702 NL= 17.408043537310 EW= 220.777078458346 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 23, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3056 73 1 11 ---- TOTAL ENERGY FOR 3056 -TH ITER= -78.589698509844 edel = 0.759460D-03 : SOLVER = SUBMAT + RMM3 KI= 30.155873856142 HA= 299.449726555067 XC= -23.893718988630 LO= -622.495482355489 NL= 17.416823964719 EW= 220.777078458346 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2192, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3057 73 1 12 ---- TOTAL ENERGY FOR 3057 -TH ITER= -78.593400358812 edel = -0.370185D-02 : SOLVER = SUBMAT + RMM3 KI= 30.145949368779 HA= 298.747132737420 XC= -23.889292901765 LO= -621.787936951556 NL= 17.413668929965 EW= 220.777078458346 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3808, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3058 73 1 13 ---- TOTAL ENERGY FOR 3058 -TH ITER= -78.601610546413 edel = -0.821019D-02 : SOLVER = SUBMAT + RMM3 KI= 30.113873375187 HA= 297.519097733662 XC= -23.876728040785 LO= -620.539316238602 NL= 17.404384165778 EW= 220.777078458346 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4452, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3059 73 1 14 ---- TOTAL ENERGY FOR 3059 -TH ITER= -78.603942706660 edel = -0.233216D-02 : SOLVER = SUBMAT + RMM3 KI= 30.091284990729 HA= 296.750598295782 XC= -23.867236798879 LO= -619.748220894344 NL= 17.392553241705 EW= 220.777078458346 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3847, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3060 73 1 15 ---- TOTAL ENERGY FOR 3060 -TH ITER= -78.604556547371 edel = -0.613841D-03 : SOLVER = SUBMAT + RMM3 KI= 30.049636707260 HA= 296.001633112082 XC= -23.851386346567 LO= -618.948087480803 NL= 17.366569002311 EW= 220.777078458346 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3169, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3061 73 1 16 ---- TOTAL ENERGY FOR 3061 -TH ITER= -78.604615098962 edel = -0.585516D-04 : SOLVER = SUBMAT + RMM3 KI= 30.048089800461 HA= 296.025642105505 XC= -23.851539350221 LO= -618.974369165118 NL= 17.370483052065 EW= 220.777078458346 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 240, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3062 73 1 17 ---- TOTAL ENERGY FOR 3062 -TH ITER= -78.605035024753 edel = -0.419926D-03 : SOLVER = SUBMAT + RMM3 KI= 30.055484129523 HA= 296.380187936595 XC= -23.854630929260 LO= -619.335711751710 NL= 17.372557131753 EW= 220.777078458346 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3063 73 1 18 ---- TOTAL ENERGY FOR 3063 -TH ITER= -78.604988659814 edel = 0.463649D-04 : SOLVER = SUBMAT + RMM3 KI= 30.058091440574 HA= 296.466905957093 XC= -23.855614443489 LO= -619.426392912204 NL= 17.374942839866 EW= 220.777078458346 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3064 73 1 19 ---- TOTAL ENERGY FOR 3064 -TH ITER= -78.605125922489 edel = -0.137263D-03 : SOLVER = SUBMAT + RMM3 KI= 30.053550567575 HA= 296.297953044652 XC= -23.853641571193 LO= -619.253529238210 NL= 17.373462816340 EW= 220.777078458346 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3065 73 1 20 ---- TOTAL ENERGY FOR 3065 -TH ITER= -78.605143870646 edel = -0.179482D-04 : SOLVER = SUBMAT + RMM3 KI= 30.052584079408 HA= 296.248204302711 XC= -23.853271049803 LO= -619.202784217382 NL= 17.373044556073 EW= 220.777078458346 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3066 73 1 21 ---- TOTAL ENERGY FOR 3066 -TH ITER= -78.605149602578 edel = -0.573193D-05 : SOLVER = SUBMAT + RMM3 KI= 30.050718985753 HA= 296.175652632181 XC= -23.852515336425 LO= -619.128243563692 NL= 17.372159221260 EW= 220.777078458346 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 3066) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 23.70 8 1 2 11 betar_dot_Psi 0.03200 18.50 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02600 15.03 36 3 4 8 m_XC_cal_potential 0.02600 15.03 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.09 2 5 6 22 m_CD_softpart 0.01000 5.78 1 6 7 12 energy_eigen_values 0.00500 2.89 2 7 8 10 modified_gram_schmidt 0.00300 1.73 2 8 9 25 m_CD_mix_pulay 0.00200 1.16 1 9 10 24 m_CD_convergence_check 0.00100 0.58 1 10 Total cputime of ( 3066 )-th iteration 0.17300 / 664.132 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3067 73 1 22 ---- TOTAL ENERGY FOR 3067 -TH ITER= -78.605149015718 edel = 0.586860D-06 : SOLVER = SUBMAT + RMM3 KI= 30.050565204458 HA= 296.162484879035 XC= -23.852452214812 LO= -619.115083866767 NL= 17.372258524022 EW= 220.777078458346 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 3067) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.31 8 1 2 11 betar_dot_Psi 0.03200 19.75 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 17.28 36 3 4 8 m_XC_cal_potential 0.02300 14.20 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.02 2 5 6 22 m_CD_softpart 0.00700 4.32 1 6 7 12 energy_eigen_values 0.00600 3.70 2 7 8 10 modified_gram_schmidt 0.00200 1.23 2 8 9 25 m_CD_mix_pulay 0.00200 1.23 1 9 10 23 m_CD_hardpart 0.00100 0.62 1 10 Total cputime of ( 3067 )-th iteration 0.16200 / 664.294 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3068 73 1 23 ---- TOTAL ENERGY FOR 3068 -TH ITER= -78.605150534001 edel = -0.151828D-05 : SOLVER = SUBMAT + RMM3 KI= 30.050619663596 HA= 296.168900580384 XC= -23.852468151875 LO= -619.121510004542 NL= 17.372228920090 EW= 220.777078458346 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3069 73 1 24 ---- TOTAL ENERGY FOR 3069 -TH ITER= -78.605151876417 edel = -0.134242D-05 : SOLVER = SUBMAT + RMM3 KI= 30.051025279768 HA= 296.180459135892 XC= -23.852627344260 LO= -619.133550489594 NL= 17.372463083431 EW= 220.777078458346 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3070 73 1 25 ---- TOTAL ENERGY FOR 3070 -TH ITER= -78.605152403722 edel = -0.527305D-06 : SOLVER = SUBMAT + RMM3 KI= 30.051263338930 HA= 296.190995751979 XC= -23.852715176664 LO= -619.144312165665 NL= 17.372537389352 EW= 220.777078458346 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3071 73 1 26 ---- TOTAL ENERGY FOR 3071 -TH ITER= -78.605152482143 edel = -0.784207D-07 : SOLVER = SUBMAT + RMM3 KI= 30.051415590644 HA= 296.202197933018 XC= -23.852774124987 LO= -619.155652609036 NL= 17.372582269872 EW= 220.777078458346 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3072 73 1 27 ---- TOTAL ENERGY FOR 3072 -TH ITER= -78.605152551558 edel = -0.694153D-07 : SOLVER = SUBMAT + RMM3 KI= 30.051334934595 HA= 296.200432410805 XC= -23.852737348825 LO= -619.153782867192 NL= 17.372521860713 EW= 220.777078458346 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3073 73 1 28 ---- TOTAL ENERGY FOR 3073 -TH ITER= -78.605152629689 edel = -0.781307D-07 : SOLVER = SUBMAT + RMM3 KI= 30.051280795156 HA= 296.198552970356 XC= -23.852716047576 LO= -619.151847427174 NL= 17.372498621202 EW= 220.777078458346 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3074 73 1 29 ---- TOTAL ENERGY FOR 3074 -TH ITER= -78.605152667180 edel = -0.374914D-07 : SOLVER = SUBMAT + RMM3 KI= 30.051210154097 HA= 296.195480182324 XC= -23.852687640775 LO= -619.148700073087 NL= 17.372466251915 EW= 220.777078458346 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3075 73 1 30 ---- TOTAL ENERGY FOR 3075 -TH ITER= -78.605152680671 edel = -0.134908D-07 : SOLVER = SUBMAT + RMM3 KI= 30.051183636254 HA= 296.194424659173 XC= -23.852677173377 LO= -619.147622811451 NL= 17.372460550384 EW= 220.777078458346 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3076 73 1 31 ---- TOTAL ENERGY FOR 3076 -TH ITER= -78.605152689761 edel = -0.909053D-08 : SOLVER = SUBMAT + RMM3 KI= 30.051202498467 HA= 296.195264529488 XC= -23.852684172870 LO= -619.148484871690 NL= 17.372470868497 EW= 220.777078458346 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3077 73 1 32 ---- TOTAL ENERGY FOR 3077 -TH ITER= -78.605152693019 edel = -0.325795D-08 : SOLVER = SUBMAT + RMM3 KI= 30.051208212143 HA= 296.195250818340 XC= -23.852686451614 LO= -619.148476828151 NL= 17.372473097917 EW= 220.777078458346 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3078 73 1 33 ---- TOTAL ENERGY FOR 3078 -TH ITER= -78.605152695336 edel = -0.231626D-08 : SOLVER = SUBMAT + RMM3 KI= 30.051208006875 HA= 296.195326707887 XC= -23.852686122210 LO= -619.148551253711 NL= 17.372471507477 EW= 220.777078458346 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3079 73 1 34 ---- TOTAL ENERGY FOR 3079 -TH ITER= -78.605152696512 edel = -0.117615D-08 : SOLVER = SUBMAT + RMM3 KI= 30.051204586568 HA= 296.195184789036 XC= -23.852684765365 LO= -619.148406013057 NL= 17.372470247961 EW= 220.777078458346 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1176D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.989616230407D-03 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 3079 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.320835 5.387319 12.057560 -0.000198 0.000000 0.000970 0.000990 !forc 2 11 9.866311 1.795773 34.316648 0.000198 0.000000 -0.000970 0.000990 !forc 3 2 8.438518 5.387319 10.640690 -0.000238 0.000000 0.000714 0.000753 !forc 4 12 5.748629 1.795773 35.733518 0.000238 0.000000 -0.000714 0.000753 !forc 5 3 3.829612 1.795773 9.314516 -0.000062 0.000000 0.000678 0.000681 !forc 6 13 10.357534 5.387319 37.059692 0.000062 0.000000 -0.000678 0.000681 !forc 7 4 10.501335 1.795773 9.136425 -0.000067 0.000000 0.000557 0.000561 !forc 8 14 3.685811 5.387319 37.237783 0.000067 0.000000 -0.000557 0.000561 !forc 9 5 0.078606 1.795773 6.862044 0.000036 0.000000 0.000521 0.000522 !forc 10 15 -0.147249 5.387319 39.532573 -0.000036 0.000000 -0.000521 0.000522 STRESS TENSOR KI 0.0041864905 0.0000000000 0.0000071047 0.0000000000 0.0042093247 0.0000000000 0.0000071047 0.0000000000 0.0042551159 STRESS TENSOR G1 -0.0004155889 -0.0000000000 -0.0000044402 -0.0000000000 -0.0004139406 -0.0000000000 -0.0000044402 -0.0000000000 -0.0004252590 STRESS TENSOR G2 0.0002945373 0.0000000000 0.0000029493 0.0000000000 0.0002944538 0.0000000000 0.0000029493 0.0000000000 0.0003003461 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014171457 0.0000000000 -0.0000000000 0.0000000000 -0.0014171457 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014171457 STRESS TENSOR XC -0.0015381973 -0.0000000000 -0.0000014909 -0.0000000000 -0.0015366325 -0.0000000000 -0.0000014909 -0.0000000000 -0.0015420586 STRESS TENSOR LO -0.1259236050 0.0000000000 0.0010571241 0.0000000000 -0.1278613721 -0.0000000000 0.0010571241 -0.0000000000 0.1215753576 STRESS TENSOR HA 0.0608434857 -0.0000000000 -0.0003472357 -0.0000000000 0.0616507759 0.0000000000 -0.0003472357 0.0000000000 -0.0601482369 STRESS TENSOR NL 0.0051275396 -0.0000000000 -0.0000526646 -0.0000000000 0.0051331521 0.0000000000 -0.0000526646 0.0000000000 0.0050999263 STRESS TENSOR EW 0.0573025343 -0.0000000000 -0.0006651372 -0.0000000000 0.0584119600 0.0000000000 -0.0006651372 0.0000000000 -0.0692432188 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000017521 -0.0000000000 -0.0000022997 -0.0000000000 0.0000072081 -0.0000000000 -0.0000022997 -0.0000000000 -0.0000031146 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000017521 -0.0000000000 -0.0000022997 -0.0000000000 0.0000072081 -0.0000000000 -0.0000022997 -0.0000000000 -0.0000031146 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.32083545 5.38731933 12.05756008 0.3043454 0.7500000 0.2600252 !ion 2 8.43851754 5.38731933 10.64069040 0.5930418 0.7500000 0.2296127 !ion 3 3.82961192 1.79577311 9.31451604 0.2696028 0.2500000 0.2008858 !ion 4 10.50133540 1.79577311 9.13642462 0.7375863 0.2500000 0.1972530 !ion 5 0.07860620 1.79577311 6.86204358 0.0062262 0.2500000 0.1479088 !ion 6 7.00808256 1.79577311 6.19134869 0.4922392 0.2500000 0.1336663 !ion 7 0.00751932 5.38731933 4.20637179 0.0009640 0.7500000 0.0906655 !ion 8 7.14616703 5.38731933 3.60884209 0.5016574 0.7500000 0.0780065 !ion 9 3.38011785 5.38731933 1.29615746 0.2372400 0.7500000 0.0280420 !ion 10 10.89481872 5.38731933 1.28576117 0.7643733 0.7500000 0.0280498 !ion 11 9.86631090 1.79577311 34.31664797 0.6956546 0.2500000 0.7399748 !ion 12 5.74862881 1.79577311 35.73351765 0.4069582 0.2500000 0.7703873 !ion 13 10.35753443 5.38731933 37.05969201 0.7303972 0.7500000 0.7991142 !ion 14 3.68581095 5.38731933 37.23778343 0.2624137 0.7500000 0.8027470 !ion 15 -0.14724900 5.38731933 39.53257310 -0.0062262 0.7500000 0.8520912 !ion 16 7.17906379 5.38731933 40.18285936 0.5077608 0.7500000 0.8663337 !ion 17 -0.07616211 1.79577311 42.18824489 -0.0009640 0.2500000 0.9093345 !ion 18 7.04097932 1.79577311 42.76536596 0.4983426 0.2500000 0.9219935 !ion 19 10.80702850 1.79577311 45.07805059 0.7627600 0.2500000 0.9719580 !ion 20 3.29232763 1.79577311 45.08844688 0.2356267 0.2500000 0.9719502 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05857683 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.003656 0.014619 0.021547 0.068730 0.080002 0.096617 ik = 2 0.027488 0.040511 0.047124 0.096817 0.098280 0.128252 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.04100 8 2 3 11 betar_dot_Psi 0.03400 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02500 36 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01400 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00400 2 8 9 10 modified_gram_schmidt 0.00200 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 23 m_CD_hardpart 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.304345 0.750000 0.260025 4.3208 5.3873 12.0576 1 1 1 !** 2 0.593042 0.750000 0.229613 8.4385 5.3873 10.6407 1 1 1 !** 3 0.269603 0.250000 0.200886 3.8296 1.7958 9.3145 1 1 1 !** 4 0.737586 0.250000 0.197253 10.5013 1.7958 9.1364 1 1 1 !** 5 0.006226 0.250000 0.147909 0.0786 1.7958 6.8620 1 1 1 !** 6 0.492239 0.250000 0.133666 7.0081 1.7958 6.1913 1 1 1 !** 7 0.000964 0.750000 0.090666 0.0075 5.3873 4.2064 1 1 1 !** 8 0.501657 0.750000 0.078006 7.1462 5.3873 3.6088 1 1 1 !** 9 0.237240 0.750000 0.028042 3.3801 5.3873 1.2962 1 1 1 !** 10 0.764373 0.750000 0.028050 10.8948 5.3873 1.2858 1 1 1 !** 11 0.695655 0.250000 0.739975 9.8663 1.7958 34.3166 1 1 1 !** 12 0.406958 0.250000 0.770387 5.7486 1.7958 35.7335 1 1 1 !** 13 0.730397 0.750000 0.799114 10.3575 5.3873 37.0597 1 1 1 !** 14 0.262414 0.750000 0.802747 3.6858 5.3873 37.2378 1 1 1 !** 15 -0.006226 0.750000 0.852091 -0.1472 5.3873 39.5326 1 1 1 !** 16 0.507761 0.750000 0.866334 7.1791 5.3873 40.1829 1 1 1 !** 17 -0.000964 0.250000 0.909334 -0.0762 1.7958 42.1882 1 1 1 !** 18 0.498343 0.250000 0.921994 7.0410 1.7958 42.7654 1 1 1 !** 19 0.762760 0.250000 0.971958 10.8070 1.7958 45.0781 1 1 1 !** 20 0.235627 0.250000 0.971950 3.2923 1.7958 45.0884 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2557891405 -0.0000000000 -0.0204086324 b_vector -0.0000000000 7.1830924356 -0.0000000000 c_vector -0.0686427916 0.0000000000 46.3946166819 -- stress tensor obtained from iteration_unit_cell 73 -- -0.0000017521 -0.0000000000 -0.0000022997 -0.0000000000 0.0000072081 -0.0000000000 -0.0000022997 -0.0000000000 -0.0000031146 -- current cps and pos -- 4.3208354506 5.3873193267 12.0575600766 0.3043454323 0.7500000000 0.2600252403 8.4385175416 5.3873193267 10.6406904008 0.5930417963 0.7500000000 0.2296127080 3.8296119236 1.7957731089 9.3145160408 0.2696028431 0.2500000000 0.2008857694 10.5013354009 1.7957731089 9.1364246236 0.7375863444 0.2500000000 0.1972530092 0.0786062043 1.7957731089 6.8620435830 0.0062261776 0.2500000000 0.1479087692 7.0080825607 1.7957731089 6.1913486853 0.4922391680 0.2500000000 0.1336662539 0.0075193159 5.3873193267 4.2063717911 0.0009640188 0.7500000000 0.0906655075 7.1461670260 5.3873193267 3.6088420903 0.5016573644 0.7500000000 0.0780064691 3.3801178486 5.3873193267 1.2961574572 0.2372399520 0.7500000000 0.0280420293 10.8948187218 5.3873193267 1.2857611726 0.7643732685 0.7500000000 0.0280498273 9.8663108982 1.7957731089 34.3166479729 0.6956545677 0.2500000000 0.7399747597 5.7486288073 1.7957731089 35.7335176486 0.4069582037 0.2500000000 0.7703872920 10.3575344253 5.3873193267 37.0596920087 0.7303971569 0.7500000000 0.7991142306 3.6858109480 5.3873193267 37.2377834259 0.2624136556 0.7500000000 0.8027469908 -0.1472489959 5.3873193267 39.5325730989 -0.0062261776 0.7500000000 0.8520912308 7.1790637882 5.3873193267 40.1828593641 0.5077608320 0.7500000000 0.8663337461 -0.0761621075 1.7957731089 42.1882448907 -0.0009640188 0.2500000000 0.9093344925 7.0409793229 1.7957731089 42.7653659592 0.4983426356 0.2500000000 0.9219935309 10.8070285003 1.7957731089 45.0780505922 0.7627600480 0.2500000000 0.9719579707 3.2923276271 1.7957731089 45.0884468768 0.2356267315 0.2500000000 0.9719501727 -- max. stress : 0.0000072081 -- -- force acting on the unit cell -- a_vector -0.0000249310 -0.0000000000 -0.0000327200 b_vector 0.0000000000 0.0000517767 0.0000000000 c_vector -0.0001065717 0.0000000000 -0.0001443424 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0006440358 -0.0000000000 0.0007029463 b_vector -0.0000000000 -0.0008478143 0.0000000000 c_vector 0.0022811521 0.0000000000 -0.0042890563 max: 0.0042890563 -- new lattice -- a_vector 14.2564331762 -0.0000000000 -0.0197056862 b_vector -0.0000000000 7.1822446212 -0.0000000000 c_vector -0.0663616395 0.0000000000 46.3903276256 -- new cps and pos -- 4.3216246171 5.3866834659 12.0566587522 0.3043454323 0.7500000000 0.2600252403 8.4394232632 5.3866834659 10.6401224555 0.5930417963 0.7500000000 0.2296127080 3.8302438084 1.7955611553 9.3138439467 0.2696028431 0.2500000000 0.2008857694 10.5022603970 1.7955611553 9.1360970779 0.7375863444 0.2500000000 0.1972530092 0.0789476166 1.7955611553 6.8614135706 0.0062261776 0.2500000000 0.1479087692 7.0087044934 1.7955611553 6.1911214009 0.4922391680 0.2500000000 0.1336662539 0.0077267586 5.3866834659 4.2059835993 0.0009640188 0.7500000000 0.0906655075 7.1466680559 5.3866834659 3.6088601543 0.5016573644 0.7500000000 0.0780064691 3.3803346077 5.3866834659 1.2962039503 0.2372399520 0.7500000000 0.0280420293 10.8953749915 5.3866834659 1.2861781787 0.7643732685 0.7500000000 0.0280498273 9.8684469197 1.7955611553 34.3139631873 0.6956545677 0.2500000000 0.7399747597 5.7506482735 1.7955611553 35.7304994839 0.4069582037 0.2500000000 0.7703872920 10.3598277283 5.3866834659 37.0567779927 0.7303971569 0.7500000000 0.7991142306 3.6878111398 5.3866834659 37.2345248615 0.2624136556 0.7500000000 0.8027469908 -0.1453092561 5.3866834659 39.5289140550 -0.0062261776 0.7500000000 0.8520912308 7.1813670433 5.3866834659 40.1795005386 0.5077608320 0.7500000000 0.8663337461 -0.0740883980 1.7955611553 42.1843440263 -0.0009640188 0.2500000000 0.9093344925 7.0434034809 1.7955611553 42.7617617851 0.4983426356 0.2500000000 0.9219935309 10.8097369290 1.7955611553 45.0744179891 0.7627600480 0.2500000000 0.9719579707 3.2946965453 1.7955611553 45.0844437607 0.2356267315 0.2500000000 0.9719501727 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4407 0.0000 0.0002 14.2564 -0.0000 -0.0664 0.0000 0.8748 0.0000 -0.0000 7.1822 0.0000 0.0006 -0.0000 0.1354 -0.0197 -0.0000 46.3903 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.25645 a2= 7.18224 a3= 46.39038 a.u. a = 90.00000 b = 90.16116 g = 90.00000 deg. axis angle 18.93092 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4407 0.0000 0.0002 14.2564 -0.0000 -0.0664 0.0000 0.8748 0.0000 -0.0000 7.1822 0.0000 0.0006 -0.0000 0.1354 -0.0197 -0.0000 46.3903 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.321624617 5.386683466 12.056658752 0.000000000 2 8.439423263 5.386683466 10.640122456 0.000000000 3 3.830243808 1.795561155 9.313843947 0.000000000 4 10.502260397 1.795561155 9.136097078 0.000000000 5 0.078947617 1.795561155 6.861413571 0.000000000 6 7.008704493 1.795561155 6.191121401 0.000000000 7 0.007726759 5.386683466 4.205983599 0.000000000 8 7.146668056 5.386683466 3.608860154 0.000000000 9 3.380334608 5.386683466 1.296203950 0.000000000 10 10.895374991 5.386683466 1.286178179 0.000000000 11 9.868446920 1.795561155 34.313963187 0.000000000 12 5.750648274 1.795561155 35.730499484 0.000000000 13 10.359827728 5.386683466 37.056777993 0.000000000 14 3.687811140 5.386683466 37.234524862 0.000000000 15 -0.145309256 5.386683466 39.528914055 0.000000000 16 7.181367043 5.386683466 40.179500539 0.000000000 17 -0.074088398 1.795561155 42.184344026 0.000000000 18 7.043403481 1.795561155 42.761761785 0.000000000 19 10.809736929 1.795561155 45.074417989 0.000000000 20 3.294696545 1.795561155 45.084443761 0.000000000 === Symmetrized internal coordinates === 1 0.304345432 0.750000000 0.260025240 2 0.593041796 0.750000000 0.229612708 3 0.269602843 0.250000000 0.200885769 4 0.737586344 0.250000000 0.197253009 5 0.006226178 0.250000000 0.147908769 6 0.492239168 0.250000000 0.133666254 7 0.000964019 0.750000000 0.090665507 8 0.501657364 0.750000000 0.078006469 9 0.237239952 0.750000000 0.028042029 10 0.764373268 0.750000000 0.028049827 11 0.695654568 0.250000000 0.739974760 12 0.406958204 0.250000000 0.770387292 13 0.730397157 0.750000000 0.799114231 14 0.262413656 0.750000000 0.802746991 15 -0.006226178 0.750000000 0.852091231 16 0.507760832 0.750000000 0.866333746 17 -0.000964019 0.250000000 0.909334493 18 0.498342636 0.250000000 0.921993531 19 0.762760048 0.250000000 0.971957971 20 0.235626732 0.250000000 0.971950173 === Lattice parameters === a ,b ,c = 14.25644680 7.18224462 46.39037509 Bohr alpha,beta,gamma = 90.00000000 90.16115786 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 3.5911 0.0000 1.0000 0.0000 0.5000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 3.5911 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 60 KNXP,KNYP,KNZP = 19 10 60 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 60 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5159 41071 41071 !pwBS kgp_reduced = 41071 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 41071 !kgp = 41071 !kgp_reduced = 41071 !|| ista_kngp, iend_kngp = 1, 2054, mp_kngp = 2054, kngp = 41071 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 630 n_rGpv = 19 10 60 mmdim = 38 20 120 !pwBS: g_list size = 38 20 120 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 106125120 72252672 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 106042432 72253056 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1101 -0.3281 0.0676 -0.2500 -0.3750 0.5000 0.5000 2 -0.1101 -0.1094 0.0676 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5163 5163 6417 !# JJT(=sum(iba)) = 10281 MEAN GRV = 3.99976691 !# pwbs kg_gamma = 0 ! iba( 1) = 5118, nbase( 5118, 1) = 6417 ! iba( 2) = 5163, nbase( 5163, 2) = 5807 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2054, mp_kgpm = 2054, kgpm = 41071 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5118 <> !|| ik = 2 iba( 2) = 5163 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002010074350 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2010074350D-02 alf = 2.166667 aamin = 13.000000 ! kg = 41071 newldg = 13643 Ewald sum = 0.220767437110D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.87500 1 1 2 8 m_XC_cal_potential 0.08700 4 2 3 15 m_ES_Vnonlocal_W 0.04100 8 3 4 11 betar_dot_Psi 0.03900 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03100 42 5 6 2 m_PP_vanderbilt_type 0.01700 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 16 evolve_WFs_in_subspace 0.01400 2 8 9 4 m_PP_local_part 0.01100 1 9 10 12 energy_eigen_values 0.01000 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00500 4 12 13 25 m_CD_mix_pulay 0.00100 1 13 14 23 m_CD_hardpart 0.00100 1 14 15 30 m_CD_wd_chgq 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 3080 74 1 1 ---- TOTAL ENERGY FOR 3080 -TH ITER= -47.841082696815 edel = 0.307641D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.437368540826 HA= 222.924252925537 XC= -21.897142760060 LO= -538.315187655038 NL= 17.242189141855 EW= 220.767437110066 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1381, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 3080) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06400 24.90 6 1 2 17 decide_correction_vector 0.05400 21.01 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 17.12 54 3 4 20 prepare_Hloc_phi 0.04000 15.56 6 4 5 15 m_ES_Vnonlocal_W 0.03300 12.84 8 5 6 8 m_XC_cal_potential 0.02400 9.34 2 6 7 11 betar_dot_Psi 0.02100 8.17 10 7 8 16 evolve_WFs_in_subspace 0.01400 5.45 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.67 6 9 10 22 m_CD_softpart 0.00800 3.11 1 10 Total cputime of ( 3080 )-th iteration 0.25700 / 667.588 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3081 74 1 2 ---- TOTAL ENERGY FOR 3081 -TH ITER= -76.067222467659 edel = -0.282261D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.819117068165 HA= 315.795438411695 XC= -24.304228161628 LO= -642.002978335191 NL= 20.857991439235 EW= 220.767437110066 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 182, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3082 74 1 3 ---- TOTAL ENERGY FOR 3082 -TH ITER= -77.688139573141 edel = -0.162092D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.682079181832 HA= 314.859063438862 XC= -24.385769847924 LO= -640.275634690631 NL= 19.664685234654 EW= 220.767437110066 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3083 74 1 4 ---- TOTAL ENERGY FOR 3083 -TH ITER= -78.143781653937 edel = -0.455642D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.215616711073 HA= 311.544739797448 XC= -24.275508608958 LO= -636.308432216563 NL= 18.912365552997 EW= 220.767437110066 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3084 74 1 5 ---- TOTAL ENERGY FOR 3084 -TH ITER= -78.432930762683 edel = -0.289149D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.353194173766 HA= 306.609472636824 XC= -23.969412447066 LO= -629.870706704273 NL= 17.677084467999 EW= 220.767437110066 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3085 74 1 6 ---- TOTAL ENERGY FOR 3085 -TH ITER= -78.468161624679 edel = -0.352309D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.338499239363 HA= 305.758746502420 XC= -23.962547117363 LO= -628.982211911072 NL= 17.611914551906 EW= 220.767437110066 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3086 74 1 7 ---- TOTAL ENERGY FOR 3086 -TH ITER= -78.514946570403 edel = -0.467849D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.314722252882 HA= 304.020223605368 XC= -23.953500728784 LO= -627.148691416542 NL= 17.484862606608 EW= 220.767437110066 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 3086) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06200 22.88 6 1 2 17 decide_correction_vector 0.05500 20.30 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 15.50 54 3 4 20 prepare_Hloc_phi 0.03900 14.39 6 4 5 15 m_ES_Vnonlocal_W 0.03700 13.65 8 5 6 8 m_XC_cal_potential 0.03500 12.92 2 6 7 11 betar_dot_Psi 0.02500 9.23 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.54 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01000 3.69 6 9 10 22 m_CD_softpart 0.00800 2.95 1 10 Total cputime of ( 3086 )-th iteration 0.27100 / 669.152 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3087 74 1 8 ---- TOTAL ENERGY FOR 3087 -TH ITER= -78.522933869584 edel = -0.798730D-02 : SOLVER = SUBMAT + PKOSUGI KI= 30.305189002733 HA= 303.679451264921 XC= -23.949431466132 LO= -626.796773059349 NL= 17.471193278178 EW= 220.767437110066 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 3087) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06300 24.14 6 1 2 17 decide_correction_vector 0.05400 20.69 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 16.48 54 3 4 20 prepare_Hloc_phi 0.04000 15.33 6 4 5 15 m_ES_Vnonlocal_W 0.03500 13.41 8 5 6 11 betar_dot_Psi 0.02300 8.81 10 6 7 8 m_XC_cal_potential 0.02300 8.81 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.75 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.21 6 9 10 22 m_CD_softpart 0.00800 3.07 1 10 Total cputime of ( 3087 )-th iteration 0.26100 / 669.413 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3088 74 1 9 ---- TOTAL ENERGY FOR 3088 -TH ITER= -78.535805983072 edel = -0.128721D-01 : SOLVER = SUBMAT + RMM3 KI= 30.268836803591 HA= 303.129374199225 XC= -23.935371384957 LO= -626.239068447630 NL= 17.472985736634 EW= 220.767437110066 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 541, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 3088) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03500 22.01 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02800 17.61 36 2 3 11 betar_dot_Psi 0.02600 16.35 10 3 4 8 m_XC_cal_potential 0.02400 15.09 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.81 2 5 6 10 modified_gram_schmidt 0.01100 6.92 2 6 7 22 m_CD_softpart 0.00700 4.40 1 7 8 12 energy_eigen_values 0.00500 3.14 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 10 25 m_CD_mix_pulay 0.00100 0.63 1 10 Total cputime of ( 3088 )-th iteration 0.15900 / 669.572 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3089 74 1 10 ---- TOTAL ENERGY FOR 3089 -TH ITER= -78.560915735426 edel = -0.251098D-01 : SOLVER = SUBMAT + RMM3 KI= 30.175263477787 HA= 301.205846541836 XC= -23.900265553346 LO= -624.235530873789 NL= 17.426333562019 EW= 220.767437110066 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2394, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3090 74 1 11 ---- TOTAL ENERGY FOR 3090 -TH ITER= -78.593098879834 edel = -0.321831D-01 : SOLVER = SUBMAT + RMM3 KI= 30.117041046275 HA= 298.620372965205 XC= -23.879140417515 LO= -621.615514153083 NL= 17.396704569219 EW= 220.767437110066 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3905, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3091 74 1 12 ---- TOTAL ENERGY FOR 3091 -TH ITER= -78.602844261539 edel = -0.974538D-02 : SOLVER = SUBMAT + RMM3 KI= 30.096919686136 HA= 296.548423600007 XC= -23.871684990084 LO= -619.538311807455 NL= 17.394372139792 EW= 220.767437110066 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3361, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3092 74 1 13 ---- TOTAL ENERGY FOR 3092 -TH ITER= -78.601387484036 edel = 0.145678D-02 : SOLVER = SUBMAT + RMM3 KI= 30.116903364336 HA= 296.821542263395 XC= -23.877258967045 LO= -619.837904003154 NL= 17.407892748366 EW= 220.767437110066 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3667, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3093 74 1 14 ---- TOTAL ENERGY FOR 3093 -TH ITER= -78.600516062396 edel = 0.871422D-03 : SOLVER = SUBMAT + RMM3 KI= 30.106258117989 HA= 296.451833942866 XC= -23.873329688364 LO= -619.450681126670 NL= 17.397965581717 EW= 220.767437110066 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3052, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3094 74 1 15 ---- TOTAL ENERGY FOR 3094 -TH ITER= -78.604525728038 edel = -0.400967D-02 : SOLVER = SUBMAT + RMM3 KI= 30.086803432904 HA= 296.504651082294 XC= -23.865744738515 LO= -619.496098467020 NL= 17.398425852234 EW= 220.767437110066 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2592, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3095 74 1 16 ---- TOTAL ENERGY FOR 3095 -TH ITER= -78.603437970007 edel = 0.108776D-02 : SOLVER = SUBMAT + RMM3 KI= 30.063804055982 HA= 296.726486191831 XC= -23.856813253963 LO= -619.683753205749 NL= 17.379401131827 EW= 220.767437110066 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1951, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3096 74 1 17 ---- TOTAL ENERGY FOR 3096 -TH ITER= -78.604283929651 edel = -0.845960D-03 : SOLVER = SUBMAT + RMM3 KI= 30.064568001342 HA= 296.654623257845 XC= -23.857797324487 LO= -619.614760336005 NL= 17.381645361587 EW= 220.767437110066 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 367, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3097 74 1 18 ---- TOTAL ENERGY FOR 3097 -TH ITER= -78.604869700564 edel = -0.585771D-03 : SOLVER = SUBMAT + RMM3 KI= 30.059164913805 HA= 296.515755341269 XC= -23.855912001273 LO= -619.466082787948 NL= 17.374767723517 EW= 220.767437110066 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3098 74 1 19 ---- TOTAL ENERGY FOR 3098 -TH ITER= -78.604935681463 edel = -0.659809D-04 : SOLVER = SUBMAT + RMM3 KI= 30.058157172683 HA= 296.496544693663 XC= -23.855552380125 LO= -619.445912159395 NL= 17.374389881645 EW= 220.767437110066 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3099 74 1 20 ---- TOTAL ENERGY FOR 3099 -TH ITER= -78.605088617256 edel = -0.152936D-03 : SOLVER = SUBMAT + RMM3 KI= 30.055069028953 HA= 296.299095826553 XC= -23.854233965512 LO= -619.245836838165 NL= 17.373380220849 EW= 220.767437110066 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3100 74 1 21 ---- TOTAL ENERGY FOR 3100 -TH ITER= -78.605114641392 edel = -0.260241D-04 : SOLVER = SUBMAT + RMM3 KI= 30.053745987409 HA= 296.211151500338 XC= -23.853759195172 LO= -619.156836867563 NL= 17.373146823530 EW= 220.767437110066 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3101 74 1 22 ---- TOTAL ENERGY FOR 3101 -TH ITER= -78.605115879152 edel = -0.123776D-05 : SOLVER = SUBMAT + RMM3 KI= 30.053142267794 HA= 296.156442535575 XC= -23.853523475550 LO= -619.101641306967 NL= 17.373026989930 EW= 220.767437110066 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3102 74 1 23 ---- TOTAL ENERGY FOR 3102 -TH ITER= -78.605115982883 edel = -0.103731D-06 : SOLVER = SUBMAT + RMM3 KI= 30.053043319800 HA= 296.147762592208 XC= -23.853471268963 LO= -619.092883617945 NL= 17.372995881951 EW= 220.767437110066 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3103 74 1 24 ---- TOTAL ENERGY FOR 3103 -TH ITER= -78.605118685403 edel = -0.270252D-05 : SOLVER = SUBMAT + RMM3 KI= 30.053248657741 HA= 296.167991486385 XC= -23.853554751361 LO= -619.113329088274 NL= 17.373087900041 EW= 220.767437110066 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3104 74 1 25 ---- TOTAL ENERGY FOR 3104 -TH ITER= -78.605119404985 edel = -0.719582D-06 : SOLVER = SUBMAT + RMM3 KI= 30.053239234338 HA= 296.172755606709 XC= -23.853549344524 LO= -619.118128646248 NL= 17.373126634675 EW= 220.767437110066 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3105 74 1 26 ---- TOTAL ENERGY FOR 3105 -TH ITER= -78.605120080162 edel = -0.675177D-06 : SOLVER = SUBMAT + RMM3 KI= 30.053254907800 HA= 296.185792539139 XC= -23.853551097711 LO= -619.131202659936 NL= 17.373149120481 EW= 220.767437110066 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3106 74 1 27 ---- TOTAL ENERGY FOR 3106 -TH ITER= -78.605120113996 edel = -0.338339D-07 : SOLVER = SUBMAT + RMM3 KI= 30.053294272114 HA= 296.190774145333 XC= -23.853565039961 LO= -619.136217268526 NL= 17.373156666978 EW= 220.767437110066 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3107 74 1 28 ---- TOTAL ENERGY FOR 3107 -TH ITER= -78.605120159821 edel = -0.458255D-07 : SOLVER = SUBMAT + RMM3 KI= 30.053215771810 HA= 296.187364547526 XC= -23.853533080222 LO= -619.132733900185 NL= 17.373129391184 EW= 220.767437110066 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3108 74 1 29 ---- TOTAL ENERGY FOR 3108 -TH ITER= -78.605120149725 edel = 0.100960D-07 : SOLVER = SUBMAT + RMM3 KI= 30.053240443103 HA= 296.190684754219 XC= -23.853541517544 LO= -619.136088793266 NL= 17.373147853697 EW= 220.767437110066 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3109 74 1 30 ---- TOTAL ENERGY FOR 3109 -TH ITER= -78.605120183391 edel = -0.336656D-07 : SOLVER = SUBMAT + RMM3 KI= 30.053250110437 HA= 296.188862961388 XC= -23.853544573889 LO= -619.134280154886 NL= 17.373154363494 EW= 220.767437110066 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 3109) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 19.64 8 1 2 8 m_XC_cal_potential 0.03200 19.05 2 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 16.07 36 3 4 11 betar_dot_Psi 0.02700 16.07 10 4 5 16 evolve_WFs_in_subspace 0.01500 8.93 2 5 6 10 modified_gram_schmidt 0.01000 5.95 2 6 7 22 m_CD_softpart 0.00700 4.17 1 7 8 12 energy_eigen_values 0.00400 2.38 2 8 9 25 m_CD_mix_pulay 0.00200 1.19 1 9 10 23 m_CD_hardpart 0.00100 0.60 1 10 Total cputime of ( 3109 )-th iteration 0.16800 / 672.916 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3110 74 1 31 ---- TOTAL ENERGY FOR 3110 -TH ITER= -78.605120193177 edel = -0.978659D-08 : SOLVER = SUBMAT + RMM3 KI= 30.053237622499 HA= 296.187757973589 XC= -23.853539248978 LO= -619.133159845559 NL= 17.373146195205 EW= 220.767437110066 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 3110) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03600 22.22 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03300 20.37 36 2 3 8 m_XC_cal_potential 0.02400 14.81 2 3 4 11 betar_dot_Psi 0.02400 14.81 10 4 5 16 evolve_WFs_in_subspace 0.01600 9.88 2 5 6 10 modified_gram_schmidt 0.01100 6.79 2 6 7 22 m_CD_softpart 0.00700 4.32 1 7 8 12 energy_eigen_values 0.00600 3.70 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 10 25 m_CD_mix_pulay 0.00100 0.62 1 10 Total cputime of ( 3110 )-th iteration 0.16200 / 673.078 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3111 74 1 32 ---- TOTAL ENERGY FOR 3111 -TH ITER= -78.605120196478 edel = -0.330057D-08 : SOLVER = SUBMAT + RMM3 KI= 30.053226639799 HA= 296.187328943981 XC= -23.853535110277 LO= -619.132717866287 NL= 17.373140086241 EW= 220.767437110066 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3112 74 1 33 ---- TOTAL ENERGY FOR 3112 -TH ITER= -78.605120197600 edel = -0.112145D-08 : SOLVER = SUBMAT + RMM3 KI= 30.053219510935 HA= 296.187002698900 XC= -23.853532748198 LO= -619.132384639362 NL= 17.373137870060 EW= 220.767437110066 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1121D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 3112 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.321625 5.386683 12.056659 -0.000202 0.000000 0.001004 0.001025 !forc 2 11 9.868447 1.795561 34.313963 0.000202 0.000000 -0.001004 0.001025 !forc 3 2 8.439423 5.386683 10.640122 -0.000264 0.000000 0.000737 0.000782 !forc 4 12 5.750648 1.795561 35.730499 0.000264 0.000000 -0.000737 0.000782 !forc 5 3 3.830244 1.795561 9.313844 -0.000092 0.000000 0.000669 0.000675 !forc 6 13 10.359828 5.386683 37.056778 0.000092 0.000000 -0.000669 0.000675 !forc 7 5 0.078948 1.795561 6.861414 0.000055 0.000000 0.000559 0.000562 !forc 8 15 -0.145309 5.386683 39.528914 -0.000055 0.000000 -0.000559 0.000562 !forc 9 14 3.687811 5.386683 37.234525 0.000052 0.000000 -0.000555 0.000557 !forc 10 4 10.502260 1.795561 9.136097 -0.000052 0.000000 0.000555 0.000557 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 41071 newldg = 13643 Ewald sum = 0.220580944212D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 3112) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03700 18.14 8 1 2 8 m_XC_cal_potential 0.03500 17.16 3 2 3 13 m_ES_WF_in_Rspace(1) 0.03200 15.69 42 3 4 11 betar_dot_Psi 0.02600 12.75 12 4 5 26 m_Force_term_drv_of_flmt 0.01600 7.84 1 5 6 10 modified_gram_schmidt 0.01500 7.35 4 6 7 16 evolve_WFs_in_subspace 0.01400 6.86 2 7 8 12 energy_eigen_values 0.01100 5.39 4 8 9 22 m_CD_softpart 0.00700 3.43 1 9 10 25 m_CD_mix_pulay 0.00100 0.49 1 10 Total cputime of ( 3112 )-th iteration 0.20400 / 673.441 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3113 74 2 1 ---- TOTAL ENERGY FOR 3113 -TH ITER= -78.605141683935 edel = -0.214863D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.049967828768 HA= 296.003671463357 XC= -23.852206763286 LO= -618.759562737218 NL= 17.372044312213 EW= 220.580944212229 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 3113) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06100 23.64 6 1 2 17 decide_correction_vector 0.05400 20.93 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.28 54 3 4 20 prepare_Hloc_phi 0.03900 15.12 6 4 5 15 m_ES_Vnonlocal_W 0.03800 14.73 8 5 6 11 betar_dot_Psi 0.02700 10.47 10 6 7 8 m_XC_cal_potential 0.02300 8.91 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.43 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00800 3.10 6 9 10 22 m_CD_softpart 0.00800 3.10 1 10 Total cputime of ( 3113 )-th iteration 0.25800 / 673.699 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3114 74 2 2 ---- TOTAL ENERGY FOR 3114 -TH ITER= -78.605141771916 edel = -0.879809D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.049865815518 HA= 295.994984679686 XC= -23.852172542172 LO= -618.750934594226 NL= 17.372170657048 EW= 220.580944212229 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 3114) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06500 23.81 6 1 2 17 decide_correction_vector 0.05600 20.51 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 16.12 54 3 4 20 prepare_Hloc_phi 0.03800 13.92 6 4 5 15 m_ES_Vnonlocal_W 0.03600 13.19 8 5 6 8 m_XC_cal_potential 0.03500 12.82 2 6 7 11 betar_dot_Psi 0.02700 9.89 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.49 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00900 3.30 6 9 10 22 m_CD_softpart 0.00900 3.30 1 10 Total cputime of ( 3114 )-th iteration 0.27300 / 673.972 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3115 74 2 3 ---- TOTAL ENERGY FOR 3115 -TH ITER= -78.605141837131 edel = -0.652148D-07 : SOLVER = SUBMAT + RMM3 KI= 30.049913152273 HA= 295.996568262682 XC= -23.852192055908 LO= -618.752589919550 NL= 17.372214511143 EW= 220.580944212229 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 8 Subroutines ( 3115) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03200 20.25 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02800 17.72 36 2 3 11 betar_dot_Psi 0.02600 16.46 10 3 4 8 m_XC_cal_potential 0.02400 15.19 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.49 2 5 6 10 modified_gram_schmidt 0.01100 6.96 2 6 7 22 m_CD_softpart 0.00700 4.43 1 7 8 12 energy_eigen_values 0.00500 3.16 2 8 Total cputime of ( 3115 )-th iteration 0.15800 / 674.130 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3116 74 2 4 ---- TOTAL ENERGY FOR 3116 -TH ITER= -78.605141891732 edel = -0.546014D-07 : SOLVER = SUBMAT + RMM3 KI= 30.049966009823 HA= 295.998908198651 XC= -23.852210372627 LO= -618.754990628451 NL= 17.372240688643 EW= 220.580944212229 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 3116) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 19.41 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02900 17.06 36 2 3 11 betar_dot_Psi 0.02500 14.71 10 3 4 10 modified_gram_schmidt 0.02300 13.53 2 4 5 8 m_XC_cal_potential 0.02300 13.53 2 5 6 16 evolve_WFs_in_subspace 0.01500 8.82 2 6 7 22 m_CD_softpart 0.00700 4.12 1 7 8 12 energy_eigen_values 0.00500 2.94 2 8 9 23 m_CD_hardpart 0.00100 0.59 1 9 10 25 m_CD_mix_pulay 0.00100 0.59 1 10 Total cputime of ( 3116 )-th iteration 0.17000 / 674.300 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3117 74 2 5 ---- TOTAL ENERGY FOR 3117 -TH ITER= -78.605141922782 edel = -0.310498D-07 : SOLVER = SUBMAT + RMM3 KI= 30.050043026509 HA= 296.003205943711 XC= -23.852238265785 LO= -618.759396608733 NL= 17.372299769287 EW= 220.580944212229 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 3117) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03500 22.15 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02900 18.35 36 2 3 11 betar_dot_Psi 0.02500 15.82 10 3 4 8 m_XC_cal_potential 0.02400 15.19 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.86 2 5 6 10 modified_gram_schmidt 0.01200 7.59 2 6 7 22 m_CD_softpart 0.00600 3.80 1 7 8 12 energy_eigen_values 0.00500 3.16 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 3117 )-th iteration 0.15800 / 674.458 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3118 74 2 6 ---- TOTAL ENERGY FOR 3118 -TH ITER= -78.605141924525 edel = -0.174315D-08 : SOLVER = SUBMAT + RMM3 KI= 30.050043022140 HA= 296.003131036972 XC= -23.852237566705 LO= -618.759323803396 NL= 17.372301174235 EW= 220.580944212229 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1743D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.960306442173D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 3118 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.320918 5.386683 12.060174 -0.000208 0.000000 0.000938 0.000960 !forc 2 11 9.869154 1.795561 34.310447 0.000208 0.000000 -0.000938 0.000960 !forc 3 2 8.438500 5.386683 10.642701 -0.000209 0.000000 0.000686 0.000717 !forc 4 12 5.751571 1.795561 35.727921 0.000209 0.000000 -0.000686 0.000717 !forc 5 3 3.829920 1.795561 9.316185 -0.000037 0.000000 0.000693 0.000694 !forc 6 13 10.360151 5.386683 37.054437 0.000037 0.000000 -0.000693 0.000694 !forc 7 4 10.502079 1.795561 9.138038 -0.000095 0.000000 0.000570 0.000578 !forc 8 14 3.687993 5.386683 37.232584 0.000095 0.000000 -0.000570 0.000578 !forc 9 6 7.008681 1.795561 6.192985 -0.000024 0.000000 0.000485 0.000486 !forc 10 16 7.181390 5.386683 40.177637 0.000024 0.000000 -0.000485 0.000486 STRESS TENSOR KI 0.0041868676 0.0000000000 0.0000070179 0.0000000000 0.0042102845 0.0000000000 0.0000070179 0.0000000000 0.0042553796 STRESS TENSOR G1 -0.0004156522 -0.0000000000 -0.0000044399 -0.0000000000 -0.0004140152 0.0000000000 -0.0000044399 0.0000000000 -0.0004253057 STRESS TENSOR G2 0.0002945823 0.0000000000 0.0000029489 0.0000000000 0.0002945073 -0.0000000000 0.0000029489 -0.0000000000 0.0003003797 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014173528 -0.0000000000 0.0000000000 -0.0000000000 -0.0014173528 0.0000000000 0.0000000000 0.0000000000 -0.0014173528 STRESS TENSOR XC -0.0015384227 -0.0000000000 -0.0000014910 -0.0000000000 -0.0015368607 0.0000000000 -0.0000014910 0.0000000000 -0.0015422788 STRESS TENSOR LO -0.1258616158 -0.0000000000 0.0010449342 -0.0000000000 -0.1277995214 0.0000000000 0.0010449342 0.0000000000 0.1215116597 STRESS TENSOR HA 0.0608127026 0.0000000000 -0.0003413187 0.0000000000 0.0616205263 -0.0000000000 -0.0003413187 -0.0000000000 -0.0601172975 STRESS TENSOR NL 0.0051283234 0.0000000000 -0.0000526404 0.0000000000 0.0051337462 0.0000000000 -0.0000526404 0.0000000000 0.0051007281 STRESS TENSOR EW 0.0572702381 0.0000000000 -0.0006588008 0.0000000000 0.0583791004 -0.0000000000 -0.0006588008 -0.0000000000 -0.0692116778 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000019068 0.0000000000 -0.0000022987 0.0000000000 0.0000072753 0.0000000000 -0.0000022987 0.0000000000 -0.0000034866 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000019068 0.0000000000 -0.0000022987 0.0000000000 0.0000072753 0.0000000000 -0.0000022987 0.0000000000 -0.0000034866 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.32091781 5.38668347 12.06017446 0.3042962 0.7500000 0.2601010 !ion 2 8.43850013 5.38668347 10.64270079 0.5929773 0.7500000 0.2296683 !ion 3 3.82992050 1.79556116 9.31618532 0.2695804 0.2500000 0.2009362 !ion 4 10.50207896 1.79556116 9.13803794 0.7375738 0.2500000 0.1972948 !ion 5 0.07914086 1.79556116 6.86336970 0.0062399 0.2500000 0.1479509 !ion 6 7.00868110 1.79556116 6.19298471 0.4922377 0.2500000 0.1337064 !ion 7 0.00745485 5.38668347 4.20677574 0.0009450 0.7500000 0.0906826 !ion 8 7.14648065 5.38668347 3.60956248 0.5016443 0.7500000 0.0780216 !ion 9 3.38056837 5.38668347 1.29683193 0.2372564 0.7500000 0.0280556 !ion 10 10.89547887 5.38668347 1.28675424 0.7643806 0.7500000 0.0280622 !ion 11 9.86915372 1.79556116 34.31044748 0.6957038 0.2500000 0.7398990 !ion 12 5.75157141 1.79556116 35.72792115 0.4070227 0.2500000 0.7703317 !ion 13 10.36015104 5.38668347 37.05443661 0.7304196 0.7500000 0.7990638 !ion 14 3.68799258 5.38668347 37.23258400 0.2624262 0.7500000 0.8027052 !ion 15 -0.14550250 5.38668347 39.52695793 -0.0062399 0.7500000 0.8520491 !ion 16 7.18139044 5.38668347 40.17763723 0.5077623 0.7500000 0.8662936 !ion 17 -0.07381649 1.79556116 42.18355189 -0.0009450 0.2500000 0.9093174 !ion 18 7.04359089 1.79556116 42.76105946 0.4983557 0.2500000 0.9219784 !ion 19 10.80950317 1.79556116 45.07379001 0.7627436 0.2500000 0.9719444 !ion 20 3.29459267 1.79556116 45.08386770 0.2356194 0.2500000 0.9719378 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05417791 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.003695 0.014640 0.021566 0.068768 0.080039 0.096650 ik = 2 0.027513 0.040530 0.047147 0.096874 0.098343 0.128180 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.03700 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 36 3 4 11 betar_dot_Psi 0.02400 10 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01400 2 6 7 10 modified_gram_schmidt 0.01000 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00500 2 9 10 23 m_CD_hardpart 0.00100 1 10 11 30 m_CD_wd_chgq 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.304296 0.750000 0.260101 4.3209 5.3867 12.0602 1 1 1 !** 2 0.592977 0.750000 0.229668 8.4385 5.3867 10.6427 1 1 1 !** 3 0.269580 0.250000 0.200936 3.8299 1.7956 9.3162 1 1 1 !** 4 0.737574 0.250000 0.197295 10.5021 1.7956 9.1380 1 1 1 !** 5 0.006240 0.250000 0.147951 0.0791 1.7956 6.8634 1 1 1 !** 6 0.492238 0.250000 0.133706 7.0087 1.7956 6.1930 1 1 1 !** 7 0.000945 0.750000 0.090683 0.0075 5.3867 4.2068 1 1 1 !** 8 0.501644 0.750000 0.078022 7.1465 5.3867 3.6096 1 1 1 !** 9 0.237256 0.750000 0.028056 3.3806 5.3867 1.2968 1 1 1 !** 10 0.764381 0.750000 0.028062 10.8955 5.3867 1.2868 1 1 1 !** 11 0.695704 0.250000 0.739899 9.8692 1.7956 34.3104 1 1 1 !** 12 0.407023 0.250000 0.770332 5.7516 1.7956 35.7279 1 1 1 !** 13 0.730420 0.750000 0.799064 10.3602 5.3867 37.0544 1 1 1 !** 14 0.262426 0.750000 0.802705 3.6880 5.3867 37.2326 1 1 1 !** 15 -0.006240 0.750000 0.852049 -0.1455 5.3867 39.5270 1 1 1 !** 16 0.507762 0.750000 0.866294 7.1814 5.3867 40.1776 1 1 1 !** 17 -0.000945 0.250000 0.909317 -0.0738 1.7956 42.1836 1 1 1 !** 18 0.498356 0.250000 0.921978 7.0436 1.7956 42.7611 1 1 1 !** 19 0.762744 0.250000 0.971944 10.8095 1.7956 45.0738 1 1 1 !** 20 0.235619 0.250000 0.971938 3.2946 1.7956 45.0839 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2564331762 -0.0000000000 -0.0197056862 b_vector -0.0000000000 7.1822446212 -0.0000000000 c_vector -0.0663616395 0.0000000000 46.3903276256 -- stress tensor obtained from iteration_unit_cell 74 -- -0.0000019068 0.0000000000 -0.0000022987 0.0000000000 0.0000072753 0.0000000000 -0.0000022987 0.0000000000 -0.0000034866 -- current cps and pos -- 4.3209178135 5.3866834659 12.0601744616 0.3042962071 0.7500000000 0.2601010048 8.4385001304 5.3866834659 10.6427007857 0.5929773028 0.7500000000 0.2296682597 3.8299204953 1.7955611553 9.3161853247 0.2695803996 0.2500000000 0.2009362311 10.5020789591 1.7955611553 9.1380379400 0.7375738123 0.2500000000 0.1972948415 0.0791408596 1.7955611553 6.8633697001 0.0062399287 0.2500000000 0.1479509418 7.0086810972 1.7955611553 6.1929847063 0.4922377139 0.2500000000 0.1337064191 0.0074548543 5.3866834659 4.2067757354 0.0009450259 0.7500000000 0.0906825749 7.1464806504 5.3866834659 3.6095624761 0.5016442895 0.7500000000 0.0780216029 3.3805683652 5.3866834659 1.2968319257 0.2372564117 0.7500000000 0.0280555731 10.8954788707 5.3866834659 1.2867542390 0.7643806128 0.7500000000 0.0280622481 9.8691537233 1.7955611553 34.3104474779 0.6957037929 0.2500000000 0.7398989952 5.7515714063 1.7955611553 35.7279211537 0.4070226972 0.2500000000 0.7703317403 10.3601510415 5.3866834659 37.0544366148 0.7304196004 0.7500000000 0.7990637689 3.6879925776 5.3866834659 37.2325839995 0.2624261877 0.7500000000 0.8027051585 -0.1455024991 5.3866834659 39.5269579255 -0.0062399287 0.7500000000 0.8520490582 7.1813904396 5.3866834659 40.1776372331 0.5077622861 0.7500000000 0.8662935809 -0.0738164938 1.7955611553 42.1835518902 -0.0009450259 0.2500000000 0.9093174251 7.0435908863 1.7955611553 42.7610594633 0.4983557105 0.2500000000 0.9219783971 10.8095031715 1.7955611553 45.0737900138 0.7627435883 0.2500000000 0.9719444269 3.2945926660 1.7955611553 45.0838677004 0.2356193872 0.2500000000 0.9719377519 -- max. stress : 0.0000072753 -- -- force acting on the unit cell -- a_vector -0.0000271385 -0.0000000000 -0.0000327027 b_vector 0.0000000000 0.0000522531 0.0000000000 c_vector -0.0001065114 0.0000000000 -0.0001615905 !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0008295482 -0.0000000000 0.0009095328 b_vector -0.0000000000 -0.0011004313 0.0000000000 c_vector 0.0029516856 0.0000000000 -0.0054545230 max: 0.0054545230 -- new lattice -- a_vector 14.2572627244 -0.0000000000 -0.0187961533 b_vector -0.0000000000 7.1811441899 -0.0000000000 c_vector -0.0634099539 0.0000000000 46.3848731026 -- new cps and pos -- 4.3219379782 5.3858581424 12.0590325021 0.3042962071 0.7500000000 0.2601010048 8.4396699421 5.3858581424 10.6419873873 0.5929773028 0.7500000000 0.2296682597 3.8307372258 1.7952860475 9.3153345056 0.2695803996 0.2500000000 0.2009362311 10.5032731645 1.7952860475 9.1376326383 0.7375738123 0.2500000000 0.1972948415 0.0795827406 1.7952860475 6.8625683737 0.0062399287 0.2500000000 0.1479509418 7.0094840914 1.7952860475 6.1927031080 0.4922377139 0.2500000000 0.1337064191 0.0077233047 5.3858581424 4.2062819647 0.0009450259 0.7500000000 0.0906825749 7.1471270838 5.3858581424 3.6095931675 0.5016442895 0.7500000000 0.0780216029 3.3808479921 5.3858581424 1.2968946884 0.2372564117 0.7500000000 0.0280555731 10.8961957922 5.3858581424 1.2872964021 0.7643806128 0.7500000000 0.0280622481 9.8719147923 1.7952860475 34.3070444472 0.6957037929 0.2500000000 0.7398989952 5.7541828284 1.7952860475 35.7240895620 0.4070226972 0.2500000000 0.7703317403 10.3631155447 5.3858581424 37.0507424437 0.7304196004 0.7500000000 0.7990637689 3.6905796060 5.3858581424 37.2284443110 0.2624261877 0.7500000000 0.8027051585 -0.1429926945 5.3858581424 39.5223047289 -0.0062399287 0.7500000000 0.8520490582 7.1843686792 5.3858581424 40.1733738413 0.5077622861 0.7500000000 0.8662935809 -0.0711332586 1.7952860475 42.1785911379 -0.0009450259 0.2500000000 0.9093174251 7.0467256867 1.7952860475 42.7564837819 0.4983557105 0.2500000000 0.9219783971 10.8130047785 1.7952860475 45.0691822609 0.7627435883 0.2500000000 0.9719444269 3.2976569783 1.7952860475 45.0787805472 0.2356193872 0.2500000000 0.9719377519 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4407 0.0000 0.0002 14.2573 -0.0000 -0.0634 0.0000 0.8750 0.0000 -0.0000 7.1811 0.0000 0.0006 -0.0000 0.1355 -0.0188 -0.0000 46.3849 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.25728 a2= 7.18114 a3= 46.38492 a.u. a = 90.00000 b = 90.15386 g = 90.00000 deg. axis angle 18.93582 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4407 0.0000 0.0002 14.2573 -0.0000 -0.0634 0.0000 0.8750 0.0000 -0.0000 7.1811 0.0000 0.0006 -0.0000 0.1355 -0.0188 -0.0000 46.3849 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.321937978 5.385858142 12.059032502 0.000000000 2 8.439669942 5.385858142 10.641987387 0.000000000 3 3.830737226 1.795286047 9.315334506 0.000000000 4 10.503273165 1.795286047 9.137632638 0.000000000 5 0.079582741 1.795286047 6.862568374 0.000000000 6 7.009484091 1.795286047 6.192703108 0.000000000 7 0.007723305 5.385858142 4.206281965 0.000000000 8 7.147127084 5.385858142 3.609593167 0.000000000 9 3.380847992 5.385858142 1.296894688 0.000000000 10 10.896195792 5.385858142 1.287296402 0.000000000 11 9.871914792 1.795286047 34.307044447 0.000000000 12 5.754182828 1.795286047 35.724089562 0.000000000 13 10.363115545 5.385858142 37.050742444 0.000000000 14 3.690579606 5.385858142 37.228444311 0.000000000 15 -0.142992695 5.385858142 39.522304729 0.000000000 16 7.184368679 5.385858142 40.173373841 0.000000000 17 -0.071133259 1.795286047 42.178591138 0.000000000 18 7.046725687 1.795286047 42.756483782 0.000000000 19 10.813004778 1.795286047 45.069182261 0.000000000 20 3.297656978 1.795286047 45.078780547 0.000000000 === Symmetrized internal coordinates === 1 0.304296207 0.750000000 0.260101005 2 0.592977303 0.750000000 0.229668260 3 0.269580400 0.250000000 0.200936231 4 0.737573812 0.250000000 0.197294842 5 0.006239929 0.250000000 0.147950942 6 0.492237714 0.250000000 0.133706419 7 0.000945026 0.750000000 0.090682575 8 0.501644290 0.750000000 0.078021603 9 0.237256412 0.750000000 0.028055573 10 0.764380613 0.750000000 0.028062248 11 0.695703793 0.250000000 0.739898995 12 0.407022697 0.250000000 0.770331740 13 0.730419600 0.750000000 0.799063769 14 0.262426188 0.750000000 0.802705158 15 -0.006239929 0.750000000 0.852049058 16 0.507762286 0.750000000 0.866293581 17 -0.000945026 0.250000000 0.909317425 18 0.498355710 0.250000000 0.921978397 19 0.762743588 0.250000000 0.971944427 20 0.235619387 0.250000000 0.971937752 === Lattice parameters === a ,b ,c = 14.25727511 7.18114419 46.38491644 Bohr alpha,beta,gamma = 90.00000000 90.15386176 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 3.5906 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 3.5906 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 -0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 60 KNXP,KNYP,KNZP = 19 10 60 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 60 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5159 41051 41051 !pwBS kgp_reduced = 41051 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 41051 !kgp = 41051 !kgp_reduced = 41051 !|| ista_kngp, iend_kngp = 1, 2053, mp_kngp = 2053, kngp = 41051 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 629 n_rGpv = 19 10 60 mmdim = 38 20 120 !pwBS: g_list size = 38 20 120 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 106780288 89740928 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 72252864 89539264 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1101 -0.3281 0.0676 -0.2500 -0.3750 0.5000 0.5000 2 -0.1101 -0.1094 0.0676 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5163 5163 6421 !# JJT(=sum(iba)) = 10279 MEAN GRV = 3.99987972 !# pwbs kg_gamma = 0 ! iba( 1) = 5116, nbase( 5116, 1) = 6421 ! iba( 2) = 5163, nbase( 5163, 2) = 5809 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2053, mp_kgpm = 2053, kgpm = 41051 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5116 <> !|| ik = 2 iba( 2) = 5163 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002010501440 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2010501440D-02 alf = 2.166667 aamin = 13.000000 ! kg = 41051 newldg = 13635 Ewald sum = 0.220569351242D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 14 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.87500 1 1 2 8 m_XC_cal_potential 0.08700 4 2 3 15 m_ES_Vnonlocal_W 0.03700 8 3 4 13 m_ES_WF_in_Rspace(1) 0.03400 42 4 5 11 betar_dot_Psi 0.03000 12 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 16 evolve_WFs_in_subspace 0.01400 2 8 9 10 modified_gram_schmidt 0.01200 4 9 10 12 energy_eigen_values 0.01100 4 10 11 4 m_PP_local_part 0.01000 1 11 12 22 m_CD_softpart 0.00700 1 12 13 23 m_CD_hardpart 0.00100 1 13 14 30 m_CD_wd_chgq 0.00100 1 14 <> ---- iteration(total, unitcell, ionic, elelctronic) = 3119 75 1 1 ---- TOTAL ENERGY FOR 3119 -TH ITER= -47.869216209454 edel = 0.307359D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.442848126134 HA= 222.628734388697 XC= -21.904162231182 LO= -537.848732383276 NL= 17.242744648371 EW= 220.569351241803 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1524, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 3119) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06400 24.62 6 1 2 17 decide_correction_vector 0.05700 21.92 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04000 15.38 54 3 4 20 prepare_Hloc_phi 0.03700 14.23 6 4 5 15 m_ES_Vnonlocal_W 0.03400 13.08 8 5 6 11 betar_dot_Psi 0.02700 10.38 10 6 7 8 m_XC_cal_potential 0.02300 8.85 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.77 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.23 6 9 10 22 m_CD_softpart 0.00800 3.08 1 10 Total cputime of ( 3119 )-th iteration 0.26000 / 675.951 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3120 75 1 2 ---- TOTAL ENERGY FOR 3120 -TH ITER= -76.037906697444 edel = -0.281687D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.806900157628 HA= 316.314291657121 XC= -24.299462504870 LO= -642.249663839108 NL= 20.820676589982 EW= 220.569351241803 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 215, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3121 75 1 3 ---- TOTAL ENERGY FOR 3121 -TH ITER= -77.689105811866 edel = -0.165120D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.683678485657 HA= 314.624203827787 XC= -24.384404937435 LO= -639.835651540057 NL= 19.653717110378 EW= 220.569351241803 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3122 75 1 4 ---- TOTAL ENERGY FOR 3122 -TH ITER= -78.143945297712 edel = -0.454839D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.216232803790 HA= 311.341072434029 XC= -24.274922216697 LO= -635.903746649055 NL= 18.908067088418 EW= 220.569351241803 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3123 75 1 5 ---- TOTAL ENERGY FOR 3123 -TH ITER= -78.434082954798 edel = -0.290138D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.351525433399 HA= 306.370216729888 XC= -23.968638554863 LO= -629.430209104680 NL= 17.673671299656 EW= 220.569351241803 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3124 75 1 6 ---- TOTAL ENERGY FOR 3124 -TH ITER= -78.469725796065 edel = -0.356428D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.337698712611 HA= 305.507303215881 XC= -23.962217111799 LO= -628.532800220579 NL= 17.610938366018 EW= 220.569351241803 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3125 75 1 7 ---- TOTAL ENERGY FOR 3125 -TH ITER= -78.514226148423 edel = -0.445004D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.314299584663 HA= 303.855932529118 XC= -23.953292818352 LO= -626.785429490597 NL= 17.484912804942 EW= 220.569351241803 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3126 75 1 8 ---- TOTAL ENERGY FOR 3126 -TH ITER= -78.521203382907 edel = -0.697723D-02 : SOLVER = SUBMAT + PKOSUGI KI= 30.307601584586 HA= 303.558908601009 XC= -23.950221959782 LO= -626.480356796251 NL= 17.473513945728 EW= 220.569351241803 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3127 75 1 9 ---- TOTAL ENERGY FOR 3127 -TH ITER= -78.526619446215 edel = -0.541606D-02 : SOLVER = SUBMAT + RMM3 KI= 30.284246108340 HA= 303.388153134591 XC= -23.940883781931 LO= -626.306131255260 NL= 17.478645106242 EW= 220.569351241803 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 298, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 3127) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 20.62 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03000 18.75 36 2 3 8 m_XC_cal_potential 0.02400 15.00 2 3 4 11 betar_dot_Psi 0.02400 15.00 10 4 5 16 evolve_WFs_in_subspace 0.01400 8.75 2 5 6 10 modified_gram_schmidt 0.01200 7.50 2 6 7 22 m_CD_softpart 0.00700 4.38 1 7 8 12 energy_eigen_values 0.00500 3.12 2 8 9 25 m_CD_mix_pulay 0.00100 0.62 1 9 Total cputime of ( 3127 )-th iteration 0.16000 / 677.935 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3128 75 1 10 ---- TOTAL ENERGY FOR 3128 -TH ITER= -78.544928110753 edel = -0.183087D-01 : SOLVER = SUBMAT + RMM3 KI= 30.183773340897 HA= 301.815366054185 XC= -23.902870269995 LO= -624.640408984399 NL= 17.429860506756 EW= 220.569351241803 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2138, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3129 75 1 11 ---- TOTAL ENERGY FOR 3129 -TH ITER= -78.579183952810 edel = -0.342558D-01 : SOLVER = SUBMAT + RMM3 KI= 30.127807246687 HA= 299.542688777814 XC= -23.882896399063 LO= -622.340513188563 NL= 17.404378368512 EW= 220.569351241803 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3510, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3130 75 1 12 ---- TOTAL ENERGY FOR 3130 -TH ITER= -78.600655170209 edel = -0.214712D-01 : SOLVER = SUBMAT + RMM3 KI= 30.101421271395 HA= 297.264087843965 XC= -23.873466056203 LO= -620.056534246286 NL= 17.394484775117 EW= 220.569351241803 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4221, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3131 75 1 13 ---- TOTAL ENERGY FOR 3131 -TH ITER= -78.598816222160 edel = 0.183895D-02 : SOLVER = SUBMAT + RMM3 KI= 30.114233216030 HA= 295.943749447889 XC= -23.876349050259 LO= -618.757396948944 NL= 17.407595871321 EW= 220.569351241803 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4207, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3132 75 1 14 ---- TOTAL ENERGY FOR 3132 -TH ITER= -78.593998357567 edel = 0.481786D-02 : SOLVER = SUBMAT + RMM3 KI= 30.092566387920 HA= 295.081327865697 XC= -23.868345545766 LO= -617.859222659079 NL= 17.390324351859 EW= 220.569351241803 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2930, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3133 75 1 15 ---- TOTAL ENERGY FOR 3133 -TH ITER= -78.603667627739 edel = -0.966927D-02 : SOLVER = SUBMAT + RMM3 KI= 30.090755667933 HA= 296.137771320158 XC= -23.867070333014 LO= -618.930751974893 NL= 17.396276450275 EW= 220.569351241803 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2711, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3134 75 1 16 ---- TOTAL ENERGY FOR 3134 -TH ITER= -78.604736633517 edel = -0.106901D-02 : SOLVER = SUBMAT + RMM3 KI= 30.066831850759 HA= 296.350406353326 XC= -23.858051409989 LO= -619.109121381340 NL= 17.375846711925 EW= 220.569351241803 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 840, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3135 75 1 17 ---- TOTAL ENERGY FOR 3135 -TH ITER= -78.604604691146 edel = 0.131942D-03 : SOLVER = SUBMAT + RMM3 KI= 30.064456676444 HA= 296.503468905452 XC= -23.858026830242 LO= -619.262388889239 NL= 17.378534204635 EW= 220.569351241803 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3136 75 1 18 ---- TOTAL ENERGY FOR 3136 -TH ITER= -78.604160462109 edel = 0.444229D-03 : SOLVER = SUBMAT + RMM3 KI= 30.055133904341 HA= 296.531853800443 XC= -23.854384193899 LO= -619.279269316697 NL= 17.373154101901 EW= 220.569351241803 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 3136) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03200 18.82 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02900 17.06 36 2 3 16 evolve_WFs_in_subspace 0.02500 14.71 2 3 4 11 betar_dot_Psi 0.02500 14.71 10 4 5 8 m_XC_cal_potential 0.02400 14.12 2 5 6 10 modified_gram_schmidt 0.01200 7.06 2 6 7 22 m_CD_softpart 0.00700 4.12 1 7 8 12 energy_eigen_values 0.00500 2.94 2 8 9 23 m_CD_hardpart 0.00100 0.59 1 9 10 25 m_CD_mix_pulay 0.00100 0.59 1 10 Total cputime of ( 3136 )-th iteration 0.17000 / 679.385 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3137 75 1 19 ---- TOTAL ENERGY FOR 3137 -TH ITER= -78.604793011993 edel = -0.632550D-03 : SOLVER = SUBMAT + RMM3 KI= 30.056453439683 HA= 296.324608107629 XC= -23.854674621317 LO= -619.075535367650 NL= 17.375004187860 EW= 220.569351241803 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 3137) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03200 20.00 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02900 18.13 36 2 3 11 betar_dot_Psi 0.02600 16.25 10 3 4 8 m_XC_cal_potential 0.02400 15.00 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.38 2 5 6 10 modified_gram_schmidt 0.01300 8.12 2 6 7 22 m_CD_softpart 0.00700 4.38 1 7 8 12 energy_eigen_values 0.00500 3.12 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 10 25 m_CD_mix_pulay 0.00100 0.62 1 10 Total cputime of ( 3137 )-th iteration 0.16000 / 679.545 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3138 75 1 20 ---- TOTAL ENERGY FOR 3138 -TH ITER= -78.605026148571 edel = -0.233137D-03 : SOLVER = SUBMAT + RMM3 KI= 30.055556814619 HA= 296.183522160182 XC= -23.854410711604 LO= -618.933091932094 NL= 17.374046278523 EW= 220.569351241803 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3139 75 1 21 ---- TOTAL ENERGY FOR 3139 -TH ITER= -78.605102412323 edel = -0.762638D-04 : SOLVER = SUBMAT + RMM3 KI= 30.054867881991 HA= 296.007761344180 XC= -23.854159515925 LO= -618.756777431007 NL= 17.373854066636 EW= 220.569351241803 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3140 75 1 22 ---- TOTAL ENERGY FOR 3140 -TH ITER= -78.605099700847 edel = 0.271148D-05 : SOLVER = SUBMAT + RMM3 KI= 30.053252204524 HA= 295.940121410421 XC= -23.853526624800 LO= -618.687287095241 NL= 17.372989162447 EW= 220.569351241803 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3141 75 1 23 ---- TOTAL ENERGY FOR 3141 -TH ITER= -78.605101123407 edel = -0.142256D-05 : SOLVER = SUBMAT + RMM3 KI= 30.053279569415 HA= 295.942872333019 XC= -23.853555529096 LO= -618.690151931369 NL= 17.373103192821 EW= 220.569351241803 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3142 75 1 24 ---- TOTAL ENERGY FOR 3142 -TH ITER= -78.605107070615 edel = -0.594721D-05 : SOLVER = SUBMAT + RMM3 KI= 30.052919856867 HA= 295.957062373769 XC= -23.853412288801 LO= -618.703994619854 NL= 17.372966365601 EW= 220.569351241803 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3143 75 1 25 ---- TOTAL ENERGY FOR 3143 -TH ITER= -78.605112199036 edel = -0.512842D-05 : SOLVER = SUBMAT + RMM3 KI= 30.052720884385 HA= 295.985755073474 XC= -23.853347270525 LO= -618.732552883249 NL= 17.372960755076 EW= 220.569351241803 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3144 75 1 26 ---- TOTAL ENERGY FOR 3144 -TH ITER= -78.605112577318 edel = -0.378282D-06 : SOLVER = SUBMAT + RMM3 KI= 30.052671649769 HA= 295.991644355594 XC= -23.853326832722 LO= -618.738450090272 NL= 17.372997098510 EW= 220.569351241803 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3145 75 1 27 ---- TOTAL ENERGY FOR 3145 -TH ITER= -78.605112559116 edel = 0.182024D-07 : SOLVER = SUBMAT + RMM3 KI= 30.052766025081 HA= 295.999307808366 XC= -23.853361829521 LO= -618.746289757144 NL= 17.373113952300 EW= 220.569351241803 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3146 75 1 28 ---- TOTAL ENERGY FOR 3146 -TH ITER= -78.605112656392 edel = -0.972760D-07 : SOLVER = SUBMAT + RMM3 KI= 30.052687892204 HA= 295.996166110871 XC= -23.853330611517 LO= -618.743046313641 NL= 17.373059023889 EW= 220.569351241803 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3147 75 1 29 ---- TOTAL ENERGY FOR 3147 -TH ITER= -78.605112697364 edel = -0.409719D-07 : SOLVER = SUBMAT + RMM3 KI= 30.052702701312 HA= 295.991964453095 XC= -23.853337092942 LO= -618.738855670429 NL= 17.373061669798 EW= 220.569351241803 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3148 75 1 30 ---- TOTAL ENERGY FOR 3148 -TH ITER= -78.605112710444 edel = -0.130806D-07 : SOLVER = SUBMAT + RMM3 KI= 30.052718493785 HA= 295.994797347307 XC= -23.853342844549 LO= -618.741707957643 NL= 17.373071008853 EW= 220.569351241803 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3149 75 1 31 ---- TOTAL ENERGY FOR 3149 -TH ITER= -78.605112709420 edel = 0.102391D-08 : SOLVER = SUBMAT + RMM3 KI= 30.052723315057 HA= 295.995681091518 XC= -23.853344437456 LO= -618.742598869198 NL= 17.373074948856 EW= 220.569351241803 PC= 0.000000000000 EN= 0.000000000000 edeltb = 0.1024D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.100966441073D-02 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 3149 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.321938 5.385858 12.059033 -0.000201 0.000000 0.000989 0.001010 !forc 2 11 9.871915 1.795286 34.307044 0.000201 0.000000 -0.000989 0.001010 !forc 3 2 8.439670 5.385858 10.641987 -0.000252 0.000000 0.000718 0.000761 !forc 4 12 5.754183 1.795286 35.724090 0.000252 0.000000 -0.000718 0.000761 !forc 5 3 3.830737 1.795286 9.315335 -0.000067 0.000000 0.000675 0.000678 !forc 6 13 10.363116 5.385858 37.050742 0.000067 0.000000 -0.000675 0.000678 !forc 7 4 10.503273 1.795286 9.137633 -0.000078 0.000000 0.000565 0.000571 !forc 8 14 3.690580 5.385858 37.228444 0.000078 0.000000 -0.000565 0.000571 !forc 9 5 0.079583 1.795286 6.862568 0.000033 0.000000 0.000520 0.000521 !forc 10 15 -0.142993 5.385858 39.522305 -0.000033 0.000000 -0.000520 0.000521 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 41051 newldg = 13635 Ewald sum = 0.220385273314D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 3149) >> no id subroutine name time(sec) r(%) count no(2) 1 8 m_XC_cal_potential 0.03600 17.31 3 1 2 15 m_ES_Vnonlocal_W 0.03600 17.31 8 2 3 13 m_ES_WF_in_Rspace(1) 0.03500 16.83 42 3 4 11 betar_dot_Psi 0.02600 12.50 12 4 5 26 m_Force_term_drv_of_flmt 0.01600 7.69 1 5 6 10 modified_gram_schmidt 0.01500 7.21 4 6 7 16 evolve_WFs_in_subspace 0.01500 7.21 2 7 8 12 energy_eigen_values 0.01200 5.77 4 8 9 22 m_CD_softpart 0.00700 3.37 1 9 10 25 m_CD_mix_pulay 0.00200 0.96 1 10 Total cputime of ( 3149 )-th iteration 0.20800 / 681.520 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3150 75 2 1 ---- TOTAL ENERGY FOR 3150 -TH ITER= -78.605133513024 edel = -0.208036D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.049547807440 HA= 295.813595186865 XC= -23.852049262133 LO= -618.373505526590 NL= 17.372004967820 EW= 220.385273313575 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 3150) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06300 24.23 6 1 2 17 decide_correction_vector 0.05600 21.54 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.15 54 3 4 20 prepare_Hloc_phi 0.03900 15.00 6 4 5 15 m_ES_Vnonlocal_W 0.03600 13.85 8 5 6 8 m_XC_cal_potential 0.02400 9.23 2 6 7 11 betar_dot_Psi 0.02200 8.46 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.77 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.62 6 9 10 22 m_CD_softpart 0.00700 2.69 1 10 Total cputime of ( 3150 )-th iteration 0.26000 / 681.780 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3151 75 2 2 ---- TOTAL ENERGY FOR 3151 -TH ITER= -78.605133627257 edel = -0.114233D-06 : SOLVER = SUBMAT + PKOSUGI KI= 30.049442644977 HA= 295.804817361531 XC= -23.852013848836 LO= -618.364781229062 NL= 17.372128130558 EW= 220.385273313575 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3152 75 2 3 ---- TOTAL ENERGY FOR 3152 -TH ITER= -78.605133686908 edel = -0.596508D-07 : SOLVER = SUBMAT + RMM3 KI= 30.049488826595 HA= 295.806370045083 XC= -23.852033088259 LO= -618.366403741084 NL= 17.372170957182 EW= 220.385273313575 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 8 Subroutines ( 3152) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03600 22.78 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02800 17.72 36 2 3 8 m_XC_cal_potential 0.02400 15.19 2 3 4 11 betar_dot_Psi 0.02200 13.92 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.49 2 5 6 10 modified_gram_schmidt 0.01200 7.59 2 6 7 22 m_CD_softpart 0.00700 4.43 1 7 8 12 energy_eigen_values 0.00600 3.80 2 8 Total cputime of ( 3152 )-th iteration 0.15800 / 682.199 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3153 75 2 4 ---- TOTAL ENERGY FOR 3153 -TH ITER= -78.605133728595 edel = -0.416874D-07 : SOLVER = SUBMAT + RMM3 KI= 30.049539275702 HA= 295.808482646686 XC= -23.852050534146 LO= -618.368574139801 NL= 17.372195709388 EW= 220.385273313575 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3154 75 2 5 ---- TOTAL ENERGY FOR 3154 -TH ITER= -78.605133753990 edel = -0.253944D-07 : SOLVER = SUBMAT + RMM3 KI= 30.049615779493 HA= 295.812390182841 XC= -23.852078128752 LO= -618.372588680084 NL= 17.372253778938 EW= 220.385273313575 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3155 75 2 6 ---- TOTAL ENERGY FOR 3155 -TH ITER= -78.605133755608 edel = -0.161809D-08 : SOLVER = SUBMAT + RMM3 KI= 30.049612736767 HA= 295.812265739559 XC= -23.852076114754 LO= -618.372461680735 NL= 17.372252249981 EW= 220.385273313575 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1618D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.946096915374D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 3155 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.321234 5.385858 12.062495 -0.000213 0.000000 0.000922 0.000946 !forc 2 11 9.872619 1.795286 34.303582 0.000213 0.000000 -0.000922 0.000946 !forc 3 2 8.438787 5.385858 10.644501 -0.000205 0.000000 0.000669 0.000700 !forc 4 12 5.755066 1.795286 35.721576 0.000205 0.000000 -0.000669 0.000700 !forc 5 3 3.830504 1.795286 9.317696 -0.000038 0.000000 0.000687 0.000688 !forc 6 13 10.363349 5.385858 37.048381 0.000038 0.000000 -0.000687 0.000688 !forc 7 4 10.502999 1.795286 9.139611 -0.000099 0.000000 0.000563 0.000572 !forc 8 14 3.690854 5.385858 37.226466 0.000099 0.000000 -0.000563 0.000572 !forc 9 6 7.009436 1.795286 6.194519 -0.000032 0.000000 0.000473 0.000474 !forc 10 16 7.184417 5.385858 40.171558 0.000032 0.000000 -0.000473 0.000474 STRESS TENSOR KI 0.0041875201 -0.0000000000 0.0000069209 -0.0000000000 0.0042115514 0.0000000000 0.0000069209 0.0000000000 0.0042559675 STRESS TENSOR G1 -0.0004157350 0.0000000000 -0.0000044411 0.0000000000 -0.0004141017 -0.0000000000 -0.0000044411 -0.0000000000 -0.0004253706 STRESS TENSOR G2 0.0002946418 -0.0000000000 0.0000029498 -0.0000000000 0.0002945695 0.0000000000 0.0000029498 0.0000000000 0.0003004266 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014176478 0.0000000000 0.0000000000 0.0000000000 -0.0014176478 -0.0000000000 0.0000000000 -0.0000000000 -0.0014176478 STRESS TENSOR XC -0.0015387410 0.0000000000 -0.0000014913 0.0000000000 -0.0015371800 -0.0000000000 -0.0000014913 -0.0000000000 -0.0015425919 STRESS TENSOR LO -0.1258051024 0.0000000000 0.0010296947 0.0000000000 -0.1277452440 0.0000000000 0.0010296947 0.0000000000 0.1214541138 STRESS TENSOR HA 0.0607848128 -0.0000000000 -0.0003337488 -0.0000000000 0.0615935856 -0.0000000000 -0.0003337488 -0.0000000000 -0.0600892494 STRESS TENSOR NL 0.0051293235 -0.0000000000 -0.0000526805 -0.0000000000 0.0051347930 0.0000000000 -0.0000526805 0.0000000000 0.0051018405 STRESS TENSOR EW 0.0572400731 -0.0000000000 -0.0006510772 -0.0000000000 0.0583500777 -0.0000000000 -0.0006510772 -0.0000000000 -0.0691838255 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000021139 -0.0000000000 -0.0000023822 -0.0000000000 0.0000075837 -0.0000000000 -0.0000023822 -0.0000000000 -0.0000037450 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000021139 -0.0000000000 -0.0000023822 -0.0000000000 0.0000075837 -0.0000000000 -0.0000023822 -0.0000000000 -0.0000037450 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.32123369 5.38585814 12.06249543 0.3042471 0.7500000 0.2601756 !ion 2 8.43878712 5.38585814 10.64450056 0.5929156 0.7500000 0.2297224 !ion 3 3.83050357 1.79528605 9.31769612 0.2695642 0.2500000 0.2009871 !ion 4 10.50299897 1.79528605 9.13961061 0.7375548 0.2500000 0.1973375 !ion 5 0.07969956 1.79528605 6.86438735 0.0062483 0.2500000 0.1479902 !ion 6 7.00943612 1.79528605 6.19451892 0.4922345 0.2500000 0.1337456 !ion 7 0.00753659 5.38585814 4.20716873 0.0009320 0.7500000 0.0907017 !ion 8 7.14699298 5.38585814 3.61037177 0.5016350 0.7500000 0.0780384 !ion 9 3.38102156 5.38585814 1.29741106 0.2372686 0.7500000 0.0280667 !ion 10 10.89619415 5.38585814 1.28777505 0.7643805 0.7500000 0.0280726 !ion 11 9.87261908 1.79528605 34.30358152 0.6957529 0.2500000 0.7398244 !ion 12 5.75506566 1.79528605 35.72157639 0.4070844 0.2500000 0.7702776 !ion 13 10.36334920 5.38585814 37.04838083 0.7304358 0.7500000 0.7990129 !ion 14 3.69085380 5.38585814 37.22646634 0.2624452 0.7500000 0.8026625 !ion 15 -0.14310951 5.38585814 39.52048575 -0.0062483 0.7500000 0.8520098 !ion 16 7.18441665 5.38585814 40.17155803 0.5077655 0.7500000 0.8662544 !ion 17 -0.07094654 1.79528605 42.17770437 -0.0009320 0.2500000 0.9092983 !ion 18 7.04685979 1.79528605 42.75570518 0.4983650 0.2500000 0.9219616 !ion 19 10.81283121 1.79528605 45.06866589 0.7627314 0.2500000 0.9719333 !ion 20 3.29765862 1.79528605 45.07830190 0.2356195 0.2500000 0.9719274 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05405787 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.003742 0.014673 0.021594 0.068815 0.080081 0.096692 ik = 2 0.027553 0.040560 0.047180 0.096940 0.098421 0.128242 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.03300 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 36 3 4 11 betar_dot_Psi 0.02400 10 4 5 26 m_Force_term_drv_of_flmt 0.01700 1 5 6 16 evolve_WFs_in_subspace 0.01500 2 6 7 10 modified_gram_schmidt 0.01300 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00600 2 9 10 23 m_CD_hardpart 0.00100 1 10 11 30 m_CD_wd_chgq 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.304247 0.750000 0.260176 4.3212 5.3859 12.0625 1 1 1 !** 2 0.592916 0.750000 0.229722 8.4388 5.3859 10.6445 1 1 1 !** 3 0.269564 0.250000 0.200987 3.8305 1.7953 9.3177 1 1 1 !** 4 0.737555 0.250000 0.197337 10.5030 1.7953 9.1396 1 1 1 !** 5 0.006248 0.250000 0.147990 0.0797 1.7953 6.8644 1 1 1 !** 6 0.492235 0.250000 0.133746 7.0094 1.7953 6.1945 1 1 1 !** 7 0.000932 0.750000 0.090702 0.0075 5.3859 4.2072 1 1 1 !** 8 0.501635 0.750000 0.078038 7.1470 5.3859 3.6104 1 1 1 !** 9 0.237269 0.750000 0.028067 3.3810 5.3859 1.2974 1 1 1 !** 10 0.764381 0.750000 0.028073 10.8962 5.3859 1.2878 1 1 1 !** 11 0.695753 0.250000 0.739824 9.8726 1.7953 34.3036 1 1 1 !** 12 0.407084 0.250000 0.770278 5.7551 1.7953 35.7216 1 1 1 !** 13 0.730436 0.750000 0.799013 10.3633 5.3859 37.0484 1 1 1 !** 14 0.262445 0.750000 0.802663 3.6909 5.3859 37.2265 1 1 1 !** 15 -0.006248 0.750000 0.852010 -0.1431 5.3859 39.5205 1 1 1 !** 16 0.507765 0.750000 0.866254 7.1844 5.3859 40.1716 1 1 1 !** 17 -0.000932 0.250000 0.909298 -0.0709 1.7953 42.1777 1 1 1 !** 18 0.498365 0.250000 0.921962 7.0469 1.7953 42.7557 1 1 1 !** 19 0.762731 0.250000 0.971933 10.8128 1.7953 45.0687 1 1 1 !** 20 0.235619 0.250000 0.971927 3.2977 1.7953 45.0783 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2572627244 -0.0000000000 -0.0187961533 b_vector -0.0000000000 7.1811441899 -0.0000000000 c_vector -0.0634099539 0.0000000000 46.3848731026 -- stress tensor obtained from iteration_unit_cell 75 -- -0.0000021139 -0.0000000000 -0.0000023822 -0.0000000000 0.0000075837 -0.0000000000 -0.0000023822 -0.0000000000 -0.0000037450 -- current cps and pos -- 4.3212336895 5.3858581424 12.0624954343 0.3042471405 0.7500000000 0.2601756414 8.4387871155 5.3858581424 10.6445005608 0.5929156225 0.7500000000 0.2297224155 3.8305035714 1.7952860475 9.3176961163 0.2695642376 0.2500000000 0.2009871379 10.5029989743 1.7952860475 9.1396106128 0.7375547704 0.2500000000 0.1973374765 0.0796995584 1.7952860475 6.8643873483 0.0062482967 0.2500000000 0.1479901600 7.0094361240 1.7952860475 6.1945189226 0.4922345235 0.2500000000 0.1337455645 0.0075365860 5.3858581424 4.2071687338 0.0009320145 0.7500000000 0.0907016872 7.1469929782 5.3858581424 3.6103717695 0.5016349580 0.7500000000 0.0780383848 3.3810215640 5.3858581424 1.2974110572 0.2372686355 0.7500000000 0.0280667103 10.8961941527 5.3858581424 1.2877750467 0.7643805437 0.7500000000 0.0280725671 9.8726190810 1.7952860475 34.3035815150 0.6957528595 0.2500000000 0.7398243586 5.7550656551 1.7952860475 35.7215763885 0.4070843775 0.2500000000 0.7702775845 10.3633491991 5.3858581424 37.0483808330 0.7304357624 0.7500000000 0.7990128621 3.6908537962 5.3858581424 37.2264663365 0.2624452296 0.7500000000 0.8026625235 -0.1431095123 5.3858581424 39.5204857544 -0.0062482967 0.7500000000 0.8520098400 7.1844166465 5.3858581424 40.1715580267 0.5077654765 0.7500000000 0.8662544355 -0.0709465399 1.7952860475 42.1777043689 -0.0009320145 0.2500000000 0.9092983128 7.0468597923 1.7952860475 42.7557051798 0.4983650420 0.2500000000 0.9219616152 10.8128312066 1.7952860475 45.0686658921 0.7627313645 0.2500000000 0.9719332897 3.2976586179 1.7952860475 45.0783019026 0.2356194563 0.2500000000 0.9719274329 -- max. stress : 0.0000075837 -- -- force acting on the unit cell -- a_vector -0.0000300934 -0.0000000000 -0.0000338938 b_vector 0.0000000000 0.0000544598 0.0000000000 c_vector -0.0001103658 0.0000000000 -0.0001735605 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0009295395 -0.0000000000 0.0010222632 b_vector -0.0000000000 -0.0012401814 -0.0000000000 c_vector 0.0033176831 0.0000000000 -0.0060249247 max: 0.0060249247 -- new lattice -- a_vector 14.2581922640 -0.0000000000 -0.0177738901 b_vector -0.0000000000 7.1799040085 -0.0000000000 c_vector -0.0600922708 0.0000000000 46.3788481780 -- new cps and pos -- 4.3223796796 5.3849280064 12.0612389163 0.3042471405 0.7500000000 0.2601756414 8.4401004001 5.3849280064 10.6437226164 0.5929156225 0.7500000000 0.2297224155 3.8314209536 1.7949760021 9.3167607495 0.2695642376 0.2500000000 0.2009871379 10.5043392638 1.7949760021 9.1391756445 0.7375547704 0.2500000000 0.1973374765 0.0801963509 1.7949760021 6.8635021061 0.0062482967 0.2500000000 0.1479901600 7.0103374009 1.7949760021 6.1942163089 0.4922345235 0.2500000000 0.1337455645 0.0078383718 5.3849280064 4.2066232157 0.0009320145 0.7500000000 0.0907016872 7.1477181743 5.3849280064 3.6104143971 0.5016349580 0.7500000000 0.0780383848 3.3813352310 5.3849280064 1.2974845084 0.2372686355 0.7500000000 0.0280667103 10.8969978105 5.3849280064 1.2883873098 0.7643805437 0.7500000000 0.0280725671 9.8757203135 1.7949760021 34.2998353715 0.6957528595 0.2500000000 0.7398243586 5.7579995930 1.7949760021 35.7173516715 0.4070843775 0.2500000000 0.7702775845 10.3666790395 5.3849280064 37.0443135383 0.7304357624 0.7500000000 0.7990128621 3.6937607293 5.3849280064 37.2218986434 0.2624452296 0.7500000000 0.8026625235 -0.1402886217 5.3849280064 39.5153460718 -0.0062482967 0.7500000000 0.8520098400 7.1877625923 5.3849280064 40.1668579790 0.5077654765 0.7500000000 0.8662544355 -0.0679306426 1.7949760021 42.1722249622 -0.0009320145 0.2500000000 0.9092983128 7.0503818188 1.7949760021 42.7506598908 0.4983650420 0.2500000000 0.9219616152 10.8167647621 1.7949760021 45.0635897795 0.7627313645 0.2500000000 0.9719332897 3.3011021827 1.7949760021 45.0726869781 0.2356194563 0.2500000000 0.9719274329 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4407 0.0000 0.0002 14.2582 -0.0000 -0.0601 0.0000 0.8751 0.0000 -0.0000 7.1799 0.0000 0.0006 -0.0000 0.1355 -0.0178 -0.0000 46.3788 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.25820 a2= 7.17990 a3= 46.37889 a.u. a = 90.00000 b = 90.14566 g = 90.00000 deg. axis angle 18.94129 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4407 0.0000 0.0002 14.2582 -0.0000 -0.0601 0.0000 0.8751 0.0000 -0.0000 7.1799 0.0000 0.0006 -0.0000 0.1355 -0.0178 -0.0000 46.3788 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.322379680 5.384928006 12.061238916 0.000000000 2 8.440100400 5.384928006 10.643722616 0.000000000 3 3.831420954 1.794976002 9.316760750 0.000000000 4 10.504339264 1.794976002 9.139175644 0.000000000 5 0.080196351 1.794976002 6.863502106 0.000000000 6 7.010337401 1.794976002 6.194216309 0.000000000 7 0.007838372 5.384928006 4.206623216 0.000000000 8 7.147718174 5.384928006 3.610414397 0.000000000 9 3.381335231 5.384928006 1.297484508 0.000000000 10 10.896997810 5.384928006 1.288387310 0.000000000 11 9.875720314 1.794976002 34.299835372 0.000000000 12 5.757999593 1.794976002 35.717351671 0.000000000 13 10.366679039 5.384928006 37.044313538 0.000000000 14 3.693760729 5.384928006 37.221898643 0.000000000 15 -0.140288622 5.384928006 39.515346072 0.000000000 16 7.187762592 5.384928006 40.166857979 0.000000000 17 -0.067930643 1.794976002 42.172224962 0.000000000 18 7.050381819 1.794976002 42.750659891 0.000000000 19 10.816764762 1.794976002 45.063589780 0.000000000 20 3.301102183 1.794976002 45.072686978 0.000000000 === Symmetrized internal coordinates === 1 0.304247140 0.750000000 0.260175641 2 0.592915622 0.750000000 0.229722416 3 0.269564238 0.250000000 0.200987138 4 0.737554770 0.250000000 0.197337476 5 0.006248297 0.250000000 0.147990160 6 0.492234524 0.250000000 0.133745565 7 0.000932015 0.750000000 0.090701687 8 0.501634958 0.750000000 0.078038385 9 0.237268636 0.750000000 0.028066710 10 0.764380544 0.750000000 0.028072567 11 0.695752860 0.250000000 0.739824359 12 0.407084378 0.250000000 0.770277584 13 0.730435762 0.750000000 0.799012862 14 0.262445230 0.750000000 0.802662524 15 -0.006248297 0.750000000 0.852009840 16 0.507765476 0.750000000 0.866254435 17 -0.000932015 0.250000000 0.909298313 18 0.498365042 0.250000000 0.921961615 19 0.762731364 0.250000000 0.971933290 20 0.235619456 0.250000000 0.971927433 === Lattice parameters === a ,b ,c = 14.25820334 7.17990401 46.37888711 Bohr alpha,beta,gamma = 90.00000000 90.14566049 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 3.5900 0.0000 1.0000 0.0000 0.5000 -0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 3.5900 -0.0000 -1.0000 -0.0000 0.5000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 60 KNXP,KNYP,KNZP = 19 10 60 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 60 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5159 41059 41059 !pwBS kgp_reduced = 41059 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 41059 !kgp = 41059 !kgp_reduced = 41059 !|| ista_kngp, iend_kngp = 1, 2053, mp_kngp = 2053, kngp = 41059 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 629 n_rGpv = 19 10 60 mmdim = 38 20 120 !pwBS: g_list size = 38 20 120 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 104169984 78706816 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 89531008 108084480 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1101 -0.3282 0.0676 -0.2500 -0.3750 0.5000 0.5000 2 -0.1101 -0.1094 0.0676 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5161 5161 6421 !# JJT(=sum(iba)) = 10276 MEAN GRV = 3.99987205 !# pwbs kg_gamma = 0 ! iba( 1) = 5115, nbase( 5115, 1) = 6421 ! iba( 2) = 5161, nbase( 5161, 2) = 5809 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2053, mp_kgpm = 2053, kgpm = 41059 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5115 <> !|| ik = 2 iba( 2) = 5161 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002010978448 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2010978448D-02 alf = 2.166667 aamin = 13.000000 ! kg = 41059 newldg = 13627 Ewald sum = 0.220373179028D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 14 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.87200 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 13 m_ES_WF_in_Rspace(1) 0.03300 42 3 4 15 m_ES_Vnonlocal_W 0.03300 8 4 5 11 betar_dot_Psi 0.02800 12 5 6 2 m_PP_vanderbilt_type 0.01700 2 6 7 26 m_Force_term_drv_of_flmt 0.01700 1 7 8 10 modified_gram_schmidt 0.01600 4 8 9 16 evolve_WFs_in_subspace 0.01500 2 9 10 12 energy_eigen_values 0.01100 4 10 11 4 m_PP_local_part 0.01100 1 11 12 22 m_CD_softpart 0.00700 1 12 13 23 m_CD_hardpart 0.00100 1 13 14 30 m_CD_wd_chgq 0.00100 1 14 <> ---- iteration(total, unitcell, ionic, elelctronic) = 3156 76 1 1 ---- TOTAL ENERGY FOR 3156 -TH ITER= -47.461314322470 edel = 0.311438D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.976437482928 HA= 223.753166152867 XC= -21.890088985697 LO= -539.221648638131 NL= 17.547640637743 EW= 220.373179027819 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 698, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 3156) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06100 23.46 6 1 2 17 decide_correction_vector 0.05800 22.31 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04000 15.38 54 3 4 20 prepare_Hloc_phi 0.03900 15.00 6 4 5 15 m_ES_Vnonlocal_W 0.03500 13.46 8 5 6 11 betar_dot_Psi 0.02400 9.23 10 6 7 8 m_XC_cal_potential 0.02300 8.85 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.38 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.62 6 9 10 22 m_CD_softpart 0.00800 3.08 1 10 Total cputime of ( 3156 )-th iteration 0.26000 / 684.022 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3157 76 1 2 ---- TOTAL ENERGY FOR 3157 -TH ITER= -75.611763322735 edel = -0.281504D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.937514658560 HA= 320.158084154641 XC= -24.291902200505 LO= -645.568433424495 NL= 20.779794461245 EW= 220.373179027819 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 39, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 3157) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06300 23.16 6 1 2 17 decide_correction_vector 0.05700 20.96 6 2 3 13 m_ES_WF_in_Rspace(1) 0.03800 13.97 54 3 4 20 prepare_Hloc_phi 0.03700 13.60 6 4 5 15 m_ES_Vnonlocal_W 0.03500 12.87 8 5 6 8 m_XC_cal_potential 0.03500 12.87 2 6 7 11 betar_dot_Psi 0.02600 9.56 10 7 8 16 evolve_WFs_in_subspace 0.01400 5.15 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.04 6 9 10 22 m_CD_softpart 0.00800 2.94 1 10 Total cputime of ( 3157 )-th iteration 0.27200 / 684.295 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3158 76 1 3 ---- TOTAL ENERGY FOR 3158 -TH ITER= -77.664652084806 edel = -0.205289D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.725490240741 HA= 314.669476362528 XC= -24.389700799398 LO= -639.714509721347 NL= 19.671412804851 EW= 220.373179027819 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 3158) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06200 23.75 6 1 2 17 decide_correction_vector 0.05600 21.46 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.09 54 3 4 20 prepare_Hloc_phi 0.04000 15.33 6 4 5 15 m_ES_Vnonlocal_W 0.03400 13.03 8 5 6 11 betar_dot_Psi 0.02500 9.58 10 6 7 8 m_XC_cal_potential 0.02400 9.20 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.75 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.21 6 9 10 22 m_CD_softpart 0.00700 2.68 1 10 Total cputime of ( 3158 )-th iteration 0.26100 / 684.555 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3159 76 1 4 ---- TOTAL ENERGY FOR 3159 -TH ITER= -78.185822994766 edel = -0.521171D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.234560922479 HA= 309.991930481158 XC= -24.278208681598 LO= -634.427842590418 NL= 18.920557845795 EW= 220.373179027819 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3160 76 1 5 ---- TOTAL ENERGY FOR 3160 -TH ITER= -78.447246349058 edel = -0.261423D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.362752184521 HA= 305.710731601934 XC= -23.971339337983 LO= -628.596733397357 NL= 17.674163572007 EW= 220.373179027819 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3161 76 1 6 ---- TOTAL ENERGY FOR 3161 -TH ITER= -78.480467305219 edel = -0.332210D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.330745153671 HA= 304.917965213510 XC= -23.959168013843 LO= -627.742653595115 NL= 17.599464908740 EW= 220.373179027819 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3162 76 1 7 ---- TOTAL ENERGY FOR 3162 -TH ITER= -78.512990915491 edel = -0.325236D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.321385329302 HA= 303.738984055696 XC= -23.955610675824 LO= -626.484506281774 NL= 17.493577629289 EW= 220.373179027819 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3163 76 1 8 ---- TOTAL ENERGY FOR 3163 -TH ITER= -78.526305221940 edel = -0.133143D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.289441112938 HA= 303.180649166232 XC= -23.943838754542 LO= -625.886540905380 NL= 17.460805130991 EW= 220.373179027819 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 232, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3164 76 1 9 ---- TOTAL ENERGY FOR 3164 -TH ITER= -78.575092527642 edel = -0.487873D-01 : SOLVER = SUBMAT + RMM3 KI= 30.185110417558 HA= 300.165515572395 XC= -23.905092005269 LO= -622.818648447189 NL= 17.424842907043 EW= 220.373179027819 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1313, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 3164) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03500 21.60 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03200 19.75 36 2 3 8 m_XC_cal_potential 0.02400 14.81 2 3 4 11 betar_dot_Psi 0.02300 14.20 10 4 5 16 evolve_WFs_in_subspace 0.01400 8.64 2 5 6 10 modified_gram_schmidt 0.01200 7.41 2 6 7 22 m_CD_softpart 0.00700 4.32 1 7 8 12 energy_eigen_values 0.00600 3.70 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 3164 )-th iteration 0.16200 / 686.014 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3165 76 1 10 ---- TOTAL ENERGY FOR 3165 -TH ITER= -78.588558773829 edel = -0.134662D-01 : SOLVER = SUBMAT + RMM3 KI= 30.133978013531 HA= 298.675413206761 XC= -23.886722134626 LO= -621.288284148069 NL= 17.403877260754 EW= 220.373179027819 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 11, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3166 76 1 11 ---- TOTAL ENERGY FOR 3166 -TH ITER= -78.588540196786 edel = 0.185770D-04 : SOLVER = SUBMAT + RMM3 KI= 30.153192201919 HA= 299.153341921664 XC= -23.893076156461 LO= -621.791414873496 NL= 17.416237681768 EW= 220.373179027819 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2259, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3167 76 1 12 ---- TOTAL ENERGY FOR 3167 -TH ITER= -78.592681418797 edel = -0.414122D-02 : SOLVER = SUBMAT + RMM3 KI= 30.149179277363 HA= 298.382363520715 XC= -23.890568523945 LO= -621.021988427874 NL= 17.415153707125 EW= 220.373179027819 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3251, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3168 76 1 13 ---- TOTAL ENERGY FOR 3168 -TH ITER= -78.601525392277 edel = -0.884397D-02 : SOLVER = SUBMAT + RMM3 KI= 30.117670189678 HA= 297.113440482458 XC= -23.878357302991 LO= -619.733844488902 NL= 17.406386699660 EW= 220.373179027819 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4302, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3169 76 1 14 ---- TOTAL ENERGY FOR 3169 -TH ITER= -78.604223139709 edel = -0.269775D-02 : SOLVER = SUBMAT + RMM3 KI= 30.085234122514 HA= 295.956818767580 XC= -23.864598662889 LO= -618.544952023768 NL= 17.390095629035 EW= 220.373179027819 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3862, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3170 76 1 15 ---- TOTAL ENERGY FOR 3170 -TH ITER= -78.604142460338 edel = 0.806794D-04 : SOLVER = SUBMAT + RMM3 KI= 30.046446597411 HA= 295.311031090529 XC= -23.850842204593 LO= -617.847180007477 NL= 17.363223035973 EW= 220.373179027819 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2781, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3171 76 1 16 ---- TOTAL ENERGY FOR 3171 -TH ITER= -78.604637529414 edel = -0.495069D-03 : SOLVER = SUBMAT + RMM3 KI= 30.047048641723 HA= 295.543523295245 XC= -23.851086391717 LO= -618.086402353072 NL= 17.369100250587 EW= 220.373179027819 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 440, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3172 76 1 17 ---- TOTAL ENERGY FOR 3172 -TH ITER= -78.604990354811 edel = -0.352825D-03 : SOLVER = SUBMAT + RMM3 KI= 30.059156972111 HA= 296.018480658661 XC= -23.856146509740 LO= -618.574696601784 NL= 17.375036098122 EW= 220.373179027819 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3173 76 1 18 ---- TOTAL ENERGY FOR 3173 -TH ITER= -78.604877246254 edel = 0.113109D-03 : SOLVER = SUBMAT + RMM3 KI= 30.061084708911 HA= 296.114926124757 XC= -23.856786636038 LO= -618.673635612768 NL= 17.376355141065 EW= 220.373179027819 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3174 76 1 19 ---- TOTAL ENERGY FOR 3174 -TH ITER= -78.605057498711 edel = -0.180252D-03 : SOLVER = SUBMAT + RMM3 KI= 30.055836313604 HA= 295.958051358198 XC= -23.854627584545 LO= -618.511611581722 NL= 17.374114967934 EW= 220.373179027819 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3175 76 1 20 ---- TOTAL ENERGY FOR 3175 -TH ITER= -78.605100486577 edel = -0.429879D-04 : SOLVER = SUBMAT + RMM3 KI= 30.052697912221 HA= 295.830877757792 XC= -23.853360213511 LO= -618.381485840734 NL= 17.372990869836 EW= 220.373179027819 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3176 76 1 21 ---- TOTAL ENERGY FOR 3176 -TH ITER= -78.605104946688 edel = -0.446011D-05 : SOLVER = SUBMAT + RMM3 KI= 30.052238351496 HA= 295.789021667056 XC= -23.853206053860 LO= -618.339234052515 NL= 17.372896113315 EW= 220.373179027819 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3177 76 1 22 ---- TOTAL ENERGY FOR 3177 -TH ITER= -78.605105962699 edel = -0.101601D-05 : SOLVER = SUBMAT + RMM3 KI= 30.052035004085 HA= 295.776895951196 XC= -23.853095735281 LO= -618.326914922514 NL= 17.372794711996 EW= 220.373179027819 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3178 76 1 23 ---- TOTAL ENERGY FOR 3178 -TH ITER= -78.605107475765 edel = -0.151307D-05 : SOLVER = SUBMAT + RMM3 KI= 30.052385752592 HA= 295.788969953554 XC= -23.853238660952 LO= -618.339376304637 NL= 17.372972755859 EW= 220.373179027819 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3179 76 1 24 ---- TOTAL ENERGY FOR 3179 -TH ITER= -78.605107734950 edel = -0.259185D-06 : SOLVER = SUBMAT + RMM3 KI= 30.052359878216 HA= 295.788252041487 XC= -23.853226638525 LO= -618.338625544777 NL= 17.372953500830 EW= 220.373179027819 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3180 76 1 25 ---- TOTAL ENERGY FOR 3180 -TH ITER= -78.605108159612 edel = -0.424662D-06 : SOLVER = SUBMAT + RMM3 KI= 30.052491318018 HA= 295.795796899996 XC= -23.853280602621 LO= -618.346305902478 NL= 17.373011099653 EW= 220.373179027819 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3181 76 1 26 ---- TOTAL ENERGY FOR 3181 -TH ITER= -78.605108342648 edel = -0.183036D-06 : SOLVER = SUBMAT + RMM3 KI= 30.052580077527 HA= 295.802961966633 XC= -23.853309270910 LO= -618.353579286317 NL= 17.373059142598 EW= 220.373179027819 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3182 76 1 27 ---- TOTAL ENERGY FOR 3182 -TH ITER= -78.605108391041 edel = -0.483936D-07 : SOLVER = SUBMAT + RMM3 KI= 30.052611148050 HA= 295.802355481923 XC= -23.853317876500 LO= -618.353006564998 NL= 17.373070392664 EW= 220.373179027819 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3183 76 1 28 ---- TOTAL ENERGY FOR 3183 -TH ITER= -78.605108419908 edel = -0.288663D-07 : SOLVER = SUBMAT + RMM3 KI= 30.052635967974 HA= 295.803885690002 XC= -23.853326888264 LO= -618.354553861181 NL= 17.373071643742 EW= 220.373179027819 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 3183) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03500 21.21 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02900 17.58 36 2 3 8 m_XC_cal_potential 0.02800 16.97 2 3 4 11 betar_dot_Psi 0.02300 13.94 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.09 2 5 6 10 modified_gram_schmidt 0.01100 6.67 2 6 7 22 m_CD_softpart 0.00700 4.24 1 7 8 12 energy_eigen_values 0.00500 3.03 2 8 9 25 m_CD_mix_pulay 0.00200 1.21 1 9 10 23 m_CD_hardpart 0.00100 0.61 1 10 Total cputime of ( 3183 )-th iteration 0.16500 / 689.055 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3184 76 1 29 ---- TOTAL ENERGY FOR 3184 -TH ITER= -78.605108444568 edel = -0.246605D-07 : SOLVER = SUBMAT + RMM3 KI= 30.052606995300 HA= 295.803249156595 XC= -23.853315343451 LO= -618.353878843949 NL= 17.373050563118 EW= 220.373179027819 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 3184) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 20.62 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02700 16.88 36 2 3 11 betar_dot_Psi 0.02400 15.00 10 3 4 8 m_XC_cal_potential 0.02300 14.37 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.38 2 5 6 10 modified_gram_schmidt 0.01300 8.12 2 6 7 22 m_CD_softpart 0.00700 4.38 1 7 8 12 energy_eigen_values 0.00600 3.75 2 8 9 25 m_CD_mix_pulay 0.00200 1.25 1 9 Total cputime of ( 3184 )-th iteration 0.16000 / 689.215 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3185 76 1 30 ---- TOTAL ENERGY FOR 3185 -TH ITER= -78.605108454159 edel = -0.959098D-08 : SOLVER = SUBMAT + RMM3 KI= 30.052591725661 HA= 295.802579999000 XC= -23.853308706826 LO= -618.353194025743 NL= 17.373043525929 EW= 220.373179027819 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3186 76 1 31 ---- TOTAL ENERGY FOR 3186 -TH ITER= -78.605108458978 edel = -0.481903D-08 : SOLVER = SUBMAT + RMM3 KI= 30.052586707888 HA= 295.802206727548 XC= -23.853306592903 LO= -618.352813661330 NL= 17.373039331999 EW= 220.373179027819 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3187 76 1 32 ---- TOTAL ENERGY FOR 3187 -TH ITER= -78.605108461407 edel = -0.242893D-08 : SOLVER = SUBMAT + RMM3 KI= 30.052588757003 HA= 295.802358307913 XC= -23.853307298472 LO= -618.352965253954 NL= 17.373037998284 EW= 220.373179027819 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3188 76 1 33 ---- TOTAL ENERGY FOR 3188 -TH ITER= -78.605108462968 edel = -0.156145D-08 : SOLVER = SUBMAT + RMM3 KI= 30.052586867951 HA= 295.802095554466 XC= -23.853306266429 LO= -618.352699555558 NL= 17.373035908783 EW= 220.373179027819 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1561D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.991675433273D-03 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 3188 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.322380 5.384928 12.061239 -0.000213 0.000000 0.000969 0.000992 !forc 2 11 9.875720 1.794976 34.299835 0.000213 0.000000 -0.000969 0.000992 !forc 3 2 8.440100 5.384928 10.643723 -0.000250 0.000000 0.000696 0.000739 !forc 4 12 5.758000 1.794976 35.717352 0.000250 0.000000 -0.000696 0.000739 !forc 5 3 3.831421 1.794976 9.316761 -0.000076 0.000000 0.000675 0.000680 !forc 6 13 10.366679 5.384928 37.044314 0.000076 0.000000 -0.000675 0.000680 !forc 7 4 10.504339 1.794976 9.139176 -0.000077 0.000000 0.000554 0.000560 !forc 8 14 3.693761 5.384928 37.221899 0.000077 0.000000 -0.000554 0.000560 !forc 9 5 0.080196 1.794976 6.863502 0.000024 0.000000 0.000524 0.000524 !forc 10 15 -0.140289 5.384928 39.515346 -0.000024 0.000000 -0.000524 0.000524 STRESS TENSOR KI 0.0041886298 -0.0000000000 0.0000067932 -0.0000000000 0.0042131823 -0.0000000000 0.0000067932 -0.0000000000 0.0042574822 STRESS TENSOR G1 -0.0004158183 0.0000000000 -0.0000044401 0.0000000000 -0.0004141748 -0.0000000000 -0.0000044401 -0.0000000000 -0.0004254599 STRESS TENSOR G2 0.0002947060 -0.0000000000 0.0000029497 -0.0000000000 0.0002946257 0.0000000000 0.0000029497 0.0000000000 0.0003004940 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014180729 0.0000000000 -0.0000000000 0.0000000000 -0.0014180729 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014180729 STRESS TENSOR XC -0.0015391851 0.0000000000 -0.0000014905 0.0000000000 -0.0015376220 -0.0000000000 -0.0000014905 -0.0000000000 -0.0015430388 STRESS TENSOR LO -0.1258294728 0.0000000000 0.0010129993 0.0000000000 -0.1277740476 -0.0000000000 0.0010129993 -0.0000000000 0.1214801976 STRESS TENSOR HA 0.0607966379 -0.0000000000 -0.0003252923 -0.0000000000 0.0616065537 0.0000000000 -0.0003252923 0.0000000000 -0.0601016836 STRESS TENSOR NL 0.0051306869 -0.0000000000 -0.0000528525 -0.0000000000 0.0051365339 -0.0000000000 -0.0000528525 -0.0000000000 0.0051032933 STRESS TENSOR EW 0.0572505510 -0.0000000000 -0.0006427809 -0.0000000000 0.0583637871 0.0000000000 -0.0006427809 0.0000000000 -0.0691995497 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000021523 -0.0000000000 -0.0000026236 -0.0000000000 0.0000083873 0.0000000000 -0.0000026236 0.0000000000 -0.0000032989 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000021523 -0.0000000000 -0.0000026236 -0.0000000000 0.0000083873 0.0000000000 -0.0000026236 0.0000000000 -0.0000032989 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.32237968 5.38492801 12.06123892 0.3042471 0.7500000 0.2601756 !ion 2 8.44010040 5.38492801 10.64372262 0.5929156 0.7500000 0.2297224 !ion 3 3.83142095 1.79497600 9.31676075 0.2695642 0.2500000 0.2009871 !ion 4 10.50433926 1.79497600 9.13917564 0.7375548 0.2500000 0.1973375 !ion 5 0.08019635 1.79497600 6.86350211 0.0062483 0.2500000 0.1479902 !ion 6 7.01033740 1.79497600 6.19421631 0.4922345 0.2500000 0.1337456 !ion 7 0.00783837 5.38492801 4.20662322 0.0009320 0.7500000 0.0907017 !ion 8 7.14771817 5.38492801 3.61041440 0.5016350 0.7500000 0.0780384 !ion 9 3.38133523 5.38492801 1.29748451 0.2372686 0.7500000 0.0280667 !ion 10 10.89699781 5.38492801 1.28838731 0.7643805 0.7500000 0.0280726 !ion 11 9.87572031 1.79497600 34.29983537 0.6957529 0.2500000 0.7398244 !ion 12 5.75799959 1.79497600 35.71735167 0.4070844 0.2500000 0.7702776 !ion 13 10.36667904 5.38492801 37.04431354 0.7304358 0.7500000 0.7990129 !ion 14 3.69376073 5.38492801 37.22189864 0.2624452 0.7500000 0.8026625 !ion 15 -0.14028862 5.38492801 39.51534607 -0.0062483 0.7500000 0.8520098 !ion 16 7.18776259 5.38492801 40.16685798 0.5077655 0.7500000 0.8662544 !ion 17 -0.06793064 1.79497600 42.17222496 -0.0009320 0.2500000 0.9092983 !ion 18 7.05038182 1.79497600 42.75065989 0.4983650 0.2500000 0.9219616 !ion 19 10.81676476 1.79497600 45.06358978 0.7627314 0.2500000 0.9719333 !ion 20 3.30110218 1.79497600 45.07268698 0.2356195 0.2500000 0.9719274 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05410500 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.003775 0.014740 0.021657 0.068855 0.080120 0.096749 ik = 2 0.027605 0.040633 0.047248 0.097012 0.098499 0.128648 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.03600 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02600 36 3 4 11 betar_dot_Psi 0.02400 10 4 5 26 m_Force_term_drv_of_flmt 0.01700 1 5 6 16 evolve_WFs_in_subspace 0.01400 2 6 7 10 modified_gram_schmidt 0.01200 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00500 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 23 m_CD_hardpart 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.304247 0.750000 0.260176 4.3224 5.3849 12.0612 1 1 1 !** 2 0.592916 0.750000 0.229722 8.4401 5.3849 10.6437 1 1 1 !** 3 0.269564 0.250000 0.200987 3.8314 1.7950 9.3168 1 1 1 !** 4 0.737555 0.250000 0.197337 10.5043 1.7950 9.1392 1 1 1 !** 5 0.006248 0.250000 0.147990 0.0802 1.7950 6.8635 1 1 1 !** 6 0.492235 0.250000 0.133746 7.0103 1.7950 6.1942 1 1 1 !** 7 0.000932 0.750000 0.090702 0.0078 5.3849 4.2066 1 1 1 !** 8 0.501635 0.750000 0.078038 7.1477 5.3849 3.6104 1 1 1 !** 9 0.237269 0.750000 0.028067 3.3813 5.3849 1.2975 1 1 1 !** 10 0.764381 0.750000 0.028073 10.8970 5.3849 1.2884 1 1 1 !** 11 0.695753 0.250000 0.739824 9.8757 1.7950 34.2998 1 1 1 !** 12 0.407084 0.250000 0.770278 5.7580 1.7950 35.7174 1 1 1 !** 13 0.730436 0.750000 0.799013 10.3667 5.3849 37.0443 1 1 1 !** 14 0.262445 0.750000 0.802663 3.6938 5.3849 37.2219 1 1 1 !** 15 -0.006248 0.750000 0.852010 -0.1403 5.3849 39.5153 1 1 1 !** 16 0.507765 0.750000 0.866254 7.1878 5.3849 40.1669 1 1 1 !** 17 -0.000932 0.250000 0.909298 -0.0679 1.7950 42.1722 1 1 1 !** 18 0.498365 0.250000 0.921962 7.0504 1.7950 42.7507 1 1 1 !** 19 0.762731 0.250000 0.971933 10.8168 1.7950 45.0636 1 1 1 !** 20 0.235619 0.250000 0.971927 3.3011 1.7950 45.0727 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2581922640 -0.0000000000 -0.0177738901 b_vector -0.0000000000 7.1799040085 -0.0000000000 c_vector -0.0600922708 0.0000000000 46.3788481780 -- stress tensor obtained from iteration_unit_cell 76 -- -0.0000021523 -0.0000000000 -0.0000026236 -0.0000000000 0.0000083873 0.0000000000 -0.0000026236 0.0000000000 -0.0000032989 -- current cps and pos -- 4.3223796796 5.3849280064 12.0612389163 0.3042471405 0.7500000000 0.2601756414 8.4401004001 5.3849280064 10.6437226164 0.5929156225 0.7500000000 0.2297224155 3.8314209536 1.7949760021 9.3167607495 0.2695642376 0.2500000000 0.2009871379 10.5043392638 1.7949760021 9.1391756445 0.7375547704 0.2500000000 0.1973374765 0.0801963509 1.7949760021 6.8635021061 0.0062482967 0.2500000000 0.1479901600 7.0103374009 1.7949760021 6.1942163089 0.4922345235 0.2500000000 0.1337455645 0.0078383718 5.3849280064 4.2066232157 0.0009320145 0.7500000000 0.0907016872 7.1477181743 5.3849280064 3.6104143971 0.5016349580 0.7500000000 0.0780383848 3.3813352310 5.3849280064 1.2974845084 0.2372686355 0.7500000000 0.0280667103 10.8969978105 5.3849280064 1.2883873098 0.7643805437 0.7500000000 0.0280725671 9.8757203135 1.7949760021 34.2998353715 0.6957528595 0.2500000000 0.7398243586 5.7579995930 1.7949760021 35.7173516715 0.4070843775 0.2500000000 0.7702775845 10.3666790395 5.3849280064 37.0443135383 0.7304357624 0.7500000000 0.7990128621 3.6937607293 5.3849280064 37.2218986434 0.2624452296 0.7500000000 0.8026625235 -0.1402886217 5.3849280064 39.5153460718 -0.0062482967 0.7500000000 0.8520098400 7.1877625923 5.3849280064 40.1668579790 0.5077654765 0.7500000000 0.8662544355 -0.0679306426 1.7949760021 42.1722249622 -0.0009320145 0.2500000000 0.9092983128 7.0503818188 1.7949760021 42.7506598908 0.4983650420 0.2500000000 0.9219616152 10.8167647621 1.7949760021 45.0635897795 0.7627313645 0.2500000000 0.9719332897 3.3011021827 1.7949760021 45.0726869781 0.2356194563 0.2500000000 0.9719274329 -- max. stress : 0.0000083873 -- -- force acting on the unit cell -- a_vector -0.0000306419 -0.0000000000 -0.0000373488 b_vector 0.0000000000 0.0000602198 0.0000000000 c_vector -0.0001215489 0.0000000000 -0.0001528420 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0006435925 -0.0000000000 0.0007018460 b_vector -0.0000000000 -0.0008321304 0.0000000000 c_vector 0.0022773877 0.0000000000 -0.0046005453 max: 0.0046005453 -- new lattice -- a_vector 14.2588358565 -0.0000000000 -0.0170720441 b_vector -0.0000000000 7.1790718781 -0.0000000000 c_vector -0.0578148831 0.0000000000 46.3742476326 -- new cps and pos -- 4.3231680116 5.3843039086 12.0602555011 0.3042471405 0.7500000000 0.2601756414 8.4410051632 5.3843039086 10.6430819035 0.5929156225 0.7500000000 0.2297224155 3.8320521688 1.7947679695 9.3160252917 0.2695642376 0.2500000000 0.2009871379 10.5052633625 1.7947679695 9.1387854343 0.7375547704 0.2500000000 0.1973374765 0.0805374032 1.7947679695 6.8628256560 0.0062482967 0.2500000000 0.1479901600 7.0109587898 1.7947679695 6.1939464792 0.4922345235 0.2500000000 0.1337455645 0.0080455345 5.3843039086 4.2062065926 0.0009320145 0.7500000000 0.0907016872 7.1482187465 5.3843039086 3.6104074484 0.5016349580 0.7500000000 0.0780383848 3.3815518541 5.3843039086 1.2975219122 0.2372686355 0.7500000000 0.0280667103 10.8975536922 5.3843039086 1.2887946381 0.7643805437 0.7500000000 0.0280725671 9.8778529618 1.7947679695 34.2969200874 0.6957528595 0.2500000000 0.7398243586 5.7600158101 1.7947679695 35.7140936850 0.4070843775 0.2500000000 0.7702775845 10.3689688045 5.3843039086 37.0411502968 0.7304357624 0.7500000000 0.7990128621 3.6957576109 5.3843039086 37.2183901542 0.2624452296 0.7500000000 0.8026625235 -0.1383522863 5.3843039086 39.5114219766 -0.0062482967 0.7500000000 0.8520098400 7.1900621835 5.3843039086 40.1632291093 0.5077654765 0.7500000000 0.8662544355 -0.0658604177 1.7947679695 42.1680410400 -0.0009320145 0.2500000000 0.9092983128 7.0528022268 1.7947679695 42.7467681401 0.4983650420 0.2500000000 0.9219616152 10.8194691193 1.7947679695 45.0596536763 0.7627313645 0.2500000000 0.9719332897 3.3034672812 1.7947679695 45.0683809505 0.2356194563 0.2500000000 0.9719274329 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4407 0.0000 0.0002 14.2588 -0.0000 -0.0578 0.0000 0.8752 0.0000 -0.0000 7.1791 0.0000 0.0005 -0.0000 0.1355 -0.0171 -0.0000 46.3742 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.25885 a2= 7.17907 a3= 46.37428 a.u. a = 90.00000 b = 90.14003 g = 90.00000 deg. axis angle 18.94524 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4407 0.0000 0.0002 14.2588 -0.0000 -0.0578 0.0000 0.8752 0.0000 -0.0000 7.1791 0.0000 0.0005 -0.0000 0.1355 -0.0171 -0.0000 46.3742 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.323168012 5.384303909 12.060255501 0.000000000 2 8.441005163 5.384303909 10.643081903 0.000000000 3 3.832052169 1.794767970 9.316025292 0.000000000 4 10.505263362 1.794767970 9.138785434 0.000000000 5 0.080537403 1.794767970 6.862825656 0.000000000 6 7.010958790 1.794767970 6.193946479 0.000000000 7 0.008045535 5.384303909 4.206206593 0.000000000 8 7.148218747 5.384303909 3.610407448 0.000000000 9 3.381551854 5.384303909 1.297521912 0.000000000 10 10.897553692 5.384303909 1.288794638 0.000000000 11 9.877852962 1.794767970 34.296920087 0.000000000 12 5.760015810 1.794767970 35.714093685 0.000000000 13 10.368968805 5.384303909 37.041150297 0.000000000 14 3.695757611 5.384303909 37.218390154 0.000000000 15 -0.138352286 5.384303909 39.511421977 0.000000000 16 7.190062184 5.384303909 40.163229109 0.000000000 17 -0.065860418 1.794767970 42.168041040 0.000000000 18 7.052802227 1.794767970 42.746768140 0.000000000 19 10.819469119 1.794767970 45.059653676 0.000000000 20 3.303467281 1.794767970 45.068380950 0.000000000 === Symmetrized internal coordinates === 1 0.304247140 0.750000000 0.260175641 2 0.592915622 0.750000000 0.229722416 3 0.269564238 0.250000000 0.200987138 4 0.737554770 0.250000000 0.197337476 5 0.006248297 0.250000000 0.147990160 6 0.492234524 0.250000000 0.133745565 7 0.000932015 0.750000000 0.090701687 8 0.501634958 0.750000000 0.078038385 9 0.237268636 0.750000000 0.028066710 10 0.764380544 0.750000000 0.028072567 11 0.695752860 0.250000000 0.739824359 12 0.407084378 0.250000000 0.770277584 13 0.730435762 0.750000000 0.799012862 14 0.262445230 0.750000000 0.802662524 15 -0.006248297 0.750000000 0.852009840 16 0.507765476 0.750000000 0.866254435 17 -0.000932015 0.250000000 0.909298313 18 0.498365042 0.250000000 0.921961615 19 0.762731364 0.250000000 0.971933290 20 0.235619456 0.250000000 0.971927433 === Lattice parameters === a ,b ,c = 14.25884608 7.17907188 46.37428367 Bohr alpha,beta,gamma = 90.00000000 90.14003071 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 3.5895 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 3.5895 -0.0000 -1.0000 -0.0000 0.5000 0.0000 -0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 60 KNXP,KNYP,KNZP = 19 10 60 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 60 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5155 41047 41047 !pwBS kgp_reduced = 41047 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 41047 !kgp = 41047 !kgp_reduced = 41047 !|| ista_kngp, iend_kngp = 1, 2053, mp_kngp = 2053, kngp = 41047 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 629 n_rGpv = 19 10 60 mmdim = 38 20 120 !pwBS: g_list size = 38 20 120 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 59084544 106713408 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 108037824 104821120 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1101 -0.3282 0.0676 -0.2500 -0.3750 0.5000 0.5000 2 -0.1101 -0.1094 0.0676 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5159 5159 6425 !# JJT(=sum(iba)) = 10271 MEAN GRV = 3.99991131 !# pwbs kg_gamma = 0 ! iba( 1) = 5112, nbase( 5112, 1) = 6425 ! iba( 2) = 5159, nbase( 5159, 2) = 5809 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2053, mp_kgpm = 2053, kgpm = 41047 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5112 <> !|| ik = 2 iba( 2) = 5159 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002011320029 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2011320029D-02 alf = 2.166667 aamin = 13.000000 ! kg = 41047 newldg = 13619 Ewald sum = 0.220360738064D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 16 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.87300 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 15 m_ES_Vnonlocal_W 0.03600 8 3 4 13 m_ES_WF_in_Rspace(1) 0.03000 42 4 5 11 betar_dot_Psi 0.02800 12 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01700 1 7 8 10 modified_gram_schmidt 0.01500 4 8 9 16 evolve_WFs_in_subspace 0.01400 2 9 10 12 energy_eigen_values 0.01100 4 10 11 4 m_PP_local_part 0.01000 1 11 12 22 m_CD_softpart 0.00700 1 12 13 1 m_IS_symm_check_of_pos 0.00100 1 13 14 23 m_CD_hardpart 0.00100 1 14 15 25 m_CD_mix_pulay 0.00100 1 15 16 9 m_ESlhxc_potential 0.00100 2 16 <> ---- iteration(total, unitcell, ionic, elelctronic) = 3189 77 1 1 ---- TOTAL ENERGY FOR 3189 -TH ITER= -47.430438555634 edel = 0.311747D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.526441819120 HA= 220.970393262401 XC= -21.851599383362 LO= -535.816238985511 NL= 17.379826668213 EW= 220.360738063505 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1327, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 3189) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06100 23.55 6 1 2 17 decide_correction_vector 0.05700 22.01 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04100 15.83 54 3 4 20 prepare_Hloc_phi 0.03800 14.67 6 4 5 15 m_ES_Vnonlocal_W 0.03400 13.13 8 5 6 11 betar_dot_Psi 0.02800 10.81 10 6 7 8 m_XC_cal_potential 0.02400 9.27 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.79 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.25 6 9 10 22 m_CD_softpart 0.00700 2.70 1 10 Total cputime of ( 3189 )-th iteration 0.25900 / 691.196 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3190 77 1 2 ---- TOTAL ENERGY FOR 3190 -TH ITER= -75.952485962762 edel = -0.285220D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.683498033239 HA= 317.932622131162 XC= -24.270477924373 LO= -643.470126509184 NL= 20.811668988886 EW= 220.360738063505 PC= 0.000000000000 EN= -0.000408745997 PHYSICALLY CORRECT ENERGY = -75.952281589763 ### Warning(4202): Number of <> = 105, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3191 77 1 3 ---- TOTAL ENERGY FOR 3191 -TH ITER= -77.752442990997 edel = -0.179996D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.683769066359 HA= 313.275597898057 XC= -24.397084313343 LO= -638.375313955707 NL= 19.699850250132 EW= 220.360738063505 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3192 77 1 4 ---- TOTAL ENERGY FOR 3192 -TH ITER= -78.194497042459 edel = -0.442054D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.225344745545 HA= 310.071787321548 XC= -24.282123499330 LO= -634.494689705504 NL= 18.924446031776 EW= 220.360738063505 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3193 77 1 5 ---- TOTAL ENERGY FOR 3193 -TH ITER= -78.434059690415 edel = -0.239563D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.342635460493 HA= 306.223520439524 XC= -23.966286162331 LO= -629.051400225257 NL= 17.656732733650 EW= 220.360738063505 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3194 77 1 6 ---- TOTAL ENERGY FOR 3194 -TH ITER= -78.464767391054 edel = -0.307077D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.338814999379 HA= 305.488590021412 XC= -23.962643408172 LO= -628.299096552495 NL= 17.608829485315 EW= 220.360738063505 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3195 77 1 7 ---- TOTAL ENERGY FOR 3195 -TH ITER= -78.514967198991 edel = -0.501998D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.329279631349 HA= 303.622447099780 XC= -23.959207127089 LO= -626.366182626024 NL= 17.497957759488 EW= 220.360738063505 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3196 77 1 8 ---- TOTAL ENERGY FOR 3196 -TH ITER= -78.531678466519 edel = -0.167113D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.285880396830 HA= 302.902043299297 XC= -23.943145114621 LO= -625.593219686125 NL= 17.456024574594 EW= 220.360738063505 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 118, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3197 77 1 9 ---- TOTAL ENERGY FOR 3197 -TH ITER= -78.575162186347 edel = -0.434837D-01 : SOLVER = SUBMAT + RMM3 KI= 30.199783217371 HA= 300.205326880492 XC= -23.910475111967 LO= -622.868520542100 NL= 17.437985306352 EW= 220.360738063505 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 982, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 3197) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 20.75 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02900 18.24 36 2 3 11 betar_dot_Psi 0.02400 15.09 10 3 4 8 m_XC_cal_potential 0.02300 14.47 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.43 2 5 6 10 modified_gram_schmidt 0.01200 7.55 2 6 7 22 m_CD_softpart 0.00700 4.40 1 7 8 12 energy_eigen_values 0.00600 3.77 2 8 9 25 m_CD_mix_pulay 0.00100 0.63 1 9 Total cputime of ( 3197 )-th iteration 0.15900 / 693.171 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3198 77 1 10 ---- TOTAL ENERGY FOR 3198 -TH ITER= -78.587372690498 edel = -0.122105D-01 : SOLVER = SUBMAT + RMM3 KI= 30.149896912296 HA= 298.833297504393 XC= -23.892410220049 LO= -621.454991218162 NL= 17.416096267517 EW= 220.360738063505 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 244, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3199 77 1 11 ---- TOTAL ENERGY FOR 3199 -TH ITER= -78.589820096676 edel = -0.244741D-02 : SOLVER = SUBMAT + RMM3 KI= 30.154541835928 HA= 298.973113953672 XC= -23.893817691121 LO= -621.602652262622 NL= 17.418256003960 EW= 220.360738063505 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2478, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3200 77 1 12 ---- TOTAL ENERGY FOR 3200 -TH ITER= -78.593245253496 edel = -0.342516D-02 : SOLVER = SUBMAT + RMM3 KI= 30.149176156224 HA= 298.158794697196 XC= -23.890766619643 LO= -620.783937247154 NL= 17.412749696375 EW= 220.360738063505 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3617, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3201 77 1 13 ---- TOTAL ENERGY FOR 3201 -TH ITER= -78.601968483400 edel = -0.872323D-02 : SOLVER = SUBMAT + RMM3 KI= 30.114216781004 HA= 296.893644649243 XC= -23.877210969201 LO= -619.495435500953 NL= 17.402078493002 EW= 220.360738063505 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4419, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3202 77 1 14 ---- TOTAL ENERGY FOR 3202 -TH ITER= -78.604180347319 edel = -0.221186D-02 : SOLVER = SUBMAT + RMM3 KI= 30.087572445525 HA= 295.974340773856 XC= -23.865969759091 LO= -618.552227853034 NL= 17.391365981918 EW= 220.360738063505 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3943, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3203 77 1 15 ---- TOTAL ENERGY FOR 3203 -TH ITER= -78.604571936624 edel = -0.391589D-03 : SOLVER = SUBMAT + RMM3 KI= 30.060752795612 HA= 295.641570338712 XC= -23.855707617375 LO= -618.185803970878 NL= 17.373878453800 EW= 220.360738063505 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3012, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3204 77 1 16 ---- TOTAL ENERGY FOR 3204 -TH ITER= -78.604635193275 edel = -0.632567D-04 : SOLVER = SUBMAT + RMM3 KI= 30.056698136528 HA= 295.862767844812 XC= -23.854768997996 LO= -618.404659561324 NL= 17.374589321200 EW= 220.360738063505 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 123, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3205 77 1 17 ---- TOTAL ENERGY FOR 3205 -TH ITER= -78.604792381176 edel = -0.157188D-03 : SOLVER = SUBMAT + RMM3 KI= 30.062726018294 HA= 296.077912874987 XC= -23.857629388496 LO= -618.624519293017 NL= 17.375979343551 EW= 220.360738063505 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3206 77 1 18 ---- TOTAL ENERGY FOR 3206 -TH ITER= -78.604835589446 edel = -0.432083D-04 : SOLVER = SUBMAT + RMM3 KI= 30.062552468550 HA= 296.084889606554 XC= -23.857474346703 LO= -618.632004328675 NL= 17.376462947323 EW= 220.360738063505 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3207 77 1 19 ---- TOTAL ENERGY FOR 3207 -TH ITER= -78.605046748420 edel = -0.211159D-03 : SOLVER = SUBMAT + RMM3 KI= 30.055624201024 HA= 295.859561517962 XC= -23.854625629312 LO= -618.400149709533 NL= 17.373804807933 EW= 220.360738063505 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3208 77 1 20 ---- TOTAL ENERGY FOR 3208 -TH ITER= -78.605059155483 edel = -0.124071D-04 : SOLVER = SUBMAT + RMM3 KI= 30.054916602234 HA= 295.805316888812 XC= -23.854346655783 LO= -618.345428448253 NL= 17.373744394001 EW= 220.360738063505 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3209 77 1 21 ---- TOTAL ENERGY FOR 3209 -TH ITER= -78.605060254935 edel = -0.109945D-05 : SOLVER = SUBMAT + RMM3 KI= 30.053981062265 HA= 295.767269728402 XC= -23.853940815852 LO= -618.306472612225 NL= 17.373364318969 EW= 220.360738063505 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3210 77 1 22 ---- TOTAL ENERGY FOR 3210 -TH ITER= -78.605061048905 edel = -0.793969D-06 : SOLVER = SUBMAT + RMM3 KI= 30.053962776281 HA= 295.760925748502 XC= -23.853928624909 LO= -618.300255304857 NL= 17.373496292573 EW= 220.360738063505 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3211 77 1 23 ---- TOTAL ENERGY FOR 3211 -TH ITER= -78.605062977354 edel = -0.192845D-05 : SOLVER = SUBMAT + RMM3 KI= 30.054206325458 HA= 295.770033236052 XC= -23.854026353361 LO= -618.309628469375 NL= 17.373614220367 EW= 220.360738063505 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3212 77 1 24 ---- TOTAL ENERGY FOR 3212 -TH ITER= -78.605064063206 edel = -0.108585D-05 : SOLVER = SUBMAT + RMM3 KI= 30.054483053671 HA= 295.779227472916 XC= -23.854130509859 LO= -618.319138988457 NL= 17.373756845019 EW= 220.360738063505 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3213 77 1 25 ---- TOTAL ENERGY FOR 3213 -TH ITER= -78.605064562117 edel = -0.498911D-06 : SOLVER = SUBMAT + RMM3 KI= 30.054666325245 HA= 295.791563462218 XC= -23.854199083695 LO= -618.331618085849 NL= 17.373784756459 EW= 220.360738063505 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3214 77 1 26 ---- TOTAL ENERGY FOR 3214 -TH ITER= -78.605064549664 edel = 0.124523D-07 : SOLVER = SUBMAT + RMM3 KI= 30.054796507724 HA= 295.799275671006 XC= -23.854247285506 LO= -618.339468332437 NL= 17.373840826043 EW= 220.360738063505 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3215 77 1 27 ---- TOTAL ENERGY FOR 3215 -TH ITER= -78.605064675584 edel = -0.125919D-06 : SOLVER = SUBMAT + RMM3 KI= 30.054733592409 HA= 295.794723429363 XC= -23.854221148224 LO= -618.334859108136 NL= 17.373820495500 EW= 220.360738063505 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3216 77 1 28 ---- TOTAL ENERGY FOR 3216 -TH ITER= -78.605064717552 edel = -0.419680D-07 : SOLVER = SUBMAT + RMM3 KI= 30.054704865080 HA= 295.793878859667 XC= -23.854209170580 LO= -618.333979138238 NL= 17.373801803014 EW= 220.360738063505 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3217 77 1 29 ---- TOTAL ENERGY FOR 3217 -TH ITER= -78.605064752194 edel = -0.346424D-07 : SOLVER = SUBMAT + RMM3 KI= 30.054637367443 HA= 295.791872309089 XC= -23.854182706960 LO= -618.331897092430 NL= 17.373767307160 EW= 220.360738063505 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3218 77 1 30 ---- TOTAL ENERGY FOR 3218 -TH ITER= -78.605064761489 edel = -0.929538D-08 : SOLVER = SUBMAT + RMM3 KI= 30.054613806552 HA= 295.791154813216 XC= -23.854173175172 LO= -618.331162652350 NL= 17.373764382760 EW= 220.360738063505 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3219 77 1 31 ---- TOTAL ENERGY FOR 3219 -TH ITER= -78.605064769157 edel = -0.766715D-08 : SOLVER = SUBMAT + RMM3 KI= 30.054612683269 HA= 295.790804258542 XC= -23.854172698874 LO= -618.330811954157 NL= 17.373764878557 EW= 220.360738063505 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3220 77 1 32 ---- TOTAL ENERGY FOR 3220 -TH ITER= -78.605064773729 edel = -0.457214D-08 : SOLVER = SUBMAT + RMM3 KI= 30.054623811751 HA= 295.791156200117 XC= -23.854176680763 LO= -618.331176576971 NL= 17.373770408632 EW= 220.360738063505 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3221 77 1 33 ---- TOTAL ENERGY FOR 3221 -TH ITER= -78.605064777031 edel = -0.330215D-08 : SOLVER = SUBMAT + RMM3 KI= 30.054625494777 HA= 295.791336080819 XC= -23.854177443889 LO= -618.331357114336 NL= 17.373770142092 EW= 220.360738063505 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3222 77 1 34 ---- TOTAL ENERGY FOR 3222 -TH ITER= -78.605064778404 edel = -0.137283D-08 : SOLVER = SUBMAT + RMM3 KI= 30.054619712962 HA= 295.791348055278 XC= -23.854175486278 LO= -618.331363748699 NL= 17.373768624828 EW= 220.360738063505 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1373D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 3222 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.323168 5.384304 12.060256 -0.000214 0.000000 0.001002 0.001025 !forc 2 11 9.877853 1.794768 34.296920 0.000214 0.000000 -0.001002 0.001025 !forc 3 2 8.441005 5.384304 10.643082 -0.000278 0.000000 0.000724 0.000776 !forc 4 12 5.760016 1.794768 35.714094 0.000278 0.000000 -0.000724 0.000776 !forc 5 3 3.832052 1.794768 9.316025 -0.000106 0.000000 0.000666 0.000675 !forc 6 13 10.368969 5.384304 37.041150 0.000106 0.000000 -0.000666 0.000675 !forc 7 5 0.080537 1.794768 6.862826 0.000042 0.000000 0.000563 0.000564 !forc 8 15 -0.138352 5.384304 39.511422 -0.000042 0.000000 -0.000563 0.000564 !forc 9 14 3.695758 5.384304 37.218390 0.000061 0.000000 -0.000549 0.000553 !forc 10 4 10.505263 1.794768 9.138785 -0.000061 0.000000 0.000549 0.000553 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 41047 newldg = 13619 Ewald sum = 0.220175552263D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 3222) >> no id subroutine name time(sec) r(%) count no(2) 1 8 m_XC_cal_potential 0.03500 16.83 3 1 2 15 m_ES_Vnonlocal_W 0.03400 16.35 8 2 3 13 m_ES_WF_in_Rspace(1) 0.03300 15.87 42 3 4 11 betar_dot_Psi 0.02800 13.46 12 4 5 16 evolve_WFs_in_subspace 0.01600 7.69 2 5 6 26 m_Force_term_drv_of_flmt 0.01600 7.69 1 6 7 10 modified_gram_schmidt 0.01400 6.73 4 7 8 12 energy_eigen_values 0.01000 4.81 4 8 9 22 m_CD_softpart 0.00700 3.37 1 9 10 25 m_CD_mix_pulay 0.00100 0.48 1 10 Total cputime of ( 3222 )-th iteration 0.20800 / 697.216 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3223 77 2 1 ---- TOTAL ENERGY FOR 3223 -TH ITER= -78.605086137510 edel = -0.213591D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.051384318685 HA= 295.610315277814 XC= -23.852856493364 LO= -617.962157532592 NL= 17.372676028625 EW= 220.175552263322 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 3223) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06200 23.94 6 1 2 17 decide_correction_vector 0.05700 22.01 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 16.99 54 3 4 20 prepare_Hloc_phi 0.03800 14.67 6 4 5 15 m_ES_Vnonlocal_W 0.03500 13.51 8 5 6 11 betar_dot_Psi 0.02700 10.42 10 6 7 8 m_XC_cal_potential 0.02400 9.27 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.79 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.25 6 9 10 22 m_CD_softpart 0.00700 2.70 1 10 Total cputime of ( 3223 )-th iteration 0.25900 / 697.475 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3224 77 2 2 ---- TOTAL ENERGY FOR 3224 -TH ITER= -78.605086240215 edel = -0.102705D-06 : SOLVER = SUBMAT + PKOSUGI KI= 30.051281651063 HA= 295.600896926136 XC= -23.852822256008 LO= -617.952800814510 NL= 17.372805989783 EW= 220.175552263322 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3225 77 2 3 ---- TOTAL ENERGY FOR 3225 -TH ITER= -78.605086301067 edel = -0.608527D-07 : SOLVER = SUBMAT + RMM3 KI= 30.051328884713 HA= 295.602328640321 XC= -23.852841719032 LO= -617.954304788606 NL= 17.372850418215 EW= 220.175552263322 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 3225) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03500 22.01 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02700 16.98 36 2 3 11 betar_dot_Psi 0.02600 16.35 10 3 4 8 m_XC_cal_potential 0.02300 14.47 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.18 2 5 6 10 modified_gram_schmidt 0.01100 6.92 2 6 7 22 m_CD_softpart 0.00700 4.40 1 7 8 12 energy_eigen_values 0.00500 3.14 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 3225 )-th iteration 0.15900 / 697.893 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3226 77 2 4 ---- TOTAL ENERGY FOR 3226 -TH ITER= -78.605086349528 edel = -0.484605D-07 : SOLVER = SUBMAT + RMM3 KI= 30.051382633988 HA= 295.604599880150 XC= -23.852860480618 LO= -617.956637481132 NL= 17.372876834762 EW= 220.175552263322 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3227 77 2 5 ---- TOTAL ENERGY FOR 3227 -TH ITER= -78.605086382432 edel = -0.329038D-07 : SOLVER = SUBMAT + RMM3 KI= 30.051461221981 HA= 295.608868404659 XC= -23.852888857370 LO= -617.961015276082 NL= 17.372935861059 EW= 220.175552263322 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3228 77 2 6 ---- TOTAL ENERGY FOR 3228 -TH ITER= -78.605086384129 edel = -0.169729D-08 : SOLVER = SUBMAT + RMM3 KI= 30.051459490880 HA= 295.608763046329 XC= -23.852887476978 LO= -617.960909177024 NL= 17.372935469342 EW= 220.175552263322 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1697D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.962688597191D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 3228 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.322418 5.384304 12.063763 -0.000223 0.000000 0.000937 0.000963 !forc 2 11 9.878603 1.794768 34.293413 0.000223 0.000000 -0.000937 0.000963 !forc 3 2 8.440032 5.384304 10.645616 -0.000223 0.000000 0.000674 0.000710 !forc 4 12 5.760989 1.794768 35.711560 0.000223 0.000000 -0.000674 0.000710 !forc 5 3 3.831682 1.794768 9.318358 -0.000050 0.000000 0.000690 0.000692 !forc 6 13 10.369339 5.384304 37.038818 0.000050 0.000000 -0.000690 0.000692 !forc 7 4 10.505049 1.794768 9.140707 -0.000104 0.000000 0.000566 0.000575 !forc 8 14 3.695972 5.384304 37.216468 0.000104 0.000000 -0.000566 0.000575 !forc 9 6 7.010899 1.794768 6.195809 -0.000035 0.000000 0.000481 0.000483 !forc 10 16 7.190122 5.384304 40.161366 0.000035 0.000000 -0.000481 0.000483 STRESS TENSOR KI 0.0041890273 -0.0000000000 0.0000067115 -0.0000000000 0.0042141490 0.0000000000 0.0000067115 0.0000000000 0.0042577933 STRESS TENSOR G1 -0.0004158833 0.0000000000 -0.0000044398 0.0000000000 -0.0004142497 -0.0000000000 -0.0000044398 -0.0000000000 -0.0004255102 STRESS TENSOR G2 0.0002947524 -0.0000000000 0.0000029493 -0.0000000000 0.0002946798 0.0000000000 0.0000029493 0.0000000000 0.0003005302 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014182892 0.0000000000 -0.0000000000 0.0000000000 -0.0014182892 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014182892 STRESS TENSOR XC -0.0015394202 0.0000000000 -0.0000014905 0.0000000000 -0.0015378591 -0.0000000000 -0.0000014905 -0.0000000000 -0.0015432692 STRESS TENSOR LO -0.1257675956 0.0000000000 0.0010009157 0.0000000000 -0.1277120293 0.0000000000 0.0010009157 0.0000000000 0.1214163575 STRESS TENSOR HA 0.0607658566 -0.0000000000 -0.0003194077 -0.0000000000 0.0615762844 -0.0000000000 -0.0003194077 -0.0000000000 -0.0600706183 STRESS TENSOR NL 0.0051315413 -0.0000000000 -0.0000528445 -0.0000000000 0.0051370485 0.0000000000 -0.0000528445 0.0000000000 0.0051041677 STRESS TENSOR EW 0.0572182969 -0.0000000000 -0.0006365105 -0.0000000000 0.0583308098 -0.0000000000 -0.0006365105 -0.0000000000 -0.0691680654 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000022936 -0.0000000000 -0.0000026260 -0.0000000000 0.0000084033 -0.0000000000 -0.0000026260 -0.0000000000 -0.0000036345 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000022936 -0.0000000000 -0.0000026260 -0.0000000000 0.0000084033 -0.0000000000 -0.0000026260 -0.0000000000 -0.0000036345 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.32241777 5.38430391 12.06376292 0.3041948 0.7500000 0.2602513 !ion 2 8.44003190 5.38430391 10.64561576 0.5928476 0.7500000 0.2297770 !ion 3 3.83168195 1.79476797 9.31835762 0.2695385 0.2500000 0.2010374 !ion 4 10.50504883 1.79476797 9.14070733 0.7375399 0.2500000 0.1973789 !ion 5 0.08068302 1.79476797 6.86479469 0.0062587 0.2500000 0.1480326 !ion 6 7.01089912 1.79476797 6.19580912 0.4922305 0.2500000 0.1337857 !ion 7 0.00777987 5.38430391 4.20695990 0.0009134 0.7500000 0.0907179 !ion 8 7.14802948 5.38430391 3.61108869 0.5016217 0.7500000 0.0780531 !ion 9 3.38175703 5.38430391 1.29814956 0.2372831 0.7500000 0.0280803 !ion 10 10.89764422 5.38430391 1.28940038 0.7643869 0.7500000 0.0280856 !ion 11 9.87860320 1.79476797 34.29341267 0.6958052 0.2500000 0.7397487 !ion 12 5.76098907 1.79476797 35.71155983 0.4071524 0.2500000 0.7702230 !ion 13 10.36933902 5.38430391 37.03881797 0.7304615 0.7500000 0.7989626 !ion 14 3.69597215 5.38430391 37.21646826 0.2624601 0.7500000 0.8026211 !ion 15 -0.13849790 5.38430391 39.50945294 -0.0062587 0.7500000 0.8519674 !ion 16 7.19012185 5.38430391 40.16136647 0.5077695 0.7500000 0.8662143 !ion 17 -0.06559475 1.79476797 42.16728773 -0.0009134 0.2500000 0.9092821 !ion 18 7.05299150 1.79476797 42.74608690 0.4983783 0.2500000 0.9219469 !ion 19 10.81926394 1.79476797 45.05902602 0.7627169 0.2500000 0.9719197 !ion 20 3.30337675 1.79476797 45.06777521 0.2356131 0.2500000 0.9719144 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05230529 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.003813 0.014761 0.021676 0.068895 0.080159 0.096781 ik = 2 0.027630 0.040652 0.047271 0.097069 0.098561 0.128369 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.03500 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02600 36 3 4 11 betar_dot_Psi 0.02500 10 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01400 2 6 7 10 modified_gram_schmidt 0.01100 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00500 2 9 10 28 m_Force_term_Elocal_and_Epc 0.00100 1 10 11 30 m_CD_wd_chgq 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.304195 0.750000 0.260251 4.3224 5.3843 12.0638 1 1 1 !** 2 0.592848 0.750000 0.229777 8.4400 5.3843 10.6456 1 1 1 !** 3 0.269538 0.250000 0.201037 3.8317 1.7948 9.3184 1 1 1 !** 4 0.737540 0.250000 0.197379 10.5050 1.7948 9.1407 1 1 1 !** 5 0.006259 0.250000 0.148033 0.0807 1.7948 6.8648 1 1 1 !** 6 0.492231 0.250000 0.133786 7.0109 1.7948 6.1958 1 1 1 !** 7 0.000913 0.750000 0.090718 0.0078 5.3843 4.2070 1 1 1 !** 8 0.501622 0.750000 0.078053 7.1480 5.3843 3.6111 1 1 1 !** 9 0.237283 0.750000 0.028080 3.3818 5.3843 1.2981 1 1 1 !** 10 0.764387 0.750000 0.028086 10.8976 5.3843 1.2894 1 1 1 !** 11 0.695805 0.250000 0.739749 9.8786 1.7948 34.2934 1 1 1 !** 12 0.407152 0.250000 0.770223 5.7610 1.7948 35.7116 1 1 1 !** 13 0.730462 0.750000 0.798963 10.3693 5.3843 37.0388 1 1 1 !** 14 0.262460 0.750000 0.802621 3.6960 5.3843 37.2165 1 1 1 !** 15 -0.006259 0.750000 0.851967 -0.1385 5.3843 39.5095 1 1 1 !** 16 0.507769 0.750000 0.866214 7.1901 5.3843 40.1614 1 1 1 !** 17 -0.000913 0.250000 0.909282 -0.0656 1.7948 42.1673 1 1 1 !** 18 0.498378 0.250000 0.921947 7.0530 1.7948 42.7461 1 1 1 !** 19 0.762717 0.250000 0.971920 10.8193 1.7948 45.0590 1 1 1 !** 20 0.235613 0.250000 0.971914 3.3034 1.7948 45.0678 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2588358565 -0.0000000000 -0.0170720441 b_vector -0.0000000000 7.1790718781 -0.0000000000 c_vector -0.0578148831 0.0000000000 46.3742476326 -- stress tensor obtained from iteration_unit_cell 77 -- -0.0000022936 -0.0000000000 -0.0000026260 -0.0000000000 0.0000084033 -0.0000000000 -0.0000026260 -0.0000000000 -0.0000036345 -- current cps and pos -- 4.3224177709 5.3843039086 12.0637629193 0.3041948312 0.7500000000 0.2602512550 8.4400319045 5.3843039086 10.6456157563 0.5928475874 0.7500000000 0.2297770297 3.8316819493 1.7947679695 9.3183576222 0.2695384773 0.2500000000 0.2010374221 10.5050488278 1.7947679695 9.1407073289 0.7375398926 0.2500000000 0.1973789142 0.0806830151 1.7947679695 6.8647946900 0.0062586809 0.2500000000 0.1480326235 7.0108991218 1.7947679695 6.1958091190 0.4922305018 0.2500000000 0.1337857284 0.0077798679 5.3843039086 4.2069599036 0.0009134486 0.7500000000 0.0907179246 7.1480294756 5.3843039086 3.6110886900 0.5016217436 0.7500000000 0.0780530700 3.3817570345 5.3843039086 1.2981495641 0.2372830801 0.7500000000 0.0280802501 10.8976442192 5.3843039086 1.2894003808 0.7643869455 0.7500000000 0.0280856315 9.8786032025 1.7947679695 34.2934126692 0.6958051688 0.2500000000 0.7397487450 5.7609890688 1.7947679695 35.7115598322 0.4071524126 0.2500000000 0.7702229703 10.3693390241 5.3843039086 37.0388179663 0.7304615227 0.7500000000 0.7989625779 3.6959721455 5.3843039086 37.2164682596 0.2624601074 0.7500000000 0.8026210858 -0.1384978982 5.3843039086 39.5094529427 -0.0062586809 0.7500000000 0.8519673765 7.1901218516 5.3843039086 40.1613664695 0.5077694982 0.7500000000 0.8662142716 -0.0655947510 1.7947679695 42.1672877290 -0.0009134486 0.2500000000 0.9092820754 7.0529914978 1.7947679695 42.7460868985 0.4983782564 0.2500000000 0.9219469300 10.8192639389 1.7947679695 45.0590260244 0.7627169199 0.2500000000 0.9719197499 3.3033767541 1.7947679695 45.0677752077 0.2356130545 0.2500000000 0.9719143685 -- max. stress : 0.0000084033 -- -- force acting on the unit cell -- a_vector -0.0000326594 -0.0000000000 -0.0000373820 b_vector 0.0000000000 0.0000603277 0.0000000000 c_vector -0.0001216473 0.0000000000 -0.0001683962 !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0008072253 -0.0000000000 0.0008834685 b_vector -0.0000000000 -0.0010519808 0.0000000000 c_vector 0.0028668417 0.0000000000 -0.0056906046 max: 0.0056906046 -- new lattice -- a_vector 14.2596430817 -0.0000000000 -0.0161885756 b_vector -0.0000000000 7.1780198973 -0.0000000000 c_vector -0.0549480414 0.0000000000 46.3685570281 -- new cps and pos -- 4.3234094238 5.3835149230 12.0625506789 0.3041948312 0.7500000000 0.2602512550 8.4411692005 5.3835149230 10.6448319483 0.5928475874 0.7500000000 0.2297770297 3.8324758700 1.7945049743 9.3174517265 0.2695384773 0.2500000000 0.2010374221 10.5062100428 1.7945049743 9.1402357169 0.7375398926 0.2500000000 0.1973789142 0.0811124534 1.7945049743 6.8639578242 0.0062586809 0.2500000000 0.1480326235 7.0116800052 1.7945049743 6.1954826675 0.4922305018 0.2500000000 0.1337857284 0.0080406791 5.3835149230 4.2064444708 0.0009134486 0.7500000000 0.0907179246 7.1486581631 5.3835149230 3.6110876879 0.5016217436 0.7500000000 0.0780530700 3.3820290770 5.3835149230 1.2981994027 0.2372830801 0.7500000000 0.0280802501 10.8983417687 5.3835149230 1.2899158684 0.7643869455 0.7500000000 0.0280856315 9.8812856165 1.7945049743 34.2898177736 0.6958051688 0.2500000000 0.7397487450 5.7635258398 1.7945049743 35.7075365042 0.4071524126 0.2500000000 0.7702229703 10.3722191703 5.3835149230 37.0349167260 0.7304615227 0.7500000000 0.7989625779 3.6984849975 5.3835149230 37.2121327356 0.2624601074 0.7500000000 0.8026210858 -0.1360604948 5.3835149230 39.5045992039 -0.0062586809 0.7500000000 0.8519673765 7.1930150351 5.3835149230 40.1568857850 0.5077694982 0.7500000000 0.8662142716 -0.0629887206 1.7945049743 42.1621125573 -0.0009134486 0.2500000000 0.9092820754 7.0560368772 1.7945049743 42.7412807646 0.4983782564 0.2500000000 0.9219469300 10.8226659633 1.7945049743 45.0541690498 0.7627169199 0.2500000000 0.9719197499 3.3063532716 1.7945049743 45.0624525841 0.2356130545 0.2500000000 0.9719143685 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4406 0.0000 0.0002 14.2596 -0.0000 -0.0549 0.0000 0.8753 0.0000 -0.0000 7.1780 0.0000 0.0005 -0.0000 0.1355 -0.0162 -0.0000 46.3686 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.25965 a2= 7.17802 a3= 46.36859 a.u. a = 90.00000 b = 90.13294 g = 90.00000 deg. axis angle 18.95017 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4406 0.0000 0.0002 14.2596 -0.0000 -0.0549 0.0000 0.8753 0.0000 -0.0000 7.1780 0.0000 0.0005 -0.0000 0.1355 -0.0162 -0.0000 46.3686 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.323409424 5.383514923 12.062550679 0.000000000 2 8.441169200 5.383514923 10.644831948 0.000000000 3 3.832475870 1.794504974 9.317451727 0.000000000 4 10.506210043 1.794504974 9.140235717 0.000000000 5 0.081112453 1.794504974 6.863957824 0.000000000 6 7.011680005 1.794504974 6.195482667 0.000000000 7 0.008040679 5.383514923 4.206444471 0.000000000 8 7.148658163 5.383514923 3.611087688 0.000000000 9 3.382029077 5.383514923 1.298199403 0.000000000 10 10.898341769 5.383514923 1.289915868 0.000000000 11 9.881285617 1.794504974 34.289817774 0.000000000 12 5.763525840 1.794504974 35.707536504 0.000000000 13 10.372219170 5.383514923 37.034916726 0.000000000 14 3.698484998 5.383514923 37.212132736 0.000000000 15 -0.136060495 5.383514923 39.504599204 0.000000000 16 7.193015035 5.383514923 40.156885785 0.000000000 17 -0.062988721 1.794504974 42.162112557 0.000000000 18 7.056036877 1.794504974 42.741280765 0.000000000 19 10.822665963 1.794504974 45.054169050 0.000000000 20 3.306353272 1.794504974 45.062452584 0.000000000 === Symmetrized internal coordinates === 1 0.304194831 0.750000000 0.260251255 2 0.592847587 0.750000000 0.229777030 3 0.269538477 0.250000000 0.201037422 4 0.737539893 0.250000000 0.197378914 5 0.006258681 0.250000000 0.148032623 6 0.492230502 0.250000000 0.133785728 7 0.000913449 0.750000000 0.090717925 8 0.501621744 0.750000000 0.078053070 9 0.237283080 0.750000000 0.028080250 10 0.764386946 0.750000000 0.028085631 11 0.695805169 0.250000000 0.739748745 12 0.407152413 0.250000000 0.770222970 13 0.730461523 0.750000000 0.798962578 14 0.262460107 0.750000000 0.802621086 15 -0.006258681 0.750000000 0.851967377 16 0.507769498 0.750000000 0.866214272 17 -0.000913449 0.250000000 0.909282075 18 0.498378256 0.250000000 0.921946930 19 0.762716920 0.250000000 0.971919750 20 0.235613054 0.250000000 0.971914369 === Lattice parameters === a ,b ,c = 14.25965227 7.17801990 46.36858959 Bohr alpha,beta,gamma = 90.00000000 90.13294335 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 3.5890 0.0000 1.0000 0.0000 0.5000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 3.5890 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 60 KNXP,KNYP,KNZP = 19 10 60 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 60 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5155 41043 41043 !pwBS kgp_reduced = 41043 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 41043 !kgp = 41043 !kgp_reduced = 41043 !|| ista_kngp, iend_kngp = 1, 2053, mp_kngp = 2053, kngp = 41043 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 629 n_rGpv = 19 10 60 mmdim = 38 20 120 !pwBS: g_list size = 38 20 120 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 108106624 109426880 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 104169792 107439296 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1101 -0.3283 0.0676 -0.2500 -0.3750 0.5000 0.5000 2 -0.1101 -0.1094 0.0676 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5157 5157 6425 !# JJT(=sum(iba)) = 10265 MEAN GRV = 3.99991595 !# pwbs kg_gamma = 0 ! iba( 1) = 5108, nbase( 5108, 1) = 6425 ! iba( 2) = 5157, nbase( 5157, 2) = 5809 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2053, mp_kgpm = 2053, kgpm = 41043 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5108 <> !|| ik = 2 iba( 2) = 5157 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002011747490 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2011747490D-02 alf = 2.166667 aamin = 13.000000 ! kg = 41043 newldg = 13619 Ewald sum = 0.220160837359D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 14 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.86500 1 1 2 8 m_XC_cal_potential 0.09400 4 2 3 15 m_ES_Vnonlocal_W 0.03500 8 3 4 11 betar_dot_Psi 0.03100 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03000 42 5 6 2 m_PP_vanderbilt_type 0.01700 2 6 7 10 modified_gram_schmidt 0.01600 4 7 8 26 m_Force_term_drv_of_flmt 0.01600 1 8 9 16 evolve_WFs_in_subspace 0.01400 2 9 10 12 energy_eigen_values 0.01100 4 10 11 4 m_PP_local_part 0.01000 1 11 12 22 m_CD_softpart 0.00700 1 12 13 28 m_Force_term_Elocal_and_Epc 0.00100 1 13 14 30 m_CD_wd_chgq 0.00100 1 14 <> ---- iteration(total, unitcell, ionic, elelctronic) = 3229 78 1 1 ---- TOTAL ENERGY FOR 3229 -TH ITER= -47.069786774056 edel = 0.315353D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.876682772687 HA= 221.098520709292 XC= -21.851136220178 LO= -536.319430858937 NL= 17.964805781953 EW= 220.160837359370 PC= 0.000000000000 EN= -0.000066318244 PHYSICALLY CORRECT ENERGY = -47.069753614934 ### Warning(4202): Number of <> = 1156, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 3229) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.31 6 1 2 17 decide_correction_vector 0.05400 20.77 6 2 3 15 m_ES_Vnonlocal_W 0.04200 16.15 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04100 15.77 54 4 5 20 prepare_Hloc_phi 0.03800 14.62 6 5 6 11 betar_dot_Psi 0.03100 11.92 10 6 7 8 m_XC_cal_potential 0.02300 8.85 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.38 2 8 9 22 m_CD_softpart 0.00700 2.69 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.31 6 10 Total cputime of ( 3229 )-th iteration 0.26000 / 699.713 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3230 78 1 2 ---- TOTAL ENERGY FOR 3230 -TH ITER= -76.066593261884 edel = -0.289968D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.787942946766 HA= 313.606140956000 XC= -24.281270990665 LO= -639.145083781031 NL= 20.804840247676 EW= 220.160837359370 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 59, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3231 78 1 3 ---- TOTAL ENERGY FOR 3231 -TH ITER= -77.809025387572 edel = -0.174243D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.657525875005 HA= 312.445717203850 XC= -24.395745457977 LO= -637.332905113310 NL= 19.655544745490 EW= 220.160837359370 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3232 78 1 4 ---- TOTAL ENERGY FOR 3232 -TH ITER= -78.202210171046 edel = -0.393185D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.212774898068 HA= 309.899531905866 XC= -24.280740482717 LO= -634.100191841456 NL= 18.905577989823 EW= 220.160837359370 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3233 78 1 5 ---- TOTAL ENERGY FOR 3233 -TH ITER= -78.415443406770 edel = -0.213233D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.350480936429 HA= 306.665382205885 XC= -23.968956129078 LO= -629.280042776643 NL= 17.656854997267 EW= 220.160837359370 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3234 78 1 6 ---- TOTAL ENERGY FOR 3234 -TH ITER= -78.448121435113 edel = -0.326780D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.345801617025 HA= 305.876226224375 XC= -23.964812050192 LO= -628.476142154637 NL= 17.609967568946 EW= 220.160837359370 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3235 78 1 7 ---- TOTAL ENERGY FOR 3235 -TH ITER= -78.529046468186 edel = -0.809250D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.329029953035 HA= 302.788273054521 XC= -23.960127530087 LO= -625.352948565903 NL= 17.505889260878 EW= 220.160837359370 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3236 78 1 8 ---- TOTAL ENERGY FOR 3236 -TH ITER= -78.544286833662 edel = -0.152404D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.274383902329 HA= 302.081172330582 XC= -23.939686310771 LO= -624.575038801537 NL= 17.454044686365 EW= 220.160837359370 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 85, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3237 78 1 9 ---- TOTAL ENERGY FOR 3237 -TH ITER= -78.577019578252 edel = -0.327327D-01 : SOLVER = SUBMAT + RMM3 KI= 30.184355932404 HA= 299.897477854014 XC= -23.904482019190 LO= -622.337793423086 NL= 17.422584718237 EW= 220.160837359370 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 896, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 3237) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 24.69 8 1 2 11 betar_dot_Psi 0.03200 19.75 10 2 3 13 m_ES_WF_in_Rspace(1) 0.03000 18.52 36 3 4 8 m_XC_cal_potential 0.02400 14.81 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.64 2 5 6 22 m_CD_softpart 0.00700 4.32 1 6 7 12 energy_eigen_values 0.00400 2.47 2 7 8 10 modified_gram_schmidt 0.00300 1.85 2 8 9 25 m_CD_mix_pulay 0.00100 0.62 1 9 Total cputime of ( 3237 )-th iteration 0.16200 / 701.700 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3238 78 1 10 ---- TOTAL ENERGY FOR 3238 -TH ITER= -78.587476241442 edel = -0.104567D-01 : SOLVER = SUBMAT + RMM3 KI= 30.140267553737 HA= 298.739171552787 XC= -23.888450535367 LO= -621.143284602343 NL= 17.403982430375 EW= 220.160837359370 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 426, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3239 78 1 11 ---- TOTAL ENERGY FOR 3239 -TH ITER= -78.591810632093 edel = -0.433439D-02 : SOLVER = SUBMAT + RMM3 KI= 30.143188203518 HA= 298.550149831392 XC= -23.889818046745 LO= -620.963626565944 NL= 17.407458586317 EW= 220.160837359370 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3199, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3240 78 1 12 ---- TOTAL ENERGY FOR 3240 -TH ITER= -78.595761484741 edel = -0.395085D-02 : SOLVER = SUBMAT + RMM3 KI= 30.143724162605 HA= 297.288223553178 XC= -23.889560549264 LO= -619.711177358780 NL= 17.412191348150 EW= 220.160837359370 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4082, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3241 78 1 13 ---- TOTAL ENERGY FOR 3241 -TH ITER= -78.602817054957 edel = -0.705557D-02 : SOLVER = SUBMAT + RMM3 KI= 30.107930639637 HA= 296.267325122141 XC= -23.874926462665 LO= -618.663918192939 NL= 17.399934479499 EW= 220.160837359370 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4366, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3242 78 1 14 ---- TOTAL ENERGY FOR 3242 -TH ITER= -78.602128713704 edel = 0.688341D-03 : SOLVER = SUBMAT + RMM3 KI= 30.070918843536 HA= 295.487109812373 XC= -23.858783693501 LO= -617.849603338261 NL= 17.387392302780 EW= 220.160837359370 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4436, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3243 78 1 15 ---- TOTAL ENERGY FOR 3243 -TH ITER= -78.604648882669 edel = -0.252017D-02 : SOLVER = SUBMAT + RMM3 KI= 30.061661762466 HA= 295.448897597214 XC= -23.856373427650 LO= -617.791727808089 NL= 17.372055634021 EW= 220.160837359370 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3071, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3244 78 1 16 ---- TOTAL ENERGY FOR 3244 -TH ITER= -78.604804971846 edel = -0.156089D-03 : SOLVER = SUBMAT + RMM3 KI= 30.063793869237 HA= 295.871501599299 XC= -23.857383827502 LO= -618.218876951219 NL= 17.375322978969 EW= 220.160837359370 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 943, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3245 78 1 17 ---- TOTAL ENERGY FOR 3245 -TH ITER= -78.604913215800 edel = -0.108244D-03 : SOLVER = SUBMAT + RMM3 KI= 30.060904883764 HA= 295.823414084213 XC= -23.856912043991 LO= -618.167780143947 NL= 17.374622644792 EW= 220.160837359370 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3246 78 1 18 ---- TOTAL ENERGY FOR 3246 -TH ITER= -78.604900220373 edel = 0.129954D-04 : SOLVER = SUBMAT + RMM3 KI= 30.059731755892 HA= 295.850128680688 XC= -23.856534514512 LO= -618.194810850289 NL= 17.375747348479 EW= 220.160837359370 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3247 78 1 19 ---- TOTAL ENERGY FOR 3247 -TH ITER= -78.604998893976 edel = -0.986736D-04 : SOLVER = SUBMAT + RMM3 KI= 30.056077139709 HA= 295.724756224597 XC= -23.854876126226 LO= -618.066040431549 NL= 17.374246940125 EW= 220.160837359370 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3248 78 1 20 ---- TOTAL ENERGY FOR 3248 -TH ITER= -78.605029745717 edel = -0.308517D-04 : SOLVER = SUBMAT + RMM3 KI= 30.053897975679 HA= 295.597310861327 XC= -23.853935164336 LO= -617.936820003351 NL= 17.373679225593 EW= 220.160837359370 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3249 78 1 21 ---- TOTAL ENERGY FOR 3249 -TH ITER= -78.605030730328 edel = -0.984611D-06 : SOLVER = SUBMAT + RMM3 KI= 30.053495772011 HA= 295.563780689999 XC= -23.853772667477 LO= -617.902936327591 NL= 17.373564443360 EW= 220.160837359370 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3250 78 1 22 ---- TOTAL ENERGY FOR 3250 -TH ITER= -78.605031938668 edel = -0.120834D-05 : SOLVER = SUBMAT + RMM3 KI= 30.053607440308 HA= 295.565577613456 XC= -23.853805594879 LO= -617.904849348055 NL= 17.373600591133 EW= 220.160837359370 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3251 78 1 23 ---- TOTAL ENERGY FOR 3251 -TH ITER= -78.605033200367 edel = -0.126170D-05 : SOLVER = SUBMAT + RMM3 KI= 30.053678805912 HA= 295.573990403032 XC= -23.853844060277 LO= -617.913362831228 NL= 17.373667122825 EW= 220.160837359370 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3252 78 1 24 ---- TOTAL ENERGY FOR 3252 -TH ITER= -78.605033990128 edel = -0.789761D-06 : SOLVER = SUBMAT + RMM3 KI= 30.053886065888 HA= 295.583756411971 XC= -23.853927508913 LO= -617.923421033057 NL= 17.373834714615 EW= 220.160837359370 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3253 78 1 25 ---- TOTAL ENERGY FOR 3253 -TH ITER= -78.605034400941 edel = -0.410813D-06 : SOLVER = SUBMAT + RMM3 KI= 30.054120340110 HA= 295.599861187919 XC= -23.854019439497 LO= -617.939761726274 NL= 17.373927877431 EW= 220.160837359370 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3254 78 1 26 ---- TOTAL ENERGY FOR 3254 -TH ITER= -78.605034396612 edel = 0.432901D-08 : SOLVER = SUBMAT + RMM3 KI= 30.054149667410 HA= 295.603052604228 XC= -23.854027027009 LO= -617.942979568875 NL= 17.373932568265 EW= 220.160837359370 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 3254) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 24.70 8 1 2 11 betar_dot_Psi 0.03100 18.67 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 16.27 36 3 4 8 m_XC_cal_potential 0.02700 16.27 2 4 5 16 evolve_WFs_in_subspace 0.01300 7.83 2 5 6 22 m_CD_softpart 0.00700 4.22 1 6 7 12 energy_eigen_values 0.00600 3.61 2 7 8 10 modified_gram_schmidt 0.00200 1.20 2 8 9 23 m_CD_hardpart 0.00100 0.60 1 9 10 25 m_CD_mix_pulay 0.00100 0.60 1 10 Total cputime of ( 3254 )-th iteration 0.16600 / 704.456 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3255 78 1 27 ---- TOTAL ENERGY FOR 3255 -TH ITER= -78.605034522931 edel = -0.126319D-06 : SOLVER = SUBMAT + RMM3 KI= 30.054050933678 HA= 295.596603598502 XC= -23.853988216886 LO= -617.936421808209 NL= 17.373883610615 EW= 220.160837359370 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3256 78 1 28 ---- TOTAL ENERGY FOR 3256 -TH ITER= -78.605034532461 edel = -0.952966D-08 : SOLVER = SUBMAT + RMM3 KI= 30.054074536130 HA= 295.599269073715 XC= -23.853997596997 LO= -617.939106828926 NL= 17.373888924248 EW= 220.160837359370 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3257 78 1 29 ---- TOTAL ENERGY FOR 3257 -TH ITER= -78.605034556870 edel = -0.244093D-07 : SOLVER = SUBMAT + RMM3 KI= 30.054050491840 HA= 295.597856177877 XC= -23.853988007627 LO= -617.937671085778 NL= 17.373880507448 EW= 220.160837359370 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3258 78 1 30 ---- TOTAL ENERGY FOR 3258 -TH ITER= -78.605034567879 edel = -0.110092D-07 : SOLVER = SUBMAT + RMM3 KI= 30.054024434300 HA= 295.596258460110 XC= -23.853978016843 LO= -617.936051209895 NL= 17.373874405080 EW= 220.160837359370 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3259 78 1 31 ---- TOTAL ENERGY FOR 3259 -TH ITER= -78.605034577741 edel = -0.986243D-08 : SOLVER = SUBMAT + RMM3 KI= 30.054009470896 HA= 295.595299964283 XC= -23.853972507827 LO= -617.935075488945 NL= 17.373866624482 EW= 220.160837359370 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3260 78 1 32 ---- TOTAL ENERGY FOR 3260 -TH ITER= -78.605034580475 edel = -0.273333D-08 : SOLVER = SUBMAT + RMM3 KI= 30.054015521916 HA= 295.595919332808 XC= -23.853974790351 LO= -617.935699932502 NL= 17.373867928285 EW= 220.160837359370 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3261 78 1 33 ---- TOTAL ENERGY FOR 3261 -TH ITER= -78.605034581430 edel = -0.955552D-09 : SOLVER = SUBMAT + RMM3 KI= 30.054011712471 HA= 295.595731002270 XC= -23.853973340698 LO= -617.935508975552 NL= 17.373867660709 EW= 220.160837359370 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.9556D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.100302953582D-02 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 3261 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.323409 5.383515 12.062551 -0.000224 0.000000 0.000978 0.001003 !forc 2 11 9.881286 1.794505 34.289818 0.000224 0.000000 -0.000978 0.001003 !forc 3 2 8.441169 5.383515 10.644832 -0.000262 0.000000 0.000706 0.000753 !forc 4 12 5.763526 1.794505 35.707537 0.000262 0.000000 -0.000706 0.000753 !forc 5 3 3.832476 1.794505 9.317452 -0.000084 0.000000 0.000678 0.000683 !forc 6 13 10.372219 5.383515 37.034917 0.000084 0.000000 -0.000678 0.000683 !forc 7 4 10.506210 1.794505 9.140236 -0.000086 0.000000 0.000558 0.000565 !forc 8 14 3.698485 5.383515 37.212133 0.000086 0.000000 -0.000558 0.000565 !forc 9 5 0.081112 1.794505 6.863958 0.000022 0.000000 0.000514 0.000514 !forc 10 15 -0.136060 5.383515 39.504599 -0.000022 0.000000 -0.000514 0.000514 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 41043 newldg = 13619 Ewald sum = 0.219978440991D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 3261) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 19.23 8 1 2 11 betar_dot_Psi 0.03700 17.79 12 2 3 8 m_XC_cal_potential 0.03500 16.83 3 3 4 13 m_ES_WF_in_Rspace(1) 0.03100 14.90 42 4 5 26 m_Force_term_drv_of_flmt 0.01600 7.69 1 5 6 16 evolve_WFs_in_subspace 0.01400 6.73 2 6 7 12 energy_eigen_values 0.01100 5.29 4 7 8 22 m_CD_softpart 0.00700 3.37 1 8 9 10 modified_gram_schmidt 0.00400 1.92 4 9 10 25 m_CD_mix_pulay 0.00200 0.96 1 10 Total cputime of ( 3261 )-th iteration 0.20800 / 705.635 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3262 78 2 1 ---- TOTAL ENERGY FOR 3262 -TH ITER= -78.605055195650 edel = -0.206142D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.050853997377 HA= 295.417174305708 XC= -23.852685074920 LO= -617.571638169488 NL= 17.372798754707 EW= 219.978440990967 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 3262) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05900 22.52 6 1 2 17 decide_correction_vector 0.05600 21.37 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04100 15.65 54 3 4 15 m_ES_Vnonlocal_W 0.04000 15.27 8 4 5 20 prepare_Hloc_phi 0.04000 15.27 6 5 6 11 betar_dot_Psi 0.03200 12.21 10 6 7 8 m_XC_cal_potential 0.02400 9.16 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.34 2 8 9 22 m_CD_softpart 0.00800 3.05 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.67 6 10 Total cputime of ( 3262 )-th iteration 0.26200 / 705.897 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3263 78 2 2 ---- TOTAL ENERGY FOR 3263 -TH ITER= -78.605055279728 edel = -0.840784D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.050759162800 HA= 295.408314764766 XC= -23.852653965090 LO= -617.562845826510 NL= 17.372929593338 EW= 219.978440990967 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3264 78 2 3 ---- TOTAL ENERGY FOR 3264 -TH ITER= -78.605055347260 edel = -0.675315D-07 : SOLVER = SUBMAT + RMM3 KI= 30.050813748248 HA= 295.409853463087 XC= -23.852675907286 LO= -617.564462789119 NL= 17.372975146844 EW= 219.978440990967 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 3264) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.47 8 1 2 11 betar_dot_Psi 0.03200 19.88 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 17.39 36 3 4 8 m_XC_cal_potential 0.02200 13.66 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.70 2 5 6 22 m_CD_softpart 0.00700 4.35 1 6 7 12 energy_eigen_values 0.00600 3.73 2 7 8 10 modified_gram_schmidt 0.00200 1.24 2 8 9 9 m_ESlhxc_potential 0.00100 0.62 1 9 10 23 m_CD_hardpart 0.00100 0.62 1 10 Total cputime of ( 3264 )-th iteration 0.16100 / 706.318 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3265 78 2 4 ---- TOTAL ENERGY FOR 3265 -TH ITER= -78.605055394228 edel = -0.469684D-07 : SOLVER = SUBMAT + RMM3 KI= 30.050859741563 HA= 295.412029451587 XC= -23.852691664397 LO= -617.566691488806 NL= 17.372997574858 EW= 219.978440990967 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3266 78 2 5 ---- TOTAL ENERGY FOR 3266 -TH ITER= -78.605055426289 edel = -0.320606D-07 : SOLVER = SUBMAT + RMM3 KI= 30.050934926140 HA= 295.416215422610 XC= -23.852718922731 LO= -617.570982685529 NL= 17.373054842255 EW= 219.978440990967 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3267 78 2 6 ---- TOTAL ENERGY FOR 3267 -TH ITER= -78.605055427963 edel = -0.167458D-08 : SOLVER = SUBMAT + RMM3 KI= 30.050932184900 HA= 295.416071438721 XC= -23.852717206937 LO= -617.570837455784 NL= 17.373054620170 EW= 219.978440990967 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1675D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.942989333741D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 3267 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.322625 5.383515 12.065973 -0.000223 0.000000 0.000916 0.000943 !forc 2 11 9.882070 1.794505 34.286396 0.000223 0.000000 -0.000916 0.000943 !forc 3 2 8.440253 5.383515 10.647303 -0.000221 0.000000 0.000669 0.000704 !forc 4 12 5.764442 1.794505 35.705066 0.000221 0.000000 -0.000669 0.000704 !forc 5 3 3.832182 1.794505 9.319824 -0.000049 0.000000 0.000682 0.000683 !forc 6 13 10.372514 5.383515 37.032545 0.000049 0.000000 -0.000682 0.000683 !forc 7 4 10.505911 1.794505 9.142189 -0.000110 0.000000 0.000559 0.000570 !forc 8 14 3.698784 5.383515 37.210180 0.000110 0.000000 -0.000559 0.000570 !forc 9 6 7.011578 1.794505 6.197262 -0.000044 0.000000 0.000476 0.000478 !forc 10 16 7.193117 5.383515 40.155106 0.000044 0.000000 -0.000476 0.000478 STRESS TENSOR KI 0.0041896859 0.0000000000 0.0000066269 0.0000000000 0.0042153842 0.0000000000 0.0000066269 0.0000000000 0.0042583680 STRESS TENSOR G1 -0.0004159658 -0.0000000000 -0.0000044409 -0.0000000000 -0.0004143348 -0.0000000000 -0.0000044409 -0.0000000000 -0.0004255737 STRESS TENSOR G2 0.0002948128 0.0000000000 0.0000029500 0.0000000000 0.0002947421 0.0000000000 0.0000029500 0.0000000000 0.0003005771 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014185841 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014185841 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014185841 STRESS TENSOR XC -0.0015397371 -0.0000000000 -0.0000014909 -0.0000000000 -0.0015381768 -0.0000000000 -0.0000014909 -0.0000000000 -0.0015435807 STRESS TENSOR LO -0.1257103646 -0.0000000000 0.0009861370 -0.0000000000 -0.1276571109 -0.0000000000 0.0009861370 -0.0000000000 0.1213584745 STRESS TENSOR HA 0.0607375872 0.0000000000 -0.0003120668 0.0000000000 0.0615489350 0.0000000000 -0.0003120668 0.0000000000 -0.0600424095 STRESS TENSOR NL 0.0051325410 0.0000000000 -0.0000528913 0.0000000000 0.0051381006 0.0000000000 -0.0000528913 0.0000000000 0.0051051924 STRESS TENSOR EW 0.0571877728 0.0000000000 -0.0006290171 0.0000000000 0.0583015656 0.0000000000 -0.0006290171 0.0000000000 -0.0691399711 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000025148 0.0000000000 -0.0000027021 0.0000000000 0.0000086978 -0.0000000000 -0.0000027021 -0.0000000000 -0.0000039264 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000025148 0.0000000000 -0.0000027021 0.0000000000 0.0000086978 -0.0000000000 -0.0000027021 -0.0000000000 -0.0000039264 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.32262505 5.38351492 12.06597254 0.3041401 0.7500000 0.2603250 !ion 2 8.44025314 5.38351492 10.64730295 0.5927836 0.7500000 0.2298303 !ion 3 3.83218152 1.79450497 9.31982370 0.2695180 0.2500000 0.2010886 !ion 4 10.50591060 1.79450497 9.14218866 0.7375191 0.2500000 0.1974210 !ion 5 0.08118884 1.79450497 6.86575605 0.0062642 0.2500000 0.1480714 !ion 6 7.01157833 1.79450497 6.19726214 0.4922235 0.2500000 0.1338241 !ion 7 0.00785350 5.38351492 4.20733196 0.0009004 0.7500000 0.0907371 !ion 8 7.14851653 5.38351492 3.61192456 0.5016119 0.7500000 0.0780711 !ion 9 3.38215165 5.38351492 1.29867501 0.2372917 0.7500000 0.0280905 !ion 10 10.89836503 5.38351492 1.29036777 0.7643886 0.7500000 0.0280954 !ion 11 9.88206999 1.79450497 34.28639592 0.6958599 0.2500000 0.7396750 !ion 12 5.76444190 1.79450497 35.70506551 0.4072164 0.2500000 0.7701697 !ion 13 10.37251352 5.38351492 37.03254475 0.7304820 0.7500000 0.7989114 !ion 14 3.69878444 5.38351492 37.21017979 0.2624809 0.7500000 0.8025790 !ion 15 -0.13613688 5.38351492 39.50280098 -0.0062642 0.7500000 0.8519286 !ion 16 7.19311671 5.38351492 40.15510632 0.5077765 0.7500000 0.8661759 !ion 17 -0.06280154 1.79450497 42.16122507 -0.0009004 0.2500000 0.9092629 !ion 18 7.05617851 1.79450497 42.74044390 0.4983881 0.2500000 0.9219289 !ion 19 10.82254339 1.79450497 45.05369344 0.7627083 0.2500000 0.9719095 !ion 20 3.30633001 1.79450497 45.06200068 0.2356114 0.2500000 0.9719046 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05418030 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.003865 0.014798 0.021707 0.068944 0.080206 0.096825 ik = 2 0.027675 0.040687 0.047308 0.097138 0.098640 0.128418 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.04200 8 2 3 11 betar_dot_Psi 0.03200 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02600 36 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01200 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00500 2 8 9 10 modified_gram_schmidt 0.00200 2 9 10 28 m_Force_term_Elocal_and_Epc 0.00100 1 10 11 30 m_CD_wd_chgq 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.304140 0.750000 0.260325 4.3226 5.3835 12.0660 1 1 1 !** 2 0.592784 0.750000 0.229830 8.4403 5.3835 10.6473 1 1 1 !** 3 0.269518 0.250000 0.201089 3.8322 1.7945 9.3198 1 1 1 !** 4 0.737519 0.250000 0.197421 10.5059 1.7945 9.1422 1 1 1 !** 5 0.006264 0.250000 0.148071 0.0812 1.7945 6.8658 1 1 1 !** 6 0.492224 0.250000 0.133824 7.0116 1.7945 6.1973 1 1 1 !** 7 0.000900 0.750000 0.090737 0.0079 5.3835 4.2073 1 1 1 !** 8 0.501612 0.750000 0.078071 7.1485 5.3835 3.6119 1 1 1 !** 9 0.237292 0.750000 0.028091 3.3822 5.3835 1.2987 1 1 1 !** 10 0.764389 0.750000 0.028095 10.8984 5.3835 1.2904 1 1 1 !** 11 0.695860 0.250000 0.739675 9.8821 1.7945 34.2864 1 1 1 !** 12 0.407216 0.250000 0.770170 5.7644 1.7945 35.7051 1 1 1 !** 13 0.730482 0.750000 0.798911 10.3725 5.3835 37.0325 1 1 1 !** 14 0.262481 0.750000 0.802579 3.6988 5.3835 37.2102 1 1 1 !** 15 -0.006264 0.750000 0.851929 -0.1361 5.3835 39.5028 1 1 1 !** 16 0.507776 0.750000 0.866176 7.1931 5.3835 40.1551 1 1 1 !** 17 -0.000900 0.250000 0.909263 -0.0628 1.7945 42.1612 1 1 1 !** 18 0.498388 0.250000 0.921929 7.0562 1.7945 42.7404 1 1 1 !** 19 0.762708 0.250000 0.971909 10.8225 1.7945 45.0537 1 1 1 !** 20 0.235611 0.250000 0.971905 3.3063 1.7945 45.0620 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2596430817 -0.0000000000 -0.0161885756 b_vector -0.0000000000 7.1780198973 -0.0000000000 c_vector -0.0549480414 0.0000000000 46.3685570281 -- stress tensor obtained from iteration_unit_cell 78 -- -0.0000025148 0.0000000000 -0.0000027021 0.0000000000 0.0000086978 -0.0000000000 -0.0000027021 -0.0000000000 -0.0000039264 -- current cps and pos -- 4.3226250537 5.3835149230 12.0659725351 0.3041401092 0.7500000000 0.2603250328 8.4402531380 5.3835149230 10.6473029471 0.5927835511 0.7500000000 0.2298302978 3.8321815222 1.7945049743 9.3198236975 0.2695180323 0.2500000000 0.2010885697 10.5059106003 1.7945049743 9.1421886584 0.7375190556 0.2500000000 0.1974210247 0.0811888419 1.7945049743 6.8657560456 0.0062641873 0.2500000000 0.1480714064 7.0115783289 1.7945049743 6.1972621369 0.4922235193 0.2500000000 0.1338241026 0.0078534984 5.3835149230 4.2073319604 0.0009003958 0.7500000000 0.0907370599 7.1485165324 5.3835149230 3.6119245563 0.5016118809 0.7500000000 0.0780711148 3.3821516501 5.3835149230 1.2986750136 0.2372917155 0.7500000000 0.0280905103 10.8983650311 5.3835149230 1.2903677716 0.7643886144 0.7500000000 0.0280953779 9.8820699866 1.7945049743 34.2863959174 0.6958598908 0.2500000000 0.7396749672 5.7644419023 1.7945049743 35.7050655054 0.4072164489 0.2500000000 0.7701697022 10.3725135181 5.3835149230 37.0325447550 0.7304819677 0.7500000000 0.7989114303 3.6987844400 5.3835149230 37.2101797941 0.2624809444 0.7500000000 0.8025789753 -0.1361368833 5.3835149230 39.5028009825 -0.0062641873 0.7500000000 0.8519285936 7.1931167114 5.3835149230 40.1551063155 0.5077764807 0.7500000000 0.8661758974 -0.0628015398 1.7945049743 42.1612250676 -0.0009003958 0.2500000000 0.9092629401 7.0561785079 1.7945049743 42.7404438961 0.4983881191 0.2500000000 0.9219288852 10.8225433902 1.7945049743 45.0536934389 0.7627082845 0.2500000000 0.9719094897 3.3063300092 1.7945049743 45.0620006809 0.2356113856 0.2500000000 0.9719046221 -- max. stress : 0.0000086978 -- -- force acting on the unit cell -- a_vector -0.0000358159 -0.0000000000 -0.0000384678 b_vector 0.0000000000 0.0000624329 0.0000000000 c_vector -0.0001251556 0.0000000000 -0.0001819124 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0009291289 -0.0000000000 0.0010197698 b_vector -0.0000000000 -0.0012197620 -0.0000000000 c_vector 0.0033093105 0.0000000000 -0.0064184895 max: 0.0064184895 -- new lattice -- a_vector 14.2605722107 -0.0000000000 -0.0151688058 b_vector -0.0000000000 7.1768001353 -0.0000000000 c_vector -0.0516387310 0.0000000000 46.3621385386 -- new cps and pos -- 4.3237691355 5.3826001015 12.0646117945 0.3041401092 0.7500000000 0.2603250328 8.4415644902 5.3826001015 10.6464322865 0.5927835511 0.7500000000 0.2298302978 3.8330974037 1.7942000338 9.3188078590 0.2695180323 0.2500000000 0.2010885697 10.5072491780 1.7942000338 9.1416736133 0.7375190556 0.2500000000 0.1974210247 0.0816846764 1.7942000338 6.8648120388 0.0062641873 0.2500000000 0.1480714064 7.0124785335 1.7942000338 6.1969051430 0.4922235193 0.2500000000 0.1338241026 0.0081546121 5.3826001015 4.2067504838 0.0009003958 0.7500000000 0.0907370599 7.1492409561 5.3826001015 3.6119349863 0.5016118809 0.7500000000 0.0780711148 3.3824650849 5.3826001015 1.2987366979 0.2372917155 0.7500000000 0.0280905103 10.8991682230 5.3826001015 1.2909669421 0.7643886144 0.7500000000 0.0280953779 9.8851643442 1.7942000338 34.2823579383 0.6958598908 0.2500000000 0.7396749672 5.7673689895 1.7942000338 35.7005374463 0.4072164489 0.2500000000 0.7701697022 10.3758360760 5.3826001015 37.0281618738 0.7304819677 0.7500000000 0.7989114303 3.7016843017 5.3826001015 37.2052961195 0.2624809444 0.7500000000 0.8025789753 -0.1333234074 5.3826001015 39.4973264997 -0.0062641873 0.7500000000 0.8519285936 7.1964549462 5.3826001015 40.1500645897 0.5077764807 0.7500000000 0.8661758974 -0.0597933431 1.7942000338 42.1553880548 -0.0009003958 0.2500000000 0.9092629401 7.0596925236 1.7942000338 42.7350347464 0.4983881191 0.2500000000 0.9219288852 10.8264683948 1.7942000338 45.0482330349 0.7627082845 0.2500000000 0.9719094897 3.3097652567 1.7942000338 45.0560027906 0.2356113856 0.2500000000 0.9719046221 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4406 0.0000 0.0001 14.2606 -0.0000 -0.0516 0.0000 0.8755 0.0000 -0.0000 7.1768 0.0000 0.0005 -0.0000 0.1355 -0.0152 -0.0000 46.3621 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.26058 a2= 7.17680 a3= 46.36217 a.u. a = 90.00000 b = 90.12476 g = 90.00000 deg. axis angle 18.95579 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4406 0.0000 0.0001 14.2606 -0.0000 -0.0516 0.0000 0.8755 0.0000 -0.0000 7.1768 0.0000 0.0005 -0.0000 0.1355 -0.0152 -0.0000 46.3621 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.323769135 5.382600101 12.064611794 0.000000000 2 8.441564490 5.382600101 10.646432286 0.000000000 3 3.833097404 1.794200034 9.318807859 0.000000000 4 10.507249178 1.794200034 9.141673613 0.000000000 5 0.081684676 1.794200034 6.864812039 0.000000000 6 7.012478534 1.794200034 6.196905143 0.000000000 7 0.008154612 5.382600101 4.206750484 0.000000000 8 7.149240956 5.382600101 3.611934986 0.000000000 9 3.382465085 5.382600101 1.298736698 0.000000000 10 10.899168223 5.382600101 1.290966942 0.000000000 11 9.885164344 1.794200034 34.282357938 0.000000000 12 5.767368990 1.794200034 35.700537446 0.000000000 13 10.375836076 5.382600101 37.028161874 0.000000000 14 3.701684302 5.382600101 37.205296119 0.000000000 15 -0.133323407 5.382600101 39.497326500 0.000000000 16 7.196454946 5.382600101 40.150064590 0.000000000 17 -0.059793343 1.794200034 42.155388055 0.000000000 18 7.059692524 1.794200034 42.735034746 0.000000000 19 10.826468395 1.794200034 45.048233035 0.000000000 20 3.309765257 1.794200034 45.056002791 0.000000000 === Symmetrized internal coordinates === 1 0.304140109 0.750000000 0.260325033 2 0.592783551 0.750000000 0.229830298 3 0.269518032 0.250000000 0.201088570 4 0.737519056 0.250000000 0.197421025 5 0.006264187 0.250000000 0.148071406 6 0.492223519 0.250000000 0.133824103 7 0.000900396 0.750000000 0.090737060 8 0.501611881 0.750000000 0.078071115 9 0.237291715 0.750000000 0.028090510 10 0.764388614 0.750000000 0.028095378 11 0.695859891 0.250000000 0.739674967 12 0.407216449 0.250000000 0.770169702 13 0.730481968 0.750000000 0.798911430 14 0.262480944 0.750000000 0.802578975 15 -0.006264187 0.750000000 0.851928594 16 0.507776481 0.750000000 0.866175897 17 -0.000900396 0.250000000 0.909262940 18 0.498388119 0.250000000 0.921928885 19 0.762708285 0.250000000 0.971909490 20 0.235611386 0.250000000 0.971904622 === Lattice parameters === a ,b ,c = 14.26058028 7.17680014 46.36216730 Bohr alpha,beta,gamma = 90.00000000 90.12476157 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 3.5884 0.0000 1.0000 0.0000 0.5000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 3.5884 -0.0000 -1.0000 -0.0000 0.5000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 60 KNXP,KNYP,KNZP = 19 10 60 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 60 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5155 41035 41035 !pwBS kgp_reduced = 41035 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 41035 !kgp = 41035 !kgp_reduced = 41035 !|| ista_kngp, iend_kngp = 1, 2052, mp_kngp = 2052, kngp = 41035 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 630 n_rGpv = 19 10 60 mmdim = 38 20 120 !pwBS: g_list size = 38 20 120 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 108756672 54269952 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 107451392 108770240 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1101 -0.3283 0.0676 -0.2500 -0.3750 0.5000 0.5000 2 -0.1101 -0.1094 0.0676 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5154 5154 6425 !# JJT(=sum(iba)) = 10261 MEAN GRV = 3.99982181 !# pwbs kg_gamma = 0 ! iba( 1) = 5107, nbase( 5107, 1) = 6425 ! iba( 2) = 5154, nbase( 5154, 2) = 5809 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2052, mp_kgpm = 2052, kgpm = 41035 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5107 <> !|| ik = 2 iba( 2) = 5154 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002012236527 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2012236527D-02 alf = 2.166667 aamin = 13.000000 ! kg = 41035 newldg = 13613 Ewald sum = 0.219962784697D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 14 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.87200 1 1 2 8 m_XC_cal_potential 0.08900 4 2 3 15 m_ES_Vnonlocal_W 0.04200 8 3 4 11 betar_dot_Psi 0.03600 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03000 42 5 6 2 m_PP_vanderbilt_type 0.01700 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 16 evolve_WFs_in_subspace 0.01200 2 8 9 4 m_PP_local_part 0.01100 1 9 10 12 energy_eigen_values 0.01000 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00500 4 12 13 28 m_Force_term_Elocal_and_Epc 0.00100 1 13 14 30 m_CD_wd_chgq 0.00100 1 14 <> ---- iteration(total, unitcell, ionic, elelctronic) = 3268 79 1 1 ---- TOTAL ENERGY FOR 3268 -TH ITER= -47.186675643576 edel = 0.314184D+02 : SOLVER = SUBMAT + PKOSUGI KI= 52.032231143466 HA= 221.074208109884 XC= -21.915558662906 LO= -536.052938799112 NL= 17.712597868457 EW= 219.962784696635 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1142, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 3268) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06300 24.32 6 1 2 17 decide_correction_vector 0.05400 20.85 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04100 15.83 54 3 4 20 prepare_Hloc_phi 0.04000 15.44 6 4 5 15 m_ES_Vnonlocal_W 0.03500 13.51 8 5 6 8 m_XC_cal_potential 0.02400 9.27 2 6 7 11 betar_dot_Psi 0.02100 8.11 10 7 8 16 evolve_WFs_in_subspace 0.01600 6.18 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.63 6 9 10 22 m_CD_softpart 0.00800 3.09 1 10 Total cputime of ( 3268 )-th iteration 0.25900 / 708.140 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3269 79 1 2 ---- TOTAL ENERGY FOR 3269 -TH ITER= -76.020881694615 edel = -0.288342D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.842610494075 HA= 312.857826931242 XC= -24.253979797591 LO= -638.271210096535 NL= 20.841536555242 EW= 219.962784696635 PC= 0.000000000000 EN= -0.000450477683 PHYSICALLY CORRECT ENERGY = -76.020656455774 ### Warning(4202): Number of <> = 101, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3270 79 1 3 ---- TOTAL ENERGY FOR 3270 -TH ITER= -77.726565780823 edel = -0.170568D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.727380584336 HA= 312.698909559209 XC= -24.396886001918 LO= -637.360509113272 NL= 19.641754494187 EW= 219.962784696635 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3271 79 1 4 ---- TOTAL ENERGY FOR 3271 -TH ITER= -78.168969543944 edel = -0.442404D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.235575629230 HA= 310.221888746679 XC= -24.281688344386 LO= -634.203968537498 NL= 18.896438265397 EW= 219.962784696635 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3272 79 1 5 ---- TOTAL ENERGY FOR 3272 -TH ITER= -78.428519337429 edel = -0.259550D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.363699812561 HA= 305.951084535679 XC= -23.972891972558 LO= -628.402089641561 NL= 17.668893231815 EW= 219.962784696635 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3273 79 1 6 ---- TOTAL ENERGY FOR 3273 -TH ITER= -78.460982322124 edel = -0.324630D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.353801915594 HA= 305.237702082798 XC= -23.967871659095 LO= -627.665792015465 NL= 17.618392657409 EW= 219.962784696635 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3274 79 1 7 ---- TOTAL ENERGY FOR 3274 -TH ITER= -78.517238422600 edel = -0.562561D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.314810758730 HA= 303.158874386502 XC= -23.953796350121 LO= -625.486356638765 NL= 17.486444724419 EW= 219.962784696635 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3275 79 1 8 ---- TOTAL ENERGY FOR 3275 -TH ITER= -78.539879497377 edel = -0.226411D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.256823470666 HA= 302.123634919129 XC= -23.932867812276 LO= -624.387461045348 NL= 17.437206273818 EW= 219.962784696635 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 259, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3276 79 1 9 ---- TOTAL ENERGY FOR 3276 -TH ITER= -78.588660318031 edel = -0.487808D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.166039369926 HA= 298.531707424481 XC= -23.899103573947 LO= -620.780829707708 NL= 17.430741472582 EW= 219.962784696635 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 922, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3277 79 1 10 ---- TOTAL ENERGY FOR 3277 -TH ITER= -78.594832287689 edel = -0.617197D-02 : SOLVER = SUBMAT + PKOSUGI KI= 30.147841461843 HA= 297.692930799632 XC= -23.892581697609 LO= -619.928176247891 NL= 17.422368699701 EW= 219.962784696635 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2549, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3278 79 1 11 ---- TOTAL ENERGY FOR 3278 -TH ITER= -78.597964992822 edel = -0.313271D-02 : SOLVER = SUBMAT + RMM3 KI= 30.125536488165 HA= 297.433458821360 XC= -23.882285579028 LO= -619.637982417530 NL= 17.400522997577 EW= 219.962784696635 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3058, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 3278) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03400 21.38 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02900 18.24 36 2 3 11 betar_dot_Psi 0.02400 15.09 10 3 4 8 m_XC_cal_potential 0.02300 14.47 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.81 2 5 6 10 modified_gram_schmidt 0.01200 7.55 2 6 7 22 m_CD_softpart 0.00700 4.40 1 7 8 12 energy_eigen_values 0.00600 3.77 2 8 9 9 m_ESlhxc_potential 0.00100 0.63 1 9 Total cputime of ( 3278 )-th iteration 0.15900 / 710.641 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3279 79 1 12 ---- TOTAL ENERGY FOR 3279 -TH ITER= -78.600645788208 edel = -0.268080D-02 : SOLVER = SUBMAT + RMM3 KI= 30.117137774223 HA= 296.955983349536 XC= -23.879213640065 LO= -619.159407779316 NL= 17.402069810779 EW= 219.962784696635 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4181, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3280 79 1 13 ---- TOTAL ENERGY FOR 3280 -TH ITER= -78.603552660101 edel = -0.290687D-02 : SOLVER = SUBMAT + RMM3 KI= 30.098984110816 HA= 296.159416190562 XC= -23.871375804739 LO= -618.356539068080 NL= 17.403177214705 EW= 219.962784696635 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4738, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3281 79 1 14 ---- TOTAL ENERGY FOR 3281 -TH ITER= -78.604360165481 edel = -0.807505D-03 : SOLVER = SUBMAT + RMM3 KI= 30.084254926905 HA= 295.881081975829 XC= -23.864969100286 LO= -618.056438709775 NL= 17.388926045213 EW= 219.962784696635 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2745, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3282 79 1 15 ---- TOTAL ENERGY FOR 3282 -TH ITER= -78.604609744489 edel = -0.249579D-03 : SOLVER = SUBMAT + RMM3 KI= 30.071992200705 HA= 295.850918080605 XC= -23.860496030641 LO= -618.012958577360 NL= 17.383149885568 EW= 219.962784696635 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2684, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3283 79 1 16 ---- TOTAL ENERGY FOR 3283 -TH ITER= -78.604842707175 edel = -0.232963D-03 : SOLVER = SUBMAT + RMM3 KI= 30.057066859184 HA= 295.428946012761 XC= -23.855140755349 LO= -617.572659622396 NL= 17.374160101990 EW= 219.962784696635 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3284 79 1 17 ---- TOTAL ENERGY FOR 3284 -TH ITER= -78.604959216560 edel = -0.116509D-03 : SOLVER = SUBMAT + RMM3 KI= 30.055149999544 HA= 295.517717564589 XC= -23.854667173628 LO= -617.657252540514 NL= 17.371308236814 EW= 219.962784696635 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3285 79 1 18 ---- TOTAL ENERGY FOR 3285 -TH ITER= -78.604978842445 edel = -0.196259D-04 : SOLVER = SUBMAT + RMM3 KI= 30.053493248825 HA= 295.469887997560 XC= -23.854019013725 LO= -617.608769010954 NL= 17.371643239215 EW= 219.962784696635 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3286 79 1 19 ---- TOTAL ENERGY FOR 3286 -TH ITER= -78.605000492265 edel = -0.216498D-04 : SOLVER = SUBMAT + RMM3 KI= 30.054052137162 HA= 295.402572857603 XC= -23.854106940709 LO= -617.544363936760 NL= 17.374060693806 EW= 219.962784696635 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3287 79 1 20 ---- TOTAL ENERGY FOR 3287 -TH ITER= -78.604998230412 edel = 0.226185D-05 : SOLVER = SUBMAT + RMM3 KI= 30.053361308301 HA= 295.358947790644 XC= -23.853788624352 LO= -617.500179865405 NL= 17.373876463765 EW= 219.962784696635 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3288 79 1 21 ---- TOTAL ENERGY FOR 3288 -TH ITER= -78.605003032766 edel = -0.480235D-05 : SOLVER = SUBMAT + RMM3 KI= 30.053856736918 HA= 295.382355400811 XC= -23.853967362630 LO= -617.524145164737 NL= 17.374112660238 EW= 219.962784696635 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3289 79 1 22 ---- TOTAL ENERGY FOR 3289 -TH ITER= -78.605004670713 edel = -0.163795D-05 : SOLVER = SUBMAT + RMM3 KI= 30.054021025161 HA= 295.393348197913 XC= -23.854006603490 LO= -617.535273140681 NL= 17.374121153750 EW= 219.962784696635 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3290 79 1 23 ---- TOTAL ENERGY FOR 3290 -TH ITER= -78.605005102346 edel = -0.431634D-06 : SOLVER = SUBMAT + RMM3 KI= 30.054082668953 HA= 295.402817703259 XC= -23.854032504715 LO= -617.544731295150 NL= 17.374073628672 EW= 219.962784696635 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3291 79 1 24 ---- TOTAL ENERGY FOR 3291 -TH ITER= -78.605005205667 edel = -0.103321D-06 : SOLVER = SUBMAT + RMM3 KI= 30.054036970843 HA= 295.406401252702 XC= -23.854018905736 LO= -617.548241276389 NL= 17.374032056278 EW= 219.962784696635 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3292 79 1 25 ---- TOTAL ENERGY FOR 3292 -TH ITER= -78.605005326312 edel = -0.120645D-06 : SOLVER = SUBMAT + RMM3 KI= 30.053938704259 HA= 295.403828833600 XC= -23.853980446625 LO= -617.545586430712 NL= 17.374009316531 EW= 219.962784696635 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3293 79 1 26 ---- TOTAL ENERGY FOR 3293 -TH ITER= -78.605005364800 edel = -0.384874D-07 : SOLVER = SUBMAT + RMM3 KI= 30.053894634717 HA= 295.402840063642 XC= -23.853965606782 LO= -617.544575535112 NL= 17.374016382100 EW= 219.962784696635 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 3293) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03500 20.59 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03000 17.65 36 2 3 8 m_XC_cal_potential 0.02800 16.47 2 3 4 11 betar_dot_Psi 0.02300 13.53 10 4 5 16 evolve_WFs_in_subspace 0.01400 8.24 2 5 6 10 modified_gram_schmidt 0.01300 7.65 2 6 7 22 m_CD_softpart 0.01100 6.47 1 7 8 12 energy_eigen_values 0.00500 2.94 2 8 9 23 m_CD_hardpart 0.00100 0.59 1 9 10 25 m_CD_mix_pulay 0.00100 0.59 1 10 Total cputime of ( 3293 )-th iteration 0.17000 / 713.034 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3294 79 1 27 ---- TOTAL ENERGY FOR 3294 -TH ITER= -78.605005381812 edel = -0.170123D-07 : SOLVER = SUBMAT + RMM3 KI= 30.053914985662 HA= 295.403703992776 XC= -23.853972211252 LO= -617.545461428970 NL= 17.374024583338 EW= 219.962784696635 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 3294) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03200 20.13 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02600 16.35 36 2 3 11 betar_dot_Psi 0.02600 16.35 10 3 4 8 m_XC_cal_potential 0.02400 15.09 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.43 2 5 6 10 modified_gram_schmidt 0.01100 6.92 2 6 7 22 m_CD_softpart 0.00700 4.40 1 7 8 12 energy_eigen_values 0.00400 2.52 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 10 25 m_CD_mix_pulay 0.00100 0.63 1 10 Total cputime of ( 3294 )-th iteration 0.15900 / 713.193 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3295 79 1 28 ---- TOTAL ENERGY FOR 3295 -TH ITER= -78.605005397868 edel = -0.160558D-07 : SOLVER = SUBMAT + RMM3 KI= 30.053934932231 HA= 295.403754659689 XC= -23.853978754979 LO= -617.545541187916 NL= 17.374040256472 EW= 219.962784696635 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3296 79 1 29 ---- TOTAL ENERGY FOR 3296 -TH ITER= -78.605005404840 edel = -0.697287D-08 : SOLVER = SUBMAT + RMM3 KI= 30.053907784475 HA= 295.402669794476 XC= -23.853967957353 LO= -617.544428098790 NL= 17.374028375717 EW= 219.962784696635 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3297 79 1 30 ---- TOTAL ENERGY FOR 3297 -TH ITER= -78.605005393923 edel = 0.109178D-07 : SOLVER = SUBMAT + RMM3 KI= 30.053908089102 HA= 295.402730431620 XC= -23.853968021786 LO= -617.544485775573 NL= 17.374025186080 EW= 219.962784696635 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3298 79 1 31 ---- TOTAL ENERGY FOR 3298 -TH ITER= -78.605005395085 edel = -0.116222D-08 : SOLVER = SUBMAT + RMM3 KI= 30.053904850820 HA= 295.402569771560 XC= -23.853966682098 LO= -617.544323092118 NL= 17.374025060117 EW= 219.962784696635 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1162D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.993265289295D-03 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 3298 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.323769 5.382600 12.064612 -0.000221 0.000000 0.000968 0.000993 !forc 2 11 9.885164 1.794200 34.282358 0.000221 0.000000 -0.000968 0.000993 !forc 3 2 8.441564 5.382600 10.646432 -0.000265 0.000000 0.000698 0.000747 !forc 4 12 5.767369 1.794200 35.700537 0.000265 0.000000 -0.000698 0.000747 !forc 5 3 3.833097 1.794200 9.318808 -0.000089 0.000000 0.000664 0.000670 !forc 6 13 10.375836 5.382600 37.028162 0.000089 0.000000 -0.000664 0.000670 !forc 7 4 10.507249 1.794200 9.141674 -0.000089 0.000000 0.000551 0.000558 !forc 8 14 3.701684 5.382600 37.205296 0.000089 0.000000 -0.000551 0.000558 !forc 9 5 0.081685 1.794200 6.864812 0.000016 0.000000 0.000517 0.000517 !forc 10 15 -0.133323 5.382600 39.497326 -0.000016 0.000000 -0.000517 0.000517 STRESS TENSOR KI 0.0041908199 -0.0000000000 0.0000065032 -0.0000000000 0.0042170254 0.0000000000 0.0000065032 0.0000000000 0.0042599242 STRESS TENSOR G1 -0.0004160487 0.0000000000 -0.0000044400 0.0000000000 -0.0004144062 -0.0000000000 -0.0000044400 -0.0000000000 -0.0004256641 STRESS TENSOR G2 0.0002948775 -0.0000000000 0.0000029500 -0.0000000000 0.0002947980 0.0000000000 0.0000029500 0.0000000000 0.0003006461 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014190211 0.0000000000 -0.0000000000 0.0000000000 -0.0014190211 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014190211 STRESS TENSOR XC -0.0015401923 0.0000000000 -0.0000014901 0.0000000000 -0.0015386293 -0.0000000000 -0.0000014901 -0.0000000000 -0.0015440392 STRESS TENSOR LO -0.1257340626 0.0000000000 0.0009694701 0.0000000000 -0.1276851611 -0.0000000000 0.0009694701 -0.0000000000 0.1213837446 STRESS TENSOR HA 0.0607490597 -0.0000000000 -0.0003036315 -0.0000000000 0.0615615491 0.0000000000 -0.0003036315 0.0000000000 -0.0600543814 STRESS TENSOR NL 0.0051339537 -0.0000000000 -0.0000530521 -0.0000000000 0.0051398180 0.0000000000 -0.0000530521 0.0000000000 0.0051067037 STRESS TENSOR EW 0.0571978676 -0.0000000000 -0.0006207419 -0.0000000000 0.0583148752 0.0000000000 -0.0006207419 0.0000000000 -0.0691554080 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000025541 -0.0000000000 -0.0000029423 -0.0000000000 0.0000094773 -0.0000000000 -0.0000029423 -0.0000000000 -0.0000034561 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000025541 -0.0000000000 -0.0000029423 -0.0000000000 0.0000094773 -0.0000000000 -0.0000029423 -0.0000000000 -0.0000034561 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.32376914 5.38260010 12.06461179 0.3041401 0.7500000 0.2603250 !ion 2 8.44156449 5.38260010 10.64643229 0.5927836 0.7500000 0.2298303 !ion 3 3.83309740 1.79420003 9.31880786 0.2695180 0.2500000 0.2010886 !ion 4 10.50724918 1.79420003 9.14167361 0.7375191 0.2500000 0.1974210 !ion 5 0.08168468 1.79420003 6.86481204 0.0062642 0.2500000 0.1480714 !ion 6 7.01247853 1.79420003 6.19690514 0.4922235 0.2500000 0.1338241 !ion 7 0.00815461 5.38260010 4.20675048 0.0009004 0.7500000 0.0907371 !ion 8 7.14924096 5.38260010 3.61193499 0.5016119 0.7500000 0.0780711 !ion 9 3.38246508 5.38260010 1.29873670 0.2372917 0.7500000 0.0280905 !ion 10 10.89916822 5.38260010 1.29096694 0.7643886 0.7500000 0.0280954 !ion 11 9.88516434 1.79420003 34.28235794 0.6958599 0.2500000 0.7396750 !ion 12 5.76736899 1.79420003 35.70053745 0.4072164 0.2500000 0.7701697 !ion 13 10.37583608 5.38260010 37.02816187 0.7304820 0.7500000 0.7989114 !ion 14 3.70168430 5.38260010 37.20529612 0.2624809 0.7500000 0.8025790 !ion 15 -0.13332341 5.38260010 39.49732650 -0.0062642 0.7500000 0.8519286 !ion 16 7.19645495 5.38260010 40.15006459 0.5077765 0.7500000 0.8661759 !ion 17 -0.05979334 1.79420003 42.15538805 -0.0009004 0.2500000 0.9092629 !ion 18 7.05969252 1.79420003 42.73503475 0.4983881 0.2500000 0.9219289 !ion 19 10.82646839 1.79420003 45.04823303 0.7627083 0.2500000 0.9719095 !ion 20 3.30976526 1.79420003 45.05600279 0.2356114 0.2500000 0.9719046 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.06530859 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.003898 0.014866 0.021772 0.068986 0.080247 0.096884 ik = 2 0.027727 0.040761 0.047377 0.097208 0.098715 0.128566 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.03400 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 36 3 4 11 betar_dot_Psi 0.02300 10 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01500 2 6 7 10 modified_gram_schmidt 0.01300 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00400 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 23 m_CD_hardpart 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.304140 0.750000 0.260325 4.3238 5.3826 12.0646 1 1 1 !** 2 0.592784 0.750000 0.229830 8.4416 5.3826 10.6464 1 1 1 !** 3 0.269518 0.250000 0.201089 3.8331 1.7942 9.3188 1 1 1 !** 4 0.737519 0.250000 0.197421 10.5072 1.7942 9.1417 1 1 1 !** 5 0.006264 0.250000 0.148071 0.0817 1.7942 6.8648 1 1 1 !** 6 0.492224 0.250000 0.133824 7.0125 1.7942 6.1969 1 1 1 !** 7 0.000900 0.750000 0.090737 0.0082 5.3826 4.2068 1 1 1 !** 8 0.501612 0.750000 0.078071 7.1492 5.3826 3.6119 1 1 1 !** 9 0.237292 0.750000 0.028091 3.3825 5.3826 1.2987 1 1 1 !** 10 0.764389 0.750000 0.028095 10.8992 5.3826 1.2910 1 1 1 !** 11 0.695860 0.250000 0.739675 9.8852 1.7942 34.2824 1 1 1 !** 12 0.407216 0.250000 0.770170 5.7674 1.7942 35.7005 1 1 1 !** 13 0.730482 0.750000 0.798911 10.3758 5.3826 37.0282 1 1 1 !** 14 0.262481 0.750000 0.802579 3.7017 5.3826 37.2053 1 1 1 !** 15 -0.006264 0.750000 0.851929 -0.1333 5.3826 39.4973 1 1 1 !** 16 0.507776 0.750000 0.866176 7.1965 5.3826 40.1501 1 1 1 !** 17 -0.000900 0.250000 0.909263 -0.0598 1.7942 42.1554 1 1 1 !** 18 0.498388 0.250000 0.921929 7.0597 1.7942 42.7350 1 1 1 !** 19 0.762708 0.250000 0.971909 10.8265 1.7942 45.0482 1 1 1 !** 20 0.235611 0.250000 0.971905 3.3098 1.7942 45.0560 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2605722107 -0.0000000000 -0.0151688058 b_vector -0.0000000000 7.1768001353 -0.0000000000 c_vector -0.0516387310 0.0000000000 46.3621385386 -- stress tensor obtained from iteration_unit_cell 79 -- -0.0000025541 -0.0000000000 -0.0000029423 -0.0000000000 0.0000094773 -0.0000000000 -0.0000029423 -0.0000000000 -0.0000034561 -- current cps and pos -- 4.3237691355 5.3826001015 12.0646117945 0.3041401092 0.7500000000 0.2603250328 8.4415644902 5.3826001015 10.6464322865 0.5927835511 0.7500000000 0.2298302978 3.8330974037 1.7942000338 9.3188078590 0.2695180323 0.2500000000 0.2010885697 10.5072491780 1.7942000338 9.1416736133 0.7375190556 0.2500000000 0.1974210247 0.0816846764 1.7942000338 6.8648120388 0.0062641873 0.2500000000 0.1480714064 7.0124785335 1.7942000338 6.1969051430 0.4922235193 0.2500000000 0.1338241026 0.0081546121 5.3826001015 4.2067504838 0.0009003958 0.7500000000 0.0907370599 7.1492409561 5.3826001015 3.6119349863 0.5016118809 0.7500000000 0.0780711148 3.3824650849 5.3826001015 1.2987366979 0.2372917155 0.7500000000 0.0280905103 10.8991682230 5.3826001015 1.2909669421 0.7643886144 0.7500000000 0.0280953779 9.8851643442 1.7942000338 34.2823579383 0.6958598908 0.2500000000 0.7396749672 5.7673689895 1.7942000338 35.7005374463 0.4072164489 0.2500000000 0.7701697022 10.3758360760 5.3826001015 37.0281618738 0.7304819677 0.7500000000 0.7989114303 3.7016843017 5.3826001015 37.2052961195 0.2624809444 0.7500000000 0.8025789753 -0.1333234074 5.3826001015 39.4973264997 -0.0062641873 0.7500000000 0.8519285936 7.1964549462 5.3826001015 40.1500645897 0.5077764807 0.7500000000 0.8661758974 -0.0597933431 1.7942000338 42.1553880548 -0.0009003958 0.2500000000 0.9092629401 7.0596925236 1.7942000338 42.7350347464 0.4983881191 0.2500000000 0.9219288852 10.8264683948 1.7942000338 45.0482330349 0.7627082845 0.2500000000 0.9719094897 3.3097652567 1.7942000338 45.0560027906 0.2356113856 0.2500000000 0.9719046221 -- max. stress : 0.0000094773 -- -- force acting on the unit cell -- a_vector -0.0000363777 -0.0000000000 -0.0000419067 b_vector 0.0000000000 0.0000680167 0.0000000000 c_vector -0.0001362803 0.0000000000 -0.0001600806 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0006440555 -0.0000000000 0.0007030207 b_vector -0.0000000000 -0.0008176020 -0.0000000000 c_vector 0.0022810661 0.0000000000 -0.0049596710 max: 0.0049596710 -- new lattice -- a_vector 14.2612162661 -0.0000000000 -0.0144657851 b_vector -0.0000000000 7.1759825333 -0.0000000000 c_vector -0.0493576649 0.0000000000 46.3571788675 -- new cps and pos -- 4.3245588372 5.3819869000 12.0635344847 0.3041401092 0.7500000000 0.2603250328 8.4424705338 5.3819869000 10.6457091429 0.5927835511 0.7500000000 0.2298302978 3.8337296846 1.7939956333 9.3180000026 0.2695180323 0.2500000000 0.2010885697 10.5081745116 1.7939956333 9.1412129611 0.7375190556 0.2500000000 0.1974210247 0.0820264715 1.7939956333 6.8640820572 0.0062641873 0.2500000000 0.1480714064 7.0131008144 1.7939956333 6.1965874628 0.4922235193 0.2500000000 0.1338241026 0.0083621692 5.3819869000 4.2063010908 0.0009003958 0.7500000000 0.0907370599 7.1497421074 5.3819869000 3.6119004228 0.5016118809 0.7500000000 0.0780711148 3.3826819903 5.3819869000 1.2987641991 0.2372917155 0.7500000000 0.0280905103 10.8997246191 5.3819869000 1.2913649793 0.7643886144 0.7500000000 0.0280953779 9.8872997641 1.7939956333 34.2791785977 0.6958598908 0.2500000000 0.7396749672 5.7693880675 1.7939956333 35.6970039395 0.4072164489 0.2500000000 0.7701697022 10.3781289167 5.3819869000 37.0247130798 0.7304819677 0.7500000000 0.7989114303 3.7036840897 5.3819869000 37.2015001213 0.2624809444 0.7500000000 0.8025789753 -0.1313841364 5.3819869000 39.4930968103 -0.0062641873 0.7500000000 0.8519285936 7.1987577869 5.3819869000 40.1461256196 0.5077764807 0.7500000000 0.8661758974 -0.0577198341 1.7939956333 42.1508777768 -0.0009003958 0.2500000000 0.9092629401 7.0621164939 1.7939956333 42.7308126596 0.4983881191 0.2500000000 0.9219288852 10.8291766110 1.7939956333 45.0439488833 0.7627082845 0.2500000000 0.9719094897 3.3121339822 1.7939956333 45.0513481031 0.2356113856 0.2500000000 0.9719046221 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4406 0.0000 0.0001 14.2612 -0.0000 -0.0494 0.0000 0.8756 0.0000 -0.0000 7.1760 0.0000 0.0005 -0.0000 0.1355 -0.0145 -0.0000 46.3572 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.26122 a2= 7.17598 a3= 46.35721 a.u. a = 90.00000 b = 90.11912 g = 90.00000 deg. axis angle 18.95989 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4406 0.0000 0.0001 14.2612 -0.0000 -0.0494 0.0000 0.8756 0.0000 -0.0000 7.1760 0.0000 0.0005 -0.0000 0.1355 -0.0145 -0.0000 46.3572 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.324558837 5.381986900 12.063534485 0.000000000 2 8.442470534 5.381986900 10.645709143 0.000000000 3 3.833729685 1.793995633 9.318000003 0.000000000 4 10.508174512 1.793995633 9.141212961 0.000000000 5 0.082026472 1.793995633 6.864082057 0.000000000 6 7.013100814 1.793995633 6.196587463 0.000000000 7 0.008362169 5.381986900 4.206301091 0.000000000 8 7.149742107 5.381986900 3.611900423 0.000000000 9 3.382681990 5.381986900 1.298764199 0.000000000 10 10.899724619 5.381986900 1.291364979 0.000000000 11 9.887299764 1.793995633 34.279178598 0.000000000 12 5.769388068 1.793995633 35.697003940 0.000000000 13 10.378128917 5.381986900 37.024713080 0.000000000 14 3.703684090 5.381986900 37.201500121 0.000000000 15 -0.131384136 5.381986900 39.493096810 0.000000000 16 7.198757787 5.381986900 40.146125620 0.000000000 17 -0.057719834 1.793995633 42.150877777 0.000000000 18 7.062116494 1.793995633 42.730812660 0.000000000 19 10.829176611 1.793995633 45.043948883 0.000000000 20 3.312133982 1.793995633 45.051348103 0.000000000 === Symmetrized internal coordinates === 1 0.304140109 0.750000000 0.260325033 2 0.592783551 0.750000000 0.229830298 3 0.269518032 0.250000000 0.201088570 4 0.737519056 0.250000000 0.197421025 5 0.006264187 0.250000000 0.148071406 6 0.492223519 0.250000000 0.133824103 7 0.000900396 0.750000000 0.090737060 8 0.501611881 0.750000000 0.078071115 9 0.237291715 0.750000000 0.028090510 10 0.764388614 0.750000000 0.028095378 11 0.695859891 0.250000000 0.739674967 12 0.407216449 0.250000000 0.770169702 13 0.730481968 0.750000000 0.798911430 14 0.262480944 0.750000000 0.802578975 15 -0.006264187 0.750000000 0.851928594 16 0.507776481 0.750000000 0.866175897 17 -0.000900396 0.250000000 0.909262940 18 0.498388119 0.250000000 0.921928885 19 0.762708285 0.250000000 0.971909490 20 0.235611386 0.250000000 0.971904622 === Lattice parameters === a ,b ,c = 14.26122360 7.17598253 46.35720514 Bohr alpha,beta,gamma = 90.00000000 90.11912188 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 3.5880 0.0000 1.0000 0.0000 0.5000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 3.5880 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 60 KNXP,KNYP,KNZP = 19 10 60 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 60 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5155 41027 41027 !pwBS kgp_reduced = 41027 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 41027 !kgp = 41027 !kgp_reduced = 41027 !|| ista_kngp, iend_kngp = 1, 2052, mp_kngp = 2052, kngp = 41027 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 629 n_rGpv = 19 10 60 mmdim = 38 20 120 !pwBS: g_list size = 38 20 120 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 104169536 108029632 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 110066816 110081792 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1101 -0.3283 0.0677 -0.2500 -0.3750 0.5000 0.5000 2 -0.1101 -0.1094 0.0677 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5153 5153 6425 !# JJT(=sum(iba)) = 10260 MEAN GRV = 3.99976313 !# pwbs kg_gamma = 0 ! iba( 1) = 5107, nbase( 5107, 1) = 6425 ! iba( 2) = 5153, nbase( 5153, 2) = 5809 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2052, mp_kgpm = 2052, kgpm = 41027 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5107 <> !|| ik = 2 iba( 2) = 5153 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002012589997 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2012589997D-02 alf = 2.166667 aamin = 13.000000 ! kg = 41027 newldg = 13605 Ewald sum = 0.219947239604D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 14 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.86900 1 1 2 8 m_XC_cal_potential 0.08900 4 2 3 15 m_ES_Vnonlocal_W 0.03400 8 3 4 13 m_ES_WF_in_Rspace(1) 0.03100 42 4 5 11 betar_dot_Psi 0.02800 12 5 6 2 m_PP_vanderbilt_type 0.01700 2 6 7 10 modified_gram_schmidt 0.01600 4 7 8 26 m_Force_term_drv_of_flmt 0.01600 1 8 9 16 evolve_WFs_in_subspace 0.01500 2 9 10 4 m_PP_local_part 0.01100 1 10 11 12 energy_eigen_values 0.00900 4 11 12 22 m_CD_softpart 0.00700 1 12 13 25 m_CD_mix_pulay 0.00100 1 13 14 23 m_CD_hardpart 0.00100 1 14 <> ---- iteration(total, unitcell, ionic, elelctronic) = 3299 80 1 1 ---- TOTAL ENERGY FOR 3299 -TH ITER= -48.579148970318 edel = 0.300259D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.174780716768 HA= 227.971909941556 XC= -21.900870358216 LO= -543.582848197054 NL= 17.810639322636 EW= 219.947239603992 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 782, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 3299) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06200 23.94 6 1 2 17 decide_correction_vector 0.05700 22.01 6 2 3 13 m_ES_WF_in_Rspace(1) 0.03900 15.06 54 3 4 20 prepare_Hloc_phi 0.03800 14.67 6 4 5 15 m_ES_Vnonlocal_W 0.03400 13.13 8 5 6 11 betar_dot_Psi 0.02500 9.65 10 6 7 8 m_XC_cal_potential 0.02300 8.88 2 7 8 16 evolve_WFs_in_subspace 0.01600 6.18 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.25 6 9 10 22 m_CD_softpart 0.00800 3.09 1 10 Total cputime of ( 3299 )-th iteration 0.25900 / 715.152 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3300 80 1 2 ---- TOTAL ENERGY FOR 3300 -TH ITER= -75.866612528654 edel = -0.272875D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.903667163778 HA= 315.855830209549 XC= -24.288636054496 LO= -640.959344462150 NL= 20.674807913288 EW= 219.947239603992 PC= 0.000000000000 EN= -0.000176902615 PHYSICALLY CORRECT ENERGY = -75.866524077346 ### Warning(4202): Number of <> = 19, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3301 80 1 3 ---- TOTAL ENERGY FOR 3301 -TH ITER= -77.707841433746 edel = -0.184123D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.722920117254 HA= 312.747336854416 XC= -24.380099410895 LO= -637.418312606186 NL= 19.673074007674 EW= 219.947239603992 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3302 80 1 4 ---- TOTAL ENERGY FOR 3302 -TH ITER= -78.195067720416 edel = -0.487226D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.241780174637 HA= 309.096411764068 XC= -24.278403725198 LO= -633.128380782652 NL= 18.926285244737 EW= 219.947239603992 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3303 80 1 5 ---- TOTAL ENERGY FOR 3303 -TH ITER= -78.441818945367 edel = -0.246751D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.347972734059 HA= 305.426819662865 XC= -23.966017143866 LO= -627.841178513533 NL= 17.643344711116 EW= 219.947239603992 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3304 80 1 6 ---- TOTAL ENERGY FOR 3304 -TH ITER= -78.469772118776 edel = -0.279532D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.337189158550 HA= 304.897706405264 XC= -23.961299668125 LO= -627.286612382283 NL= 17.596004763825 EW= 219.947239603992 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3305 80 1 7 ---- TOTAL ENERGY FOR 3305 -TH ITER= -78.522739821361 edel = -0.529677D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.316551845432 HA= 302.863460947481 XC= -23.955833226555 LO= -625.192836609513 NL= 17.498677617803 EW= 219.947239603992 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3306 80 1 8 ---- TOTAL ENERGY FOR 3306 -TH ITER= -78.535603307677 edel = -0.128635D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.275639028030 HA= 302.290821988210 XC= -23.940481456762 LO= -624.565630627564 NL= 17.456808156417 EW= 219.947239603992 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 290, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3307 80 1 9 ---- TOTAL ENERGY FOR 3307 -TH ITER= -78.577886156185 edel = -0.422828D-01 : SOLVER = SUBMAT + RMM3 KI= 30.178501128375 HA= 299.577806552598 XC= -23.902071206276 LO= -621.792312667858 NL= 17.412950432985 EW= 219.947239603992 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1072, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 3307) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03600 22.78 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02500 15.82 36 2 3 11 betar_dot_Psi 0.02500 15.82 10 3 4 8 m_XC_cal_potential 0.02300 14.56 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.86 2 5 6 10 modified_gram_schmidt 0.01100 6.96 2 6 7 22 m_CD_softpart 0.00700 4.43 1 7 8 12 energy_eigen_values 0.00400 2.53 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 10 25 m_CD_mix_pulay 0.00100 0.63 1 10 Total cputime of ( 3307 )-th iteration 0.15800 / 717.124 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3308 80 1 10 ---- TOTAL ENERGY FOR 3308 -TH ITER= -78.589841363062 edel = -0.119552D-01 : SOLVER = SUBMAT + RMM3 KI= 30.138882067506 HA= 298.276802443530 XC= -23.887691166871 LO= -620.463725825517 NL= 17.398651514298 EW= 219.947239603992 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 190, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3309 80 1 11 ---- TOTAL ENERGY FOR 3309 -TH ITER= -78.590206500597 edel = -0.365138D-03 : SOLVER = SUBMAT + RMM3 KI= 30.159864724991 HA= 298.559224961001 XC= -23.896126482438 LO= -620.781076270993 NL= 17.420666962851 EW= 219.947239603992 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2866, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3310 80 1 12 ---- TOTAL ENERGY FOR 3310 -TH ITER= -78.593485101671 edel = -0.327860D-02 : SOLVER = SUBMAT + RMM3 KI= 30.152059805490 HA= 297.741902759981 XC= -23.893128411631 LO= -619.967817137644 NL= 17.426258278142 EW= 219.947239603992 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3460, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3311 80 1 13 ---- TOTAL ENERGY FOR 3311 -TH ITER= -78.600854424369 edel = -0.736932D-02 : SOLVER = SUBMAT + RMM3 KI= 30.119680483030 HA= 296.660127797989 XC= -23.879891565968 LO= -618.856519424206 NL= 17.408508680796 EW= 219.947239603992 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4572, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3312 80 1 14 ---- TOTAL ENERGY FOR 3312 -TH ITER= -78.603243714392 edel = -0.238929D-02 : SOLVER = SUBMAT + RMM3 KI= 30.076704637435 HA= 294.955808244844 XC= -23.861128765552 LO= -617.105631161028 NL= 17.383763725917 EW= 219.947239603992 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3939, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 3312) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03500 20.23 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03100 17.92 36 2 3 8 m_XC_cal_potential 0.03100 17.92 2 3 4 11 betar_dot_Psi 0.02600 15.03 10 4 5 16 evolve_WFs_in_subspace 0.01400 8.09 2 5 6 10 modified_gram_schmidt 0.01200 6.94 2 6 7 22 m_CD_softpart 0.01100 6.36 1 7 8 12 energy_eigen_values 0.00600 3.47 2 8 9 9 m_ESlhxc_potential 0.00100 0.58 1 9 10 23 m_CD_hardpart 0.00100 0.58 1 10 Total cputime of ( 3312 )-th iteration 0.17300 / 717.931 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3313 80 1 15 ---- TOTAL ENERGY FOR 3313 -TH ITER= -78.604670649697 edel = -0.142694D-02 : SOLVER = SUBMAT + RMM3 KI= 30.067120853500 HA= 295.322665043614 XC= -23.858808774078 LO= -617.456361999907 NL= 17.373474623183 EW= 219.947239603992 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2275, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 3313) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03600 22.64 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02500 15.72 36 2 3 11 betar_dot_Psi 0.02500 15.72 10 3 4 8 m_XC_cal_potential 0.02400 15.09 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.81 2 5 6 10 modified_gram_schmidt 0.01100 6.92 2 6 7 22 m_CD_softpart 0.00700 4.40 1 7 8 12 energy_eigen_values 0.00400 2.52 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 10 25 m_CD_mix_pulay 0.00100 0.63 1 10 Total cputime of ( 3313 )-th iteration 0.15900 / 718.090 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3314 80 1 16 ---- TOTAL ENERGY FOR 3314 -TH ITER= -78.604716229274 edel = -0.455796D-04 : SOLVER = SUBMAT + RMM3 KI= 30.064380569188 HA= 295.718627164807 XC= -23.857881885445 LO= -617.851283555207 NL= 17.374201873392 EW= 219.947239603992 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1624, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3315 80 1 17 ---- TOTAL ENERGY FOR 3315 -TH ITER= -78.604929094781 edel = -0.212866D-03 : SOLVER = SUBMAT + RMM3 KI= 30.057537045167 HA= 295.413605341771 XC= -23.855401130624 LO= -617.541075938776 NL= 17.373165983689 EW= 219.947239603992 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3316 80 1 18 ---- TOTAL ENERGY FOR 3316 -TH ITER= -78.604948955239 edel = -0.198605D-04 : SOLVER = SUBMAT + RMM3 KI= 30.057262896706 HA= 295.479494817797 XC= -23.855481750151 LO= -617.607823225187 NL= 17.374358701604 EW= 219.947239603992 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3317 80 1 19 ---- TOTAL ENERGY FOR 3317 -TH ITER= -78.604964487266 edel = -0.155320D-04 : SOLVER = SUBMAT + RMM3 KI= 30.057351235637 HA= 295.499609467992 XC= -23.855487799674 LO= -617.628312092841 NL= 17.374635097628 EW= 219.947239603992 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3318 80 1 20 ---- TOTAL ENERGY FOR 3318 -TH ITER= -78.604980218419 edel = -0.157312D-04 : SOLVER = SUBMAT + RMM3 KI= 30.057682986163 HA= 295.457783951121 XC= -23.855521598848 LO= -617.587462335512 NL= 17.375297174665 EW= 219.947239603992 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3319 80 1 21 ---- TOTAL ENERGY FOR 3319 -TH ITER= -78.604988439974 edel = -0.822156D-05 : SOLVER = SUBMAT + RMM3 KI= 30.056711335533 HA= 295.413272405921 XC= -23.855136782074 LO= -617.541759198257 NL= 17.374684194911 EW= 219.947239603992 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 3319) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03400 20.12 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03300 19.53 36 2 3 11 betar_dot_Psi 0.02900 17.16 10 3 4 8 m_XC_cal_potential 0.02400 14.20 2 4 5 16 evolve_WFs_in_subspace 0.01500 8.88 2 5 6 10 modified_gram_schmidt 0.00700 4.14 2 6 7 22 m_CD_softpart 0.00700 4.14 1 7 8 12 energy_eigen_values 0.00600 3.55 2 8 9 25 m_CD_mix_pulay 0.00200 1.18 1 9 Total cputime of ( 3319 )-th iteration 0.16900 / 719.054 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3320 80 1 22 ---- TOTAL ENERGY FOR 3320 -TH ITER= -78.604991621706 edel = -0.318173D-05 : SOLVER = SUBMAT + RMM3 KI= 30.056056785772 HA= 295.374601526085 XC= -23.854846451141 LO= -617.502559673133 NL= 17.374516586719 EW= 219.947239603992 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 3320) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03400 21.38 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02900 18.24 36 2 3 11 betar_dot_Psi 0.02600 16.35 10 3 4 8 m_XC_cal_potential 0.02300 14.47 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.81 2 5 6 10 modified_gram_schmidt 0.01100 6.92 2 6 7 22 m_CD_softpart 0.00700 4.40 1 7 8 12 energy_eigen_values 0.00400 2.52 2 8 9 25 m_CD_mix_pulay 0.00200 1.26 1 9 10 23 m_CD_hardpart 0.00100 0.63 1 10 Total cputime of ( 3320 )-th iteration 0.15900 / 719.213 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3321 80 1 23 ---- TOTAL ENERGY FOR 3321 -TH ITER= -78.604991735797 edel = -0.114091D-06 : SOLVER = SUBMAT + RMM3 KI= 30.055848787179 HA= 295.367074283514 XC= -23.854760839709 LO= -617.494821049819 NL= 17.374427479046 EW= 219.947239603992 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3322 80 1 24 ---- TOTAL ENERGY FOR 3322 -TH ITER= -78.604992131536 edel = -0.395739D-06 : SOLVER = SUBMAT + RMM3 KI= 30.055909925359 HA= 295.371249294257 XC= -23.854788287834 LO= -617.499084533227 NL= 17.374481865919 EW= 219.947239603992 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3323 80 1 25 ---- TOTAL ENERGY FOR 3323 -TH ITER= -78.604992595653 edel = -0.464117D-06 : SOLVER = SUBMAT + RMM3 KI= 30.055925212053 HA= 295.376158964871 XC= -23.854795235760 LO= -617.503986958397 NL= 17.374465817588 EW= 219.947239603992 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3324 80 1 26 ---- TOTAL ENERGY FOR 3324 -TH ITER= -78.604992911233 edel = -0.315579D-06 : SOLVER = SUBMAT + RMM3 KI= 30.056188724279 HA= 295.392364249123 XC= -23.854902296057 LO= -617.520473915813 NL= 17.374590723244 EW= 219.947239603992 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3325 80 1 27 ---- TOTAL ENERGY FOR 3325 -TH ITER= -78.604992967275 edel = -0.560427D-07 : SOLVER = SUBMAT + RMM3 KI= 30.056108981752 HA= 295.387659331740 XC= -23.854868244759 LO= -617.515681214564 NL= 17.374548574564 EW= 219.947239603992 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3326 80 1 28 ---- TOTAL ENERGY FOR 3326 -TH ITER= -78.604992979926 edel = -0.126507D-07 : SOLVER = SUBMAT + RMM3 KI= 30.056100965049 HA= 295.387239802867 XC= -23.854864838818 LO= -617.515261502816 NL= 17.374552989801 EW= 219.947239603992 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3327 80 1 29 ---- TOTAL ENERGY FOR 3327 -TH ITER= -78.604992990225 edel = -0.102991D-07 : SOLVER = SUBMAT + RMM3 KI= 30.056155664611 HA= 295.390745255885 XC= -23.854886838839 LO= -617.518826332121 NL= 17.374579656247 EW= 219.947239603992 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3328 80 1 30 ---- TOTAL ENERGY FOR 3328 -TH ITER= -78.604993007171 edel = -0.169455D-07 : SOLVER = SUBMAT + RMM3 KI= 30.056127996305 HA= 295.389459457427 XC= -23.854875434371 LO= -617.517509321573 NL= 17.374564691050 EW= 219.947239603992 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3329 80 1 31 ---- TOTAL ENERGY FOR 3329 -TH ITER= -78.604993009422 edel = -0.225089D-08 : SOLVER = SUBMAT + RMM3 KI= 30.056133484511 HA= 295.389538670233 XC= -23.854877712224 LO= -617.517596002271 NL= 17.374568946338 EW= 219.947239603992 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3330 80 1 32 ---- TOTAL ENERGY FOR 3330 -TH ITER= -78.604993011129 edel = -0.170749D-08 : SOLVER = SUBMAT + RMM3 KI= 30.056126730246 HA= 295.389049725416 XC= -23.854874951564 LO= -617.517099278026 NL= 17.374565158808 EW= 219.947239603992 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1707D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 3330 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.324559 5.381987 12.063534 -0.000223 0.000000 0.001004 0.001029 !forc 2 11 9.887300 1.793996 34.279179 0.000223 0.000000 -0.001004 0.001029 !forc 3 2 8.442471 5.381987 10.645709 -0.000291 0.000000 0.000721 0.000777 !forc 4 12 5.769388 1.793996 35.697004 0.000291 0.000000 -0.000721 0.000777 !forc 5 3 3.833730 1.793996 9.318000 -0.000120 0.000000 0.000657 0.000668 !forc 6 13 10.378129 5.381987 37.024713 0.000120 0.000000 -0.000657 0.000668 !forc 7 5 0.082026 1.793996 6.864082 0.000034 0.000000 0.000555 0.000556 !forc 8 15 -0.131384 5.381987 39.493097 -0.000034 0.000000 -0.000555 0.000556 !forc 9 14 3.703684 5.381987 37.201500 0.000074 0.000000 -0.000547 0.000552 !forc 10 4 10.508175 1.793996 9.141213 -0.000074 0.000000 0.000547 0.000552 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 41027 newldg = 13605 Ewald sum = 0.219763135778D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 3330) >> no id subroutine name time(sec) r(%) count no(2) 1 8 m_XC_cal_potential 0.03500 17.07 3 1 2 15 m_ES_Vnonlocal_W 0.03500 17.07 8 2 3 13 m_ES_WF_in_Rspace(1) 0.03300 16.10 42 3 4 11 betar_dot_Psi 0.02600 12.68 12 4 5 10 modified_gram_schmidt 0.01600 7.80 4 5 6 26 m_Force_term_drv_of_flmt 0.01600 7.80 1 6 7 16 evolve_WFs_in_subspace 0.01500 7.32 2 7 8 12 energy_eigen_values 0.01100 5.37 4 8 9 22 m_CD_softpart 0.00700 3.41 1 9 10 6 m_IS_structure_factor 0.00100 0.49 1 10 Total cputime of ( 3330 )-th iteration 0.20500 / 720.853 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3331 80 2 1 ---- TOTAL ENERGY FOR 3331 -TH ITER= -78.605014306958 edel = -0.212958D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.052885742508 HA= 295.208913255477 XC= -23.853554052592 LO= -617.149860553437 NL= 17.373465522770 EW= 219.763135778317 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 3331) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06100 23.55 6 1 2 17 decide_correction_vector 0.05700 22.01 6 2 3 20 prepare_Hloc_phi 0.04000 15.44 6 3 4 13 m_ES_WF_in_Rspace(1) 0.03900 15.06 54 4 5 15 m_ES_Vnonlocal_W 0.03500 13.51 8 5 6 11 betar_dot_Psi 0.02500 9.65 10 6 7 8 m_XC_cal_potential 0.02400 9.27 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.79 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.25 6 9 10 22 m_CD_softpart 0.00700 2.70 1 10 Total cputime of ( 3331 )-th iteration 0.25900 / 721.112 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3332 80 2 2 ---- TOTAL ENERGY FOR 3332 -TH ITER= -78.605014407218 edel = -0.100260D-06 : SOLVER = SUBMAT + PKOSUGI KI= 30.052783870187 HA= 295.199404764145 XC= -23.853520421220 LO= -617.140418913774 NL= 17.373600515127 EW= 219.763135778317 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3333 80 2 3 ---- TOTAL ENERGY FOR 3333 -TH ITER= -78.605014468392 edel = -0.611737D-07 : SOLVER = SUBMAT + RMM3 KI= 30.052837216803 HA= 295.200834629148 XC= -23.853541900640 LO= -617.141927796751 NL= 17.373647604732 EW= 219.763135778317 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 3333) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03400 21.52 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02700 17.09 36 2 3 8 m_XC_cal_potential 0.02400 15.19 2 3 4 11 betar_dot_Psi 0.02300 14.56 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.49 2 5 6 10 modified_gram_schmidt 0.01200 7.59 2 6 7 22 m_CD_softpart 0.00700 4.43 1 7 8 12 energy_eigen_values 0.00600 3.80 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 3333 )-th iteration 0.15800 / 721.529 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3334 80 2 4 ---- TOTAL ENERGY FOR 3334 -TH ITER= -78.605014518391 edel = -0.499994D-07 : SOLVER = SUBMAT + RMM3 KI= 30.052887899351 HA= 295.203083062565 XC= -23.853559471150 LO= -617.144234217761 NL= 17.373672430287 EW= 219.763135778317 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3335 80 2 5 ---- TOTAL ENERGY FOR 3335 -TH ITER= -78.605014553705 edel = -0.353138D-07 : SOLVER = SUBMAT + RMM3 KI= 30.052966274923 HA= 295.207394437950 XC= -23.853587755565 LO= -617.148654517321 NL= 17.373731227992 EW= 219.763135778317 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3336 80 2 6 ---- TOTAL ENERGY FOR 3336 -TH ITER= -78.605014555462 edel = -0.175696D-08 : SOLVER = SUBMAT + RMM3 KI= 30.052964330200 HA= 295.207307560427 XC= -23.853586296730 LO= -617.148566905839 NL= 17.373730978164 EW= 219.763135778317 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1757D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.964319047614D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 3336 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.323778 5.381987 12.067050 -0.000233 0.000000 0.000936 0.000964 !forc 2 11 9.888080 1.793996 34.275663 0.000233 0.000000 -0.000936 0.000964 !forc 3 2 8.441453 5.381987 10.648232 -0.000235 0.000000 0.000671 0.000711 !forc 4 12 5.770405 1.793996 35.694481 0.000235 0.000000 -0.000671 0.000711 !forc 5 3 3.833310 1.793996 9.320299 -0.000063 0.000000 0.000687 0.000690 !forc 6 13 10.378549 5.381987 37.022414 0.000063 0.000000 -0.000687 0.000690 !forc 7 4 10.507914 1.793996 9.143128 -0.000116 0.000000 0.000564 0.000576 !forc 8 14 3.703945 5.381987 37.199585 0.000116 0.000000 -0.000564 0.000576 !forc 9 6 7.012997 1.793996 6.198444 -0.000046 0.000000 0.000478 0.000480 !forc 10 16 7.198861 5.381987 40.144269 0.000046 0.000000 -0.000478 0.000480 STRESS TENSOR KI 0.0041912477 -0.0000000000 0.0000064248 -0.0000000000 0.0042180509 -0.0000000000 0.0000064248 -0.0000000000 0.0042602996 STRESS TENSOR G1 -0.0004161159 0.0000000000 -0.0000044397 0.0000000000 -0.0004144853 0.0000000000 -0.0000044397 0.0000000000 -0.0004257185 STRESS TENSOR G2 0.0002949245 -0.0000000000 0.0000029496 -0.0000000000 0.0002948541 -0.0000000000 0.0000029496 -0.0000000000 0.0003006843 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014192471 0.0000000000 -0.0000000000 0.0000000000 -0.0014192471 0.0000000000 -0.0000000000 0.0000000000 -0.0014192471 STRESS TENSOR XC -0.0015404385 0.0000000000 -0.0000014902 0.0000000000 -0.0015388783 0.0000000000 -0.0000014902 0.0000000000 -0.0015442813 STRESS TENSOR LO -0.1256720510 0.0000000000 0.0009573600 0.0000000000 -0.1276230612 0.0000000000 0.0009573600 0.0000000000 0.1213197523 STRESS TENSOR HA 0.0607181890 -0.0000000000 -0.0002977444 -0.0000000000 0.0615311973 -0.0000000000 -0.0002977444 -0.0000000000 -0.0600232301 STRESS TENSOR NL 0.0051348182 -0.0000000000 -0.0000530428 -0.0000000000 0.0051404525 -0.0000000000 -0.0000530428 -0.0000000000 0.0051076372 STRESS TENSOR EW 0.0571655494 -0.0000000000 -0.0006144490 -0.0000000000 0.0582817741 -0.0000000000 -0.0006144490 -0.0000000000 -0.0691239291 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000026852 -0.0000000000 -0.0000029417 -0.0000000000 0.0000095353 0.0000000000 -0.0000029417 0.0000000000 -0.0000037513 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000026852 -0.0000000000 -0.0000029417 -0.0000000000 0.0000095353 0.0000000000 -0.0000029417 0.0000000000 -0.0000037513 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.32377839 5.38198690 12.06704996 0.3040856 0.7500000 0.2604009 !ion 2 8.44145319 5.38198690 10.64823210 0.5927124 0.7500000 0.2298847 !ion 3 3.83330990 1.79399563 9.32029887 0.2694888 0.2500000 0.2011382 !ion 4 10.50791378 1.79399563 9.14312849 0.7375009 0.2500000 0.1974623 !ion 5 0.08214713 1.79399563 6.86602442 0.0062728 0.2500000 0.1481133 !ion 6 7.01299718 1.79399563 6.19844419 0.4922164 0.2500000 0.1338642 !ion 7 0.00809445 5.38198690 4.20704961 0.0008817 0.7500000 0.0907532 !ion 8 7.14952673 5.38198690 3.61254794 0.5015968 0.7500000 0.0780851 !ion 9 3.38290549 5.38198690 1.29938215 0.2373074 0.7500000 0.0281038 !ion 10 10.89979289 5.38198690 1.29198125 0.7643934 0.7500000 0.0281087 !ion 11 9.88808021 1.79399563 34.27566312 0.6959144 0.2500000 0.7395991 !ion 12 5.77040541 1.79399563 35.69448098 0.4072876 0.2500000 0.7701153 !ion 13 10.37854870 5.38198690 37.02241421 0.7305112 0.7500000 0.7988618 !ion 14 3.70394482 5.38198690 37.19958459 0.2624991 0.7500000 0.8025377 !ion 15 -0.13150479 5.38198690 39.49115445 -0.0062728 0.7500000 0.8518867 !ion 16 7.19886142 5.38198690 40.14426889 0.5077836 0.7500000 0.8661358 !ion 17 -0.05745212 1.79399563 42.15012926 -0.0008817 0.2500000 0.9092468 !ion 18 7.06233187 1.79399563 42.73016514 0.4984032 0.2500000 0.9219149 !ion 19 10.82895311 1.79399563 45.04333093 0.7626926 0.2500000 0.9718962 !ion 20 3.31206571 1.79399563 45.05073183 0.2356066 0.2500000 0.9718913 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05222049 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.003936 0.014888 0.021791 0.069026 0.080286 0.096917 ik = 2 0.027753 0.040781 0.047401 0.097266 0.098780 0.128540 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.03300 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 36 3 4 11 betar_dot_Psi 0.02600 10 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01500 2 6 7 10 modified_gram_schmidt 0.01200 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00600 2 9 10 28 m_Force_term_Elocal_and_Epc 0.00100 1 10 11 30 m_CD_wd_chgq 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.304086 0.750000 0.260401 4.3238 5.3820 12.0670 1 1 1 !** 2 0.592712 0.750000 0.229885 8.4415 5.3820 10.6482 1 1 1 !** 3 0.269489 0.250000 0.201138 3.8333 1.7940 9.3203 1 1 1 !** 4 0.737501 0.250000 0.197462 10.5079 1.7940 9.1431 1 1 1 !** 5 0.006273 0.250000 0.148113 0.0821 1.7940 6.8660 1 1 1 !** 6 0.492216 0.250000 0.133864 7.0130 1.7940 6.1984 1 1 1 !** 7 0.000882 0.750000 0.090753 0.0081 5.3820 4.2070 1 1 1 !** 8 0.501597 0.750000 0.078085 7.1495 5.3820 3.6125 1 1 1 !** 9 0.237307 0.750000 0.028104 3.3829 5.3820 1.2994 1 1 1 !** 10 0.764393 0.750000 0.028109 10.8998 5.3820 1.2920 1 1 1 !** 11 0.695914 0.250000 0.739599 9.8881 1.7940 34.2757 1 1 1 !** 12 0.407288 0.250000 0.770115 5.7704 1.7940 35.6945 1 1 1 !** 13 0.730511 0.750000 0.798862 10.3785 5.3820 37.0224 1 1 1 !** 14 0.262499 0.750000 0.802538 3.7039 5.3820 37.1996 1 1 1 !** 15 -0.006273 0.750000 0.851887 -0.1315 5.3820 39.4912 1 1 1 !** 16 0.507784 0.750000 0.866136 7.1989 5.3820 40.1443 1 1 1 !** 17 -0.000882 0.250000 0.909247 -0.0575 1.7940 42.1501 1 1 1 !** 18 0.498403 0.250000 0.921915 7.0623 1.7940 42.7302 1 1 1 !** 19 0.762693 0.250000 0.971896 10.8290 1.7940 45.0433 1 1 1 !** 20 0.235607 0.250000 0.971891 3.3121 1.7940 45.0507 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2612162661 -0.0000000000 -0.0144657851 b_vector -0.0000000000 7.1759825333 -0.0000000000 c_vector -0.0493576649 0.0000000000 46.3571788675 -- stress tensor obtained from iteration_unit_cell 80 -- -0.0000026852 -0.0000000000 -0.0000029417 -0.0000000000 0.0000095353 0.0000000000 -0.0000029417 0.0000000000 -0.0000037513 -- current cps and pos -- 4.3237783878 5.3819869000 12.0670499627 0.3040856463 0.7500000000 0.2604008504 8.4414531934 5.3819869000 10.6482321038 0.5927124032 0.7500000000 0.2298846999 3.8333099042 1.7939956333 9.3202988742 0.2694887688 0.2500000000 0.2011381510 10.5079137769 1.7939956333 9.1431284894 0.7375009158 0.2500000000 0.1974623401 0.0821471288 1.7939956333 6.8660244187 0.0062727929 0.2500000000 0.1481133090 7.0129971768 1.7939956333 6.1984441882 0.4922163908 0.2500000000 0.1338641530 0.0080944526 5.3819869000 4.2070496061 0.0008816793 0.7500000000 0.0907532008 7.1495267301 5.3819869000 3.6125479394 0.5015968269 0.7500000000 0.0780850781 3.3829054899 5.3819869000 1.2993821541 0.2373074335 0.7500000000 0.0281038455 10.8997928869 5.3819869000 1.2919812548 0.7643934474 0.7500000000 0.0281086735 9.8880802135 1.7939956333 34.2756631197 0.6959143537 0.2500000000 0.7395991496 5.7704054079 1.7939956333 35.6944809786 0.4072875968 0.2500000000 0.7701153001 10.3785486971 5.3819869000 37.0224142082 0.7305112312 0.7500000000 0.7988618490 3.7039448244 5.3819869000 37.1995845930 0.2624990842 0.7500000000 0.8025376599 -0.1315047937 5.3819869000 39.4911544489 -0.0062727929 0.7500000000 0.8518866910 7.1988614245 5.3819869000 40.1442688942 0.5077836092 0.7500000000 0.8661358470 -0.0574521174 1.7939956333 42.1501292615 -0.0008816793 0.2500000000 0.9092467992 7.0623318712 1.7939956333 42.7301651430 0.4984031731 0.2500000000 0.9219149219 10.8289531114 1.7939956333 45.0433309283 0.7626925665 0.2500000000 0.9718961545 3.3120657143 1.7939956333 45.0507318276 0.2356065526 0.2500000000 0.9718913265 -- max. stress : 0.0000095353 -- -- force acting on the unit cell -- a_vector -0.0000382523 -0.0000000000 -0.0000418973 b_vector 0.0000000000 0.0000684252 0.0000000000 c_vector -0.0001362342 0.0000000000 -0.0001737567 !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0007841007 -0.0000000000 0.0008583696 b_vector -0.0000000000 -0.0010026275 -0.0000000000 c_vector 0.0027852153 0.0000000000 -0.0059547611 max: 0.0059547611 -- new lattice -- a_vector 14.2620003668 -0.0000000000 -0.0136074156 b_vector -0.0000000000 7.1749799058 -0.0000000000 c_vector -0.0465724496 0.0000000000 46.3512241065 -- new cps and pos -- 4.3247420940 5.3812349294 12.0657603557 0.3040856463 0.7500000000 0.2604008504 8.4425582180 5.3812349294 10.6473719616 0.5927124032 0.7500000000 0.2298846999 3.8340814236 1.7937449765 9.3193324655 0.2694887688 0.2500000000 0.2011381510 10.5090420270 1.7937449765 9.1425856967 0.7375009158 0.2500000000 0.1974623401 0.0825645748 1.7937449765 6.8651478237 0.0062727929 0.2500000000 0.1481133090 7.0137559645 1.7937449765 6.1980695627 0.4922163908 0.2500000000 0.1338641530 0.0083479111 5.3812349294 4.2065099492 0.0008816793 0.7500000000 0.0907532008 7.1501375163 5.3812349294 3.6125135169 0.5015968269 0.7500000000 0.0780850781 3.3831698381 5.3812349294 1.2994184999 0.2373074335 0.7500000000 0.0281038455 10.9004705371 5.3812349294 1.2924700065 0.7643934474 0.7500000000 0.0281086735 9.8906858233 1.7937449765 34.2718563351 0.6959143537 0.2500000000 0.7395991496 5.7728696993 1.7937449765 35.6902447293 0.4072875968 0.2500000000 0.7701153001 10.3813464937 5.3812349294 37.0182842253 0.7305112312 0.7500000000 0.7988618490 3.7063858903 5.3812349294 37.1950309942 0.2624990842 0.7500000000 0.8025376599 -0.1291370243 5.3812349294 39.4860762828 -0.0062727929 0.7500000000 0.8518866910 7.2016719527 5.3812349294 40.1395471281 0.5077836092 0.7500000000 0.8661358470 -0.0549203607 1.7937449765 42.1447141572 -0.0008816793 0.2500000000 0.9092467992 7.0652904010 1.7937449765 42.7251031740 0.4984031731 0.2500000000 0.9219149219 10.8322580792 1.7937449765 45.0381981910 0.7626925665 0.2500000000 0.9718961545 3.3149573802 1.7937449765 45.0451466844 0.2356065526 0.2500000000 0.9718913265 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4406 0.0000 0.0001 14.2620 -0.0000 -0.0466 0.0000 0.8757 0.0000 -0.0000 7.1750 0.0000 0.0004 -0.0000 0.1356 -0.0136 -0.0000 46.3512 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.26201 a2= 7.17498 a3= 46.35125 a.u. a = 90.00000 b = 90.11224 g = 90.00000 deg. axis angle 18.96485 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4406 0.0000 0.0001 14.2620 -0.0000 -0.0466 0.0000 0.8757 0.0000 -0.0000 7.1750 0.0000 0.0004 -0.0000 0.1356 -0.0136 -0.0000 46.3512 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.324742094 5.381234929 12.065760356 0.000000000 2 8.442558218 5.381234929 10.647371962 0.000000000 3 3.834081424 1.793744976 9.319332466 0.000000000 4 10.509042027 1.793744976 9.142585697 0.000000000 5 0.082564575 1.793744976 6.865147824 0.000000000 6 7.013755965 1.793744976 6.198069563 0.000000000 7 0.008347911 5.381234929 4.206509949 0.000000000 8 7.150137516 5.381234929 3.612513517 0.000000000 9 3.383169838 5.381234929 1.299418500 0.000000000 10 10.900470537 5.381234929 1.292470006 0.000000000 11 9.890685823 1.793744976 34.271856335 0.000000000 12 5.772869699 1.793744976 35.690244729 0.000000000 13 10.381346494 5.381234929 37.018284225 0.000000000 14 3.706385890 5.381234929 37.195030994 0.000000000 15 -0.129137024 5.381234929 39.486076283 0.000000000 16 7.201671953 5.381234929 40.139547128 0.000000000 17 -0.054920361 1.793744976 42.144714157 0.000000000 18 7.065290401 1.793744976 42.725103174 0.000000000 19 10.832258079 1.793744976 45.038198191 0.000000000 20 3.314957380 1.793744976 45.045146684 0.000000000 === Symmetrized internal coordinates === 1 0.304085646 0.750000000 0.260400850 2 0.592712403 0.750000000 0.229884700 3 0.269488769 0.250000000 0.201138151 4 0.737500916 0.250000000 0.197462340 5 0.006272793 0.250000000 0.148113309 6 0.492216391 0.250000000 0.133864153 7 0.000881679 0.750000000 0.090753201 8 0.501596827 0.750000000 0.078085078 9 0.237307433 0.750000000 0.028103845 10 0.764393447 0.750000000 0.028108674 11 0.695914354 0.250000000 0.739599150 12 0.407287597 0.250000000 0.770115300 13 0.730511231 0.750000000 0.798861849 14 0.262499084 0.750000000 0.802537660 15 -0.006272793 0.750000000 0.851886691 16 0.507783609 0.750000000 0.866135847 17 -0.000881679 0.250000000 0.909246799 18 0.498403173 0.250000000 0.921914922 19 0.762692567 0.250000000 0.971896155 20 0.235606553 0.250000000 0.971891326 === Lattice parameters === a ,b ,c = 14.26200686 7.17497991 46.35124750 Bohr alpha,beta,gamma = 90.00000000 90.11223527 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 3.5875 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 3.5875 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 60 KNXP,KNYP,KNZP = 19 10 60 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 60 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5155 41027 41027 !pwBS kgp_reduced = 41027 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 41027 !kgp = 41027 !kgp_reduced = 41027 !|| ista_kngp, iend_kngp = 1, 2052, mp_kngp = 2052, kngp = 41027 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 629 n_rGpv = 19 10 60 mmdim = 38 20 120 !pwBS: g_list size = 38 20 120 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 109417984 108734912 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 72247360 89634176 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1101 -0.3284 0.0677 -0.2500 -0.3750 0.5000 0.5000 2 -0.1101 -0.1095 0.0677 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5151 5151 6425 !# JJT(=sum(iba)) = 10253 MEAN GRV = 3.99972513 !# pwbs kg_gamma = 0 ! iba( 1) = 5102, nbase( 5102, 1) = 6425 ! iba( 2) = 5151, nbase( 5151, 2) = 5809 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2052, mp_kgpm = 2052, kgpm = 41027 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5102 <> !|| ik = 2 iba( 2) = 5151 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002013018907 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2013018907D-02 alf = 2.166667 aamin = 13.000000 ! kg = 41027 newldg = 13601 Ewald sum = 0.219745086364D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 16 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.86500 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 15 m_ES_Vnonlocal_W 0.03300 8 3 4 13 m_ES_WF_in_Rspace(1) 0.03200 42 4 5 11 betar_dot_Psi 0.03000 12 5 6 2 m_PP_vanderbilt_type 0.01700 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 10 modified_gram_schmidt 0.01500 4 8 9 16 evolve_WFs_in_subspace 0.01500 2 9 10 12 energy_eigen_values 0.01200 4 10 11 4 m_PP_local_part 0.01100 1 11 12 22 m_CD_softpart 0.00700 1 12 13 6 m_IS_structure_factor 0.00100 1 13 14 9 m_ESlhxc_potential 0.00100 2 14 15 28 m_Force_term_Elocal_and_Epc 0.00100 1 15 16 30 m_CD_wd_chgq 0.00100 1 16 <> ---- iteration(total, unitcell, ionic, elelctronic) = 3337 81 1 1 ---- TOTAL ENERGY FOR 3337 -TH ITER= -48.021548312412 edel = 0.305835D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.461976268210 HA= 223.843006091969 XC= -21.895799137015 LO= -538.775670709787 NL= 17.600366584791 EW= 219.745086364134 PC= 0.000000000000 EN= -0.000513774712 PHYSICALLY CORRECT ENERGY = -48.021291425056 ### Warning(4202): Number of <> = 1090, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 3337) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06300 24.23 6 1 2 17 decide_correction_vector 0.05600 21.54 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 16.54 54 3 4 20 prepare_Hloc_phi 0.04000 15.38 6 4 5 15 m_ES_Vnonlocal_W 0.03400 13.08 8 5 6 11 betar_dot_Psi 0.02500 9.62 10 6 7 8 m_XC_cal_potential 0.02400 9.23 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.77 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.62 6 9 10 22 m_CD_softpart 0.00800 3.08 1 10 Total cputime of ( 3337 )-th iteration 0.26000 / 723.351 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3338 81 1 2 ---- TOTAL ENERGY FOR 3338 -TH ITER= -75.962207315982 edel = -0.279407D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.782043375203 HA= 316.331411125370 XC= -24.278614246355 LO= -641.341296127960 NL= 20.799162193626 EW= 219.745086364134 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 81, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3339 81 1 3 ---- TOTAL ENERGY FOR 3339 -TH ITER= -77.770800400261 edel = -0.180859D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.663921502713 HA= 312.903859258082 XC= -24.393042971465 LO= -637.388567106271 NL= 19.697942552547 EW= 219.745086364134 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3340 81 1 4 ---- TOTAL ENERGY FOR 3340 -TH ITER= -78.207016019567 edel = -0.436216D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.216747131780 HA= 309.518202998290 XC= -24.281299685743 LO= -633.330831762470 NL= 18.925078934443 EW= 219.745086364134 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3341 81 1 5 ---- TOTAL ENERGY FOR 3341 -TH ITER= -78.443531335601 edel = -0.236515D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.336365830595 HA= 305.400100768468 XC= -23.965188975717 LO= -627.609981876747 NL= 17.650086553666 EW= 219.745086364134 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3342 81 1 6 ---- TOTAL ENERGY FOR 3342 -TH ITER= -78.471135709565 edel = -0.276044D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.334138720346 HA= 304.706235024234 XC= -23.961353978800 LO= -626.897029029168 NL= 17.601787189690 EW= 219.745086364134 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 3342) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06300 23.25 6 1 2 17 decide_correction_vector 0.05500 20.30 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04100 15.13 54 3 4 20 prepare_Hloc_phi 0.03900 14.39 6 4 5 15 m_ES_Vnonlocal_W 0.03600 13.28 8 5 6 8 m_XC_cal_potential 0.03400 12.55 2 6 7 11 betar_dot_Psi 0.02500 9.23 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.54 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01000 3.69 6 9 10 22 m_CD_softpart 0.00800 2.95 1 10 Total cputime of ( 3342 )-th iteration 0.27100 / 724.663 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3343 81 1 7 ---- TOTAL ENERGY FOR 3343 -TH ITER= -78.518036193955 edel = -0.469005D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.320951072448 HA= 302.937943639098 XC= -23.956740811756 LO= -625.061724986582 NL= 17.496448528703 EW= 219.745086364134 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 3343) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06300 24.14 6 1 2 17 decide_correction_vector 0.05500 21.07 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.09 54 3 4 20 prepare_Hloc_phi 0.04000 15.33 6 4 5 15 m_ES_Vnonlocal_W 0.03500 13.41 8 5 6 8 m_XC_cal_potential 0.02400 9.20 2 6 7 11 betar_dot_Psi 0.02300 8.81 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.75 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.21 6 9 10 22 m_CD_softpart 0.00700 2.68 1 10 Total cputime of ( 3343 )-th iteration 0.26100 / 724.924 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3344 81 1 8 ---- TOTAL ENERGY FOR 3344 -TH ITER= -78.532396107174 edel = -0.143599D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.282668722228 HA= 302.286978422201 XC= -23.942452417950 LO= -624.362429455354 NL= 17.457752257567 EW= 219.745086364134 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 223, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3345 81 1 9 ---- TOTAL ENERGY FOR 3345 -TH ITER= -78.576742488199 edel = -0.443464D-01 : SOLVER = SUBMAT + RMM3 KI= 30.195387407831 HA= 299.515335835968 XC= -23.908836712641 LO= -621.558070836445 NL= 17.434355452954 EW= 219.745086364134 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1274, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 3345) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03400 21.38 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02600 16.35 36 2 3 8 m_XC_cal_potential 0.02400 15.09 2 3 4 11 betar_dot_Psi 0.02300 14.47 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.43 2 5 6 10 modified_gram_schmidt 0.01300 8.18 2 6 7 22 m_CD_softpart 0.00700 4.40 1 7 8 12 energy_eigen_values 0.00600 3.77 2 8 9 25 m_CD_mix_pulay 0.00100 0.63 1 9 Total cputime of ( 3345 )-th iteration 0.15900 / 725.343 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3346 81 1 10 ---- TOTAL ENERGY FOR 3346 -TH ITER= -78.589761837391 edel = -0.130193D-01 : SOLVER = SUBMAT + RMM3 KI= 30.145496383050 HA= 298.108442489573 XC= -23.890682114668 LO= -620.108811072603 NL= 17.410706113123 EW= 219.745086364134 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 366, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3347 81 1 11 ---- TOTAL ENERGY FOR 3347 -TH ITER= -78.591683256022 edel = -0.192142D-02 : SOLVER = SUBMAT + RMM3 KI= 30.149720519018 HA= 298.186094568835 XC= -23.892057024981 LO= -620.194095761269 NL= 17.413568078242 EW= 219.745086364134 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2940, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3348 81 1 12 ---- TOTAL ENERGY FOR 3348 -TH ITER= -78.595918942517 edel = -0.423569D-02 : SOLVER = SUBMAT + RMM3 KI= 30.144404164342 HA= 297.285340263936 XC= -23.889471191900 LO= -619.295737555228 NL= 17.414459012199 EW= 219.745086364134 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4053, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3349 81 1 13 ---- TOTAL ENERGY FOR 3349 -TH ITER= -78.603110616408 edel = -0.719167D-02 : SOLVER = SUBMAT + RMM3 KI= 30.106736555284 HA= 295.902062491533 XC= -23.874115998880 LO= -617.886399852922 NL= 17.403519824443 EW= 219.745086364134 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4518, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3350 81 1 14 ---- TOTAL ENERGY FOR 3350 -TH ITER= -78.604098897549 edel = -0.988281D-03 : SOLVER = SUBMAT + RMM3 KI= 30.075604709506 HA= 295.042695943193 XC= -23.861102898335 LO= -616.993659816918 NL= 17.387276800871 EW= 219.745086364134 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3169, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3351 81 1 15 ---- TOTAL ENERGY FOR 3351 -TH ITER= -78.604729780945 edel = -0.630883D-03 : SOLVER = SUBMAT + RMM3 KI= 30.062094096951 HA= 295.278414341571 XC= -23.856675540715 LO= -617.207293020850 NL= 17.373643977965 EW= 219.745086364134 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2602, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3352 81 1 16 ---- TOTAL ENERGY FOR 3352 -TH ITER= -78.604730071073 edel = -0.290129D-06 : SOLVER = SUBMAT + RMM3 KI= 30.060028131451 HA= 295.366707519957 XC= -23.856235509492 LO= -617.295948893791 NL= 17.375632316667 EW= 219.745086364134 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 167, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3353 81 1 17 ---- TOTAL ENERGY FOR 3353 -TH ITER= -78.604730711619 edel = -0.640546D-06 : SOLVER = SUBMAT + RMM3 KI= 30.063749417567 HA= 295.509618395736 XC= -23.858231224602 LO= -617.442523670425 NL= 17.377570005971 EW= 219.745086364134 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3354 81 1 18 ---- TOTAL ENERGY FOR 3354 -TH ITER= -78.604782635069 edel = -0.519235D-04 : SOLVER = SUBMAT + RMM3 KI= 30.060910707511 HA= 295.450100294932 XC= -23.857113676061 LO= -617.379565254234 NL= 17.375798928649 EW= 219.745086364134 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3355 81 1 19 ---- TOTAL ENERGY FOR 3355 -TH ITER= -78.604916811233 edel = -0.134176D-03 : SOLVER = SUBMAT + RMM3 KI= 30.056406913827 HA= 295.260633501332 XC= -23.855118075953 LO= -617.187081227249 NL= 17.375155712677 EW= 219.745086364134 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3356 81 1 20 ---- TOTAL ENERGY FOR 3356 -TH ITER= -78.604925321687 edel = -0.851045D-05 : SOLVER = SUBMAT + RMM3 KI= 30.054193902505 HA= 295.160775991981 XC= -23.854193064178 LO= -617.084717732518 NL= 17.373929216389 EW= 219.745086364134 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3357 81 1 21 ---- TOTAL ENERGY FOR 3357 -TH ITER= -78.604928678341 edel = -0.335665D-05 : SOLVER = SUBMAT + RMM3 KI= 30.055048945018 HA= 295.168165857466 XC= -23.854534878285 LO= -617.093413963202 NL= 17.374718996529 EW= 219.745086364134 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3358 81 1 22 ---- TOTAL ENERGY FOR 3358 -TH ITER= -78.604928926081 edel = -0.247741D-06 : SOLVER = SUBMAT + RMM3 KI= 30.054805964007 HA= 295.160310722919 XC= -23.854418389215 LO= -617.085274316933 NL= 17.374560729007 EW= 219.745086364134 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3359 81 1 23 ---- TOTAL ENERGY FOR 3359 -TH ITER= -78.604930478909 edel = -0.155283D-05 : SOLVER = SUBMAT + RMM3 KI= 30.055176964292 HA= 295.173320944429 XC= -23.854575986500 LO= -617.098717695397 NL= 17.374778930132 EW= 219.745086364134 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3360 81 1 24 ---- TOTAL ENERGY FOR 3360 -TH ITER= -78.604931165065 edel = -0.686156D-06 : SOLVER = SUBMAT + RMM3 KI= 30.055451386796 HA= 295.184637546921 XC= -23.854681624003 LO= -617.110353471763 NL= 17.374928632849 EW= 219.745086364134 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3361 81 1 25 ---- TOTAL ENERGY FOR 3361 -TH ITER= -78.604931343300 edel = -0.178235D-06 : SOLVER = SUBMAT + RMM3 KI= 30.055610737187 HA= 295.196199050256 XC= -23.854742411243 LO= -617.122089686506 NL= 17.375004602873 EW= 219.745086364134 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3362 81 1 26 ---- TOTAL ENERGY FOR 3362 -TH ITER= -78.604931406735 edel = -0.634347D-07 : SOLVER = SUBMAT + RMM3 KI= 30.055494939585 HA= 295.195493612054 XC= -23.854694542319 LO= -617.121235388384 NL= 17.374923608195 EW= 219.745086364134 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3363 81 1 27 ---- TOTAL ENERGY FOR 3363 -TH ITER= -78.604931449593 edel = -0.428587D-07 : SOLVER = SUBMAT + RMM3 KI= 30.055441314457 HA= 295.192383694410 XC= -23.854673918736 LO= -617.118063976569 NL= 17.374895072712 EW= 219.745086364134 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3364 81 1 28 ---- TOTAL ENERGY FOR 3364 -TH ITER= -78.604931473943 edel = -0.243494D-07 : SOLVER = SUBMAT + RMM3 KI= 30.055434870358 HA= 295.192656829004 XC= -23.854670073837 LO= -617.118331276367 NL= 17.374891812766 EW= 219.745086364134 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3365 81 1 29 ---- TOTAL ENERGY FOR 3365 -TH ITER= -78.604931486886 edel = -0.129435D-07 : SOLVER = SUBMAT + RMM3 KI= 30.055419733831 HA= 295.191549768750 XC= -23.854664414714 LO= -617.117213991569 NL= 17.374891052682 EW= 219.745086364134 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3366 81 1 30 ---- TOTAL ENERGY FOR 3366 -TH ITER= -78.604931490735 edel = -0.384861D-08 : SOLVER = SUBMAT + RMM3 KI= 30.055412711850 HA= 295.191605822124 XC= -23.854661520547 LO= -617.117260250634 NL= 17.374885382338 EW= 219.745086364134 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3367 81 1 31 ---- TOTAL ENERGY FOR 3367 -TH ITER= -78.604931494469 edel = -0.373367D-08 : SOLVER = SUBMAT + RMM3 KI= 30.055418159821 HA= 295.191662441748 XC= -23.854663701408 LO= -617.117324320421 NL= 17.374889561656 EW= 219.745086364134 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3368 81 1 32 ---- TOTAL ENERGY FOR 3368 -TH ITER= -78.604931495746 edel = -0.127766D-08 : SOLVER = SUBMAT + RMM3 KI= 30.055408361605 HA= 295.191202348144 XC= -23.854659680125 LO= -617.116854045296 NL= 17.374885155792 EW= 219.745086364134 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1278D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.100660105065D-02 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 3368 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.324742 5.381235 12.065760 -0.000231 0.000000 0.000980 0.001007 !forc 2 11 9.890686 1.793745 34.271856 0.000231 0.000000 -0.000980 0.001007 !forc 3 2 8.442558 5.381235 10.647372 -0.000272 0.000000 0.000694 0.000745 !forc 4 12 5.772870 1.793745 35.690245 0.000272 0.000000 -0.000694 0.000745 !forc 5 3 3.834081 1.793745 9.319332 -0.000097 0.000000 0.000678 0.000685 !forc 6 13 10.381346 5.381235 37.018284 0.000097 0.000000 -0.000678 0.000685 !forc 7 4 10.509042 1.793745 9.142586 -0.000103 0.000000 0.000559 0.000569 !forc 8 14 3.706386 5.381235 37.195031 0.000103 0.000000 -0.000559 0.000569 !forc 9 5 0.082565 1.793745 6.865148 0.000011 0.000000 0.000515 0.000516 !forc 10 15 -0.129137 5.381235 39.486076 -0.000011 0.000000 -0.000515 0.000516 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 41027 newldg = 13601 Ewald sum = 0.219563462394D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 3368) >> no id subroutine name time(sec) r(%) count no(2) 1 8 m_XC_cal_potential 0.03600 17.22 3 1 2 13 m_ES_WF_in_Rspace(1) 0.03500 16.75 42 2 3 15 m_ES_Vnonlocal_W 0.03500 16.75 8 3 4 11 betar_dot_Psi 0.02800 13.40 12 4 5 26 m_Force_term_drv_of_flmt 0.01700 8.13 1 5 6 10 modified_gram_schmidt 0.01400 6.70 4 6 7 16 evolve_WFs_in_subspace 0.01400 6.70 2 7 8 12 energy_eigen_values 0.01100 5.26 4 8 9 22 m_CD_softpart 0.00700 3.35 1 9 10 23 m_CD_hardpart 0.00100 0.48 1 10 Total cputime of ( 3368 )-th iteration 0.20900 / 729.063 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3369 81 2 1 ---- TOTAL ENERGY FOR 3369 -TH ITER= -78.604952114146 edel = -0.206184D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.052258751675 HA= 295.012741328740 XC= -23.853375849572 LO= -616.753852699345 NL= 17.373813960676 EW= 219.563462393680 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 3369) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06300 24.32 6 1 2 17 decide_correction_vector 0.05500 21.24 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 16.99 54 3 4 20 prepare_Hloc_phi 0.04000 15.44 6 4 5 15 m_ES_Vnonlocal_W 0.03700 14.29 8 5 6 8 m_XC_cal_potential 0.02400 9.27 2 6 7 11 betar_dot_Psi 0.02100 8.11 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.79 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.63 6 9 10 22 m_CD_softpart 0.00700 2.70 1 10 Total cputime of ( 3369 )-th iteration 0.25900 / 729.322 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3370 81 2 2 ---- TOTAL ENERGY FOR 3370 -TH ITER= -78.604952194272 edel = -0.801267D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.052155294189 HA= 295.004055850176 XC= -23.853340765026 LO= -616.745228039648 NL= 17.373943072358 EW= 219.563462393680 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3371 81 2 3 ---- TOTAL ENERGY FOR 3371 -TH ITER= -78.604952259562 edel = -0.652900D-07 : SOLVER = SUBMAT + RMM3 KI= 30.052204247345 HA= 295.005694614724 XC= -23.853360929988 LO= -616.746941726699 NL= 17.373989141375 EW= 219.563462393680 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 3371) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 20.12 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03100 18.90 36 2 3 8 m_XC_cal_potential 0.02600 15.85 2 3 4 11 betar_dot_Psi 0.02300 14.02 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.15 2 5 6 10 modified_gram_schmidt 0.01300 7.93 2 6 7 22 m_CD_softpart 0.00700 4.27 1 7 8 12 energy_eigen_values 0.00600 3.66 2 8 9 23 m_CD_hardpart 0.00100 0.61 1 9 Total cputime of ( 3371 )-th iteration 0.16400 / 729.746 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3372 81 2 4 ---- TOTAL ENERGY FOR 3372 -TH ITER= -78.604952309042 edel = -0.494800D-07 : SOLVER = SUBMAT + RMM3 KI= 30.052256922051 HA= 295.007975865942 XC= -23.853379197664 LO= -616.749283583301 NL= 17.374015290251 EW= 219.563462393680 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 3372) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03600 22.78 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02900 18.35 36 2 3 8 m_XC_cal_potential 0.02400 15.19 2 3 4 11 betar_dot_Psi 0.02300 14.56 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.49 2 5 6 10 modified_gram_schmidt 0.01200 7.59 2 6 7 22 m_CD_softpart 0.00600 3.80 1 7 8 12 energy_eigen_values 0.00500 3.16 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 3372 )-th iteration 0.15800 / 729.904 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3373 81 2 5 ---- TOTAL ENERGY FOR 3373 -TH ITER= -78.604952342762 edel = -0.337198D-07 : SOLVER = SUBMAT + RMM3 KI= 30.052333916723 HA= 295.012166145941 XC= -23.853407057379 LO= -616.753581593759 NL= 17.374073852032 EW= 219.563462393680 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3374 81 2 6 ---- TOTAL ENERGY FOR 3374 -TH ITER= -78.604952344354 edel = -0.159147D-08 : SOLVER = SUBMAT + RMM3 KI= 30.052333832567 HA= 295.012104206718 XC= -23.853406268339 LO= -616.753520375089 NL= 17.374073866110 EW= 219.563462393680 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1591D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.947613615374D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 3374 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.323933 5.381235 12.069189 -0.000232 0.000000 0.000919 0.000948 !forc 2 11 9.891495 1.793745 34.268427 0.000232 0.000000 -0.000919 0.000948 !forc 3 2 8.441606 5.381235 10.649801 -0.000233 0.000000 0.000661 0.000700 !forc 4 12 5.773822 1.793745 35.687816 0.000233 0.000000 -0.000661 0.000700 !forc 5 3 3.833743 1.793745 9.321705 -0.000062 0.000000 0.000682 0.000685 !forc 6 13 10.381685 5.381235 37.015911 0.000062 0.000000 -0.000682 0.000685 !forc 7 4 10.508682 1.793745 9.144543 -0.000120 0.000000 0.000560 0.000573 !forc 8 14 3.706746 5.381235 37.193074 0.000120 0.000000 -0.000560 0.000573 !forc 9 6 7.013623 1.793745 6.199830 -0.000056 0.000000 0.000468 0.000472 !forc 10 16 7.201805 5.381235 40.137786 0.000056 0.000000 -0.000468 0.000472 STRESS TENSOR KI 0.0041919037 -0.0000000000 0.0000063663 -0.0000000000 0.0042192530 -0.0000000000 0.0000063663 -0.0000000000 0.0042608757 STRESS TENSOR G1 -0.0004161957 0.0000000000 -0.0000044420 0.0000000000 -0.0004145669 -0.0000000000 -0.0000044420 -0.0000000000 -0.0004257800 STRESS TENSOR G2 0.0002949839 -0.0000000000 0.0000029510 -0.0000000000 0.0002949152 0.0000000000 0.0000029510 0.0000000000 0.0003007309 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014195443 0.0000000000 0.0000000000 0.0000000000 -0.0014195443 -0.0000000000 0.0000000000 -0.0000000000 -0.0014195443 STRESS TENSOR XC -0.0015407560 0.0000000000 -0.0000014910 0.0000000000 -0.0015391960 -0.0000000000 -0.0000014910 -0.0000000000 -0.0015445933 STRESS TENSOR LO -0.1256138395 0.0000000000 0.0009429575 0.0000000000 -0.1275669982 -0.0000000000 0.0009429575 -0.0000000000 0.1212608343 STRESS TENSOR HA 0.0606894027 -0.0000000000 -0.0002906302 -0.0000000000 0.0615033123 0.0000000000 -0.0002906302 0.0000000000 -0.0599944743 STRESS TENSOR NL 0.0051358466 -0.0000000000 -0.0000530078 -0.0000000000 0.0051414525 -0.0000000000 -0.0000530078 -0.0000000000 0.0051086404 STRESS TENSOR EW 0.0571345497 -0.0000000000 -0.0006071611 -0.0000000000 0.0582519589 0.0000000000 -0.0006071611 0.0000000000 -0.0690953399 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000028928 -0.0000000000 -0.0000029663 -0.0000000000 0.0000097826 0.0000000000 -0.0000029663 0.0000000000 -0.0000040571 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000028928 -0.0000000000 -0.0000029663 -0.0000000000 0.0000097826 0.0000000000 -0.0000029663 0.0000000000 -0.0000040571 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.32393289 5.38123493 12.06918927 0.3040291 0.7500000 0.2604748 !ion 2 8.44160635 5.38123493 10.64980055 0.5926458 0.7500000 0.2299371 !ion 3 3.83374304 1.79374498 9.32170527 0.2694652 0.2500000 0.2011893 !ion 4 10.50868158 1.79374498 9.14454308 0.7374758 0.2500000 0.1975046 !ion 5 0.08260247 1.79374498 6.86695200 0.0062756 0.2500000 0.1481522 !ion 6 7.01362316 1.79374498 6.19983049 0.4922072 0.2500000 0.1339021 !ion 7 0.00815263 5.38123493 4.20740108 0.0008680 0.7500000 0.0907724 !ion 8 7.14998180 5.38123493 3.61330925 0.5015860 0.7500000 0.0781022 !ion 9 3.38330339 5.38123493 1.29988216 0.2373168 0.7500000 0.0281139 !ion 10 10.90047495 5.38123493 1.29294456 0.7643938 0.7500000 0.0281189 !ion 11 9.89149502 1.79374498 34.26842742 0.6959709 0.2500000 0.7395252 !ion 12 5.77382157 1.79374498 35.68781615 0.4073542 0.2500000 0.7700629 !ion 13 10.38168487 5.38123493 37.01591142 0.7305348 0.7500000 0.7988107 !ion 14 3.70674634 5.38123493 37.19307361 0.2625242 0.7500000 0.8024954 !ion 15 -0.12917492 5.38123493 39.48427210 -0.0062756 0.7500000 0.8518478 !ion 16 7.20180476 5.38123493 40.13778620 0.5077928 0.7500000 0.8660979 !ion 17 -0.05472508 1.79374498 42.14382303 -0.0008680 0.2500000 0.9092276 !ion 18 7.06544612 1.79374498 42.72430744 0.4984140 0.2500000 0.9218978 !ion 19 10.83212453 1.79374498 45.03773453 0.7626832 0.2500000 0.9718861 !ion 20 3.31495297 1.79374498 45.04467213 0.2356062 0.2500000 0.9718811 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05221902 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.003987 0.014924 0.021824 0.069075 0.080334 0.096962 ik = 2 0.027797 0.040815 0.047438 0.097334 0.098859 0.128597 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 10 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.03500 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 36 3 4 11 betar_dot_Psi 0.02300 10 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01500 2 6 7 10 modified_gram_schmidt 0.01200 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00500 2 9 10 23 m_CD_hardpart 0.00100 1 10 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.304029 0.750000 0.260475 4.3239 5.3812 12.0692 1 1 1 !** 2 0.592646 0.750000 0.229937 8.4416 5.3812 10.6498 1 1 1 !** 3 0.269465 0.250000 0.201189 3.8337 1.7937 9.3217 1 1 1 !** 4 0.737476 0.250000 0.197505 10.5087 1.7937 9.1445 1 1 1 !** 5 0.006276 0.250000 0.148152 0.0826 1.7937 6.8670 1 1 1 !** 6 0.492207 0.250000 0.133902 7.0136 1.7937 6.1998 1 1 1 !** 7 0.000868 0.750000 0.090772 0.0082 5.3812 4.2074 1 1 1 !** 8 0.501586 0.750000 0.078102 7.1500 5.3812 3.6133 1 1 1 !** 9 0.237317 0.750000 0.028114 3.3833 5.3812 1.2999 1 1 1 !** 10 0.764394 0.750000 0.028119 10.9005 5.3812 1.2929 1 1 1 !** 11 0.695971 0.250000 0.739525 9.8915 1.7937 34.2684 1 1 1 !** 12 0.407354 0.250000 0.770063 5.7738 1.7937 35.6878 1 1 1 !** 13 0.730535 0.750000 0.798811 10.3817 5.3812 37.0159 1 1 1 !** 14 0.262524 0.750000 0.802495 3.7067 5.3812 37.1931 1 1 1 !** 15 -0.006276 0.750000 0.851848 -0.1292 5.3812 39.4843 1 1 1 !** 16 0.507793 0.750000 0.866098 7.2018 5.3812 40.1378 1 1 1 !** 17 -0.000868 0.250000 0.909228 -0.0547 1.7937 42.1438 1 1 1 !** 18 0.498414 0.250000 0.921898 7.0654 1.7937 42.7243 1 1 1 !** 19 0.762683 0.250000 0.971886 10.8321 1.7937 45.0377 1 1 1 !** 20 0.235606 0.250000 0.971881 3.3150 1.7937 45.0447 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2620003668 -0.0000000000 -0.0136074156 b_vector -0.0000000000 7.1749799058 -0.0000000000 c_vector -0.0465724496 0.0000000000 46.3512241065 -- stress tensor obtained from iteration_unit_cell 81 -- -0.0000028928 -0.0000000000 -0.0000029663 -0.0000000000 0.0000097826 0.0000000000 -0.0000029663 0.0000000000 -0.0000040571 -- current cps and pos -- 4.3239328934 5.3812349294 12.0691892701 0.3040291496 0.7500000000 0.2604748106 8.4416063488 5.3812349294 10.6498005458 0.5926458326 0.7500000000 0.2299370757 3.8337430427 1.7937449765 9.3217052749 0.2694652099 0.2500000000 0.2011893360 10.5086815776 1.7937449765 9.1445430797 0.7374757803 0.2500000000 0.1975045621 0.0826024705 1.7937449765 6.8669520043 0.0062755771 0.2500000000 0.1481522340 7.0136231604 1.7937449765 6.1998304941 0.4922072031 0.2500000000 0.1339021414 0.0081526266 5.3812349294 4.2074010799 0.0008680494 0.7500000000 0.0907724224 7.1499818012 5.3812349294 3.6133092469 0.5015859648 0.7500000000 0.0781022423 3.3833033864 5.3812349294 1.2998821559 0.2373168301 0.7500000000 0.0281138514 10.9004749519 5.3812349294 1.2929445567 0.7643937904 0.7500000000 0.0281189118 9.8914950239 1.7937449765 34.2684274208 0.6959708504 0.2500000000 0.7395251894 5.7738215685 1.7937449765 35.6878161450 0.4073541674 0.2500000000 0.7700629243 10.3816848746 5.3812349294 37.0159114159 0.7305347901 0.7500000000 0.7988106640 3.7067463397 5.3812349294 37.1930736111 0.2625242197 0.7500000000 0.8024954379 -0.1291749201 5.3812349294 39.4842721021 -0.0062755771 0.7500000000 0.8518477660 7.2018047569 5.3812349294 40.1377861967 0.5077927969 0.7500000000 0.8660978586 -0.0547250762 1.7937449765 42.1438230266 -0.0008680494 0.2500000000 0.9092275776 7.0654461161 1.7937449765 42.7243074440 0.4984140352 0.2500000000 0.9218977577 10.8321245308 1.7937449765 45.0377345350 0.7626831699 0.2500000000 0.9718861486 3.3149529653 1.7937449765 45.0446721342 0.2356062096 0.2500000000 0.9718810882 -- max. stress : 0.0000097826 -- -- force acting on the unit cell -- a_vector -0.0000412170 -0.0000000000 -0.0000422502 b_vector 0.0000000000 0.0000701898 0.0000000000 c_vector -0.0001373569 0.0000000000 -0.0001879123 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0009295571 -0.0000000000 0.0010202764 b_vector -0.0000000000 -0.0011991766 0.0000000000 c_vector 0.0033107425 0.0000000000 -0.0068753198 max: 0.0068753198 -- new lattice -- a_vector 14.2629299239 -0.0000000000 -0.0125871392 b_vector -0.0000000000 7.1737807292 -0.0000000000 c_vector -0.0432617070 0.0000000000 46.3443487867 -- new cps and pos -- 4.3250778709 5.3803355469 12.0677086162 0.3040291496 0.7500000000 0.2604748106 8.4429185094 5.3803355469 10.6488243174 0.5926458326 0.7500000000 0.2299370757 3.8346596121 1.7934451823 9.3205969629 0.2694652099 0.2500000000 0.2011893360 10.5100209902 1.7934451823 9.1439376018 0.7374757803 0.2500000000 0.1975045621 0.0830987979 1.7934451823 6.8659398132 0.0062755771 0.2500000000 0.1481522340 7.0145240106 1.7934451823 6.1994120615 0.4922072031 0.2500000000 0.1339021414 0.0084539576 5.3803355469 4.2067778761 0.0008680494 0.7500000000 0.0907724224 7.1507066304 5.3803355469 3.6132840253 0.5015859648 0.7500000000 0.0781022423 3.3836170637 5.3803355469 1.2999309929 0.2373168301 0.7500000000 0.0281138514 10.9012785941 5.3803355469 1.2935311231 0.7643937904 0.7500000000 0.0281189118 9.8945903460 1.7934451823 34.2640530312 0.6959708504 0.2500000000 0.7395251894 5.7767497075 1.7934451823 35.6829373300 0.4073541674 0.2500000000 0.7700629243 10.3850086048 5.3803355469 37.0111646845 0.7305347901 0.7500000000 0.7988106640 3.7096472267 5.3803355469 37.1878240456 0.2625242197 0.7500000000 0.8024954379 -0.1263605050 5.3803355469 39.4784089735 -0.0062755771 0.7500000000 0.8518477660 7.2051442063 5.3803355469 40.1323495860 0.5077927969 0.7500000000 0.8660978586 -0.0517156647 1.7934451823 42.1375709106 -0.0008680494 0.2500000000 0.9092275776 7.0689615865 1.7934451823 42.7184776221 0.4984140352 0.2500000000 0.9218977577 10.8360511532 1.7934451823 45.0318306545 0.7626831699 0.2500000000 0.9718861486 3.3183896228 1.7934451823 45.0382305244 0.2356062096 0.2500000000 0.9718810882 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4405 0.0000 0.0001 14.2629 -0.0000 -0.0433 0.0000 0.8759 0.0000 -0.0000 7.1738 0.0000 0.0004 -0.0000 0.1356 -0.0126 -0.0000 46.3443 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.26294 a2= 7.17378 a3= 46.34437 a.u. a = 90.00000 b = 90.10405 g = 90.00000 deg. axis angle 18.97066 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4405 0.0000 0.0001 14.2629 -0.0000 -0.0433 0.0000 0.8759 0.0000 -0.0000 7.1738 0.0000 0.0004 -0.0000 0.1356 -0.0126 -0.0000 46.3443 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.325077871 5.380335547 12.067708616 0.000000000 2 8.442918509 5.380335547 10.648824317 0.000000000 3 3.834659612 1.793445182 9.320596963 0.000000000 4 10.510020990 1.793445182 9.143937602 0.000000000 5 0.083098798 1.793445182 6.865939813 0.000000000 6 7.014524011 1.793445182 6.199412061 0.000000000 7 0.008453958 5.380335547 4.206777876 0.000000000 8 7.150706630 5.380335547 3.613284025 0.000000000 9 3.383617064 5.380335547 1.299930993 0.000000000 10 10.901278594 5.380335547 1.293531123 0.000000000 11 9.894590346 1.793445182 34.264053031 0.000000000 12 5.776749708 1.793445182 35.682937330 0.000000000 13 10.385008605 5.380335547 37.011164685 0.000000000 14 3.709647227 5.380335547 37.187824046 0.000000000 15 -0.126360505 5.380335547 39.478408974 0.000000000 16 7.205144206 5.380335547 40.132349586 0.000000000 17 -0.051715665 1.793445182 42.137570911 0.000000000 18 7.068961587 1.793445182 42.718477622 0.000000000 19 10.836051153 1.793445182 45.031830655 0.000000000 20 3.318389623 1.793445182 45.038230524 0.000000000 === Symmetrized internal coordinates === 1 0.304029150 0.750000000 0.260474811 2 0.592645833 0.750000000 0.229937076 3 0.269465210 0.250000000 0.201189336 4 0.737475780 0.250000000 0.197504562 5 0.006275577 0.250000000 0.148152234 6 0.492207203 0.250000000 0.133902141 7 0.000868049 0.750000000 0.090772422 8 0.501585965 0.750000000 0.078102242 9 0.237316830 0.750000000 0.028113851 10 0.764393790 0.750000000 0.028118912 11 0.695970850 0.250000000 0.739525189 12 0.407354167 0.250000000 0.770062924 13 0.730534790 0.750000000 0.798810664 14 0.262524220 0.750000000 0.802495438 15 -0.006275577 0.750000000 0.851847766 16 0.507792797 0.750000000 0.866097859 17 -0.000868049 0.250000000 0.909227578 18 0.498414035 0.250000000 0.921897758 19 0.762683170 0.250000000 0.971886149 20 0.235606210 0.250000000 0.971881088 === Lattice parameters === a ,b ,c = 14.26293548 7.17378073 46.34436898 Bohr alpha,beta,gamma = 90.00000000 90.10404860 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 3.5869 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 3.5869 -0.0000 -1.0000 -0.0000 0.5000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 60 KNXP,KNYP,KNZP = 19 10 60 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 60 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5151 41023 41023 !pwBS kgp_reduced = 41023 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 41023 !kgp = 41023 !kgp_reduced = 41023 !|| ista_kngp, iend_kngp = 1, 2052, mp_kngp = 2052, kngp = 41023 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 629 n_rGpv = 19 10 60 mmdim = 38 20 120 !pwBS: g_list size = 38 20 120 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 110041792 101286656 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 101286848 101287552 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1101 -0.3284 0.0677 -0.2500 -0.3750 0.5000 0.5000 2 -0.1101 -0.1095 0.0677 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5150 5150 6425 !# JJT(=sum(iba)) = 10251 MEAN GRV = 3.99992024 !# pwbs kg_gamma = 0 ! iba( 1) = 5101, nbase( 5101, 1) = 6425 ! iba( 2) = 5150, nbase( 5150, 2) = 5809 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2052, mp_kgpm = 2052, kgpm = 41023 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5101 <> !|| ik = 2 iba( 2) = 5150 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002013522585 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2013522585D-02 alf = 2.166667 aamin = 13.000000 ! kg = 41023 newldg = 13601 Ewald sum = 0.219543780995D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 14 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.87100 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 15 m_ES_Vnonlocal_W 0.03500 8 3 4 13 m_ES_WF_in_Rspace(1) 0.03400 42 4 5 11 betar_dot_Psi 0.02900 12 5 6 2 m_PP_vanderbilt_type 0.01700 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 16 evolve_WFs_in_subspace 0.01500 2 8 9 10 modified_gram_schmidt 0.01400 4 9 10 4 m_PP_local_part 0.01100 1 10 11 12 energy_eigen_values 0.01100 4 11 12 22 m_CD_softpart 0.00700 1 12 13 23 m_CD_hardpart 0.00100 1 13 14 1 m_IS_symm_check_of_pos 0.00100 1 14 <> ---- iteration(total, unitcell, ionic, elelctronic) = 3375 82 1 1 ---- TOTAL ENERGY FOR 3375 -TH ITER= -47.016450717701 edel = 0.315885D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.682391187316 HA= 219.249064166160 XC= -21.848562994054 LO= -533.177403570719 NL= 17.534279498321 EW= 219.543780995275 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1350, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 3375) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05600 21.62 6 1 2 17 decide_correction_vector 0.05400 20.85 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 16.60 54 3 4 15 m_ES_Vnonlocal_W 0.04300 16.60 8 4 5 20 prepare_Hloc_phi 0.04100 15.83 6 5 6 11 betar_dot_Psi 0.03000 11.58 10 6 7 8 m_XC_cal_potential 0.02300 8.88 2 7 8 16 evolve_WFs_in_subspace 0.01200 4.63 2 8 9 22 m_CD_softpart 0.00800 3.09 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.32 6 10 Total cputime of ( 3375 )-th iteration 0.25900 / 731.567 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3376 82 1 2 ---- TOTAL ENERGY FOR 3376 -TH ITER= -75.909563984532 edel = -0.288931D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.758892607684 HA= 314.653490100171 XC= -24.230160971770 LO= -639.386211877672 NL= 20.750738008563 EW= 219.543780995275 PC= 0.000000000000 EN= -0.000092846782 PHYSICALLY CORRECT ENERGY = -75.909517561141 ### Warning(4202): Number of <> = 218, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3377 82 1 3 ---- TOTAL ENERGY FOR 3377 -TH ITER= -77.676152329820 edel = -0.176659D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.753497800507 HA= 312.794082051266 XC= -24.397112979042 LO= -637.097389858542 NL= 19.726989660716 EW= 219.543780995275 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3378 82 1 4 ---- TOTAL ENERGY FOR 3378 -TH ITER= -78.144838101966 edel = -0.468686D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.263752954903 HA= 310.067472881810 XC= -24.288856943000 LO= -633.682313473557 NL= 18.951325482603 EW= 219.543780995275 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3379 82 1 5 ---- TOTAL ENERGY FOR 3379 -TH ITER= -78.426646800308 edel = -0.281809D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.354063866897 HA= 305.511322078908 XC= -23.969288417113 LO= -627.529683502597 NL= 17.663158178321 EW= 219.543780995275 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3380 82 1 6 ---- TOTAL ENERGY FOR 3380 -TH ITER= -78.459870846578 edel = -0.332240D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.351379461269 HA= 304.823532129063 XC= -23.967189336669 LO= -626.830800219687 NL= 17.619426124170 EW= 219.543780995275 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3381 82 1 7 ---- TOTAL ENERGY FOR 3381 -TH ITER= -78.514148965851 edel = -0.542781D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.328906983416 HA= 302.848832490866 XC= -23.959039319965 LO= -624.779040221702 NL= 17.502410106259 EW= 219.543780995275 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3382 82 1 8 ---- TOTAL ENERGY FOR 3382 -TH ITER= -78.531006718393 edel = -0.168578D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.290116609319 HA= 302.124572652801 XC= -23.944775471067 LO= -624.008803982789 NL= 17.464102478067 EW= 219.543780995275 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3383 82 1 9 ---- TOTAL ENERGY FOR 3383 -TH ITER= -78.572298233673 edel = -0.412915D-01 : SOLVER = SUBMAT + RMM3 KI= 30.207310091262 HA= 299.666578124617 XC= -23.913397907050 LO= -621.520869320591 NL= 17.444299782813 EW= 219.543780995275 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 967, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 3383) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.79 8 1 2 11 betar_dot_Psi 0.03100 19.50 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02600 16.35 36 3 4 8 m_XC_cal_potential 0.02300 14.47 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.18 2 5 6 22 m_CD_softpart 0.00700 4.40 1 6 7 12 energy_eigen_values 0.00500 3.14 2 7 8 10 modified_gram_schmidt 0.00200 1.26 2 8 9 25 m_CD_mix_pulay 0.00100 0.63 1 9 Total cputime of ( 3383 )-th iteration 0.15900 / 733.539 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3384 82 1 10 ---- TOTAL ENERGY FOR 3384 -TH ITER= -78.587615665380 edel = -0.153174D-01 : SOLVER = SUBMAT + RMM3 KI= 30.155852963431 HA= 298.089895026020 XC= -23.894803587145 LO= -619.902851907966 NL= 17.420510845005 EW= 219.543780995275 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 610, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3385 82 1 11 ---- TOTAL ENERGY FOR 3385 -TH ITER= -78.593556100114 edel = -0.594043D-02 : SOLVER = SUBMAT + RMM3 KI= 30.143626759727 HA= 297.733063723366 XC= -23.889687916488 LO= -619.533060129590 NL= 17.408720467595 EW= 219.543780995275 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3152, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3386 82 1 12 ---- TOTAL ENERGY FOR 3386 -TH ITER= -78.597937653919 edel = -0.438155D-02 : SOLVER = SUBMAT + RMM3 KI= 30.128240698802 HA= 296.609174787372 XC= -23.883256809420 LO= -618.396736420538 NL= 17.400859094590 EW= 219.543780995275 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4163, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3387 82 1 13 ---- TOTAL ENERGY FOR 3387 -TH ITER= -78.603372870867 edel = -0.543522D-02 : SOLVER = SUBMAT + RMM3 KI= 30.097829804668 HA= 295.561922229248 XC= -23.871022059134 LO= -617.331039966487 NL= 17.395156125561 EW= 219.543780995275 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4252, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3388 82 1 14 ---- TOTAL ENERGY FOR 3388 -TH ITER= -78.604088671598 edel = -0.715801D-03 : SOLVER = SUBMAT + RMM3 KI= 30.086488801237 HA= 295.255128857733 XC= -23.865399773099 LO= -617.019727947084 NL= 17.395640394340 EW= 219.543780995275 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3354, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3389 82 1 15 ---- TOTAL ENERGY FOR 3389 -TH ITER= -78.604622881082 edel = -0.534209D-03 : SOLVER = SUBMAT + RMM3 KI= 30.072420832217 HA= 295.321583165245 XC= -23.860524148686 LO= -617.062294326799 NL= 17.380410601666 EW= 219.543780995275 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2653, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3390 82 1 16 ---- TOTAL ENERGY FOR 3390 -TH ITER= -78.604599891915 edel = 0.229892D-04 : SOLVER = SUBMAT + RMM3 KI= 30.065733078025 HA= 295.383701062089 XC= -23.858471390249 LO= -617.117502070295 NL= 17.378158433240 EW= 219.543780995275 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3391 82 1 17 ---- TOTAL ENERGY FOR 3391 -TH ITER= -78.604803618139 edel = -0.203726D-03 : SOLVER = SUBMAT + RMM3 KI= 30.061715833559 HA= 295.230948370040 XC= -23.857358709058 LO= -616.960821819699 NL= 17.376931711744 EW= 219.543780995275 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 3391) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 24.40 8 1 2 11 betar_dot_Psi 0.03100 18.45 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 16.07 36 3 4 8 m_XC_cal_potential 0.02400 14.29 2 4 5 16 evolve_WFs_in_subspace 0.01300 7.74 2 5 6 10 modified_gram_schmidt 0.01000 5.95 2 6 7 22 m_CD_softpart 0.00700 4.17 1 7 8 12 energy_eigen_values 0.00500 2.98 2 8 9 25 m_CD_mix_pulay 0.00100 0.60 1 9 Total cputime of ( 3391 )-th iteration 0.16800 / 734.825 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3392 82 1 18 ---- TOTAL ENERGY FOR 3392 -TH ITER= -78.604880429745 edel = -0.768116D-04 : SOLVER = SUBMAT + RMM3 KI= 30.056773500682 HA= 295.101260038527 XC= -23.855491921394 LO= -616.825352594590 NL= 17.374149551755 EW= 219.543780995275 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 3392) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.00 8 1 2 11 betar_dot_Psi 0.03000 18.75 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 18.13 36 3 4 8 m_XC_cal_potential 0.02400 15.00 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.12 2 5 6 22 m_CD_softpart 0.00700 4.38 1 6 7 12 energy_eigen_values 0.00600 3.75 2 7 8 10 modified_gram_schmidt 0.00200 1.25 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 10 25 m_CD_mix_pulay 0.00100 0.62 1 10 Total cputime of ( 3392 )-th iteration 0.16000 / 734.985 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3393 82 1 19 ---- TOTAL ENERGY FOR 3393 -TH ITER= -78.604902373036 edel = -0.219433D-04 : SOLVER = SUBMAT + RMM3 KI= 30.054962660774 HA= 294.999886752597 XC= -23.854530188234 LO= -616.723855521291 NL= 17.374852927842 EW= 219.543780995275 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3394 82 1 20 ---- TOTAL ENERGY FOR 3394 -TH ITER= -78.604906128998 edel = -0.375596D-05 : SOLVER = SUBMAT + RMM3 KI= 30.053976103064 HA= 294.937343436916 XC= -23.854129033087 LO= -616.660109847247 NL= 17.374232216081 EW= 219.543780995275 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3395 82 1 21 ---- TOTAL ENERGY FOR 3395 -TH ITER= -78.604917464402 edel = -0.113354D-04 : SOLVER = SUBMAT + RMM3 KI= 30.055396130847 HA= 294.975686759720 XC= -23.854708046177 LO= -616.700098235225 NL= 17.375024931159 EW= 219.543780995275 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3396 82 1 22 ---- TOTAL ENERGY FOR 3396 -TH ITER= -78.604918658951 edel = -0.119455D-05 : SOLVER = SUBMAT + RMM3 KI= 30.055689709570 HA= 294.983059517502 XC= -23.854793872763 LO= -616.707725825951 NL= 17.375070817417 EW= 219.543780995275 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3397 82 1 23 ---- TOTAL ENERGY FOR 3397 -TH ITER= -78.604919543519 edel = -0.884567D-06 : SOLVER = SUBMAT + RMM3 KI= 30.055790236109 HA= 294.999912380483 XC= -23.854841166062 LO= -616.724657710729 NL= 17.375095721406 EW= 219.543780995275 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3398 82 1 24 ---- TOTAL ENERGY FOR 3398 -TH ITER= -78.604919772070 edel = -0.228552D-06 : SOLVER = SUBMAT + RMM3 KI= 30.055512435496 HA= 294.995346956806 XC= -23.854730038002 LO= -616.719782236598 NL= 17.374952114953 EW= 219.543780995275 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3399 82 1 25 ---- TOTAL ENERGY FOR 3399 -TH ITER= -78.604919817480 edel = -0.454103D-07 : SOLVER = SUBMAT + RMM3 KI= 30.055409370846 HA= 294.989134814109 XC= -23.854684434878 LO= -616.713465444437 NL= 17.374904881604 EW= 219.543780995275 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3400 82 1 26 ---- TOTAL ENERGY FOR 3400 -TH ITER= -78.604919946246 edel = -0.128765D-06 : SOLVER = SUBMAT + RMM3 KI= 30.055459531138 HA= 294.997193143998 XC= -23.854700960451 LO= -616.721572287670 NL= 17.374919631463 EW= 219.543780995275 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3401 82 1 27 ---- TOTAL ENERGY FOR 3401 -TH ITER= -78.604919970041 edel = -0.237956D-07 : SOLVER = SUBMAT + RMM3 KI= 30.055475677528 HA= 294.997595774367 XC= -23.854706193731 LO= -616.721995082493 NL= 17.374928859013 EW= 219.543780995275 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3402 82 1 28 ---- TOTAL ENERGY FOR 3402 -TH ITER= -78.604919990268 edel = -0.202272D-07 : SOLVER = SUBMAT + RMM3 KI= 30.055471195082 HA= 294.997103210472 XC= -23.854703277462 LO= -616.721496518781 NL= 17.374924405145 EW= 219.543780995275 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3403 82 1 29 ---- TOTAL ENERGY FOR 3403 -TH ITER= -78.604920014782 edel = -0.245133D-07 : SOLVER = SUBMAT + RMM3 KI= 30.055483639567 HA= 294.995249822321 XC= -23.854707636068 LO= -616.719659092833 NL= 17.374932256955 EW= 219.543780995275 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3404 82 1 30 ---- TOTAL ENERGY FOR 3404 -TH ITER= -78.604920018668 edel = -0.388658D-08 : SOLVER = SUBMAT + RMM3 KI= 30.055463162931 HA= 294.994357687137 XC= -23.854699465860 LO= -616.718737874266 NL= 17.374915476114 EW= 219.543780995275 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3405 82 1 31 ---- TOTAL ENERGY FOR 3405 -TH ITER= -78.604920031713 edel = -0.130445D-07 : SOLVER = SUBMAT + RMM3 KI= 30.055458057660 HA= 294.994962811188 XC= -23.854697602402 LO= -616.719335759766 NL= 17.374911466332 EW= 219.543780995275 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3406 82 1 32 ---- TOTAL ENERGY FOR 3406 -TH ITER= -78.604920040615 edel = -0.890182D-08 : SOLVER = SUBMAT + RMM3 KI= 30.055460565696 HA= 294.995187151565 XC= -23.854698453053 LO= -616.719566188401 NL= 17.374915888303 EW= 219.543780995275 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3407 82 1 33 ---- TOTAL ENERGY FOR 3407 -TH ITER= -78.604920041942 edel = -0.132697D-08 : SOLVER = SUBMAT + RMM3 KI= 30.055454888143 HA= 294.994873414287 XC= -23.854696043623 LO= -616.719245200939 NL= 17.374911904915 EW= 219.543780995275 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1327D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.997642099345D-03 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 3407 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.325078 5.380336 12.067709 -0.000231 0.000000 0.000970 0.000998 !forc 2 11 9.894590 1.793445 34.264053 0.000231 0.000000 -0.000970 0.000998 !forc 3 2 8.442919 5.380336 10.648824 -0.000276 0.000000 0.000691 0.000744 !forc 4 12 5.776750 1.793445 35.682937 0.000276 0.000000 -0.000691 0.000744 !forc 5 3 3.834660 1.793445 9.320597 -0.000102 0.000000 0.000676 0.000684 !forc 6 13 10.385009 5.380336 37.011165 0.000102 0.000000 -0.000676 0.000684 !forc 7 4 10.510021 1.793445 9.143938 -0.000096 0.000000 0.000554 0.000562 !forc 8 14 3.709647 5.380336 37.187824 0.000096 0.000000 -0.000554 0.000562 !forc 9 5 0.083099 1.793445 6.865940 0.000003 0.000000 0.000518 0.000518 !forc 10 15 -0.126361 5.380336 39.478409 -0.000003 0.000000 -0.000518 0.000518 STRESS TENSOR KI 0.0041930923 0.0000000000 0.0000062479 0.0000000000 0.0042209374 0.0000000000 0.0000062479 0.0000000000 0.0042624897 STRESS TENSOR G1 -0.0004162828 -0.0000000000 -0.0000044414 -0.0000000000 -0.0004146432 0.0000000000 -0.0000044414 0.0000000000 -0.0004258755 STRESS TENSOR G2 0.0002950510 0.0000000000 0.0000029511 0.0000000000 0.0002949739 -0.0000000000 0.0000029511 -0.0000000000 0.0003008029 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014199938 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014199938 0.0000000000 -0.0000000000 0.0000000000 -0.0014199938 STRESS TENSOR XC -0.0015412256 -0.0000000000 -0.0000014903 -0.0000000000 -0.0015396630 0.0000000000 -0.0000014903 0.0000000000 -0.0015450664 STRESS TENSOR LO -0.1256368564 -0.0000000000 0.0009262621 -0.0000000000 -0.1275943706 0.0000000000 0.0009262621 0.0000000000 0.1212852703 STRESS TENSOR HA 0.0607005134 0.0000000000 -0.0002821944 0.0000000000 0.0615155676 -0.0000000000 -0.0002821944 -0.0000000000 -0.0600059442 STRESS TENSOR NL 0.0051373366 0.0000000000 -0.0000531354 0.0000000000 0.0051432557 0.0000000000 -0.0000531354 0.0000000000 0.0051101700 STRESS TENSOR EW 0.0571442421 0.0000000000 -0.0005988825 0.0000000000 0.0582648520 -0.0000000000 -0.0005988825 -0.0000000000 -0.0691104933 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000028975 0.0000000000 -0.0000031926 0.0000000000 0.0000105792 0.0000000000 -0.0000031926 0.0000000000 -0.0000035739 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000028975 0.0000000000 -0.0000031926 0.0000000000 0.0000105792 0.0000000000 -0.0000031926 0.0000000000 -0.0000035739 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.32507787 5.38033555 12.06770862 0.3040291 0.7500000 0.2604748 !ion 2 8.44291851 5.38033555 10.64882432 0.5926458 0.7500000 0.2299371 !ion 3 3.83465961 1.79344518 9.32059696 0.2694652 0.2500000 0.2011893 !ion 4 10.51002099 1.79344518 9.14393760 0.7374758 0.2500000 0.1975046 !ion 5 0.08309880 1.79344518 6.86593981 0.0062756 0.2500000 0.1481522 !ion 6 7.01452401 1.79344518 6.19941206 0.4922072 0.2500000 0.1339021 !ion 7 0.00845396 5.38033555 4.20677788 0.0008680 0.7500000 0.0907724 !ion 8 7.15070663 5.38033555 3.61328403 0.5015860 0.7500000 0.0781022 !ion 9 3.38361706 5.38033555 1.29993099 0.2373168 0.7500000 0.0281139 !ion 10 10.90127859 5.38033555 1.29353112 0.7643938 0.7500000 0.0281189 !ion 11 9.89459035 1.79344518 34.26405303 0.6959709 0.2500000 0.7395252 !ion 12 5.77674971 1.79344518 35.68293733 0.4073542 0.2500000 0.7700629 !ion 13 10.38500860 5.38033555 37.01116468 0.7305348 0.7500000 0.7988107 !ion 14 3.70964723 5.38033555 37.18782405 0.2625242 0.7500000 0.8024954 !ion 15 -0.12636050 5.38033555 39.47840897 -0.0062756 0.7500000 0.8518478 !ion 16 7.20514421 5.38033555 40.13234959 0.5077928 0.7500000 0.8660979 !ion 17 -0.05171566 1.79344518 42.13757091 -0.0008680 0.2500000 0.9092276 !ion 18 7.06896159 1.79344518 42.71847762 0.4984140 0.2500000 0.9218978 !ion 19 10.83605115 1.79344518 45.03183065 0.7626832 0.2500000 0.9718861 !ion 20 3.31838962 1.79344518 45.03823052 0.2356062 0.2500000 0.9718811 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05226430 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.004020 0.014993 0.021891 0.069117 0.080373 0.097021 ik = 2 0.027849 0.040890 0.047508 0.097406 0.098935 0.128702 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.04000 8 2 3 11 betar_dot_Psi 0.03000 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02900 36 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01400 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00600 2 8 9 23 m_CD_hardpart 0.00100 1 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 10 modified_gram_schmidt 0.00100 2 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.304029 0.750000 0.260475 4.3251 5.3803 12.0677 1 1 1 !** 2 0.592646 0.750000 0.229937 8.4429 5.3803 10.6488 1 1 1 !** 3 0.269465 0.250000 0.201189 3.8347 1.7934 9.3206 1 1 1 !** 4 0.737476 0.250000 0.197505 10.5100 1.7934 9.1439 1 1 1 !** 5 0.006276 0.250000 0.148152 0.0831 1.7934 6.8659 1 1 1 !** 6 0.492207 0.250000 0.133902 7.0145 1.7934 6.1994 1 1 1 !** 7 0.000868 0.750000 0.090772 0.0085 5.3803 4.2068 1 1 1 !** 8 0.501586 0.750000 0.078102 7.1507 5.3803 3.6133 1 1 1 !** 9 0.237317 0.750000 0.028114 3.3836 5.3803 1.2999 1 1 1 !** 10 0.764394 0.750000 0.028119 10.9013 5.3803 1.2935 1 1 1 !** 11 0.695971 0.250000 0.739525 9.8946 1.7934 34.2641 1 1 1 !** 12 0.407354 0.250000 0.770063 5.7767 1.7934 35.6829 1 1 1 !** 13 0.730535 0.750000 0.798811 10.3850 5.3803 37.0112 1 1 1 !** 14 0.262524 0.750000 0.802495 3.7096 5.3803 37.1878 1 1 1 !** 15 -0.006276 0.750000 0.851848 -0.1264 5.3803 39.4784 1 1 1 !** 16 0.507793 0.750000 0.866098 7.2051 5.3803 40.1323 1 1 1 !** 17 -0.000868 0.250000 0.909228 -0.0517 1.7934 42.1376 1 1 1 !** 18 0.498414 0.250000 0.921898 7.0690 1.7934 42.7185 1 1 1 !** 19 0.762683 0.250000 0.971886 10.8361 1.7934 45.0318 1 1 1 !** 20 0.235606 0.250000 0.971881 3.3184 1.7934 45.0382 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2629299239 -0.0000000000 -0.0125871392 b_vector -0.0000000000 7.1737807292 -0.0000000000 c_vector -0.0432617070 0.0000000000 46.3443487867 -- stress tensor obtained from iteration_unit_cell 82 -- -0.0000028975 0.0000000000 -0.0000031926 0.0000000000 0.0000105792 0.0000000000 -0.0000031926 0.0000000000 -0.0000035739 -- current cps and pos -- 4.3250778709 5.3803355469 12.0677086162 0.3040291496 0.7500000000 0.2604748106 8.4429185094 5.3803355469 10.6488243174 0.5926458326 0.7500000000 0.2299370757 3.8346596121 1.7934451823 9.3205969629 0.2694652099 0.2500000000 0.2011893360 10.5100209902 1.7934451823 9.1439376018 0.7374757803 0.2500000000 0.1975045621 0.0830987979 1.7934451823 6.8659398132 0.0062755771 0.2500000000 0.1481522340 7.0145240106 1.7934451823 6.1994120615 0.4922072031 0.2500000000 0.1339021414 0.0084539576 5.3803355469 4.2067778761 0.0008680494 0.7500000000 0.0907724224 7.1507066304 5.3803355469 3.6132840253 0.5015859648 0.7500000000 0.0781022423 3.3836170637 5.3803355469 1.2999309929 0.2373168301 0.7500000000 0.0281138514 10.9012785941 5.3803355469 1.2935311231 0.7643937904 0.7500000000 0.0281189118 9.8945903460 1.7934451823 34.2640530312 0.6959708504 0.2500000000 0.7395251894 5.7767497075 1.7934451823 35.6829373300 0.4073541674 0.2500000000 0.7700629243 10.3850086048 5.3803355469 37.0111646845 0.7305347901 0.7500000000 0.7988106640 3.7096472267 5.3803355469 37.1878240456 0.2625242197 0.7500000000 0.8024954379 -0.1263605050 5.3803355469 39.4784089735 -0.0062755771 0.7500000000 0.8518477660 7.2051442063 5.3803355469 40.1323495860 0.5077927969 0.7500000000 0.8660978586 -0.0517156647 1.7934451823 42.1375709106 -0.0008680494 0.2500000000 0.9092275776 7.0689615865 1.7934451823 42.7184776221 0.4984140352 0.2500000000 0.9218977577 10.8360511532 1.7934451823 45.0318306545 0.7626831699 0.2500000000 0.9718861486 3.3183896228 1.7934451823 45.0382305244 0.2356062096 0.2500000000 0.9718810882 -- max. stress : 0.0000105792 -- -- force acting on the unit cell -- a_vector -0.0000412870 -0.0000000000 -0.0000454911 b_vector 0.0000000000 0.0000758926 0.0000000000 c_vector -0.0001478343 0.0000000000 -0.0001654911 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0006532736 -0.0000000000 0.0007152477 b_vector -0.0000000000 -0.0008112577 0.0000000000 c_vector 0.0023206830 0.0000000000 -0.0054188663 max: 0.0054188663 -- new lattice -- a_vector 14.2635831975 -0.0000000000 -0.0118718915 b_vector -0.0000000000 7.1729694715 -0.0000000000 c_vector -0.0409410240 0.0000000000 46.3389299204 -- new cps and pos -- 4.3258809645 5.3797271036 12.0665145942 0.3040291496 0.7500000000 0.2604748106 8.4438392803 5.3797271036 10.6480022078 0.5926458326 0.7500000000 0.2299370757 3.8353025432 1.7932423679 9.3196994792 0.2694652099 0.2500000000 0.2011893360 10.5109611091 1.7932423679 9.1433948289 0.7374757803 0.2500000000 0.1975045621 0.0834467120 1.7932423679 6.8651414846 0.0062755771 0.2500000000 0.1481522340 7.0151563010 1.7932423679 6.1990385137 0.4922072031 0.2500000000 0.1339021414 0.0086651787 5.3797271036 4.2062866133 0.0008680494 0.7500000000 0.0907724224 7.1512155538 5.3797271036 3.6132195579 0.5015859648 0.7500000000 0.0781022423 3.3838373399 5.3797271036 1.2999483880 0.2373168301 0.7500000000 0.0281138514 10.9018432074 5.3797271036 1.2939254814 0.7643937904 0.7500000000 0.0281189118 9.8967612090 1.7932423679 34.2605434347 0.6959708504 0.2500000000 0.7395251894 5.7788028932 1.7932423679 35.6790558211 0.4073541674 0.2500000000 0.7700629243 10.3873396303 5.3797271036 37.0073585497 0.7305347901 0.7500000000 0.7988106640 3.7116810644 5.3797271036 37.1836632000 0.2625242197 0.7500000000 0.8024954379 -0.1243877360 5.3797271036 39.4737884358 -0.0062755771 0.7500000000 0.8518477660 7.2074858725 5.3797271036 40.1280195151 0.5077927969 0.7500000000 0.8660978586 -0.0496062027 1.7932423679 42.1326433071 -0.0008680494 0.2500000000 0.9092275776 7.0714266197 1.7932423679 42.7138384710 0.4984140352 0.2500000000 0.9218977577 10.8388048336 1.7932423679 45.0271096409 0.7626831699 0.2500000000 0.9718861486 3.3207989661 1.7932423679 45.0331325475 0.2356062096 0.2500000000 0.9718810882 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4405 0.0000 0.0001 14.2636 -0.0000 -0.0409 0.0000 0.8760 0.0000 -0.0000 7.1730 0.0000 0.0004 -0.0000 0.1356 -0.0119 -0.0000 46.3389 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.26359 a2= 7.17297 a3= 46.33895 a.u. a = 90.00000 b = 90.09831 g = 90.00000 deg. axis angle 18.97498 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4405 0.0000 0.0001 14.2636 -0.0000 -0.0409 0.0000 0.8760 0.0000 -0.0000 7.1730 0.0000 0.0004 -0.0000 0.1356 -0.0119 -0.0000 46.3389 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.325880965 5.379727104 12.066514594 0.000000000 2 8.443839280 5.379727104 10.648002208 0.000000000 3 3.835302543 1.793242368 9.319699479 0.000000000 4 10.510961109 1.793242368 9.143394829 0.000000000 5 0.083446712 1.793242368 6.865141485 0.000000000 6 7.015156301 1.793242368 6.199038514 0.000000000 7 0.008665179 5.379727104 4.206286613 0.000000000 8 7.151215554 5.379727104 3.613219558 0.000000000 9 3.383837340 5.379727104 1.299948388 0.000000000 10 10.901843207 5.379727104 1.293925481 0.000000000 11 9.896761209 1.793242368 34.260543435 0.000000000 12 5.778802893 1.793242368 35.679055821 0.000000000 13 10.387339630 5.379727104 37.007358550 0.000000000 14 3.711681064 5.379727104 37.183663200 0.000000000 15 -0.124387736 5.379727104 39.473788436 0.000000000 16 7.207485873 5.379727104 40.128019515 0.000000000 17 -0.049606203 1.793242368 42.132643307 0.000000000 18 7.071426620 1.793242368 42.713838471 0.000000000 19 10.838804834 1.793242368 45.027109641 0.000000000 20 3.320798966 1.793242368 45.033132548 0.000000000 === Symmetrized internal coordinates === 1 0.304029150 0.750000000 0.260474811 2 0.592645833 0.750000000 0.229937076 3 0.269465210 0.250000000 0.201189336 4 0.737475780 0.250000000 0.197504562 5 0.006275577 0.250000000 0.148152234 6 0.492207203 0.250000000 0.133902141 7 0.000868049 0.750000000 0.090772422 8 0.501585965 0.750000000 0.078102242 9 0.237316830 0.750000000 0.028113851 10 0.764393790 0.750000000 0.028118912 11 0.695970850 0.250000000 0.739525189 12 0.407354167 0.250000000 0.770062924 13 0.730534790 0.750000000 0.798810664 14 0.262524220 0.750000000 0.802495438 15 -0.006275577 0.750000000 0.851847766 16 0.507792797 0.750000000 0.866097859 17 -0.000868049 0.250000000 0.909227578 18 0.498414035 0.250000000 0.921897758 19 0.762683170 0.250000000 0.971886149 20 0.235606210 0.250000000 0.971881088 === Lattice parameters === a ,b ,c = 14.26358814 7.17296947 46.33894801 Bohr alpha,beta,gamma = 90.00000000 90.09831004 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 3.5865 0.0000 1.0000 0.0000 0.5000 -0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 3.5865 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 60 KNXP,KNYP,KNZP = 19 10 60 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 60 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5147 41019 41019 !pwBS kgp_reduced = 41019 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 41019 !kgp = 41019 !kgp_reduced = 41019 !|| ista_kngp, iend_kngp = 1, 2051, mp_kngp = 2051, kngp = 41019 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 629 n_rGpv = 19 10 60 mmdim = 38 20 120 !pwBS: g_list size = 38 20 120 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 108738944 104169344 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 54269760 99583168 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1101 -0.3285 0.0677 -0.2500 -0.3750 0.5000 0.5000 2 -0.1101 -0.1095 0.0677 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5149 5149 6425 !# JJT(=sum(iba)) = 10250 MEAN GRV = 3.99982797 !# pwbs kg_gamma = 0 ! iba( 1) = 5101, nbase( 5101, 1) = 6425 ! iba( 2) = 5149, nbase( 5149, 2) = 5807 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2051, mp_kgpm = 2051, kgpm = 41019 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5101 <> !|| ik = 2 iba( 2) = 5149 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002013893382 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2013893382D-02 alf = 2.166667 aamin = 13.000000 ! kg = 41019 newldg = 13601 Ewald sum = 0.219524582263D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.86600 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 15 m_ES_Vnonlocal_W 0.04000 8 3 4 11 betar_dot_Psi 0.03500 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03400 42 5 6 2 m_PP_vanderbilt_type 0.01700 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 16 evolve_WFs_in_subspace 0.01400 2 8 9 12 energy_eigen_values 0.01100 4 9 10 4 m_PP_local_part 0.01100 1 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00400 4 12 13 25 m_CD_mix_pulay 0.00100 1 13 14 23 m_CD_hardpart 0.00100 1 14 15 30 m_CD_wd_chgq 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 3408 83 1 1 ---- TOTAL ENERGY FOR 3408 -TH ITER= -47.956676334865 edel = 0.306482D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.675830390136 HA= 225.190320628328 XC= -21.859935581700 LO= -539.648537507074 NL= 17.161063472471 EW= 219.524582262974 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1179, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 3408) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06200 23.85 6 1 2 17 decide_correction_vector 0.05500 21.15 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.15 54 3 4 20 prepare_Hloc_phi 0.03900 15.00 6 4 5 15 m_ES_Vnonlocal_W 0.03800 14.62 8 5 6 8 m_XC_cal_potential 0.02400 9.23 2 6 7 11 betar_dot_Psi 0.02100 8.08 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.77 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.62 6 9 10 22 m_CD_softpart 0.00700 2.69 1 10 Total cputime of ( 3408 )-th iteration 0.26000 / 738.722 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3409 83 1 2 ---- TOTAL ENERGY FOR 3409 -TH ITER= -75.800090821319 edel = -0.278434D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.862842727187 HA= 316.909464992985 XC= -24.273918234980 LO= -641.762367302535 NL= 20.939304733051 EW= 219.524582262974 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 167, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3410 83 1 3 ---- TOTAL ENERGY FOR 3410 -TH ITER= -77.781081596939 edel = -0.198099D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.688586022006 HA= 311.733433695514 XC= -24.392593766295 LO= -636.061157439011 NL= 19.726067627873 EW= 219.524582262974 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3411 83 1 4 ---- TOTAL ENERGY FOR 3411 -TH ITER= -78.234805209324 edel = -0.453724D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.227177633106 HA= 308.214972281041 XC= -24.283041530002 LO= -631.853046116132 NL= 18.934550259689 EW= 219.524582262974 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3412 83 1 5 ---- TOTAL ENERGY FOR 3412 -TH ITER= -78.437770908199 edel = -0.202966D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.342403868888 HA= 305.328417501094 XC= -23.966277899186 LO= -627.311694043225 NL= 17.644797401256 EW= 219.524582262974 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3413 83 1 6 ---- TOTAL ENERGY FOR 3413 -TH ITER= -78.463920883760 edel = -0.261500D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.332454100271 HA= 304.709849697873 XC= -23.960379137676 LO= -626.663970216212 NL= 17.593542409009 EW= 219.524582262974 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 3413) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06400 23.36 6 1 2 17 decide_correction_vector 0.05800 21.17 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 15.33 54 3 4 20 prepare_Hloc_phi 0.04000 14.60 6 4 5 15 m_ES_Vnonlocal_W 0.03500 12.77 8 5 6 11 betar_dot_Psi 0.02500 9.12 10 6 7 16 evolve_WFs_in_subspace 0.02300 8.39 2 7 8 8 m_XC_cal_potential 0.02300 8.39 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.38 6 9 10 22 m_CD_softpart 0.00800 2.92 1 10 Total cputime of ( 3413 )-th iteration 0.27400 / 740.038 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3414 83 1 7 ---- TOTAL ENERGY FOR 3414 -TH ITER= -78.519955761116 edel = -0.560349D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.341481821287 HA= 302.611847949355 XC= -23.963863212527 LO= -624.547128676900 NL= 17.513124094694 EW= 219.524582262974 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 3414) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06500 24.90 6 1 2 17 decide_correction_vector 0.05400 20.69 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04100 15.71 54 3 4 20 prepare_Hloc_phi 0.04000 15.33 6 4 5 15 m_ES_Vnonlocal_W 0.03700 14.18 8 5 6 8 m_XC_cal_potential 0.02400 9.20 2 6 7 11 betar_dot_Psi 0.02300 8.81 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.75 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01000 3.83 6 9 10 22 m_CD_softpart 0.00700 2.68 1 10 Total cputime of ( 3414 )-th iteration 0.26100 / 740.299 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3415 83 1 8 ---- TOTAL ENERGY FOR 3415 -TH ITER= -78.537877758286 edel = -0.179220D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.273599781359 HA= 301.794047733887 XC= -23.939147562552 LO= -623.638368866519 NL= 17.447408892565 EW= 219.524582262974 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 479, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3416 83 1 9 ---- TOTAL ENERGY FOR 3416 -TH ITER= -78.581159905275 edel = -0.432821D-01 : SOLVER = SUBMAT + RMM3 KI= 30.172290851618 HA= 298.834292824633 XC= -23.900672456952 LO= -620.624920051820 NL= 17.413266664271 EW= 219.524582262974 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1315, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 3416) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03600 22.64 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02700 16.98 36 2 3 8 m_XC_cal_potential 0.02300 14.47 2 3 4 11 betar_dot_Psi 0.02200 13.84 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.43 2 5 6 10 modified_gram_schmidt 0.01300 8.18 2 6 7 22 m_CD_softpart 0.00700 4.40 1 7 8 12 energy_eigen_values 0.00500 3.14 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 10 25 m_CD_mix_pulay 0.00100 0.63 1 10 Total cputime of ( 3416 )-th iteration 0.15900 / 740.721 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3417 83 1 10 ---- TOTAL ENERGY FOR 3417 -TH ITER= -78.591245228505 edel = -0.100853D-01 : SOLVER = SUBMAT + RMM3 KI= 30.126302093528 HA= 297.552411758997 XC= -23.884019079331 LO= -619.307023677029 NL= 17.396501412356 EW= 219.524582262974 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 222, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3418 83 1 11 ---- TOTAL ENERGY FOR 3418 -TH ITER= -78.590864359036 edel = 0.380869D-03 : SOLVER = SUBMAT + RMM3 KI= 30.152875770494 HA= 298.038248082661 XC= -23.893604742047 LO= -619.829070510259 NL= 17.416104777141 EW= 219.524582262974 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2103, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3419 83 1 12 ---- TOTAL ENERGY FOR 3419 -TH ITER= -78.591117847106 edel = -0.253488D-03 : SOLVER = SUBMAT + RMM3 KI= 30.171263130963 HA= 297.683510776250 XC= -23.899338680427 LO= -619.502865309001 NL= 17.431729972135 EW= 219.524582262974 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3453, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3420 83 1 13 ---- TOTAL ENERGY FOR 3420 -TH ITER= -78.600184630817 edel = -0.906678D-02 : SOLVER = SUBMAT + RMM3 KI= 30.131852949086 HA= 296.491834392580 XC= -23.883887040310 LO= -618.279408109406 NL= 17.414840914260 EW= 219.524582262974 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4518, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3421 83 1 14 ---- TOTAL ENERGY FOR 3421 -TH ITER= -78.604032352804 edel = -0.384772D-02 : SOLVER = SUBMAT + RMM3 KI= 30.092079954594 HA= 295.313402429366 XC= -23.867905195068 LO= -617.059055758418 NL= 17.392863953748 EW= 219.524582262974 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3936, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3422 83 1 15 ---- TOTAL ENERGY FOR 3422 -TH ITER= -78.604432276855 edel = -0.399924D-03 : SOLVER = SUBMAT + RMM3 KI= 30.050538072827 HA= 294.700863124414 XC= -23.852150252340 LO= -616.389169955556 NL= 17.360904470826 EW= 219.524582262974 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2886, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3423 83 1 16 ---- TOTAL ENERGY FOR 3423 -TH ITER= -78.604355636355 edel = 0.766405D-04 : SOLVER = SUBMAT + RMM3 KI= 30.053943244273 HA= 294.765143342764 XC= -23.854117411719 LO= -616.468080127058 NL= 17.374173052411 EW= 219.524582262974 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 628, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3424 83 1 17 ---- TOTAL ENERGY FOR 3424 -TH ITER= -78.604842976047 edel = -0.487340D-03 : SOLVER = SUBMAT + RMM3 KI= 30.060937644577 HA= 295.076955552458 XC= -23.857094064807 LO= -616.785635503672 NL= 17.375411132423 EW= 219.524582262974 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3425 83 1 18 ---- TOTAL ENERGY FOR 3425 -TH ITER= -78.604747542741 edel = 0.954333D-04 : SOLVER = SUBMAT + RMM3 KI= 30.064885781042 HA= 295.251915897927 XC= -23.858722340203 LO= -616.965351544066 NL= 17.377942399586 EW= 219.524582262974 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3426 83 1 19 ---- TOTAL ENERGY FOR 3426 -TH ITER= -78.604867341707 edel = -0.119799D-03 : SOLVER = SUBMAT + RMM3 KI= 30.060587957706 HA= 295.104370196060 XC= -23.856825430356 LO= -616.814066870558 NL= 17.376484542468 EW= 219.524582262974 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3427 83 1 20 ---- TOTAL ENERGY FOR 3427 -TH ITER= -78.604889520697 edel = -0.221790D-04 : SOLVER = SUBMAT + RMM3 KI= 30.060025780790 HA= 295.059648161996 XC= -23.856581088524 LO= -616.769071574642 NL= 17.376506936709 EW= 219.524582262974 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3428 83 1 21 ---- TOTAL ENERGY FOR 3428 -TH ITER= -78.604903398064 edel = -0.138774D-04 : SOLVER = SUBMAT + RMM3 KI= 30.057476875387 HA= 294.969976705707 XC= -23.855541283977 LO= -616.676655518166 NL= 17.375257560011 EW= 219.524582262974 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3429 83 1 22 ---- TOTAL ENERGY FOR 3429 -TH ITER= -78.604902297133 edel = 0.110093D-05 : SOLVER = SUBMAT + RMM3 KI= 30.057072503352 HA= 294.944942194205 XC= -23.855383397758 LO= -616.651337654559 NL= 17.375221794652 EW= 219.524582262974 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3430 83 1 23 ---- TOTAL ENERGY FOR 3430 -TH ITER= -78.604903434207 edel = -0.113707D-05 : SOLVER = SUBMAT + RMM3 KI= 30.057056285355 HA= 294.948628919977 XC= -23.855375255322 LO= -616.654921768158 NL= 17.375126120967 EW= 219.524582262974 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3431 83 1 24 ---- TOTAL ENERGY FOR 3431 -TH ITER= -78.604904305529 edel = -0.871322D-06 : SOLVER = SUBMAT + RMM3 KI= 30.057261536392 HA= 294.954105586938 XC= -23.855456089565 LO= -616.660665574154 NL= 17.375267971886 EW= 219.524582262974 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3432 83 1 25 ---- TOTAL ENERGY FOR 3432 -TH ITER= -78.604905431497 edel = -0.112597D-05 : SOLVER = SUBMAT + RMM3 KI= 30.057614047835 HA= 294.967289945493 XC= -23.855588276499 LO= -616.674204750369 NL= 17.375401339069 EW= 219.524582262974 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3433 83 1 26 ---- TOTAL ENERGY FOR 3433 -TH ITER= -78.604905613041 edel = -0.181544D-06 : SOLVER = SUBMAT + RMM3 KI= 30.058007339069 HA= 294.985646808938 XC= -23.855740823408 LO= -616.692966011032 NL= 17.375564810418 EW= 219.524582262974 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3434 83 1 27 ---- TOTAL ENERGY FOR 3434 -TH ITER= -78.604905718090 edel = -0.105049D-06 : SOLVER = SUBMAT + RMM3 KI= 30.057893355169 HA= 294.982473798903 XC= -23.855693414975 LO= -616.689642781733 NL= 17.375481061571 EW= 219.524582262974 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3435 83 1 28 ---- TOTAL ENERGY FOR 3435 -TH ITER= -78.604905802507 edel = -0.844170D-07 : SOLVER = SUBMAT + RMM3 KI= 30.057797336082 HA= 294.978900169943 XC= -23.855657364211 LO= -616.685971227106 NL= 17.375443019810 EW= 219.524582262974 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3436 83 1 29 ---- TOTAL ENERGY FOR 3436 -TH ITER= -78.604905815399 edel = -0.128915D-07 : SOLVER = SUBMAT + RMM3 KI= 30.057789730757 HA= 294.978951120661 XC= -23.855654025840 LO= -616.686012050220 NL= 17.375437146270 EW= 219.524582262974 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3437 83 1 30 ---- TOTAL ENERGY FOR 3437 -TH ITER= -78.604905824957 edel = -0.955785D-08 : SOLVER = SUBMAT + RMM3 KI= 30.057789884968 HA= 294.978586495376 XC= -23.855654305861 LO= -616.685660275371 NL= 17.375450112958 EW= 219.524582262974 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3438 83 1 31 ---- TOTAL ENERGY FOR 3438 -TH ITER= -78.604905830012 edel = -0.505570D-08 : SOLVER = SUBMAT + RMM3 KI= 30.057758448035 HA= 294.977341097032 XC= -23.855641507736 LO= -616.684381718576 NL= 17.375435588258 EW= 219.524582262974 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3439 83 1 32 ---- TOTAL ENERGY FOR 3439 -TH ITER= -78.604905832244 edel = -0.223129D-08 : SOLVER = SUBMAT + RMM3 KI= 30.057760249199 HA= 294.977290012830 XC= -23.855642513238 LO= -616.684333743849 NL= 17.375437899840 EW= 219.524582262974 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3440 83 1 33 ---- TOTAL ENERGY FOR 3440 -TH ITER= -78.604905833316 edel = -0.107224D-08 : SOLVER = SUBMAT + RMM3 KI= 30.057761165786 HA= 294.977360649566 XC= -23.855642600661 LO= -616.684403142183 NL= 17.375435831203 EW= 219.524582262974 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1072D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 3440 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.325881 5.379727 12.066515 -0.000229 0.000000 0.001006 0.001032 !forc 2 11 9.896761 1.793242 34.260543 0.000229 0.000000 -0.001006 0.001032 !forc 3 2 8.443839 5.379727 10.648002 -0.000307 0.000000 0.000715 0.000778 !forc 4 12 5.778803 1.793242 35.679056 0.000307 0.000000 -0.000715 0.000778 !forc 5 3 3.835303 1.793242 9.319699 -0.000130 0.000000 0.000672 0.000685 !forc 6 13 10.387340 5.379727 37.007359 0.000130 0.000000 -0.000672 0.000685 !forc 7 4 10.510961 1.793242 9.143395 -0.000083 0.000000 0.000553 0.000559 !forc 8 14 3.711681 5.379727 37.183663 0.000083 0.000000 -0.000553 0.000559 !forc 9 5 0.083447 1.793242 6.865141 0.000021 0.000000 0.000553 0.000554 !forc 10 15 -0.124388 5.379727 39.473788 -0.000021 0.000000 -0.000553 0.000554 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 41019 newldg = 13601 Ewald sum = 0.219340192227D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 3440) >> no id subroutine name time(sec) r(%) count no(2) 1 8 m_XC_cal_potential 0.03500 16.91 3 1 2 15 m_ES_Vnonlocal_W 0.03300 15.94 8 2 3 13 m_ES_WF_in_Rspace(1) 0.03200 15.46 42 3 4 11 betar_dot_Psi 0.03100 14.98 12 4 5 26 m_Force_term_drv_of_flmt 0.01600 7.73 1 5 6 16 evolve_WFs_in_subspace 0.01500 7.25 2 6 7 10 modified_gram_schmidt 0.01500 7.25 4 7 8 12 energy_eigen_values 0.01000 4.83 4 8 9 22 m_CD_softpart 0.00700 3.38 1 9 10 25 m_CD_mix_pulay 0.00200 0.97 1 10 Total cputime of ( 3440 )-th iteration 0.20700 / 744.617 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3441 83 2 1 ---- TOTAL ENERGY FOR 3441 -TH ITER= -78.604927256031 edel = -0.214227D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.054508613443 HA= 294.796769864158 XC= -23.854318350666 LO= -616.316414647154 NL= 17.374335037042 EW= 219.340192227146 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 3441) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.07000 25.55 6 1 2 17 decide_correction_vector 0.05600 20.44 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 15.69 54 3 4 20 prepare_Hloc_phi 0.03900 14.23 6 4 5 15 m_ES_Vnonlocal_W 0.03600 13.14 8 5 6 11 betar_dot_Psi 0.02600 9.49 10 6 7 8 m_XC_cal_potential 0.02600 9.49 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.47 2 8 9 22 m_CD_softpart 0.01100 4.01 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.01000 3.65 6 10 Total cputime of ( 3441 )-th iteration 0.27400 / 744.891 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3442 83 2 2 ---- TOTAL ENERGY FOR 3442 -TH ITER= -78.604927353372 edel = -0.973405D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.054412199954 HA= 294.787586858065 XC= -23.854286392830 LO= -616.307299640896 NL= 17.374467395189 EW= 219.340192227146 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 3442) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06300 24.23 6 1 2 17 decide_correction_vector 0.05700 21.92 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04000 15.38 54 3 4 20 prepare_Hloc_phi 0.03800 14.62 6 4 5 15 m_ES_Vnonlocal_W 0.03700 14.23 8 5 6 11 betar_dot_Psi 0.02400 9.23 10 6 7 8 m_XC_cal_potential 0.02200 8.46 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.38 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.62 6 9 10 22 m_CD_softpart 0.00800 3.08 1 10 Total cputime of ( 3442 )-th iteration 0.26000 / 745.152 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3443 83 2 3 ---- TOTAL ENERGY FOR 3443 -TH ITER= -78.604927415846 edel = -0.624736D-07 : SOLVER = SUBMAT + RMM3 KI= 30.054462335706 HA= 294.789022912910 XC= -23.854306834833 LO= -616.308811229217 NL= 17.374513172442 EW= 219.340192227146 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 3443) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03500 22.01 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03000 18.87 36 2 3 11 betar_dot_Psi 0.02400 15.09 10 3 4 8 m_XC_cal_potential 0.02200 13.84 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.81 2 5 6 10 modified_gram_schmidt 0.01200 7.55 2 6 7 22 m_CD_softpart 0.00700 4.40 1 7 8 12 energy_eigen_values 0.00500 3.14 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 3443 )-th iteration 0.15900 / 745.310 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3444 83 2 4 ---- TOTAL ENERGY FOR 3444 -TH ITER= -78.604927467184 edel = -0.513388D-07 : SOLVER = SUBMAT + RMM3 KI= 30.054516990399 HA= 294.791375626108 XC= -23.854325868741 LO= -616.311226618397 NL= 17.374540176300 EW= 219.340192227146 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3445 83 2 5 ---- TOTAL ENERGY FOR 3445 -TH ITER= -78.604927502039 edel = -0.348545D-07 : SOLVER = SUBMAT + RMM3 KI= 30.054595583934 HA= 294.795691580352 XC= -23.854354248577 LO= -616.315652597646 NL= 17.374599952752 EW= 219.340192227146 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3446 83 2 6 ---- TOTAL ENERGY FOR 3446 -TH ITER= -78.604927503782 edel = -0.174276D-08 : SOLVER = SUBMAT + RMM3 KI= 30.054595031897 HA= 294.795625401518 XC= -23.854353339681 LO= -616.315587475617 NL= 17.374600650956 EW= 219.340192227146 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1743D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.969571732125D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 3446 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.325081 5.379727 12.070036 -0.000241 0.000000 0.000939 0.000970 !forc 2 11 9.897561 1.793242 34.257022 0.000241 0.000000 -0.000939 0.000970 !forc 3 2 8.442764 5.379727 10.650505 -0.000246 0.000000 0.000665 0.000709 !forc 4 12 5.779878 1.793242 35.676553 0.000246 0.000000 -0.000665 0.000709 !forc 5 3 3.834849 1.793242 9.322052 -0.000075 0.000000 0.000692 0.000696 !forc 6 13 10.387794 5.379727 37.005006 0.000075 0.000000 -0.000692 0.000696 !forc 7 4 10.510670 1.793242 9.145329 -0.000126 0.000000 0.000566 0.000580 !forc 8 14 3.711972 5.379727 37.181729 0.000126 0.000000 -0.000566 0.000580 !forc 9 6 7.015006 1.793242 6.200843 -0.000059 0.000000 0.000472 0.000476 !forc 10 16 7.207636 5.379727 40.126215 0.000059 0.000000 -0.000472 0.000476 STRESS TENSOR KI 0.0041935744 0.0000000000 0.0000061781 0.0000000000 0.0042219962 -0.0000000000 0.0000061781 -0.0000000000 0.0042629206 STRESS TENSOR G1 -0.0004163537 -0.0000000000 -0.0000044412 -0.0000000000 -0.0004147251 0.0000000000 -0.0000044412 0.0000000000 -0.0004259342 STRESS TENSOR G2 0.0002951006 0.0000000000 0.0000029508 0.0000000000 0.0002950321 -0.0000000000 0.0000029508 -0.0000000000 0.0003008442 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014202344 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014202344 0.0000000000 -0.0000000000 0.0000000000 -0.0014202344 STRESS TENSOR XC -0.0015414874 -0.0000000000 -0.0000014904 -0.0000000000 -0.0015399274 0.0000000000 -0.0000014904 0.0000000000 -0.0015453244 STRESS TENSOR LO -0.1255740869 -0.0000000000 0.0009139911 -0.0000000000 -0.1275318314 -0.0000000000 0.0009139911 -0.0000000000 0.1212207399 STRESS TENSOR HA 0.0606692669 0.0000000000 -0.0002762250 0.0000000000 0.0614848856 0.0000000000 -0.0002762250 0.0000000000 -0.0599744891 STRESS TENSOR NL 0.0051382386 0.0000000000 -0.0000531179 0.0000000000 0.0051439825 -0.0000000000 -0.0000531179 -0.0000000000 0.0051111344 STRESS TENSOR EW 0.0571114618 0.0000000000 -0.0005925228 0.0000000000 0.0582315616 0.0000000000 -0.0005925228 0.0000000000 -0.0690788383 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000030326 0.0000000000 -0.0000031868 0.0000000000 0.0000106671 0.0000000000 -0.0000031868 0.0000000000 -0.0000038569 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000030326 0.0000000000 -0.0000031868 0.0000000000 0.0000106671 0.0000000000 -0.0000031868 0.0000000000 -0.0000038569 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.32508078 5.37972710 12.07003630 0.3039733 0.7500000 0.2605508 !ion 2 8.44276445 5.37972710 10.65050489 0.5925706 0.7500000 0.2299911 !ion 3 3.83484858 1.79324237 9.32205214 0.2694335 0.2500000 0.2012401 !ion 4 10.51066985 1.79324237 9.14532917 0.7374555 0.2500000 0.1975463 !ion 5 0.08352157 1.79324237 6.86707741 0.0062809 0.2500000 0.1481940 !ion 6 7.01500643 1.79324237 6.20084305 0.4921968 0.2500000 0.1339411 !ion 7 0.00839263 5.37972710 4.20707338 0.0008490 0.7500000 0.0907894 !ion 8 7.15098565 5.37972710 3.61387239 0.5015699 0.7500000 0.0781163 !ion 9 3.38404089 5.37972710 1.30052224 0.2373311 0.7500000 0.0281262 !ion 10 10.90192135 5.37972710 1.29452737 0.7643993 0.7500000 0.0281319 !ion 11 9.89756140 1.79324237 34.25702173 0.6960267 0.2500000 0.7394492 !ion 12 5.77987772 1.79324237 35.67655314 0.4074294 0.2500000 0.7700089 !ion 13 10.38779359 5.37972710 37.00500589 0.7305665 0.7500000 0.7987599 !ion 14 3.71197232 5.37972710 37.18172886 0.2625445 0.7500000 0.8024537 !ion 15 -0.12446259 5.37972710 39.47185251 -0.0062809 0.7500000 0.8518060 !ion 16 7.20763574 5.37972710 40.12621498 0.5078032 0.7500000 0.8660589 !ion 17 -0.04933366 1.79324237 42.13185654 -0.0008490 0.2500000 0.9092106 !ion 18 7.07165653 1.79324237 42.71318564 0.4984301 0.2500000 0.9218837 !ion 19 10.83860129 1.79324237 45.02653579 0.7626689 0.2500000 0.9718738 !ion 20 3.32072083 1.79324237 45.03253066 0.2356007 0.2500000 0.9718681 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05339541 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.004062 0.015017 0.021913 0.069161 0.080417 0.097056 ik = 2 0.027879 0.040913 0.047534 0.097466 0.099002 0.128746 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.03500 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 36 3 4 11 betar_dot_Psi 0.02400 10 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01500 2 6 7 10 modified_gram_schmidt 0.01200 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00500 2 9 10 23 m_CD_hardpart 0.00100 1 10 11 28 m_Force_term_Elocal_and_Epc 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303973 0.750000 0.260551 4.3251 5.3797 12.0700 1 1 1 !** 2 0.592571 0.750000 0.229991 8.4428 5.3797 10.6505 1 1 1 !** 3 0.269434 0.250000 0.201240 3.8348 1.7932 9.3221 1 1 1 !** 4 0.737455 0.250000 0.197546 10.5107 1.7932 9.1453 1 1 1 !** 5 0.006281 0.250000 0.148194 0.0835 1.7932 6.8671 1 1 1 !** 6 0.492197 0.250000 0.133941 7.0150 1.7932 6.2008 1 1 1 !** 7 0.000849 0.750000 0.090789 0.0084 5.3797 4.2071 1 1 1 !** 8 0.501570 0.750000 0.078116 7.1510 5.3797 3.6139 1 1 1 !** 9 0.237331 0.750000 0.028126 3.3840 5.3797 1.3005 1 1 1 !** 10 0.764399 0.750000 0.028132 10.9019 5.3797 1.2945 1 1 1 !** 11 0.696027 0.250000 0.739449 9.8976 1.7932 34.2570 1 1 1 !** 12 0.407429 0.250000 0.770009 5.7799 1.7932 35.6766 1 1 1 !** 13 0.730566 0.750000 0.798760 10.3878 5.3797 37.0050 1 1 1 !** 14 0.262545 0.750000 0.802454 3.7120 5.3797 37.1817 1 1 1 !** 15 -0.006281 0.750000 0.851806 -0.1245 5.3797 39.4719 1 1 1 !** 16 0.507803 0.750000 0.866059 7.2076 5.3797 40.1262 1 1 1 !** 17 -0.000849 0.250000 0.909211 -0.0493 1.7932 42.1319 1 1 1 !** 18 0.498430 0.250000 0.921884 7.0717 1.7932 42.7132 1 1 1 !** 19 0.762669 0.250000 0.971874 10.8386 1.7932 45.0265 1 1 1 !** 20 0.235601 0.250000 0.971868 3.3207 1.7932 45.0325 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2635831975 -0.0000000000 -0.0118718915 b_vector -0.0000000000 7.1729694715 -0.0000000000 c_vector -0.0409410240 0.0000000000 46.3389299204 -- stress tensor obtained from iteration_unit_cell 83 -- -0.0000030326 0.0000000000 -0.0000031868 0.0000000000 0.0000106671 0.0000000000 -0.0000031868 0.0000000000 -0.0000038569 -- current cps and pos -- 4.3250807754 5.3797271036 12.0700363011 0.3039732676 0.7500000000 0.2605507952 8.4427644518 5.3797271036 10.6505048914 0.5925706328 0.7500000000 0.2299910646 3.8348485813 1.7932423679 9.3220521392 0.2694335290 0.2500000000 0.2012400986 10.5106698539 1.7932423679 9.1453291736 0.7374554806 0.2500000000 0.1975463003 0.0835215706 1.7932423679 6.8670774055 0.0062809453 0.2500000000 0.1481940128 7.0150064324 1.7932423679 6.2008430516 0.4921968078 0.2500000000 0.1339410808 0.0083926340 5.3797271036 4.2070733789 0.0008489904 0.7500000000 0.0907893960 7.1509856469 5.3797271036 3.6138723895 0.5015698868 0.7500000000 0.0781163264 3.3840408861 5.3797271036 1.3005222375 0.2373311360 0.7500000000 0.0281262388 10.9019213470 5.3797271036 1.2945273698 0.7643993059 0.7500000000 0.0281319020 9.8975613981 1.7932423679 34.2570217278 0.6960267324 0.2500000000 0.7394492048 5.7798777217 1.7932423679 35.6765531375 0.4074293672 0.2500000000 0.7700089354 10.3877935922 5.3797271036 37.0050058897 0.7305664710 0.7500000000 0.7987599014 3.7119723196 5.3797271036 37.1817288553 0.2625445194 0.7500000000 0.8024536997 -0.1244625946 5.3797271036 39.4718525149 -0.0062809453 0.7500000000 0.8518059872 7.2076357411 5.3797271036 40.1262149773 0.5078031922 0.7500000000 0.8660589192 -0.0493336581 1.7932423679 42.1318565415 -0.0008489904 0.2500000000 0.9092106040 7.0716565266 1.7932423679 42.7131856394 0.4984301132 0.2500000000 0.9218836736 10.8386012874 1.7932423679 45.0265357914 0.7626688640 0.2500000000 0.9718737612 3.3207208265 1.7932423679 45.0325306591 0.2356006941 0.2500000000 0.9718680980 -- max. stress : 0.0000106671 -- -- force acting on the unit cell -- a_vector -0.0000432184 -0.0000000000 -0.0000454088 b_vector 0.0000000000 0.0000765146 0.0000000000 c_vector -0.0001475467 0.0000000000 -0.0001785945 !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0007837529 -0.0000000000 0.0008602339 b_vector -0.0000000000 -0.0009805198 0.0000000000 c_vector 0.0027911797 0.0000000000 -0.0064119700 max: 0.0064119700 -- new lattice -- a_vector 14.2643669504 -0.0000000000 -0.0110116576 b_vector -0.0000000000 7.1719889517 -0.0000000000 c_vector -0.0381498443 0.0000000000 46.3325179504 -- new cps and pos -- 4.3260462595 5.3789917138 12.0686271453 0.3039732676 0.7500000000 0.2605507952 8.4438708271 5.3789917138 10.6495399449 0.5925706328 0.7500000000 0.2299910646 3.8356214479 1.7929972379 9.3209935696 0.2694335290 0.2500000000 0.2012400986 10.5117992240 1.7929972379 9.1446968969 0.7374554806 0.2500000000 0.1975463003 0.0839401294 1.7929972379 6.8661325930 0.0062809453 0.2500000000 0.1481940128 7.0157660467 1.7929972379 6.2004076298 0.4921968078 0.2500000000 0.1339410808 0.0086467090 5.3789917138 4.2064919704 0.0008489904 0.7500000000 0.0907893960 7.1515967904 5.3789917138 3.6138029774 0.5015698868 0.7500000000 0.0781163264 3.3843054005 5.3789917138 1.3005460532 0.2373311360 0.7500000000 0.0281262388 10.9025989684 5.3789917138 1.2950045511 0.7643993059 0.7500000000 0.0281319020 9.9001708467 1.7929972379 34.2528791475 0.6960267324 0.2500000000 0.7394492048 5.7823462790 1.7929972379 35.6719663479 0.4074293672 0.2500000000 0.7700089354 10.3905956582 5.3789917138 37.0005127232 0.7305664710 0.7500000000 0.7987599014 3.7144178821 5.3789917138 37.1768093959 0.2625445194 0.7500000000 0.8024536997 -0.1220899737 5.3789917138 39.4663853574 -0.0062809453 0.7500000000 0.8518059872 7.2104510594 5.3789917138 40.1210986630 0.5078031922 0.7500000000 0.8660589192 -0.0467965533 1.7929972379 42.1260259800 -0.0008489904 0.2500000000 0.9092106040 7.0746203157 1.7929972379 42.7077033154 0.4984301132 0.2500000000 0.9218836736 10.8419117057 1.7929972379 45.0209602396 0.7626688640 0.2500000000 0.9718737612 3.3236181377 1.7929972379 45.0265017417 0.2356006941 0.2500000000 0.9718680980 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4405 0.0000 0.0001 14.2644 -0.0000 -0.0381 0.0000 0.8761 0.0000 -0.0000 7.1720 0.0000 0.0004 -0.0000 0.1356 -0.0110 -0.0000 46.3325 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.26437 a2= 7.17199 a3= 46.33253 a.u. a = 90.00000 b = 90.09141 g = 90.00000 deg. axis angle 18.98014 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4405 0.0000 0.0001 14.2644 -0.0000 -0.0381 0.0000 0.8761 0.0000 -0.0000 7.1720 0.0000 0.0004 -0.0000 0.1356 -0.0110 -0.0000 46.3325 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.326046259 5.378991714 12.068627145 0.000000000 2 8.443870827 5.378991714 10.649539945 0.000000000 3 3.835621448 1.792997238 9.320993570 0.000000000 4 10.511799224 1.792997238 9.144696897 0.000000000 5 0.083940129 1.792997238 6.866132593 0.000000000 6 7.015766047 1.792997238 6.200407630 0.000000000 7 0.008646709 5.378991714 4.206491970 0.000000000 8 7.151596790 5.378991714 3.613802977 0.000000000 9 3.384305400 5.378991714 1.300546053 0.000000000 10 10.902598968 5.378991714 1.295004551 0.000000000 11 9.900170847 1.792997238 34.252879147 0.000000000 12 5.782346279 1.792997238 35.671966348 0.000000000 13 10.390595658 5.378991714 37.000512723 0.000000000 14 3.714417882 5.378991714 37.176809396 0.000000000 15 -0.122089974 5.378991714 39.466385357 0.000000000 16 7.210451059 5.378991714 40.121098663 0.000000000 17 -0.046796553 1.792997238 42.126025980 0.000000000 18 7.074620316 1.792997238 42.707703315 0.000000000 19 10.841911706 1.792997238 45.020960240 0.000000000 20 3.323618138 1.792997238 45.026501742 0.000000000 === Symmetrized internal coordinates === 1 0.303973268 0.750000000 0.260550795 2 0.592570633 0.750000000 0.229991065 3 0.269433529 0.250000000 0.201240099 4 0.737455481 0.250000000 0.197546300 5 0.006280945 0.250000000 0.148194013 6 0.492196808 0.250000000 0.133941081 7 0.000848990 0.750000000 0.090789396 8 0.501569887 0.750000000 0.078116326 9 0.237331136 0.750000000 0.028126239 10 0.764399306 0.750000000 0.028131902 11 0.696026732 0.250000000 0.739449205 12 0.407429367 0.250000000 0.770008935 13 0.730566471 0.750000000 0.798759901 14 0.262544519 0.750000000 0.802453700 15 -0.006280945 0.750000000 0.851805987 16 0.507803192 0.750000000 0.866058919 17 -0.000848990 0.250000000 0.909210604 18 0.498430113 0.250000000 0.921883674 19 0.762668864 0.250000000 0.971873761 20 0.235600694 0.250000000 0.971868098 === Lattice parameters === a ,b ,c = 14.26437120 7.17198895 46.33253366 Bohr alpha,beta,gamma = 90.00000000 90.09140749 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 3.5860 0.0000 1.0000 0.0000 0.5000 -0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 3.5860 -0.0000 -1.0000 -0.0000 0.5000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 59 KNXP,KNYP,KNZP = 19 10 59 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 59 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5145 41013 41013 !pwBS kgp_reduced = 41013 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 41013 !kgp = 41013 !kgp_reduced = 41013 !|| ista_kngp, iend_kngp = 1, 2051, mp_kngp = 2051, kngp = 41013 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 629 n_rGpv = 19 10 59 mmdim = 38 20 118 !pwBS: g_list size = 38 20 118 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 107365440 108766784 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 89706944 89707136 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1101 -0.3285 0.0677 -0.2500 -0.3750 0.5000 0.5000 2 -0.1101 -0.1095 0.0677 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5149 5149 6425 !# JJT(=sum(iba)) = 10250 MEAN GRV = 3.99992057 !# pwbs kg_gamma = 0 ! iba( 1) = 5101, nbase( 5101, 1) = 6425 ! iba( 2) = 5149, nbase( 5149, 2) = 5807 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2051, mp_kgpm = 2051, kgpm = 41013 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5101 <> !|| ik = 2 iba( 2) = 5149 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002014336569 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2014336569D-02 alf = 2.166667 aamin = 13.000000 ! kg = 41013 newldg = 13593 Ewald sum = 0.219318076517D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 16 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.86900 1 1 2 8 m_XC_cal_potential 0.08700 4 2 3 15 m_ES_Vnonlocal_W 0.03500 8 3 4 13 m_ES_WF_in_Rspace(1) 0.03300 42 4 5 11 betar_dot_Psi 0.03000 12 5 6 2 m_PP_vanderbilt_type 0.01700 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 16 evolve_WFs_in_subspace 0.01500 2 8 9 10 modified_gram_schmidt 0.01400 4 9 10 4 m_PP_local_part 0.01100 1 10 11 12 energy_eigen_values 0.01100 4 11 12 22 m_CD_softpart 0.00700 1 12 13 23 m_CD_hardpart 0.00100 1 13 14 6 m_IS_structure_factor 0.00100 1 14 15 28 m_Force_term_Elocal_and_Epc 0.00100 1 15 16 30 m_CD_wd_chgq 0.00100 1 16 <> ---- iteration(total, unitcell, ionic, elelctronic) = 3447 84 1 1 ---- TOTAL ENERGY FOR 3447 -TH ITER= -47.906647029245 edel = 0.306983D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.717138099013 HA= 224.967598587495 XC= -21.860346925526 LO= -539.169743886728 NL= 17.120630579523 EW= 219.318076516977 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1121, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 3447) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06100 23.64 6 1 2 17 decide_correction_vector 0.05400 20.93 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.28 54 3 4 20 prepare_Hloc_phi 0.04000 15.50 6 4 5 15 m_ES_Vnonlocal_W 0.03900 15.12 8 5 6 8 m_XC_cal_potential 0.02300 8.91 2 6 7 11 betar_dot_Psi 0.02200 8.53 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.81 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01000 3.88 6 9 10 22 m_CD_softpart 0.00800 3.10 1 10 Total cputime of ( 3447 )-th iteration 0.25800 / 747.135 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3448 84 1 2 ---- TOTAL ENERGY FOR 3448 -TH ITER= -75.818755673723 edel = -0.279121D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.849159714191 HA= 316.537454605361 XC= -24.271689167839 LO= -641.254999983252 NL= 21.003242640838 EW= 219.318076516977 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 191, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3449 84 1 3 ---- TOTAL ENERGY FOR 3449 -TH ITER= -77.773799838866 edel = -0.195504D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.691689581400 HA= 311.603140650021 XC= -24.391868704614 LO= -635.729172482340 NL= 19.734334599690 EW= 219.318076516977 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3450 84 1 4 ---- TOTAL ENERGY FOR 3450 -TH ITER= -78.230661967932 edel = -0.456862D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.228021190148 HA= 308.034439643861 XC= -24.282663163017 LO= -631.463838956255 NL= 18.935302800353 EW= 219.318076516977 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3451 84 1 5 ---- TOTAL ENERGY FOR 3451 -TH ITER= -78.437360113671 edel = -0.206698D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.340760481313 HA= 305.115955216576 XC= -23.965355806148 LO= -626.889244120504 NL= 17.642447598114 EW= 219.318076516977 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3452 84 1 6 ---- TOTAL ENERGY FOR 3452 -TH ITER= -78.463910425472 edel = -0.265503D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.330678181634 HA= 304.498742456332 XC= -23.959614595182 LO= -626.243664176358 NL= 17.591871191125 EW= 219.318076516977 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3453 84 1 7 ---- TOTAL ENERGY FOR 3453 -TH ITER= -78.519483613967 edel = -0.555732D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.343528672067 HA= 302.422125952462 XC= -23.964534697479 LO= -624.153628595776 NL= 17.514948537782 EW= 219.318076516977 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3454 84 1 8 ---- TOTAL ENERGY FOR 3454 -TH ITER= -78.537010529080 edel = -0.175269D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.278359903033 HA= 301.632663168527 XC= -23.940772149318 LO= -623.276459444773 NL= 17.451121476474 EW= 219.318076516977 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 455, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3455 84 1 9 ---- TOTAL ENERGY FOR 3455 -TH ITER= -78.580381061458 edel = -0.433705D-01 : SOLVER = SUBMAT + RMM3 KI= 30.171610907598 HA= 298.686834196979 XC= -23.900282967760 LO= -620.268844789392 NL= 17.412225074140 EW= 219.318076516977 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1286, (node 0) = 0 << CPU Time Consumption -- TOP 8 Subroutines ( 3455) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03600 22.64 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02800 17.61 36 2 3 8 m_XC_cal_potential 0.02400 15.09 2 3 4 11 betar_dot_Psi 0.02400 15.09 10 4 5 16 evolve_WFs_in_subspace 0.01400 8.81 2 5 6 10 modified_gram_schmidt 0.01100 6.92 2 6 7 22 m_CD_softpart 0.00700 4.40 1 7 8 12 energy_eigen_values 0.00600 3.77 2 8 Total cputime of ( 3455 )-th iteration 0.15900 / 749.109 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3456 84 1 10 ---- TOTAL ENERGY FOR 3456 -TH ITER= -78.590492244401 edel = -0.101112D-01 : SOLVER = SUBMAT + RMM3 KI= 30.123846973616 HA= 297.400660770163 XC= -23.883014937233 LO= -618.944567007267 NL= 17.394505439342 EW= 219.318076516977 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 212, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3457 84 1 11 ---- TOTAL ENERGY FOR 3457 -TH ITER= -78.590578388488 edel = -0.861441D-04 : SOLVER = SUBMAT + RMM3 KI= 30.149911623549 HA= 297.849120962974 XC= -23.892554866281 LO= -619.428695396519 NL= 17.413562770811 EW= 219.318076516977 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2082, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3458 84 1 12 ---- TOTAL ENERGY FOR 3458 -TH ITER= -78.590253426303 edel = 0.324962D-03 : SOLVER = SUBMAT + RMM3 KI= 30.175035635630 HA= 297.503294645330 XC= -23.900779190996 LO= -619.119221136534 NL= 17.433340103289 EW= 219.318076516977 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3267, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3459 84 1 13 ---- TOTAL ENERGY FOR 3459 -TH ITER= -78.599643272923 edel = -0.938985D-02 : SOLVER = SUBMAT + RMM3 KI= 30.136329669008 HA= 296.342180829019 XC= -23.885596310657 LO= -617.927494414841 NL= 17.416860437570 EW= 219.318076516977 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4422, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3460 84 1 14 ---- TOTAL ENERGY FOR 3460 -TH ITER= -78.604024498954 edel = -0.438123D-02 : SOLVER = SUBMAT + RMM3 KI= 30.091276292946 HA= 295.057431884367 XC= -23.867556491731 LO= -616.595903636978 NL= 17.392650935464 EW= 219.318076516977 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4023, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 3460) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03600 20.57 8 1 2 8 m_XC_cal_potential 0.03400 19.43 2 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 15.43 36 3 4 11 betar_dot_Psi 0.02300 13.14 10 4 5 16 evolve_WFs_in_subspace 0.01500 8.57 2 5 6 10 modified_gram_schmidt 0.01100 6.29 2 6 7 22 m_CD_softpart 0.01000 5.71 1 7 8 12 energy_eigen_values 0.00500 2.86 2 8 9 23 m_CD_hardpart 0.00100 0.57 1 9 10 25 m_CD_mix_pulay 0.00100 0.57 1 10 Total cputime of ( 3460 )-th iteration 0.17500 / 749.920 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3461 84 1 15 ---- TOTAL ENERGY FOR 3461 -TH ITER= -78.604521071475 edel = -0.496573D-03 : SOLVER = SUBMAT + RMM3 KI= 30.052164821794 HA= 294.531920189213 XC= -23.852767919640 LO= -616.014481348358 NL= 17.360566668539 EW= 219.318076516977 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2953, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 3461) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03500 22.01 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02800 17.61 36 2 3 8 m_XC_cal_potential 0.02400 15.09 2 3 4 11 betar_dot_Psi 0.02400 15.09 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.43 2 5 6 10 modified_gram_schmidt 0.01100 6.92 2 6 7 22 m_CD_softpart 0.00700 4.40 1 7 8 12 energy_eigen_values 0.00500 3.14 2 8 9 25 m_CD_mix_pulay 0.00100 0.63 1 9 Total cputime of ( 3461 )-th iteration 0.15900 / 750.079 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3462 84 1 16 ---- TOTAL ENERGY FOR 3462 -TH ITER= -78.604309556253 edel = 0.211515D-03 : SOLVER = SUBMAT + RMM3 KI= 30.051694781223 HA= 294.553771173098 XC= -23.853175880403 LO= -616.046918131551 NL= 17.372241984402 EW= 219.318076516977 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 766, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3463 84 1 17 ---- TOTAL ENERGY FOR 3463 -TH ITER= -78.604852434064 edel = -0.542878D-03 : SOLVER = SUBMAT + RMM3 KI= 30.060734809643 HA= 294.874514765142 XC= -23.857021507853 LO= -616.376085923253 NL= 17.374928905280 EW= 219.318076516977 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3464 84 1 18 ---- TOTAL ENERGY FOR 3464 -TH ITER= -78.604734155042 edel = 0.118279D-03 : SOLVER = SUBMAT + RMM3 KI= 30.065466311982 HA= 295.066584001228 XC= -23.858942433301 LO= -616.574069329130 NL= 17.378150777203 EW= 219.318076516977 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3465 84 1 19 ---- TOTAL ENERGY FOR 3465 -TH ITER= -78.604870990597 edel = -0.136836D-03 : SOLVER = SUBMAT + RMM3 KI= 30.060777494920 HA= 294.917231837960 XC= -23.856887446643 LO= -616.420479505757 NL= 17.376410111946 EW= 219.318076516977 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3466 84 1 20 ---- TOTAL ENERGY FOR 3466 -TH ITER= -78.604901162137 edel = -0.301715D-04 : SOLVER = SUBMAT + RMM3 KI= 30.059860358471 HA= 294.861691463868 XC= -23.856494434530 LO= -616.364346411186 NL= 17.376311344263 EW= 219.318076516977 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3467 84 1 21 ---- TOTAL ENERGY FOR 3467 -TH ITER= -78.604916957634 edel = -0.157955D-04 : SOLVER = SUBMAT + RMM3 KI= 30.057139768358 HA= 294.771250614306 XC= -23.855388774870 LO= -616.270958775643 NL= 17.374963693238 EW= 219.318076516977 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3468 84 1 22 ---- TOTAL ENERGY FOR 3468 -TH ITER= -78.604916023103 edel = 0.934531D-06 : SOLVER = SUBMAT + RMM3 KI= 30.056721622217 HA= 294.744931597213 XC= -23.855228176006 LO= -616.244369419675 NL= 17.374951836170 EW= 219.318076516977 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3469 84 1 23 ---- TOTAL ENERGY FOR 3469 -TH ITER= -78.604917132291 edel = -0.110919D-05 : SOLVER = SUBMAT + RMM3 KI= 30.056712298640 HA= 294.747771548108 XC= -23.855219809298 LO= -616.247095369450 NL= 17.374837682732 EW= 219.318076516977 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3470 84 1 24 ---- TOTAL ENERGY FOR 3470 -TH ITER= -78.604917974376 edel = -0.842086D-06 : SOLVER = SUBMAT + RMM3 KI= 30.056902868014 HA= 294.753301497539 XC= -23.855297086984 LO= -616.252879869617 NL= 17.374978099694 EW= 219.318076516977 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3471 84 1 25 ---- TOTAL ENERGY FOR 3471 -TH ITER= -78.604918986830 edel = -0.101245D-05 : SOLVER = SUBMAT + RMM3 KI= 30.057209954959 HA= 294.764522766849 XC= -23.855416607810 LO= -616.264427846199 NL= 17.375116228393 EW= 219.318076516977 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3472 84 1 26 ---- TOTAL ENERGY FOR 3472 -TH ITER= -78.604919234963 edel = -0.248133D-06 : SOLVER = SUBMAT + RMM3 KI= 30.057606625153 HA= 294.782220483365 XC= -23.855572225380 LO= -616.282543530775 NL= 17.375292895696 EW= 219.318076516977 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3473 84 1 27 ---- TOTAL ENERGY FOR 3473 -TH ITER= -78.604919306066 edel = -0.711030D-07 : SOLVER = SUBMAT + RMM3 KI= 30.057518150677 HA= 294.780030316374 XC= -23.855535395548 LO= -616.280228705926 NL= 17.375219811380 EW= 219.318076516977 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3474 84 1 28 ---- TOTAL ENERGY FOR 3474 -TH ITER= -78.604919366195 edel = -0.601288D-07 : SOLVER = SUBMAT + RMM3 KI= 30.057425807261 HA= 294.776203644841 XC= -23.855499979689 LO= -616.276310474735 NL= 17.375185119149 EW= 219.318076516977 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3475 84 1 29 ---- TOTAL ENERGY FOR 3475 -TH ITER= -78.604919376786 edel = -0.105908D-07 : SOLVER = SUBMAT + RMM3 KI= 30.057430858157 HA= 294.777057131078 XC= -23.855501679930 LO= -616.277165220649 NL= 17.375183017580 EW= 219.318076516977 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3476 84 1 30 ---- TOTAL ENERGY FOR 3476 -TH ITER= -78.604919384628 edel = -0.784181D-08 : SOLVER = SUBMAT + RMM3 KI= 30.057432958313 HA= 294.777024466723 XC= -23.855502495507 LO= -616.277144018705 NL= 17.375193187570 EW= 219.318076516977 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3477 84 1 31 ---- TOTAL ENERGY FOR 3477 -TH ITER= -78.604919390474 edel = -0.584672D-08 : SOLVER = SUBMAT + RMM3 KI= 30.057405167230 HA= 294.775784022300 XC= -23.855491353404 LO= -616.275877216221 NL= 17.375183472643 EW= 219.318076516977 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3478 84 1 32 ---- TOTAL ENERGY FOR 3478 -TH ITER= -78.604919392073 edel = -0.159872D-08 : SOLVER = SUBMAT + RMM3 KI= 30.057402829387 HA= 294.775484798657 XC= -23.855490492614 LO= -616.275576374101 NL= 17.375183329621 EW= 219.318076516977 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1599D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.101098703685D-02 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 3478 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.326046 5.378992 12.068627 -0.000238 0.000000 0.000983 0.001011 !forc 2 11 9.900171 1.792997 34.252879 0.000238 0.000000 -0.000983 0.001011 !forc 3 2 8.443871 5.378992 10.649540 -0.000284 0.000000 0.000687 0.000743 !forc 4 12 5.782346 1.792997 35.671966 0.000284 0.000000 -0.000687 0.000743 !forc 5 3 3.835621 1.792997 9.320994 -0.000109 0.000000 0.000681 0.000690 !forc 6 13 10.390596 5.378992 37.000513 0.000109 0.000000 -0.000681 0.000690 !forc 7 4 10.511799 1.792997 9.144697 -0.000112 0.000000 0.000560 0.000572 !forc 8 14 3.714418 5.378992 37.176809 0.000112 0.000000 -0.000560 0.000572 !forc 9 5 0.083940 1.792997 6.866133 0.000001 0.000000 0.000515 0.000515 !forc 10 15 -0.122090 5.378992 39.466385 -0.000001 0.000000 -0.000515 0.000515 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 41013 newldg = 13593 Ewald sum = 0.219136697948D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 3478) >> no id subroutine name time(sec) r(%) count no(2) 1 13 m_ES_WF_in_Rspace(1) 0.03600 17.48 42 1 2 8 m_XC_cal_potential 0.03500 16.99 3 2 3 15 m_ES_Vnonlocal_W 0.03400 16.50 8 3 4 11 betar_dot_Psi 0.02900 14.08 12 4 5 26 m_Force_term_drv_of_flmt 0.01600 7.77 1 5 6 10 modified_gram_schmidt 0.01500 7.28 4 6 7 16 evolve_WFs_in_subspace 0.01400 6.80 2 7 8 12 energy_eigen_values 0.01100 5.34 4 8 9 22 m_CD_softpart 0.00700 3.40 1 9 10 25 m_CD_mix_pulay 0.00100 0.49 1 10 Total cputime of ( 3478 )-th iteration 0.20600 / 752.843 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3479 84 2 1 ---- TOTAL ENERGY FOR 3479 -TH ITER= -78.604940097309 edel = -0.207052D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.054243233077 HA= 294.597447388253 XC= -23.854203015310 LO= -615.913232423369 NL= 17.374106772235 EW= 219.136697947804 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 3479) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06400 24.62 6 1 2 17 decide_correction_vector 0.05400 20.77 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.15 54 3 4 20 prepare_Hloc_phi 0.04000 15.38 6 4 5 15 m_ES_Vnonlocal_W 0.03700 14.23 8 5 6 8 m_XC_cal_potential 0.02400 9.23 2 6 7 11 betar_dot_Psi 0.02200 8.46 10 7 8 16 evolve_WFs_in_subspace 0.01400 5.38 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.23 6 9 10 22 m_CD_softpart 0.00700 2.69 1 10 Total cputime of ( 3479 )-th iteration 0.26000 / 753.102 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3480 84 2 2 ---- TOTAL ENERGY FOR 3480 -TH ITER= -78.604940180790 edel = -0.834804D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.054150164944 HA= 294.588601532706 XC= -23.854172067693 LO= -615.904455518143 NL= 17.374237759592 EW= 219.136697947804 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3481 84 2 3 ---- TOTAL ENERGY FOR 3481 -TH ITER= -78.604940242399 edel = -0.616086D-07 : SOLVER = SUBMAT + RMM3 KI= 30.054198631167 HA= 294.590092536017 XC= -23.854192041735 LO= -615.906020954192 NL= 17.374283638540 EW= 219.136697947804 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 8 Subroutines ( 3481) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03600 22.78 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02900 18.35 36 2 3 8 m_XC_cal_potential 0.02400 15.19 2 3 4 11 betar_dot_Psi 0.02300 14.56 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.49 2 5 6 10 modified_gram_schmidt 0.01100 6.96 2 6 7 22 m_CD_softpart 0.00700 4.43 1 7 8 12 energy_eigen_values 0.00500 3.16 2 8 Total cputime of ( 3481 )-th iteration 0.15800 / 753.520 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3482 84 2 4 ---- TOTAL ENERGY FOR 3482 -TH ITER= -78.604940300276 edel = -0.578776D-07 : SOLVER = SUBMAT + RMM3 KI= 30.054251302012 HA= 294.592400718014 XC= -23.854210308083 LO= -615.908389445490 NL= 17.374309485468 EW= 219.136697947804 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3483 84 2 5 ---- TOTAL ENERGY FOR 3483 -TH ITER= -78.604940328937 edel = -0.286614D-07 : SOLVER = SUBMAT + RMM3 KI= 30.054328407717 HA= 294.596698408829 XC= -23.854238200109 LO= -615.912795096073 NL= 17.374368202894 EW= 219.136697947804 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3484 84 2 6 ---- TOTAL ENERGY FOR 3484 -TH ITER= -78.604940330639 edel = -0.170112D-08 : SOLVER = SUBMAT + RMM3 KI= 30.054328345370 HA= 294.596666578648 XC= -23.854237496086 LO= -615.912764477711 NL= 17.374368771336 EW= 219.136697947804 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1701D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.953718505059D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 3484 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.325215 5.378992 12.072067 -0.000241 0.000000 0.000923 0.000954 !forc 2 11 9.901002 1.792997 34.249440 0.000241 0.000000 -0.000923 0.000954 !forc 3 2 8.442877 5.378992 10.651944 -0.000244 0.000000 0.000655 0.000699 !forc 4 12 5.783340 1.792997 35.669562 0.000244 0.000000 -0.000655 0.000699 !forc 5 3 3.835240 1.792997 9.323379 -0.000073 0.000000 0.000684 0.000688 !forc 6 13 10.390977 5.378992 36.998128 0.000073 0.000000 -0.000684 0.000688 !forc 7 4 10.511406 1.792997 9.146659 -0.000129 0.000000 0.000561 0.000575 !forc 8 14 3.714811 5.378992 37.174848 0.000129 0.000000 -0.000561 0.000575 !forc 9 6 7.015590 1.792997 6.202157 -0.000068 0.000000 0.000468 0.000473 !forc 10 16 7.210627 5.378992 40.119349 0.000068 0.000000 -0.000468 0.000473 STRESS TENSOR KI 0.0041942847 0.0000000000 0.0000061124 0.0000000000 0.0042232713 -0.0000000000 0.0000061124 -0.0000000000 0.0042636127 STRESS TENSOR G1 -0.0004164411 -0.0000000000 -0.0000044427 -0.0000000000 -0.0004148156 -0.0000000000 -0.0000044427 -0.0000000000 -0.0004260074 STRESS TENSOR G2 0.0002951626 0.0000000000 0.0000029518 0.0000000000 0.0002950962 0.0000000000 0.0000029518 0.0000000000 0.0003008960 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014205414 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014205414 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014205414 STRESS TENSOR XC -0.0015418199 -0.0000000000 -0.0000014909 -0.0000000000 -0.0015402608 -0.0000000000 -0.0000014909 -0.0000000000 -0.0015456528 STRESS TENSOR LO -0.1255151040 -0.0000000000 0.0008996110 -0.0000000000 -0.1274751069 -0.0000000000 0.0008996110 -0.0000000000 0.1211609786 STRESS TENSOR HA 0.0606400767 0.0000000000 -0.0002691092 0.0000000000 0.0614566006 0.0000000000 -0.0002691092 0.0000000000 -0.0599453230 STRESS TENSOR NL 0.0051392801 0.0000000000 -0.0000531136 0.0000000000 0.0051451124 -0.0000000000 -0.0000531136 -0.0000000000 0.0051123134 STRESS TENSOR EW 0.0570800532 0.0000000000 -0.0005852332 0.0000000000 0.0582013571 0.0000000000 -0.0005852332 0.0000000000 -0.0690499755 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000032291 0.0000000000 -0.0000032235 0.0000000000 0.0000109738 0.0000000000 -0.0000032235 0.0000000000 -0.0000040466 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000032291 0.0000000000 -0.0000032235 0.0000000000 0.0000109738 0.0000000000 -0.0000032235 0.0000000000 -0.0000040466 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.32521491 5.37899171 12.07206655 0.3039152 0.7500000 0.2606250 !ion 2 8.44287722 5.37899171 10.65194445 0.5925011 0.7500000 0.2300429 !ion 3 3.83523972 1.79299724 9.32337853 0.2694069 0.2500000 0.2012916 !ion 4 10.51140604 1.79299724 9.14665864 0.7374280 0.2500000 0.1975886 !ion 5 0.08394397 1.79299724 6.86793362 0.0062813 0.2500000 0.1482329 !ion 6 7.01559048 1.79299724 6.20215687 0.4921846 0.2500000 0.1339788 !ion 7 0.00844732 5.37899171 4.20738168 0.0008351 0.7500000 0.0908086 !ion 8 7.15142386 5.37899171 3.61459000 0.5015578 0.7500000 0.0781333 !ion 9 3.38441878 5.37899171 1.30099427 0.2373391 0.7500000 0.0281359 !ion 10 10.90261329 5.37899171 1.29547738 0.7644003 0.7500000 0.0281421 !ion 11 9.90100220 1.79299724 34.24943974 0.6960848 0.2500000 0.7393750 !ion 12 5.78333989 1.79299724 35.66956184 0.4074989 0.2500000 0.7699571 !ion 13 10.39097739 5.37899171 36.99812776 0.7305931 0.7500000 0.7987084 !ion 14 3.71481106 5.37899171 37.17484765 0.2625720 0.7500000 0.8024114 !ion 15 -0.12209381 5.37899171 39.46458433 -0.0062813 0.7500000 0.8517671 !ion 16 7.21062663 5.37899171 40.11934942 0.5078154 0.7500000 0.8660212 !ion 17 -0.04659716 1.79299724 42.12513627 -0.0008351 0.2500000 0.9091914 !ion 18 7.07479325 1.79299724 42.70691629 0.4984422 0.2500000 0.9218667 !ion 19 10.84179832 1.79299724 45.02051202 0.7626609 0.2500000 0.9718641 !ion 20 3.32360381 1.79299724 45.02602892 0.2355997 0.2500000 0.9718579 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05307307 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.004113 0.015053 0.021946 0.069212 0.080466 0.097102 ik = 2 0.027925 0.040948 0.047573 0.097535 0.099082 0.128805 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.03300 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02500 36 3 4 11 betar_dot_Psi 0.02400 10 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01500 2 6 7 10 modified_gram_schmidt 0.01200 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00500 2 9 10 23 m_CD_hardpart 0.00100 1 10 11 28 m_Force_term_Elocal_and_Epc 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303915 0.750000 0.260625 4.3252 5.3790 12.0721 1 1 1 !** 2 0.592501 0.750000 0.230043 8.4429 5.3790 10.6519 1 1 1 !** 3 0.269407 0.250000 0.201292 3.8352 1.7930 9.3234 1 1 1 !** 4 0.737428 0.250000 0.197589 10.5114 1.7930 9.1467 1 1 1 !** 5 0.006281 0.250000 0.148233 0.0839 1.7930 6.8679 1 1 1 !** 6 0.492185 0.250000 0.133979 7.0156 1.7930 6.2022 1 1 1 !** 7 0.000835 0.750000 0.090809 0.0084 5.3790 4.2074 1 1 1 !** 8 0.501558 0.750000 0.078133 7.1514 5.3790 3.6146 1 1 1 !** 9 0.237339 0.750000 0.028136 3.3844 5.3790 1.3010 1 1 1 !** 10 0.764400 0.750000 0.028142 10.9026 5.3790 1.2955 1 1 1 !** 11 0.696085 0.250000 0.739375 9.9010 1.7930 34.2494 1 1 1 !** 12 0.407499 0.250000 0.769957 5.7833 1.7930 35.6696 1 1 1 !** 13 0.730593 0.750000 0.798708 10.3910 5.3790 36.9981 1 1 1 !** 14 0.262572 0.750000 0.802411 3.7148 5.3790 37.1748 1 1 1 !** 15 -0.006281 0.750000 0.851767 -0.1221 5.3790 39.4646 1 1 1 !** 16 0.507815 0.750000 0.866021 7.2106 5.3790 40.1193 1 1 1 !** 17 -0.000835 0.250000 0.909191 -0.0466 1.7930 42.1251 1 1 1 !** 18 0.498442 0.250000 0.921867 7.0748 1.7930 42.7069 1 1 1 !** 19 0.762661 0.250000 0.971864 10.8418 1.7930 45.0205 1 1 1 !** 20 0.235600 0.250000 0.971858 3.3236 1.7930 45.0260 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2643669504 -0.0000000000 -0.0110116576 b_vector -0.0000000000 7.1719889517 -0.0000000000 c_vector -0.0381498443 0.0000000000 46.3325179504 -- stress tensor obtained from iteration_unit_cell 84 -- -0.0000032291 0.0000000000 -0.0000032235 0.0000000000 0.0000109738 0.0000000000 -0.0000032235 0.0000000000 -0.0000040466 -- current cps and pos -- 4.3252149060 5.3789917138 12.0720665512 0.3039151842 0.7500000000 0.2606250145 8.4428772191 5.3789917138 10.6519444547 0.5925011149 0.7500000000 0.2300429449 3.8352397179 1.7929972379 9.3233785305 0.2694069056 0.2500000000 0.2012915671 10.5114060425 1.7929972379 9.1466586413 0.7374280299 0.2500000000 0.1975886343 0.0839439661 1.7929972379 6.8679336241 0.0062813182 0.2500000000 0.1482328847 7.0155904800 1.7929972379 6.2021568684 0.4921846007 0.2500000000 0.1339788320 0.0084473170 5.3789917138 4.2073816793 0.0008350634 0.7500000000 0.0908085954 7.1514238588 5.3789917138 3.6145900009 0.5015578089 0.7500000000 0.0781333099 3.3844187837 5.3789917138 1.3009942694 0.2373391105 0.7500000000 0.0281359146 10.9026132940 5.3789917138 1.2954773761 0.7644003375 0.7500000000 0.0281421073 9.9010022001 1.7929972379 34.2494397416 0.6960848158 0.2500000000 0.7393749855 5.7833398870 1.7929972379 35.6695618381 0.4074988851 0.2500000000 0.7699570551 10.3909773882 5.3789917138 36.9981277623 0.7305930944 0.7500000000 0.7987084329 3.7148110637 5.3789917138 37.1748476515 0.2625719701 0.7500000000 0.8024113657 -0.1220938104 5.3789917138 39.4645843262 -0.0062813182 0.7500000000 0.8517671153 7.2106266261 5.3789917138 40.1193494244 0.5078153993 0.7500000000 0.8660211680 -0.0465971613 1.7929972379 42.1251362711 -0.0008350634 0.2500000000 0.9091914046 7.0747932473 1.7929972379 42.7069162919 0.4984421911 0.2500000000 0.9218666901 10.8417983225 1.7929972379 45.0205120234 0.7626608895 0.2500000000 0.9718640854 3.3236038122 1.7929972379 45.0260289167 0.2355996625 0.2500000000 0.9718578927 -- max. stress : 0.0000109738 -- -- force acting on the unit cell -- a_vector -0.0000460253 -0.0000000000 -0.0000459372 b_vector 0.0000000000 0.0000787038 0.0000000000 c_vector -0.0001492314 0.0000000000 -0.0001873665 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0008686068 -0.0000000000 0.0009548434 b_vector -0.0000000000 -0.0010956947 0.0000000000 c_vector 0.0030982868 0.0000000000 -0.0069307374 max: 0.0069307374 -- new lattice -- a_vector 14.2652355573 -0.0000000000 -0.0100568142 b_vector -0.0000000000 7.1708932570 -0.0000000000 c_vector -0.0350515575 0.0000000000 46.3255872130 -- new cps and pos -- 4.3262863799 5.3781699428 12.0705504191 0.3039151842 0.7500000000 0.2606250145 8.4441046087 5.3781699428 10.6509158332 0.5925011149 0.7500000000 0.2300429449 3.8360973856 1.7927233143 9.3222406730 0.2694069056 0.2500000000 0.2012915671 10.5126587638 1.7927233143 9.1459933347 0.7374280299 0.2500000000 0.1975886343 0.0844086901 1.7927233143 6.8669122586 0.0062813182 0.2500000000 0.1482328847 7.0164330998 1.7927233143 6.2016982555 0.4921846007 0.2500000000 0.1339788320 0.0087293934 5.3781699428 4.2067531061 0.0008350634 0.7500000000 0.0908085954 7.1521015948 5.3781699428 3.6145273886 0.5015578089 0.7500000000 0.0781333099 3.3847121112 5.3781699428 1.3010258885 0.2373391105 0.7500000000 0.0281359146 10.9033644497 5.3781699428 1.2960122131 0.7644003375 0.7500000000 0.0281421073 9.9038976199 1.7927233143 34.2449799798 0.6960848158 0.2500000000 0.7393749855 5.7860793911 1.7927233143 35.6646145656 0.4074988851 0.2500000000 0.7699570551 10.3940866142 5.3781699428 36.9932897259 0.7305930944 0.7500000000 0.7987084329 3.7175252360 5.3781699428 37.1695370641 0.2625719701 0.7500000000 0.8024113657 -0.1194602476 5.3781699428 39.4586749544 -0.0062813182 0.7500000000 0.8517671153 7.2137509000 5.3781699428 40.1138321434 0.5078153993 0.7500000000 0.8660211680 -0.0437809509 1.7927233143 42.1188341069 -0.0008350634 0.2500000000 0.9091914046 7.0780824050 1.7927233143 42.7010030102 0.4984421911 0.2500000000 0.9218666901 10.8454718886 1.7927233143 45.0145045104 0.7626608895 0.2500000000 0.9718640854 3.3268195501 1.7927233143 45.0195181857 0.2355996625 0.2500000000 0.9718578927 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4405 0.0000 0.0001 14.2652 -0.0000 -0.0351 0.0000 0.8762 0.0000 -0.0000 7.1709 0.0000 0.0003 -0.0000 0.1356 -0.0101 -0.0000 46.3256 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.26524 a2= 7.17089 a3= 46.32560 a.u. a = 90.00000 b = 90.08374 g = 90.00000 deg. axis angle 18.98578 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4405 0.0000 0.0001 14.2652 -0.0000 -0.0351 0.0000 0.8762 0.0000 -0.0000 7.1709 0.0000 0.0003 -0.0000 0.1356 -0.0101 -0.0000 46.3256 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.326286380 5.378169943 12.070550419 0.000000000 2 8.444104609 5.378169943 10.650915833 0.000000000 3 3.836097386 1.792723314 9.322240673 0.000000000 4 10.512658764 1.792723314 9.145993335 0.000000000 5 0.084408690 1.792723314 6.866912259 0.000000000 6 7.016433100 1.792723314 6.201698255 0.000000000 7 0.008729393 5.378169943 4.206753106 0.000000000 8 7.152101595 5.378169943 3.614527389 0.000000000 9 3.384712111 5.378169943 1.301025888 0.000000000 10 10.903364450 5.378169943 1.296012213 0.000000000 11 9.903897620 1.792723314 34.244979980 0.000000000 12 5.786079391 1.792723314 35.664614566 0.000000000 13 10.394086614 5.378169943 36.993289726 0.000000000 14 3.717525236 5.378169943 37.169537064 0.000000000 15 -0.119460248 5.378169943 39.458674954 0.000000000 16 7.213750900 5.378169943 40.113832143 0.000000000 17 -0.043780951 1.792723314 42.118834107 0.000000000 18 7.078082405 1.792723314 42.701003010 0.000000000 19 10.845471889 1.792723314 45.014504510 0.000000000 20 3.326819550 1.792723314 45.019518186 0.000000000 === Symmetrized internal coordinates === 1 0.303915184 0.750000000 0.260625014 2 0.592501115 0.750000000 0.230042945 3 0.269406906 0.250000000 0.201291567 4 0.737428030 0.250000000 0.197588634 5 0.006281318 0.250000000 0.148232885 6 0.492184601 0.250000000 0.133978832 7 0.000835063 0.750000000 0.090808595 8 0.501557809 0.750000000 0.078133310 9 0.237339111 0.750000000 0.028135915 10 0.764400337 0.750000000 0.028142107 11 0.696084816 0.250000000 0.739374986 12 0.407498885 0.250000000 0.769957055 13 0.730593094 0.750000000 0.798708433 14 0.262571970 0.750000000 0.802411366 15 -0.006281318 0.750000000 0.851767115 16 0.507815399 0.750000000 0.866021168 17 -0.000835063 0.250000000 0.909191405 18 0.498442191 0.250000000 0.921866690 19 0.762660889 0.250000000 0.971864085 20 0.235599663 0.250000000 0.971857893 === Lattice parameters === a ,b ,c = 14.26523910 7.17089326 46.32560047 Bohr alpha,beta,gamma = 90.00000000 90.08374479 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 3.5854 0.0000 1.0000 0.0000 0.5000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 3.5854 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 59 KNXP,KNYP,KNZP = 19 10 59 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 59 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5137 40991 40991 !pwBS kgp_reduced = 40991 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40991 !kgp = 40991 !kgp_reduced = 40991 !|| ista_kngp, iend_kngp = 1, 2050, mp_kngp = 2050, kngp = 40991 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 629 n_rGpv = 19 10 59 mmdim = 38 20 118 !pwBS: g_list size = 38 20 118 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 59084352 101398528 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 78651072 101398912 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1101 -0.3286 0.0677 -0.2500 -0.3750 0.5000 0.5000 2 -0.1101 -0.1095 0.0677 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5148 5148 6429 !# JJT(=sum(iba)) = 10248 MEAN GRV = 3.99986918 !# pwbs kg_gamma = 0 ! iba( 1) = 5100, nbase( 5100, 1) = 6429 ! iba( 2) = 5148, nbase( 5148, 2) = 5807 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2050, mp_kgpm = 2050, kgpm = 40991 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5100 <> !|| ik = 2 iba( 2) = 5148 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002014822868 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2014822868D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40991 newldg = 13593 Ewald sum = 0.219113783189D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.86600 1 1 2 8 m_XC_cal_potential 0.08700 4 2 3 15 m_ES_Vnonlocal_W 0.03300 8 3 4 11 betar_dot_Psi 0.03100 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03000 42 5 6 2 m_PP_vanderbilt_type 0.01700 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 16 evolve_WFs_in_subspace 0.01500 2 8 9 10 modified_gram_schmidt 0.01400 4 9 10 4 m_PP_local_part 0.01100 1 10 11 12 energy_eigen_values 0.01100 4 11 12 22 m_CD_softpart 0.00700 1 12 13 23 m_CD_hardpart 0.00100 1 13 14 28 m_Force_term_Elocal_and_Epc 0.00100 1 14 15 30 m_CD_wd_chgq 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 3485 85 1 1 ---- TOTAL ENERGY FOR 3485 -TH ITER= -48.537573376295 edel = 0.300674D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.561147099041 HA= 227.670228235190 XC= -21.941361876420 LO= -542.681354395263 NL= 17.739984372455 EW= 219.113783188703 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 834, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 3485) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05700 22.09 6 1 2 17 decide_correction_vector 0.05500 21.32 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 17.05 54 3 4 15 m_ES_Vnonlocal_W 0.04200 16.28 8 4 5 20 prepare_Hloc_phi 0.03900 15.12 6 5 6 11 betar_dot_Psi 0.03000 11.63 10 6 7 8 m_XC_cal_potential 0.02300 8.91 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.43 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00800 3.10 6 9 10 22 m_CD_softpart 0.00700 2.71 1 10 Total cputime of ( 3485 )-th iteration 0.25800 / 755.344 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3486 85 1 2 ---- TOTAL ENERGY FOR 3486 -TH ITER= -75.845559819811 edel = -0.273080D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.878560900010 HA= 315.417653512080 XC= -24.273950956010 LO= -639.703856489775 NL= 20.722250025182 EW= 219.113783188703 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 209, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3487 85 1 3 ---- TOTAL ENERGY FOR 3487 -TH ITER= -77.780887355986 edel = -0.193533D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.676704465914 HA= 311.675462424624 XC= -24.386894606047 LO= -635.501147804913 NL= 19.641204975734 EW= 219.113783188703 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 11, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3488 85 1 4 ---- TOTAL ENERGY FOR 3488 -TH ITER= -78.237879239911 edel = -0.456992D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.211293534863 HA= 307.838892879366 XC= -24.276963683634 LO= -631.042425015374 NL= 18.917539856166 EW= 219.113783188703 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3489 85 1 5 ---- TOTAL ENERGY FOR 3489 -TH ITER= -78.433038471983 edel = -0.195159D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.369542587648 HA= 305.109099933476 XC= -23.975897486876 LO= -626.729271329318 NL= 17.679704634384 EW= 219.113783188703 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3490 85 1 6 ---- TOTAL ENERGY FOR 3490 -TH ITER= -78.465008895073 edel = -0.319704D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.337586531777 HA= 304.288587315940 XC= -23.962504825627 LO= -625.845644692374 NL= 17.603183586509 EW= 219.113783188703 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3491 85 1 7 ---- TOTAL ENERGY FOR 3491 -TH ITER= -78.526371252317 edel = -0.613624D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.329597825165 HA= 301.925466860250 XC= -23.960091984560 LO= -623.447016047006 NL= 17.511888905131 EW= 219.113783188703 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3492 85 1 8 ---- TOTAL ENERGY FOR 3492 -TH ITER= -78.542383791930 edel = -0.160125D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.264358599283 HA= 301.160581748917 XC= -23.936046570802 LO= -622.591711635446 NL= 17.446650877415 EW= 219.113783188703 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 561, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3493 85 1 9 ---- TOTAL ENERGY FOR 3493 -TH ITER= -78.581920109615 edel = -0.395363D-01 : SOLVER = SUBMAT + RMM3 KI= 30.168046453606 HA= 298.401112832630 XC= -23.899288439381 LO= -619.775091319382 NL= 17.409517174210 EW= 219.113783188703 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1278, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 3493) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03900 24.38 8 1 2 11 betar_dot_Psi 0.03300 20.62 10 2 3 13 m_ES_WF_in_Rspace(1) 0.03000 18.75 36 3 4 8 m_XC_cal_potential 0.02300 14.37 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.12 2 5 6 22 m_CD_softpart 0.00700 4.38 1 6 7 12 energy_eigen_values 0.00500 3.12 2 7 8 10 modified_gram_schmidt 0.00200 1.25 2 8 9 25 m_CD_mix_pulay 0.00100 0.62 1 9 Total cputime of ( 3493 )-th iteration 0.16000 / 757.322 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3494 85 1 10 ---- TOTAL ENERGY FOR 3494 -TH ITER= -78.591117900513 edel = -0.919779D-02 : SOLVER = SUBMAT + RMM3 KI= 30.134035387745 HA= 297.341694883671 XC= -23.886992806990 LO= -618.694084589420 NL= 17.400446035778 EW= 219.113783188703 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 220, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3495 85 1 11 ---- TOTAL ENERGY FOR 3495 -TH ITER= -78.590338471654 edel = 0.779429D-03 : SOLVER = SUBMAT + RMM3 KI= 30.155753004954 HA= 297.715536100767 XC= -23.894688327011 LO= -619.097410370047 NL= 17.416687930981 EW= 219.113783188703 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2634, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3496 85 1 12 ---- TOTAL ENERGY FOR 3496 -TH ITER= -78.589954727644 edel = 0.383744D-03 : SOLVER = SUBMAT + RMM3 KI= 30.172307718717 HA= 297.305003074309 XC= -23.899567886652 LO= -618.712394367470 NL= 17.430913544750 EW= 219.113783188703 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3599, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3497 85 1 13 ---- TOTAL ENERGY FOR 3497 -TH ITER= -78.600544408636 edel = -0.105897D-01 : SOLVER = SUBMAT + RMM3 KI= 30.129227469296 HA= 295.986500437778 XC= -23.882932800028 LO= -617.358159321807 NL= 17.411036617421 EW= 219.113783188703 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4496, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3498 85 1 14 ---- TOTAL ENERGY FOR 3498 -TH ITER= -78.603708583010 edel = -0.316417D-02 : SOLVER = SUBMAT + RMM3 KI= 30.073950646205 HA= 294.411991646752 XC= -23.860756070177 LO= -615.726774138693 NL= 17.384096144200 EW= 219.113783188703 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4185, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3499 85 1 15 ---- TOTAL ENERGY FOR 3499 -TH ITER= -78.604576744137 edel = -0.868161D-03 : SOLVER = SUBMAT + RMM3 KI= 30.058007880424 HA= 294.372893444288 XC= -23.855179825738 LO= -615.658279664539 NL= 17.364198232726 EW= 219.113783188703 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2864, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3500 85 1 16 ---- TOTAL ENERGY FOR 3500 -TH ITER= -78.604717567979 edel = -0.140824D-03 : SOLVER = SUBMAT + RMM3 KI= 30.053837162824 HA= 294.392666871434 XC= -23.853862495068 LO= -615.680195587814 NL= 17.369053291942 EW= 219.113783188703 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 34, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3501 85 1 17 ---- TOTAL ENERGY FOR 3501 -TH ITER= -78.604877530729 edel = -0.159963D-03 : SOLVER = SUBMAT + RMM3 KI= 30.059780714245 HA= 294.576621161943 XC= -23.856636851250 LO= -615.874271333484 NL= 17.375845589114 EW= 219.113783188703 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3502 85 1 18 ---- TOTAL ENERGY FOR 3502 -TH ITER= -78.604871101292 edel = 0.642944D-05 : SOLVER = SUBMAT + RMM3 KI= 30.061156790698 HA= 294.732854490452 XC= -23.857215737816 LO= -616.031993952538 NL= 17.376544119209 EW= 219.113783188703 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3503 85 1 19 ---- TOTAL ENERGY FOR 3503 -TH ITER= -78.604881831574 edel = -0.107303D-04 : SOLVER = SUBMAT + RMM3 KI= 30.060351901848 HA= 294.723960749488 XC= -23.856698694610 LO= -616.022467292501 NL= 17.376188315499 EW= 219.113783188703 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3504 85 1 20 ---- TOTAL ENERGY FOR 3504 -TH ITER= -78.604906637285 edel = -0.248057D-04 : SOLVER = SUBMAT + RMM3 KI= 30.059468861418 HA= 294.663496181937 XC= -23.856311680677 LO= -615.961415693781 NL= 17.376072505116 EW= 219.113783188703 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3505 85 1 21 ---- TOTAL ENERGY FOR 3505 -TH ITER= -78.604918011367 edel = -0.113741D-04 : SOLVER = SUBMAT + RMM3 KI= 30.058493660857 HA= 294.612846012479 XC= -23.855930241311 LO= -615.909686475013 NL= 17.375575842918 EW= 219.113783188703 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3506 85 1 22 ---- TOTAL ENERGY FOR 3506 -TH ITER= -78.604921128986 edel = -0.311762D-05 : SOLVER = SUBMAT + RMM3 KI= 30.057292109805 HA= 294.572478988418 XC= -23.855433017959 LO= -615.867985635398 NL= 17.374943237445 EW= 219.113783188703 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3507 85 1 23 ---- TOTAL ENERGY FOR 3507 -TH ITER= -78.604921037370 edel = 0.916152D-07 : SOLVER = SUBMAT + RMM3 KI= 30.057079531104 HA= 294.560048012595 XC= -23.855363483578 LO= -615.855430324503 NL= 17.374962038308 EW= 219.113783188703 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3508 85 1 24 ---- TOTAL ENERGY FOR 3508 -TH ITER= -78.604921203739 edel = -0.166369D-06 : SOLVER = SUBMAT + RMM3 KI= 30.056989741838 HA= 294.557904649435 XC= -23.855328578890 LO= -615.853190405569 NL= 17.374920200745 EW= 219.113783188703 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3509 85 1 25 ---- TOTAL ENERGY FOR 3509 -TH ITER= -78.604921813772 edel = -0.610033D-06 : SOLVER = SUBMAT + RMM3 KI= 30.057200102152 HA= 294.565845763514 XC= -23.855413469724 LO= -615.861372747411 NL= 17.375035348994 EW= 219.113783188703 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3510 85 1 26 ---- TOTAL ENERGY FOR 3510 -TH ITER= -78.604922070069 edel = -0.256297D-06 : SOLVER = SUBMAT + RMM3 KI= 30.057389072216 HA= 294.574311502299 XC= -23.855487195537 LO= -615.870026439689 NL= 17.375107801938 EW= 219.113783188703 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 3510) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 24.26 8 1 2 11 betar_dot_Psi 0.03200 18.93 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02500 14.79 36 3 4 8 m_XC_cal_potential 0.02400 14.20 2 4 5 16 evolve_WFs_in_subspace 0.01200 7.10 2 5 6 10 modified_gram_schmidt 0.01100 6.51 2 6 7 22 m_CD_softpart 0.00700 4.14 1 7 8 12 energy_eigen_values 0.00400 2.37 2 8 9 23 m_CD_hardpart 0.00100 0.59 1 9 10 25 m_CD_mix_pulay 0.00100 0.59 1 10 Total cputime of ( 3510 )-th iteration 0.16900 / 760.058 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3511 85 1 27 ---- TOTAL ENERGY FOR 3511 -TH ITER= -78.604922114922 edel = -0.448531D-07 : SOLVER = SUBMAT + RMM3 KI= 30.057371489602 HA= 294.575224161071 XC= -23.855480074130 LO= -615.870925610489 NL= 17.375104730320 EW= 219.113783188703 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 3511) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03900 24.38 8 1 2 11 betar_dot_Psi 0.03400 21.25 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 17.50 36 3 4 8 m_XC_cal_potential 0.02300 14.37 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.12 2 5 6 22 m_CD_softpart 0.00700 4.38 1 6 7 12 energy_eigen_values 0.00500 3.12 2 7 8 10 modified_gram_schmidt 0.00200 1.25 2 8 9 25 m_CD_mix_pulay 0.00100 0.62 1 9 Total cputime of ( 3511 )-th iteration 0.16000 / 760.219 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3512 85 1 28 ---- TOTAL ENERGY FOR 3512 -TH ITER= -78.604922112242 edel = 0.268032D-08 : SOLVER = SUBMAT + RMM3 KI= 30.057433158887 HA= 294.579151382856 XC= -23.855504226785 LO= -615.874923376642 NL= 17.375137760739 EW= 219.113783188703 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3513 85 1 29 ---- TOTAL ENERGY FOR 3513 -TH ITER= -78.604922121663 edel = -0.942136D-08 : SOLVER = SUBMAT + RMM3 KI= 30.057436513161 HA= 294.578890397949 XC= -23.855505501708 LO= -615.874662834931 NL= 17.375136115164 EW= 219.113783188703 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3514 85 1 30 ---- TOTAL ENERGY FOR 3514 -TH ITER= -78.604922137793 edel = -0.161301D-07 : SOLVER = SUBMAT + RMM3 KI= 30.057394537622 HA= 294.577226060353 XC= -23.855488538869 LO= -615.872955213437 NL= 17.375117827836 EW= 219.113783188703 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3515 85 1 31 ---- TOTAL ENERGY FOR 3515 -TH ITER= -78.604922142857 edel = -0.506317D-08 : SOLVER = SUBMAT + RMM3 KI= 30.057370577765 HA= 294.576111844905 XC= -23.855479225773 LO= -615.871816571102 NL= 17.375108042646 EW= 219.113783188703 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3516 85 1 32 ---- TOTAL ENERGY FOR 3516 -TH ITER= -78.604922144716 edel = -0.185919D-08 : SOLVER = SUBMAT + RMM3 KI= 30.057370793568 HA= 294.576091656653 XC= -23.855479345212 LO= -615.871797473882 NL= 17.375109035454 EW= 219.113783188703 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1859D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.100193646178D-02 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 3516 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.326286 5.378170 12.070550 -0.000242 0.000000 0.000972 0.001002 !forc 2 11 9.903898 1.792723 34.244980 0.000242 0.000000 -0.000972 0.001002 !forc 3 2 8.444105 5.378170 10.650916 -0.000282 0.000000 0.000678 0.000735 !forc 4 12 5.786079 1.792723 35.664615 0.000282 0.000000 -0.000678 0.000735 !forc 5 3 3.836097 1.792723 9.322241 -0.000112 0.000000 0.000672 0.000682 !forc 6 13 10.394087 5.378170 36.993290 0.000112 0.000000 -0.000672 0.000682 !forc 7 4 10.512659 1.792723 9.145993 -0.000111 0.000000 0.000555 0.000566 !forc 8 14 3.717525 5.378170 37.169537 0.000111 0.000000 -0.000555 0.000566 !forc 9 5 0.084409 1.792723 6.866912 -0.000008 0.000000 0.000513 0.000513 !forc 10 15 -0.119460 5.378170 39.458675 0.000008 0.000000 -0.000513 0.000513 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 40991 newldg = 13593 Ewald sum = 0.218934218067D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 3516) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04200 20.29 8 1 2 11 betar_dot_Psi 0.03700 17.87 12 2 3 8 m_XC_cal_potential 0.03600 17.39 3 3 4 13 m_ES_WF_in_Rspace(1) 0.03500 16.91 42 4 5 26 m_Force_term_drv_of_flmt 0.01600 7.73 1 5 6 16 evolve_WFs_in_subspace 0.01400 6.76 2 6 7 12 energy_eigen_values 0.01100 5.31 4 7 8 22 m_CD_softpart 0.00700 3.38 1 8 9 10 modified_gram_schmidt 0.00400 1.93 4 9 10 25 m_CD_mix_pulay 0.00100 0.48 1 10 Total cputime of ( 3516 )-th iteration 0.20700 / 761.068 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3517 85 2 1 ---- TOTAL ENERGY FOR 3517 -TH ITER= -78.604942503972 edel = -0.203593D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.054246352092 HA= 294.398901326633 XC= -23.854206189410 LO= -615.512156386595 NL= 17.374054326240 EW= 218.934218067068 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 3517) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.31 6 1 2 17 decide_correction_vector 0.05600 21.54 6 2 3 15 m_ES_Vnonlocal_W 0.04300 16.54 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04000 15.38 54 4 5 20 prepare_Hloc_phi 0.03800 14.62 6 5 6 11 betar_dot_Psi 0.03300 12.69 10 6 7 8 m_XC_cal_potential 0.02400 9.23 2 7 8 16 evolve_WFs_in_subspace 0.01200 4.62 2 8 9 22 m_CD_softpart 0.00800 3.08 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.31 6 10 Total cputime of ( 3517 )-th iteration 0.26000 / 761.328 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3518 85 2 2 ---- TOTAL ENERGY FOR 3518 -TH ITER= -78.604942574336 edel = -0.703645D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.054147222803 HA= 294.390829719658 XC= -23.854173123461 LO= -615.504141093230 NL= 17.374176632825 EW= 218.934218067068 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3519 85 2 3 ---- TOTAL ENERGY FOR 3519 -TH ITER= -78.604942640635 edel = -0.662991D-07 : SOLVER = SUBMAT + RMM3 KI= 30.054196780858 HA= 294.392541714506 XC= -23.854193294426 LO= -615.505927902496 NL= 17.374221993855 EW= 218.934218067068 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 8 Subroutines ( 3519) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.79 8 1 2 11 betar_dot_Psi 0.03100 19.50 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 17.61 36 3 4 8 m_XC_cal_potential 0.02400 15.09 2 4 5 16 evolve_WFs_in_subspace 0.01200 7.55 2 5 6 22 m_CD_softpart 0.00700 4.40 1 6 7 12 energy_eigen_values 0.00600 3.77 2 7 8 10 modified_gram_schmidt 0.00200 1.26 2 8 Total cputime of ( 3519 )-th iteration 0.15900 / 761.747 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3520 85 2 4 ---- TOTAL ENERGY FOR 3520 -TH ITER= -78.604942689340 edel = -0.487051D-07 : SOLVER = SUBMAT + RMM3 KI= 30.054246951594 HA= 294.394817001888 XC= -23.854210637044 LO= -615.508261255799 NL= 17.374247182951 EW= 218.934218067068 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3521 85 2 5 ---- TOTAL ENERGY FOR 3521 -TH ITER= -78.604942722550 edel = -0.332100D-07 : SOLVER = SUBMAT + RMM3 KI= 30.054324014494 HA= 294.399018082972 XC= -23.854238546364 LO= -615.512569705736 NL= 17.374305365015 EW= 218.934218067068 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3522 85 2 6 ---- TOTAL ENERGY FOR 3522 -TH ITER= -78.604942724113 edel = -0.156271D-08 : SOLVER = SUBMAT + RMM3 KI= 30.054322656232 HA= 294.398925873293 XC= -23.854237315660 LO= -615.512477469680 NL= 17.374305464634 EW= 218.934218067068 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1563D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.941283567161D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 3522 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.325441 5.378170 12.073954 -0.000240 0.000000 0.000910 0.000941 !forc 2 11 9.904743 1.792723 34.241577 0.000240 0.000000 -0.000910 0.000941 !forc 3 2 8.443118 5.378170 10.653291 -0.000246 0.000000 0.000649 0.000694 !forc 4 12 5.787066 1.792723 35.662240 0.000246 0.000000 -0.000649 0.000694 !forc 5 3 3.835706 1.792723 9.324594 -0.000077 0.000000 0.000678 0.000682 !forc 6 13 10.394478 5.378170 36.990937 0.000077 0.000000 -0.000678 0.000682 !forc 7 4 10.512270 1.792723 9.147938 -0.000132 0.000000 0.000556 0.000571 !forc 8 14 3.717914 5.378170 37.167593 0.000132 0.000000 -0.000556 0.000571 !forc 9 6 7.016230 1.792723 6.203427 -0.000074 0.000000 0.000465 0.000471 !forc 10 16 7.213954 5.378170 40.112103 0.000074 0.000000 -0.000465 0.000471 STRESS TENSOR KI 0.0041950858 0.0000000000 0.0000060354 0.0000000000 0.0042246933 0.0000000000 0.0000060354 0.0000000000 0.0042644488 STRESS TENSOR G1 -0.0004165341 -0.0000000000 -0.0000044441 -0.0000000000 -0.0004149112 -0.0000000000 -0.0000044441 -0.0000000000 -0.0004260882 STRESS TENSOR G2 0.0002952296 0.0000000000 0.0000029528 0.0000000000 0.0002951650 0.0000000000 0.0000029528 0.0000000000 0.0003009541 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014208880 -0.0000000000 0.0000000000 -0.0000000000 -0.0014208880 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014208880 STRESS TENSOR XC -0.0015421925 -0.0000000000 -0.0000014914 -0.0000000000 -0.0015406342 -0.0000000000 -0.0000014914 -0.0000000000 -0.0015460221 STRESS TENSOR LO -0.1254592043 -0.0000000000 0.0008837249 -0.0000000000 -0.1274218170 0.0000000000 0.0008837249 0.0000000000 0.1211044369 STRESS TENSOR HA 0.0606123978 0.0000000000 -0.0002612178 0.0000000000 0.0614299146 -0.0000000000 -0.0002612178 -0.0000000000 -0.0599177065 STRESS TENSOR NL 0.0051404138 0.0000000000 -0.0000531422 0.0000000000 0.0051463772 0.0000000000 -0.0000531422 0.0000000000 0.0051136518 STRESS TENSOR EW 0.0570500564 0.0000000000 -0.0005772010 0.0000000000 0.0581728066 -0.0000000000 -0.0005772010 -0.0000000000 -0.0690229947 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000034429 0.0000000000 -0.0000032921 0.0000000000 0.0000113404 -0.0000000000 -0.0000032921 -0.0000000000 -0.0000041859 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000034429 0.0000000000 -0.0000032921 0.0000000000 0.0000113404 -0.0000000000 -0.0000032921 -0.0000000000 -0.0000041859 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.32544064 5.37816994 12.07395368 0.3038561 0.7500000 0.2606985 !ion 2 8.44311764 5.37816994 10.65329051 0.5924321 0.7500000 0.2300942 !ion 3 3.83570625 1.79272331 9.32459388 0.2693796 0.2500000 0.2013424 !ion 4 10.51227022 1.79272331 9.14793750 0.7374009 0.2500000 0.1976306 !ion 5 0.08438159 1.79272331 6.86870834 0.0062795 0.2500000 0.1482717 !ion 6 7.01622997 1.79272331 6.20342714 0.4921705 0.2500000 0.1340161 !ion 7 0.00853159 5.37816994 4.20762303 0.0008212 0.7500000 0.0908274 !ion 8 7.15191244 5.37816994 3.61532126 0.5015446 0.7500000 0.0781504 !ion 9 3.38481928 5.37816994 1.30148642 0.2373466 0.7500000 0.0281459 !ion 10 10.90337756 5.37816994 1.29649902 0.7644013 0.7500000 0.0281526 !ion 11 9.90474336 1.79272331 34.24157671 0.6961439 0.2500000 0.7393015 !ion 12 5.78706636 1.79272331 35.66223989 0.4075679 0.2500000 0.7699058 !ion 13 10.39447775 5.37816994 36.99093652 0.7306204 0.7500000 0.7986576 !ion 14 3.71791378 5.37816994 37.16759289 0.2625991 0.7500000 0.8023694 !ion 15 -0.11943315 5.37816994 39.45687887 -0.0062795 0.7500000 0.8517283 !ion 16 7.21395403 5.37816994 40.11210326 0.5078295 0.7500000 0.8659839 !ion 17 -0.04358314 1.79272331 42.11796418 -0.0008212 0.2500000 0.9091726 !ion 18 7.07827156 1.79272331 42.70020913 0.4984554 0.2500000 0.9218496 !ion 19 10.84536472 1.79272331 45.01404398 0.7626534 0.2500000 0.9718541 !ion 20 3.32680644 1.79272331 45.01903138 0.2355987 0.2500000 0.9718474 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05408577 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.004167 0.015096 0.021986 0.069266 0.080518 0.097153 ik = 2 0.027976 0.040991 0.047618 0.097611 0.099168 0.128848 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 10 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.04100 8 2 3 11 betar_dot_Psi 0.03100 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02500 36 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01200 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00500 2 8 9 10 modified_gram_schmidt 0.00200 2 9 10 30 m_CD_wd_chgq 0.00100 1 10 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303856 0.750000 0.260698 4.3254 5.3782 12.0740 1 1 1 !** 2 0.592432 0.750000 0.230094 8.4431 5.3782 10.6533 1 1 1 !** 3 0.269380 0.250000 0.201342 3.8357 1.7927 9.3246 1 1 1 !** 4 0.737401 0.250000 0.197631 10.5123 1.7927 9.1479 1 1 1 !** 5 0.006280 0.250000 0.148272 0.0844 1.7927 6.8687 1 1 1 !** 6 0.492170 0.250000 0.134016 7.0162 1.7927 6.2034 1 1 1 !** 7 0.000821 0.750000 0.090827 0.0085 5.3782 4.2076 1 1 1 !** 8 0.501545 0.750000 0.078150 7.1519 5.3782 3.6153 1 1 1 !** 9 0.237347 0.750000 0.028146 3.3848 5.3782 1.3015 1 1 1 !** 10 0.764401 0.750000 0.028153 10.9034 5.3782 1.2965 1 1 1 !** 11 0.696144 0.250000 0.739302 9.9047 1.7927 34.2416 1 1 1 !** 12 0.407568 0.250000 0.769906 5.7871 1.7927 35.6622 1 1 1 !** 13 0.730620 0.750000 0.798658 10.3945 5.3782 36.9909 1 1 1 !** 14 0.262599 0.750000 0.802369 3.7179 5.3782 37.1676 1 1 1 !** 15 -0.006280 0.750000 0.851728 -0.1194 5.3782 39.4569 1 1 1 !** 16 0.507830 0.750000 0.865984 7.2140 5.3782 40.1121 1 1 1 !** 17 -0.000821 0.250000 0.909173 -0.0436 1.7927 42.1180 1 1 1 !** 18 0.498455 0.250000 0.921850 7.0783 1.7927 42.7002 1 1 1 !** 19 0.762653 0.250000 0.971854 10.8454 1.7927 45.0140 1 1 1 !** 20 0.235599 0.250000 0.971847 3.3268 1.7927 45.0190 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2652355573 -0.0000000000 -0.0100568142 b_vector -0.0000000000 7.1708932570 -0.0000000000 c_vector -0.0350515575 0.0000000000 46.3255872130 -- stress tensor obtained from iteration_unit_cell 85 -- -0.0000034429 0.0000000000 -0.0000032921 0.0000000000 0.0000113404 -0.0000000000 -0.0000032921 -0.0000000000 -0.0000041859 -- current cps and pos -- 4.3254406393 5.3781699428 12.0739536840 0.3038560779 0.7500000000 0.2606984657 8.4431176429 5.3781699428 10.6532905058 0.5924320540 0.7500000000 0.2300941904 3.8357062509 1.7927233143 9.3245938768 0.2693796116 0.2500000000 0.2013423583 10.5122702181 1.7927233143 9.1479375040 0.7374008958 0.2500000000 0.1976305959 0.0843815886 1.7927233143 6.8687083412 0.0062795136 0.2500000000 0.1482716552 7.0162299654 1.7927233143 6.2034271378 0.4921704526 0.2500000000 0.1340161491 0.0085315852 5.3781699428 4.2076230350 0.0008212431 0.7500000000 0.0908273709 7.1519124447 5.3781699428 3.6153212649 0.5015445914 0.7500000000 0.0781504439 3.3848192830 5.3781699428 1.3014864231 0.2373466478 0.7500000000 0.0281458575 10.9033775588 5.3781699428 1.2964990190 0.7644012823 0.7500000000 0.0281526158 9.9047433605 1.7927233143 34.2415767148 0.6961439221 0.2500000000 0.7393015343 5.7870663568 1.7927233143 35.6622398930 0.4075679460 0.2500000000 0.7699058096 10.3944777489 5.3781699428 36.9909365220 0.7306203884 0.7500000000 0.7986576417 3.7179137817 5.3781699428 37.1675928948 0.2625991042 0.7500000000 0.8023694041 -0.1194331461 5.3781699428 39.4568788719 -0.0062795136 0.7500000000 0.8517283448 7.2139540344 5.3781699428 40.1121032610 0.5078295474 0.7500000000 0.8659838509 -0.0435831427 1.7927233143 42.1179641781 -0.0008212431 0.2500000000 0.9091726291 7.0782715551 1.7927233143 42.7002091340 0.4984554086 0.2500000000 0.9218495561 10.8453647168 1.7927233143 45.0140439757 0.7626533522 0.2500000000 0.9718541425 3.3268064410 1.7927233143 45.0190313799 0.2355987177 0.2500000000 0.9718473842 -- max. stress : 0.0000113404 -- -- force acting on the unit cell -- a_vector -0.0000490801 -0.0000000000 -0.0000469205 b_vector 0.0000000000 0.0000813211 0.0000000000 c_vector -0.0001523878 0.0000000000 -0.0001937988 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0009057128 -0.0000000000 0.0009978035 b_vector -0.0000000000 -0.0011446442 0.0000000000 c_vector 0.0032377261 0.0000000000 -0.0072332652 max: 0.0072332652 -- new lattice -- a_vector 14.2661412701 -0.0000000000 -0.0090590107 b_vector -0.0000000000 7.1697486129 -0.0000000000 c_vector -0.0318138313 0.0000000000 46.3183539478 -- new cps and pos -- 4.3265599159 5.3773114596 12.0723711715 0.3038560779 0.7500000000 0.2606984657 8.4443991982 5.3773114596 10.6522173042 0.5924320540 0.7500000000 0.2300941904 3.8366021228 1.7924371532 9.3234063021 0.2693796116 0.2500000000 0.2013423583 10.5135779653 1.7924371532 9.1472437707 0.7374008958 0.2500000000 0.1976305959 0.0848673391 1.7924371532 6.8676421187 0.0062795136 0.2500000000 0.1482716552 7.0171096380 1.7924371532 6.2029488529 0.4921704526 0.2500000000 0.1340161491 0.0088264032 5.3773114596 4.2069668759 0.0008212431 0.7500000000 0.0908273709 7.1526197298 5.3773114596 3.6152564249 0.5015445914 0.7500000000 0.0781504439 3.3851253795 5.3773114596 1.3015196620 0.2373466478 0.7500000000 0.0281458575 10.9041610373 5.3773114596 1.2970581059 0.7644012823 0.7500000000 0.0281526158 9.9077675228 1.7924371532 34.2369237656 0.6961439221 0.2500000000 0.7393015343 5.7899282405 1.7924371532 35.6570776329 0.4075679460 0.2500000000 0.7699058096 10.3977253159 5.3773114596 36.9858886350 0.7306203884 0.7500000000 0.7986576417 3.7207494734 5.3773114596 37.1620511664 0.2625991042 0.7500000000 0.8023694041 -0.1166811704 5.3773114596 39.4507118291 -0.0062795136 0.7500000000 0.8517283448 7.2172178007 5.3773114596 40.1063460842 0.5078295474 0.7500000000 0.8659838509 -0.0406402345 1.7924371532 42.1113870719 -0.0008212431 0.2500000000 0.9091726291 7.0817077089 1.7924371532 42.6940385122 0.4984554086 0.2500000000 0.9218495561 10.8492020593 1.7924371532 45.0077752751 0.7626533522 0.2500000000 0.9718541425 3.3301664015 1.7924371532 45.0122368312 0.2355987177 0.2500000000 0.9718473842 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4404 0.0000 0.0001 14.2661 -0.0000 -0.0318 0.0000 0.8763 0.0000 -0.0000 7.1697 0.0000 0.0003 -0.0000 0.1357 -0.0091 -0.0000 46.3184 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.26614 a2= 7.16975 a3= 46.31836 a.u. a = 90.00000 b = 90.07574 g = 90.00000 deg. axis angle 18.99168 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4404 0.0000 0.0001 14.2661 -0.0000 -0.0318 0.0000 0.8763 0.0000 -0.0000 7.1697 0.0000 0.0003 -0.0000 0.1357 -0.0091 -0.0000 46.3184 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.326559916 5.377311460 12.072371172 0.000000000 2 8.444399198 5.377311460 10.652217304 0.000000000 3 3.836602123 1.792437153 9.323406302 0.000000000 4 10.513577965 1.792437153 9.147243771 0.000000000 5 0.084867339 1.792437153 6.867642119 0.000000000 6 7.017109638 1.792437153 6.202948853 0.000000000 7 0.008826403 5.377311460 4.206966876 0.000000000 8 7.152619730 5.377311460 3.615256425 0.000000000 9 3.385125379 5.377311460 1.301519662 0.000000000 10 10.904161037 5.377311460 1.297058106 0.000000000 11 9.907767523 1.792437153 34.236923766 0.000000000 12 5.789928241 1.792437153 35.657077633 0.000000000 13 10.397725316 5.377311460 36.985888635 0.000000000 14 3.720749473 5.377311460 37.162051166 0.000000000 15 -0.116681170 5.377311460 39.450711829 0.000000000 16 7.217217801 5.377311460 40.106346084 0.000000000 17 -0.040640235 1.792437153 42.111387072 0.000000000 18 7.081707709 1.792437153 42.694038512 0.000000000 19 10.849202059 1.792437153 45.007775275 0.000000000 20 3.330166401 1.792437153 45.012236831 0.000000000 === Symmetrized internal coordinates === 1 0.303856078 0.750000000 0.260698466 2 0.592432054 0.750000000 0.230094190 3 0.269379612 0.250000000 0.201342358 4 0.737400896 0.250000000 0.197630596 5 0.006279514 0.250000000 0.148271655 6 0.492170453 0.250000000 0.134016149 7 0.000821243 0.750000000 0.090827371 8 0.501544591 0.750000000 0.078150444 9 0.237346648 0.750000000 0.028145857 10 0.764401282 0.750000000 0.028152616 11 0.696143922 0.250000000 0.739301534 12 0.407567946 0.250000000 0.769905810 13 0.730620388 0.750000000 0.798657642 14 0.262599104 0.750000000 0.802369404 15 -0.006279514 0.750000000 0.851728345 16 0.507829547 0.750000000 0.865983851 17 -0.000821243 0.250000000 0.909172629 18 0.498455409 0.250000000 0.921849556 19 0.762653352 0.250000000 0.971854143 20 0.235598718 0.250000000 0.971847384 === Lattice parameters === a ,b ,c = 14.26614415 7.16974861 46.31836487 Bohr alpha,beta,gamma = 90.00000000 90.07573655 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 3.5849 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 3.5849 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 59 KNXP,KNYP,KNZP = 19 10 59 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 59 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5133 40975 40975 !pwBS kgp_reduced = 40975 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40975 !kgp = 40975 !kgp_reduced = 40975 !|| ista_kngp, iend_kngp = 1, 2049, mp_kngp = 2049, kngp = 40975 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 628 n_rGpv = 19 10 59 mmdim = 38 20 118 !pwBS: g_list size = 38 20 118 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 54269248 113206720 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 113202624 112522048 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1101 -0.3286 0.0678 -0.2500 -0.3750 0.5000 0.5000 2 -0.1101 -0.1095 0.0678 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5147 5147 6425 !# JJT(=sum(iba)) = 10246 MEAN GRV = 3.99994753 !# pwbs kg_gamma = 0 ! iba( 1) = 5099, nbase( 5099, 1) = 6425 ! iba( 2) = 5147, nbase( 5147, 2) = 5807 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2049, mp_kgpm = 2049, kgpm = 40975 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5099 <> !|| ik = 2 iba( 2) = 5147 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002015331075 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2015331075D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40975 newldg = 13585 Ewald sum = 0.218910369746D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 13 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.88700 1 1 2 8 m_XC_cal_potential 0.08900 4 2 3 15 m_ES_Vnonlocal_W 0.04100 8 3 4 11 betar_dot_Psi 0.03700 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03000 42 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 16 evolve_WFs_in_subspace 0.01200 2 8 9 4 m_PP_local_part 0.01000 1 9 10 12 energy_eigen_values 0.01000 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00400 4 12 13 30 m_CD_wd_chgq 0.00100 1 13 <> ---- iteration(total, unitcell, ionic, elelctronic) = 3523 86 1 1 ---- TOTAL ENERGY FOR 3523 -TH ITER= -47.562455421700 edel = 0.310425D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.862729414222 HA= 222.567749516532 XC= -21.899740996818 LO= -536.332410462317 NL= 17.328847360854 EW= 218.910369745827 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1191, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 3523) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05600 21.46 6 1 2 17 decide_correction_vector 0.05500 21.07 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 16.86 54 3 4 15 m_ES_Vnonlocal_W 0.04300 16.48 8 4 5 20 prepare_Hloc_phi 0.04100 15.71 6 5 6 11 betar_dot_Psi 0.03000 11.49 10 6 7 8 m_XC_cal_potential 0.02400 9.20 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.36 2 8 9 22 m_CD_softpart 0.00800 3.07 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.68 6 10 Total cputime of ( 3523 )-th iteration 0.26100 / 763.570 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3524 86 1 2 ---- TOTAL ENERGY FOR 3524 -TH ITER= -75.953463525780 edel = -0.283910D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.743010057247 HA= 314.202318929685 XC= -24.222006913834 LO= -638.254763049050 NL= 20.667607704344 EW= 218.910369745827 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 243, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3525 86 1 3 ---- TOTAL ENERGY FOR 3525 -TH ITER= -77.648983863181 edel = -0.169552D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.755698857732 HA= 312.797957059800 XC= -24.391983506687 LO= -636.350601678988 NL= 19.629575659135 EW= 218.910369745827 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 3525) >> no id subroutine name time(sec) r(%) count no(2) 1 17 decide_correction_vector 0.06200 22.55 6 1 2 21 evolve_WFs_in_subspace 0.06000 21.82 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04500 16.36 54 3 4 15 m_ES_Vnonlocal_W 0.04400 16.00 8 4 5 20 prepare_Hloc_phi 0.04300 15.64 6 5 6 11 betar_dot_Psi 0.03500 12.73 10 6 7 8 m_XC_cal_potential 0.02200 8.00 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.09 2 8 9 22 m_CD_softpart 0.00800 2.91 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.18 6 10 Total cputime of ( 3525 )-th iteration 0.27500 / 764.106 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3526 86 1 4 ---- TOTAL ENERGY FOR 3526 -TH ITER= -78.166680036894 edel = -0.517696D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.272664128214 HA= 308.627309986198 XC= -24.289267571654 LO= -631.598823236838 NL= 18.911066911360 EW= 218.910369745827 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 3526) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05700 21.84 6 1 2 17 decide_correction_vector 0.05500 21.07 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04500 17.24 54 3 4 15 m_ES_Vnonlocal_W 0.04400 16.86 8 4 5 20 prepare_Hloc_phi 0.04000 15.33 6 5 6 11 betar_dot_Psi 0.03100 11.88 10 6 7 8 m_XC_cal_potential 0.02400 9.20 2 7 8 16 evolve_WFs_in_subspace 0.01200 4.60 2 8 9 22 m_CD_softpart 0.00800 3.07 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.30 6 10 Total cputime of ( 3526 )-th iteration 0.26100 / 764.366 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3527 86 1 5 ---- TOTAL ENERGY FOR 3527 -TH ITER= -78.446802973849 edel = -0.280123D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.352876979615 HA= 304.238597229098 XC= -23.968260019702 LO= -625.631813495053 NL= 17.651426586366 EW= 218.910369745827 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3528 86 1 6 ---- TOTAL ENERGY FOR 3528 -TH ITER= -78.473910449889 edel = -0.271075D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.338847364114 HA= 303.699476464049 XC= -23.962481623439 LO= -625.062472084872 NL= 17.602349684432 EW= 218.910369745827 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3529 86 1 7 ---- TOTAL ENERGY FOR 3529 -TH ITER= -78.507216783348 edel = -0.333063D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.333596141438 HA= 302.525743443650 XC= -23.960586866307 LO= -623.811636562925 NL= 17.495297314969 EW= 218.910369745827 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 3529) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06800 24.82 6 1 2 17 decide_correction_vector 0.06100 22.26 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 15.69 54 3 4 15 m_ES_Vnonlocal_W 0.04100 14.96 8 4 5 20 prepare_Hloc_phi 0.03900 14.23 6 5 6 11 betar_dot_Psi 0.03000 10.95 10 6 7 8 m_XC_cal_potential 0.02400 8.76 2 7 8 16 evolve_WFs_in_subspace 0.01300 4.74 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.38 6 9 10 22 m_CD_softpart 0.00700 2.55 1 10 Total cputime of ( 3529 )-th iteration 0.27400 / 765.162 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3530 86 1 8 ---- TOTAL ENERGY FOR 3530 -TH ITER= -78.524438494717 edel = -0.172217D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.288019863914 HA= 301.816698431975 XC= -23.943949753422 LO= -623.048087563373 NL= 17.452510780362 EW= 218.910369745827 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 286, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 3530) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.22 6 1 2 17 decide_correction_vector 0.05600 21.46 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 16.48 54 3 4 15 m_ES_Vnonlocal_W 0.04300 16.48 8 4 5 20 prepare_Hloc_phi 0.03900 14.94 6 5 6 11 betar_dot_Psi 0.03200 12.26 10 6 7 8 m_XC_cal_potential 0.02400 9.20 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.36 2 8 9 22 m_CD_softpart 0.00700 2.68 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.30 6 10 Total cputime of ( 3530 )-th iteration 0.26100 / 765.423 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3531 86 1 9 ---- TOTAL ENERGY FOR 3531 -TH ITER= -78.580455112070 edel = -0.560166D-01 : SOLVER = SUBMAT + RMM3 KI= 30.186608271550 HA= 298.221757933981 XC= -23.906498638642 LO= -619.417728035285 NL= 17.425035610499 EW= 218.910369745827 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 857, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 3531) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.62 8 1 2 11 betar_dot_Psi 0.03000 18.75 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 18.13 36 3 4 8 m_XC_cal_potential 0.02300 14.37 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.12 2 5 6 22 m_CD_softpart 0.00700 4.38 1 6 7 12 energy_eigen_values 0.00500 3.12 2 7 8 10 modified_gram_schmidt 0.00200 1.25 2 8 9 24 m_CD_convergence_check 0.00100 0.62 1 9 10 25 m_CD_mix_pulay 0.00100 0.62 1 10 Total cputime of ( 3531 )-th iteration 0.16000 / 765.583 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3532 86 1 10 ---- TOTAL ENERGY FOR 3532 -TH ITER= -78.591073558989 edel = -0.106184D-01 : SOLVER = SUBMAT + RMM3 KI= 30.140512632176 HA= 296.843284956323 XC= -23.889823608691 LO= -618.004882747833 NL= 17.409465463208 EW= 218.910369745827 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3533 86 1 11 ---- TOTAL ENERGY FOR 3533 -TH ITER= -78.586752484113 edel = 0.432107D-02 : SOLVER = SUBMAT + RMM3 KI= 30.165435281048 HA= 297.879702004881 XC= -23.898148047210 LO= -619.066548235089 NL= 17.422436766429 EW= 218.910369745827 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1619, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3534 86 1 12 ---- TOTAL ENERGY FOR 3534 -TH ITER= -78.586763540377 edel = -0.110563D-04 : SOLVER = SUBMAT + RMM3 KI= 30.164825831700 HA= 297.674038077023 XC= -23.896732549790 LO= -618.861050001443 NL= 17.421785356306 EW= 218.910369745827 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2721, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3535 86 1 13 ---- TOTAL ENERGY FOR 3535 -TH ITER= -78.597359061814 edel = -0.105955D-01 : SOLVER = SUBMAT + RMM3 KI= 30.139060483104 HA= 296.491030306569 XC= -23.886864822316 LO= -617.667154435481 NL= 17.416199660482 EW= 218.910369745827 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4393, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3536 86 1 14 ---- TOTAL ENERGY FOR 3536 -TH ITER= -78.602335784806 edel = -0.497672D-02 : SOLVER = SUBMAT + RMM3 KI= 30.110145436622 HA= 295.347996578563 XC= -23.874657593118 LO= -616.496184018404 NL= 17.399994065704 EW= 218.910369745827 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4411, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3537 86 1 15 ---- TOTAL ENERGY FOR 3537 -TH ITER= -78.602958443126 edel = -0.622658D-03 : SOLVER = SUBMAT + RMM3 KI= 30.048581938657 HA= 293.627829949491 XC= -23.851692665469 LO= -614.701701070260 NL= 17.363653658628 EW= 218.910369745827 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3413, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3538 86 1 16 ---- TOTAL ENERGY FOR 3538 -TH ITER= -78.602008273826 edel = 0.950169D-03 : SOLVER = SUBMAT + RMM3 KI= 30.036229566756 HA= 293.361348610925 XC= -23.847282613294 LO= -614.427293084008 NL= 17.364619499967 EW= 218.910369745827 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 798, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3539 86 1 17 ---- TOTAL ENERGY FOR 3539 -TH ITER= -78.604833409606 edel = -0.282514D-02 : SOLVER = SUBMAT + RMM3 KI= 30.057470681843 HA= 294.339314203850 XC= -23.855969487693 LO= -615.429922371832 NL= 17.373903818399 EW= 218.910369745827 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3540 86 1 18 ---- TOTAL ENERGY FOR 3540 -TH ITER= -78.604771938977 edel = 0.614706D-04 : SOLVER = SUBMAT + RMM3 KI= 30.064120892248 HA= 294.609427584485 XC= -23.858274881732 LO= -615.708949117830 NL= 17.378533838025 EW= 218.910369745827 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3541 86 1 19 ---- TOTAL ENERGY FOR 3541 -TH ITER= -78.604805576782 edel = -0.336378D-04 : SOLVER = SUBMAT + RMM3 KI= 30.063633422318 HA= 294.609556742382 XC= -23.857962188018 LO= -615.708080796535 NL= 17.377677497244 EW= 218.910369745827 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3542 86 1 20 ---- TOTAL ENERGY FOR 3542 -TH ITER= -78.604879798542 edel = -0.742218D-04 : SOLVER = SUBMAT + RMM3 KI= 30.060881616206 HA= 294.518555855436 XC= -23.856883896372 LO= -615.614306655254 NL= 17.376503535616 EW= 218.910369745827 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3543 86 1 21 ---- TOTAL ENERGY FOR 3543 -TH ITER= -78.604908050488 edel = -0.282519D-04 : SOLVER = SUBMAT + RMM3 KI= 30.059190687262 HA= 294.450625987116 XC= -23.856221499352 LO= -615.544678636393 NL= 17.375805665051 EW= 218.910369745827 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3544 86 1 22 ---- TOTAL ENERGY FOR 3544 -TH ITER= -78.604917468642 edel = -0.941815D-05 : SOLVER = SUBMAT + RMM3 KI= 30.057372343692 HA= 294.376895199998 XC= -23.855480616709 LO= -615.469077218181 NL= 17.375003076732 EW= 218.910369745827 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3545 86 1 23 ---- TOTAL ENERGY FOR 3545 -TH ITER= -78.604918038618 edel = -0.569976D-06 : SOLVER = SUBMAT + RMM3 KI= 30.057232441557 HA= 294.365861958270 XC= -23.855431639010 LO= -615.457923275881 NL= 17.374972730619 EW= 218.910369745827 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3546 86 1 24 ---- TOTAL ENERGY FOR 3546 -TH ITER= -78.604918427570 edel = -0.388953D-06 : SOLVER = SUBMAT + RMM3 KI= 30.057293704146 HA= 294.366189123664 XC= -23.855457325452 LO= -615.458302560352 NL= 17.374988884597 EW= 218.910369745827 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3547 86 1 25 ---- TOTAL ENERGY FOR 3547 -TH ITER= -78.604918539310 edel = -0.111740D-06 : SOLVER = SUBMAT + RMM3 KI= 30.057326356309 HA= 294.366171833200 XC= -23.855473685327 LO= -615.458349024470 NL= 17.375036235151 EW= 218.910369745827 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3548 86 1 26 ---- TOTAL ENERGY FOR 3548 -TH ITER= -78.604918806736 edel = -0.267426D-06 : SOLVER = SUBMAT + RMM3 KI= 30.057442738673 HA= 294.372725546035 XC= -23.855516550421 LO= -615.465024274075 NL= 17.375083987225 EW= 218.910369745827 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3549 86 1 27 ---- TOTAL ENERGY FOR 3549 -TH ITER= -78.604918876245 edel = -0.695095D-07 : SOLVER = SUBMAT + RMM3 KI= 30.057473187007 HA= 294.374561144153 XC= -23.855526529436 LO= -615.466901840911 NL= 17.375105417115 EW= 218.910369745827 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3550 86 1 28 ---- TOTAL ENERGY FOR 3550 -TH ITER= -78.604918902352 edel = -0.261069D-07 : SOLVER = SUBMAT + RMM3 KI= 30.057574398258 HA= 294.380139253168 XC= -23.855564725986 LO= -615.472568575288 NL= 17.375131001669 EW= 218.910369745827 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3551 86 1 29 ---- TOTAL ENERGY FOR 3551 -TH ITER= -78.604918907554 edel = -0.520197D-08 : SOLVER = SUBMAT + RMM3 KI= 30.057557917301 HA= 294.379792755553 XC= -23.855558514506 LO= -615.472199794949 NL= 17.375118983219 EW= 218.910369745827 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3552 86 1 30 ---- TOTAL ENERGY FOR 3552 -TH ITER= -78.604918919463 edel = -0.119087D-07 : SOLVER = SUBMAT + RMM3 KI= 30.057532222804 HA= 294.378865635633 XC= -23.855548508618 LO= -615.471247591474 NL= 17.375109576366 EW= 218.910369745827 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3553 86 1 31 ---- TOTAL ENERGY FOR 3553 -TH ITER= -78.604918925776 edel = -0.631263D-08 : SOLVER = SUBMAT + RMM3 KI= 30.057505899641 HA= 294.377819871632 XC= -23.855538736969 LO= -615.470180088796 NL= 17.375104382890 EW= 218.910369745827 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3554 86 1 32 ---- TOTAL ENERGY FOR 3554 -TH ITER= -78.604918926816 edel = -0.103995D-08 : SOLVER = SUBMAT + RMM3 KI= 30.057496216596 HA= 294.377302476444 XC= -23.855534951217 LO= -615.469654384467 NL= 17.375101970001 EW= 218.910369745827 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1040D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.989904529879D-03 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 3554 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.326560 5.377311 12.072371 -0.000239 0.000000 0.000961 0.000990 !forc 2 11 9.907768 1.792437 34.236924 0.000239 0.000000 -0.000961 0.000990 !forc 3 2 8.444399 5.377311 10.652217 -0.000289 0.000000 0.000676 0.000735 !forc 4 12 5.789928 1.792437 35.657078 0.000289 0.000000 -0.000676 0.000735 !forc 5 3 3.836602 1.792437 9.323406 -0.000116 0.000000 0.000664 0.000674 !forc 6 13 10.397725 5.377311 36.985889 0.000116 0.000000 -0.000664 0.000674 !forc 7 4 10.513578 1.792437 9.147244 -0.000115 0.000000 0.000552 0.000564 !forc 8 14 3.720749 5.377311 37.162051 0.000115 0.000000 -0.000552 0.000564 !forc 9 5 0.084867 1.792437 6.867642 -0.000013 0.000000 0.000514 0.000514 !forc 10 15 -0.116681 5.377311 39.450712 0.000013 0.000000 -0.000514 0.000514 STRESS TENSOR KI 0.0041962770 -0.0000000000 0.0000059181 -0.0000000000 0.0042263854 0.0000000000 0.0000059181 0.0000000000 0.0042661044 STRESS TENSOR G1 -0.0004166211 0.0000000000 -0.0000044437 0.0000000000 -0.0004149884 0.0000000000 -0.0000044437 0.0000000000 -0.0004261862 STRESS TENSOR G2 0.0002952965 -0.0000000000 0.0000029530 -0.0000000000 0.0002952242 0.0000000000 0.0000029530 0.0000000000 0.0003010275 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014213411 0.0000000000 -0.0000000000 0.0000000000 -0.0014213411 0.0000000000 -0.0000000000 -0.0000000000 -0.0014213411 STRESS TENSOR XC -0.0015426657 0.0000000000 -0.0000014907 0.0000000000 -0.0015411054 0.0000000000 -0.0000014907 0.0000000000 -0.0015464997 STRESS TENSOR LO -0.1254806766 0.0000000000 0.0008674053 0.0000000000 -0.1274475892 0.0000000000 0.0008674053 0.0000000000 0.1211274221 STRESS TENSOR HA 0.0606226983 -0.0000000000 -0.0002529740 -0.0000000000 0.0614413359 0.0000000000 -0.0002529740 0.0000000000 -0.0599284858 STRESS TENSOR NL 0.0051418720 -0.0000000000 -0.0000532663 -0.0000000000 0.0051482170 0.0000000000 -0.0000532663 0.0000000000 0.0051152353 STRESS TENSOR EW 0.0570590353 -0.0000000000 -0.0005691084 -0.0000000000 0.0581848887 0.0000000000 -0.0005691084 0.0000000000 -0.0690374363 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000034597 -0.0000000000 -0.0000035160 -0.0000000000 0.0000121326 0.0000000000 -0.0000035160 0.0000000000 -0.0000036599 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000034597 -0.0000000000 -0.0000035160 -0.0000000000 0.0000121326 0.0000000000 -0.0000035160 0.0000000000 -0.0000036599 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.32655992 5.37731146 12.07237117 0.3038561 0.7500000 0.2606985 !ion 2 8.44439920 5.37731146 10.65221730 0.5924321 0.7500000 0.2300942 !ion 3 3.83660212 1.79243715 9.32340630 0.2693796 0.2500000 0.2013424 !ion 4 10.51357797 1.79243715 9.14724377 0.7374009 0.2500000 0.1976306 !ion 5 0.08486734 1.79243715 6.86764212 0.0062795 0.2500000 0.1482717 !ion 6 7.01710964 1.79243715 6.20294885 0.4921705 0.2500000 0.1340161 !ion 7 0.00882640 5.37731146 4.20696688 0.0008212 0.7500000 0.0908274 !ion 8 7.15261973 5.37731146 3.61525642 0.5015446 0.7500000 0.0781504 !ion 9 3.38512538 5.37731146 1.30151966 0.2373466 0.7500000 0.0281459 !ion 10 10.90416104 5.37731146 1.29705811 0.7644013 0.7500000 0.0281526 !ion 11 9.90776752 1.79243715 34.23692377 0.6961439 0.2500000 0.7393015 !ion 12 5.78992824 1.79243715 35.65707763 0.4075679 0.2500000 0.7699058 !ion 13 10.39772532 5.37731146 36.98588864 0.7306204 0.7500000 0.7986576 !ion 14 3.72074947 5.37731146 37.16205117 0.2625991 0.7500000 0.8023694 !ion 15 -0.11668117 5.37731146 39.45071183 -0.0062795 0.7500000 0.8517283 !ion 16 7.21721780 5.37731146 40.10634608 0.5078295 0.7500000 0.8659839 !ion 17 -0.04064023 1.79243715 42.11138707 -0.0008212 0.2500000 0.9091726 !ion 18 7.08170771 1.79243715 42.69403851 0.4984554 0.2500000 0.9218496 !ion 19 10.84920206 1.79243715 45.00777528 0.7626534 0.2500000 0.9718541 !ion 20 3.33016640 1.79243715 45.01223683 0.2355987 0.2500000 0.9718474 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05596917 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.004202 0.015167 0.022054 0.069310 0.080562 0.097214 ik = 2 0.028031 0.041068 0.047690 0.097684 0.099246 0.128993 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 13 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.04100 8 2 3 11 betar_dot_Psi 0.03100 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02600 36 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01400 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00500 2 8 9 25 m_CD_mix_pulay 0.00200 1 9 10 10 modified_gram_schmidt 0.00200 2 10 11 23 m_CD_hardpart 0.00100 1 11 12 28 m_Force_term_Elocal_and_Epc 0.00100 1 12 13 30 m_CD_wd_chgq 0.00100 1 13 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303856 0.750000 0.260698 4.3266 5.3773 12.0724 1 1 1 !** 2 0.592432 0.750000 0.230094 8.4444 5.3773 10.6522 1 1 1 !** 3 0.269380 0.250000 0.201342 3.8366 1.7924 9.3234 1 1 1 !** 4 0.737401 0.250000 0.197631 10.5136 1.7924 9.1472 1 1 1 !** 5 0.006280 0.250000 0.148272 0.0849 1.7924 6.8676 1 1 1 !** 6 0.492170 0.250000 0.134016 7.0171 1.7924 6.2029 1 1 1 !** 7 0.000821 0.750000 0.090827 0.0088 5.3773 4.2070 1 1 1 !** 8 0.501545 0.750000 0.078150 7.1526 5.3773 3.6153 1 1 1 !** 9 0.237347 0.750000 0.028146 3.3851 5.3773 1.3015 1 1 1 !** 10 0.764401 0.750000 0.028153 10.9042 5.3773 1.2971 1 1 1 !** 11 0.696144 0.250000 0.739302 9.9078 1.7924 34.2369 1 1 1 !** 12 0.407568 0.250000 0.769906 5.7899 1.7924 35.6571 1 1 1 !** 13 0.730620 0.750000 0.798658 10.3977 5.3773 36.9859 1 1 1 !** 14 0.262599 0.750000 0.802369 3.7207 5.3773 37.1621 1 1 1 !** 15 -0.006280 0.750000 0.851728 -0.1167 5.3773 39.4507 1 1 1 !** 16 0.507830 0.750000 0.865984 7.2172 5.3773 40.1063 1 1 1 !** 17 -0.000821 0.250000 0.909173 -0.0406 1.7924 42.1114 1 1 1 !** 18 0.498455 0.250000 0.921850 7.0817 1.7924 42.6940 1 1 1 !** 19 0.762653 0.250000 0.971854 10.8492 1.7924 45.0078 1 1 1 !** 20 0.235599 0.250000 0.971847 3.3302 1.7924 45.0122 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2661412701 -0.0000000000 -0.0090590107 b_vector -0.0000000000 7.1697486129 -0.0000000000 c_vector -0.0318138313 0.0000000000 46.3183539478 -- stress tensor obtained from iteration_unit_cell 86 -- -0.0000034597 -0.0000000000 -0.0000035160 -0.0000000000 0.0000121326 0.0000000000 -0.0000035160 0.0000000000 -0.0000036599 -- current cps and pos -- 4.3265599159 5.3773114596 12.0723711715 0.3038560779 0.7500000000 0.2606984657 8.4443991982 5.3773114596 10.6522173042 0.5924320540 0.7500000000 0.2300941904 3.8366021228 1.7924371532 9.3234063021 0.2693796116 0.2500000000 0.2013423583 10.5135779653 1.7924371532 9.1472437707 0.7374008958 0.2500000000 0.1976305959 0.0848673391 1.7924371532 6.8676421187 0.0062795136 0.2500000000 0.1482716552 7.0171096380 1.7924371532 6.2029488529 0.4921704526 0.2500000000 0.1340161491 0.0088264032 5.3773114596 4.2069668759 0.0008212431 0.7500000000 0.0908273709 7.1526197298 5.3773114596 3.6152564249 0.5015445914 0.7500000000 0.0781504439 3.3851253795 5.3773114596 1.3015196620 0.2373466478 0.7500000000 0.0281458575 10.9041610373 5.3773114596 1.2970581059 0.7644012823 0.7500000000 0.0281526158 9.9077675228 1.7924371532 34.2369237656 0.6961439221 0.2500000000 0.7393015343 5.7899282405 1.7924371532 35.6570776329 0.4075679460 0.2500000000 0.7699058096 10.3977253159 5.3773114596 36.9858886350 0.7306203884 0.7500000000 0.7986576417 3.7207494734 5.3773114596 37.1620511664 0.2625991042 0.7500000000 0.8023694041 -0.1166811704 5.3773114596 39.4507118291 -0.0062795136 0.7500000000 0.8517283448 7.2172178007 5.3773114596 40.1063460842 0.5078295474 0.7500000000 0.8659838509 -0.0406402345 1.7924371532 42.1113870719 -0.0008212431 0.2500000000 0.9091726291 7.0817077089 1.7924371532 42.6940385122 0.4984554086 0.2500000000 0.9218495561 10.8492020593 1.7924371532 45.0077752751 0.7626533522 0.2500000000 0.9718541425 3.3301664015 1.7924371532 45.0122368312 0.2355987177 0.2500000000 0.9718473842 -- max. stress : 0.0000121326 -- -- force acting on the unit cell -- a_vector -0.0000493245 -0.0000000000 -0.0000501264 b_vector 0.0000000000 0.0000869873 0.0000000000 c_vector -0.0001627445 0.0000000000 -0.0001694099 !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0006203338 -0.0000000000 0.0006875691 b_vector -0.0000000000 -0.0007493711 0.0000000000 c_vector 0.0022309620 0.0000000000 -0.0056790984 max: 0.0056790984 -- new lattice -- a_vector 14.2667616039 -0.0000000000 -0.0083714416 b_vector -0.0000000000 7.1689992417 -0.0000000000 c_vector -0.0295828693 0.0000000000 46.3126748495 -- new cps and pos -- 4.3273300165 5.3767494313 12.0710995613 0.3038560779 0.7500000000 0.2606984657 8.4452800352 5.3767494313 10.6513179147 0.5924320540 0.7500000000 0.2300941904 3.8372184153 1.7922498104 9.3224480761 0.2693796116 0.2500000000 0.2013423583 10.5144763064 1.7922498104 9.1466284211 0.7374008958 0.2500000000 0.1976305959 0.0852020229 1.7922498104 6.8668043870 0.0062795136 0.2500000000 0.1482716552 7.0177139329 1.7922498104 6.2025261632 0.4921704526 0.2500000000 0.1340161491 0.0090295450 5.3767494313 4.2064516230 0.0008212431 0.7500000000 0.0908273709 7.1531052055 5.3767494313 3.6151574474 0.5015445914 0.7500000000 0.0781504439 3.3853354059 5.3767494313 1.3015230111 0.2373466478 0.7500000000 0.0281458575 10.9046980286 5.3767494313 1.2974238031 0.7644012823 0.7500000000 0.0281526158 9.9098487181 1.7922498104 34.2332038465 0.6961439221 0.2500000000 0.7393015343 5.7918986993 1.7922498104 35.6529854932 0.4075679460 0.2500000000 0.7699058096 10.3999603193 5.3767494313 36.9818553317 0.7306203884 0.7500000000 0.7986576417 3.7227024282 5.3767494313 37.1576749867 0.2625991042 0.7500000000 0.8023694041 -0.1147848922 5.3767494313 39.4458704625 -0.0062795136 0.7500000000 0.8517283448 7.2194648016 5.3767494313 40.1017772446 0.5078295474 0.7500000000 0.8659838509 -0.0386124143 1.7922498104 42.1062232264 -0.0008212431 0.2500000000 0.9091726291 7.0840735290 1.7922498104 42.6891459604 0.4984554086 0.2500000000 0.9218495561 10.8518433286 1.7922498104 45.0027803967 0.7626533522 0.2500000000 0.9718541425 3.3324807059 1.7922498104 45.0068796047 0.2355987177 0.2500000000 0.9718473842 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4404 0.0000 0.0001 14.2668 -0.0000 -0.0296 0.0000 0.8764 0.0000 -0.0000 7.1690 0.0000 0.0003 -0.0000 0.1357 -0.0084 -0.0000 46.3127 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.26676 a2= 7.16900 a3= 46.31268 a.u. a = 90.00000 b = 90.07022 g = 90.00000 deg. axis angle 18.99603 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4404 0.0000 0.0001 14.2668 -0.0000 -0.0296 0.0000 0.8764 0.0000 -0.0000 7.1690 0.0000 0.0003 -0.0000 0.1357 -0.0084 -0.0000 46.3127 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.327330016 5.376749431 12.071099561 0.000000000 2 8.445280035 5.376749431 10.651317915 0.000000000 3 3.837218415 1.792249810 9.322448076 0.000000000 4 10.514476306 1.792249810 9.146628421 0.000000000 5 0.085202023 1.792249810 6.866804387 0.000000000 6 7.017713933 1.792249810 6.202526163 0.000000000 7 0.009029545 5.376749431 4.206451623 0.000000000 8 7.153105206 5.376749431 3.615157447 0.000000000 9 3.385335406 5.376749431 1.301523011 0.000000000 10 10.904698029 5.376749431 1.297423803 0.000000000 11 9.909848718 1.792249810 34.233203847 0.000000000 12 5.791898699 1.792249810 35.652985493 0.000000000 13 10.399960319 5.376749431 36.981855332 0.000000000 14 3.722702428 5.376749431 37.157674987 0.000000000 15 -0.114784892 5.376749431 39.445870462 0.000000000 16 7.219464802 5.376749431 40.101777245 0.000000000 17 -0.038612414 1.792249810 42.106223226 0.000000000 18 7.084073529 1.792249810 42.689145960 0.000000000 19 10.851843329 1.792249810 45.002780397 0.000000000 20 3.332480706 1.792249810 45.006879605 0.000000000 === Symmetrized internal coordinates === 1 0.303856078 0.750000000 0.260698466 2 0.592432054 0.750000000 0.230094190 3 0.269379612 0.250000000 0.201342358 4 0.737400896 0.250000000 0.197630596 5 0.006279514 0.250000000 0.148271655 6 0.492170453 0.250000000 0.134016149 7 0.000821243 0.750000000 0.090827371 8 0.501544591 0.750000000 0.078150444 9 0.237346648 0.750000000 0.028145857 10 0.764401282 0.750000000 0.028152616 11 0.696143922 0.250000000 0.739301534 12 0.407567946 0.250000000 0.769905810 13 0.730620388 0.750000000 0.798657642 14 0.262599104 0.750000000 0.802369404 15 -0.006279514 0.750000000 0.851728345 16 0.507829547 0.750000000 0.865983851 17 -0.000821243 0.250000000 0.909172629 18 0.498455409 0.250000000 0.921849556 19 0.762653352 0.250000000 0.971854143 20 0.235598718 0.250000000 0.971847384 === Lattice parameters === a ,b ,c = 14.26676406 7.16899924 46.31268430 Bohr alpha,beta,gamma = 90.00000000 90.07021845 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 3.5845 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 3.5845 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 -0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 59 KNXP,KNYP,KNZP = 19 10 59 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 59 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5135 40969 40969 !pwBS kgp_reduced = 40969 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40969 !kgp = 40969 !kgp_reduced = 40969 !|| ista_kngp, iend_kngp = 1, 2049, mp_kngp = 2049, kngp = 40969 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 628 n_rGpv = 19 10 59 mmdim = 38 20 118 !pwBS: g_list size = 38 20 118 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 104169152 112522496 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 72105088 72105216 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1101 -0.3287 0.0678 -0.2500 -0.3750 0.5000 0.5000 2 -0.1101 -0.1096 0.0678 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5145 5145 6425 !# JJT(=sum(iba)) = 10243 MEAN GRV = 3.99968697 !# pwbs kg_gamma = 0 ! iba( 1) = 5098, nbase( 5098, 1) = 6425 ! iba( 2) = 5145, nbase( 5145, 2) = 5803 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2049, mp_kgpm = 2049, kgpm = 40969 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5098 <> !|| ik = 2 iba( 2) = 5145 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002015701120 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2015701120D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40969 newldg = 13581 Ewald sum = 0.218887584827D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 16 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.87100 1 1 2 8 m_XC_cal_potential 0.08700 4 2 3 15 m_ES_Vnonlocal_W 0.04100 8 3 4 11 betar_dot_Psi 0.03700 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03000 42 5 6 2 m_PP_vanderbilt_type 0.01700 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 16 evolve_WFs_in_subspace 0.01400 2 8 9 4 m_PP_local_part 0.01000 1 9 10 12 energy_eigen_values 0.01000 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00400 4 12 13 25 m_CD_mix_pulay 0.00200 1 13 14 23 m_CD_hardpart 0.00100 1 14 15 28 m_Force_term_Elocal_and_Epc 0.00100 1 15 16 30 m_CD_wd_chgq 0.00100 1 16 <> ---- iteration(total, unitcell, ionic, elelctronic) = 3555 87 1 1 ---- TOTAL ENERGY FOR 3555 -TH ITER= -47.983545065193 edel = 0.306214D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.603249089806 HA= 222.585577009459 XC= -21.943857571097 LO= -536.934758928338 NL= 17.818660508382 EW= 218.887584826595 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 978, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 3555) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.31 6 1 2 17 decide_correction_vector 0.05600 21.54 6 2 3 15 m_ES_Vnonlocal_W 0.04200 16.15 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04000 15.38 54 4 5 20 prepare_Hloc_phi 0.03900 15.00 6 5 6 11 betar_dot_Psi 0.03100 11.92 10 6 7 8 m_XC_cal_potential 0.02300 8.85 2 7 8 16 evolve_WFs_in_subspace 0.01200 4.62 2 8 9 22 m_CD_softpart 0.00800 3.08 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.69 6 10 Total cputime of ( 3555 )-th iteration 0.26000 / 770.627 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3556 87 1 2 ---- TOTAL ENERGY FOR 3556 -TH ITER= -75.797877237603 edel = -0.278143D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.756550985830 HA= 317.369313990066 XC= -24.261179281064 LO= -641.273562935258 NL= 20.723415176229 EW= 218.887584826595 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 73, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3557 87 1 3 ---- TOTAL ENERGY FOR 3557 -TH ITER= -77.707207217163 edel = -0.190933D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.694717979768 HA= 312.694049295027 XC= -24.395063764624 LO= -636.259824320295 NL= 19.671328766366 EW= 218.887584826595 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3558 87 1 4 ---- TOTAL ENERGY FOR 3558 -TH ITER= -78.191612151326 edel = -0.484405D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.224363832731 HA= 308.766617359383 XC= -24.281833176512 LO= -631.705017051427 NL= 18.916672057905 EW= 218.887584826595 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3559 87 1 5 ---- TOTAL ENERGY FOR 3559 -TH ITER= -78.448515829792 edel = -0.256904D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.351758498134 HA= 304.297120084647 XC= -23.970290169602 LO= -625.683648625467 NL= 17.668959555901 EW= 218.887584826595 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3560 87 1 6 ---- TOTAL ENERGY FOR 3560 -TH ITER= -78.478047906311 edel = -0.295321D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.339810021399 HA= 303.575763028904 XC= -23.963864454451 LO= -624.926243611474 NL= 17.608902282716 EW= 218.887584826595 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3561 87 1 7 ---- TOTAL ENERGY FOR 3561 -TH ITER= -78.508927176018 edel = -0.308793D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.322562018537 HA= 302.428607260539 XC= -23.956816943260 LO= -623.677130520665 NL= 17.486266182237 EW= 218.887584826595 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3562 87 1 8 ---- TOTAL ENERGY FOR 3562 -TH ITER= -78.524580362029 edel = -0.156532D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.287915440830 HA= 301.776207665194 XC= -23.943968686748 LO= -622.985581940146 NL= 17.453262332246 EW= 218.887584826595 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 226, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3563 87 1 9 ---- TOTAL ENERGY FOR 3563 -TH ITER= -78.575737879977 edel = -0.511575D-01 : SOLVER = SUBMAT + RMM3 KI= 30.202115929793 HA= 298.645975691554 XC= -23.912219274978 LO= -619.836023576226 NL= 17.436828523285 EW= 218.887584826595 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 849, (node 0) = 0 << CPU Time Consumption -- TOP 8 Subroutines ( 3563) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.00 8 1 2 11 betar_dot_Psi 0.03100 19.37 10 2 3 13 m_ES_WF_in_Rspace(1) 0.03000 18.75 36 3 4 8 m_XC_cal_potential 0.02300 14.37 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.75 2 5 6 22 m_CD_softpart 0.00700 4.38 1 6 7 12 energy_eigen_values 0.00500 3.12 2 7 8 10 modified_gram_schmidt 0.00200 1.25 2 8 Total cputime of ( 3563 )-th iteration 0.16000 / 772.607 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3564 87 1 10 ---- TOTAL ENERGY FOR 3564 -TH ITER= -78.587208016152 edel = -0.114701D-01 : SOLVER = SUBMAT + RMM3 KI= 30.162149714352 HA= 297.396190609802 XC= -23.897718647446 LO= -618.557917056073 NL= 17.422502536618 EW= 218.887584826595 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3565 87 1 11 ---- TOTAL ENERGY FOR 3565 -TH ITER= -78.585246910039 edel = 0.196111D-02 : SOLVER = SUBMAT + RMM3 KI= 30.175429780165 HA= 298.018289309514 XC= -23.901833891832 LO= -619.192894277149 NL= 17.428177342668 EW= 218.887584826595 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1955, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3566 87 1 12 ---- TOTAL ENERGY FOR 3566 -TH ITER= -78.588981569648 edel = -0.373466D-02 : SOLVER = SUBMAT + RMM3 KI= 30.162205253057 HA= 297.393470850233 XC= -23.895914957349 LO= -618.557644945207 NL= 17.421317403023 EW= 218.887584826595 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3283, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 3566) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 24.55 8 1 2 11 betar_dot_Psi 0.03100 18.56 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02600 15.57 36 3 4 8 m_XC_cal_potential 0.02300 13.77 2 4 5 16 evolve_WFs_in_subspace 0.01300 7.78 2 5 6 10 modified_gram_schmidt 0.00900 5.39 2 6 7 22 m_CD_softpart 0.00700 4.19 1 7 8 12 energy_eigen_values 0.00400 2.40 2 8 9 23 m_CD_hardpart 0.00100 0.60 1 9 10 25 m_CD_mix_pulay 0.00100 0.60 1 10 Total cputime of ( 3566 )-th iteration 0.16700 / 773.094 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3567 87 1 13 ---- TOTAL ENERGY FOR 3567 -TH ITER= -78.599663970833 edel = -0.106824D-01 : SOLVER = SUBMAT + RMM3 KI= 30.127652979428 HA= 296.049731491493 XC= -23.882696670853 LO= -617.190566259933 NL= 17.408629662438 EW= 218.887584826595 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4481, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 3567) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04200 26.25 8 1 2 11 betar_dot_Psi 0.03000 18.75 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 16.88 36 3 4 8 m_XC_cal_potential 0.02400 15.00 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.12 2 5 6 22 m_CD_softpart 0.00700 4.38 1 6 7 12 energy_eigen_values 0.00500 3.12 2 7 8 10 modified_gram_schmidt 0.00200 1.25 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 3567 )-th iteration 0.16000 / 773.254 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3568 87 1 14 ---- TOTAL ENERGY FOR 3568 -TH ITER= -78.603878589962 edel = -0.421462D-02 : SOLVER = SUBMAT + RMM3 KI= 30.092920922133 HA= 294.615200149361 XC= -23.868156034074 LO= -615.722983168682 NL= 17.391554714705 EW= 218.887584826595 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4128, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3569 87 1 15 ---- TOTAL ENERGY FOR 3569 -TH ITER= -78.603464420641 edel = 0.414169D-03 : SOLVER = SUBMAT + RMM3 KI= 30.052119440743 HA= 293.689740530580 XC= -23.853158131750 LO= -614.745949390991 NL= 17.366198304183 EW= 218.887584826595 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2893, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3570 87 1 16 ---- TOTAL ENERGY FOR 3570 -TH ITER= -78.604027464143 edel = -0.563044D-03 : SOLVER = SUBMAT + RMM3 KI= 30.054255855837 HA= 293.900769311096 XC= -23.854322425114 LO= -614.966398176495 NL= 17.374083143939 EW= 218.887584826595 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 606, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3571 87 1 17 ---- TOTAL ENERGY FOR 3571 -TH ITER= -78.604808365012 edel = -0.780901D-03 : SOLVER = SUBMAT + RMM3 KI= 30.065433732479 HA= 294.484056257004 XC= -23.858894443613 LO= -615.561135911895 NL= 17.378147174418 EW= 218.887584826595 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3572 87 1 18 ---- TOTAL ENERGY FOR 3572 -TH ITER= -78.604629493870 edel = 0.178871D-03 : SOLVER = SUBMAT + RMM3 KI= 30.069262097966 HA= 294.698344424913 XC= -23.860349478602 LO= -615.779765902275 NL= 17.380294537534 EW= 218.887584826595 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3573 87 1 19 ---- TOTAL ENERGY FOR 3573 -TH ITER= -78.604837465105 edel = -0.207971D-03 : SOLVER = SUBMAT + RMM3 KI= 30.062909437188 HA= 294.507522432225 XC= -23.857765650725 LO= -615.582231020443 NL= 17.377142510057 EW= 218.887584826595 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3574 87 1 20 ---- TOTAL ENERGY FOR 3574 -TH ITER= -78.604873283578 edel = -0.358185D-04 : SOLVER = SUBMAT + RMM3 KI= 30.061083320352 HA= 294.429223278748 XC= -23.857037814713 LO= -615.502186178808 NL= 17.376459284248 EW= 218.887584826595 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3575 87 1 21 ---- TOTAL ENERGY FOR 3575 -TH ITER= -78.604881991624 edel = -0.870805D-05 : SOLVER = SUBMAT + RMM3 KI= 30.060385654160 HA= 294.388356071795 XC= -23.856748870548 LO= -615.460531216154 NL= 17.376071542528 EW= 218.887584826595 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3576 87 1 22 ---- TOTAL ENERGY FOR 3576 -TH ITER= -78.604884268725 edel = -0.227710D-05 : SOLVER = SUBMAT + RMM3 KI= 30.059799161826 HA= 294.352431768390 XC= -23.856501648921 LO= -615.424092503367 NL= 17.375894126754 EW= 218.887584826595 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3577 87 1 23 ---- TOTAL ENERGY FOR 3577 -TH ITER= -78.604884220838 edel = 0.478863D-07 : SOLVER = SUBMAT + RMM3 KI= 30.059339331532 HA= 294.337629852098 XC= -23.856323975302 LO= -615.408756109784 NL= 17.375641854023 EW= 218.887584826595 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3578 87 1 24 ---- TOTAL ENERGY FOR 3578 -TH ITER= -78.604884864482 edel = -0.643643D-06 : SOLVER = SUBMAT + RMM3 KI= 30.059585682298 HA= 294.344276505208 XC= -23.856423860112 LO= -615.415684685230 NL= 17.375776666759 EW= 218.887584826595 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3579 87 1 25 ---- TOTAL ENERGY FOR 3579 -TH ITER= -78.604885141269 edel = -0.276787D-06 : SOLVER = SUBMAT + RMM3 KI= 30.059566456527 HA= 294.346833699885 XC= -23.856414258100 LO= -615.418231773248 NL= 17.375775907072 EW= 218.887584826595 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 3579) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04200 25.00 8 1 2 11 betar_dot_Psi 0.03200 19.05 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 16.07 36 3 4 8 m_XC_cal_potential 0.02300 13.69 2 4 5 16 evolve_WFs_in_subspace 0.01300 7.74 2 5 6 10 modified_gram_schmidt 0.00900 5.36 2 6 7 22 m_CD_softpart 0.00700 4.17 1 7 8 12 energy_eigen_values 0.00500 2.98 2 8 9 25 m_CD_mix_pulay 0.00200 1.19 1 9 10 23 m_CD_hardpart 0.00100 0.60 1 10 Total cputime of ( 3579 )-th iteration 0.16800 / 775.193 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3580 87 1 26 ---- TOTAL ENERGY FOR 3580 -TH ITER= -78.604885411963 edel = -0.270694D-06 : SOLVER = SUBMAT + RMM3 KI= 30.059744517903 HA= 294.356510129299 XC= -23.856479673879 LO= -615.428094908743 NL= 17.375849696863 EW= 218.887584826595 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 3580) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.47 8 1 2 11 betar_dot_Psi 0.03100 19.25 10 2 3 13 m_ES_WF_in_Rspace(1) 0.03000 18.63 36 3 4 8 m_XC_cal_potential 0.02400 14.91 2 4 5 16 evolve_WFs_in_subspace 0.01200 7.45 2 5 6 22 m_CD_softpart 0.00700 4.35 1 6 7 12 energy_eigen_values 0.00600 3.73 2 7 8 10 modified_gram_schmidt 0.00200 1.24 2 8 9 25 m_CD_mix_pulay 0.00100 0.62 1 9 Total cputime of ( 3580 )-th iteration 0.16100 / 775.354 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3581 87 1 27 ---- TOTAL ENERGY FOR 3581 -TH ITER= -78.604885444008 edel = -0.320452D-07 : SOLVER = SUBMAT + RMM3 KI= 30.059709862036 HA= 294.355194346325 XC= -23.856464273476 LO= -615.426737058155 NL= 17.375826852667 EW= 218.887584826595 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3582 87 1 28 ---- TOTAL ENERGY FOR 3582 -TH ITER= -78.604885460053 edel = -0.160450D-07 : SOLVER = SUBMAT + RMM3 KI= 30.059786932487 HA= 294.359192301301 XC= -23.856493716870 LO= -615.430811981430 NL= 17.375856177865 EW= 218.887584826595 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3583 87 1 29 ---- TOTAL ENERGY FOR 3583 -TH ITER= -78.604885480524 edel = -0.204704D-07 : SOLVER = SUBMAT + RMM3 KI= 30.059761369698 HA= 294.358412894162 XC= -23.856483332600 LO= -615.430000517631 NL= 17.375839279253 EW= 218.887584826595 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3584 87 1 30 ---- TOTAL ENERGY FOR 3584 -TH ITER= -78.604885493806 edel = -0.132826D-07 : SOLVER = SUBMAT + RMM3 KI= 30.059718538363 HA= 294.356652146169 XC= -23.856466465013 LO= -615.428196338040 NL= 17.375821798120 EW= 218.887584826595 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3585 87 1 31 ---- TOTAL ENERGY FOR 3585 -TH ITER= -78.604885500011 edel = -0.620446D-08 : SOLVER = SUBMAT + RMM3 KI= 30.059719515048 HA= 294.356615523588 XC= -23.856466784461 LO= -615.428160898484 NL= 17.375822317703 EW= 218.887584826595 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3586 87 1 32 ---- TOTAL ENERGY FOR 3586 -TH ITER= -78.604885502450 edel = -0.243914D-08 : SOLVER = SUBMAT + RMM3 KI= 30.059724535758 HA= 294.356812072789 XC= -23.856468857001 LO= -615.428360972624 NL= 17.375822892034 EW= 218.887584826595 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3587 87 1 33 ---- TOTAL ENERGY FOR 3587 -TH ITER= -78.604885503052 edel = -0.601986D-09 : SOLVER = SUBMAT + RMM3 KI= 30.059734290241 HA= 294.357230330012 XC= -23.856472357276 LO= -615.428788383706 NL= 17.375825791082 EW= 218.887584826595 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.6020D-09 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 3587 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.327330 5.376749 12.071100 -0.000247 0.000000 0.001006 0.001036 !forc 2 11 9.909849 1.792250 34.233204 0.000247 0.000000 -0.001006 0.001036 !forc 3 2 8.445280 5.376749 10.651318 -0.000311 0.000000 0.000707 0.000772 !forc 4 12 5.791899 1.792250 35.652985 0.000311 0.000000 -0.000707 0.000772 !forc 5 3 3.837218 1.792250 9.322448 -0.000153 0.000000 0.000664 0.000681 !forc 6 13 10.399960 5.376749 36.981855 0.000153 0.000000 -0.000664 0.000681 !forc 7 4 10.514476 1.792250 9.146628 -0.000095 0.000000 0.000554 0.000562 !forc 8 14 3.722702 5.376749 37.157675 0.000095 0.000000 -0.000554 0.000562 !forc 9 5 0.085202 1.792250 6.866804 0.000006 0.000000 0.000553 0.000553 !forc 10 15 -0.114785 5.376749 39.445870 -0.000006 0.000000 -0.000553 0.000553 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 40969 newldg = 13581 Ewald sum = 0.218704256814D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 3587) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04200 20.19 8 1 2 11 betar_dot_Psi 0.03800 18.27 12 2 3 8 m_XC_cal_potential 0.03600 17.31 3 3 4 13 m_ES_WF_in_Rspace(1) 0.03400 16.35 42 4 5 26 m_Force_term_drv_of_flmt 0.01600 7.69 1 5 6 16 evolve_WFs_in_subspace 0.01200 5.77 2 6 7 12 energy_eigen_values 0.01100 5.29 4 7 8 22 m_CD_softpart 0.00700 3.37 1 8 9 10 modified_gram_schmidt 0.00400 1.92 4 9 10 25 m_CD_mix_pulay 0.00100 0.48 1 10 Total cputime of ( 3587 )-th iteration 0.20800 / 776.529 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3588 87 2 1 ---- TOTAL ENERGY FOR 3588 -TH ITER= -78.604906813449 edel = -0.213104D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.056455497354 HA= 294.177032639445 XC= -23.855137104412 LO= -615.062223175286 NL= 17.374708515829 EW= 218.704256813621 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 3588) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.39 6 1 2 17 decide_correction_vector 0.05600 21.62 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 16.99 54 3 4 15 m_ES_Vnonlocal_W 0.04200 16.22 8 4 5 20 prepare_Hloc_phi 0.04000 15.44 6 5 6 11 betar_dot_Psi 0.03000 11.58 10 6 7 8 m_XC_cal_potential 0.02400 9.27 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.02 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00800 3.09 6 9 10 22 m_CD_softpart 0.00800 3.09 1 10 Total cputime of ( 3588 )-th iteration 0.25900 / 776.788 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3589 87 2 2 ---- TOTAL ENERGY FOR 3589 -TH ITER= -78.604906907129 edel = -0.936798D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.056360331674 HA= 294.167883612543 XC= -23.855105764122 LO= -615.053151369512 NL= 17.374849468667 EW= 218.704256813621 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3590 87 2 3 ---- TOTAL ENERGY FOR 3590 -TH ITER= -78.604906968850 edel = -0.617211D-07 : SOLVER = SUBMAT + RMM3 KI= 30.056416742018 HA= 294.169368883650 XC= -23.855128540755 LO= -615.054720329862 NL= 17.374899462478 EW= 218.704256813621 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 3590) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04200 26.42 8 1 2 11 betar_dot_Psi 0.03200 20.13 10 2 3 13 m_ES_WF_in_Rspace(1) 0.03000 18.87 36 3 4 8 m_XC_cal_potential 0.02200 13.84 2 4 5 16 evolve_WFs_in_subspace 0.01200 7.55 2 5 6 22 m_CD_softpart 0.00700 4.40 1 6 7 12 energy_eigen_values 0.00600 3.77 2 7 8 10 modified_gram_schmidt 0.00200 1.26 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 3590 )-th iteration 0.15900 / 777.209 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3591 87 2 4 ---- TOTAL ENERGY FOR 3591 -TH ITER= -78.604907024493 edel = -0.556425D-07 : SOLVER = SUBMAT + RMM3 KI= 30.056466098089 HA= 294.171584425062 XC= -23.855145228262 LO= -615.056992426067 NL= 17.374923293066 EW= 218.704256813621 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3592 87 2 5 ---- TOTAL ENERGY FOR 3592 -TH ITER= -78.604907051680 edel = -0.271871D-07 : SOLVER = SUBMAT + RMM3 KI= 30.056543081317 HA= 294.175792137160 XC= -23.855173112995 LO= -615.061308411266 NL= 17.374982440483 EW= 218.704256813621 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3593 87 2 6 ---- TOTAL ENERGY FOR 3593 -TH ITER= -78.604907053453 edel = -0.177290D-08 : SOLVER = SUBMAT + RMM3 KI= 30.056540943465 HA= 294.175713742725 XC= -23.855171566356 LO= -615.061229192439 NL= 17.374982205531 EW= 218.704256813621 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1773D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.962974141260D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 3593 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.326466 5.376749 12.074622 -0.000249 0.000000 0.000930 0.000963 !forc 2 11 9.910713 1.792250 34.229681 0.000249 0.000000 -0.000930 0.000963 !forc 3 2 8.444190 5.376749 10.653791 -0.000265 0.000000 0.000656 0.000707 !forc 4 12 5.792989 1.792250 35.650512 0.000265 0.000000 -0.000656 0.000707 !forc 5 3 3.836682 1.792250 9.324771 -0.000087 0.000000 0.000685 0.000690 !forc 6 13 10.400496 5.376749 36.979532 0.000087 0.000000 -0.000685 0.000690 !forc 7 4 10.514143 1.792250 9.148569 -0.000143 0.000000 0.000563 0.000581 !forc 8 14 3.723036 5.376749 37.155735 0.000143 0.000000 -0.000563 0.000581 !forc 9 6 7.017512 1.792250 6.204295 -0.000075 0.000000 0.000473 0.000479 !forc 10 16 7.219666 5.376749 40.100009 0.000075 0.000000 -0.000473 0.000479 STRESS TENSOR KI 0.0041967422 0.0000000000 0.0000058560 0.0000000000 0.0042274056 0.0000000000 0.0000058560 0.0000000000 0.0042665456 STRESS TENSOR G1 -0.0004166886 -0.0000000000 -0.0000044438 -0.0000000000 -0.0004150678 -0.0000000000 -0.0000044438 -0.0000000000 -0.0004262443 STRESS TENSOR G2 0.0002953446 0.0000000000 0.0000029529 0.0000000000 0.0002952813 0.0000000000 0.0000029529 0.0000000000 0.0003010692 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014215809 -0.0000000000 0.0000000000 -0.0000000000 -0.0014215809 -0.0000000000 0.0000000000 -0.0000000000 -0.0014215809 STRESS TENSOR XC -0.0015429249 -0.0000000000 -0.0000014909 -0.0000000000 -0.0015413674 -0.0000000000 -0.0000014909 -0.0000000000 -0.0015467560 STRESS TENSOR LO -0.1254168292 -0.0000000000 0.0008555924 -0.0000000000 -0.1273838008 0.0000000000 0.0008555924 0.0000000000 0.1210617341 STRESS TENSOR HA 0.0605909382 0.0000000000 -0.0002472468 0.0000000000 0.0614100650 0.0000000000 -0.0002472468 0.0000000000 -0.0598964315 STRESS TENSOR NL 0.0051427034 0.0000000000 -0.0000532310 0.0000000000 0.0051489091 0.0000000000 -0.0000532310 0.0000000000 0.0051162300 STRESS TENSOR EW 0.0570257465 0.0000000000 -0.0005629780 0.0000000000 0.0581509583 0.0000000000 -0.0005629780 0.0000000000 -0.0690052461 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000036238 0.0000000000 -0.0000034984 0.0000000000 0.0000121697 0.0000000000 -0.0000034984 0.0000000000 -0.0000039239 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000036238 0.0000000000 -0.0000034984 0.0000000000 0.0000121697 0.0000000000 -0.0000034984 0.0000000000 -0.0000039239 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.32646555 5.37674943 12.07462219 0.3037956 0.7500000 0.2607745 !ion 2 8.44419019 5.37674943 10.65379094 0.5923558 0.7500000 0.2301476 !ion 3 3.83668248 1.79224981 9.32477123 0.2693422 0.2500000 0.2013925 !ion 4 10.51414272 1.79224981 9.14856861 0.7373776 0.2500000 0.1976725 !ion 5 0.08522237 1.79224981 6.86873839 0.0062810 0.2500000 0.1483134 !ion 6 7.01751228 1.79224981 6.20429452 0.4921564 0.2500000 0.1340543 !ion 7 0.00875276 5.37674943 4.20723398 0.0008019 0.7500000 0.0908443 !ion 8 7.15285384 5.37674943 3.61580018 0.5015270 0.7500000 0.0781643 !ion 9 3.38552631 5.37674943 1.30208543 0.2373601 0.7500000 0.0281580 !ion 10 10.90475873 5.37674943 1.29802755 0.7644056 0.7500000 0.0281657 !ion 11 9.91071318 1.79224981 34.22968122 0.6962044 0.2500000 0.7392255 !ion 12 5.79298854 1.79224981 35.65051246 0.4076442 0.2500000 0.7698524 !ion 13 10.40049625 5.37674943 36.97953217 0.7306578 0.7500000 0.7986075 !ion 14 3.72303602 5.37674943 37.15573480 0.2626224 0.7500000 0.8023275 !ion 15 -0.11480524 5.37674943 39.44393646 -0.0062810 0.7500000 0.8516866 !ion 16 7.21966645 5.37674943 40.10000889 0.5078436 0.7500000 0.8659457 !ion 17 -0.03833563 1.79224981 42.10544087 -0.0008019 0.2500000 0.9091557 !ion 18 7.08432490 1.79224981 42.68850323 0.4984730 0.2500000 0.9218357 !ion 19 10.85165242 1.79224981 45.00221798 0.7626399 0.2500000 0.9718420 !ion 20 3.33242000 1.79224981 45.00627586 0.2355944 0.2500000 0.9718343 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05428014 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.004243 0.015191 0.022077 0.069355 0.080607 0.097248 ik = 2 0.028061 0.041092 0.047717 0.097744 0.099310 0.128988 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 10 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07400 3 1 2 15 m_ES_Vnonlocal_W 0.04000 8 2 3 11 betar_dot_Psi 0.03200 10 3 4 13 m_ES_WF_in_Rspace(1) 0.03000 36 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01400 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00600 2 8 9 10 modified_gram_schmidt 0.00200 2 9 10 30 m_CD_wd_chgq 0.00100 1 10 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303796 0.750000 0.260775 4.3265 5.3767 12.0746 1 1 1 !** 2 0.592356 0.750000 0.230148 8.4442 5.3767 10.6538 1 1 1 !** 3 0.269342 0.250000 0.201393 3.8367 1.7922 9.3248 1 1 1 !** 4 0.737378 0.250000 0.197672 10.5141 1.7922 9.1486 1 1 1 !** 5 0.006281 0.250000 0.148313 0.0852 1.7922 6.8687 1 1 1 !** 6 0.492156 0.250000 0.134054 7.0175 1.7922 6.2043 1 1 1 !** 7 0.000802 0.750000 0.090844 0.0088 5.3767 4.2072 1 1 1 !** 8 0.501527 0.750000 0.078164 7.1529 5.3767 3.6158 1 1 1 !** 9 0.237360 0.750000 0.028158 3.3855 5.3767 1.3021 1 1 1 !** 10 0.764406 0.750000 0.028166 10.9048 5.3767 1.2980 1 1 1 !** 11 0.696204 0.250000 0.739225 9.9107 1.7922 34.2297 1 1 1 !** 12 0.407644 0.250000 0.769852 5.7930 1.7922 35.6505 1 1 1 !** 13 0.730658 0.750000 0.798607 10.4005 5.3767 36.9795 1 1 1 !** 14 0.262622 0.750000 0.802328 3.7230 5.3767 37.1557 1 1 1 !** 15 -0.006281 0.750000 0.851687 -0.1148 5.3767 39.4439 1 1 1 !** 16 0.507844 0.750000 0.865946 7.2197 5.3767 40.1000 1 1 1 !** 17 -0.000802 0.250000 0.909156 -0.0383 1.7922 42.1054 1 1 1 !** 18 0.498473 0.250000 0.921836 7.0843 1.7922 42.6885 1 1 1 !** 19 0.762640 0.250000 0.971842 10.8517 1.7922 45.0022 1 1 1 !** 20 0.235594 0.250000 0.971834 3.3324 1.7922 45.0063 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2667616039 -0.0000000000 -0.0083714416 b_vector -0.0000000000 7.1689992417 -0.0000000000 c_vector -0.0295828693 0.0000000000 46.3126748495 -- stress tensor obtained from iteration_unit_cell 87 -- -0.0000036238 0.0000000000 -0.0000034984 0.0000000000 0.0000121697 0.0000000000 -0.0000034984 0.0000000000 -0.0000039239 -- current cps and pos -- 4.3264655538 5.3767494313 12.0746221921 0.3037956428 0.7500000000 0.2607745167 8.4441901939 5.3767494313 10.6537909433 0.5923557745 0.7500000000 0.2301475751 3.8366824803 1.7922498104 9.3247712337 0.2693421503 0.2500000000 0.2013925140 10.5141427187 1.7922498104 9.1485686092 0.7373776005 0.2500000000 0.1976724850 0.0852223743 1.7922498104 6.8687383896 0.0062810267 0.2500000000 0.1483134151 7.0175122820 1.7922498104 6.2042945188 0.4921563974 0.2500000000 0.1340543296 0.0087527616 5.3767494313 4.2072339832 0.0008018775 0.7500000000 0.0908442604 7.1528538362 5.3767494313 3.6158001798 0.5015270010 0.7500000000 0.0781643189 3.3855263133 5.3767494313 1.3020854305 0.2373600542 0.7500000000 0.0281580038 10.9047587347 5.3767494313 1.2980275490 0.7644055644 0.7500000000 0.0281656529 9.9107131808 1.7922498104 34.2296812157 0.6962043572 0.2500000000 0.7392254833 5.7929885406 1.7922498104 35.6505124645 0.4076442255 0.2500000000 0.7698524249 10.4004962543 5.3767494313 36.9795321741 0.7306578497 0.7500000000 0.7986074860 3.7230360159 5.3767494313 37.1557347986 0.2626223995 0.7500000000 0.8023275150 -0.1148052436 5.3767494313 39.4439364599 -0.0062810267 0.7500000000 0.8516865849 7.2196664526 5.3767494313 40.1000088891 0.5078436026 0.7500000000 0.8659456704 -0.0383356309 1.7922498104 42.1054408663 -0.0008018775 0.2500000000 0.9091557396 7.0843248984 1.7922498104 42.6885032280 0.4984729990 0.2500000000 0.9218356811 10.8516524213 1.7922498104 45.0022179773 0.7626399458 0.2500000000 0.9718419962 3.3324199999 1.7922498104 45.0062758588 0.2355944356 0.2500000000 0.9718343471 -- max. stress : 0.0000121697 -- -- force acting on the unit cell -- a_vector -0.0000516712 -0.0000000000 -0.0000498782 b_vector 0.0000000000 0.0000872447 0.0000000000 c_vector -0.0001619138 0.0000000000 -0.0001816234 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0007572486 -0.0000000000 0.0008386658 b_vector -0.0000000000 -0.0009302836 0.0000000000 c_vector 0.0027213224 0.0000000000 -0.0066218194 max: 0.0066218194 -- new lattice -- a_vector 14.2675188525 -0.0000000000 -0.0075327758 b_vector -0.0000000000 7.1680689582 -0.0000000000 c_vector -0.0268615469 0.0000000000 46.3060530301 -- new cps and pos -- 4.3274052542 5.3760517186 12.0731501734 0.3037956428 0.7500000000 0.2607745167 8.4452650603 5.3760517186 10.6527637362 0.5923557745 0.7500000000 0.2301475751 3.8374344932 1.7920172395 9.3236635369 0.2693421503 0.2500000000 0.2013925140 10.5152390274 1.7920172395 9.1478780711 0.7373776005 0.2500000000 0.1976724850 0.0856307393 1.7920172395 6.8677615526 0.0062810267 0.2500000000 0.1483134151 7.0182497718 1.7920172395 6.2038195899 0.4921563974 0.2500000000 0.1340543296 0.0090005854 5.3760517186 4.2066331014 0.0008018775 0.7500000000 0.0908442604 7.1534463271 5.3760517186 3.6157032034 0.5015270010 0.7500000000 0.0781643189 3.3857826809 5.3760517186 1.3020980391 0.2373600542 0.7500000000 0.0281580038 10.9054142276 5.3760517186 1.2984821219 0.7644055644 0.7500000000 0.0281656529 9.9132520514 1.7920172395 34.2253700808 0.6962043572 0.2500000000 0.7392254833 5.7953922453 1.7920172395 35.6457565180 0.4076442255 0.2500000000 0.7698524249 10.4032228124 5.3760517186 36.9748567173 0.7306578497 0.7500000000 0.7986074860 3.7254182781 5.3760517186 37.1506421831 0.2626223995 0.7500000000 0.8023275150 -0.1124922862 5.3760517186 39.4382914775 -0.0062810267 0.7500000000 0.8516865849 7.2224075338 5.3760517186 40.0947006643 0.5078436026 0.7500000000 0.8659456704 -0.0358621323 1.7920172395 42.0994199286 -0.0008018775 0.2500000000 0.9091557396 7.0872109785 1.7920172395 42.6828170509 0.4984729990 0.2500000000 0.9218356811 10.8548746247 1.7920172395 44.9964222151 0.7626399458 0.2500000000 0.9718419962 3.3352430780 1.7920172395 45.0000381323 0.2355944356 0.2500000000 0.9718343471 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4404 0.0000 0.0001 14.2675 -0.0000 -0.0269 0.0000 0.8766 0.0000 -0.0000 7.1681 0.0000 0.0003 -0.0000 0.1357 -0.0075 -0.0000 46.3061 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.26752 a2= 7.16807 a3= 46.30606 a.u. a = 90.00000 b = 90.06349 g = 90.00000 deg. axis angle 19.00120 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4404 0.0000 0.0001 14.2675 -0.0000 -0.0269 0.0000 0.8766 0.0000 -0.0000 7.1681 0.0000 0.0003 -0.0000 0.1357 -0.0075 -0.0000 46.3061 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.327405254 5.376051719 12.073150173 0.000000000 2 8.445265060 5.376051719 10.652763736 0.000000000 3 3.837434493 1.792017240 9.323663537 0.000000000 4 10.515239027 1.792017240 9.147878071 0.000000000 5 0.085630739 1.792017240 6.867761553 0.000000000 6 7.018249772 1.792017240 6.203819590 0.000000000 7 0.009000585 5.376051719 4.206633101 0.000000000 8 7.153446327 5.376051719 3.615703203 0.000000000 9 3.385782681 5.376051719 1.302098039 0.000000000 10 10.905414228 5.376051719 1.298482122 0.000000000 11 9.913252051 1.792017240 34.225370081 0.000000000 12 5.795392245 1.792017240 35.645756518 0.000000000 13 10.403222812 5.376051719 36.974856717 0.000000000 14 3.725418278 5.376051719 37.150642183 0.000000000 15 -0.112492286 5.376051719 39.438291477 0.000000000 16 7.222407534 5.376051719 40.094700664 0.000000000 17 -0.035862132 1.792017240 42.099419929 0.000000000 18 7.087210978 1.792017240 42.682817051 0.000000000 19 10.854874625 1.792017240 44.996422215 0.000000000 20 3.335243078 1.792017240 45.000038132 0.000000000 === Symmetrized internal coordinates === 1 0.303795643 0.750000000 0.260774517 2 0.592355775 0.750000000 0.230147575 3 0.269342150 0.250000000 0.201392514 4 0.737377600 0.250000000 0.197672485 5 0.006281027 0.250000000 0.148313415 6 0.492156397 0.250000000 0.134054330 7 0.000801878 0.750000000 0.090844260 8 0.501527001 0.750000000 0.078164319 9 0.237360054 0.750000000 0.028158004 10 0.764405564 0.750000000 0.028165653 11 0.696204357 0.250000000 0.739225483 12 0.407644225 0.250000000 0.769852425 13 0.730657850 0.750000000 0.798607486 14 0.262622400 0.750000000 0.802327515 15 -0.006281027 0.750000000 0.851686585 16 0.507843603 0.750000000 0.865945670 17 -0.000801878 0.250000000 0.909155740 18 0.498472999 0.250000000 0.921835681 19 0.762639946 0.250000000 0.971841996 20 0.235594436 0.250000000 0.971834347 === Lattice parameters === a ,b ,c = 14.26752084 7.16806896 46.30606082 Bohr alpha,beta,gamma = 90.00000000 90.06348681 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 3.5840 0.0000 1.0000 0.0000 0.5000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 3.5840 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 59 KNXP,KNYP,KNZP = 19 10 59 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 59 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5135 40957 40957 !pwBS kgp_reduced = 40957 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40957 !kgp = 40957 !kgp_reduced = 40957 !|| ista_kngp, iend_kngp = 1, 2048, mp_kngp = 2048, kngp = 40957 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 628 n_rGpv = 19 10 59 mmdim = 38 20 118 !pwBS: g_list size = 38 20 118 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 112556992 54269056 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 72082496 72086400 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1101 -0.3287 0.0678 -0.2500 -0.3750 0.5000 0.5000 2 -0.1101 -0.1096 0.0678 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5146 5146 6425 !# JJT(=sum(iba)) = 10244 MEAN GRV = 3.99997290 !# pwbs kg_gamma = 0 ! iba( 1) = 5098, nbase( 5098, 1) = 6425 ! iba( 2) = 5146, nbase( 5146, 2) = 5803 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2048, mp_kgpm = 2048, kgpm = 40957 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5098 <> !|| ik = 2 iba( 2) = 5146 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002016143856 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2016143856D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40957 newldg = 13581 Ewald sum = 0.218679242405D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 13 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.86800 1 1 2 8 m_XC_cal_potential 0.08600 4 2 3 15 m_ES_Vnonlocal_W 0.04000 8 3 4 11 betar_dot_Psi 0.03900 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03500 42 5 6 2 m_PP_vanderbilt_type 0.01700 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 16 evolve_WFs_in_subspace 0.01400 2 8 9 12 energy_eigen_values 0.01200 4 9 10 4 m_PP_local_part 0.01100 1 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00300 4 12 13 30 m_CD_wd_chgq 0.00100 1 13 <> ---- iteration(total, unitcell, ionic, elelctronic) = 3594 88 1 1 ---- TOTAL ENERGY FOR 3594 -TH ITER= -48.736079465531 edel = 0.298688D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.402421581825 HA= 226.954503276185 XC= -21.911230258627 LO= -541.126554127014 NL= 17.265537657140 EW= 218.679242404960 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 876, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 3594) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.39 6 1 2 17 decide_correction_vector 0.05400 20.85 6 2 3 15 m_ES_Vnonlocal_W 0.04300 16.60 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04000 15.44 54 4 5 20 prepare_Hloc_phi 0.03900 15.06 6 5 6 11 betar_dot_Psi 0.02900 11.20 10 6 7 8 m_XC_cal_potential 0.02400 9.27 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.41 2 8 9 22 m_CD_softpart 0.00800 3.09 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.70 6 10 Total cputime of ( 3594 )-th iteration 0.25900 / 779.020 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3595 88 1 2 ---- TOTAL ENERGY FOR 3595 -TH ITER= -76.002570294058 edel = -0.272665D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.772834729542 HA= 312.677234831216 XC= -24.240951230581 LO= -636.625245679476 NL= 20.734314650280 EW= 218.679242404960 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 20, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3596 88 1 3 ---- TOTAL ENERGY FOR 3596 -TH ITER= -77.794373598899 edel = -0.179180D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.686009948997 HA= 309.993123777945 XC= -24.380885687962 LO= -633.455717618223 NL= 19.683853575383 EW= 218.679242404960 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3597 88 1 4 ---- TOTAL ENERGY FOR 3597 -TH ITER= -78.196285158980 edel = -0.401912D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.239319210245 HA= 308.190809136498 XC= -24.282787612274 LO= -630.945514035364 NL= 18.922645736954 EW= 218.679242404960 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3598 88 1 5 ---- TOTAL ENERGY FOR 3598 -TH ITER= -78.428881691686 edel = -0.232597D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.331961609473 HA= 304.647963036529 XC= -23.961475596538 LO= -625.748641124083 NL= 17.622067977973 EW= 218.679242404960 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3599 88 1 6 ---- TOTAL ENERGY FOR 3599 -TH ITER= -78.458006815613 edel = -0.291251D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.362479326747 HA= 304.083887661844 XC= -23.970526153300 LO= -625.232918898578 NL= 17.619828842714 EW= 218.679242404960 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 3599) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.07000 25.55 6 1 2 17 decide_correction_vector 0.06000 21.90 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 15.69 54 3 4 15 m_ES_Vnonlocal_W 0.04300 15.69 8 4 5 20 prepare_Hloc_phi 0.03700 13.50 6 5 6 11 betar_dot_Psi 0.03000 10.95 10 6 7 8 m_XC_cal_potential 0.02400 8.76 2 7 8 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.38 6 8 9 16 evolve_WFs_in_subspace 0.01200 4.38 2 9 10 22 m_CD_softpart 0.00700 2.55 1 10 Total cputime of ( 3599 )-th iteration 0.27400 / 780.334 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3600 88 1 7 ---- TOTAL ENERGY FOR 3600 -TH ITER= -78.526688335816 edel = -0.686815D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.323591293162 HA= 301.477809208028 XC= -23.957850140625 LO= -622.546701406197 NL= 17.497220304855 EW= 218.679242404960 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 3600) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05900 22.69 6 1 2 17 decide_correction_vector 0.05600 21.54 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04500 17.31 54 3 4 15 m_ES_Vnonlocal_W 0.04100 15.77 8 4 5 20 prepare_Hloc_phi 0.03800 14.62 6 5 6 11 betar_dot_Psi 0.03100 11.92 10 6 7 8 m_XC_cal_potential 0.02300 8.85 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.00 2 8 9 22 m_CD_softpart 0.00800 3.08 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.69 6 10 Total cputime of ( 3600 )-th iteration 0.26000 / 780.594 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3601 88 1 8 ---- TOTAL ENERGY FOR 3601 -TH ITER= -78.545914492836 edel = -0.192262D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.255546839028 HA= 300.541741464428 XC= -23.933109440871 LO= -621.527240355897 NL= 17.437904595517 EW= 218.679242404960 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 314, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3602 88 1 9 ---- TOTAL ENERGY FOR 3602 -TH ITER= -78.581901630566 edel = -0.359871D-01 : SOLVER = SUBMAT + RMM3 KI= 30.178035722690 HA= 298.005284794588 XC= -23.902795924141 LO= -618.956808636793 NL= 17.415140008129 EW= 218.679242404960 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1295, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 3602) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.62 8 1 2 11 betar_dot_Psi 0.03200 20.00 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02400 15.00 36 3 4 8 m_XC_cal_potential 0.02300 14.37 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.75 2 5 6 22 m_CD_softpart 0.00700 4.38 1 6 7 12 energy_eigen_values 0.00400 2.50 2 7 8 10 modified_gram_schmidt 0.00200 1.25 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 3602 )-th iteration 0.16000 / 781.013 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3603 88 1 10 ---- TOTAL ENERGY FOR 3603 -TH ITER= -78.592371954944 edel = -0.104703D-01 : SOLVER = SUBMAT + RMM3 KI= 30.138549199817 HA= 296.745765649942 XC= -23.888427786515 LO= -617.668995520128 NL= 17.401494096980 EW= 218.679242404960 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 930, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3604 88 1 11 ---- TOTAL ENERGY FOR 3604 -TH ITER= -78.595296803155 edel = -0.292485D-02 : SOLVER = SUBMAT + RMM3 KI= 30.148398723882 HA= 296.657132857388 XC= -23.891411840842 LO= -617.602060451918 NL= 17.413401503374 EW= 218.679242404960 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2919, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3605 88 1 12 ---- TOTAL ENERGY FOR 3605 -TH ITER= -78.598250834262 edel = -0.295403D-02 : SOLVER = SUBMAT + RMM3 KI= 30.145873150687 HA= 295.865284383584 XC= -23.889818223939 LO= -616.816823433017 NL= 17.417990883462 EW= 218.679242404960 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3671, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3606 88 1 13 ---- TOTAL ENERGY FOR 3606 -TH ITER= -78.603093023677 edel = -0.484219D-02 : SOLVER = SUBMAT + RMM3 KI= 30.104107318610 HA= 295.010772439975 XC= -23.872937250775 LO= -615.925684780117 NL= 17.401406843669 EW= 218.679242404960 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4596, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3607 88 1 14 ---- TOTAL ENERGY FOR 3607 -TH ITER= -78.603613033118 edel = -0.520009D-03 : SOLVER = SUBMAT + RMM3 KI= 30.073680194271 HA= 294.413060565725 XC= -23.860476339056 LO= -615.292851997937 NL= 17.383732138920 EW= 218.679242404960 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2833, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3608 88 1 15 ---- TOTAL ENERGY FOR 3608 -TH ITER= -78.604488429024 edel = -0.875396D-03 : SOLVER = SUBMAT + RMM3 KI= 30.074853926949 HA= 294.553670639961 XC= -23.862273789447 LO= -615.428453425125 NL= 17.378471813678 EW= 218.679242404960 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2717, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3609 88 1 16 ---- TOTAL ENERGY FOR 3609 -TH ITER= -78.604388363105 edel = 0.100066D-03 : SOLVER = SUBMAT + RMM3 KI= 30.069442792067 HA= 294.446149179177 XC= -23.860272892141 LO= -615.314425213569 NL= 17.375475366402 EW= 218.679242404960 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 113, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3610 88 1 17 ---- TOTAL ENERGY FOR 3610 -TH ITER= -78.604729939146 edel = -0.341576D-03 : SOLVER = SUBMAT + RMM3 KI= 30.067761933899 HA= 294.448810703836 XC= -23.859912583292 LO= -615.317817628239 NL= 17.377185229690 EW= 218.679242404960 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3611 88 1 18 ---- TOTAL ENERGY FOR 3611 -TH ITER= -78.604872104023 edel = -0.142165D-03 : SOLVER = SUBMAT + RMM3 KI= 30.060979273187 HA= 294.247877357807 XC= -23.857164242778 LO= -615.111227570895 NL= 17.375420673696 EW= 218.679242404960 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3612 88 1 19 ---- TOTAL ENERGY FOR 3612 -TH ITER= -78.604895445688 edel = -0.233417D-04 : SOLVER = SUBMAT + RMM3 KI= 30.060477022627 HA= 294.212633527394 XC= -23.856834243308 LO= -615.076512060762 NL= 17.376097903401 EW= 218.679242404960 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3613 88 1 20 ---- TOTAL ENERGY FOR 3613 -TH ITER= -78.604902991212 edel = -0.754552D-05 : SOLVER = SUBMAT + RMM3 KI= 30.058756448299 HA= 294.134699539791 XC= -23.856048853889 LO= -614.996630169045 NL= 17.375077638671 EW= 218.679242404960 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3614 88 1 21 ---- TOTAL ENERGY FOR 3614 -TH ITER= -78.604904604593 edel = -0.161338D-05 : SOLVER = SUBMAT + RMM3 KI= 30.058874002072 HA= 294.127184165701 XC= -23.856124651203 LO= -614.989198318363 NL= 17.375117792240 EW= 218.679242404960 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3615 88 1 22 ---- TOTAL ENERGY FOR 3615 -TH ITER= -78.604906714053 edel = -0.210946D-05 : SOLVER = SUBMAT + RMM3 KI= 30.059500433057 HA= 294.141614014761 XC= -23.856357488331 LO= -615.004493233992 NL= 17.375587155492 EW= 218.679242404960 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3616 88 1 23 ---- TOTAL ENERGY FOR 3616 -TH ITER= -78.604906937878 edel = -0.223826D-06 : SOLVER = SUBMAT + RMM3 KI= 30.059385010993 HA= 294.138127310464 XC= -23.856312427631 LO= -615.000874546608 NL= 17.375525309943 EW= 218.679242404960 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3617 88 1 24 ---- TOTAL ENERGY FOR 3617 -TH ITER= -78.604907712143 edel = -0.774265D-06 : SOLVER = SUBMAT + RMM3 KI= 30.059532296332 HA= 294.152313525567 XC= -23.856373339642 LO= -615.015180876321 NL= 17.375558276962 EW= 218.679242404960 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3618 88 1 25 ---- TOTAL ENERGY FOR 3618 -TH ITER= -78.604907739500 edel = -0.273565D-07 : SOLVER = SUBMAT + RMM3 KI= 30.059601452675 HA= 294.159298266033 XC= -23.856399513652 LO= -615.022232848921 NL= 17.375582499405 EW= 218.679242404960 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3619 88 1 26 ---- TOTAL ENERGY FOR 3619 -TH ITER= -78.604907887912 edel = -0.148412D-06 : SOLVER = SUBMAT + RMM3 KI= 30.059477878783 HA= 294.155619934909 XC= -23.856350395697 LO= -615.018418477278 NL= 17.375520766410 EW= 218.679242404960 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3620 88 1 27 ---- TOTAL ENERGY FOR 3620 -TH ITER= -78.604907934682 edel = -0.467706D-07 : SOLVER = SUBMAT + RMM3 KI= 30.059387454423 HA= 294.155073037199 XC= -23.856315889221 LO= -615.017778411677 NL= 17.375483469634 EW= 218.679242404960 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3621 88 1 28 ---- TOTAL ENERGY FOR 3621 -TH ITER= -78.604907956415 edel = -0.217324D-07 : SOLVER = SUBMAT + RMM3 KI= 30.059389378800 HA= 294.154129351022 XC= -23.856316311297 LO= -615.016847990419 NL= 17.375495210518 EW= 218.679242404960 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3622 88 1 29 ---- TOTAL ENERGY FOR 3622 -TH ITER= -78.604907966738 edel = -0.103235D-07 : SOLVER = SUBMAT + RMM3 KI= 30.059379248529 HA= 294.152823388018 XC= -23.856311836206 LO= -615.015536221517 NL= 17.375495049478 EW= 218.679242404960 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3623 88 1 30 ---- TOTAL ENERGY FOR 3623 -TH ITER= -78.604907971789 edel = -0.505122D-08 : SOLVER = SUBMAT + RMM3 KI= 30.059368320955 HA= 294.152529667821 XC= -23.856307390488 LO= -615.015233942907 NL= 17.375492967869 EW= 218.679242404960 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3624 88 1 31 ---- TOTAL ENERGY FOR 3624 -TH ITER= -78.604907974679 edel = -0.288958D-08 : SOLVER = SUBMAT + RMM3 KI= 30.059378192326 HA= 294.152926667727 XC= -23.856311012865 LO= -615.015642857274 NL= 17.375498630447 EW= 218.679242404960 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3625 88 1 32 ---- TOTAL ENERGY FOR 3625 -TH ITER= -78.604907975967 edel = -0.128767D-08 : SOLVER = SUBMAT + RMM3 KI= 30.059373892102 HA= 294.152758426796 XC= -23.856309416336 LO= -615.015466832839 NL= 17.375493549350 EW= 218.679242404960 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1288D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.100659497367D-02 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 3625 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.327405 5.376052 12.073150 -0.000247 0.000000 0.000976 0.001007 !forc 2 11 9.913252 1.792017 34.225370 0.000247 0.000000 -0.000976 0.001007 !forc 3 2 8.445265 5.376052 10.652764 -0.000302 0.000000 0.000681 0.000745 !forc 4 12 5.795392 1.792017 35.645757 0.000302 0.000000 -0.000681 0.000745 !forc 5 3 3.837434 1.792017 9.323664 -0.000122 0.000000 0.000678 0.000689 !forc 6 13 10.403223 5.376052 36.974857 0.000122 0.000000 -0.000678 0.000689 !forc 7 4 10.515239 1.792017 9.147878 -0.000127 0.000000 0.000561 0.000576 !forc 8 14 3.725418 5.376052 37.150642 0.000127 0.000000 -0.000561 0.000576 !forc 9 5 0.085631 1.792017 6.867762 -0.000017 0.000000 0.000511 0.000511 !forc 10 15 -0.112492 5.376052 39.438291 0.000017 0.000000 -0.000511 0.000511 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 40957 newldg = 13581 Ewald sum = 0.218498956404D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 3625) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 19.81 8 1 2 11 betar_dot_Psi 0.03700 17.87 12 2 3 8 m_XC_cal_potential 0.03600 17.39 3 3 4 13 m_ES_WF_in_Rspace(1) 0.03000 14.49 42 4 5 26 m_Force_term_drv_of_flmt 0.01500 7.25 1 5 6 16 evolve_WFs_in_subspace 0.01200 5.80 2 6 7 12 energy_eigen_values 0.01100 5.31 4 7 8 22 m_CD_softpart 0.00700 3.38 1 8 9 10 modified_gram_schmidt 0.00400 1.93 4 9 10 25 m_CD_mix_pulay 0.00100 0.48 1 10 Total cputime of ( 3625 )-th iteration 0.20700 / 784.737 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3626 88 2 1 ---- TOTAL ENERGY FOR 3626 -TH ITER= -78.604928614238 edel = -0.206383D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.056236459790 HA= 293.975472798512 XC= -23.855032163265 LO= -614.654989775088 NL= 17.374427662314 EW= 218.498956403501 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 3626) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.31 6 1 2 17 decide_correction_vector 0.05400 20.77 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 16.54 54 3 4 15 m_ES_Vnonlocal_W 0.04300 16.54 8 4 5 20 prepare_Hloc_phi 0.04000 15.38 6 5 6 11 betar_dot_Psi 0.03000 11.54 10 6 7 8 m_XC_cal_potential 0.02300 8.85 2 7 8 16 evolve_WFs_in_subspace 0.01200 4.62 2 8 9 22 m_CD_softpart 0.00800 3.08 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.31 6 10 Total cputime of ( 3626 )-th iteration 0.26000 / 784.997 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3627 88 2 2 ---- TOTAL ENERGY FOR 3627 -TH ITER= -78.604928692909 edel = -0.786712D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.056141533129 HA= 293.967082019815 XC= -23.855000244325 LO= -614.646663466778 NL= 17.374555061748 EW= 218.498956403501 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 3627) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06900 25.18 6 1 2 17 decide_correction_vector 0.06100 22.26 6 2 3 15 m_ES_Vnonlocal_W 0.04200 15.33 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04000 14.60 54 4 5 20 prepare_Hloc_phi 0.03700 13.50 6 5 6 11 betar_dot_Psi 0.03000 10.95 10 6 7 8 m_XC_cal_potential 0.02300 8.39 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.11 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01300 4.74 6 9 10 22 m_CD_softpart 0.00800 2.92 1 10 Total cputime of ( 3627 )-th iteration 0.27400 / 785.271 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3628 88 2 3 ---- TOTAL ENERGY FOR 3628 -TH ITER= -78.604928757017 edel = -0.641074D-07 : SOLVER = SUBMAT + RMM3 KI= 30.056195353237 HA= 293.968785678443 XC= -23.855021817455 LO= -614.648444893438 NL= 17.374600518695 EW= 218.498956403501 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 8 Subroutines ( 3628) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.16 8 1 2 11 betar_dot_Psi 0.03100 19.50 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 18.24 36 3 4 8 m_XC_cal_potential 0.02400 15.09 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.81 2 5 6 22 m_CD_softpart 0.00700 4.40 1 6 7 12 energy_eigen_values 0.00500 3.14 2 7 8 10 modified_gram_schmidt 0.00200 1.26 2 8 Total cputime of ( 3628 )-th iteration 0.15900 / 785.430 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3629 88 2 4 ---- TOTAL ENERGY FOR 3629 -TH ITER= -78.604928804208 edel = -0.471912D-07 : SOLVER = SUBMAT + RMM3 KI= 30.056242890845 HA= 293.970979290595 XC= -23.855038025084 LO= -614.650693307641 NL= 17.374623943575 EW= 218.498956403501 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3630 88 2 5 ---- TOTAL ENERGY FOR 3630 -TH ITER= -78.604928835776 edel = -0.315680D-07 : SOLVER = SUBMAT + RMM3 KI= 30.056318277473 HA= 293.975070785071 XC= -23.855065405288 LO= -614.654891065324 NL= 17.374682168790 EW= 218.498956403501 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3631 88 2 6 ---- TOTAL ENERGY FOR 3631 -TH ITER= -78.604928837400 edel = -0.162424D-08 : SOLVER = SUBMAT + RMM3 KI= 30.056316185251 HA= 293.974979107948 XC= -23.855063843824 LO= -614.654798486224 NL= 17.374681795947 EW= 218.498956403501 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1624D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.945986271588D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 3631 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.326540 5.376052 12.076565 -0.000248 0.000000 0.000913 0.000946 !forc 2 11 9.914118 1.792017 34.221955 0.000248 0.000000 -0.000913 0.000946 !forc 3 2 8.444207 5.376052 10.655149 -0.000263 0.000000 0.000646 0.000698 !forc 4 12 5.796451 1.792017 35.643372 0.000263 0.000000 -0.000646 0.000698 !forc 5 3 3.837009 1.792017 9.326036 -0.000086 0.000000 0.000678 0.000683 !forc 6 13 10.403649 5.376052 36.972484 0.000086 0.000000 -0.000678 0.000683 !forc 7 4 10.514795 1.792017 9.149843 -0.000147 0.000000 0.000559 0.000578 !forc 8 14 3.725862 5.376052 37.148677 0.000147 0.000000 -0.000559 0.000578 !forc 9 6 7.018024 1.792017 6.205557 -0.000081 0.000000 0.000465 0.000472 !forc 10 16 7.222634 5.376052 40.092963 0.000081 0.000000 -0.000465 0.000472 STRESS TENSOR KI 0.0041974693 -0.0000000000 0.0000057977 -0.0000000000 0.0042286632 -0.0000000000 0.0000057977 -0.0000000000 0.0042672534 STRESS TENSOR G1 -0.0004167768 0.0000000000 -0.0000044451 0.0000000000 -0.0004151583 0.0000000000 -0.0000044451 0.0000000000 -0.0004263191 STRESS TENSOR G2 0.0002954067 -0.0000000000 0.0000029538 -0.0000000000 0.0002953451 -0.0000000000 0.0000029538 -0.0000000000 0.0003011217 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014218875 0.0000000000 -0.0000000000 0.0000000000 -0.0014218875 0.0000000000 0.0000000000 0.0000000000 -0.0014218875 STRESS TENSOR XC -0.0015432576 0.0000000000 -0.0000014913 0.0000000000 -0.0015417007 0.0000000000 -0.0000014913 0.0000000000 -0.0015470849 STRESS TENSOR LO -0.1253569913 0.0000000000 0.0008416605 0.0000000000 -0.1273261274 0.0000000000 0.0008416605 0.0000000000 0.1210010584 STRESS TENSOR HA 0.0605612976 -0.0000000000 -0.0002403360 -0.0000000000 0.0613813180 -0.0000000000 -0.0002403360 -0.0000000000 -0.0598667950 STRESS TENSOR NL 0.0051437691 -0.0000000000 -0.0000532593 -0.0000000000 0.0051500151 -0.0000000000 -0.0000532593 -0.0000000000 0.0051174239 STRESS TENSOR EW 0.0569939164 -0.0000000000 -0.0005559123 -0.0000000000 0.0581202838 -0.0000000000 -0.0005559123 -0.0000000000 -0.0689759515 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000037965 -0.0000000000 -0.0000035407 -0.0000000000 0.0000124520 0.0000000000 -0.0000035407 0.0000000000 -0.0000040957 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000037965 -0.0000000000 -0.0000035407 -0.0000000000 0.0000124520 0.0000000000 -0.0000035407 0.0000000000 -0.0000040957 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.32653951 5.37605172 12.07656523 0.3037351 0.7500000 0.2608483 !ion 2 8.44420663 5.37605172 10.65514850 0.5922817 0.7500000 0.2301991 !ion 3 3.83700858 1.79201724 9.32603650 0.2693124 0.2500000 0.2014438 !ion 4 10.51479503 1.79201724 9.14984280 0.7373466 0.2500000 0.1977149 !ion 5 0.08557020 1.79201724 6.86954965 0.0062769 0.2500000 0.1483520 !ion 6 7.01802363 1.79201724 6.20555707 0.4921406 0.2500000 0.1340918 !ion 7 0.00878602 5.37605172 4.20753776 0.0007869 0.7500000 0.0908638 !ion 8 7.15326143 5.37605172 3.61648192 0.5015141 0.7500000 0.0781811 !ion 9 3.38587759 5.37605172 1.30252835 0.2373667 0.7500000 0.0281673 !ion 10 10.90541642 5.37605172 1.29896240 0.7644057 0.7500000 0.0281760 !ion 11 9.91411780 1.79201724 34.22195503 0.6962649 0.2500000 0.7391517 !ion 12 5.79645068 1.79201724 35.64337175 0.4077183 0.2500000 0.7698009 !ion 13 10.40364872 5.37605172 36.97248376 0.7306876 0.7500000 0.7985562 !ion 14 3.72586228 5.37605172 37.14867745 0.2626534 0.7500000 0.8022851 !ion 15 -0.11243174 5.37605172 39.43650338 -0.0062769 0.7500000 0.8516480 !ion 16 7.22263367 5.37605172 40.09296318 0.5078594 0.7500000 0.8659082 !ion 17 -0.03564757 1.79201724 42.09851527 -0.0007869 0.2500000 0.9091362 !ion 18 7.08739588 1.79201724 42.68203833 0.4984859 0.2500000 0.9218189 !ion 19 10.85477971 1.79201724 44.99599190 0.7626333 0.2500000 0.9718327 !ion 20 3.33524089 1.79201724 44.99955785 0.2355943 0.2500000 0.9718240 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05270292 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.004295 0.015227 0.022111 0.069408 0.080658 0.097294 ik = 2 0.028108 0.041127 0.047756 0.097813 0.099388 0.129025 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.04000 8 2 3 11 betar_dot_Psi 0.03200 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02500 36 4 5 26 m_Force_term_drv_of_flmt 0.01500 1 5 6 16 evolve_WFs_in_subspace 0.01200 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00500 2 8 9 10 modified_gram_schmidt 0.00200 2 9 10 23 m_CD_hardpart 0.00100 1 10 11 28 m_Force_term_Elocal_and_Epc 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303735 0.750000 0.260848 4.3265 5.3761 12.0766 1 1 1 !** 2 0.592282 0.750000 0.230199 8.4442 5.3761 10.6551 1 1 1 !** 3 0.269312 0.250000 0.201444 3.8370 1.7920 9.3260 1 1 1 !** 4 0.737347 0.250000 0.197715 10.5148 1.7920 9.1498 1 1 1 !** 5 0.006277 0.250000 0.148352 0.0856 1.7920 6.8695 1 1 1 !** 6 0.492141 0.250000 0.134092 7.0180 1.7920 6.2056 1 1 1 !** 7 0.000787 0.750000 0.090864 0.0088 5.3761 4.2075 1 1 1 !** 8 0.501514 0.750000 0.078181 7.1533 5.3761 3.6165 1 1 1 !** 9 0.237367 0.750000 0.028167 3.3859 5.3761 1.3025 1 1 1 !** 10 0.764406 0.750000 0.028176 10.9054 5.3761 1.2990 1 1 1 !** 11 0.696265 0.250000 0.739152 9.9141 1.7920 34.2220 1 1 1 !** 12 0.407718 0.250000 0.769801 5.7965 1.7920 35.6434 1 1 1 !** 13 0.730688 0.750000 0.798556 10.4036 5.3761 36.9725 1 1 1 !** 14 0.262653 0.750000 0.802285 3.7259 5.3761 37.1487 1 1 1 !** 15 -0.006277 0.750000 0.851648 -0.1124 5.3761 39.4365 1 1 1 !** 16 0.507859 0.750000 0.865908 7.2226 5.3761 40.0930 1 1 1 !** 17 -0.000787 0.250000 0.909136 -0.0356 1.7920 42.0985 1 1 1 !** 18 0.498486 0.250000 0.921819 7.0874 1.7920 42.6820 1 1 1 !** 19 0.762633 0.250000 0.971833 10.8548 1.7920 44.9960 1 1 1 !** 20 0.235594 0.250000 0.971824 3.3352 1.7920 44.9996 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2675188525 -0.0000000000 -0.0075327758 b_vector -0.0000000000 7.1680689582 -0.0000000000 c_vector -0.0268615469 0.0000000000 46.3060530301 -- stress tensor obtained from iteration_unit_cell 88 -- -0.0000037965 -0.0000000000 -0.0000035407 -0.0000000000 0.0000124520 0.0000000000 -0.0000035407 0.0000000000 -0.0000040957 -- current cps and pos -- 4.3265395057 5.3760517186 12.0765652267 0.3037351020 0.7500000000 0.2608482564 8.4442066269 5.3760517186 10.6551485033 0.5922816866 0.7500000000 0.2301990632 3.8370085840 1.7920172395 9.3260364991 0.2693123951 0.2500000000 0.2014437543 10.5147950293 1.7920172395 9.1498428016 0.7373465608 0.2500000000 0.1977149092 0.0855701950 1.7920172395 6.8695496482 0.0062768559 0.2500000000 0.1483520292 7.0180236345 1.7920172395 6.2055570722 0.4921406183 0.2500000000 0.1340918487 0.0087860242 5.3760517186 4.2075377604 0.0007868759 0.7500000000 0.0908637945 7.1532614304 5.3760517186 3.6164819245 0.5015140734 0.7500000000 0.0781811336 3.3858775943 5.3760517186 1.3025283525 0.2373667241 0.7500000000 0.0281672977 10.9054164154 5.3760517186 1.2989624046 0.7644057372 0.7500000000 0.0281760249 9.9141177999 1.7920172395 34.2219550275 0.6962648980 0.2500000000 0.7391517436 5.7964506786 1.7920172395 35.6433717509 0.4077183134 0.2500000000 0.7698009368 10.4036487216 5.3760517186 36.9724837552 0.7306876049 0.7500000000 0.7985562457 3.7258622763 5.3760517186 37.1486774526 0.2626534392 0.7500000000 0.8022850908 -0.1124317419 5.3760517186 39.4365033818 -0.0062768559 0.7500000000 0.8516479708 7.2226336710 5.3760517186 40.0929631821 0.5078593817 0.7500000000 0.8659081513 -0.0356475711 1.7920172395 42.0985152697 -0.0007868759 0.2500000000 0.9091362055 7.0873958752 1.7920172395 42.6820383297 0.4984859266 0.2500000000 0.9218188664 10.8547797113 1.7920172395 44.9959919018 0.7626332759 0.2500000000 0.9718327023 3.3352408902 1.7920172395 44.9995578496 0.2355942628 0.2500000000 0.9718239751 -- max. stress : 0.0000124520 -- -- force acting on the unit cell -- a_vector -0.0000541401 -0.0000000000 -0.0000504858 b_vector 0.0000000000 0.0000892571 0.0000000000 c_vector -0.0001638526 0.0000000000 -0.0001895614 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0008175174 -0.0000000000 0.0009069713 b_vector -0.0000000000 -0.0010071880 0.0000000000 c_vector 0.0029429997 0.0000000000 -0.0071292418 max: 0.0071292418 -- new lattice -- a_vector 14.2683363699 -0.0000000000 -0.0066258045 b_vector -0.0000000000 7.1670617702 -0.0000000000 c_vector -0.0239185473 0.0000000000 46.2989237883 -- new cps and pos -- 4.3275554907 5.3752963276 12.0749810555 0.3037351020 0.7500000000 0.2608482564 8.4453683033 5.3752963276 10.6540445411 0.5922816866 0.7500000000 0.2301990632 3.8378216004 1.7917654425 9.3248446165 0.2693123951 0.2500000000 0.2014437543 10.5159796978 1.7917654425 9.1491019964 0.7373465608 0.2500000000 0.1977149092 0.0860119264 1.7917654425 6.8684977037 0.0062768559 0.2500000000 0.1483520292 7.0188206003 1.7917654425 6.2050474564 0.4921406183 0.2500000000 0.1340918487 0.0090540796 5.3752963276 4.2068906841 0.0007868759 0.7500000000 0.0908637945 7.1539015139 5.3752963276 3.6163794112 0.5015140734 0.7500000000 0.0781811336 3.3861545420 5.3752963276 1.3025428258 0.2373667241 0.7500000000 0.0281672977 10.9061242524 5.3752963276 1.2994548250 0.7644057372 0.7500000000 0.0281760249 9.9168623319 1.7917654425 34.2173169283 0.6962648980 0.2500000000 0.7391517436 5.7990495193 1.7917654425 35.6382534427 0.4077183134 0.2500000000 0.7698009368 10.4065962222 5.3752963276 36.9674533673 0.7306876049 0.7500000000 0.7985562457 3.7284381248 5.3752963276 37.1431959874 0.2626534392 0.7500000000 0.8022850908 -0.1099304737 5.3752963276 39.4304260846 -0.0062768559 0.7500000000 0.8516479708 7.2255972223 5.3752963276 40.0872505274 0.5078593817 0.7500000000 0.8659081513 -0.0329726268 1.7917654425 42.0920331042 -0.0007868759 0.2500000000 0.9091362055 7.0905163087 1.7917654425 42.6759185726 0.4984859266 0.2500000000 0.9218188664 10.8582632806 1.7917654425 44.9897551580 0.7626332759 0.2500000000 0.9718327023 3.3382935702 1.7917654425 44.9928431588 0.2355942628 0.2500000000 0.9718239751 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4404 0.0000 0.0001 14.2683 -0.0000 -0.0239 0.0000 0.8767 0.0000 -0.0000 7.1671 0.0000 0.0002 -0.0000 0.1357 -0.0066 -0.0000 46.2989 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.26834 a2= 7.16706 a3= 46.29893 a.u. a = 90.00000 b = 90.05621 g = 90.00000 deg. axis angle 19.00679 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4404 0.0000 0.0001 14.2683 -0.0000 -0.0239 0.0000 0.8767 0.0000 -0.0000 7.1671 0.0000 0.0002 -0.0000 0.1357 -0.0066 -0.0000 46.2989 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.327555491 5.375296328 12.074981055 0.000000000 2 8.445368303 5.375296328 10.654044541 0.000000000 3 3.837821600 1.791765443 9.324844616 0.000000000 4 10.515979698 1.791765443 9.149101996 0.000000000 5 0.086011926 1.791765443 6.868497704 0.000000000 6 7.018820600 1.791765443 6.205047456 0.000000000 7 0.009054080 5.375296328 4.206890684 0.000000000 8 7.153901514 5.375296328 3.616379411 0.000000000 9 3.386154542 5.375296328 1.302542826 0.000000000 10 10.906124252 5.375296328 1.299454825 0.000000000 11 9.916862332 1.791765443 34.217316928 0.000000000 12 5.799049519 1.791765443 35.638253443 0.000000000 13 10.406596222 5.375296328 36.967453367 0.000000000 14 3.728438125 5.375296328 37.143195987 0.000000000 15 -0.109930474 5.375296328 39.430426085 0.000000000 16 7.225597222 5.375296328 40.087250527 0.000000000 17 -0.032972627 1.791765443 42.092033104 0.000000000 18 7.090516309 1.791765443 42.675918573 0.000000000 19 10.858263281 1.791765443 44.989755158 0.000000000 20 3.338293570 1.791765443 44.992843159 0.000000000 === Symmetrized internal coordinates === 1 0.303735102 0.750000000 0.260848256 2 0.592281687 0.750000000 0.230199063 3 0.269312395 0.250000000 0.201443754 4 0.737346561 0.250000000 0.197714909 5 0.006276856 0.250000000 0.148352029 6 0.492140618 0.250000000 0.134091849 7 0.000786876 0.750000000 0.090863795 8 0.501514073 0.750000000 0.078181134 9 0.237366724 0.750000000 0.028167298 10 0.764405737 0.750000000 0.028176025 11 0.696264898 0.250000000 0.739151744 12 0.407718313 0.250000000 0.769800937 13 0.730687605 0.750000000 0.798556246 14 0.262653439 0.750000000 0.802285091 15 -0.006276856 0.750000000 0.851647971 16 0.507859382 0.750000000 0.865908151 17 -0.000786876 0.250000000 0.909136205 18 0.498485927 0.250000000 0.921818866 19 0.762633276 0.250000000 0.971832702 20 0.235594263 0.250000000 0.971823975 === Lattice parameters === a ,b ,c = 14.26833791 7.16706177 46.29892997 Bohr alpha,beta,gamma = 90.00000000 90.05620615 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 -0.0000 3.5835 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 3.5835 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 59 KNXP,KNYP,KNZP = 19 10 59 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 59 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5135 40949 40949 !pwBS kgp_reduced = 40949 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40949 !kgp = 40949 !kgp_reduced = 40949 !|| ista_kngp, iend_kngp = 1, 2048, mp_kngp = 2048, kngp = 40949 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 628 n_rGpv = 19 10 59 mmdim = 38 20 118 !pwBS: g_list size = 38 20 118 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 113855744 59084160 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 113852736 116469824 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1101 -0.3288 0.0678 -0.2500 -0.3750 0.5000 0.5000 2 -0.1101 -0.1096 0.0678 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5144 5144 6425 !# JJT(=sum(iba)) = 10242 MEAN GRV = 3.99996307 !# pwbs kg_gamma = 0 ! iba( 1) = 5098, nbase( 5098, 1) = 6425 ! iba( 2) = 5144, nbase( 5144, 2) = 5803 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2048, mp_kgpm = 2048, kgpm = 40949 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5098 <> !|| ik = 2 iba( 2) = 5144 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002016621995 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2016621995D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40949 newldg = 13577 Ewald sum = 0.218472209641D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 16 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.87300 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 15 m_ES_Vnonlocal_W 0.04000 8 3 4 11 betar_dot_Psi 0.03900 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03000 42 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01500 1 7 8 16 evolve_WFs_in_subspace 0.01200 2 8 9 4 m_PP_local_part 0.01000 1 9 10 12 energy_eigen_values 0.01000 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00400 4 12 13 23 m_CD_hardpart 0.00100 1 13 14 14 m_ES_sort_eigen_values 0.00100 1 14 15 28 m_Force_term_Elocal_and_Epc 0.00100 1 15 16 30 m_CD_wd_chgq 0.00100 1 16 <> ---- iteration(total, unitcell, ionic, elelctronic) = 3632 89 1 1 ---- TOTAL ENERGY FOR 3632 -TH ITER= -46.747861303609 edel = 0.318571D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.840731884889 HA= 216.796799012701 XC= -21.846108686498 LO= -529.408680019364 NL= 17.397725053519 EW= 218.472209641235 PC= 0.000000000000 EN= -0.000538190091 PHYSICALLY CORRECT ENERGY = -46.747592208564 ### Warning(4202): Number of <> = 980, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 3632) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05700 21.92 6 1 2 17 decide_correction_vector 0.05500 21.15 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04500 17.31 54 3 4 15 m_ES_Vnonlocal_W 0.04100 15.77 8 4 5 20 prepare_Hloc_phi 0.04100 15.77 6 5 6 11 betar_dot_Psi 0.03000 11.54 10 6 7 8 m_XC_cal_potential 0.02400 9.23 2 7 8 16 evolve_WFs_in_subspace 0.01200 4.62 2 8 9 22 m_CD_softpart 0.00800 3.08 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.69 6 10 Total cputime of ( 3632 )-th iteration 0.26000 / 787.247 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3633 89 1 2 ---- TOTAL ENERGY FOR 3633 -TH ITER= -75.664753347224 edel = -0.289169D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.940066625507 HA= 315.169062939504 XC= -24.233959561783 LO= -638.897940042024 NL= 20.885807050337 EW= 218.472209641235 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 46, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3634 89 1 3 ---- TOTAL ENERGY FOR 3634 -TH ITER= -77.640153038641 edel = -0.197540D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.714947378812 HA= 312.533500406517 XC= -24.374759376451 LO= -635.714272230669 NL= 19.728221141914 EW= 218.472209641235 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3635 89 1 4 ---- TOTAL ENERGY FOR 3635 -TH ITER= -78.160648921333 edel = -0.520496D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.244047140293 HA= 308.788919203295 XC= -24.284195179317 LO= -631.330593925708 NL= 18.948964198869 EW= 218.472209641235 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3636 89 1 5 ---- TOTAL ENERGY FOR 3636 -TH ITER= -78.433271103107 edel = -0.272622D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.327953563197 HA= 304.337804110661 XC= -23.960879139398 LO= -625.234145857221 NL= 17.623786578419 EW= 218.472209641235 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3637 89 1 6 ---- TOTAL ENERGY FOR 3637 -TH ITER= -78.464419777936 edel = -0.311487D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.330772567216 HA= 303.652684268294 XC= -23.959967299052 LO= -624.547772604853 NL= 17.587653649224 EW= 218.472209641235 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3638 89 1 7 ---- TOTAL ENERGY FOR 3638 -TH ITER= -78.518949651765 edel = -0.545299D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.340965503483 HA= 301.612206995535 XC= -23.964388368274 LO= -622.495750525133 NL= 17.515807101388 EW= 218.472209641235 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3639 89 1 8 ---- TOTAL ENERGY FOR 3639 -TH ITER= -78.532298701095 edel = -0.133490D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.303994231296 HA= 301.017475481832 XC= -23.950533479691 LO= -621.850434231079 NL= 17.474989655312 EW= 218.472209641235 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 25, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3640 89 1 9 ---- TOTAL ENERGY FOR 3640 -TH ITER= -78.572216794174 edel = -0.399181D-01 : SOLVER = SUBMAT + RMM3 KI= 30.191063313310 HA= 298.565995937172 XC= -23.906679726911 LO= -619.319748740410 NL= 17.424942781430 EW= 218.472209641235 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1060, (node 0) = 0 << CPU Time Consumption -- TOP 8 Subroutines ( 3640) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.47 8 1 2 11 betar_dot_Psi 0.03100 19.25 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 17.39 36 3 4 8 m_XC_cal_potential 0.02500 15.53 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.70 2 5 6 22 m_CD_softpart 0.00700 4.35 1 6 7 12 energy_eigen_values 0.00500 3.11 2 7 8 10 modified_gram_schmidt 0.00200 1.24 2 8 Total cputime of ( 3640 )-th iteration 0.16100 / 789.234 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3641 89 1 10 ---- TOTAL ENERGY FOR 3641 -TH ITER= -78.585201893248 edel = -0.129851D-01 : SOLVER = SUBMAT + RMM3 KI= 30.142785986545 HA= 297.226037419391 XC= -23.889236967399 LO= -617.940514749587 NL= 17.403516776568 EW= 218.472209641235 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 480, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3642 89 1 11 ---- TOTAL ENERGY FOR 3642 -TH ITER= -78.589507342032 edel = -0.430545D-02 : SOLVER = SUBMAT + RMM3 KI= 30.154167367562 HA= 297.120774671017 XC= -23.894058870257 LO= -617.856609919148 NL= 17.414009767559 EW= 218.472209641235 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3258, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3643 89 1 12 ---- TOTAL ENERGY FOR 3643 -TH ITER= -78.595501496587 edel = -0.599415D-02 : SOLVER = SUBMAT + RMM3 KI= 30.157943219322 HA= 295.734795988004 XC= -23.895620442554 LO= -616.486455851457 NL= 17.421625948862 EW= 218.472209641235 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4224, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3644 89 1 13 ---- TOTAL ENERGY FOR 3644 -TH ITER= -78.602533829519 edel = -0.703233D-02 : SOLVER = SUBMAT + RMM3 KI= 30.115281723297 HA= 294.502163311562 XC= -23.878111251897 LO= -615.218067760304 NL= 17.403990506587 EW= 218.472209641235 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4349, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3645 89 1 14 ---- TOTAL ENERGY FOR 3645 -TH ITER= -78.601843412178 edel = 0.690417D-03 : SOLVER = SUBMAT + RMM3 KI= 30.063811046467 HA= 293.449301267965 XC= -23.855779917139 LO= -614.111160437494 NL= 17.379774986788 EW= 218.472209641235 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4004, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3646 89 1 15 ---- TOTAL ENERGY FOR 3646 -TH ITER= -78.604454035395 edel = -0.261062D-02 : SOLVER = SUBMAT + RMM3 KI= 30.068120301521 HA= 293.755629461316 XC= -23.859070547384 LO= -614.415385429385 NL= 17.374042537302 EW= 218.472209641235 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2383, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3647 89 1 16 ---- TOTAL ENERGY FOR 3647 -TH ITER= -78.604565998768 edel = -0.111963D-03 : SOLVER = SUBMAT + RMM3 KI= 30.074499300105 HA= 294.337340021213 XC= -23.861888157911 LO= -615.006260992598 NL= 17.379534189187 EW= 218.472209641235 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 888, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 3647) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 23.84 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03000 17.44 36 2 3 11 betar_dot_Psi 0.03000 17.44 10 3 4 8 m_XC_cal_potential 0.02400 13.95 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.14 2 5 6 10 modified_gram_schmidt 0.01300 7.56 2 6 7 22 m_CD_softpart 0.00700 4.07 1 7 8 12 energy_eigen_values 0.00500 2.91 2 8 9 25 m_CD_mix_pulay 0.00100 0.58 1 9 Total cputime of ( 3647 )-th iteration 0.17200 / 790.368 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3648 89 1 17 ---- TOTAL ENERGY FOR 3648 -TH ITER= -78.604702779275 edel = -0.136781D-03 : SOLVER = SUBMAT + RMM3 KI= 30.069465434978 HA= 294.279859033693 XC= -23.860353811184 LO= -614.944651059133 NL= 17.378767981136 EW= 218.472209641235 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 3648) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 24.84 8 1 2 11 betar_dot_Psi 0.03100 19.25 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 16.77 36 3 4 8 m_XC_cal_potential 0.02400 14.91 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.70 2 5 6 22 m_CD_softpart 0.00700 4.35 1 6 7 12 energy_eigen_values 0.00500 3.11 2 7 8 10 modified_gram_schmidt 0.00200 1.24 2 8 9 25 m_CD_mix_pulay 0.00100 0.62 1 9 Total cputime of ( 3648 )-th iteration 0.16100 / 790.529 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3649 89 1 18 ---- TOTAL ENERGY FOR 3649 -TH ITER= -78.604691383650 edel = 0.113956D-04 : SOLVER = SUBMAT + RMM3 KI= 30.065514867728 HA= 294.258855524256 XC= -23.859050216220 LO= -614.918550008632 NL= 17.376328807983 EW= 218.472209641235 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3650 89 1 19 ---- TOTAL ENERGY FOR 3650 -TH ITER= -78.604846953744 edel = -0.155570D-03 : SOLVER = SUBMAT + RMM3 KI= 30.061660557360 HA= 294.100524636478 XC= -23.857358652993 LO= -614.756942478508 NL= 17.375059342682 EW= 218.472209641235 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3651 89 1 20 ---- TOTAL ENERGY FOR 3651 -TH ITER= -78.604891487737 edel = -0.445340D-04 : SOLVER = SUBMAT + RMM3 KI= 30.058527924373 HA= 293.930590788952 XC= -23.856014543099 LO= -614.584851953035 NL= 17.374646653836 EW= 218.472209641235 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3652 89 1 21 ---- TOTAL ENERGY FOR 3652 -TH ITER= -78.604895642261 edel = -0.415452D-05 : SOLVER = SUBMAT + RMM3 KI= 30.058752853495 HA= 293.926896265735 XC= -23.856096822388 LO= -614.581686588809 NL= 17.375029008470 EW= 218.472209641235 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3653 89 1 22 ---- TOTAL ENERGY FOR 3653 -TH ITER= -78.604894740420 edel = 0.901841D-06 : SOLVER = SUBMAT + RMM3 KI= 30.058324775855 HA= 293.905918505028 XC= -23.855906588659 LO= -614.560360643137 NL= 17.374919569257 EW= 218.472209641235 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3654 89 1 23 ---- TOTAL ENERGY FOR 3654 -TH ITER= -78.604897528833 edel = -0.278841D-05 : SOLVER = SUBMAT + RMM3 KI= 30.058766843658 HA= 293.921921230003 XC= -23.856093835992 LO= -614.576897750160 NL= 17.375196342422 EW= 218.472209641235 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3655 89 1 24 ---- TOTAL ENERGY FOR 3655 -TH ITER= -78.604898564875 edel = -0.103604D-05 : SOLVER = SUBMAT + RMM3 KI= 30.058786439842 HA= 293.928263556701 XC= -23.856099521839 LO= -614.583246169515 NL= 17.375187488701 EW= 218.472209641235 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3656 89 1 25 ---- TOTAL ENERGY FOR 3656 -TH ITER= -78.604899485245 edel = -0.920370D-06 : SOLVER = SUBMAT + RMM3 KI= 30.059093184528 HA= 293.940211956558 XC= -23.856220405234 LO= -614.595549127376 NL= 17.375355265044 EW= 218.472209641235 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3657 89 1 26 ---- TOTAL ENERGY FOR 3657 -TH ITER= -78.604899732916 edel = -0.247671D-06 : SOLVER = SUBMAT + RMM3 KI= 30.059363356121 HA= 293.955840264837 XC= -23.856324906944 LO= -614.611470296302 NL= 17.375482208136 EW= 218.472209641235 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3658 89 1 27 ---- TOTAL ENERGY FOR 3658 -TH ITER= -78.604899810773 edel = -0.778575D-07 : SOLVER = SUBMAT + RMM3 KI= 30.059338945671 HA= 293.953663687539 XC= -23.856314982074 LO= -614.609241121872 NL= 17.375444018727 EW= 218.472209641235 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3659 89 1 28 ---- TOTAL ENERGY FOR 3659 -TH ITER= -78.604899840494 edel = -0.297203D-07 : SOLVER = SUBMAT + RMM3 KI= 30.059238695414 HA= 293.948197005320 XC= -23.856273008436 LO= -614.603680741835 NL= 17.375408567808 EW= 218.472209641235 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3660 89 1 29 ---- TOTAL ENERGY FOR 3660 -TH ITER= -78.604899878934 edel = -0.384399D-07 : SOLVER = SUBMAT + RMM3 KI= 30.059284860126 HA= 293.951899135622 XC= -23.856291211568 LO= -614.607423183600 NL= 17.375420879251 EW= 218.472209641235 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3661 89 1 30 ---- TOTAL ENERGY FOR 3661 -TH ITER= -78.604899876192 edel = 0.274150D-08 : SOLVER = SUBMAT + RMM3 KI= 30.059293447756 HA= 293.952769367579 XC= -23.856293680509 LO= -614.608306015587 NL= 17.375427363333 EW= 218.472209641235 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3662 89 1 31 ---- TOTAL ENERGY FOR 3662 -TH ITER= -78.604899899881 edel = -0.236888D-07 : SOLVER = SUBMAT + RMM3 KI= 30.059267947490 HA= 293.950811905027 XC= -23.856283447983 LO= -614.606321612034 NL= 17.375415666384 EW= 218.472209641235 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3663 89 1 32 ---- TOTAL ENERGY FOR 3663 -TH ITER= -78.604899904174 edel = -0.429361D-08 : SOLVER = SUBMAT + RMM3 KI= 30.059254437696 HA= 293.949898111249 XC= -23.856278061207 LO= -614.605390704155 NL= 17.375406671008 EW= 218.472209641235 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3664 89 1 33 ---- TOTAL ENERGY FOR 3664 -TH ITER= -78.604899906159 edel = -0.198425D-08 : SOLVER = SUBMAT + RMM3 KI= 30.059257362074 HA= 293.950086289003 XC= -23.856279141883 LO= -614.605582498777 NL= 17.375408442190 EW= 218.472209641235 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1984D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.991051387082D-03 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 3664 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.327555 5.375296 12.074981 -0.000248 0.000000 0.000959 0.000991 !forc 2 11 9.916862 1.791765 34.217317 0.000248 0.000000 -0.000959 0.000991 !forc 3 2 8.445368 5.375296 10.654045 -0.000300 0.000000 0.000671 0.000735 !forc 4 12 5.799050 1.791765 35.638253 0.000300 0.000000 -0.000671 0.000735 !forc 5 3 3.837822 1.791765 9.324845 -0.000122 0.000000 0.000668 0.000679 !forc 6 13 10.406596 5.375296 36.967453 0.000122 0.000000 -0.000668 0.000679 !forc 7 4 10.515980 1.791765 9.149102 -0.000135 0.000000 0.000559 0.000575 !forc 8 14 3.728438 5.375296 37.143196 0.000135 0.000000 -0.000559 0.000575 !forc 9 5 0.086012 1.791765 6.868498 -0.000024 0.000000 0.000508 0.000508 !forc 10 15 -0.109930 5.375296 39.430426 0.000024 0.000000 -0.000508 0.000508 STRESS TENSOR KI 0.0041985999 0.0000000000 0.0000057018 0.0000000000 0.0042302239 0.0000000000 0.0000057018 0.0000000000 0.0042688149 STRESS TENSOR G1 -0.0004168610 -0.0000000000 -0.0000044452 -0.0000000000 -0.0004152329 -0.0000000000 -0.0000044452 -0.0000000000 -0.0004264136 STRESS TENSOR G2 0.0002954709 0.0000000000 0.0000029543 0.0000000000 0.0002954019 0.0000000000 0.0000029543 0.0000000000 0.0003011921 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014223119 -0.0000000000 0.0000000000 -0.0000000000 -0.0014223119 -0.0000000000 0.0000000000 -0.0000000000 -0.0014223119 STRESS TENSOR XC -0.0015437020 -0.0000000000 -0.0000014909 -0.0000000000 -0.0015421430 -0.0000000000 -0.0000014909 -0.0000000000 -0.0015475334 STRESS TENSOR LO -0.1253754155 -0.0000000000 0.0008268048 -0.0000000000 -0.1273483736 -0.0000000000 0.0008268048 -0.0000000000 0.1210209388 STRESS TENSOR HA 0.0605700299 0.0000000000 -0.0002328476 0.0000000000 0.0613910620 0.0000000000 -0.0002328476 0.0000000000 -0.0598760572 STRESS TENSOR NL 0.0051451894 0.0000000000 -0.0000533323 0.0000000000 0.0051517213 0.0000000000 -0.0000533323 0.0000000000 0.0051188771 STRESS TENSOR EW 0.0570015172 0.0000000000 -0.0005485560 0.0000000000 0.0581306650 0.0000000000 -0.0005485560 0.0000000000 -0.0689886408 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000037811 0.0000000000 -0.0000037203 0.0000000000 0.0000131556 0.0000000000 -0.0000037203 0.0000000000 -0.0000036006 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000037811 0.0000000000 -0.0000037203 0.0000000000 0.0000131556 0.0000000000 -0.0000037203 0.0000000000 -0.0000036006 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.32755549 5.37529633 12.07498106 0.3037351 0.7500000 0.2608483 !ion 2 8.44536830 5.37529633 10.65404454 0.5922817 0.7500000 0.2301991 !ion 3 3.83782160 1.79176544 9.32484462 0.2693124 0.2500000 0.2014438 !ion 4 10.51597970 1.79176544 9.14910200 0.7373466 0.2500000 0.1977149 !ion 5 0.08601193 1.79176544 6.86849770 0.0062769 0.2500000 0.1483520 !ion 6 7.01882060 1.79176544 6.20504746 0.4921406 0.2500000 0.1340918 !ion 7 0.00905408 5.37529633 4.20689068 0.0007869 0.7500000 0.0908638 !ion 8 7.15390151 5.37529633 3.61637941 0.5015141 0.7500000 0.0781811 !ion 9 3.38615454 5.37529633 1.30254283 0.2373667 0.7500000 0.0281673 !ion 10 10.90612425 5.37529633 1.29945482 0.7644057 0.7500000 0.0281760 !ion 11 9.91686233 1.79176544 34.21731693 0.6962649 0.2500000 0.7391517 !ion 12 5.79904952 1.79176544 35.63825344 0.4077183 0.2500000 0.7698009 !ion 13 10.40659622 5.37529633 36.96745337 0.7306876 0.7500000 0.7985562 !ion 14 3.72843812 5.37529633 37.14319599 0.2626534 0.7500000 0.8022851 !ion 15 -0.10993047 5.37529633 39.43042608 -0.0062769 0.7500000 0.8516480 !ion 16 7.22559722 5.37529633 40.08725053 0.5078594 0.7500000 0.8659082 !ion 17 -0.03297263 1.79176544 42.09203310 -0.0007869 0.2500000 0.9091362 !ion 18 7.09051631 1.79176544 42.67591857 0.4984859 0.2500000 0.9218189 !ion 19 10.85826328 1.79176544 44.98975516 0.7626333 0.2500000 0.9718327 !ion 20 3.33829357 1.79176544 44.99284316 0.2355943 0.2500000 0.9718240 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05343206 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.004327 0.015294 0.022175 0.069450 0.080700 0.097353 ik = 2 0.028160 0.041201 0.047824 0.097881 0.099458 0.129143 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07400 3 1 2 15 m_ES_Vnonlocal_W 0.04200 8 2 3 11 betar_dot_Psi 0.03300 10 3 4 13 m_ES_WF_in_Rspace(1) 0.03000 36 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01200 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00500 2 8 9 25 m_CD_mix_pulay 0.00200 1 9 10 10 modified_gram_schmidt 0.00200 2 10 11 23 m_CD_hardpart 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303735 0.750000 0.260848 4.3276 5.3753 12.0750 1 1 1 !** 2 0.592282 0.750000 0.230199 8.4454 5.3753 10.6540 1 1 1 !** 3 0.269312 0.250000 0.201444 3.8378 1.7918 9.3248 1 1 1 !** 4 0.737347 0.250000 0.197715 10.5160 1.7918 9.1491 1 1 1 !** 5 0.006277 0.250000 0.148352 0.0860 1.7918 6.8685 1 1 1 !** 6 0.492141 0.250000 0.134092 7.0188 1.7918 6.2050 1 1 1 !** 7 0.000787 0.750000 0.090864 0.0091 5.3753 4.2069 1 1 1 !** 8 0.501514 0.750000 0.078181 7.1539 5.3753 3.6164 1 1 1 !** 9 0.237367 0.750000 0.028167 3.3862 5.3753 1.3025 1 1 1 !** 10 0.764406 0.750000 0.028176 10.9061 5.3753 1.2995 1 1 1 !** 11 0.696265 0.250000 0.739152 9.9169 1.7918 34.2173 1 1 1 !** 12 0.407718 0.250000 0.769801 5.7990 1.7918 35.6383 1 1 1 !** 13 0.730688 0.750000 0.798556 10.4066 5.3753 36.9675 1 1 1 !** 14 0.262653 0.750000 0.802285 3.7284 5.3753 37.1432 1 1 1 !** 15 -0.006277 0.750000 0.851648 -0.1099 5.3753 39.4304 1 1 1 !** 16 0.507859 0.750000 0.865908 7.2256 5.3753 40.0873 1 1 1 !** 17 -0.000787 0.250000 0.909136 -0.0330 1.7918 42.0920 1 1 1 !** 18 0.498486 0.250000 0.921819 7.0905 1.7918 42.6759 1 1 1 !** 19 0.762633 0.250000 0.971833 10.8583 1.7918 44.9898 1 1 1 !** 20 0.235594 0.250000 0.971824 3.3383 1.7918 44.9928 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2683363699 -0.0000000000 -0.0066258045 b_vector -0.0000000000 7.1670617702 -0.0000000000 c_vector -0.0239185473 0.0000000000 46.2989237883 -- stress tensor obtained from iteration_unit_cell 89 -- -0.0000037811 0.0000000000 -0.0000037203 0.0000000000 0.0000131556 0.0000000000 -0.0000037203 0.0000000000 -0.0000036006 -- current cps and pos -- 4.3275554907 5.3752963276 12.0749810555 0.3037351020 0.7500000000 0.2608482564 8.4453683033 5.3752963276 10.6540445411 0.5922816866 0.7500000000 0.2301990632 3.8378216004 1.7917654425 9.3248446165 0.2693123951 0.2500000000 0.2014437543 10.5159796978 1.7917654425 9.1491019964 0.7373465608 0.2500000000 0.1977149092 0.0860119264 1.7917654425 6.8684977037 0.0062768559 0.2500000000 0.1483520292 7.0188206003 1.7917654425 6.2050474564 0.4921406183 0.2500000000 0.1340918487 0.0090540796 5.3752963276 4.2068906841 0.0007868759 0.7500000000 0.0908637945 7.1539015139 5.3752963276 3.6163794112 0.5015140734 0.7500000000 0.0781811336 3.3861545420 5.3752963276 1.3025428258 0.2373667241 0.7500000000 0.0281672977 10.9061242524 5.3752963276 1.2994548250 0.7644057372 0.7500000000 0.0281760249 9.9168623319 1.7917654425 34.2173169283 0.6962648980 0.2500000000 0.7391517436 5.7990495193 1.7917654425 35.6382534427 0.4077183134 0.2500000000 0.7698009368 10.4065962222 5.3752963276 36.9674533673 0.7306876049 0.7500000000 0.7985562457 3.7284381248 5.3752963276 37.1431959874 0.2626534392 0.7500000000 0.8022850908 -0.1099304737 5.3752963276 39.4304260846 -0.0062768559 0.7500000000 0.8516479708 7.2255972223 5.3752963276 40.0872505274 0.5078593817 0.7500000000 0.8659081513 -0.0329726268 1.7917654425 42.0920331042 -0.0007868759 0.2500000000 0.9091362055 7.0905163087 1.7917654425 42.6759185726 0.4984859266 0.2500000000 0.9218188664 10.8582632806 1.7917654425 44.9897551580 0.7626332759 0.2500000000 0.9718327023 3.3382935702 1.7917654425 44.9928431588 0.2355942628 0.2500000000 0.9718239751 -- max. stress : 0.0000131556 -- -- force acting on the unit cell -- a_vector -0.0000539259 -0.0000000000 -0.0000530581 b_vector 0.0000000000 0.0000942871 0.0000000000 c_vector -0.0001721536 0.0000000000 -0.0001666132 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0005715972 -0.0000000000 0.0006418952 b_vector -0.0000000000 -0.0006645969 0.0000000000 c_vector 0.0020829013 0.0000000000 -0.0058238435 max: 0.0058238435 -- new lattice -- a_vector 14.2689079670 -0.0000000000 -0.0059839093 b_vector -0.0000000000 7.1663971733 -0.0000000000 c_vector -0.0218356460 0.0000000000 46.2930999448 -- new cps and pos -- 4.3282724260 5.3747978800 12.0736568821 0.3037351020 0.7500000000 0.2608482564 8.4461863317 5.3747978800 10.6530840805 0.5922816866 0.7500000000 0.2301990632 3.8383951261 1.7915992933 9.3238443099 0.2693123951 0.2500000000 0.2014437543 10.5168129836 1.7915992933 9.1484238350 0.7373465608 0.2500000000 0.1977149092 0.0863245169 1.7915992933 6.8676377538 0.0062768559 0.2500000000 0.1483520292 7.0193812066 1.7915992933 6.2045824292 0.4921406183 0.2500000000 0.1340918487 0.0092437897 5.3747978800 4.2063620126 0.0007868759 0.7500000000 0.0908637945 7.1543510215 5.3747978800 3.6162460160 0.5015140734 0.7500000000 0.0781811336 3.3863488899 5.3747978800 1.3025311484 0.2373667241 0.7500000000 0.0281672977 10.9066198725 5.3747978800 1.2997814006 0.7644057372 0.7500000000 0.0281760249 9.9187998950 1.7915992933 34.2134591534 0.6962648980 0.2500000000 0.7391517436 5.8008859893 1.7915992933 35.6340319550 0.4077183134 0.2500000000 0.7698009368 10.4086771950 5.3747978800 36.9632717256 0.7306876049 0.7500000000 0.7985562457 3.7302593374 5.3747978800 37.1386922005 0.2626534392 0.7500000000 0.8022850908 -0.1081601629 5.3747978800 39.4254621910 -0.0062768559 0.7500000000 0.8516479708 7.2276911145 5.3747978800 40.0825336063 0.5078593817 0.7500000000 0.8659081513 -0.0310794356 1.7915992933 42.0867379321 -0.0007868759 0.2500000000 0.9091362055 7.0927212996 1.7915992933 42.6708700195 0.4984859266 0.2500000000 0.9218188664 10.8607234312 1.7915992933 44.9845848871 0.7626332759 0.2500000000 0.9718327023 3.3404524486 1.7915992933 44.9873346349 0.2355942628 0.2500000000 0.9718239751 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4403 0.0000 0.0001 14.2689 -0.0000 -0.0218 0.0000 0.8768 0.0000 -0.0000 7.1664 0.0000 0.0002 -0.0000 0.1357 -0.0060 -0.0000 46.2931 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.26891 a2= 7.16640 a3= 46.29311 a.u. a = 90.00000 b = 90.05105 g = 90.00000 deg. axis angle 19.01106 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4403 0.0000 0.0001 14.2689 -0.0000 -0.0218 0.0000 0.8768 0.0000 -0.0000 7.1664 0.0000 0.0002 -0.0000 0.1357 -0.0060 -0.0000 46.2931 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.328272426 5.374797880 12.073656882 0.000000000 2 8.446186332 5.374797880 10.653084081 0.000000000 3 3.838395126 1.791599293 9.323844310 0.000000000 4 10.516812984 1.791599293 9.148423835 0.000000000 5 0.086324517 1.791599293 6.867637754 0.000000000 6 7.019381207 1.791599293 6.204582429 0.000000000 7 0.009243790 5.374797880 4.206362013 0.000000000 8 7.154351021 5.374797880 3.616246016 0.000000000 9 3.386348890 5.374797880 1.302531148 0.000000000 10 10.906619872 5.374797880 1.299781401 0.000000000 11 9.918799895 1.791599293 34.213459153 0.000000000 12 5.800885989 1.791599293 35.634031955 0.000000000 13 10.408677195 5.374797880 36.963271726 0.000000000 14 3.730259337 5.374797880 37.138692201 0.000000000 15 -0.108160163 5.374797880 39.425462191 0.000000000 16 7.227691114 5.374797880 40.082533606 0.000000000 17 -0.031079436 1.791599293 42.086737932 0.000000000 18 7.092721300 1.791599293 42.670870020 0.000000000 19 10.860723431 1.791599293 44.984584887 0.000000000 20 3.340452449 1.791599293 44.987334635 0.000000000 === Symmetrized internal coordinates === 1 0.303735102 0.750000000 0.260848256 2 0.592281687 0.750000000 0.230199063 3 0.269312395 0.250000000 0.201443754 4 0.737346561 0.250000000 0.197714909 5 0.006276856 0.250000000 0.148352029 6 0.492140618 0.250000000 0.134091849 7 0.000786876 0.750000000 0.090863795 8 0.501514073 0.750000000 0.078181134 9 0.237366724 0.750000000 0.028167298 10 0.764405737 0.750000000 0.028176025 11 0.696264898 0.250000000 0.739151744 12 0.407718313 0.250000000 0.769800937 13 0.730687605 0.750000000 0.798556246 14 0.262653439 0.750000000 0.802285091 15 -0.006276856 0.750000000 0.851647971 16 0.507859382 0.750000000 0.865908151 17 -0.000786876 0.250000000 0.909136205 18 0.498485927 0.250000000 0.921818866 19 0.762633276 0.250000000 0.971832702 20 0.235594263 0.250000000 0.971823975 === Lattice parameters === a ,b ,c = 14.26890922 7.16639717 46.29310509 Bohr alpha,beta,gamma = 90.00000000 90.05105337 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 3.5832 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 3.5832 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 59 KNXP,KNYP,KNZP = 19 10 59 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 59 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5135 40941 40941 !pwBS kgp_reduced = 40941 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40941 !kgp = 40941 !kgp_reduced = 40941 !|| ista_kngp, iend_kngp = 1, 2048, mp_kngp = 2048, kngp = 40941 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 628 n_rGpv = 19 10 59 mmdim = 38 20 118 !pwBS: g_list size = 38 20 118 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 113854528 54268864 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 116469952 118061824 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1101 -0.3288 0.0678 -0.2500 -0.3750 0.5000 0.5000 2 -0.1101 -0.1096 0.0678 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5142 5142 6425 !# JJT(=sum(iba)) = 10239 MEAN GRV = 3.99976285 !# pwbs kg_gamma = 0 ! iba( 1) = 5097, nbase( 5097, 1) = 6425 ! iba( 2) = 5142, nbase( 5142, 2) = 5803 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2048, mp_kgpm = 2048, kgpm = 40941 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5097 <> !|| ik = 2 iba( 2) = 5142 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002016981848 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2016981848D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40941 newldg = 13573 Ewald sum = 0.218446066955D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.87100 1 1 2 8 m_XC_cal_potential 0.08700 4 2 3 15 m_ES_Vnonlocal_W 0.04200 8 3 4 11 betar_dot_Psi 0.03900 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03400 42 5 6 2 m_PP_vanderbilt_type 0.01700 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 16 evolve_WFs_in_subspace 0.01200 2 8 9 4 m_PP_local_part 0.01100 1 9 10 12 energy_eigen_values 0.01100 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00400 4 12 13 25 m_CD_mix_pulay 0.00200 1 13 14 23 m_CD_hardpart 0.00100 1 14 15 30 m_CD_wd_chgq 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 3665 90 1 1 ---- TOTAL ENERGY FOR 3665 -TH ITER= -47.967646321535 edel = 0.306373D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.772374577161 HA= 223.594562831764 XC= -21.932950255241 LO= -537.418315184892 NL= 17.570614754208 EW= 218.446066955466 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1639, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 3665) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.48 6 1 2 17 decide_correction_vector 0.05600 21.71 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.28 54 3 4 15 m_ES_Vnonlocal_W 0.04100 15.89 8 4 5 20 prepare_Hloc_phi 0.03900 15.12 6 5 6 11 betar_dot_Psi 0.03000 11.63 10 6 7 8 m_XC_cal_potential 0.02400 9.30 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.04 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.71 6 9 10 22 m_CD_softpart 0.00700 2.71 1 10 Total cputime of ( 3665 )-th iteration 0.25800 / 794.443 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3666 90 1 2 ---- TOTAL ENERGY FOR 3666 -TH ITER= -75.939729801212 edel = -0.279721D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.789906382272 HA= 313.660742810110 XC= -24.247205372622 LO= -637.356063953821 NL= 20.766823377383 EW= 218.446066955466 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 303, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3667 90 1 3 ---- TOTAL ENERGY FOR 3667 -TH ITER= -77.681044531575 edel = -0.174131D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.702835218198 HA= 312.587057260068 XC= -24.385077922329 LO= -635.653145373419 NL= 19.621219330441 EW= 218.446066955466 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3668 90 1 4 ---- TOTAL ENERGY FOR 3668 -TH ITER= -78.181384942994 edel = -0.500340D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.240295948416 HA= 308.171424761420 XC= -24.284333691797 LO= -630.662825874336 NL= 18.907986957836 EW= 218.446066955466 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3669 90 1 5 ---- TOTAL ENERGY FOR 3669 -TH ITER= -78.440341151121 edel = -0.258956D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.347764793410 HA= 304.134958039355 XC= -23.967720416145 LO= -625.049204874013 NL= 17.647794350807 EW= 218.446066955466 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 3669) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06800 24.82 6 1 2 17 decide_correction_vector 0.05700 20.80 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 15.33 54 3 4 15 m_ES_Vnonlocal_W 0.04200 15.33 8 4 5 20 prepare_Hloc_phi 0.04100 14.96 6 5 6 11 betar_dot_Psi 0.03200 11.68 10 6 7 8 m_XC_cal_potential 0.02500 9.12 2 7 8 16 evolve_WFs_in_subspace 0.01300 4.74 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01000 3.65 6 9 10 22 m_CD_softpart 0.00700 2.55 1 10 Total cputime of ( 3669 )-th iteration 0.27400 / 795.495 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3670 90 1 6 ---- TOTAL ENERGY FOR 3670 -TH ITER= -78.470378861781 edel = -0.300377D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.332888216022 HA= 303.410254695859 XC= -23.960851046249 LO= -624.293244476796 NL= 17.594506793916 EW= 218.446066955466 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 3670) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05700 22.01 6 1 2 17 decide_correction_vector 0.05400 20.85 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.22 54 3 4 15 m_ES_Vnonlocal_W 0.04100 15.83 8 4 5 20 prepare_Hloc_phi 0.04100 15.83 6 5 6 11 betar_dot_Psi 0.03000 11.58 10 6 7 8 m_XC_cal_potential 0.02300 8.88 2 7 8 16 evolve_WFs_in_subspace 0.01200 4.63 2 8 9 22 m_CD_softpart 0.00700 2.70 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.32 6 10 Total cputime of ( 3670 )-th iteration 0.25900 / 795.754 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3671 90 1 7 ---- TOTAL ENERGY FOR 3671 -TH ITER= -78.514112251255 edel = -0.437334D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.341371460117 HA= 301.799900261876 XC= -23.964585846373 LO= -622.652247632869 NL= 17.515382550529 EW= 218.446066955466 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3672 90 1 8 ---- TOTAL ENERGY FOR 3672 -TH ITER= -78.529794939324 edel = -0.156827D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.292600377767 HA= 301.119278465166 XC= -23.946407613050 LO= -621.904973079663 NL= 17.463639954990 EW= 218.446066955466 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 368, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3673 90 1 9 ---- TOTAL ENERGY FOR 3673 -TH ITER= -78.579294560585 edel = -0.494996D-01 : SOLVER = SUBMAT + RMM3 KI= 30.186867725648 HA= 297.967192020808 XC= -23.905952706669 LO= -618.694112638850 NL= 17.420644083012 EW= 218.446066955466 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1329, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 3673) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04200 26.42 8 1 2 11 betar_dot_Psi 0.03100 19.50 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 18.24 36 3 4 8 m_XC_cal_potential 0.02300 14.47 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.18 2 5 6 22 m_CD_softpart 0.00700 4.40 1 6 7 12 energy_eigen_values 0.00500 3.14 2 7 8 10 modified_gram_schmidt 0.00200 1.26 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 3673 )-th iteration 0.15900 / 796.433 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3674 90 1 10 ---- TOTAL ENERGY FOR 3674 -TH ITER= -78.591427379754 edel = -0.121328D-01 : SOLVER = SUBMAT + RMM3 KI= 30.133973830009 HA= 296.480038883077 XC= -23.886775824702 LO= -617.163547702640 NL= 17.398816479036 EW= 218.446066955466 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 100, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3675 90 1 11 ---- TOTAL ENERGY FOR 3675 -TH ITER= -78.590819643785 edel = 0.607736D-03 : SOLVER = SUBMAT + RMM3 KI= 30.152129948160 HA= 296.981580721818 XC= -23.893427328257 LO= -617.689501873750 NL= 17.412331932779 EW= 218.446066955466 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2490, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3676 90 1 12 ---- TOTAL ENERGY FOR 3676 -TH ITER= -78.591337090110 edel = -0.517446D-03 : SOLVER = SUBMAT + RMM3 KI= 30.163431944025 HA= 296.548143150347 XC= -23.896943554970 LO= -617.274679112389 NL= 17.422643527412 EW= 218.446066955466 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3257, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3677 90 1 13 ---- TOTAL ENERGY FOR 3677 -TH ITER= -78.600675804464 edel = -0.933871D-02 : SOLVER = SUBMAT + RMM3 KI= 30.133722676292 HA= 295.318513134332 XC= -23.885002564047 LO= -616.028619649932 NL= 17.414643643425 EW= 218.446066955466 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4572, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3678 90 1 14 ---- TOTAL ENERGY FOR 3678 -TH ITER= -78.603599404210 edel = -0.292360D-02 : SOLVER = SUBMAT + RMM3 KI= 30.083273408550 HA= 293.766107551766 XC= -23.864393309305 LO= -614.423504449807 NL= 17.388850439120 EW= 218.446066955466 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4014, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3679 90 1 15 ---- TOTAL ENERGY FOR 3679 -TH ITER= -78.604478854510 edel = -0.879450D-03 : SOLVER = SUBMAT + RMM3 KI= 30.062853703999 HA= 293.708861031600 XC= -23.857378909850 LO= -614.334161498068 NL= 17.369279862343 EW= 218.446066955466 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2948, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3680 90 1 16 ---- TOTAL ENERGY FOR 3680 -TH ITER= -78.604704376113 edel = -0.225522D-03 : SOLVER = SUBMAT + RMM3 KI= 30.060584702006 HA= 293.851221269187 XC= -23.856533835882 LO= -614.477791870929 NL= 17.371748404040 EW= 218.446066955466 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 335, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3681 90 1 17 ---- TOTAL ENERGY FOR 3681 -TH ITER= -78.604778548137 edel = -0.741720D-04 : SOLVER = SUBMAT + RMM3 KI= 30.067242926237 HA= 294.106962356835 XC= -23.859770879745 LO= -614.742553285082 NL= 17.377273378152 EW= 218.446066955466 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3682 90 1 18 ---- TOTAL ENERGY FOR 3682 -TH ITER= -78.604759540816 edel = 0.190073D-04 : SOLVER = SUBMAT + RMM3 KI= 30.066525705724 HA= 294.157204071252 XC= -23.859466346231 LO= -614.792763635901 NL= 17.377673708874 EW= 218.446066955466 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3683 90 1 19 ---- TOTAL ENERGY FOR 3683 -TH ITER= -78.604822416939 edel = -0.628761D-04 : SOLVER = SUBMAT + RMM3 KI= 30.064778523780 HA= 294.083533174522 XC= -23.858568757720 LO= -614.718196493599 NL= 17.377564180613 EW= 218.446066955466 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3684 90 1 20 ---- TOTAL ENERGY FOR 3684 -TH ITER= -78.604859281592 edel = -0.368647D-04 : SOLVER = SUBMAT + RMM3 KI= 30.062772851111 HA= 293.980079353962 XC= -23.857694766560 LO= -614.612799758013 NL= 17.376716082443 EW= 218.446066955466 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3685 90 1 21 ---- TOTAL ENERGY FOR 3685 -TH ITER= -78.604865479077 edel = -0.619749D-05 : SOLVER = SUBMAT + RMM3 KI= 30.061777605339 HA= 293.930987902328 XC= -23.857326708359 LO= -614.562613291215 NL= 17.376242057364 EW= 218.446066955466 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3686 90 1 22 ---- TOTAL ENERGY FOR 3686 -TH ITER= -78.604865104989 edel = 0.374088D-06 : SOLVER = SUBMAT + RMM3 KI= 30.060937771795 HA= 293.900818370907 XC= -23.856979629958 LO= -614.531526683290 NL= 17.375818110091 EW= 218.446066955466 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3687 90 1 23 ---- TOTAL ENERGY FOR 3687 -TH ITER= -78.604866097357 edel = -0.992368D-06 : SOLVER = SUBMAT + RMM3 KI= 30.061131791155 HA= 293.906778286973 XC= -23.857071529725 LO= -614.537762872180 NL= 17.375991270954 EW= 218.446066955466 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3688 90 1 24 ---- TOTAL ENERGY FOR 3688 -TH ITER= -78.604866477229 edel = -0.379872D-06 : SOLVER = SUBMAT + RMM3 KI= 30.061094317333 HA= 293.908115225808 XC= -23.857055915040 LO= -614.539043929175 NL= 17.375956868379 EW= 218.446066955466 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3689 90 1 25 ---- TOTAL ENERGY FOR 3689 -TH ITER= -78.604867115804 edel = -0.638575D-06 : SOLVER = SUBMAT + RMM3 KI= 30.061309776355 HA= 293.919294959618 XC= -23.857141549375 LO= -614.550489176421 NL= 17.376091918553 EW= 218.446066955466 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3690 90 1 26 ---- TOTAL ENERGY FOR 3690 -TH ITER= -78.604867251413 edel = -0.135609D-06 : SOLVER = SUBMAT + RMM3 KI= 30.061527004793 HA= 293.931326083572 XC= -23.857225014761 LO= -614.562735823871 NL= 17.376173543388 EW= 218.446066955466 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3691 90 1 27 ---- TOTAL ENERGY FOR 3691 -TH ITER= -78.604867334040 edel = -0.826275D-07 : SOLVER = SUBMAT + RMM3 KI= 30.061407682747 HA= 293.925485590938 XC= -23.857176970340 LO= -614.556760416775 NL= 17.376109823924 EW= 218.446066955466 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3692 90 1 28 ---- TOTAL ENERGY FOR 3692 -TH ITER= -78.604867359499 edel = -0.254590D-07 : SOLVER = SUBMAT + RMM3 KI= 30.061446226689 HA= 293.927516159606 XC= -23.857191599515 LO= -614.558826521401 NL= 17.376121419657 EW= 218.446066955466 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3693 90 1 29 ---- TOTAL ENERGY FOR 3693 -TH ITER= -78.604867386369 edel = -0.268696D-07 : SOLVER = SUBMAT + RMM3 KI= 30.061460655501 HA= 293.928220124917 XC= -23.857196481702 LO= -614.559551433880 NL= 17.376132793329 EW= 218.446066955466 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3694 90 1 30 ---- TOTAL ENERGY FOR 3694 -TH ITER= -78.604867399109 edel = -0.127397D-07 : SOLVER = SUBMAT + RMM3 KI= 30.061435480406 HA= 293.926691484671 XC= -23.857185947899 LO= -614.557996359619 NL= 17.376120987867 EW= 218.446066955466 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3695 90 1 31 ---- TOTAL ENERGY FOR 3695 -TH ITER= -78.604867406222 edel = -0.711356D-08 : SOLVER = SUBMAT + RMM3 KI= 30.061412559700 HA= 293.925505905447 XC= -23.857176817993 LO= -614.556784502611 NL= 17.376108493768 EW= 218.446066955466 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3696 90 1 32 ---- TOTAL ENERGY FOR 3696 -TH ITER= -78.604867408912 edel = -0.268972D-08 : SOLVER = SUBMAT + RMM3 KI= 30.061412627977 HA= 293.925699369899 XC= -23.857176724865 LO= -614.556974680850 NL= 17.376105043461 EW= 218.446066955466 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3697 90 1 33 ---- TOTAL ENERGY FOR 3697 -TH ITER= -78.604867410481 edel = -0.156868D-08 : SOLVER = SUBMAT + RMM3 KI= 30.061412213985 HA= 293.925751923669 XC= -23.857176544316 LO= -614.557026464290 NL= 17.376104505006 EW= 218.446066955466 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1569D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 3697 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.328272 5.374798 12.073657 -0.000245 0.000000 0.000999 0.001029 !forc 2 11 9.918800 1.791599 34.213459 0.000245 0.000000 -0.000999 0.001029 !forc 3 2 8.446186 5.374798 10.653084 -0.000323 0.000000 0.000697 0.000768 !forc 4 12 5.800886 1.791599 35.634032 0.000323 0.000000 -0.000697 0.000768 !forc 5 3 3.838395 1.791599 9.323844 -0.000150 0.000000 0.000667 0.000684 !forc 6 13 10.408677 5.374798 36.963272 0.000150 0.000000 -0.000667 0.000684 !forc 7 4 10.516813 1.791599 9.148424 -0.000124 0.000000 0.000566 0.000580 !forc 8 14 3.730259 5.374798 37.138692 0.000124 0.000000 -0.000566 0.000580 !forc 9 5 0.086325 1.791599 6.867638 -0.000007 0.000000 0.000541 0.000541 !forc 10 15 -0.108160 5.374798 39.425462 0.000007 0.000000 -0.000541 0.000541 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 40941 newldg = 13573 Ewald sum = 0.218263173955D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 3697) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04300 20.98 8 1 2 11 betar_dot_Psi 0.03800 18.54 12 2 3 8 m_XC_cal_potential 0.03500 17.07 3 3 4 13 m_ES_WF_in_Rspace(1) 0.02900 14.15 42 4 5 26 m_Force_term_drv_of_flmt 0.01500 7.32 1 5 6 16 evolve_WFs_in_subspace 0.01300 6.34 2 6 7 12 energy_eigen_values 0.00900 4.39 4 7 8 22 m_CD_softpart 0.00700 3.41 1 8 9 10 modified_gram_schmidt 0.00400 1.95 4 9 10 25 m_CD_mix_pulay 0.00100 0.49 1 10 Total cputime of ( 3697 )-th iteration 0.20500 / 800.317 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3698 90 2 1 ---- TOTAL ENERGY FOR 3698 -TH ITER= -78.604888781990 edel = -0.213715D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.058212239912 HA= 293.746782502451 XC= -23.855873393054 LO= -614.192203638833 NL= 17.375019552750 EW= 218.263173954784 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 3698) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06100 22.18 6 1 2 17 decide_correction_vector 0.05400 19.64 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04600 16.73 54 3 4 15 m_ES_Vnonlocal_W 0.04200 15.27 8 4 5 20 prepare_Hloc_phi 0.04100 14.91 6 5 6 11 betar_dot_Psi 0.03100 11.27 10 6 7 16 evolve_WFs_in_subspace 0.02300 8.36 2 7 8 8 m_XC_cal_potential 0.02300 8.36 2 8 9 22 m_CD_softpart 0.00800 2.91 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.18 6 10 Total cputime of ( 3698 )-th iteration 0.27500 / 800.592 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3699 90 2 2 ---- TOTAL ENERGY FOR 3699 -TH ITER= -78.604888867180 edel = -0.851901D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.058113592279 HA= 293.737657983474 XC= -23.855840918798 LO= -614.183145193021 NL= 17.375151714102 EW= 218.263173954784 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 3699) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05900 22.78 6 1 2 17 decide_correction_vector 0.05500 21.24 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04500 17.37 54 3 4 15 m_ES_Vnonlocal_W 0.04000 15.44 8 4 5 20 prepare_Hloc_phi 0.03900 15.06 6 5 6 11 betar_dot_Psi 0.03000 11.58 10 6 7 8 m_XC_cal_potential 0.02400 9.27 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.02 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00800 3.09 6 9 10 22 m_CD_softpart 0.00700 2.70 1 10 Total cputime of ( 3699 )-th iteration 0.25900 / 800.851 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3700 90 2 3 ---- TOTAL ENERGY FOR 3700 -TH ITER= -78.604888930687 edel = -0.635071D-07 : SOLVER = SUBMAT + RMM3 KI= 30.058165131260 HA= 293.739210762892 XC= -23.855861790120 LO= -614.184775362330 NL= 17.375198372827 EW= 218.263173954784 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 3700) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.62 8 1 2 11 betar_dot_Psi 0.03100 19.37 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 17.50 36 3 4 8 m_XC_cal_potential 0.02400 15.00 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.12 2 5 6 22 m_CD_softpart 0.00700 4.38 1 6 7 12 energy_eigen_values 0.00600 3.75 2 7 8 10 modified_gram_schmidt 0.00200 1.25 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 3700 )-th iteration 0.16000 / 801.011 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3701 90 2 4 ---- TOTAL ENERGY FOR 3701 -TH ITER= -78.604888981033 edel = -0.503452D-07 : SOLVER = SUBMAT + RMM3 KI= 30.058215353718 HA= 293.741485690531 XC= -23.855879012868 LO= -614.187108166389 NL= 17.375223199192 EW= 218.263173954784 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3702 90 2 5 ---- TOTAL ENERGY FOR 3702 -TH ITER= -78.604889015648 edel = -0.346152D-07 : SOLVER = SUBMAT + RMM3 KI= 30.058291728781 HA= 293.745745677156 XC= -23.855906545239 LO= -614.191475988837 NL= 17.375282157708 EW= 218.263173954784 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3703 90 2 6 ---- TOTAL ENERGY FOR 3703 -TH ITER= -78.604889017353 edel = -0.170485D-08 : SOLVER = SUBMAT + RMM3 KI= 30.058290808276 HA= 293.745665301367 XC= -23.855905506372 LO= -614.191396174805 NL= 17.375282599399 EW= 218.263173954784 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1705D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.964818509807D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 3703 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.327414 5.374798 12.077154 -0.000258 0.000000 0.000930 0.000965 !forc 2 11 9.919658 1.791599 34.209962 0.000258 0.000000 -0.000930 0.000965 !forc 3 2 8.445055 5.374798 10.655523 -0.000271 0.000000 0.000656 0.000710 !forc 4 12 5.802017 1.791599 35.631593 0.000271 0.000000 -0.000656 0.000710 !forc 5 3 3.837869 1.791599 9.326179 -0.000099 0.000000 0.000686 0.000693 !forc 6 13 10.409203 5.374798 36.960937 0.000099 0.000000 -0.000686 0.000693 !forc 7 4 10.516379 1.791599 9.150406 -0.000152 0.000000 0.000569 0.000589 !forc 8 14 3.730693 5.374798 37.136710 0.000152 0.000000 -0.000569 0.000589 !forc 9 6 7.019141 1.791599 6.206371 -0.000084 0.000000 0.000469 0.000477 !forc 10 16 7.227931 5.374798 40.080745 0.000084 0.000000 -0.000469 0.000477 STRESS TENSOR KI 0.0041990768 0.0000000000 0.0000056533 0.0000000000 0.0042311975 -0.0000000000 0.0000056533 -0.0000000000 0.0042692218 STRESS TENSOR G1 -0.0004169271 -0.0000000000 -0.0000044449 -0.0000000000 -0.0004153088 -0.0000000000 -0.0000044449 -0.0000000000 -0.0004264662 STRESS TENSOR G2 0.0002955180 0.0000000000 0.0000029538 0.0000000000 0.0002954565 0.0000000000 0.0000029538 0.0000000000 0.0003012299 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014225448 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014225448 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014225448 STRESS TENSOR XC -0.0015439539 -0.0000000000 -0.0000014910 -0.0000000000 -0.0015423971 -0.0000000000 -0.0000014910 -0.0000000000 -0.0015477811 STRESS TENSOR LO -0.1253094885 -0.0000000000 0.0008158128 -0.0000000000 -0.1272827584 -0.0000000000 0.0008158128 -0.0000000000 0.1209532382 STRESS TENSOR HA 0.0605372646 0.0000000000 -0.0002275178 0.0000000000 0.0613588363 0.0000000000 -0.0002275178 0.0000000000 -0.0598429245 STRESS TENSOR NL 0.0051460631 0.0000000000 -0.0000533178 0.0000000000 0.0051524678 -0.0000000000 -0.0000533178 -0.0000000000 0.0051196980 STRESS TENSOR EW 0.0569671240 0.0000000000 -0.0005428320 0.0000000000 0.0580958651 0.0000000000 -0.0005428320 0.0000000000 -0.0689553720 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000039138 0.0000000000 -0.0000036925 0.0000000000 0.0000132112 0.0000000000 -0.0000036925 0.0000000000 -0.0000039196 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000039138 0.0000000000 -0.0000036925 0.0000000000 0.0000132112 0.0000000000 -0.0000036925 0.0000000000 -0.0000039196 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.32741418 5.37479788 12.07715400 0.3036751 0.7500000 0.2609238 !ion 2 8.44505494 5.37479788 10.65552338 0.5922025 0.7500000 0.2302517 !ion 3 3.83786888 1.79159929 9.32617895 0.2692756 0.2500000 0.2014942 !ion 4 10.51637883 1.79159929 9.15040578 0.7373162 0.2500000 0.1977577 !ion 5 0.08630110 1.79159929 6.86953161 0.0062753 0.2500000 0.1483929 !ion 6 7.01914118 1.79159929 6.20637133 0.4921239 0.2500000 0.1341305 !ion 7 0.00896597 5.37479788 4.20718528 0.0007674 0.7500000 0.0908816 !ion 8 7.15408264 5.37479788 3.61692688 0.5014953 0.7500000 0.0781958 !ion 9 3.38650691 5.37479788 1.30305812 0.2373778 0.7500000 0.0281787 !ion 10 10.90668836 5.37479788 1.30035043 0.7644106 0.7500000 0.0281883 !ion 11 9.91965814 1.79159929 34.20996204 0.6963249 0.2500000 0.7390762 !ion 12 5.80201738 1.79159929 35.63159266 0.4077975 0.2500000 0.7697483 !ion 13 10.40920344 5.37479788 36.96093708 0.7307244 0.7500000 0.7985058 !ion 14 3.73069349 5.37479788 37.13671026 0.2626838 0.7500000 0.8022423 !ion 15 -0.10813674 5.37479788 39.42356833 -0.0062753 0.7500000 0.8516071 !ion 16 7.22793114 5.37479788 40.08074470 0.5078761 0.7500000 0.8658695 !ion 17 -0.03080162 1.79159929 42.08591466 -0.0007674 0.2500000 0.9091184 !ion 18 7.09298968 1.79159929 42.67018916 0.4985047 0.2500000 0.9218042 !ion 19 10.86056542 1.79159929 44.98405792 0.7626222 0.2500000 0.9718213 !ion 20 3.34038396 1.79159929 44.98676561 0.2355894 0.2500000 0.9718117 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05630130 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.004368 0.015317 0.022197 0.069494 0.080744 0.097387 ik = 2 0.028190 0.041223 0.047850 0.097938 0.099523 0.129193 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.04100 8 2 3 11 betar_dot_Psi 0.03100 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02900 36 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01400 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00500 2 8 9 10 modified_gram_schmidt 0.00200 2 9 10 23 m_CD_hardpart 0.00100 1 10 11 30 m_CD_wd_chgq 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303675 0.750000 0.260924 4.3274 5.3748 12.0772 1 1 1 !** 2 0.592202 0.750000 0.230252 8.4451 5.3748 10.6555 1 1 1 !** 3 0.269276 0.250000 0.201494 3.8379 1.7916 9.3262 1 1 1 !** 4 0.737316 0.250000 0.197758 10.5164 1.7916 9.1504 1 1 1 !** 5 0.006275 0.250000 0.148393 0.0863 1.7916 6.8695 1 1 1 !** 6 0.492124 0.250000 0.134130 7.0191 1.7916 6.2064 1 1 1 !** 7 0.000767 0.750000 0.090882 0.0090 5.3748 4.2072 1 1 1 !** 8 0.501495 0.750000 0.078196 7.1541 5.3748 3.6169 1 1 1 !** 9 0.237378 0.750000 0.028179 3.3865 5.3748 1.3031 1 1 1 !** 10 0.764411 0.750000 0.028188 10.9067 5.3748 1.3004 1 1 1 !** 11 0.696325 0.250000 0.739076 9.9197 1.7916 34.2100 1 1 1 !** 12 0.407798 0.250000 0.769748 5.8020 1.7916 35.6316 1 1 1 !** 13 0.730724 0.750000 0.798506 10.4092 5.3748 36.9609 1 1 1 !** 14 0.262684 0.750000 0.802242 3.7307 5.3748 37.1367 1 1 1 !** 15 -0.006275 0.750000 0.851607 -0.1081 5.3748 39.4236 1 1 1 !** 16 0.507876 0.750000 0.865870 7.2279 5.3748 40.0807 1 1 1 !** 17 -0.000767 0.250000 0.909118 -0.0308 1.7916 42.0859 1 1 1 !** 18 0.498505 0.250000 0.921804 7.0930 1.7916 42.6702 1 1 1 !** 19 0.762622 0.250000 0.971821 10.8606 1.7916 44.9841 1 1 1 !** 20 0.235589 0.250000 0.971812 3.3404 1.7916 44.9868 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2689079670 -0.0000000000 -0.0059839093 b_vector -0.0000000000 7.1663971733 -0.0000000000 c_vector -0.0218356460 0.0000000000 46.2930999448 -- stress tensor obtained from iteration_unit_cell 90 -- -0.0000039138 0.0000000000 -0.0000036925 0.0000000000 0.0000132112 0.0000000000 -0.0000036925 0.0000000000 -0.0000039196 -- current cps and pos -- 4.3274141799 5.3747978800 12.0771539985 0.3036750696 0.7500000000 0.2609237916 8.4450549384 5.3747978800 10.6555233759 0.5922024764 0.7500000000 0.2302517454 3.8378688803 1.7915992933 9.3261789513 0.2692755917 0.2500000000 0.2014941813 10.5163788269 1.7915992933 9.1504057782 0.7373161996 0.2500000000 0.1977577182 0.0863010967 1.7915992933 6.8695316110 0.0062752772 0.2500000000 0.1483929391 7.0191411815 1.7915992933 6.2063713323 0.4921238558 0.2500000000 0.1341304895 0.0089659722 5.3747978800 4.2071852846 0.0007674329 0.7500000000 0.0908815759 7.1540826421 5.3747978800 3.6169268756 0.5014952872 0.7500000000 0.0781958387 3.3865069056 5.3747978800 1.3030581169 0.2373778157 0.7500000000 0.0281786825 10.9066883617 5.3747978800 1.3003504251 0.7644105559 0.7500000000 0.0281883173 9.9196581412 1.7915992933 34.2099620370 0.6963249304 0.2500000000 0.7390762084 5.8020173827 1.7915992933 35.6315926596 0.4077975236 0.2500000000 0.7697482546 10.4092034407 5.3747978800 36.9609370842 0.7307244083 0.7500000000 0.7985058187 3.7306934942 5.3747978800 37.1367102573 0.2626838004 0.7500000000 0.8022422818 -0.1081367427 5.3747978800 39.4235683337 -0.0062752772 0.7500000000 0.8516070609 7.2279311395 5.3747978800 40.0807447032 0.5078761442 0.7500000000 0.8658695105 -0.0308016182 1.7915992933 42.0859146601 -0.0007674329 0.2500000000 0.9091184241 7.0929896790 1.7915992933 42.6701891599 0.4985047128 0.2500000000 0.9218041613 10.8605654154 1.7915992933 44.9840579186 0.7626221843 0.2500000000 0.9718213175 3.3403839594 1.7915992933 44.9867656104 0.2355894441 0.2500000000 0.9718116827 -- max. stress : 0.0000132112 -- -- force acting on the unit cell -- a_vector -0.0000558241 -0.0000000000 -0.0000526649 b_vector 0.0000000000 0.0000946766 0.0000000000 c_vector -0.0001708530 0.0000000000 -0.0001813709 !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0007099899 -0.0000000000 0.0007975155 b_vector -0.0000000000 -0.0008359728 0.0000000000 c_vector 0.0025879003 0.0000000000 -0.0070625218 max: 0.0070625218 -- new lattice -- a_vector 14.2696179569 -0.0000000000 -0.0051863938 b_vector -0.0000000000 7.1655612006 -0.0000000000 c_vector -0.0192477457 0.0000000000 46.2860374229 -- new cps and pos -- 4.3283050309 5.3741709004 12.0755534041 0.3036750696 0.7500000000 0.2609237916 8.4460712648 5.3741709004 10.6543695086 0.5922024764 0.7500000000 0.2302517454 3.8385815101 1.7913903001 9.3249706457 0.2692755917 0.2500000000 0.2014941813 10.5174140912 1.7913903001 9.1495971311 0.7373161996 0.2500000000 0.1977577182 0.0866895782 1.7913903001 6.8684885873 0.0062752772 0.2500000000 0.1483929391 7.0198377009 1.7913903001 6.2058165091 0.4921238558 0.2500000000 0.1341304895 0.0092017095 5.3741709004 4.2065440436 0.0007674329 0.7500000000 0.0908815759 7.1546410617 5.3741709004 3.6167745660 0.5014952872 0.7500000000 0.0781958387 3.3867483651 5.3741709004 1.3030484168 0.2373778157 0.7500000000 0.0281786825 10.9073040340 5.3741709004 1.3007609738 0.7644105559 0.7500000000 0.0281883173 9.9220651804 1.7913903001 34.2052976250 0.6963249304 0.2500000000 0.7390762084 5.8042989465 1.7913903001 35.6264815206 0.4077975236 0.2500000000 0.7697482546 10.4117887011 5.3741709004 36.9558803834 0.7307244083 0.7500000000 0.7985058187 3.7329561201 5.3741709004 37.1312538980 0.2626838004 0.7500000000 0.8022422818 -0.1059373239 5.3741709004 39.4175488357 -0.0062752772 0.7500000000 0.8516070609 7.2305325104 5.3741709004 40.0750345200 0.5078761442 0.7500000000 0.8658695105 -0.0284494552 1.7913903001 42.0794933794 -0.0007674329 0.2500000000 0.9091184241 7.0957291496 1.7913903001 42.6640764631 0.4985047128 0.2500000000 0.9218041613 10.8636218462 1.7913903001 44.9778026124 0.7626221843 0.2500000000 0.9718213175 3.3430661773 1.7913903001 44.9800900554 0.2355894441 0.2500000000 0.9718116827 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4403 0.0000 0.0000 14.2696 -0.0000 -0.0192 0.0000 0.8769 0.0000 -0.0000 7.1656 0.0000 0.0002 -0.0000 0.1357 -0.0052 -0.0000 46.2860 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.26962 a2= 7.16556 a3= 46.28604 a.u. a = 90.00000 b = 90.04465 g = 90.00000 deg. axis angle 19.01629 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4403 0.0000 0.0000 14.2696 -0.0000 -0.0192 0.0000 0.8769 0.0000 -0.0000 7.1656 0.0000 0.0002 -0.0000 0.1357 -0.0052 -0.0000 46.2860 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.328305031 5.374170900 12.075553404 0.000000000 2 8.446071265 5.374170900 10.654369509 0.000000000 3 3.838581510 1.791390300 9.324970646 0.000000000 4 10.517414091 1.791390300 9.149597131 0.000000000 5 0.086689578 1.791390300 6.868488587 0.000000000 6 7.019837701 1.791390300 6.205816509 0.000000000 7 0.009201710 5.374170900 4.206544044 0.000000000 8 7.154641062 5.374170900 3.616774566 0.000000000 9 3.386748365 5.374170900 1.303048417 0.000000000 10 10.907304034 5.374170900 1.300760974 0.000000000 11 9.922065180 1.791390300 34.205297625 0.000000000 12 5.804298947 1.791390300 35.626481521 0.000000000 13 10.411788701 5.374170900 36.955880383 0.000000000 14 3.732956120 5.374170900 37.131253898 0.000000000 15 -0.105937324 5.374170900 39.417548836 0.000000000 16 7.230532510 5.374170900 40.075034520 0.000000000 17 -0.028449455 1.791390300 42.079493379 0.000000000 18 7.095729150 1.791390300 42.664076463 0.000000000 19 10.863621846 1.791390300 44.977802612 0.000000000 20 3.343066177 1.791390300 44.980090055 0.000000000 === Symmetrized internal coordinates === 1 0.303675070 0.750000000 0.260923792 2 0.592202476 0.750000000 0.230251745 3 0.269275592 0.250000000 0.201494181 4 0.737316200 0.250000000 0.197757718 5 0.006275277 0.250000000 0.148392939 6 0.492123856 0.250000000 0.134130490 7 0.000767433 0.750000000 0.090881576 8 0.501495287 0.750000000 0.078195839 9 0.237377816 0.750000000 0.028178682 10 0.764410556 0.750000000 0.028188317 11 0.696324930 0.250000000 0.739076208 12 0.407797524 0.250000000 0.769748255 13 0.730724408 0.750000000 0.798505819 14 0.262683800 0.750000000 0.802242282 15 -0.006275277 0.750000000 0.851607061 16 0.507876144 0.750000000 0.865869510 17 -0.000767433 0.250000000 0.909118424 18 0.498504713 0.250000000 0.921804161 19 0.762622184 0.250000000 0.971821318 20 0.235589444 0.250000000 0.971811683 === Lattice parameters === a ,b ,c = 14.26961890 7.16556120 46.28604142 Bohr alpha,beta,gamma = 90.00000000 90.04465063 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 3.5828 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 3.5828 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 59 KNXP,KNYP,KNZP = 19 10 59 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 59 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5135 40941 40941 !pwBS kgp_reduced = 40941 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40941 !kgp = 40941 !kgp_reduced = 40941 !|| ista_kngp, iend_kngp = 1, 2048, mp_kngp = 2048, kngp = 40941 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 628 n_rGpv = 19 10 59 mmdim = 38 20 118 !pwBS: g_list size = 38 20 118 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 118089536 113855488 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 118078080 118672384 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1101 -0.3288 0.0678 -0.2500 -0.3750 0.5000 0.5000 2 -0.1101 -0.1096 0.0678 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5142 5142 6425 !# JJT(=sum(iba)) = 10237 MEAN GRV = 3.99984004 !# pwbs kg_gamma = 0 ! iba( 1) = 5095, nbase( 5095, 1) = 6425 ! iba( 2) = 5142, nbase( 5142, 2) = 5803 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2048, mp_kgpm = 2048, kgpm = 40941 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5095 <> !|| ik = 2 iba( 2) = 5142 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002017424479 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2017424479D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40941 newldg = 13573 Ewald sum = 0.218232324883D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.87200 1 1 2 8 m_XC_cal_potential 0.08700 4 2 3 15 m_ES_Vnonlocal_W 0.04100 8 3 4 11 betar_dot_Psi 0.03700 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03400 42 5 6 2 m_PP_vanderbilt_type 0.01700 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 16 evolve_WFs_in_subspace 0.01400 2 8 9 4 m_PP_local_part 0.01000 1 9 10 12 energy_eigen_values 0.01000 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00400 4 12 13 23 m_CD_hardpart 0.00100 1 13 14 1 m_IS_symm_check_of_pos 0.00100 1 14 15 30 m_CD_wd_chgq 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 3704 91 1 1 ---- TOTAL ENERGY FOR 3704 -TH ITER= -48.000756524958 edel = 0.306041D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.710653867014 HA= 223.323021766709 XC= -21.928974308197 LO= -536.934452120617 NL= 17.596669387493 EW= 218.232324882638 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1717, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 3704) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.31 6 1 2 17 decide_correction_vector 0.05400 20.77 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.15 54 3 4 15 m_ES_Vnonlocal_W 0.04200 16.15 8 4 5 20 prepare_Hloc_phi 0.04000 15.38 6 5 6 11 betar_dot_Psi 0.03100 11.92 10 6 7 8 m_XC_cal_potential 0.02400 9.23 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.00 2 8 9 22 m_CD_softpart 0.00800 3.08 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.31 6 10 Total cputime of ( 3704 )-th iteration 0.26000 / 802.828 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3705 91 1 2 ---- TOTAL ENERGY FOR 3705 -TH ITER= -75.954106549859 edel = -0.279534D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.752959436231 HA= 313.770185131670 XC= -24.244295897336 LO= -637.191233263707 NL= 20.725953160645 EW= 218.232324882638 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 341, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3706 91 1 3 ---- TOTAL ENERGY FOR 3706 -TH ITER= -77.691315311645 edel = -0.173721D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.705554402412 HA= 312.225404382562 XC= -24.387316034174 LO= -635.086646671380 NL= 19.619363726296 EW= 218.232324882638 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3707 91 1 4 ---- TOTAL ENERGY FOR 3707 -TH ITER= -78.185970122456 edel = -0.494655D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.241785475049 HA= 307.852944108424 XC= -24.285373134951 LO= -630.136079827859 NL= 18.908428374243 EW= 218.232324882638 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3708 91 1 5 ---- TOTAL ENERGY FOR 3708 -TH ITER= -78.441165030471 edel = -0.255195D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.348864866215 HA= 303.914410588688 XC= -23.968289139133 LO= -624.618751593755 NL= 17.650275364877 EW= 218.232324882638 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3709 91 1 6 ---- TOTAL ENERGY FOR 3709 -TH ITER= -78.469924037734 edel = -0.287590D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.333824447964 HA= 303.225161328415 XC= -23.961214212970 LO= -623.895977449738 NL= 17.595956965957 EW= 218.232324882638 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3710 91 1 7 ---- TOTAL ENERGY FOR 3710 -TH ITER= -78.515109870741 edel = -0.451858D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.338966909115 HA= 301.550338332518 XC= -23.963782580466 LO= -622.186358843373 NL= 17.513401428828 EW= 218.232324882638 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3711 91 1 8 ---- TOTAL ENERGY FOR 3711 -TH ITER= -78.530929198580 edel = -0.158193D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.289164227873 HA= 300.856234578923 XC= -23.945226574126 LO= -621.424845639010 NL= 17.461419325122 EW= 218.232324882638 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 368, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3712 91 1 9 ---- TOTAL ENERGY FOR 3712 -TH ITER= -78.579126276467 edel = -0.481971D-01 : SOLVER = SUBMAT + RMM3 KI= 30.184030401303 HA= 297.769908726211 XC= -23.904864654639 LO= -618.279610792324 NL= 17.419085160344 EW= 218.232324882638 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1348, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 3712) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.16 8 1 2 11 betar_dot_Psi 0.03100 19.50 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 17.61 36 3 4 8 m_XC_cal_potential 0.02400 15.09 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.81 2 5 6 22 m_CD_softpart 0.00700 4.40 1 6 7 12 energy_eigen_values 0.00400 2.52 2 7 8 10 modified_gram_schmidt 0.00300 1.89 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 3712 )-th iteration 0.15900 / 804.808 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3713 91 1 10 ---- TOTAL ENERGY FOR 3713 -TH ITER= -78.591248133023 edel = -0.121219D-01 : SOLVER = SUBMAT + RMM3 KI= 30.132469148307 HA= 296.304625726139 XC= -23.886162652563 LO= -616.772601130715 NL= 17.398095893172 EW= 218.232324882638 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 152, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3714 91 1 11 ---- TOTAL ENERGY FOR 3714 -TH ITER= -78.591152311286 edel = 0.958217D-04 : SOLVER = SUBMAT + RMM3 KI= 30.151861464489 HA= 296.734770151217 XC= -23.893347642000 LO= -617.229578879499 NL= 17.412817711870 EW= 218.232324882638 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2569, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3715 91 1 12 ---- TOTAL ENERGY FOR 3715 -TH ITER= -78.592381435400 edel = -0.122912D-02 : SOLVER = SUBMAT + RMM3 KI= 30.163372095713 HA= 296.218160840572 XC= -23.896990899812 LO= -616.733199780837 NL= 17.423951426326 EW= 218.232324882638 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3456, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3716 91 1 13 ---- TOTAL ENERGY FOR 3716 -TH ITER= -78.601264383067 edel = -0.888295D-02 : SOLVER = SUBMAT + RMM3 KI= 30.130123649865 HA= 294.974172551375 XC= -23.883574774539 LO= -615.467590031802 NL= 17.413279339396 EW= 218.232324882638 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4565, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 3716) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 22.86 8 1 2 11 betar_dot_Psi 0.03100 17.71 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 15.43 36 3 4 8 m_XC_cal_potential 0.02400 13.71 2 4 5 10 modified_gram_schmidt 0.01700 9.71 2 5 6 16 evolve_WFs_in_subspace 0.01200 6.86 2 6 7 22 m_CD_softpart 0.00700 4.00 1 7 8 12 energy_eigen_values 0.00600 3.43 2 8 9 25 m_CD_mix_pulay 0.00100 0.57 1 9 Total cputime of ( 3716 )-th iteration 0.17500 / 805.463 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3717 91 1 14 ---- TOTAL ENERGY FOR 3717 -TH ITER= -78.603496953547 edel = -0.223257D-02 : SOLVER = SUBMAT + RMM3 KI= 30.078614485055 HA= 293.498546962953 XC= -23.862541324751 LO= -613.936677189150 NL= 17.386235229708 EW= 218.232324882638 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3930, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 3717) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.00 8 1 2 11 betar_dot_Psi 0.03100 19.37 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02400 15.00 36 3 4 8 m_XC_cal_potential 0.02400 15.00 2 4 5 16 evolve_WFs_in_subspace 0.01200 7.50 2 5 6 22 m_CD_softpart 0.00700 4.38 1 6 7 12 energy_eigen_values 0.00500 3.12 2 7 8 10 modified_gram_schmidt 0.00300 1.88 2 8 9 25 m_CD_mix_pulay 0.00100 0.62 1 9 Total cputime of ( 3717 )-th iteration 0.16000 / 805.623 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3718 91 1 15 ---- TOTAL ENERGY FOR 3718 -TH ITER= -78.604559851409 edel = -0.106290D-02 : SOLVER = SUBMAT + RMM3 KI= 30.064115198221 HA= 293.593623551112 XC= -23.857868092496 LO= -614.006443212370 NL= 17.369687821486 EW= 218.232324882638 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2864, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3719 91 1 16 ---- TOTAL ENERGY FOR 3719 -TH ITER= -78.604729746536 edel = -0.169895D-03 : SOLVER = SUBMAT + RMM3 KI= 30.061565214982 HA= 293.710751892310 XC= -23.856937391527 LO= -614.124357797786 NL= 17.371923452848 EW= 218.232324882638 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 180, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3720 91 1 17 ---- TOTAL ENERGY FOR 3720 -TH ITER= -78.604746083129 edel = -0.163366D-04 : SOLVER = SUBMAT + RMM3 KI= 30.068416311283 HA= 293.941092182573 XC= -23.860224163954 LO= -614.364166217010 NL= 17.377810921341 EW= 218.232324882638 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3721 91 1 18 ---- TOTAL ENERGY FOR 3721 -TH ITER= -78.604767988417 edel = -0.219053D-04 : SOLVER = SUBMAT + RMM3 KI= 30.065893074335 HA= 293.931827083679 XC= -23.859203153721 LO= -614.352973011663 NL= 17.377363136316 EW= 218.232324882638 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3722 91 1 19 ---- TOTAL ENERGY FOR 3722 -TH ITER= -78.604820635932 edel = -0.526475D-04 : SOLVER = SUBMAT + RMM3 KI= 30.064660935114 HA= 293.873651929525 XC= -23.858521389092 LO= -614.294521955989 NL= 17.377584961873 EW= 218.232324882638 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3723 91 1 20 ---- TOTAL ENERGY FOR 3723 -TH ITER= -78.604858475768 edel = -0.378398D-04 : SOLVER = SUBMAT + RMM3 KI= 30.062023797401 HA= 293.759224387472 XC= -23.857394574406 LO= -614.177337827453 NL= 17.376300858581 EW= 218.232324882638 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3724 91 1 21 ---- TOTAL ENERGY FOR 3724 -TH ITER= -78.604863085597 edel = -0.460983D-05 : SOLVER = SUBMAT + RMM3 KI= 30.061268095794 HA= 293.714542227803 XC= -23.857124151446 LO= -614.131907981435 NL= 17.376033841048 EW= 218.232324882638 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3725 91 1 22 ---- TOTAL ENERGY FOR 3725 -TH ITER= -78.604862492897 edel = 0.592701D-06 : SOLVER = SUBMAT + RMM3 KI= 30.060465978680 HA= 293.688816268429 XC= -23.856793632248 LO= -614.105276917213 NL= 17.375600926817 EW= 218.232324882638 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3726 91 1 23 ---- TOTAL ENERGY FOR 3726 -TH ITER= -78.604863703918 edel = -0.121102D-05 : SOLVER = SUBMAT + RMM3 KI= 30.060730162447 HA= 293.696329588234 XC= -23.856914028626 LO= -614.113162597877 NL= 17.375828289265 EW= 218.232324882638 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3727 91 1 24 ---- TOTAL ENERGY FOR 3727 -TH ITER= -78.604864130623 edel = -0.426704D-06 : SOLVER = SUBMAT + RMM3 KI= 30.060697287224 HA= 293.697964981237 XC= -23.856901299199 LO= -614.114762943922 NL= 17.375812961400 EW= 218.232324882638 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3728 91 1 25 ---- TOTAL ENERGY FOR 3728 -TH ITER= -78.604864668093 edel = -0.537470D-06 : SOLVER = SUBMAT + RMM3 KI= 30.060830401519 HA= 293.705901615298 XC= -23.856955032642 LO= -614.122872073016 NL= 17.375905538110 EW= 218.232324882638 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3729 91 1 26 ---- TOTAL ENERGY FOR 3729 -TH ITER= -78.604864894569 edel = -0.226476D-06 : SOLVER = SUBMAT + RMM3 KI= 30.061160453517 HA= 293.724487034376 XC= -23.857085578864 LO= -614.141806571847 NL= 17.376054885611 EW= 218.232324882638 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3730 91 1 27 ---- TOTAL ENERGY FOR 3730 -TH ITER= -78.604865017930 edel = -0.123361D-06 : SOLVER = SUBMAT + RMM3 KI= 30.061037141084 HA= 293.718623132409 XC= -23.857035799566 LO= -614.135799466810 NL= 17.375985092314 EW= 218.232324882638 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3731 91 1 28 ---- TOTAL ENERGY FOR 3731 -TH ITER= -78.604865043567 edel = -0.256367D-07 : SOLVER = SUBMAT + RMM3 KI= 30.061030487033 HA= 293.717831360410 XC= -23.857033414213 LO= -614.134995976221 NL= 17.375977616787 EW= 218.232324882638 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3732 91 1 29 ---- TOTAL ENERGY FOR 3732 -TH ITER= -78.604865056914 edel = -0.133471D-07 : SOLVER = SUBMAT + RMM3 KI= 30.061058280141 HA= 293.719129606192 XC= -23.857043705267 LO= -614.136332979182 NL= 17.375998858565 EW= 218.232324882638 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3733 91 1 30 ---- TOTAL ENERGY FOR 3733 -TH ITER= -78.604865070743 edel = -0.138298D-07 : SOLVER = SUBMAT + RMM3 KI= 30.061029581291 HA= 293.717570493320 XC= -23.857032186733 LO= -614.134747027104 NL= 17.375989185845 EW= 218.232324882638 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 3733) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04200 24.14 8 1 2 11 betar_dot_Psi 0.03500 20.11 10 2 3 13 m_ES_WF_in_Rspace(1) 0.03000 17.24 36 3 4 8 m_XC_cal_potential 0.02400 13.79 2 4 5 16 evolve_WFs_in_subspace 0.02100 12.07 2 5 6 22 m_CD_softpart 0.00700 4.02 1 6 7 12 energy_eigen_values 0.00500 2.87 2 7 8 10 modified_gram_schmidt 0.00300 1.72 2 8 9 23 m_CD_hardpart 0.00100 0.57 1 9 10 25 m_CD_mix_pulay 0.00100 0.57 1 10 Total cputime of ( 3733 )-th iteration 0.17400 / 808.211 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3734 91 1 31 ---- TOTAL ENERGY FOR 3734 -TH ITER= -78.604865074261 edel = -0.351723D-08 : SOLVER = SUBMAT + RMM3 KI= 30.061011817491 HA= 293.716367869365 XC= -23.857025076266 LO= -614.133527383824 NL= 17.375982816336 EW= 218.232324882638 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 3734) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.47 8 1 2 11 betar_dot_Psi 0.03100 19.25 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 16.77 36 3 4 8 m_XC_cal_potential 0.02300 14.29 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.07 2 5 6 22 m_CD_softpart 0.00700 4.35 1 6 7 12 energy_eigen_values 0.00500 3.11 2 7 8 10 modified_gram_schmidt 0.00300 1.86 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 10 25 m_CD_mix_pulay 0.00100 0.62 1 10 Total cputime of ( 3734 )-th iteration 0.16100 / 808.372 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3735 91 1 32 ---- TOTAL ENERGY FOR 3735 -TH ITER= -78.604865076854 edel = -0.259321D-08 : SOLVER = SUBMAT + RMM3 KI= 30.061009086201 HA= 293.716375171574 XC= -23.857023999142 LO= -614.133529647727 NL= 17.375979429603 EW= 218.232324882638 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3736 91 1 33 ---- TOTAL ENERGY FOR 3736 -TH ITER= -78.604865078626 edel = -0.177199D-08 : SOLVER = SUBMAT + RMM3 KI= 30.061016343520 HA= 293.716784985616 XC= -23.857026828919 LO= -614.133947897572 NL= 17.375983436092 EW= 218.232324882638 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1772D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.100869653385D-02 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 3736 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.328305 5.374171 12.075553 -0.000257 0.000000 0.000975 0.001009 !forc 2 11 9.922065 1.791390 34.205298 0.000257 0.000000 -0.000975 0.001009 !forc 3 2 8.446071 5.374171 10.654370 -0.000301 0.000000 0.000682 0.000745 !forc 4 12 5.804299 1.791390 35.626482 0.000301 0.000000 -0.000682 0.000745 !forc 5 3 3.838582 1.791390 9.324971 -0.000134 0.000000 0.000681 0.000694 !forc 6 13 10.411789 5.374171 36.955880 0.000134 0.000000 -0.000681 0.000694 !forc 7 4 10.517414 1.791390 9.149597 -0.000136 0.000000 0.000571 0.000587 !forc 8 14 3.732956 5.374171 37.131254 0.000136 0.000000 -0.000571 0.000587 !forc 9 5 0.086690 1.791390 6.868489 -0.000030 0.000000 0.000510 0.000510 !forc 10 15 -0.105937 5.374171 39.417549 0.000030 0.000000 -0.000510 0.000510 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 40941 newldg = 13573 Ewald sum = 0.218051658403D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 3736) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 19.81 8 1 2 11 betar_dot_Psi 0.03700 17.87 12 2 3 8 m_XC_cal_potential 0.03600 17.39 3 3 4 13 m_ES_WF_in_Rspace(1) 0.03300 15.94 42 4 5 26 m_Force_term_drv_of_flmt 0.01600 7.73 1 5 6 16 evolve_WFs_in_subspace 0.01400 6.76 2 6 7 12 energy_eigen_values 0.00900 4.35 4 7 8 22 m_CD_softpart 0.00700 3.38 1 8 9 10 modified_gram_schmidt 0.00400 1.93 4 9 10 25 m_CD_mix_pulay 0.00100 0.48 1 10 Total cputime of ( 3736 )-th iteration 0.20700 / 808.739 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3737 91 2 1 ---- TOTAL ENERGY FOR 3737 -TH ITER= -78.604885859692 edel = -0.207811D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.057863030835 HA= 293.539381033716 XC= -23.855741993348 LO= -613.772963006727 NL= 17.374916672848 EW= 218.051658402984 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 3737) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05900 22.78 6 1 2 17 decide_correction_vector 0.05400 20.85 6 2 3 15 m_ES_Vnonlocal_W 0.04100 15.83 8 3 4 20 prepare_Hloc_phi 0.04000 15.44 6 4 5 13 m_ES_WF_in_Rspace(1) 0.03900 15.06 54 5 6 11 betar_dot_Psi 0.03100 11.97 10 6 7 8 m_XC_cal_potential 0.02300 8.88 2 7 8 16 evolve_WFs_in_subspace 0.01200 4.63 2 8 9 22 m_CD_softpart 0.00800 3.09 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.32 6 10 Total cputime of ( 3737 )-th iteration 0.25900 / 808.999 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3738 91 2 2 ---- TOTAL ENERGY FOR 3738 -TH ITER= -78.604885933395 edel = -0.737033D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.057763870629 HA= 293.530524659108 XC= -23.855709307274 LO= -613.764167531520 NL= 17.375043972677 EW= 218.051658402984 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 3738) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06500 23.72 6 1 2 17 decide_correction_vector 0.05900 21.53 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 16.06 54 3 4 15 m_ES_Vnonlocal_W 0.04400 16.06 8 4 5 20 prepare_Hloc_phi 0.04200 15.33 6 5 6 11 betar_dot_Psi 0.03300 12.04 10 6 7 8 m_XC_cal_potential 0.02400 8.76 2 7 8 16 evolve_WFs_in_subspace 0.01300 4.74 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.55 6 9 10 22 m_CD_softpart 0.00700 2.55 1 10 Total cputime of ( 3738 )-th iteration 0.27400 / 809.272 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3739 91 2 3 ---- TOTAL ENERGY FOR 3739 -TH ITER= -78.604885997837 edel = -0.644417D-07 : SOLVER = SUBMAT + RMM3 KI= 30.057814647588 HA= 293.532134486581 XC= -23.855729931673 LO= -613.765852660230 NL= 17.375089056913 EW= 218.051658402984 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 8 Subroutines ( 3739) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.16 8 1 2 11 betar_dot_Psi 0.03100 19.50 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 17.61 36 3 4 8 m_XC_cal_potential 0.02400 15.09 2 4 5 16 evolve_WFs_in_subspace 0.01200 7.55 2 5 6 22 m_CD_softpart 0.00700 4.40 1 6 7 12 energy_eigen_values 0.00600 3.77 2 7 8 10 modified_gram_schmidt 0.00200 1.26 2 8 Total cputime of ( 3739 )-th iteration 0.15900 / 809.431 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3740 91 2 4 ---- TOTAL ENERGY FOR 3740 -TH ITER= -78.604886048094 edel = -0.502566D-07 : SOLVER = SUBMAT + RMM3 KI= 30.057865171500 HA= 293.534397334716 XC= -23.855747319074 LO= -613.768173444646 NL= 17.375113806427 EW= 218.051658402984 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3741 91 2 5 ---- TOTAL ENERGY FOR 3741 -TH ITER= -78.604886083304 edel = -0.352102D-07 : SOLVER = SUBMAT + RMM3 KI= 30.057941742924 HA= 293.538595138815 XC= -23.855774980798 LO= -613.772478910837 NL= 17.375172523610 EW= 218.051658402984 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3742 91 2 6 ---- TOTAL ENERGY FOR 3742 -TH ITER= -78.604886084966 edel = -0.166256D-08 : SOLVER = SUBMAT + RMM3 KI= 30.057940066295 HA= 293.538543824970 XC= -23.855773652118 LO= -613.772427074902 NL= 17.375172347806 EW= 218.051658402984 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1663D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.946116134616D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 3742 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.327407 5.374171 12.078968 -0.000256 0.000000 0.000911 0.000946 !forc 2 11 9.922963 1.791390 34.201883 0.000256 0.000000 -0.000911 0.000946 !forc 3 2 8.445019 5.374171 10.656755 -0.000267 0.000000 0.000649 0.000702 !forc 4 12 5.805351 1.791390 35.624096 0.000267 0.000000 -0.000649 0.000702 !forc 5 3 3.838112 1.791390 9.327355 -0.000098 0.000000 0.000680 0.000687 !forc 6 13 10.412259 5.374171 36.953496 0.000098 0.000000 -0.000680 0.000687 !forc 7 4 10.516938 1.791390 9.151596 -0.000155 0.000000 0.000565 0.000585 !forc 8 14 3.733432 5.374171 37.129255 0.000155 0.000000 -0.000565 0.000585 !forc 9 6 7.019571 1.791390 6.207523 -0.000091 0.000000 0.000465 0.000474 !forc 10 16 7.230800 5.374171 40.073328 0.000091 0.000000 -0.000465 0.000474 STRESS TENSOR KI 0.0041997933 0.0000000000 0.0000056046 0.0000000000 0.0042323976 0.0000000000 0.0000056046 0.0000000000 0.0042699439 STRESS TENSOR G1 -0.0004170134 -0.0000000000 -0.0000044461 -0.0000000000 -0.0004153973 -0.0000000000 -0.0000044461 -0.0000000000 -0.0004265419 STRESS TENSOR G2 0.0002955796 0.0000000000 0.0000029546 0.0000000000 0.0002955198 0.0000000000 0.0000029546 0.0000000000 0.0003012838 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014228504 -0.0000000000 0.0000000000 -0.0000000000 -0.0014228504 -0.0000000000 0.0000000000 -0.0000000000 -0.0014228504 STRESS TENSOR XC -0.0015442842 -0.0000000000 -0.0000014915 -0.0000000000 -0.0015427279 -0.0000000000 -0.0000014915 -0.0000000000 -0.0015481085 STRESS TENSOR LO -0.1252469689 -0.0000000000 0.0008025783 -0.0000000000 -0.1272222824 -0.0000000000 0.0008025783 -0.0000000000 0.1208899794 STRESS TENSOR HA 0.0605062770 0.0000000000 -0.0002209539 0.0000000000 0.0613286783 0.0000000000 -0.0002209539 0.0000000000 -0.0598120088 STRESS TENSOR NL 0.0051470773 0.0000000000 -0.0000533493 0.0000000000 0.0051535288 0.0000000000 -0.0000533493 0.0000000000 0.0051209131 STRESS TENSOR EW 0.0569339943 0.0000000000 -0.0005361168 0.0000000000 0.0580638416 0.0000000000 -0.0005361168 0.0000000000 -0.0689247924 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000041113 0.0000000000 -0.0000037286 0.0000000000 0.0000134360 -0.0000000000 -0.0000037286 -0.0000000000 -0.0000040733 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000041113 0.0000000000 -0.0000037286 0.0000000000 0.0000134360 -0.0000000000 -0.0000037286 -0.0000000000 -0.0000040733 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.32740674 5.37417090 12.07896765 0.3036122 0.7500000 0.2609975 !ion 2 8.44501902 5.37417090 10.65675520 0.5921288 0.7500000 0.2303033 !ion 3 3.83811158 1.79139030 9.32735473 0.2692427 0.2500000 0.2015457 !ion 4 10.51693778 1.79139030 9.15159628 0.7372829 0.2500000 0.1978009 !ion 5 0.08658486 1.79139030 6.87027189 0.0062680 0.2500000 0.1484315 !ion 6 7.01957056 1.79139030 6.20752325 0.4921052 0.2500000 0.1341674 !ion 7 0.00899396 5.37417090 4.20746138 0.0007529 0.7500000 0.0909014 !ion 8 7.15443805 5.37417090 3.61756735 0.5014811 0.7500000 0.0782130 !ion 9 3.38681717 5.37417090 1.30346945 0.2373826 0.7500000 0.0281878 !ion 10 10.90729841 5.37417090 1.30122965 0.7644102 0.7500000 0.0281984 !ion 11 9.92296347 1.79139030 34.20188338 0.6963878 0.2500000 0.7390025 !ion 12 5.80535120 1.79139030 35.62409583 0.4078712 0.2500000 0.7696967 !ion 13 10.41225863 5.37417090 36.95349630 0.7307573 0.7500000 0.7984543 !ion 14 3.73343243 5.37417090 37.12925475 0.2627171 0.7500000 0.8021991 !ion 15 -0.10583261 5.37417090 39.41576554 -0.0062680 0.7500000 0.8515685 !ion 16 7.23079965 5.37417090 40.07332778 0.5078948 0.7500000 0.8658326 !ion 17 -0.02824171 1.79139030 42.07857604 -0.0007529 0.2500000 0.9090986 !ion 18 7.09593216 1.79139030 42.66328368 0.4985189 0.2500000 0.9217870 !ion 19 10.86355304 1.79139030 44.97738158 0.7626174 0.2500000 0.9718122 !ion 20 3.34307180 1.79139030 44.97962138 0.2355898 0.2500000 0.9718016 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05537966 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.004421 0.015357 0.022234 0.069548 0.080796 0.097440 ik = 2 0.028238 0.041260 0.047890 0.098006 0.099601 0.129207 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07400 3 1 2 15 m_ES_Vnonlocal_W 0.04100 8 2 3 11 betar_dot_Psi 0.03000 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02700 36 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01400 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00500 2 8 9 10 modified_gram_schmidt 0.00300 2 9 10 23 m_CD_hardpart 0.00100 1 10 11 30 m_CD_wd_chgq 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303612 0.750000 0.260998 4.3274 5.3742 12.0790 1 1 1 !** 2 0.592129 0.750000 0.230303 8.4450 5.3742 10.6568 1 1 1 !** 3 0.269243 0.250000 0.201546 3.8381 1.7914 9.3274 1 1 1 !** 4 0.737283 0.250000 0.197801 10.5169 1.7914 9.1516 1 1 1 !** 5 0.006268 0.250000 0.148431 0.0866 1.7914 6.8703 1 1 1 !** 6 0.492105 0.250000 0.134167 7.0196 1.7914 6.2075 1 1 1 !** 7 0.000753 0.750000 0.090901 0.0090 5.3742 4.2075 1 1 1 !** 8 0.501481 0.750000 0.078213 7.1544 5.3742 3.6176 1 1 1 !** 9 0.237383 0.750000 0.028188 3.3868 5.3742 1.3035 1 1 1 !** 10 0.764410 0.750000 0.028198 10.9073 5.3742 1.3012 1 1 1 !** 11 0.696388 0.250000 0.739002 9.9230 1.7914 34.2019 1 1 1 !** 12 0.407871 0.250000 0.769697 5.8054 1.7914 35.6241 1 1 1 !** 13 0.730757 0.750000 0.798454 10.4123 5.3742 36.9535 1 1 1 !** 14 0.262717 0.750000 0.802199 3.7334 5.3742 37.1293 1 1 1 !** 15 -0.006268 0.750000 0.851569 -0.1058 5.3742 39.4158 1 1 1 !** 16 0.507895 0.750000 0.865833 7.2308 5.3742 40.0733 1 1 1 !** 17 -0.000753 0.250000 0.909099 -0.0282 1.7914 42.0786 1 1 1 !** 18 0.498519 0.250000 0.921787 7.0959 1.7914 42.6633 1 1 1 !** 19 0.762617 0.250000 0.971812 10.8636 1.7914 44.9774 1 1 1 !** 20 0.235590 0.250000 0.971802 3.3431 1.7914 44.9796 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2696179569 -0.0000000000 -0.0051863938 b_vector -0.0000000000 7.1655612006 -0.0000000000 c_vector -0.0192477457 0.0000000000 46.2860374229 -- stress tensor obtained from iteration_unit_cell 91 -- -0.0000041113 0.0000000000 -0.0000037286 0.0000000000 0.0000134360 -0.0000000000 -0.0000037286 -0.0000000000 -0.0000040733 -- current cps and pos -- 4.3274067436 5.3741709004 12.0789676495 0.3036122180 0.7500000000 0.2609975486 8.4450190159 5.3741709004 10.6567551954 0.5921288054 0.7500000000 0.2303032794 3.8381115766 1.7913903001 9.3273547332 0.2692427287 0.2500000000 0.2015456853 10.5169377789 1.7913903001 9.1515962759 0.7372828784 0.2500000000 0.1978009055 0.0865848607 1.7913903001 6.8702718856 0.0062679906 0.2500000000 0.1484314661 7.0195705614 1.7913903001 6.2075232510 0.4921051847 0.2500000000 0.1341673612 0.0089939638 5.3741709004 4.2074613829 0.0007529011 0.7500000000 0.0909013932 7.1544380474 5.3741709004 3.6175673464 0.5014810833 0.7500000000 0.0782129650 3.3868171698 5.3741709004 1.3034694492 0.2373826497 0.7500000000 0.0281877793 10.9072984120 5.3741709004 1.3012296504 0.7644101756 0.7500000000 0.0281984429 9.9229634677 1.7913903001 34.2018833797 0.6963877820 0.2500000000 0.7390024514 5.8053511953 1.7913903001 35.6240958338 0.4078711946 0.2500000000 0.7696967206 10.4122586347 5.3741709004 36.9534962959 0.7307572713 0.7500000000 0.7984543147 3.7334324324 5.3741709004 37.1292547533 0.2627171216 0.7500000000 0.8021990945 -0.1058326064 5.3741709004 39.4157655374 -0.0062679906 0.7500000000 0.8515685339 7.2307996499 5.3741709004 40.0733277782 0.5078948153 0.7500000000 0.8658326388 -0.0282417094 1.7913903001 42.0785760401 -0.0007529011 0.2500000000 0.9090986068 7.0959321639 1.7913903001 42.6632836827 0.4985189167 0.2500000000 0.9217870350 10.8635530415 1.7913903001 44.9773815800 0.7626173503 0.2500000000 0.9718122207 3.3430717993 1.7913903001 44.9796213787 0.2355898244 0.2500000000 0.9718015571 -- max. stress : 0.0000134360 -- -- force acting on the unit cell -- a_vector -0.0000586470 -0.0000000000 -0.0000531850 b_vector 0.0000000000 0.0000962767 0.0000000000 c_vector -0.0001725045 0.0000000000 -0.0001884630 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0007830472 -0.0000000000 0.0008777128 b_vector -0.0000000000 -0.0009352415 0.0000000000 c_vector 0.0028481805 0.0000000000 -0.0075029665 max: 0.0075029665 -- new lattice -- a_vector 14.2704010042 -0.0000000000 -0.0043086810 b_vector -0.0000000000 7.1646259590 -0.0000000000 c_vector -0.0163995651 0.0000000000 46.2785344565 -- new cps and pos -- 4.3283878544 5.3734694693 12.0772758780 0.3036122180 0.7500000000 0.2609975486 8.4461386261 5.3734694693 10.6555469566 0.5921288054 0.7500000000 0.2303032794 3.8388964449 1.7911564898 9.3260788605 0.2692427287 0.2500000000 0.2015456853 10.5180784789 1.7911564898 9.1507593049 0.7372828784 0.2500000000 0.1978009055 0.0870125285 1.7911564898 6.8691637107 0.0062679906 0.2500000000 0.1484314661 7.0203380358 1.7911564898 6.2069485248 0.4921051847 0.2500000000 0.1341673612 0.0092534569 5.3734694693 4.2067800136 0.0007529011 0.7500000000 0.0909013932 7.1550534954 5.3734694693 3.6174206735 0.5014810833 0.7500000000 0.0782129650 3.3870833355 5.3734694693 1.3034663110 0.2373826497 0.7500000000 0.0281877793 10.9079772955 5.3734694693 1.3016890110 0.7644101756 0.7500000000 0.0281984429 9.9256135846 1.7911564898 34.1969498975 0.6963877820 0.2500000000 0.7390024514 5.8078628130 1.7911564898 35.6186788188 0.4078711946 0.2500000000 0.7696967206 10.4151049941 5.3734694693 36.9481469150 0.7307572713 0.7500000000 0.7984543147 3.7359229601 5.3734694693 37.1234664705 0.2627171216 0.7500000000 0.8021990945 -0.1034120936 5.3734694693 39.4093707457 -0.0062679906 0.7500000000 0.8515685339 7.2336634032 5.3734694693 40.0672772507 0.5078948153 0.7500000000 0.8658326388 -0.0256530221 1.7911564898 42.0717544429 -0.0007529011 0.2500000000 0.9090986068 7.0989479436 1.7911564898 42.6568051019 0.4985189167 0.2500000000 0.9217870350 10.8669181035 1.7911564898 44.9707594645 0.7626173503 0.2500000000 0.9718122207 3.3460241435 1.7911564898 44.9725367644 0.2355898244 0.2500000000 0.9718015571 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4403 0.0000 0.0000 14.2704 -0.0000 -0.0164 0.0000 0.8770 0.0000 -0.0000 7.1646 0.0000 0.0002 -0.0000 0.1358 -0.0043 -0.0000 46.2785 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.27040 a2= 7.16463 a3= 46.27854 a.u. a = 90.00000 b = 90.03760 g = 90.00000 deg. axis angle 19.02194 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4403 0.0000 0.0000 14.2704 -0.0000 -0.0164 0.0000 0.8770 0.0000 -0.0000 7.1646 0.0000 0.0002 -0.0000 0.1358 -0.0043 -0.0000 46.2785 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.328387854 5.373469469 12.077275878 0.000000000 2 8.446138626 5.373469469 10.655546957 0.000000000 3 3.838896445 1.791156490 9.326078861 0.000000000 4 10.518078479 1.791156490 9.150759305 0.000000000 5 0.087012528 1.791156490 6.869163711 0.000000000 6 7.020338036 1.791156490 6.206948525 0.000000000 7 0.009253457 5.373469469 4.206780014 0.000000000 8 7.155053495 5.373469469 3.617420674 0.000000000 9 3.387083335 5.373469469 1.303466311 0.000000000 10 10.907977295 5.373469469 1.301689011 0.000000000 11 9.925613585 1.791156490 34.196949897 0.000000000 12 5.807862813 1.791156490 35.618678819 0.000000000 13 10.415104994 5.373469469 36.948146915 0.000000000 14 3.735922960 5.373469469 37.123466471 0.000000000 15 -0.103412094 5.373469469 39.409370746 0.000000000 16 7.233663403 5.373469469 40.067277251 0.000000000 17 -0.025653022 1.791156490 42.071754443 0.000000000 18 7.098947944 1.791156490 42.656805102 0.000000000 19 10.866918104 1.791156490 44.970759464 0.000000000 20 3.346024144 1.791156490 44.972536764 0.000000000 === Symmetrized internal coordinates === 1 0.303612218 0.750000000 0.260997549 2 0.592128805 0.750000000 0.230303279 3 0.269242729 0.250000000 0.201545685 4 0.737282878 0.250000000 0.197800906 5 0.006267991 0.250000000 0.148431466 6 0.492105185 0.250000000 0.134167361 7 0.000752901 0.750000000 0.090901393 8 0.501481083 0.750000000 0.078212965 9 0.237382650 0.750000000 0.028187779 10 0.764410176 0.750000000 0.028198443 11 0.696387782 0.250000000 0.739002451 12 0.407871195 0.250000000 0.769696721 13 0.730757271 0.750000000 0.798454315 14 0.262717122 0.750000000 0.802199094 15 -0.006267991 0.750000000 0.851568534 16 0.507894815 0.750000000 0.865832639 17 -0.000752901 0.250000000 0.909098607 18 0.498518917 0.250000000 0.921787035 19 0.762617350 0.250000000 0.971812221 20 0.235589824 0.250000000 0.971801557 === Lattice parameters === a ,b ,c = 14.27040165 7.16462596 46.27853736 Bohr alpha,beta,gamma = 90.00000000 90.03760310 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 3.5823 0.0000 1.0000 0.0000 0.5000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 3.5823 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 59 KNXP,KNYP,KNZP = 19 10 59 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 59 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5127 40933 40933 !pwBS kgp_reduced = 40933 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40933 !kgp = 40933 !kgp_reduced = 40933 !|| ista_kngp, iend_kngp = 1, 2047, mp_kngp = 2047, kngp = 40933 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 628 n_rGpv = 19 10 59 mmdim = 38 20 118 !pwBS: g_list size = 38 20 118 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 118672512 108721856 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 78520896 78521024 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1101 -0.3289 0.0678 -0.2500 -0.3750 0.5000 0.5000 2 -0.1101 -0.1096 0.0678 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5141 5141 6425 !# JJT(=sum(iba)) = 10235 MEAN GRV = 3.99986751 !# pwbs kg_gamma = 0 ! iba( 1) = 5094, nbase( 5094, 1) = 6425 ! iba( 2) = 5141, nbase( 5141, 2) = 5803 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2047, mp_kgpm = 2047, kgpm = 40933 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5094 <> !|| ik = 2 iba( 2) = 5141 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002017904124 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2017904124D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40933 newldg = 13573 Ewald sum = 0.218020173283D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 14 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.87100 1 1 2 8 m_XC_cal_potential 0.08700 4 2 3 15 m_ES_Vnonlocal_W 0.04100 8 3 4 11 betar_dot_Psi 0.03400 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03100 42 5 6 2 m_PP_vanderbilt_type 0.01700 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 16 evolve_WFs_in_subspace 0.01400 2 8 9 4 m_PP_local_part 0.01100 1 9 10 12 energy_eigen_values 0.01000 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00600 4 12 13 23 m_CD_hardpart 0.00100 1 13 14 30 m_CD_wd_chgq 0.00100 1 14 <> ---- iteration(total, unitcell, ionic, elelctronic) = 3743 92 1 1 ---- TOTAL ENERGY FOR 3743 -TH ITER= -48.799475657822 edel = 0.298054D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.176360903225 HA= 226.385009580464 XC= -21.895086584308 LO= -540.103394279306 NL= 17.617461439244 EW= 218.020173282859 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 796, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 3743) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06100 23.46 6 1 2 17 decide_correction_vector 0.05500 21.15 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 16.54 54 3 4 20 prepare_Hloc_phi 0.04000 15.38 6 4 5 15 m_ES_Vnonlocal_W 0.03600 13.85 8 5 6 8 m_XC_cal_potential 0.02400 9.23 2 6 7 11 betar_dot_Psi 0.02200 8.46 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.77 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.62 6 9 10 22 m_CD_softpart 0.00800 3.08 1 10 Total cputime of ( 3743 )-th iteration 0.26000 / 811.263 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3744 92 1 2 ---- TOTAL ENERGY FOR 3744 -TH ITER= -76.079072040508 edel = -0.272796D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.718678453790 HA= 309.137189674468 XC= -24.221043297849 LO= -632.533051436349 NL= 20.798981282574 EW= 218.020173282859 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 132, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3745 92 1 3 ---- TOTAL ENERGY FOR 3745 -TH ITER= -77.782285867322 edel = -0.170321D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.672499951336 HA= 309.907651258140 XC= -24.380731068219 LO= -632.694926518649 NL= 19.693047227210 EW= 218.020173282859 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3746 92 1 4 ---- TOTAL ENERGY FOR 3746 -TH ITER= -78.199558360798 edel = -0.417272D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.224301049819 HA= 307.742204285488 XC= -24.281317987118 LO= -629.839378050982 NL= 18.934459059137 EW= 218.020173282859 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3747 92 1 5 ---- TOTAL ENERGY FOR 3747 -TH ITER= -78.430587066439 edel = -0.231029D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.327525672727 HA= 304.013577623378 XC= -23.962400771341 LO= -624.466543212356 NL= 17.637080338293 EW= 218.020173282859 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3748 92 1 6 ---- TOTAL ENERGY FOR 3748 -TH ITER= -78.461310528519 edel = -0.307235D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.358019403282 HA= 303.350361640735 XC= -23.970323083037 LO= -623.843186369535 NL= 17.623644597178 EW= 218.020173282859 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3749 92 1 7 ---- TOTAL ENERGY FOR 3749 -TH ITER= -78.527646546273 edel = -0.663360D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.314941015860 HA= 300.800766195957 XC= -23.955312810753 LO= -621.199614875323 NL= 17.491400645127 EW= 218.020173282859 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3750 92 1 8 ---- TOTAL ENERGY FOR 3750 -TH ITER= -78.545902974248 edel = -0.182564D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.253775498437 HA= 299.894072415961 XC= -23.932858890605 LO= -620.215652097093 NL= 17.434586816194 EW= 218.020173282859 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 470, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3751 92 1 9 ---- TOTAL ENERGY FOR 3751 -TH ITER= -78.582034679119 edel = -0.361317D-01 : SOLVER = SUBMAT + RMM3 KI= 30.186766629671 HA= 297.361551901446 XC= -23.906349074267 LO= -617.670962955731 NL= 17.426785536902 EW= 218.020173282859 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1315, (node 0) = 0 << CPU Time Consumption -- TOP 8 Subroutines ( 3751) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03500 21.88 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02800 17.50 36 2 3 8 m_XC_cal_potential 0.02300 14.37 2 3 4 11 betar_dot_Psi 0.02300 14.37 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.38 2 5 6 10 modified_gram_schmidt 0.01300 8.12 2 6 7 22 m_CD_softpart 0.00700 4.38 1 7 8 12 energy_eigen_values 0.00600 3.75 2 8 Total cputime of ( 3751 )-th iteration 0.16000 / 813.245 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3752 92 1 10 ---- TOTAL ENERGY FOR 3752 -TH ITER= -78.591267510339 edel = -0.923283D-02 : SOLVER = SUBMAT + RMM3 KI= 30.157277399156 HA= 296.331947886061 XC= -23.895517413619 LO= -616.624112632288 NL= 17.418963967492 EW= 218.020173282859 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 424, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3753 92 1 11 ---- TOTAL ENERGY FOR 3753 -TH ITER= -78.591126620377 edel = 0.140890D-03 : SOLVER = SUBMAT + RMM3 KI= 30.169155336599 HA= 296.558426195068 XC= -23.899103370121 LO= -616.866834621504 NL= 17.427056556721 EW= 218.020173282859 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2892, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3754 92 1 12 ---- TOTAL ENERGY FOR 3754 -TH ITER= -78.595197082285 edel = -0.407046D-02 : SOLVER = SUBMAT + RMM3 KI= 30.147931271183 HA= 295.742036454583 XC= -23.890504745693 LO= -616.028606904225 NL= 17.413773559008 EW= 218.020173282859 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4003, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3755 92 1 13 ---- TOTAL ENERGY FOR 3755 -TH ITER= -78.602898916538 edel = -0.770183D-02 : SOLVER = SUBMAT + RMM3 KI= 30.113156960706 HA= 294.415597537026 XC= -23.876804567978 LO= -614.679443792159 NL= 17.404421663007 EW= 218.020173282859 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4566, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3756 92 1 14 ---- TOTAL ENERGY FOR 3756 -TH ITER= -78.604240161377 edel = -0.134124D-02 : SOLVER = SUBMAT + RMM3 KI= 30.091813855026 HA= 293.603683646953 XC= -23.867803198952 LO= -613.848239580142 NL= 17.396131832879 EW= 218.020173282859 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3396, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3757 92 1 15 ---- TOTAL ENERGY FOR 3757 -TH ITER= -78.604570423083 edel = -0.330262D-03 : SOLVER = SUBMAT + RMM3 KI= 30.066631136907 HA= 293.560823992656 XC= -23.858482516866 LO= -613.769703442820 NL= 17.375987124181 EW= 218.020173282859 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3006, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3758 92 1 16 ---- TOTAL ENERGY FOR 3758 -TH ITER= -78.604569373250 edel = 0.104983D-05 : SOLVER = SUBMAT + RMM3 KI= 30.058592136198 HA= 293.473429769952 XC= -23.855945430248 LO= -613.674140993487 NL= 17.373321861475 EW= 218.020173282859 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3759 92 1 17 ---- TOTAL ENERGY FOR 3759 -TH ITER= -78.604653445562 edel = -0.840723D-04 : SOLVER = SUBMAT + RMM3 KI= 30.068376299672 HA= 293.795861846792 XC= -23.860276553050 LO= -614.006383720080 NL= 17.377595398244 EW= 218.020173282859 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3760 92 1 18 ---- TOTAL ENERGY FOR 3760 -TH ITER= -78.604717320619 edel = -0.638751D-04 : SOLVER = SUBMAT + RMM3 KI= 30.066185550406 HA= 293.742811411564 XC= -23.859277256265 LO= -613.951303961240 NL= 17.376693652058 EW= 218.020173282859 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3761 92 1 19 ---- TOTAL ENERGY FOR 3761 -TH ITER= -78.604832413777 edel = -0.115093D-03 : SOLVER = SUBMAT + RMM3 KI= 30.062784055470 HA= 293.602890530318 XC= -23.857789675617 LO= -613.809605125943 NL= 17.376714519136 EW= 218.020173282859 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3762 92 1 20 ---- TOTAL ENERGY FOR 3762 -TH ITER= -78.604847086206 edel = -0.146724D-04 : SOLVER = SUBMAT + RMM3 KI= 30.060638452075 HA= 293.520376130426 XC= -23.856934909662 LO= -613.724656411848 NL= 17.375556369944 EW= 218.020173282859 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3763 92 1 21 ---- TOTAL ENERGY FOR 3763 -TH ITER= -78.604848746798 edel = -0.166059D-05 : SOLVER = SUBMAT + RMM3 KI= 30.060618870923 HA= 293.495362943624 XC= -23.856900889787 LO= -613.700014688774 NL= 17.375911734357 EW= 218.020173282859 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3764 92 1 22 ---- TOTAL ENERGY FOR 3764 -TH ITER= -78.604848636866 edel = 0.109932D-06 : SOLVER = SUBMAT + RMM3 KI= 30.060222240042 HA= 293.482161665218 XC= -23.856724353470 LO= -613.686373413323 NL= 17.375691941808 EW= 218.020173282859 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3765 92 1 23 ---- TOTAL ENERGY FOR 3765 -TH ITER= -78.604850227100 edel = -0.159023D-05 : SOLVER = SUBMAT + RMM3 KI= 30.060667654784 HA= 293.494683561170 XC= -23.856908831470 LO= -613.699365878005 NL= 17.375899983561 EW= 218.020173282859 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 3765) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 18.86 8 1 2 8 m_XC_cal_potential 0.02900 16.57 2 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 15.43 36 3 4 11 betar_dot_Psi 0.02400 13.71 10 4 5 16 evolve_WFs_in_subspace 0.01500 8.57 2 5 6 10 modified_gram_schmidt 0.01300 7.43 2 6 7 22 m_CD_softpart 0.01100 6.29 1 7 8 12 energy_eigen_values 0.00600 3.43 2 8 9 23 m_CD_hardpart 0.00100 0.57 1 9 10 25 m_CD_mix_pulay 0.00100 0.57 1 10 Total cputime of ( 3765 )-th iteration 0.17500 / 815.513 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3766 92 1 24 ---- TOTAL ENERGY FOR 3766 -TH ITER= -78.604850641329 edel = -0.414229D-06 : SOLVER = SUBMAT + RMM3 KI= 30.060786463703 HA= 293.498026084665 XC= -23.856953143098 LO= -613.702864731770 NL= 17.375981402312 EW= 218.020173282859 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 3766) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 20.37 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02900 17.90 36 2 3 11 betar_dot_Psi 0.02400 14.81 10 3 4 8 m_XC_cal_potential 0.02300 14.20 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.26 2 5 6 10 modified_gram_schmidt 0.01400 8.64 2 6 7 22 m_CD_softpart 0.00700 4.32 1 7 8 12 energy_eigen_values 0.00500 3.09 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 10 25 m_CD_mix_pulay 0.00100 0.62 1 10 Total cputime of ( 3766 )-th iteration 0.16200 / 815.675 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3767 92 1 25 ---- TOTAL ENERGY FOR 3767 -TH ITER= -78.604850887926 edel = -0.246597D-06 : SOLVER = SUBMAT + RMM3 KI= 30.060819502618 HA= 293.502340888675 XC= -23.856967134574 LO= -613.707221223682 NL= 17.376003796178 EW= 218.020173282859 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3768 92 1 26 ---- TOTAL ENERGY FOR 3768 -TH ITER= -78.604851017545 edel = -0.129619D-06 : SOLVER = SUBMAT + RMM3 KI= 30.060919003692 HA= 293.512285076227 XC= -23.857005950095 LO= -613.717263127461 NL= 17.376040697232 EW= 218.020173282859 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3769 92 1 27 ---- TOTAL ENERGY FOR 3769 -TH ITER= -78.604851032473 edel = -0.149273D-07 : SOLVER = SUBMAT + RMM3 KI= 30.060982454153 HA= 293.513231604475 XC= -23.857030001987 LO= -613.718270830168 NL= 17.376062458195 EW= 218.020173282859 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3770 92 1 28 ---- TOTAL ENERGY FOR 3770 -TH ITER= -78.604851060037 edel = -0.275646D-07 : SOLVER = SUBMAT + RMM3 KI= 30.060941303892 HA= 293.511841654108 XC= -23.857012613460 LO= -613.716821123635 NL= 17.376026436199 EW= 218.020173282859 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3771 92 1 29 ---- TOTAL ENERGY FOR 3771 -TH ITER= -78.604851087668 edel = -0.276310D-07 : SOLVER = SUBMAT + RMM3 KI= 30.060880301223 HA= 293.510178611536 XC= -23.856988261378 LO= -613.715097607405 NL= 17.376002585496 EW= 218.020173282859 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3772 92 1 30 ---- TOTAL ENERGY FOR 3772 -TH ITER= -78.604851094159 edel = -0.649126D-08 : SOLVER = SUBMAT + RMM3 KI= 30.060874835312 HA= 293.509762369784 XC= -23.856985886090 LO= -613.714678970155 NL= 17.376003274131 EW= 218.020173282859 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3773 92 1 31 ---- TOTAL ENERGY FOR 3773 -TH ITER= -78.604851097798 edel = -0.363829D-08 : SOLVER = SUBMAT + RMM3 KI= 30.060869202561 HA= 293.509394308850 XC= -23.856983479537 LO= -613.714305158603 NL= 17.376000746073 EW= 218.020173282859 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3774 92 1 32 ---- TOTAL ENERGY FOR 3774 -TH ITER= -78.604851099411 edel = -0.161317D-08 : SOLVER = SUBMAT + RMM3 KI= 30.060864027349 HA= 293.509136750564 XC= -23.856981160007 LO= -613.714043135074 NL= 17.375999134898 EW= 218.020173282859 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1613D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.990173179894D-03 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 3774 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.328388 5.373469 12.077276 -0.000253 0.000000 0.000957 0.000990 !forc 2 11 9.925614 1.791156 34.196950 0.000253 0.000000 -0.000957 0.000990 !forc 3 2 8.446139 5.373469 10.655547 -0.000302 0.000000 0.000677 0.000741 !forc 4 12 5.807863 1.791156 35.618679 0.000302 0.000000 -0.000677 0.000741 !forc 5 3 3.838896 1.791156 9.326079 -0.000135 0.000000 0.000675 0.000688 !forc 6 13 10.415105 5.373469 36.948147 0.000135 0.000000 -0.000675 0.000688 !forc 7 4 10.518078 1.791156 9.150759 -0.000142 0.000000 0.000568 0.000586 !forc 8 14 3.735923 5.373469 37.123466 0.000142 0.000000 -0.000568 0.000586 !forc 9 5 0.087013 1.791156 6.869164 -0.000037 0.000000 0.000507 0.000508 !forc 10 15 -0.103412 5.373469 39.409371 0.000037 0.000000 -0.000507 0.000508 STRESS TENSOR KI 0.0042009140 -0.0000000000 0.0000054988 -0.0000000000 0.0042339581 0.0000000000 0.0000054988 0.0000000000 0.0042715186 STRESS TENSOR G1 -0.0004170936 0.0000000000 -0.0000044450 0.0000000000 -0.0004154705 0.0000000000 -0.0000044450 0.0000000000 -0.0004266352 STRESS TENSOR G2 0.0002956414 -0.0000000000 0.0000029544 -0.0000000000 0.0002955759 -0.0000000000 0.0000029544 -0.0000000000 0.0003013538 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014232766 0.0000000000 0.0000000000 0.0000000000 -0.0014232766 0.0000000000 0.0000000000 0.0000000000 -0.0014232766 STRESS TENSOR XC -0.0015447288 0.0000000000 -0.0000014907 0.0000000000 -0.0015431712 0.0000000000 -0.0000014907 0.0000000000 -0.0015485580 STRESS TENSOR LO -0.1252635491 0.0000000000 0.0007882561 0.0000000000 -0.1272426051 0.0000000000 0.0007882561 0.0000000000 0.1209079303 STRESS TENSOR HA 0.0605141045 -0.0000000000 -0.0002137095 -0.0000000000 0.0613374737 -0.0000000000 -0.0002137095 -0.0000000000 -0.0598202714 STRESS TENSOR NL 0.0051484346 -0.0000000000 -0.0000534914 -0.0000000000 0.0051552983 0.0000000000 -0.0000534914 0.0000000000 0.0051223605 STRESS TENSOR EW 0.0569407053 -0.0000000000 -0.0005289973 -0.0000000000 0.0580731907 -0.0000000000 -0.0005289973 -0.0000000000 -0.0689365528 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000041196 -0.0000000000 -0.0000039340 -0.0000000000 0.0000141446 -0.0000000000 -0.0000039340 -0.0000000000 -0.0000035727 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000041196 -0.0000000000 -0.0000039340 -0.0000000000 0.0000141446 -0.0000000000 -0.0000039340 -0.0000000000 -0.0000035727 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.32838785 5.37346947 12.07727588 0.3036122 0.7500000 0.2609975 !ion 2 8.44613863 5.37346947 10.65554696 0.5921288 0.7500000 0.2303033 !ion 3 3.83889644 1.79115649 9.32607886 0.2692427 0.2500000 0.2015457 !ion 4 10.51807848 1.79115649 9.15075930 0.7372829 0.2500000 0.1978009 !ion 5 0.08701253 1.79115649 6.86916371 0.0062680 0.2500000 0.1484315 !ion 6 7.02033804 1.79115649 6.20694852 0.4921052 0.2500000 0.1341674 !ion 7 0.00925346 5.37346947 4.20678001 0.0007529 0.7500000 0.0909014 !ion 8 7.15505350 5.37346947 3.61742067 0.5014811 0.7500000 0.0782130 !ion 9 3.38708334 5.37346947 1.30346631 0.2373826 0.7500000 0.0281878 !ion 10 10.90797730 5.37346947 1.30168901 0.7644102 0.7500000 0.0281984 !ion 11 9.92561358 1.79115649 34.19694990 0.6963878 0.2500000 0.7390025 !ion 12 5.80786281 1.79115649 35.61867882 0.4078712 0.2500000 0.7696967 !ion 13 10.41510499 5.37346947 36.94814691 0.7307573 0.7500000 0.7984543 !ion 14 3.73592296 5.37346947 37.12346647 0.2627171 0.7500000 0.8021991 !ion 15 -0.10341209 5.37346947 39.40937075 -0.0062680 0.7500000 0.8515685 !ion 16 7.23366340 5.37346947 40.06727725 0.5078948 0.7500000 0.8658326 !ion 17 -0.02565302 1.79115649 42.07175444 -0.0007529 0.2500000 0.9090986 !ion 18 7.09894794 1.79115649 42.65680510 0.4985189 0.2500000 0.9217870 !ion 19 10.86691810 1.79115649 44.97075946 0.7626174 0.2500000 0.9718122 !ion 20 3.34602414 1.79115649 44.97253676 0.2355898 0.2500000 0.9718016 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05513305 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.004453 0.015424 0.022299 0.069590 0.080839 0.097501 ik = 2 0.028290 0.041334 0.047959 0.098073 0.099669 0.129509 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.03500 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 36 3 4 11 betar_dot_Psi 0.02300 10 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01500 2 6 7 10 modified_gram_schmidt 0.01300 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00600 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 28 m_Force_term_Elocal_and_Epc 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303612 0.750000 0.260998 4.3284 5.3735 12.0773 1 1 1 !** 2 0.592129 0.750000 0.230303 8.4461 5.3735 10.6555 1 1 1 !** 3 0.269243 0.250000 0.201546 3.8389 1.7912 9.3261 1 1 1 !** 4 0.737283 0.250000 0.197801 10.5181 1.7912 9.1508 1 1 1 !** 5 0.006268 0.250000 0.148431 0.0870 1.7912 6.8692 1 1 1 !** 6 0.492105 0.250000 0.134167 7.0203 1.7912 6.2069 1 1 1 !** 7 0.000753 0.750000 0.090901 0.0093 5.3735 4.2068 1 1 1 !** 8 0.501481 0.750000 0.078213 7.1551 5.3735 3.6174 1 1 1 !** 9 0.237383 0.750000 0.028188 3.3871 5.3735 1.3035 1 1 1 !** 10 0.764410 0.750000 0.028198 10.9080 5.3735 1.3017 1 1 1 !** 11 0.696388 0.250000 0.739002 9.9256 1.7912 34.1969 1 1 1 !** 12 0.407871 0.250000 0.769697 5.8079 1.7912 35.6187 1 1 1 !** 13 0.730757 0.750000 0.798454 10.4151 5.3735 36.9481 1 1 1 !** 14 0.262717 0.750000 0.802199 3.7359 5.3735 37.1235 1 1 1 !** 15 -0.006268 0.750000 0.851569 -0.1034 5.3735 39.4094 1 1 1 !** 16 0.507895 0.750000 0.865833 7.2337 5.3735 40.0673 1 1 1 !** 17 -0.000753 0.250000 0.909099 -0.0257 1.7912 42.0718 1 1 1 !** 18 0.498519 0.250000 0.921787 7.0989 1.7912 42.6568 1 1 1 !** 19 0.762617 0.250000 0.971812 10.8669 1.7912 44.9708 1 1 1 !** 20 0.235590 0.250000 0.971802 3.3460 1.7912 44.9725 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2704010042 -0.0000000000 -0.0043086810 b_vector -0.0000000000 7.1646259590 -0.0000000000 c_vector -0.0163995651 0.0000000000 46.2785344565 -- stress tensor obtained from iteration_unit_cell 92 -- -0.0000041196 -0.0000000000 -0.0000039340 -0.0000000000 0.0000141446 -0.0000000000 -0.0000039340 -0.0000000000 -0.0000035727 -- current cps and pos -- 4.3283878544 5.3734694693 12.0772758780 0.3036122180 0.7500000000 0.2609975486 8.4461386261 5.3734694693 10.6555469566 0.5921288054 0.7500000000 0.2303032794 3.8388964449 1.7911564898 9.3260788605 0.2692427287 0.2500000000 0.2015456853 10.5180784789 1.7911564898 9.1507593049 0.7372828784 0.2500000000 0.1978009055 0.0870125285 1.7911564898 6.8691637107 0.0062679906 0.2500000000 0.1484314661 7.0203380358 1.7911564898 6.2069485248 0.4921051847 0.2500000000 0.1341673612 0.0092534569 5.3734694693 4.2067800136 0.0007529011 0.7500000000 0.0909013932 7.1550534954 5.3734694693 3.6174206735 0.5014810833 0.7500000000 0.0782129650 3.3870833355 5.3734694693 1.3034663110 0.2373826497 0.7500000000 0.0281877793 10.9079772955 5.3734694693 1.3016890110 0.7644101756 0.7500000000 0.0281984429 9.9256135846 1.7911564898 34.1969498975 0.6963877820 0.2500000000 0.7390024514 5.8078628130 1.7911564898 35.6186788188 0.4078711946 0.2500000000 0.7696967206 10.4151049941 5.3734694693 36.9481469150 0.7307572713 0.7500000000 0.7984543147 3.7359229601 5.3734694693 37.1234664705 0.2627171216 0.7500000000 0.8021990945 -0.1034120936 5.3734694693 39.4093707457 -0.0062679906 0.7500000000 0.8515685339 7.2336634032 5.3734694693 40.0672772507 0.5078948153 0.7500000000 0.8658326388 -0.0256530221 1.7911564898 42.0717544429 -0.0007529011 0.2500000000 0.9090986068 7.0989479436 1.7911564898 42.6568051019 0.4985189167 0.2500000000 0.9217870350 10.8669181035 1.7911564898 44.9707594645 0.7626173503 0.2500000000 0.9718122207 3.3460241435 1.7911564898 44.9725367644 0.2355898244 0.2500000000 0.9718015571 -- max. stress : 0.0000141446 -- -- force acting on the unit cell -- a_vector -0.0000587712 -0.0000000000 -0.0000561246 b_vector 0.0000000000 0.0001013404 0.0000000000 c_vector -0.0001819930 0.0000000000 -0.0001652761 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0005378410 -0.0000000000 0.0006148389 b_vector -0.0000000000 -0.0005980461 0.0000000000 c_vector 0.0019953544 0.0000000000 -0.0061301226 max: 0.0061301226 -- new lattice -- a_vector 14.2709388452 -0.0000000000 -0.0036938421 b_vector -0.0000000000 7.1640279130 -0.0000000000 c_vector -0.0144042108 0.0000000000 46.2724043339 -- new cps and pos -- 4.3290719321 5.3730209347 12.0758626036 0.3036122180 0.7500000000 0.2609975486 8.4469166339 5.3730209347 10.6544992331 0.5921288054 0.7500000000 0.2303032794 3.8394434097 1.7910069782 9.3250089017 0.2692427287 0.2500000000 0.2015456853 10.5188697027 1.7910069782 9.1500000713 0.7372828784 0.2500000000 0.1978009055 0.0873120730 1.7910069782 6.8682576615 0.0062679906 0.2500000000 0.1484314661 7.0208704216 1.7910069782 6.2064286278 0.4921051847 0.2500000000 0.1341673612 0.0094352424 5.3730209347 4.2062232398 0.0007529011 0.7500000000 0.0909013932 7.1554792750 5.3730209347 3.6172495486 0.5014810833 0.7500000000 0.0782129650 3.3872672542 5.3730209347 1.3034394686 0.2373826497 0.7500000000 0.0281877793 10.9084446925 5.3730209347 1.3019861403 0.7644101756 0.7500000000 0.0281984429 9.9274627023 1.7910069782 34.1928478882 0.6963877820 0.2500000000 0.7390024514 5.8096180005 1.7910069782 35.6142112587 0.4078711946 0.2500000000 0.7696967206 10.4170912247 5.3730209347 36.9437015901 0.7307572713 0.7500000000 0.7984543147 3.7376649316 5.3730209347 37.1187104205 0.2627171216 0.7500000000 0.8021990945 -0.1017162838 5.3730209347 39.4041466724 -0.0062679906 0.7500000000 0.8515685339 7.2356642128 5.3730209347 40.0622818640 0.5078948153 0.7500000000 0.8658326388 -0.0238394531 1.7910069782 42.0661810941 -0.0007529011 0.2500000000 0.9090986068 7.1010553593 1.7910069782 42.6514609432 0.4985189167 0.2500000000 0.9217870350 10.8692673801 1.7910069782 44.9652710232 0.7626173503 0.2500000000 0.9718122207 3.3480899419 1.7910069782 44.9667243515 0.2355898244 0.2500000000 0.9718015571 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4403 0.0000 0.0000 14.2709 -0.0000 -0.0144 0.0000 0.8770 0.0000 -0.0000 7.1640 0.0000 0.0001 -0.0000 0.1358 -0.0037 -0.0000 46.2724 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.27094 a2= 7.16403 a3= 46.27241 a.u. a = 90.00000 b = 90.03267 g = 90.00000 deg. axis angle 19.02626 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4403 0.0000 0.0000 14.2709 -0.0000 -0.0144 0.0000 0.8770 0.0000 -0.0000 7.1640 0.0000 0.0001 -0.0000 0.1358 -0.0037 -0.0000 46.2724 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.329071932 5.373020935 12.075862604 0.000000000 2 8.446916634 5.373020935 10.654499233 0.000000000 3 3.839443410 1.791006978 9.325008902 0.000000000 4 10.518869703 1.791006978 9.150000071 0.000000000 5 0.087312073 1.791006978 6.868257661 0.000000000 6 7.020870422 1.791006978 6.206428628 0.000000000 7 0.009435242 5.373020935 4.206223240 0.000000000 8 7.155479275 5.373020935 3.617249549 0.000000000 9 3.387267254 5.373020935 1.303439469 0.000000000 10 10.908444692 5.373020935 1.301986140 0.000000000 11 9.927462702 1.791006978 34.192847888 0.000000000 12 5.809618001 1.791006978 35.614211259 0.000000000 13 10.417091225 5.373020935 36.943701590 0.000000000 14 3.737664932 5.373020935 37.118710420 0.000000000 15 -0.101716284 5.373020935 39.404146672 0.000000000 16 7.235664213 5.373020935 40.062281864 0.000000000 17 -0.023839453 1.791006978 42.066181094 0.000000000 18 7.101055359 1.791006978 42.651460943 0.000000000 19 10.869267380 1.791006978 44.965271023 0.000000000 20 3.348089942 1.791006978 44.966724352 0.000000000 === Symmetrized internal coordinates === 1 0.303612218 0.750000000 0.260997549 2 0.592128805 0.750000000 0.230303279 3 0.269242729 0.250000000 0.201545685 4 0.737282878 0.250000000 0.197800906 5 0.006267991 0.250000000 0.148431466 6 0.492105185 0.250000000 0.134167361 7 0.000752901 0.750000000 0.090901393 8 0.501481083 0.750000000 0.078212965 9 0.237382650 0.750000000 0.028187779 10 0.764410176 0.750000000 0.028198443 11 0.696387782 0.250000000 0.739002451 12 0.407871195 0.250000000 0.769696721 13 0.730757271 0.750000000 0.798454315 14 0.262717122 0.750000000 0.802199094 15 -0.006267991 0.750000000 0.851568534 16 0.507894815 0.750000000 0.865832639 17 -0.000752901 0.250000000 0.909098607 18 0.498518917 0.250000000 0.921787035 19 0.762617350 0.250000000 0.971812221 20 0.235589824 0.250000000 0.971801557 === Lattice parameters === a ,b ,c = 14.27093932 7.16402791 46.27240658 Bohr alpha,beta,gamma = 90.00000000 90.03266594 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 3.5820 0.0000 1.0000 0.0000 0.5000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 3.5820 -0.0000 -1.0000 -0.0000 0.5000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 59 KNXP,KNYP,KNZP = 19 10 59 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 59 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5129 40931 40931 !pwBS kgp_reduced = 40931 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40931 !kgp = 40931 !kgp_reduced = 40931 !|| ista_kngp, iend_kngp = 1, 2047, mp_kngp = 2047, kngp = 40931 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 628 n_rGpv = 19 10 59 mmdim = 38 20 118 !pwBS: g_list size = 38 20 118 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 118088384 78593344 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 78593536 119393216 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1101 -0.3289 0.0679 -0.2500 -0.3750 0.5000 0.5000 2 -0.1101 -0.1096 0.0679 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5140 5140 6389 !# JJT(=sum(iba)) = 10231 MEAN GRV = 3.99974685 !# pwbs kg_gamma = 0 ! iba( 1) = 5091, nbase( 5091, 1) = 6389 ! iba( 2) = 5140, nbase( 5140, 2) = 5807 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2047, mp_kgpm = 2047, kgpm = 40931 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5091 <> !|| ik = 2 iba( 2) = 5140 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002018263808 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2018263808D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40931 newldg = 13569 Ewald sum = 0.217989964493D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 16 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.87500 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 15 m_ES_Vnonlocal_W 0.03500 8 3 4 13 m_ES_WF_in_Rspace(1) 0.03300 42 4 5 11 betar_dot_Psi 0.02900 12 5 6 2 m_PP_vanderbilt_type 0.01700 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 16 evolve_WFs_in_subspace 0.01500 2 8 9 10 modified_gram_schmidt 0.01500 4 9 10 12 energy_eigen_values 0.01100 4 10 11 4 m_PP_local_part 0.01000 1 11 12 22 m_CD_softpart 0.00700 1 12 13 25 m_CD_mix_pulay 0.00100 1 13 14 7 m_CD_initial_CD_by_Gauss_func_kt 0.00100 1 14 15 28 m_Force_term_Elocal_and_Epc 0.00100 1 15 16 30 m_CD_wd_chgq 0.00100 1 16 <> ---- iteration(total, unitcell, ionic, elelctronic) = 3775 93 1 1 ---- TOTAL ENERGY FOR 3775 -TH ITER= -47.835070809985 edel = 0.307698D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.455495216903 HA= 220.227246399768 XC= -21.888404040422 LO= -532.846245860086 NL= 17.227143364766 EW= 217.989964493349 PC= 0.000000000000 EN= -0.000270384264 PHYSICALLY CORRECT ENERGY = -47.834935617853 ### Warning(4202): Number of <> = 1219, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 3775) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05700 21.92 6 1 2 17 decide_correction_vector 0.05400 20.77 6 2 3 15 m_ES_Vnonlocal_W 0.04400 16.92 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04200 16.15 54 4 5 20 prepare_Hloc_phi 0.03900 15.00 6 5 6 11 betar_dot_Psi 0.03000 11.54 10 6 7 8 m_XC_cal_potential 0.02400 9.23 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.38 2 8 9 22 m_CD_softpart 0.00700 2.69 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.31 6 10 Total cputime of ( 3775 )-th iteration 0.26000 / 818.305 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3776 93 1 2 ---- TOTAL ENERGY FOR 3776 -TH ITER= -76.136087377302 edel = -0.283010D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.734309148649 HA= 312.640984742774 XC= -24.295478236202 LO= -636.016630395041 NL= 20.810762869169 EW= 217.989964493349 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 102, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3777 93 1 3 ---- TOTAL ENERGY FOR 3777 -TH ITER= -77.729926698605 edel = -0.159384D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.685857787739 HA= 311.838001742091 XC= -24.403595379458 LO= -634.538061540075 NL= 19.697906197749 EW= 217.989964493349 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3778 93 1 4 ---- TOTAL ENERGY FOR 3778 -TH ITER= -78.166295893350 edel = -0.436369D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.232029432704 HA= 308.493419202607 XC= -24.285572717944 LO= -630.519042684009 NL= 18.922906379943 EW= 217.989964493349 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3779 93 1 5 ---- TOTAL ENERGY FOR 3779 -TH ITER= -78.429256511667 edel = -0.262961D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.358712954840 HA= 304.018603633598 XC= -23.971926244236 LO= -624.482434732458 NL= 17.657823383241 EW= 217.989964493349 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3780 93 1 6 ---- TOTAL ENERGY FOR 3780 -TH ITER= -78.462811435603 edel = -0.335549D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.349123551240 HA= 303.213269924235 XC= -23.966541992007 LO= -623.655600997684 NL= 17.606973585263 EW= 217.989964493349 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3781 93 1 7 ---- TOTAL ENERGY FOR 3781 -TH ITER= -78.520052997242 edel = -0.572416D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.334128317508 HA= 301.064555854701 XC= -23.962305465992 LO= -621.448562768232 NL= 17.502166571424 EW= 217.989964493349 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3782 93 1 8 ---- TOTAL ENERGY FOR 3782 -TH ITER= -78.532232893584 edel = -0.121799D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.306161428747 HA= 300.526713587175 XC= -23.951665438252 LO= -620.876042712608 NL= 17.472635748005 EW= 217.989964493349 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3783 93 1 9 ---- TOTAL ENERGY FOR 3783 -TH ITER= -78.563376445482 edel = -0.311436D-01 : SOLVER = SUBMAT + RMM3 KI= 30.231467410970 HA= 298.783340793249 XC= -23.922082442167 LO= -619.102514656319 NL= 17.456447955437 EW= 217.989964493349 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1072, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 3783) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04300 27.04 8 1 2 11 betar_dot_Psi 0.03100 19.50 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 18.24 36 3 4 8 m_XC_cal_potential 0.02400 15.09 2 4 5 16 evolve_WFs_in_subspace 0.01200 7.55 2 5 6 22 m_CD_softpart 0.00700 4.40 1 6 7 12 energy_eigen_values 0.00500 3.14 2 7 8 10 modified_gram_schmidt 0.00200 1.26 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 3783 )-th iteration 0.15900 / 820.287 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3784 93 1 10 ---- TOTAL ENERGY FOR 3784 -TH ITER= -78.581743366463 edel = -0.183669D-01 : SOLVER = SUBMAT + RMM3 KI= 30.161972090967 HA= 297.071590073045 XC= -23.896207437714 LO= -617.326380995774 NL= 17.417318409664 EW= 217.989964493349 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1217, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3785 93 1 11 ---- TOTAL ENERGY FOR 3785 -TH ITER= -78.595934311014 edel = -0.141909D-01 : SOLVER = SUBMAT + RMM3 KI= 30.141248013231 HA= 295.836394416800 XC= -23.889225622787 LO= -616.078247187348 NL= 17.403931575740 EW= 217.989964493349 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3768, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 3785) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 24.85 8 1 2 11 betar_dot_Psi 0.03100 18.79 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 16.97 36 3 4 8 m_XC_cal_potential 0.02400 14.55 2 4 5 16 evolve_WFs_in_subspace 0.01300 7.88 2 5 6 10 modified_gram_schmidt 0.00800 4.85 2 6 7 22 m_CD_softpart 0.00700 4.24 1 7 8 12 energy_eigen_values 0.00500 3.03 2 8 9 25 m_CD_mix_pulay 0.00100 0.61 1 9 Total cputime of ( 3785 )-th iteration 0.16500 / 820.612 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3786 93 1 12 ---- TOTAL ENERGY FOR 3786 -TH ITER= -78.599654376815 edel = -0.372007D-02 : SOLVER = SUBMAT + RMM3 KI= 30.121521104209 HA= 294.088753128495 XC= -23.881802365597 LO= -614.314387085937 NL= 17.396296348666 EW= 217.989964493349 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3697, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 3786) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.62 8 1 2 11 betar_dot_Psi 0.03100 19.37 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 16.88 36 3 4 8 m_XC_cal_potential 0.02400 15.00 2 4 5 16 evolve_WFs_in_subspace 0.01200 7.50 2 5 6 22 m_CD_softpart 0.00700 4.38 1 6 7 12 energy_eigen_values 0.00500 3.12 2 7 8 10 modified_gram_schmidt 0.00200 1.25 2 8 9 25 m_CD_mix_pulay 0.00100 0.62 1 9 Total cputime of ( 3786 )-th iteration 0.16000 / 820.772 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3787 93 1 13 ---- TOTAL ENERGY FOR 3787 -TH ITER= -78.603315117225 edel = -0.366074D-02 : SOLVER = SUBMAT + RMM3 KI= 30.108494671624 HA= 293.997282652966 XC= -23.875338148290 LO= -614.224989680792 NL= 17.401270893918 EW= 217.989964493349 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3760, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3788 93 1 14 ---- TOTAL ENERGY FOR 3788 -TH ITER= -78.603589930184 edel = -0.274813D-03 : SOLVER = SUBMAT + RMM3 KI= 30.099611812603 HA= 293.999792525537 XC= -23.870599888849 LO= -614.222275397601 NL= 17.399916524776 EW= 217.989964493349 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3123, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3789 93 1 15 ---- TOTAL ENERGY FOR 3789 -TH ITER= -78.604032955160 edel = -0.443025D-03 : SOLVER = SUBMAT + RMM3 KI= 30.089647722267 HA= 293.816204419212 XC= -23.867876922320 LO= -614.019883163476 NL= 17.387910495808 EW= 217.989964493349 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2727, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3790 93 1 16 ---- TOTAL ENERGY FOR 3790 -TH ITER= -78.604276300776 edel = -0.243346D-03 : SOLVER = SUBMAT + RMM3 KI= 30.077272298430 HA= 293.900160778631 XC= -23.863077255427 LO= -614.087800332079 NL= 17.379203716320 EW= 217.989964493349 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 410, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3791 93 1 17 ---- TOTAL ENERGY FOR 3791 -TH ITER= -78.604507288910 edel = -0.230988D-03 : SOLVER = SUBMAT + RMM3 KI= 30.068545771562 HA= 293.826839301047 XC= -23.860212481762 LO= -614.007554492438 NL= 17.377910119332 EW= 217.989964493349 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3792 93 1 18 ---- TOTAL ENERGY FOR 3792 -TH ITER= -78.604667338025 edel = -0.160049D-03 : SOLVER = SUBMAT + RMM3 KI= 30.062966551067 HA= 293.629586454826 XC= -23.857993737413 LO= -613.805811508038 NL= 17.376620408184 EW= 217.989964493349 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3793 93 1 19 ---- TOTAL ENERGY FOR 3793 -TH ITER= -78.604769202772 edel = -0.101865D-03 : SOLVER = SUBMAT + RMM3 KI= 30.064708614755 HA= 293.598843358331 XC= -23.858559953938 LO= -613.777359812987 NL= 17.377634097717 EW= 217.989964493349 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3794 93 1 20 ---- TOTAL ENERGY FOR 3794 -TH ITER= -78.604805231099 edel = -0.360283D-04 : SOLVER = SUBMAT + RMM3 KI= 30.062269511753 HA= 293.471029893426 XC= -23.857588790427 LO= -613.646707465086 NL= 17.376227125886 EW= 217.989964493349 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3795 93 1 21 ---- TOTAL ENERGY FOR 3795 -TH ITER= -78.604811608805 edel = -0.637771D-05 : SOLVER = SUBMAT + RMM3 KI= 30.063385553737 HA= 293.471878149344 XC= -23.858082574525 LO= -613.648922042807 NL= 17.376964812096 EW= 217.989964493349 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3796 93 1 22 ---- TOTAL ENERGY FOR 3796 -TH ITER= -78.604810778576 edel = 0.830229D-06 : SOLVER = SUBMAT + RMM3 KI= 30.063606360284 HA= 293.462197998413 XC= -23.858128376075 LO= -613.639467745483 NL= 17.377016490935 EW= 217.989964493349 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3797 93 1 23 ---- TOTAL ENERGY FOR 3797 -TH ITER= -78.604813684007 edel = -0.290543D-05 : SOLVER = SUBMAT + RMM3 KI= 30.063365938395 HA= 293.469889445932 XC= -23.858033396900 LO= -613.646866262190 NL= 17.376866097406 EW= 217.989964493349 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3798 93 1 24 ---- TOTAL ENERGY FOR 3798 -TH ITER= -78.604814834723 edel = -0.115072D-05 : SOLVER = SUBMAT + RMM3 KI= 30.063111764917 HA= 293.484840525229 XC= -23.857926248697 LO= -613.661579170408 NL= 17.376773800886 EW= 217.989964493349 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3799 93 1 25 ---- TOTAL ENERGY FOR 3799 -TH ITER= -78.604815141890 edel = -0.307167D-06 : SOLVER = SUBMAT + RMM3 KI= 30.063022985001 HA= 293.477397007980 XC= -23.857890014934 LO= -613.654050806946 NL= 17.376741193660 EW= 217.989964493349 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3800 93 1 26 ---- TOTAL ENERGY FOR 3800 -TH ITER= -78.604815253058 edel = -0.111169D-06 : SOLVER = SUBMAT + RMM3 KI= 30.063019803609 HA= 293.483109890682 XC= -23.857882989781 LO= -613.659743150900 NL= 17.376716699983 EW= 217.989964493349 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3801 93 1 27 ---- TOTAL ENERGY FOR 3801 -TH ITER= -78.604815323061 edel = -0.700026D-07 : SOLVER = SUBMAT + RMM3 KI= 30.063019628934 HA= 293.483189038471 XC= -23.857882135779 LO= -613.659836349452 NL= 17.376730001416 EW= 217.989964493349 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3802 93 1 28 ---- TOTAL ENERGY FOR 3802 -TH ITER= -78.604815342957 edel = -0.198958D-07 : SOLVER = SUBMAT + RMM3 KI= 30.063012223061 HA= 293.480605917321 XC= -23.857877975267 LO= -613.657245083304 NL= 17.376725081883 EW= 217.989964493349 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3803 93 1 29 ---- TOTAL ENERGY FOR 3803 -TH ITER= -78.604815372068 edel = -0.291107D-07 : SOLVER = SUBMAT + RMM3 KI= 30.063019410527 HA= 293.480923171328 XC= -23.857880609201 LO= -613.657565604871 NL= 17.376723766799 EW= 217.989964493349 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3804 93 1 30 ---- TOTAL ENERGY FOR 3804 -TH ITER= -78.604815380577 edel = -0.850966D-08 : SOLVER = SUBMAT + RMM3 KI= 30.063011679148 HA= 293.481414672890 XC= -23.857877409213 LO= -613.658046094154 NL= 17.376717277403 EW= 217.989964493349 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3805 93 1 31 ---- TOTAL ENERGY FOR 3805 -TH ITER= -78.604815386954 edel = -0.637687D-08 : SOLVER = SUBMAT + RMM3 KI= 30.063015558790 HA= 293.481396626719 XC= -23.857879114571 LO= -613.658034240577 NL= 17.376721289336 EW= 217.989964493349 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3806 93 1 32 ---- TOTAL ENERGY FOR 3806 -TH ITER= -78.604815389975 edel = -0.302086D-08 : SOLVER = SUBMAT + RMM3 KI= 30.063012993905 HA= 293.480789741372 XC= -23.857878366461 LO= -613.657424143712 NL= 17.376719891572 EW= 217.989964493349 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3807 93 1 33 ---- TOTAL ENERGY FOR 3807 -TH ITER= -78.604815392166 edel = -0.219119D-08 : SOLVER = SUBMAT + RMM3 KI= 30.063009395705 HA= 293.480774879226 XC= -23.857876820504 LO= -613.657405424865 NL= 17.376718084923 EW= 217.989964493349 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3808 93 1 34 ---- TOTAL ENERGY FOR 3808 -TH ITER= -78.604815393408 edel = -0.124142D-08 : SOLVER = SUBMAT + RMM3 KI= 30.063008611932 HA= 293.480881119181 XC= -23.857876336051 LO= -613.657511335851 NL= 17.376718054033 EW= 217.989964493349 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1241D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 3808 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.329072 5.373021 12.075863 -0.000257 0.000000 0.000998 0.001030 !forc 2 11 9.927463 1.791007 34.192848 0.000257 0.000000 -0.000998 0.001030 !forc 3 2 8.446917 5.373021 10.654499 -0.000323 0.000000 0.000705 0.000775 !forc 4 12 5.809618 1.791007 35.614211 0.000323 0.000000 -0.000705 0.000775 !forc 5 3 3.839443 1.791007 9.325009 -0.000164 0.000000 0.000674 0.000694 !forc 6 13 10.417091 5.373021 36.943702 0.000164 0.000000 -0.000674 0.000694 !forc 7 4 10.518870 1.791007 9.150000 -0.000130 0.000000 0.000578 0.000592 !forc 8 14 3.737665 5.373021 37.118710 0.000130 0.000000 -0.000578 0.000592 !forc 9 5 0.087312 1.791007 6.868258 -0.000020 0.000000 0.000542 0.000542 !forc 10 15 -0.101716 5.373021 39.404147 0.000020 0.000000 -0.000542 0.000542 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 40931 newldg = 13569 Ewald sum = 0.217805994968D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 3808) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 19.81 8 1 2 11 betar_dot_Psi 0.03800 18.36 12 2 3 8 m_XC_cal_potential 0.03600 17.39 3 3 4 13 m_ES_WF_in_Rspace(1) 0.02900 14.01 42 4 5 26 m_Force_term_drv_of_flmt 0.01600 7.73 1 5 6 16 evolve_WFs_in_subspace 0.01400 6.76 2 6 7 12 energy_eigen_values 0.01000 4.83 4 7 8 22 m_CD_softpart 0.00700 3.38 1 8 9 10 modified_gram_schmidt 0.00300 1.45 4 9 10 25 m_CD_mix_pulay 0.00100 0.48 1 10 Total cputime of ( 3808 )-th iteration 0.20700 / 824.348 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3809 93 2 1 ---- TOTAL ENERGY FOR 3809 -TH ITER= -78.604837054384 edel = -0.216610D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.059779897282 HA= 293.300845057472 XC= -23.856560657427 LO= -613.290517766134 NL= 17.375621446647 EW= 217.805994967776 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 3809) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.22 6 1 2 17 decide_correction_vector 0.05500 21.07 6 2 3 15 m_ES_Vnonlocal_W 0.04300 16.48 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04000 15.33 54 4 5 20 prepare_Hloc_phi 0.03900 14.94 6 5 6 11 betar_dot_Psi 0.03100 11.88 10 6 7 8 m_XC_cal_potential 0.02300 8.81 2 7 8 16 evolve_WFs_in_subspace 0.01300 4.98 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00800 3.07 6 9 10 22 m_CD_softpart 0.00800 3.07 1 10 Total cputime of ( 3809 )-th iteration 0.26100 / 824.609 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3810 93 2 2 ---- TOTAL ENERGY FOR 3810 -TH ITER= -78.604837154957 edel = -0.100573D-06 : SOLVER = SUBMAT + PKOSUGI KI= 30.059672830558 HA= 293.291576356751 XC= -23.856525355556 LO= -613.281312935230 NL= 17.375756980745 EW= 217.805994967776 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3811 93 2 3 ---- TOTAL ENERGY FOR 3811 -TH ITER= -78.604837220564 edel = -0.656075D-07 : SOLVER = SUBMAT + RMM3 KI= 30.059722351422 HA= 293.293161797829 XC= -23.856545825874 LO= -613.282975316658 NL= 17.375804804940 EW= 217.805994967776 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 3811) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.00 8 1 2 11 betar_dot_Psi 0.03200 20.00 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 17.50 36 3 4 8 m_XC_cal_potential 0.02200 13.75 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.75 2 5 6 22 m_CD_softpart 0.00700 4.38 1 6 7 12 energy_eigen_values 0.00500 3.12 2 7 8 10 modified_gram_schmidt 0.00200 1.25 2 8 9 24 m_CD_convergence_check 0.00100 0.62 1 9 Total cputime of ( 3811 )-th iteration 0.16000 / 825.029 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3812 93 2 4 ---- TOTAL ENERGY FOR 3812 -TH ITER= -78.604837269399 edel = -0.488350D-07 : SOLVER = SUBMAT + RMM3 KI= 30.059775465170 HA= 293.295399872747 XC= -23.856564114406 LO= -613.285274324372 NL= 17.375830863686 EW= 217.805994967776 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3813 93 2 5 ---- TOTAL ENERGY FOR 3813 -TH ITER= -78.604837302875 edel = -0.334752D-07 : SOLVER = SUBMAT + RMM3 KI= 30.059853280681 HA= 293.299614338281 XC= -23.856592024940 LO= -613.289597621917 NL= 17.375889757244 EW= 217.805994967776 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3814 93 2 6 ---- TOTAL ENERGY FOR 3814 -TH ITER= -78.604837304564 edel = -0.168941D-08 : SOLVER = SUBMAT + RMM3 KI= 30.059851317392 HA= 293.299529144737 XC= -23.856590612245 LO= -613.289511461505 NL= 17.375889339280 EW= 217.805994967776 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1689D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.965592429444D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 3814 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.328173 5.373021 12.079355 -0.000265 0.000000 0.000928 0.000966 !forc 2 11 9.928362 1.791007 34.189356 0.000265 0.000000 -0.000928 0.000966 !forc 3 2 8.445786 5.373021 10.656965 -0.000277 0.000000 0.000663 0.000718 !forc 4 12 5.810749 1.791007 35.611746 0.000277 0.000000 -0.000663 0.000718 !forc 5 3 3.838868 1.791007 9.327368 -0.000110 0.000000 0.000687 0.000696 !forc 6 13 10.417666 5.373021 36.941342 0.000110 0.000000 -0.000687 0.000696 !forc 7 4 10.518416 1.791007 9.152022 -0.000159 0.000000 0.000576 0.000598 !forc 8 14 3.738119 5.373021 37.116689 0.000159 0.000000 -0.000576 0.000598 !forc 9 6 7.020603 1.791007 6.208193 -0.000093 0.000000 0.000470 0.000479 !forc 10 16 7.235932 5.373021 40.060517 0.000093 0.000000 -0.000470 0.000479 STRESS TENSOR KI 0.0042014000 0.0000000000 0.0000054649 0.0000000000 0.0042348935 0.0000000000 0.0000054649 0.0000000000 0.0042719339 STRESS TENSOR G1 -0.0004171604 -0.0000000000 -0.0000044456 -0.0000000000 -0.0004155458 -0.0000000000 -0.0000044456 -0.0000000000 -0.0004266897 STRESS TENSOR G2 0.0002956888 0.0000000000 0.0000029545 0.0000000000 0.0002956300 0.0000000000 0.0000029545 0.0000000000 0.0003013928 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014235084 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014235084 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014235084 STRESS TENSOR XC -0.0015449799 -0.0000000000 -0.0000014911 -0.0000000000 -0.0015434242 -0.0000000000 -0.0000014911 -0.0000000000 -0.0015488053 STRESS TENSOR LO -0.1251954448 -0.0000000000 0.0007776723 -0.0000000000 -0.1271746833 -0.0000000000 0.0007776723 -0.0000000000 0.1208380080 STRESS TENSOR HA 0.0604802451 0.0000000000 -0.0002086098 0.0000000000 0.0613040960 0.0000000000 -0.0002086098 0.0000000000 -0.0597860044 STRESS TENSOR NL 0.0051493082 0.0000000000 -0.0000534159 0.0000000000 0.0051560035 0.0000000000 -0.0000534159 0.0000000000 0.0051232055 STRESS TENSOR EW 0.0569052201 0.0000000000 -0.0005234997 0.0000000000 0.0580372795 0.0000000000 -0.0005234997 0.0000000000 -0.0689022167 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000042514 0.0000000000 -0.0000038793 0.0000000000 0.0000141650 -0.0000000000 -0.0000038793 -0.0000000000 -0.0000038790 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000042514 0.0000000000 -0.0000038793 0.0000000000 0.0000141650 -0.0000000000 -0.0000038793 -0.0000000000 -0.0000038790 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.32817276 5.37302093 12.07935493 0.3035493 0.7500000 0.2610730 !ion 2 8.44578564 5.37302093 10.65696499 0.5920496 0.7500000 0.2303566 !ion 3 3.83886850 1.79100698 9.32736825 0.2692025 0.2500000 0.2015967 !ion 4 10.51841578 1.79100698 9.15202154 0.7372511 0.2500000 0.1978446 !ion 5 0.08724242 1.79100698 6.87015450 0.0062632 0.2500000 0.1484725 !ion 6 7.02060269 1.79100698 6.20819301 0.4920865 0.2500000 0.1342055 !ion 7 0.00915187 5.37302093 4.20707191 0.0007331 0.7500000 0.0909197 !ion 8 7.15519774 5.37302093 3.61793449 0.5014614 0.7500000 0.0782278 !ion 9 3.38741466 5.37302093 1.30395642 0.2373930 0.7500000 0.0281990 !ion 10 10.90849649 5.37302093 1.30253964 0.7644138 0.7500000 0.0282104 !ion 11 9.92836187 1.79100698 34.18935556 0.6964507 0.2500000 0.7389270 !ion 12 5.81074900 1.79100698 35.61174550 0.4079504 0.2500000 0.7696434 !ion 13 10.41766614 5.37302093 36.94134224 0.7307975 0.7500000 0.7984033 !ion 14 3.73811885 5.37302093 37.11668895 0.2627489 0.7500000 0.8021554 !ion 15 -0.10164663 5.37302093 39.40224984 -0.0062632 0.7500000 0.8515275 !ion 16 7.23593194 5.37302093 40.06051748 0.5079135 0.7500000 0.8657945 !ion 17 -0.02355608 1.79100698 42.06533243 -0.0007331 0.2500000 0.9090803 !ion 18 7.10133689 1.79100698 42.65077600 0.4985386 0.2500000 0.9217722 !ion 19 10.86911998 1.79100698 44.96475407 0.7626070 0.2500000 0.9718010 !ion 20 3.34803815 1.79100698 44.96617085 0.2355862 0.2500000 0.9717896 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05449437 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.004494 0.015447 0.022322 0.069633 0.080883 0.097534 ik = 2 0.028320 0.041356 0.047984 0.098129 0.099730 0.129310 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.08200 3 1 2 15 m_ES_Vnonlocal_W 0.04200 8 2 3 11 betar_dot_Psi 0.03000 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02600 36 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01300 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00600 2 8 9 10 modified_gram_schmidt 0.00200 2 9 10 23 m_CD_hardpart 0.00100 1 10 11 30 m_CD_wd_chgq 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303549 0.750000 0.261073 4.3282 5.3730 12.0794 1 1 1 !** 2 0.592050 0.750000 0.230357 8.4458 5.3730 10.6570 1 1 1 !** 3 0.269202 0.250000 0.201597 3.8389 1.7910 9.3274 1 1 1 !** 4 0.737251 0.250000 0.197845 10.5184 1.7910 9.1520 1 1 1 !** 5 0.006263 0.250000 0.148472 0.0872 1.7910 6.8702 1 1 1 !** 6 0.492086 0.250000 0.134205 7.0206 1.7910 6.2082 1 1 1 !** 7 0.000733 0.750000 0.090920 0.0092 5.3730 4.2071 1 1 1 !** 8 0.501461 0.750000 0.078228 7.1552 5.3730 3.6179 1 1 1 !** 9 0.237393 0.750000 0.028199 3.3874 5.3730 1.3040 1 1 1 !** 10 0.764414 0.750000 0.028210 10.9085 5.3730 1.3025 1 1 1 !** 11 0.696451 0.250000 0.738927 9.9284 1.7910 34.1894 1 1 1 !** 12 0.407950 0.250000 0.769643 5.8107 1.7910 35.6117 1 1 1 !** 13 0.730798 0.750000 0.798403 10.4177 5.3730 36.9413 1 1 1 !** 14 0.262749 0.750000 0.802155 3.7381 5.3730 37.1167 1 1 1 !** 15 -0.006263 0.750000 0.851528 -0.1016 5.3730 39.4022 1 1 1 !** 16 0.507914 0.750000 0.865795 7.2359 5.3730 40.0605 1 1 1 !** 17 -0.000733 0.250000 0.909080 -0.0236 1.7910 42.0653 1 1 1 !** 18 0.498539 0.250000 0.921772 7.1013 1.7910 42.6508 1 1 1 !** 19 0.762607 0.250000 0.971801 10.8691 1.7910 44.9648 1 1 1 !** 20 0.235586 0.250000 0.971790 3.3480 1.7910 44.9662 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2709388452 -0.0000000000 -0.0036938421 b_vector -0.0000000000 7.1640279130 -0.0000000000 c_vector -0.0144042108 0.0000000000 46.2724043339 -- stress tensor obtained from iteration_unit_cell 93 -- -0.0000042514 0.0000000000 -0.0000038793 0.0000000000 0.0000141650 -0.0000000000 -0.0000038793 -0.0000000000 -0.0000038790 -- current cps and pos -- 4.3281727644 5.3730209347 12.0793549290 0.3035492873 0.7500000000 0.2610730168 8.4457856381 5.3730209347 10.6569649901 0.5920496075 0.7500000000 0.2303565609 3.8388684990 1.7910069782 9.3273682478 0.2692024948 0.2500000000 0.2015966703 10.5184157836 1.7910069782 9.1520215439 0.7372511152 0.2500000000 0.1978445893 0.0872424202 1.7910069782 6.8701544960 0.0062631513 0.2500000000 0.1484724585 7.0206026915 1.7910069782 6.2081930100 0.4920864627 0.2500000000 0.1342054901 0.0091518692 5.3730209347 4.2070719064 0.0007330629 0.7500000000 0.0909197323 7.1551977425 5.3730209347 3.6179344908 0.5014613705 0.7500000000 0.0782277658 3.3874146584 5.3730209347 1.3039564203 0.2373929900 0.7500000000 0.0281989521 10.9084964864 5.3730209347 1.3025396408 0.7644138170 0.7500000000 0.0282104050 9.9283618700 1.7910069782 34.1893555628 0.6964507127 0.2500000000 0.7389269832 5.8107489962 1.7910069782 35.6117455017 0.4079503925 0.2500000000 0.7696434391 10.4176661354 5.3730209347 36.9413422440 0.7307975052 0.7500000000 0.7984033297 3.7381188508 5.3730209347 37.1166889479 0.2627488848 0.7500000000 0.8021554107 -0.1016466310 5.3730209347 39.4022498379 -0.0062631513 0.7500000000 0.8515275415 7.2359319429 5.3730209347 40.0605174818 0.5079135373 0.7500000000 0.8657945099 -0.0235560799 1.7910069782 42.0653324274 -0.0007330629 0.2500000000 0.9090802677 7.1013368919 1.7910069782 42.6507760011 0.4985386295 0.2500000000 0.9217722342 10.8691199760 1.7910069782 44.9647540715 0.7626070100 0.2500000000 0.9718010479 3.3480381480 1.7910069782 44.9661708510 0.2355861830 0.2500000000 0.9717895950 -- max. stress : 0.0000141650 -- -- force acting on the unit cell -- a_vector -0.0000606568 -0.0000000000 -0.0000553465 b_vector 0.0000000000 0.0001014782 0.0000000000 c_vector -0.0001794419 0.0000000000 -0.0001794358 !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0006669037 -0.0000000000 0.0007619935 b_vector -0.0000000000 -0.0007533436 0.0000000000 c_vector 0.0024729062 0.0000000000 -0.0073993088 max: 0.0073993088 -- new lattice -- a_vector 14.2716057489 -0.0000000000 -0.0029318486 b_vector -0.0000000000 7.1632745694 -0.0000000000 c_vector -0.0119313046 0.0000000000 46.2650050251 -- new cps and pos -- 4.3290208116 5.3724559270 12.0776544717 0.3035492873 0.7500000000 0.2610730168 8.4467501284 5.3724559270 10.6557116487 0.5920496075 0.7500000000 0.2303565609 3.8395465608 1.7908186423 9.3260817023 0.2692024948 0.2500000000 0.2015966703 10.5193967102 1.7908186423 9.1511194112 0.7372511152 0.2500000000 0.1978445893 0.0876137556 1.7908186423 6.8690606749 0.0062631513 0.2500000000 0.1484724585 7.0212627433 1.7908186423 6.2075749488 0.4920864627 0.2500000000 0.1342054901 0.0093771940 5.3724559270 4.2063997219 0.0007330629 0.7500000000 0.0909197323 7.1557256189 5.3724559270 3.6177377696 0.5014613705 0.7500000000 0.0782277658 3.3876427100 5.3724559270 1.3039286595 0.2373929900 0.7500000000 0.0281989521 10.9090760385 5.3724559270 1.3029133816 0.7644138170 0.7500000000 0.0282104050 9.9306536326 1.7908186423 34.1844187047 0.6964507127 0.2500000000 0.7389269832 5.8129243159 1.7908186423 35.6063615277 0.4079503925 0.2500000000 0.7696434391 10.4201278835 5.3724559270 36.9359914741 0.7307975052 0.7500000000 0.7984033297 3.7402777341 5.3724559270 37.1109537652 0.2627488848 0.7500000000 0.8021554107 -0.0995450602 5.3724559270 39.3959443502 -0.0062631513 0.7500000000 0.8515275415 7.2384117009 5.3724559270 40.0544982276 0.5079135373 0.7500000000 0.8657945099 -0.0213084986 1.7908186423 42.0586053032 -0.0007330629 0.2500000000 0.9090802677 7.1039488254 1.7908186423 42.6443354068 0.4985386295 0.2500000000 0.9217722342 10.8720317342 1.7908186423 44.9581445170 0.7626070100 0.2500000000 0.9718010479 3.3505984058 1.7908186423 44.9591597948 0.2355861830 0.2500000000 0.9717895950 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4403 0.0000 0.0000 14.2716 -0.0000 -0.0119 0.0000 0.8771 0.0000 -0.0000 7.1633 0.0000 0.0001 -0.0000 0.1358 -0.0029 -0.0000 46.2650 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.27161 a2= 7.16327 a3= 46.26501 a.u. a = 90.00000 b = 90.02655 g = 90.00000 deg. axis angle 19.03152 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4403 0.0000 0.0000 14.2716 -0.0000 -0.0119 0.0000 0.8771 0.0000 -0.0000 7.1633 0.0000 0.0001 -0.0000 0.1358 -0.0029 -0.0000 46.2650 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.329020812 5.372455927 12.077654472 0.000000000 2 8.446750128 5.372455927 10.655711649 0.000000000 3 3.839546561 1.790818642 9.326081702 0.000000000 4 10.519396710 1.790818642 9.151119411 0.000000000 5 0.087613756 1.790818642 6.869060675 0.000000000 6 7.021262743 1.790818642 6.207574949 0.000000000 7 0.009377194 5.372455927 4.206399722 0.000000000 8 7.155725619 5.372455927 3.617737770 0.000000000 9 3.387642710 5.372455927 1.303928659 0.000000000 10 10.909076039 5.372455927 1.302913382 0.000000000 11 9.930653633 1.790818642 34.184418705 0.000000000 12 5.812924316 1.790818642 35.606361528 0.000000000 13 10.420127883 5.372455927 36.935991474 0.000000000 14 3.740277734 5.372455927 37.110953765 0.000000000 15 -0.099545060 5.372455927 39.395944350 0.000000000 16 7.238411701 5.372455927 40.054498228 0.000000000 17 -0.021308499 1.790818642 42.058605303 0.000000000 18 7.103948825 1.790818642 42.644335407 0.000000000 19 10.872031734 1.790818642 44.958144517 0.000000000 20 3.350598406 1.790818642 44.959159795 0.000000000 === Symmetrized internal coordinates === 1 0.303549287 0.750000000 0.261073017 2 0.592049608 0.750000000 0.230356561 3 0.269202495 0.250000000 0.201596670 4 0.737251115 0.250000000 0.197844589 5 0.006263151 0.250000000 0.148472458 6 0.492086463 0.250000000 0.134205490 7 0.000733063 0.750000000 0.090919732 8 0.501461371 0.750000000 0.078227766 9 0.237392990 0.750000000 0.028198952 10 0.764413817 0.750000000 0.028210405 11 0.696450713 0.250000000 0.738926983 12 0.407950392 0.250000000 0.769643439 13 0.730797505 0.750000000 0.798403330 14 0.262748885 0.750000000 0.802155411 15 -0.006263151 0.750000000 0.851527542 16 0.507913537 0.750000000 0.865794510 17 -0.000733063 0.250000000 0.909080268 18 0.498538629 0.250000000 0.921772234 19 0.762607010 0.250000000 0.971801048 20 0.235586183 0.250000000 0.971789595 === Lattice parameters === a ,b ,c = 14.27160605 7.16327457 46.26500656 Bohr alpha,beta,gamma = 90.00000000 90.02654644 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 3.5816 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 3.5816 -0.0000 -1.0000 -0.0000 0.5000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 59 KNXP,KNYP,KNZP = 19 10 59 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 59 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5125 40915 40915 !pwBS kgp_reduced = 40915 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40915 !kgp = 40915 !kgp_reduced = 40915 !|| ista_kngp, iend_kngp = 1, 2046, mp_kngp = 2046, kngp = 40915 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 628 n_rGpv = 19 10 59 mmdim = 38 20 118 !pwBS: g_list size = 38 20 118 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 101348224 117437248 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 115836736 117379072 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1101 -0.3289 0.0679 -0.2500 -0.3750 0.5000 0.5000 2 -0.1101 -0.1096 0.0679 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5138 5138 6389 !# JJT(=sum(iba)) = 10228 MEAN GRV = 3.99992890 !# pwbs kg_gamma = 0 ! iba( 1) = 5090, nbase( 5090, 1) = 6389 ! iba( 2) = 5138, nbase( 5138, 2) = 5807 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2046, mp_kgpm = 2046, kgpm = 40915 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5090 <> !|| ik = 2 iba( 2) = 5138 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002018704492 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2018704492D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40915 newldg = 13569 Ewald sum = 0.217770426614D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 14 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.87000 1 1 2 8 m_XC_cal_potential 0.09400 4 2 3 15 m_ES_Vnonlocal_W 0.04200 8 3 4 11 betar_dot_Psi 0.03500 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03200 42 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 16 evolve_WFs_in_subspace 0.01300 2 8 9 12 energy_eigen_values 0.01200 4 9 10 4 m_PP_local_part 0.01000 1 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00500 4 12 13 23 m_CD_hardpart 0.00100 1 13 14 30 m_CD_wd_chgq 0.00100 1 14 <> ---- iteration(total, unitcell, ionic, elelctronic) = 3815 94 1 1 ---- TOTAL ENERGY FOR 3815 -TH ITER= -47.314435218779 edel = 0.312904D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.621428072218 HA= 218.709646000763 XC= -21.861857744934 LO= -530.937625048016 NL= 17.383587528537 EW= 217.770426613806 PC= 0.000000000000 EN= -0.000040641154 PHYSICALLY CORRECT ENERGY = -47.314414898202 ### Warning(4202): Number of <> = 1120, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 3815) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06200 23.94 6 1 2 17 decide_correction_vector 0.05400 20.85 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 16.99 54 3 4 20 prepare_Hloc_phi 0.04000 15.44 6 4 5 15 m_ES_Vnonlocal_W 0.03600 13.90 8 5 6 8 m_XC_cal_potential 0.02400 9.27 2 6 7 11 betar_dot_Psi 0.02200 8.49 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.79 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.63 6 9 10 22 m_CD_softpart 0.00800 3.09 1 10 Total cputime of ( 3815 )-th iteration 0.25900 / 826.855 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3816 94 1 2 ---- TOTAL ENERGY FOR 3816 -TH ITER= -75.835515456667 edel = -0.285211D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.813453063358 HA= 316.300524221116 XC= -24.300428105035 LO= -639.267434384947 NL= 20.847943135035 EW= 217.770426613806 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 48, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3817 94 1 3 ---- TOTAL ENERGY FOR 3817 -TH ITER= -77.584093802297 edel = -0.174858D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.704882933903 HA= 313.278336293497 XC= -24.381890885234 LO= -635.588561351623 NL= 19.632716520434 EW= 217.770426613806 PC= 0.000000000000 EN= -0.000003927079 PHYSICALLY CORRECT ENERGY = -77.584091838758 ---- iteration(total, unitcell, ionic, elelctronic) = 3818 94 1 4 ---- TOTAL ENERGY FOR 3818 -TH ITER= -78.183176209399 edel = -0.599082D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.236279858263 HA= 307.021726107727 XC= -24.279514289072 LO= -628.863543632894 NL= 18.931449132771 EW= 217.770426613806 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3819 94 1 5 ---- TOTAL ENERGY FOR 3819 -TH ITER= -78.430800971740 edel = -0.247625D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.447983551293 HA= 303.688736351025 XC= -24.000724284348 LO= -624.100741520199 NL= 17.763518316684 EW= 217.770426613806 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3820 94 1 6 ---- TOTAL ENERGY FOR 3820 -TH ITER= -78.467691716680 edel = -0.368907D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.341104617382 HA= 302.796876888299 XC= -23.962644414870 LO= -623.009533979385 NL= 17.596078558088 EW= 217.770426613806 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3821 94 1 7 ---- TOTAL ENERGY FOR 3821 -TH ITER= -78.523539905762 edel = -0.558482D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.309883099680 HA= 300.637323871139 XC= -23.954694698930 LO= -620.784161003540 NL= 17.497682212082 EW= 217.770426613806 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3822 94 1 8 ---- TOTAL ENERGY FOR 3822 -TH ITER= -78.535229782486 edel = -0.116899D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.276264879545 HA= 300.150886458189 XC= -23.941526316024 LO= -620.253946413992 NL= 17.462664995990 EW= 217.770426613806 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 397, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3823 94 1 9 ---- TOTAL ENERGY FOR 3823 -TH ITER= -78.576479505833 edel = -0.412497D-01 : SOLVER = SUBMAT + RMM3 KI= 30.186003399061 HA= 297.491203034159 XC= -23.904777718017 LO= -617.534755039134 NL= 17.415420204293 EW= 217.770426613806 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 943, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 3823) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03400 21.52 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02500 15.82 36 2 3 8 m_XC_cal_potential 0.02400 15.19 2 3 4 11 betar_dot_Psi 0.02400 15.19 10 4 5 16 evolve_WFs_in_subspace 0.01400 8.86 2 5 6 10 modified_gram_schmidt 0.01300 8.23 2 6 7 22 m_CD_softpart 0.00700 4.43 1 7 8 12 energy_eigen_values 0.00500 3.16 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 3823 )-th iteration 0.15800 / 828.830 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3824 94 1 10 ---- TOTAL ENERGY FOR 3824 -TH ITER= -78.586679752857 edel = -0.102002D-01 : SOLVER = SUBMAT + RMM3 KI= 30.152167532504 HA= 296.412718842178 XC= -23.892590317506 LO= -616.433074434408 NL= 17.403672010569 EW= 217.770426613806 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 134, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3825 94 1 11 ---- TOTAL ENERGY FOR 3825 -TH ITER= -78.589568520962 edel = -0.288877D-02 : SOLVER = SUBMAT + RMM3 KI= 30.164015420365 HA= 296.479058208283 XC= -23.898295291596 LO= -616.526005351480 NL= 17.421231879660 EW= 217.770426613806 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2663, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3826 94 1 12 ---- TOTAL ENERGY FOR 3826 -TH ITER= -78.596656625455 edel = -0.708810D-02 : SOLVER = SUBMAT + RMM3 KI= 30.144191339563 HA= 295.342968648812 XC= -23.891129716424 LO= -615.382420550108 NL= 17.419307038896 EW= 217.770426613806 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4165, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3827 94 1 13 ---- TOTAL ENERGY FOR 3827 -TH ITER= -78.603477981321 edel = -0.682136D-02 : SOLVER = SUBMAT + RMM3 KI= 30.096515507682 HA= 293.730721287620 XC= -23.870770515731 LO= -613.722125817996 NL= 17.391754943297 EW= 217.770426613806 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4465, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3828 94 1 14 ---- TOTAL ENERGY FOR 3828 -TH ITER= -78.602638480652 edel = 0.839501D-03 : SOLVER = SUBMAT + RMM3 KI= 30.067191609676 HA= 292.577430916580 XC= -23.857832286485 LO= -612.536189628236 NL= 17.376334294007 EW= 217.770426613806 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2590, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3829 94 1 15 ---- TOTAL ENERGY FOR 3829 -TH ITER= -78.604441051522 edel = -0.180257D-02 : SOLVER = SUBMAT + RMM3 KI= 30.082309982110 HA= 293.653586017837 XC= -23.865029676747 LO= -613.629186989738 NL= 17.383453001211 EW= 217.770426613806 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2222, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3830 94 1 16 ---- TOTAL ENERGY FOR 3830 -TH ITER= -78.604334085135 edel = 0.106966D-03 : SOLVER = SUBMAT + RMM3 KI= 30.076018098952 HA= 293.740568015265 XC= -23.862803173084 LO= -613.708746158467 NL= 17.380202518393 EW= 217.770426613806 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 974, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3831 94 1 17 ---- TOTAL ENERGY FOR 3831 -TH ITER= -78.604698063340 edel = -0.363978D-03 : SOLVER = SUBMAT + RMM3 KI= 30.073045816486 HA= 293.502963616164 XC= -23.861848887963 LO= -613.471738646418 NL= 17.382453424586 EW= 217.770426613806 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3832 94 1 18 ---- TOTAL ENERGY FOR 3832 -TH ITER= -78.604771633210 edel = -0.735699D-04 : SOLVER = SUBMAT + RMM3 KI= 30.063467466088 HA= 293.310039797338 XC= -23.858278292043 LO= -613.267537528216 NL= 17.377110309817 EW= 217.770426613806 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3833 94 1 19 ---- TOTAL ENERGY FOR 3833 -TH ITER= -78.604764523516 edel = 0.710969D-05 : SOLVER = SUBMAT + RMM3 KI= 30.065507840133 HA= 293.415748093579 XC= -23.859083397359 LO= -613.375638891888 NL= 17.378275218213 EW= 217.770426613806 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3834 94 1 20 ---- TOTAL ENERGY FOR 3834 -TH ITER= -78.604794313559 edel = -0.297900D-04 : SOLVER = SUBMAT + RMM3 KI= 30.063486158278 HA= 293.336880661765 XC= -23.858136396724 LO= -613.294234661249 NL= 17.376783310566 EW= 217.770426613806 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3835 94 1 21 ---- TOTAL ENERGY FOR 3835 -TH ITER= -78.604805632925 edel = -0.113194D-04 : SOLVER = SUBMAT + RMM3 KI= 30.062854613285 HA= 293.282554574690 XC= -23.857876283645 LO= -613.239457688987 NL= 17.376692537926 EW= 217.770426613806 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 3835) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03200 18.39 8 1 2 16 evolve_WFs_in_subspace 0.02700 15.52 2 2 3 13 m_ES_WF_in_Rspace(1) 0.02500 14.37 36 3 4 11 betar_dot_Psi 0.02500 14.37 10 4 5 8 m_XC_cal_potential 0.02400 13.79 2 5 6 10 modified_gram_schmidt 0.01400 8.05 2 6 7 22 m_CD_softpart 0.00700 4.02 1 7 8 12 energy_eigen_values 0.00500 2.87 2 8 9 25 m_CD_mix_pulay 0.00100 0.57 1 9 Total cputime of ( 3835 )-th iteration 0.17400 / 830.760 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3836 94 1 22 ---- TOTAL ENERGY FOR 3836 -TH ITER= -78.604807765972 edel = -0.213305D-05 : SOLVER = SUBMAT + RMM3 KI= 30.062399976536 HA= 293.248803806584 XC= -23.857643305585 LO= -613.205437905480 NL= 17.376643048168 EW= 217.770426613806 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 3836) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03400 21.12 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02600 16.15 36 2 3 8 m_XC_cal_potential 0.02500 15.53 2 3 4 11 betar_dot_Psi 0.02300 14.29 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.32 2 5 6 10 modified_gram_schmidt 0.01300 8.07 2 6 7 22 m_CD_softpart 0.00700 4.35 1 7 8 12 energy_eigen_values 0.00500 3.11 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 10 25 m_CD_mix_pulay 0.00100 0.62 1 10 Total cputime of ( 3836 )-th iteration 0.16100 / 830.920 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3837 94 1 23 ---- TOTAL ENERGY FOR 3837 -TH ITER= -78.604807800519 edel = -0.345474D-07 : SOLVER = SUBMAT + RMM3 KI= 30.062226678134 HA= 293.240353234904 XC= -23.857566575356 LO= -613.196799185971 NL= 17.376551433963 EW= 217.770426613806 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3838 94 1 24 ---- TOTAL ENERGY FOR 3838 -TH ITER= -78.604809146027 edel = -0.134551D-05 : SOLVER = SUBMAT + RMM3 KI= 30.062441339553 HA= 293.252936851992 XC= -23.857657126652 LO= -613.209590725702 NL= 17.376633900976 EW= 217.770426613806 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3839 94 1 25 ---- TOTAL ENERGY FOR 3839 -TH ITER= -78.604809339885 edel = -0.193858D-06 : SOLVER = SUBMAT + RMM3 KI= 30.062399911413 HA= 293.254092224055 XC= -23.857639777566 LO= -613.210677311397 NL= 17.376588999804 EW= 217.770426613806 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3840 94 1 26 ---- TOTAL ENERGY FOR 3840 -TH ITER= -78.604809698798 edel = -0.358912D-06 : SOLVER = SUBMAT + RMM3 KI= 30.062502988102 HA= 293.262589824791 XC= -23.857684295572 LO= -613.219263919690 NL= 17.376619089765 EW= 217.770426613806 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3841 94 1 27 ---- TOTAL ENERGY FOR 3841 -TH ITER= -78.604809710157 edel = -0.113596D-07 : SOLVER = SUBMAT + RMM3 KI= 30.062629411707 HA= 293.271638552112 XC= -23.857734927084 LO= -613.228431489001 NL= 17.376662128304 EW= 217.770426613806 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3842 94 1 28 ---- TOTAL ENERGY FOR 3842 -TH ITER= -78.604809757146 edel = -0.469887D-07 : SOLVER = SUBMAT + RMM3 KI= 30.062604545756 HA= 293.269813325402 XC= -23.857724387681 LO= -613.226583345805 NL= 17.376653491377 EW= 217.770426613806 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3843 94 1 29 ---- TOTAL ENERGY FOR 3843 -TH ITER= -78.604809787085 edel = -0.299393D-07 : SOLVER = SUBMAT + RMM3 KI= 30.062582762593 HA= 293.268186674321 XC= -23.857715128411 LO= -613.224939494690 NL= 17.376648785296 EW= 217.770426613806 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3844 94 1 30 ---- TOTAL ENERGY FOR 3844 -TH ITER= -78.604809795997 edel = -0.891228D-08 : SOLVER = SUBMAT + RMM3 KI= 30.062563260536 HA= 293.267774548461 XC= -23.857707388247 LO= -613.224505619119 NL= 17.376638788566 EW= 217.770426613806 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3845 94 1 31 ---- TOTAL ENERGY FOR 3845 -TH ITER= -78.604809802862 edel = -0.686440D-08 : SOLVER = SUBMAT + RMM3 KI= 30.062546751922 HA= 293.266786884605 XC= -23.857700575334 LO= -613.223503174583 NL= 17.376633696722 EW= 217.770426613806 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3846 94 1 32 ---- TOTAL ENERGY FOR 3846 -TH ITER= -78.604809804726 edel = -0.186428D-08 : SOLVER = SUBMAT + RMM3 KI= 30.062529423796 HA= 293.265719567250 XC= -23.857693692174 LO= -613.222420386854 NL= 17.376628669451 EW= 217.770426613806 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1864D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.100727051341D-02 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 3846 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.329021 5.372456 12.077654 -0.000266 0.000000 0.000972 0.001007 !forc 2 11 9.930654 1.790819 34.184419 0.000266 0.000000 -0.000972 0.001007 !forc 3 2 8.446750 5.372456 10.655712 -0.000306 0.000000 0.000687 0.000753 !forc 4 12 5.812924 1.790819 35.606362 0.000306 0.000000 -0.000687 0.000753 !forc 5 3 3.839547 1.790819 9.326082 -0.000146 0.000000 0.000689 0.000705 !forc 6 13 10.420128 5.372456 36.935991 0.000146 0.000000 -0.000689 0.000705 !forc 7 4 10.519397 1.790819 9.151119 -0.000145 0.000000 0.000583 0.000600 !forc 8 14 3.740278 5.372456 37.110954 0.000145 0.000000 -0.000583 0.000600 !forc 9 5 0.087614 1.790819 6.869061 -0.000041 0.000000 0.000511 0.000513 !forc 10 15 -0.099545 5.372456 39.395944 0.000041 0.000000 -0.000511 0.000513 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 40915 newldg = 13569 Ewald sum = 0.217588755091D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 3846) >> no id subroutine name time(sec) r(%) count no(2) 1 8 m_XC_cal_potential 0.03500 17.07 3 1 2 13 m_ES_WF_in_Rspace(1) 0.03300 16.10 42 2 3 15 m_ES_Vnonlocal_W 0.03300 16.10 8 3 4 11 betar_dot_Psi 0.02700 13.17 12 4 5 10 modified_gram_schmidt 0.01600 7.80 4 5 6 16 evolve_WFs_in_subspace 0.01500 7.32 2 6 7 26 m_Force_term_drv_of_flmt 0.01500 7.32 1 7 8 12 energy_eigen_values 0.01200 5.85 4 8 9 22 m_CD_softpart 0.00700 3.41 1 9 10 25 m_CD_mix_pulay 0.00100 0.49 1 10 Total cputime of ( 3846 )-th iteration 0.20500 / 832.563 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3847 94 2 1 ---- TOTAL ENERGY FOR 3847 -TH ITER= -78.604830852240 edel = -0.210475D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.059374504623 HA= 293.087391100307 XC= -23.856407708214 LO= -612.859504545452 NL= 17.375560705531 EW= 217.588755090965 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 3847) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06200 23.85 6 1 2 17 decide_correction_vector 0.05700 21.92 6 2 3 20 prepare_Hloc_phi 0.03900 15.00 6 3 4 13 m_ES_WF_in_Rspace(1) 0.03800 14.62 54 4 5 15 m_ES_Vnonlocal_W 0.03500 13.46 8 5 6 8 m_XC_cal_potential 0.02400 9.23 2 6 7 11 betar_dot_Psi 0.02200 8.46 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.77 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01300 5.00 6 9 10 22 m_CD_softpart 0.00700 2.69 1 10 Total cputime of ( 3847 )-th iteration 0.26000 / 832.823 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3848 94 2 2 ---- TOTAL ENERGY FOR 3848 -TH ITER= -78.604830923419 edel = -0.711795D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.059270906649 HA= 293.078735792680 XC= -23.856373390498 LO= -612.850905612803 NL= 17.375686289588 EW= 217.588755090965 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 3848) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06200 22.88 6 1 2 17 decide_correction_vector 0.05700 21.03 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04000 14.76 54 3 4 20 prepare_Hloc_phi 0.03900 14.39 6 4 5 15 m_ES_Vnonlocal_W 0.03500 12.92 8 5 6 8 m_XC_cal_potential 0.03500 12.92 2 6 7 11 betar_dot_Psi 0.02300 8.49 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.54 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.43 6 9 10 22 m_CD_softpart 0.00700 2.58 1 10 Total cputime of ( 3848 )-th iteration 0.27100 / 833.094 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3849 94 2 3 ---- TOTAL ENERGY FOR 3849 -TH ITER= -78.604830988799 edel = -0.653795D-07 : SOLVER = SUBMAT + RMM3 KI= 30.059319344255 HA= 293.080391434923 XC= -23.856393548521 LO= -612.852634923278 NL= 17.375731612858 EW= 217.588755090965 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 3849) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 20.62 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02800 17.50 36 2 3 8 m_XC_cal_potential 0.02400 15.00 2 3 4 11 betar_dot_Psi 0.02300 14.38 10 4 5 16 evolve_WFs_in_subspace 0.01600 10.00 2 5 6 10 modified_gram_schmidt 0.01300 8.12 2 6 7 22 m_CD_softpart 0.00700 4.38 1 7 8 12 energy_eigen_values 0.00500 3.12 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 3849 )-th iteration 0.16000 / 833.254 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3850 94 2 4 ---- TOTAL ENERGY FOR 3850 -TH ITER= -78.604831045161 edel = -0.563624D-07 : SOLVER = SUBMAT + RMM3 KI= 30.059370247714 HA= 293.082645984462 XC= -23.856411018326 LO= -612.854949028937 NL= 17.375757678961 EW= 217.588755090965 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3851 94 2 5 ---- TOTAL ENERGY FOR 3851 -TH ITER= -78.604831071702 edel = -0.265409D-07 : SOLVER = SUBMAT + RMM3 KI= 30.059448826537 HA= 293.086885209762 XC= -23.856439439040 LO= -612.859298232278 NL= 17.375817472353 EW= 217.588755090965 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3852 94 2 6 ---- TOTAL ENERGY FOR 3852 -TH ITER= -78.604831073393 edel = -0.169062D-08 : SOLVER = SUBMAT + RMM3 KI= 30.059447342835 HA= 293.086772003168 XC= -23.856438090130 LO= -612.859184545550 NL= 17.375817125319 EW= 217.588755090965 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1691D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.945122320990D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 3852 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.328091 5.372456 12.081055 -0.000263 0.000000 0.000908 0.000945 !forc 2 11 9.931583 1.790819 34.181018 0.000263 0.000000 -0.000908 0.000945 !forc 3 2 8.445678 5.372456 10.658118 -0.000274 0.000000 0.000658 0.000713 !forc 4 12 5.813996 1.790819 35.603955 0.000274 0.000000 -0.000658 0.000713 !forc 5 3 3.839034 1.790819 9.328494 -0.000107 0.000000 0.000682 0.000690 !forc 6 13 10.420640 5.372456 36.933579 0.000107 0.000000 -0.000682 0.000690 !forc 7 4 10.518890 1.790819 9.153159 -0.000162 0.000000 0.000572 0.000595 !forc 8 14 3.740784 5.372456 37.108914 0.000162 0.000000 -0.000572 0.000595 !forc 9 6 7.020967 1.790819 6.209275 -0.000100 0.000000 0.000466 0.000476 !forc 10 16 7.238707 5.372456 40.052798 0.000100 0.000000 -0.000466 0.000476 STRESS TENSOR KI 0.0042021274 -0.0000000000 0.0000054275 -0.0000000000 0.0042360665 -0.0000000000 0.0000054275 -0.0000000000 0.0042726375 STRESS TENSOR G1 -0.0004172461 0.0000000000 -0.0000044471 0.0000000000 -0.0004156336 0.0000000000 -0.0000044471 0.0000000000 -0.0004267635 STRESS TENSOR G2 0.0002957503 -0.0000000000 0.0000029555 -0.0000000000 0.0002956929 -0.0000000000 0.0000029555 -0.0000000000 0.0003014456 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014238120 0.0000000000 -0.0000000000 0.0000000000 -0.0014238120 0.0000000000 -0.0000000000 0.0000000000 -0.0014238120 STRESS TENSOR XC -0.0015453078 0.0000000000 -0.0000014916 0.0000000000 -0.0015437526 0.0000000000 -0.0000014916 0.0000000000 -0.0015491298 STRESS TENSOR LO -0.1251304086 0.0000000000 0.0007649978 0.0000000000 -0.1271116256 0.0000000000 0.0007649978 0.0000000000 0.1207722329 STRESS TENSOR HA 0.0604479967 -0.0000000000 -0.0002023452 -0.0000000000 0.0612726286 -0.0000000000 -0.0002023452 -0.0000000000 -0.0597537568 STRESS TENSOR NL 0.0051503455 -0.0000000000 -0.0000534178 -0.0000000000 0.0051571163 -0.0000000000 -0.0000534178 -0.0000000000 0.0051243029 STRESS TENSOR EW 0.0568708175 -0.0000000000 -0.0005170689 -0.0000000000 0.0580039505 -0.0000000000 -0.0005170689 -0.0000000000 -0.0688703629 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000044294 -0.0000000000 -0.0000038983 -0.0000000000 0.0000143836 0.0000000000 -0.0000038983 0.0000000000 -0.0000040762 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000044294 -0.0000000000 -0.0000038983 -0.0000000000 0.0000143836 0.0000000000 -0.0000038983 0.0000000000 -0.0000040762 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.32809143 5.37245593 12.08105521 0.3034842 0.7500000 0.2611465 !ion 2 8.44567827 5.37245593 10.65811780 0.5919745 0.7500000 0.2304086 !ion 3 3.83903443 1.79081864 9.32849384 0.2691667 0.2500000 0.2016488 !ion 4 10.51889023 1.79081864 9.15315869 0.7372157 0.2500000 0.1978887 !ion 5 0.08747069 1.79081864 6.87084931 0.0062532 0.2500000 0.1485111 !ion 6 7.02096736 1.79081864 6.20927483 0.4920658 0.2500000 0.1342422 !ion 7 0.00915859 5.37245593 4.20734559 0.0007178 0.7500000 0.0909402 !ion 8 7.15550925 5.37245593 3.61853637 0.5014462 0.7500000 0.0782450 !ion 9 3.38769845 5.37245593 1.30432947 0.2373969 0.7500000 0.0282076 !ion 10 10.90906549 5.37245593 1.30336513 0.7644131 0.7500000 0.0282202 !ion 11 9.93158301 1.79081864 34.18101797 0.6965158 0.2500000 0.7388535 !ion 12 5.81399617 1.79081864 35.60395538 0.4080255 0.2500000 0.7695914 !ion 13 10.42064002 5.37245593 36.93357934 0.7308333 0.7500000 0.7983512 !ion 14 3.74078421 5.37245593 37.10891449 0.2627843 0.7500000 0.8021113 !ion 15 -0.09940199 5.37245593 39.39415572 -0.0062532 0.7500000 0.8514889 !ion 16 7.23870709 5.37245593 40.05279835 0.5079342 0.7500000 0.8657578 !ion 17 -0.02108989 1.79081864 42.05765943 -0.0007178 0.2500000 0.9090598 !ion 18 7.10416520 1.79081864 42.64353681 0.4985538 0.2500000 0.9217550 !ion 19 10.87197599 1.79081864 44.95774371 0.7626031 0.2500000 0.9717924 !ion 20 3.35060895 1.79081864 44.95870804 0.2355869 0.2500000 0.9717798 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05321379 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.004547 0.015485 0.022358 0.069687 0.080935 0.097580 ik = 2 0.028369 0.041396 0.048025 0.098197 0.099805 0.129365 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.03200 8 2 3 13 m_ES_WF_in_Rspace(1) 0.03000 36 3 4 11 betar_dot_Psi 0.02300 10 4 5 16 evolve_WFs_in_subspace 0.01500 2 5 6 26 m_Force_term_drv_of_flmt 0.01500 1 6 7 10 modified_gram_schmidt 0.01300 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00600 2 9 10 23 m_CD_hardpart 0.00100 1 10 11 28 m_Force_term_Elocal_and_Epc 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303484 0.750000 0.261147 4.3281 5.3725 12.0811 1 1 1 !** 2 0.591975 0.750000 0.230409 8.4457 5.3725 10.6581 1 1 1 !** 3 0.269167 0.250000 0.201649 3.8390 1.7908 9.3285 1 1 1 !** 4 0.737216 0.250000 0.197889 10.5189 1.7908 9.1532 1 1 1 !** 5 0.006253 0.250000 0.148511 0.0875 1.7908 6.8708 1 1 1 !** 6 0.492066 0.250000 0.134242 7.0210 1.7908 6.2093 1 1 1 !** 7 0.000718 0.750000 0.090940 0.0092 5.3725 4.2073 1 1 1 !** 8 0.501446 0.750000 0.078245 7.1555 5.3725 3.6185 1 1 1 !** 9 0.237397 0.750000 0.028208 3.3877 5.3725 1.3043 1 1 1 !** 10 0.764413 0.750000 0.028220 10.9091 5.3725 1.3034 1 1 1 !** 11 0.696516 0.250000 0.738853 9.9316 1.7908 34.1810 1 1 1 !** 12 0.408025 0.250000 0.769591 5.8140 1.7908 35.6040 1 1 1 !** 13 0.730833 0.750000 0.798351 10.4206 5.3725 36.9336 1 1 1 !** 14 0.262784 0.750000 0.802111 3.7408 5.3725 37.1089 1 1 1 !** 15 -0.006253 0.750000 0.851489 -0.0994 5.3725 39.3942 1 1 1 !** 16 0.507934 0.750000 0.865758 7.2387 5.3725 40.0528 1 1 1 !** 17 -0.000718 0.250000 0.909060 -0.0211 1.7908 42.0577 1 1 1 !** 18 0.498554 0.250000 0.921755 7.1042 1.7908 42.6435 1 1 1 !** 19 0.762603 0.250000 0.971792 10.8720 1.7908 44.9577 1 1 1 !** 20 0.235587 0.250000 0.971780 3.3506 1.7908 44.9587 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2716057489 -0.0000000000 -0.0029318486 b_vector -0.0000000000 7.1632745694 -0.0000000000 c_vector -0.0119313046 0.0000000000 46.2650050251 -- stress tensor obtained from iteration_unit_cell 94 -- -0.0000044294 -0.0000000000 -0.0000038983 -0.0000000000 0.0000143836 0.0000000000 -0.0000038983 0.0000000000 -0.0000040762 -- current cps and pos -- 4.3280914321 5.3724559270 12.0810552111 0.3034842278 0.7500000000 0.2611465183 8.4456782726 5.3724559270 10.6581178007 0.5919745469 0.7500000000 0.2304085642 3.8390344279 1.7908186423 9.3284938397 0.2691666536 0.2500000000 0.2016488054 10.5188902346 1.7908186423 9.1531586885 0.7372156637 0.2500000000 0.1978886653 0.0874706871 1.7908186423 6.8708493076 0.0062531589 0.2500000000 0.1485111184 7.0209673574 1.7908186423 6.2092748284 0.4920657960 0.2500000000 0.1342422310 0.0091585874 5.3724559270 4.2073455945 0.0007177624 0.7500000000 0.0909401760 7.1555092453 5.3724559270 3.6185363673 0.5014462238 0.7500000000 0.0782450262 3.3876984534 5.3724559270 1.3043294692 0.2373969031 0.7500000000 0.0282076157 10.9090654941 5.3724559270 1.3033651336 0.7644130863 0.7500000000 0.0282201694 9.9315830122 1.7908186423 34.1810179653 0.6965157722 0.2500000000 0.7388534817 5.8139961716 1.7908186423 35.6039553757 0.4080254531 0.2500000000 0.7695914358 10.4206400164 5.3724559270 36.9335793367 0.7308333464 0.7500000000 0.7983511946 3.7407842097 5.3724559270 37.1089144879 0.2627843363 0.7500000000 0.8021113347 -0.0994019917 5.3724559270 39.3941557175 -0.0062531589 0.7500000000 0.8514888816 7.2387070869 5.3724559270 40.0527983480 0.5079342040 0.7500000000 0.8657577690 -0.0210898920 1.7908186423 42.0576594306 -0.0007177624 0.2500000000 0.9090598240 7.1041651990 1.7908186423 42.6435368091 0.4985537762 0.2500000000 0.9217549738 10.8719759909 1.7908186423 44.9577437072 0.7626030969 0.2500000000 0.9717923843 3.3506089502 1.7908186423 44.9587080429 0.2355869137 0.2500000000 0.9717798306 -- max. stress : 0.0000143836 -- -- force acting on the unit cell -- a_vector -0.0000632029 -0.0000000000 -0.0000556225 b_vector 0.0000000000 0.0001030338 0.0000000000 c_vector -0.0001803004 0.0000000000 -0.0001885387 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0007609613 -0.0000000000 0.0008652334 b_vector -0.0000000000 -0.0008761478 0.0000000000 c_vector 0.0028079329 0.0000000000 -0.0080623482 max: 0.0080623482 -- new lattice -- a_vector 14.2723667102 -0.0000000000 -0.0020666152 b_vector -0.0000000000 7.1623984216 -0.0000000000 c_vector -0.0091233717 0.0000000000 46.2569426768 -- new cps and pos -- 4.3290556537 5.3717988162 12.0792123417 0.3034842278 0.7500000000 0.2611465183 8.4467757142 5.3717988162 10.6567723628 0.5919745469 0.7500000000 0.2304085642 3.8398054696 1.7905996054 9.3271009688 0.2691666536 0.2500000000 0.2016488054 10.5200068853 1.7905996054 9.1522011048 0.7372156637 0.2500000000 0.1978886653 0.0878924548 1.7905996054 6.8696573697 0.0062531589 0.2500000000 0.1485111184 7.0217187436 1.7905996054 6.2086182725 0.4920657960 0.2500000000 0.1342422310 0.0094144875 5.3717988162 4.2066130242 0.0007177624 0.7500000000 0.0909401760 7.1561105333 5.3717988162 3.6183393967 0.5014462238 0.7500000000 0.0782450262 3.3879583083 5.3717988162 1.3043074533 0.2373969031 0.7500000000 0.0282076157 10.9097264232 5.3717988162 1.3037990085 0.7644130863 0.7500000000 0.0282201694 9.9341876847 1.7905996054 34.1756637199 0.6965157722 0.2500000000 0.7388534817 5.8164676243 1.7905996054 35.5981036988 0.4080254531 0.2500000000 0.7695914358 10.4234378689 5.3717988162 36.9277750928 0.7308333464 0.7500000000 0.7983511946 3.7432364532 5.3717988162 37.1026749568 0.2627843363 0.7500000000 0.8021113347 -0.0970158265 5.3717988162 39.3872853072 -0.0062531589 0.7500000000 0.8514888816 7.2415245949 5.3717988162 40.0462577891 0.5079342040 0.7500000000 0.8657577690 -0.0185378593 1.7905996054 42.0503296527 -0.0007177624 0.2500000000 0.9090598240 7.1071328052 1.7905996054 42.6365366649 0.4985537762 0.2500000000 0.9217549738 10.8752850302 1.7905996054 44.9505686083 0.7626030969 0.2500000000 0.9717923843 3.3535169152 1.7905996054 44.9510770531 0.2355869137 0.2500000000 0.9717798306 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4402 0.0000 0.0000 14.2724 -0.0000 -0.0091 0.0000 0.8772 0.0000 -0.0000 7.1624 0.0000 0.0001 -0.0000 0.1358 -0.0021 -0.0000 46.2569 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.27237 a2= 7.16240 a3= 46.25694 a.u. a = 90.00000 b = 90.01960 g = 90.00000 deg. axis angle 19.03736 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4402 0.0000 0.0000 14.2724 -0.0000 -0.0091 0.0000 0.8772 0.0000 -0.0000 7.1624 0.0000 0.0001 -0.0000 0.1358 -0.0021 -0.0000 46.2569 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.329055654 5.371798816 12.079212342 0.000000000 2 8.446775714 5.371798816 10.656772363 0.000000000 3 3.839805470 1.790599605 9.327100969 0.000000000 4 10.520006885 1.790599605 9.152201105 0.000000000 5 0.087892455 1.790599605 6.869657370 0.000000000 6 7.021718744 1.790599605 6.208618273 0.000000000 7 0.009414488 5.371798816 4.206613024 0.000000000 8 7.156110533 5.371798816 3.618339397 0.000000000 9 3.387958308 5.371798816 1.304307453 0.000000000 10 10.909726423 5.371798816 1.303799008 0.000000000 11 9.934187685 1.790599605 34.175663720 0.000000000 12 5.816467624 1.790599605 35.598103699 0.000000000 13 10.423437869 5.371798816 36.927775093 0.000000000 14 3.743236453 5.371798816 37.102674957 0.000000000 15 -0.097015827 5.371798816 39.387285307 0.000000000 16 7.241524595 5.371798816 40.046257789 0.000000000 17 -0.018537859 1.790599605 42.050329653 0.000000000 18 7.107132805 1.790599605 42.636536665 0.000000000 19 10.875285030 1.790599605 44.950568608 0.000000000 20 3.353516915 1.790599605 44.951077053 0.000000000 === Symmetrized internal coordinates === 1 0.303484228 0.750000000 0.261146518 2 0.591974547 0.750000000 0.230408564 3 0.269166654 0.250000000 0.201648805 4 0.737215664 0.250000000 0.197888665 5 0.006253159 0.250000000 0.148511118 6 0.492065796 0.250000000 0.134242231 7 0.000717762 0.750000000 0.090940176 8 0.501446224 0.750000000 0.078245026 9 0.237396903 0.750000000 0.028207616 10 0.764413086 0.750000000 0.028220169 11 0.696515772 0.250000000 0.738853482 12 0.408025453 0.250000000 0.769591436 13 0.730833346 0.750000000 0.798351195 14 0.262784336 0.750000000 0.802111335 15 -0.006253159 0.750000000 0.851488882 16 0.507934204 0.750000000 0.865757769 17 -0.000717762 0.250000000 0.909059824 18 0.498553776 0.250000000 0.921754974 19 0.762603097 0.250000000 0.971792384 20 0.235586914 0.250000000 0.971779831 === Lattice parameters === a ,b ,c = 14.27236686 7.16239842 46.25694358 Bohr alpha,beta,gamma = 90.00000000 90.01959692 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 3.5812 0.0000 1.0000 0.0000 0.5000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 3.5812 -0.0000 -1.0000 -0.0000 0.5000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 59 KNXP,KNYP,KNZP = 19 10 59 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 59 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5121 40903 40903 !pwBS kgp_reduced = 40903 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40903 !kgp = 40903 !kgp_reduced = 40903 !|| ista_kngp, iend_kngp = 1, 2046, mp_kngp = 2046, kngp = 40903 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 628 n_rGpv = 19 10 59 mmdim = 38 20 118 !pwBS: g_list size = 38 20 118 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 78511616 117428672 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 117428864 120013568 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1100 -0.3290 0.0679 -0.2500 -0.3750 0.5000 0.5000 2 -0.1100 -0.1097 0.0679 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5134 5134 6385 !# JJT(=sum(iba)) = 10222 MEAN GRV = 3.99990578 !# pwbs kg_gamma = 0 ! iba( 1) = 5088, nbase( 5088, 1) = 6385 ! iba( 2) = 5134, nbase( 5134, 2) = 5799 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2046, mp_kgpm = 2046, kgpm = 40903 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5088 <> !|| ik = 2 iba( 2) = 5134 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002019195613 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2019195613D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40903 newldg = 13573 Ewald sum = 0.217551498879D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.87100 1 1 2 8 m_XC_cal_potential 0.08700 4 2 3 13 m_ES_WF_in_Rspace(1) 0.03400 42 3 4 15 m_ES_Vnonlocal_W 0.03200 8 4 5 11 betar_dot_Psi 0.02900 12 5 6 2 m_PP_vanderbilt_type 0.01700 2 6 7 10 modified_gram_schmidt 0.01500 4 7 8 16 evolve_WFs_in_subspace 0.01500 2 8 9 26 m_Force_term_drv_of_flmt 0.01500 1 9 10 12 energy_eigen_values 0.01100 4 10 11 4 m_PP_local_part 0.01000 1 11 12 22 m_CD_softpart 0.00700 1 12 13 23 m_CD_hardpart 0.00100 1 13 14 28 m_Force_term_Elocal_and_Epc 0.00100 1 14 15 30 m_CD_wd_chgq 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 3853 95 1 1 ---- TOTAL ENERGY FOR 3853 -TH ITER= -49.235357760464 edel = 0.293695D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.071776321090 HA= 228.182045452491 XC= -21.934011196030 LO= -541.845913996421 NL= 17.739502731476 EW= 217.551498878884 PC= 0.000000000000 EN= -0.000255951955 PHYSICALLY CORRECT ENERGY = -49.235229784486 ### Warning(4202): Number of <> = 1038, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 3853) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.39 6 1 2 17 decide_correction_vector 0.05500 21.24 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 16.60 54 3 4 15 m_ES_Vnonlocal_W 0.04300 16.60 8 4 5 20 prepare_Hloc_phi 0.04000 15.44 6 5 6 11 betar_dot_Psi 0.03000 11.58 10 6 7 8 m_XC_cal_potential 0.02300 8.88 2 7 8 16 evolve_WFs_in_subspace 0.01200 4.63 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.70 6 9 10 22 m_CD_softpart 0.00700 2.70 1 10 Total cputime of ( 3853 )-th iteration 0.25900 / 835.071 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3854 95 1 2 ---- TOTAL ENERGY FOR 3854 -TH ITER= -76.018721368419 edel = -0.267834D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.837850196328 HA= 310.323552633155 XC= -24.253992592697 LO= -633.241247434984 NL= 20.764127167831 EW= 217.551498878884 PC= 0.000000000000 EN= -0.000510216935 PHYSICALLY CORRECT ENERGY = -76.018466259951 ### Warning(4202): Number of <> = 55, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3855 95 1 3 ---- TOTAL ENERGY FOR 3855 -TH ITER= -77.729740577540 edel = -0.171102D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.751281069744 HA= 309.514485972513 XC= -24.391415083447 LO= -631.789564509003 NL= 19.633973093769 EW= 217.551498878884 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3856 95 1 4 ---- TOTAL ENERGY FOR 3856 -TH ITER= -78.183407558029 edel = -0.453667D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.263478209434 HA= 307.091652650113 XC= -24.287202365883 LO= -628.711075972795 NL= 18.908241042217 EW= 217.551498878884 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 3856) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.07000 25.74 6 1 2 17 decide_correction_vector 0.05800 21.32 6 2 3 15 m_ES_Vnonlocal_W 0.04200 15.44 8 3 4 13 m_ES_WF_in_Rspace(1) 0.03900 14.34 54 4 5 20 prepare_Hloc_phi 0.03900 14.34 6 5 6 11 betar_dot_Psi 0.03000 11.03 10 6 7 8 m_XC_cal_potential 0.02300 8.46 2 7 8 16 evolve_WFs_in_subspace 0.01300 4.78 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01000 3.68 6 9 10 22 m_CD_softpart 0.00800 2.94 1 10 Total cputime of ( 3856 )-th iteration 0.27200 / 835.863 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3857 95 1 5 ---- TOTAL ENERGY FOR 3857 -TH ITER= -78.438080671237 edel = -0.254673D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.354825081780 HA= 303.175125437956 XC= -23.969478148637 LO= -623.199776868852 NL= 17.649724947631 EW= 217.551498878884 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 3857) >> no id subroutine name time(sec) r(%) count no(2) 1 17 decide_correction_vector 0.05700 21.67 6 1 2 21 evolve_WFs_in_subspace 0.05600 21.29 6 2 3 15 m_ES_Vnonlocal_W 0.04300 16.35 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04100 15.59 54 4 5 20 prepare_Hloc_phi 0.04100 15.59 6 5 6 11 betar_dot_Psi 0.03100 11.79 10 6 7 8 m_XC_cal_potential 0.02400 9.13 2 7 8 16 evolve_WFs_in_subspace 0.01300 4.94 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00800 3.04 6 9 10 22 m_CD_softpart 0.00700 2.66 1 10 Total cputime of ( 3857 )-th iteration 0.26300 / 836.125 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3858 95 1 6 ---- TOTAL ENERGY FOR 3858 -TH ITER= -78.469452540156 edel = -0.313719D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.359635770910 HA= 302.547633601939 XC= -23.970269375367 LO= -622.577560052478 NL= 17.619608635957 EW= 217.551498878884 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3859 95 1 7 ---- TOTAL ENERGY FOR 3859 -TH ITER= -78.516480770487 edel = -0.470282D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.326841824727 HA= 300.803548014811 XC= -23.958601489814 LO= -620.732691149386 NL= 17.492923150291 EW= 217.551498878884 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3860 95 1 8 ---- TOTAL ENERGY FOR 3860 -TH ITER= -78.531151740539 edel = -0.146710D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.290122348294 HA= 300.164594515075 XC= -23.945144072896 LO= -620.050675642025 NL= 17.458452232128 EW= 217.551498878884 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 29, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3861 95 1 9 ---- TOTAL ENERGY FOR 3861 -TH ITER= -78.574906986204 edel = -0.437552D-01 : SOLVER = SUBMAT + RMM3 KI= 30.209263897924 HA= 297.466517512587 XC= -23.914691602829 LO= -617.332116430517 NL= 17.444620757746 EW= 217.551498878884 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 959, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 3861) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.79 8 1 2 11 betar_dot_Psi 0.03000 18.87 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 18.24 36 3 4 8 m_XC_cal_potential 0.02400 15.09 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.18 2 5 6 22 m_CD_softpart 0.00700 4.40 1 6 7 12 energy_eigen_values 0.00600 3.77 2 7 8 10 modified_gram_schmidt 0.00200 1.26 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 3861 )-th iteration 0.15900 / 837.065 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3862 95 1 10 ---- TOTAL ENERGY FOR 3862 -TH ITER= -78.588035064780 edel = -0.131281D-01 : SOLVER = SUBMAT + RMM3 KI= 30.165040562858 HA= 296.058196682078 XC= -23.898614483960 LO= -615.891440013561 NL= 17.427283308921 EW= 217.551498878884 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 283, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3863 95 1 11 ---- TOTAL ENERGY FOR 3863 -TH ITER= -78.590815635156 edel = -0.278057D-02 : SOLVER = SUBMAT + RMM3 KI= 30.159491247107 HA= 296.109033739332 XC= -23.895925355760 LO= -615.933235106147 NL= 17.418320961427 EW= 217.551498878884 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2538, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3864 95 1 12 ---- TOTAL ENERGY FOR 3864 -TH ITER= -78.595797673857 edel = -0.498204D-02 : SOLVER = SUBMAT + RMM3 KI= 30.139914564710 HA= 295.156459409966 XC= -23.887982912774 LO= -614.959696714880 NL= 17.404009100237 EW= 217.551498878884 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3602, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3865 95 1 13 ---- TOTAL ENERGY FOR 3865 -TH ITER= -78.602653066605 edel = -0.685539D-02 : SOLVER = SUBMAT + RMM3 KI= 30.112036223857 HA= 293.923881897515 XC= -23.877016975677 LO= -613.713345139210 NL= 17.400292048027 EW= 217.551498878884 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4397, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3866 95 1 14 ---- TOTAL ENERGY FOR 3866 -TH ITER= -78.603982273179 edel = -0.132921D-02 : SOLVER = SUBMAT + RMM3 KI= 30.092850744625 HA= 293.134336833820 XC= -23.868288336663 LO= -612.909443345779 NL= 17.395062951935 EW= 217.551498878884 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3662, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3867 95 1 15 ---- TOTAL ENERGY FOR 3867 -TH ITER= -78.604542272952 edel = -0.560000D-03 : SOLVER = SUBMAT + RMM3 KI= 30.072603658932 HA= 292.984911156662 XC= -23.860948620332 LO= -612.733607830122 NL= 17.381000483023 EW= 217.551498878884 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2673, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3868 95 1 16 ---- TOTAL ENERGY FOR 3868 -TH ITER= -78.604583521795 edel = -0.412488D-04 : SOLVER = SUBMAT + RMM3 KI= 30.067937533967 HA= 293.196550277916 XC= -23.859566483914 LO= -612.939896315443 NL= 17.378892586794 EW= 217.551498878884 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3869 95 1 17 ---- TOTAL ENERGY FOR 3869 -TH ITER= -78.604650618146 edel = -0.670964D-04 : SOLVER = SUBMAT + RMM3 KI= 30.067855186993 HA= 293.273753281420 XC= -23.860105987620 LO= -613.015580455897 NL= 17.377928478074 EW= 217.551498878884 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3870 95 1 18 ---- TOTAL ENERGY FOR 3870 -TH ITER= -78.604650555744 edel = 0.624018D-07 : SOLVER = SUBMAT + RMM3 KI= 30.066995155684 HA= 293.274609729198 XC= -23.859715422184 LO= -613.015903971651 NL= 17.377865074324 EW= 217.551498878884 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3871 95 1 19 ---- TOTAL ENERGY FOR 3871 -TH ITER= -78.604752102573 edel = -0.101547D-03 : SOLVER = SUBMAT + RMM3 KI= 30.062936668587 HA= 293.112836683851 XC= -23.857964081762 LO= -612.851094133958 NL= 17.377033881825 EW= 217.551498878884 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3872 95 1 20 ---- TOTAL ENERGY FOR 3872 -TH ITER= -78.604757688677 edel = -0.558610D-05 : SOLVER = SUBMAT + RMM3 KI= 30.061052716684 HA= 293.023546346463 XC= -23.857197410558 LO= -612.759870653019 NL= 17.376212432868 EW= 217.551498878884 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3873 95 1 21 ---- TOTAL ENERGY FOR 3873 -TH ITER= -78.604763711894 edel = -0.602322D-05 : SOLVER = SUBMAT + RMM3 KI= 30.062021722877 HA= 293.032399220004 XC= -23.857579903912 LO= -612.769912252492 NL= 17.376808622744 EW= 217.551498878884 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3874 95 1 22 ---- TOTAL ENERGY FOR 3874 -TH ITER= -78.604764603294 edel = -0.891400D-06 : SOLVER = SUBMAT + RMM3 KI= 30.062038463605 HA= 293.029586116931 XC= -23.857561538936 LO= -612.767090938175 NL= 17.376764414397 EW= 217.551498878884 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3875 95 1 23 ---- TOTAL ENERGY FOR 3875 -TH ITER= -78.604765595175 edel = -0.991881D-06 : SOLVER = SUBMAT + RMM3 KI= 30.062266629423 HA= 293.039621508626 XC= -23.857658349634 LO= -612.777377694663 NL= 17.376883432188 EW= 217.551498878884 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3876 95 1 24 ---- TOTAL ENERGY FOR 3876 -TH ITER= -78.604765945208 edel = -0.350034D-06 : SOLVER = SUBMAT + RMM3 KI= 30.062209171157 HA= 293.042212097378 XC= -23.857633907064 LO= -612.779895159274 NL= 17.376842973711 EW= 217.551498878884 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3877 95 1 25 ---- TOTAL ENERGY FOR 3877 -TH ITER= -78.604766216179 edel = -0.270971D-06 : SOLVER = SUBMAT + RMM3 KI= 30.062271336869 HA= 293.048145899884 XC= -23.857654351386 LO= -612.785905066782 NL= 17.376877086352 EW= 217.551498878884 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3878 95 1 26 ---- TOTAL ENERGY FOR 3878 -TH ITER= -78.604766242818 edel = -0.266388D-07 : SOLVER = SUBMAT + RMM3 KI= 30.062397690174 HA= 293.058100571747 XC= -23.857701529632 LO= -612.795982012069 NL= 17.376920158077 EW= 217.551498878884 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3879 95 1 27 ---- TOTAL ENERGY FOR 3879 -TH ITER= -78.604766316986 edel = -0.741681D-07 : SOLVER = SUBMAT + RMM3 KI= 30.062355029953 HA= 293.054100392900 XC= -23.857683570616 LO= -612.791926212549 NL= 17.376889164441 EW= 217.551498878884 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3880 95 1 28 ---- TOTAL ENERGY FOR 3880 -TH ITER= -78.604766351549 edel = -0.345630D-07 : SOLVER = SUBMAT + RMM3 KI= 30.062336162066 HA= 293.053794611087 XC= -23.857675363283 LO= -612.791590452179 NL= 17.376869811876 EW= 217.551498878884 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3881 95 1 29 ---- TOTAL ENERGY FOR 3881 -TH ITER= -78.604766383097 edel = -0.315478D-07 : SOLVER = SUBMAT + RMM3 KI= 30.062300181046 HA= 293.052905631263 XC= -23.857658924427 LO= -612.790658538451 NL= 17.376846388588 EW= 217.551498878884 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3882 95 1 30 ---- TOTAL ENERGY FOR 3882 -TH ITER= -78.604766392614 edel = -0.951691D-08 : SOLVER = SUBMAT + RMM3 KI= 30.062301616985 HA= 293.052118961194 XC= -23.857659309403 LO= -612.789877405091 NL= 17.376850864817 EW= 217.551498878884 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3883 95 1 31 ---- TOTAL ENERGY FOR 3883 -TH ITER= -78.604766395933 edel = -0.331895D-08 : SOLVER = SUBMAT + RMM3 KI= 30.062306853632 HA= 293.051841519418 XC= -23.857661183998 LO= -612.789605607984 NL= 17.376853144116 EW= 217.551498878884 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3884 95 1 32 ---- TOTAL ENERGY FOR 3884 -TH ITER= -78.604766397305 edel = -0.137260D-08 : SOLVER = SUBMAT + RMM3 KI= 30.062304037320 HA= 293.051828581637 XC= -23.857660026443 LO= -612.789590348032 NL= 17.376852479328 EW= 217.551498878884 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1373D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.992098844631D-03 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 3884 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.329056 5.371799 12.079212 -0.000263 0.000000 0.000957 0.000992 !forc 2 11 9.934188 1.790600 34.175664 0.000263 0.000000 -0.000957 0.000992 !forc 3 2 8.446776 5.371799 10.656772 -0.000305 0.000000 0.000695 0.000759 !forc 4 12 5.816468 1.790600 35.598104 0.000305 0.000000 -0.000695 0.000759 !forc 5 3 3.839805 1.790600 9.327101 -0.000149 0.000000 0.000683 0.000699 !forc 6 13 10.423438 5.371799 36.927775 0.000149 0.000000 -0.000683 0.000699 !forc 7 4 10.520007 1.790600 9.152201 -0.000143 0.000000 0.000574 0.000592 !forc 8 14 3.743236 5.371799 37.102675 0.000143 0.000000 -0.000574 0.000592 !forc 9 5 0.087892 1.790600 6.869657 -0.000047 0.000000 0.000509 0.000511 !forc 10 15 -0.097016 5.371799 39.387285 0.000047 0.000000 -0.000509 0.000511 STRESS TENSOR KI 0.0042032889 -0.0000000000 0.0000053254 -0.0000000000 0.0042376119 0.0000000000 0.0000053254 0.0000000000 0.0042742312 STRESS TENSOR G1 -0.0004173287 0.0000000000 -0.0000044455 0.0000000000 -0.0004157080 -0.0000000000 -0.0000044455 -0.0000000000 -0.0004268576 STRESS TENSOR G2 0.0002958149 -0.0000000000 0.0000029547 -0.0000000000 0.0002957514 0.0000000000 0.0000029547 0.0000000000 0.0003015174 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014242493 0.0000000000 -0.0000000000 0.0000000000 -0.0014242493 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014242493 STRESS TENSOR XC -0.0015457631 0.0000000000 -0.0000014908 0.0000000000 -0.0015442059 -0.0000000000 -0.0000014908 -0.0000000000 -0.0015495894 STRESS TENSOR LO -0.1251454549 0.0000000000 0.0007508855 0.0000000000 -0.1271301748 -0.0000000000 0.0007508855 -0.0000000000 0.1207885534 STRESS TENSOR HA 0.0604549972 -0.0000000000 -0.0001952065 -0.0000000000 0.0612805672 0.0000000000 -0.0001952065 0.0000000000 -0.0597611135 STRESS TENSOR NL 0.0051518354 -0.0000000000 -0.0000535676 -0.0000000000 0.0051588598 0.0000000000 -0.0000535676 0.0000000000 0.0051256638 STRESS TENSOR EW 0.0568767050 -0.0000000000 -0.0005100499 -0.0000000000 0.0580123737 0.0000000000 -0.0005100499 0.0000000000 -0.0688813604 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000043914 -0.0000000000 -0.0000041038 -0.0000000000 0.0000150321 -0.0000000000 -0.0000041038 -0.0000000000 -0.0000036150 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000043914 -0.0000000000 -0.0000041038 -0.0000000000 0.0000150321 -0.0000000000 -0.0000041038 -0.0000000000 -0.0000036150 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.32905565 5.37179882 12.07921234 0.3034842 0.7500000 0.2611465 !ion 2 8.44677571 5.37179882 10.65677236 0.5919745 0.7500000 0.2304086 !ion 3 3.83980547 1.79059961 9.32710097 0.2691667 0.2500000 0.2016488 !ion 4 10.52000689 1.79059961 9.15220110 0.7372157 0.2500000 0.1978887 !ion 5 0.08789245 1.79059961 6.86965737 0.0062532 0.2500000 0.1485111 !ion 6 7.02171874 1.79059961 6.20861827 0.4920658 0.2500000 0.1342422 !ion 7 0.00941449 5.37179882 4.20661302 0.0007178 0.7500000 0.0909402 !ion 8 7.15611053 5.37179882 3.61833940 0.5014462 0.7500000 0.0782450 !ion 9 3.38795831 5.37179882 1.30430745 0.2373969 0.7500000 0.0282076 !ion 10 10.90972642 5.37179882 1.30379901 0.7644131 0.7500000 0.0282202 !ion 11 9.93418768 1.79059961 34.17566372 0.6965158 0.2500000 0.7388535 !ion 12 5.81646762 1.79059961 35.59810370 0.4080255 0.2500000 0.7695914 !ion 13 10.42343787 5.37179882 36.92777509 0.7308333 0.7500000 0.7983512 !ion 14 3.74323645 5.37179882 37.10267496 0.2627843 0.7500000 0.8021113 !ion 15 -0.09701583 5.37179882 39.38728531 -0.0062532 0.7500000 0.8514889 !ion 16 7.24152459 5.37179882 40.04625779 0.5079342 0.7500000 0.8657578 !ion 17 -0.01853786 1.79059961 42.05032965 -0.0007178 0.2500000 0.9090598 !ion 18 7.10713281 1.79059961 42.63653666 0.4985538 0.2500000 0.9217550 !ion 19 10.87528503 1.79059961 44.95056861 0.7626031 0.2500000 0.9717924 !ion 20 3.35351692 1.79059961 44.95107705 0.2355869 0.2500000 0.9717798 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05720741 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.004580 0.015554 0.022426 0.069731 0.080983 0.097643 ik = 2 0.028422 0.041472 0.048096 0.098264 0.099874 0.129512 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.08000 3 1 2 15 m_ES_Vnonlocal_W 0.04000 8 2 3 11 betar_dot_Psi 0.03200 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02800 36 4 5 26 m_Force_term_drv_of_flmt 0.01500 1 5 6 16 evolve_WFs_in_subspace 0.01400 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00500 2 8 9 25 m_CD_mix_pulay 0.00200 1 9 10 10 modified_gram_schmidt 0.00200 2 10 11 23 m_CD_hardpart 0.00100 1 11 12 28 m_Force_term_Elocal_and_Epc 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303484 0.750000 0.261147 4.3291 5.3718 12.0792 1 1 1 !** 2 0.591975 0.750000 0.230409 8.4468 5.3718 10.6568 1 1 1 !** 3 0.269167 0.250000 0.201649 3.8398 1.7906 9.3271 1 1 1 !** 4 0.737216 0.250000 0.197889 10.5200 1.7906 9.1522 1 1 1 !** 5 0.006253 0.250000 0.148511 0.0879 1.7906 6.8697 1 1 1 !** 6 0.492066 0.250000 0.134242 7.0217 1.7906 6.2086 1 1 1 !** 7 0.000718 0.750000 0.090940 0.0094 5.3718 4.2066 1 1 1 !** 8 0.501446 0.750000 0.078245 7.1561 5.3718 3.6183 1 1 1 !** 9 0.237397 0.750000 0.028208 3.3880 5.3718 1.3043 1 1 1 !** 10 0.764413 0.750000 0.028220 10.9097 5.3718 1.3038 1 1 1 !** 11 0.696516 0.250000 0.738853 9.9342 1.7906 34.1757 1 1 1 !** 12 0.408025 0.250000 0.769591 5.8165 1.7906 35.5981 1 1 1 !** 13 0.730833 0.750000 0.798351 10.4234 5.3718 36.9278 1 1 1 !** 14 0.262784 0.750000 0.802111 3.7432 5.3718 37.1027 1 1 1 !** 15 -0.006253 0.750000 0.851489 -0.0970 5.3718 39.3873 1 1 1 !** 16 0.507934 0.750000 0.865758 7.2415 5.3718 40.0463 1 1 1 !** 17 -0.000718 0.250000 0.909060 -0.0185 1.7906 42.0503 1 1 1 !** 18 0.498554 0.250000 0.921755 7.1071 1.7906 42.6365 1 1 1 !** 19 0.762603 0.250000 0.971792 10.8753 1.7906 44.9506 1 1 1 !** 20 0.235587 0.250000 0.971780 3.3535 1.7906 44.9511 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2723667102 -0.0000000000 -0.0020666152 b_vector -0.0000000000 7.1623984216 -0.0000000000 c_vector -0.0091233717 0.0000000000 46.2569426768 -- stress tensor obtained from iteration_unit_cell 95 -- -0.0000043914 -0.0000000000 -0.0000041038 -0.0000000000 0.0000150321 -0.0000000000 -0.0000041038 -0.0000000000 -0.0000036150 -- current cps and pos -- 4.3290556537 5.3717988162 12.0792123417 0.3034842278 0.7500000000 0.2611465183 8.4467757142 5.3717988162 10.6567723628 0.5919745469 0.7500000000 0.2304085642 3.8398054696 1.7905996054 9.3271009688 0.2691666536 0.2500000000 0.2016488054 10.5200068853 1.7905996054 9.1522011048 0.7372156637 0.2500000000 0.1978886653 0.0878924548 1.7905996054 6.8696573697 0.0062531589 0.2500000000 0.1485111184 7.0217187436 1.7905996054 6.2086182725 0.4920657960 0.2500000000 0.1342422310 0.0094144875 5.3717988162 4.2066130242 0.0007177624 0.7500000000 0.0909401760 7.1561105333 5.3717988162 3.6183393967 0.5014462238 0.7500000000 0.0782450262 3.3879583083 5.3717988162 1.3043074533 0.2373969031 0.7500000000 0.0282076157 10.9097264232 5.3717988162 1.3037990085 0.7644130863 0.7500000000 0.0282201694 9.9341876847 1.7905996054 34.1756637199 0.6965157722 0.2500000000 0.7388534817 5.8164676243 1.7905996054 35.5981036988 0.4080254531 0.2500000000 0.7695914358 10.4234378689 5.3717988162 36.9277750928 0.7308333464 0.7500000000 0.7983511946 3.7432364532 5.3717988162 37.1026749568 0.2627843363 0.7500000000 0.8021113347 -0.0970158265 5.3717988162 39.3872853072 -0.0062531589 0.7500000000 0.8514888816 7.2415245949 5.3717988162 40.0462577891 0.5079342040 0.7500000000 0.8657577690 -0.0185378593 1.7905996054 42.0503296527 -0.0007177624 0.2500000000 0.9090598240 7.1071328052 1.7905996054 42.6365366649 0.4985537762 0.2500000000 0.9217549738 10.8752850302 1.7905996054 44.9505686083 0.7626030969 0.2500000000 0.9717923843 3.3535169152 1.7905996054 44.9510770531 0.2355869137 0.2500000000 0.9717798306 -- max. stress : 0.0000150321 -- -- force acting on the unit cell -- a_vector -0.0000626674 -0.0000000000 -0.0000585639 b_vector 0.0000000000 0.0001076656 0.0000000000 c_vector -0.0001897907 0.0000000000 -0.0001671796 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0005412777 -0.0000000000 0.0006307044 b_vector -0.0000000000 -0.0005731911 0.0000000000 c_vector 0.0020472010 0.0000000000 -0.0068331956 max: 0.0068331956 -- new lattice -- a_vector 14.2729079879 -0.0000000000 -0.0014359108 b_vector -0.0000000000 7.1618252305 -0.0000000000 c_vector -0.0070761707 0.0000000000 46.2501094812 -- new cps and pos -- 4.3297545424 5.3713689228 12.0776192853 0.3034842278 0.7500000000 0.2611465183 8.4475678294 5.3713689228 10.6555712969 0.5919745469 0.7500000000 0.2304085642 3.8403639791 1.7904563076 9.3258928277 0.2691666536 0.2500000000 0.2016488054 10.5208110416 1.7904563076 9.1513138580 0.7372156637 0.2500000000 0.1978886653 0.0881998716 1.7904563076 6.8686465081 0.0062531589 0.2500000000 0.1485111184 7.0222599087 1.7904563076 6.2080113172 0.4920657960 0.2500000000 0.1342422310 0.0096010489 5.3713689228 4.2059920649 0.0007177624 0.7500000000 0.0909401760 7.1565421382 5.3713689228 3.6181209975 0.5014462238 0.7500000000 0.0782450262 3.3881445526 5.3713689228 1.3042644324 0.2373969031 0.7500000000 0.0282076157 10.9101979553 5.3713689228 1.3040882932 0.7644130863 0.7500000000 0.0282201694 9.9360772748 1.7904563076 34.1710542851 0.6965157722 0.2500000000 0.7388534817 5.8182639878 1.7904563076 35.5931022735 0.4080254531 0.2500000000 0.7695914358 10.4254678380 5.3713689228 36.9227807427 0.7308333464 0.7500000000 0.7983511946 3.7450207756 5.3713689228 37.0973597124 0.2627843363 0.7500000000 0.8021113347 -0.0952760423 5.3713689228 39.3814629732 -0.0062531589 0.7500000000 0.8514888816 7.2435719085 5.3713689228 40.0406622532 0.5079342040 0.7500000000 0.8657577690 -0.0166772196 1.7904563076 42.0441174164 -0.0007177624 0.2500000000 0.9090598240 7.1092896789 1.7904563076 42.6305525729 0.4985537762 0.2500000000 0.9217549738 10.8776872645 1.7904563076 44.9444091380 0.7626030969 0.2500000000 0.9717923843 3.3556338618 1.7904563076 44.9445852772 0.2355869137 0.2500000000 0.9717798306 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4402 0.0000 0.0000 14.2729 -0.0000 -0.0071 0.0000 0.8773 0.0000 -0.0000 7.1618 0.0000 0.0001 -0.0000 0.1359 -0.0014 -0.0000 46.2501 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.27291 a2= 7.16183 a3= 46.25011 a.u. a = 90.00000 b = 90.01453 g = 90.00000 deg. axis angle 19.04201 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4402 0.0000 0.0000 14.2729 -0.0000 -0.0071 0.0000 0.8773 0.0000 -0.0000 7.1618 0.0000 0.0001 -0.0000 0.1359 -0.0014 -0.0000 46.2501 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.329754542 5.371368923 12.077619285 0.000000000 2 8.447567829 5.371368923 10.655571297 0.000000000 3 3.840363979 1.790456308 9.325892828 0.000000000 4 10.520811042 1.790456308 9.151313858 0.000000000 5 0.088199872 1.790456308 6.868646508 0.000000000 6 7.022259909 1.790456308 6.208011317 0.000000000 7 0.009601049 5.371368923 4.205992065 0.000000000 8 7.156542138 5.371368923 3.618120997 0.000000000 9 3.388144553 5.371368923 1.304264432 0.000000000 10 10.910197955 5.371368923 1.304088293 0.000000000 11 9.936077275 1.790456308 34.171054285 0.000000000 12 5.818263988 1.790456308 35.593102273 0.000000000 13 10.425467838 5.371368923 36.922780743 0.000000000 14 3.745020776 5.371368923 37.097359712 0.000000000 15 -0.095276042 5.371368923 39.381462973 0.000000000 16 7.243571908 5.371368923 40.040662253 0.000000000 17 -0.016677220 1.790456308 42.044117416 0.000000000 18 7.109289679 1.790456308 42.630552573 0.000000000 19 10.877687265 1.790456308 44.944409138 0.000000000 20 3.355633862 1.790456308 44.944585277 0.000000000 === Symmetrized internal coordinates === 1 0.303484228 0.750000000 0.261146518 2 0.591974547 0.750000000 0.230408564 3 0.269166654 0.250000000 0.201648805 4 0.737215664 0.250000000 0.197888665 5 0.006253159 0.250000000 0.148511118 6 0.492065796 0.250000000 0.134242231 7 0.000717762 0.750000000 0.090940176 8 0.501446224 0.750000000 0.078245026 9 0.237396903 0.750000000 0.028207616 10 0.764413086 0.750000000 0.028220169 11 0.696515772 0.250000000 0.738853482 12 0.408025453 0.250000000 0.769591436 13 0.730833346 0.750000000 0.798351195 14 0.262784336 0.750000000 0.802111335 15 -0.006253159 0.750000000 0.851488882 16 0.507934204 0.750000000 0.865757769 17 -0.000717762 0.250000000 0.909059824 18 0.498553776 0.250000000 0.921754974 19 0.762603097 0.250000000 0.971792384 20 0.235586914 0.250000000 0.971779831 === Lattice parameters === a ,b ,c = 14.27290806 7.16182523 46.25011002 Bohr alpha,beta,gamma = 90.00000000 90.01453032 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 3.5809 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 3.5809 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 59 KNXP,KNYP,KNZP = 19 10 59 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 59 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5121 40899 40899 !pwBS kgp_reduced = 40899 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40899 !kgp = 40899 !kgp_reduced = 40899 !|| ista_kngp, iend_kngp = 1, 2045, mp_kngp = 2045, kngp = 40899 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 627 n_rGpv = 19 10 59 mmdim = 38 20 118 !pwBS: g_list size = 38 20 118 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 54268352 115873664 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 101410432 120013696 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1100 -0.3290 0.0679 -0.2500 -0.3750 0.5000 0.5000 2 -0.1100 -0.1097 0.0679 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5133 5133 6381 !# JJT(=sum(iba)) = 10217 MEAN GRV = 3.99972105 !# pwbs kg_gamma = 0 ! iba( 1) = 5084, nbase( 5084, 1) = 6381 ! iba( 2) = 5133, nbase( 5133, 2) = 5799 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2045, mp_kgpm = 2045, kgpm = 40899 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5084 <> !|| ik = 2 iba( 2) = 5133 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002019578947 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2019578947D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40899 newldg = 13565 Ewald sum = 0.217515349516D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.88600 1 1 2 8 m_XC_cal_potential 0.09300 4 2 3 15 m_ES_Vnonlocal_W 0.04000 8 3 4 11 betar_dot_Psi 0.03800 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03300 42 5 6 2 m_PP_vanderbilt_type 0.01700 2 6 7 26 m_Force_term_drv_of_flmt 0.01500 1 7 8 16 evolve_WFs_in_subspace 0.01400 2 8 9 4 m_PP_local_part 0.01100 1 9 10 12 energy_eigen_values 0.01000 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00400 4 12 13 25 m_CD_mix_pulay 0.00200 1 13 14 23 m_CD_hardpart 0.00100 1 14 15 28 m_Force_term_Elocal_and_Epc 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 3885 96 1 1 ---- TOTAL ENERGY FOR 3885 -TH ITER= -48.036711360290 edel = 0.305681D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.377020895125 HA= 220.658480107164 XC= -21.913086599363 LO= -533.606930574414 NL= 17.932455294719 EW= 217.515349516480 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1006, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 3885) >> no id subroutine name time(sec) r(%) count no(2) 1 17 decide_correction_vector 0.05800 22.14 6 1 2 21 evolve_WFs_in_subspace 0.05800 22.14 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04600 17.56 54 3 4 15 m_ES_Vnonlocal_W 0.04100 15.65 8 4 5 20 prepare_Hloc_phi 0.03900 14.89 6 5 6 11 betar_dot_Psi 0.03200 12.21 10 6 7 8 m_XC_cal_potential 0.02300 8.78 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.34 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00800 3.05 6 9 10 22 m_CD_softpart 0.00800 3.05 1 10 Total cputime of ( 3885 )-th iteration 0.26200 / 842.108 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3886 96 1 2 ---- TOTAL ENERGY FOR 3886 -TH ITER= -75.870586581784 edel = -0.278339D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.789291538746 HA= 313.239853251837 XC= -24.239603059696 LO= -635.881894352336 NL= 20.706416523186 EW= 217.515349516480 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 98, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3887 96 1 3 ---- TOTAL ENERGY FOR 3887 -TH ITER= -77.773391771179 edel = -0.190281D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.699970445245 HA= 309.549221662671 XC= -24.384148116755 LO= -631.775820767506 NL= 19.622035488686 EW= 217.515349516480 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3888 96 1 4 ---- TOTAL ENERGY FOR 3888 -TH ITER= -78.201767454374 edel = -0.428376D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.231384355651 HA= 307.043106744236 XC= -24.280734393094 LO= -628.606029648543 NL= 18.895155970897 EW= 217.515349516480 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3889 96 1 5 ---- TOTAL ENERGY FOR 3889 -TH ITER= -78.427826704154 edel = -0.226059D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.346174188636 HA= 303.595914361306 XC= -23.967241762706 LO= -623.549077447774 NL= 17.631054439904 EW= 217.515349516480 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3890 96 1 6 ---- TOTAL ENERGY FOR 3890 -TH ITER= -78.459922351266 edel = -0.320956D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.353471372899 HA= 302.868459539286 XC= -23.968046498283 LO= -622.835574665676 NL= 17.606418384028 EW= 217.515349516480 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3891 96 1 7 ---- TOTAL ENERGY FOR 3891 -TH ITER= -78.524334522024 edel = -0.644122D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.333984064971 HA= 300.425446972417 XC= -23.962186895713 LO= -620.337969169739 NL= 17.501040989561 EW= 217.515349516480 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3892 96 1 8 ---- TOTAL ENERGY FOR 3892 -TH ITER= -78.540279480043 edel = -0.159450D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.283677718534 HA= 299.680714287137 XC= -23.943690510763 LO= -619.529080204320 NL= 17.452749712889 EW= 217.515349516480 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 211, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3893 96 1 9 ---- TOTAL ENERGY FOR 3893 -TH ITER= -78.577494956735 edel = -0.372155D-01 : SOLVER = SUBMAT + RMM3 KI= 30.191475720295 HA= 297.227623422633 XC= -23.907873165312 LO= -617.028147616002 NL= 17.424077165172 EW= 217.515349516480 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1195, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 3893) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04200 26.42 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03200 20.13 36 2 3 11 betar_dot_Psi 0.03200 20.13 10 3 4 8 m_XC_cal_potential 0.02400 15.09 2 4 5 16 evolve_WFs_in_subspace 0.01200 7.55 2 5 6 22 m_CD_softpart 0.00700 4.40 1 6 7 12 energy_eigen_values 0.00500 3.14 2 7 8 10 modified_gram_schmidt 0.00200 1.26 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 3893 )-th iteration 0.15900 / 844.092 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3894 96 1 10 ---- TOTAL ENERGY FOR 3894 -TH ITER= -78.588304652542 edel = -0.108097D-01 : SOLVER = SUBMAT + RMM3 KI= 30.154008431394 HA= 296.053688527112 XC= -23.894267119024 LO= -615.829565895282 NL= 17.412481886777 EW= 217.515349516480 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 409, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3895 96 1 11 ---- TOTAL ENERGY FOR 3895 -TH ITER= -78.590806779666 edel = -0.250213D-02 : SOLVER = SUBMAT + RMM3 KI= 30.159459400928 HA= 296.055745046480 XC= -23.896488371201 LO= -615.841240963973 NL= 17.416368591620 EW= 217.515349516480 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3097, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3896 96 1 12 ---- TOTAL ENERGY FOR 3896 -TH ITER= -78.593896844396 edel = -0.309006D-02 : SOLVER = SUBMAT + RMM3 KI= 30.162806128918 HA= 295.092334281219 XC= -23.897220274909 LO= -614.888638305339 NL= 17.421471809236 EW= 217.515349516480 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4123, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3897 96 1 13 ---- TOTAL ENERGY FOR 3897 -TH ITER= -78.602235889526 edel = -0.833905D-02 : SOLVER = SUBMAT + RMM3 KI= 30.118999196133 HA= 293.769157318285 XC= -23.879619326923 LO= -613.528608285750 NL= 17.402485692250 EW= 217.515349516480 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4657, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3898 96 1 14 ---- TOTAL ENERGY FOR 3898 -TH ITER= -78.602453630082 edel = -0.217741D-03 : SOLVER = SUBMAT + RMM3 KI= 30.071933089849 HA= 292.585938234350 XC= -23.859929450716 LO= -612.297695645707 NL= 17.381950625662 EW= 217.515349516480 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4146, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3899 96 1 15 ---- TOTAL ENERGY FOR 3899 -TH ITER= -78.604309635550 edel = -0.185601D-02 : SOLVER = SUBMAT + RMM3 KI= 30.070085682836 HA= 292.782384898779 XC= -23.860313184034 LO= -612.486153902297 NL= 17.374337352686 EW= 217.515349516480 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2710, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3900 96 1 16 ---- TOTAL ENERGY FOR 3900 -TH ITER= -78.604583170621 edel = -0.273535D-03 : SOLVER = SUBMAT + RMM3 KI= 30.069381779803 HA= 293.100663494183 XC= -23.860130975712 LO= -612.807280716252 NL= 17.377433730877 EW= 217.515349516480 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 698, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3901 96 1 17 ---- TOTAL ENERGY FOR 3901 -TH ITER= -78.604579305903 edel = 0.386472D-05 : SOLVER = SUBMAT + RMM3 KI= 30.073174368866 HA= 293.270049709679 XC= -23.862208587081 LO= -612.982337825993 NL= 17.381393512147 EW= 217.515349516480 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3902 96 1 18 ---- TOTAL ENERGY FOR 3902 -TH ITER= -78.604520504772 edel = 0.588011D-04 : SOLVER = SUBMAT + RMM3 KI= 30.071046478381 HA= 293.314440556648 XC= -23.861484473434 LO= -613.023404974900 NL= 17.379532392054 EW= 217.515349516480 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3903 96 1 19 ---- TOTAL ENERGY FOR 3903 -TH ITER= -78.604645594655 edel = -0.125090D-03 : SOLVER = SUBMAT + RMM3 KI= 30.067818532866 HA= 293.198899368850 XC= -23.860040714245 LO= -612.905213674781 NL= 17.378541376175 EW= 217.515349516480 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3904 96 1 20 ---- TOTAL ENERGY FOR 3904 -TH ITER= -78.604703388477 edel = -0.577938D-04 : SOLVER = SUBMAT + RMM3 KI= 30.064862026282 HA= 293.057805699940 XC= -23.858769101946 LO= -612.761416900079 NL= 17.377465370847 EW= 217.515349516480 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3905 96 1 21 ---- TOTAL ENERGY FOR 3905 -TH ITER= -78.604708606142 edel = -0.521767D-05 : SOLVER = SUBMAT + RMM3 KI= 30.064470650804 HA= 293.005179473346 XC= -23.858606338585 LO= -612.708781581158 NL= 17.377679672971 EW= 217.515349516480 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3906 96 1 22 ---- TOTAL ENERGY FOR 3906 -TH ITER= -78.604707809199 edel = 0.796943D-06 : SOLVER = SUBMAT + RMM3 KI= 30.063782568345 HA= 292.981553460087 XC= -23.858306448888 LO= -612.684399666932 NL= 17.377312761708 EW= 217.515349516480 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3907 96 1 23 ---- TOTAL ENERGY FOR 3907 -TH ITER= -78.604709700086 edel = -0.189089D-05 : SOLVER = SUBMAT + RMM3 KI= 30.064160331520 HA= 292.994944417695 XC= -23.858471491305 LO= -612.698280834252 NL= 17.377588359777 EW= 217.515349516480 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3908 96 1 24 ---- TOTAL ENERGY FOR 3908 -TH ITER= -78.604710152505 edel = -0.452419D-06 : SOLVER = SUBMAT + RMM3 KI= 30.064125977900 HA= 292.996167941849 XC= -23.858450956188 LO= -612.699499679762 NL= 17.377597047216 EW= 217.515349516480 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3909 96 1 25 ---- TOTAL ENERGY FOR 3909 -TH ITER= -78.604711130188 edel = -0.977683D-06 : SOLVER = SUBMAT + RMM3 KI= 30.064474324797 HA= 293.012806465804 XC= -23.858591647333 LO= -612.716493624662 NL= 17.377743834726 EW= 217.515349516480 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3910 96 1 26 ---- TOTAL ENERGY FOR 3910 -TH ITER= -78.604711229792 edel = -0.996035D-07 : SOLVER = SUBMAT + RMM3 KI= 30.064623711270 HA= 293.023367121197 XC= -23.858647157235 LO= -612.727201773979 NL= 17.377797352475 EW= 217.515349516480 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3911 96 1 27 ---- TOTAL ENERGY FOR 3911 -TH ITER= -78.604711311115 edel = -0.813231D-07 : SOLVER = SUBMAT + RMM3 KI= 30.064508866864 HA= 293.016667873489 XC= -23.858600763816 LO= -612.720377258447 NL= 17.377740454316 EW= 217.515349516480 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3912 96 1 28 ---- TOTAL ENERGY FOR 3912 -TH ITER= -78.604711334414 edel = -0.232992D-07 : SOLVER = SUBMAT + RMM3 KI= 30.064464757548 HA= 293.016211498009 XC= -23.858583347374 LO= -612.719886459215 NL= 17.377732700138 EW= 217.515349516480 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3913 96 1 29 ---- TOTAL ENERGY FOR 3913 -TH ITER= -78.604711336755 edel = -0.234090D-08 : SOLVER = SUBMAT + RMM3 KI= 30.064543040619 HA= 293.019811410714 XC= -23.858615537503 LO= -612.723566679394 NL= 17.377766912329 EW= 217.515349516480 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3914 96 1 30 ---- TOTAL ENERGY FOR 3914 -TH ITER= -78.604711339944 edel = -0.318892D-08 : SOLVER = SUBMAT + RMM3 KI= 30.064544457880 HA= 293.019361754037 XC= -23.858615634362 LO= -612.723120086966 NL= 17.377768652988 EW= 217.515349516480 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3915 96 1 31 ---- TOTAL ENERGY FOR 3915 -TH ITER= -78.604711347519 edel = -0.757477D-08 : SOLVER = SUBMAT + RMM3 KI= 30.064520558677 HA= 293.018404815244 XC= -23.858605892614 LO= -612.722135928009 NL= 17.377755582704 EW= 217.515349516480 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3916 96 1 32 ---- TOTAL ENERGY FOR 3916 -TH ITER= -78.604711351079 edel = -0.356077D-08 : SOLVER = SUBMAT + RMM3 KI= 30.064498247652 HA= 293.017355123549 XC= -23.858597081750 LO= -612.721061060636 NL= 17.377743903626 EW= 217.515349516480 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3917 96 1 33 ---- TOTAL ENERGY FOR 3917 -TH ITER= -78.604711351885 edel = -0.805812D-09 : SOLVER = SUBMAT + RMM3 KI= 30.064498700240 HA= 293.017282392252 XC= -23.858597174667 LO= -612.720988812369 NL= 17.377744026178 EW= 217.515349516480 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.8058D-09 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 3917 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.329755 5.371369 12.077619 -0.000262 0.000000 0.000998 0.001032 !forc 2 11 9.936077 1.790456 34.171054 0.000262 0.000000 -0.000998 0.001032 !forc 3 2 8.447568 5.371369 10.655571 -0.000328 0.000000 0.000714 0.000786 !forc 4 12 5.818264 1.790456 35.593102 0.000328 0.000000 -0.000714 0.000786 !forc 5 3 3.840364 1.790456 9.325893 -0.000180 0.000000 0.000680 0.000704 !forc 6 13 10.425468 5.371369 36.922781 0.000180 0.000000 -0.000680 0.000704 !forc 7 4 10.520811 1.790456 9.151314 -0.000131 0.000000 0.000583 0.000598 !forc 8 14 3.745021 5.371369 37.097360 0.000131 0.000000 -0.000583 0.000598 !forc 9 5 0.088200 1.790456 6.868647 -0.000031 0.000000 0.000552 0.000553 !forc 10 15 -0.095276 5.371369 39.381463 0.000031 0.000000 -0.000552 0.000553 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 40899 newldg = 13565 Ewald sum = 0.217330380741D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 3917) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 19.43 8 1 2 11 betar_dot_Psi 0.03800 18.01 12 2 3 8 m_XC_cal_potential 0.03500 16.59 3 3 4 13 m_ES_WF_in_Rspace(1) 0.03200 15.17 42 4 5 26 m_Force_term_drv_of_flmt 0.01600 7.58 1 5 6 16 evolve_WFs_in_subspace 0.01400 6.64 2 6 7 12 energy_eigen_values 0.01100 5.21 4 7 8 22 m_CD_softpart 0.00700 3.32 1 8 9 10 modified_gram_schmidt 0.00400 1.90 4 9 10 25 m_CD_mix_pulay 0.00100 0.47 1 10 Total cputime of ( 3917 )-th iteration 0.21100 / 847.995 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3918 96 2 1 ---- TOTAL ENERGY FOR 3918 -TH ITER= -78.604733306174 edel = -0.219543D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.061232470248 HA= 292.835629577537 XC= -23.857266344021 LO= -612.351338463036 NL= 17.376628712542 EW= 217.330380740555 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 3918) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06000 23.08 6 1 2 17 decide_correction_vector 0.05400 20.77 6 2 3 15 m_ES_Vnonlocal_W 0.04200 16.15 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04000 15.38 54 4 5 20 prepare_Hloc_phi 0.03900 15.00 6 5 6 11 betar_dot_Psi 0.03000 11.54 10 6 7 8 m_XC_cal_potential 0.02400 9.23 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.00 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00800 3.08 6 9 10 22 m_CD_softpart 0.00700 2.69 1 10 Total cputime of ( 3918 )-th iteration 0.26000 / 848.255 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3919 96 2 2 ---- TOTAL ENERGY FOR 3919 -TH ITER= -78.604733395606 edel = -0.894322D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.061133974197 HA= 292.826993157588 XC= -23.857233661058 LO= -612.342773170388 NL= 17.376765563499 EW= 217.330380740555 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3920 96 2 3 ---- TOTAL ENERGY FOR 3920 -TH ITER= -78.604733462220 edel = -0.666132D-07 : SOLVER = SUBMAT + RMM3 KI= 30.061179617227 HA= 292.828575569070 XC= -23.857252762566 LO= -612.344430622141 NL= 17.376813995636 EW= 217.330380740555 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 3920) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.00 8 1 2 11 betar_dot_Psi 0.03200 20.00 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 16.88 36 3 4 8 m_XC_cal_potential 0.02400 15.00 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.75 2 5 6 22 m_CD_softpart 0.00700 4.38 1 6 7 12 energy_eigen_values 0.00500 3.12 2 7 8 10 modified_gram_schmidt 0.00200 1.25 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 3920 )-th iteration 0.16000 / 848.675 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3921 96 2 4 ---- TOTAL ENERGY FOR 3921 -TH ITER= -78.604733513328 edel = -0.511089D-07 : SOLVER = SUBMAT + RMM3 KI= 30.061235542360 HA= 292.830934884517 XC= -23.857272319010 LO= -612.346854872463 NL= 17.376842510712 EW= 217.330380740555 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3922 96 2 5 ---- TOTAL ENERGY FOR 3922 -TH ITER= -78.604733547265 edel = -0.339369D-07 : SOLVER = SUBMAT + RMM3 KI= 30.061314637626 HA= 292.835217378789 XC= -23.857300864834 LO= -612.351248360066 NL= 17.376902920664 EW= 217.330380740555 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3923 96 2 6 ---- TOTAL ENERGY FOR 3923 -TH ITER= -78.604733549013 edel = -0.174714D-08 : SOLVER = SUBMAT + RMM3 KI= 30.061313159806 HA= 292.835142037735 XC= -23.857299586938 LO= -612.351173107968 NL= 17.376903207797 EW= 217.330380740555 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1747D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.969676880336D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 3923 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.328839 5.371369 12.081113 -0.000271 0.000000 0.000931 0.000970 !forc 2 11 9.936993 1.790456 34.167560 0.000271 0.000000 -0.000931 0.000970 !forc 3 2 8.446419 5.371369 10.658070 -0.000280 0.000000 0.000672 0.000728 !forc 4 12 5.819413 1.790456 35.590604 0.000280 0.000000 -0.000672 0.000728 !forc 5 3 3.839735 1.790456 9.328274 -0.000118 0.000000 0.000689 0.000699 !forc 6 13 10.426097 5.371369 36.920399 0.000118 0.000000 -0.000689 0.000699 !forc 7 4 10.520352 1.790456 9.153356 -0.000168 0.000000 0.000584 0.000608 !forc 8 14 3.745480 5.371369 37.095318 0.000168 0.000000 -0.000584 0.000608 !forc 9 5 0.088090 1.790456 6.870580 -0.000070 0.000000 0.000477 0.000482 !forc 10 15 -0.095166 5.371369 39.379530 0.000070 0.000000 -0.000477 0.000482 STRESS TENSOR KI 0.0042038264 -0.0000000000 0.0000052855 -0.0000000000 0.0042386045 0.0000000000 0.0000052855 0.0000000000 0.0042746959 STRESS TENSOR G1 -0.0004173991 0.0000000000 -0.0000044454 0.0000000000 -0.0004157876 -0.0000000000 -0.0000044454 -0.0000000000 -0.0004269146 STRESS TENSOR G2 0.0002958657 -0.0000000000 0.0000029544 -0.0000000000 0.0002958096 0.0000000000 0.0000029544 0.0000000000 0.0003015591 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014245000 0.0000000000 0.0000000000 0.0000000000 -0.0014245000 -0.0000000000 0.0000000000 -0.0000000000 -0.0014245000 STRESS TENSOR XC -0.0015460334 0.0000000000 -0.0000014909 0.0000000000 -0.0015444781 -0.0000000000 -0.0000014909 -0.0000000000 -0.0015498555 STRESS TENSOR LO -0.1250760279 0.0000000000 0.0007401106 0.0000000000 -0.1270607266 -0.0000000000 0.0007401106 -0.0000000000 0.1207174349 STRESS TENSOR HA 0.0604203528 -0.0000000000 -0.0001899901 -0.0000000000 0.0612463610 0.0000000000 -0.0001899901 0.0000000000 -0.0597261684 STRESS TENSOR NL 0.0051528433 -0.0000000000 -0.0000535422 -0.0000000000 0.0051596715 0.0000000000 -0.0000535422 0.0000000000 0.0051264300 STRESS TENSOR EW 0.0568405469 -0.0000000000 -0.0005044445 -0.0000000000 0.0579756262 0.0000000000 -0.0005044445 0.0000000000 -0.0688464913 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000044920 -0.0000000000 -0.0000040715 -0.0000000000 0.0000150585 -0.0000000000 -0.0000040715 -0.0000000000 -0.0000039544 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000044920 -0.0000000000 -0.0000040715 -0.0000000000 0.0000150585 -0.0000000000 -0.0000040715 -0.0000000000 -0.0000039544 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.32883914 5.37136892 12.08111316 0.3034201 0.7500000 0.2612221 !ion 2 8.44641921 5.37136892 10.65806984 0.5918941 0.7500000 0.2304626 !ion 3 3.83973481 1.79045631 9.32827431 0.2691226 0.2500000 0.2017003 !ion 4 10.52035156 1.79045631 9.15335570 0.7371835 0.2500000 0.1979328 !ion 5 0.08809002 1.79045631 6.87057995 0.0062455 0.2500000 0.1485529 !ion 6 7.02197631 1.79045631 6.20974102 0.4920459 0.2500000 0.1342796 !ion 7 0.00930655 5.37136892 4.20684014 0.0006971 0.7500000 0.0909585 !ion 8 7.15626798 5.37136892 3.61877290 0.5014270 0.7500000 0.0782591 !ion 9 3.38828117 5.37136892 1.30477701 0.2374065 0.7500000 0.0282187 !ion 10 10.91023030 5.37136892 1.30468523 0.7644154 0.7500000 0.0282331 !ion 11 9.93699268 1.79045631 34.16756041 0.6965799 0.2500000 0.7387779 !ion 12 5.81941261 1.79045631 35.59060373 0.4081059 0.2500000 0.7695374 !ion 13 10.42609701 5.37136892 36.92039926 0.7308774 0.7500000 0.7982997 !ion 14 3.74548025 5.37136892 37.09531787 0.2628165 0.7500000 0.8020672 !ion 15 -0.09516619 5.37136892 39.37952953 -0.0062455 0.7500000 0.8514471 !ion 16 7.24385551 5.37136892 40.03893255 0.5079541 0.7500000 0.8657204 !ion 17 -0.01638272 1.79045631 42.04326934 -0.0006971 0.2500000 0.9090415 !ion 18 7.10956384 1.79045631 42.62990067 0.4985730 0.2500000 0.9217409 !ion 19 10.87755064 1.79045631 44.94389656 0.7625935 0.2500000 0.9717813 !ion 20 3.35560152 1.79045631 44.94398834 0.2355846 0.2500000 0.9717669 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05425799 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.004624 0.015583 0.022455 0.069779 0.081032 0.097680 ik = 2 0.028455 0.041500 0.048126 0.098322 0.099937 0.129500 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.04200 8 2 3 11 betar_dot_Psi 0.03000 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02600 36 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01200 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00500 2 8 9 10 modified_gram_schmidt 0.00200 2 9 10 28 m_Force_term_Elocal_and_Epc 0.00100 1 10 11 30 m_CD_wd_chgq 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303420 0.750000 0.261222 4.3288 5.3714 12.0811 1 1 1 !** 2 0.591894 0.750000 0.230463 8.4464 5.3714 10.6581 1 1 1 !** 3 0.269123 0.250000 0.201700 3.8397 1.7905 9.3283 1 1 1 !** 4 0.737183 0.250000 0.197933 10.5204 1.7905 9.1534 1 1 1 !** 5 0.006245 0.250000 0.148553 0.0881 1.7905 6.8706 1 1 1 !** 6 0.492046 0.250000 0.134280 7.0220 1.7905 6.2097 1 1 1 !** 7 0.000697 0.750000 0.090959 0.0093 5.3714 4.2068 1 1 1 !** 8 0.501427 0.750000 0.078259 7.1563 5.3714 3.6188 1 1 1 !** 9 0.237406 0.750000 0.028219 3.3883 5.3714 1.3048 1 1 1 !** 10 0.764415 0.750000 0.028233 10.9102 5.3714 1.3047 1 1 1 !** 11 0.696580 0.250000 0.738778 9.9370 1.7905 34.1676 1 1 1 !** 12 0.408106 0.250000 0.769537 5.8194 1.7905 35.5906 1 1 1 !** 13 0.730877 0.750000 0.798300 10.4261 5.3714 36.9204 1 1 1 !** 14 0.262817 0.750000 0.802067 3.7455 5.3714 37.0953 1 1 1 !** 15 -0.006245 0.750000 0.851447 -0.0952 5.3714 39.3795 1 1 1 !** 16 0.507954 0.750000 0.865720 7.2439 5.3714 40.0389 1 1 1 !** 17 -0.000697 0.250000 0.909041 -0.0164 1.7905 42.0433 1 1 1 !** 18 0.498573 0.250000 0.921741 7.1096 1.7905 42.6299 1 1 1 !** 19 0.762594 0.250000 0.971781 10.8776 1.7905 44.9439 1 1 1 !** 20 0.235585 0.250000 0.971767 3.3556 1.7905 44.9440 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2729079879 -0.0000000000 -0.0014359108 b_vector -0.0000000000 7.1618252305 -0.0000000000 c_vector -0.0070761707 0.0000000000 46.2501094812 -- stress tensor obtained from iteration_unit_cell 96 -- -0.0000044920 -0.0000000000 -0.0000040715 -0.0000000000 0.0000150585 -0.0000000000 -0.0000040715 -0.0000000000 -0.0000039544 -- current cps and pos -- 4.3288391409 5.3713689228 12.0811131570 0.3034201297 0.7500000000 0.2612220593 8.4464192087 5.3713689228 10.6580698359 0.5918940981 0.7500000000 0.2304625840 3.8397348086 1.7904563076 9.3282743115 0.2691225977 0.2500000000 0.2017002955 10.5203515636 1.7904563076 9.1533556968 0.7371834933 0.2500000000 0.1979328120 0.0880900209 1.7904563076 6.8705799540 0.0062454832 0.2500000000 0.1485529223 7.0219763106 1.7904563076 6.2097410225 0.4920459448 0.2500000000 0.1342796293 0.0093065478 5.3713689228 4.2068401382 0.0006971379 0.7500000000 0.0909585120 7.1562679797 5.3713689228 3.6187729031 0.5014270225 0.7500000000 0.0782591209 3.3882811735 5.3713689228 1.3047770062 0.2374064806 0.7500000000 0.0282186986 10.9102302984 5.3713689228 1.3046852298 0.7644153588 0.7500000000 0.0282330761 9.9369926763 1.7904563076 34.1675604133 0.6965798703 0.2500000000 0.7387779407 5.8194126084 1.7904563076 35.5906037345 0.4081059019 0.2500000000 0.7695374160 10.4260970085 5.3713689228 36.9203992588 0.7308774023 0.7500000000 0.7982997045 3.7454802536 5.3713689228 37.0953178735 0.2628165067 0.7500000000 0.8020671880 -0.0951661916 5.3713689228 39.3795295272 -0.0062454832 0.7500000000 0.8514470777 7.2438555066 5.3713689228 40.0389325479 0.5079540552 0.7500000000 0.8657203707 -0.0163827185 1.7904563076 42.0432693430 -0.0006971379 0.2500000000 0.9090414880 7.1095638375 1.7904563076 42.6299006673 0.4985729775 0.2500000000 0.9217408791 10.8775506437 1.7904563076 44.9438965642 0.7625935194 0.2500000000 0.9717813014 3.3556015187 1.7904563076 44.9439883406 0.2355846412 0.2500000000 0.9717669239 -- max. stress : 0.0000150585 -- -- force acting on the unit cell -- a_vector -0.0000641075 -0.0000000000 -0.0000581068 b_vector 0.0000000000 0.0001078466 0.0000000000 c_vector -0.0001882765 0.0000000000 -0.0001828641 !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0006703097 -0.0000000000 0.0007790027 b_vector -0.0000000000 -0.0007221419 0.0000000000 c_vector 0.0025285135 0.0000000000 -0.0082319119 max: 0.0082319119 -- new lattice -- a_vector 14.2735782976 -0.0000000000 -0.0006569081 b_vector -0.0000000000 7.1611030886 -0.0000000000 c_vector -0.0045476573 0.0000000000 46.2418775693 -- new cps and pos -- 4.3297030298 5.3708273164 12.0791991652 0.3034201297 0.7500000000 0.2612220593 8.4473986888 5.3708273164 10.6566337753 0.5918940981 0.7500000000 0.2304625840 3.8404252060 1.7902757721 9.3268235797 0.2691225977 0.2500000000 0.2017002955 10.5213461806 1.7902757721 9.1523005993 0.7371834933 0.2500000000 0.1979328120 0.0884698253 1.7902757721 6.8693619447 0.0062454832 0.2500000000 0.1485529223 7.0226456616 1.7902757721 6.2090189495 0.4920459448 0.2500000000 0.1342796293 0.0095370049 5.3708273164 4.2060919188 0.0006971379 0.7500000000 0.0909585120 7.1568019703 5.3708273164 3.6185192939 0.5014270225 0.7500000000 0.0782591209 3.3885116607 5.3708273164 1.3047296527 0.2374064806 0.7500000000 0.0282186986 10.9108140812 5.3708273164 1.3050482993 0.7644153588 0.7500000000 0.0282330761 9.9393276105 1.7902757721 34.1620214960 0.6965798703 0.2500000000 0.7387779407 5.8216319515 1.7902757721 35.5845868859 0.4081059019 0.2500000000 0.7695374160 10.4286054343 5.3708273164 36.9143970815 0.7308774023 0.7500000000 0.7982997045 3.7476844597 5.3708273164 37.0889200619 0.2628165067 0.7500000000 0.8020671880 -0.0930174826 5.3708273164 39.3725156246 -0.0062454832 0.7500000000 0.8514470777 7.2463849787 5.3708273164 40.0322017117 0.5079540552 0.7500000000 0.8657203707 -0.0140846622 1.7902757721 42.0357856505 -0.0006971379 0.2500000000 0.9090414880 7.1122286700 1.7902757721 42.6227013673 0.4985729775 0.2500000000 0.9217408791 10.8805189797 1.7902757721 44.9364910086 0.7625935194 0.2500000000 0.9717813014 3.3582165592 1.7902757721 44.9361723619 0.2355846412 0.2500000000 0.9717669239 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4402 0.0000 0.0000 14.2736 -0.0000 -0.0045 0.0000 0.8774 0.0000 -0.0000 7.1611 0.0000 0.0000 -0.0000 0.1359 -0.0007 -0.0000 46.2419 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.27358 a2= 7.16110 a3= 46.24188 a.u. a = 90.00000 b = 90.00827 g = 90.00000 deg. axis angle 19.04766 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4402 0.0000 0.0000 14.2736 -0.0000 -0.0045 0.0000 0.8774 0.0000 -0.0000 7.1611 0.0000 0.0000 -0.0000 0.1359 -0.0007 -0.0000 46.2419 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.329703030 5.370827316 12.079199165 0.000000000 2 8.447398689 5.370827316 10.656633775 0.000000000 3 3.840425206 1.790275772 9.326823580 0.000000000 4 10.521346181 1.790275772 9.152300599 0.000000000 5 0.088469825 1.790275772 6.869361945 0.000000000 6 7.022645662 1.790275772 6.209018950 0.000000000 7 0.009537005 5.370827316 4.206091919 0.000000000 8 7.156801970 5.370827316 3.618519294 0.000000000 9 3.388511661 5.370827316 1.304729653 0.000000000 10 10.910814081 5.370827316 1.305048299 0.000000000 11 9.939327611 1.790275772 34.162021496 0.000000000 12 5.821631952 1.790275772 35.584586886 0.000000000 13 10.428605434 5.370827316 36.914397081 0.000000000 14 3.747684460 5.370827316 37.088920062 0.000000000 15 -0.093017483 5.370827316 39.372515625 0.000000000 16 7.246384979 5.370827316 40.032201712 0.000000000 17 -0.014084662 1.790275772 42.035785650 0.000000000 18 7.112228670 1.790275772 42.622701367 0.000000000 19 10.880518980 1.790275772 44.936491009 0.000000000 20 3.358216559 1.790275772 44.936172362 0.000000000 === Symmetrized internal coordinates === 1 0.303420130 0.750000000 0.261222059 2 0.591894098 0.750000000 0.230462584 3 0.269122598 0.250000000 0.201700295 4 0.737183493 0.250000000 0.197932812 5 0.006245483 0.250000000 0.148552922 6 0.492045945 0.250000000 0.134279629 7 0.000697138 0.750000000 0.090958512 8 0.501427022 0.750000000 0.078259121 9 0.237406481 0.750000000 0.028218699 10 0.764415359 0.750000000 0.028233076 11 0.696579870 0.250000000 0.738777941 12 0.408105902 0.250000000 0.769537416 13 0.730877402 0.750000000 0.798299705 14 0.262816507 0.750000000 0.802067188 15 -0.006245483 0.750000000 0.851447078 16 0.507954055 0.750000000 0.865720371 17 -0.000697138 0.250000000 0.909041488 18 0.498572978 0.250000000 0.921740879 19 0.762593519 0.250000000 0.971781301 20 0.235584641 0.250000000 0.971766924 === Lattice parameters === a ,b ,c = 14.27357831 7.16110309 46.24187779 Bohr alpha,beta,gamma = 90.00000000 90.00827166 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 3.5806 0.0000 1.0000 0.0000 0.5000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 3.5806 -0.0000 -1.0000 -0.0000 0.5000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 59 KNXP,KNYP,KNZP = 19 10 59 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 59 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5121 40899 40899 !pwBS kgp_reduced = 40899 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40899 !kgp = 40899 !kgp_reduced = 40899 !|| ista_kngp, iend_kngp = 1, 2045, mp_kngp = 2045, kngp = 40899 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 627 n_rGpv = 19 10 59 mmdim = 38 20 118 !pwBS: g_list size = 38 20 118 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 117292032 117292224 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 72070272 119364032 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1100 -0.3290 0.0679 -0.2500 -0.3750 0.5000 0.5000 2 -0.1100 -0.1097 0.0679 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5132 5132 6381 !# JJT(=sum(iba)) = 10214 MEAN GRV = 3.99957351 !# pwbs kg_gamma = 0 ! iba( 1) = 5082, nbase( 5082, 1) = 6381 ! iba( 2) = 5132, nbase( 5132, 2) = 5791 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2045, mp_kgpm = 2045, kgpm = 40899 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5082 <> !|| ik = 2 iba( 2) = 5132 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002020047274 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2020047274D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40899 newldg = 13553 Ewald sum = 0.217287724345D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.88300 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 15 m_ES_Vnonlocal_W 0.04200 8 3 4 11 betar_dot_Psi 0.03500 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03100 42 5 6 2 m_PP_vanderbilt_type 0.01600 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 16 evolve_WFs_in_subspace 0.01200 2 8 9 4 m_PP_local_part 0.01100 1 9 10 12 energy_eigen_values 0.01000 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00500 4 12 13 14 m_ES_sort_eigen_values 0.00100 1 13 14 28 m_Force_term_Elocal_and_Epc 0.00100 1 14 15 30 m_CD_wd_chgq 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 3924 97 1 1 ---- TOTAL ENERGY FOR 3924 -TH ITER= -47.522275827681 edel = 0.310825D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.579569188995 HA= 221.378209057465 XC= -21.825250963075 LO= -533.254312799670 NL= 17.311785344097 EW= 217.287724344506 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1014, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 3924) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06300 24.23 6 1 2 17 decide_correction_vector 0.05800 22.31 6 2 3 20 prepare_Hloc_phi 0.03700 14.23 6 3 4 13 m_ES_WF_in_Rspace(1) 0.03600 13.85 54 4 5 15 m_ES_Vnonlocal_W 0.03600 13.85 8 5 6 11 betar_dot_Psi 0.02500 9.62 10 6 7 8 m_XC_cal_potential 0.02300 8.85 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.77 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.62 6 9 10 22 m_CD_softpart 0.00800 3.08 1 10 Total cputime of ( 3924 )-th iteration 0.26000 / 850.503 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3925 97 1 2 ---- TOTAL ENERGY FOR 3925 -TH ITER= -75.755660967288 edel = -0.282334D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.835901009960 HA= 313.646339879690 XC= -24.222299206638 LO= -636.052976664807 NL= 20.749649670001 EW= 217.287724344506 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 108, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3926 97 1 3 ---- TOTAL ENERGY FOR 3926 -TH ITER= -77.734653669810 edel = -0.197899D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.687907799208 HA= 309.658959631531 XC= -24.382058199376 LO= -631.670595588992 NL= 19.683408343313 EW= 217.287724344506 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 3926) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06400 23.70 6 1 2 17 decide_correction_vector 0.06000 22.22 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 15.56 54 3 4 20 prepare_Hloc_phi 0.03700 13.70 6 4 5 15 m_ES_Vnonlocal_W 0.03600 13.33 8 5 6 11 betar_dot_Psi 0.02500 9.26 10 6 7 8 m_XC_cal_potential 0.02200 8.15 2 7 8 16 evolve_WFs_in_subspace 0.01900 7.04 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01400 5.19 6 9 10 22 m_CD_softpart 0.00800 2.96 1 10 Total cputime of ( 3926 )-th iteration 0.27000 / 851.034 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3927 97 1 4 ---- TOTAL ENERGY FOR 3927 -TH ITER= -78.192077990310 edel = -0.457424D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.247058277262 HA= 306.572633137371 XC= -24.290347544920 LO= -627.954017979051 NL= 18.944871774521 EW= 217.287724344506 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 3927) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06300 24.23 6 1 2 17 decide_correction_vector 0.05500 21.15 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.15 54 3 4 20 prepare_Hloc_phi 0.03900 15.00 6 4 5 15 m_ES_Vnonlocal_W 0.03600 13.85 8 5 6 11 betar_dot_Psi 0.02400 9.23 10 6 7 8 m_XC_cal_potential 0.02400 9.23 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.77 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.62 6 9 10 22 m_CD_softpart 0.00800 3.08 1 10 Total cputime of ( 3927 )-th iteration 0.26000 / 851.295 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3928 97 1 5 ---- TOTAL ENERGY FOR 3928 -TH ITER= -78.440664189915 edel = -0.248586D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.323932933923 HA= 302.960824257917 XC= -23.959848144703 LO= -622.675092017920 NL= 17.621794436362 EW= 217.287724344506 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3929 97 1 6 ---- TOTAL ENERGY FOR 3929 -TH ITER= -78.465412464790 edel = -0.247483D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.340189653351 HA= 302.434939488270 XC= -23.963278596685 LO= -622.166288556820 NL= 17.601301202587 EW= 217.287724344506 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3930 97 1 7 ---- TOTAL ENERGY FOR 3930 -TH ITER= -78.512277340376 edel = -0.468649D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.347325909903 HA= 300.709050349125 XC= -23.967247048635 LO= -620.406378782172 NL= 17.517247886897 EW= 217.287724344506 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3931 97 1 8 ---- TOTAL ENERGY FOR 3931 -TH ITER= -78.529593331544 edel = -0.173160D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.295641444379 HA= 299.969257667752 XC= -23.948104331172 LO= -619.597229081169 NL= 17.463116624159 EW= 217.287724344506 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 270, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3932 97 1 9 ---- TOTAL ENERGY FOR 3932 -TH ITER= -78.577099762795 edel = -0.475064D-01 : SOLVER = SUBMAT + RMM3 KI= 30.196343303610 HA= 296.992118193082 XC= -23.909204730522 LO= -616.571772912992 NL= 17.427692039522 EW= 217.287724344506 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 910, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 3932) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 20.50 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02600 16.15 36 2 3 11 betar_dot_Psi 0.02500 15.53 10 3 4 8 m_XC_cal_potential 0.02300 14.29 2 4 5 10 modified_gram_schmidt 0.01500 9.32 2 5 6 16 evolve_WFs_in_subspace 0.01500 9.32 2 6 7 22 m_CD_softpart 0.00700 4.35 1 7 8 12 energy_eigen_values 0.00500 3.11 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 3932 )-th iteration 0.16100 / 852.498 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3933 97 1 10 ---- TOTAL ENERGY FOR 3933 -TH ITER= -78.588596509578 edel = -0.114967D-01 : SOLVER = SUBMAT + RMM3 KI= 30.146309987891 HA= 295.634798569816 XC= -23.890960400496 LO= -615.174189205570 NL= 17.407720194274 EW= 217.287724344506 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 50, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3934 97 1 11 ---- TOTAL ENERGY FOR 3934 -TH ITER= -78.588467512036 edel = 0.128998D-03 : SOLVER = SUBMAT + RMM3 KI= 30.162565687788 HA= 296.066049572753 XC= -23.897593700872 LO= -615.627207360870 NL= 17.419993944659 EW= 217.287724344506 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2408, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3935 97 1 12 ---- TOTAL ENERGY FOR 3935 -TH ITER= -78.586662810181 edel = 0.180470D-02 : SOLVER = SUBMAT + RMM3 KI= 30.179569592326 HA= 295.747084836351 XC= -23.903995543829 LO= -615.329665681262 NL= 17.432619641727 EW= 217.287724344506 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3225, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 3935) >> no id subroutine name time(sec) r(%) count no(2) 1 8 m_XC_cal_potential 0.03500 20.23 2 1 2 15 m_ES_Vnonlocal_W 0.03400 19.65 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 16.18 36 3 4 11 betar_dot_Psi 0.02400 13.87 10 4 5 10 modified_gram_schmidt 0.01500 8.67 2 5 6 16 evolve_WFs_in_subspace 0.01500 8.67 2 6 7 22 m_CD_softpart 0.00700 4.05 1 7 8 12 energy_eigen_values 0.00500 2.89 2 8 9 23 m_CD_hardpart 0.00100 0.58 1 9 Total cputime of ( 3935 )-th iteration 0.17300 / 852.994 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3936 97 1 13 ---- TOTAL ENERGY FOR 3936 -TH ITER= -78.598121486691 edel = -0.114587D-01 : SOLVER = SUBMAT + RMM3 KI= 30.146487564985 HA= 294.540431778805 XC= -23.890478134754 LO= -614.102024239763 NL= 17.419737199530 EW= 217.287724344506 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4758, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 3936) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03500 21.60 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02700 16.67 36 2 3 11 betar_dot_Psi 0.02400 14.81 10 3 4 8 m_XC_cal_potential 0.02300 14.20 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.64 2 5 6 10 modified_gram_schmidt 0.01400 8.64 2 6 7 22 m_CD_softpart 0.00700 4.32 1 7 8 12 energy_eigen_values 0.00500 3.09 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 3936 )-th iteration 0.16200 / 853.157 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3937 97 1 14 ---- TOTAL ENERGY FOR 3937 -TH ITER= -78.602558014719 edel = -0.443653D-02 : SOLVER = SUBMAT + RMM3 KI= 30.081556306254 HA= 292.487251535561 XC= -23.863672000422 LO= -611.982799614745 NL= 17.387381414127 EW= 217.287724344506 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4285, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3938 97 1 15 ---- TOTAL ENERGY FOR 3938 -TH ITER= -78.604041260058 edel = -0.148325D-02 : SOLVER = SUBMAT + RMM3 KI= 30.074645718234 HA= 292.519259482884 XC= -23.862018766343 LO= -612.003884007696 NL= 17.380231968357 EW= 217.287724344506 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3058, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3939 97 1 16 ---- TOTAL ENERGY FOR 3939 -TH ITER= -78.604526919302 edel = -0.485659D-03 : SOLVER = SUBMAT + RMM3 KI= 30.065819643307 HA= 292.774284823277 XC= -23.858521977141 LO= -612.247155444822 NL= 17.373321691571 EW= 217.287724344506 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2014, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3940 97 1 17 ---- TOTAL ENERGY FOR 3940 -TH ITER= -78.604655481339 edel = -0.128562D-03 : SOLVER = SUBMAT + RMM3 KI= 30.066726473202 HA= 292.844816002021 XC= -23.859560399783 LO= -612.320595463433 NL= 17.376233562147 EW= 217.287724344506 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3941 97 1 18 ---- TOTAL ENERGY FOR 3941 -TH ITER= -78.604645027705 edel = 0.104536D-04 : SOLVER = SUBMAT + RMM3 KI= 30.067403576300 HA= 292.947401952389 XC= -23.860059129013 LO= -612.425166565672 NL= 17.378050793785 EW= 217.287724344506 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3942 97 1 19 ---- TOTAL ENERGY FOR 3942 -TH ITER= -78.604652336829 edel = -0.730912D-05 : SOLVER = SUBMAT + RMM3 KI= 30.067571468067 HA= 292.963603412211 XC= -23.859986565892 LO= -612.442663933070 NL= 17.379098937348 EW= 217.287724344506 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 3942) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03700 21.76 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03400 20.00 36 2 3 11 betar_dot_Psi 0.02600 15.29 10 3 4 8 m_XC_cal_potential 0.02300 13.53 2 4 5 16 evolve_WFs_in_subspace 0.01500 8.82 2 5 6 10 modified_gram_schmidt 0.00800 4.71 2 6 7 22 m_CD_softpart 0.00700 4.12 1 7 8 12 energy_eigen_values 0.00600 3.53 2 8 9 23 m_CD_hardpart 0.00100 0.59 1 9 10 25 m_CD_mix_pulay 0.00100 0.59 1 10 Total cputime of ( 3942 )-th iteration 0.17000 / 854.137 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3943 97 1 20 ---- TOTAL ENERGY FOR 3943 -TH ITER= -78.604690589155 edel = -0.382523D-04 : SOLVER = SUBMAT + RMM3 KI= 30.066146796113 HA= 292.867735541285 XC= -23.859258626578 LO= -612.345800935818 NL= 17.378762291337 EW= 217.287724344506 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 3943) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03200 19.88 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03100 19.25 36 2 3 8 m_XC_cal_potential 0.02300 14.29 2 3 4 11 betar_dot_Psi 0.02300 14.29 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.32 2 5 6 10 modified_gram_schmidt 0.01400 8.70 2 6 7 22 m_CD_softpart 0.00700 4.35 1 7 8 12 energy_eigen_values 0.00600 3.73 2 8 9 25 m_CD_mix_pulay 0.00100 0.62 1 9 Total cputime of ( 3943 )-th iteration 0.16100 / 854.299 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3944 97 1 21 ---- TOTAL ENERGY FOR 3944 -TH ITER= -78.604697582167 edel = -0.699301D-05 : SOLVER = SUBMAT + RMM3 KI= 30.065552021894 HA= 292.838526768261 XC= -23.859031377544 LO= -612.315834913719 NL= 17.378365574435 EW= 217.287724344506 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3945 97 1 22 ---- TOTAL ENERGY FOR 3945 -TH ITER= -78.604701509651 edel = -0.392748D-05 : SOLVER = SUBMAT + RMM3 KI= 30.064321885024 HA= 292.795107631215 XC= -23.858520712541 LO= -612.270964427794 NL= 17.377629769939 EW= 217.287724344506 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3946 97 1 23 ---- TOTAL ENERGY FOR 3946 -TH ITER= -78.604702122610 edel = -0.612959D-06 : SOLVER = SUBMAT + RMM3 KI= 30.063964628065 HA= 292.779887318897 XC= -23.858389467528 LO= -612.255468809016 NL= 17.377579862466 EW= 217.287724344506 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3947 97 1 24 ---- TOTAL ENERGY FOR 3947 -TH ITER= -78.604702420194 edel = -0.297584D-06 : SOLVER = SUBMAT + RMM3 KI= 30.063986786849 HA= 292.780734219466 XC= -23.858401854056 LO= -612.256373190811 NL= 17.377627273852 EW= 217.287724344506 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3948 97 1 25 ---- TOTAL ENERGY FOR 3948 -TH ITER= -78.604702786183 edel = -0.365989D-06 : SOLVER = SUBMAT + RMM3 KI= 30.064098697897 HA= 292.786012406318 XC= -23.858444338969 LO= -612.261786971706 NL= 17.377693075771 EW= 217.287724344506 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3949 97 1 26 ---- TOTAL ENERGY FOR 3949 -TH ITER= -78.604702826791 edel = -0.406078D-07 : SOLVER = SUBMAT + RMM3 KI= 30.064382524882 HA= 292.802977584919 XC= -23.858556087886 LO= -612.279031656164 NL= 17.377800462951 EW= 217.287724344506 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3950 97 1 27 ---- TOTAL ENERGY FOR 3950 -TH ITER= -78.604703033980 edel = -0.207189D-06 : SOLVER = SUBMAT + RMM3 KI= 30.064214531172 HA= 292.797059019681 XC= -23.858490374543 LO= -612.272927046632 NL= 17.377716491836 EW= 217.287724344506 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3951 97 1 28 ---- TOTAL ENERGY FOR 3951 -TH ITER= -78.604703033760 edel = 0.219785D-09 : SOLVER = SUBMAT + RMM3 KI= 30.064087351438 HA= 292.792010776903 XC= -23.858440377772 LO= -612.267754233945 NL= 17.377669105110 EW= 217.287724344506 PC= 0.000000000000 EN= 0.000000000000 edeltb = 0.2198D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.100631023827D-02 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 3951 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.329703 5.370827 12.079199 -0.000272 0.000000 0.000969 0.001006 !forc 2 11 9.939328 1.790276 34.162021 0.000272 0.000000 -0.000969 0.001006 !forc 3 2 8.447399 5.370827 10.656634 -0.000309 0.000000 0.000692 0.000758 !forc 4 12 5.821632 1.790276 35.584587 0.000309 0.000000 -0.000692 0.000758 !forc 5 3 3.840425 1.790276 9.326824 -0.000163 0.000000 0.000697 0.000716 !forc 6 13 10.428605 5.370827 36.914397 0.000163 0.000000 -0.000697 0.000716 !forc 7 4 10.521346 1.790276 9.152301 -0.000151 0.000000 0.000598 0.000617 !forc 8 14 3.747684 5.370827 37.088920 0.000151 0.000000 -0.000598 0.000617 !forc 9 5 0.088470 1.790276 6.869362 -0.000055 0.000000 0.000529 0.000532 !forc 10 15 -0.093017 5.370827 39.372516 0.000055 0.000000 -0.000529 0.000532 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 40899 newldg = 13553 Ewald sum = 0.217104307569D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 3951) >> no id subroutine name time(sec) r(%) count no(2) 1 8 m_XC_cal_potential 0.03600 17.31 3 1 2 15 m_ES_Vnonlocal_W 0.03600 17.31 8 2 3 13 m_ES_WF_in_Rspace(1) 0.03200 15.38 42 3 4 11 betar_dot_Psi 0.02800 13.46 12 4 5 10 modified_gram_schmidt 0.01600 7.69 4 5 6 26 m_Force_term_drv_of_flmt 0.01600 7.69 1 6 7 16 evolve_WFs_in_subspace 0.01400 6.73 2 7 8 12 energy_eigen_values 0.01100 5.29 4 8 9 22 m_CD_softpart 0.00700 3.37 1 9 10 25 m_CD_mix_pulay 0.00100 0.48 1 10 Total cputime of ( 3951 )-th iteration 0.20800 / 855.638 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3952 97 2 1 ---- TOTAL ENERGY FOR 3952 -TH ITER= -78.604724585170 edel = -0.215514D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.060991159854 HA= 292.615694894087 XC= -23.857176540532 LO= -611.905159809067 NL= 17.376618141276 EW= 217.104307569212 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 3952) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.07100 26.30 6 1 2 17 decide_correction_vector 0.05800 21.48 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04000 14.81 54 3 4 20 prepare_Hloc_phi 0.03900 14.44 6 4 5 15 m_ES_Vnonlocal_W 0.03500 12.96 8 5 6 11 betar_dot_Psi 0.02400 8.89 10 6 7 8 m_XC_cal_potential 0.02400 8.89 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.56 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01400 5.19 6 9 10 22 m_CD_softpart 0.00700 2.59 1 10 Total cputime of ( 3952 )-th iteration 0.27000 / 855.909 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3953 97 2 2 ---- TOTAL ENERGY FOR 3953 -TH ITER= -78.604724690964 edel = -0.105794D-06 : SOLVER = SUBMAT + PKOSUGI KI= 30.060874538560 HA= 292.606395370463 XC= -23.857137496963 LO= -611.895916741183 NL= 17.376752068947 EW= 217.104307569212 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 3953) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06300 24.14 6 1 2 17 decide_correction_vector 0.05700 21.84 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04100 15.71 54 3 4 20 prepare_Hloc_phi 0.03900 14.94 6 4 5 15 m_ES_Vnonlocal_W 0.03500 13.41 8 5 6 8 m_XC_cal_potential 0.02400 9.20 2 6 7 11 betar_dot_Psi 0.02300 8.81 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.75 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01300 4.98 6 9 10 22 m_CD_softpart 0.00700 2.68 1 10 Total cputime of ( 3953 )-th iteration 0.26100 / 856.169 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3954 97 2 3 ---- TOTAL ENERGY FOR 3954 -TH ITER= -78.604724745400 edel = -0.544360D-07 : SOLVER = SUBMAT + RMM3 KI= 30.060922280780 HA= 292.607807915813 XC= -23.857157598524 LO= -611.897405851783 NL= 17.376800939103 EW= 217.104307569212 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 8 Subroutines ( 3954) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03200 20.00 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03100 19.38 36 2 3 8 m_XC_cal_potential 0.02300 14.37 2 3 4 11 betar_dot_Psi 0.02300 14.37 10 4 5 10 modified_gram_schmidt 0.01500 9.38 2 5 6 16 evolve_WFs_in_subspace 0.01500 9.38 2 6 7 22 m_CD_softpart 0.00700 4.38 1 7 8 12 energy_eigen_values 0.00600 3.75 2 8 Total cputime of ( 3954 )-th iteration 0.16000 / 856.330 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3955 97 2 4 ---- TOTAL ENERGY FOR 3955 -TH ITER= -78.604724790471 edel = -0.450712D-07 : SOLVER = SUBMAT + RMM3 KI= 30.060966093901 HA= 292.609845513364 XC= -23.857172214804 LO= -611.899495119327 NL= 17.376823367183 EW= 217.104307569212 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3956 97 2 5 ---- TOTAL ENERGY FOR 3956 -TH ITER= -78.604724820813 edel = -0.303418D-07 : SOLVER = SUBMAT + RMM3 KI= 30.061038010587 HA= 292.613829827582 XC= -23.857198087912 LO= -611.903583347044 NL= 17.376881206762 EW= 217.104307569212 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3957 97 2 6 ---- TOTAL ENERGY FOR 3957 -TH ITER= -78.604724822888 edel = -0.207474D-08 : SOLVER = SUBMAT + RMM3 KI= 30.061035702797 HA= 292.613784238567 XC= -23.857196470620 LO= -611.903536169333 NL= 17.376880306490 EW= 217.104307569212 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3958 97 2 7 ---- TOTAL ENERGY FOR 3958 -TH ITER= -78.604724823417 edel = -0.529852D-09 : SOLVER = SUBMAT + RMM3 KI= 30.061037825370 HA= 292.613761590581 XC= -23.857196834410 LO= -611.903520401313 NL= 17.376885427142 EW= 217.104307569212 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.5299D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.958127616399D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 3958 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.328751 5.370827 12.082590 -0.000268 0.000000 0.000920 0.000958 !forc 2 11 9.940280 1.790276 34.158631 0.000268 0.000000 -0.000920 0.000958 !forc 3 2 8.446316 5.370827 10.659057 -0.000278 0.000000 0.000670 0.000726 !forc 4 12 5.822715 1.790276 35.582164 0.000278 0.000000 -0.000670 0.000726 !forc 5 3 3.839853 1.790276 9.329263 -0.000112 0.000000 0.000676 0.000685 !forc 6 13 10.429177 5.370827 36.911957 0.000112 0.000000 -0.000676 0.000685 !forc 7 4 10.520818 1.790276 9.154394 -0.000174 0.000000 0.000580 0.000605 !forc 8 14 3.748212 5.370827 37.086826 0.000174 0.000000 -0.000580 0.000605 !forc 9 6 7.022352 1.790276 6.210714 -0.000111 0.000000 0.000466 0.000479 !forc 10 16 7.246679 5.370827 40.030507 0.000111 0.000000 -0.000466 0.000479 STRESS TENSOR KI 0.0042046168 0.0000000000 0.0000052525 0.0000000000 0.0042398334 -0.0000000000 0.0000052525 -0.0000000000 0.0042755091 STRESS TENSOR G1 -0.0004174877 -0.0000000000 -0.0000044472 -0.0000000000 -0.0004158782 -0.0000000000 -0.0000044472 -0.0000000000 -0.0004269947 STRESS TENSOR G2 0.0002959296 0.0000000000 0.0000029556 0.0000000000 0.0002958748 0.0000000000 0.0000029556 0.0000000000 0.0003016166 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014248275 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014248275 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014248275 STRESS TENSOR XC -0.0015463856 -0.0000000000 -0.0000014916 -0.0000000000 -0.0015448309 -0.0000000000 -0.0000014916 -0.0000000000 -0.0015502056 STRESS TENSOR LO -0.1250091299 -0.0000000000 0.0007271314 -0.0000000000 -0.1269956588 -0.0000000000 0.0007271314 -0.0000000000 0.1206497094 STRESS TENSOR HA 0.0603871143 0.0000000000 -0.0001835949 0.0000000000 0.0612138601 0.0000000000 -0.0001835949 0.0000000000 -0.0596928848 STRESS TENSOR NL 0.0051539512 0.0000000000 -0.0000535128 0.0000000000 0.0051608487 -0.0000000000 -0.0000535128 -0.0000000000 0.0051276455 STRESS TENSOR EW 0.0568051691 0.0000000000 -0.0004978598 0.0000000000 0.0579412146 0.0000000000 -0.0004978598 0.0000000000 -0.0688138719 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000046642 0.0000000000 -0.0000040752 0.0000000000 0.0000152670 0.0000000000 -0.0000040752 0.0000000000 -0.0000040982 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000046642 0.0000000000 -0.0000040752 0.0000000000 0.0000152670 0.0000000000 -0.0000040752 0.0000000000 -0.0000040982 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.32875104 5.37082732 12.08259015 0.3033535 0.7500000 0.2612954 !ion 2 8.44631557 5.37082732 10.65905700 0.5918182 0.7500000 0.2305150 !ion 3 3.83985346 1.79027577 9.32926324 0.2690826 0.2500000 0.2017531 !ion 4 10.52081830 1.79027577 9.15439435 0.7371465 0.2500000 0.1979781 !ion 5 0.08827649 1.79027577 6.87121513 0.0062320 0.2500000 0.1485930 !ion 6 7.02235158 1.79027577 6.21071386 0.4920254 0.2500000 0.1343163 !ion 7 0.00928897 5.37082732 4.20705762 0.0006798 0.7500000 0.0909794 !ion 8 7.15659063 5.37082732 3.61929950 0.5014122 0.7500000 0.0782760 !ion 9 3.38854189 5.37082732 1.30512844 0.2374086 0.7500000 0.0282273 !ion 10 10.91081690 5.37082732 1.30552392 0.7644156 0.7500000 0.0282434 !ion 11 9.94027960 1.79027577 34.15863051 0.6966465 0.2500000 0.7387046 !ion 12 5.82271507 1.79027577 35.58216366 0.4081818 0.2500000 0.7694850 !ion 13 10.42917718 5.37082732 36.91195742 0.7309174 0.7500000 0.7982469 !ion 14 3.74821234 5.37082732 37.08682631 0.2628535 0.7500000 0.8020219 !ion 15 -0.09282415 5.37082732 39.37066243 -0.0062320 0.7500000 0.8514070 !ion 16 7.24667906 5.37082732 40.03050680 0.5079746 0.7500000 0.8656837 !ion 17 -0.01383663 1.79027577 42.03481995 -0.0006798 0.2500000 0.9090206 !ion 18 7.11244001 1.79027577 42.62192116 0.4985878 0.2500000 0.9217240 !ion 19 10.88048875 1.79027577 44.93609222 0.7625914 0.2500000 0.9717727 !ion 20 3.35821374 1.79027577 44.93569674 0.2355844 0.2500000 0.9717566 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05844378 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.004678 0.015626 0.022497 0.069835 0.081087 0.097731 ik = 2 0.028506 0.041543 0.048172 0.098392 0.100014 0.129537 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07400 3 1 2 15 m_ES_Vnonlocal_W 0.03300 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 36 3 4 11 betar_dot_Psi 0.02300 10 4 5 16 evolve_WFs_in_subspace 0.01500 2 5 6 26 m_Force_term_drv_of_flmt 0.01500 1 6 7 10 modified_gram_schmidt 0.01400 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00600 2 9 10 28 m_Force_term_Elocal_and_Epc 0.00100 1 10 11 30 m_CD_wd_chgq 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303353 0.750000 0.261295 4.3288 5.3708 12.0826 1 1 1 !** 2 0.591818 0.750000 0.230515 8.4463 5.3708 10.6591 1 1 1 !** 3 0.269083 0.250000 0.201753 3.8399 1.7903 9.3293 1 1 1 !** 4 0.737147 0.250000 0.197978 10.5208 1.7903 9.1544 1 1 1 !** 5 0.006232 0.250000 0.148593 0.0883 1.7903 6.8712 1 1 1 !** 6 0.492025 0.250000 0.134316 7.0224 1.7903 6.2107 1 1 1 !** 7 0.000680 0.750000 0.090979 0.0093 5.3708 4.2071 1 1 1 !** 8 0.501412 0.750000 0.078276 7.1566 5.3708 3.6193 1 1 1 !** 9 0.237409 0.750000 0.028227 3.3885 5.3708 1.3051 1 1 1 !** 10 0.764416 0.750000 0.028243 10.9108 5.3708 1.3055 1 1 1 !** 11 0.696647 0.250000 0.738705 9.9403 1.7903 34.1586 1 1 1 !** 12 0.408182 0.250000 0.769485 5.8227 1.7903 35.5822 1 1 1 !** 13 0.730917 0.750000 0.798247 10.4292 5.3708 36.9120 1 1 1 !** 14 0.262853 0.750000 0.802022 3.7482 5.3708 37.0868 1 1 1 !** 15 -0.006232 0.750000 0.851407 -0.0928 5.3708 39.3707 1 1 1 !** 16 0.507975 0.750000 0.865684 7.2467 5.3708 40.0305 1 1 1 !** 17 -0.000680 0.250000 0.909021 -0.0138 1.7903 42.0348 1 1 1 !** 18 0.498588 0.250000 0.921724 7.1124 1.7903 42.6219 1 1 1 !** 19 0.762591 0.250000 0.971773 10.8805 1.7903 44.9361 1 1 1 !** 20 0.235584 0.250000 0.971757 3.3582 1.7903 44.9357 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2735782976 -0.0000000000 -0.0006569081 b_vector -0.0000000000 7.1611030886 -0.0000000000 c_vector -0.0045476573 0.0000000000 46.2418775693 -- stress tensor obtained from iteration_unit_cell 97 -- -0.0000046642 0.0000000000 -0.0000040752 0.0000000000 0.0000152670 0.0000000000 -0.0000040752 0.0000000000 -0.0000040982 -- current cps and pos -- 4.3287510355 5.3708273164 12.0825901526 0.3033534568 0.7500000000 0.2612953899 8.4463155737 5.3708273164 10.6590570022 0.5918182323 0.7500000000 0.2305149863 3.8398534607 1.7902757721 9.3292632407 0.2690825583 0.2500000000 0.2017530536 10.5208182983 1.7902757721 9.1543943481 0.7371465245 0.2500000000 0.1979780897 0.0882764895 1.7902757721 6.8712151345 0.0062319509 0.2500000000 0.1485929982 7.0223515814 1.7902757721 6.2107138595 0.4920253534 0.2500000000 0.1343162822 0.0092889697 5.3708273164 4.2070576185 0.0006797674 0.7500000000 0.0909793954 7.1565906318 5.3708273164 3.6192994977 0.5014122216 0.7500000000 0.0782759929 3.3885418858 5.3708273164 1.3051284418 0.2374086009 0.7500000000 0.0282273226 10.9108169040 5.3708273164 1.3055239209 0.7644155598 0.7500000000 0.0282433617 9.9402796049 1.7902757721 34.1586305086 0.6966465432 0.2500000000 0.7387046101 5.8227150667 1.7902757721 35.5821636590 0.4081817677 0.2500000000 0.7694850137 10.4291771797 5.3708273164 36.9119574205 0.7309174417 0.7500000000 0.7982469464 3.7482123420 5.3708273164 37.0868263131 0.2628534755 0.7500000000 0.8020219103 -0.0928241468 5.3708273164 39.3706624348 -0.0062319509 0.7500000000 0.8514070018 7.2466790590 5.3708273164 40.0305068017 0.5079746466 0.7500000000 0.8656837178 -0.0138366270 1.7902757721 42.0348199508 -0.0006797674 0.2500000000 0.9090206046 7.1124400086 1.7902757721 42.6219211635 0.4985877784 0.2500000000 0.9217240071 10.8804887545 1.7902757721 44.9360922194 0.7625913991 0.2500000000 0.9717726774 3.3582137364 1.7902757721 44.9356967403 0.2355844402 0.2500000000 0.9717566383 -- max. stress : 0.0000152670 -- -- force acting on the unit cell -- a_vector -0.0000665721 -0.0000000000 -0.0000581649 b_vector 0.0000000000 0.0001093286 0.0000000000 c_vector -0.0001884234 0.0000000000 -0.0001894907 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0007424516 -0.0000000000 0.0008579552 b_vector -0.0000000000 -0.0008165960 0.0000000000 c_vector 0.0027847101 0.0000000000 -0.0087324159 max: 0.0087324159 -- new lattice -- a_vector 14.2743207492 -0.0000000000 0.0002010471 b_vector -0.0000000000 7.1602864926 -0.0000000000 c_vector -0.0017629472 0.0000000000 46.2331451534 -- new cps and pos -- 4.3297038927 5.3702148694 12.0805686762 0.3033534568 0.7500000000 0.2612953899 8.4473968875 5.3702148694 10.6575518030 0.5918182323 0.7500000000 0.2305149863 3.8406150652 1.7900716231 9.3277323099 0.2690825583 0.2500000000 0.2017530536 10.5219169055 1.7900716231 9.1532979598 0.7371465245 0.2500000000 0.1979780897 0.0886949049 1.7900716231 6.8699229054 0.0062319509 0.2500000000 0.1485929982 7.0230909183 1.7900716231 6.2099630896 0.4920253534 0.2500000000 0.1343162822 0.0095428256 5.3702148694 4.2062637318 0.0006797674 0.7500000000 0.0909793954 7.1571808820 5.3702148694 3.6190461484 0.5014122216 0.7500000000 0.0782759929 3.3887967551 5.3702148694 1.3050856350 0.2374086009 0.7500000000 0.0282273226 10.9114630951 5.3702148694 1.3059331224 0.7644155598 0.7500000000 0.0282433617 9.9428539094 1.7900716231 34.1527775243 0.6966465432 0.2500000000 0.7387046101 5.8251609146 1.7900716231 35.5757943975 0.4081817677 0.2500000000 0.7694850137 10.4319427368 5.3702148694 36.9056138906 0.7309174417 0.7500000000 0.7982469464 3.7506408965 5.3702148694 37.0800482407 0.2628534755 0.7500000000 0.8020219103 -0.0904578521 5.3702148694 39.3632222480 -0.0062319509 0.7500000000 0.8514070018 7.2494668838 5.3702148694 40.0233831109 0.5079746466 0.7500000000 0.8656837178 -0.0113057728 1.7900716231 42.0268814216 -0.0006797674 0.2500000000 0.9090206046 7.1153769200 1.7900716231 42.6143000521 0.4985877784 0.2500000000 0.9217240071 10.8837610469 1.7900716231 44.9282605655 0.7625913991 0.2500000000 0.9717726774 3.3610947069 1.7900716231 44.9274130781 0.2355844402 0.2500000000 0.9717566383 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4402 0.0000 -0.0000 14.2743 -0.0000 -0.0018 0.0000 0.8775 0.0000 -0.0000 7.1603 0.0000 0.0000 -0.0000 0.1359 0.0002 -0.0000 46.2331 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.27432 a2= 7.16029 a3= 46.23315 a.u. a = 90.00000 b = 90.00138 g = 90.00000 deg. axis angle 19.05376 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4402 0.0000 -0.0000 14.2743 -0.0000 -0.0018 0.0000 0.8775 0.0000 -0.0000 7.1603 0.0000 0.0000 -0.0000 0.1359 0.0002 -0.0000 46.2331 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.329703893 5.370214869 12.080568676 0.000000000 2 8.447396887 5.370214869 10.657551803 0.000000000 3 3.840615065 1.790071623 9.327732310 0.000000000 4 10.521916906 1.790071623 9.153297960 0.000000000 5 0.088694905 1.790071623 6.869922905 0.000000000 6 7.023090918 1.790071623 6.209963090 0.000000000 7 0.009542826 5.370214869 4.206263732 0.000000000 8 7.157180882 5.370214869 3.619046148 0.000000000 9 3.388796755 5.370214869 1.305085635 0.000000000 10 10.911463095 5.370214869 1.305933122 0.000000000 11 9.942853909 1.790071623 34.152777524 0.000000000 12 5.825160915 1.790071623 35.575794397 0.000000000 13 10.431942737 5.370214869 36.905613891 0.000000000 14 3.750640897 5.370214869 37.080048241 0.000000000 15 -0.090457852 5.370214869 39.363222248 0.000000000 16 7.249466884 5.370214869 40.023383111 0.000000000 17 -0.011305773 1.790071623 42.026881422 0.000000000 18 7.115376920 1.790071623 42.614300052 0.000000000 19 10.883761047 1.790071623 44.928260565 0.000000000 20 3.361094707 1.790071623 44.927413078 0.000000000 === Symmetrized internal coordinates === 1 0.303353457 0.750000000 0.261295390 2 0.591818232 0.750000000 0.230514986 3 0.269082558 0.250000000 0.201753054 4 0.737146525 0.250000000 0.197978090 5 0.006231951 0.250000000 0.148592998 6 0.492025353 0.250000000 0.134316282 7 0.000679767 0.750000000 0.090979395 8 0.501412222 0.750000000 0.078275993 9 0.237408601 0.750000000 0.028227323 10 0.764415560 0.750000000 0.028243362 11 0.696646543 0.250000000 0.738704610 12 0.408181768 0.250000000 0.769485014 13 0.730917442 0.750000000 0.798246946 14 0.262853475 0.750000000 0.802021910 15 -0.006231951 0.750000000 0.851407002 16 0.507974647 0.750000000 0.865683718 17 -0.000679767 0.250000000 0.909020605 18 0.498587778 0.250000000 0.921724007 19 0.762591399 0.250000000 0.971772677 20 0.235584440 0.250000000 0.971756638 === Lattice parameters === a ,b ,c = 14.27432075 7.16028649 46.23314519 Bohr alpha,beta,gamma = 90.00000000 90.00137780 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 -0.0000 3.5801 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 3.5801 -0.0000 -1.0000 -0.0000 0.5000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 59 KNXP,KNYP,KNZP = 19 10 59 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 59 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5121 40891 40891 !pwBS kgp_reduced = 40891 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40891 !kgp = 40891 !kgp_reduced = 40891 !|| ista_kngp, iend_kngp = 1, 2045, mp_kngp = 2045, kngp = 40891 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 627 n_rGpv = 19 10 59 mmdim = 38 20 118 !pwBS: g_list size = 38 20 118 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 78585472 117345536 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 117345664 117101760 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 0.1100 0.3291 0.0680 0.2500 0.3750 0.5000 0.5000 2 0.1100 0.1097 0.0680 0.2500 0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5130 5130 6386 !# JJT(=sum(iba)) = 10212 MEAN GRV = 3.99960671 !# pwbs kg_gamma = 0 ! iba( 1) = 5082, nbase( 5082, 1) = 6386 ! iba( 2) = 5130, nbase( 5130, 2) = 5798 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2045, mp_kgpm = 2045, kgpm = 40891 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5082 <> !|| ik = 2 iba( 2) = 5130 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002020554125 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2020554125D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40891 newldg = 13553 Ewald sum = 0.217060430004D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 14 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.89000 1 1 2 8 m_XC_cal_potential 0.08700 4 2 3 13 m_ES_WF_in_Rspace(1) 0.03400 42 3 4 15 m_ES_Vnonlocal_W 0.03300 8 4 5 11 betar_dot_Psi 0.02900 12 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 10 modified_gram_schmidt 0.01600 4 7 8 16 evolve_WFs_in_subspace 0.01500 2 8 9 26 m_Force_term_drv_of_flmt 0.01500 1 9 10 12 energy_eigen_values 0.01200 4 10 11 4 m_PP_local_part 0.01000 1 11 12 22 m_CD_softpart 0.00700 1 12 13 28 m_Force_term_Elocal_and_Epc 0.00100 1 13 14 30 m_CD_wd_chgq 0.00100 1 14 <> ---- iteration(total, unitcell, ionic, elelctronic) = 3959 98 1 1 ---- TOTAL ENERGY FOR 3959 -TH ITER= -47.947229897782 edel = 0.306575D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.425144085242 HA= 221.551166200792 XC= -21.900188774324 LO= -533.369537575094 NL= 17.286269494478 EW= 217.060430003739 PC= 0.000000000000 EN= -0.000513332615 PHYSICALLY CORRECT ENERGY = -47.946973231475 ### Warning(4202): Number of <> = 1423, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 3959) >> no id subroutine name time(sec) r(%) count no(2) 1 17 decide_correction_vector 0.05700 22.01 6 1 2 21 evolve_WFs_in_subspace 0.05700 22.01 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04100 15.83 54 3 4 15 m_ES_Vnonlocal_W 0.04100 15.83 8 4 5 20 prepare_Hloc_phi 0.03900 15.06 6 5 6 11 betar_dot_Psi 0.03000 11.58 10 6 7 8 m_XC_cal_potential 0.02300 8.88 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.41 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00800 3.09 6 9 10 22 m_CD_softpart 0.00800 3.09 1 10 Total cputime of ( 3959 )-th iteration 0.25900 / 858.331 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3960 98 1 2 ---- TOTAL ENERGY FOR 3960 -TH ITER= -75.874157979262 edel = -0.279269D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.814160477124 HA= 311.681969209248 XC= -24.214273562977 LO= -633.906162281486 NL= 20.689718175091 EW= 217.060430003739 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 100, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3961 98 1 3 ---- TOTAL ENERGY FOR 3961 -TH ITER= -77.733031904943 edel = -0.185887D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.725540561729 HA= 308.959130344501 XC= -24.383437763009 LO= -630.787499749295 NL= 19.692804697393 EW= 217.060430003739 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3962 98 1 4 ---- TOTAL ENERGY FOR 3962 -TH ITER= -78.174744268252 edel = -0.441712D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.243130385670 HA= 307.046813360679 XC= -24.284372495698 LO= -628.179523250569 NL= 18.938777727928 EW= 217.060430003739 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3963 98 1 5 ---- TOTAL ENERGY FOR 3963 -TH ITER= -78.423251659700 edel = -0.248507D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.340681735000 HA= 303.233756471343 XC= -23.965233203539 LO= -622.731831081626 NL= 17.638944415384 EW= 217.060430003739 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3964 98 1 6 ---- TOTAL ENERGY FOR 3964 -TH ITER= -78.457165096022 edel = -0.339134D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.360842693388 HA= 302.504060109931 XC= -23.970871162113 LO= -622.034532891381 NL= 17.622906150414 EW= 217.060430003739 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3965 98 1 7 ---- TOTAL ENERGY FOR 3965 -TH ITER= -78.523911051028 edel = -0.667460D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.340833882412 HA= 299.975103470946 XC= -23.965300034918 LO= -619.454554139661 NL= 17.519575766454 EW= 217.060430003739 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3966 98 1 8 ---- TOTAL ENERGY FOR 3966 -TH ITER= -78.537589656903 edel = -0.136786D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.305135920412 HA= 299.353247422030 XC= -23.951788438268 LO= -618.786174050669 NL= 17.481559485854 EW= 217.060430003739 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3967 98 1 9 ---- TOTAL ENERGY FOR 3967 -TH ITER= -78.568955783741 edel = -0.313661D-01 : SOLVER = SUBMAT + RMM3 KI= 30.215940934581 HA= 297.483398178481 XC= -23.916428577027 LO= -616.855623557976 NL= 17.443327234462 EW= 217.060430003739 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 713, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 3967) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.00 8 1 2 11 betar_dot_Psi 0.03200 20.00 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 16.88 36 3 4 8 m_XC_cal_potential 0.02400 15.00 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.12 2 5 6 22 m_CD_softpart 0.00700 4.38 1 6 7 12 energy_eigen_values 0.00500 3.12 2 7 8 10 modified_gram_schmidt 0.00300 1.88 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 3967 )-th iteration 0.16000 / 860.316 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3968 98 1 10 ---- TOTAL ENERGY FOR 3968 -TH ITER= -78.583709849373 edel = -0.147541D-01 : SOLVER = SUBMAT + RMM3 KI= 30.166556728992 HA= 296.116873998586 XC= -23.898256839426 LO= -615.447760600585 NL= 17.418446859321 EW= 217.060430003739 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 695, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3969 98 1 11 ---- TOTAL ENERGY FOR 3969 -TH ITER= -78.593659721988 edel = -0.994987D-02 : SOLVER = SUBMAT + RMM3 KI= 30.155702947096 HA= 295.274383908039 XC= -23.895178130907 LO= -614.601815744290 NL= 17.412817294337 EW= 217.060430003739 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3686, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3970 98 1 12 ---- TOTAL ENERGY FOR 3970 -TH ITER= -78.599392307407 edel = -0.573259D-02 : SOLVER = SUBMAT + RMM3 KI= 30.133793109735 HA= 293.616085425616 XC= -23.886992235086 LO= -612.929614577240 NL= 17.406905965830 EW= 217.060430003739 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4405, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3971 98 1 13 ---- TOTAL ENERGY FOR 3971 -TH ITER= -78.603438966081 edel = -0.404666D-02 : SOLVER = SUBMAT + RMM3 KI= 30.104317031066 HA= 292.904856319448 XC= -23.873286523814 LO= -612.200117549874 NL= 17.400361753354 EW= 217.060430003739 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4004, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3972 98 1 14 ---- TOTAL ENERGY FOR 3972 -TH ITER= -78.603673439738 edel = -0.234474D-03 : SOLVER = SUBMAT + RMM3 KI= 30.088856143014 HA= 292.768937858150 XC= -23.865813722797 LO= -612.049364895193 NL= 17.393281173351 EW= 217.060430003739 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2658, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3973 98 1 15 ---- TOTAL ENERGY FOR 3973 -TH ITER= -78.604071652669 edel = -0.398213D-03 : SOLVER = SUBMAT + RMM3 KI= 30.083779981332 HA= 293.009271962575 XC= -23.866207150731 LO= -612.274514111610 NL= 17.383167662026 EW= 217.060430003739 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2275, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3974 98 1 16 ---- TOTAL ENERGY FOR 3974 -TH ITER= -78.604108263796 edel = -0.366111D-04 : SOLVER = SUBMAT + RMM3 KI= 30.077316810960 HA= 293.007255226001 XC= -23.863842787891 LO= -612.265242216793 NL= 17.379974700189 EW= 217.060430003739 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 672, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 3975 98 1 17 ---- TOTAL ENERGY FOR 3975 -TH ITER= -78.604482285452 edel = -0.374022D-03 : SOLVER = SUBMAT + RMM3 KI= 30.072723142545 HA= 292.915516463302 XC= -23.862028127690 LO= -612.172042240686 NL= 17.380918473338 EW= 217.060430003739 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3976 98 1 18 ---- TOTAL ENERGY FOR 3976 -TH ITER= -78.604591328397 edel = -0.109043D-03 : SOLVER = SUBMAT + RMM3 KI= 30.063327028051 HA= 292.681935469505 XC= -23.858286568548 LO= -611.928970024314 NL= 17.376972763170 EW= 217.060430003739 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3977 98 1 19 ---- TOTAL ENERGY FOR 3977 -TH ITER= -78.604658721058 edel = -0.673927D-04 : SOLVER = SUBMAT + RMM3 KI= 30.064640680030 HA= 292.661600359693 XC= -23.858740731840 LO= -611.910925938484 NL= 17.378336905805 EW= 217.060430003739 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3978 98 1 20 ---- TOTAL ENERGY FOR 3978 -TH ITER= -78.604689512989 edel = -0.307919D-04 : SOLVER = SUBMAT + RMM3 KI= 30.063186850529 HA= 292.547694736771 XC= -23.858089943140 LO= -611.794977864541 NL= 17.377066703653 EW= 217.060430003739 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3979 98 1 21 ---- TOTAL ENERGY FOR 3979 -TH ITER= -78.604693291914 edel = -0.377892D-05 : SOLVER = SUBMAT + RMM3 KI= 30.063857761145 HA= 292.545439201977 XC= -23.858392905037 LO= -611.793625195769 NL= 17.377597842031 EW= 217.060430003739 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3980 98 1 22 ---- TOTAL ENERGY FOR 3980 -TH ITER= -78.604695411405 edel = -0.211949D-05 : SOLVER = SUBMAT + RMM3 KI= 30.064296173755 HA= 292.557228239072 XC= -23.858551210239 LO= -611.805929596943 NL= 17.377830979212 EW= 217.060430003739 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3981 98 1 23 ---- TOTAL ENERGY FOR 3981 -TH ITER= -78.604695933480 edel = -0.522076D-06 : SOLVER = SUBMAT + RMM3 KI= 30.064436545940 HA= 292.561280614719 XC= -23.858598060875 LO= -611.810106570071 NL= 17.377861533068 EW= 217.060430003739 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3982 98 1 24 ---- TOTAL ENERGY FOR 3982 -TH ITER= -78.604696539182 edel = -0.605702D-06 : SOLVER = SUBMAT + RMM3 KI= 30.064300980518 HA= 292.581876703064 XC= -23.858538764068 LO= -611.830501674509 NL= 17.377736212075 EW= 217.060430003739 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3983 98 1 25 ---- TOTAL ENERGY FOR 3983 -TH ITER= -78.604696890661 edel = -0.351479D-06 : SOLVER = SUBMAT + RMM3 KI= 30.064163671357 HA= 292.573533212869 XC= -23.858483307920 LO= -611.821999726537 NL= 17.377659255832 EW= 217.060430003739 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3984 98 1 26 ---- TOTAL ENERGY FOR 3984 -TH ITER= -78.604696921536 edel = -0.308750D-07 : SOLVER = SUBMAT + RMM3 KI= 30.064131634467 HA= 292.569087558115 XC= -23.858473334068 LO= -611.817504702134 NL= 17.377631918345 EW= 217.060430003739 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3985 98 1 27 ---- TOTAL ENERGY FOR 3985 -TH ITER= -78.604696978149 edel = -0.566134D-07 : SOLVER = SUBMAT + RMM3 KI= 30.064162274386 HA= 292.576608999210 XC= -23.858483547153 LO= -611.825067173331 NL= 17.377652464999 EW= 217.060430003739 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3986 98 1 28 ---- TOTAL ENERGY FOR 3986 -TH ITER= -78.604697014589 edel = -0.364393D-07 : SOLVER = SUBMAT + RMM3 KI= 30.064172883617 HA= 292.575267238635 XC= -23.858486365359 LO= -611.823760180991 NL= 17.377679405771 EW= 217.060430003739 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3987 98 1 29 ---- TOTAL ENERGY FOR 3987 -TH ITER= -78.604697046254 edel = -0.316653D-07 : SOLVER = SUBMAT + RMM3 KI= 30.064163278084 HA= 292.573720897815 XC= -23.858481818350 LO= -611.822203981913 NL= 17.377674574371 EW= 217.060430003739 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3988 98 1 30 ---- TOTAL ENERGY FOR 3988 -TH ITER= -78.604697062918 edel = -0.166638D-07 : SOLVER = SUBMAT + RMM3 KI= 30.064135304919 HA= 292.572131444006 XC= -23.858470785459 LO= -611.820581723064 NL= 17.377658692942 EW= 217.060430003739 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3989 98 1 31 ---- TOTAL ENERGY FOR 3989 -TH ITER= -78.604697066861 edel = -0.394328D-08 : SOLVER = SUBMAT + RMM3 KI= 30.064135808545 HA= 292.572518721060 XC= -23.858470932308 LO= -611.820969235949 NL= 17.377658568051 EW= 217.060430003739 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3990 98 1 32 ---- TOTAL ENERGY FOR 3990 -TH ITER= -78.604697082556 edel = -0.156952D-07 : SOLVER = SUBMAT + RMM3 KI= 30.064139892513 HA= 292.572306857908 XC= -23.858472818027 LO= -611.820761193277 NL= 17.377660174588 EW= 217.060430003739 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3991 98 1 33 ---- TOTAL ENERGY FOR 3991 -TH ITER= -78.604697083656 edel = -0.109979D-08 : SOLVER = SUBMAT + RMM3 KI= 30.064132617223 HA= 292.571915999326 XC= -23.858469871554 LO= -611.820362927380 NL= 17.377657094992 EW= 217.060430003739 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1100D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.100628525077D-02 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 3991 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.329704 5.370215 12.080569 -0.000267 0.000000 0.000970 0.001006 !forc 2 11 9.942854 1.790072 34.152778 0.000267 0.000000 -0.000970 0.001006 !forc 3 2 8.447397 5.370215 10.657552 -0.000309 0.000000 0.000704 0.000769 !forc 4 12 5.825161 1.790072 35.575794 0.000309 0.000000 -0.000704 0.000769 !forc 5 3 3.840615 1.790072 9.327732 -0.000152 0.000000 0.000678 0.000695 !forc 6 13 10.431943 5.370215 36.905614 0.000152 0.000000 -0.000678 0.000695 !forc 7 4 10.521917 1.790072 9.153298 -0.000157 0.000000 0.000587 0.000607 !forc 8 14 3.750641 5.370215 37.080048 0.000157 0.000000 -0.000587 0.000607 !forc 9 5 0.088695 1.790072 6.869923 -0.000056 0.000000 0.000512 0.000515 !forc 10 15 -0.090458 5.370215 39.363222 0.000056 0.000000 -0.000512 0.000515 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 40891 newldg = 13553 Ewald sum = 0.216878450520D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 3991) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 19.90 8 1 2 8 m_XC_cal_potential 0.03600 17.48 3 2 3 11 betar_dot_Psi 0.03500 16.99 12 3 4 13 m_ES_WF_in_Rspace(1) 0.03400 16.50 42 4 5 26 m_Force_term_drv_of_flmt 0.01600 7.77 1 5 6 16 evolve_WFs_in_subspace 0.01200 5.83 2 6 7 12 energy_eigen_values 0.01100 5.34 4 7 8 22 m_CD_softpart 0.00700 3.40 1 8 9 10 modified_gram_schmidt 0.00300 1.46 4 9 10 25 m_CD_mix_pulay 0.00100 0.49 1 10 Total cputime of ( 3991 )-th iteration 0.20600 / 864.219 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3992 98 2 1 ---- TOTAL ENERGY FOR 3992 -TH ITER= -78.604718336113 edel = -0.212525D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.060956803682 HA= 292.392213237373 XC= -23.857174939694 LO= -611.455747630208 NL= 17.376583673000 EW= 216.878450519734 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 3992) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05700 21.92 6 1 2 17 decide_correction_vector 0.05500 21.15 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 16.54 54 3 4 15 m_ES_Vnonlocal_W 0.04300 16.54 8 4 5 20 prepare_Hloc_phi 0.03900 15.00 6 5 6 11 betar_dot_Psi 0.03000 11.54 10 6 7 8 m_XC_cal_potential 0.02300 8.85 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.38 2 8 9 22 m_CD_softpart 0.00800 3.08 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.69 6 10 Total cputime of ( 3992 )-th iteration 0.26000 / 864.478 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3993 98 2 2 ---- TOTAL ENERGY FOR 3993 -TH ITER= -78.604718398323 edel = -0.622094D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.060861248720 HA= 292.384393144999 XC= -23.857143639213 LO= -611.447993752053 NL= 17.376714079491 EW= 216.878450519734 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3994 98 2 3 ---- TOTAL ENERGY FOR 3994 -TH ITER= -78.604718474786 edel = -0.764635D-07 : SOLVER = SUBMAT + RMM3 KI= 30.060913862370 HA= 292.386248331118 XC= -23.857165035300 LO= -611.449927496927 NL= 17.376761344218 EW= 216.878450519734 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 3994) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.62 8 1 2 11 betar_dot_Psi 0.03100 19.37 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02500 15.63 36 3 4 8 m_XC_cal_potential 0.02400 15.00 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.75 2 5 6 22 m_CD_softpart 0.00600 3.75 1 6 7 12 energy_eigen_values 0.00400 2.50 2 7 8 10 modified_gram_schmidt 0.00300 1.88 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 3994 )-th iteration 0.16000 / 864.897 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3995 98 2 4 ---- TOTAL ENERGY FOR 3995 -TH ITER= -78.604718524183 edel = -0.493969D-07 : SOLVER = SUBMAT + RMM3 KI= 30.060963806936 HA= 292.388510024668 XC= -23.857182200749 LO= -611.452246633515 NL= 17.376785958743 EW= 216.878450519734 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3996 98 2 5 ---- TOTAL ENERGY FOR 3996 -TH ITER= -78.604718557701 edel = -0.335176D-07 : SOLVER = SUBMAT + RMM3 KI= 30.061041206053 HA= 292.392684385714 XC= -23.857210207975 LO= -611.456529885191 NL= 17.376845423965 EW= 216.878450519734 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 3997 98 2 6 ---- TOTAL ENERGY FOR 3997 -TH ITER= -78.604718559369 edel = -0.166862D-08 : SOLVER = SUBMAT + RMM3 KI= 30.061039186455 HA= 292.392612560522 XC= -23.857208691350 LO= -611.456456961118 NL= 17.376844826387 EW= 216.878450519734 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1669D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.944597255144D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 3997 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.328768 5.370215 12.083964 -0.000267 0.000000 0.000906 0.000945 !forc 2 11 9.943790 1.790072 34.149382 0.000267 0.000000 -0.000906 0.000945 !forc 3 2 8.446314 5.370215 10.660016 -0.000277 0.000000 0.000669 0.000724 !forc 4 12 5.826244 1.790072 35.573330 0.000277 0.000000 -0.000669 0.000724 !forc 5 3 3.840084 1.790072 9.330105 -0.000116 0.000000 0.000677 0.000687 !forc 6 13 10.432474 5.370215 36.903241 0.000116 0.000000 -0.000677 0.000687 !forc 7 4 10.521368 1.790072 9.155352 -0.000177 0.000000 0.000576 0.000602 !forc 8 14 3.751190 5.370215 37.077995 0.000177 0.000000 -0.000576 0.000602 !forc 9 6 7.022729 1.790072 6.211648 -0.000113 0.000000 0.000463 0.000476 !forc 10 16 7.249828 5.370215 40.021698 0.000113 0.000000 -0.000463 0.000476 STRESS TENSOR KI 0.0042055016 -0.0000000000 0.0000052025 -0.0000000000 0.0042411870 0.0000000000 0.0000052025 0.0000000000 0.0042764628 STRESS TENSOR G1 -0.0004175865 0.0000000000 -0.0000044481 0.0000000000 -0.0004159781 -0.0000000000 -0.0000044481 -0.0000000000 -0.0004270866 STRESS TENSOR G2 0.0002960002 -0.0000000000 0.0000029563 -0.0000000000 0.0002959462 0.0000000000 0.0000029563 0.0000000000 0.0003016820 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014251878 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014251878 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014251878 STRESS TENSOR XC -0.0015467741 -0.0000000000 -0.0000014918 -0.0000000000 -0.0015452198 -0.0000000000 -0.0000014918 -0.0000000000 -0.0015505924 STRESS TENSOR LO -0.1249445364 0.0000000000 0.0007129667 0.0000000000 -0.1269332381 -0.0000000000 0.0007129667 -0.0000000000 0.1205844313 STRESS TENSOR HA 0.0603549745 0.0000000000 -0.0001765530 0.0000000000 0.0611825857 0.0000000000 -0.0001765530 0.0000000000 -0.0596608321 STRESS TENSOR NL 0.0051551954 -0.0000000000 -0.0000535648 -0.0000000000 0.0051621077 0.0000000000 -0.0000535648 0.0000000000 0.0051290329 STRESS TENSOR EW 0.0567708137 0.0000000000 -0.0004906882 -0.0000000000 0.0579080978 0.0000000000 -0.0004906882 0.0000000000 -0.0687826711 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000048252 -0.0000000000 -0.0000041286 -0.0000000000 0.0000155204 -0.0000000000 -0.0000041286 -0.0000000000 -0.0000041686 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000048252 -0.0000000000 -0.0000041286 -0.0000000000 0.0000155204 -0.0000000000 -0.0000041286 -0.0000000000 -0.0000041686 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.32876767 5.37021487 12.08396396 0.3032879 0.7500000 0.2613688 !ion 2 8.44631371 5.37021487 10.66001633 0.5917424 0.7500000 0.2305683 !ion 3 3.84008427 1.79007162 9.33010539 0.2690454 0.2500000 0.2018044 !ion 4 10.52136777 1.79007162 9.15535167 0.7371081 0.2500000 0.1980225 !ion 5 0.08850023 1.79007162 6.87171631 0.0062183 0.2500000 0.1486318 !ion 6 7.02272948 1.79007162 6.21164821 0.4920000 0.2500000 0.1343527 !ion 7 0.00932424 5.37021487 4.20721913 0.0006645 0.7500000 0.0910001 !ion 8 7.15693624 5.37021487 3.61984164 0.5013951 0.7500000 0.0782932 !ion 9 3.38883594 5.37021487 1.30550016 0.2374113 0.7500000 0.0282363 !ion 10 10.91144548 5.37021487 1.30639710 0.7644143 0.7500000 0.0282534 !ion 11 9.94379013 1.79007162 34.14938224 0.6967121 0.2500000 0.7386312 !ion 12 5.82624409 1.79007162 35.57332987 0.4082576 0.2500000 0.7694317 !ion 13 10.43247353 5.37021487 36.90324081 0.7309546 0.7500000 0.7981956 !ion 14 3.75119003 5.37021487 37.07799453 0.2628919 0.7500000 0.8019775 !ion 15 -0.09026318 5.37021487 39.36142884 -0.0062183 0.7500000 0.8513682 !ion 16 7.24982832 5.37021487 40.02169799 0.5080000 0.7500000 0.8656473 !ion 17 -0.01108719 1.79007162 42.02592602 -0.0006645 0.2500000 0.9089999 !ion 18 7.11562156 1.79007162 42.61350456 0.4986049 0.2500000 0.9217068 !ion 19 10.88372186 1.79007162 44.92784604 0.7625887 0.2500000 0.9717637 !ion 20 3.36111233 1.79007162 44.92694910 0.2355857 0.2500000 0.9717466 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05344074 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.004736 0.015675 0.022543 0.069895 0.081147 0.097787 ik = 2 0.028563 0.041592 0.048223 0.098468 0.100098 0.129623 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.04000 8 2 3 11 betar_dot_Psi 0.03000 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02800 36 4 5 26 m_Force_term_drv_of_flmt 0.01500 1 5 6 16 evolve_WFs_in_subspace 0.01300 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00500 2 8 9 10 modified_gram_schmidt 0.00300 2 9 10 23 m_CD_hardpart 0.00100 1 10 11 28 m_Force_term_Elocal_and_Epc 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303288 0.750000 0.261369 4.3288 5.3702 12.0840 1 1 1 !** 2 0.591742 0.750000 0.230568 8.4463 5.3702 10.6600 1 1 1 !** 3 0.269045 0.250000 0.201804 3.8401 1.7901 9.3301 1 1 1 !** 4 0.737108 0.250000 0.198023 10.5214 1.7901 9.1554 1 1 1 !** 5 0.006218 0.250000 0.148632 0.0885 1.7901 6.8717 1 1 1 !** 6 0.492000 0.250000 0.134353 7.0227 1.7901 6.2116 1 1 1 !** 7 0.000664 0.750000 0.091000 0.0093 5.3702 4.2072 1 1 1 !** 8 0.501395 0.750000 0.078293 7.1569 5.3702 3.6198 1 1 1 !** 9 0.237411 0.750000 0.028236 3.3888 5.3702 1.3055 1 1 1 !** 10 0.764414 0.750000 0.028253 10.9114 5.3702 1.3064 1 1 1 !** 11 0.696712 0.250000 0.738631 9.9438 1.7901 34.1494 1 1 1 !** 12 0.408258 0.250000 0.769432 5.8262 1.7901 35.5733 1 1 1 !** 13 0.730955 0.750000 0.798196 10.4325 5.3702 36.9032 1 1 1 !** 14 0.262892 0.750000 0.801977 3.7512 5.3702 37.0780 1 1 1 !** 15 -0.006218 0.750000 0.851368 -0.0903 5.3702 39.3614 1 1 1 !** 16 0.508000 0.750000 0.865647 7.2498 5.3702 40.0217 1 1 1 !** 17 -0.000664 0.250000 0.909000 -0.0111 1.7901 42.0259 1 1 1 !** 18 0.498605 0.250000 0.921707 7.1156 1.7901 42.6135 1 1 1 !** 19 0.762589 0.250000 0.971764 10.8837 1.7901 44.9278 1 1 1 !** 20 0.235586 0.250000 0.971747 3.3611 1.7901 44.9269 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2743207492 -0.0000000000 0.0002010471 b_vector -0.0000000000 7.1602864926 -0.0000000000 c_vector -0.0017629472 0.0000000000 46.2331451534 -- stress tensor obtained from iteration_unit_cell 98 -- -0.0000048252 -0.0000000000 -0.0000041286 -0.0000000000 0.0000155204 -0.0000000000 -0.0000041286 -0.0000000000 -0.0000041686 -- current cps and pos -- 4.3287676716 5.3702148694 12.0839639616 0.3032878781 0.7500000000 0.2613688285 8.4463137107 5.3702148694 10.6600163338 0.5917423560 0.7500000000 0.2305682932 3.8400842706 1.7900716231 9.3301053915 0.2690453794 0.2500000000 0.2018043823 10.5213677694 1.7900716231 9.1553516726 0.7371080598 0.2500000000 0.1980225107 0.0885002333 1.7900716231 6.8717163142 0.0062183178 0.2500000000 0.1486317888 7.0227294827 1.7900716231 6.2116482091 0.4920000372 0.2500000000 0.1343527306 0.0093242433 5.3702148694 4.2072191319 0.0006644569 0.7500000000 0.0910000603 7.1569362439 5.3702148694 3.6198416365 0.5013950854 0.7500000000 0.0782931990 3.3888359445 5.3702148694 1.3055001618 0.2374113475 0.7500000000 0.0282362886 10.9114454752 5.3702148694 1.3063971005 0.7644143267 0.7500000000 0.0282533973 9.9437901304 1.7900716231 34.1493822389 0.6967121219 0.2500000000 0.7386311715 5.8262440913 1.7900716231 35.5733298667 0.4082576440 0.2500000000 0.7694317068 10.4324735315 5.3702148694 36.9032408090 0.7309546206 0.7500000000 0.7981956177 3.7511900326 5.3702148694 37.0779945279 0.2628919402 0.7500000000 0.8019774893 -0.0902631805 5.3702148694 39.3614288392 -0.0062183178 0.7500000000 0.8513682112 7.2498283193 5.3702148694 40.0216979913 0.5079999628 0.7500000000 0.8656472694 -0.0110871905 1.7900716231 42.0259260215 -0.0006644569 0.2500000000 0.9089999397 7.1156215581 1.7900716231 42.6135045640 0.4986049146 0.2500000000 0.9217068010 10.8837218575 1.7900716231 44.9278460387 0.7625886525 0.2500000000 0.9717637114 3.3611123268 1.7900716231 44.9269491000 0.2355856733 0.2500000000 0.9717466027 -- max. stress : 0.0000155204 -- -- force acting on the unit cell -- a_vector -0.0000688774 -0.0000000000 -0.0000589335 b_vector 0.0000000000 0.0001111307 0.0000000000 c_vector -0.0001908687 0.0000000000 -0.0001927225 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0007554668 -0.0000000000 0.0008745350 b_vector -0.0000000000 -0.0008323279 0.0000000000 c_vector 0.0028385666 0.0000000000 -0.0088974240 max: 0.0088974240 -- new lattice -- a_vector 14.2750762160 -0.0000000000 0.0010755821 b_vector -0.0000000000 7.1594541646 -0.0000000000 c_vector 0.0010756194 0.0000000000 46.2242477294 -- new cps and pos -- 4.3297387084 5.3695906235 12.0819036882 0.3032878781 0.7500000000 0.2613688285 8.4474152359 5.3695906235 10.6584823693 0.5917423560 0.7500000000 0.2305682932 3.8408603606 1.7898635412 9.3285451419 0.2690453794 0.2500000000 0.2018043823 10.5224867302 1.7898635412 9.1542344091 0.7371080598 0.2500000000 0.1980225107 0.0889268323 1.7898635412 6.8703993123 0.0062183178 0.2500000000 0.1486317888 7.0234825416 1.7898635412 6.2108830872 0.4920000372 0.2500000000 0.1343527306 0.0095830550 5.3695906235 4.2064100469 0.0006644569 0.7500000000 0.0910000603 7.1575372717 5.3695906235 3.6195835163 0.5013950854 0.7500000000 0.0782931990 3.3890954515 5.3695906235 1.3054565561 0.2374113475 0.7500000000 0.0282362886 10.9121031640 5.3695906235 1.3068142251 0.7644143267 0.7500000000 0.0282533973 9.9464131271 1.7898635412 34.1434196233 0.6967121219 0.2500000000 0.7386311715 5.8287365995 1.7898635412 35.5668409422 0.4082576440 0.2500000000 0.7694317068 10.4352914748 5.3695906235 36.8967781696 0.7309546206 0.7500000000 0.7981956177 3.7536651053 5.3695906235 37.0710889023 0.2628919402 0.7500000000 0.8019774893 -0.0878512128 5.3695906235 39.3538484171 -0.0062183178 0.7500000000 0.8513682112 7.2526692938 5.3695906235 40.0144402243 0.5079999628 0.7500000000 0.8656472694 -0.0085074356 1.7898635412 42.0178376825 -0.0006644569 0.2500000000 0.9089999397 7.1186145637 1.7898635412 42.6057397952 0.4986049146 0.2500000000 0.9217068010 10.8870563840 1.7898635412 44.9198667554 0.7625886525 0.2500000000 0.9717637114 3.3640486715 1.7898635412 44.9185090863 0.2355856733 0.2500000000 0.9717466027 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4402 0.0000 -0.0000 14.2751 -0.0000 0.0011 0.0000 0.8776 0.0000 -0.0000 7.1595 0.0000 -0.0000 -0.0000 0.1359 0.0011 -0.0000 46.2242 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.27508 a2= 7.15945 a3= 46.22425 a.u. a = 90.00000 b = 89.99435 g = 90.00000 deg. axis angle 19.05997 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4402 0.0000 -0.0000 14.2751 -0.0000 0.0011 0.0000 0.8776 0.0000 -0.0000 7.1595 0.0000 -0.0000 -0.0000 0.1359 0.0011 -0.0000 46.2242 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.329738708 5.369590623 12.081903688 0.000000000 2 8.447415236 5.369590623 10.658482369 0.000000000 3 3.840860361 1.789863541 9.328545142 0.000000000 4 10.522486730 1.789863541 9.154234409 0.000000000 5 0.088926832 1.789863541 6.870399312 0.000000000 6 7.023482542 1.789863541 6.210883087 0.000000000 7 0.009583055 5.369590623 4.206410047 0.000000000 8 7.157537272 5.369590623 3.619583516 0.000000000 9 3.389095451 5.369590623 1.305456556 0.000000000 10 10.912103164 5.369590623 1.306814225 0.000000000 11 9.946413127 1.789863541 34.143419623 0.000000000 12 5.828736600 1.789863541 35.566840942 0.000000000 13 10.435291475 5.369590623 36.896778170 0.000000000 14 3.753665105 5.369590623 37.071088902 0.000000000 15 -0.087851213 5.369590623 39.353848417 0.000000000 16 7.252669294 5.369590623 40.014440224 0.000000000 17 -0.008507436 1.789863541 42.017837683 0.000000000 18 7.118614564 1.789863541 42.605739795 0.000000000 19 10.887056384 1.789863541 44.919866755 0.000000000 20 3.364048671 1.789863541 44.918509086 0.000000000 === Symmetrized internal coordinates === 1 0.303287878 0.750000000 0.261368828 2 0.591742356 0.750000000 0.230568293 3 0.269045379 0.250000000 0.201804382 4 0.737108060 0.250000000 0.198022511 5 0.006218318 0.250000000 0.148631789 6 0.492000037 0.250000000 0.134352731 7 0.000664457 0.750000000 0.091000060 8 0.501395085 0.750000000 0.078293199 9 0.237411347 0.750000000 0.028236289 10 0.764414327 0.750000000 0.028253397 11 0.696712122 0.250000000 0.738631172 12 0.408257644 0.250000000 0.769431707 13 0.730954621 0.750000000 0.798195618 14 0.262891940 0.750000000 0.801977489 15 -0.006218318 0.750000000 0.851368211 16 0.507999963 0.750000000 0.865647269 17 -0.000664457 0.250000000 0.908999940 18 0.498604915 0.250000000 0.921706801 19 0.762588653 0.250000000 0.971763711 20 0.235585673 0.250000000 0.971746603 === Lattice parameters === a ,b ,c = 14.27507626 7.15945416 46.22424774 Bohr alpha,beta,gamma = 90.00000000 89.99434969 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 3.5797 0.0000 1.0000 0.0000 0.5000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 3.5797 -0.0000 -1.0000 -0.0000 0.5000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 59 KNXP,KNYP,KNZP = 19 10 59 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 59 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5121 40891 40891 !pwBS kgp_reduced = 40891 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40891 !kgp = 40891 !kgp_reduced = 40891 !|| ista_kngp, iend_kngp = 1, 2045, mp_kngp = 2045, kngp = 40891 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 627 n_rGpv = 19 10 59 mmdim = 38 20 118 !pwBS: g_list size = 38 20 118 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 119391936 115138368 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 123240640 123255488 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 0.1100 0.3291 0.0680 0.2500 0.3750 0.5000 0.5000 2 0.1100 0.1097 0.0680 0.2500 0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5129 5129 6382 !# JJT(=sum(iba)) = 10209 MEAN GRV = 3.99995751 !# pwbs kg_gamma = 0 ! iba( 1) = 5080, nbase( 5080, 1) = 6382 ! iba( 2) = 5129, nbase( 5129, 2) = 5792 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2045, mp_kgpm = 2045, kgpm = 40891 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5080 <> !|| ik = 2 iba( 2) = 5129 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002021071036 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2021071036D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40891 newldg = 13545 Ewald sum = 0.216833792709D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.90800 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 15 m_ES_Vnonlocal_W 0.04000 8 3 4 11 betar_dot_Psi 0.03400 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03200 42 5 6 2 m_PP_vanderbilt_type 0.01700 2 6 7 26 m_Force_term_drv_of_flmt 0.01500 1 7 8 16 evolve_WFs_in_subspace 0.01300 2 8 9 4 m_PP_local_part 0.01000 1 9 10 12 energy_eigen_values 0.00900 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00600 4 12 13 23 m_CD_hardpart 0.00100 1 13 14 28 m_Force_term_Elocal_and_Epc 0.00100 1 14 15 30 m_CD_wd_chgq 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 3998 99 1 1 ---- TOTAL ENERGY FOR 3998 -TH ITER= -48.603620561605 edel = 0.300011D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.469328901975 HA= 221.407460555805 XC= -21.988218676394 LO= -533.917900201450 NL= 17.591916149550 EW= 216.833792708910 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 891, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 3998) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06200 23.85 6 1 2 17 decide_correction_vector 0.05400 20.77 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 16.54 54 3 4 20 prepare_Hloc_phi 0.04000 15.38 6 4 5 15 m_ES_Vnonlocal_W 0.03800 14.62 8 5 6 8 m_XC_cal_potential 0.02400 9.23 2 6 7 11 betar_dot_Psi 0.02200 8.46 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.77 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.23 6 9 10 22 m_CD_softpart 0.00700 2.69 1 10 Total cputime of ( 3998 )-th iteration 0.26000 / 866.746 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 3999 99 1 2 ---- TOTAL ENERGY FOR 3999 -TH ITER= -76.257767351113 edel = -0.276541D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.712438999734 HA= 309.494210174477 XC= -24.278578156113 LO= -631.769469607529 NL= 20.749838529408 EW= 216.833792708910 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 78, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4000 99 1 3 ---- TOTAL ENERGY FOR 4000 -TH ITER= -77.695557443538 edel = -0.143779D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.692550016085 HA= 311.237132474093 XC= -24.388384972543 LO= -632.671657296825 NL= 19.601009626741 EW= 216.833792708910 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4001 99 1 4 ---- TOTAL ENERGY FOR 4001 -TH ITER= -78.152192424337 edel = -0.456635D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.225837645467 HA= 307.833409503614 XC= -24.281136507577 LO= -628.643110855169 NL= 18.879015080416 EW= 216.833792708910 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4002 99 1 5 ---- TOTAL ENERGY FOR 4002 -TH ITER= -78.430640958163 edel = -0.278449D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.363936131024 HA= 302.882745549848 XC= -23.974278355264 LO= -622.196158273819 NL= 17.659321281138 EW= 216.833792708910 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4003 99 1 6 ---- TOTAL ENERGY FOR 4003 -TH ITER= -78.463292178506 edel = -0.326512D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.346968478694 HA= 302.057496209903 XC= -23.966346698865 LO= -621.338835916051 NL= 17.603633038902 EW= 216.833792708910 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4004 99 1 7 ---- TOTAL ENERGY FOR 4004 -TH ITER= -78.515023499002 edel = -0.517313D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.335602997945 HA= 300.169605068836 XC= -23.962380465540 LO= -619.390871583062 NL= 17.499227773909 EW= 216.833792708910 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4005 99 1 8 ---- TOTAL ENERGY FOR 4005 -TH ITER= -78.524873928952 edel = -0.985043D-02 : SOLVER = SUBMAT + PKOSUGI KI= 30.319587171056 HA= 299.736027442819 XC= -23.956031652780 LO= -618.938906448437 NL= 17.480656849479 EW= 216.833792708910 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4006 99 1 9 ---- TOTAL ENERGY FOR 4006 -TH ITER= -78.548584859242 edel = -0.237109D-01 : SOLVER = SUBMAT + RMM3 KI= 30.261292381779 HA= 298.556004988258 XC= -23.933530676520 LO= -617.738434596611 NL= 17.472290334942 EW= 216.833792708910 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 648, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 4006) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03200 20.00 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02700 16.88 36 2 3 11 betar_dot_Psi 0.02500 15.62 10 3 4 8 m_XC_cal_potential 0.02300 14.37 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.38 2 5 6 10 modified_gram_schmidt 0.01300 8.12 2 6 7 22 m_CD_softpart 0.00700 4.38 1 7 8 12 energy_eigen_values 0.00500 3.12 2 8 9 24 m_CD_convergence_check 0.00100 0.62 1 9 10 25 m_CD_mix_pulay 0.00100 0.62 1 10 Total cputime of ( 4006 )-th iteration 0.16000 / 868.727 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4007 99 1 10 ---- TOTAL ENERGY FOR 4007 -TH ITER= -78.574526636210 edel = -0.259418D-01 : SOLVER = SUBMAT + RMM3 KI= 30.173644364372 HA= 296.481648885849 XC= -23.900611075947 LO= -615.588497249815 NL= 17.425495730420 EW= 216.833792708910 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2366, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4008 99 1 11 ---- TOTAL ENERGY FOR 4008 -TH ITER= -78.599085470607 edel = -0.245588D-01 : SOLVER = SUBMAT + RMM3 KI= 30.119925033449 HA= 294.005686414647 XC= -23.881204924662 LO= -613.070854384125 NL= 17.393569681174 EW= 216.833792708910 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3743, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4009 99 1 12 ---- TOTAL ENERGY FOR 4009 -TH ITER= -78.601824211399 edel = -0.273874D-02 : SOLVER = SUBMAT + RMM3 KI= 30.104345443472 HA= 292.395568723747 XC= -23.875610430632 LO= -611.452709522683 NL= 17.392788865787 EW= 216.833792708910 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2728, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4010 99 1 13 ---- TOTAL ENERGY FOR 4010 -TH ITER= -78.602266495219 edel = -0.442284D-03 : SOLVER = SUBMAT + RMM3 KI= 30.118553870382 HA= 293.304553517718 XC= -23.879663556565 LO= -612.383833620587 NL= 17.404330584923 EW= 216.833792708910 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3062, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4011 99 1 14 ---- TOTAL ENERGY FOR 4011 -TH ITER= -78.600344199696 edel = 0.192230D-02 : SOLVER = SUBMAT + RMM3 KI= 30.124038347116 HA= 293.860283968712 XC= -23.880402428868 LO= -612.944705660768 NL= 17.406648865203 EW= 216.833792708910 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2718, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4012 99 1 15 ---- TOTAL ENERGY FOR 4012 -TH ITER= -78.603361334690 edel = -0.301713D-02 : SOLVER = SUBMAT + RMM3 KI= 30.099995449379 HA= 293.264605667064 XC= -23.871921477626 LO= -612.327016300815 NL= 17.397182618397 EW= 216.833792708910 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3123, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4013 99 1 16 ---- TOTAL ENERGY FOR 4013 -TH ITER= -78.603451119278 edel = -0.897846D-04 : SOLVER = SUBMAT + RMM3 KI= 30.081517810445 HA= 293.099419992351 XC= -23.864638117316 LO= -612.139068701036 NL= 17.385525187368 EW= 216.833792708910 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 520, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4014 99 1 17 ---- TOTAL ENERGY FOR 4014 -TH ITER= -78.603989312216 edel = -0.538193D-03 : SOLVER = SUBMAT + RMM3 KI= 30.073742096413 HA= 292.891373859062 XC= -23.862136357724 LO= -611.923499423631 NL= 17.382737804755 EW= 216.833792708910 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4015 99 1 18 ---- TOTAL ENERGY FOR 4015 -TH ITER= -78.604506395167 edel = -0.517083D-03 : SOLVER = SUBMAT + RMM3 KI= 30.065401044130 HA= 292.575959462996 XC= -23.858979891837 LO= -611.598242321718 NL= 17.377562602352 EW= 216.833792708910 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4016 99 1 19 ---- TOTAL ENERGY FOR 4016 -TH ITER= -78.604646295423 edel = -0.139900D-03 : SOLVER = SUBMAT + RMM3 KI= 30.068961702757 HA= 292.450388426833 XC= -23.860439050677 LO= -611.478048323336 NL= 17.380698240089 EW= 216.833792708910 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4017 99 1 20 ---- TOTAL ENERGY FOR 4017 -TH ITER= -78.604653497242 edel = -0.720182D-05 : SOLVER = SUBMAT + RMM3 KI= 30.064009187306 HA= 292.272043299887 XC= -23.858460899709 LO= -611.293469016877 NL= 17.377431223241 EW= 216.833792708910 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4018 99 1 21 ---- TOTAL ENERGY FOR 4018 -TH ITER= -78.604662844266 edel = -0.934702D-05 : SOLVER = SUBMAT + RMM3 KI= 30.064558419181 HA= 292.289017886315 XC= -23.858710262973 LO= -611.311329913676 NL= 17.378008317978 EW= 216.833792708910 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4019 99 1 22 ---- TOTAL ENERGY FOR 4019 -TH ITER= -78.604671765276 edel = -0.892101D-05 : SOLVER = SUBMAT + RMM3 KI= 30.063765153104 HA= 292.303831327841 XC= -23.858350786616 LO= -611.325240065816 NL= 17.377529897300 EW= 216.833792708910 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4020 99 1 23 ---- TOTAL ENERGY FOR 4020 -TH ITER= -78.604673121072 edel = -0.135580D-05 : SOLVER = SUBMAT + RMM3 KI= 30.063909441985 HA= 292.307788171422 XC= -23.858421456353 LO= -611.329444460601 NL= 17.377702473565 EW= 216.833792708910 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4021 99 1 24 ---- TOTAL ENERGY FOR 4021 -TH ITER= -78.604676884722 edel = -0.376365D-05 : SOLVER = SUBMAT + RMM3 KI= 30.064269819580 HA= 292.337187134447 XC= -23.858557679929 LO= -611.359266634294 NL= 17.377897766562 EW= 216.833792708910 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4022 99 1 25 ---- TOTAL ENERGY FOR 4022 -TH ITER= -78.604677443178 edel = -0.558456D-06 : SOLVER = SUBMAT + RMM3 KI= 30.064382256381 HA= 292.359948300420 XC= -23.858591402022 LO= -611.382117790019 NL= 17.377908483152 EW= 216.833792708910 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 4022) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 20.50 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02500 15.53 36 2 3 11 betar_dot_Psi 0.02400 14.91 10 3 4 8 m_XC_cal_potential 0.02300 14.29 2 4 5 16 evolve_WFs_in_subspace 0.01600 9.94 2 5 6 10 modified_gram_schmidt 0.01300 8.07 2 6 7 22 m_CD_softpart 0.00700 4.35 1 7 8 12 energy_eigen_values 0.00500 3.11 2 8 9 25 m_CD_mix_pulay 0.00200 1.24 1 9 10 23 m_CD_hardpart 0.00100 0.62 1 10 Total cputime of ( 4022 )-th iteration 0.16100 / 871.307 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4023 99 1 26 ---- TOTAL ENERGY FOR 4023 -TH ITER= -78.604677550477 edel = -0.107299D-06 : SOLVER = SUBMAT + RMM3 KI= 30.064291611591 HA= 292.361672922190 XC= -23.858551289055 LO= -611.383730538222 NL= 17.377847034109 EW= 216.833792708910 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4024 99 1 27 ---- TOTAL ENERGY FOR 4024 -TH ITER= -78.604677721632 edel = -0.171155D-06 : SOLVER = SUBMAT + RMM3 KI= 30.064237222145 HA= 292.358254220054 XC= -23.858529259871 LO= -611.380260813977 NL= 17.377828201106 EW= 216.833792708910 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4025 99 1 28 ---- TOTAL ENERGY FOR 4025 -TH ITER= -78.604677838505 edel = -0.116872D-06 : SOLVER = SUBMAT + RMM3 KI= 30.064177353822 HA= 292.354166913346 XC= -23.858505927546 LO= -611.376104014382 NL= 17.377795127344 EW= 216.833792708910 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4026 99 1 29 ---- TOTAL ENERGY FOR 4026 -TH ITER= -78.604677881078 edel = -0.425732D-07 : SOLVER = SUBMAT + RMM3 KI= 30.064160082224 HA= 292.351594453678 XC= -23.858498932570 LO= -611.373522911912 NL= 17.377796718592 EW= 216.833792708910 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4027 99 1 30 ---- TOTAL ENERGY FOR 4027 -TH ITER= -78.604677896808 edel = -0.157300D-07 : SOLVER = SUBMAT + RMM3 KI= 30.064165651515 HA= 292.350163191481 XC= -23.858500476022 LO= -611.372101558840 NL= 17.377802586148 EW= 216.833792708910 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4028 99 1 31 ---- TOTAL ENERGY FOR 4028 -TH ITER= -78.604677907429 edel = -0.106210D-07 : SOLVER = SUBMAT + RMM3 KI= 30.064154811680 HA= 292.349447802927 XC= -23.858496069698 LO= -611.371373894357 NL= 17.377796733108 EW= 216.833792708910 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4029 99 1 32 ---- TOTAL ENERGY FOR 4029 -TH ITER= -78.604677906906 edel = 0.522505D-09 : SOLVER = SUBMAT + RMM3 KI= 30.064157416044 HA= 292.350277584003 XC= -23.858497319484 LO= -611.372204118624 NL= 17.377795822245 EW= 216.833792708910 PC= 0.000000000000 EN= 0.000000000000 edeltb = 0.5225D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.993311139146D-03 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 4029 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.329739 5.369591 12.081904 -0.000267 0.000000 0.000957 0.000993 !forc 2 11 9.946413 1.789864 34.143420 0.000267 0.000000 -0.000957 0.000993 !forc 3 2 8.447415 5.369591 10.658482 -0.000308 0.000000 0.000703 0.000768 !forc 4 12 5.828737 1.789864 35.566841 0.000308 0.000000 -0.000703 0.000768 !forc 5 3 3.840860 1.789864 9.328545 -0.000160 0.000000 0.000681 0.000700 !forc 6 13 10.435291 5.369591 36.896778 0.000160 0.000000 -0.000681 0.000700 !forc 7 4 10.522487 1.789864 9.154234 -0.000163 0.000000 0.000587 0.000609 !forc 8 14 3.753665 5.369591 37.071089 0.000163 0.000000 -0.000587 0.000609 !forc 9 5 0.088927 1.789864 6.870399 -0.000060 0.000000 0.000515 0.000519 !forc 10 15 -0.087851 5.369591 39.353848 0.000060 0.000000 -0.000515 0.000519 STRESS TENSOR KI 0.0042067424 0.0000000000 0.0000051146 0.0000000000 0.0042428103 0.0000000000 0.0000051146 0.0000000000 0.0042781738 STRESS TENSOR G1 -0.0004176728 -0.0000000000 -0.0000044480 -0.0000000000 -0.0004160553 -0.0000000000 -0.0000044480 -0.0000000000 -0.0004271860 STRESS TENSOR G2 0.0002960664 0.0000000000 0.0000029566 0.0000000000 0.0002960053 0.0000000000 0.0000029566 0.0000000000 0.0003017563 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014256471 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014256471 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014256471 STRESS TENSOR XC -0.0015472535 -0.0000000000 -0.0000014914 -0.0000000000 -0.0015456970 -0.0000000000 -0.0000014914 -0.0000000000 -0.0015510768 STRESS TENSOR LO -0.1249581232 -0.0000000000 0.0006986556 -0.0000000000 -0.1269502785 -0.0000000000 0.0006986556 -0.0000000000 0.1205992770 STRESS TENSOR HA 0.0603611519 0.0000000000 -0.0001693470 0.0000000000 0.0611896980 0.0000000000 -0.0001693470 0.0000000000 -0.0596674009 STRESS TENSOR NL 0.0051567946 0.0000000000 -0.0000536373 0.0000000000 0.0051639590 0.0000000000 -0.0000536373 0.0000000000 0.0051304798 STRESS TENSOR EW 0.0567759271 0.0000000000 -0.0004835968 0.0000000000 0.0579156981 0.0000000000 -0.0004835968 0.0000000000 -0.0687930962 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000047607 0.0000000000 -0.0000043023 0.0000000000 0.0000161899 -0.0000000000 -0.0000043023 -0.0000000000 -0.0000036434 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000047607 0.0000000000 -0.0000043023 0.0000000000 0.0000161899 -0.0000000000 -0.0000043023 -0.0000000000 -0.0000036434 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.32973871 5.36959062 12.08190369 0.3032879 0.7500000 0.2613688 !ion 2 8.44741524 5.36959062 10.65848237 0.5917424 0.7500000 0.2305683 !ion 3 3.84086036 1.78986354 9.32854514 0.2690454 0.2500000 0.2018044 !ion 4 10.52248673 1.78986354 9.15423441 0.7371081 0.2500000 0.1980225 !ion 5 0.08892683 1.78986354 6.87039931 0.0062183 0.2500000 0.1486318 !ion 6 7.02348254 1.78986354 6.21088309 0.4920000 0.2500000 0.1343527 !ion 7 0.00958306 5.36959062 4.20641005 0.0006645 0.7500000 0.0910001 !ion 8 7.15753727 5.36959062 3.61958352 0.5013951 0.7500000 0.0782932 !ion 9 3.38909545 5.36959062 1.30545656 0.2374113 0.7500000 0.0282363 !ion 10 10.91210316 5.36959062 1.30681423 0.7644143 0.7500000 0.0282534 !ion 11 9.94641313 1.78986354 34.14341962 0.6967121 0.2500000 0.7386312 !ion 12 5.82873660 1.78986354 35.56684094 0.4082576 0.2500000 0.7694317 !ion 13 10.43529147 5.36959062 36.89677817 0.7309546 0.7500000 0.7981956 !ion 14 3.75366511 5.36959062 37.07108890 0.2628919 0.7500000 0.8019775 !ion 15 -0.08785121 5.36959062 39.35384842 -0.0062183 0.7500000 0.8513682 !ion 16 7.25266929 5.36959062 40.01444022 0.5080000 0.7500000 0.8656473 !ion 17 -0.00850744 1.78986354 42.01783768 -0.0006645 0.2500000 0.9089999 !ion 18 7.11861456 1.78986354 42.60573980 0.4986049 0.2500000 0.9217068 !ion 19 10.88705638 1.78986354 44.91986676 0.7625887 0.2500000 0.9717637 !ion 20 3.36404867 1.78986354 44.91850909 0.2355857 0.2500000 0.9717466 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.06203576 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.004769 0.015746 0.022613 0.069942 0.081196 0.097852 ik = 2 0.028619 0.041671 0.048297 0.098537 0.100167 0.130347 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07700 3 1 2 15 m_ES_Vnonlocal_W 0.03200 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 36 3 4 11 betar_dot_Psi 0.02400 10 4 5 26 m_Force_term_drv_of_flmt 0.01700 1 5 6 16 evolve_WFs_in_subspace 0.01500 2 6 7 10 modified_gram_schmidt 0.01400 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00500 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 23 m_CD_hardpart 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303288 0.750000 0.261369 4.3297 5.3696 12.0819 1 1 1 !** 2 0.591742 0.750000 0.230568 8.4474 5.3696 10.6585 1 1 1 !** 3 0.269045 0.250000 0.201804 3.8409 1.7899 9.3285 1 1 1 !** 4 0.737108 0.250000 0.198023 10.5225 1.7899 9.1542 1 1 1 !** 5 0.006218 0.250000 0.148632 0.0889 1.7899 6.8704 1 1 1 !** 6 0.492000 0.250000 0.134353 7.0235 1.7899 6.2109 1 1 1 !** 7 0.000664 0.750000 0.091000 0.0096 5.3696 4.2064 1 1 1 !** 8 0.501395 0.750000 0.078293 7.1575 5.3696 3.6196 1 1 1 !** 9 0.237411 0.750000 0.028236 3.3891 5.3696 1.3055 1 1 1 !** 10 0.764414 0.750000 0.028253 10.9121 5.3696 1.3068 1 1 1 !** 11 0.696712 0.250000 0.738631 9.9464 1.7899 34.1434 1 1 1 !** 12 0.408258 0.250000 0.769432 5.8287 1.7899 35.5668 1 1 1 !** 13 0.730955 0.750000 0.798196 10.4353 5.3696 36.8968 1 1 1 !** 14 0.262892 0.750000 0.801977 3.7537 5.3696 37.0711 1 1 1 !** 15 -0.006218 0.750000 0.851368 -0.0879 5.3696 39.3538 1 1 1 !** 16 0.508000 0.750000 0.865647 7.2527 5.3696 40.0144 1 1 1 !** 17 -0.000664 0.250000 0.909000 -0.0085 1.7899 42.0178 1 1 1 !** 18 0.498605 0.250000 0.921707 7.1186 1.7899 42.6057 1 1 1 !** 19 0.762589 0.250000 0.971764 10.8871 1.7899 44.9199 1 1 1 !** 20 0.235586 0.250000 0.971747 3.3640 1.7899 44.9185 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2750762160 -0.0000000000 0.0010755821 b_vector -0.0000000000 7.1594541646 -0.0000000000 c_vector 0.0010756194 0.0000000000 46.2242477294 -- stress tensor obtained from iteration_unit_cell 99 -- -0.0000047607 0.0000000000 -0.0000043023 0.0000000000 0.0000161899 -0.0000000000 -0.0000043023 -0.0000000000 -0.0000036434 -- current cps and pos -- 4.3297387084 5.3695906235 12.0819036882 0.3032878781 0.7500000000 0.2613688285 8.4474152359 5.3695906235 10.6584823693 0.5917423560 0.7500000000 0.2305682932 3.8408603606 1.7898635412 9.3285451419 0.2690453794 0.2500000000 0.2018043823 10.5224867302 1.7898635412 9.1542344091 0.7371080598 0.2500000000 0.1980225107 0.0889268323 1.7898635412 6.8703993123 0.0062183178 0.2500000000 0.1486317888 7.0234825416 1.7898635412 6.2108830872 0.4920000372 0.2500000000 0.1343527306 0.0095830550 5.3695906235 4.2064100469 0.0006644569 0.7500000000 0.0910000603 7.1575372717 5.3695906235 3.6195835163 0.5013950854 0.7500000000 0.0782931990 3.3890954515 5.3695906235 1.3054565561 0.2374113475 0.7500000000 0.0282362886 10.9121031640 5.3695906235 1.3068142251 0.7644143267 0.7500000000 0.0282533973 9.9464131271 1.7898635412 34.1434196233 0.6967121219 0.2500000000 0.7386311715 5.8287365995 1.7898635412 35.5668409422 0.4082576440 0.2500000000 0.7694317068 10.4352914748 5.3695906235 36.8967781696 0.7309546206 0.7500000000 0.7981956177 3.7536651053 5.3695906235 37.0710889023 0.2628919402 0.7500000000 0.8019774893 -0.0878512128 5.3695906235 39.3538484171 -0.0062183178 0.7500000000 0.8513682112 7.2526692938 5.3695906235 40.0144402243 0.5079999628 0.7500000000 0.8656472694 -0.0085074356 1.7898635412 42.0178376825 -0.0006644569 0.2500000000 0.9089999397 7.1186145637 1.7898635412 42.6057397952 0.4986049146 0.2500000000 0.9217068010 10.8870563840 1.7898635412 44.9198667554 0.7625886525 0.2500000000 0.9717637114 3.3640486715 1.7898635412 44.9185090863 0.2355856733 0.2500000000 0.9717466027 -- max. stress : 0.0000161899 -- -- force acting on the unit cell -- a_vector -0.0000679640 -0.0000000000 -0.0000614195 b_vector 0.0000000000 0.0001159111 0.0000000000 c_vector -0.0001988755 0.0000000000 -0.0001684158 !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0005214332 -0.0000000000 0.0006252660 b_vector -0.0000000000 -0.0005164511 0.0000000000 c_vector 0.0020301653 0.0000000000 -0.0074321745 max: 0.0074321745 -- new lattice -- a_vector 14.2755976492 -0.0000000000 0.0017008480 b_vector -0.0000000000 7.1589377135 -0.0000000000 c_vector 0.0031057847 0.0000000000 46.2168155549 -- new cps and pos -- 4.3304274747 5.3692032852 12.0801507850 0.3032878781 0.7500000000 0.2613688285 8.4481918817 5.3692032852 10.6571387419 0.5917423560 0.7500000000 0.2305682932 3.8414103460 1.7897344284 9.3272135215 0.2690453794 0.2500000000 0.2018043823 10.5232731012 1.7897344284 9.1532235599 0.7371080598 0.2500000000 0.1980225107 0.0892318218 1.7897344284 6.8692985430 0.0062183178 0.2500000000 0.1486317888 7.0240118450 1.7897344284 6.2101921851 0.4920000372 0.2500000000 0.1343527306 0.0097681466 5.3692032852 4.2057341340 0.0006644569 0.7500000000 0.0910000603 7.1579576639 5.3692032852 3.6193151329 0.5013950854 0.7500000000 0.0782931990 3.3892765699 5.3692032852 1.3053951443 0.2374113475 0.7500000000 0.0282362886 10.9125591140 5.3692032852 1.3070822032 0.7644143267 0.7500000000 0.0282533973 9.9482759593 1.7897344284 34.1383656179 0.6967121219 0.2500000000 0.7386311715 5.8305115522 1.7897344284 35.5613776611 0.4082576440 0.2500000000 0.7694317068 10.4372930879 5.3692032852 36.8913028815 0.7309546206 0.7500000000 0.7981956177 3.7554303327 5.3692032852 37.0652928431 0.2628919402 0.7500000000 0.8019774893 -0.0861260371 5.3692032852 39.3475170119 -0.0062183178 0.7500000000 0.8513682112 7.2546915889 5.3692032852 40.0083242178 0.5079999628 0.7500000000 0.8656472694 -0.0066623619 1.7897344284 42.0110814209 -0.0006644569 0.2500000000 0.9089999397 7.1207457700 1.7897344284 42.5992012701 0.4986049146 0.2500000000 0.9217068010 10.8894268640 1.7897344284 44.9131212586 0.7625886525 0.2500000000 0.9717637114 3.3661443199 1.7897344284 44.9114341997 0.2355856733 0.2500000000 0.9717466027 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4401 0.0000 -0.0000 14.2756 -0.0000 0.0031 0.0000 0.8777 0.0000 -0.0000 7.1589 0.0000 -0.0000 -0.0000 0.1360 0.0017 -0.0000 46.2168 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.27560 a2= 7.15894 a3= 46.21682 a.u. a = 90.00000 b = 89.98932 g = 90.00000 deg. axis angle 19.06485 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4401 0.0000 -0.0000 14.2756 -0.0000 0.0031 0.0000 0.8777 0.0000 -0.0000 7.1589 0.0000 -0.0000 -0.0000 0.1360 0.0017 -0.0000 46.2168 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.330427475 5.369203285 12.080150785 0.000000000 2 8.448191882 5.369203285 10.657138742 0.000000000 3 3.841410346 1.789734428 9.327213521 0.000000000 4 10.523273101 1.789734428 9.153223560 0.000000000 5 0.089231822 1.789734428 6.869298543 0.000000000 6 7.024011845 1.789734428 6.210192185 0.000000000 7 0.009768147 5.369203285 4.205734134 0.000000000 8 7.157957664 5.369203285 3.619315133 0.000000000 9 3.389276570 5.369203285 1.305395144 0.000000000 10 10.912559114 5.369203285 1.307082203 0.000000000 11 9.948275959 1.789734428 34.138365618 0.000000000 12 5.830511552 1.789734428 35.561377661 0.000000000 13 10.437293088 5.369203285 36.891302881 0.000000000 14 3.755430333 5.369203285 37.065292843 0.000000000 15 -0.086126037 5.369203285 39.347517012 0.000000000 16 7.254691589 5.369203285 40.008324218 0.000000000 17 -0.006662362 1.789734428 42.011081421 0.000000000 18 7.120745770 1.789734428 42.599201270 0.000000000 19 10.889426864 1.789734428 44.913121259 0.000000000 20 3.366144320 1.789734428 44.911434200 0.000000000 === Symmetrized internal coordinates === 1 0.303287878 0.750000000 0.261368828 2 0.591742356 0.750000000 0.230568293 3 0.269045379 0.250000000 0.201804382 4 0.737108060 0.250000000 0.198022511 5 0.006218318 0.250000000 0.148631789 6 0.492000037 0.250000000 0.134352731 7 0.000664457 0.750000000 0.091000060 8 0.501395085 0.750000000 0.078293199 9 0.237411347 0.750000000 0.028236289 10 0.764414327 0.750000000 0.028253397 11 0.696712122 0.250000000 0.738631172 12 0.408257644 0.250000000 0.769431707 13 0.730954621 0.750000000 0.798195618 14 0.262891940 0.750000000 0.801977489 15 -0.006218318 0.750000000 0.851368211 16 0.507999963 0.750000000 0.865647269 17 -0.000664457 0.250000000 0.908999940 18 0.498604915 0.250000000 0.921706801 19 0.762588653 0.250000000 0.971763711 20 0.235585673 0.250000000 0.971746603 === Lattice parameters === a ,b ,c = 14.27559775 7.15893771 46.21681566 Bohr alpha,beta,gamma = 90.00000000 89.98932327 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 3.5795 0.0000 1.0000 0.0000 0.5000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 3.5795 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 59 KNXP,KNYP,KNZP = 19 10 59 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 59 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5121 40895 40895 !pwBS kgp_reduced = 40895 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40895 !kgp = 40895 !kgp_reduced = 40895 !|| ista_kngp, iend_kngp = 1, 2045, mp_kngp = 2045, kngp = 40895 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 627 n_rGpv = 19 10 59 mmdim = 38 20 118 !pwBS: g_list size = 38 20 118 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 123276096 117436480 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 123304832 123304960 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 0.1100 0.3291 0.0680 0.2500 0.3750 0.5000 0.5000 2 0.1100 0.1097 0.0680 0.2500 0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5127 5127 6382 !# JJT(=sum(iba)) = 10206 MEAN GRV = 3.99989375 !# pwbs kg_gamma = 0 ! iba( 1) = 5079, nbase( 5079, 1) = 6382 ! iba( 2) = 5127, nbase( 5127, 2) = 5784 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2045, mp_kgpm = 2045, kgpm = 40895 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5079 <> !|| ik = 2 iba( 2) = 5127 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002021468045 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2021468045D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40895 newldg = 13537 Ewald sum = 0.216791676754D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.90200 1 1 2 8 m_XC_cal_potential 0.09000 4 2 3 13 m_ES_WF_in_Rspace(1) 0.03300 42 3 4 15 m_ES_Vnonlocal_W 0.03200 8 4 5 11 betar_dot_Psi 0.03000 12 5 6 2 m_PP_vanderbilt_type 0.01700 2 6 7 26 m_Force_term_drv_of_flmt 0.01700 1 7 8 10 modified_gram_schmidt 0.01600 4 8 9 16 evolve_WFs_in_subspace 0.01500 2 9 10 4 m_PP_local_part 0.01100 1 10 11 12 energy_eigen_values 0.01000 4 11 12 22 m_CD_softpart 0.00700 1 12 13 23 m_CD_hardpart 0.00100 1 13 14 25 m_CD_mix_pulay 0.00100 1 14 15 1 m_IS_symm_check_of_pos 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 4030 100 1 1 ---- TOTAL ENERGY FOR 4030 -TH ITER= -47.759192590019 edel = 0.308455D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.126473407128 HA= 216.431197159124 XC= -21.920948836865 LO= -527.900348940403 NL= 17.712831892263 EW= 216.791676754470 PC= 0.000000000000 EN= -0.000074025736 PHYSICALLY CORRECT ENERGY = -47.759155577151 ### Warning(4202): Number of <> = 1220, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 4030) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05900 22.69 6 1 2 17 decide_correction_vector 0.05500 21.15 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04500 17.31 54 3 4 15 m_ES_Vnonlocal_W 0.04100 15.77 8 4 5 20 prepare_Hloc_phi 0.04000 15.38 6 5 6 11 betar_dot_Psi 0.03100 11.92 10 6 7 8 m_XC_cal_potential 0.02300 8.85 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.38 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.69 6 9 10 22 m_CD_softpart 0.00700 2.69 1 10 Total cputime of ( 4030 )-th iteration 0.26000 / 873.815 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4031 100 1 2 ---- TOTAL ENERGY FOR 4031 -TH ITER= -75.797222775819 edel = -0.280380D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.767539870340 HA= 314.416863197605 XC= -24.237009924724 LO= -636.311896884858 NL= 20.775604211349 EW= 216.791676754470 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 187, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4032 100 1 3 ---- TOTAL ENERGY FOR 4032 -TH ITER= -77.658878921044 edel = -0.186166D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.674104047622 HA= 311.548874734864 XC= -24.370819654600 LO= -632.953416764008 NL= 19.650701960609 EW= 216.791676754470 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 7, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4033 100 1 4 ---- TOTAL ENERGY FOR 4033 -TH ITER= -78.168633031844 edel = -0.509754D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.233682711586 HA= 307.144273697830 XC= -24.279254082708 LO= -627.981381674669 NL= 18.922369561647 EW= 216.791676754470 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4034 100 1 5 ---- TOTAL ENERGY FOR 4034 -TH ITER= -78.423689008248 edel = -0.255056D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.366378848769 HA= 302.955030595057 XC= -23.973961603341 LO= -622.218266734229 NL= 17.655453131026 EW= 216.791676754470 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4035 100 1 6 ---- TOTAL ENERGY FOR 4035 -TH ITER= -78.459712514101 edel = -0.360235D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.339463139710 HA= 302.102352430807 XC= -23.963600924830 LO= -621.320678006335 NL= 17.591074092077 EW= 216.791676754470 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4036 100 1 7 ---- TOTAL ENERGY FOR 4036 -TH ITER= -78.518704571100 edel = -0.589921D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.349113817925 HA= 299.967211169796 XC= -23.967514439798 LO= -619.181125057845 NL= 17.521933184352 EW= 216.791676754470 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4037 100 1 8 ---- TOTAL ENERGY FOR 4037 -TH ITER= -78.535353873993 edel = -0.166493D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.299123496116 HA= 299.217014691797 XC= -23.949075691295 LO= -618.362563855331 NL= 17.468470730249 EW= 216.791676754470 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 71, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4038 100 1 9 ---- TOTAL ENERGY FOR 4038 -TH ITER= -78.577784559126 edel = -0.424307D-01 : SOLVER = SUBMAT + RMM3 KI= 30.189633604440 HA= 296.472166536336 XC= -23.907626816751 LO= -615.545875163336 NL= 17.422240525716 EW= 216.791676754470 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1262, (node 0) = 0 << CPU Time Consumption -- TOP 8 Subroutines ( 4038) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.79 8 1 2 11 betar_dot_Psi 0.03200 20.13 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 17.61 36 3 4 8 m_XC_cal_potential 0.02300 14.47 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.18 2 5 6 22 m_CD_softpart 0.00700 4.40 1 6 7 12 energy_eigen_values 0.00500 3.14 2 7 8 10 modified_gram_schmidt 0.00200 1.26 2 8 Total cputime of ( 4038 )-th iteration 0.15900 / 875.798 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4039 100 1 10 ---- TOTAL ENERGY FOR 4039 -TH ITER= -78.590824733304 edel = -0.130402D-01 : SOLVER = SUBMAT + RMM3 KI= 30.137010786819 HA= 294.968901423576 XC= -23.888567681512 LO= -613.998692966126 NL= 17.398846949469 EW= 216.791676754470 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 377, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4040 100 1 11 ---- TOTAL ENERGY FOR 4040 -TH ITER= -78.592424719208 edel = -0.159999D-02 : SOLVER = SUBMAT + RMM3 KI= 30.157159900436 HA= 295.162938951423 XC= -23.895652190645 LO= -614.222611319726 NL= 17.414063184835 EW= 216.791676754470 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2949, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4041 100 1 12 ---- TOTAL ENERGY FOR 4041 -TH ITER= -78.595032111135 edel = -0.260739D-02 : SOLVER = SUBMAT + RMM3 KI= 30.162640941506 HA= 294.305580120078 XC= -23.896697961222 LO= -613.381530775728 NL= 17.423298809760 EW= 216.791676754470 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3794, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4042 100 1 13 ---- TOTAL ENERGY FOR 4042 -TH ITER= -78.602706954082 edel = -0.767484D-02 : SOLVER = SUBMAT + RMM3 KI= 30.119853375389 HA= 293.054291080328 XC= -23.879758664666 LO= -612.095971746914 NL= 17.407202247311 EW= 216.791676754470 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4412, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4043 100 1 14 ---- TOTAL ENERGY FOR 4043 -TH ITER= -78.603562301301 edel = -0.855347D-03 : SOLVER = SUBMAT + RMM3 KI= 30.085710433671 HA= 292.178511784400 XC= -23.865285608487 LO= -611.185729662378 NL= 17.391553997024 EW= 216.791676754470 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3303, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4044 100 1 15 ---- TOTAL ENERGY FOR 4044 -TH ITER= -78.604313718118 edel = -0.751417D-03 : SOLVER = SUBMAT + RMM3 KI= 30.079776405636 HA= 292.544143770017 XC= -23.864237122139 LO= -611.532645639290 NL= 17.376972113188 EW= 216.791676754470 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2492, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4045 100 1 16 ---- TOTAL ENERGY FOR 4045 -TH ITER= -78.604398189691 edel = -0.844716D-04 : SOLVER = SUBMAT + RMM3 KI= 30.072666745797 HA= 292.587580804845 XC= -23.861819142246 LO= -611.570528978583 NL= 17.376025626027 EW= 216.791676754470 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4046 100 1 17 ---- TOTAL ENERGY FOR 4046 -TH ITER= -78.604508921052 edel = -0.110731D-03 : SOLVER = SUBMAT + RMM3 KI= 30.072485188337 HA= 292.569598117459 XC= -23.862110617121 LO= -611.555659394627 NL= 17.379501030432 EW= 216.791676754470 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4047 100 1 18 ---- TOTAL ENERGY FOR 4047 -TH ITER= -78.604590928822 edel = -0.820078D-04 : SOLVER = SUBMAT + RMM3 KI= 30.068053114106 HA= 292.443907622515 XC= -23.860319135289 LO= -611.426189200287 NL= 17.378279915663 EW= 216.791676754470 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4048 100 1 19 ---- TOTAL ENERGY FOR 4048 -TH ITER= -78.604619663183 edel = -0.287344D-04 : SOLVER = SUBMAT + RMM3 KI= 30.067509605306 HA= 292.393126415418 XC= -23.859944232832 LO= -611.375624597595 NL= 17.378636392050 EW= 216.791676754470 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4049 100 1 20 ---- TOTAL ENERGY FOR 4049 -TH ITER= -78.604631907612 edel = -0.122444D-04 : SOLVER = SUBMAT + RMM3 KI= 30.065425857240 HA= 292.285463743665 XC= -23.859027863964 LO= -611.265957744401 NL= 17.377787345378 EW= 216.791676754470 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4050 100 1 21 ---- TOTAL ENERGY FOR 4050 -TH ITER= -78.604633891946 edel = -0.198433D-05 : SOLVER = SUBMAT + RMM3 KI= 30.066111112365 HA= 292.282025576931 XC= -23.859342812308 LO= -611.263433651027 NL= 17.378329127623 EW= 216.791676754470 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4051 100 1 22 ---- TOTAL ENERGY FOR 4051 -TH ITER= -78.604635295352 edel = -0.140341D-05 : SOLVER = SUBMAT + RMM3 KI= 30.066292235545 HA= 292.286285134369 XC= -23.859397809725 LO= -611.267944405815 NL= 17.378452795804 EW= 216.791676754470 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4052 100 1 23 ---- TOTAL ENERGY FOR 4052 -TH ITER= -78.604636369996 edel = -0.107464D-05 : SOLVER = SUBMAT + RMM3 KI= 30.066428750666 HA= 292.295706033902 XC= -23.859458071795 LO= -611.277553132214 NL= 17.378563294977 EW= 216.791676754470 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4053 100 1 24 ---- TOTAL ENERGY FOR 4053 -TH ITER= -78.604637013077 edel = -0.643081D-06 : SOLVER = SUBMAT + RMM3 KI= 30.066611719022 HA= 292.310546067331 XC= -23.859527613391 LO= -611.292586182912 NL= 17.378642242405 EW= 216.791676754470 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4054 100 1 25 ---- TOTAL ENERGY FOR 4054 -TH ITER= -78.604637170144 edel = -0.157067D-06 : SOLVER = SUBMAT + RMM3 KI= 30.066537340606 HA= 292.312951273504 XC= -23.859494247842 LO= -611.294874314303 NL= 17.378566023422 EW= 216.791676754470 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4055 100 1 26 ---- TOTAL ENERGY FOR 4055 -TH ITER= -78.604637184102 edel = -0.139583D-07 : SOLVER = SUBMAT + RMM3 KI= 30.066577926653 HA= 292.315957882481 XC= -23.859509586956 LO= -611.297937404606 NL= 17.378597243856 EW= 216.791676754470 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4056 100 1 27 ---- TOTAL ENERGY FOR 4056 -TH ITER= -78.604637272516 edel = -0.884135D-07 : SOLVER = SUBMAT + RMM3 KI= 30.066508159810 HA= 292.312201477340 XC= -23.859482410900 LO= -611.294103994694 NL= 17.378562741458 EW= 216.791676754470 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4057 100 1 28 ---- TOTAL ENERGY FOR 4057 -TH ITER= -78.604637296328 edel = -0.238125D-07 : SOLVER = SUBMAT + RMM3 KI= 30.066476967411 HA= 292.310133481604 XC= -23.859470452068 LO= -611.292007154973 NL= 17.378553107229 EW= 216.791676754470 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4058 100 1 29 ---- TOTAL ENERGY FOR 4058 -TH ITER= -78.604637311197 edel = -0.148689D-07 : SOLVER = SUBMAT + RMM3 KI= 30.066482973134 HA= 292.310490087861 XC= -23.859471767368 LO= -611.292372888568 NL= 17.378557529274 EW= 216.791676754470 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4059 100 1 30 ---- TOTAL ENERGY FOR 4059 -TH ITER= -78.604637315985 edel = -0.478842D-08 : SOLVER = SUBMAT + RMM3 KI= 30.066480793931 HA= 292.310019136360 XC= -23.859471094837 LO= -611.291898933840 NL= 17.378556027931 EW= 216.791676754470 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4060 100 1 31 ---- TOTAL ENERGY FOR 4060 -TH ITER= -78.604637320237 edel = -0.425133D-08 : SOLVER = SUBMAT + RMM3 KI= 30.066476283773 HA= 292.310056446083 XC= -23.859469421401 LO= -611.291928962654 NL= 17.378551579493 EW= 216.791676754470 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4061 100 1 32 ---- TOTAL ENERGY FOR 4061 -TH ITER= -78.604637321823 edel = -0.158626D-08 : SOLVER = SUBMAT + RMM3 KI= 30.066474749808 HA= 292.310215539499 XC= -23.859468985947 LO= -611.292086561246 NL= 17.378551181593 EW= 216.791676754470 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1586D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 4061 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.330427 5.369203 12.080151 -0.000265 0.000000 0.000999 0.001034 !forc 2 11 9.948276 1.789734 34.138366 0.000265 0.000000 -0.000999 0.001034 !forc 3 2 8.448192 5.369203 10.657139 -0.000328 0.000000 0.000726 0.000797 !forc 4 12 5.830512 1.789734 35.561378 0.000328 0.000000 -0.000726 0.000797 !forc 5 3 3.841410 1.789734 9.327214 -0.000190 0.000000 0.000690 0.000716 !forc 6 13 10.437293 5.369203 36.891303 0.000190 0.000000 -0.000690 0.000716 !forc 7 4 10.523273 1.789734 9.153224 -0.000153 0.000000 0.000601 0.000620 !forc 8 14 3.755430 5.369203 37.065293 0.000153 0.000000 -0.000601 0.000620 !forc 9 5 0.089232 1.789734 6.869299 -0.000045 0.000000 0.000546 0.000548 !forc 10 15 -0.086126 5.369203 39.347517 0.000045 0.000000 -0.000546 0.000548 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 40895 newldg = 13537 Ewald sum = 0.216605116295D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 4061) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 19.62 8 1 2 11 betar_dot_Psi 0.03900 18.66 12 2 3 8 m_XC_cal_potential 0.03400 16.27 3 3 4 13 m_ES_WF_in_Rspace(1) 0.03300 15.79 42 4 5 26 m_Force_term_drv_of_flmt 0.01700 8.13 1 5 6 16 evolve_WFs_in_subspace 0.01300 6.22 2 6 7 12 energy_eigen_values 0.01000 4.78 4 7 8 22 m_CD_softpart 0.00700 3.35 1 8 9 10 modified_gram_schmidt 0.00500 2.39 4 9 10 25 m_CD_mix_pulay 0.00100 0.48 1 10 Total cputime of ( 4061 )-th iteration 0.20900 / 879.541 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4062 100 2 1 ---- TOTAL ENERGY FOR 4062 -TH ITER= -78.604659711674 edel = -0.223899D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.063188278119 HA= 292.126404452468 XC= -23.858128728288 LO= -610.918677758925 NL= 17.377437749497 EW= 216.605116295455 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 4062) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.31 6 1 2 17 decide_correction_vector 0.05500 21.15 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 16.92 54 3 4 15 m_ES_Vnonlocal_W 0.04100 15.77 8 4 5 20 prepare_Hloc_phi 0.04000 15.38 6 5 6 11 betar_dot_Psi 0.03100 11.92 10 6 7 8 m_XC_cal_potential 0.02400 9.23 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.38 2 8 9 22 m_CD_softpart 0.00700 2.69 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.31 6 10 Total cputime of ( 4062 )-th iteration 0.26000 / 879.802 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4063 100 2 2 ---- TOTAL ENERGY FOR 4063 -TH ITER= -78.604659795108 edel = -0.834339D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.063084743053 HA= 292.117649811482 XC= -23.858094664403 LO= -610.909989764921 NL= 17.377573784227 EW= 216.605116295455 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4064 100 2 3 ---- TOTAL ENERGY FOR 4064 -TH ITER= -78.604659868450 edel = -0.733429D-07 : SOLVER = SUBMAT + RMM3 KI= 30.063141027370 HA= 292.119443845687 XC= -23.858117420376 LO= -610.911865928888 NL= 17.377622312302 EW= 216.605116295455 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 4064) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.79 8 1 2 11 betar_dot_Psi 0.03200 20.13 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02600 16.35 36 3 4 8 m_XC_cal_potential 0.02400 15.09 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.18 2 5 6 22 m_CD_softpart 0.00700 4.40 1 6 7 12 energy_eigen_values 0.00500 3.14 2 7 8 10 modified_gram_schmidt 0.00200 1.26 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 4064 )-th iteration 0.15900 / 880.222 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4065 100 2 4 ---- TOTAL ENERGY FOR 4065 -TH ITER= -78.604659923350 edel = -0.548991D-07 : SOLVER = SUBMAT + RMM3 KI= 30.063191661288 HA= 292.121806579070 XC= -23.858134753228 LO= -610.914287145099 NL= 17.377647439165 EW= 216.605116295455 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4066 100 2 5 ---- TOTAL ENERGY FOR 4066 -TH ITER= -78.604659960511 edel = -0.371614D-07 : SOLVER = SUBMAT + RMM3 KI= 30.063270880449 HA= 292.126182409469 XC= -23.858163498057 LO= -610.918774581490 NL= 17.377708533662 EW= 216.605116295455 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4067 100 2 6 ---- TOTAL ENERGY FOR 4067 -TH ITER= -78.604659962415 edel = -0.190363D-08 : SOLVER = SUBMAT + RMM3 KI= 30.063268774984 HA= 292.126077279507 XC= -23.858161959120 LO= -610.918668954097 NL= 17.377708600856 EW= 216.605116295455 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1904D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.970680553279D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 4067 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.329500 5.369203 12.083648 -0.000275 0.000000 0.000931 0.000971 !forc 2 11 9.949204 1.789734 34.134869 0.000275 0.000000 -0.000931 0.000971 !forc 3 2 8.447044 5.369203 10.659679 -0.000285 0.000000 0.000682 0.000740 !forc 4 12 5.831659 1.789734 35.558837 0.000285 0.000000 -0.000682 0.000740 !forc 5 3 3.840744 1.789734 9.329628 -0.000131 0.000000 0.000694 0.000706 !forc 6 13 10.437960 5.369203 36.888888 0.000131 0.000000 -0.000694 0.000706 !forc 7 4 10.522736 1.789734 9.155327 -0.000180 0.000000 0.000594 0.000621 !forc 8 14 3.755967 5.369203 37.063189 0.000180 0.000000 -0.000594 0.000621 !forc 9 5 0.089073 1.789734 6.871209 -0.000085 0.000000 0.000486 0.000493 !forc 10 15 -0.085967 5.369203 39.345606 0.000085 0.000000 -0.000486 0.000493 STRESS TENSOR KI 0.0042073338 0.0000000000 0.0000050748 0.0000000000 0.0042438080 0.0000000000 0.0000050748 0.0000000000 0.0042787085 STRESS TENSOR G1 -0.0004177482 -0.0000000000 -0.0000044473 -0.0000000000 -0.0004161383 -0.0000000000 -0.0000044473 -0.0000000000 -0.0004272507 STRESS TENSOR G2 0.0002961204 0.0000000000 0.0000029559 0.0000000000 0.0002960652 0.0000000000 0.0000029559 0.0000000000 0.0003018027 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014259074 0.0000000000 -0.0000000000 0.0000000000 -0.0014259074 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014259074 STRESS TENSOR XC -0.0015475352 0.0000000000 -0.0000014914 0.0000000000 -0.0015459805 -0.0000000000 -0.0000014914 -0.0000000000 -0.0015513553 STRESS TENSOR LO -0.1248860556 0.0000000000 0.0006879664 0.0000000000 -0.1268785916 0.0000000000 0.0006879664 0.0000000000 0.1205257633 STRESS TENSOR HA 0.0603252509 -0.0000000000 -0.0001641853 -0.0000000000 0.0611542619 -0.0000000000 -0.0001641853 -0.0000000000 -0.0596312854 STRESS TENSOR NL 0.0051577757 0.0000000000 -0.0000536236 0.0000000000 0.0051648579 0.0000000000 -0.0000536236 0.0000000000 0.0051313487 STRESS TENSOR EW 0.0567383508 0.0000000000 -0.0004780080 0.0000000000 0.0578778906 -0.0000000000 -0.0004780080 -0.0000000000 -0.0687571112 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000048796 -0.0000000000 -0.0000042672 -0.0000000000 0.0000162463 -0.0000000000 -0.0000042672 -0.0000000000 -0.0000039314 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000048796 -0.0000000000 -0.0000042672 -0.0000000000 0.0000162463 -0.0000000000 -0.0000042672 -0.0000000000 -0.0000039314 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.32949953 5.36920329 12.08364772 0.3032229 0.7500000 0.2614445 !ion 2 8.44704408 5.36920329 10.65967937 0.5916619 0.7500000 0.2306233 !ion 3 3.84074384 1.78973443 9.32962846 0.2689987 0.2500000 0.2018566 !ion 4 10.52273648 1.78973443 9.15532742 0.7370705 0.2500000 0.1980680 !ion 5 0.08907278 1.78973443 6.87120928 0.0062072 0.2500000 0.1486731 !ion 6 7.02369050 1.78973443 6.21188009 0.4919775 0.2500000 0.1343893 !ion 7 0.00945319 5.36920329 4.20666934 0.0006424 0.7500000 0.0910203 !ion 8 7.15765319 5.36920329 3.61999522 0.5013738 0.7500000 0.0783079 !ion 9 3.38940418 5.36920329 1.30586734 0.2374203 0.7500000 0.0282465 !ion 10 10.91259534 5.36920329 1.30763131 0.7644169 0.7500000 0.0282653 !ion 11 9.94920391 1.78973443 34.13486868 0.6967771 0.2500000 0.7385555 !ion 12 5.83165935 1.78973443 35.55883704 0.4083381 0.2500000 0.7693767 !ion 13 10.43795959 5.36920329 36.88888795 0.7310013 0.7500000 0.7981434 !ion 14 3.75596696 5.36920329 37.06318898 0.2629295 0.7500000 0.8019320 !ion 15 -0.08596700 5.36920329 39.34560627 -0.0062072 0.7500000 0.8513269 !ion 16 7.25501294 5.36920329 40.00663631 0.5080225 0.7500000 0.8656107 !ion 17 -0.00634740 1.78973443 42.01014621 -0.0006424 0.2500000 0.9089797 !ion 18 7.12105024 1.78973443 42.59852118 0.4986262 0.2500000 0.9216921 !ion 19 10.88929926 1.78973443 44.91264906 0.7625797 0.2500000 0.9717535 !ion 20 3.36610810 1.78973443 44.91088510 0.2355831 0.2500000 0.9717347 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05428777 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.004817 0.015780 0.022646 0.069992 0.081247 0.097893 ik = 2 0.028658 0.041705 0.048334 0.098596 0.100233 0.129734 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 10 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.04000 8 2 3 11 betar_dot_Psi 0.03200 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02900 36 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01400 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00500 2 8 9 23 m_CD_hardpart 0.00100 1 9 10 10 modified_gram_schmidt 0.00100 2 10 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303223 0.750000 0.261444 4.3295 5.3692 12.0836 1 1 1 !** 2 0.591662 0.750000 0.230623 8.4470 5.3692 10.6597 1 1 1 !** 3 0.268999 0.250000 0.201857 3.8407 1.7897 9.3296 1 1 1 !** 4 0.737070 0.250000 0.198068 10.5227 1.7897 9.1553 1 1 1 !** 5 0.006207 0.250000 0.148673 0.0891 1.7897 6.8712 1 1 1 !** 6 0.491978 0.250000 0.134389 7.0237 1.7897 6.2119 1 1 1 !** 7 0.000642 0.750000 0.091020 0.0095 5.3692 4.2067 1 1 1 !** 8 0.501374 0.750000 0.078308 7.1577 5.3692 3.6200 1 1 1 !** 9 0.237420 0.750000 0.028247 3.3894 5.3692 1.3059 1 1 1 !** 10 0.764417 0.750000 0.028265 10.9126 5.3692 1.3076 1 1 1 !** 11 0.696777 0.250000 0.738556 9.9492 1.7897 34.1349 1 1 1 !** 12 0.408338 0.250000 0.769377 5.8317 1.7897 35.5588 1 1 1 !** 13 0.731001 0.750000 0.798143 10.4380 5.3692 36.8889 1 1 1 !** 14 0.262930 0.750000 0.801932 3.7560 5.3692 37.0632 1 1 1 !** 15 -0.006207 0.750000 0.851327 -0.0860 5.3692 39.3456 1 1 1 !** 16 0.508022 0.750000 0.865611 7.2550 5.3692 40.0066 1 1 1 !** 17 -0.000642 0.250000 0.908980 -0.0063 1.7897 42.0101 1 1 1 !** 18 0.498626 0.250000 0.921692 7.1211 1.7897 42.5985 1 1 1 !** 19 0.762580 0.250000 0.971753 10.8893 1.7897 44.9126 1 1 1 !** 20 0.235583 0.250000 0.971735 3.3661 1.7897 44.9109 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2755976492 -0.0000000000 0.0017008480 b_vector -0.0000000000 7.1589377135 -0.0000000000 c_vector 0.0031057847 0.0000000000 46.2168155549 -- stress tensor obtained from iteration_unit_cell 100 -- -0.0000048796 -0.0000000000 -0.0000042672 -0.0000000000 0.0000162463 -0.0000000000 -0.0000042672 -0.0000000000 -0.0000039314 -- current cps and pos -- 4.3294995287 5.3692032852 12.0836477200 0.3032228594 0.7500000000 0.2614444946 8.4470440797 5.3692032852 10.6596793666 0.5916619410 0.7500000000 0.2306232680 3.8407438436 1.7897344284 9.3296284553 0.2689986798 0.2500000000 0.2018566363 10.5227364769 1.7897344284 9.1553274207 0.7370704596 0.2500000000 0.1980680336 0.0890727801 1.7897344284 6.8712092808 0.0062071680 0.2500000000 0.1486731321 7.0236904953 1.7897344284 6.2118800922 0.4919775188 0.2500000000 0.1343892529 0.0094531859 5.3692032852 4.2066693419 0.0006423897 0.7500000000 0.0910202964 7.1576531903 5.3692032852 3.6199952241 0.5013737539 0.7500000000 0.0783079150 3.3894041770 5.3692032852 1.3058673434 0.2374202841 0.7500000000 0.0282465053 10.9125953381 5.3692032852 1.3076313058 0.7644168616 0.7500000000 0.0282652782 9.9492039052 1.7897344284 34.1348686829 0.6967771406 0.2500000000 0.7385555054 5.8316593542 1.7897344284 35.5588370364 0.4083380590 0.2500000000 0.7693767320 10.4379595903 5.3692032852 36.8888879476 0.7310013202 0.7500000000 0.7981433637 3.7559669570 5.3692032852 37.0631889822 0.2629295404 0.7500000000 0.8019319664 -0.0859669954 5.3692032852 39.3456062741 -0.0062071680 0.7500000000 0.8513268679 7.2550129386 5.3692032852 40.0066363108 0.5080224812 0.7500000000 0.8656107471 -0.0063474011 1.7897344284 42.0101462130 -0.0006423897 0.2500000000 0.9089797036 7.1210502436 1.7897344284 42.5985211788 0.4986262461 0.2500000000 0.9216920850 10.8892992569 1.7897344284 44.9126490596 0.7625797159 0.2500000000 0.9717534947 3.3661080958 1.7897344284 44.9108850971 0.2355831384 0.2500000000 0.9717347218 -- max. stress : 0.0000162463 -- -- force acting on the unit cell -- a_vector -0.0000696660 -0.0000000000 -0.0000609231 b_vector 0.0000000000 0.0001163065 0.0000000000 c_vector -0.0001972302 0.0000000000 -0.0001817102 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0006490948 -0.0000000000 0.0007677559 b_vector -0.0000000000 -0.0006700859 0.0000000000 c_vector 0.0024925562 0.0000000000 -0.0086135367 max: 0.0086135367 -- new lattice -- a_vector 14.2762467440 -0.0000000000 0.0024686040 b_vector -0.0000000000 7.1582676276 -0.0000000000 c_vector 0.0055983409 0.0000000000 46.2082020182 -- new cps and pos -- 4.3303480142 5.3687007207 12.0816285594 0.3032228594 0.7500000000 0.2614444946 8.4480029658 5.3687007207 10.6581471366 0.5916619410 0.7500000000 0.2306232680 3.8414215883 1.7895669069 9.3280962811 0.2689986798 0.2500000000 0.2018566363 10.5237086012 1.7895669069 9.1541872447 0.7370704596 0.2500000000 0.1980680336 0.0894473853 1.7895669069 6.8699334449 0.0062071680 0.2500000000 0.1486731321 7.0243448081 1.7895669069 6.2111002441 0.4919775188 0.2500000000 0.1343892529 0.0096804760 5.3687007207 4.2058858285 0.0006423897 0.7500000000 0.0910202964 7.1581738163 5.3687007207 3.6197056487 0.5013737539 0.7500000000 0.0783079150 3.3896286913 5.3687007207 1.3058063219 0.2374202841 0.7500000000 0.0282465053 10.9131619700 5.3687007207 1.3079747274 0.7644168616 0.7500000000 0.0282652782 9.9514970707 1.7895669069 34.1290420628 0.6967771406 0.2500000000 0.7385555054 5.8338421191 1.7895669069 35.5525234856 0.4083380590 0.2500000000 0.7693767320 10.4404234967 5.3687007207 36.8825743411 0.7310013202 0.7500000000 0.7981433637 3.7581364837 5.3687007207 37.0564833775 0.2629295404 0.7500000000 0.8019319664 -0.0838490444 5.3687007207 39.3382685733 -0.0062071680 0.7500000000 0.8513268679 7.2575002768 5.3687007207 39.9995703781 0.5080224812 0.7500000000 0.8656107471 -0.0040821351 1.7895669069 42.0023161898 -0.0006423897 0.2500000000 0.9089797036 7.1236712686 1.7895669069 42.5909649735 0.4986262461 0.2500000000 0.9216920850 10.8922163936 1.7895669069 44.9048643003 0.7625797159 0.2500000000 0.9717534947 3.3686831149 1.7895669069 44.9026958948 0.2355831384 0.2500000000 0.9717347218 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4401 0.0000 -0.0000 14.2762 -0.0000 0.0056 0.0000 0.8778 0.0000 -0.0000 7.1583 0.0000 -0.0001 -0.0000 0.1360 0.0025 -0.0000 46.2082 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.27625 a2= 7.15827 a3= 46.20820 a.u. a = 90.00000 b = 89.98315 g = 90.00000 deg. axis angle 19.07063 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4401 0.0000 -0.0000 14.2762 -0.0000 0.0056 0.0000 0.8778 0.0000 -0.0000 7.1583 0.0000 -0.0001 -0.0000 0.1360 0.0025 -0.0000 46.2082 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.330348014 5.368700721 12.081628559 0.000000000 2 8.448002966 5.368700721 10.658147137 0.000000000 3 3.841421588 1.789566907 9.328096281 0.000000000 4 10.523708601 1.789566907 9.154187245 0.000000000 5 0.089447385 1.789566907 6.869933445 0.000000000 6 7.024344808 1.789566907 6.211100244 0.000000000 7 0.009680476 5.368700721 4.205885828 0.000000000 8 7.158173816 5.368700721 3.619705649 0.000000000 9 3.389628691 5.368700721 1.305806322 0.000000000 10 10.913161970 5.368700721 1.307974727 0.000000000 11 9.951497071 1.789566907 34.129042063 0.000000000 12 5.833842119 1.789566907 35.552523486 0.000000000 13 10.440423497 5.368700721 36.882574341 0.000000000 14 3.758136484 5.368700721 37.056483378 0.000000000 15 -0.083849044 5.368700721 39.338268573 0.000000000 16 7.257500277 5.368700721 39.999570378 0.000000000 17 -0.004082135 1.789566907 42.002316190 0.000000000 18 7.123671269 1.789566907 42.590964974 0.000000000 19 10.892216394 1.789566907 44.904864300 0.000000000 20 3.368683115 1.789566907 44.902695895 0.000000000 === Symmetrized internal coordinates === 1 0.303222859 0.750000000 0.261444495 2 0.591661941 0.750000000 0.230623268 3 0.268998680 0.250000000 0.201856636 4 0.737070460 0.250000000 0.198068034 5 0.006207168 0.250000000 0.148673132 6 0.491977519 0.250000000 0.134389253 7 0.000642390 0.750000000 0.091020296 8 0.501373754 0.750000000 0.078307915 9 0.237420284 0.750000000 0.028246505 10 0.764416862 0.750000000 0.028265278 11 0.696777141 0.250000000 0.738555505 12 0.408338059 0.250000000 0.769376732 13 0.731001320 0.750000000 0.798143364 14 0.262929540 0.750000000 0.801931966 15 -0.006207168 0.750000000 0.851326868 16 0.508022481 0.750000000 0.865610747 17 -0.000642390 0.250000000 0.908979704 18 0.498626246 0.250000000 0.921692085 19 0.762579716 0.250000000 0.971753495 20 0.235583138 0.250000000 0.971734722 === Lattice parameters === a ,b ,c = 14.27624696 7.15826763 46.20820236 Bohr alpha,beta,gamma = 90.00000000 89.98315094 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 3.5791 0.0000 1.0000 0.0000 0.5000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 3.5791 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 59 KNXP,KNYP,KNZP = 19 10 59 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 59 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5121 40891 40891 !pwBS kgp_reduced = 40891 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40891 !kgp = 40891 !kgp_reduced = 40891 !|| ista_kngp, iend_kngp = 1, 2045, mp_kngp = 2045, kngp = 40891 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 627 n_rGpv = 19 10 59 mmdim = 38 20 118 !pwBS: g_list size = 38 20 118 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 123947200 124612224 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 123958976 123949888 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 0.1100 0.3292 0.0680 0.2500 0.3750 0.5000 0.5000 2 0.1100 0.1097 0.0680 0.2500 0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5124 5124 6382 !# JJT(=sum(iba)) = 10202 MEAN GRV = 3.99963133 !# pwbs kg_gamma = 0 ! iba( 1) = 5078, nbase( 5078, 1) = 6382 ! iba( 2) = 5124, nbase( 5124, 2) = 5776 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2045, mp_kgpm = 2045, kgpm = 40891 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5078 <> !|| ik = 2 iba( 2) = 5124 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002021942216 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2021942216D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40891 newldg = 13541 Ewald sum = 0.216558233789D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 14 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.90200 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 15 m_ES_Vnonlocal_W 0.04000 8 3 4 11 betar_dot_Psi 0.03700 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03400 42 5 6 2 m_PP_vanderbilt_type 0.01700 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 16 evolve_WFs_in_subspace 0.01400 2 8 9 4 m_PP_local_part 0.01100 1 9 10 12 energy_eigen_values 0.01000 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00400 4 12 13 23 m_CD_hardpart 0.00100 1 13 14 6 m_IS_structure_factor 0.00100 1 14 <> ---- iteration(total, unitcell, ionic, elelctronic) = 4068 101 1 1 ---- TOTAL ENERGY FOR 4068 -TH ITER= -49.117261527521 edel = 0.294874D+02 : SOLVER = SUBMAT + PKOSUGI KI= 50.697127930276 HA= 224.069889197952 XC= -21.941273878615 LO= -535.925440008993 NL= 17.424201892274 EW= 216.558233788985 PC= 0.000000000000 EN= -0.000000449400 PHYSICALLY CORRECT ENERGY = -49.117261302821 ### Warning(4202): Number of <> = 1200, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 4068) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06200 23.85 6 1 2 17 decide_correction_vector 0.05700 21.92 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.15 54 3 4 20 prepare_Hloc_phi 0.04000 15.38 6 4 5 15 m_ES_Vnonlocal_W 0.03600 13.85 8 5 6 11 betar_dot_Psi 0.02300 8.85 10 6 7 8 m_XC_cal_potential 0.02300 8.85 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.77 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.23 6 9 10 22 m_CD_softpart 0.00700 2.69 1 10 Total cputime of ( 4068 )-th iteration 0.26000 / 882.072 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4069 101 1 2 ---- TOTAL ENERGY FOR 4069 -TH ITER= -76.101022743749 edel = -0.269838D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.736990225537 HA= 309.003334388400 XC= -24.243635504024 LO= -630.835390006811 NL= 20.679444364164 EW= 216.558233788985 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 347, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4070 101 1 3 ---- TOTAL ENERGY FOR 4070 -TH ITER= -77.734858285146 edel = -0.163384D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.680073329385 HA= 309.784046339801 XC= -24.389806667122 LO= -631.018909671297 NL= 19.651504595102 EW= 216.558233788985 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 19, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4071 101 1 4 ---- TOTAL ENERGY FOR 4071 -TH ITER= -78.184980973329 edel = -0.450123D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.234177209253 HA= 306.730650155161 XC= -24.285587331525 LO= -627.337998051442 NL= 18.915543256240 EW= 216.558233788985 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4072 101 1 5 ---- TOTAL ENERGY FOR 4072 -TH ITER= -78.442335072509 edel = -0.257354D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.347661128530 HA= 302.222787286455 XC= -23.969317482529 LO= -621.254884960652 NL= 17.653185166702 EW= 216.558233788985 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4073 101 1 6 ---- TOTAL ENERGY FOR 4073 -TH ITER= -78.468081206984 edel = -0.257461D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.355801095734 HA= 301.639130512460 XC= -23.969790788784 LO= -620.669537420224 NL= 17.618081604845 EW= 216.558233788985 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4074 101 1 7 ---- TOTAL ENERGY FOR 4074 -TH ITER= -78.514582679743 edel = -0.465015D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.325797493875 HA= 299.918634489838 XC= -23.959027208080 LO= -618.850043204757 NL= 17.491821960396 EW= 216.558233788985 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4075 101 1 8 ---- TOTAL ENERGY FOR 4075 -TH ITER= -78.532519501400 edel = -0.179368D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.281282427334 HA= 299.121166261662 XC= -23.942676518613 LO= -618.000939739297 NL= 17.450414278529 EW= 216.558233788985 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 23, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4076 101 1 9 ---- TOTAL ENERGY FOR 4076 -TH ITER= -78.574950992525 edel = -0.424315D-01 : SOLVER = SUBMAT + RMM3 KI= 30.211377596333 HA= 296.530950989163 XC= -23.915851520795 LO= -615.395611210574 NL= 17.435949364363 EW= 216.558233788985 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1284, (node 0) = 0 << CPU Time Consumption -- TOP 8 Subroutines ( 4076) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03400 20.86 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02700 16.56 36 2 3 11 betar_dot_Psi 0.02500 15.34 10 3 4 8 m_XC_cal_potential 0.02300 14.11 2 4 5 16 evolve_WFs_in_subspace 0.01600 9.82 2 5 6 10 modified_gram_schmidt 0.01400 8.59 2 6 7 22 m_CD_softpart 0.00700 4.29 1 7 8 12 energy_eigen_values 0.00500 3.07 2 8 Total cputime of ( 4076 )-th iteration 0.16300 / 884.057 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4077 101 1 10 ---- TOTAL ENERGY FOR 4077 -TH ITER= -78.590723697951 edel = -0.157727D-01 : SOLVER = SUBMAT + RMM3 KI= 30.160808885434 HA= 294.858340819484 XC= -23.897498163625 LO= -613.685261560385 NL= 17.414652532156 EW= 216.558233788985 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1254, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4078 101 1 11 ---- TOTAL ENERGY FOR 4078 -TH ITER= -78.595148959309 edel = -0.442526D-02 : SOLVER = SUBMAT + RMM3 KI= 30.152630495722 HA= 294.535276672954 XC= -23.893154105356 LO= -613.364574362623 NL= 17.416438551009 EW= 216.558233788985 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3038, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4079 101 1 12 ---- TOTAL ENERGY FOR 4079 -TH ITER= -78.599046420925 edel = -0.389746D-02 : SOLVER = SUBMAT + RMM3 KI= 30.139349242919 HA= 293.670631890024 XC= -23.887993529355 LO= -612.491766197607 NL= 17.412498384108 EW= 216.558233788985 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3778, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4080 101 1 13 ---- TOTAL ENERGY FOR 4080 -TH ITER= -78.602982060936 edel = -0.393564D-02 : SOLVER = SUBMAT + RMM3 KI= 30.112367661002 HA= 292.888591738054 XC= -23.876946500756 LO= -611.690472766207 NL= 17.405244017986 EW= 216.558233788985 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4204, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4081 101 1 14 ---- TOTAL ENERGY FOR 4081 -TH ITER= -78.603954655329 edel = -0.972594D-03 : SOLVER = SUBMAT + RMM3 KI= 30.094284057322 HA= 292.553466467096 XC= -23.869187923576 LO= -611.334628274392 NL= 17.393877229236 EW= 216.558233788985 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2787, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4082 101 1 15 ---- TOTAL ENERGY FOR 4082 -TH ITER= -78.604250803755 edel = -0.296148D-03 : SOLVER = SUBMAT + RMM3 KI= 30.081391426035 HA= 292.453958213625 XC= -23.864837696100 LO= -611.216315919577 NL= 17.383319383278 EW= 216.558233788985 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2640, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4083 101 1 16 ---- TOTAL ENERGY FOR 4083 -TH ITER= -78.604388621517 edel = -0.137818D-03 : SOLVER = SUBMAT + RMM3 KI= 30.075259824198 HA= 292.351233265630 XC= -23.862698611511 LO= -611.107611538279 NL= 17.381194649460 EW= 216.558233788985 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4084 101 1 17 ---- TOTAL ENERGY FOR 4084 -TH ITER= -78.604521092126 edel = -0.132471D-03 : SOLVER = SUBMAT + RMM3 KI= 30.071079145781 HA= 292.273363116477 XC= -23.861507461759 LO= -611.026290114578 NL= 17.380600432968 EW= 216.558233788985 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4085 101 1 18 ---- TOTAL ENERGY FOR 4085 -TH ITER= -78.604584483054 edel = -0.633909D-04 : SOLVER = SUBMAT + RMM3 KI= 30.065709811176 HA= 292.127079047880 XC= -23.859456787371 LO= -610.873596707625 NL= 17.377446363902 EW= 216.558233788985 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4086 101 1 19 ---- TOTAL ENERGY FOR 4086 -TH ITER= -78.604594791248 edel = -0.103082D-04 : SOLVER = SUBMAT + RMM3 KI= 30.066377287757 HA= 292.096939472405 XC= -23.859519386440 LO= -610.845875988741 NL= 17.379250034786 EW= 216.558233788985 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4087 101 1 20 ---- TOTAL ENERGY FOR 4087 -TH ITER= -78.604595647661 edel = -0.856413D-06 : SOLVER = SUBMAT + RMM3 KI= 30.065131189133 HA= 292.043162832268 XC= -23.858974943187 LO= -610.790464510055 NL= 17.378315995195 EW= 216.558233788985 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4088 101 1 21 ---- TOTAL ENERGY FOR 4088 -TH ITER= -78.604601290602 edel = -0.564294D-05 : SOLVER = SUBMAT + RMM3 KI= 30.066006648132 HA= 292.067782822054 XC= -23.859346926946 LO= -610.815987727330 NL= 17.378710104504 EW= 216.558233788985 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4089 101 1 22 ---- TOTAL ENERGY FOR 4089 -TH ITER= -78.604602209176 edel = -0.918574D-06 : SOLVER = SUBMAT + RMM3 KI= 30.066427076940 HA= 292.077282248213 XC= -23.859482773058 LO= -610.825974639041 NL= 17.378912088785 EW= 216.558233788985 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 4089) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03200 18.60 8 1 2 8 m_XC_cal_potential 0.03100 18.02 2 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 16.86 36 3 4 11 betar_dot_Psi 0.02500 14.53 10 4 5 10 modified_gram_schmidt 0.01500 8.72 2 5 6 16 evolve_WFs_in_subspace 0.01500 8.72 2 6 7 22 m_CD_softpart 0.00800 4.65 1 7 8 12 energy_eigen_values 0.00500 2.91 2 8 9 23 m_CD_hardpart 0.00100 0.58 1 9 10 25 m_CD_mix_pulay 0.00100 0.58 1 10 Total cputime of ( 4089 )-th iteration 0.17200 / 886.165 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4090 101 1 23 ---- TOTAL ENERGY FOR 4090 -TH ITER= -78.604602799671 edel = -0.590496D-06 : SOLVER = SUBMAT + RMM3 KI= 30.066186487193 HA= 292.076033091089 XC= -23.859392793630 LO= -610.824425213544 NL= 17.378761840235 EW= 216.558233788985 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 4090) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 20.50 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02900 18.01 36 2 3 8 m_XC_cal_potential 0.02300 14.29 2 3 4 11 betar_dot_Psi 0.02300 14.29 10 4 5 10 modified_gram_schmidt 0.01500 9.32 2 5 6 16 evolve_WFs_in_subspace 0.01500 9.32 2 6 7 22 m_CD_softpart 0.00700 4.35 1 7 8 12 energy_eigen_values 0.00600 3.73 2 8 9 25 m_CD_mix_pulay 0.00100 0.62 1 9 Total cputime of ( 4090 )-th iteration 0.16100 / 886.327 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4091 101 1 24 ---- TOTAL ENERGY FOR 4091 -TH ITER= -78.604603127807 edel = -0.328136D-06 : SOLVER = SUBMAT + RMM3 KI= 30.066217667010 HA= 292.087577040034 XC= -23.859406378252 LO= -610.836017619312 NL= 17.378792373729 EW= 216.558233788985 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4092 101 1 25 ---- TOTAL ENERGY FOR 4092 -TH ITER= -78.604603267632 edel = -0.139825D-06 : SOLVER = SUBMAT + RMM3 KI= 30.066153414342 HA= 292.085411831071 XC= -23.859378187000 LO= -610.833788639250 NL= 17.378764524220 EW= 216.558233788985 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4093 101 1 26 ---- TOTAL ENERGY FOR 4093 -TH ITER= -78.604603336442 edel = -0.688100D-07 : SOLVER = SUBMAT + RMM3 KI= 30.066069862635 HA= 292.082960658078 XC= -23.859344872940 LO= -610.831219517443 NL= 17.378696744243 EW= 216.558233788985 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4094 101 1 27 ---- TOTAL ENERGY FOR 4094 -TH ITER= -78.604603371712 edel = -0.352707D-07 : SOLVER = SUBMAT + RMM3 KI= 30.065996935142 HA= 292.081876291245 XC= -23.859317352552 LO= -610.830063290842 NL= 17.378670256310 EW= 216.558233788985 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4095 101 1 28 ---- TOTAL ENERGY FOR 4095 -TH ITER= -78.604603386334 edel = -0.146214D-07 : SOLVER = SUBMAT + RMM3 KI= 30.066028228905 HA= 292.082124046634 XC= -23.859328426990 LO= -610.830358158752 NL= 17.378697134885 EW= 216.558233788985 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4096 101 1 29 ---- TOTAL ENERGY FOR 4096 -TH ITER= -78.604603395355 edel = -0.902097D-08 : SOLVER = SUBMAT + RMM3 KI= 30.066019713563 HA= 292.081362843800 XC= -23.859324695833 LO= -610.829595416352 NL= 17.378700370483 EW= 216.558233788985 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4097 101 1 30 ---- TOTAL ENERGY FOR 4097 -TH ITER= -78.604603399260 edel = -0.390486D-08 : SOLVER = SUBMAT + RMM3 KI= 30.066025073523 HA= 292.081584323188 XC= -23.859326330523 LO= -610.829822763694 NL= 17.378702509262 EW= 216.558233788985 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4098 101 1 31 ---- TOTAL ENERGY FOR 4098 -TH ITER= -78.604603401413 edel = -0.215334D-08 : SOLVER = SUBMAT + RMM3 KI= 30.066030557868 HA= 292.081691466556 XC= -23.859328428573 LO= -610.829934078302 NL= 17.378703292052 EW= 216.558233788985 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4099 101 1 32 ---- TOTAL ENERGY FOR 4099 -TH ITER= -78.604603395541 edel = 0.587167D-08 : SOLVER = SUBMAT + RMM3 KI= 30.066029219280 HA= 292.081580462982 XC= -23.859327556344 LO= -610.829820586674 NL= 17.378701276230 EW= 216.558233788985 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4100 101 1 33 ---- TOTAL ENERGY FOR 4100 -TH ITER= -78.604603396121 edel = -0.579732D-09 : SOLVER = SUBMAT + RMM3 KI= 30.066024766601 HA= 292.081549617048 XC= -23.859325716783 LO= -610.829783270102 NL= 17.378697418130 EW= 216.558233788985 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.5797D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.102562190921D-02 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 4100 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.330348 5.368701 12.081629 -0.000275 0.000000 0.000988 0.001026 !forc 2 11 9.951497 1.789567 34.129042 0.000275 0.000000 -0.000988 0.001026 !forc 3 2 8.448003 5.368701 10.658147 -0.000311 0.000000 0.000708 0.000774 !forc 4 12 5.833842 1.789567 35.552523 0.000311 0.000000 -0.000708 0.000774 !forc 5 3 3.841422 1.789567 9.328096 -0.000167 0.000000 0.000692 0.000712 !forc 6 13 10.440423 5.368701 36.882574 0.000167 0.000000 -0.000692 0.000712 !forc 7 4 10.523709 1.789567 9.154187 -0.000167 0.000000 0.000606 0.000629 !forc 8 14 3.758136 5.368701 37.056483 0.000167 0.000000 -0.000606 0.000629 !forc 9 5 0.089447 1.789567 6.869933 -0.000067 0.000000 0.000530 0.000534 !forc 10 15 -0.083849 5.368701 39.338269 0.000067 0.000000 -0.000530 0.000534 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 40891 newldg = 13541 Ewald sum = 0.216373079649D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 4100) >> no id subroutine name time(sec) r(%) count no(2) 1 8 m_XC_cal_potential 0.03500 16.75 3 1 2 15 m_ES_Vnonlocal_W 0.03500 16.75 8 2 3 13 m_ES_WF_in_Rspace(1) 0.03200 15.31 42 3 4 11 betar_dot_Psi 0.02900 13.88 12 4 5 10 modified_gram_schmidt 0.01700 8.13 4 5 6 16 evolve_WFs_in_subspace 0.01500 7.18 2 6 7 26 m_Force_term_drv_of_flmt 0.01500 7.18 1 7 8 12 energy_eigen_values 0.01000 4.78 4 8 9 22 m_CD_softpart 0.00700 3.35 1 9 10 25 m_CD_mix_pulay 0.00200 0.96 1 10 Total cputime of ( 4100 )-th iteration 0.20900 / 887.990 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4101 101 2 1 ---- TOTAL ENERGY FOR 4101 -TH ITER= -78.604625435949 edel = -0.220398D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.062784322414 HA= 291.899299197443 XC= -23.858004043019 LO= -610.459384077264 NL= 17.377599515857 EW= 216.373079648621 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 4101) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06300 24.23 6 1 2 17 decide_correction_vector 0.05700 21.92 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04000 15.38 54 3 4 20 prepare_Hloc_phi 0.03800 14.62 6 4 5 15 m_ES_Vnonlocal_W 0.03600 13.85 8 5 6 11 betar_dot_Psi 0.02300 8.85 10 6 7 8 m_XC_cal_potential 0.02300 8.85 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.77 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.62 6 9 10 22 m_CD_softpart 0.00800 3.08 1 10 Total cputime of ( 4101 )-th iteration 0.26000 / 888.250 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4102 101 2 2 ---- TOTAL ENERGY FOR 4102 -TH ITER= -78.604625516924 edel = -0.809757D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.062683869860 HA= 291.890626131957 XC= -23.857971000877 LO= -610.450776733603 NL= 17.377732567117 EW= 216.373079648621 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4103 101 2 3 ---- TOTAL ENERGY FOR 4103 -TH ITER= -78.604625583703 edel = -0.667785D-07 : SOLVER = SUBMAT + RMM3 KI= 30.062735875088 HA= 291.892361098062 XC= -23.857992330584 LO= -610.452589922849 NL= 17.377780047959 EW= 216.373079648621 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 8 Subroutines ( 4103) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03200 20.00 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03000 18.75 36 2 3 11 betar_dot_Psi 0.02400 15.00 10 3 4 8 m_XC_cal_potential 0.02200 13.75 2 4 5 10 modified_gram_schmidt 0.01500 9.38 2 5 6 16 evolve_WFs_in_subspace 0.01500 9.38 2 6 7 22 m_CD_softpart 0.00700 4.38 1 7 8 12 energy_eigen_values 0.00600 3.75 2 8 Total cputime of ( 4103 )-th iteration 0.16000 / 888.671 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4104 101 2 4 ---- TOTAL ENERGY FOR 4104 -TH ITER= -78.604625638563 edel = -0.548604D-07 : SOLVER = SUBMAT + RMM3 KI= 30.062788886559 HA= 291.894678719176 XC= -23.858010765569 LO= -610.454968861818 NL= 17.377806734468 EW= 216.373079648621 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4105 101 2 5 ---- TOTAL ENERGY FOR 4105 -TH ITER= -78.604625669937 edel = -0.313738D-07 : SOLVER = SUBMAT + RMM3 KI= 30.062868887192 HA= 291.898970870287 XC= -23.858039748252 LO= -610.459373517372 NL= 17.377868189587 EW= 216.373079648621 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4106 101 2 6 ---- TOTAL ENERGY FOR 4106 -TH ITER= -78.604625674999 edel = -0.506245D-08 : SOLVER = SUBMAT + RMM3 KI= 30.062866023526 HA= 291.898874790810 XC= -23.858037890998 LO= -610.459275391025 NL= 17.377867144067 EW= 216.373079648621 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4107 101 2 7 ---- TOTAL ENERGY FOR 4107 -TH ITER= -78.604625675218 edel = -0.218478D-09 : SOLVER = SUBMAT + RMM3 KI= 30.062870088704 HA= 291.898946962130 XC= -23.858038982036 LO= -610.459356000230 NL= 17.377872607594 EW= 216.373079648621 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.2185D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.959964954854D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 4107 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.329387 5.368701 12.085087 -0.000272 0.000000 0.000920 0.000960 !forc 2 11 9.952458 1.789567 34.125583 0.000272 0.000000 -0.000920 0.000960 !forc 3 2 8.446914 5.368701 10.660626 -0.000284 0.000000 0.000676 0.000733 !forc 4 12 5.834931 1.789567 35.550044 0.000284 0.000000 -0.000676 0.000733 !forc 5 3 3.840836 1.789567 9.330519 -0.000126 0.000000 0.000688 0.000699 !forc 6 13 10.441010 5.368701 36.880151 0.000126 0.000000 -0.000688 0.000699 !forc 7 4 10.523125 1.789567 9.156310 -0.000183 0.000000 0.000590 0.000618 !forc 8 14 3.758720 5.368701 37.054361 0.000183 0.000000 -0.000590 0.000618 !forc 9 5 0.089214 1.789567 6.871789 -0.000094 0.000000 0.000482 0.000491 !forc 10 15 -0.083616 5.368701 39.336413 0.000094 0.000000 -0.000482 0.000491 STRESS TENSOR KI 0.0042081415 0.0000000000 0.0000050379 0.0000000000 0.0042450372 -0.0000000000 0.0000050379 -0.0000000000 0.0042794888 STRESS TENSOR G1 -0.0004178377 -0.0000000000 -0.0000044482 -0.0000000000 -0.0004162305 0.0000000000 -0.0000044482 0.0000000000 -0.0004273278 STRESS TENSOR G2 0.0002961857 0.0000000000 0.0000029565 0.0000000000 0.0002961325 -0.0000000000 0.0000029565 -0.0000000000 0.0003018591 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014262392 -0.0000000000 0.0000000000 -0.0000000000 -0.0014262392 0.0000000000 -0.0000000000 0.0000000000 -0.0014262392 STRESS TENSOR XC -0.0015478912 -0.0000000000 -0.0000014917 -0.0000000000 -0.0015463372 0.0000000000 -0.0000014917 0.0000000000 -0.0015517079 STRESS TENSOR LO -0.1248169903 -0.0000000000 0.0006752853 -0.0000000000 -0.1268112339 0.0000000000 0.0006752853 0.0000000000 0.1204557980 STRESS TENSOR HA 0.0602909018 0.0000000000 -0.0001579037 0.0000000000 0.0611206275 -0.0000000000 -0.0001579037 -0.0000000000 -0.0595967805 STRESS TENSOR NL 0.0051589730 0.0000000000 -0.0000536564 0.0000000000 0.0051661154 -0.0000000000 -0.0000536564 -0.0000000000 0.0051323763 STRESS TENSOR EW 0.0567018414 0.0000000000 -0.0004715666 0.0000000000 0.0578422529 -0.0000000000 -0.0004715666 -0.0000000000 -0.0687233449 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000050237 0.0000000000 -0.0000042951 0.0000000000 0.0000164619 0.0000000000 -0.0000042951 0.0000000000 -0.0000041702 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000050237 0.0000000000 -0.0000042951 0.0000000000 0.0000164619 0.0000000000 -0.0000042951 0.0000000000 -0.0000041702 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.32938707 5.36870072 12.08508723 0.3031555 0.7500000 0.2615193 !ion 2 8.44691425 5.36870072 10.66062646 0.5915857 0.7500000 0.2306769 !ion 3 3.84083552 1.78956691 9.33051921 0.2689576 0.2500000 0.2019091 !ion 4 10.52312491 1.78956691 9.15630982 0.7370296 0.2500000 0.1981140 !ion 5 0.08921406 1.78956691 6.87178866 0.0061908 0.2500000 0.1487133 !ion 6 7.02397981 1.78956691 6.21277916 0.4919519 0.2500000 0.1344256 !ion 7 0.00944289 5.36870072 4.20687124 0.0006257 0.7500000 0.0910416 !ion 8 7.15793191 5.36870072 3.62046686 0.5013568 0.7500000 0.0783244 !ion 9 3.38965231 5.36870072 1.30620954 0.2374219 0.7500000 0.0282552 !ion 10 10.91313951 5.36870072 1.30845127 0.7644153 0.7500000 0.0282756 !ion 11 9.95245801 1.78956691 34.12558340 0.6968445 0.2500000 0.7384807 !ion 12 5.83493083 1.78956691 35.55004416 0.4084143 0.2500000 0.7693231 !ion 13 10.44100957 5.36870072 36.88015141 0.7310424 0.7500000 0.7980909 !ion 14 3.75872017 5.36870072 37.05436081 0.2629704 0.7500000 0.8018860 !ion 15 -0.08361572 5.36870072 39.33641336 -0.0061908 0.7500000 0.8512867 !ion 16 7.25786528 5.36870072 39.99789146 0.5080481 0.7500000 0.8655744 !ion 17 -0.00384455 1.78956691 42.00133078 -0.0006257 0.2500000 0.9089584 !ion 18 7.12391318 1.78956691 42.59020376 0.4986432 0.2500000 0.9216756 !ion 19 10.89219277 1.78956691 44.90446108 0.7625781 0.2500000 0.9717448 !ion 20 3.36870557 1.78956691 44.90221936 0.2355847 0.2500000 0.9717244 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05342628 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.004872 0.015822 0.022687 0.070048 0.081303 0.097943 ik = 2 0.028709 0.041747 0.048378 0.098666 0.100310 0.129790 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.03300 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 36 3 4 11 betar_dot_Psi 0.02400 10 4 5 16 evolve_WFs_in_subspace 0.01600 2 5 6 26 m_Force_term_drv_of_flmt 0.01500 1 6 7 10 modified_gram_schmidt 0.01300 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00400 2 9 10 23 m_CD_hardpart 0.00100 1 10 11 27 m_Force_term_drv_of_vlhxcQ 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303156 0.750000 0.261519 4.3294 5.3687 12.0851 1 1 1 !** 2 0.591586 0.750000 0.230677 8.4469 5.3687 10.6606 1 1 1 !** 3 0.268958 0.250000 0.201909 3.8408 1.7896 9.3305 1 1 1 !** 4 0.737030 0.250000 0.198114 10.5231 1.7896 9.1563 1 1 1 !** 5 0.006191 0.250000 0.148713 0.0892 1.7896 6.8718 1 1 1 !** 6 0.491952 0.250000 0.134426 7.0240 1.7896 6.2128 1 1 1 !** 7 0.000626 0.750000 0.091042 0.0094 5.3687 4.2069 1 1 1 !** 8 0.501357 0.750000 0.078324 7.1579 5.3687 3.6205 1 1 1 !** 9 0.237422 0.750000 0.028255 3.3897 5.3687 1.3062 1 1 1 !** 10 0.764415 0.750000 0.028276 10.9131 5.3687 1.3085 1 1 1 !** 11 0.696844 0.250000 0.738481 9.9525 1.7896 34.1256 1 1 1 !** 12 0.408414 0.250000 0.769323 5.8349 1.7896 35.5500 1 1 1 !** 13 0.731042 0.750000 0.798091 10.4410 5.3687 36.8802 1 1 1 !** 14 0.262970 0.750000 0.801886 3.7587 5.3687 37.0544 1 1 1 !** 15 -0.006191 0.750000 0.851287 -0.0836 5.3687 39.3364 1 1 1 !** 16 0.508048 0.750000 0.865574 7.2579 5.3687 39.9979 1 1 1 !** 17 -0.000626 0.250000 0.908958 -0.0038 1.7896 42.0013 1 1 1 !** 18 0.498643 0.250000 0.921676 7.1239 1.7896 42.5902 1 1 1 !** 19 0.762578 0.250000 0.971745 10.8922 1.7896 44.9045 1 1 1 !** 20 0.235585 0.250000 0.971724 3.3687 1.7896 44.9022 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2762467440 -0.0000000000 0.0024686040 b_vector -0.0000000000 7.1582676276 -0.0000000000 c_vector 0.0055983409 0.0000000000 46.2082020182 -- stress tensor obtained from iteration_unit_cell 101 -- -0.0000050237 0.0000000000 -0.0000042951 0.0000000000 0.0000164619 0.0000000000 -0.0000042951 0.0000000000 -0.0000041702 -- current cps and pos -- 4.3293870728 5.3687007207 12.0850872254 0.3031555195 0.7500000000 0.2615193478 8.4469142517 5.3687007207 10.6606264592 0.5915856594 0.7500000000 0.2306769275 3.8408355172 1.7895669069 9.3305192079 0.2689576070 0.2500000000 0.2019090735 10.5231249108 1.7895669069 9.1563098151 0.7370295562 0.2500000000 0.1981139707 0.0892140644 1.7895669069 6.8717886602 0.0061908090 0.2500000000 0.1487132820 7.0239798065 1.7895669069 6.2127791627 0.4919519375 0.2500000000 0.1344255880 0.0094428907 5.3687007207 4.2068712378 0.0006257393 0.7500000000 0.0910416227 7.1579319096 5.3687007207 3.6204668598 0.5013568028 0.7500000000 0.0783243894 3.3896523107 5.3687007207 1.3062095426 0.2374219351 0.7500000000 0.0282552314 10.9131395137 5.3687007207 1.3084512666 0.7644152846 0.7500000000 0.0282755911 9.9524580122 1.7895669069 34.1255833968 0.6968444805 0.2500000000 0.7384806522 5.8349308332 1.7895669069 35.5500441630 0.4084143406 0.2500000000 0.7693230725 10.4410095677 5.3687007207 36.8801514143 0.7310423930 0.7500000000 0.7980909265 3.7587201741 5.3687007207 37.0543608071 0.2629704438 0.7500000000 0.8018860293 -0.0836157235 5.3687007207 39.3364133580 -0.0061908090 0.7500000000 0.8512867180 7.2578652784 5.3687007207 39.9978914595 0.5080480625 0.7500000000 0.8655744120 -0.0038445498 1.7895669069 42.0013307805 -0.0006257393 0.2500000000 0.9089583773 7.1239131753 1.7895669069 42.5902037624 0.4986431972 0.2500000000 0.9216756106 10.8921927742 1.7895669069 44.9044610796 0.7625780649 0.2500000000 0.9717447686 3.3687055712 1.7895669069 44.9022193556 0.2355847154 0.2500000000 0.9717244089 -- max. stress : 0.0000164619 -- -- force acting on the unit cell -- a_vector -0.0000717309 -0.0000000000 -0.0000613283 b_vector 0.0000000000 0.0001178384 0.0000000000 c_vector -0.0001984973 0.0000000000 -0.0001927218 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0007237473 -0.0000000000 0.0008558000 b_vector -0.0000000000 -0.0007524897 0.0000000000 c_vector 0.0027783840 0.0000000000 -0.0095245213 max: 0.0095245213 -- new lattice -- a_vector 14.2769704913 -0.0000000000 0.0033244039 b_vector -0.0000000000 7.1575151379 -0.0000000000 c_vector 0.0083767249 0.0000000000 46.1986774970 -- new cps and pos -- 4.3303330819 5.3681363535 12.0828558193 0.3031555195 0.7500000000 0.2615193478 8.4479833193 5.3681363535 10.6589356509 0.5915856594 0.7500000000 0.2306769275 3.8415911555 1.7893787845 9.3288262945 0.2689576070 0.2500000000 0.2019090735 10.5242087706 1.7893787845 9.1550536242 0.7370295562 0.2500000000 0.1981139707 0.0896317276 1.7893787845 6.8703775355 0.0061908090 0.2500000000 0.1487132820 7.0247093413 1.7893787845 6.2119198358 0.4919519375 0.2500000000 0.1344255880 0.0096962922 5.3681363535 4.2060046454 0.0006257393 0.7500000000 0.0910416227 7.1585123805 5.3681363535 3.6201499187 0.5013568028 0.7500000000 0.0783243894 3.3899026480 5.3681363535 1.3061436107 0.2374219351 0.7500000000 0.0282552314 10.9137713176 5.3681363535 1.3088361417 0.7644152846 0.7500000000 0.0282755911 9.9550141343 1.7893787845 34.1191460816 0.6968444805 0.2500000000 0.7384806522 5.8373638969 1.7893787845 35.5430662499 0.4084143406 0.2500000000 0.7693230725 10.4437560607 5.3681363535 36.8731756064 0.7310423930 0.7500000000 0.7980909265 3.7611384456 5.3681363535 37.0469482767 0.2629704438 0.7500000000 0.8018860293 -0.0812550027 5.3681363535 39.3282999614 -0.0061908090 0.7500000000 0.8512867180 7.2606378749 5.3681363535 39.9900820651 0.5080480625 0.7500000000 0.8655744120 -0.0013195672 1.7893787845 41.9926728515 -0.0006257393 0.2500000000 0.9089583773 7.1268348357 1.7893787845 42.5818519822 0.4986431972 0.2500000000 0.9216756106 10.8954445681 1.7893787845 44.8958582902 0.7625780649 0.2500000000 0.9717447686 3.3715758985 1.7893787845 44.8931657592 0.2355847154 0.2500000000 0.9717244089 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4401 0.0000 -0.0000 14.2770 -0.0000 0.0084 0.0000 0.8778 0.0000 -0.0000 7.1575 0.0000 -0.0001 -0.0000 0.1360 0.0033 -0.0000 46.1987 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.27697 a2= 7.15752 a3= 46.19868 a.u. a = 90.00000 b = 89.97627 g = 90.00000 deg. axis angle 19.07704 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4401 0.0000 -0.0000 14.2770 -0.0000 0.0084 0.0000 0.8778 0.0000 -0.0000 7.1575 0.0000 -0.0001 -0.0000 0.1360 0.0033 -0.0000 46.1987 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.330333082 5.368136353 12.082855819 0.000000000 2 8.447983319 5.368136353 10.658935651 0.000000000 3 3.841591155 1.789378784 9.328826294 0.000000000 4 10.524208771 1.789378784 9.155053624 0.000000000 5 0.089631728 1.789378784 6.870377536 0.000000000 6 7.024709341 1.789378784 6.211919836 0.000000000 7 0.009696292 5.368136353 4.206004645 0.000000000 8 7.158512380 5.368136353 3.620149919 0.000000000 9 3.389902648 5.368136353 1.306143611 0.000000000 10 10.913771318 5.368136353 1.308836142 0.000000000 11 9.955014134 1.789378784 34.119146082 0.000000000 12 5.837363897 1.789378784 35.543066250 0.000000000 13 10.443756061 5.368136353 36.873175606 0.000000000 14 3.761138446 5.368136353 37.046948277 0.000000000 15 -0.081255003 5.368136353 39.328299961 0.000000000 16 7.260637875 5.368136353 39.990082065 0.000000000 17 -0.001319567 1.789378784 41.992672852 0.000000000 18 7.126834836 1.789378784 42.581851982 0.000000000 19 10.895444568 1.789378784 44.895858290 0.000000000 20 3.371575899 1.789378784 44.893165759 0.000000000 === Symmetrized internal coordinates === 1 0.303155520 0.750000000 0.261519348 2 0.591585659 0.750000000 0.230676928 3 0.268957607 0.250000000 0.201909074 4 0.737029556 0.250000000 0.198113971 5 0.006190809 0.250000000 0.148713282 6 0.491951938 0.250000000 0.134425588 7 0.000625739 0.750000000 0.091041623 8 0.501356803 0.750000000 0.078324389 9 0.237421935 0.750000000 0.028255231 10 0.764415285 0.750000000 0.028275591 11 0.696844480 0.250000000 0.738480652 12 0.408414341 0.250000000 0.769323072 13 0.731042393 0.750000000 0.798090926 14 0.262970444 0.750000000 0.801886029 15 -0.006190809 0.750000000 0.851286718 16 0.508048062 0.750000000 0.865574412 17 -0.000625739 0.250000000 0.908958377 18 0.498643197 0.250000000 0.921675611 19 0.762578065 0.250000000 0.971744769 20 0.235584715 0.250000000 0.971724409 === Lattice parameters === a ,b ,c = 14.27697088 7.15751514 46.19867826 Bohr alpha,beta,gamma = 90.00000000 89.97626979 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 3.5788 0.0000 1.0000 0.0000 0.5000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 3.5788 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 59 KNXP,KNYP,KNZP = 19 10 59 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 59 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5117 40879 40879 !pwBS kgp_reduced = 40879 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40879 !kgp = 40879 !kgp_reduced = 40879 !|| ista_kngp, iend_kngp = 1, 2044, mp_kngp = 2044, kngp = 40879 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 627 n_rGpv = 19 10 59 mmdim = 38 20 118 !pwBS: g_list size = 38 20 118 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 115788800 122624064 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 54268096 125258880 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 0.1100 0.3292 0.0680 0.2500 0.3750 0.5000 0.5000 2 0.1100 0.1097 0.0680 0.2500 0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5123 5123 6378 !# JJT(=sum(iba)) = 10200 MEAN GRV = 3.99973938 !# pwbs kg_gamma = 0 ! iba( 1) = 5077, nbase( 5077, 1) = 6378 ! iba( 2) = 5123, nbase( 5123, 2) = 5772 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2044, mp_kgpm = 2044, kgpm = 40879 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5077 <> !|| ik = 2 iba( 2) = 5123 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002022469197 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2022469197D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40879 newldg = 13541 Ewald sum = 0.216321591320D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.90400 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 13 m_ES_WF_in_Rspace(1) 0.03300 42 3 4 15 m_ES_Vnonlocal_W 0.03300 8 4 5 11 betar_dot_Psi 0.03000 12 5 6 2 m_PP_vanderbilt_type 0.01700 2 6 7 16 evolve_WFs_in_subspace 0.01600 2 7 8 10 modified_gram_schmidt 0.01500 4 8 9 26 m_Force_term_drv_of_flmt 0.01500 1 9 10 4 m_PP_local_part 0.01100 1 10 11 12 energy_eigen_values 0.00900 4 11 12 22 m_CD_softpart 0.00700 1 12 13 23 m_CD_hardpart 0.00100 1 13 14 6 m_IS_structure_factor 0.00100 1 14 15 27 m_Force_term_drv_of_vlhxcQ 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 4108 102 1 1 ---- TOTAL ENERGY FOR 4108 -TH ITER= -48.211404976748 edel = 0.303932D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.331720551964 HA= 219.632742600268 XC= -21.949402895750 LO= -531.274741298895 NL= 17.727268027776 EW= 216.321591320363 PC= 0.000000000000 EN= -0.000583282474 PHYSICALLY CORRECT ENERGY = -48.211113335511 ### Warning(4202): Number of <> = 1676, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 4108) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05700 21.92 6 1 2 17 decide_correction_vector 0.05400 20.77 6 2 3 15 m_ES_Vnonlocal_W 0.04400 16.92 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04200 16.15 54 4 5 20 prepare_Hloc_phi 0.03900 15.00 6 5 6 11 betar_dot_Psi 0.03000 11.54 10 6 7 8 m_XC_cal_potential 0.02300 8.85 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.38 2 8 9 22 m_CD_softpart 0.00800 3.08 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.31 6 10 Total cputime of ( 4108 )-th iteration 0.26000 / 890.685 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4109 102 1 2 ---- TOTAL ENERGY FOR 4109 -TH ITER= -75.947728628356 edel = -0.277363D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.818518963319 HA= 310.674002527792 XC= -24.289465600494 LO= -632.122647138699 NL= 20.650358978786 EW= 216.321591320363 PC= 0.000000000000 EN= -0.000087679422 PHYSICALLY CORRECT ENERGY = -75.947684788645 ### Warning(4202): Number of <> = 213, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4110 102 1 3 ---- TOTAL ENERGY FOR 4110 -TH ITER= -77.688450315720 edel = -0.174072D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.690825401867 HA= 310.090531205138 XC= -24.381208097103 LO= -631.044820213782 NL= 19.634630067797 EW= 216.321591320363 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 4110) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06200 22.79 6 1 2 17 decide_correction_vector 0.05500 20.22 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 16.18 54 3 4 15 m_ES_Vnonlocal_W 0.04200 15.44 8 4 5 20 prepare_Hloc_phi 0.04000 14.71 6 5 6 11 betar_dot_Psi 0.03100 11.40 10 6 7 8 m_XC_cal_potential 0.02900 10.66 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.15 2 8 9 22 m_CD_softpart 0.00800 2.94 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.57 6 10 Total cputime of ( 4110 )-th iteration 0.27200 / 891.218 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4111 102 1 4 ---- TOTAL ENERGY FOR 4111 -TH ITER= -78.170183541095 edel = -0.481733D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.211996817061 HA= 306.796694417773 XC= -24.273638212537 LO= -627.135594687502 NL= 18.908766803748 EW= 216.321591320363 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 4111) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.31 6 1 2 17 decide_correction_vector 0.05500 21.15 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 16.92 54 3 4 15 m_ES_Vnonlocal_W 0.04300 16.54 8 4 5 20 prepare_Hloc_phi 0.03900 15.00 6 5 6 11 betar_dot_Psi 0.03100 11.92 10 6 7 8 m_XC_cal_potential 0.02400 9.23 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.00 2 8 9 22 m_CD_softpart 0.00800 3.08 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.31 6 10 Total cputime of ( 4111 )-th iteration 0.26000 / 891.478 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4112 102 1 5 ---- TOTAL ENERGY FOR 4112 -TH ITER= -78.424598370884 edel = -0.254415D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.365881180662 HA= 302.484801831267 XC= -23.974910660437 LO= -621.290965962156 NL= 17.669003919418 EW= 216.321591320363 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4113 102 1 6 ---- TOTAL ENERGY FOR 4113 -TH ITER= -78.463170152694 edel = -0.385718D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.352538535086 HA= 301.554402647859 XC= -23.968442592799 LO= -620.333125697575 NL= 17.609865634371 EW= 216.321591320363 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4114 102 1 7 ---- TOTAL ENERGY FOR 4114 -TH ITER= -78.522952966069 edel = -0.597828D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.322451922705 HA= 299.293984675551 XC= -23.958235436507 LO= -617.994727422846 NL= 17.491981974666 EW= 216.321591320363 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4115 102 1 8 ---- TOTAL ENERGY FOR 4115 -TH ITER= -78.537542615735 edel = -0.145896D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.290229109725 HA= 298.621713866178 XC= -23.946222307803 LO= -617.284115514018 NL= 17.459260909820 EW= 216.321591320363 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4116 102 1 9 ---- TOTAL ENERGY FOR 4116 -TH ITER= -78.571714580226 edel = -0.341720D-01 : SOLVER = SUBMAT + RMM3 KI= 30.208218698991 HA= 296.526225782250 XC= -23.914185286842 LO= -615.153449886958 NL= 17.439884791970 EW= 216.321591320363 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1134, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 4116) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 24.84 8 1 2 11 betar_dot_Psi 0.03100 19.25 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 16.77 36 3 4 8 m_XC_cal_potential 0.02400 14.91 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.70 2 5 6 22 m_CD_softpart 0.00700 4.35 1 6 7 12 energy_eigen_values 0.00600 3.73 2 7 8 10 modified_gram_schmidt 0.00200 1.24 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 4116 )-th iteration 0.16100 / 892.682 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4117 102 1 10 ---- TOTAL ENERGY FOR 4117 -TH ITER= -78.585327226010 edel = -0.136126D-01 : SOLVER = SUBMAT + RMM3 KI= 30.172820901827 HA= 295.242657731983 XC= -23.901207729021 LO= -613.849187629653 NL= 17.427998178491 EW= 216.321591320363 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 767, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4118 102 1 11 ---- TOTAL ENERGY FOR 4118 -TH ITER= -78.592027462351 edel = -0.670024D-02 : SOLVER = SUBMAT + RMM3 KI= 30.166200155225 HA= 294.752808219583 XC= -23.898652291505 LO= -613.357076177331 NL= 17.423101311314 EW= 216.321591320363 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3709, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4119 102 1 12 ---- TOTAL ENERGY FOR 4119 -TH ITER= -78.598250817067 edel = -0.622335D-02 : SOLVER = SUBMAT + RMM3 KI= 30.134582942893 HA= 293.308839900960 XC= -23.886395300588 LO= -611.880246653252 NL= 17.403376972557 EW= 216.321591320363 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4341, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4120 102 1 13 ---- TOTAL ENERGY FOR 4120 -TH ITER= -78.603375952890 edel = -0.512514D-02 : SOLVER = SUBMAT + RMM3 KI= 30.100251533846 HA= 292.039393303548 XC= -23.872336775504 LO= -610.588050254510 NL= 17.395774919367 EW= 216.321591320363 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4348, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4121 102 1 14 ---- TOTAL ENERGY FOR 4121 -TH ITER= -78.602952331192 edel = 0.423622D-03 : SOLVER = SUBMAT + RMM3 KI= 30.080952565093 HA= 291.351802303767 XC= -23.863527963111 LO= -609.884501881851 NL= 17.390731324548 EW= 216.321591320363 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2884, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4122 102 1 15 ---- TOTAL ENERGY FOR 4122 -TH ITER= -78.604388073619 edel = -0.143574D-02 : SOLVER = SUBMAT + RMM3 KI= 30.078875170050 HA= 292.035871428519 XC= -23.863773549465 LO= -610.558321688559 NL= 17.381369245472 EW= 216.321591320363 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2145, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4123 102 1 16 ---- TOTAL ENERGY FOR 4123 -TH ITER= -78.604327211069 edel = 0.608625D-04 : SOLVER = SUBMAT + RMM3 KI= 30.075820393684 HA= 292.203853595207 XC= -23.862892679477 LO= -610.723428489011 NL= 17.380728648165 EW= 216.321591320363 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4124 102 1 17 ---- TOTAL ENERGY FOR 4124 -TH ITER= -78.604347758995 edel = -0.205479D-04 : SOLVER = SUBMAT + RMM3 KI= 30.076296371613 HA= 292.219480675075 XC= -23.863575741028 LO= -610.740772794250 NL= 17.382632409231 EW= 216.321591320363 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4125 102 1 18 ---- TOTAL ENERGY FOR 4125 -TH ITER= -78.604460223537 edel = -0.112465D-03 : SOLVER = SUBMAT + RMM3 KI= 30.070560032148 HA= 292.097620450476 XC= -23.861294146072 LO= -610.612519430857 NL= 17.379581550405 EW= 216.321591320363 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4126 102 1 19 ---- TOTAL ENERGY FOR 4126 -TH ITER= -78.604558571331 edel = -0.983478D-04 : SOLVER = SUBMAT + RMM3 KI= 30.067490076681 HA= 291.962953035913 XC= -23.859981508527 LO= -610.475622491076 NL= 17.379010995315 EW= 216.321591320363 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4127 102 1 20 ---- TOTAL ENERGY FOR 4127 -TH ITER= -78.604581426099 edel = -0.228548D-04 : SOLVER = SUBMAT + RMM3 KI= 30.064511944839 HA= 291.821873466672 XC= -23.858750532310 LO= -610.331384407837 NL= 17.377576782174 EW= 216.321591320363 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4128 102 1 21 ---- TOTAL ENERGY FOR 4128 -TH ITER= -78.604587954709 edel = -0.652861D-05 : SOLVER = SUBMAT + RMM3 KI= 30.066066434964 HA= 291.832297514029 XC= -23.859375638050 LO= -610.344042378430 NL= 17.378874792414 EW= 216.321591320363 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4129 102 1 22 ---- TOTAL ENERGY FOR 4129 -TH ITER= -78.604588984429 edel = -0.102972D-05 : SOLVER = SUBMAT + RMM3 KI= 30.065915646912 HA= 291.827182831001 XC= -23.859286306658 LO= -610.338749281613 NL= 17.378756805566 EW= 216.321591320363 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4130 102 1 23 ---- TOTAL ENERGY FOR 4130 -TH ITER= -78.604589712101 edel = -0.727671D-06 : SOLVER = SUBMAT + RMM3 KI= 30.066064071838 HA= 291.832245704746 XC= -23.859351555822 LO= -610.344010490647 NL= 17.378871237422 EW= 216.321591320363 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4131 102 1 24 ---- TOTAL ENERGY FOR 4131 -TH ITER= -78.604590426431 edel = -0.714330D-06 : SOLVER = SUBMAT + RMM3 KI= 30.066059612772 HA= 291.840216545579 XC= -23.859350939312 LO= -610.351962723497 NL= 17.378855757664 EW= 216.321591320363 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4132 102 1 25 ---- TOTAL ENERGY FOR 4132 -TH ITER= -78.604590765509 edel = -0.339078D-06 : SOLVER = SUBMAT + RMM3 KI= 30.066181609659 HA= 291.851361228112 XC= -23.859401941432 LO= -610.363167145622 NL= 17.378844163411 EW= 216.321591320363 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4133 102 1 26 ---- TOTAL ENERGY FOR 4133 -TH ITER= -78.604590835465 edel = -0.699553D-07 : SOLVER = SUBMAT + RMM3 KI= 30.066026278187 HA= 291.848412897160 XC= -23.859337912476 LO= -610.360011242949 NL= 17.378727824251 EW= 216.321591320363 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4134 102 1 27 ---- TOTAL ENERGY FOR 4134 -TH ITER= -78.604590869836 edel = -0.343711D-07 : SOLVER = SUBMAT + RMM3 KI= 30.066071489004 HA= 291.851888639049 XC= -23.859356122649 LO= -610.363537241142 NL= 17.378751045539 EW= 216.321591320363 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4135 102 1 28 ---- TOTAL ENERGY FOR 4135 -TH ITER= -78.604590880663 edel = -0.108273D-07 : SOLVER = SUBMAT + RMM3 KI= 30.066094689175 HA= 291.852733054408 XC= -23.859365573566 LO= -610.364413092042 NL= 17.378768720999 EW= 216.321591320363 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4136 102 1 29 ---- TOTAL ENERGY FOR 4136 -TH ITER= -78.604590904046 edel = -0.233831D-07 : SOLVER = SUBMAT + RMM3 KI= 30.066065560055 HA= 291.850267626555 XC= -23.859353967409 LO= -610.361922713772 NL= 17.378761270162 EW= 216.321591320363 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4137 102 1 30 ---- TOTAL ENERGY FOR 4137 -TH ITER= -78.604590919915 edel = -0.158687D-07 : SOLVER = SUBMAT + RMM3 KI= 30.066053074258 HA= 291.849824061970 XC= -23.859348596980 LO= -610.361464037042 NL= 17.378753257517 EW= 216.321591320363 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4138 102 1 31 ---- TOTAL ENERGY FOR 4138 -TH ITER= -78.604590923106 edel = -0.319119D-08 : SOLVER = SUBMAT + RMM3 KI= 30.066050675474 HA= 291.849983832578 XC= -23.859347692785 LO= -610.361618976220 NL= 17.378749917484 EW= 216.321591320363 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 4138) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 23.56 8 1 2 8 m_XC_cal_potential 0.03400 19.54 2 2 3 11 betar_dot_Psi 0.03200 18.39 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02700 15.52 36 4 5 16 evolve_WFs_in_subspace 0.01200 6.90 2 5 6 22 m_CD_softpart 0.00800 4.60 1 6 7 10 modified_gram_schmidt 0.00400 2.30 2 7 8 12 energy_eigen_values 0.00400 2.30 2 8 9 25 m_CD_mix_pulay 0.00200 1.15 1 9 10 23 m_CD_hardpart 0.00100 0.57 1 10 Total cputime of ( 4138 )-th iteration 0.17400 / 896.255 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4139 102 1 32 ---- TOTAL ENERGY FOR 4139 -TH ITER= -78.604590924107 edel = -0.100096D-08 : SOLVER = SUBMAT + RMM3 KI= 30.066043270150 HA= 291.849726343880 XC= -23.859344993967 LO= -610.361354700592 NL= 17.378747836059 EW= 216.321591320363 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1001D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.101417052238D-02 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 4139 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.330333 5.368136 12.082856 -0.000271 0.000000 0.000977 0.001014 !forc 2 11 9.955014 1.789379 34.119146 0.000271 0.000000 -0.000977 0.001014 !forc 3 2 8.447983 5.368136 10.658936 -0.000312 0.000000 0.000709 0.000775 !forc 4 12 5.837364 1.789379 35.543066 0.000312 0.000000 -0.000709 0.000775 !forc 5 3 3.841591 1.789379 9.328826 -0.000168 0.000000 0.000688 0.000708 !forc 6 13 10.443756 5.368136 36.873176 0.000168 0.000000 -0.000688 0.000708 !forc 7 4 10.524209 1.789379 9.155054 -0.000168 0.000000 0.000602 0.000625 !forc 8 14 3.761138 5.368136 37.046948 0.000168 0.000000 -0.000602 0.000625 !forc 9 5 0.089632 1.789379 6.870378 -0.000073 0.000000 0.000532 0.000537 !forc 10 15 -0.081255 5.368136 39.328300 0.000073 0.000000 -0.000532 0.000537 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 40879 newldg = 13541 Ewald sum = 0.216137364090D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 4139) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04300 20.57 8 1 2 11 betar_dot_Psi 0.03700 17.70 12 2 3 8 m_XC_cal_potential 0.03500 16.75 3 3 4 13 m_ES_WF_in_Rspace(1) 0.03100 14.83 42 4 5 26 m_Force_term_drv_of_flmt 0.01600 7.66 1 5 6 16 evolve_WFs_in_subspace 0.01200 5.74 2 6 7 12 energy_eigen_values 0.01000 4.78 4 7 8 22 m_CD_softpart 0.00700 3.35 1 8 9 10 modified_gram_schmidt 0.00600 2.87 4 9 10 25 m_CD_mix_pulay 0.00200 0.96 1 10 Total cputime of ( 4139 )-th iteration 0.20900 / 896.464 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4140 102 2 1 ---- TOTAL ENERGY FOR 4140 -TH ITER= -78.604612773893 edel = -0.218498D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.062833154389 HA= 291.667805899626 XC= -23.858035621022 LO= -609.992249632541 NL= 17.377669335829 EW= 216.137364089826 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 4140) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.22 6 1 2 17 decide_correction_vector 0.05600 21.46 6 2 3 15 m_ES_Vnonlocal_W 0.04200 16.09 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04000 15.33 54 4 5 20 prepare_Hloc_phi 0.03900 14.94 6 5 6 11 betar_dot_Psi 0.03200 12.26 10 6 7 8 m_XC_cal_potential 0.02300 8.81 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.36 2 8 9 22 m_CD_softpart 0.00800 3.07 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.68 6 10 Total cputime of ( 4140 )-th iteration 0.26100 / 896.725 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4141 102 2 2 ---- TOTAL ENERGY FOR 4141 -TH ITER= -78.604612845797 edel = -0.719038D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.062736831491 HA= 291.659765593987 XC= -23.858003769988 LO= -609.984269997111 NL= 17.377794405999 EW= 216.137364089826 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4142 102 2 3 ---- TOTAL ENERGY FOR 4142 -TH ITER= -78.604612917434 edel = -0.716370D-07 : SOLVER = SUBMAT + RMM3 KI= 30.062789209926 HA= 291.661584689678 XC= -23.858024954430 LO= -609.986165814652 NL= 17.377839862218 EW= 216.137364089826 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 4142) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.47 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03000 18.63 36 2 3 11 betar_dot_Psi 0.03000 18.63 10 3 4 8 m_XC_cal_potential 0.02300 14.29 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.70 2 5 6 22 m_CD_softpart 0.00700 4.35 1 6 7 12 energy_eigen_values 0.00600 3.73 2 7 8 10 modified_gram_schmidt 0.00300 1.86 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 4142 )-th iteration 0.16100 / 897.147 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4143 102 2 4 ---- TOTAL ENERGY FOR 4143 -TH ITER= -78.604612969436 edel = -0.520019D-07 : SOLVER = SUBMAT + RMM3 KI= 30.062840540982 HA= 291.663929469455 XC= -23.858042741169 LO= -609.988569812576 NL= 17.377865484046 EW= 216.137364089826 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4144 102 2 5 ---- TOTAL ENERGY FOR 4144 -TH ITER= -78.604613004221 edel = -0.347853D-07 : SOLVER = SUBMAT + RMM3 KI= 30.062918981202 HA= 291.668189403307 XC= -23.858071171305 LO= -609.992939711485 NL= 17.377925404233 EW= 216.137364089826 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4145 102 2 6 ---- TOTAL ENERGY FOR 4145 -TH ITER= -78.604613005929 edel = -0.170770D-08 : SOLVER = SUBMAT + RMM3 KI= 30.062917665099 HA= 291.668115674467 XC= -23.858069947811 LO= -609.992866077438 NL= 17.377925589927 EW= 216.137364089826 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1708D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.951853239226D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 4145 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.329383 5.368136 12.086276 -0.000271 0.000000 0.000912 0.000952 !forc 2 11 9.955964 1.789379 34.115726 0.000271 0.000000 -0.000912 0.000952 !forc 3 2 8.446890 5.368136 10.661416 -0.000283 0.000000 0.000676 0.000733 !forc 4 12 5.838457 1.789379 35.540586 0.000283 0.000000 -0.000676 0.000733 !forc 5 3 3.841005 1.789379 9.331235 -0.000128 0.000000 0.000686 0.000698 !forc 6 13 10.444343 5.368136 36.870767 0.000128 0.000000 -0.000686 0.000698 !forc 7 4 10.523622 1.789379 9.157161 -0.000187 0.000000 0.000590 0.000619 !forc 8 14 3.761726 5.368136 37.044840 0.000187 0.000000 -0.000590 0.000619 !forc 9 5 0.089375 1.789379 6.872240 -0.000098 0.000000 0.000483 0.000493 !forc 10 15 -0.080999 5.368136 39.326437 0.000098 0.000000 -0.000483 0.000493 STRESS TENSOR KI 0.0042090771 0.0000000000 0.0000049904 0.0000000000 0.0042464400 0.0000000000 0.0000049904 0.0000000000 0.0042804890 STRESS TENSOR G1 -0.0004179375 -0.0000000000 -0.0000044489 -0.0000000000 -0.0004163326 0.0000000000 -0.0000044489 0.0000000000 -0.0004274203 STRESS TENSOR G2 0.0002962576 0.0000000000 0.0000029570 0.0000000000 0.0002962062 0.0000000000 0.0000029570 0.0000000000 0.0003019255 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014266168 -0.0000000000 0.0000000000 -0.0000000000 -0.0014266168 0.0000000000 0.0000000000 0.0000000000 -0.0014266168 STRESS TENSOR XC -0.0015482968 -0.0000000000 -0.0000014918 -0.0000000000 -0.0015467433 0.0000000000 -0.0000014918 0.0000000000 -0.0015521116 STRESS TENSOR LO -0.1247495866 -0.0000000000 0.0006612007 -0.0000000000 -0.1267458176 0.0000000000 0.0006612007 0.0000000000 0.1203876424 STRESS TENSOR HA 0.0602572854 0.0000000000 -0.0001509028 0.0000000000 0.0610878187 0.0000000000 -0.0001509028 0.0000000000 -0.0595631703 STRESS TENSOR NL 0.0051603029 0.0000000000 -0.0000537134 0.0000000000 0.0051675155 0.0000000000 -0.0000537134 0.0000000000 0.0051336942 STRESS TENSOR EW 0.0566660582 0.0000000000 -0.0004644336 0.0000000000 0.0578075191 0.0000000000 -0.0004644336 0.0000000000 -0.0686908154 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000051598 0.0000000000 -0.0000043505 0.0000000000 0.0000167325 0.0000000000 -0.0000043505 0.0000000000 -0.0000042718 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000051598 0.0000000000 -0.0000043505 0.0000000000 0.0000167325 0.0000000000 -0.0000043505 0.0000000000 -0.0000042718 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.32938344 5.36813635 12.08627603 0.3030890 0.7500000 0.2615934 !ion 2 8.44688991 5.36813635 10.66141620 0.5915090 0.7500000 0.2307306 !ion 3 3.84100461 1.78937878 9.33123510 0.2689165 0.2500000 0.2019612 !ion 4 10.52362169 1.78937878 9.15716150 0.7369884 0.2500000 0.1981596 !ion 5 0.08937548 1.78937878 6.87224020 0.0061728 0.2500000 0.1487536 !ion 6 7.02432574 1.78937878 6.21359946 0.4919250 0.2500000 0.1344619 !ion 7 0.00945388 5.36813635 4.20697590 0.0006087 0.7500000 0.0910626 !ion 8 7.15826355 5.36813635 3.62091839 0.5013394 0.7500000 0.0783410 !ion 9 3.38991536 5.36813635 1.30655500 0.2374228 0.7500000 0.0282641 !ion 10 10.91375256 5.36813635 1.30932876 0.7644140 0.7500000 0.0282863 !ion 11 9.95596378 1.78937878 34.11572587 0.6969110 0.2500000 0.7384066 !ion 12 5.83845731 1.78937878 35.54058570 0.4084910 0.2500000 0.7692694 !ion 13 10.44434261 5.36813635 36.87076680 0.7310835 0.7500000 0.7980388 !ion 14 3.76172553 5.36813635 37.04484041 0.2630116 0.7500000 0.8018404 !ion 15 -0.08099876 5.36813635 39.32643729 -0.0061728 0.7500000 0.8512464 !ion 16 7.26102148 5.36813635 39.98840244 0.5080750 0.7500000 0.8655381 !ion 17 -0.00107715 1.78937878 41.99170160 -0.0006087 0.2500000 0.9089374 !ion 18 7.12708367 1.78937878 42.58108351 0.4986606 0.2500000 0.9216590 !ion 19 10.89543186 1.78937878 44.89544690 0.7625772 0.2500000 0.9717359 !ion 20 3.37159465 1.78937878 44.89267314 0.2355860 0.2500000 0.9717137 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05503091 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.004930 0.015873 0.022737 0.070110 0.081365 0.098001 ik = 2 0.028767 0.041798 0.048432 0.098742 0.100392 0.129851 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.04100 8 2 3 11 betar_dot_Psi 0.03100 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02600 36 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01500 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00400 2 8 9 10 modified_gram_schmidt 0.00400 2 9 10 23 m_CD_hardpart 0.00100 1 10 11 28 m_Force_term_Elocal_and_Epc 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303089 0.750000 0.261593 4.3294 5.3681 12.0863 1 1 1 !** 2 0.591509 0.750000 0.230731 8.4469 5.3681 10.6614 1 1 1 !** 3 0.268916 0.250000 0.201961 3.8410 1.7894 9.3312 1 1 1 !** 4 0.736988 0.250000 0.198160 10.5236 1.7894 9.1572 1 1 1 !** 5 0.006173 0.250000 0.148754 0.0894 1.7894 6.8722 1 1 1 !** 6 0.491925 0.250000 0.134462 7.0243 1.7894 6.2136 1 1 1 !** 7 0.000609 0.750000 0.091063 0.0095 5.3681 4.2070 1 1 1 !** 8 0.501339 0.750000 0.078341 7.1583 5.3681 3.6209 1 1 1 !** 9 0.237423 0.750000 0.028264 3.3899 5.3681 1.3066 1 1 1 !** 10 0.764414 0.750000 0.028286 10.9138 5.3681 1.3093 1 1 1 !** 11 0.696911 0.250000 0.738407 9.9560 1.7894 34.1157 1 1 1 !** 12 0.408491 0.250000 0.769269 5.8385 1.7894 35.5406 1 1 1 !** 13 0.731084 0.750000 0.798039 10.4443 5.3681 36.8708 1 1 1 !** 14 0.263012 0.750000 0.801840 3.7617 5.3681 37.0448 1 1 1 !** 15 -0.006173 0.750000 0.851246 -0.0810 5.3681 39.3264 1 1 1 !** 16 0.508075 0.750000 0.865538 7.2610 5.3681 39.9884 1 1 1 !** 17 -0.000609 0.250000 0.908937 -0.0011 1.7894 41.9917 1 1 1 !** 18 0.498661 0.250000 0.921659 7.1271 1.7894 42.5811 1 1 1 !** 19 0.762577 0.250000 0.971736 10.8954 1.7894 44.8954 1 1 1 !** 20 0.235586 0.250000 0.971714 3.3716 1.7894 44.8927 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2769704913 -0.0000000000 0.0033244039 b_vector -0.0000000000 7.1575151379 -0.0000000000 c_vector 0.0083767249 0.0000000000 46.1986774970 -- stress tensor obtained from iteration_unit_cell 102 -- -0.0000051598 0.0000000000 -0.0000043505 0.0000000000 0.0000167325 0.0000000000 -0.0000043505 0.0000000000 -0.0000042718 -- current cps and pos -- 4.3293834399 5.3681363535 12.0862760266 0.3030889604 0.7500000000 0.2615933852 8.4468899102 5.3681363535 10.6614162040 0.5915090424 0.7500000000 0.2307306262 3.8410046101 1.7893787845 9.3312351005 0.2689164931 0.2500000000 0.2019612166 10.5236216906 1.7893787845 9.1571614958 0.7369884086 0.2500000000 0.1981595999 0.0893754802 1.7893787845 6.8722402036 0.0061728370 0.2500000000 0.1487536019 7.0243257390 1.7893787845 6.2135994587 0.4919250476 0.2500000000 0.1344619465 0.0094538798 5.3681363535 4.2069759014 0.0006087477 0.7500000000 0.0910626474 7.1582635491 5.3681363535 3.6209183941 0.5013393641 0.7500000000 0.0783410248 3.3899153575 5.3681363535 1.3065549978 0.2374228201 0.7500000000 0.0282641361 10.9137525641 5.3681363535 1.3093287575 0.7644139648 0.7500000000 0.0282862542 9.9559637763 1.7893787845 34.1157258743 0.6969110396 0.2500000000 0.7384066148 5.8384573060 1.7893787845 35.5405856969 0.4084909576 0.2500000000 0.7692693738 10.4443426061 5.3681363535 36.8707668004 0.7310835069 0.7500000000 0.7980387834 3.7617255256 5.3681363535 37.0448404051 0.2630115914 0.7500000000 0.8018404001 -0.0809987553 5.3681363535 39.3264372934 -0.0061728370 0.7500000000 0.8512463981 7.2610214772 5.3681363535 39.9884024422 0.5080749524 0.7500000000 0.8655380535 -0.0010771549 1.7893787845 41.9917015955 -0.0006087477 0.2500000000 0.9089373526 7.1270836671 1.7893787845 42.5810835068 0.4986606359 0.2500000000 0.9216589752 10.8954318587 1.7893787845 44.8954469031 0.7625771799 0.2500000000 0.9717358639 3.3715946521 1.7893787845 44.8926731433 0.2355860352 0.2500000000 0.9717137458 -- max. stress : 0.0000167325 -- -- force acting on the unit cell -- a_vector -0.0000736807 -0.0000000000 -0.0000621266 b_vector 0.0000000000 0.0001197629 0.0000000000 c_vector -0.0002010319 0.0000000000 -0.0001973867 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0007474894 -0.0000000000 0.0008846226 b_vector -0.0000000000 -0.0007786745 0.0000000000 c_vector 0.0028719951 0.0000000000 -0.0098305796 max: 0.0098305796 -- new lattice -- a_vector 14.2777179807 -0.0000000000 0.0042090265 b_vector -0.0000000000 7.1567364635 -0.0000000000 c_vector 0.0112487200 0.0000000000 46.1888469173 -- new cps and pos -- 4.3303612906 5.3675523476 12.0839725313 0.3030889604 0.7500000000 0.2615933852 8.4479947142 5.3675523476 10.6596712504 0.5915090424 0.7500000000 0.2307306262 3.8417856540 1.7891841159 9.3294875943 0.2689164931 0.2500000000 0.2019612166 10.5247416951 1.7891841159 9.1558654287 0.7369884086 0.2500000000 0.1981595999 0.0898073139 1.7891841159 6.8707833301 0.0061728370 0.2500000000 0.1487536019 7.0250796219 1.7891841159 6.2127127878 0.4919250476 0.2500000000 0.1344619465 0.0097158663 5.3675523476 4.2060812413 0.0006087477 0.7500000000 0.0910626474 7.1588632900 5.3675523476 3.6205917526 0.5013393641 0.7500000000 0.0783410248 3.3901740030 5.3675523476 1.3064871745 0.2374228201 0.7500000000 0.0282641361 10.9144051935 5.3675523476 1.3097269051 0.7644139648 0.7500000000 0.0282862542 9.9586054101 1.7891841159 34.1090834125 0.6969110396 0.2500000000 0.7384066148 5.8409719865 1.7891841159 35.5333846934 0.4084909576 0.2500000000 0.7692693738 10.4471810467 5.3675523476 36.8635683496 0.7310835069 0.7500000000 0.7980387834 3.7642250056 5.3675523476 37.0371905152 0.2630115914 0.7500000000 0.8018404001 -0.0785585939 5.3675523476 39.3180635873 -0.0061728370 0.7500000000 0.8512463981 7.2638870788 5.3675523476 39.9803431560 0.5080749524 0.7500000000 0.8655380535 0.0015328537 1.7891841159 41.9827656760 -0.0006087477 0.2500000000 0.9089373526 7.1301034107 1.7891841159 42.5724641913 0.4986606359 0.2500000000 0.9216589752 10.8987926977 1.7891841159 44.8865687693 0.7625771799 0.2500000000 0.9717358639 3.3745615072 1.7891841159 44.8833290387 0.2355860352 0.2500000000 0.9717137458 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4401 0.0000 -0.0000 14.2777 -0.0000 0.0112 0.0000 0.8779 0.0000 -0.0000 7.1567 0.0000 -0.0001 -0.0000 0.1360 0.0042 -0.0000 46.1888 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.27772 a2= 7.15674 a3= 46.18885 a.u. a = 90.00000 b = 89.96916 g = 90.00000 deg. axis angle 19.08367 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4401 0.0000 -0.0000 14.2777 -0.0000 0.0112 0.0000 0.8779 0.0000 -0.0000 7.1567 0.0000 -0.0001 -0.0000 0.1360 0.0042 -0.0000 46.1888 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.330361291 5.367552348 12.083972531 0.000000000 2 8.447994714 5.367552348 10.659671250 0.000000000 3 3.841785654 1.789184116 9.329487594 0.000000000 4 10.524741695 1.789184116 9.155865429 0.000000000 5 0.089807314 1.789184116 6.870783330 0.000000000 6 7.025079622 1.789184116 6.212712788 0.000000000 7 0.009715866 5.367552348 4.206081241 0.000000000 8 7.158863290 5.367552348 3.620591753 0.000000000 9 3.390174003 5.367552348 1.306487175 0.000000000 10 10.914405193 5.367552348 1.309726905 0.000000000 11 9.958605410 1.789184116 34.109083413 0.000000000 12 5.840971986 1.789184116 35.533384693 0.000000000 13 10.447181047 5.367552348 36.863568350 0.000000000 14 3.764225006 5.367552348 37.037190515 0.000000000 15 -0.078558594 5.367552348 39.318063587 0.000000000 16 7.263887079 5.367552348 39.980343156 0.000000000 17 0.001532854 1.789184116 41.982765676 0.000000000 18 7.130103411 1.789184116 42.572464191 0.000000000 19 10.898792698 1.789184116 44.886568769 0.000000000 20 3.374561507 1.789184116 44.883329039 0.000000000 === Symmetrized internal coordinates === 1 0.303088960 0.750000000 0.261593385 2 0.591509042 0.750000000 0.230730626 3 0.268916493 0.250000000 0.201961217 4 0.736988409 0.250000000 0.198159600 5 0.006172837 0.250000000 0.148753602 6 0.491925048 0.250000000 0.134461946 7 0.000608748 0.750000000 0.091062647 8 0.501339364 0.750000000 0.078341025 9 0.237422820 0.750000000 0.028264136 10 0.764413965 0.750000000 0.028286254 11 0.696911040 0.250000000 0.738406615 12 0.408490958 0.250000000 0.769269374 13 0.731083507 0.750000000 0.798038783 14 0.263011591 0.750000000 0.801840400 15 -0.006172837 0.750000000 0.851246398 16 0.508074952 0.750000000 0.865538054 17 -0.000608748 0.250000000 0.908937353 18 0.498660636 0.250000000 0.921658975 19 0.762577180 0.250000000 0.971735864 20 0.235586035 0.250000000 0.971713746 === Lattice parameters === a ,b ,c = 14.27771860 7.15673646 46.18884829 Bohr alpha,beta,gamma = 90.00000000 89.96915571 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 3.5784 0.0000 1.0000 0.0000 0.5000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 3.5784 -0.0000 -1.0000 -0.0000 0.5000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 59 KNXP,KNYP,KNZP = 19 10 59 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 59 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5117 40857 40857 !pwBS kgp_reduced = 40857 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40857 !kgp = 40857 !kgp_reduced = 40857 !|| ista_kngp, iend_kngp = 1, 2043, mp_kngp = 2043, kngp = 40857 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 627 n_rGpv = 19 10 59 mmdim = 38 20 118 !pwBS: g_list size = 38 20 118 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 125948480 124537792 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 125208960 59083776 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 0.1100 0.3292 0.0680 0.2500 0.3750 0.5000 0.5000 2 0.1100 0.1097 0.0680 0.2500 0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5122 5122 6378 !# JJT(=sum(iba)) = 10199 MEAN GRV = 3.99883100 !# pwbs kg_gamma = 0 ! iba( 1) = 5077, nbase( 5077, 1) = 6378 ! iba( 2) = 5122, nbase( 5122, 2) = 5768 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2043, mp_kgpm = 2043, kgpm = 40857 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5077 <> !|| ik = 2 iba( 2) = 5122 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002023013888 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2023013888D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40857 newldg = 13537 Ewald sum = 0.216084311677D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.91100 1 1 2 8 m_XC_cal_potential 0.08700 4 2 3 15 m_ES_Vnonlocal_W 0.04100 8 3 4 11 betar_dot_Psi 0.03700 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03200 42 5 6 2 m_PP_vanderbilt_type 0.01700 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 16 evolve_WFs_in_subspace 0.01500 2 8 9 4 m_PP_local_part 0.01000 1 9 10 12 energy_eigen_values 0.01000 4 10 11 10 modified_gram_schmidt 0.00700 4 11 12 22 m_CD_softpart 0.00700 1 12 13 23 m_CD_hardpart 0.00100 1 13 14 28 m_Force_term_Elocal_and_Epc 0.00100 1 14 15 30 m_CD_wd_chgq 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 4146 103 1 1 ---- TOTAL ENERGY FOR 4146 -TH ITER= -47.891180837181 edel = 0.307134D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.663719345712 HA= 222.416521563198 XC= -21.870347460114 LO= -533.594563360215 NL= 17.409473071894 EW= 216.084311676768 PC= 0.000000000000 EN= -0.000295674425 PHYSICALLY CORRECT ENERGY = -47.891032999969 ### Warning(4202): Number of <> = 1263, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 4146) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 21.56 6 1 2 17 decide_correction_vector 0.05400 20.07 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 15.61 54 3 4 15 m_ES_Vnonlocal_W 0.04200 15.61 8 4 5 20 prepare_Hloc_phi 0.04000 14.87 6 5 6 8 m_XC_cal_potential 0.03400 12.64 2 6 7 11 betar_dot_Psi 0.02900 10.78 10 7 8 16 evolve_WFs_in_subspace 0.01200 4.46 2 8 9 22 m_CD_softpart 0.00800 2.97 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.60 6 10 Total cputime of ( 4146 )-th iteration 0.26900 / 899.016 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4147 103 1 2 ---- TOTAL ENERGY FOR 4147 -TH ITER= -76.054863599156 edel = -0.281637D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.794505006097 HA= 309.643604581258 XC= -24.284275197017 LO= -630.976331273316 NL= 20.683321607055 EW= 216.084311676768 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 127, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4148 103 1 3 ---- TOTAL ENERGY FOR 4148 -TH ITER= -77.757887519329 edel = -0.170302D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.677013816970 HA= 308.901217499825 XC= -24.390256563854 LO= -629.703141533725 NL= 19.672967584688 EW= 216.084311676768 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4149 103 1 4 ---- TOTAL ENERGY FOR 4149 -TH ITER= -78.201956569397 edel = -0.444069D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.223222098810 HA= 305.698424480088 XC= -24.282187302442 LO= -625.864779154609 NL= 18.939051631987 EW= 216.084311676768 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4150 103 1 5 ---- TOTAL ENERGY FOR 4150 -TH ITER= -78.430730909072 edel = -0.228774D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.373565261882 HA= 302.165120365881 XC= -23.978402346260 LO= -620.760732641710 NL= 17.685406774366 EW= 216.084311676768 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4151 103 1 6 ---- TOTAL ENERGY FOR 4151 -TH ITER= -78.462212268393 edel = -0.314814D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.353020990093 HA= 301.382507965198 XC= -23.968886108078 LO= -619.928696116883 NL= 17.615529324510 EW= 216.084311676768 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4152 103 1 7 ---- TOTAL ENERGY FOR 4152 -TH ITER= -78.524986270331 edel = -0.627740D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.328213630069 HA= 298.977441742137 XC= -23.960631619236 LO= -617.456568811771 NL= 17.502247111701 EW= 216.084311676768 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4153 103 1 8 ---- TOTAL ENERGY FOR 4153 -TH ITER= -78.541517150487 edel = -0.165309D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.275635002206 HA= 298.198838858561 XC= -23.941107288334 LO= -616.610046625923 NL= 17.450851226234 EW= 216.084311676768 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 513, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4154 103 1 9 ---- TOTAL ENERGY FOR 4154 -TH ITER= -78.581151883298 edel = -0.396347D-01 : SOLVER = SUBMAT + RMM3 KI= 30.179713454748 HA= 295.437454072527 XC= -23.904074892661 LO= -613.797706475638 NL= 17.419150280958 EW= 216.084311676768 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1325, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 4154) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04200 26.42 8 1 2 11 betar_dot_Psi 0.03200 20.13 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 16.98 36 3 4 8 m_XC_cal_potential 0.02400 15.09 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.18 2 5 6 22 m_CD_softpart 0.00700 4.40 1 6 7 12 energy_eigen_values 0.00500 3.14 2 7 8 10 modified_gram_schmidt 0.00200 1.26 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 4154 )-th iteration 0.15900 / 900.993 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4155 103 1 10 ---- TOTAL ENERGY FOR 4155 -TH ITER= -78.590381155009 edel = -0.922927D-02 : SOLVER = SUBMAT + RMM3 KI= 30.143854997516 HA= 294.324076948414 XC= -23.891050352525 LO= -612.659874449204 NL= 17.408300024021 EW= 216.084311676768 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 344, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4156 103 1 11 ---- TOTAL ENERGY FOR 4156 -TH ITER= -78.590835153969 edel = -0.453999D-03 : SOLVER = SUBMAT + RMM3 KI= 30.157344751912 HA= 294.610421281984 XC= -23.895935274193 LO= -612.963606244610 NL= 17.416628654170 EW= 216.084311676768 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2584, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 4156) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 22.86 8 1 2 11 betar_dot_Psi 0.03200 18.29 10 2 3 13 m_ES_WF_in_Rspace(1) 0.03100 17.71 36 3 4 8 m_XC_cal_potential 0.02400 13.71 2 4 5 10 modified_gram_schmidt 0.01300 7.43 2 5 6 16 evolve_WFs_in_subspace 0.01300 7.43 2 6 7 22 m_CD_softpart 0.00700 4.00 1 7 8 12 energy_eigen_values 0.00500 2.86 2 8 9 23 m_CD_hardpart 0.00100 0.57 1 9 Total cputime of ( 4156 )-th iteration 0.17500 / 901.327 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4157 103 1 12 ---- TOTAL ENERGY FOR 4157 -TH ITER= -78.588958556450 edel = 0.187660D-02 : SOLVER = SUBMAT + RMM3 KI= 30.175890115170 HA= 294.264707960816 XC= -23.901624176221 LO= -612.638129017075 NL= 17.425884884091 EW= 216.084311676768 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3637, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 4157) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.62 8 1 2 11 betar_dot_Psi 0.03000 18.75 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 17.50 36 3 4 8 m_XC_cal_potential 0.02400 15.00 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.75 2 5 6 22 m_CD_softpart 0.00700 4.38 1 6 7 12 energy_eigen_values 0.00600 3.75 2 7 8 10 modified_gram_schmidt 0.00200 1.25 2 8 9 25 m_CD_mix_pulay 0.00100 0.62 1 9 Total cputime of ( 4157 )-th iteration 0.16000 / 901.487 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4158 103 1 13 ---- TOTAL ENERGY FOR 4158 -TH ITER= -78.600102628498 edel = -0.111441D-01 : SOLVER = SUBMAT + RMM3 KI= 30.138701373217 HA= 292.958564313835 XC= -23.887044711248 LO= -611.307727412274 NL= 17.413092131204 EW= 216.084311676768 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4440, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4159 103 1 14 ---- TOTAL ENERGY FOR 4159 -TH ITER= -78.603517459651 edel = -0.341483D-02 : SOLVER = SUBMAT + RMM3 KI= 30.091562147375 HA= 291.600121102546 XC= -23.868018168482 LO= -609.904727699300 NL= 17.393233481441 EW= 216.084311676768 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4175, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4160 103 1 15 ---- TOTAL ENERGY FOR 4160 -TH ITER= -78.604251037889 edel = -0.733578D-03 : SOLVER = SUBMAT + RMM3 KI= 30.066874851622 HA= 291.392811740833 XC= -23.858984279135 LO= -609.659136919099 NL= 17.369871891121 EW= 216.084311676768 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2960, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4161 103 1 16 ---- TOTAL ENERGY FOR 4161 -TH ITER= -78.604227286429 edel = 0.237515D-04 : SOLVER = SUBMAT + RMM3 KI= 30.062221826611 HA= 291.467540604944 XC= -23.857559819236 LO= -609.734798018268 NL= 17.374056442752 EW= 216.084311676768 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 441, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4162 103 1 17 ---- TOTAL ENERGY FOR 4162 -TH ITER= -78.604546335648 edel = -0.319049D-03 : SOLVER = SUBMAT + RMM3 KI= 30.069291938356 HA= 291.705640608205 XC= -23.860846539287 LO= -609.981308334374 NL= 17.378364314684 EW= 216.084311676768 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4163 103 1 18 ---- TOTAL ENERGY FOR 4163 -TH ITER= -78.604439433308 edel = 0.106902D-03 : SOLVER = SUBMAT + RMM3 KI= 30.072984463481 HA= 291.881047212526 XC= -23.862341523487 LO= -610.161491950194 NL= 17.381050687597 EW= 216.084311676768 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4164 103 1 19 ---- TOTAL ENERGY FOR 4164 -TH ITER= -78.604548629908 edel = -0.109197D-03 : SOLVER = SUBMAT + RMM3 KI= 30.069281892621 HA= 291.757556570845 XC= -23.860659060364 LO= -610.034688838640 NL= 17.379649128862 EW= 216.084311676768 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4165 103 1 20 ---- TOTAL ENERGY FOR 4165 -TH ITER= -78.604579847058 edel = -0.312171D-04 : SOLVER = SUBMAT + RMM3 KI= 30.068149755284 HA= 291.689412799124 XC= -23.860182281880 LO= -609.965740809207 NL= 17.379469012853 EW= 216.084311676768 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4166 103 1 21 ---- TOTAL ENERGY FOR 4166 -TH ITER= -78.604590474325 edel = -0.106273D-04 : SOLVER = SUBMAT + RMM3 KI= 30.066309222764 HA= 291.620021846428 XC= -23.859437000258 LO= -609.894346810246 NL= 17.378550590218 EW= 216.084311676768 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4167 103 1 22 ---- TOTAL ENERGY FOR 4167 -TH ITER= -78.604590291432 edel = 0.182892D-06 : SOLVER = SUBMAT + RMM3 KI= 30.065879827089 HA= 291.597523200182 XC= -23.859266699367 LO= -609.871579474008 NL= 17.378541177903 EW= 216.084311676768 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4168 103 1 23 ---- TOTAL ENERGY FOR 4168 -TH ITER= -78.604590852863 edel = -0.561431D-06 : SOLVER = SUBMAT + RMM3 KI= 30.065835805151 HA= 291.597736068699 XC= -23.859257567819 LO= -609.871703703921 NL= 17.378486868257 EW= 216.084311676768 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4169 103 1 24 ---- TOTAL ENERGY FOR 4169 -TH ITER= -78.604591382093 edel = -0.529229D-06 : SOLVER = SUBMAT + RMM3 KI= 30.065998729995 HA= 291.602315111523 XC= -23.859327885052 LO= -609.876508303555 NL= 17.378619288227 EW= 216.084311676768 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4170 103 1 25 ---- TOTAL ENERGY FOR 4170 -TH ITER= -78.604591913031 edel = -0.530938D-06 : SOLVER = SUBMAT + RMM3 KI= 30.066172129990 HA= 291.611435229616 XC= -23.859394141726 LO= -609.885808253943 NL= 17.378691446263 EW= 216.084311676768 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4171 103 1 26 ---- TOTAL ENERGY FOR 4171 -TH ITER= -78.604592017423 edel = -0.104393D-06 : SOLVER = SUBMAT + RMM3 KI= 30.066385677732 HA= 291.622397057847 XC= -23.859479591676 LO= -609.896993140279 NL= 17.378786302185 EW= 216.084311676768 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4172 103 1 27 ---- TOTAL ENERGY FOR 4172 -TH ITER= -78.604592071829 edel = -0.544053D-07 : SOLVER = SUBMAT + RMM3 KI= 30.066280028933 HA= 291.618083108947 XC= -23.859438403101 LO= -609.892547180132 NL= 17.378718696757 EW= 216.084311676768 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4173 103 1 28 ---- TOTAL ENERGY FOR 4173 -TH ITER= -78.604592084573 edel = -0.127448D-07 : SOLVER = SUBMAT + RMM3 KI= 30.066300263964 HA= 291.619429153194 XC= -23.859446065940 LO= -609.893916540904 NL= 17.378729428343 EW= 216.084311676768 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4174 103 1 29 ---- TOTAL ENERGY FOR 4174 -TH ITER= -78.604592093889 edel = -0.931611D-08 : SOLVER = SUBMAT + RMM3 KI= 30.066292911989 HA= 291.619071451582 XC= -23.859442396969 LO= -609.893554734174 NL= 17.378728996914 EW= 216.084311676768 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4175 103 1 30 ---- TOTAL ENERGY FOR 4175 -TH ITER= -78.604592100960 edel = -0.707053D-08 : SOLVER = SUBMAT + RMM3 KI= 30.066265787662 HA= 291.617608227535 XC= -23.859431201217 LO= -609.892067363967 NL= 17.378720772259 EW= 216.084311676768 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4176 103 1 31 ---- TOTAL ENERGY FOR 4176 -TH ITER= -78.604592103895 edel = -0.293483D-08 : SOLVER = SUBMAT + RMM3 KI= 30.066258687154 HA= 291.617416115125 XC= -23.859428500190 LO= -609.891866010440 NL= 17.378715927687 EW= 216.084311676768 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4177 103 1 32 ---- TOTAL ENERGY FOR 4177 -TH ITER= -78.604592098400 edel = 0.549429D-08 : SOLVER = SUBMAT + RMM3 KI= 30.066263284721 HA= 291.617711027527 XC= -23.859430192273 LO= -609.892164077580 NL= 17.378716182435 EW= 216.084311676768 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4178 103 1 33 ---- TOTAL ENERGY FOR 4178 -TH ITER= -78.604592106426 edel = -0.802513D-08 : SOLVER = SUBMAT + RMM3 KI= 30.066263658483 HA= 291.617634014008 XC= -23.859430289332 LO= -609.892086968566 NL= 17.378715802213 EW= 216.084311676768 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4179 103 1 34 ---- TOTAL ENERGY FOR 4179 -TH ITER= -78.604592099912 edel = 0.651380D-08 : SOLVER = SUBMAT + RMM3 KI= 30.066266222686 HA= 291.617784866448 XC= -23.859431198237 LO= -609.892238899473 NL= 17.378715231896 EW= 216.084311676768 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4180 103 1 35 ---- TOTAL ENERGY FOR 4180 -TH ITER= -78.604592100474 edel = -0.562025D-09 : SOLVER = SUBMAT + RMM3 KI= 30.066264088537 HA= 291.617727841341 XC= -23.859430311373 LO= -609.892179221437 NL= 17.378713825689 EW= 216.084311676768 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.5620D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.100671500281D-02 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 4180 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.330361 5.367552 12.083973 -0.000269 0.000000 0.000970 0.001007 !forc 2 11 9.958605 1.789184 34.109083 0.000269 0.000000 -0.000970 0.001007 !forc 3 2 8.447995 5.367552 10.659671 -0.000314 0.000000 0.000710 0.000776 !forc 4 12 5.840972 1.789184 35.533385 0.000314 0.000000 -0.000710 0.000776 !forc 5 3 3.841786 1.789184 9.329488 -0.000169 0.000000 0.000685 0.000706 !forc 6 13 10.447181 5.367552 36.863568 0.000169 0.000000 -0.000685 0.000706 !forc 7 4 10.524742 1.789184 9.155865 -0.000172 0.000000 0.000601 0.000625 !forc 8 14 3.764225 5.367552 37.037191 0.000172 0.000000 -0.000601 0.000625 !forc 9 5 0.089807 1.789184 6.870783 -0.000076 0.000000 0.000532 0.000537 !forc 10 15 -0.078559 5.367552 39.318064 0.000076 0.000000 -0.000532 0.000537 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 40857 newldg = 13537 Ewald sum = 0.215900660935D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 4180) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 19.81 8 1 2 11 betar_dot_Psi 0.03600 17.39 12 2 3 8 m_XC_cal_potential 0.03500 16.91 3 3 4 13 m_ES_WF_in_Rspace(1) 0.03200 15.46 42 4 5 26 m_Force_term_drv_of_flmt 0.01500 7.25 1 5 6 16 evolve_WFs_in_subspace 0.01300 6.28 2 6 7 12 energy_eigen_values 0.01100 5.31 4 7 8 22 m_CD_softpart 0.00700 3.38 1 8 9 10 modified_gram_schmidt 0.00500 2.42 4 9 10 25 m_CD_mix_pulay 0.00200 0.97 1 10 Total cputime of ( 4180 )-th iteration 0.20700 / 905.211 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4181 103 2 1 ---- TOTAL ENERGY FOR 4181 -TH ITER= -78.604613851624 edel = -0.217512D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.063079357552 HA= 291.436898592507 XC= -23.858129994725 LO= -609.524752066064 NL= 17.377629324078 EW= 215.900660935029 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 4181) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06000 23.08 6 1 2 17 decide_correction_vector 0.05400 20.77 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.15 54 3 4 15 m_ES_Vnonlocal_W 0.04100 15.77 8 4 5 20 prepare_Hloc_phi 0.03900 15.00 6 5 6 11 betar_dot_Psi 0.02900 11.15 10 6 7 8 m_XC_cal_potential 0.02300 8.85 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.00 2 8 9 22 m_CD_softpart 0.00800 3.08 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.69 6 10 Total cputime of ( 4181 )-th iteration 0.26000 / 905.471 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4182 103 2 2 ---- TOTAL ENERGY FOR 4182 -TH ITER= -78.604613935058 edel = -0.834337D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.062981922883 HA= 291.428314404985 XC= -23.858098552767 LO= -609.516236251380 NL= 17.377763606192 EW= 215.900660935029 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4183 103 2 3 ---- TOTAL ENERGY FOR 4183 -TH ITER= -78.604614004990 edel = -0.699327D-07 : SOLVER = SUBMAT + RMM3 KI= 30.063035311596 HA= 291.430083062475 XC= -23.858120367222 LO= -609.518083782610 NL= 17.377810835742 EW= 215.900660935029 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 8 Subroutines ( 4183) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.16 8 1 2 11 betar_dot_Psi 0.03000 18.87 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 16.98 36 3 4 8 m_XC_cal_potential 0.02300 14.47 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.18 2 5 6 22 m_CD_softpart 0.00700 4.40 1 6 7 12 energy_eigen_values 0.00600 3.77 2 7 8 10 modified_gram_schmidt 0.00200 1.26 2 8 Total cputime of ( 4183 )-th iteration 0.15900 / 905.889 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4184 103 2 4 ---- TOTAL ENERGY FOR 4184 -TH ITER= -78.604614055717 edel = -0.507272D-07 : SOLVER = SUBMAT + RMM3 KI= 30.063084777278 HA= 291.432371356545 XC= -23.858137355592 LO= -609.520429100266 NL= 17.377835331290 EW= 215.900660935029 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4185 103 2 5 ---- TOTAL ENERGY FOR 4185 -TH ITER= -78.604614089558 edel = -0.338405D-07 : SOLVER = SUBMAT + RMM3 KI= 30.063161222047 HA= 291.436630914112 XC= -23.858165124452 LO= -609.524796475475 NL= 17.377894439182 EW= 215.900660935029 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4186 103 2 6 ---- TOTAL ENERGY FOR 4186 -TH ITER= -78.604614091263 edel = -0.170479D-08 : SOLVER = SUBMAT + RMM3 KI= 30.063159459510 HA= 291.436529653596 XC= -23.858163721940 LO= -609.524694695459 NL= 17.377894278002 EW= 215.900660935029 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1705D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.946043424959D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 4186 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.329418 5.367552 12.087368 -0.000272 0.000000 0.000906 0.000946 !forc 2 11 9.959548 1.789184 34.105688 0.000272 0.000000 -0.000906 0.000946 !forc 3 2 8.446896 5.367552 10.662157 -0.000282 0.000000 0.000676 0.000733 !forc 4 12 5.842070 1.789184 35.530899 0.000282 0.000000 -0.000676 0.000733 !forc 5 3 3.841193 1.789184 9.331885 -0.000131 0.000000 0.000683 0.000695 !forc 6 13 10.447773 5.367552 36.861171 0.000131 0.000000 -0.000683 0.000695 !forc 7 4 10.524140 1.789184 9.157969 -0.000191 0.000000 0.000588 0.000618 !forc 8 14 3.764827 5.367552 37.035087 0.000191 0.000000 -0.000588 0.000618 !forc 9 5 0.089543 1.789184 6.872645 -0.000102 0.000000 0.000483 0.000494 !forc 10 15 -0.078294 5.367552 39.316202 0.000102 0.000000 -0.000483 0.000494 STRESS TENSOR KI 0.0042100605 0.0000000000 0.0000049388 0.0000000000 0.0042479047 -0.0000000000 0.0000049388 -0.0000000000 0.0042815735 STRESS TENSOR G1 -0.0004180420 -0.0000000000 -0.0000044493 -0.0000000000 -0.0004164392 -0.0000000000 -0.0000044493 -0.0000000000 -0.0004275199 STRESS TENSOR G2 0.0002963323 0.0000000000 0.0000029574 0.0000000000 0.0002962824 0.0000000000 0.0000029574 0.0000000000 0.0003019964 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014270105 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014270105 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014270105 STRESS TENSOR XC -0.0015487202 -0.0000000000 -0.0000014919 -0.0000000000 -0.0015471672 -0.0000000000 -0.0000014919 -0.0000000000 -0.0015525341 STRESS TENSOR LO -0.1246828351 -0.0000000000 0.0006466502 -0.0000000000 -0.1266811867 -0.0000000000 0.0006466502 -0.0000000000 0.1203200674 STRESS TENSOR HA 0.0602239919 0.0000000000 -0.0001436690 0.0000000000 0.0610553721 0.0000000000 -0.0001436690 0.0000000000 -0.0595298282 STRESS TENSOR NL 0.0051616710 0.0000000000 -0.0000537800 0.0000000000 0.0051689707 -0.0000000000 -0.0000537800 -0.0000000000 0.0051351401 STRESS TENSOR EW 0.0566305388 0.0000000000 -0.0004570572 0.0000000000 0.0577731318 0.0000000000 -0.0004570572 0.0000000000 -0.0686587310 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000052931 0.0000000000 -0.0000044091 0.0000000000 0.0000170254 0.0000000000 -0.0000044091 0.0000000000 -0.0000043123 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000052931 0.0000000000 -0.0000044091 0.0000000000 0.0000170254 0.0000000000 -0.0000044091 0.0000000000 -0.0000043123 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.32941848 5.36755235 12.08736756 0.3030229 0.7500000 0.2616669 !ion 2 8.44689638 5.36755235 10.66215673 0.5914321 0.7500000 0.2307844 !ion 3 3.84119337 1.78918412 9.33188504 0.2688750 0.2500000 0.2020131 !ion 4 10.52413960 1.78918412 9.15796896 0.7369462 0.2500000 0.1982051 !ion 5 0.08954257 1.78918412 6.87264486 0.0061543 0.2500000 0.1487939 !ion 6 7.02468602 1.78918412 6.21439340 0.4918975 0.2500000 0.1344983 !ion 7 0.00946832 5.36755235 4.20705413 0.0005914 0.7500000 0.0910837 !ion 8 7.15860082 5.36755235 3.62136107 0.5013210 0.7500000 0.0783577 !ion 9 3.39019252 5.36755235 1.30690668 0.2374241 0.7500000 0.0282732 !ion 10 10.91438296 5.36755235 1.31021250 0.7644124 0.7500000 0.0282968 !ion 11 9.95954822 1.78918412 34.10568839 0.6969771 0.2500000 0.7383331 !ion 12 5.84207032 1.78918412 35.53089921 0.4085679 0.2500000 0.7692156 !ion 13 10.44777333 5.36755235 36.86117091 0.7311250 0.7500000 0.7979869 !ion 14 3.76482710 5.36755235 37.03508698 0.2630538 0.7500000 0.8017949 !ion 15 -0.07829385 5.36755235 39.31620206 -0.0061543 0.7500000 0.8512061 !ion 16 7.26428068 5.36755235 39.97866255 0.5081025 0.7500000 0.8655017 !ion 17 0.00178040 1.78918412 41.98179279 -0.0005914 0.2500000 0.9089163 !ion 18 7.13036588 1.78918412 42.57169488 0.4986790 0.2500000 0.9216423 !ion 19 10.89877418 1.78918412 44.88614927 0.7625759 0.2500000 0.9717268 !ion 20 3.37458374 1.78918412 44.88284345 0.2355876 0.2500000 0.9717032 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05484971 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.004989 0.015926 0.022789 0.070174 0.081428 0.098061 ik = 2 0.028826 0.041853 0.048489 0.098821 0.100477 0.129926 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.04100 8 2 3 11 betar_dot_Psi 0.03000 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02700 36 4 5 26 m_Force_term_drv_of_flmt 0.01500 1 5 6 16 evolve_WFs_in_subspace 0.01300 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00600 2 8 9 10 modified_gram_schmidt 0.00200 2 9 10 23 m_CD_hardpart 0.00100 1 10 11 30 m_CD_wd_chgq 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303023 0.750000 0.261667 4.3294 5.3676 12.0874 1 1 1 !** 2 0.591432 0.750000 0.230784 8.4469 5.3676 10.6622 1 1 1 !** 3 0.268875 0.250000 0.202013 3.8412 1.7892 9.3319 1 1 1 !** 4 0.736946 0.250000 0.198205 10.5241 1.7892 9.1580 1 1 1 !** 5 0.006154 0.250000 0.148794 0.0895 1.7892 6.8726 1 1 1 !** 6 0.491897 0.250000 0.134498 7.0247 1.7892 6.2144 1 1 1 !** 7 0.000591 0.750000 0.091084 0.0095 5.3676 4.2071 1 1 1 !** 8 0.501321 0.750000 0.078358 7.1586 5.3676 3.6214 1 1 1 !** 9 0.237424 0.750000 0.028273 3.3902 5.3676 1.3069 1 1 1 !** 10 0.764412 0.750000 0.028297 10.9144 5.3676 1.3102 1 1 1 !** 11 0.696977 0.250000 0.738333 9.9595 1.7892 34.1057 1 1 1 !** 12 0.408568 0.250000 0.769216 5.8421 1.7892 35.5309 1 1 1 !** 13 0.731125 0.750000 0.797987 10.4478 5.3676 36.8612 1 1 1 !** 14 0.263054 0.750000 0.801795 3.7648 5.3676 37.0351 1 1 1 !** 15 -0.006154 0.750000 0.851206 -0.0783 5.3676 39.3162 1 1 1 !** 16 0.508103 0.750000 0.865502 7.2643 5.3676 39.9787 1 1 1 !** 17 -0.000591 0.250000 0.908916 0.0018 1.7892 41.9818 1 1 1 !** 18 0.498679 0.250000 0.921642 7.1304 1.7892 42.5717 1 1 1 !** 19 0.762576 0.250000 0.971727 10.8988 1.7892 44.8861 1 1 1 !** 20 0.235588 0.250000 0.971703 3.3746 1.7892 44.8828 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2777179807 -0.0000000000 0.0042090265 b_vector -0.0000000000 7.1567364635 -0.0000000000 c_vector 0.0112487200 0.0000000000 46.1888469173 -- stress tensor obtained from iteration_unit_cell 103 -- -0.0000052931 0.0000000000 -0.0000044091 0.0000000000 0.0000170254 0.0000000000 -0.0000044091 0.0000000000 -0.0000043123 -- current cps and pos -- 4.3294184846 5.3675523476 12.0873675551 0.3030228691 0.7500000000 0.2616668943 8.4468963836 5.3675523476 10.6621567313 0.5914320738 0.7500000000 0.2307844445 3.8411933742 1.7891841159 9.3318850384 0.2688749694 0.2500000000 0.2020131257 10.5241396039 1.7891841159 9.1579689607 0.7369462027 0.2500000000 0.1982051457 0.0895425685 1.7891841159 6.8726448591 0.0061542627 0.2500000000 0.1487939062 7.0246860250 1.7891841159 6.2143933970 0.4918974517 0.2500000000 0.1344983346 0.0094683177 5.3675523476 4.2070541301 0.0005913930 0.7500000000 0.0910837122 7.1586008167 5.3675523476 3.6213610676 0.5013209676 0.7500000000 0.0783576823 3.3901925227 5.3675523476 1.3069066759 0.2374241101 0.7500000000 0.0282732183 10.9143829576 5.3675523476 1.3102124969 0.7644123991 0.7500000000 0.0282967676 9.9595482161 1.7891841159 34.1056883887 0.6969771309 0.2500000000 0.7383331057 5.8420703171 1.7891841159 35.5308992125 0.4085679262 0.2500000000 0.7692155555 10.4477733265 5.3675523476 36.8611709054 0.7311250306 0.7500000000 0.7979868743 3.7648270968 5.3675523476 37.0350869832 0.2630537973 0.7500000000 0.8017948543 -0.0782938484 5.3675523476 39.3162020582 -0.0061542627 0.7500000000 0.8512060938 7.2642806757 5.3675523476 39.9786625469 0.5081025483 0.7500000000 0.8655016654 0.0017804024 1.7891841159 41.9817927872 -0.0005913930 0.2500000000 0.9089162878 7.1303658840 1.7891841159 42.5716948762 0.4986790324 0.2500000000 0.9216423177 10.8987741780 1.7891841159 44.8861492679 0.7625758899 0.2500000000 0.9717267817 3.3745837431 1.7891841159 44.8828434469 0.2355876009 0.2500000000 0.9717032324 -- max. stress : 0.0000170254 -- -- force acting on the unit cell -- a_vector -0.0000755926 -0.0000000000 -0.0000629697 b_vector 0.0000000000 0.0001218463 0.0000000000 c_vector -0.0002037098 0.0000000000 -0.0001992309 !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0007496938 -0.0000000000 0.0008885252 b_vector -0.0000000000 -0.0007810946 0.0000000000 c_vector 0.0028847213 0.0000000000 -0.0098807116 max: 0.0098807116 -- new lattice -- a_vector 14.2784676744 -0.0000000000 0.0050975517 b_vector -0.0000000000 7.1559553689 -0.0000000000 c_vector 0.0141334413 0.0000000000 46.1789662057 -- new cps and pos -- 4.3304004950 5.3669665266 12.0850513434 0.3030228691 0.7500000000 0.2616668943 8.4480055253 5.3669665266 10.6604019191 0.5914320738 0.7500000000 0.2307844445 3.8419776996 1.7889888422 9.3301279072 0.2688749694 0.2500000000 0.2020131257 10.5252638544 1.7889888422 9.1566653481 0.7369462027 0.2500000000 0.1982051457 0.0899764112 1.7889888422 6.8711801377 0.0061542627 0.2500000000 0.1487939062 7.0254427876 1.7889888422 6.2135015210 0.4918974517 0.2500000000 0.1344983346 0.0097315122 5.3669665266 4.2061546837 0.0005913930 0.7500000000 0.0910837122 7.1592026940 5.3669665266 3.6210322742 0.5013209676 0.7500000000 0.0783576823 3.3904520784 5.3669665266 1.3068382737 0.2374241101 0.7500000000 0.0282732183 10.9150376611 5.3669665266 1.3106121044 0.7644123991 0.7500000000 0.0282967676 9.9622006207 1.7889888422 34.0990124139 0.6969771309 0.2500000000 0.7383331057 5.8445955904 1.7889888422 35.5236618383 0.4085679262 0.2500000000 0.7692155555 10.4506234161 5.3669665266 36.8539358502 0.7311250306 0.7500000000 0.7979868743 3.7673372613 5.3669665266 37.0273984093 0.2630537973 0.7500000000 0.8017948543 -0.0758429699 5.3669665266 39.3077860680 -0.0061542627 0.7500000000 0.8512060938 7.2671583281 5.3669665266 39.9705622364 0.5081025483 0.7500000000 0.8655016654 0.0044019291 1.7889888422 41.9728115220 -0.0005913930 0.2500000000 0.9089162878 7.1333984217 1.7889888422 42.5630314831 0.4986790324 0.2500000000 0.9216423177 10.9021490373 1.7889888422 44.8772254837 0.7625758899 0.2500000000 0.9717267817 3.3775634546 1.7889888422 44.8734516530 0.2355876009 0.2500000000 0.9717032324 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4400 0.0000 -0.0000 14.2785 -0.0000 0.0141 0.0000 0.8780 0.0000 -0.0000 7.1560 0.0000 -0.0001 -0.0000 0.1361 0.0051 -0.0000 46.1790 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.27847 a2= 7.15596 a3= 46.17897 a.u. a = 90.00000 b = 89.96201 g = 90.00000 deg. axis angle 19.09033 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4400 0.0000 -0.0000 14.2785 -0.0000 0.0141 0.0000 0.8780 0.0000 -0.0000 7.1560 0.0000 -0.0001 -0.0000 0.1361 0.0051 -0.0000 46.1790 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.330400495 5.366966527 12.085051343 0.000000000 2 8.448005525 5.366966527 10.660401919 0.000000000 3 3.841977700 1.788988842 9.330127907 0.000000000 4 10.525263854 1.788988842 9.156665348 0.000000000 5 0.089976411 1.788988842 6.871180138 0.000000000 6 7.025442788 1.788988842 6.213501521 0.000000000 7 0.009731512 5.366966527 4.206154684 0.000000000 8 7.159202694 5.366966527 3.621032274 0.000000000 9 3.390452078 5.366966527 1.306838274 0.000000000 10 10.915037661 5.366966527 1.310612104 0.000000000 11 9.962200621 1.788988842 34.099012414 0.000000000 12 5.844595590 1.788988842 35.523661838 0.000000000 13 10.450623416 5.366966527 36.853935850 0.000000000 14 3.767337261 5.366966527 37.027398409 0.000000000 15 -0.075842970 5.366966527 39.307786068 0.000000000 16 7.267158328 5.366966527 39.970562236 0.000000000 17 0.004401929 1.788988842 41.972811522 0.000000000 18 7.133398422 1.788988842 42.563031483 0.000000000 19 10.902149037 1.788988842 44.877225484 0.000000000 20 3.377563455 1.788988842 44.873451653 0.000000000 === Symmetrized internal coordinates === 1 0.303022869 0.750000000 0.261666894 2 0.591432074 0.750000000 0.230784445 3 0.268874969 0.250000000 0.202013126 4 0.736946203 0.250000000 0.198205146 5 0.006154263 0.250000000 0.148793906 6 0.491897452 0.250000000 0.134498335 7 0.000591393 0.750000000 0.091083712 8 0.501320968 0.750000000 0.078357682 9 0.237424110 0.750000000 0.028273218 10 0.764412399 0.750000000 0.028296768 11 0.696977131 0.250000000 0.738333106 12 0.408567926 0.250000000 0.769215555 13 0.731125031 0.750000000 0.797986874 14 0.263053797 0.750000000 0.801794854 15 -0.006154263 0.750000000 0.851206094 16 0.508102548 0.750000000 0.865501665 17 -0.000591393 0.250000000 0.908916288 18 0.498679032 0.250000000 0.921642318 19 0.762575890 0.250000000 0.971726782 20 0.235587601 0.250000000 0.971703232 === Lattice parameters === a ,b ,c = 14.27846858 7.15595537 46.17896837 Bohr alpha,beta,gamma = 90.00000000 89.96200902 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 3.5780 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 3.5780 -0.0000 -1.0000 -0.0000 0.5000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 59 KNXP,KNYP,KNZP = 19 10 59 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 59 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5113 40827 40827 !pwBS kgp_reduced = 40827 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40827 !kgp = 40827 !kgp_reduced = 40827 !|| ista_kngp, iend_kngp = 1, 2042, mp_kngp = 2042, kngp = 40827 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 627 n_rGpv = 19 10 59 mmdim = 38 20 118 !pwBS: g_list size = 38 20 118 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 104167936 117270784 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 78466112 78466240 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 0.1100 0.3293 0.0680 0.2500 0.3750 0.5000 0.5000 2 0.1100 0.1098 0.0680 0.2500 0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5122 5122 6376 !# JJT(=sum(iba)) = 10199 MEAN GRV = 3.99890457 !# pwbs kg_gamma = 0 ! iba( 1) = 5077, nbase( 5077, 1) = 6376 ! iba( 2) = 5122, nbase( 5122, 2) = 5768 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2042, mp_kgpm = 2042, kgpm = 40827 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5077 <> !|| ik = 2 iba( 2) = 5122 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002023561432 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2023561432D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40827 newldg = 13525 Ewald sum = 0.215847331304D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 14 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.88200 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 15 m_ES_Vnonlocal_W 0.04100 8 3 4 11 betar_dot_Psi 0.03500 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03200 42 5 6 2 m_PP_vanderbilt_type 0.01700 2 6 7 26 m_Force_term_drv_of_flmt 0.01500 1 7 8 16 evolve_WFs_in_subspace 0.01300 2 8 9 12 energy_eigen_values 0.01200 4 9 10 4 m_PP_local_part 0.01100 1 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00500 4 12 13 23 m_CD_hardpart 0.00100 1 13 14 30 m_CD_wd_chgq 0.00100 1 14 <> ---- iteration(total, unitcell, ionic, elelctronic) = 4187 104 1 1 ---- TOTAL ENERGY FOR 4187 -TH ITER= -47.832669464143 edel = 0.307719D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.691407564663 HA= 221.764448764556 XC= -21.875370478413 LO= -532.666474106163 NL= 17.405987487339 EW= 215.847331303874 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1412, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 4187) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06300 24.32 6 1 2 17 decide_correction_vector 0.05600 21.62 6 2 3 13 m_ES_WF_in_Rspace(1) 0.03900 15.06 54 3 4 20 prepare_Hloc_phi 0.03900 15.06 6 4 5 15 m_ES_Vnonlocal_W 0.03500 13.51 8 5 6 8 m_XC_cal_potential 0.02400 9.27 2 6 7 11 betar_dot_Psi 0.02200 8.49 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.79 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.63 6 9 10 22 m_CD_softpart 0.00800 3.09 1 10 Total cputime of ( 4187 )-th iteration 0.25900 / 907.738 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4188 104 1 2 ---- TOTAL ENERGY FOR 4188 -TH ITER= -76.063635186494 edel = -0.282310D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.778516854381 HA= 309.285852606101 XC= -24.279748605585 LO= -630.377554390474 NL= 20.681967045210 EW= 215.847331303874 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 179, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4189 104 1 3 ---- TOTAL ENERGY FOR 4189 -TH ITER= -77.747557269809 edel = -0.168392D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.672324332411 HA= 308.802959441748 XC= -24.387176349420 LO= -629.348533688851 NL= 19.665537690429 EW= 215.847331303874 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4190 104 1 4 ---- TOTAL ENERGY FOR 4190 -TH ITER= -78.195152965948 edel = -0.447596D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.223427105600 HA= 305.621578767843 XC= -24.281726776313 LO= -625.541339366540 NL= 18.935575999590 EW= 215.847331303874 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4191 104 1 5 ---- TOTAL ENERGY FOR 4191 -TH ITER= -78.431427140909 edel = -0.236274D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.366054712637 HA= 301.887412244146 XC= -23.975577936988 LO= -620.233754856801 NL= 17.677107392224 EW= 215.847331303874 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4192 104 1 6 ---- TOTAL ENERGY FOR 4192 -TH ITER= -78.463150309691 edel = -0.317232D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.353057997959 HA= 301.109501071462 XC= -23.968822657818 LO= -619.420690719928 NL= 17.616472694761 EW= 215.847331303874 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4193 104 1 7 ---- TOTAL ENERGY FOR 4193 -TH ITER= -78.523325161664 edel = -0.601749D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.329887387064 HA= 298.812798964436 XC= -23.961264790596 LO= -617.054334508492 NL= 17.502256482051 EW= 215.847331303874 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4194 104 1 8 ---- TOTAL ENERGY FOR 4194 -TH ITER= -78.539598229375 edel = -0.162731D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.280169610500 HA= 298.059909541485 XC= -23.942773387604 LO= -616.236865278271 NL= 17.452629980643 EW= 215.847331303874 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 404, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4195 104 1 9 ---- TOTAL ENERGY FOR 4195 -TH ITER= -78.579789746471 edel = -0.401915D-01 : SOLVER = SUBMAT + RMM3 KI= 30.185971906466 HA= 295.339370946857 XC= -23.906254148886 LO= -613.469736328998 NL= 17.423526574216 EW= 215.847331303874 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1301, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 4195) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03500 21.88 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02800 17.50 36 2 3 8 m_XC_cal_potential 0.02300 14.37 2 3 4 11 betar_dot_Psi 0.02200 13.75 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.38 2 5 6 10 modified_gram_schmidt 0.01300 8.12 2 6 7 22 m_CD_softpart 0.00700 4.38 1 7 8 12 energy_eigen_values 0.00500 3.12 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 4195 )-th iteration 0.16000 / 909.716 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4196 104 1 10 ---- TOTAL ENERGY FOR 4196 -TH ITER= -78.589804302565 edel = -0.100146D-01 : SOLVER = SUBMAT + RMM3 KI= 30.147568322465 HA= 294.157152894280 XC= -23.892259856588 LO= -612.260380180364 NL= 17.410783213768 EW= 215.847331303874 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 352, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4197 104 1 11 ---- TOTAL ENERGY FOR 4197 -TH ITER= -78.590668892286 edel = -0.864590D-03 : SOLVER = SUBMAT + RMM3 KI= 30.158314845583 HA= 294.391907096263 XC= -23.896240890195 LO= -612.509281328032 NL= 17.417300080221 EW= 215.847331303874 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2614, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4198 104 1 12 ---- TOTAL ENERGY FOR 4198 -TH ITER= -78.589635289700 edel = 0.103360D-02 : SOLVER = SUBMAT + RMM3 KI= 30.172197201027 HA= 293.938353948362 XC= -23.900405811251 LO= -612.070022664317 NL= 17.422910732606 EW= 215.847331303874 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3699, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4199 104 1 13 ---- TOTAL ENERGY FOR 4199 -TH ITER= -78.600116328220 edel = -0.104810D-01 : SOLVER = SUBMAT + RMM3 KI= 30.137387973865 HA= 292.666767412877 XC= -23.886632996890 LO= -610.776657871487 NL= 17.411687849542 EW= 215.847331303874 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4393, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4200 104 1 14 ---- TOTAL ENERGY FOR 4200 -TH ITER= -78.603293135188 edel = -0.317681D-02 : SOLVER = SUBMAT + RMM3 KI= 30.089954955240 HA= 291.272564822368 XC= -23.867384358532 LO= -609.338265222793 NL= 17.392505364656 EW= 215.847331303874 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4219, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4201 104 1 15 ---- TOTAL ENERGY FOR 4201 -TH ITER= -78.604154158329 edel = -0.861023D-03 : SOLVER = SUBMAT + RMM3 KI= 30.066866422647 HA= 291.080785225215 XC= -23.858949562250 LO= -609.111042851563 NL= 17.370855303749 EW= 215.847331303874 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2890, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4202 104 1 16 ---- TOTAL ENERGY FOR 4202 -TH ITER= -78.604283034135 edel = -0.128876D-03 : SOLVER = SUBMAT + RMM3 KI= 30.065156375393 HA= 291.286112432674 XC= -23.858629024170 LO= -609.320212290952 NL= 17.375958169046 EW= 215.847331303874 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 570, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4203 104 1 17 ---- TOTAL ENERGY FOR 4203 -TH ITER= -78.604555288909 edel = -0.272255D-03 : SOLVER = SUBMAT + RMM3 KI= 30.069796534915 HA= 291.485014392573 XC= -23.861014834170 LO= -609.524169838128 NL= 17.378487152028 EW= 215.847331303874 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4204 104 1 18 ---- TOTAL ENERGY FOR 4204 -TH ITER= -78.604420449328 edel = 0.134840D-03 : SOLVER = SUBMAT + RMM3 KI= 30.073720347063 HA= 291.676303033273 XC= -23.862641182282 LO= -609.720229687610 NL= 17.381095736355 EW= 215.847331303874 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4205 104 1 19 ---- TOTAL ENERGY FOR 4205 -TH ITER= -78.604559453184 edel = -0.139004D-03 : SOLVER = SUBMAT + RMM3 KI= 30.069325076055 HA= 291.528069968709 XC= -23.860681298782 LO= -609.567882103808 NL= 17.379277600769 EW= 215.847331303874 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4206 104 1 20 ---- TOTAL ENERGY FOR 4206 -TH ITER= -78.604593856895 edel = -0.344037D-04 : SOLVER = SUBMAT + RMM3 KI= 30.068255990790 HA= 291.453813558308 XC= -23.860222587141 LO= -609.493040884783 NL= 17.379268762057 EW= 215.847331303874 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4207 104 1 21 ---- TOTAL ENERGY FOR 4207 -TH ITER= -78.604603425115 edel = -0.956822D-05 : SOLVER = SUBMAT + RMM3 KI= 30.066399638484 HA= 291.380966325595 XC= -23.859465948508 LO= -609.418164520540 NL= 17.378329775980 EW= 215.847331303874 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4208 104 1 22 ---- TOTAL ENERGY FOR 4208 -TH ITER= -78.604603344743 edel = 0.803717D-07 : SOLVER = SUBMAT + RMM3 KI= 30.066178773925 HA= 291.364045284608 XC= -23.859375456846 LO= -609.401206069370 NL= 17.378422819065 EW= 215.847331303874 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4209 104 1 23 ---- TOTAL ENERGY FOR 4209 -TH ITER= -78.604603972447 edel = -0.627703D-06 : SOLVER = SUBMAT + RMM3 KI= 30.066136705556 HA= 291.365269791406 XC= -23.859365103646 LO= -609.402332953378 NL= 17.378356283742 EW= 215.847331303874 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4210 104 1 24 ---- TOTAL ENERGY FOR 4210 -TH ITER= -78.604604525701 edel = -0.553255D-06 : SOLVER = SUBMAT + RMM3 KI= 30.066311133749 HA= 291.370718646501 XC= -23.859438676755 LO= -609.408028460765 NL= 17.378501527696 EW= 215.847331303874 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4211 104 1 25 ---- TOTAL ENERGY FOR 4211 -TH ITER= -78.604605033879 edel = -0.508178D-06 : SOLVER = SUBMAT + RMM3 KI= 30.066477544836 HA= 291.379473152006 XC= -23.859503250945 LO= -609.416947621333 NL= 17.378563837683 EW= 215.847331303874 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4212 104 1 26 ---- TOTAL ENERGY FOR 4212 -TH ITER= -78.604605105104 edel = -0.712246D-07 : SOLVER = SUBMAT + RMM3 KI= 30.066693255857 HA= 291.391434701219 XC= -23.859589025785 LO= -609.429130677252 NL= 17.378655336985 EW= 215.847331303874 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4213 104 1 27 ---- TOTAL ENERGY FOR 4213 -TH ITER= -78.604605177642 edel = -0.725378D-07 : SOLVER = SUBMAT + RMM3 KI= 30.066595892165 HA= 291.387341142811 XC= -23.859550717551 LO= -609.424919085787 NL= 17.378596286847 EW= 215.847331303874 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4214 104 1 28 ---- TOTAL ENERGY FOR 4214 -TH ITER= -78.604605189458 edel = -0.118166D-07 : SOLVER = SUBMAT + RMM3 KI= 30.066594475149 HA= 291.387446091713 XC= -23.859549956656 LO= -609.425023900229 NL= 17.378596796692 EW= 215.847331303874 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4215 104 1 29 ---- TOTAL ENERGY FOR 4215 -TH ITER= -78.604605200358 edel = -0.108995D-07 : SOLVER = SUBMAT + RMM3 KI= 30.066591441777 HA= 291.387324908582 XC= -23.859548085202 LO= -609.424902436192 NL= 17.378597666803 EW= 215.847331303874 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4216 104 1 30 ---- TOTAL ENERGY FOR 4216 -TH ITER= -78.604605207934 edel = -0.757582D-08 : SOLVER = SUBMAT + RMM3 KI= 30.066559022705 HA= 291.385656341066 XC= -23.859535098478 LO= -609.423203394320 NL= 17.378586617219 EW= 215.847331303874 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4217 104 1 31 ---- TOTAL ENERGY FOR 4217 -TH ITER= -78.604605210029 edel = -0.209499D-08 : SOLVER = SUBMAT + RMM3 KI= 30.066555505034 HA= 291.385596332686 XC= -23.859533965276 LO= -609.423137995548 NL= 17.378583609201 EW= 215.847331303874 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4218 104 1 32 ---- TOTAL ENERGY FOR 4218 -TH ITER= -78.604605211126 edel = -0.109702D-08 : SOLVER = SUBMAT + RMM3 KI= 30.066560553357 HA= 291.385938634068 XC= -23.859535866156 LO= -609.423484828980 NL= 17.378584992711 EW= 215.847331303874 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1097D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.100092459081D-02 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 4218 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.330400 5.366967 12.085051 -0.000271 0.000000 0.000963 0.001001 !forc 2 11 9.962201 1.788989 34.099012 0.000271 0.000000 -0.000963 0.001001 !forc 3 2 8.448006 5.366967 10.660402 -0.000311 0.000000 0.000710 0.000775 !forc 4 12 5.844596 1.788989 35.523662 0.000311 0.000000 -0.000710 0.000775 !forc 5 3 3.841978 1.788989 9.330128 -0.000174 0.000000 0.000684 0.000706 !forc 6 13 10.450623 5.366967 36.853936 0.000174 0.000000 -0.000684 0.000706 !forc 7 4 10.525264 1.788989 9.156665 -0.000174 0.000000 0.000600 0.000625 !forc 8 14 3.767337 5.366967 37.027398 0.000174 0.000000 -0.000600 0.000625 !forc 9 5 0.089976 1.788989 6.871180 -0.000080 0.000000 0.000529 0.000535 !forc 10 15 -0.075843 5.366967 39.307786 0.000080 0.000000 -0.000529 0.000535 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 40827 newldg = 13525 Ewald sum = 0.215664260842D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 4218) >> no id subroutine name time(sec) r(%) count no(2) 1 8 m_XC_cal_potential 0.03600 17.39 3 1 2 15 m_ES_Vnonlocal_W 0.03300 15.94 8 2 3 13 m_ES_WF_in_Rspace(1) 0.03100 14.98 42 3 4 11 betar_dot_Psi 0.02700 13.04 12 4 5 10 modified_gram_schmidt 0.01800 8.70 4 5 6 16 evolve_WFs_in_subspace 0.01500 7.25 2 6 7 26 m_Force_term_drv_of_flmt 0.01500 7.25 1 7 8 12 energy_eigen_values 0.01200 5.80 4 8 9 22 m_CD_softpart 0.00700 3.38 1 9 10 25 m_CD_mix_pulay 0.00100 0.48 1 10 Total cputime of ( 4218 )-th iteration 0.20700 / 913.473 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4219 104 2 1 ---- TOTAL ENERGY FOR 4219 -TH ITER= -78.604626839157 edel = -0.216280D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.063385358371 HA= 291.206069668000 XC= -23.858239176551 LO= -609.057604854865 NL= 17.377501324137 EW= 215.664260841749 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 4219) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06300 24.32 6 1 2 17 decide_correction_vector 0.05500 21.24 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 16.99 54 3 4 20 prepare_Hloc_phi 0.04000 15.44 6 4 5 15 m_ES_Vnonlocal_W 0.03600 13.90 8 5 6 8 m_XC_cal_potential 0.02400 9.27 2 6 7 11 betar_dot_Psi 0.02100 8.11 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.79 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.63 6 9 10 22 m_CD_softpart 0.00700 2.70 1 10 Total cputime of ( 4219 )-th iteration 0.25900 / 913.732 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4220 104 2 2 ---- TOTAL ENERGY FOR 4220 -TH ITER= -78.604626921665 edel = -0.825082D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.063286330891 HA= 291.197015561335 XC= -23.858206914795 LO= -609.048617724910 NL= 17.377634984064 EW= 215.664260841749 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4221 104 2 3 ---- TOTAL ENERGY FOR 4221 -TH ITER= -78.604626983460 edel = -0.617944D-07 : SOLVER = SUBMAT + RMM3 KI= 30.063337522506 HA= 291.198593070065 XC= -23.858227968834 LO= -609.050272727006 NL= 17.377682278060 EW= 215.664260841749 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 4221) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03400 21.25 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03300 20.63 36 2 3 11 betar_dot_Psi 0.02200 13.75 10 3 4 8 m_XC_cal_potential 0.02200 13.75 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.38 2 5 6 10 modified_gram_schmidt 0.01300 8.12 2 6 7 22 m_CD_softpart 0.00700 4.38 1 7 8 12 energy_eigen_values 0.00600 3.75 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 4221 )-th iteration 0.16000 / 914.153 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4222 104 2 4 ---- TOTAL ENERGY FOR 4222 -TH ITER= -78.604627042241 edel = -0.587809D-07 : SOLVER = SUBMAT + RMM3 KI= 30.063387356899 HA= 291.200891720627 XC= -23.858245104289 LO= -609.052628989023 NL= 17.377707131796 EW= 215.664260841749 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4223 104 2 5 ---- TOTAL ENERGY FOR 4223 -TH ITER= -78.604627071054 edel = -0.288133D-07 : SOLVER = SUBMAT + RMM3 KI= 30.063464892797 HA= 291.205260581617 XC= -23.858273140273 LO= -609.057106266679 NL= 17.377766019735 EW= 215.664260841749 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4224 104 2 6 ---- TOTAL ENERGY FOR 4224 -TH ITER= -78.604627079817 edel = -0.876274D-08 : SOLVER = SUBMAT + RMM3 KI= 30.063463112974 HA= 291.205144626639 XC= -23.858271750315 LO= -609.056989372556 NL= 17.377765461691 EW= 215.664260841749 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4225 104 2 7 ---- TOTAL ENERGY FOR 4225 -TH ITER= -78.604627080054 edel = -0.237534D-09 : SOLVER = SUBMAT + RMM3 KI= 30.063466101267 HA= 291.205209581727 XC= -23.858272505577 LO= -609.057061785076 NL= 17.377770685855 EW= 215.664260841749 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.2375D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.940396099230D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 4225 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.329451 5.366967 12.088423 -0.000272 0.000000 0.000900 0.000940 !forc 2 11 9.963150 1.788989 34.095640 0.000272 0.000000 -0.000900 0.000940 !forc 3 2 8.446917 5.366967 10.662887 -0.000281 0.000000 0.000676 0.000732 !forc 4 12 5.845684 1.788989 35.521177 0.000281 0.000000 -0.000676 0.000732 !forc 5 3 3.841369 1.788989 9.332522 -0.000133 0.000000 0.000679 0.000692 !forc 6 13 10.451232 5.366967 36.851541 0.000133 0.000000 -0.000679 0.000692 !forc 7 4 10.524655 1.788989 9.158767 -0.000193 0.000000 0.000585 0.000616 !forc 8 14 3.767946 5.366967 37.025297 0.000193 0.000000 -0.000585 0.000616 !forc 9 5 0.089697 1.788989 6.873032 -0.000104 0.000000 0.000481 0.000492 !forc 10 15 -0.075564 5.366967 39.305934 0.000104 0.000000 -0.000481 0.000492 STRESS TENSOR KI 0.0042110546 0.0000000000 0.0000048882 0.0000000000 0.0042493759 -0.0000000000 0.0000048882 -0.0000000000 0.0042826862 STRESS TENSOR G1 -0.0004181483 -0.0000000000 -0.0000044500 -0.0000000000 -0.0004165470 -0.0000000000 -0.0000044500 -0.0000000000 -0.0004276229 STRESS TENSOR G2 0.0002964079 0.0000000000 0.0000029580 0.0000000000 0.0002963592 0.0000000000 0.0000029580 0.0000000000 0.0003020692 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014274061 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014274061 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014274061 STRESS TENSOR XC -0.0015491465 -0.0000000000 -0.0000014920 -0.0000000000 -0.0015475940 -0.0000000000 -0.0000014920 -0.0000000000 -0.0015529599 STRESS TENSOR LO -0.1246163032 -0.0000000000 0.0006320254 -0.0000000000 -0.1266168561 -0.0000000000 0.0006320254 -0.0000000000 0.1202527615 STRESS TENSOR HA 0.0601908200 0.0000000000 -0.0001364088 0.0000000000 0.0610230487 0.0000000000 -0.0001364088 0.0000000000 -0.0594966441 STRESS TENSOR NL 0.0051630249 0.0000000000 -0.0000538312 0.0000000000 0.0051704326 -0.0000000000 -0.0000538312 -0.0000000000 0.0051366528 STRESS TENSOR EW 0.0565951152 0.0000000000 -0.0004496454 0.0000000000 0.0577389216 0.0000000000 -0.0004496454 0.0000000000 -0.0686268180 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000054350 0.0000000000 -0.0000044637 0.0000000000 0.0000173286 0.0000000000 -0.0000044637 0.0000000000 -0.0000043214 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000054350 0.0000000000 -0.0000044637 0.0000000000 0.0000173286 0.0000000000 -0.0000044637 0.0000000000 -0.0000043214 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.32945100 5.36696653 12.08842345 0.3029563 0.7500000 0.2617399 !ion 2 8.44691745 5.36696653 10.66288674 0.5913558 0.7500000 0.2308383 !ion 3 3.84136875 1.78898884 9.33252240 0.2688323 0.2500000 0.2020650 !ion 4 10.52465474 1.78898884 9.15876703 0.7369035 0.2500000 0.1982507 !ion 5 0.08969740 1.78898884 6.87303205 0.0061347 0.2500000 0.1488340 !ion 6 7.02504481 1.78898884 6.21516760 0.4918695 0.2500000 0.1345344 !ion 7 0.00947479 5.36696653 4.20712982 0.0005734 0.7500000 0.0911048 !ion 8 7.15893762 5.36696653 3.62181632 0.5013024 0.7500000 0.0783747 !ion 9 3.39045820 5.36696653 1.30724717 0.2374245 0.7500000 0.0282821 !ion 10 10.91502335 5.36696653 1.31109195 0.7644114 0.7500000 0.0283072 !ion 11 9.96315012 1.78898884 34.09564030 0.6970437 0.2500000 0.7382601 !ion 12 5.84568367 1.78898884 35.52117702 0.4086442 0.2500000 0.7691617 !ion 13 10.45123237 5.36696653 36.85154136 0.7311677 0.7500000 0.7979350 !ion 14 3.76794637 5.36696653 37.02529673 0.2630965 0.7500000 0.8017493 !ion 15 -0.07556396 5.36696653 39.30593416 -0.0061347 0.7500000 0.8511660 !ion 16 7.26755631 5.36696653 39.96889615 0.5081305 0.7500000 0.8654656 !ion 17 0.00465866 1.78898884 41.97183639 -0.0005734 0.2500000 0.9088952 !ion 18 7.13366349 1.78898884 42.56224744 0.4986976 0.2500000 0.9216253 !ion 19 10.90214291 1.78898884 44.87681658 0.7625755 0.2500000 0.9717179 !ion 20 3.37757777 1.78898884 44.87297181 0.2355886 0.2500000 0.9716928 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05469400 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.005049 0.015981 0.022842 0.070237 0.081491 0.098121 ik = 2 0.028886 0.041909 0.048546 0.098900 0.100563 0.129994 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.03300 8 2 3 13 m_ES_WF_in_Rspace(1) 0.03100 36 3 4 11 betar_dot_Psi 0.02300 10 4 5 16 evolve_WFs_in_subspace 0.01500 2 5 6 26 m_Force_term_drv_of_flmt 0.01500 1 6 7 10 modified_gram_schmidt 0.01400 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00600 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 30 m_CD_wd_chgq 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.302956 0.750000 0.261740 4.3295 5.3670 12.0884 1 1 1 !** 2 0.591356 0.750000 0.230838 8.4469 5.3670 10.6629 1 1 1 !** 3 0.268832 0.250000 0.202065 3.8414 1.7890 9.3325 1 1 1 !** 4 0.736903 0.250000 0.198251 10.5247 1.7890 9.1588 1 1 1 !** 5 0.006135 0.250000 0.148834 0.0897 1.7890 6.8730 1 1 1 !** 6 0.491870 0.250000 0.134534 7.0250 1.7890 6.2152 1 1 1 !** 7 0.000573 0.750000 0.091105 0.0095 5.3670 4.2071 1 1 1 !** 8 0.501302 0.750000 0.078375 7.1589 5.3670 3.6218 1 1 1 !** 9 0.237425 0.750000 0.028282 3.3905 5.3670 1.3072 1 1 1 !** 10 0.764411 0.750000 0.028307 10.9150 5.3670 1.3111 1 1 1 !** 11 0.697044 0.250000 0.738260 9.9632 1.7890 34.0956 1 1 1 !** 12 0.408644 0.250000 0.769162 5.8457 1.7890 35.5212 1 1 1 !** 13 0.731168 0.750000 0.797935 10.4512 5.3670 36.8515 1 1 1 !** 14 0.263097 0.750000 0.801749 3.7679 5.3670 37.0253 1 1 1 !** 15 -0.006135 0.750000 0.851166 -0.0756 5.3670 39.3059 1 1 1 !** 16 0.508130 0.750000 0.865466 7.2676 5.3670 39.9689 1 1 1 !** 17 -0.000573 0.250000 0.908895 0.0047 1.7890 41.9718 1 1 1 !** 18 0.498698 0.250000 0.921625 7.1337 1.7890 42.5622 1 1 1 !** 19 0.762575 0.250000 0.971718 10.9021 1.7890 44.8768 1 1 1 !** 20 0.235589 0.250000 0.971693 3.3776 1.7890 44.8730 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2784676744 -0.0000000000 0.0050975517 b_vector -0.0000000000 7.1559553689 -0.0000000000 c_vector 0.0141334413 0.0000000000 46.1789662057 -- stress tensor obtained from iteration_unit_cell 104 -- -0.0000054350 0.0000000000 -0.0000044637 0.0000000000 0.0000173286 0.0000000000 -0.0000044637 0.0000000000 -0.0000043214 -- current cps and pos -- 4.3294509985 5.3669665266 12.0884234525 0.3029562983 0.7500000000 0.2617399243 8.4469174474 5.3669665266 10.6628867402 0.5913558164 0.7500000000 0.2308382614 3.8413687451 1.7889888422 9.3325223995 0.2688322696 0.2500000000 0.2020649828 10.5246547430 1.7889888422 9.1587670273 0.7369034983 0.2500000000 0.1982506621 0.0896974027 1.7889888422 6.8730320502 0.0061346825 0.2500000000 0.1488340113 7.0250448068 1.7889888422 6.2151676035 0.4918695432 0.2500000000 0.1345344165 0.0094747862 5.3669665266 4.2071298166 0.0005733922 0.7500000000 0.0911048306 7.1589376244 5.3669665266 3.6218163193 0.5013023865 0.7500000000 0.0783746628 3.3904582013 5.3669665266 1.3072471730 0.2374245301 0.7500000000 0.0282820729 10.9150233493 5.3669665266 1.3110919484 0.7644113865 0.7500000000 0.0283071586 9.9631501173 1.7889888422 34.0956403049 0.6970437017 0.2500000000 0.7382600757 5.8456836684 1.7889888422 35.5211770172 0.4086441836 0.2500000000 0.7691617386 10.4512323706 5.3669665266 36.8515413579 0.7311677304 0.7500000000 0.7979350172 3.7679463727 5.3669665266 37.0252967301 0.2630965017 0.7500000000 0.8017493379 -0.0755639614 5.3669665266 39.3059341555 -0.0061346825 0.7500000000 0.8511659887 7.2675563089 5.3669665266 39.9688961539 0.5081304568 0.7500000000 0.8654655835 0.0046586550 1.7889888422 41.9718363891 -0.0005733922 0.2500000000 0.9088951694 7.1336634913 1.7889888422 42.5622474381 0.4986976135 0.2500000000 0.9216253372 10.9021429144 1.7889888422 44.8768165844 0.7625754699 0.2500000000 0.9717179271 3.3775777664 1.7889888422 44.8729718090 0.2355886135 0.2500000000 0.9716928414 -- max. stress : 0.0000173286 -- -- force acting on the unit cell -- a_vector -0.0000776259 -0.0000000000 -0.0000637571 b_vector 0.0000000000 0.0001240029 0.0000000000 c_vector -0.0002062068 0.0000000000 -0.0001996203 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0007231969 -0.0000000000 0.0008868433 b_vector -0.0000000000 -0.0007103275 -0.0000000000 c_vector 0.0028801044 0.0000000000 -0.0107789614 max: 0.0107789614 -- new lattice -- a_vector 14.2791908713 -0.0000000000 0.0059843950 b_vector -0.0000000000 7.1552450414 -0.0000000000 c_vector 0.0170135457 0.0000000000 46.1681872443 -- new cps and pos -- 4.3304239338 5.3664337810 12.0858708427 0.3029562983 0.7500000000 0.2617399243 8.4480099523 5.3664337810 10.6609229834 0.5913558164 0.7500000000 0.2308382614 3.8421451320 1.7888112603 9.3305827610 0.2688322696 0.2500000000 0.2020649828 10.5257586520 1.7888112603 9.1572836090 0.7369034983 0.2500000000 0.1982506621 0.0901304968 1.7888112603 6.8714332146 0.0061346825 0.2500000000 0.1488340113 7.0257879985 1.7888112603 6.2141536734 0.4918695432 0.2500000000 0.1345344165 0.0097375924 5.3664337810 4.2061483096 0.0005733922 0.7500000000 0.0911048306 7.1595258919 5.3664337810 3.6214160985 0.5013023865 0.7500000000 0.0783746628 3.3907113614 5.3664337810 1.3071528800 0.2374245301 0.7500000000 0.0282820729 10.9156576968 5.3664337810 1.3114647398 0.7644113865 0.7500000000 0.0283071586 9.9657804832 1.7888112603 34.0883007966 0.6970437017 0.2500000000 0.7382600757 5.8481944647 1.7888112603 35.5132486559 0.4086441836 0.2500000000 0.7691617386 10.4540592850 5.3664337810 36.8435888783 0.7311677304 0.7500000000 0.7979350172 3.7704457651 5.3664337810 37.0168880303 0.2630965017 0.7500000000 0.8017493379 -0.0731169510 5.3664337810 39.2967540297 -0.0061346825 0.7500000000 0.8511659887 7.2704164185 5.3664337810 39.9600179659 0.5081304568 0.7500000000 0.8654655835 0.0072759534 1.7888112603 41.9620389347 -0.0005733922 0.2500000000 0.9088951694 7.1366785251 1.7888112603 42.5527555408 0.4986976135 0.2500000000 0.9216253372 10.9054930557 1.7888112603 44.8670187593 0.7625754699 0.2500000000 0.9717179271 3.3805467202 1.7888112603 44.8627068995 0.2355886135 0.2500000000 0.9716928414 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4400 0.0000 -0.0001 14.2792 -0.0000 0.0170 0.0000 0.8781 0.0000 -0.0000 7.1552 0.0000 -0.0002 -0.0000 0.1361 0.0060 -0.0000 46.1682 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.27919 a2= 7.15525 a3= 46.16819 a.u. a = 90.00000 b = 89.95487 g = 90.00000 deg. axis angle 19.09734 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4400 0.0000 -0.0001 14.2792 -0.0000 0.0170 0.0000 0.8781 0.0000 -0.0000 7.1552 0.0000 -0.0002 -0.0000 0.1361 0.0060 -0.0000 46.1682 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.330423934 5.366433781 12.085870843 0.000000000 2 8.448009952 5.366433781 10.660922983 0.000000000 3 3.842145132 1.788811260 9.330582761 0.000000000 4 10.525758652 1.788811260 9.157283609 0.000000000 5 0.090130497 1.788811260 6.871433215 0.000000000 6 7.025787999 1.788811260 6.214153673 0.000000000 7 0.009737592 5.366433781 4.206148310 0.000000000 8 7.159525892 5.366433781 3.621416099 0.000000000 9 3.390711361 5.366433781 1.307152880 0.000000000 10 10.915657697 5.366433781 1.311464740 0.000000000 11 9.965780483 1.788811260 34.088300797 0.000000000 12 5.848194465 1.788811260 35.513248656 0.000000000 13 10.454059285 5.366433781 36.843588878 0.000000000 14 3.770445765 5.366433781 37.016888030 0.000000000 15 -0.073116951 5.366433781 39.296754030 0.000000000 16 7.270416418 5.366433781 39.960017966 0.000000000 17 0.007275953 1.788811260 41.962038935 0.000000000 18 7.136678525 1.788811260 42.552755541 0.000000000 19 10.905493056 1.788811260 44.867018759 0.000000000 20 3.380546720 1.788811260 44.862706900 0.000000000 === Symmetrized internal coordinates === 1 0.302956298 0.750000000 0.261739924 2 0.591355816 0.750000000 0.230838261 3 0.268832270 0.250000000 0.202064983 4 0.736903498 0.250000000 0.198250662 5 0.006134683 0.250000000 0.148834011 6 0.491869543 0.250000000 0.134534417 7 0.000573392 0.750000000 0.091104831 8 0.501302386 0.750000000 0.078374663 9 0.237424530 0.750000000 0.028282073 10 0.764411386 0.750000000 0.028307159 11 0.697043702 0.250000000 0.738260076 12 0.408644184 0.250000000 0.769161739 13 0.731167730 0.750000000 0.797935017 14 0.263096502 0.750000000 0.801749338 15 -0.006134683 0.750000000 0.851165989 16 0.508130457 0.750000000 0.865465583 17 -0.000573392 0.250000000 0.908895169 18 0.498697614 0.250000000 0.921625337 19 0.762575470 0.250000000 0.971717927 20 0.235588614 0.250000000 0.971692841 === Lattice parameters === a ,b ,c = 14.27919213 7.15524504 46.16819038 Bohr alpha,beta,gamma = 90.00000000 89.95487320 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 3.5776 0.0000 1.0000 0.0000 0.5000 -0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 3.5776 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 59 KNXP,KNYP,KNZP = 19 10 59 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 59 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5113 40811 40811 !pwBS kgp_reduced = 40811 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40811 !kgp = 40811 !kgp_reduced = 40811 !|| ista_kngp, iend_kngp = 1, 2041, mp_kngp = 2041, kngp = 40811 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 626 n_rGpv = 19 10 59 mmdim = 38 20 118 !pwBS: g_list size = 38 20 118 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 59083648 54267264 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 82447616 117263232 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 0.1100 0.3293 0.0680 0.2500 0.3750 0.5000 0.5000 2 0.1100 0.1098 0.0680 0.2500 0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5122 5122 6376 !# JJT(=sum(iba)) = 10199 MEAN GRV = 3.99902468 !# pwbs kg_gamma = 0 ! iba( 1) = 5077, nbase( 5077, 1) = 6376 ! iba( 2) = 5122, nbase( 5122, 2) = 5768 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2041, mp_kgpm = 2041, kgpm = 40811 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5077 <> !|| ik = 2 iba( 2) = 5122 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002024132380 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2024132380D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40811 newldg = 13525 Ewald sum = 0.215602455549D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 14 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.90600 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 13 m_ES_WF_in_Rspace(1) 0.03600 42 3 4 15 m_ES_Vnonlocal_W 0.03300 8 4 5 11 betar_dot_Psi 0.02700 12 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 10 modified_gram_schmidt 0.01700 4 7 8 16 evolve_WFs_in_subspace 0.01500 2 8 9 26 m_Force_term_drv_of_flmt 0.01500 1 9 10 12 energy_eigen_values 0.01100 4 10 11 4 m_PP_local_part 0.01000 1 11 12 22 m_CD_softpart 0.00700 1 12 13 25 m_CD_mix_pulay 0.00100 1 13 14 30 m_CD_wd_chgq 0.00100 1 14 <> ---- iteration(total, unitcell, ionic, elelctronic) = 4226 105 1 1 ---- TOTAL ENERGY FOR 4226 -TH ITER= -47.835815203434 edel = 0.307688D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.688859712342 HA= 221.780864166637 XC= -21.878246480258 LO= -532.463797745095 NL= 17.434049593900 EW= 215.602455549041 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1192, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 4226) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06100 23.55 6 1 2 17 decide_correction_vector 0.05700 22.01 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.22 54 3 4 20 prepare_Hloc_phi 0.04000 15.44 6 4 5 15 m_ES_Vnonlocal_W 0.03400 13.13 8 5 6 11 betar_dot_Psi 0.02400 9.27 10 6 7 8 m_XC_cal_potential 0.02400 9.27 2 7 8 16 evolve_WFs_in_subspace 0.01600 6.18 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.25 6 9 10 22 m_CD_softpart 0.00700 2.70 1 10 Total cputime of ( 4226 )-th iteration 0.25900 / 916.161 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4227 105 1 2 ---- TOTAL ENERGY FOR 4227 -TH ITER= -76.047875785268 edel = -0.282121D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.810516297175 HA= 309.040529950124 XC= -24.284522681991 LO= -629.899040393624 NL= 20.682185494008 EW= 215.602455549041 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 78, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 4227) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06100 22.34 6 1 2 17 decide_correction_vector 0.05500 20.15 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 16.12 54 3 4 20 prepare_Hloc_phi 0.04000 14.65 6 4 5 15 m_ES_Vnonlocal_W 0.03800 13.92 8 5 6 8 m_XC_cal_potential 0.03500 12.82 2 6 7 11 betar_dot_Psi 0.02100 7.69 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.49 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.40 6 9 10 22 m_CD_softpart 0.00700 2.56 1 10 Total cputime of ( 4227 )-th iteration 0.27300 / 916.434 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4228 105 1 3 ---- TOTAL ENERGY FOR 4228 -TH ITER= -77.742200841015 edel = -0.169433D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.677530333202 HA= 308.568263852704 XC= -24.386875819593 LO= -628.871511140286 NL= 19.667936383917 EW= 215.602455549041 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 4228) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06200 23.85 6 1 2 17 decide_correction_vector 0.05600 21.54 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.15 54 3 4 20 prepare_Hloc_phi 0.03900 15.00 6 4 5 15 m_ES_Vnonlocal_W 0.03400 13.08 8 5 6 11 betar_dot_Psi 0.02500 9.62 10 6 7 8 m_XC_cal_potential 0.02400 9.23 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.77 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.62 6 9 10 22 m_CD_softpart 0.00800 3.08 1 10 Total cputime of ( 4228 )-th iteration 0.26000 / 916.695 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4229 105 1 4 ---- TOTAL ENERGY FOR 4229 -TH ITER= -78.196057304759 edel = -0.453856D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.222312950921 HA= 305.313028058987 XC= -24.280785370126 LO= -624.989565499247 NL= 18.936497005665 EW= 215.602455549041 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4230 105 1 5 ---- TOTAL ENERGY FOR 4230 -TH ITER= -78.430803716331 edel = -0.234746D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.367012034930 HA= 301.652442068638 XC= -23.975859235316 LO= -619.755362406651 NL= 17.678508273027 EW= 215.602455549041 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4231 105 1 6 ---- TOTAL ENERGY FOR 4231 -TH ITER= -78.462887959501 edel = -0.320842D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.352336711991 HA= 300.871172910168 XC= -23.968590330515 LO= -618.935995948696 NL= 17.615733148510 EW= 215.602455549041 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4232 105 1 7 ---- TOTAL ENERGY FOR 4232 -TH ITER= -78.523590267704 edel = -0.607023D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.330263562610 HA= 298.553696228516 XC= -23.961405140189 LO= -616.551155898464 NL= 17.502555430783 EW= 215.602455549041 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4233 105 1 8 ---- TOTAL ENERGY FOR 4233 -TH ITER= -78.539820576976 edel = -0.162303D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.279387243471 HA= 297.805768992682 XC= -23.942494489054 LO= -615.736668627823 NL= 17.451730754708 EW= 215.602455549041 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 496, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4234 105 1 9 ---- TOTAL ENERGY FOR 4234 -TH ITER= -78.580796905588 edel = -0.409763D-01 : SOLVER = SUBMAT + RMM3 KI= 30.183905036321 HA= 294.995435613213 XC= -23.905598057622 LO= -612.878975563600 NL= 17.421980517058 EW= 215.602455549041 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1312, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 4234) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03200 20.00 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02700 16.88 36 2 3 11 betar_dot_Psi 0.02500 15.62 10 3 4 8 m_XC_cal_potential 0.02400 15.00 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.38 2 5 6 10 modified_gram_schmidt 0.01400 8.75 2 6 7 22 m_CD_softpart 0.00700 4.38 1 7 8 12 energy_eigen_values 0.00400 2.50 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 4234 )-th iteration 0.16000 / 918.151 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4235 105 1 10 ---- TOTAL ENERGY FOR 4235 -TH ITER= -78.590201196257 edel = -0.940429D-02 : SOLVER = SUBMAT + RMM3 KI= 30.146337373629 HA= 293.850329733396 XC= -23.891916023632 LO= -611.707365690820 NL= 17.409957862130 EW= 215.602455549041 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 346, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4236 105 1 11 ---- TOTAL ENERGY FOR 4236 -TH ITER= -78.590500142706 edel = -0.298946D-03 : SOLVER = SUBMAT + RMM3 KI= 30.158412942105 HA= 294.158798047772 XC= -23.896339843126 LO= -612.030846082469 NL= 17.417019243971 EW= 215.602455549041 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2466, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4237 105 1 12 ---- TOTAL ENERGY FOR 4237 -TH ITER= -78.587457528603 edel = 0.304261D-02 : SOLVER = SUBMAT + RMM3 KI= 30.177757767864 HA= 293.915671545376 XC= -23.902510360824 LO= -611.806666641965 NL= 17.425834611904 EW= 215.602455549041 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3569, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4238 105 1 13 ---- TOTAL ENERGY FOR 4238 -TH ITER= -78.598704548776 edel = -0.112470D-01 : SOLVER = SUBMAT + RMM3 KI= 30.144467577916 HA= 292.680552166763 XC= -23.889365074403 LO= -610.551787036425 NL= 17.414972268332 EW= 215.602455549041 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4333, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4239 105 1 14 ---- TOTAL ENERGY FOR 4239 -TH ITER= -78.603492074881 edel = -0.478753D-02 : SOLVER = SUBMAT + RMM3 KI= 30.094055158311 HA= 291.165458611135 XC= -23.869046429414 LO= -608.990041513262 NL= 17.393626549309 EW= 215.602455549041 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4312, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4240 105 1 15 ---- TOTAL ENERGY FOR 4240 -TH ITER= -78.604071890164 edel = -0.579815D-03 : SOLVER = SUBMAT + RMM3 KI= 30.064890917107 HA= 290.779316510634 XC= -23.858261960503 LO= -608.560924070757 NL= 17.368451164314 EW= 215.602455549041 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2939, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4241 105 1 16 ---- TOTAL ENERGY FOR 4241 -TH ITER= -78.604188814816 edel = -0.116925D-03 : SOLVER = SUBMAT + RMM3 KI= 30.063684666883 HA= 290.974127912259 XC= -23.858085100189 LO= -608.761477635852 NL= 17.375105793043 EW= 215.602455549041 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1061, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4242 105 1 17 ---- TOTAL ENERGY FOR 4242 -TH ITER= -78.604575539261 edel = -0.386724D-03 : SOLVER = SUBMAT + RMM3 KI= 30.067678216993 HA= 291.150800289789 XC= -23.860150892998 LO= -608.942413756027 NL= 17.377055053940 EW= 215.602455549041 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4243 105 1 18 ---- TOTAL ENERGY FOR 4243 -TH ITER= -78.604438879178 edel = 0.136660D-03 : SOLVER = SUBMAT + RMM3 KI= 30.074240880679 HA= 291.429115152325 XC= -23.862861333990 LO= -609.228549250556 NL= 17.381160123324 EW= 215.602455549041 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4244 105 1 19 ---- TOTAL ENERGY FOR 4244 -TH ITER= -78.604569239742 edel = -0.130361D-03 : SOLVER = SUBMAT + RMM3 KI= 30.069933820299 HA= 291.295281552069 XC= -23.860928916420 LO= -609.090611532788 NL= 17.379300288057 EW= 215.602455549041 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4245 105 1 20 ---- TOTAL ENERGY FOR 4245 -TH ITER= -78.604602466170 edel = -0.332264D-04 : SOLVER = SUBMAT + RMM3 KI= 30.069206310798 HA= 291.231057066720 XC= -23.860591000327 LO= -609.026179813397 NL= 17.379449420995 EW= 215.602455549041 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4246 105 1 21 ---- TOTAL ENERGY FOR 4246 -TH ITER= -78.604616849564 edel = -0.143834D-04 : SOLVER = SUBMAT + RMM3 KI= 30.067444880491 HA= 291.163876088619 XC= -23.859875822218 LO= -608.957028453538 NL= 17.378510908040 EW= 215.602455549041 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4247 105 1 22 ---- TOTAL ENERGY FOR 4247 -TH ITER= -78.604617528247 edel = -0.678683D-06 : SOLVER = SUBMAT + RMM3 KI= 30.066655669591 HA= 291.128748931877 XC= -23.859549825342 LO= -608.921241701073 NL= 17.378313847659 EW= 215.602455549041 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4248 105 1 23 ---- TOTAL ENERGY FOR 4248 -TH ITER= -78.604618082518 edel = -0.554271D-06 : SOLVER = SUBMAT + RMM3 KI= 30.066600725862 HA= 291.128549636568 XC= -23.859536311110 LO= -608.920960154154 NL= 17.378272471276 EW= 215.602455549041 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4249 105 1 24 ---- TOTAL ENERGY FOR 4249 -TH ITER= -78.604618494573 edel = -0.412055D-06 : SOLVER = SUBMAT + RMM3 KI= 30.066707670550 HA= 291.131169763491 XC= -23.859583869160 LO= -608.923725841295 NL= 17.378358232801 EW= 215.602455549041 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4250 105 1 25 ---- TOTAL ENERGY FOR 4250 -TH ITER= -78.604618891961 edel = -0.397388D-06 : SOLVER = SUBMAT + RMM3 KI= 30.066821080552 HA= 291.136465038833 XC= -23.859627415038 LO= -608.929147787961 NL= 17.378414642613 EW= 215.602455549041 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4251 105 1 26 ---- TOTAL ENERGY FOR 4251 -TH ITER= -78.604619118674 edel = -0.226713D-06 : SOLVER = SUBMAT + RMM3 KI= 30.067099653658 HA= 291.149940843676 XC= -23.859738564611 LO= -608.942916676752 NL= 17.378540076315 EW= 215.602455549041 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4252 105 1 27 ---- TOTAL ENERGY FOR 4252 -TH ITER= -78.604619168650 edel = -0.499764D-07 : SOLVER = SUBMAT + RMM3 KI= 30.067038124079 HA= 291.147274680282 XC= -23.859714015969 LO= -608.940168860284 NL= 17.378495354201 EW= 215.602455549041 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4253 105 1 28 ---- TOTAL ENERGY FOR 4253 -TH ITER= -78.604619203346 edel = -0.346958D-07 : SOLVER = SUBMAT + RMM3 KI= 30.067014075257 HA= 291.146713714195 XC= -23.859704617563 LO= -608.939581416020 NL= 17.378483491745 EW= 215.602455549041 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4254 105 1 29 ---- TOTAL ENERGY FOR 4254 -TH ITER= -78.604619211758 edel = -0.841207D-08 : SOLVER = SUBMAT + RMM3 KI= 30.067022191839 HA= 291.147388250074 XC= -23.859706882354 LO= -608.940265728443 NL= 17.378487408085 EW= 215.602455549041 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4255 105 1 30 ---- TOTAL ENERGY FOR 4255 -TH ITER= -78.604619225376 edel = -0.136177D-07 : SOLVER = SUBMAT + RMM3 KI= 30.067005795929 HA= 291.146543841452 XC= -23.859700356131 LO= -608.939406125769 NL= 17.378482070102 EW= 215.602455549041 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 4255) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03400 20.48 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02600 15.66 36 2 3 8 m_XC_cal_potential 0.02400 14.46 2 3 4 11 betar_dot_Psi 0.02300 13.86 10 4 5 10 modified_gram_schmidt 0.01800 10.84 2 5 6 16 evolve_WFs_in_subspace 0.01500 9.04 2 6 7 22 m_CD_softpart 0.00700 4.22 1 7 8 12 energy_eigen_values 0.00500 3.01 2 8 9 23 m_CD_hardpart 0.00100 0.60 1 9 10 25 m_CD_mix_pulay 0.00100 0.60 1 10 Total cputime of ( 4255 )-th iteration 0.16600 / 921.541 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4256 105 1 31 ---- TOTAL ENERGY FOR 4256 -TH ITER= -78.604619227564 edel = -0.218820D-08 : SOLVER = SUBMAT + RMM3 KI= 30.066991205314 HA= 291.146039928845 XC= -23.859694420204 LO= -608.938885565052 NL= 17.378474074493 EW= 215.602455549041 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 4256) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 20.50 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02800 17.39 36 2 3 8 m_XC_cal_potential 0.02400 14.91 2 3 4 11 betar_dot_Psi 0.02300 14.29 10 4 5 10 modified_gram_schmidt 0.01500 9.32 2 5 6 16 evolve_WFs_in_subspace 0.01500 9.32 2 6 7 22 m_CD_softpart 0.00700 4.35 1 7 8 12 energy_eigen_values 0.00600 3.73 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 10 25 m_CD_mix_pulay 0.00100 0.62 1 10 Total cputime of ( 4256 )-th iteration 0.16100 / 921.703 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4257 105 1 32 ---- TOTAL ENERGY FOR 4257 -TH ITER= -78.604619228958 edel = -0.139416D-08 : SOLVER = SUBMAT + RMM3 KI= 30.066988230710 HA= 291.145924025373 XC= -23.859693319698 LO= -608.938767579912 NL= 17.378473865528 EW= 215.602455549041 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1394D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.994533430782D-03 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 4257 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.330424 5.366434 12.085871 -0.000270 0.000000 0.000957 0.000995 !forc 2 11 9.965780 1.788811 34.088301 0.000270 0.000000 -0.000957 0.000995 !forc 3 2 8.448010 5.366434 10.660923 -0.000312 0.000000 0.000709 0.000774 !forc 4 12 5.848194 1.788811 35.513249 0.000312 0.000000 -0.000709 0.000774 !forc 5 3 3.842145 1.788811 9.330583 -0.000177 0.000000 0.000685 0.000707 !forc 6 13 10.454059 5.366434 36.843589 0.000177 0.000000 -0.000685 0.000707 !forc 7 4 10.525759 1.788811 9.157284 -0.000178 0.000000 0.000603 0.000628 !forc 8 14 3.770446 5.366434 37.016888 0.000178 0.000000 -0.000603 0.000628 !forc 9 5 0.090130 1.788811 6.871433 -0.000083 0.000000 0.000527 0.000533 !forc 10 15 -0.073117 5.366434 39.296754 0.000083 0.000000 -0.000527 0.000533 STRESS TENSOR KI 0.0042124338 -0.0000000000 0.0000047899 -0.0000000000 0.0042511043 -0.0000000000 0.0000047899 -0.0000000000 0.0042846674 STRESS TENSOR G1 -0.0004182464 0.0000000000 -0.0000044487 0.0000000000 -0.0004166372 0.0000000000 -0.0000044487 0.0000000000 -0.0004277446 STRESS TENSOR G2 0.0002964813 -0.0000000000 0.0000029576 -0.0000000000 0.0002964265 -0.0000000000 0.0000029576 -0.0000000000 0.0003021580 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014279094 0.0000000000 -0.0000000000 0.0000000000 -0.0014279094 0.0000000000 -0.0000000000 0.0000000000 -0.0014279094 STRESS TENSOR XC -0.0015496746 0.0000000000 -0.0000014911 0.0000000000 -0.0015481202 0.0000000000 -0.0000014911 0.0000000000 -0.0015534960 STRESS TENSOR LO -0.1246261397 0.0000000000 0.0006175667 0.0000000000 -0.1266299668 0.0000000000 0.0006175667 0.0000000000 0.1202637284 STRESS TENSOR HA 0.0601949866 -0.0000000000 -0.0001291140 -0.0000000000 0.0610281137 -0.0000000000 -0.0001291140 -0.0000000000 -0.0595012143 STRESS TENSOR NL 0.0051647441 -0.0000000000 -0.0000539605 -0.0000000000 0.0051724300 -0.0000000000 -0.0000539605 -0.0000000000 0.0051384154 STRESS TENSOR EW 0.0565983047 -0.0000000000 -0.0004424568 -0.0000000000 0.0577444238 -0.0000000000 -0.0004424568 -0.0000000000 -0.0686357158 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000053450 -0.0000000000 -0.0000046657 -0.0000000000 0.0000179848 0.0000000000 -0.0000046657 0.0000000000 -0.0000036148 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000053450 -0.0000000000 -0.0000046657 -0.0000000000 0.0000179848 0.0000000000 -0.0000046657 0.0000000000 -0.0000036148 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.33042393 5.36643378 12.08587084 0.3029563 0.7500000 0.2617399 !ion 2 8.44800995 5.36643378 10.66092298 0.5913558 0.7500000 0.2308383 !ion 3 3.84214513 1.78881126 9.33058276 0.2688323 0.2500000 0.2020650 !ion 4 10.52575865 1.78881126 9.15728361 0.7369035 0.2500000 0.1982507 !ion 5 0.09013050 1.78881126 6.87143321 0.0061347 0.2500000 0.1488340 !ion 6 7.02578800 1.78881126 6.21415367 0.4918695 0.2500000 0.1345344 !ion 7 0.00973759 5.36643378 4.20614831 0.0005734 0.7500000 0.0911048 !ion 8 7.15952589 5.36643378 3.62141610 0.5013024 0.7500000 0.0783747 !ion 9 3.39071136 5.36643378 1.30715288 0.2374245 0.7500000 0.0282821 !ion 10 10.91565770 5.36643378 1.31146474 0.7644114 0.7500000 0.0283072 !ion 11 9.96578048 1.78881126 34.08830080 0.6970437 0.2500000 0.7382601 !ion 12 5.84819446 1.78881126 35.51324866 0.4086442 0.2500000 0.7691617 !ion 13 10.45405929 5.36643378 36.84358888 0.7311677 0.7500000 0.7979350 !ion 14 3.77044577 5.36643378 37.01688803 0.2630965 0.7500000 0.8017493 !ion 15 -0.07311695 5.36643378 39.29675403 -0.0061347 0.7500000 0.8511660 !ion 16 7.27041642 5.36643378 39.96001797 0.5081305 0.7500000 0.8654656 !ion 17 0.00727595 1.78881126 41.96203893 -0.0005734 0.2500000 0.9088952 !ion 18 7.13667853 1.78881126 42.55275554 0.4986976 0.2500000 0.9216253 !ion 19 10.90549306 1.78881126 44.86701876 0.7625755 0.2500000 0.9717179 !ion 20 3.38054672 1.78881126 44.86270690 0.2355886 0.2500000 0.9716928 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05494601 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.005087 0.016062 0.022924 0.070291 0.081549 0.098196 ik = 2 0.028950 0.042000 0.048631 0.098976 0.100636 0.130163 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 13 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07400 3 1 2 15 m_ES_Vnonlocal_W 0.03600 8 2 3 13 m_ES_WF_in_Rspace(1) 0.03200 36 3 4 11 betar_dot_Psi 0.02000 10 4 5 10 modified_gram_schmidt 0.01500 2 5 6 16 evolve_WFs_in_subspace 0.01500 2 6 7 26 m_Force_term_drv_of_flmt 0.01500 1 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00600 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 23 m_CD_hardpart 0.00100 1 11 12 28 m_Force_term_Elocal_and_Epc 0.00100 1 12 13 30 m_CD_wd_chgq 0.00100 1 13 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.302956 0.750000 0.261740 4.3304 5.3664 12.0859 1 1 1 !** 2 0.591356 0.750000 0.230838 8.4480 5.3664 10.6609 1 1 1 !** 3 0.268832 0.250000 0.202065 3.8421 1.7888 9.3306 1 1 1 !** 4 0.736903 0.250000 0.198251 10.5258 1.7888 9.1573 1 1 1 !** 5 0.006135 0.250000 0.148834 0.0901 1.7888 6.8714 1 1 1 !** 6 0.491870 0.250000 0.134534 7.0258 1.7888 6.2142 1 1 1 !** 7 0.000573 0.750000 0.091105 0.0097 5.3664 4.2061 1 1 1 !** 8 0.501302 0.750000 0.078375 7.1595 5.3664 3.6214 1 1 1 !** 9 0.237425 0.750000 0.028282 3.3907 5.3664 1.3072 1 1 1 !** 10 0.764411 0.750000 0.028307 10.9157 5.3664 1.3115 1 1 1 !** 11 0.697044 0.250000 0.738260 9.9658 1.7888 34.0883 1 1 1 !** 12 0.408644 0.250000 0.769162 5.8482 1.7888 35.5132 1 1 1 !** 13 0.731168 0.750000 0.797935 10.4541 5.3664 36.8436 1 1 1 !** 14 0.263097 0.750000 0.801749 3.7704 5.3664 37.0169 1 1 1 !** 15 -0.006135 0.750000 0.851166 -0.0731 5.3664 39.2968 1 1 1 !** 16 0.508130 0.750000 0.865466 7.2704 5.3664 39.9600 1 1 1 !** 17 -0.000573 0.250000 0.908895 0.0073 1.7888 41.9620 1 1 1 !** 18 0.498698 0.250000 0.921625 7.1367 1.7888 42.5528 1 1 1 !** 19 0.762575 0.250000 0.971718 10.9055 1.7888 44.8670 1 1 1 !** 20 0.235589 0.250000 0.971693 3.3805 1.7888 44.8627 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2791908713 -0.0000000000 0.0059843950 b_vector -0.0000000000 7.1552450414 -0.0000000000 c_vector 0.0170135457 0.0000000000 46.1681872443 -- stress tensor obtained from iteration_unit_cell 105 -- -0.0000053450 -0.0000000000 -0.0000046657 -0.0000000000 0.0000179848 0.0000000000 -0.0000046657 0.0000000000 -0.0000036148 -- current cps and pos -- 4.3304239338 5.3664337810 12.0858708427 0.3029562983 0.7500000000 0.2617399243 8.4480099523 5.3664337810 10.6609229834 0.5913558164 0.7500000000 0.2308382614 3.8421451320 1.7888112603 9.3305827610 0.2688322696 0.2500000000 0.2020649828 10.5257586520 1.7888112603 9.1572836090 0.7369034983 0.2500000000 0.1982506621 0.0901304968 1.7888112603 6.8714332146 0.0061346825 0.2500000000 0.1488340113 7.0257879985 1.7888112603 6.2141536734 0.4918695432 0.2500000000 0.1345344165 0.0097375924 5.3664337810 4.2061483096 0.0005733922 0.7500000000 0.0911048306 7.1595258919 5.3664337810 3.6214160985 0.5013023865 0.7500000000 0.0783746628 3.3907113614 5.3664337810 1.3071528800 0.2374245301 0.7500000000 0.0282820729 10.9156576968 5.3664337810 1.3114647398 0.7644113865 0.7500000000 0.0283071586 9.9657804832 1.7888112603 34.0883007966 0.6970437017 0.2500000000 0.7382600757 5.8481944647 1.7888112603 35.5132486559 0.4086441836 0.2500000000 0.7691617386 10.4540592850 5.3664337810 36.8435888783 0.7311677304 0.7500000000 0.7979350172 3.7704457651 5.3664337810 37.0168880303 0.2630965017 0.7500000000 0.8017493379 -0.0731169510 5.3664337810 39.2967540297 -0.0061346825 0.7500000000 0.8511659887 7.2704164185 5.3664337810 39.9600179659 0.5081304568 0.7500000000 0.8654655835 0.0072759534 1.7888112603 41.9620389347 -0.0005733922 0.2500000000 0.9088951694 7.1366785251 1.7888112603 42.5527555408 0.4986976135 0.2500000000 0.9216253372 10.9054930557 1.7888112603 44.8670187593 0.7625754699 0.2500000000 0.9717179271 3.3805467202 1.7888112603 44.8627068995 0.2355886135 0.2500000000 0.9716928414 -- max. stress : 0.0000179848 -- -- force acting on the unit cell -- a_vector -0.0000763500 -0.0000000000 -0.0000666447 b_vector 0.0000000000 0.0001286856 0.0000000000 c_vector -0.0002155000 0.0000000000 -0.0001669696 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0004766936 -0.0000000000 -0.0002109426 b_vector -0.0000000000 0.0010629044 -0.0000000000 c_vector -0.0006746155 0.0000000000 -0.0093493811 max: 0.0093493811 -- new lattice -- a_vector 14.2787141777 -0.0000000000 0.0057734524 b_vector -0.0000000000 7.1563079458 -0.0000000000 c_vector 0.0163389302 0.0000000000 46.1588378632 -- new cps and pos -- 4.3301029427 5.3672309594 12.0833598300 0.3029562983 0.7500000000 0.2617399243 8.4475723297 5.3672309594 10.6586400464 0.5913558164 0.7500000000 0.2308382614 3.8418806652 1.7890769865 9.3286368703 0.2688322696 0.2500000000 0.2020649828 10.5252736318 1.7890769865 9.1552746437 0.7369034983 0.2500000000 0.1982506621 0.0900271667 1.7890769865 6.8700404147 0.0061346825 0.2500000000 0.1488340113 7.0254627685 1.7890769865 6.2127921037 0.4918695432 0.2500000000 0.1345344165 0.0096758583 5.3672309594 4.2052964149 0.0005733922 0.7500000000 0.0911048306 7.1592340515 5.3672309594 3.6205775979 0.5013023865 0.7500000000 0.0783746628 3.3905791031 5.3672309594 1.3068383772 0.2374245301 0.7500000000 0.0282820729 10.9152742104 5.3672309594 1.3110388384 0.7644113865 0.7500000000 0.0283071586 9.9649501653 1.7890769865 34.0812514856 0.6970437017 0.2500000000 0.7382600757 5.8474807782 1.7890769865 35.5059712693 0.4086441836 0.2500000000 0.7691617386 10.4531724428 5.3672309594 36.8359744454 0.7311677304 0.7500000000 0.7979350172 3.7697794761 5.3672309594 37.0093366719 0.2630965017 0.7500000000 0.8017493379 -0.0736882364 5.3672309594 39.2887974486 -0.0061346825 0.7500000000 0.8511659887 7.2695903395 5.3672309594 39.9518192120 0.5081304568 0.7500000000 0.8654655835 0.0066630719 1.7890769865 41.9535414483 -0.0005733922 0.2500000000 0.9088951694 7.1358190565 1.7890769865 42.5440337177 0.4986976135 0.2500000000 0.9216253372 10.9044740049 1.7890769865 44.8577729384 0.7625754699 0.2500000000 0.9717179271 3.3797788976 1.7890769865 44.8535724772 0.2355886135 0.2500000000 0.9716928414 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4400 0.0000 -0.0001 14.2787 -0.0000 0.0163 0.0000 0.8780 0.0000 -0.0000 7.1563 0.0000 -0.0002 -0.0000 0.1361 0.0058 -0.0000 46.1588 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.27872 a2= 7.15631 a3= 46.15884 a.u. a = 90.00000 b = 89.95655 g = 90.00000 deg. axis angle 19.10039 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4400 0.0000 -0.0001 14.2787 -0.0000 0.0163 0.0000 0.8780 0.0000 -0.0000 7.1563 0.0000 -0.0002 -0.0000 0.1361 0.0058 -0.0000 46.1588 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.330102943 5.367230959 12.083359830 0.000000000 2 8.447572330 5.367230959 10.658640046 0.000000000 3 3.841880665 1.789076986 9.328636870 0.000000000 4 10.525273632 1.789076986 9.155274644 0.000000000 5 0.090027167 1.789076986 6.870040415 0.000000000 6 7.025462768 1.789076986 6.212792104 0.000000000 7 0.009675858 5.367230959 4.205296415 0.000000000 8 7.159234052 5.367230959 3.620577598 0.000000000 9 3.390579103 5.367230959 1.306838377 0.000000000 10 10.915274210 5.367230959 1.311038838 0.000000000 11 9.964950165 1.789076986 34.081251486 0.000000000 12 5.847480778 1.789076986 35.505971269 0.000000000 13 10.453172443 5.367230959 36.835974445 0.000000000 14 3.769779476 5.367230959 37.009336672 0.000000000 15 -0.073688236 5.367230959 39.288797449 0.000000000 16 7.269590339 5.367230959 39.951819212 0.000000000 17 0.006663072 1.789076986 41.953541448 0.000000000 18 7.135819056 1.789076986 42.544033718 0.000000000 19 10.904474005 1.789076986 44.857772938 0.000000000 20 3.379778898 1.789076986 44.853572477 0.000000000 === Symmetrized internal coordinates === 1 0.302956298 0.750000000 0.261739924 2 0.591355816 0.750000000 0.230838261 3 0.268832270 0.250000000 0.202064983 4 0.736903498 0.250000000 0.198250662 5 0.006134683 0.250000000 0.148834011 6 0.491869543 0.250000000 0.134534417 7 0.000573392 0.750000000 0.091104831 8 0.501302386 0.750000000 0.078374663 9 0.237424530 0.750000000 0.028282073 10 0.764411386 0.750000000 0.028307159 11 0.697043702 0.250000000 0.738260076 12 0.408644184 0.250000000 0.769161739 13 0.731167730 0.750000000 0.797935017 14 0.263096502 0.750000000 0.801749338 15 -0.006134683 0.750000000 0.851165989 16 0.508130457 0.750000000 0.865465583 17 -0.000573392 0.250000000 0.908895169 18 0.498697614 0.250000000 0.921625337 19 0.762575470 0.250000000 0.971717927 20 0.235588614 0.250000000 0.971692841 === Lattice parameters === a ,b ,c = 14.27871534 7.15630795 46.15884076 Bohr alpha,beta,gamma = 90.00000000 89.95655194 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 3.5782 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 3.5782 -0.0000 -1.0000 -0.0000 0.5000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 59 KNXP,KNYP,KNZP = 19 10 59 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 59 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5113 40811 40811 !pwBS kgp_reduced = 40811 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40811 !kgp = 40811 !kgp_reduced = 40811 !|| ista_kngp, iend_kngp = 1, 2041, mp_kngp = 2041, kngp = 40811 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 720 n_rGpv = 19 10 59 mmdim = 38 20 118 !pwBS: g_list size = 38 20 118 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 62420800 117279872 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 78418496 78418624 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 0.1100 0.3292 0.0680 0.2500 0.3750 0.5000 0.5000 2 0.1100 0.1097 0.0680 0.2500 0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5122 5122 6376 !# JJT(=sum(iba)) = 10199 MEAN GRV = 3.99914970 !# pwbs kg_gamma = 0 ! iba( 1) = 5077, nbase( 5077, 1) = 6376 ! iba( 2) = 5122, nbase( 5122, 2) = 5766 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2041, mp_kgpm = 2041, kgpm = 40811 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5077 <> !|| ik = 2 iba( 2) = 5122 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002024309221 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2024309221D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40811 newldg = 13521 Ewald sum = 0.215505292928D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 17 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.87800 1 1 2 8 m_XC_cal_potential 0.08600 4 2 3 13 m_ES_WF_in_Rspace(1) 0.03800 42 3 4 15 m_ES_Vnonlocal_W 0.03600 8 4 5 11 betar_dot_Psi 0.02500 12 5 6 10 modified_gram_schmidt 0.01800 4 6 7 2 m_PP_vanderbilt_type 0.01700 2 7 8 16 evolve_WFs_in_subspace 0.01500 2 8 9 26 m_Force_term_drv_of_flmt 0.01500 1 9 10 4 m_PP_local_part 0.01300 1 10 11 12 energy_eigen_values 0.01200 4 11 12 22 m_CD_softpart 0.00700 1 12 13 23 m_CD_hardpart 0.00100 1 13 14 25 m_CD_mix_pulay 0.00100 1 14 15 6 m_IS_structure_factor 0.00100 1 15 16 28 m_Force_term_Elocal_and_Epc 0.00100 1 16 17 30 m_CD_wd_chgq 0.00100 1 17 <> ---- iteration(total, unitcell, ionic, elelctronic) = 4258 106 1 1 ---- TOTAL ENERGY FOR 4258 -TH ITER= -47.857457936961 edel = 0.307472D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.737990279967 HA= 222.049881075992 XC= -21.880327904398 LO= -532.753336134143 NL= 17.483263776739 EW= 215.505292927750 PC= 0.000000000000 EN= -0.000221958868 PHYSICALLY CORRECT ENERGY = -47.857346957527 ### Warning(4202): Number of <> = 1075, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 4258) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06300 24.32 6 1 2 17 decide_correction_vector 0.05600 21.62 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 16.60 54 3 4 20 prepare_Hloc_phi 0.04000 15.44 6 4 5 15 m_ES_Vnonlocal_W 0.03500 13.51 8 5 6 8 m_XC_cal_potential 0.02400 9.27 2 6 7 11 betar_dot_Psi 0.02200 8.49 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.79 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.63 6 9 10 22 m_CD_softpart 0.00700 2.70 1 10 Total cputime of ( 4258 )-th iteration 0.25900 / 923.265 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4259 106 1 2 ---- TOTAL ENERGY FOR 4259 -TH ITER= -76.081151453238 edel = -0.282237D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.786485521249 HA= 308.201820245925 XC= -24.274575186098 LO= -628.948187572644 NL= 20.648012610580 EW= 215.505292927750 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 108, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4260 106 1 3 ---- TOTAL ENERGY FOR 4260 -TH ITER= -77.751055000473 edel = -0.166990D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.676113505681 HA= 308.260066249171 XC= -24.387179449671 LO= -628.468224684982 NL= 19.662876451578 EW= 215.505292927750 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4261 106 1 4 ---- TOTAL ENERGY FOR 4261 -TH ITER= -78.196507366432 edel = -0.445452D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.223262118810 HA= 305.198921089547 XC= -24.281484069445 LO= -624.775857314649 NL= 18.933357881554 EW= 215.505292927750 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4262 106 1 5 ---- TOTAL ENERGY FOR 4262 -TH ITER= -78.427423708501 edel = -0.230916D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.369881913740 HA= 301.665916924900 XC= -23.976902712610 LO= -619.672121432174 NL= 17.680508669892 EW= 215.505292927750 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4263 106 1 6 ---- TOTAL ENERGY FOR 4263 -TH ITER= -78.460178900098 edel = -0.327552D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.355723324617 HA= 300.870276417945 XC= -23.969749245643 LO= -618.839921152789 NL= 17.618198828022 EW= 215.505292927750 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4264 106 1 7 ---- TOTAL ENERGY FOR 4264 -TH ITER= -78.525125869019 edel = -0.649470D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.331548277687 HA= 298.387840431853 XC= -23.962105698490 LO= -616.290925423909 NL= 17.503223616090 EW= 215.505292927750 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4265 106 1 8 ---- TOTAL ENERGY FOR 4265 -TH ITER= -78.541791701632 edel = -0.166658D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.277305154486 HA= 297.611106453127 XC= -23.941899234420 LO= -615.443431739292 NL= 17.449834736716 EW= 215.505292927750 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 411, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4266 106 1 9 ---- TOTAL ENERGY FOR 4266 -TH ITER= -78.580689792791 edel = -0.388981D-01 : SOLVER = SUBMAT + RMM3 KI= 30.183984670230 HA= 294.924693793900 XC= -23.905549110989 LO= -612.708544600684 NL= 17.419432527003 EW= 215.505292927750 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1231, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 4266) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03500 22.01 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02800 17.61 36 2 3 8 m_XC_cal_potential 0.02400 15.09 2 3 4 11 betar_dot_Psi 0.02100 13.21 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.43 2 5 6 10 modified_gram_schmidt 0.01400 8.81 2 6 7 22 m_CD_softpart 0.00700 4.40 1 7 8 12 energy_eigen_values 0.00500 3.14 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 4266 )-th iteration 0.15900 / 925.244 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4267 106 1 10 ---- TOTAL ENERGY FOR 4267 -TH ITER= -78.589862572726 edel = -0.917278D-02 : SOLVER = SUBMAT + RMM3 KI= 30.148815834777 HA= 293.840625367039 XC= -23.892729689512 LO= -611.600887566406 NL= 17.409020553626 EW= 215.505292927750 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 283, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4268 106 1 11 ---- TOTAL ENERGY FOR 4268 -TH ITER= -78.590388888961 edel = -0.526316D-03 : SOLVER = SUBMAT + RMM3 KI= 30.161277563067 HA= 294.101443172025 XC= -23.897378382653 LO= -611.878223844898 NL= 17.417199675748 EW= 215.505292927750 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2729, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4269 106 1 12 ---- TOTAL ENERGY FOR 4269 -TH ITER= -78.589320215000 edel = 0.106867D-02 : SOLVER = SUBMAT + RMM3 KI= 30.176732254515 HA= 293.632790616595 XC= -23.902273762235 LO= -611.428018820426 NL= 17.426156568802 EW= 215.505292927750 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3693, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4270 106 1 13 ---- TOTAL ENERGY FOR 4270 -TH ITER= -78.600126219387 edel = -0.108060D-01 : SOLVER = SUBMAT + RMM3 KI= 30.139205926251 HA= 292.356122561423 XC= -23.887391085570 LO= -610.125606551976 NL= 17.412250002735 EW= 215.505292927750 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4487, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4271 106 1 14 ---- TOTAL ENERGY FOR 4271 -TH ITER= -78.603048438305 edel = -0.292222D-02 : SOLVER = SUBMAT + RMM3 KI= 30.086509602159 HA= 290.877272860604 XC= -23.865990555157 LO= -608.595551338799 NL= 17.389418065138 EW= 215.505292927750 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4294, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4272 106 1 15 ---- TOTAL ENERGY FOR 4272 -TH ITER= -78.604168093261 edel = -0.111965D-02 : SOLVER = SUBMAT + RMM3 KI= 30.067462940312 HA= 290.735187606739 XC= -23.859247564346 LO= -608.422708311687 NL= 17.369844307971 EW= 215.505292927750 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2969, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4273 106 1 16 ---- TOTAL ENERGY FOR 4273 -TH ITER= -78.604420005319 edel = -0.251912D-03 : SOLVER = SUBMAT + RMM3 KI= 30.066192989230 HA= 290.957389361466 XC= -23.859025892964 LO= -608.648708759460 NL= 17.374439368659 EW= 215.505292927750 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 644, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4274 106 1 17 ---- TOTAL ENERGY FOR 4274 -TH ITER= -78.604597078258 edel = -0.177073D-03 : SOLVER = SUBMAT + RMM3 KI= 30.070996647585 HA= 291.117436705876 XC= -23.861448701758 LO= -608.815514410762 NL= 17.378639753052 EW= 215.505292927750 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 4274) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03500 20.23 8 1 2 8 m_XC_cal_potential 0.03300 19.08 2 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 16.18 36 3 4 11 betar_dot_Psi 0.02100 12.14 10 4 5 16 evolve_WFs_in_subspace 0.01500 8.67 2 5 6 10 modified_gram_schmidt 0.01400 8.09 2 6 7 22 m_CD_softpart 0.00700 4.05 1 7 8 12 energy_eigen_values 0.00600 3.47 2 8 9 23 m_CD_hardpart 0.00200 1.16 1 9 10 25 m_CD_mix_pulay 0.00100 0.58 1 10 Total cputime of ( 4274 )-th iteration 0.17300 / 926.541 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4275 106 1 18 ---- TOTAL ENERGY FOR 4275 -TH ITER= -78.604503081617 edel = 0.939966D-04 : SOLVER = SUBMAT + RMM3 KI= 30.074232824822 HA= 291.301440880952 XC= -23.862822034980 LO= -609.003455197817 NL= 17.380807517657 EW= 215.505292927750 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 4275) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03500 21.74 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02800 17.39 36 2 3 8 m_XC_cal_potential 0.02400 14.91 2 3 4 11 betar_dot_Psi 0.02100 13.04 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.32 2 5 6 10 modified_gram_schmidt 0.01400 8.70 2 6 7 22 m_CD_softpart 0.00700 4.35 1 7 8 12 energy_eigen_values 0.00500 3.11 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 10 25 m_CD_mix_pulay 0.00100 0.62 1 10 Total cputime of ( 4275 )-th iteration 0.16100 / 926.701 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4276 106 1 19 ---- TOTAL ENERGY FOR 4276 -TH ITER= -78.604597690031 edel = -0.946084D-04 : SOLVER = SUBMAT + RMM3 KI= 30.070752381697 HA= 291.187465776970 XC= -23.861230050139 LO= -608.886427071223 NL= 17.379548344914 EW= 215.505292927750 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4277 106 1 20 ---- TOTAL ENERGY FOR 4277 -TH ITER= -78.604624898458 edel = -0.272084D-04 : SOLVER = SUBMAT + RMM3 KI= 30.069745957771 HA= 291.120933815192 XC= -23.860791108117 LO= -608.819223159144 NL= 17.379416668090 EW= 215.505292927750 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4278 106 1 21 ---- TOTAL ENERGY FOR 4278 -TH ITER= -78.604634769030 edel = -0.987057D-05 : SOLVER = SUBMAT + RMM3 KI= 30.068112096986 HA= 291.056597526257 XC= -23.860130445652 LO= -608.753029972945 NL= 17.378523098575 EW= 215.505292927750 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4279 106 1 22 ---- TOTAL ENERGY FOR 4279 -TH ITER= -78.604635156093 edel = -0.387063D-06 : SOLVER = SUBMAT + RMM3 KI= 30.067676459537 HA= 291.034089417264 XC= -23.859951258869 LO= -608.730185798239 NL= 17.378443096465 EW= 215.505292927750 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4280 106 1 23 ---- TOTAL ENERGY FOR 4280 -TH ITER= -78.604635280998 edel = -0.124905D-06 : SOLVER = SUBMAT + RMM3 KI= 30.067514474646 HA= 291.030665549790 XC= -23.859894667366 LO= -608.726569282185 NL= 17.378355716368 EW= 215.505292927750 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4281 106 1 24 ---- TOTAL ENERGY FOR 4281 -TH ITER= -78.604635643167 edel = -0.362169D-06 : SOLVER = SUBMAT + RMM3 KI= 30.067621112987 HA= 291.033812429310 XC= -23.859942032666 LO= -608.729891065898 NL= 17.378470985350 EW= 215.505292927750 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4282 106 1 25 ---- TOTAL ENERGY FOR 4282 -TH ITER= -78.604636183447 edel = -0.540280D-06 : SOLVER = SUBMAT + RMM3 KI= 30.067817204424 HA= 291.043449843840 XC= -23.860018362942 LO= -608.739731678455 NL= 17.378553881938 EW= 215.505292927750 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4283 106 1 26 ---- TOTAL ENERGY FOR 4283 -TH ITER= -78.604636288095 edel = -0.104648D-06 : SOLVER = SUBMAT + RMM3 KI= 30.068027785994 HA= 291.054553859232 XC= -23.860103866126 LO= -608.751054867620 NL= 17.378647872675 EW= 215.505292927750 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4284 106 1 27 ---- TOTAL ENERGY FOR 4284 -TH ITER= -78.604636358178 edel = -0.700833D-07 : SOLVER = SUBMAT + RMM3 KI= 30.067913915000 HA= 291.049991578448 XC= -23.860059281638 LO= -608.746362591015 NL= 17.378587093276 EW= 215.505292927750 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4285 106 1 28 ---- TOTAL ENERGY FOR 4285 -TH ITER= -78.604636368071 edel = -0.989263D-08 : SOLVER = SUBMAT + RMM3 KI= 30.067935018246 HA= 291.051467820374 XC= -23.860067218199 LO= -608.747865984443 NL= 17.378601068201 EW= 215.505292927750 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4286 106 1 29 ---- TOTAL ENERGY FOR 4286 -TH ITER= -78.604636377459 edel = -0.938863D-08 : SOLVER = SUBMAT + RMM3 KI= 30.067935781453 HA= 291.051103663912 XC= -23.860066865042 LO= -608.747505576273 NL= 17.378603690741 EW= 215.505292927750 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4287 106 1 30 ---- TOTAL ENERGY FOR 4287 -TH ITER= -78.604636383930 edel = -0.647100D-08 : SOLVER = SUBMAT + RMM3 KI= 30.067911583945 HA= 291.049858299454 XC= -23.860057446831 LO= -608.746236820892 NL= 17.378595072644 EW= 215.505292927750 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4288 106 1 31 ---- TOTAL ENERGY FOR 4288 -TH ITER= -78.604636385879 edel = -0.194919D-08 : SOLVER = SUBMAT + RMM3 KI= 30.067902444689 HA= 291.049760995171 XC= -23.860053956426 LO= -608.746129169420 NL= 17.378590372356 EW= 215.505292927750 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1949D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 4288 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.330103 5.367231 12.083360 -0.000266 0.000000 0.000970 0.001006 !forc 2 11 9.964950 1.789077 34.081251 0.000266 0.000000 -0.000970 0.001006 !forc 3 2 8.447572 5.367231 10.658640 -0.000284 0.000000 0.000721 0.000775 !forc 4 12 5.847481 1.789077 35.505971 0.000284 0.000000 -0.000721 0.000775 !forc 5 3 3.841881 1.789077 9.328637 -0.000185 0.000000 0.000723 0.000746 !forc 6 13 10.453172 5.367231 36.835974 0.000185 0.000000 -0.000723 0.000746 !forc 7 4 10.525274 1.789077 9.155275 -0.000192 0.000000 0.000653 0.000680 !forc 8 14 3.769779 5.367231 37.009337 0.000192 0.000000 -0.000653 0.000680 !forc 9 5 0.090027 1.789077 6.870040 -0.000088 0.000000 0.000507 0.000515 !forc 10 15 -0.073688 5.367231 39.288797 0.000088 0.000000 -0.000507 0.000515 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 40811 newldg = 13521 Ewald sum = 0.215318406323D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 4288) >> no id subroutine name time(sec) r(%) count no(2) 1 8 m_XC_cal_potential 0.03400 16.50 3 1 2 15 m_ES_Vnonlocal_W 0.03300 16.02 8 2 3 13 m_ES_WF_in_Rspace(1) 0.03200 15.53 42 3 4 11 betar_dot_Psi 0.02800 13.59 12 4 5 10 modified_gram_schmidt 0.01700 8.25 4 5 6 16 evolve_WFs_in_subspace 0.01500 7.28 2 6 7 26 m_Force_term_drv_of_flmt 0.01500 7.28 1 7 8 12 energy_eigen_values 0.01000 4.85 4 8 9 22 m_CD_softpart 0.00700 3.40 1 9 10 25 m_CD_mix_pulay 0.00200 0.97 1 10 Total cputime of ( 4288 )-th iteration 0.20600 / 928.837 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4289 106 2 1 ---- TOTAL ENERGY FOR 4289 -TH ITER= -78.604658789076 edel = -0.224032D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.064656159528 HA= 290.864692392643 XC= -23.858726215255 LO= -608.371179250591 NL= 17.377491801500 EW= 215.318406323100 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 4289) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06200 23.85 6 1 2 17 decide_correction_vector 0.05600 21.54 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04100 15.77 54 3 4 20 prepare_Hloc_phi 0.04000 15.38 6 4 5 15 m_ES_Vnonlocal_W 0.03400 13.08 8 5 6 11 betar_dot_Psi 0.02300 8.85 10 6 7 8 m_XC_cal_potential 0.02300 8.85 2 7 8 16 evolve_WFs_in_subspace 0.01600 6.15 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.62 6 9 10 22 m_CD_softpart 0.00800 3.08 1 10 Total cputime of ( 4289 )-th iteration 0.26000 / 929.098 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4290 106 2 2 ---- TOTAL ENERGY FOR 4290 -TH ITER= -78.604658851370 edel = -0.622937D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.064555024703 HA= 290.856089040181 XC= -23.858693589376 LO= -608.362645043911 NL= 17.377629393933 EW= 215.318406323100 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4291 106 2 3 ---- TOTAL ENERGY FOR 4291 -TH ITER= -78.604658933094 edel = -0.817243D-07 : SOLVER = SUBMAT + RMM3 KI= 30.064612284262 HA= 290.858030159773 XC= -23.858717087005 LO= -608.364668849756 NL= 17.377678236532 EW= 215.318406323100 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 4291) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03200 20.00 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02500 15.63 36 2 3 11 betar_dot_Psi 0.02500 15.62 10 3 4 8 m_XC_cal_potential 0.02400 15.00 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.38 2 5 6 10 modified_gram_schmidt 0.01400 8.75 2 6 7 22 m_CD_softpart 0.00700 4.38 1 7 8 12 energy_eigen_values 0.00400 2.50 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 4291 )-th iteration 0.16000 / 929.517 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4292 106 2 4 ---- TOTAL ENERGY FOR 4292 -TH ITER= -78.604659000227 edel = -0.671328D-07 : SOLVER = SUBMAT + RMM3 KI= 30.064663421274 HA= 290.860498305073 XC= -23.858734731067 LO= -608.367195863231 NL= 17.377703544624 EW= 215.318406323100 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4293 106 2 5 ---- TOTAL ENERGY FOR 4293 -TH ITER= -78.604659043234 edel = -0.430067D-07 : SOLVER = SUBMAT + RMM3 KI= 30.064744941464 HA= 290.865117867403 XC= -23.858764482313 LO= -608.371928150671 NL= 17.377764457784 EW= 215.318406323100 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4294 106 2 6 ---- TOTAL ENERGY FOR 4294 -TH ITER= -78.604659038131 edel = 0.510255D-08 : SOLVER = SUBMAT + RMM3 KI= 30.064743091200 HA= 290.865035760971 XC= -23.858763003512 LO= -608.371845467239 NL= 17.377764257349 EW= 215.318406323100 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4295 106 2 7 ---- TOTAL ENERGY FOR 4295 -TH ITER= -78.604659038427 edel = -0.296382D-09 : SOLVER = SUBMAT + RMM3 KI= 30.064747871762 HA= 290.865161854605 XC= -23.858764378670 LO= -608.371981130914 NL= 17.377770421691 EW= 215.318406323100 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.2964D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.951666112301D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 4295 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.329171 5.367231 12.086753 -0.000264 0.000000 0.000914 0.000952 !forc 2 11 9.965883 1.789077 34.077858 0.000264 0.000000 -0.000914 0.000952 !forc 3 2 8.446579 5.367231 10.661165 -0.000270 0.000000 0.000698 0.000748 !forc 4 12 5.848474 1.789077 35.503447 0.000270 0.000000 -0.000698 0.000748 !forc 5 3 3.841234 1.789077 9.331167 -0.000142 0.000000 0.000694 0.000709 !forc 6 13 10.453819 5.367231 36.833444 0.000142 0.000000 -0.000694 0.000709 !forc 7 4 10.524601 1.789077 9.157559 -0.000190 0.000000 0.000614 0.000643 !forc 8 14 3.770452 5.367231 37.007053 0.000190 0.000000 -0.000614 0.000643 !forc 9 5 0.089721 1.789077 6.871815 -0.000115 0.000000 0.000493 0.000507 !forc 10 15 -0.073382 5.367231 39.287023 0.000115 0.000000 -0.000493 0.000507 STRESS TENSOR KI 0.0042126861 0.0000000000 0.0000048876 0.0000000000 0.0042509256 0.0000000000 0.0000048876 0.0000000000 0.0042847576 STRESS TENSOR G1 -0.0004182919 -0.0000000000 -0.0000044490 -0.0000000000 -0.0004166887 -0.0000000000 -0.0000044490 -0.0000000000 -0.0004277945 STRESS TENSOR G2 0.0002965086 -0.0000000000 0.0000029573 -0.0000000000 0.0002964591 0.0000000000 0.0000029573 0.0000000000 0.0003021888 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014279655 -0.0000000000 0.0000000000 -0.0000000000 -0.0014279655 -0.0000000000 0.0000000000 -0.0000000000 -0.0014279655 STRESS TENSOR XC -0.0015497488 -0.0000000000 -0.0000014917 -0.0000000000 -0.0015481952 -0.0000000000 -0.0000014917 -0.0000000000 -0.0015535711 STRESS TENSOR LO -0.1245177932 -0.0000000000 0.0006206444 -0.0000000000 -0.1265190285 -0.0000000000 0.0006206444 -0.0000000000 0.1201531852 STRESS TENSOR HA 0.0601410023 0.0000000000 -0.0001308454 0.0000000000 0.0609735694 0.0000000000 -0.0001308454 0.0000000000 -0.0594467158 STRESS TENSOR NL 0.0051650863 0.0000000000 -0.0000538397 0.0000000000 0.0051724464 0.0000000000 -0.0000538397 0.0000000000 0.0051387157 STRESS TENSOR EW 0.0565434156 0.0000000000 -0.0004438100 0.0000000000 0.0576875939 0.0000000000 -0.0004438100 0.0000000000 -0.0685802263 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000053517 0.0000000000 -0.0000044548 0.0000000000 0.0000173115 0.0000000000 -0.0000044548 0.0000000000 -0.0000038547 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000053517 0.0000000000 -0.0000044548 0.0000000000 0.0000173115 0.0000000000 -0.0000044548 0.0000000000 -0.0000038547 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.32917057 5.36723096 12.08675338 0.3028909 0.7500000 0.2618135 !ion 2 8.44657869 5.36723096 10.66116481 0.5912862 0.7500000 0.2308930 !ion 3 3.84123390 1.78907699 9.33116720 0.2687869 0.2500000 0.2021198 !ion 4 10.52460099 1.78907699 9.15755860 0.7368563 0.2500000 0.1983001 !ion 5 0.08972063 1.78907699 6.87181528 0.0061132 0.2500000 0.1488725 !ion 6 7.02507548 1.78907699 6.21430629 0.4918424 0.2500000 0.1345672 !ion 7 0.00943929 5.36723096 4.20644356 0.0005568 0.7500000 0.0911297 !ion 8 7.15896760 5.36723096 3.62145403 0.5012837 0.7500000 0.0783937 !ion 9 3.39058357 5.36723096 1.30710934 0.2374248 0.7500000 0.0282879 !ion 10 10.91522109 5.36723096 1.31138476 0.7644077 0.7500000 0.0283147 !ion 11 9.96588254 1.78907699 34.07785793 0.6971091 0.2500000 0.7381865 !ion 12 5.84847442 1.78907699 35.50344650 0.4087138 0.2500000 0.7691070 !ion 13 10.45381921 5.36723096 36.83344411 0.7312131 0.7500000 0.7978802 !ion 14 3.77045212 5.36723096 37.00705272 0.2631437 0.7500000 0.8016999 !ion 15 -0.07338170 5.36723096 39.28702258 -0.0061132 0.7500000 0.8511275 !ion 16 7.26997763 5.36723096 39.95030503 0.5081576 0.7500000 0.8654328 !ion 17 0.00689964 1.78907699 41.95239430 -0.0005568 0.2500000 0.9088703 !ion 18 7.13608550 1.78907699 42.54315729 0.4987163 0.2500000 0.9216063 !ion 19 10.90446954 1.78907699 44.85750198 0.7625752 0.2500000 0.9717121 !ion 20 3.37983202 1.78907699 44.85322656 0.2355923 0.2500000 0.9716853 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05408762 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.005125 0.016071 0.022938 0.070329 0.081593 0.098221 ik = 2 0.028977 0.042009 0.048643 0.098989 0.100645 0.130081 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 13 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07400 3 1 2 15 m_ES_Vnonlocal_W 0.03200 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02500 36 3 4 11 betar_dot_Psi 0.02400 10 4 5 16 evolve_WFs_in_subspace 0.01600 2 5 6 26 m_Force_term_drv_of_flmt 0.01500 1 6 7 10 modified_gram_schmidt 0.01300 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00500 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 23 m_CD_hardpart 0.00100 1 11 12 28 m_Force_term_Elocal_and_Epc 0.00100 1 12 13 30 m_CD_wd_chgq 0.00100 1 13 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.302891 0.750000 0.261813 4.3292 5.3672 12.0868 1 1 1 !** 2 0.591286 0.750000 0.230893 8.4466 5.3672 10.6612 1 1 1 !** 3 0.268787 0.250000 0.202120 3.8412 1.7891 9.3312 1 1 1 !** 4 0.736856 0.250000 0.198300 10.5246 1.7891 9.1576 1 1 1 !** 5 0.006113 0.250000 0.148872 0.0897 1.7891 6.8718 1 1 1 !** 6 0.491842 0.250000 0.134567 7.0251 1.7891 6.2143 1 1 1 !** 7 0.000557 0.750000 0.091130 0.0094 5.3672 4.2064 1 1 1 !** 8 0.501284 0.750000 0.078394 7.1590 5.3672 3.6215 1 1 1 !** 9 0.237425 0.750000 0.028288 3.3906 5.3672 1.3071 1 1 1 !** 10 0.764408 0.750000 0.028315 10.9152 5.3672 1.3114 1 1 1 !** 11 0.697109 0.250000 0.738187 9.9659 1.7891 34.0779 1 1 1 !** 12 0.408714 0.250000 0.769107 5.8485 1.7891 35.5034 1 1 1 !** 13 0.731213 0.750000 0.797880 10.4538 5.3672 36.8334 1 1 1 !** 14 0.263144 0.750000 0.801700 3.7705 5.3672 37.0071 1 1 1 !** 15 -0.006113 0.750000 0.851128 -0.0734 5.3672 39.2870 1 1 1 !** 16 0.508158 0.750000 0.865433 7.2700 5.3672 39.9503 1 1 1 !** 17 -0.000557 0.250000 0.908870 0.0069 1.7891 41.9524 1 1 1 !** 18 0.498716 0.250000 0.921606 7.1361 1.7891 42.5432 1 1 1 !** 19 0.762575 0.250000 0.971712 10.9045 1.7891 44.8575 1 1 1 !** 20 0.235592 0.250000 0.971685 3.3798 1.7891 44.8532 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2787141777 -0.0000000000 0.0057734524 b_vector -0.0000000000 7.1563079458 -0.0000000000 c_vector 0.0163389302 0.0000000000 46.1588378632 -- stress tensor obtained from iteration_unit_cell 106 -- -0.0000053517 0.0000000000 -0.0000044548 0.0000000000 0.0000173115 0.0000000000 -0.0000044548 0.0000000000 -0.0000038547 -- current cps and pos -- 4.3291705703 5.3672309594 12.0867533832 0.3028909161 0.7500000000 0.2618134515 8.4465786918 5.3672309594 10.6611648141 0.5912861650 0.7500000000 0.2308929675 3.8412339001 1.7890769865 9.3311672024 0.2687869111 0.2500000000 0.2021198064 10.5246009880 1.7890769865 9.1575585962 0.7368563335 0.2500000000 0.1983001482 0.0897206264 1.7890769865 6.8718152842 0.0061131702 0.2500000000 0.1488724653 7.0250754820 1.7890769865 6.2143062889 0.4918423823 0.2500000000 0.1345672237 0.0094392940 5.3672309594 4.2064435592 0.0005567961 0.7500000000 0.0911296848 7.1589676049 5.3672309594 3.6214540274 0.5012837044 0.7500000000 0.0783936524 3.3905835710 5.3672309594 1.3071093380 0.2374248363 0.7500000000 0.0282879431 10.9152210913 5.3672309594 1.3113847576 0.7644076577 0.7500000000 0.0283146532 9.9658825376 1.7890769865 34.0778579324 0.6971090839 0.2500000000 0.7381865485 5.8484744162 1.7890769865 35.5034465015 0.4087138350 0.2500000000 0.7691070325 10.4538192078 5.3672309594 36.8334441133 0.7312130889 0.7500000000 0.7978801936 3.7704521200 5.3672309594 37.0070527195 0.2631436665 0.7500000000 0.8016998518 -0.0733816961 5.3672309594 39.2870225791 -0.0061131702 0.7500000000 0.8511275347 7.2699776260 5.3672309594 39.9503050268 0.5081576177 0.7500000000 0.8654327763 0.0068996363 1.7890769865 41.9523943040 -0.0005567961 0.2500000000 0.9088703152 7.1360855031 1.7890769865 42.5431572882 0.4987162956 0.2500000000 0.9216063476 10.9044695369 1.7890769865 44.8575019776 0.7625751637 0.2500000000 0.9717120569 3.3798320167 1.7890769865 44.8532265581 0.2355923423 0.2500000000 0.9716853468 -- max. stress : 0.0000173115 -- -- force acting on the unit cell -- a_vector -0.0000764413 -0.0000000000 -0.0000636304 b_vector 0.0000000000 0.0001238867 0.0000000000 c_vector -0.0002057138 0.0000000000 -0.0001779996 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0003669200 -0.0000000000 -0.0000820489 b_vector -0.0000000000 0.0009381760 -0.0000000000 c_vector -0.0002562382 0.0000000000 -0.0106311208 max: 0.0106311208 -- new lattice -- a_vector 14.2783472577 -0.0000000000 0.0056914035 b_vector -0.0000000000 7.1572461218 -0.0000000000 c_vector 0.0160826921 0.0000000000 46.1482067425 -- new cps and pos -- 4.3289923470 5.3679345913 12.0839451610 0.3028909161 0.7500000000 0.2618134515 8.4463025734 5.3679345913 10.6586616487 0.5912861650 0.7500000000 0.2308929675 3.8410834860 1.7893115304 9.3289963886 0.2687869111 0.2500000000 0.2021198064 10.5242798086 1.7893115304 9.1553899851 0.7368563335 0.2500000000 0.1983001482 0.0896802365 1.7893115304 6.8702321014 0.0061131702 0.2500000000 0.1488724653 7.0248605339 1.7893115304 6.2128353334 0.4918423823 0.2500000000 0.1345672237 0.0094157388 5.3679345913 4.2054747029 0.0005567961 0.7500000000 0.0911296848 7.1587635864 5.3679345913 3.6205794853 0.5012837044 0.7500000000 0.0783936524 3.3904892067 5.3679345913 1.3067891251 0.2374248363 0.7500000000 0.0282879431 10.9149333595 5.3679345913 1.3110210223 0.7644076577 0.7500000000 0.0283146532 9.9654376028 1.7893115304 34.0699529851 0.6971090839 0.2500000000 0.7381865485 5.8481273763 1.7893115304 35.4952364973 0.4087138350 0.2500000000 0.7691070325 10.4533464638 5.3679345913 36.8249017574 0.7312130889 0.7500000000 0.7978801936 3.7701501412 5.3679345913 36.9985081609 0.2631436665 0.7500000000 0.8016998518 -0.0735975444 5.3679345913 39.2779746411 -0.0061131702 0.7500000000 0.8511275347 7.2695694158 5.3679345913 39.9410628126 0.5081576177 0.7500000000 0.8654327763 0.0066669533 1.7893115304 41.9427320396 -0.0005567961 0.2500000000 0.9088703152 7.1356663633 1.7893115304 42.5333186607 0.4987162956 0.2500000000 0.9216063476 10.9039407431 1.7893115304 44.8471090210 0.7625751637 0.2500000000 0.9717120569 3.3794965903 1.7893115304 44.8428771237 0.2355923423 0.2500000000 0.9716853468 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4400 0.0000 -0.0001 14.2783 -0.0000 0.0161 0.0000 0.8779 0.0000 -0.0000 7.1572 0.0000 -0.0002 -0.0000 0.1362 0.0057 -0.0000 46.1482 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.27835 a2= 7.15725 a3= 46.14821 a.u. a = 90.00000 b = 89.95719 g = 90.00000 deg. axis angle 19.10435 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4400 0.0000 -0.0001 14.2783 -0.0000 0.0161 0.0000 0.8779 0.0000 -0.0000 7.1572 0.0000 -0.0002 -0.0000 0.1362 0.0057 -0.0000 46.1482 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.328992347 5.367934591 12.083945161 0.000000000 2 8.446302573 5.367934591 10.658661649 0.000000000 3 3.841083486 1.789311530 9.328996389 0.000000000 4 10.524279809 1.789311530 9.155389985 0.000000000 5 0.089680237 1.789311530 6.870232101 0.000000000 6 7.024860534 1.789311530 6.212835333 0.000000000 7 0.009415739 5.367934591 4.205474703 0.000000000 8 7.158763586 5.367934591 3.620579485 0.000000000 9 3.390489207 5.367934591 1.306789125 0.000000000 10 10.914933360 5.367934591 1.311021022 0.000000000 11 9.965437603 1.789311530 34.069952985 0.000000000 12 5.848127376 1.789311530 35.495236497 0.000000000 13 10.453346464 5.367934591 36.824901757 0.000000000 14 3.770150141 5.367934591 36.998508161 0.000000000 15 -0.073597544 5.367934591 39.277974641 0.000000000 16 7.269569416 5.367934591 39.941062813 0.000000000 17 0.006666953 1.789311530 41.942732040 0.000000000 18 7.135666363 1.789311530 42.533318661 0.000000000 19 10.903940743 1.789311530 44.847109021 0.000000000 20 3.379496590 1.789311530 44.842877124 0.000000000 === Symmetrized internal coordinates === 1 0.302890916 0.750000000 0.261813451 2 0.591286165 0.750000000 0.230892968 3 0.268786911 0.250000000 0.202119806 4 0.736856333 0.250000000 0.198300148 5 0.006113170 0.250000000 0.148872465 6 0.491842382 0.250000000 0.134567224 7 0.000556796 0.750000000 0.091129685 8 0.501283704 0.750000000 0.078393652 9 0.237424836 0.750000000 0.028287943 10 0.764407658 0.750000000 0.028314653 11 0.697109084 0.250000000 0.738186549 12 0.408713835 0.250000000 0.769107032 13 0.731213089 0.750000000 0.797880194 14 0.263143667 0.750000000 0.801699852 15 -0.006113170 0.750000000 0.851127535 16 0.508157618 0.750000000 0.865432776 17 -0.000556796 0.250000000 0.908870315 18 0.498716296 0.250000000 0.921606348 19 0.762575164 0.250000000 0.971712057 20 0.235592342 0.250000000 0.971685347 === Lattice parameters === a ,b ,c = 14.27834839 7.15724612 46.14820954 Bohr alpha,beta,gamma = 90.00000000 89.95719405 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 3.5786 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 3.5786 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 59 KNXP,KNYP,KNZP = 19 10 59 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 59 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5113 40799 40799 !pwBS kgp_reduced = 40799 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40799 !kgp = 40799 !kgp_reduced = 40799 !|| ista_kngp, iend_kngp = 1, 2040, mp_kngp = 2040, kngp = 40799 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 753 n_rGpv = 19 10 59 mmdim = 38 20 118 !pwBS: g_list size = 38 20 118 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 126520448 126589312 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 126589440 78386688 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 0.1100 0.3292 0.0680 0.2500 0.3750 0.5000 0.5000 2 0.1100 0.1097 0.0680 0.2500 0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5122 5122 6370 !# JJT(=sum(iba)) = 10199 MEAN GRV = 3.99928917 !# pwbs kg_gamma = 0 ! iba( 1) = 5077, nbase( 5077, 1) = 6370 ! iba( 2) = 5122, nbase( 5122, 2) = 5766 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2040, mp_kgpm = 2040, kgpm = 40799 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5077 <> !|| ik = 2 iba( 2) = 5122 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002024562167 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2024562167D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40799 newldg = 13525 Ewald sum = 0.215215075856D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 16 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.87900 1 1 2 8 m_XC_cal_potential 0.08700 4 2 3 15 m_ES_Vnonlocal_W 0.03200 8 3 4 13 m_ES_WF_in_Rspace(1) 0.02900 42 4 5 11 betar_dot_Psi 0.02800 12 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 10 modified_gram_schmidt 0.01600 4 7 8 16 evolve_WFs_in_subspace 0.01600 2 8 9 26 m_Force_term_drv_of_flmt 0.01500 1 9 10 4 m_PP_local_part 0.01300 1 10 11 12 energy_eigen_values 0.01000 4 11 12 22 m_CD_softpart 0.00700 1 12 13 25 m_CD_mix_pulay 0.00100 1 13 14 23 m_CD_hardpart 0.00100 1 14 15 28 m_Force_term_Elocal_and_Epc 0.00100 1 15 16 30 m_CD_wd_chgq 0.00100 1 16 <> ---- iteration(total, unitcell, ionic, elelctronic) = 4296 107 1 1 ---- TOTAL ENERGY FOR 4296 -TH ITER= -47.843667761206 edel = 0.307610D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.735555843771 HA= 221.444968509520 XC= -21.879345700750 LO= -531.841044023425 NL= 17.481121753685 EW= 215.215075855993 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1071, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 4296) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06100 23.55 6 1 2 17 decide_correction_vector 0.05700 22.01 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04100 15.83 54 3 4 20 prepare_Hloc_phi 0.03800 14.67 6 4 5 15 m_ES_Vnonlocal_W 0.03400 13.13 8 5 6 11 betar_dot_Psi 0.02700 10.42 10 6 7 8 m_XC_cal_potential 0.02400 9.27 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.79 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01000 3.86 6 9 10 22 m_CD_softpart 0.00700 2.70 1 10 Total cputime of ( 4296 )-th iteration 0.25900 / 931.528 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4297 107 1 2 ---- TOTAL ENERGY FOR 4297 -TH ITER= -76.083960382466 edel = -0.282403D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.780619292495 HA= 307.708090130572 XC= -24.273385934335 LO= -628.188855778806 NL= 20.674496051616 EW= 215.215075855993 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 116, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4298 107 1 3 ---- TOTAL ENERGY FOR 4298 -TH ITER= -77.755554006161 edel = -0.167159D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.669108576255 HA= 307.952497483550 XC= -24.385145582109 LO= -627.868001812764 NL= 19.660911472913 EW= 215.215075855993 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4299 107 1 4 ---- TOTAL ENERGY FOR 4299 -TH ITER= -78.196397520063 edel = -0.440844D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.218936459871 HA= 304.984807536016 XC= -24.280067201585 LO= -624.265721523689 NL= 18.930571353331 EW= 215.215075855993 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4300 107 1 5 ---- TOTAL ENERGY FOR 4300 -TH ITER= -78.426535194189 edel = -0.230138D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.366953399863 HA= 301.409398324607 XC= -23.975884699168 LO= -619.120306381096 NL= 17.678228305610 EW= 215.215075855993 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4301 107 1 6 ---- TOTAL ENERGY FOR 4301 -TH ITER= -78.459215153797 edel = -0.326800D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.354528552723 HA= 300.615734118863 XC= -23.969254255347 LO= -618.292934114260 NL= 17.617634688231 EW= 215.215075855993 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4302 107 1 7 ---- TOTAL ENERGY FOR 4302 -TH ITER= -78.526013827597 edel = -0.667987D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.328379888368 HA= 298.059731385272 XC= -23.960824276000 LO= -615.669348477884 NL= 17.500971796653 EW= 215.215075855993 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4303 107 1 8 ---- TOTAL ENERGY FOR 4303 -TH ITER= -78.543127402456 edel = -0.171136D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.273461636970 HA= 297.253994193795 XC= -23.940412509017 LO= -614.792796171645 NL= 17.447549591447 EW= 215.215075855993 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 378, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4304 107 1 9 ---- TOTAL ENERGY FOR 4304 -TH ITER= -78.580743939908 edel = -0.376165D-01 : SOLVER = SUBMAT + RMM3 KI= 30.182151297558 HA= 294.634988021300 XC= -23.904912550688 LO= -612.128068873789 NL= 17.420022309718 EW= 215.215075855993 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1237, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 4304) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03600 22.64 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02900 18.24 36 2 3 8 m_XC_cal_potential 0.02400 15.09 2 3 4 11 betar_dot_Psi 0.02300 14.47 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.43 2 5 6 10 modified_gram_schmidt 0.01200 7.55 2 6 7 22 m_CD_softpart 0.00700 4.40 1 7 8 12 energy_eigen_values 0.00500 3.14 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 4304 )-th iteration 0.15900 / 933.508 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4305 107 1 10 ---- TOTAL ENERGY FOR 4305 -TH ITER= -78.589866638624 edel = -0.912270D-02 : SOLVER = SUBMAT + RMM3 KI= 30.146974382237 HA= 293.552556125503 XC= -23.892063705841 LO= -611.021676296070 NL= 17.409266999554 EW= 215.215075855993 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 326, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4306 107 1 11 ---- TOTAL ENERGY FOR 4306 -TH ITER= -78.590855885242 edel = -0.989247D-03 : SOLVER = SUBMAT + RMM3 KI= 30.158501594670 HA= 293.767169601702 XC= -23.896269523011 LO= -611.251456278827 NL= 17.416122864231 EW= 215.215075855993 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2814, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4307 107 1 12 ---- TOTAL ENERGY FOR 4307 -TH ITER= -78.590659530754 edel = 0.196354D-03 : SOLVER = SUBMAT + RMM3 KI= 30.171070368539 HA= 293.190735387319 XC= -23.900029816850 LO= -610.690662054929 NL= 17.423150729175 EW= 215.215075855993 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3769, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4308 107 1 13 ---- TOTAL ENERGY FOR 4308 -TH ITER= -78.600860338675 edel = -0.102008D-01 : SOLVER = SUBMAT + RMM3 KI= 30.133025043280 HA= 291.919577460580 XC= -23.884941048651 LO= -609.393302536044 NL= 17.409704886166 EW= 215.215075855993 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4466, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4309 107 1 14 ---- TOTAL ENERGY FOR 4309 -TH ITER= -78.603348297896 edel = -0.248796D-02 : SOLVER = SUBMAT + RMM3 KI= 30.085204191512 HA= 290.646427766576 XC= -23.865477589230 LO= -608.073579674514 NL= 17.389001151767 EW= 215.215075855993 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4161, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4310 107 1 15 ---- TOTAL ENERGY FOR 4310 -TH ITER= -78.604306568589 edel = -0.958271D-03 : SOLVER = SUBMAT + RMM3 KI= 30.065529535814 HA= 290.514169901785 XC= -23.858440386236 LO= -607.909566794301 NL= 17.368925318355 EW= 215.215075855993 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2950, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4311 107 1 16 ---- TOTAL ENERGY FOR 4311 -TH ITER= -78.604427517871 edel = -0.120949D-03 : SOLVER = SUBMAT + RMM3 KI= 30.064141207837 HA= 290.691818063543 XC= -23.858236231837 LO= -608.091445713862 NL= 17.374219300456 EW= 215.215075855993 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 414, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4312 107 1 17 ---- TOTAL ENERGY FOR 4312 -TH ITER= -78.604616356600 edel = -0.188839D-03 : SOLVER = SUBMAT + RMM3 KI= 30.070402489792 HA= 290.885729249431 XC= -23.861214470402 LO= -608.293150347317 NL= 17.378540865904 EW= 215.215075855993 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4313 107 1 18 ---- TOTAL ENERGY FOR 4313 -TH ITER= -78.604527829669 edel = 0.885269D-04 : SOLVER = SUBMAT + RMM3 KI= 30.072700864581 HA= 291.021023230270 XC= -23.862182113710 LO= -608.431441600488 NL= 17.380295933685 EW= 215.215075855993 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4314 107 1 19 ---- TOTAL ENERGY FOR 4314 -TH ITER= -78.604638370575 edel = -0.110541D-03 : SOLVER = SUBMAT + RMM3 KI= 30.068789290371 HA= 290.891221301346 XC= -23.860416779613 LO= -608.298158454908 NL= 17.378850416236 EW= 215.215075855993 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4315 107 1 20 ---- TOTAL ENERGY FOR 4315 -TH ITER= -78.604664938555 edel = -0.265680D-04 : SOLVER = SUBMAT + RMM3 KI= 30.067740513497 HA= 290.824104174944 XC= -23.859965372832 LO= -608.230286157429 NL= 17.378666047272 EW= 215.215075855993 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4316 107 1 21 ---- TOTAL ENERGY FOR 4316 -TH ITER= -78.604672697289 edel = -0.775873D-05 : SOLVER = SUBMAT + RMM3 KI= 30.065967261499 HA= 290.756350971480 XC= -23.859240763707 LO= -608.160571311003 NL= 17.377745288449 EW= 215.215075855993 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4317 107 1 22 ---- TOTAL ENERGY FOR 4317 -TH ITER= -78.604672819347 edel = -0.122058D-06 : SOLVER = SUBMAT + RMM3 KI= 30.065788801431 HA= 290.743613728793 XC= -23.859171605901 LO= -608.147793052332 NL= 17.377813452670 EW= 215.215075855993 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4318 107 1 23 ---- TOTAL ENERGY FOR 4318 -TH ITER= -78.604673269467 edel = -0.450120D-06 : SOLVER = SUBMAT + RMM3 KI= 30.065730981321 HA= 290.743764851898 XC= -23.859154930095 LO= -608.147849005050 NL= 17.377758976465 EW= 215.215075855993 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4319 107 1 24 ---- TOTAL ENERGY FOR 4319 -TH ITER= -78.604673731812 edel = -0.462345D-06 : SOLVER = SUBMAT + RMM3 KI= 30.065883087023 HA= 290.748238356599 XC= -23.859218302246 LO= -608.152561100932 NL= 17.377908371750 EW= 215.215075855993 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4320 107 1 25 ---- TOTAL ENERGY FOR 4320 -TH ITER= -78.604674283820 edel = -0.552009D-06 : SOLVER = SUBMAT + RMM3 KI= 30.066096996350 HA= 290.759547651507 XC= -23.859301989191 LO= -608.164079808896 NL= 17.377987010418 EW= 215.215075855993 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4321 107 1 26 ---- TOTAL ENERGY FOR 4321 -TH ITER= -78.604674319390 edel = -0.355698D-07 : SOLVER = SUBMAT + RMM3 KI= 30.066264803564 HA= 290.768387685776 XC= -23.859369302480 LO= -608.173089596913 NL= 17.378056234669 EW= 215.215075855993 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4322 107 1 27 ---- TOTAL ENERGY FOR 4322 -TH ITER= -78.604674393227 edel = -0.738371D-07 : SOLVER = SUBMAT + RMM3 KI= 30.066135816362 HA= 290.762923857523 XC= -23.859318214957 LO= -608.167474837313 NL= 17.377983129165 EW= 215.215075855993 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4323 107 1 28 ---- TOTAL ENERGY FOR 4323 -TH ITER= -78.604674402128 edel = -0.890063D-08 : SOLVER = SUBMAT + RMM3 KI= 30.066174965111 HA= 290.765141223476 XC= -23.859333178445 LO= -608.169736259861 NL= 17.378002991598 EW= 215.215075855993 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4324 107 1 29 ---- TOTAL ENERGY FOR 4324 -TH ITER= -78.604674411270 edel = -0.914270D-08 : SOLVER = SUBMAT + RMM3 KI= 30.066163235366 HA= 290.764391531936 XC= -23.859327810800 LO= -608.168978659531 NL= 17.378001435766 EW= 215.215075855993 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4325 107 1 30 ---- TOTAL ENERGY FOR 4325 -TH ITER= -78.604674418204 edel = -0.693359D-08 : SOLVER = SUBMAT + RMM3 KI= 30.066139195009 HA= 290.763114286601 XC= -23.859317888589 LO= -608.167679330992 NL= 17.377993463773 EW= 215.215075855993 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4326 107 1 31 ---- TOTAL ENERGY FOR 4326 -TH ITER= -78.604674422017 edel = -0.381257D-08 : SOLVER = SUBMAT + RMM3 KI= 30.066135874526 HA= 290.763079915667 XC= -23.859316824061 LO= -608.167639208214 NL= 17.377989964072 EW= 215.215075855993 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4327 107 1 32 ---- TOTAL ENERGY FOR 4327 -TH ITER= -78.604674423045 edel = -0.102840D-08 : SOLVER = SUBMAT + RMM3 KI= 30.066136262343 HA= 290.763217573342 XC= -23.859316852935 LO= -608.167775562080 NL= 17.377988300292 EW= 215.215075855993 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1028D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.972852393248D-03 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 4327 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.328992 5.367935 12.083945 -0.000262 0.000000 0.000937 0.000973 !forc 2 11 9.965438 1.789312 34.069953 0.000262 0.000000 -0.000937 0.000973 !forc 3 2 8.446303 5.367935 10.658662 -0.000247 0.000000 0.000715 0.000756 !forc 4 12 5.848127 1.789312 35.495236 0.000247 0.000000 -0.000715 0.000756 !forc 5 3 3.841083 1.789312 9.328996 -0.000157 0.000000 0.000733 0.000750 !forc 6 13 10.453346 5.367935 36.824902 0.000157 0.000000 -0.000733 0.000750 !forc 7 4 10.524280 1.789312 9.155390 -0.000200 0.000000 0.000666 0.000695 !forc 8 14 3.770150 5.367935 36.998508 0.000200 0.000000 -0.000666 0.000695 !forc 9 5 0.089680 1.789312 6.870232 -0.000118 0.000000 0.000481 0.000495 !forc 10 15 -0.073598 5.367935 39.277975 0.000118 0.000000 -0.000481 0.000495 STRESS TENSOR KI 0.0042133945 0.0000000000 0.0000049242 0.0000000000 0.0042512725 -0.0000000000 0.0000049242 -0.0000000000 0.0042858842 STRESS TENSOR G1 -0.0004183330 -0.0000000000 -0.0000044474 -0.0000000000 -0.0004167322 -0.0000000000 -0.0000044474 -0.0000000000 -0.0004278700 STRESS TENSOR G2 0.0002965370 0.0000000000 0.0000029562 0.0000000000 0.0002964900 0.0000000000 0.0000029562 0.0000000000 0.0003022413 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014281804 -0.0000000000 0.0000000000 -0.0000000000 -0.0014281804 -0.0000000000 0.0000000000 -0.0000000000 -0.0014281804 STRESS TENSOR XC -0.0015499763 -0.0000000000 -0.0000014912 -0.0000000000 -0.0015484225 -0.0000000000 -0.0000014912 -0.0000000000 -0.0015538090 STRESS TENSOR LO -0.1244923061 -0.0000000000 0.0006217961 -0.0000000000 -0.1264913248 -0.0000000000 0.0006217961 -0.0000000000 0.1201267631 STRESS TENSOR HA 0.0601273515 0.0000000000 -0.0001314719 0.0000000000 0.0609594562 0.0000000000 -0.0001314719 0.0000000000 -0.0594328030 STRESS TENSOR NL 0.0051660441 0.0000000000 -0.0000538208 0.0000000000 0.0051731019 -0.0000000000 -0.0000538208 -0.0000000000 0.0051394449 STRESS TENSOR EW 0.0565304310 0.0000000000 -0.0004443579 0.0000000000 0.0576729437 0.0000000000 -0.0004443579 0.0000000000 -0.0685687978 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000050613 0.0000000000 -0.0000044215 0.0000000000 0.0000170269 0.0000000000 -0.0000044215 0.0000000000 -0.0000033176 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000050613 0.0000000000 -0.0000044215 0.0000000000 0.0000170269 0.0000000000 -0.0000044215 0.0000000000 -0.0000033176 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.32899235 5.36793459 12.08394516 0.3028909 0.7500000 0.2618135 !ion 2 8.44630257 5.36793459 10.65866165 0.5912862 0.7500000 0.2308930 !ion 3 3.84108349 1.78931153 9.32899639 0.2687869 0.2500000 0.2021198 !ion 4 10.52427981 1.78931153 9.15538999 0.7368563 0.2500000 0.1983001 !ion 5 0.08968024 1.78931153 6.87023210 0.0061132 0.2500000 0.1488725 !ion 6 7.02486053 1.78931153 6.21283533 0.4918424 0.2500000 0.1345672 !ion 7 0.00941574 5.36793459 4.20547470 0.0005568 0.7500000 0.0911297 !ion 8 7.15876359 5.36793459 3.62057949 0.5012837 0.7500000 0.0783937 !ion 9 3.39048921 5.36793459 1.30678913 0.2374248 0.7500000 0.0282879 !ion 10 10.91493336 5.36793459 1.31102102 0.7644077 0.7500000 0.0283147 !ion 11 9.96543760 1.78931153 34.06995299 0.6971091 0.2500000 0.7381865 !ion 12 5.84812738 1.78931153 35.49523650 0.4087138 0.2500000 0.7691070 !ion 13 10.45334646 5.36793459 36.82490176 0.7312131 0.7500000 0.7978802 !ion 14 3.77015014 5.36793459 36.99850816 0.2631437 0.7500000 0.8016999 !ion 15 -0.07359754 5.36793459 39.27797464 -0.0061132 0.7500000 0.8511275 !ion 16 7.26956942 5.36793459 39.94106281 0.5081576 0.7500000 0.8654328 !ion 17 0.00666695 1.78931153 41.94273204 -0.0005568 0.2500000 0.9088703 !ion 18 7.13566636 1.78931153 42.53331866 0.4987163 0.2500000 0.9216063 !ion 19 10.90394074 1.78931153 44.84710902 0.7625752 0.2500000 0.9717121 !ion 20 3.37949659 1.78931153 44.84287712 0.2355923 0.2500000 0.9716853 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05459168 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.005140 0.016110 0.022986 0.070362 0.081639 0.098266 ik = 2 0.029011 0.042059 0.048688 0.099013 0.100652 0.130214 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.03400 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 36 3 4 11 betar_dot_Psi 0.02500 10 4 5 26 m_Force_term_drv_of_flmt 0.01500 1 5 6 16 evolve_WFs_in_subspace 0.01400 2 6 7 10 modified_gram_schmidt 0.01300 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00500 2 9 10 25 m_CD_mix_pulay 0.00200 1 10 11 28 m_Force_term_Elocal_and_Epc 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.302891 0.750000 0.261813 4.3290 5.3679 12.0839 1 1 1 !** 2 0.591286 0.750000 0.230893 8.4463 5.3679 10.6587 1 1 1 !** 3 0.268787 0.250000 0.202120 3.8411 1.7893 9.3290 1 1 1 !** 4 0.736856 0.250000 0.198300 10.5243 1.7893 9.1554 1 1 1 !** 5 0.006113 0.250000 0.148872 0.0897 1.7893 6.8702 1 1 1 !** 6 0.491842 0.250000 0.134567 7.0249 1.7893 6.2128 1 1 1 !** 7 0.000557 0.750000 0.091130 0.0094 5.3679 4.2055 1 1 1 !** 8 0.501284 0.750000 0.078394 7.1588 5.3679 3.6206 1 1 1 !** 9 0.237425 0.750000 0.028288 3.3905 5.3679 1.3068 1 1 1 !** 10 0.764408 0.750000 0.028315 10.9149 5.3679 1.3110 1 1 1 !** 11 0.697109 0.250000 0.738187 9.9654 1.7893 34.0700 1 1 1 !** 12 0.408714 0.250000 0.769107 5.8481 1.7893 35.4952 1 1 1 !** 13 0.731213 0.750000 0.797880 10.4533 5.3679 36.8249 1 1 1 !** 14 0.263144 0.750000 0.801700 3.7702 5.3679 36.9985 1 1 1 !** 15 -0.006113 0.750000 0.851128 -0.0736 5.3679 39.2780 1 1 1 !** 16 0.508158 0.750000 0.865433 7.2696 5.3679 39.9411 1 1 1 !** 17 -0.000557 0.250000 0.908870 0.0067 1.7893 41.9427 1 1 1 !** 18 0.498716 0.250000 0.921606 7.1357 1.7893 42.5333 1 1 1 !** 19 0.762575 0.250000 0.971712 10.9039 1.7893 44.8471 1 1 1 !** 20 0.235592 0.250000 0.971685 3.3795 1.7893 44.8429 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2783472577 -0.0000000000 0.0056914035 b_vector -0.0000000000 7.1572461218 -0.0000000000 c_vector 0.0160826921 0.0000000000 46.1482067425 -- stress tensor obtained from iteration_unit_cell 107 -- -0.0000050613 0.0000000000 -0.0000044215 0.0000000000 0.0000170269 0.0000000000 -0.0000044215 0.0000000000 -0.0000033176 -- current cps and pos -- 4.3289923470 5.3679345913 12.0839451610 0.3028909161 0.7500000000 0.2618134515 8.4463025734 5.3679345913 10.6586616487 0.5912861650 0.7500000000 0.2308929675 3.8410834860 1.7893115304 9.3289963886 0.2687869111 0.2500000000 0.2021198064 10.5242798086 1.7893115304 9.1553899851 0.7368563335 0.2500000000 0.1983001482 0.0896802365 1.7893115304 6.8702321014 0.0061131702 0.2500000000 0.1488724653 7.0248605339 1.7893115304 6.2128353334 0.4918423823 0.2500000000 0.1345672237 0.0094157388 5.3679345913 4.2054747029 0.0005567961 0.7500000000 0.0911296848 7.1587635864 5.3679345913 3.6205794853 0.5012837044 0.7500000000 0.0783936524 3.3904892067 5.3679345913 1.3067891251 0.2374248363 0.7500000000 0.0282879431 10.9149333595 5.3679345913 1.3110210223 0.7644076577 0.7500000000 0.0283146532 9.9654376028 1.7893115304 34.0699529851 0.6971090839 0.2500000000 0.7381865485 5.8481273763 1.7893115304 35.4952364973 0.4087138350 0.2500000000 0.7691070325 10.4533464638 5.3679345913 36.8249017574 0.7312130889 0.7500000000 0.7978801936 3.7701501412 5.3679345913 36.9985081609 0.2631436665 0.7500000000 0.8016998518 -0.0735975444 5.3679345913 39.2779746411 -0.0061131702 0.7500000000 0.8511275347 7.2695694158 5.3679345913 39.9410628126 0.5081576177 0.7500000000 0.8654327763 0.0066669533 1.7893115304 41.9427320396 -0.0005567961 0.2500000000 0.9088703152 7.1356663633 1.7893115304 42.5333186607 0.4987162956 0.2500000000 0.9216063476 10.9039407431 1.7893115304 44.8471090210 0.7625751637 0.2500000000 0.9717120569 3.3794965903 1.7893115304 44.8428771237 0.2355923423 0.2500000000 0.9716853468 -- max. stress : 0.0000170269 -- -- force acting on the unit cell -- a_vector -0.0000722929 -0.0000000000 -0.0000631510 b_vector 0.0000000000 0.0001218657 0.0000000000 c_vector -0.0002041270 0.0000000000 -0.0001531733 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0039562616 -0.0000000000 -0.0031333478 b_vector 0.0000000000 0.0065692006 -0.0000000000 c_vector -0.0101282931 -0.0000000000 -0.0160844760 max: 0.0160844760 -- new lattice -- a_vector 14.2743909961 -0.0000000000 0.0025580557 b_vector -0.0000000000 7.1638153224 -0.0000000000 c_vector 0.0059543990 0.0000000000 46.1321222665 -- new cps and pos -- 4.3251423079 5.3728614918 12.0787849662 0.3028909161 0.7500000000 0.2618134515 8.4416247390 5.3728614918 10.6530951511 0.5912861650 0.7500000000 0.2308929675 3.8379729660 1.7909538306 9.3249031946 0.2687869111 0.2500000000 0.2021198064 10.5193561701 1.7909538306 9.1498916040 0.7368563335 0.2500000000 0.1983001482 0.0881482272 1.7909538306 6.8678184111 0.0061131702 0.2500000000 0.1488724653 7.0215517405 1.7909538306 6.2091297768 0.4918423823 0.2500000000 0.1345672237 0.0084905478 5.3728614918 4.2040071850 0.0005567961 0.7500000000 0.0911296848 7.1559863831 5.3728614918 3.6177478683 0.5012837044 0.7500000000 0.0783936524 3.3892633833 5.3728614918 1.3055901937 0.2374248363 0.7500000000 0.0282879431 10.9116223837 5.3728614918 1.3081704409 0.7644076577 0.7500000000 0.0283146532 9.9552030872 1.7909538306 34.0558953560 0.6971090839 0.2500000000 0.7381865485 5.8387206560 1.7909538306 35.4815851711 0.4087138350 0.2500000000 0.7691070325 10.4423724290 5.3728614918 36.8097771276 0.7312130889 0.7500000000 0.7978801936 3.7609892249 5.3728614918 36.9847887182 0.2631436665 0.7500000000 0.8016998518 -0.0821938283 5.3728614918 39.2643038554 -0.0061131702 0.7500000000 0.8511275347 7.2587936545 5.3728614918 39.9255505454 0.5081576177 0.7500000000 0.8654327763 -0.0025361488 1.7909538306 41.9281150815 -0.0005567961 0.2500000000 0.9088703152 7.1243590120 1.7909538306 42.5169324539 0.4987162956 0.2500000000 0.9216063476 10.8910820117 1.7909538306 44.8290901285 0.7625751637 0.2500000000 0.9717120569 3.3687230113 1.7909538306 44.8265098814 0.2355923423 0.2500000000 0.9716853468 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4402 0.0000 -0.0000 14.2744 -0.0000 0.0060 0.0000 0.8771 0.0000 -0.0000 7.1638 0.0000 -0.0001 -0.0000 0.1362 0.0026 -0.0000 46.1321 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.27439 a2= 7.16382 a3= 46.13212 a.u. a = 90.00000 b = 89.98234 g = 90.00000 deg. axis angle 19.10104 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4402 0.0000 -0.0000 14.2744 -0.0000 0.0060 0.0000 0.8771 0.0000 -0.0000 7.1638 0.0000 -0.0001 -0.0000 0.1362 0.0026 -0.0000 46.1321 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.325142308 5.372861492 12.078784966 0.000000000 2 8.441624739 5.372861492 10.653095151 0.000000000 3 3.837972966 1.790953831 9.324903195 0.000000000 4 10.519356170 1.790953831 9.149891604 0.000000000 5 0.088148227 1.790953831 6.867818411 0.000000000 6 7.021551740 1.790953831 6.209129777 0.000000000 7 0.008490548 5.372861492 4.204007185 0.000000000 8 7.155986383 5.372861492 3.617747868 0.000000000 9 3.389263383 5.372861492 1.305590194 0.000000000 10 10.911622384 5.372861492 1.308170441 0.000000000 11 9.955203087 1.790953831 34.055895356 0.000000000 12 5.838720656 1.790953831 35.481585171 0.000000000 13 10.442372429 5.372861492 36.809777128 0.000000000 14 3.760989225 5.372861492 36.984788718 0.000000000 15 -0.082193828 5.372861492 39.264303855 0.000000000 16 7.258793655 5.372861492 39.925550545 0.000000000 17 -0.002536149 1.790953831 41.928115082 0.000000000 18 7.124359012 1.790953831 42.516932454 0.000000000 19 10.891082012 1.790953831 44.829090128 0.000000000 20 3.368723011 1.790953831 44.826509881 0.000000000 === Symmetrized internal coordinates === 1 0.302890916 0.750000000 0.261813451 2 0.591286165 0.750000000 0.230892968 3 0.268786911 0.250000000 0.202119806 4 0.736856333 0.250000000 0.198300148 5 0.006113170 0.250000000 0.148872465 6 0.491842382 0.250000000 0.134567224 7 0.000556796 0.750000000 0.091129685 8 0.501283704 0.750000000 0.078393652 9 0.237424836 0.750000000 0.028287943 10 0.764407658 0.750000000 0.028314653 11 0.697109084 0.250000000 0.738186549 12 0.408713835 0.250000000 0.769107032 13 0.731213089 0.750000000 0.797880194 14 0.263143667 0.750000000 0.801699852 15 -0.006113170 0.750000000 0.851127535 16 0.508157618 0.750000000 0.865432776 17 -0.000556796 0.250000000 0.908870315 18 0.498716296 0.250000000 0.921606348 19 0.762575164 0.250000000 0.971712057 20 0.235592342 0.250000000 0.971685347 === Lattice parameters === a ,b ,c = 14.27439123 7.16381532 46.13212265 Bohr alpha,beta,gamma = 90.00000000 89.98233693 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 3.5819 0.0000 1.0000 0.0000 0.5000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 3.5819 -0.0000 -1.0000 -0.0000 0.5000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 59 KNXP,KNYP,KNZP = 19 10 59 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 59 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5113 40811 40811 !pwBS kgp_reduced = 40811 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40811 !kgp = 40811 !kgp_reduced = 40811 !|| ista_kngp, iend_kngp = 1, 2041, mp_kngp = 2041, kngp = 40811 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 791 n_rGpv = 19 10 59 mmdim = 38 20 118 !pwBS: g_list size = 38 20 118 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 99578432 125872256 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 78332864 78332992 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 0.1100 0.3289 0.0681 0.2500 0.3750 0.5000 0.5000 2 0.1100 0.1096 0.0681 0.2500 0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5123 5123 6366 !# JJT(=sum(iba)) = 10199 MEAN GRV = 3.99965521 !# pwbs kg_gamma = 0 ! iba( 1) = 5076, nbase( 5076, 1) = 6366 ! iba( 2) = 5123, nbase( 5123, 2) = 5764 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2041, mp_kgpm = 2041, kgpm = 40811 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5076 <> !|| ik = 2 iba( 2) = 5123 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002023971457 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2023971457D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40811 newldg = 13529 Ewald sum = 0.214925917454D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 16 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.87000 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 15 m_ES_Vnonlocal_W 0.03400 8 3 4 13 m_ES_WF_in_Rspace(1) 0.03300 42 4 5 11 betar_dot_Psi 0.03000 12 5 6 2 m_PP_vanderbilt_type 0.01900 2 6 7 10 modified_gram_schmidt 0.01600 4 7 8 26 m_Force_term_drv_of_flmt 0.01500 1 8 9 16 evolve_WFs_in_subspace 0.01400 2 9 10 4 m_PP_local_part 0.01300 1 10 11 12 energy_eigen_values 0.01100 4 11 12 22 m_CD_softpart 0.00700 1 12 13 25 m_CD_mix_pulay 0.00200 1 13 14 6 m_IS_structure_factor 0.00100 1 14 15 28 m_Force_term_Elocal_and_Epc 0.00100 1 15 16 30 m_CD_wd_chgq 0.00100 1 16 <> ---- iteration(total, unitcell, ionic, elelctronic) = 4328 108 1 1 ---- TOTAL ENERGY FOR 4328 -TH ITER= -48.342552091381 edel = 0.302621D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.344138334989 HA= 219.940732225126 XC= -21.955911875631 LO= -530.336952641200 NL= 17.739574351476 EW= 214.925917454391 PC= 0.000000000000 EN= -0.000049940531 PHYSICALLY CORRECT ENERGY = -48.342527121116 ### Warning(4202): Number of <> = 1665, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 4328) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06200 23.94 6 1 2 17 decide_correction_vector 0.05800 22.39 6 2 3 20 prepare_Hloc_phi 0.03800 14.67 6 3 4 13 m_ES_WF_in_Rspace(1) 0.03700 14.29 54 4 5 15 m_ES_Vnonlocal_W 0.03600 13.90 8 5 6 11 betar_dot_Psi 0.02500 9.65 10 6 7 8 m_XC_cal_potential 0.02300 8.88 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.79 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.63 6 9 10 22 m_CD_softpart 0.00800 3.09 1 10 Total cputime of ( 4328 )-th iteration 0.25900 / 938.570 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4329 108 1 2 ---- TOTAL ENERGY FOR 4329 -TH ITER= -76.014163871931 edel = -0.276716D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.789052254576 HA= 308.075234382638 XC= -24.289885621751 LO= -628.141915419409 NL= 20.627433077625 EW= 214.925917454391 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 284, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4330 108 1 3 ---- TOTAL ENERGY FOR 4330 -TH ITER= -77.729766180971 edel = -0.171560D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.681944943357 HA= 308.081470578701 XC= -24.382241866608 LO= -627.640214898399 NL= 19.603357607589 EW= 214.925917454391 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4331 108 1 4 ---- TOTAL ENERGY FOR 4331 -TH ITER= -78.178380128081 edel = -0.448614D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.208137304020 HA= 305.191969901364 XC= -24.272306054627 LO= -624.130200534958 NL= 18.898101801729 EW= 214.925917454391 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4332 108 1 5 ---- TOTAL ENERGY FOR 4332 -TH ITER= -78.421642001239 edel = -0.243262D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.365661238060 HA= 301.170581706506 XC= -23.974350706544 LO= -618.580216858901 NL= 17.670765165248 EW= 214.925917454391 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4333 108 1 6 ---- TOTAL ENERGY FOR 4333 -TH ITER= -78.459725921292 edel = -0.380839D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.352172787038 HA= 300.273743241583 XC= -23.967990844754 LO= -617.655794466451 NL= 17.612225906900 EW= 214.925917454391 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4334 108 1 7 ---- TOTAL ENERGY FOR 4334 -TH ITER= -78.524912677958 edel = -0.651868D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.317006208877 HA= 297.820427808938 XC= -23.955835127392 LO= -615.120344572423 NL= 17.487915549652 EW= 214.925917454391 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4335 108 1 8 ---- TOTAL ENERGY FOR 4335 -TH ITER= -78.542230808373 edel = -0.173181D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.272954881185 HA= 297.007872108605 XC= -23.939672501525 LO= -614.255992021457 NL= 17.446689270428 EW= 214.925917454391 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 173, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4336 108 1 9 ---- TOTAL ENERGY FOR 4336 -TH ITER= -78.578403023490 edel = -0.361722D-01 : SOLVER = SUBMAT + RMM3 KI= 30.194066798043 HA= 294.627963440663 XC= -23.909118413304 LO= -611.847077370749 NL= 17.429845067467 EW= 214.925917454391 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1201, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 4336) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03400 20.99 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02500 15.43 36 2 3 11 betar_dot_Psi 0.02500 15.43 10 3 4 8 m_XC_cal_potential 0.02400 14.81 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.26 2 5 6 10 modified_gram_schmidt 0.01400 8.64 2 6 7 22 m_CD_softpart 0.00600 3.70 1 7 8 12 energy_eigen_values 0.00500 3.09 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 10 25 m_CD_mix_pulay 0.00100 0.62 1 10 Total cputime of ( 4336 )-th iteration 0.16200 / 940.558 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4337 108 1 10 ---- TOTAL ENERGY FOR 4337 -TH ITER= -78.589878563318 edel = -0.114755D-01 : SOLVER = SUBMAT + RMM3 KI= 30.161242377685 HA= 293.429243255745 XC= -23.897127733107 LO= -610.629791716499 NL= 17.420637798467 EW= 214.925917454391 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 660, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4338 108 1 11 ---- TOTAL ENERGY FOR 4338 -TH ITER= -78.593013955342 edel = -0.313539D-02 : SOLVER = SUBMAT + RMM3 KI= 30.155366565677 HA= 293.260525961949 XC= -23.894362324743 LO= -610.455613865602 NL= 17.415152252987 EW= 214.925917454391 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3102, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4339 108 1 12 ---- TOTAL ENERGY FOR 4339 -TH ITER= -78.597495278258 edel = -0.448132D-02 : SOLVER = SUBMAT + RMM3 KI= 30.134255944839 HA= 292.282168062108 XC= -23.885873545392 LO= -609.458469910274 NL= 17.404506716070 EW= 214.925917454391 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4047, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4340 108 1 13 ---- TOTAL ENERGY FOR 4340 -TH ITER= -78.603507909170 edel = -0.601263D-02 : SOLVER = SUBMAT + RMM3 KI= 30.102958112343 HA= 291.013327229460 XC= -23.873048603043 LO= -608.172053265428 NL= 17.399391163108 EW= 214.925917454391 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4552, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4341 108 1 14 ---- TOTAL ENERGY FOR 4341 -TH ITER= -78.604046213164 edel = -0.538304D-03 : SOLVER = SUBMAT + RMM3 KI= 30.077901231380 HA= 290.253772220819 XC= -23.862541360123 LO= -607.385700059415 NL= 17.386604299785 EW= 214.925917454391 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2759, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4342 108 1 15 ---- TOTAL ENERGY FOR 4342 -TH ITER= -78.604531752255 edel = -0.485539D-03 : SOLVER = SUBMAT + RMM3 KI= 30.073311240587 HA= 290.690756900115 XC= -23.861468984313 LO= -607.813710789391 NL= 17.380662426356 EW= 214.925917454391 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2445, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4343 108 1 16 ---- TOTAL ENERGY FOR 4343 -TH ITER= -78.604583892228 edel = -0.521400D-04 : SOLVER = SUBMAT + RMM3 KI= 30.066266545581 HA= 290.649725111798 XC= -23.859052425297 LO= -607.764682148150 NL= 17.377241569449 EW= 214.925917454391 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 4343) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03500 20.59 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02800 16.47 36 2 3 8 m_XC_cal_potential 0.02800 16.47 2 3 4 11 betar_dot_Psi 0.02500 14.71 10 4 5 10 modified_gram_schmidt 0.01400 8.24 2 5 6 16 evolve_WFs_in_subspace 0.01400 8.24 2 6 7 22 m_CD_softpart 0.00700 4.12 1 7 8 12 energy_eigen_values 0.00500 2.94 2 8 9 23 m_CD_hardpart 0.00200 1.18 1 9 10 25 m_CD_mix_pulay 0.00100 0.59 1 10 Total cputime of ( 4343 )-th iteration 0.17000 / 941.700 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4344 108 1 17 ---- TOTAL ENERGY FOR 4344 -TH ITER= -78.604596499556 edel = -0.126073D-04 : SOLVER = SUBMAT + RMM3 KI= 30.070393292663 HA= 290.760443264129 XC= -23.861215343950 LO= -607.881312986743 NL= 17.381177819954 EW= 214.925917454391 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 4344) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03400 20.86 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02900 17.79 36 2 3 8 m_XC_cal_potential 0.02400 14.72 2 3 4 11 betar_dot_Psi 0.02300 14.11 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.20 2 5 6 10 modified_gram_schmidt 0.01400 8.59 2 6 7 22 m_CD_softpart 0.00700 4.29 1 7 8 12 energy_eigen_values 0.00500 3.07 2 8 9 25 m_CD_mix_pulay 0.00200 1.23 1 9 Total cputime of ( 4344 )-th iteration 0.16300 / 941.863 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4345 108 1 18 ---- TOTAL ENERGY FOR 4345 -TH ITER= -78.604648988400 edel = -0.524888D-04 : SOLVER = SUBMAT + RMM3 KI= 30.066289569018 HA= 290.683642658598 XC= -23.859543458070 LO= -607.798980489599 NL= 17.378025277263 EW= 214.925917454391 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4346 108 1 19 ---- TOTAL ENERGY FOR 4346 -TH ITER= -78.604736032102 edel = -0.870437D-04 : SOLVER = SUBMAT + RMM3 KI= 30.063355419988 HA= 290.574433435527 XC= -23.858221372405 LO= -607.687731230354 NL= 17.377510260750 EW= 214.925917454391 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4347 108 1 20 ---- TOTAL ENERGY FOR 4347 -TH ITER= -78.604754023133 edel = -0.179910D-04 : SOLVER = SUBMAT + RMM3 KI= 30.060717382452 HA= 290.463894473849 XC= -23.857126699094 LO= -607.574281756124 NL= 17.376125121393 EW= 214.925917454391 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4348 108 1 21 ---- TOTAL ENERGY FOR 4348 -TH ITER= -78.604756174096 edel = -0.215096D-05 : SOLVER = SUBMAT + RMM3 KI= 30.061418442205 HA= 290.454975758910 XC= -23.857420155755 LO= -607.566461406270 NL= 17.376813732423 EW= 214.925917454391 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4349 108 1 22 ---- TOTAL ENERGY FOR 4349 -TH ITER= -78.604757245421 edel = -0.107133D-05 : SOLVER = SUBMAT + RMM3 KI= 30.061350079466 HA= 290.449393195969 XC= -23.857354343270 LO= -607.560839702883 NL= 17.376776070906 EW= 214.925917454391 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4350 108 1 23 ---- TOTAL ENERGY FOR 4350 -TH ITER= -78.604758129629 edel = -0.884208D-06 : SOLVER = SUBMAT + RMM3 KI= 30.061654991266 HA= 290.457893027678 XC= -23.857478705504 LO= -607.569701765554 NL= 17.376956868096 EW= 214.925917454391 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4351 108 1 24 ---- TOTAL ENERGY FOR 4351 -TH ITER= -78.604758667700 edel = -0.538071D-06 : SOLVER = SUBMAT + RMM3 KI= 30.061686728019 HA= 290.463532849278 XC= -23.857490695580 LO= -607.575346529002 NL= 17.376941525194 EW= 214.925917454391 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 4351) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03700 21.51 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03500 20.35 36 2 3 11 betar_dot_Psi 0.02700 15.70 10 3 4 8 m_XC_cal_potential 0.02400 13.95 2 4 5 16 evolve_WFs_in_subspace 0.01500 8.72 2 5 6 22 m_CD_softpart 0.01100 6.40 1 6 7 10 modified_gram_schmidt 0.00900 5.23 2 7 8 12 energy_eigen_values 0.00700 4.07 2 8 9 23 m_CD_hardpart 0.00100 0.58 1 9 10 25 m_CD_mix_pulay 0.00100 0.58 1 10 Total cputime of ( 4351 )-th iteration 0.17200 / 943.008 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4352 108 1 25 ---- TOTAL ENERGY FOR 4352 -TH ITER= -78.604758807860 edel = -0.140161D-06 : SOLVER = SUBMAT + RMM3 KI= 30.061657624868 HA= 290.464826414322 XC= -23.857476460893 LO= -607.576570799411 NL= 17.376886958864 EW= 214.925917454391 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 4352) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03400 20.86 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02900 17.79 36 2 3 11 betar_dot_Psi 0.02500 15.34 10 3 4 8 m_XC_cal_potential 0.02400 14.72 2 4 5 10 modified_gram_schmidt 0.01400 8.59 2 5 6 16 evolve_WFs_in_subspace 0.01400 8.59 2 6 7 22 m_CD_softpart 0.00700 4.29 1 7 8 12 energy_eigen_values 0.00500 3.07 2 8 9 25 m_CD_mix_pulay 0.00200 1.23 1 9 Total cputime of ( 4352 )-th iteration 0.16300 / 943.171 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4353 108 1 26 ---- TOTAL ENERGY FOR 4353 -TH ITER= -78.604758993088 edel = -0.185228D-06 : SOLVER = SUBMAT + RMM3 KI= 30.061685465734 HA= 290.473260990371 XC= -23.857484728079 LO= -607.584988596214 NL= 17.376850420709 EW= 214.925917454391 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4354 108 1 27 ---- TOTAL ENERGY FOR 4354 -TH ITER= -78.604759032885 edel = -0.397967D-07 : SOLVER = SUBMAT + RMM3 KI= 30.061685365525 HA= 290.473544043599 XC= -23.857481602342 LO= -607.585261712462 NL= 17.376837418403 EW= 214.925917454391 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4355 108 1 28 ---- TOTAL ENERGY FOR 4355 -TH ITER= -78.604759062043 edel = -0.291574D-07 : SOLVER = SUBMAT + RMM3 KI= 30.061670127737 HA= 290.472511390950 XC= -23.857475051395 LO= -607.584214729418 NL= 17.376831745692 EW= 214.925917454391 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4356 108 1 29 ---- TOTAL ENERGY FOR 4356 -TH ITER= -78.604759080307 edel = -0.182648D-07 : SOLVER = SUBMAT + RMM3 KI= 30.061668084300 HA= 290.471810941833 XC= -23.857474472561 LO= -607.583515641741 NL= 17.376834553471 EW= 214.925917454391 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4357 108 1 30 ---- TOTAL ENERGY FOR 4357 -TH ITER= -78.604759087654 edel = -0.734636D-08 : SOLVER = SUBMAT + RMM3 KI= 30.061657804573 HA= 290.470850948461 XC= -23.857469967650 LO= -607.582547775679 NL= 17.376832448251 EW= 214.925917454391 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4358 108 1 31 ---- TOTAL ENERGY FOR 4358 -TH ITER= -78.604759091687 edel = -0.403364D-08 : SOLVER = SUBMAT + RMM3 KI= 30.061661200905 HA= 290.470946068244 XC= -23.857471069039 LO= -607.582648915338 NL= 17.376836169151 EW= 214.925917454391 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 4358) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03700 21.51 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03400 19.77 36 2 3 11 betar_dot_Psi 0.02600 15.12 10 3 4 8 m_XC_cal_potential 0.02400 13.95 2 4 5 16 evolve_WFs_in_subspace 0.02000 11.63 2 5 6 10 modified_gram_schmidt 0.01300 7.56 2 6 7 22 m_CD_softpart 0.00700 4.07 1 7 8 12 energy_eigen_values 0.00600 3.49 2 8 9 23 m_CD_hardpart 0.00100 0.58 1 9 10 25 m_CD_mix_pulay 0.00100 0.58 1 10 Total cputime of ( 4358 )-th iteration 0.17200 / 944.154 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4359 108 1 32 ---- TOTAL ENERGY FOR 4359 -TH ITER= -78.604759093366 edel = -0.167903D-08 : SOLVER = SUBMAT + RMM3 KI= 30.061656224151 HA= 290.470530693988 XC= -23.857469033540 LO= -607.582230022710 NL= 17.376835590354 EW= 214.925917454391 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1679D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 4359 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.325142 5.372861 12.078785 -0.000261 0.000000 0.000870 0.000909 !forc 2 11 9.955203 1.790954 34.055895 0.000261 0.000000 -0.000870 0.000909 !forc 3 3 3.837973 1.790954 9.324903 -0.000095 0.000000 0.000903 0.000908 !forc 4 13 10.442372 5.372861 36.809777 0.000095 0.000000 -0.000903 0.000908 !forc 5 4 10.519356 1.790954 9.149892 -0.000289 0.000000 0.000855 0.000903 !forc 6 14 3.760989 5.372861 36.984789 0.000289 0.000000 -0.000855 0.000903 !forc 7 2 8.441625 5.372861 10.653095 -0.000040 0.000000 0.000683 0.000684 !forc 8 12 5.838721 1.790954 35.481585 0.000040 0.000000 -0.000683 0.000684 !forc 9 7 0.008491 5.372861 4.204007 0.000056 0.000000 0.000583 0.000586 !forc 10 17 -0.002536 1.790954 41.928115 -0.000056 0.000000 -0.000583 0.000586 STRESS TENSOR KI 0.0042124018 -0.0000000000 0.0000053982 -0.0000000000 0.0042475395 -0.0000000000 0.0000053982 -0.0000000000 0.0042849902 STRESS TENSOR G1 -0.0004182190 0.0000000000 -0.0000044440 0.0000000000 -0.0004166546 0.0000000000 -0.0000044440 0.0000000000 -0.0004278451 STRESS TENSOR G2 0.0002964406 -0.0000000000 0.0000029523 -0.0000000000 0.0002964247 -0.0000000000 0.0000029523 -0.0000000000 0.0003022103 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014276152 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014276152 0.0000000000 -0.0000000000 0.0000000000 -0.0014276152 STRESS TENSOR XC -0.0015493937 0.0000000000 -0.0000014918 0.0000000000 -0.0015478452 0.0000000000 -0.0000014918 0.0000000000 -0.0015532501 STRESS TENSOR LO -0.1243430345 -0.0000000000 0.0006719143 -0.0000000000 -0.1263216904 -0.0000000000 0.0006719143 -0.0000000000 0.1199706922 STRESS TENSOR HA 0.0600506205 0.0000000000 -0.0001569666 0.0000000000 0.0608777994 0.0000000000 -0.0001569666 0.0000000000 -0.0593546164 STRESS TENSOR NL 0.0051651089 0.0000000000 -0.0000533403 0.0000000000 0.0051699959 -0.0000000000 -0.0000533403 -0.0000000000 0.0051374073 STRESS TENSOR EW 0.0564602880 0.0000000000 -0.0004691608 0.0000000000 0.0575878937 0.0000000000 -0.0004691608 0.0000000000 -0.0684882153 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000040090 0.0000000000 -0.0000036471 0.0000000000 0.0000136929 0.0000000000 -0.0000036471 0.0000000000 -0.0000029921 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000040090 0.0000000000 -0.0000036471 0.0000000000 0.0000136929 0.0000000000 -0.0000036471 0.0000000000 -0.0000029921 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.32514231 5.37286149 12.07878497 0.3028909 0.7500000 0.2618135 !ion 2 8.44162474 5.37286149 10.65309515 0.5912862 0.7500000 0.2308930 !ion 3 3.83797297 1.79095383 9.32490319 0.2687869 0.2500000 0.2021198 !ion 4 10.51935617 1.79095383 9.14989160 0.7368563 0.2500000 0.1983001 !ion 5 0.08814823 1.79095383 6.86781841 0.0061132 0.2500000 0.1488725 !ion 6 7.02155174 1.79095383 6.20912978 0.4918424 0.2500000 0.1345672 !ion 7 0.00849055 5.37286149 4.20400719 0.0005568 0.7500000 0.0911297 !ion 8 7.15598638 5.37286149 3.61774787 0.5012837 0.7500000 0.0783937 !ion 9 3.38926338 5.37286149 1.30559019 0.2374248 0.7500000 0.0282879 !ion 10 10.91162238 5.37286149 1.30817044 0.7644077 0.7500000 0.0283147 !ion 11 9.95520309 1.79095383 34.05589536 0.6971091 0.2500000 0.7381865 !ion 12 5.83872066 1.79095383 35.48158517 0.4087138 0.2500000 0.7691070 !ion 13 10.44237243 5.37286149 36.80977713 0.7312131 0.7500000 0.7978802 !ion 14 3.76098922 5.37286149 36.98478872 0.2631437 0.7500000 0.8016999 !ion 15 -0.08219383 5.37286149 39.26430386 -0.0061132 0.7500000 0.8511275 !ion 16 7.25879365 5.37286149 39.92555055 0.5081576 0.7500000 0.8654328 !ion 17 -0.00253615 1.79095383 41.92811508 -0.0005568 0.2500000 0.9088703 !ion 18 7.12435901 1.79095383 42.51693245 0.4987163 0.2500000 0.9216063 !ion 19 10.89108201 1.79095383 44.82909013 0.7625752 0.2500000 0.9717121 !ion 20 3.36872301 1.79095383 44.82650988 0.2355923 0.2500000 0.9716853 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05574302 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.005104 0.016046 0.022962 0.070356 0.081675 0.098253 ik = 2 0.028976 0.042012 0.048640 0.098890 0.100463 0.130015 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07800 3 1 2 15 m_ES_Vnonlocal_W 0.03300 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 36 3 4 11 betar_dot_Psi 0.02400 10 4 5 16 evolve_WFs_in_subspace 0.01600 2 5 6 26 m_Force_term_drv_of_flmt 0.01600 1 6 7 10 modified_gram_schmidt 0.01400 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00600 2 9 10 25 m_CD_mix_pulay 0.00200 1 10 11 30 m_CD_wd_chgq 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.302891 0.750000 0.261813 4.3251 5.3729 12.0788 1 1 1 !** 2 0.591286 0.750000 0.230893 8.4416 5.3729 10.6531 1 1 1 !** 3 0.268787 0.250000 0.202120 3.8380 1.7910 9.3249 1 1 1 !** 4 0.736856 0.250000 0.198300 10.5194 1.7910 9.1499 1 1 1 !** 5 0.006113 0.250000 0.148872 0.0881 1.7910 6.8678 1 1 1 !** 6 0.491842 0.250000 0.134567 7.0216 1.7910 6.2091 1 1 1 !** 7 0.000557 0.750000 0.091130 0.0085 5.3729 4.2040 1 1 1 !** 8 0.501284 0.750000 0.078394 7.1560 5.3729 3.6177 1 1 1 !** 9 0.237425 0.750000 0.028288 3.3893 5.3729 1.3056 1 1 1 !** 10 0.764408 0.750000 0.028315 10.9116 5.3729 1.3082 1 1 1 !** 11 0.697109 0.250000 0.738187 9.9552 1.7910 34.0559 1 1 1 !** 12 0.408714 0.250000 0.769107 5.8387 1.7910 35.4816 1 1 1 !** 13 0.731213 0.750000 0.797880 10.4424 5.3729 36.8098 1 1 1 !** 14 0.263144 0.750000 0.801700 3.7610 5.3729 36.9848 1 1 1 !** 15 -0.006113 0.750000 0.851128 -0.0822 5.3729 39.2643 1 1 1 !** 16 0.508158 0.750000 0.865433 7.2588 5.3729 39.9256 1 1 1 !** 17 -0.000557 0.250000 0.908870 -0.0025 1.7910 41.9281 1 1 1 !** 18 0.498716 0.250000 0.921606 7.1244 1.7910 42.5169 1 1 1 !** 19 0.762575 0.250000 0.971712 10.8911 1.7910 44.8291 1 1 1 !** 20 0.235592 0.250000 0.971685 3.3687 1.7910 44.8265 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2743909961 -0.0000000000 0.0025580557 b_vector -0.0000000000 7.1638153224 -0.0000000000 c_vector 0.0059543990 0.0000000000 46.1321222665 -- stress tensor obtained from iteration_unit_cell 108 -- -0.0000040090 0.0000000000 -0.0000036471 0.0000000000 0.0000136929 0.0000000000 -0.0000036471 0.0000000000 -0.0000029921 -- current cps and pos -- 4.3251423079 5.3728614918 12.0787849662 0.3028909161 0.7500000000 0.2618134515 8.4416247390 5.3728614918 10.6530951511 0.5912861650 0.7500000000 0.2308929675 3.8379729660 1.7909538306 9.3249031946 0.2687869111 0.2500000000 0.2021198064 10.5193561701 1.7909538306 9.1498916040 0.7368563335 0.2500000000 0.1983001482 0.0881482272 1.7909538306 6.8678184111 0.0061131702 0.2500000000 0.1488724653 7.0215517405 1.7909538306 6.2091297768 0.4918423823 0.2500000000 0.1345672237 0.0084905478 5.3728614918 4.2040071850 0.0005567961 0.7500000000 0.0911296848 7.1559863831 5.3728614918 3.6177478683 0.5012837044 0.7500000000 0.0783936524 3.3892633833 5.3728614918 1.3055901937 0.2374248363 0.7500000000 0.0282879431 10.9116223837 5.3728614918 1.3081704409 0.7644076577 0.7500000000 0.0283146532 9.9552030872 1.7909538306 34.0558953560 0.6971090839 0.2500000000 0.7381865485 5.8387206560 1.7909538306 35.4815851711 0.4087138350 0.2500000000 0.7691070325 10.4423724290 5.3728614918 36.8097771276 0.7312130889 0.7500000000 0.7978801936 3.7609892249 5.3728614918 36.9847887182 0.2631436665 0.7500000000 0.8016998518 -0.0821938283 5.3728614918 39.2643038554 -0.0061131702 0.7500000000 0.8511275347 7.2587936545 5.3728614918 39.9255505454 0.5081576177 0.7500000000 0.8654327763 -0.0025361488 1.7909538306 41.9281150815 -0.0005567961 0.2500000000 0.9088703152 7.1243590120 1.7909538306 42.5169324539 0.4987162956 0.2500000000 0.9216063476 10.8910820117 1.7909538306 44.8290901285 0.7625751637 0.2500000000 0.9717120569 3.3687230113 1.7909538306 44.8265098814 0.2355923423 0.2500000000 0.9716853468 -- max. stress : 0.0000136929 -- -- force acting on the unit cell -- a_vector -0.0000572353 -0.0000000000 -0.0000520675 b_vector 0.0000000000 0.0000980934 0.0000000000 c_vector -0.0001682713 0.0000000000 -0.0001380518 !** WARNING dx dot dg is negative for history 4 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0061754858 -0.0000000000 -0.0051527196 b_vector 0.0000000000 0.0098453061 -0.0000000000 c_vector -0.0166668388 -0.0000000000 -0.0137908533 max: 0.0166668388 -- new lattice -- a_vector 14.2682155102 -0.0000000000 -0.0025946639 b_vector -0.0000000000 7.1736606285 -0.0000000000 c_vector -0.0107124398 0.0000000000 46.1183314132 -- new cps and pos -- 4.3189082067 5.3802454714 12.0736136233 0.3028909161 0.7500000000 0.2618134515 8.4341250038 5.3802454714 10.6468642083 0.5912861650 0.7500000000 0.2308929675 3.8329443780 1.7934151571 9.3207308064 0.2687869111 0.2500000000 0.2021198064 10.5115006876 1.7934151571 9.1433600617 0.7368563335 0.2500000000 0.1983001482 0.0856292421 1.7934151571 6.8657338334 0.0061131702 0.2500000000 0.1488724653 7.0162715646 1.7934151571 6.2047396541 0.4918423823 0.2500000000 0.1345672237 0.0069682655 5.3802454714 4.2027475599 0.0005567961 0.7500000000 0.0911296848 7.1515841383 5.3802454714 3.6140837786 0.5012837044 0.7500000000 0.0783936524 3.3873256990 5.3802454714 1.3039766952 0.2374248363 0.7500000000 0.0282879431 10.9064298793 5.3802454714 1.3038411793 0.7644076577 0.7500000000 0.0283146532 9.9385948636 1.7934151571 34.0421231260 0.6971090839 0.2500000000 0.7381865485 5.8233780666 1.7934151571 35.4688725411 0.4087138350 0.2500000000 0.7691070325 10.4245586923 5.3802454714 36.7950059429 0.7312130889 0.7500000000 0.7978801936 3.7460023827 5.3802454714 36.9723766877 0.2631436665 0.7500000000 0.8016998518 -0.0963416819 5.3802454714 39.2525975798 -0.0061131702 0.7500000000 0.8511275347 7.2412315058 5.3802454714 39.9109970952 0.5081576177 0.7500000000 0.8654327763 -0.0176807054 1.7934151571 41.9155838533 -0.0005567961 0.2500000000 0.9088703152 7.1059189321 1.7934151571 42.5016529708 0.4987162956 0.2500000000 0.9216063476 10.8701773714 1.7934151571 44.8117600541 0.7625751637 0.2500000000 0.9717120569 3.3510731911 1.7934151571 44.8118955700 0.2355923423 0.2500000000 0.9716853468 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4404 0.0000 0.0000 14.2682 -0.0000 -0.0107 0.0000 0.8759 0.0000 -0.0000 7.1737 0.0000 0.0001 -0.0000 0.1362 -0.0026 -0.0000 46.1183 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.26822 a2= 7.17366 a3= 46.11833 a.u. a = 90.00000 b = 90.02373 g = 90.00000 deg. axis angle 19.09057 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4404 0.0000 0.0000 14.2682 -0.0000 -0.0107 0.0000 0.8759 0.0000 -0.0000 7.1737 0.0000 0.0001 -0.0000 0.1362 -0.0026 -0.0000 46.1183 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.318908207 5.380245471 12.073613623 0.000000000 2 8.434125004 5.380245471 10.646864208 0.000000000 3 3.832944378 1.793415157 9.320730806 0.000000000 4 10.511500688 1.793415157 9.143360062 0.000000000 5 0.085629242 1.793415157 6.865733833 0.000000000 6 7.016271565 1.793415157 6.204739654 0.000000000 7 0.006968266 5.380245471 4.202747560 0.000000000 8 7.151584138 5.380245471 3.614083779 0.000000000 9 3.387325699 5.380245471 1.303976695 0.000000000 10 10.906429879 5.380245471 1.303841179 0.000000000 11 9.938594864 1.793415157 34.042123126 0.000000000 12 5.823378067 1.793415157 35.468872541 0.000000000 13 10.424558692 5.380245471 36.795005943 0.000000000 14 3.746002383 5.380245471 36.972376688 0.000000000 15 -0.096341682 5.380245471 39.252597580 0.000000000 16 7.241231506 5.380245471 39.910997095 0.000000000 17 -0.017680705 1.793415157 41.915583853 0.000000000 18 7.105918932 1.793415157 42.501652971 0.000000000 19 10.870177371 1.793415157 44.811760054 0.000000000 20 3.351073191 1.793415157 44.811895570 0.000000000 === Symmetrized internal coordinates === 1 0.302890916 0.750000000 0.261813451 2 0.591286165 0.750000000 0.230892968 3 0.268786911 0.250000000 0.202119806 4 0.736856333 0.250000000 0.198300148 5 0.006113170 0.250000000 0.148872465 6 0.491842382 0.250000000 0.134567224 7 0.000556796 0.750000000 0.091129685 8 0.501283704 0.750000000 0.078393652 9 0.237424836 0.750000000 0.028287943 10 0.764407658 0.750000000 0.028314653 11 0.697109084 0.250000000 0.738186549 12 0.408713835 0.250000000 0.769107032 13 0.731213089 0.750000000 0.797880194 14 0.263143667 0.750000000 0.801699852 15 -0.006113170 0.750000000 0.851127535 16 0.508157618 0.750000000 0.865432776 17 -0.000556796 0.250000000 0.908870315 18 0.498716296 0.250000000 0.921606348 19 0.762575164 0.250000000 0.971712057 20 0.235592342 0.250000000 0.971685347 === Lattice parameters === a ,b ,c = 14.26821575 7.17366063 46.11833266 Bohr alpha,beta,gamma = 90.00000000 90.02372795 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 3.5868 0.0000 1.0000 0.0000 0.5000 -0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 3.5868 -0.0000 -1.0000 -0.0000 0.5000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 59 KNXP,KNYP,KNZP = 19 10 59 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 59 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5109 40859 40859 !pwBS kgp_reduced = 40859 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40859 !kgp = 40859 !kgp_reduced = 40859 !|| ista_kngp, iend_kngp = 1, 2043, mp_kngp = 2043, kngp = 40859 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 794 n_rGpv = 19 10 59 mmdim = 38 20 118 !pwBS: g_list size = 38 20 118 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 122581120 78311808 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 99578176 78312000 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1101 -0.3285 0.0681 -0.2500 -0.3750 0.5000 0.5000 2 -0.1101 -0.1095 0.0681 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5125 5125 6361 !# JJT(=sum(iba)) = 10200 MEAN GRV = 3.99961118 !# pwbs kg_gamma = 0 ! iba( 1) = 5075, nbase( 5075, 1) = 6361 ! iba( 2) = 5125, nbase( 5125, 2) = 5763 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2043, mp_kgpm = 2043, kgpm = 40859 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5075 <> !|| ik = 2 iba( 2) = 5125 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002022673213 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2022673213D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40859 newldg = 13549 Ewald sum = 0.214570068944D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 14 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.90000 1 1 2 8 m_XC_cal_potential 0.09000 4 2 3 15 m_ES_Vnonlocal_W 0.03300 8 3 4 13 m_ES_WF_in_Rspace(1) 0.03100 42 4 5 11 betar_dot_Psi 0.02900 12 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 10 modified_gram_schmidt 0.01700 4 7 8 16 evolve_WFs_in_subspace 0.01600 2 8 9 26 m_Force_term_drv_of_flmt 0.01600 1 9 10 4 m_PP_local_part 0.01300 1 10 11 12 energy_eigen_values 0.01100 4 11 12 22 m_CD_softpart 0.00700 1 12 13 25 m_CD_mix_pulay 0.00200 1 13 14 30 m_CD_wd_chgq 0.00100 1 14 <> ---- iteration(total, unitcell, ionic, elelctronic) = 4360 109 1 1 ---- TOTAL ENERGY FOR 4360 -TH ITER= -48.119177658477 edel = 0.304856D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.675095810410 HA= 221.095125560179 XC= -21.893100787837 LO= -531.050381944734 NL= 17.484596604948 EW= 214.570068944476 PC= 0.000000000000 EN= -0.000581845919 PHYSICALLY CORRECT ENERGY = -48.118886735518 ### Warning(4202): Number of <> = 942, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 4360) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06200 23.75 6 1 2 17 decide_correction_vector 0.05600 21.46 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 16.86 54 3 4 20 prepare_Hloc_phi 0.04000 15.33 6 4 5 15 m_ES_Vnonlocal_W 0.03600 13.79 8 5 6 8 m_XC_cal_potential 0.02400 9.20 2 6 7 11 betar_dot_Psi 0.02200 8.43 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.75 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.60 6 9 10 22 m_CD_softpart 0.00800 3.07 1 10 Total cputime of ( 4360 )-th iteration 0.26100 / 945.690 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4361 109 1 2 ---- TOTAL ENERGY FOR 4361 -TH ITER= -76.044360514368 edel = -0.279252D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.707365356285 HA= 308.627032935811 XC= -24.239709781294 LO= -628.496390254043 NL= 20.787272284397 EW= 214.570068944476 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 56, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4362 109 1 3 ---- TOTAL ENERGY FOR 4362 -TH ITER= -77.660670825902 edel = -0.161631D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.666253267276 HA= 308.839526236495 XC= -24.362971290834 LO= -628.018693549100 NL= 19.645145565784 EW= 214.570068944476 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4363 109 1 4 ---- TOTAL ENERGY FOR 4363 -TH ITER= -78.175775529764 edel = -0.515105D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.260785030937 HA= 304.003587749814 XC= -24.282108435474 LO= -622.658220837728 NL= 18.930112018210 EW= 214.570068944476 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4364 109 1 5 ---- TOTAL ENERGY FOR 4364 -TH ITER= -78.418249066953 edel = -0.242474D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.385953078820 HA= 300.686546034240 XC= -23.976978491398 LO= -617.771164561055 NL= 17.687325927964 EW= 214.570068944476 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 4364) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06700 24.63 6 1 2 17 decide_correction_vector 0.05600 20.59 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 16.18 54 3 4 20 prepare_Hloc_phi 0.03900 14.34 6 4 5 15 m_ES_Vnonlocal_W 0.03500 12.87 8 5 6 8 m_XC_cal_potential 0.02900 10.66 2 6 7 11 betar_dot_Psi 0.02500 9.19 10 7 8 16 evolve_WFs_in_subspace 0.01600 5.88 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.41 6 9 10 22 m_CD_softpart 0.00900 3.31 1 10 Total cputime of ( 4364 )-th iteration 0.27200 / 946.744 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4365 109 1 6 ---- TOTAL ENERGY FOR 4365 -TH ITER= -78.456723148944 edel = -0.384741D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.330964590044 HA= 299.873950159546 XC= -23.958446431797 LO= -616.867118997207 NL= 17.593858585994 EW= 214.570068944476 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 4365) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06400 24.52 6 1 2 17 decide_correction_vector 0.05600 21.46 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 16.48 54 3 4 20 prepare_Hloc_phi 0.03900 14.94 6 4 5 15 m_ES_Vnonlocal_W 0.03500 13.41 8 5 6 11 betar_dot_Psi 0.02500 9.58 10 6 7 8 m_XC_cal_potential 0.02400 9.20 2 7 8 16 evolve_WFs_in_subspace 0.01600 6.13 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.21 6 9 10 22 m_CD_softpart 0.00700 2.68 1 10 Total cputime of ( 4365 )-th iteration 0.26100 / 947.005 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4366 109 1 7 ---- TOTAL ENERGY FOR 4366 -TH ITER= -78.523370067844 edel = -0.666469D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.328147774041 HA= 297.487719223984 XC= -23.959389880853 LO= -614.457321291948 NL= 17.507405162455 EW= 214.570068944476 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4367 109 1 8 ---- TOTAL ENERGY FOR 4367 -TH ITER= -78.537730936451 edel = -0.143609D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.278530879110 HA= 296.872749630026 XC= -23.941076020847 LO= -613.776494662146 NL= 17.458490292929 EW= 214.570068944476 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 213, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4368 109 1 9 ---- TOTAL ENERGY FOR 4368 -TH ITER= -78.578821256771 edel = -0.410903D-01 : SOLVER = SUBMAT + RMM3 KI= 30.170473685031 HA= 294.133654683376 XC= -23.900185305651 LO= -610.966956359905 NL= 17.414123095902 EW= 214.570068944476 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1273, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 4368) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03200 19.88 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02800 17.39 36 2 3 11 betar_dot_Psi 0.02600 16.15 10 3 4 8 m_XC_cal_potential 0.02400 14.91 2 4 5 16 evolve_WFs_in_subspace 0.01600 9.94 2 5 6 10 modified_gram_schmidt 0.01300 8.07 2 6 7 22 m_CD_softpart 0.00700 4.35 1 7 8 12 energy_eigen_values 0.00500 3.11 2 8 9 25 m_CD_mix_pulay 0.00100 0.62 1 9 Total cputime of ( 4368 )-th iteration 0.16100 / 947.688 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4369 109 1 10 ---- TOTAL ENERGY FOR 4369 -TH ITER= -78.590646938673 edel = -0.118257D-01 : SOLVER = SUBMAT + RMM3 KI= 30.118472559506 HA= 292.709238844303 XC= -23.881358960866 LO= -609.501041423337 NL= 17.393973097245 EW= 214.570068944476 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 142, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4370 109 1 11 ---- TOTAL ENERGY FOR 4370 -TH ITER= -78.590947706108 edel = -0.300767D-03 : SOLVER = SUBMAT + RMM3 KI= 30.145957782518 HA= 293.135118319101 XC= -23.891020352137 LO= -609.965090270717 NL= 17.414017870652 EW= 214.570068944476 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2572, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4371 109 1 12 ---- TOTAL ENERGY FOR 4371 -TH ITER= -78.590241199230 edel = 0.706507D-03 : SOLVER = SUBMAT + RMM3 KI= 30.165797103086 HA= 292.521259324152 XC= -23.896839595734 LO= -609.376295194861 NL= 17.425768219651 EW= 214.570068944476 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3171, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4372 109 1 13 ---- TOTAL ENERGY FOR 4372 -TH ITER= -78.599839136743 edel = -0.959794D-02 : SOLVER = SUBMAT + RMM3 KI= 30.129381489647 HA= 291.425198833175 XC= -23.883012275965 LO= -608.252282511116 NL= 17.410806383039 EW= 214.570068944476 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4126, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4373 109 1 14 ---- TOTAL ENERGY FOR 4373 -TH ITER= -78.603604751781 edel = -0.376562D-02 : SOLVER = SUBMAT + RMM3 KI= 30.080070384120 HA= 290.055191154428 XC= -23.863343148446 LO= -606.836868784110 NL= 17.391276697751 EW= 214.570068944476 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4420, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4374 109 1 15 ---- TOTAL ENERGY FOR 4374 -TH ITER= -78.603839734287 edel = -0.234983D-03 : SOLVER = SUBMAT + RMM3 KI= 30.052263549942 HA= 289.599976460280 XC= -23.853329370161 LO= -606.342989581101 NL= 17.370170262277 EW= 214.570068944476 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2694, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4375 109 1 16 ---- TOTAL ENERGY FOR 4375 -TH ITER= -78.604718742322 edel = -0.879008D-03 : SOLVER = SUBMAT + RMM3 KI= 30.056616852368 HA= 290.188073875225 XC= -23.854876025437 LO= -606.937774151598 NL= 17.373171762644 EW= 214.570068944476 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2448, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4376 109 1 17 ---- TOTAL ENERGY FOR 4376 -TH ITER= -78.604777334886 edel = -0.585926D-04 : SOLVER = SUBMAT + RMM3 KI= 30.051459638978 HA= 290.145443525395 XC= -23.853288794041 LO= -606.889494674139 NL= 17.371034024445 EW= 214.570068944476 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4377 109 1 18 ---- TOTAL ENERGY FOR 4377 -TH ITER= -78.604744108179 edel = 0.332267D-04 : SOLVER = SUBMAT + RMM3 KI= 30.059320307794 HA= 290.364030273141 XC= -23.856699651832 LO= -607.118922525463 NL= 17.377458543706 EW= 214.570068944476 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4378 109 1 19 ---- TOTAL ENERGY FOR 4378 -TH ITER= -78.604760199920 edel = -0.160917D-04 : SOLVER = SUBMAT + RMM3 KI= 30.057857734658 HA= 290.351120974002 XC= -23.855988907758 LO= -607.104137597126 NL= 17.376318651829 EW= 214.570068944476 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4379 109 1 20 ---- TOTAL ENERGY FOR 4379 -TH ITER= -78.604840529575 edel = -0.803297D-04 : SOLVER = SUBMAT + RMM3 KI= 30.055029490100 HA= 290.244161187726 XC= -23.854743649154 LO= -606.994943408011 NL= 17.375586905287 EW= 214.570068944476 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4380 109 1 21 ---- TOTAL ENERGY FOR 4380 -TH ITER= -78.604870239957 edel = -0.297104D-04 : SOLVER = SUBMAT + RMM3 KI= 30.052402700940 HA= 290.125571131002 XC= -23.853647624242 LO= -606.873588908666 NL= 17.374323516532 EW= 214.570068944476 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4381 109 1 22 ---- TOTAL ENERGY FOR 4381 -TH ITER= -78.604873295072 edel = -0.305511D-05 : SOLVER = SUBMAT + RMM3 KI= 30.052439773380 HA= 290.098459187499 XC= -23.853668463045 LO= -606.846696279426 NL= 17.374523542043 EW= 214.570068944476 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4382 109 1 23 ---- TOTAL ENERGY FOR 4382 -TH ITER= -78.604873208231 edel = 0.868407D-07 : SOLVER = SUBMAT + RMM3 KI= 30.052307776111 HA= 290.084855871153 XC= -23.853601258972 LO= -606.832856611919 NL= 17.374352070920 EW= 214.570068944476 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4383 109 1 24 ---- TOTAL ENERGY FOR 4383 -TH ITER= -78.604874208637 edel = -0.100041D-05 : SOLVER = SUBMAT + RMM3 KI= 30.052515325740 HA= 290.094625335055 XC= -23.853688126420 LO= -606.842871555658 NL= 17.374475868170 EW= 214.570068944476 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4384 109 1 25 ---- TOTAL ENERGY FOR 4384 -TH ITER= -78.604874454577 edel = -0.245940D-06 : SOLVER = SUBMAT + RMM3 KI= 30.052445276312 HA= 290.095947689365 XC= -23.853664464640 LO= -606.844124092629 NL= 17.374452192540 EW= 214.570068944476 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4385 109 1 26 ---- TOTAL ENERGY FOR 4385 -TH ITER= -78.604874790406 edel = -0.335829D-06 : SOLVER = SUBMAT + RMM3 KI= 30.052543174463 HA= 290.106061442633 XC= -23.853702229029 LO= -606.854352858629 NL= 17.374506735678 EW= 214.570068944476 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4386 109 1 27 ---- TOTAL ENERGY FOR 4386 -TH ITER= -78.604874866851 edel = -0.764446D-07 : SOLVER = SUBMAT + RMM3 KI= 30.052618143813 HA= 290.110409365300 XC= -23.853729403929 LO= -606.858771634742 NL= 17.374529718231 EW= 214.570068944476 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4387 109 1 28 ---- TOTAL ENERGY FOR 4387 -TH ITER= -78.604874894671 edel = -0.278199D-07 : SOLVER = SUBMAT + RMM3 KI= 30.052626846207 HA= 290.107746419120 XC= -23.853732217044 LO= -606.856099555564 NL= 17.374514668134 EW= 214.570068944476 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4388 109 1 29 ---- TOTAL ENERGY FOR 4388 -TH ITER= -78.604874921561 edel = -0.268908D-07 : SOLVER = SUBMAT + RMM3 KI= 30.052618615162 HA= 290.110266545367 XC= -23.853728466451 LO= -606.858612653086 NL= 17.374512092970 EW= 214.570068944476 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4389 109 1 30 ---- TOTAL ENERGY FOR 4389 -TH ITER= -78.604874935175 edel = -0.136139D-07 : SOLVER = SUBMAT + RMM3 KI= 30.052611467950 HA= 290.109170004395 XC= -23.853725162104 LO= -606.857511776562 NL= 17.374511586668 EW= 214.570068944476 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4390 109 1 31 ---- TOTAL ENERGY FOR 4390 -TH ITER= -78.604874941873 edel = -0.669743D-08 : SOLVER = SUBMAT + RMM3 KI= 30.052613445647 HA= 290.108924287841 XC= -23.853725894813 LO= -606.857271221587 NL= 17.374515496563 EW= 214.570068944476 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4391 109 1 32 ---- TOTAL ENERGY FOR 4391 -TH ITER= -78.604874945495 edel = -0.362257D-08 : SOLVER = SUBMAT + RMM3 KI= 30.052600923825 HA= 290.108130907615 XC= -23.853720609413 LO= -606.856466682691 NL= 17.374511570693 EW= 214.570068944476 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4392 109 1 33 ---- TOTAL ENERGY FOR 4392 -TH ITER= -78.604874946872 edel = -0.137692D-08 : SOLVER = SUBMAT + RMM3 KI= 30.052598435258 HA= 290.107921812949 XC= -23.853719787614 LO= -606.856254360561 NL= 17.374510008621 EW= 214.570068944476 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1377D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 4392 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 4 10.511501 1.793415 9.143360 -0.000429 0.000000 0.001104 0.001184 !forc 2 14 3.746002 5.380245 36.972377 0.000429 0.000000 -0.001104 0.001184 !forc 3 13 10.424559 5.380245 36.795006 -0.000026 0.000000 -0.001129 0.001129 !forc 4 3 3.832944 1.793415 9.320731 0.000026 0.000000 0.001129 0.001129 !forc 5 7 0.006968 5.380245 4.202748 0.000219 0.000000 0.000927 0.000952 !forc 6 17 -0.017681 1.793415 41.915584 -0.000219 0.000000 -0.000927 0.000952 !forc 7 8 7.151584 5.380245 3.614084 0.000103 0.000000 0.000893 0.000899 !forc 8 18 7.105919 1.793415 42.501653 -0.000103 0.000000 -0.000893 0.000899 !forc 9 1 4.318908 5.380245 12.073614 -0.000265 0.000000 0.000730 0.000777 !forc 10 11 9.938595 1.793415 34.042123 0.000265 0.000000 -0.000730 0.000777 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 40859 newldg = 13549 Ewald sum = 0.214382751667D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 4392) >> no id subroutine name time(sec) r(%) count no(2) 1 8 m_XC_cal_potential 0.03600 17.39 3 1 2 13 m_ES_WF_in_Rspace(1) 0.03400 16.43 42 2 3 15 m_ES_Vnonlocal_W 0.03400 16.43 8 3 4 11 betar_dot_Psi 0.02900 14.01 12 4 5 26 m_Force_term_drv_of_flmt 0.01600 7.73 1 5 6 10 modified_gram_schmidt 0.01500 7.25 4 6 7 16 evolve_WFs_in_subspace 0.01500 7.25 2 7 8 12 energy_eigen_values 0.01200 5.80 4 8 9 22 m_CD_softpart 0.00700 3.38 1 9 10 25 m_CD_mix_pulay 0.00100 0.48 1 10 Total cputime of ( 4392 )-th iteration 0.20700 / 951.597 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4393 109 2 1 ---- TOTAL ENERGY FOR 4393 -TH ITER= -78.604907772021 edel = -0.328251D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.049583827007 HA= 289.914983746347 XC= -23.852463929263 LO= -606.473363918750 NL= 17.373600836086 EW= 214.382751666552 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 4393) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.07000 26.12 6 1 2 17 decide_correction_vector 0.05900 22.01 6 2 3 13 m_ES_WF_in_Rspace(1) 0.03900 14.55 54 3 4 20 prepare_Hloc_phi 0.03800 14.18 6 4 5 15 m_ES_Vnonlocal_W 0.03500 13.06 8 5 6 11 betar_dot_Psi 0.02500 9.33 10 6 7 8 m_XC_cal_potential 0.02300 8.58 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.60 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01400 5.22 6 9 10 22 m_CD_softpart 0.00700 2.61 1 10 Total cputime of ( 4393 )-th iteration 0.26800 / 951.866 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4394 109 2 2 ---- TOTAL ENERGY FOR 4394 -TH ITER= -78.604907891579 edel = -0.119557D-06 : SOLVER = SUBMAT + PKOSUGI KI= 30.049525754147 HA= 289.908861267015 XC= -23.852445382217 LO= -606.467282786398 NL= 17.373681589323 EW= 214.382751666552 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4395 109 2 3 ---- TOTAL ENERGY FOR 4395 -TH ITER= -78.604908066477 edel = -0.174898D-06 : SOLVER = SUBMAT + RMM3 KI= 30.049597525940 HA= 289.912087766794 XC= -23.852475453827 LO= -606.470602446175 NL= 17.373732874239 EW= 214.382751666552 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 4395) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03500 22.01 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02800 17.61 36 2 3 8 m_XC_cal_potential 0.02400 15.09 2 3 4 11 betar_dot_Psi 0.02400 15.09 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.43 2 5 6 10 modified_gram_schmidt 0.01200 7.55 2 6 7 22 m_CD_softpart 0.00700 4.40 1 7 8 12 energy_eigen_values 0.00500 3.14 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 4395 )-th iteration 0.15900 / 952.285 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4396 109 2 4 ---- TOTAL ENERGY FOR 4396 -TH ITER= -78.604908180124 edel = -0.113647D-06 : SOLVER = SUBMAT + RMM3 KI= 30.049654089487 HA= 289.915256028970 XC= -23.852495634413 LO= -606.473829947015 NL= 17.373755616296 EW= 214.382751666552 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4397 109 2 5 ---- TOTAL ENERGY FOR 4397 -TH ITER= -78.604908270677 edel = -0.905534D-07 : SOLVER = SUBMAT + RMM3 KI= 30.049740929315 HA= 289.921268632005 XC= -23.852528601564 LO= -606.479949353798 NL= 17.373808456813 EW= 214.382751666552 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4398 109 2 6 ---- TOTAL ENERGY FOR 4398 -TH ITER= -78.604908274533 edel = -0.385602D-08 : SOLVER = SUBMAT + RMM3 KI= 30.049741165289 HA= 289.921219169132 XC= -23.852527680009 LO= -606.479901865310 NL= 17.373809269813 EW= 214.382751666552 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4399 109 2 7 ---- TOTAL ENERGY FOR 4399 -TH ITER= -78.604908275708 edel = -0.117497D-08 : SOLVER = SUBMAT + RMM3 KI= 30.049745118525 HA= 289.921511656337 XC= -23.852528541568 LO= -606.480203278615 NL= 17.373815103061 EW= 214.382751666552 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1175D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.780418610462D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 4399 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 2 8.435085 5.380245 10.648992 -0.000083 0.000000 0.000776 0.000780 !forc 2 12 5.822419 1.793415 35.466745 0.000083 0.000000 -0.000776 0.000780 !forc 3 4 10.510001 1.793415 9.147224 -0.000145 0.000000 0.000756 0.000770 !forc 4 14 3.747502 5.380245 36.968513 0.000145 0.000000 -0.000756 0.000770 !forc 5 1 4.317982 5.380245 12.076170 -0.000065 0.000000 0.000741 0.000744 !forc 6 11 9.939521 1.793415 34.039566 0.000065 0.000000 -0.000741 0.000744 !forc 7 13 10.424467 5.380245 36.791054 0.000084 0.000000 -0.000705 0.000710 !forc 8 3 3.833036 1.793415 9.324683 -0.000084 0.000000 0.000705 0.000710 !forc 9 5 0.084454 1.793415 6.865663 -0.000230 0.000000 0.000483 0.000535 !forc 10 15 -0.095167 5.380245 39.252668 0.000230 0.000000 -0.000483 0.000535 STRESS TENSOR KI 0.0042104715 0.0000000000 0.0000062906 0.0000000000 0.0042397976 -0.0000000000 0.0000062906 -0.0000000000 0.0042814407 STRESS TENSOR G1 -0.0004180681 -0.0000000000 -0.0000044544 -0.0000000000 -0.0004164490 -0.0000000000 -0.0000044544 -0.0000000000 -0.0004277221 STRESS TENSOR G2 0.0002963085 0.0000000000 0.0000029577 0.0000000000 0.0002962535 0.0000000000 0.0000029577 0.0000000000 0.0003020983 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014263180 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014263180 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014263180 STRESS TENSOR XC -0.0015480776 -0.0000000000 -0.0000014967 -0.0000000000 -0.0015465135 -0.0000000000 -0.0000014967 -0.0000000000 -0.0015519418 STRESS TENSOR LO -0.1240330231 -0.0000000000 0.0007569189 -0.0000000000 -0.1260039423 -0.0000000000 0.0007569189 -0.0000000000 0.1196614290 STRESS TENSOR HA 0.0598987019 0.0000000000 -0.0001992316 0.0000000000 0.0607206279 0.0000000000 -0.0001992316 0.0000000000 -0.0592016775 STRESS TENSOR NL 0.0051602894 0.0000000000 -0.0000529075 0.0000000000 0.0051656372 -0.0000000000 -0.0000529075 -0.0000000000 0.0051328448 STRESS TENSOR EW 0.0563074489 0.0000000000 -0.0005121931 0.0000000000 0.0574341255 0.0000000000 -0.0005121931 0.0000000000 -0.0683258982 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000041890 0.0000000000 -0.0000026194 0.0000000000 0.0000097324 0.0000000000 -0.0000026194 0.0000000000 -0.0000038030 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000041890 0.0000000000 -0.0000026194 0.0000000000 0.0000097324 0.0000000000 -0.0000026194 0.0000000000 -0.0000038030 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.31798210 5.38024547 12.07617027 0.3028261 0.7500000 0.2618689 !ion 2 8.43508455 5.38024547 10.64899216 0.5913535 0.7500000 0.2309391 !ion 3 3.83303571 1.79341516 9.32468297 0.2687934 0.2500000 0.2022055 !ion 4 10.51000089 1.79341516 9.14722384 0.7367513 0.2500000 0.1983839 !ion 5 0.08445439 1.79341516 6.86566301 0.0060308 0.2500000 0.1488709 !ion 6 7.01580918 1.79341516 6.20427439 0.4918100 0.2500000 0.1345571 !ion 7 0.00773540 5.38024547 4.20599142 0.0006106 0.7500000 0.0912000 !ion 8 7.15194500 5.38024547 3.61720893 0.5013090 0.7500000 0.0784614 !ion 9 3.38625621 5.38024547 1.30207304 0.2373498 0.7500000 0.0282467 !ion 10 10.90568765 5.38024547 1.30199475 0.7643556 0.7500000 0.0282746 !ion 11 9.93952097 1.79341516 34.03956647 0.6971739 0.2500000 0.7381311 !ion 12 5.82241852 1.79341516 35.46674459 0.4086465 0.2500000 0.7690609 !ion 13 10.42446736 5.38024547 36.79105378 0.7312066 0.7500000 0.7977945 !ion 14 3.74750218 5.38024547 36.96851291 0.2632487 0.7500000 0.8016161 !ion 15 -0.09516683 5.38024547 39.25266840 -0.0060308 0.7500000 0.8511291 !ion 16 7.24169389 5.38024547 39.91146236 0.5081900 0.7500000 0.8654429 !ion 17 -0.01844784 1.79341516 41.91234000 -0.0006106 0.2500000 0.9088000 !ion 18 7.10555807 1.79341516 42.49852782 0.4986910 0.2500000 0.9215386 !ion 19 10.87124686 1.79341516 44.81366371 0.7626502 0.2500000 0.9717533 !ion 20 3.35181542 1.79341516 44.81374200 0.2356444 0.2500000 0.9717254 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05402593 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.005117 0.015912 0.022857 0.070303 0.081645 0.098155 ik = 2 0.028971 0.041870 0.048504 0.098588 0.100128 0.129728 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.03600 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02600 36 3 4 11 betar_dot_Psi 0.02300 10 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01500 2 6 7 10 modified_gram_schmidt 0.01200 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00500 2 9 10 23 m_CD_hardpart 0.00100 1 10 11 28 m_Force_term_Elocal_and_Epc 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.302826 0.750000 0.261869 4.3180 5.3802 12.0762 1 1 1 !** 2 0.591353 0.750000 0.230939 8.4351 5.3802 10.6490 1 1 1 !** 3 0.268793 0.250000 0.202206 3.8330 1.7934 9.3247 1 1 1 !** 4 0.736751 0.250000 0.198384 10.5100 1.7934 9.1472 1 1 1 !** 5 0.006031 0.250000 0.148871 0.0845 1.7934 6.8657 1 1 1 !** 6 0.491810 0.250000 0.134557 7.0158 1.7934 6.2043 1 1 1 !** 7 0.000611 0.750000 0.091200 0.0077 5.3802 4.2060 1 1 1 !** 8 0.501309 0.750000 0.078461 7.1519 5.3802 3.6172 1 1 1 !** 9 0.237350 0.750000 0.028247 3.3863 5.3802 1.3021 1 1 1 !** 10 0.764356 0.750000 0.028275 10.9057 5.3802 1.3020 1 1 1 !** 11 0.697174 0.250000 0.738131 9.9395 1.7934 34.0396 1 1 1 !** 12 0.408647 0.250000 0.769061 5.8224 1.7934 35.4667 1 1 1 !** 13 0.731207 0.750000 0.797794 10.4245 5.3802 36.7911 1 1 1 !** 14 0.263249 0.750000 0.801616 3.7475 5.3802 36.9685 1 1 1 !** 15 -0.006031 0.750000 0.851129 -0.0952 5.3802 39.2527 1 1 1 !** 16 0.508190 0.750000 0.865443 7.2417 5.3802 39.9115 1 1 1 !** 17 -0.000611 0.250000 0.908800 -0.0184 1.7934 41.9123 1 1 1 !** 18 0.498691 0.250000 0.921539 7.1056 1.7934 42.4985 1 1 1 !** 19 0.762650 0.250000 0.971753 10.8712 1.7934 44.8137 1 1 1 !** 20 0.235644 0.250000 0.971725 3.3518 1.7934 44.8137 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2682155102 -0.0000000000 -0.0025946639 b_vector -0.0000000000 7.1736606285 -0.0000000000 c_vector -0.0107124398 0.0000000000 46.1183314132 -- stress tensor obtained from iteration_unit_cell 109 -- -0.0000041890 0.0000000000 -0.0000026194 0.0000000000 0.0000097324 0.0000000000 -0.0000026194 0.0000000000 -0.0000038030 -- current cps and pos -- 4.3179820995 5.3802454714 12.0761702746 0.3028260508 0.7500000000 0.2618688846 8.4350845479 5.3802454714 10.6489921568 0.5913534501 0.7500000000 0.2309391124 3.8330357057 1.7934151571 9.3246829656 0.2687933762 0.2500000000 0.2022055029 10.5100008947 1.7934151571 9.1472238378 0.7367512821 0.2500000000 0.1983839220 0.0844543948 1.7934151571 6.8656630142 0.0060308288 0.2500000000 0.1488709251 7.0158091791 1.7934151571 6.2042743940 0.4918099681 0.2500000000 0.1345571335 0.0077353984 5.3802454714 4.2059914157 0.0006106141 0.7500000000 0.0912000255 7.1519449978 5.3802454714 3.6172089342 0.5013090464 0.7500000000 0.0784614177 3.3862562091 5.3802454714 1.3020730407 0.2373498492 0.7500000000 0.0282466612 10.9056876479 5.3802454714 1.3019947480 0.7643556078 0.7500000000 0.0282746135 9.9395209708 1.7934151571 34.0395664747 0.6971739492 0.2500000000 0.7381311154 5.8224185225 1.7934151571 35.4667445925 0.4086465499 0.2500000000 0.7690608876 10.4244673646 5.3802454714 36.7910537837 0.7312066238 0.7500000000 0.7977944971 3.7475021756 5.3802454714 36.9685129115 0.2632487179 0.7500000000 0.8016160780 -0.0951668346 5.3802454714 39.2526683990 -0.0060308288 0.7500000000 0.8511290749 7.2416938913 5.3802454714 39.9114623554 0.5081900319 0.7500000000 0.8654428665 -0.0184478382 1.7934151571 41.9123399974 -0.0006106141 0.2500000000 0.9087999745 7.1055580726 1.7934151571 42.4985278151 0.4986909536 0.2500000000 0.9215385823 10.8712468613 1.7934151571 44.8136637086 0.7626501508 0.2500000000 0.9717533388 3.3518154225 1.7934151571 44.8137420013 0.2356443922 0.2500000000 0.9717253865 -- max. stress : 0.0000097324 -- -- force acting on the unit cell -- a_vector -0.0000597620 -0.0000000000 -0.0000373638 b_vector 0.0000000000 0.0000698169 0.0000000000 c_vector -0.0001207558 0.0000000000 -0.0001753578 !** WARNING dx dot dg is negative for history 3 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0047063623 -0.0000000000 -0.0037531537 b_vector 0.0000000000 0.0077220417 -0.0000000000 c_vector -0.0121332384 -0.0000000000 -0.0175056814 max: 0.0175056814 -- new lattice -- a_vector 14.2635091479 -0.0000000000 -0.0063478176 b_vector -0.0000000000 7.1813826701 -0.0000000000 c_vector -0.0228456782 0.0000000000 46.1008257318 -- new cps and pos -- 4.3133795728 5.3860370026 12.0704495287 0.3028260508 0.7500000000 0.2618688846 8.4294993850 5.3860370026 10.6427299699 0.5913534501 0.7500000000 0.2309391124 3.8293172592 1.7953456675 9.3201343977 0.2687933762 0.2500000000 0.2022055029 10.5041264369 1.7953456675 9.1409858512 0.7367512821 0.2500000000 0.1983839220 0.0826197251 1.7953456675 6.8630342926 0.0060308288 0.2500000000 0.1488709251 7.0118619294 1.7953456675 6.2000730412 0.4918099681 0.2500000000 0.1345571335 0.0066259729 5.3860370026 4.2043926054 0.0006106141 0.7500000000 0.0912000255 7.1486336647 5.3860370026 3.6139539237 0.5013090464 0.7500000000 0.0784614177 3.3847964312 5.3860370026 1.3006877532 0.2373498492 0.7500000000 0.0282466612 10.9017472508 5.3860370026 1.2986310376 0.7643556078 0.7500000000 0.0282746135 9.9272838969 1.7953456675 34.0240283855 0.6971739492 0.2500000000 0.7381311154 5.8111640847 1.7953456675 35.4517479443 0.4086465499 0.2500000000 0.7690608876 10.4113462105 5.3860370026 36.7743435165 0.7312066238 0.7500000000 0.7977944971 3.7365370328 5.3860370026 36.9534920630 0.2632487179 0.7500000000 0.8016160780 -0.1054654033 5.3860370026 39.2377914392 -0.0060308288 0.7500000000 0.8511290749 7.2288015403 5.3860370026 39.8944048730 0.5081900319 0.7500000000 0.8654428665 -0.0294716511 1.7953456675 41.8964331264 -0.0006106141 0.2500000000 0.9087999745 7.0920298050 1.7953456675 42.4805239905 0.4986909536 0.2500000000 0.9215385823 10.8558670385 1.7953456675 44.7937901610 0.7626501508 0.2500000000 0.9717533388 3.3389162189 1.7953456675 44.7958468766 0.2356443922 0.2500000000 0.9717253865 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4405 0.0000 0.0001 14.2635 -0.0000 -0.0228 0.0000 0.8749 0.0000 -0.0000 7.1814 0.0000 0.0002 -0.0000 0.1363 -0.0063 -0.0000 46.1008 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.26351 a2= 7.18138 a3= 46.10083 a.u. a = 90.00000 b = 90.05389 g = 90.00000 deg. axis angle 19.08590 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4405 0.0000 0.0001 14.2635 -0.0000 -0.0228 0.0000 0.8749 0.0000 -0.0000 7.1814 0.0000 0.0002 -0.0000 0.1363 -0.0063 -0.0000 46.1008 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.313379573 5.386037003 12.070449529 0.000000000 2 8.429499385 5.386037003 10.642729970 0.000000000 3 3.829317259 1.795345668 9.320134398 0.000000000 4 10.504126437 1.795345668 9.140985851 0.000000000 5 0.082619725 1.795345668 6.863034293 0.000000000 6 7.011861929 1.795345668 6.200073041 0.000000000 7 0.006625973 5.386037003 4.204392605 0.000000000 8 7.148633665 5.386037003 3.613953924 0.000000000 9 3.384796431 5.386037003 1.300687753 0.000000000 10 10.901747251 5.386037003 1.298631038 0.000000000 11 9.927283897 1.795345668 34.024028386 0.000000000 12 5.811164085 1.795345668 35.451747944 0.000000000 13 10.411346211 5.386037003 36.774343517 0.000000000 14 3.736537033 5.386037003 36.953492063 0.000000000 15 -0.105465403 5.386037003 39.237791439 0.000000000 16 7.228801540 5.386037003 39.894404873 0.000000000 17 -0.029471651 1.795345668 41.896433126 0.000000000 18 7.092029805 1.795345668 42.480523990 0.000000000 19 10.855867038 1.795345668 44.793790161 0.000000000 20 3.338916219 1.795345668 44.795846877 0.000000000 === Symmetrized internal coordinates === 1 0.302826051 0.750000000 0.261868885 2 0.591353450 0.750000000 0.230939112 3 0.268793376 0.250000000 0.202205503 4 0.736751282 0.250000000 0.198383922 5 0.006030829 0.250000000 0.148870925 6 0.491809968 0.250000000 0.134557133 7 0.000610614 0.750000000 0.091200025 8 0.501309046 0.750000000 0.078461418 9 0.237349849 0.750000000 0.028246661 10 0.764355608 0.750000000 0.028274613 11 0.697173949 0.250000000 0.738131115 12 0.408646550 0.250000000 0.769060888 13 0.731206624 0.750000000 0.797794497 14 0.263248718 0.750000000 0.801616078 15 -0.006030829 0.750000000 0.851129075 16 0.508190032 0.750000000 0.865442867 17 -0.000610614 0.250000000 0.908799975 18 0.498690954 0.250000000 0.921538582 19 0.762650151 0.250000000 0.971753339 20 0.235644392 0.250000000 0.971725387 === Lattice parameters === a ,b ,c = 14.26351056 7.18138267 46.10083139 Bohr alpha,beta,gamma = 90.00000000 90.05389229 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 3.5907 0.0000 1.0000 0.0000 0.5000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 3.5907 -0.0000 -1.0000 -0.0000 0.5000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 59 KNXP,KNYP,KNZP = 19 10 59 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 59 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5105 40849 40849 !pwBS kgp_reduced = 40849 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40849 !kgp = 40849 !kgp_reduced = 40849 !|| ista_kngp, iend_kngp = 1, 2043, mp_kngp = 2043, kngp = 40849 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 795 n_rGpv = 19 10 59 mmdim = 38 20 118 !pwBS: g_list size = 38 20 118 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 117267520 126581312 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 62420096 62420608 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1101 -0.3281 0.0681 -0.2500 -0.3750 0.5000 0.5000 2 -0.1101 -0.1094 0.0681 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5129 5129 6417 !# JJT(=sum(iba)) = 10205 MEAN GRV = 3.99990038 !# pwbs kg_gamma = 0 ! iba( 1) = 5076, nbase( 5076, 1) = 6417 ! iba( 2) = 5129, nbase( 5129, 2) = 5763 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2043, mp_kgpm = 2043, kgpm = 40849 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5076 <> !|| ik = 2 iba( 2) = 5129 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002021932790 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2021932790D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40849 newldg = 13537 Ewald sum = 0.214055199128D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.91500 1 1 2 8 m_XC_cal_potential 0.08900 4 2 3 15 m_ES_Vnonlocal_W 0.03600 8 3 4 13 m_ES_WF_in_Rspace(1) 0.03000 42 4 5 11 betar_dot_Psi 0.02700 12 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 10 modified_gram_schmidt 0.01500 4 8 9 16 evolve_WFs_in_subspace 0.01500 2 9 10 4 m_PP_local_part 0.01300 1 10 11 12 energy_eigen_values 0.01000 4 11 12 22 m_CD_softpart 0.00700 1 12 13 23 m_CD_hardpart 0.00100 1 13 14 28 m_Force_term_Elocal_and_Epc 0.00100 1 14 15 30 m_CD_wd_chgq 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 4400 110 1 1 ---- TOTAL ENERGY FOR 4400 -TH ITER= -49.230461175397 edel = 0.293744D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.383188263287 HA= 223.779481837195 XC= -22.010950702019 LO= -534.442531544684 NL= 18.005151842838 EW= 214.055199127986 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1456, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 4400) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06400 24.71 6 1 2 17 decide_correction_vector 0.05400 20.85 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.22 54 3 4 20 prepare_Hloc_phi 0.04000 15.44 6 4 5 15 m_ES_Vnonlocal_W 0.03400 13.13 8 5 6 8 m_XC_cal_potential 0.02300 8.88 2 6 7 11 betar_dot_Psi 0.02200 8.49 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.79 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.63 6 9 10 22 m_CD_softpart 0.00800 3.09 1 10 Total cputime of ( 4400 )-th iteration 0.25900 / 954.308 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4401 110 1 2 ---- TOTAL ENERGY FOR 4401 -TH ITER= -75.855969328288 edel = -0.266255D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.659563577704 HA= 312.597985356740 XC= -24.245563676124 LO= -631.631285174633 NL= 20.708131460039 EW= 214.055199127986 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 183, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4402 110 1 3 ---- TOTAL ENERGY FOR 4402 -TH ITER= -77.830295008515 edel = -0.197433D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.624523075901 HA= 305.777354314578 XC= -24.374273599075 LO= -624.537930432805 NL= 19.624832504900 EW= 214.055199127986 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4403 110 1 4 ---- TOTAL ENERGY FOR 4403 -TH ITER= -78.232320561428 edel = -0.402026D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.190773813174 HA= 302.964280246441 XC= -24.269847325612 LO= -621.070345726018 NL= 18.897619302601 EW= 214.055199127986 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4404 110 1 5 ---- TOTAL ENERGY FOR 4404 -TH ITER= -78.437818719805 edel = -0.205498D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.318641254008 HA= 299.857290611555 XC= -23.956818685833 LO= -616.339185418270 NL= 17.627054390748 EW= 214.055199127986 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4405 110 1 6 ---- TOTAL ENERGY FOR 4405 -TH ITER= -78.462871556709 edel = -0.250528D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.320932748688 HA= 299.294846813182 XC= -23.955334619559 LO= -615.771467494091 NL= 17.592951867086 EW= 214.055199127986 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4406 110 1 7 ---- TOTAL ENERGY FOR 4406 -TH ITER= -78.525396784694 edel = -0.625252D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.317187161421 HA= 296.914948136472 XC= -23.955103686704 LO= -613.360931888280 NL= 17.503304364411 EW= 214.055199127986 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4407 110 1 8 ---- TOTAL ENERGY FOR 4407 -TH ITER= -78.542012815402 edel = -0.166160D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.254673401209 HA= 296.147729168960 XC= -23.932109207214 LO= -612.509993441563 NL= 17.442488135221 EW= 214.055199127986 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 301, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4408 110 1 9 ---- TOTAL ENERGY FOR 4408 -TH ITER= -78.580847773367 edel = -0.388350D-01 : SOLVER = SUBMAT + RMM3 KI= 30.165947750838 HA= 293.516798793340 XC= -23.897653624861 LO= -609.834720350359 NL= 17.413580529689 EW= 214.055199127986 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1116, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 4408) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03600 22.64 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02600 16.35 36 2 3 11 betar_dot_Psi 0.02500 15.72 10 3 4 8 m_XC_cal_potential 0.02400 15.09 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.81 2 5 6 10 modified_gram_schmidt 0.01100 6.92 2 6 7 22 m_CD_softpart 0.00700 4.40 1 7 8 12 energy_eigen_values 0.00500 3.14 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 4408 )-th iteration 0.15900 / 956.287 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4409 110 1 10 ---- TOTAL ENERGY FOR 4409 -TH ITER= -78.590690832346 edel = -0.984306D-02 : SOLVER = SUBMAT + RMM3 KI= 30.124051980994 HA= 292.342482562496 XC= -23.882419529611 LO= -608.628191535048 NL= 17.398186560837 EW= 214.055199127986 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 246, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4410 110 1 11 ---- TOTAL ENERGY FOR 4410 -TH ITER= -78.592126008153 edel = -0.143518D-02 : SOLVER = SUBMAT + RMM3 KI= 30.136280718345 HA= 292.519529941500 XC= -23.886824623048 LO= -608.824337472681 NL= 17.408026299744 EW= 214.055199127986 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2675, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4411 110 1 12 ---- TOTAL ENERGY FOR 4411 -TH ITER= -78.595544102187 edel = -0.341809D-02 : SOLVER = SUBMAT + RMM3 KI= 30.137062088491 HA= 291.723941089694 XC= -23.886487507008 LO= -608.040292256189 NL= 17.415033354838 EW= 214.055199127986 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3801, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4412 110 1 13 ---- TOTAL ENERGY FOR 4412 -TH ITER= -78.603180864081 edel = -0.763676D-02 : SOLVER = SUBMAT + RMM3 KI= 30.094133569390 HA= 290.387840296220 XC= -23.869286489491 LO= -606.669573692310 NL= 17.398506324124 EW= 214.055199127986 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4452, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4413 110 1 14 ---- TOTAL ENERGY FOR 4413 -TH ITER= -78.604154624800 edel = -0.973761D-03 : SOLVER = SUBMAT + RMM3 KI= 30.062388867450 HA= 289.504828306875 XC= -23.856134604087 LO= -605.752771327794 NL= 17.382335004770 EW= 214.055199127986 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3472, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4414 110 1 15 ---- TOTAL ENERGY FOR 4414 -TH ITER= -78.604812740992 edel = -0.658116D-03 : SOLVER = SUBMAT + RMM3 KI= 30.053934566782 HA= 289.697101396631 XC= -23.853315562006 LO= -605.928458773489 NL= 17.370726503103 EW= 214.055199127986 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2955, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4415 110 1 16 ---- TOTAL ENERGY FOR 4415 -TH ITER= -78.604888603516 edel = -0.758625D-04 : SOLVER = SUBMAT + RMM3 KI= 30.045991905332 HA= 289.633692595643 XC= -23.850535977222 LO= -605.858399824821 NL= 17.369163569567 EW= 214.055199127986 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4416 110 1 17 ---- TOTAL ENERGY FOR 4416 -TH ITER= -78.604900163642 edel = -0.115601D-04 : SOLVER = SUBMAT + RMM3 KI= 30.051803461323 HA= 289.821727189020 XC= -23.853382852699 LO= -606.054678425448 NL= 17.374431336176 EW= 214.055199127986 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4417 110 1 18 ---- TOTAL ENERGY FOR 4417 -TH ITER= -78.604933104620 edel = -0.329410D-04 : SOLVER = SUBMAT + RMM3 KI= 30.048879045738 HA= 289.777804752603 XC= -23.852242833035 LO= -606.007784438506 NL= 17.373211240595 EW= 214.055199127986 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4418 110 1 19 ---- TOTAL ENERGY FOR 4418 -TH ITER= -78.604985040452 edel = -0.519358D-04 : SOLVER = SUBMAT + RMM3 KI= 30.046851340102 HA= 289.707055450266 XC= -23.851277738676 LO= -605.935847829175 NL= 17.373034609046 EW= 214.055199127986 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4419 110 1 20 ---- TOTAL ENERGY FOR 4419 -TH ITER= -78.605008402440 edel = -0.233620D-04 : SOLVER = SUBMAT + RMM3 KI= 30.044486264541 HA= 289.607701249470 XC= -23.850290167091 LO= -605.833958937565 NL= 17.371854060220 EW= 214.055199127986 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4420 110 1 21 ---- TOTAL ENERGY FOR 4420 -TH ITER= -78.605010271607 edel = -0.186917D-05 : SOLVER = SUBMAT + RMM3 KI= 30.044324619170 HA= 289.576974624150 XC= -23.850235240476 LO= -605.803257017914 NL= 17.371983615478 EW= 214.055199127986 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4421 110 1 22 ---- TOTAL ENERGY FOR 4421 -TH ITER= -78.605010063589 edel = 0.208018D-06 : SOLVER = SUBMAT + RMM3 KI= 30.043980045722 HA= 289.565052699751 XC= -23.850080774471 LO= -605.790995888054 NL= 17.371834725477 EW= 214.055199127986 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4422 110 1 23 ---- TOTAL ENERGY FOR 4422 -TH ITER= -78.605010861292 edel = -0.797703D-06 : SOLVER = SUBMAT + RMM3 KI= 30.044127334577 HA= 289.570224955266 XC= -23.850147728277 LO= -605.796389819987 NL= 17.371975269142 EW= 214.055199127986 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4423 110 1 24 ---- TOTAL ENERGY FOR 4423 -TH ITER= -78.605011696531 edel = -0.835239D-06 : SOLVER = SUBMAT + RMM3 KI= 30.044375262381 HA= 289.580908484597 XC= -23.850247009264 LO= -605.807378327814 NL= 17.372130765583 EW= 214.055199127986 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4424 110 1 25 ---- TOTAL ENERGY FOR 4424 -TH ITER= -78.605011919622 edel = -0.223091D-06 : SOLVER = SUBMAT + RMM3 KI= 30.044635899801 HA= 289.597632133493 XC= -23.850350133333 LO= -605.824374759813 NL= 17.372245812243 EW= 214.055199127986 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4425 110 1 26 ---- TOTAL ENERGY FOR 4425 -TH ITER= -78.605012030257 edel = -0.110635D-06 : SOLVER = SUBMAT + RMM3 KI= 30.044512586376 HA= 289.594810038214 XC= -23.850300115579 LO= -605.821398576836 NL= 17.372164909582 EW= 214.055199127986 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4426 110 1 27 ---- TOTAL ENERGY FOR 4426 -TH ITER= -78.605012073784 edel = -0.435265D-07 : SOLVER = SUBMAT + RMM3 KI= 30.044458580431 HA= 289.592653081268 XC= -23.850278998697 LO= -605.819175559970 NL= 17.372131695199 EW= 214.055199127986 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4427 110 1 28 ---- TOTAL ENERGY FOR 4427 -TH ITER= -78.605012045590 edel = 0.281933D-07 : SOLVER = SUBMAT + RMM3 KI= 30.044528013192 HA= 289.595586006061 XC= -23.850305933333 LO= -605.822181049679 NL= 17.372161790183 EW= 214.055199127986 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4428 110 1 29 ---- TOTAL ENERGY FOR 4428 -TH ITER= -78.605012103518 edel = -0.579274D-07 : SOLVER = SUBMAT + RMM3 KI= 30.044471273610 HA= 289.591808596601 XC= -23.850282445853 LO= -605.818359961047 NL= 17.372151305186 EW= 214.055199127986 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4429 110 1 30 ---- TOTAL ENERGY FOR 4429 -TH ITER= -78.605012108921 edel = -0.540300D-08 : SOLVER = SUBMAT + RMM3 KI= 30.044441864719 HA= 289.590644884904 XC= -23.850270978064 LO= -605.817167091427 NL= 17.372140082962 EW= 214.055199127986 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4430 110 1 31 ---- TOTAL ENERGY FOR 4430 -TH ITER= -78.605012113488 edel = -0.456706D-08 : SOLVER = SUBMAT + RMM3 KI= 30.044431849579 HA= 289.590516980051 XC= -23.850267283525 LO= -605.817029232819 NL= 17.372136445241 EW= 214.055199127986 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4431 110 1 32 ---- TOTAL ENERGY FOR 4431 -TH ITER= -78.605012116403 edel = -0.291544D-08 : SOLVER = SUBMAT + RMM3 KI= 30.044436577819 HA= 289.591273481694 XC= -23.850270134558 LO= -605.817788481417 NL= 17.372137312073 EW= 214.055199127986 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4432 110 1 33 ---- TOTAL ENERGY FOR 4432 -TH ITER= -78.605012116980 edel = -0.577245D-09 : SOLVER = SUBMAT + RMM3 KI= 30.044422494464 HA= 289.591046161794 XC= -23.850264860886 LO= -605.817542144292 NL= 17.372127103954 EW= 214.055199127986 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.5772D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.100500249932D-02 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 4432 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 4 10.504126 1.795346 9.140986 -0.000252 0.000000 0.000973 0.001005 !forc 2 14 3.736537 5.386037 36.953492 0.000252 0.000000 -0.000973 0.001005 !forc 3 13 10.411346 5.386037 36.774344 0.000001 0.000000 -0.000900 0.000900 !forc 4 3 3.829317 1.795346 9.320134 -0.000001 0.000000 0.000900 0.000900 !forc 5 2 8.429499 5.386037 10.642730 0.000152 0.000000 0.000742 0.000757 !forc 6 12 5.811164 1.795346 35.451748 -0.000152 0.000000 -0.000742 0.000757 !forc 7 11 9.927284 1.795346 34.024028 0.000059 0.000000 -0.000658 0.000661 !forc 8 1 4.313380 5.386037 12.070450 -0.000059 0.000000 0.000658 0.000661 !forc 9 8 7.148634 5.386037 3.613954 0.000030 0.000000 0.000598 0.000599 !forc 10 18 7.092030 1.795346 42.480524 -0.000030 0.000000 -0.000598 0.000599 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 40849 newldg = 13537 Ewald sum = 0.213872590739D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 4432) >> no id subroutine name time(sec) r(%) count no(2) 1 8 m_XC_cal_potential 0.03500 16.99 3 1 2 13 m_ES_WF_in_Rspace(1) 0.03400 16.50 42 2 3 15 m_ES_Vnonlocal_W 0.03300 16.02 8 3 4 11 betar_dot_Psi 0.02800 13.59 12 4 5 16 evolve_WFs_in_subspace 0.01600 7.77 2 5 6 26 m_Force_term_drv_of_flmt 0.01600 7.77 1 6 7 10 modified_gram_schmidt 0.01500 7.28 4 7 8 12 energy_eigen_values 0.01100 5.34 4 8 9 22 m_CD_softpart 0.00700 3.40 1 9 10 25 m_CD_mix_pulay 0.00200 0.97 1 10 Total cputime of ( 4432 )-th iteration 0.20600 / 960.165 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4433 110 2 1 ---- TOTAL ENERGY FOR 4433 -TH ITER= -78.605035928575 edel = -0.238116D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.041715146228 HA= 289.405140453870 XC= -23.849129038693 LO= -605.446617247976 NL= 17.371264019455 EW= 213.872590738540 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 4433) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06400 24.62 6 1 2 17 decide_correction_vector 0.05500 21.15 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.15 54 3 4 20 prepare_Hloc_phi 0.03800 14.62 6 4 5 15 m_ES_Vnonlocal_W 0.03400 13.08 8 5 6 11 betar_dot_Psi 0.02400 9.23 10 6 7 8 m_XC_cal_potential 0.02300 8.85 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.77 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.23 6 9 10 22 m_CD_softpart 0.00800 3.08 1 10 Total cputime of ( 4433 )-th iteration 0.26000 / 960.425 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4434 110 2 2 ---- TOTAL ENERGY FOR 4434 -TH ITER= -78.605035963666 edel = -0.350912D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.041639634452 HA= 289.398281923754 XC= -23.849105421303 LO= -605.439782323430 NL= 17.371339484320 EW= 213.872590738540 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4435 110 2 3 ---- TOTAL ENERGY FOR 4435 -TH ITER= -78.605036093511 edel = -0.129844D-06 : SOLVER = SUBMAT + RMM3 KI= 30.041693541463 HA= 289.401112236740 XC= -23.849129438469 LO= -605.442684208841 NL= 17.371381037056 EW= 213.872590738540 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 4435) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03500 22.15 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02700 17.09 36 2 3 8 m_XC_cal_potential 0.02400 15.19 2 3 4 11 betar_dot_Psi 0.02400 15.19 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.49 2 5 6 10 modified_gram_schmidt 0.01200 7.59 2 6 7 22 m_CD_softpart 0.00700 4.43 1 7 8 12 energy_eigen_values 0.00400 2.53 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 4435 )-th iteration 0.15800 / 960.843 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4436 110 2 4 ---- TOTAL ENERGY FOR 4436 -TH ITER= -78.605036179024 edel = -0.855135D-07 : SOLVER = SUBMAT + RMM3 KI= 30.041736853938 HA= 289.403920556599 XC= -23.849144807623 LO= -605.445539409941 NL= 17.371399889463 EW= 213.872590738540 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4437 110 2 5 ---- TOTAL ENERGY FOR 4437 -TH ITER= -78.605036244994 edel = -0.659697D-07 : SOLVER = SUBMAT + RMM3 KI= 30.041810245085 HA= 289.409359898506 XC= -23.849172954053 LO= -605.451071253958 NL= 17.371447080886 EW= 213.872590738540 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4438 110 2 6 ---- TOTAL ENERGY FOR 4438 -TH ITER= -78.605036247538 edel = -0.254362D-08 : SOLVER = SUBMAT + RMM3 KI= 30.041808111693 HA= 289.409306150872 XC= -23.849171107246 LO= -605.451018274473 NL= 17.371448133075 EW= 213.872590738540 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4439 110 2 7 ---- TOTAL ENERGY FOR 4439 -TH ITER= -78.605036248058 edel = -0.520657D-09 : SOLVER = SUBMAT + RMM3 KI= 30.041812261613 HA= 289.409502481567 XC= -23.849172099364 LO= -605.451223034132 NL= 17.371453403718 EW= 213.872590738540 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.5207D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.792681278023D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 4439 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 2 8.430033 5.386037 10.645326 -0.000000 0.000000 0.000793 0.000793 !forc 2 12 5.810631 1.795346 35.449152 0.000000 0.000000 -0.000793 0.000793 !forc 3 4 10.503243 1.795346 9.144391 -0.000140 0.000000 0.000755 0.000768 !forc 4 14 3.737420 5.386037 36.950087 0.000140 0.000000 -0.000755 0.000768 !forc 5 1 4.313175 5.386037 12.072752 -0.000001 0.000000 0.000672 0.000672 !forc 6 11 9.927489 1.795346 34.021726 0.000001 0.000000 -0.000672 0.000672 !forc 7 13 10.411349 5.386037 36.771192 0.000092 0.000000 -0.000649 0.000656 !forc 8 3 3.829314 1.795346 9.323286 -0.000092 0.000000 0.000649 0.000656 !forc 9 5 0.081468 1.795346 6.863905 -0.000224 0.000000 0.000494 0.000542 !forc 10 15 -0.104313 5.386037 39.236920 0.000224 0.000000 -0.000494 0.000542 STRESS TENSOR KI 0.0042094081 0.0000000000 0.0000069351 0.0000000000 0.0042347668 -0.0000000000 0.0000069351 -0.0000000000 0.0042795145 STRESS TENSOR G1 -0.0004179849 -0.0000000000 -0.0000044601 -0.0000000000 -0.0004163592 -0.0000000000 -0.0000044601 -0.0000000000 -0.0004276898 STRESS TENSOR G2 0.0002962288 0.0000000000 0.0000029607 0.0000000000 0.0002961704 0.0000000000 0.0000029607 0.0000000000 0.0003020553 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014255343 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014255343 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014255343 STRESS TENSOR XC -0.0015472905 -0.0000000000 -0.0000014994 -0.0000000000 -0.0015457231 -0.0000000000 -0.0000014994 -0.0000000000 -0.0015511688 STRESS TENSOR LO -0.1237757275 -0.0000000000 0.0008184464 -0.0000000000 -0.1257347049 -0.0000000000 0.0008184464 -0.0000000000 0.1194007284 STRESS TENSOR HA 0.0597709073 0.0000000000 -0.0002297660 0.0000000000 0.0605882569 0.0000000000 -0.0002297660 0.0000000000 -0.0590721460 STRESS TENSOR NL 0.0051577748 0.0000000000 -0.0000526902 0.0000000000 0.0051628230 -0.0000000000 -0.0000526902 -0.0000000000 0.0051299777 STRESS TENSOR EW 0.0561810854 0.0000000000 -0.0005433712 0.0000000000 0.0573010624 0.0000000000 -0.0005433712 0.0000000000 -0.0681911313 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000038424 0.0000000000 -0.0000019453 0.0000000000 0.0000064811 0.0000000000 -0.0000019453 0.0000000000 -0.0000042254 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000038424 0.0000000000 -0.0000019453 0.0000000000 0.0000064811 0.0000000000 -0.0000019453 0.0000000000 -0.0000042254 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.31317482 5.38603700 12.07275233 0.3028118 0.7500000 0.2619188 !ion 2 8.43003274 5.38603700 10.64532555 0.5913909 0.7500000 0.2309954 !ion 3 3.82931433 1.79534567 9.32328611 0.2687933 0.2500000 0.2022739 !ion 4 10.50324314 1.79534567 9.14439065 0.7366895 0.2500000 0.1984578 !ion 5 0.08146758 1.79534567 6.86390535 0.0059501 0.2500000 0.1488898 !ion 6 7.01115152 1.79534567 6.20054631 0.4917602 0.2500000 0.1345674 !ion 7 0.00706073 5.38603700 4.20641242 0.0006412 0.7500000 0.0912438 !ion 8 7.14873786 5.38603700 3.61604737 0.5013164 0.7500000 0.0785068 !ion 9 3.38402587 5.38603700 1.29998490 0.2372958 0.7500000 0.0282314 !ion 10 10.90137971 5.38603700 1.29802632 0.7643298 0.7500000 0.0282615 !ion 11 9.92748865 1.79534567 34.02172558 0.6971882 0.2500000 0.7380812 !ion 12 5.81063073 1.79534567 35.44915236 0.4086091 0.2500000 0.7690046 !ion 13 10.41134914 5.38603700 36.77119181 0.7312067 0.7500000 0.7977261 !ion 14 3.73742033 5.38603700 36.95008726 0.2633105 0.7500000 0.8015422 !ion 15 -0.10431326 5.38603700 39.23692039 -0.0059501 0.7500000 0.8511102 !ion 16 7.22951195 5.38603700 39.89393160 0.5082398 0.7500000 0.8654326 !ion 17 -0.02990641 1.79534567 41.89441332 -0.0006412 0.2500000 0.9087562 !ion 18 7.09192561 1.79534567 42.47843055 0.4986836 0.2500000 0.9214932 !ion 19 10.85663760 1.79534567 44.79449301 0.7627042 0.2500000 0.9717686 !ion 20 3.33928376 1.79534567 44.79645159 0.2356702 0.2500000 0.9717385 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05302581 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.005133 0.015841 0.022812 0.070298 0.081658 0.098110 ik = 2 0.028970 0.041796 0.048433 0.098393 0.099894 0.129557 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07800 3 1 2 15 m_ES_Vnonlocal_W 0.03300 8 2 3 13 m_ES_WF_in_Rspace(1) 0.03000 36 3 4 11 betar_dot_Psi 0.02300 10 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01500 2 6 7 10 modified_gram_schmidt 0.01100 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00600 2 9 10 28 m_Force_term_Elocal_and_Epc 0.00100 1 10 11 30 m_CD_wd_chgq 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.302812 0.750000 0.261919 4.3132 5.3860 12.0728 1 1 1 !** 2 0.591391 0.750000 0.230995 8.4300 5.3860 10.6453 1 1 1 !** 3 0.268793 0.250000 0.202274 3.8293 1.7953 9.3233 1 1 1 !** 4 0.736689 0.250000 0.198458 10.5032 1.7953 9.1444 1 1 1 !** 5 0.005950 0.250000 0.148890 0.0815 1.7953 6.8639 1 1 1 !** 6 0.491760 0.250000 0.134567 7.0112 1.7953 6.2005 1 1 1 !** 7 0.000641 0.750000 0.091244 0.0071 5.3860 4.2064 1 1 1 !** 8 0.501316 0.750000 0.078507 7.1487 5.3860 3.6160 1 1 1 !** 9 0.237296 0.750000 0.028231 3.3840 5.3860 1.3000 1 1 1 !** 10 0.764330 0.750000 0.028261 10.9014 5.3860 1.2980 1 1 1 !** 11 0.697188 0.250000 0.738081 9.9275 1.7953 34.0217 1 1 1 !** 12 0.408609 0.250000 0.769005 5.8106 1.7953 35.4492 1 1 1 !** 13 0.731207 0.750000 0.797726 10.4113 5.3860 36.7712 1 1 1 !** 14 0.263311 0.750000 0.801542 3.7374 5.3860 36.9501 1 1 1 !** 15 -0.005950 0.750000 0.851110 -0.1043 5.3860 39.2369 1 1 1 !** 16 0.508240 0.750000 0.865433 7.2295 5.3860 39.8939 1 1 1 !** 17 -0.000641 0.250000 0.908756 -0.0299 1.7953 41.8944 1 1 1 !** 18 0.498684 0.250000 0.921493 7.0919 1.7953 42.4784 1 1 1 !** 19 0.762704 0.250000 0.971769 10.8566 1.7953 44.7945 1 1 1 !** 20 0.235670 0.250000 0.971739 3.3393 1.7953 44.7965 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2635091479 -0.0000000000 -0.0063478176 b_vector -0.0000000000 7.1813826701 -0.0000000000 c_vector -0.0228456782 0.0000000000 46.1008257318 -- stress tensor obtained from iteration_unit_cell 110 -- -0.0000038424 0.0000000000 -0.0000019453 0.0000000000 0.0000064811 0.0000000000 -0.0000019453 0.0000000000 -0.0000042254 -- current cps and pos -- 4.3131748219 5.3860370026 12.0727523347 0.3028117759 0.7500000000 0.2619188341 8.4300327390 5.3860370026 10.6453255533 0.5913909332 0.7500000000 0.2309954198 3.8293143285 1.7953456675 9.3232861073 0.2687932803 0.2500000000 0.2022738684 10.5032431387 1.7953456675 9.1443906496 0.7366894733 0.2500000000 0.1984577689 0.0814675775 1.7953456675 6.8639053461 0.0059500832 0.2500000000 0.1488898085 7.0111515236 1.7953456675 6.2005463146 0.4917601787 0.2500000000 0.1345673927 0.0070607308 5.3860370026 4.2064124151 0.0006411647 0.7500000000 0.0912438426 7.1487378612 5.3860370026 3.6160473672 0.5013164242 0.7500000000 0.0785068288 3.3840258665 5.3860370026 1.2999849019 0.2372958013 0.7500000000 0.0282314078 10.9013797061 5.3860370026 1.2980263217 0.7643298186 0.7500000000 0.0282614927 9.9274886478 1.7953456675 34.0217255795 0.6971882241 0.2500000000 0.7380811659 5.8106307307 1.7953456675 35.4491523609 0.4086090668 0.2500000000 0.7690045802 10.4113491412 5.3860370026 36.7711918069 0.7312067197 0.7500000000 0.7977261316 3.7374203310 5.3860370026 36.9500872646 0.2633105267 0.7500000000 0.8015422311 -0.1043132558 5.3860370026 39.2369203857 -0.0059500832 0.7500000000 0.8511101915 7.2295119461 5.3860370026 39.8939315996 0.5082398213 0.7500000000 0.8654326073 -0.0299064090 1.7953456675 41.8944133167 -0.0006411647 0.2500000000 0.9087561574 7.0919256085 1.7953456675 42.4784305470 0.4986835758 0.2500000000 0.9214931712 10.8566376032 1.7953456675 44.7944930123 0.7627041987 0.2500000000 0.9717685922 3.3392837636 1.7953456675 44.7964515925 0.2356701814 0.2500000000 0.9717385073 -- max. stress : 0.0000064811 -- -- force acting on the unit cell -- a_vector -0.0000547934 -0.0000000000 -0.0000277194 b_vector 0.0000000000 0.0000465430 0.0000000000 c_vector -0.0000895903 0.0000000000 -0.0001947522 !** WARNING dx dot dg is negative for history 2 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0037980788 -0.0000000000 -0.0029040303 b_vector 0.0000000000 0.0063624947 -0.0000000000 c_vector -0.0093834122 -0.0000000000 -0.0189624953 max: 0.0189624953 -- new lattice -- a_vector 14.2597110691 -0.0000000000 -0.0092518479 b_vector -0.0000000000 7.1877451648 -0.0000000000 c_vector -0.0322290904 0.0000000000 46.0818632365 -- new cps and pos -- 4.3095670265 5.3908088736 12.0669063255 0.3028117759 0.7500000000 0.2619188341 8.4256190644 5.3908088736 10.6392278865 0.5913909332 0.7500000000 0.2309954198 3.8263954113 1.7969362912 9.3186699062 0.2687932803 0.2500000000 0.2022738684 10.4985829230 1.7969362912 9.1384880266 0.7366894733 0.2500000000 0.1984577689 0.0800478842 1.7969362912 6.8610647446 0.0059500832 0.2500000000 0.1488898085 7.0080210783 1.7969362912 6.1965664946 0.4917601787 0.2500000000 0.1345673927 0.0062021170 5.3908088736 4.2046803422 0.0006411647 0.7500000000 0.0912438426 7.1460971600 5.3908088736 3.6131028438 0.5013164242 0.7500000000 0.0785068288 3.3828596914 5.3908088736 1.2987604498 0.2372958013 0.7500000000 0.0282314078 10.8982115319 5.3908088736 1.2952707763 0.7643298186 0.7500000000 0.0282614927 9.9179149522 1.7969362912 34.0057050632 0.6971882241 0.2500000000 0.7380811659 5.8018629142 1.7969362912 35.4333835021 0.4086090668 0.2500000000 0.7690045802 10.4010865674 5.3908088736 36.7539414824 0.7312067197 0.7500000000 0.7977261316 3.7288990557 5.3908088736 36.9341233620 0.2633105267 0.7500000000 0.8015422311 -0.1122769746 5.3908088736 39.2207984919 -0.0059500832 0.7500000000 0.8511101915 7.2194609003 5.3908088736 39.8760448940 0.5082398213 0.7500000000 0.8654326073 -0.0384312074 1.7969362912 41.8771828942 -0.0006411647 0.2500000000 0.9087561574 7.0813848187 1.7969362912 42.4595085449 0.4986835758 0.2500000000 0.9214931712 10.8446222872 1.7969362912 44.7738509388 0.7627041987 0.2500000000 0.9717685922 3.3292704467 1.7969362912 44.7773406123 0.2356701814 0.2500000000 0.9717385073 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4406 0.0000 0.0001 14.2597 -0.0000 -0.0322 0.0000 0.8742 0.0000 -0.0000 7.1877 0.0000 0.0003 -0.0000 0.1363 -0.0093 -0.0000 46.0819 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.25971 a2= 7.18775 a3= 46.08187 a.u. a = 90.00000 b = 90.07725 g = 90.00000 deg. axis angle 19.08442 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4406 0.0000 0.0001 14.2597 -0.0000 -0.0322 0.0000 0.8742 0.0000 -0.0000 7.1877 0.0000 0.0003 -0.0000 0.1363 -0.0093 -0.0000 46.0819 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.309567027 5.390808874 12.066906325 0.000000000 2 8.425619064 5.390808874 10.639227887 0.000000000 3 3.826395411 1.796936291 9.318669906 0.000000000 4 10.498582923 1.796936291 9.138488027 0.000000000 5 0.080047884 1.796936291 6.861064745 0.000000000 6 7.008021078 1.796936291 6.196566495 0.000000000 7 0.006202117 5.390808874 4.204680342 0.000000000 8 7.146097160 5.390808874 3.613102844 0.000000000 9 3.382859691 5.390808874 1.298760450 0.000000000 10 10.898211532 5.390808874 1.295270776 0.000000000 11 9.917914952 1.796936291 34.005705063 0.000000000 12 5.801862914 1.796936291 35.433383502 0.000000000 13 10.401086567 5.390808874 36.753941482 0.000000000 14 3.728899056 5.390808874 36.934123362 0.000000000 15 -0.112276975 5.390808874 39.220798492 0.000000000 16 7.219460900 5.390808874 39.876044894 0.000000000 17 -0.038431207 1.796936291 41.877182894 0.000000000 18 7.081384819 1.796936291 42.459508545 0.000000000 19 10.844622287 1.796936291 44.773850939 0.000000000 20 3.329270447 1.796936291 44.777340612 0.000000000 === Symmetrized internal coordinates === 1 0.302811776 0.750000000 0.261918834 2 0.591390933 0.750000000 0.230995420 3 0.268793280 0.250000000 0.202273868 4 0.736689473 0.250000000 0.198457769 5 0.005950083 0.250000000 0.148889809 6 0.491760179 0.250000000 0.134567393 7 0.000641165 0.750000000 0.091243843 8 0.501316424 0.750000000 0.078506829 9 0.237295801 0.750000000 0.028231408 10 0.764329819 0.750000000 0.028261493 11 0.697188224 0.250000000 0.738081166 12 0.408609067 0.250000000 0.769004580 13 0.731206720 0.750000000 0.797726132 14 0.263310527 0.750000000 0.801542231 15 -0.005950083 0.750000000 0.851110191 16 0.508239821 0.750000000 0.865432607 17 -0.000641165 0.250000000 0.908756157 18 0.498683576 0.250000000 0.921493171 19 0.762704199 0.250000000 0.971768592 20 0.235670181 0.250000000 0.971738507 === Lattice parameters === a ,b ,c = 14.25971407 7.18774516 46.08187451 Bohr alpha,beta,gamma = 90.00000000 90.07724605 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 3.5939 0.0000 1.0000 0.0000 0.5000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 3.5939 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 59 KNXP,KNYP,KNZP = 19 10 59 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 59 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5111 40855 40855 !pwBS kgp_reduced = 40855 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40855 !kgp = 40855 !kgp_reduced = 40855 !|| ista_kngp, iend_kngp = 1, 2043, mp_kngp = 2043, kngp = 40855 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 796 n_rGpv = 19 10 59 mmdim = 38 20 118 !pwBS: g_list size = 38 20 118 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 78368000 122579968 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 104114304 131239040 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1101 -0.3278 0.0681 -0.2500 -0.3750 0.5000 0.5000 2 -0.1101 -0.1093 0.0681 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5129 5129 6407 !# JJT(=sum(iba)) = 10211 MEAN GRV = 3.99993268 !# pwbs kg_gamma = 0 ! iba( 1) = 5082, nbase( 5082, 1) = 6407 ! iba( 2) = 5129, nbase( 5129, 2) = 5767 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2043, mp_kgpm = 2043, kgpm = 40855 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5082 <> !|| ik = 2 iba( 2) = 5129 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002021513041 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2021513041D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40855 newldg = 13553 Ewald sum = 0.213570233939D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.91200 1 1 2 8 m_XC_cal_potential 0.09100 4 2 3 13 m_ES_WF_in_Rspace(1) 0.03600 42 3 4 15 m_ES_Vnonlocal_W 0.03300 8 4 5 11 betar_dot_Psi 0.02700 12 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 16 evolve_WFs_in_subspace 0.01500 2 8 9 10 modified_gram_schmidt 0.01400 4 9 10 4 m_PP_local_part 0.01300 1 10 11 12 energy_eigen_values 0.01200 4 11 12 22 m_CD_softpart 0.00700 1 12 13 6 m_IS_structure_factor 0.00100 1 13 14 28 m_Force_term_Elocal_and_Epc 0.00100 1 14 15 30 m_CD_wd_chgq 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 4440 111 1 1 ---- TOTAL ENERGY FOR 4440 -TH ITER= -49.103070761357 edel = 0.295020D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.306219490690 HA= 221.847516047044 XC= -21.997951609172 LO= -531.750857910567 NL= 17.921813394631 EW= 213.570233939229 PC= 0.000000000000 EN= -0.000044113213 PHYSICALLY CORRECT ENERGY = -49.103048704751 ### Warning(4202): Number of <> = 1325, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 4440) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06200 23.75 6 1 2 17 decide_correction_vector 0.05500 21.07 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04100 15.71 54 3 4 20 prepare_Hloc_phi 0.03900 14.94 6 4 5 15 m_ES_Vnonlocal_W 0.03600 13.79 8 5 6 11 betar_dot_Psi 0.02400 9.20 10 6 7 8 m_XC_cal_potential 0.02400 9.20 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.75 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.60 6 9 10 22 m_CD_softpart 0.00800 3.07 1 10 Total cputime of ( 4440 )-th iteration 0.26100 / 962.866 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4441 111 1 2 ---- TOTAL ENERGY FOR 4441 -TH ITER= -75.923221332344 edel = -0.268202D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.632469685032 HA= 311.525701427376 XC= -24.243886890931 LO= -630.124647883501 NL= 20.716908390452 EW= 213.570233939229 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 122, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4442 111 1 3 ---- TOTAL ENERGY FOR 4442 -TH ITER= -77.836677933899 edel = -0.191346D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.610916329051 HA= 305.377957945581 XC= -24.372760115422 LO= -623.637224893361 NL= 19.614198861021 EW= 213.570233939229 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4443 111 1 4 ---- TOTAL ENERGY FOR 4443 -TH ITER= -78.230767131295 edel = -0.394089D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.185469262751 HA= 302.488014068919 XC= -24.267079211280 LO= -620.093139811248 NL= 18.885734620334 EW= 213.570233939229 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4444 111 1 5 ---- TOTAL ENERGY FOR 4444 -TH ITER= -78.438120241371 edel = -0.207353D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.315285331661 HA= 299.340180463741 XC= -23.954899891137 LO= -615.335544289053 NL= 17.626624204188 EW= 213.570233939229 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4445 111 1 6 ---- TOTAL ENERGY FOR 4445 -TH ITER= -78.461496567116 edel = -0.233763D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.315511081285 HA= 298.836483072652 XC= -23.952843492772 LO= -614.821065062778 NL= 17.590183895269 EW= 213.570233939229 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4446 111 1 7 ---- TOTAL ENERGY FOR 4446 -TH ITER= -78.523934280266 edel = -0.624377D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.310962004872 HA= 296.488182532493 XC= -23.952178376621 LO= -612.437103654983 NL= 17.495969274745 EW= 213.570233939229 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4447 111 1 8 ---- TOTAL ENERGY FOR 4447 -TH ITER= -78.540989386970 edel = -0.170551D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.248656429426 HA= 295.714223297667 XC= -23.929373937344 LO= -611.582712464534 NL= 17.437983348585 EW= 213.570233939229 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 296, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4448 111 1 9 ---- TOTAL ENERGY FOR 4448 -TH ITER= -78.581392769593 edel = -0.404034D-01 : SOLVER = SUBMAT + RMM3 KI= 30.159023833811 HA= 292.967548837336 XC= -23.894952608763 LO= -608.793928598721 NL= 17.410681827515 EW= 213.570233939229 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1186, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 4448) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 20.37 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02900 17.90 36 2 3 11 betar_dot_Psi 0.02400 14.81 10 3 4 8 m_XC_cal_potential 0.02300 14.20 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.26 2 5 6 10 modified_gram_schmidt 0.01400 8.64 2 6 7 22 m_CD_softpart 0.00700 4.32 1 7 8 12 energy_eigen_values 0.00500 3.09 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 4448 )-th iteration 0.16200 / 964.857 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4449 111 1 10 ---- TOTAL ENERGY FOR 4449 -TH ITER= -78.591537547781 edel = -0.101448D-01 : SOLVER = SUBMAT + RMM3 KI= 30.112887226412 HA= 291.689687932242 XC= -23.878167030847 LO= -607.479455877462 NL= 17.393276262646 EW= 213.570233939229 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 185, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4450 111 1 11 ---- TOTAL ENERGY FOR 4450 -TH ITER= -78.592507718151 edel = -0.970170D-03 : SOLVER = SUBMAT + RMM3 KI= 30.129597365998 HA= 291.999180701071 XC= -23.883901181513 LO= -607.813032202664 NL= 17.405413659729 EW= 213.570233939229 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2481, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4451 111 1 12 ---- TOTAL ENERGY FOR 4451 -TH ITER= -78.595608238008 edel = -0.310052D-02 : SOLVER = SUBMAT + RMM3 KI= 30.131424473847 HA= 291.255000140148 XC= -23.883861965930 LO= -607.080888548720 NL= 17.412483723417 EW= 213.570233939229 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3590, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4452 111 1 13 ---- TOTAL ENERGY FOR 4452 -TH ITER= -78.602924997656 edel = -0.731676D-02 : SOLVER = SUBMAT + RMM3 KI= 30.092084060927 HA= 290.079142824930 XC= -23.868258153412 LO= -605.874472513344 NL= 17.398344844013 EW= 213.570233939229 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4407, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4453 111 1 14 ---- TOTAL ENERGY FOR 4453 -TH ITER= -78.604455508162 edel = -0.153051D-02 : SOLVER = SUBMAT + RMM3 KI= 30.065110175115 HA= 289.324426406510 XC= -23.857107527953 LO= -605.091346257679 NL= 17.384227756617 EW= 213.570233939229 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3445, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4454 111 1 15 ---- TOTAL ENERGY FOR 4454 -TH ITER= -78.604904841308 edel = -0.449333D-03 : SOLVER = SUBMAT + RMM3 KI= 30.048300318039 HA= 289.270656957302 XC= -23.850878061580 LO= -605.011577233135 NL= 17.368359238837 EW= 213.570233939229 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2986, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4455 111 1 16 ---- TOTAL ENERGY FOR 4455 -TH ITER= -78.604989797837 edel = -0.849565D-04 : SOLVER = SUBMAT + RMM3 KI= 30.040178856028 HA= 289.183379595500 XC= -23.848161560333 LO= -604.917756825392 NL= 17.367136197130 EW= 213.570233939229 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4456 111 1 17 ---- TOTAL ENERGY FOR 4456 -TH ITER= -78.605031678822 edel = -0.418810D-04 : SOLVER = SUBMAT + RMM3 KI= 30.044432654483 HA= 289.296890295940 XC= -23.850293833924 LO= -605.037364877972 NL= 17.371070143422 EW= 213.570233939229 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4457 111 1 18 ---- TOTAL ENERGY FOR 4457 -TH ITER= -78.605065066967 edel = -0.333881D-04 : SOLVER = SUBMAT + RMM3 KI= 30.042344570278 HA= 289.252791720683 XC= -23.849466292357 LO= -604.991756621536 NL= 17.370787616736 EW= 213.570233939229 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4458 111 1 19 ---- TOTAL ENERGY FOR 4458 -TH ITER= -78.605108218772 edel = -0.431518D-04 : SOLVER = SUBMAT + RMM3 KI= 30.040277447148 HA= 289.178170845798 XC= -23.848471465449 LO= -604.916160216946 NL= 17.370841231449 EW= 213.570233939229 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4459 111 1 20 ---- TOTAL ENERGY FOR 4459 -TH ITER= -78.605117516967 edel = -0.929820D-05 : SOLVER = SUBMAT + RMM3 KI= 30.038316520961 HA= 289.100419110175 XC= -23.847668435765 LO= -604.836146376130 NL= 17.369727724563 EW= 213.570233939229 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4460 111 1 21 ---- TOTAL ENERGY FOR 4460 -TH ITER= -78.605119055440 edel = -0.153847D-05 : SOLVER = SUBMAT + RMM3 KI= 30.038522138701 HA= 289.090509893014 XC= -23.847762035018 LO= -604.826614001824 NL= 17.369991010458 EW= 213.570233939229 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4461 111 1 22 ---- TOTAL ENERGY FOR 4461 -TH ITER= -78.605119225478 edel = -0.170039D-06 : SOLVER = SUBMAT + RMM3 KI= 30.038296102386 HA= 289.083535375246 XC= -23.847661716513 LO= -604.819380733312 NL= 17.369857807485 EW= 213.570233939229 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4462 111 1 23 ---- TOTAL ENERGY FOR 4462 -TH ITER= -78.605120034681 edel = -0.809203D-06 : SOLVER = SUBMAT + RMM3 KI= 30.038448055470 HA= 289.090599528161 XC= -23.847729719791 LO= -604.826669607685 NL= 17.369997769936 EW= 213.570233939229 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4463 111 1 24 ---- TOTAL ENERGY FOR 4463 -TH ITER= -78.605120546832 edel = -0.512151D-06 : SOLVER = SUBMAT + RMM3 KI= 30.038610534649 HA= 289.099421942417 XC= -23.847797450828 LO= -604.835695140818 NL= 17.370105628520 EW= 213.570233939229 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4464 111 1 25 ---- TOTAL ENERGY FOR 4464 -TH ITER= -78.605120720422 edel = -0.173590D-06 : SOLVER = SUBMAT + RMM3 KI= 30.038627552377 HA= 289.104618579438 XC= -23.847803032259 LO= -604.840909054289 NL= 17.370111295083 EW= 213.570233939229 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4465 111 1 26 ---- TOTAL ENERGY FOR 4465 -TH ITER= -78.605120753722 edel = -0.333004D-07 : SOLVER = SUBMAT + RMM3 KI= 30.038645017690 HA= 289.108718904997 XC= -23.847808203578 LO= -604.845022251471 NL= 17.370111839412 EW= 213.570233939229 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4466 111 1 27 ---- TOTAL ENERGY FOR 4466 -TH ITER= -78.605120790594 edel = -0.368717D-07 : SOLVER = SUBMAT + RMM3 KI= 30.038586923351 HA= 289.105443795686 XC= -23.847784838392 LO= -604.841685466809 NL= 17.370084856341 EW= 213.570233939229 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4467 111 1 28 ---- TOTAL ENERGY FOR 4467 -TH ITER= -78.605120801698 edel = -0.111042D-07 : SOLVER = SUBMAT + RMM3 KI= 30.038594011724 HA= 289.105764510891 XC= -23.847787779865 LO= -604.842016300100 NL= 17.370090816423 EW= 213.570233939229 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4468 111 1 29 ---- TOTAL ENERGY FOR 4468 -TH ITER= -78.605120809945 edel = -0.824679D-08 : SOLVER = SUBMAT + RMM3 KI= 30.038596816950 HA= 289.106111050364 XC= -23.847788543719 LO= -604.842367013436 NL= 17.370092940668 EW= 213.570233939229 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4469 111 1 30 ---- TOTAL ENERGY FOR 4469 -TH ITER= -78.605120814682 edel = -0.473699D-08 : SOLVER = SUBMAT + RMM3 KI= 30.038588980920 HA= 289.105390248889 XC= -23.847785013767 LO= -604.841640949575 NL= 17.370091979623 EW= 213.570233939229 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4470 111 1 31 ---- TOTAL ENERGY FOR 4470 -TH ITER= -78.605120817568 edel = -0.288647D-08 : SOLVER = SUBMAT + RMM3 KI= 30.038581171898 HA= 289.105092517832 XC= -23.847781802687 LO= -604.841334695346 NL= 17.370088051506 EW= 213.570233939229 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4471 111 1 32 ---- TOTAL ENERGY FOR 4471 -TH ITER= -78.605120818670 edel = -0.110201D-08 : SOLVER = SUBMAT + RMM3 KI= 30.038581212031 HA= 289.105187044726 XC= -23.847781490858 LO= -604.841428854693 NL= 17.370087330894 EW= 213.570233939229 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1102D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.975327794824D-03 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 4471 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 4 10.498583 1.796936 9.138488 -0.000225 0.000000 0.000949 0.000975 !forc 2 14 3.728899 5.390809 36.934123 0.000225 0.000000 -0.000949 0.000975 !forc 3 13 10.401087 5.390809 36.753941 0.000039 0.000000 -0.000817 0.000818 !forc 4 3 3.826395 1.796936 9.318670 -0.000039 0.000000 0.000817 0.000818 !forc 5 2 8.425619 5.390809 10.639228 0.000196 0.000000 0.000764 0.000788 !forc 6 12 5.801863 1.796936 35.433384 -0.000196 0.000000 -0.000764 0.000788 !forc 7 11 9.917915 1.796936 34.005705 -0.000002 0.000000 -0.000614 0.000614 !forc 8 1 4.309567 5.390809 12.066906 0.000002 0.000000 0.000614 0.000614 !forc 9 7 0.006202 5.390809 4.204680 0.000083 0.000000 0.000545 0.000552 !forc 10 17 -0.038431 1.796936 41.877183 -0.000083 0.000000 -0.000545 0.000552 STRESS TENSOR KI 0.0042088329 0.0000000000 0.0000073799 0.0000000000 0.0042316876 -0.0000000000 0.0000073799 -0.0000000000 0.0042791594 STRESS TENSOR G1 -0.0004179070 -0.0000000000 -0.0000044556 -0.0000000000 -0.0004163202 0.0000000000 -0.0000044556 0.0000000000 -0.0004277049 STRESS TENSOR G2 0.0002961572 0.0000000000 0.0000029562 0.0000000000 0.0002961310 -0.0000000000 0.0000029562 -0.0000000000 0.0003020515 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014251205 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014251205 0.0000000000 -0.0000000000 0.0000000000 -0.0014251205 STRESS TENSOR XC -0.0015468703 -0.0000000000 -0.0000014995 -0.0000000000 -0.0015453097 0.0000000000 -0.0000014995 0.0000000000 -0.0015507739 STRESS TENSOR LO -0.1236319351 -0.0000000000 0.0008644467 -0.0000000000 -0.1255719109 0.0000000000 0.0008644467 0.0000000000 0.1192502343 STRESS TENSOR HA 0.0596967974 0.0000000000 -0.0002531683 0.0000000000 0.0605095475 -0.0000000000 -0.0002531683 -0.0000000000 -0.0589963299 STRESS TENSOR NL 0.0051573152 0.0000000000 -0.0000522880 0.0000000000 0.0051606287 -0.0000000000 -0.0000522880 -0.0000000000 0.0051283184 STRESS TENSOR EW 0.0561130891 0.0000000000 -0.0005661010 0.0000000000 0.0572188876 -0.0000000000 -0.0005661010 -0.0000000000 -0.0681143783 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000027707 0.0000000000 -0.0000012301 0.0000000000 0.0000035308 0.0000000000 -0.0000012301 0.0000000000 -0.0000037699 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000027707 0.0000000000 -0.0000012301 0.0000000000 0.0000035308 0.0000000000 -0.0000012301 0.0000000000 -0.0000037699 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.30956703 5.39080887 12.06690633 0.3028118 0.7500000 0.2619188 !ion 2 8.42561906 5.39080887 10.63922789 0.5913909 0.7500000 0.2309954 !ion 3 3.82639541 1.79693629 9.31866991 0.2687933 0.2500000 0.2022739 !ion 4 10.49858292 1.79693629 9.13848803 0.7366895 0.2500000 0.1984578 !ion 5 0.08004788 1.79693629 6.86106474 0.0059501 0.2500000 0.1488898 !ion 6 7.00802108 1.79693629 6.19656649 0.4917602 0.2500000 0.1345674 !ion 7 0.00620212 5.39080887 4.20468034 0.0006412 0.7500000 0.0912438 !ion 8 7.14609716 5.39080887 3.61310284 0.5013164 0.7500000 0.0785068 !ion 9 3.38285969 5.39080887 1.29876045 0.2372958 0.7500000 0.0282314 !ion 10 10.89821153 5.39080887 1.29527078 0.7643298 0.7500000 0.0282615 !ion 11 9.91791495 1.79693629 34.00570506 0.6971882 0.2500000 0.7380812 !ion 12 5.80186291 1.79693629 35.43338350 0.4086091 0.2500000 0.7690046 !ion 13 10.40108657 5.39080887 36.75394148 0.7312067 0.7500000 0.7977261 !ion 14 3.72889906 5.39080887 36.93412336 0.2633105 0.7500000 0.8015422 !ion 15 -0.11227697 5.39080887 39.22079849 -0.0059501 0.7500000 0.8511102 !ion 16 7.21946090 5.39080887 39.87604489 0.5082398 0.7500000 0.8654326 !ion 17 -0.03843121 1.79693629 41.87718289 -0.0006412 0.2500000 0.9087562 !ion 18 7.08138482 1.79693629 42.45950854 0.4986836 0.2500000 0.9214932 !ion 19 10.84462229 1.79693629 44.77385094 0.7627042 0.2500000 0.9717686 !ion 20 3.32927045 1.79693629 44.77734061 0.2356702 0.2500000 0.9717385 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05392087 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.005108 0.015796 0.022808 0.070306 0.081708 0.098114 ik = 2 0.028950 0.041772 0.048405 0.098276 0.099717 0.130120 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 13 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07700 3 1 2 15 m_ES_Vnonlocal_W 0.03400 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02600 36 3 4 11 betar_dot_Psi 0.02500 10 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01500 2 6 7 10 modified_gram_schmidt 0.01400 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00500 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 23 m_CD_hardpart 0.00100 1 11 12 28 m_Force_term_Elocal_and_Epc 0.00100 1 12 13 30 m_CD_wd_chgq 0.00100 1 13 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.302812 0.750000 0.261919 4.3096 5.3908 12.0669 1 1 1 !** 2 0.591391 0.750000 0.230995 8.4256 5.3908 10.6392 1 1 1 !** 3 0.268793 0.250000 0.202274 3.8264 1.7969 9.3187 1 1 1 !** 4 0.736689 0.250000 0.198458 10.4986 1.7969 9.1385 1 1 1 !** 5 0.005950 0.250000 0.148890 0.0800 1.7969 6.8611 1 1 1 !** 6 0.491760 0.250000 0.134567 7.0080 1.7969 6.1966 1 1 1 !** 7 0.000641 0.750000 0.091244 0.0062 5.3908 4.2047 1 1 1 !** 8 0.501316 0.750000 0.078507 7.1461 5.3908 3.6131 1 1 1 !** 9 0.237296 0.750000 0.028231 3.3829 5.3908 1.2988 1 1 1 !** 10 0.764330 0.750000 0.028261 10.8982 5.3908 1.2953 1 1 1 !** 11 0.697188 0.250000 0.738081 9.9179 1.7969 34.0057 1 1 1 !** 12 0.408609 0.250000 0.769005 5.8019 1.7969 35.4334 1 1 1 !** 13 0.731207 0.750000 0.797726 10.4011 5.3908 36.7539 1 1 1 !** 14 0.263311 0.750000 0.801542 3.7289 5.3908 36.9341 1 1 1 !** 15 -0.005950 0.750000 0.851110 -0.1123 5.3908 39.2208 1 1 1 !** 16 0.508240 0.750000 0.865433 7.2195 5.3908 39.8760 1 1 1 !** 17 -0.000641 0.250000 0.908756 -0.0384 1.7969 41.8772 1 1 1 !** 18 0.498684 0.250000 0.921493 7.0814 1.7969 42.4595 1 1 1 !** 19 0.762704 0.250000 0.971769 10.8446 1.7969 44.7739 1 1 1 !** 20 0.235670 0.250000 0.971739 3.3293 1.7969 44.7773 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2597110691 -0.0000000000 -0.0092518479 b_vector -0.0000000000 7.1877451648 -0.0000000000 c_vector -0.0322290904 0.0000000000 46.0818632365 -- stress tensor obtained from iteration_unit_cell 111 -- -0.0000027707 0.0000000000 -0.0000012301 0.0000000000 0.0000035308 0.0000000000 -0.0000012301 0.0000000000 -0.0000037699 -- current cps and pos -- 4.3095670265 5.3908088736 12.0669063255 0.3028117759 0.7500000000 0.2619188341 8.4256190644 5.3908088736 10.6392278865 0.5913909332 0.7500000000 0.2309954198 3.8263954113 1.7969362912 9.3186699062 0.2687932803 0.2500000000 0.2022738684 10.4985829230 1.7969362912 9.1384880266 0.7366894733 0.2500000000 0.1984577689 0.0800478842 1.7969362912 6.8610647446 0.0059500832 0.2500000000 0.1488898085 7.0080210783 1.7969362912 6.1965664946 0.4917601787 0.2500000000 0.1345673927 0.0062021170 5.3908088736 4.2046803422 0.0006411647 0.7500000000 0.0912438426 7.1460971600 5.3908088736 3.6131028438 0.5013164242 0.7500000000 0.0785068288 3.3828596914 5.3908088736 1.2987604498 0.2372958013 0.7500000000 0.0282314078 10.8982115319 5.3908088736 1.2952707763 0.7643298186 0.7500000000 0.0282614927 9.9179149522 1.7969362912 34.0057050632 0.6971882241 0.2500000000 0.7380811659 5.8018629142 1.7969362912 35.4333835021 0.4086090668 0.2500000000 0.7690045802 10.4010865674 5.3908088736 36.7539414824 0.7312067197 0.7500000000 0.7977261316 3.7288990557 5.3908088736 36.9341233620 0.2633105267 0.7500000000 0.8015422311 -0.1122769746 5.3908088736 39.2207984919 -0.0059500832 0.7500000000 0.8511101915 7.2194609003 5.3908088736 39.8760448940 0.5082398213 0.7500000000 0.8654326073 -0.0384312074 1.7969362912 41.8771828942 -0.0006411647 0.2500000000 0.9087561574 7.0813848187 1.7969362912 42.4595085449 0.4986835758 0.2500000000 0.9214931712 10.8446222872 1.7969362912 44.7738509388 0.7627041987 0.2500000000 0.9717685922 3.3292704467 1.7969362912 44.7773406123 0.2356701814 0.2500000000 0.9717385073 -- max. stress : 0.0000037699 -- -- force acting on the unit cell -- a_vector -0.0000394981 -0.0000000000 -0.0000175058 b_vector 0.0000000000 0.0000253786 0.0000000000 c_vector -0.0000565955 0.0000000000 -0.0001736864 -- BFGS force acting on the unit cell -- a_vector -0.0025428345 -0.0000000000 -0.0018341502 b_vector 0.0000000000 0.0043688396 -0.0000000000 c_vector -0.0059221159 -0.0000000000 -0.0169569077 max: 0.0169569077 -- new lattice -- a_vector 14.2571682347 -0.0000000000 -0.0110859981 b_vector -0.0000000000 7.1921140044 -0.0000000000 c_vector -0.0381512064 0.0000000000 46.0649063287 -- new cps and pos -- 4.3072459126 5.3940855033 12.0619095897 0.3028117759 0.7500000000 0.2619188341 8.4227472735 5.3940855033 10.6342262187 0.5913909332 0.7500000000 0.2309954198 3.8245140252 1.7980285011 9.3147469597 0.2687932803 0.2500000000 0.2022738684 10.4955343537 1.7980285011 9.1337715974 0.7366894733 0.2500000000 0.1984577689 0.0791510114 1.7980285011 6.8585291205 0.0059500832 0.2500000000 0.1488898085 7.0059736899 1.7980285011 6.1933826857 0.4917601787 0.2500000000 0.1345673927 0.0056601300 5.3940855033 4.2031319528 0.0006411647 0.7500000000 0.0912438426 7.1443574688 5.3940855033 3.6108521211 0.5013164242 0.7500000000 0.0785068288 3.3820890978 5.3940855033 1.2978464963 0.2372958013 0.7500000000 0.0282314078 10.8961005999 5.3940855033 1.2933896531 0.7643298186 0.7500000000 0.0282614927 9.9117711157 1.7980285011 33.9919107410 0.6971882241 0.2500000000 0.7380811659 5.7962697548 1.7980285011 35.4195941120 0.4086090668 0.2500000000 0.7690045802 10.3945030031 5.3940855033 36.7390733710 0.7312067197 0.7500000000 0.7977261316 3.7234826746 5.3940855033 36.9200487333 0.2633105267 0.7500000000 0.8015422311 -0.1173022178 5.3940855033 39.2063772082 -0.0059500832 0.7500000000 0.8511101915 7.2130433384 5.3940855033 39.8604376449 0.5082398213 0.7500000000 0.8654326073 -0.0438113364 1.7980285011 41.8617743759 -0.0006411647 0.2500000000 0.9087561574 7.0746595595 1.7980285011 42.4429682096 0.4986835758 0.2500000000 0.9214931712 10.8369279305 1.7980285011 44.7559738344 0.7627041987 0.2500000000 0.9717685922 3.3229164284 1.7980285011 44.7604306775 0.2356701814 0.2500000000 0.9717385073 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4407 0.0000 0.0001 14.2572 -0.0000 -0.0382 0.0000 0.8736 0.0000 -0.0000 7.1921 0.0000 0.0004 -0.0000 0.1364 -0.0111 -0.0000 46.0649 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.25717 a2= 7.19211 a3= 46.06492 a.u. a = 90.00000 b = 90.09200 g = 90.00000 deg. axis angle 19.08544 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4407 0.0000 0.0001 14.2572 -0.0000 -0.0382 0.0000 0.8736 0.0000 -0.0000 7.1921 0.0000 0.0004 -0.0000 0.1364 -0.0111 -0.0000 46.0649 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.307245913 5.394085503 12.061909590 0.000000000 2 8.422747274 5.394085503 10.634226219 0.000000000 3 3.824514025 1.798028501 9.314746960 0.000000000 4 10.495534354 1.798028501 9.133771597 0.000000000 5 0.079151011 1.798028501 6.858529121 0.000000000 6 7.005973690 1.798028501 6.193382686 0.000000000 7 0.005660130 5.394085503 4.203131953 0.000000000 8 7.144357469 5.394085503 3.610852121 0.000000000 9 3.382089098 5.394085503 1.297846496 0.000000000 10 10.896100600 5.394085503 1.293389653 0.000000000 11 9.911771116 1.798028501 33.991910741 0.000000000 12 5.796269755 1.798028501 35.419594112 0.000000000 13 10.394503003 5.394085503 36.739073371 0.000000000 14 3.723482675 5.394085503 36.920048733 0.000000000 15 -0.117302218 5.394085503 39.206377208 0.000000000 16 7.213043338 5.394085503 39.860437645 0.000000000 17 -0.043811336 1.798028501 41.861774376 0.000000000 18 7.074659559 1.798028501 42.442968210 0.000000000 19 10.836927930 1.798028501 44.755973834 0.000000000 20 3.322916428 1.798028501 44.760430678 0.000000000 === Symmetrized internal coordinates === 1 0.302811776 0.750000000 0.261918834 2 0.591390933 0.750000000 0.230995420 3 0.268793280 0.250000000 0.202273868 4 0.736689473 0.250000000 0.198457769 5 0.005950083 0.250000000 0.148889809 6 0.491760179 0.250000000 0.134567393 7 0.000641165 0.750000000 0.091243843 8 0.501316424 0.750000000 0.078506829 9 0.237295801 0.750000000 0.028231408 10 0.764329819 0.750000000 0.028261493 11 0.697188224 0.250000000 0.738081166 12 0.408609067 0.250000000 0.769004580 13 0.731206720 0.750000000 0.797726132 14 0.263310527 0.750000000 0.801542231 15 -0.005950083 0.750000000 0.851110191 16 0.508239821 0.750000000 0.865432607 17 -0.000641165 0.250000000 0.908756157 18 0.498683576 0.250000000 0.921493171 19 0.762704199 0.250000000 0.971768592 20 0.235670181 0.250000000 0.971738507 === Lattice parameters === a ,b ,c = 14.25717254 7.19211400 46.06492213 Bohr alpha,beta,gamma = 90.00000000 90.09200434 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 3.5961 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 3.5961 -0.0000 -1.0000 -0.0000 0.5000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 59 KNXP,KNYP,KNZP = 19 10 59 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 59 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5115 40843 40843 !pwBS kgp_reduced = 40843 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40843 !kgp = 40843 !kgp_reduced = 40843 !|| ista_kngp, iend_kngp = 1, 2043, mp_kngp = 2043, kngp = 40843 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 794 n_rGpv = 19 10 59 mmdim = 38 20 118 !pwBS: g_list size = 38 20 118 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 129503616 82445248 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 125276352 122532992 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1101 -0.3276 0.0681 -0.2500 -0.3750 0.5000 0.5000 2 -0.1101 -0.1092 0.0681 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5125 5125 6397 !# JJT(=sum(iba)) = 10209 MEAN GRV = 3.99931666 !# pwbs kg_gamma = 0 ! iba( 1) = 5084, nbase( 5084, 1) = 6397 ! iba( 2) = 5125, nbase( 5125, 2) = 5767 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2043, mp_kgpm = 2043, kgpm = 40843 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5084 <> !|| ik = 2 iba( 2) = 5125 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002021389606 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2021389606D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40843 newldg = 13557 Ewald sum = 0.213334274844D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 16 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.89800 1 1 2 8 m_XC_cal_potential 0.08900 4 2 3 15 m_ES_Vnonlocal_W 0.03400 8 3 4 13 m_ES_WF_in_Rspace(1) 0.03100 42 4 5 11 betar_dot_Psi 0.03000 12 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 10 modified_gram_schmidt 0.01700 4 7 8 26 m_Force_term_drv_of_flmt 0.01600 1 8 9 16 evolve_WFs_in_subspace 0.01500 2 9 10 4 m_PP_local_part 0.01300 1 10 11 12 energy_eigen_values 0.01100 4 11 12 22 m_CD_softpart 0.00700 1 12 13 25 m_CD_mix_pulay 0.00100 1 13 14 23 m_CD_hardpart 0.00100 1 14 15 28 m_Force_term_Elocal_and_Epc 0.00100 1 15 16 30 m_CD_wd_chgq 0.00100 1 16 <> ---- iteration(total, unitcell, ionic, elelctronic) = 4472 112 1 1 ---- TOTAL ENERGY FOR 4472 -TH ITER= -48.103165299183 edel = 0.305020D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.531764396307 HA= 218.978532231767 XC= -21.880074594398 LO= -527.481416093355 NL= 17.413753916020 EW= 213.334274844477 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1438, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 4472) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06100 23.46 6 1 2 17 decide_correction_vector 0.05500 21.15 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04100 15.77 54 3 4 20 prepare_Hloc_phi 0.04000 15.38 6 4 5 15 m_ES_Vnonlocal_W 0.03600 13.85 8 5 6 11 betar_dot_Psi 0.02400 9.23 10 6 7 8 m_XC_cal_potential 0.02300 8.85 2 7 8 16 evolve_WFs_in_subspace 0.01600 6.15 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.62 6 9 10 22 m_CD_softpart 0.00800 3.08 1 10 Total cputime of ( 4472 )-th iteration 0.26000 / 969.980 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4473 112 1 2 ---- TOTAL ENERGY FOR 4473 -TH ITER= -75.880999607745 edel = -0.277778D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.718993794811 HA= 309.382305973599 XC= -24.224958180987 LO= -627.840991787318 NL= 20.749453205806 EW= 213.334274844477 PC= 0.000000000000 EN= -0.000077458132 PHYSICALLY CORRECT ENERGY = -75.880960878679 ### Warning(4202): Number of <> = 321, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4474 112 1 3 ---- TOTAL ENERGY FOR 4474 -TH ITER= -77.608074475152 edel = -0.172707D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.667350445586 HA= 308.088074120408 XC= -24.355945629812 LO= -625.981305206913 NL= 19.639476951101 EW= 213.334274844477 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4475 112 1 4 ---- TOTAL ENERGY FOR 4475 -TH ITER= -78.155811774317 edel = -0.547737D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.253362719581 HA= 303.192689655116 XC= -24.276614727042 LO= -620.612048323510 NL= 18.952524057060 EW= 213.334274844477 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4476 112 1 5 ---- TOTAL ENERGY FOR 4476 -TH ITER= -78.427717112619 edel = -0.271905D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.393862226614 HA= 299.205505404081 XC= -23.978806076836 LO= -615.099596433404 NL= 17.717042922450 EW= 213.334274844477 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4477 112 1 6 ---- TOTAL ENERGY FOR 4477 -TH ITER= -78.469365492498 edel = -0.416484D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.319543949876 HA= 298.266993516173 XC= -23.953598226622 LO= -614.031957040856 NL= 17.595377464453 EW= 213.334274844477 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4478 112 1 7 ---- TOTAL ENERGY FOR 4478 -TH ITER= -78.520777032777 edel = -0.514115D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.304998090349 HA= 296.377950030183 XC= -23.950554970603 LO= -612.088636923902 NL= 17.501191896719 EW= 213.334274844477 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4479 112 1 8 ---- TOTAL ENERGY FOR 4479 -TH ITER= -78.532116668017 edel = -0.113396D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.275218778400 HA= 295.893252195010 XC= -23.939368981635 LO= -611.565134158689 NL= 17.469640654420 EW= 213.334274844477 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 26, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4480 112 1 9 ---- TOTAL ENERGY FOR 4480 -TH ITER= -78.570300790582 edel = -0.381841D-01 : SOLVER = SUBMAT + RMM3 KI= 30.176588340655 HA= 293.598709071103 XC= -23.899889218982 LO= -609.208461738724 NL= 17.428477910889 EW= 213.334274844477 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1407, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 4480) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 19.30 8 1 2 8 m_XC_cal_potential 0.03000 17.54 2 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 15.79 36 3 4 11 betar_dot_Psi 0.02600 15.20 10 4 5 16 evolve_WFs_in_subspace 0.01500 8.77 2 5 6 10 modified_gram_schmidt 0.01400 8.19 2 6 7 22 m_CD_softpart 0.00700 4.09 1 7 8 12 energy_eigen_values 0.00500 2.92 2 8 9 23 m_CD_hardpart 0.00200 1.17 1 9 10 25 m_CD_mix_pulay 0.00100 0.58 1 10 Total cputime of ( 4480 )-th iteration 0.17100 / 971.977 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4481 112 1 10 ---- TOTAL ENERGY FOR 4481 -TH ITER= -78.585881696722 edel = -0.155809D-01 : SOLVER = SUBMAT + RMM3 KI= 30.118996432667 HA= 292.009914152602 XC= -23.878924555691 LO= -607.567481571328 NL= 17.397339000550 EW= 213.334274844477 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 886, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 4481) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03400 20.99 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02900 17.90 36 2 3 8 m_XC_cal_potential 0.02400 14.81 2 3 4 11 betar_dot_Psi 0.02400 14.81 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.26 2 5 6 10 modified_gram_schmidt 0.01400 8.64 2 6 7 22 m_CD_softpart 0.00700 4.32 1 7 8 12 energy_eigen_values 0.00600 3.70 2 8 9 25 m_CD_mix_pulay 0.00100 0.62 1 9 Total cputime of ( 4481 )-th iteration 0.16200 / 972.139 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4482 112 1 11 ---- TOTAL ENERGY FOR 4482 -TH ITER= -78.594285966826 edel = -0.840427D-02 : SOLVER = SUBMAT + RMM3 KI= 30.122929311211 HA= 291.483109796692 XC= -23.881878497894 LO= -607.060020081660 NL= 17.407298660348 EW= 213.334274844477 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3374, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4483 112 1 12 ---- TOTAL ENERGY FOR 4483 -TH ITER= -78.599784813461 edel = -0.549885D-02 : SOLVER = SUBMAT + RMM3 KI= 30.110180499818 HA= 289.958006489069 XC= -23.877483218805 LO= -605.531315964867 NL= 17.406552536846 EW= 213.334274844477 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3748, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4484 112 1 13 ---- TOTAL ENERGY FOR 4484 -TH ITER= -78.603358858206 edel = -0.357404D-02 : SOLVER = SUBMAT + RMM3 KI= 30.081894836906 HA= 289.263972457148 XC= -23.864846788988 LO= -604.810806342471 NL= 17.392152134721 EW= 213.334274844477 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3474, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4485 112 1 14 ---- TOTAL ENERGY FOR 4485 -TH ITER= -78.604234677357 edel = -0.875819D-03 : SOLVER = SUBMAT + RMM3 KI= 30.064807398881 HA= 289.181800015274 XC= -23.855802852954 LO= -604.710435193300 NL= 17.381121110265 EW= 213.334274844477 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3467, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4486 112 1 15 ---- TOTAL ENERGY FOR 4486 -TH ITER= -78.604972285848 edel = -0.737608D-03 : SOLVER = SUBMAT + RMM3 KI= 30.045784886336 HA= 288.933767678190 XC= -23.850308350479 LO= -604.436902049540 NL= 17.368410705168 EW= 213.334274844477 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2116, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4487 112 1 16 ---- TOTAL ENERGY FOR 4487 -TH ITER= -78.604837472491 edel = 0.134813D-03 : SOLVER = SUBMAT + RMM3 KI= 30.045835685003 HA= 289.223071863030 XC= -23.850401783967 LO= -604.730631889671 NL= 17.373013808638 EW= 213.334274844477 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4488 112 1 17 ---- TOTAL ENERGY FOR 4488 -TH ITER= -78.605044202673 edel = -0.206730D-03 : SOLVER = SUBMAT + RMM3 KI= 30.040781242811 HA= 289.022628379092 XC= -23.848640481599 LO= -604.524720626041 NL= 17.370632438587 EW= 213.334274844477 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4489 112 1 18 ---- TOTAL ENERGY FOR 4489 -TH ITER= -78.605087709682 edel = -0.435070D-04 : SOLVER = SUBMAT + RMM3 KI= 30.038223257994 HA= 288.933644343156 XC= -23.847798130454 LO= -604.433002747364 NL= 17.369570722511 EW= 213.334274844477 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4490 112 1 19 ---- TOTAL ENERGY FOR 4490 -TH ITER= -78.605105802093 edel = -0.180924D-04 : SOLVER = SUBMAT + RMM3 KI= 30.036616986181 HA= 288.865259332158 XC= -23.847061987587 LO= -604.363562752772 NL= 17.369367775450 EW= 213.334274844477 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4491 112 1 20 ---- TOTAL ENERGY FOR 4491 -TH ITER= -78.605106666186 edel = -0.864094D-06 : SOLVER = SUBMAT + RMM3 KI= 30.036364617969 HA= 288.823471026424 XC= -23.846880291797 LO= -604.321839356749 NL= 17.369502493490 EW= 213.334274844477 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4492 112 1 21 ---- TOTAL ENERGY FOR 4492 -TH ITER= -78.605109672885 edel = -0.300670D-05 : SOLVER = SUBMAT + RMM3 KI= 30.036671276419 HA= 288.831454702937 XC= -23.847027069825 LO= -604.330068359526 NL= 17.369584932632 EW= 213.334274844477 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4493 112 1 22 ---- TOTAL ENERGY FOR 4493 -TH ITER= -78.605112515847 edel = -0.284296D-05 : SOLVER = SUBMAT + RMM3 KI= 30.037194872470 HA= 288.853202039210 XC= -23.847229308355 LO= -604.352412714884 NL= 17.369857751235 EW= 213.334274844477 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4494 112 1 23 ---- TOTAL ENERGY FOR 4494 -TH ITER= -78.605113398215 edel = -0.882368D-06 : SOLVER = SUBMAT + RMM3 KI= 30.037242990388 HA= 288.864064066149 XC= -23.847243666273 LO= -604.363250175720 NL= 17.369798542763 EW= 213.334274844477 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4495 112 1 24 ---- TOTAL ENERGY FOR 4495 -TH ITER= -78.605113557621 edel = -0.159405D-06 : SOLVER = SUBMAT + RMM3 KI= 30.037228272958 HA= 288.875505377185 XC= -23.847230900456 LO= -604.374704999251 NL= 17.369813847466 EW= 213.334274844477 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4496 112 1 25 ---- TOTAL ENERGY FOR 4496 -TH ITER= -78.605113719301 edel = -0.161681D-06 : SOLVER = SUBMAT + RMM3 KI= 30.037209084462 HA= 288.873028478095 XC= -23.847222709989 LO= -604.372210025073 NL= 17.369806608727 EW= 213.334274844477 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4497 112 1 26 ---- TOTAL ENERGY FOR 4497 -TH ITER= -78.605113796307 edel = -0.770052D-07 : SOLVER = SUBMAT + RMM3 KI= 30.037198261474 HA= 288.871094566936 XC= -23.847218941843 LO= -604.370269974774 NL= 17.369807447423 EW= 213.334274844477 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4498 112 1 27 ---- TOTAL ENERGY FOR 4498 -TH ITER= -78.605113823869 edel = -0.275627D-07 : SOLVER = SUBMAT + RMM3 KI= 30.037149611129 HA= 288.869865485304 XC= -23.847198879636 LO= -604.368983121029 NL= 17.369778235886 EW= 213.334274844477 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4499 112 1 28 ---- TOTAL ENERGY FOR 4499 -TH ITER= -78.605113843359 edel = -0.194898D-07 : SOLVER = SUBMAT + RMM3 KI= 30.037141251712 HA= 288.869052617928 XC= -23.847195803856 LO= -604.368165851943 NL= 17.369779098323 EW= 213.334274844477 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4500 112 1 29 ---- TOTAL ENERGY FOR 4500 -TH ITER= -78.605113852981 edel = -0.962163D-08 : SOLVER = SUBMAT + RMM3 KI= 30.037129680262 HA= 288.867801255987 XC= -23.847191585296 LO= -604.366901451093 NL= 17.369773402684 EW= 213.334274844477 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4501 112 1 30 ---- TOTAL ENERGY FOR 4501 -TH ITER= -78.605113862309 edel = -0.932815D-08 : SOLVER = SUBMAT + RMM3 KI= 30.037136422657 HA= 288.868597998040 XC= -23.847193575149 LO= -604.367702509993 NL= 17.369772957659 EW= 213.334274844477 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4502 112 1 31 ---- TOTAL ENERGY FOR 4502 -TH ITER= -78.605113865058 edel = -0.274956D-08 : SOLVER = SUBMAT + RMM3 KI= 30.037138957945 HA= 288.868718254166 XC= -23.847194544574 LO= -604.367824089392 NL= 17.369772712321 EW= 213.334274844477 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4503 112 1 32 ---- TOTAL ENERGY FOR 4503 -TH ITER= -78.605113866430 edel = -0.137148D-08 : SOLVER = SUBMAT + RMM3 KI= 30.037134723667 HA= 288.868414667401 XC= -23.847192856757 LO= -604.367515121108 NL= 17.369769875890 EW= 213.334274844477 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1371D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 4503 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 4 10.495534 1.798029 9.133772 -0.000277 0.000000 0.001093 0.001127 !forc 2 14 3.723483 5.394086 36.920049 0.000277 0.000000 -0.001093 0.001127 !forc 3 13 10.394503 5.394086 36.739073 0.000019 0.000000 -0.000943 0.000944 !forc 4 3 3.824514 1.798029 9.314747 -0.000019 0.000000 0.000943 0.000944 !forc 5 2 8.422747 5.394086 10.634226 0.000330 0.000000 0.000760 0.000829 !forc 6 12 5.796270 1.798029 35.419594 -0.000330 0.000000 -0.000760 0.000829 !forc 7 7 0.005660 5.394086 4.203132 0.000144 0.000000 0.000710 0.000724 !forc 8 17 -0.043811 1.798029 41.861774 -0.000144 0.000000 -0.000710 0.000724 !forc 9 8 7.144357 5.394086 3.610852 0.000042 0.000000 0.000673 0.000674 !forc 10 18 7.074660 1.798029 42.442968 -0.000042 0.000000 -0.000673 0.000674 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 40843 newldg = 13557 Ewald sum = 0.213148869953D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 4503) >> no id subroutine name time(sec) r(%) count no(2) 1 8 m_XC_cal_potential 0.03500 16.75 3 1 2 15 m_ES_Vnonlocal_W 0.03300 15.79 8 2 3 13 m_ES_WF_in_Rspace(1) 0.03000 14.35 42 3 4 11 betar_dot_Psi 0.03000 14.35 12 4 5 10 modified_gram_schmidt 0.01700 8.13 4 5 6 26 m_Force_term_drv_of_flmt 0.01700 8.13 1 6 7 16 evolve_WFs_in_subspace 0.01600 7.66 2 7 8 12 energy_eigen_values 0.01000 4.78 4 8 9 22 m_CD_softpart 0.00700 3.35 1 9 10 25 m_CD_mix_pulay 0.00100 0.48 1 10 Total cputime of ( 4503 )-th iteration 0.20900 / 975.751 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4504 112 2 1 ---- TOTAL ENERGY FOR 4504 -TH ITER= -78.605140815556 edel = -0.269491D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.034404369219 HA= 288.677427739407 XC= -23.846038421454 LO= -603.988712467716 NL= 17.368908012228 EW= 213.148869952760 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 4504) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06200 23.85 6 1 2 17 decide_correction_vector 0.05400 20.77 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.15 54 3 4 20 prepare_Hloc_phi 0.03900 15.00 6 4 5 15 m_ES_Vnonlocal_W 0.03700 14.23 8 5 6 11 betar_dot_Psi 0.02500 9.62 10 6 7 8 m_XC_cal_potential 0.02300 8.85 2 7 8 16 evolve_WFs_in_subspace 0.01600 6.15 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.23 6 9 10 22 m_CD_softpart 0.00800 3.08 1 10 Total cputime of ( 4504 )-th iteration 0.26000 / 976.012 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4505 112 2 2 ---- TOTAL ENERGY FOR 4505 -TH ITER= -78.605140883558 edel = -0.680025D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.034338933350 HA= 288.671759985325 XC= -23.846018435057 LO= -603.983073621972 NL= 17.368982302037 EW= 213.148869952760 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4506 112 2 3 ---- TOTAL ENERGY FOR 4506 -TH ITER= -78.605141050109 edel = -0.166550D-06 : SOLVER = SUBMAT + RMM3 KI= 30.034395803735 HA= 288.675069342381 XC= -23.846044285501 LO= -603.986453921647 NL= 17.369022058163 EW= 213.148869952760 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 8 Subroutines ( 4506) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 20.50 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02500 15.53 36 2 3 8 m_XC_cal_potential 0.02400 14.91 2 3 4 11 betar_dot_Psi 0.02300 14.29 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.32 2 5 6 10 modified_gram_schmidt 0.01400 8.70 2 6 7 22 m_CD_softpart 0.00700 4.35 1 7 8 12 energy_eigen_values 0.00500 3.11 2 8 Total cputime of ( 4506 )-th iteration 0.16100 / 976.433 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4507 112 2 4 ---- TOTAL ENERGY FOR 4507 -TH ITER= -78.605141153260 edel = -0.103152D-06 : SOLVER = SUBMAT + RMM3 KI= 30.034440527150 HA= 288.678139989708 XC= -23.846060246442 LO= -603.989571565597 NL= 17.369040189160 EW= 213.148869952760 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4508 112 2 5 ---- TOTAL ENERGY FOR 4508 -TH ITER= -78.605141232510 edel = -0.792498D-07 : SOLVER = SUBMAT + RMM3 KI= 30.034515327728 HA= 288.684000301918 XC= -23.846089376441 LO= -603.995521132556 NL= 17.369083694081 EW= 213.148869952760 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4509 112 2 6 ---- TOTAL ENERGY FOR 4509 -TH ITER= -78.605141235576 edel = -0.306594D-08 : SOLVER = SUBMAT + RMM3 KI= 30.034512689938 HA= 288.683963519558 XC= -23.846087117183 LO= -603.995484554777 NL= 17.369084274128 EW= 213.148869952760 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4510 112 2 7 ---- TOTAL ENERGY FOR 4510 -TH ITER= -78.605141236257 edel = -0.680629D-09 : SOLVER = SUBMAT + RMM3 KI= 30.034517002256 HA= 288.684230100387 XC= -23.846088245291 LO= -603.995758937078 NL= 17.369088890710 EW= 213.148869952760 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.6806D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.850633366091D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 4510 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 2 8.423902 5.394086 10.636888 0.000094 0.000000 0.000845 0.000851 !forc 2 12 5.795115 1.798029 35.416933 -0.000094 0.000000 -0.000845 0.000851 !forc 3 4 10.494563 1.798029 9.137596 -0.000113 0.000000 0.000812 0.000820 !forc 4 14 3.724454 5.394086 36.916224 0.000113 0.000000 -0.000812 0.000820 !forc 5 13 10.394570 5.394086 36.735771 0.000091 0.000000 -0.000645 0.000651 !forc 6 3 3.824447 1.798029 9.318049 -0.000091 0.000000 0.000645 0.000651 !forc 7 11 9.911759 1.798029 33.989821 -0.000093 0.000000 -0.000619 0.000626 !forc 8 1 4.307258 5.394086 12.063999 0.000093 0.000000 0.000619 0.000626 !forc 9 5 0.077899 1.798029 6.859198 -0.000254 0.000000 0.000511 0.000570 !forc 10 15 -0.116050 5.394086 39.205709 0.000254 0.000000 -0.000511 0.000570 STRESS TENSOR KI 0.0042092163 -0.0000000000 0.0000077494 -0.0000000000 0.0042291447 -0.0000000000 0.0000077494 -0.0000000000 0.0042788214 STRESS TENSOR G1 -0.0004179524 0.0000000000 -0.0000044624 0.0000000000 -0.0004163126 -0.0000000000 -0.0000044624 -0.0000000000 -0.0004277648 STRESS TENSOR G2 0.0002961807 -0.0000000000 0.0000029609 -0.0000000000 0.0002961154 0.0000000000 0.0000029609 0.0000000000 0.0003020841 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014248959 0.0000000000 0.0000000000 0.0000000000 -0.0014248959 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014248959 STRESS TENSOR XC -0.0015466675 0.0000000000 -0.0000015014 0.0000000000 -0.0015450931 -0.0000000000 -0.0000015014 -0.0000000000 -0.0015505765 STRESS TENSOR LO -0.1234449542 0.0000000000 0.0008949236 0.0000000000 -0.1253870632 -0.0000000000 0.0008949236 -0.0000000000 0.1190658871 STRESS TENSOR HA 0.0596051829 -0.0000000000 -0.0002679957 -0.0000000000 0.0604162883 0.0000000000 -0.0002679957 0.0000000000 -0.0589045128 STRESS TENSOR NL 0.0051561598 -0.0000000000 -0.0000522622 -0.0000000000 0.0051604470 -0.0000000000 -0.0000522622 -0.0000000000 0.0051273877 STRESS TENSOR EW 0.0560180651 -0.0000000000 -0.0005819191 -0.0000000000 0.0571285410 0.0000000000 -0.0005819191 0.0000000000 -0.0680209754 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000029976 -0.0000000000 -0.0000010054 -0.0000000000 0.0000022647 0.0000000000 -0.0000010054 0.0000000000 -0.0000039687 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000029976 -0.0000000000 -0.0000010054 -0.0000000000 0.0000022647 0.0000000000 -0.0000010054 0.0000000000 -0.0000039687 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.30725837 5.39408550 12.06399915 0.3028128 0.7500000 0.2619642 !ion 2 8.42390232 5.39408550 10.63688777 0.5914721 0.7500000 0.2310532 !ion 3 3.82444738 1.79802850 9.31804909 0.2687888 0.2500000 0.2023456 !ion 4 10.49456321 1.79802850 9.13759621 0.7366216 0.2500000 0.1985408 !ion 5 0.07789856 1.79802850 6.85919760 0.0058623 0.2500000 0.1489043 !ion 6 7.00532727 1.79802850 6.19350383 0.4917148 0.2500000 0.1345700 !ion 7 0.00616333 5.39408550 4.20561612 0.0006766 0.7500000 0.0912978 !ion 8 7.14450616 5.39408550 3.61320682 0.5013270 0.7500000 0.0785579 !ion 9 3.38130678 5.39408550 1.29673066 0.2372409 0.7500000 0.0282072 !ion 10 10.89562094 5.39408550 1.29241144 0.7642961 0.7500000 0.0282402 !ion 11 9.91175865 1.79802850 33.98982118 0.6971872 0.2500000 0.7380358 !ion 12 5.79511471 1.79802850 35.41693256 0.4085279 0.2500000 0.7689468 !ion 13 10.39456965 5.39408550 36.73577124 0.7312112 0.7500000 0.7976544 !ion 14 3.72445382 5.39408550 36.91622412 0.2633784 0.7500000 0.8014592 !ion 15 -0.11604977 5.39408550 39.20570873 -0.0058623 0.7500000 0.8510957 !ion 16 7.21368976 5.39408550 39.86031650 0.5082852 0.7500000 0.8654300 !ion 17 -0.04431453 1.79802850 41.85929021 -0.0006766 0.2500000 0.9087022 !ion 18 7.07451087 1.79802850 42.44061352 0.4986730 0.2500000 0.9214421 !ion 19 10.83771025 1.79802850 44.75708967 0.7627591 0.2500000 0.9717928 !ion 20 3.32339609 1.79802850 44.76140889 0.2357039 0.2500000 0.9717598 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05432782 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.005171 0.015823 0.022839 0.070327 0.081728 0.098125 ik = 2 0.029015 0.041792 0.048420 0.098174 0.099607 0.129360 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.03400 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02600 36 3 4 11 betar_dot_Psi 0.02400 10 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01500 2 6 7 10 modified_gram_schmidt 0.01400 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00500 2 9 10 23 m_CD_hardpart 0.00100 1 10 11 28 m_Force_term_Elocal_and_Epc 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.302813 0.750000 0.261964 4.3073 5.3941 12.0640 1 1 1 !** 2 0.591472 0.750000 0.231053 8.4239 5.3941 10.6369 1 1 1 !** 3 0.268789 0.250000 0.202346 3.8244 1.7980 9.3180 1 1 1 !** 4 0.736622 0.250000 0.198541 10.4946 1.7980 9.1376 1 1 1 !** 5 0.005862 0.250000 0.148904 0.0779 1.7980 6.8592 1 1 1 !** 6 0.491715 0.250000 0.134570 7.0053 1.7980 6.1935 1 1 1 !** 7 0.000677 0.750000 0.091298 0.0062 5.3941 4.2056 1 1 1 !** 8 0.501327 0.750000 0.078558 7.1445 5.3941 3.6132 1 1 1 !** 9 0.237241 0.750000 0.028207 3.3813 5.3941 1.2967 1 1 1 !** 10 0.764296 0.750000 0.028240 10.8956 5.3941 1.2924 1 1 1 !** 11 0.697187 0.250000 0.738036 9.9118 1.7980 33.9898 1 1 1 !** 12 0.408528 0.250000 0.768947 5.7951 1.7980 35.4169 1 1 1 !** 13 0.731211 0.750000 0.797654 10.3946 5.3941 36.7358 1 1 1 !** 14 0.263378 0.750000 0.801459 3.7245 5.3941 36.9162 1 1 1 !** 15 -0.005862 0.750000 0.851096 -0.1160 5.3941 39.2057 1 1 1 !** 16 0.508285 0.750000 0.865430 7.2137 5.3941 39.8603 1 1 1 !** 17 -0.000677 0.250000 0.908702 -0.0443 1.7980 41.8593 1 1 1 !** 18 0.498673 0.250000 0.921442 7.0745 1.7980 42.4406 1 1 1 !** 19 0.762759 0.250000 0.971793 10.8377 1.7980 44.7571 1 1 1 !** 20 0.235704 0.250000 0.971760 3.3234 1.7980 44.7614 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2571682347 -0.0000000000 -0.0110859981 b_vector -0.0000000000 7.1921140044 -0.0000000000 c_vector -0.0381512064 0.0000000000 46.0649063287 -- stress tensor obtained from iteration_unit_cell 112 -- -0.0000029976 -0.0000000000 -0.0000010054 -0.0000000000 0.0000022647 0.0000000000 -0.0000010054 0.0000000000 -0.0000039687 -- current cps and pos -- 4.3072583746 5.3940855033 12.0639991531 0.3028127713 0.7500000000 0.2619641957 8.4239023152 5.3940855033 10.6368877685 0.5914721027 0.7500000000 0.2310532176 3.8244473809 1.7980285011 9.3180490944 0.2687887977 0.2500000000 0.2023455517 10.4945632113 1.7980285011 9.1375962073 0.7366215793 0.2500000000 0.1985407791 0.0778985607 1.7980285011 6.8591976019 0.0058622749 0.2500000000 0.1489042991 7.0053272719 1.7980285011 6.1935038319 0.4917148458 0.2500000000 0.1345700117 0.0061633277 5.3940855033 4.2056161218 0.0006766034 0.7500000000 0.0912977787 7.1445061609 5.3940855033 3.6132068152 0.5013269903 0.7500000000 0.0785579482 3.3813067767 5.3940855033 1.2967306639 0.2372408643 0.7500000000 0.0282071716 10.8956209385 5.3940855033 1.2924114412 0.7642961182 0.7500000000 0.0282402490 9.9117586537 1.7980285011 33.9898211776 0.6971872287 0.2500000000 0.7380358043 5.7951147131 1.7980285011 35.4169325622 0.4085278973 0.2500000000 0.7689467824 10.3945696474 5.3940855033 36.7357712363 0.7312112023 0.7500000000 0.7976544483 3.7244538169 5.3940855033 36.9162241234 0.2633784207 0.7500000000 0.8014592209 -0.1160497671 5.3940855033 39.2057087268 -0.0058622749 0.7500000000 0.8510957009 7.2136897564 5.3940855033 39.8603164987 0.5082851542 0.7500000000 0.8654299883 -0.0443145341 1.7980285011 41.8592902070 -0.0006766034 0.2500000000 0.9087022213 7.0745108673 1.7980285011 42.4406135155 0.4986730097 0.2500000000 0.9214420518 10.8377102516 1.7980285011 44.7570896667 0.7627591357 0.2500000000 0.9717928284 3.3233960897 1.7980285011 44.7614088895 0.2357038818 0.2500000000 0.9717597510 -- max. stress : 0.0000039687 -- -- force acting on the unit cell -- a_vector -0.0000427261 -0.0000000000 -0.0000142898 b_vector 0.0000000000 0.0000162883 0.0000000000 c_vector -0.0000461981 0.0000000000 -0.0001827796 !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0023927100 -0.0000000000 -0.0016798595 b_vector 0.0000000000 0.0041387680 -0.0000000000 c_vector -0.0054222121 -0.0000000000 -0.0174984282 max: 0.0174984282 -- new lattice -- a_vector 14.2547755246 -0.0000000000 -0.0127658575 b_vector -0.0000000000 7.1962527724 -0.0000000000 c_vector -0.0435734184 0.0000000000 46.0474079006 -- new cps and pos -- 4.3051134060 5.3971895793 12.0589065085 0.3028127713 0.7500000000 0.2619641957 8.4212342744 5.3971895793 10.6318511104 0.5914721027 0.7500000000 0.2310532176 3.8227070868 1.7990631931 9.3140568379 0.2687887977 0.2500000000 0.2023455517 10.4917241593 1.7990631931 9.1328846350 0.7366215793 0.2500000000 0.1985407791 0.0770771433 1.7990631931 6.8565821629 0.0058622749 0.2500000000 0.1489042991 7.0034210737 1.7990631931 6.1903230564 0.4917148458 0.2500000000 0.1345700117 0.0056666729 5.3971895793 4.2040174176 0.0006766034 0.7500000000 0.0912977787 7.1428806730 5.3971895793 3.6109900157 0.5013269903 0.7500000000 0.0785579482 3.3805861828 5.3971895793 1.2958385515 0.2372408643 0.7500000000 0.0282071716 10.8936390750 5.3971895793 1.2906333711 0.7642961182 0.7500000000 0.0282402490 9.9060887002 1.7990631931 33.9757355345 0.6971872287 0.2500000000 0.7380358043 5.7899678318 1.7990631931 35.4027909327 0.4085278973 0.2500000000 0.7689467824 10.3884950194 5.3971895793 36.7205852051 0.7312112023 0.7500000000 0.7976544483 3.7194779469 5.3971895793 36.9017574081 0.2633784207 0.7500000000 0.8014592209 -0.1206505617 5.3971895793 39.1908257377 -0.0058622749 0.7500000000 0.8510957009 7.2077810325 5.3971895793 39.8443189866 0.5082851542 0.7500000000 0.8654299883 -0.0492400913 1.7990631931 41.8433904830 -0.0006766034 0.2500000000 0.9087022213 7.0683214332 1.7990631931 42.4236520274 0.4986730097 0.2500000000 0.9214420518 10.8306159234 1.7990631931 44.7388034916 0.7627591357 0.2500000000 0.9717928284 3.3175630313 1.7990631931 44.7440086719 0.2357038818 0.2500000000 0.9717597510 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4408 0.0000 0.0001 14.2548 -0.0000 -0.0436 0.0000 0.8731 0.0000 -0.0000 7.1963 0.0000 0.0004 -0.0000 0.1365 -0.0128 -0.0000 46.0474 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.25478 a2= 7.19625 a3= 46.04743 a.u. a = 90.00000 b = 90.10553 g = 90.00000 deg. axis angle 19.08714 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4408 0.0000 0.0001 14.2548 -0.0000 -0.0436 0.0000 0.8731 0.0000 -0.0000 7.1963 0.0000 0.0004 -0.0000 0.1365 -0.0128 -0.0000 46.0474 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.305113406 5.397189579 12.058906509 0.000000000 2 8.421234274 5.397189579 10.631851110 0.000000000 3 3.822707087 1.799063193 9.314056838 0.000000000 4 10.491724159 1.799063193 9.132884635 0.000000000 5 0.077077143 1.799063193 6.856582163 0.000000000 6 7.003421074 1.799063193 6.190323056 0.000000000 7 0.005666673 5.397189579 4.204017418 0.000000000 8 7.142880673 5.397189579 3.610990016 0.000000000 9 3.380586183 5.397189579 1.295838551 0.000000000 10 10.893639075 5.397189579 1.290633371 0.000000000 11 9.906088700 1.799063193 33.975735535 0.000000000 12 5.789967832 1.799063193 35.402790933 0.000000000 13 10.388495019 5.397189579 36.720585205 0.000000000 14 3.719477947 5.397189579 36.901757408 0.000000000 15 -0.120650562 5.397189579 39.190825738 0.000000000 16 7.207781032 5.397189579 39.844318987 0.000000000 17 -0.049240091 1.799063193 41.843390483 0.000000000 18 7.068321433 1.799063193 42.423652027 0.000000000 19 10.830615923 1.799063193 44.738803492 0.000000000 20 3.317563031 1.799063193 44.744008672 0.000000000 === Symmetrized internal coordinates === 1 0.302812771 0.750000000 0.261964196 2 0.591472103 0.750000000 0.231053218 3 0.268788798 0.250000000 0.202345552 4 0.736621579 0.250000000 0.198540779 5 0.005862275 0.250000000 0.148904299 6 0.491714846 0.250000000 0.134570012 7 0.000676603 0.750000000 0.091297779 8 0.501326990 0.750000000 0.078557948 9 0.237240864 0.750000000 0.028207172 10 0.764296118 0.750000000 0.028240249 11 0.697187229 0.250000000 0.738035804 12 0.408527897 0.250000000 0.768946782 13 0.731211202 0.750000000 0.797654448 14 0.263378421 0.750000000 0.801459221 15 -0.005862275 0.750000000 0.851095701 16 0.508285154 0.750000000 0.865429988 17 -0.000676603 0.250000000 0.908702221 18 0.498673010 0.250000000 0.921442052 19 0.762759136 0.250000000 0.971792828 20 0.235703882 0.250000000 0.971759751 === Lattice parameters === a ,b ,c = 14.25478124 7.19625277 46.04742852 Bohr alpha,beta,gamma = 90.00000000 90.10552863 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 3.5981 0.0000 1.0000 0.0000 0.5000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 3.5981 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 59 KNXP,KNYP,KNZP = 19 10 59 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 59 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5115 40843 40843 !pwBS kgp_reduced = 40843 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40843 !kgp = 40843 !kgp_reduced = 40843 !|| ista_kngp, iend_kngp = 1, 2043, mp_kngp = 2043, kngp = 40843 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 795 n_rGpv = 19 10 59 mmdim = 38 20 118 !pwBS: g_list size = 38 20 118 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 122562816 129491712 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 129467136 129491072 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1101 -0.3274 0.0681 -0.2500 -0.3750 0.5000 0.5000 2 -0.1101 -0.1091 0.0681 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5127 5127 6393 !# JJT(=sum(iba)) = 10208 MEAN GRV = 3.99975285 !# pwbs kg_gamma = 0 ! iba( 1) = 5081, nbase( 5081, 1) = 6393 ! iba( 2) = 5127, nbase( 5127, 2) = 5767 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2043, mp_kgpm = 2043, kgpm = 40843 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5081 <> !|| ik = 2 iba( 2) = 5127 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002021334394 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2021334394D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40843 newldg = 13555 Ewald sum = 0.212915402270D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.90900 1 1 2 8 m_XC_cal_potential 0.08900 4 2 3 15 m_ES_Vnonlocal_W 0.03400 8 3 4 13 m_ES_WF_in_Rspace(1) 0.03000 42 4 5 11 betar_dot_Psi 0.03000 12 5 6 2 m_PP_vanderbilt_type 0.01900 2 6 7 10 modified_gram_schmidt 0.01600 4 7 8 26 m_Force_term_drv_of_flmt 0.01600 1 8 9 16 evolve_WFs_in_subspace 0.01500 2 9 10 4 m_PP_local_part 0.01300 1 10 11 12 energy_eigen_values 0.01000 4 11 12 22 m_CD_softpart 0.00700 1 12 13 23 m_CD_hardpart 0.00100 1 13 14 28 m_Force_term_Elocal_and_Epc 0.00100 1 14 15 30 m_CD_wd_chgq 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 4511 113 1 1 ---- TOTAL ENERGY FOR 4511 -TH ITER= -48.934458732792 edel = 0.296707D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.427875902975 HA= 223.365091192683 XC= -21.985631869036 LO= -532.447698229708 NL= 17.790501999955 EW= 212.915402270339 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1216, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 4511) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.22 6 1 2 17 decide_correction_vector 0.05700 21.84 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.09 54 3 4 15 m_ES_Vnonlocal_W 0.04000 15.33 8 4 5 20 prepare_Hloc_phi 0.03900 14.94 6 5 6 11 betar_dot_Psi 0.03100 11.88 10 6 7 8 m_XC_cal_potential 0.02400 9.20 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.36 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00800 3.07 6 9 10 22 m_CD_softpart 0.00800 3.07 1 10 Total cputime of ( 4511 )-th iteration 0.26100 / 978.470 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4512 113 1 2 ---- TOTAL ENERGY FOR 4512 -TH ITER= -76.120872951483 edel = -0.271864D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.674115548223 HA= 306.769587239097 XC= -24.246367290552 LO= -624.991528644875 NL= 20.757917926285 EW= 212.915402270339 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 184, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4513 113 1 3 ---- TOTAL ENERGY FOR 4513 -TH ITER= -77.737774522392 edel = -0.161690D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.655524863221 HA= 305.740963368291 XC= -24.370384120615 LO= -623.338881758150 NL= 19.659600854522 EW= 212.915402270339 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4514 113 1 4 ---- TOTAL ENERGY FOR 4514 -TH ITER= -78.189127452828 edel = -0.451353D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.194063565360 HA= 302.549396547731 XC= -24.267185922445 LO= -619.489867672453 NL= 18.909063758639 EW= 212.915402270339 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4515 113 1 5 ---- TOTAL ENERGY FOR 4515 -TH ITER= -78.434795112533 edel = -0.245668D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.320390653187 HA= 298.744257821651 XC= -23.956997612031 LO= -614.103287484583 NL= 17.645439238904 EW= 212.915402270339 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4516 113 1 6 ---- TOTAL ENERGY FOR 4516 -TH ITER= -78.464637901822 edel = -0.298428D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.311040131465 HA= 298.068730146096 XC= -23.951567920228 LO= -613.402331331099 NL= 17.594088801603 EW= 212.915402270339 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4517 113 1 7 ---- TOTAL ENERGY FOR 4517 -TH ITER= -78.524080407290 edel = -0.594425D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.303523962702 HA= 295.840272678772 XC= -23.949614581179 LO= -611.131383966508 NL= 17.497719228583 EW= 212.915402270339 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4518 113 1 8 ---- TOTAL ENERGY FOR 4518 -TH ITER= -78.538931818872 edel = -0.148514D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.262441308904 HA= 295.160732370877 XC= -23.934244041849 LO= -610.399424219857 NL= 17.456160492714 EW= 212.915402270339 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 10, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4519 113 1 9 ---- TOTAL ENERGY FOR 4519 -TH ITER= -78.575791142822 edel = -0.368593D-01 : SOLVER = SUBMAT + RMM3 KI= 30.166510685383 HA= 292.816786401184 XC= -23.897250294661 LO= -607.998349688506 NL= 17.421109483438 EW= 212.915402270339 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1226, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 4519) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04200 26.09 8 1 2 11 betar_dot_Psi 0.03000 18.63 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02600 16.15 36 3 4 8 m_XC_cal_potential 0.02300 14.29 2 4 5 16 evolve_WFs_in_subspace 0.01200 7.45 2 5 6 22 m_CD_softpart 0.00700 4.35 1 6 7 12 energy_eigen_values 0.00600 3.73 2 7 8 10 modified_gram_schmidt 0.00400 2.48 2 8 9 24 m_CD_convergence_check 0.00100 0.62 1 9 10 25 m_CD_mix_pulay 0.00100 0.62 1 10 Total cputime of ( 4519 )-th iteration 0.16100 / 980.467 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4520 113 1 10 ---- TOTAL ENERGY FOR 4520 -TH ITER= -78.589146467506 edel = -0.133553D-01 : SOLVER = SUBMAT + RMM3 KI= 30.115011221275 HA= 291.354409327934 XC= -23.878490250512 LO= -606.493518435807 NL= 17.398039399264 EW= 212.915402270339 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 611, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4521 113 1 11 ---- TOTAL ENERGY FOR 4521 -TH ITER= -78.593884003680 edel = -0.473754D-02 : SOLVER = SUBMAT + RMM3 KI= 30.117832219591 HA= 291.146723262706 XC= -23.879453471326 LO= -606.294967044002 NL= 17.400578759011 EW= 212.915402270339 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3376, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4522 113 1 12 ---- TOTAL ENERGY FOR 4522 -TH ITER= -78.597747131264 edel = -0.386313D-02 : SOLVER = SUBMAT + RMM3 KI= 30.113333649734 HA= 290.010033072762 XC= -23.877074305902 LO= -605.160701637928 NL= 17.401259819732 EW= 212.915402270339 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3979, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4523 113 1 13 ---- TOTAL ENERGY FOR 4523 -TH ITER= -78.603611193802 edel = -0.586406D-02 : SOLVER = SUBMAT + RMM3 KI= 30.079135097655 HA= 288.874596754316 XC= -23.863113865231 LO= -604.002586449323 NL= 17.392954998441 EW= 212.915402270339 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4190, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4524 113 1 14 ---- TOTAL ENERGY FOR 4524 -TH ITER= -78.603679095994 edel = -0.679022D-04 : SOLVER = SUBMAT + RMM3 KI= 30.049180617017 HA= 288.172292826665 XC= -23.850087908947 LO= -603.271785129482 NL= 17.381318228413 EW= 212.915402270339 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3322, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4525 113 1 15 ---- TOTAL ENERGY FOR 4525 -TH ITER= -78.604953380313 edel = -0.127428D-02 : SOLVER = SUBMAT + RMM3 KI= 30.044006865394 HA= 288.512399218646 XC= -23.849246355475 LO= -603.596302020762 NL= 17.368786641544 EW= 212.915402270339 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2220, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4526 113 1 16 ---- TOTAL ENERGY FOR 4526 -TH ITER= -78.604922687183 edel = 0.306931D-04 : SOLVER = SUBMAT + RMM3 KI= 30.040810241164 HA= 288.739886182671 XC= -23.848284609605 LO= -603.821412436814 NL= 17.368675665062 EW= 212.915402270339 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4527 113 1 17 ---- TOTAL ENERGY FOR 4527 -TH ITER= -78.604988451573 edel = -0.657644D-04 : SOLVER = SUBMAT + RMM3 KI= 30.040759935931 HA= 288.727155498873 XC= -23.848759926460 LO= -603.809949239181 NL= 17.370403008925 EW= 212.915402270339 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4528 113 1 18 ---- TOTAL ENERGY FOR 4528 -TH ITER= -78.605057152566 edel = -0.687010D-04 : SOLVER = SUBMAT + RMM3 KI= 30.036127803105 HA= 288.626365642061 XC= -23.846943479293 LO= -603.704597724052 NL= 17.368588335273 EW= 212.915402270339 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4529 113 1 19 ---- TOTAL ENERGY FOR 4529 -TH ITER= -78.605110800677 edel = -0.536481D-04 : SOLVER = SUBMAT + RMM3 KI= 30.034809419351 HA= 288.553770577084 XC= -23.846284803484 LO= -603.631769015934 NL= 17.368960751967 EW= 212.915402270339 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 4529) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 23.81 8 1 2 11 betar_dot_Psi 0.03300 19.64 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 16.67 36 3 4 8 m_XC_cal_potential 0.02400 14.29 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.33 2 5 6 22 m_CD_softpart 0.00700 4.17 1 6 7 10 modified_gram_schmidt 0.00500 2.98 2 7 8 12 energy_eigen_values 0.00500 2.98 2 8 9 25 m_CD_mix_pulay 0.00200 1.19 1 9 10 23 m_CD_hardpart 0.00100 0.60 1 10 Total cputime of ( 4529 )-th iteration 0.16800 / 982.091 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4530 113 1 20 ---- TOTAL ENERGY FOR 4530 -TH ITER= -78.605126812820 edel = -0.160121D-04 : SOLVER = SUBMAT + RMM3 KI= 30.032107698126 HA= 288.416592378729 XC= -23.845111322303 LO= -603.492026448054 NL= 17.367908610343 EW= 212.915402270339 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 4530) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.31 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03000 18.52 36 2 3 11 betar_dot_Psi 0.03000 18.52 10 3 4 8 m_XC_cal_potential 0.02300 14.20 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.02 2 5 6 22 m_CD_softpart 0.00700 4.32 1 6 7 12 energy_eigen_values 0.00600 3.70 2 7 8 10 modified_gram_schmidt 0.00400 2.47 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 10 25 m_CD_mix_pulay 0.00100 0.62 1 10 Total cputime of ( 4530 )-th iteration 0.16200 / 982.253 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4531 113 1 21 ---- TOTAL ENERGY FOR 4531 -TH ITER= -78.605130920386 edel = -0.410757D-05 : SOLVER = SUBMAT + RMM3 KI= 30.033235207829 HA= 288.426852386292 XC= -23.845582582040 LO= -603.503819952656 NL= 17.368781749850 EW= 212.915402270339 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4532 113 1 22 ---- TOTAL ENERGY FOR 4532 -TH ITER= -78.605132051516 edel = -0.113113D-05 : SOLVER = SUBMAT + RMM3 KI= 30.033194495663 HA= 288.424491744939 XC= -23.845537483596 LO= -603.501405595882 NL= 17.368722517020 EW= 212.915402270339 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4533 113 1 23 ---- TOTAL ENERGY FOR 4533 -TH ITER= -78.605133189898 edel = -0.113838D-05 : SOLVER = SUBMAT + RMM3 KI= 30.033442954895 HA= 288.435060510841 XC= -23.845646688713 LO= -603.512251568560 NL= 17.368859331298 EW= 212.915402270339 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4534 113 1 24 ---- TOTAL ENERGY FOR 4534 -TH ITER= -78.605133874809 edel = -0.684911D-06 : SOLVER = SUBMAT + RMM3 KI= 30.033622070354 HA= 288.447510663538 XC= -23.845716899738 LO= -603.524906132496 NL= 17.368954153193 EW= 212.915402270339 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4535 113 1 25 ---- TOTAL ENERGY FOR 4535 -TH ITER= -78.605134005188 edel = -0.130379D-06 : SOLVER = SUBMAT + RMM3 KI= 30.033562568028 HA= 288.449715875853 XC= -23.845690841109 LO= -603.527019892186 NL= 17.368896013886 EW= 212.915402270339 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4536 113 1 26 ---- TOTAL ENERGY FOR 4536 -TH ITER= -78.605134000103 edel = 0.508578D-08 : SOLVER = SUBMAT + RMM3 KI= 30.033600487793 HA= 288.456410874270 XC= -23.845702736455 LO= -603.533739986274 NL= 17.368895090224 EW= 212.915402270339 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4537 113 1 27 ---- TOTAL ENERGY FOR 4537 -TH ITER= -78.605134064661 edel = -0.645581D-07 : SOLVER = SUBMAT + RMM3 KI= 30.033607248540 HA= 288.454604840152 XC= -23.845706321872 LO= -603.531940634835 NL= 17.368898533014 EW= 212.915402270339 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4538 113 1 28 ---- TOTAL ENERGY FOR 4538 -TH ITER= -78.605134093181 edel = -0.285201D-07 : SOLVER = SUBMAT + RMM3 KI= 30.033549715816 HA= 288.451483100272 XC= -23.845683740828 LO= -603.528761681536 NL= 17.368876242756 EW= 212.915402270339 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4539 113 1 29 ---- TOTAL ENERGY FOR 4539 -TH ITER= -78.605134112039 edel = -0.188579D-07 : SOLVER = SUBMAT + RMM3 KI= 30.033547679825 HA= 288.451605962908 XC= -23.845682723215 LO= -603.528884580948 NL= 17.368877279052 EW= 212.915402270339 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4540 113 1 30 ---- TOTAL ENERGY FOR 4540 -TH ITER= -78.605134112417 edel = -0.378435D-09 : SOLVER = SUBMAT + RMM3 KI= 30.033533701164 HA= 288.450563540772 XC= -23.845676735921 LO= -603.527838310672 NL= 17.368881421900 EW= 212.915402270339 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.3784D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.963473271351D-03 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 4540 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 4 10.491724 1.799063 9.132885 -0.000169 0.000000 0.000948 0.000963 !forc 2 14 3.719478 5.397190 36.901757 0.000169 0.000000 -0.000948 0.000963 !forc 3 12 5.789968 1.799063 35.402791 -0.000214 0.000000 -0.000837 0.000864 !forc 4 2 8.421234 5.397190 10.631851 0.000214 0.000000 0.000837 0.000864 !forc 5 13 10.388495 5.397190 36.720585 0.000073 0.000000 -0.000762 0.000766 !forc 6 3 3.822707 1.799063 9.314057 -0.000073 0.000000 0.000762 0.000766 !forc 7 11 9.906089 1.799063 33.975736 -0.000099 0.000000 -0.000597 0.000606 !forc 8 1 4.305113 5.397190 12.058907 0.000099 0.000000 0.000597 0.000606 !forc 9 5 0.077077 1.799063 6.856582 -0.000298 0.000000 0.000401 0.000499 !forc 10 15 -0.120651 5.397190 39.190826 0.000298 0.000000 -0.000401 0.000499 STRESS TENSOR KI 0.0042093921 -0.0000000000 0.0000080156 -0.0000000000 0.0042277000 -0.0000000000 0.0000080156 -0.0000000000 0.0042793265 STRESS TENSOR G1 -0.0004179319 0.0000000000 -0.0000044587 0.0000000000 -0.0004163125 -0.0000000000 -0.0000044587 -0.0000000000 -0.0004278144 STRESS TENSOR G2 0.0002961588 -0.0000000000 0.0000029575 -0.0000000000 0.0002961114 0.0000000000 0.0000029575 0.0000000000 0.0003021128 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014248200 -0.0000000000 0.0000000000 -0.0000000000 -0.0014248200 -0.0000000000 0.0000000000 -0.0000000000 -0.0014248200 STRESS TENSOR XC -0.0015465930 -0.0000000000 -0.0000015012 -0.0000000000 -0.0015450210 -0.0000000000 -0.0000015012 -0.0000000000 -0.0015505216 STRESS TENSOR LO -0.1233501076 -0.0000000000 0.0009212993 -0.0000000000 -0.1252801942 -0.0000000000 0.0009212993 -0.0000000000 0.1189667918 STRESS TENSOR HA 0.0595558848 0.0000000000 -0.0002814387 0.0000000000 0.0603641613 0.0000000000 -0.0002814387 0.0000000000 -0.0588541286 STRESS TENSOR NL 0.0051566250 0.0000000000 -0.0000520364 0.0000000000 0.0051596821 -0.0000000000 -0.0000520364 -0.0000000000 0.0051268414 STRESS TENSOR EW 0.0559726058 0.0000000000 -0.0005949422 0.0000000000 0.0570741248 0.0000000000 -0.0005949422 0.0000000000 -0.0679717585 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000021929 0.0000000000 -0.0000006036 0.0000000000 0.0000004530 0.0000000000 -0.0000006036 0.0000000000 -0.0000034490 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000021929 0.0000000000 -0.0000006036 0.0000000000 0.0000004530 0.0000000000 -0.0000006036 0.0000000000 -0.0000034490 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.30511341 5.39718958 12.05890651 0.3028128 0.7500000 0.2619642 !ion 2 8.42123427 5.39718958 10.63185111 0.5914721 0.7500000 0.2310532 !ion 3 3.82270709 1.79906319 9.31405684 0.2687888 0.2500000 0.2023456 !ion 4 10.49172416 1.79906319 9.13288464 0.7366216 0.2500000 0.1985408 !ion 5 0.07707714 1.79906319 6.85658216 0.0058623 0.2500000 0.1489043 !ion 6 7.00342107 1.79906319 6.19032306 0.4917148 0.2500000 0.1345700 !ion 7 0.00566667 5.39718958 4.20401742 0.0006766 0.7500000 0.0912978 !ion 8 7.14288067 5.39718958 3.61099002 0.5013270 0.7500000 0.0785579 !ion 9 3.38058618 5.39718958 1.29583855 0.2372409 0.7500000 0.0282072 !ion 10 10.89363907 5.39718958 1.29063337 0.7642961 0.7500000 0.0282402 !ion 11 9.90608870 1.79906319 33.97573553 0.6971872 0.2500000 0.7380358 !ion 12 5.78996783 1.79906319 35.40279093 0.4085279 0.2500000 0.7689468 !ion 13 10.38849502 5.39718958 36.72058521 0.7312112 0.7500000 0.7976544 !ion 14 3.71947795 5.39718958 36.90175741 0.2633784 0.7500000 0.8014592 !ion 15 -0.12065056 5.39718958 39.19082574 -0.0058623 0.7500000 0.8510957 !ion 16 7.20778103 5.39718958 39.84431899 0.5082852 0.7500000 0.8654300 !ion 17 -0.04924009 1.79906319 41.84339048 -0.0006766 0.2500000 0.9087022 !ion 18 7.06832143 1.79906319 42.42365203 0.4986730 0.2500000 0.9214421 !ion 19 10.83061592 1.79906319 44.73880349 0.7627591 0.2500000 0.9717928 !ion 20 3.31756303 1.79906319 44.74400867 0.2357039 0.2500000 0.9717598 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05273921 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.005171 0.015824 0.022870 0.070354 0.081786 0.098158 ik = 2 0.029024 0.041808 0.048431 0.098118 0.099507 0.129311 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.04100 8 2 3 11 betar_dot_Psi 0.03000 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02400 36 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01400 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00400 2 8 9 10 modified_gram_schmidt 0.00400 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 28 m_Force_term_Elocal_and_Epc 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.302813 0.750000 0.261964 4.3051 5.3972 12.0589 1 1 1 !** 2 0.591472 0.750000 0.231053 8.4212 5.3972 10.6319 1 1 1 !** 3 0.268789 0.250000 0.202346 3.8227 1.7991 9.3141 1 1 1 !** 4 0.736622 0.250000 0.198541 10.4917 1.7991 9.1329 1 1 1 !** 5 0.005862 0.250000 0.148904 0.0771 1.7991 6.8566 1 1 1 !** 6 0.491715 0.250000 0.134570 7.0034 1.7991 6.1903 1 1 1 !** 7 0.000677 0.750000 0.091298 0.0057 5.3972 4.2040 1 1 1 !** 8 0.501327 0.750000 0.078558 7.1429 5.3972 3.6110 1 1 1 !** 9 0.237241 0.750000 0.028207 3.3806 5.3972 1.2958 1 1 1 !** 10 0.764296 0.750000 0.028240 10.8936 5.3972 1.2906 1 1 1 !** 11 0.697187 0.250000 0.738036 9.9061 1.7991 33.9757 1 1 1 !** 12 0.408528 0.250000 0.768947 5.7900 1.7991 35.4028 1 1 1 !** 13 0.731211 0.750000 0.797654 10.3885 5.3972 36.7206 1 1 1 !** 14 0.263378 0.750000 0.801459 3.7195 5.3972 36.9018 1 1 1 !** 15 -0.005862 0.750000 0.851096 -0.1207 5.3972 39.1908 1 1 1 !** 16 0.508285 0.750000 0.865430 7.2078 5.3972 39.8443 1 1 1 !** 17 -0.000677 0.250000 0.908702 -0.0492 1.7991 41.8434 1 1 1 !** 18 0.498673 0.250000 0.921442 7.0683 1.7991 42.4237 1 1 1 !** 19 0.762759 0.250000 0.971793 10.8306 1.7991 44.7388 1 1 1 !** 20 0.235704 0.250000 0.971760 3.3176 1.7991 44.7440 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2547755246 -0.0000000000 -0.0127658575 b_vector -0.0000000000 7.1962527724 -0.0000000000 c_vector -0.0435734184 0.0000000000 46.0474079006 -- stress tensor obtained from iteration_unit_cell 113 -- -0.0000021929 0.0000000000 -0.0000006036 0.0000000000 0.0000004530 0.0000000000 -0.0000006036 0.0000000000 -0.0000034490 -- current cps and pos -- 4.3051134060 5.3971895793 12.0589065085 0.3028127713 0.7500000000 0.2619641957 8.4212342744 5.3971895793 10.6318511104 0.5914721027 0.7500000000 0.2310532176 3.8227070868 1.7990631931 9.3140568379 0.2687887977 0.2500000000 0.2023455517 10.4917241593 1.7990631931 9.1328846350 0.7366215793 0.2500000000 0.1985407791 0.0770771433 1.7990631931 6.8565821629 0.0058622749 0.2500000000 0.1489042991 7.0034210737 1.7990631931 6.1903230564 0.4917148458 0.2500000000 0.1345700117 0.0056666729 5.3971895793 4.2040174176 0.0006766034 0.7500000000 0.0912977787 7.1428806730 5.3971895793 3.6109900157 0.5013269903 0.7500000000 0.0785579482 3.3805861828 5.3971895793 1.2958385515 0.2372408643 0.7500000000 0.0282071716 10.8936390750 5.3971895793 1.2906333711 0.7642961182 0.7500000000 0.0282402490 9.9060887002 1.7990631931 33.9757355345 0.6971872287 0.2500000000 0.7380358043 5.7899678318 1.7990631931 35.4027909327 0.4085278973 0.2500000000 0.7689467824 10.3884950194 5.3971895793 36.7205852051 0.7312112023 0.7500000000 0.7976544483 3.7194779469 5.3971895793 36.9017574081 0.2633784207 0.7500000000 0.8014592209 -0.1206505617 5.3971895793 39.1908257377 -0.0058622749 0.7500000000 0.8510957009 7.2077810325 5.3971895793 39.8443189866 0.5082851542 0.7500000000 0.8654299883 -0.0492400913 1.7990631931 41.8433904830 -0.0006766034 0.2500000000 0.9087022213 7.0683214332 1.7990631931 42.4236520274 0.4986730097 0.2500000000 0.9214420518 10.8306159234 1.7990631931 44.7388034916 0.7627591357 0.2500000000 0.9717928284 3.3175630313 1.7990631931 44.7440086719 0.2357038818 0.2500000000 0.9717597510 -- max. stress : 0.0000034490 -- -- force acting on the unit cell -- a_vector -0.0000312513 -0.0000000000 -0.0000085597 b_vector 0.0000000000 0.0000032598 0.0000000000 c_vector -0.0000276972 0.0000000000 -0.0001587899 !** WARNING dx dot dg is negative for history 5 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0014962415 -0.0000000000 -0.0009229399 b_vector 0.0000000000 0.0026762490 -0.0000000000 c_vector -0.0029739602 0.0000000000 -0.0155193364 max: 0.0155193364 -- new lattice -- a_vector 14.2532792831 -0.0000000000 -0.0136887975 b_vector -0.0000000000 7.1989290214 -0.0000000000 c_vector -0.0465473786 0.0000000000 46.0318885642 -- new cps and pos -- 4.3038812539 5.3991967660 12.0545615201 0.3028127713 0.7500000000 0.2619641957 8.4196621463 5.3991967660 10.6277194245 0.5914721027 0.7500000000 0.2310532176 3.8217031462 1.7997322553 9.3106684933 0.2687887977 0.2500000000 0.2023455517 10.4900315432 1.7997322553 9.1291235564 0.7366215793 0.2500000000 0.1985407791 0.0766255364 1.7997322553 6.8542658565 0.0058622749 0.2500000000 0.1489042991 7.0022851437 1.7997322553 6.1877807959 0.4917148458 0.2500000000 0.1345700117 0.0053941446 5.3991967660 4.2025999122 0.0006766034 0.7500000000 0.0912977787 7.1418969385 5.3991967660 3.6093081538 0.5013269903 0.7500000000 0.0785579482 3.3801473262 5.3991967660 1.2951818358 0.2372408643 0.7500000000 0.0282071716 10.8924115180 5.3991967660 1.2894897018 0.7642961182 0.7500000000 0.0282402490 9.9028506506 1.7997322553 33.9636382467 0.6971872287 0.2500000000 0.7380358043 5.7870697583 1.7997322553 35.3904803422 0.4085278973 0.2500000000 0.7689467824 10.3850287583 5.3991967660 36.7075312734 0.7312112023 0.7500000000 0.7976544483 3.7167003614 5.3991967660 36.8890762103 0.2633784207 0.7500000000 0.8014592209 -0.1231729151 5.3991967660 39.1776227077 -0.0058622749 0.7500000000 0.8510957009 7.2044467608 5.3991967660 39.8304189709 0.5082851542 0.7500000000 0.8654299883 -0.0519415232 1.7997322553 41.8292886521 -0.0006766034 0.2500000000 0.9087022213 7.0648349660 1.7997322553 42.4088916130 0.4986730097 0.2500000000 0.9214420518 10.8265845783 1.7997322553 44.7230179309 0.7627591357 0.2500000000 0.9717928284 3.3143203865 1.7997322553 44.7287100650 0.2357038818 0.2500000000 0.9717597510 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4408 0.0000 0.0001 14.2533 -0.0000 -0.0465 0.0000 0.8728 0.0000 -0.0000 7.1989 0.0000 0.0004 -0.0000 0.1365 -0.0137 -0.0000 46.0319 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.25329 a2= 7.19893 a3= 46.03191 a.u. a = 90.00000 b = 90.11296 g = 90.00000 deg. axis angle 19.09038 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4408 0.0000 0.0001 14.2533 -0.0000 -0.0465 0.0000 0.8728 0.0000 -0.0000 7.1989 0.0000 0.0004 -0.0000 0.1365 -0.0137 -0.0000 46.0319 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.303881254 5.399196766 12.054561520 0.000000000 2 8.419662146 5.399196766 10.627719425 0.000000000 3 3.821703146 1.799732255 9.310668493 0.000000000 4 10.490031543 1.799732255 9.129123556 0.000000000 5 0.076625536 1.799732255 6.854265856 0.000000000 6 7.002285144 1.799732255 6.187780796 0.000000000 7 0.005394145 5.399196766 4.202599912 0.000000000 8 7.141896939 5.399196766 3.609308154 0.000000000 9 3.380147326 5.399196766 1.295181836 0.000000000 10 10.892411518 5.399196766 1.289489702 0.000000000 11 9.902850651 1.799732255 33.963638247 0.000000000 12 5.787069758 1.799732255 35.390480342 0.000000000 13 10.385028758 5.399196766 36.707531273 0.000000000 14 3.716700361 5.399196766 36.889076210 0.000000000 15 -0.123172915 5.399196766 39.177622708 0.000000000 16 7.204446761 5.399196766 39.830418971 0.000000000 17 -0.051941523 1.799732255 41.829288652 0.000000000 18 7.064834966 1.799732255 42.408891613 0.000000000 19 10.826584578 1.799732255 44.723017931 0.000000000 20 3.314320387 1.799732255 44.728710065 0.000000000 === Symmetrized internal coordinates === 1 0.302812771 0.750000000 0.261964196 2 0.591472103 0.750000000 0.231053218 3 0.268788798 0.250000000 0.202345552 4 0.736621579 0.250000000 0.198540779 5 0.005862275 0.250000000 0.148904299 6 0.491714846 0.250000000 0.134570012 7 0.000676603 0.750000000 0.091297779 8 0.501326990 0.750000000 0.078557948 9 0.237240864 0.750000000 0.028207172 10 0.764296118 0.750000000 0.028240249 11 0.697187229 0.250000000 0.738035804 12 0.408527897 0.250000000 0.768946782 13 0.731211202 0.750000000 0.797654448 14 0.263378421 0.750000000 0.801459221 15 -0.005862275 0.750000000 0.851095701 16 0.508285154 0.750000000 0.865429988 17 -0.000676603 0.250000000 0.908702221 18 0.498673010 0.250000000 0.921442052 19 0.762759136 0.250000000 0.971792828 20 0.235703882 0.250000000 0.971759751 === Lattice parameters === a ,b ,c = 14.25328586 7.19892902 46.03191210 Bohr alpha,beta,gamma = 90.00000000 90.11296403 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 3.5995 0.0000 1.0000 0.0000 0.5000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 3.5995 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 59 KNXP,KNYP,KNZP = 19 10 59 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 59 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5111 40847 40847 !pwBS kgp_reduced = 40847 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40847 !kgp = 40847 !kgp_reduced = 40847 !|| ista_kngp, iend_kngp = 1, 2043, mp_kngp = 2043, kngp = 40847 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 795 n_rGpv = 19 10 59 mmdim = 38 20 118 !pwBS: g_list size = 38 20 118 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 58998464 59050816 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 59050944 82444800 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1101 -0.3273 0.0681 -0.2500 -0.3750 0.5000 0.5000 2 -0.1101 -0.1091 0.0681 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5127 5127 6387 !# JJT(=sum(iba)) = 10207 MEAN GRV = 3.99946250 !# pwbs kg_gamma = 0 ! iba( 1) = 5080, nbase( 5080, 1) = 6387 ! iba( 2) = 5127, nbase( 5127, 2) = 5767 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2043, mp_kgpm = 2043, kgpm = 40847 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5080 <> !|| ik = 2 iba( 2) = 5127 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002021476608 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2021476608D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40847 newldg = 13555 Ewald sum = 0.212734368773D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 16 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.89900 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 15 m_ES_Vnonlocal_W 0.04100 8 3 4 11 betar_dot_Psi 0.03600 12 4 5 13 m_ES_WF_in_Rspace(1) 0.02900 42 5 6 2 m_PP_vanderbilt_type 0.01900 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 16 evolve_WFs_in_subspace 0.01400 2 8 9 4 m_PP_local_part 0.01300 1 9 10 12 energy_eigen_values 0.00900 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00600 4 12 13 25 m_CD_mix_pulay 0.00100 1 13 14 14 m_ES_sort_eigen_values 0.00100 1 14 15 28 m_Force_term_Elocal_and_Epc 0.00100 1 15 16 30 m_CD_wd_chgq 0.00100 1 16 <> ---- iteration(total, unitcell, ionic, elelctronic) = 4541 114 1 1 ---- TOTAL ENERGY FOR 4541 -TH ITER= -48.901734087150 edel = 0.297034D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.389774683054 HA= 222.469159621284 XC= -21.968382725857 LO= -531.232422317305 NL= 17.705767879173 EW= 212.734368772501 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 843, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 4541) >> no id subroutine name time(sec) r(%) count no(2) 1 17 decide_correction_vector 0.05800 22.39 6 1 2 21 evolve_WFs_in_subspace 0.05800 22.39 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.22 54 3 4 15 m_ES_Vnonlocal_W 0.04200 16.22 8 4 5 20 prepare_Hloc_phi 0.03800 14.67 6 5 6 11 betar_dot_Psi 0.03200 12.36 10 6 7 8 m_XC_cal_potential 0.02300 8.88 2 7 8 16 evolve_WFs_in_subspace 0.01200 4.63 2 8 9 22 m_CD_softpart 0.00700 2.70 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.32 6 10 Total cputime of ( 4541 )-th iteration 0.25900 / 985.233 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4542 114 1 2 ---- TOTAL ENERGY FOR 4542 -TH ITER= -76.185793163007 edel = -0.272841D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.685869040761 HA= 304.528521480749 XC= -24.236528672684 LO= -622.656395632495 NL= 20.758371848162 EW= 212.734368772501 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 76, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4543 114 1 3 ---- TOTAL ENERGY FOR 4543 -TH ITER= -77.796848532813 edel = -0.161106D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.646817529931 HA= 303.956170241247 XC= -24.363046060449 LO= -621.417451378074 NL= 19.646292362031 EW= 212.734368772501 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4544 114 1 4 ---- TOTAL ENERGY FOR 4544 -TH ITER= -78.194129203742 edel = -0.397281D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.193646674617 HA= 302.153450296817 XC= -24.265431645476 LO= -618.913067221404 NL= 18.902903919202 EW= 212.734368772501 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4545 114 1 5 ---- TOTAL ENERGY FOR 4545 -TH ITER= -78.419863124309 edel = -0.225734D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.317175127560 HA= 298.968267573239 XC= -23.955388690974 LO= -614.121688844587 NL= 17.637402937952 EW= 212.734368772501 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4546 114 1 6 ---- TOTAL ENERGY FOR 4546 -TH ITER= -78.450594325597 edel = -0.307312D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.327189356764 HA= 298.348342822541 XC= -23.957242216530 LO= -613.511355598520 NL= 17.608102537647 EW= 212.734368772501 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4547 114 1 7 ---- TOTAL ENERGY FOR 4547 -TH ITER= -78.529024449119 edel = -0.784301D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.302017600243 HA= 295.437289937142 XC= -23.948940180661 LO= -610.552935823004 NL= 17.499175244660 EW= 212.734368772501 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4548 114 1 8 ---- TOTAL ENERGY FOR 4548 -TH ITER= -78.548175896724 edel = -0.191514D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.234097962228 HA= 294.507167951501 XC= -23.923984425611 LO= -609.536871888213 NL= 17.437045730871 EW= 212.734368772501 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 147, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4549 114 1 9 ---- TOTAL ENERGY FOR 4549 -TH ITER= -78.581453026680 edel = -0.332771D-01 : SOLVER = SUBMAT + RMM3 KI= 30.153873076860 HA= 292.166268850022 XC= -23.893200527881 LO= -607.153677690030 NL= 17.410914491849 EW= 212.734368772501 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1218, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 4549) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.15 8 1 2 11 betar_dot_Psi 0.03100 19.02 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 17.79 36 3 4 8 m_XC_cal_potential 0.02300 14.11 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.20 2 5 6 22 m_CD_softpart 0.00700 4.29 1 6 7 12 energy_eigen_values 0.00500 3.07 2 7 8 10 modified_gram_schmidt 0.00200 1.23 2 8 9 23 m_CD_hardpart 0.00100 0.61 1 9 Total cputime of ( 4549 )-th iteration 0.16300 / 987.224 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4550 114 1 10 ---- TOTAL ENERGY FOR 4550 -TH ITER= -78.592419408112 edel = -0.109664D-01 : SOLVER = SUBMAT + RMM3 KI= 30.114277645444 HA= 290.883318712905 XC= -23.878817013226 LO= -605.842238837980 NL= 17.396671312245 EW= 212.734368772501 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1310, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4551 114 1 11 ---- TOTAL ENERGY FOR 4551 -TH ITER= -78.596198252444 edel = -0.377884D-02 : SOLVER = SUBMAT + RMM3 KI= 30.116357128776 HA= 290.606941083318 XC= -23.878236386035 LO= -605.575174030206 NL= 17.399545179202 EW= 212.734368772501 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3366, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4552 114 1 12 ---- TOTAL ENERGY FOR 4552 -TH ITER= -78.598760950955 edel = -0.256270D-02 : SOLVER = SUBMAT + RMM3 KI= 30.110279746540 HA= 289.772419240710 XC= -23.875267453640 LO= -604.741519852500 NL= 17.400958595433 EW= 212.734368772501 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3523, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4553 114 1 13 ---- TOTAL ENERGY FOR 4553 -TH ITER= -78.603327752016 edel = -0.456680D-02 : SOLVER = SUBMAT + RMM3 KI= 30.083765971674 HA= 289.111386142793 XC= -23.864794037072 LO= -604.068677307055 NL= 17.400622705144 EW= 212.734368772501 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4231, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4554 114 1 14 ---- TOTAL ENERGY FOR 4554 -TH ITER= -78.603725772805 edel = -0.398021D-03 : SOLVER = SUBMAT + RMM3 KI= 30.054896783240 HA= 288.569035559509 XC= -23.852973902551 LO= -603.494570311146 NL= 17.385517325642 EW= 212.734368772501 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2980, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 4554) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04400 25.14 8 1 2 11 betar_dot_Psi 0.03600 20.57 10 2 3 13 m_ES_WF_in_Rspace(1) 0.03300 18.86 36 3 4 8 m_XC_cal_potential 0.02300 13.14 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.00 2 5 6 12 energy_eigen_values 0.00700 4.00 2 6 7 22 m_CD_softpart 0.00700 4.00 1 7 8 10 modified_gram_schmidt 0.00300 1.71 2 8 9 23 m_CD_hardpart 0.00100 0.57 1 9 10 25 m_CD_mix_pulay 0.00100 0.57 1 10 Total cputime of ( 4554 )-th iteration 0.17500 / 988.041 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4555 114 1 15 ---- TOTAL ENERGY FOR 4555 -TH ITER= -78.604745942130 edel = -0.102017D-02 : SOLVER = SUBMAT + RMM3 KI= 30.047889060186 HA= 288.677049968312 XC= -23.850901340633 LO= -603.586017638393 NL= 17.372865235896 EW= 212.734368772501 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2923, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 4555) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.31 8 1 2 11 betar_dot_Psi 0.03000 18.52 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 17.90 36 3 4 8 m_XC_cal_potential 0.02400 14.81 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.64 2 5 6 22 m_CD_softpart 0.00700 4.32 1 6 7 12 energy_eigen_values 0.00600 3.70 2 7 8 10 modified_gram_schmidt 0.00200 1.23 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 10 25 m_CD_mix_pulay 0.00100 0.62 1 10 Total cputime of ( 4555 )-th iteration 0.16200 / 988.203 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4556 114 1 16 ---- TOTAL ENERGY FOR 4556 -TH ITER= -78.604920239494 edel = -0.174297D-03 : SOLVER = SUBMAT + RMM3 KI= 30.039020548387 HA= 288.487453642471 XC= -23.847751420398 LO= -603.385024255322 NL= 17.367012472867 EW= 212.734368772501 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4557 114 1 17 ---- TOTAL ENERGY FOR 4557 -TH ITER= -78.605020782196 edel = -0.100543D-03 : SOLVER = SUBMAT + RMM3 KI= 30.040546151918 HA= 288.502671135926 XC= -23.848724652063 LO= -603.404860165971 NL= 17.370977975493 EW= 212.734368772501 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4558 114 1 18 ---- TOTAL ENERGY FOR 4558 -TH ITER= -78.605103678412 edel = -0.828962D-04 : SOLVER = SUBMAT + RMM3 KI= 30.035807195740 HA= 288.363244002064 XC= -23.846806605660 LO= -603.260315360243 NL= 17.368598317186 EW= 212.734368772501 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4559 114 1 19 ---- TOTAL ENERGY FOR 4559 -TH ITER= -78.605121540114 edel = -0.178617D-04 : SOLVER = SUBMAT + RMM3 KI= 30.035402675018 HA= 288.330069156620 XC= -23.846479593155 LO= -603.228143173939 NL= 17.369660622841 EW= 212.734368772501 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4560 114 1 20 ---- TOTAL ENERGY FOR 4560 -TH ITER= -78.605128094776 edel = -0.655466D-05 : SOLVER = SUBMAT + RMM3 KI= 30.033529182840 HA= 288.252570663048 XC= -23.845643193155 LO= -603.148636879265 NL= 17.368683359256 EW= 212.734368772501 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 4560) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 22.86 8 1 2 11 betar_dot_Psi 0.03300 18.86 10 2 3 13 m_ES_WF_in_Rspace(1) 0.03200 18.29 36 3 4 8 m_XC_cal_potential 0.03000 17.14 2 4 5 16 evolve_WFs_in_subspace 0.01300 7.43 2 5 6 22 m_CD_softpart 0.01100 6.29 1 6 7 12 energy_eigen_values 0.00600 3.43 2 7 8 10 modified_gram_schmidt 0.00400 2.29 2 8 9 23 m_CD_hardpart 0.00100 0.57 1 9 10 25 m_CD_mix_pulay 0.00100 0.57 1 10 Total cputime of ( 4560 )-th iteration 0.17500 / 989.023 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4561 114 1 21 ---- TOTAL ENERGY FOR 4561 -TH ITER= -78.605129573477 edel = -0.147870D-05 : SOLVER = SUBMAT + RMM3 KI= 30.033755021802 HA= 288.247558068677 XC= -23.845773070575 LO= -603.143836645283 NL= 17.368798279401 EW= 212.734368772501 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 4561) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 24.69 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03100 19.14 36 2 3 11 betar_dot_Psi 0.03000 18.52 10 3 4 8 m_XC_cal_potential 0.02400 14.81 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.64 2 5 6 22 m_CD_softpart 0.00700 4.32 1 6 7 12 energy_eigen_values 0.00600 3.70 2 7 8 10 modified_gram_schmidt 0.00300 1.85 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 10 25 m_CD_mix_pulay 0.00100 0.62 1 10 Total cputime of ( 4561 )-th iteration 0.16200 / 989.185 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4562 114 1 22 ---- TOTAL ENERGY FOR 4562 -TH ITER= -78.605130922865 edel = -0.134939D-05 : SOLVER = SUBMAT + RMM3 KI= 30.034019159461 HA= 288.252801354365 XC= -23.845856447644 LO= -603.149444296598 NL= 17.368980535050 EW= 212.734368772501 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4563 114 1 23 ---- TOTAL ENERGY FOR 4563 -TH ITER= -78.605131586354 edel = -0.663488D-06 : SOLVER = SUBMAT + RMM3 KI= 30.034057641068 HA= 288.256985358339 XC= -23.845872799251 LO= -603.153663002538 NL= 17.368992443528 EW= 212.734368772501 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4564 114 1 24 ---- TOTAL ENERGY FOR 4564 -TH ITER= -78.605132207894 edel = -0.621540D-06 : SOLVER = SUBMAT + RMM3 KI= 30.034128389335 HA= 288.273481253795 XC= -23.845901411282 LO= -603.170206475162 NL= 17.368997262920 EW= 212.734368772501 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4565 114 1 25 ---- TOTAL ENERGY FOR 4565 -TH ITER= -78.605132311346 edel = -0.103452D-06 : SOLVER = SUBMAT + RMM3 KI= 30.034043204515 HA= 288.273582089063 XC= -23.845866581524 LO= -603.170212000430 NL= 17.368952204530 EW= 212.734368772501 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4566 114 1 26 ---- TOTAL ENERGY FOR 4566 -TH ITER= -78.605132366030 edel = -0.546846D-07 : SOLVER = SUBMAT + RMM3 KI= 30.033976788087 HA= 288.270364057642 XC= -23.845840656735 LO= -603.166911226979 NL= 17.368909899453 EW= 212.734368772501 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4567 114 1 27 ---- TOTAL ENERGY FOR 4567 -TH ITER= -78.605132400088 edel = -0.340575D-07 : SOLVER = SUBMAT + RMM3 KI= 30.033994102374 HA= 288.271400247583 XC= -23.845845337985 LO= -603.167974033265 NL= 17.368923848704 EW= 212.734368772501 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4568 114 1 28 ---- TOTAL ENERGY FOR 4568 -TH ITER= -78.605132416456 edel = -0.163680D-07 : SOLVER = SUBMAT + RMM3 KI= 30.033987258830 HA= 288.270784781237 XC= -23.845842289342 LO= -603.167356287253 NL= 17.368925347572 EW= 212.734368772501 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4569 114 1 29 ---- TOTAL ENERGY FOR 4569 -TH ITER= -78.605132433852 edel = -0.173963D-07 : SOLVER = SUBMAT + RMM3 KI= 30.033980006175 HA= 288.270225240702 XC= -23.845838780457 LO= -603.166791353609 NL= 17.368923680836 EW= 212.734368772501 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4570 114 1 30 ---- TOTAL ENERGY FOR 4570 -TH ITER= -78.605132433128 edel = 0.723787D-09 : SOLVER = SUBMAT + RMM3 KI= 30.033981574532 HA= 288.270109637414 XC= -23.845839053605 LO= -603.166682415410 NL= 17.368929051440 EW= 212.734368772501 PC= 0.000000000000 EN= 0.000000000000 edeltb = 0.7238D-09 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 4570 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 4 10.490032 1.799732 9.129124 -0.000194 0.000000 0.001054 0.001072 !forc 2 14 3.716700 5.399197 36.889076 0.000194 0.000000 -0.001054 0.001072 !forc 3 12 5.787070 1.799732 35.390480 -0.000297 0.000000 -0.000853 0.000903 !forc 4 2 8.419662 5.399197 10.627719 0.000297 0.000000 0.000853 0.000903 !forc 5 13 10.385029 5.399197 36.707531 0.000077 0.000000 -0.000856 0.000859 !forc 6 3 3.821703 1.799732 9.310668 -0.000077 0.000000 0.000856 0.000859 !forc 7 11 9.902851 1.799732 33.963638 -0.000098 0.000000 -0.000612 0.000620 !forc 8 1 4.303881 5.399197 12.054562 0.000098 0.000000 0.000612 0.000620 !forc 9 7 0.005394 5.399197 4.202600 0.000082 0.000000 0.000582 0.000587 !forc 10 17 -0.051942 1.799732 41.829289 -0.000082 0.000000 -0.000582 0.000587 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 40847 newldg = 13555 Ewald sum = 0.212543988159D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 4570) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 19.62 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03700 17.70 42 2 3 11 betar_dot_Psi 0.03600 17.22 12 3 4 8 m_XC_cal_potential 0.03500 16.75 3 4 5 26 m_Force_term_drv_of_flmt 0.01600 7.66 1 5 6 16 evolve_WFs_in_subspace 0.01400 6.70 2 6 7 12 energy_eigen_values 0.01200 5.74 4 7 8 22 m_CD_softpart 0.00700 3.35 1 8 9 10 modified_gram_schmidt 0.00400 1.91 4 9 10 23 m_CD_hardpart 0.00100 0.48 1 10 Total cputime of ( 4570 )-th iteration 0.20900 / 990.685 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4571 114 2 1 ---- TOTAL ENERGY FOR 4571 -TH ITER= -78.605157987384 edel = -0.255543D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.031208787651 HA= 288.075628874273 XC= -23.844665116088 LO= -602.779358092707 NL= 17.368039400968 EW= 212.543988158519 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 4571) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05900 22.69 6 1 2 17 decide_correction_vector 0.05800 22.31 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 16.54 54 3 4 15 m_ES_Vnonlocal_W 0.04200 16.15 8 4 5 20 prepare_Hloc_phi 0.03700 14.23 6 5 6 11 betar_dot_Psi 0.03100 11.92 10 6 7 8 m_XC_cal_potential 0.02400 9.23 2 7 8 16 evolve_WFs_in_subspace 0.01200 4.62 2 8 9 22 m_CD_softpart 0.00800 3.08 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.69 6 10 Total cputime of ( 4571 )-th iteration 0.26000 / 990.945 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4572 114 2 2 ---- TOTAL ENERGY FOR 4572 -TH ITER= -78.605158021410 edel = -0.340263D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.031129245881 HA= 288.069021483746 XC= -23.844640044336 LO= -602.772774475135 NL= 17.368117609915 EW= 212.543988158519 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4573 114 2 3 ---- TOTAL ENERGY FOR 4573 -TH ITER= -78.605158181021 edel = -0.159611D-06 : SOLVER = SUBMAT + RMM3 KI= 30.031184346941 HA= 288.072189795927 XC= -23.844665156574 LO= -602.776012093910 NL= 17.368156768075 EW= 212.543988158519 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 8 Subroutines ( 4573) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.62 8 1 2 11 betar_dot_Psi 0.03100 19.37 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02500 15.63 36 3 4 8 m_XC_cal_potential 0.02400 15.00 2 4 5 16 evolve_WFs_in_subspace 0.01200 7.50 2 5 6 22 m_CD_softpart 0.00700 4.38 1 6 7 10 modified_gram_schmidt 0.00400 2.50 2 7 8 12 energy_eigen_values 0.00400 2.50 2 8 Total cputime of ( 4573 )-th iteration 0.16000 / 991.366 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4574 114 2 4 ---- TOTAL ENERGY FOR 4574 -TH ITER= -78.605158285508 edel = -0.104487D-06 : SOLVER = SUBMAT + RMM3 KI= 30.031224736260 HA= 288.075202779906 XC= -23.844679777989 LO= -602.779068026556 NL= 17.368173844351 EW= 212.543988158519 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4575 114 2 5 ---- TOTAL ENERGY FOR 4575 -TH ITER= -78.605158360497 edel = -0.749894D-07 : SOLVER = SUBMAT + RMM3 KI= 30.031296213702 HA= 288.081074936332 XC= -23.844707872997 LO= -602.785026020681 NL= 17.368216224628 EW= 212.543988158519 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4576 114 2 6 ---- TOTAL ENERGY FOR 4576 -TH ITER= -78.605158367145 edel = -0.664794D-08 : SOLVER = SUBMAT + RMM3 KI= 30.031292389555 HA= 288.081046879820 XC= -23.844705180046 LO= -602.784998369742 NL= 17.368217754748 EW= 212.543988158519 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4577 114 2 7 ---- TOTAL ENERGY FOR 4577 -TH ITER= -78.605158364171 edel = 0.297413D-08 : SOLVER = SUBMAT + RMM3 KI= 30.031295300697 HA= 288.081299512110 XC= -23.844705833067 LO= -602.785258338238 NL= 17.368222835808 EW= 212.543988158519 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4578 114 2 8 ---- TOTAL ENERGY FOR 4578 -TH ITER= -78.605158368029 edel = -0.385837D-08 : SOLVER = SUBMAT + RMM3 KI= 30.031297151461 HA= 288.081397764015 XC= -23.844706411005 LO= -602.785358735719 NL= 17.368223704699 EW= 212.543988158519 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 4578) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 24.40 8 1 2 11 betar_dot_Psi 0.03100 18.45 10 2 3 13 m_ES_WF_in_Rspace(1) 0.03000 17.86 36 3 4 8 m_XC_cal_potential 0.02800 16.67 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.33 2 5 6 22 m_CD_softpart 0.00800 4.76 1 6 7 12 energy_eigen_values 0.00600 3.57 2 7 8 10 modified_gram_schmidt 0.00300 1.79 2 8 9 23 m_CD_hardpart 0.00100 0.60 1 9 Total cputime of ( 4578 )-th iteration 0.16800 / 992.178 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4579 114 2 9 ---- TOTAL ENERGY FOR 4579 -TH ITER= -78.605158368072 edel = -0.422204D-10 : SOLVER = SUBMAT + RMM3 KI= 30.031299319753 HA= 288.081343075658 XC= -23.844707047893 LO= -602.785307723433 NL= 17.368225849324 EW= 212.543988158519 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.4222D-10 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.896969524400D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 4579 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 2 8.420700 5.399197 10.630706 0.000139 0.000000 0.000886 0.000897 !forc 2 12 5.786032 1.799732 35.387494 -0.000139 0.000000 -0.000886 0.000897 !forc 3 4 10.489354 1.799732 9.132814 -0.000104 0.000000 0.000828 0.000834 !forc 4 14 3.717378 5.399197 36.885386 0.000104 0.000000 -0.000828 0.000834 !forc 5 13 10.385297 5.399197 36.704537 0.000104 0.000000 -0.000641 0.000649 !forc 6 3 3.821435 1.799732 9.313663 -0.000104 0.000000 0.000641 0.000649 !forc 7 11 9.902506 1.799732 33.961495 -0.000127 0.000000 -0.000629 0.000641 !forc 8 1 4.304226 5.399197 12.056704 0.000127 0.000000 0.000629 0.000641 !forc 9 5 0.075475 1.799732 6.855461 -0.000245 0.000000 0.000535 0.000589 !forc 10 15 -0.122022 5.399197 39.176428 0.000245 0.000000 -0.000535 0.000589 STRESS TENSOR KI 0.0042101317 -0.0000000000 0.0000081986 -0.0000000000 0.0042265964 0.0000000000 0.0000081986 0.0000000000 0.0042796391 STRESS TENSOR G1 -0.0004180124 0.0000000000 -0.0000044618 0.0000000000 -0.0004163563 0.0000000000 -0.0000044618 0.0000000000 -0.0004279085 STRESS TENSOR G2 0.0002962109 -0.0000000000 0.0000029601 -0.0000000000 0.0002961361 -0.0000000000 0.0000029601 -0.0000000000 0.0003021732 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014248388 0.0000000000 0.0000000000 0.0000000000 -0.0014248388 0.0000000000 0.0000000000 0.0000000000 -0.0014248388 STRESS TENSOR XC -0.0015466403 0.0000000000 -0.0000015017 0.0000000000 -0.0015450590 0.0000000000 -0.0000015017 0.0000000000 -0.0015505741 STRESS TENSOR LO -0.1232013563 0.0000000000 0.0009365651 0.0000000000 -0.1251333739 0.0000000000 0.0009365651 0.0000000000 0.1188194758 STRESS TENSOR HA 0.0594827163 -0.0000000000 -0.0002887459 -0.0000000000 0.0602900031 -0.0000000000 -0.0002887459 -0.0000000000 -0.0587807091 STRESS TENSOR NL 0.0051564039 -0.0000000000 -0.0000521201 -0.0000000000 0.0051602144 0.0000000000 -0.0000521201 0.0000000000 0.0051269006 STRESS TENSOR EW 0.0558963884 -0.0000000000 -0.0006029826 -0.0000000000 0.0570013891 -0.0000000000 -0.0006029826 -0.0000000000 -0.0678982693 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000023564 0.0000000000 -0.0000005865 0.0000000000 -0.0000002298 -0.0000000000 -0.0000005865 -0.0000000000 -0.0000035369 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000023564 0.0000000000 -0.0000005865 0.0000000000 -0.0000002298 -0.0000000000 -0.0000005865 -0.0000000000 -0.0000035369 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.30422564 5.39919677 12.05670449 0.3028371 0.7500000 0.2620108 !ion 2 8.42070015 5.39919677 10.63070620 0.5915451 0.7500000 0.2311181 !ion 3 3.82143491 1.79973226 9.31366275 0.2687702 0.2500000 0.2024106 !ion 4 10.48935370 1.79973226 9.13281355 0.7365743 0.2500000 0.1986209 !ion 5 0.07547507 1.79973226 6.85546073 0.0057816 0.2500000 0.1489302 !ion 6 7.00165169 1.79973226 6.18834101 0.4916704 0.2500000 0.1345822 !ion 7 0.00567953 5.39919677 4.20463535 0.0006968 0.7500000 0.0913420 !ion 8 7.14191687 5.39919677 3.61113101 0.5013285 0.7500000 0.0785975 !ion 9 3.37956189 5.39919677 1.29453919 0.2371997 0.7500000 0.0281932 !ion 10 10.89212226 5.39919677 1.28905664 0.7642758 0.7500000 0.0282308 !ion 11 9.90250626 1.79973226 33.96149528 0.6971629 0.2500000 0.7379892 !ion 12 5.78603176 1.79973226 35.38749356 0.4084549 0.2500000 0.7688819 !ion 13 10.38529700 5.39919677 36.70453702 0.7312298 0.7500000 0.7975894 !ion 14 3.71737821 5.39919677 36.88538621 0.2634257 0.7500000 0.8013791 !ion 15 -0.12202245 5.39919677 39.17642784 -0.0057816 0.7500000 0.8510698 !ion 16 7.20508021 5.39919677 39.82985875 0.5083296 0.7500000 0.8654178 !ion 17 -0.05222691 1.79973226 41.82725322 -0.0006968 0.2500000 0.9086580 !ion 18 7.06481503 1.79973226 42.40706876 0.4986715 0.2500000 0.9214025 !ion 19 10.82717001 1.79973226 44.72366057 0.7628003 0.2500000 0.9718068 !ion 20 3.31460964 1.79973226 44.72914313 0.2357242 0.2500000 0.9717692 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05284077 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.005236 0.015885 0.022928 0.070390 0.081815 0.098190 ik = 2 0.029087 0.041860 0.048476 0.098074 0.099461 0.129271 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.04000 8 2 3 11 betar_dot_Psi 0.03100 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02800 36 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01300 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00400 2 8 9 10 modified_gram_schmidt 0.00400 2 9 10 9 m_ESlhxc_potential 0.00100 1 10 11 30 m_CD_wd_chgq 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.302837 0.750000 0.262011 4.3042 5.3992 12.0567 1 1 1 !** 2 0.591545 0.750000 0.231118 8.4207 5.3992 10.6307 1 1 1 !** 3 0.268770 0.250000 0.202411 3.8214 1.7997 9.3137 1 1 1 !** 4 0.736574 0.250000 0.198621 10.4894 1.7997 9.1328 1 1 1 !** 5 0.005782 0.250000 0.148930 0.0755 1.7997 6.8555 1 1 1 !** 6 0.491670 0.250000 0.134582 7.0017 1.7997 6.1883 1 1 1 !** 7 0.000697 0.750000 0.091342 0.0057 5.3992 4.2046 1 1 1 !** 8 0.501329 0.750000 0.078598 7.1419 5.3992 3.6111 1 1 1 !** 9 0.237200 0.750000 0.028193 3.3796 5.3992 1.2945 1 1 1 !** 10 0.764276 0.750000 0.028231 10.8921 5.3992 1.2891 1 1 1 !** 11 0.697163 0.250000 0.737989 9.9025 1.7997 33.9615 1 1 1 !** 12 0.408455 0.250000 0.768882 5.7860 1.7997 35.3875 1 1 1 !** 13 0.731230 0.750000 0.797589 10.3853 5.3992 36.7045 1 1 1 !** 14 0.263426 0.750000 0.801379 3.7174 5.3992 36.8854 1 1 1 !** 15 -0.005782 0.750000 0.851070 -0.1220 5.3992 39.1764 1 1 1 !** 16 0.508330 0.750000 0.865418 7.2051 5.3992 39.8299 1 1 1 !** 17 -0.000697 0.250000 0.908658 -0.0522 1.7997 41.8273 1 1 1 !** 18 0.498671 0.250000 0.921402 7.0648 1.7997 42.4071 1 1 1 !** 19 0.762800 0.250000 0.971807 10.8272 1.7997 44.7237 1 1 1 !** 20 0.235724 0.250000 0.971769 3.3146 1.7997 44.7291 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2532792831 -0.0000000000 -0.0136887975 b_vector -0.0000000000 7.1989290214 -0.0000000000 c_vector -0.0465473786 0.0000000000 46.0318885642 -- stress tensor obtained from iteration_unit_cell 114 -- -0.0000023564 0.0000000000 -0.0000005865 0.0000000000 -0.0000002298 -0.0000000000 -0.0000005865 -0.0000000000 -0.0000035369 -- current cps and pos -- 4.3042256419 5.3991967660 12.0567044861 0.3028370854 0.7500000000 0.2620107568 8.4207001481 5.3991967660 10.6307062018 0.5915451401 0.7500000000 0.2311181243 3.8214349086 1.7997322553 9.3136627494 0.2687701907 0.2500000000 0.2024105936 10.4893536967 1.7997322553 9.1328135529 0.7365742838 0.2500000000 0.1986209268 0.0754750735 1.7997322553 6.8554607263 0.0057816439 0.2500000000 0.1489302326 7.0016516902 1.7997322553 6.1883410133 0.4916704429 0.2500000000 0.1345821687 0.0056795321 5.3991967660 4.2046353482 0.0006967704 0.7500000000 0.0913420026 7.1419168747 5.3991967660 3.6111310087 0.5013285183 0.7500000000 0.0785975485 3.3795618926 5.3991967660 1.2945391947 0.2371997451 0.7500000000 0.0281931986 10.8921222620 5.3991967660 1.2890566376 0.7642757934 0.7500000000 0.0282308351 9.9025062626 1.7997322553 33.9614952806 0.6971629146 0.2500000000 0.7379892432 5.7860317564 1.7997322553 35.3874935650 0.4084548599 0.2500000000 0.7688818757 10.3852969959 5.3991967660 36.7045370174 0.7312298093 0.7500000000 0.7975894064 3.7173782078 5.3991967660 36.8853862138 0.2634257162 0.7500000000 0.8013790732 -0.1220224522 5.3991967660 39.1764278379 -0.0057816439 0.7500000000 0.8510697674 7.2050802143 5.3991967660 39.8298587535 0.5083295571 0.7500000000 0.8654178313 -0.0522269107 1.7997322553 41.8272532161 -0.0006967704 0.2500000000 0.9086579974 7.0648150298 1.7997322553 42.4070687581 0.4986714817 0.2500000000 0.9214024515 10.8271700119 1.7997322553 44.7236605720 0.7628002549 0.2500000000 0.9718068014 3.3146096425 1.7997322553 44.7291431291 0.2357242066 0.2500000000 0.9717691649 -- max. stress : 0.0000035369 -- -- force acting on the unit cell -- a_vector -0.0000335778 0.0000000000 -0.0000083112 b_vector 0.0000000000 -0.0000016545 0.0000000000 c_vector -0.0000268883 -0.0000000000 -0.0001627836 !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0015598014 -0.0000000000 -0.0009683941 b_vector 0.0000000000 0.0027617605 -0.0000000000 c_vector -0.0031209157 -0.0000000000 -0.0157404402 max: 0.0157404402 -- new lattice -- a_vector 14.2517194818 -0.0000000000 -0.0146571916 b_vector -0.0000000000 7.2016907819 -0.0000000000 c_vector -0.0496682943 0.0000000000 46.0161481240 -- new cps and pos -- 4.3029355628 5.4012680864 12.0522870558 0.3028370854 0.7500000000 0.2620107568 8.4190561550 5.4012680864 10.6264954520 0.5915451401 0.7500000000 0.2311181243 3.8203839741 1.8004226955 9.3102164420 0.2687701907 0.2500000000 0.2024105936 10.4875849080 1.8004226955 9.1289738779 0.7365742838 0.2500000000 0.1986209268 0.0750012566 1.8004226955 6.8531109000 0.0057816439 0.2500000000 0.1489302326 7.0004647624 1.8004226955 6.1857465000 0.4916704429 0.2500000000 0.1345821687 0.0053933746 5.4012680864 4.2031969101 0.0006967704 0.7500000000 0.0913420026 7.1408896055 5.4012680864 3.6094083651 0.5013285183 0.7500000000 0.0785975485 3.3791039195 5.4012680864 1.2938657185 0.2371997451 0.7500000000 0.0281931986 10.8908420375 5.4012680864 1.2878721517 0.7642757934 0.7500000000 0.0282308351 9.8991156247 1.8004226955 33.9492038766 0.6971629146 0.2500000000 0.7379892432 5.7829950325 1.8004226955 35.3749954805 0.4084548599 0.2500000000 0.7688818757 10.3816672134 5.4012680864 36.6912744904 0.7312298093 0.7500000000 0.7975894064 3.7144662795 5.4012680864 36.8725170546 0.2634257162 0.7500000000 0.8013790732 -0.1246695509 5.4012680864 39.1630372240 -0.0057816439 0.7500000000 0.8510697674 7.2015864251 5.4012680864 39.8157444325 0.5083295571 0.7500000000 0.8654178313 -0.0550616689 1.8004226955 41.8129512139 -0.0006967704 0.2500000000 0.9086579974 7.0611615820 1.8004226955 42.3920825674 0.4986714817 0.2500000000 0.9214024515 10.8229472680 1.8004226955 44.7076252139 0.7628002549 0.2500000000 0.9718068014 3.3112091500 1.8004226955 44.7136187808 0.2357242066 0.2500000000 0.9717691649 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4409 0.0000 0.0001 14.2517 -0.0000 -0.0497 0.0000 0.8725 0.0000 -0.0000 7.2017 0.0000 0.0005 -0.0000 0.1365 -0.0147 -0.0000 46.0161 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.25173 a2= 7.20169 a3= 46.01617 a.u. a = 90.00000 b = 90.12077 g = 90.00000 deg. axis angle 19.09355 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4409 0.0000 0.0001 14.2517 -0.0000 -0.0497 0.0000 0.8725 0.0000 -0.0000 7.2017 0.0000 0.0005 -0.0000 0.1365 -0.0147 -0.0000 46.0161 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.302935563 5.401268086 12.052287056 0.000000000 2 8.419056155 5.401268086 10.626495452 0.000000000 3 3.820383974 1.800422695 9.310216442 0.000000000 4 10.487584908 1.800422695 9.128973878 0.000000000 5 0.075001257 1.800422695 6.853110900 0.000000000 6 7.000464762 1.800422695 6.185746500 0.000000000 7 0.005393375 5.401268086 4.203196910 0.000000000 8 7.140889605 5.401268086 3.609408365 0.000000000 9 3.379103920 5.401268086 1.293865719 0.000000000 10 10.890842038 5.401268086 1.287872152 0.000000000 11 9.899115625 1.800422695 33.949203877 0.000000000 12 5.782995032 1.800422695 35.374995480 0.000000000 13 10.381667213 5.401268086 36.691274490 0.000000000 14 3.714466279 5.401268086 36.872517055 0.000000000 15 -0.124669551 5.401268086 39.163037224 0.000000000 16 7.201586425 5.401268086 39.815744432 0.000000000 17 -0.055061669 1.800422695 41.812951214 0.000000000 18 7.061161582 1.800422695 42.392082567 0.000000000 19 10.822947268 1.800422695 44.707625214 0.000000000 20 3.311209150 1.800422695 44.713618781 0.000000000 === Symmetrized internal coordinates === 1 0.302837085 0.750000000 0.262010757 2 0.591545140 0.750000000 0.231118124 3 0.268770191 0.250000000 0.202410594 4 0.736574284 0.250000000 0.198620927 5 0.005781644 0.250000000 0.148930233 6 0.491670443 0.250000000 0.134582169 7 0.000696770 0.750000000 0.091342003 8 0.501328518 0.750000000 0.078597548 9 0.237199745 0.750000000 0.028193199 10 0.764275793 0.750000000 0.028230835 11 0.697162915 0.250000000 0.737989243 12 0.408454860 0.250000000 0.768881876 13 0.731229809 0.750000000 0.797589406 14 0.263425716 0.750000000 0.801379073 15 -0.005781644 0.750000000 0.851069767 16 0.508329557 0.750000000 0.865417831 17 -0.000696770 0.250000000 0.908657997 18 0.498671482 0.250000000 0.921402452 19 0.762800255 0.250000000 0.971806801 20 0.235724207 0.250000000 0.971769165 === Lattice parameters === a ,b ,c = 14.25172702 7.20169078 46.01617493 Bohr alpha,beta,gamma = 90.00000000 90.12076899 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 3.6008 0.0000 1.0000 0.0000 0.5000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 3.6008 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 59 KNXP,KNYP,KNZP = 19 10 59 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 59 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5111 40827 40827 !pwBS kgp_reduced = 40827 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40827 !kgp = 40827 !kgp_reduced = 40827 !|| ista_kngp, iend_kngp = 1, 2042, mp_kngp = 2042, kngp = 40827 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 794 n_rGpv = 19 10 59 mmdim = 38 20 118 !pwBS: g_list size = 38 20 118 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 82447360 131160640 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 59042816 122545280 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1101 -0.3272 0.0682 -0.2500 -0.3750 0.5000 0.5000 2 -0.1101 -0.1091 0.0682 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5129 5129 6383 !# JJT(=sum(iba)) = 10207 MEAN GRV = 3.99969606 !# pwbs kg_gamma = 0 ! iba( 1) = 5078, nbase( 5078, 1) = 6383 ! iba( 2) = 5129, nbase( 5129, 2) = 5767 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2042, mp_kgpm = 2042, kgpm = 40827 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5078 <> !|| ik = 2 iba( 2) = 5129 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002021614120 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2021614120D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40827 newldg = 13563 Ewald sum = 0.212359595992D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 14 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.90600 1 1 2 8 m_XC_cal_potential 0.08700 4 2 3 15 m_ES_Vnonlocal_W 0.04000 8 3 4 11 betar_dot_Psi 0.03600 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03200 42 5 6 2 m_PP_vanderbilt_type 0.01900 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 16 evolve_WFs_in_subspace 0.01300 2 8 9 4 m_PP_local_part 0.01300 1 9 10 12 energy_eigen_values 0.01000 4 10 11 10 modified_gram_schmidt 0.00700 4 11 12 22 m_CD_softpart 0.00700 1 12 13 9 m_ESlhxc_potential 0.00100 2 13 14 30 m_CD_wd_chgq 0.00100 1 14 <> ---- iteration(total, unitcell, ionic, elelctronic) = 4580 115 1 1 ---- TOTAL ENERGY FOR 4580 -TH ITER= -49.609297338802 edel = 0.289959D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.239436069323 HA= 224.081951677711 XC= -22.030143356741 LO= -533.297934869040 NL= 18.037797148272 EW= 212.359595991674 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1280, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 4580) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06100 23.37 6 1 2 17 decide_correction_vector 0.05800 22.22 6 2 3 13 m_ES_WF_in_Rspace(1) 0.03900 14.94 54 3 4 20 prepare_Hloc_phi 0.03900 14.94 6 4 5 15 m_ES_Vnonlocal_W 0.03400 13.03 8 5 6 11 betar_dot_Psi 0.02800 10.73 10 6 7 8 m_XC_cal_potential 0.02300 8.81 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.75 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.60 6 9 10 22 m_CD_softpart 0.00800 3.07 1 10 Total cputime of ( 4580 )-th iteration 0.26100 / 993.723 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4581 115 1 2 ---- TOTAL ENERGY FOR 4581 -TH ITER= -75.825424548409 edel = -0.262161D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.632879568246 HA= 311.981253047520 XC= -24.254037632245 LO= -629.222267415024 NL= 20.677327843830 EW= 212.359595991674 PC= 0.000000000000 EN= -0.000175952409 PHYSICALLY CORRECT ENERGY = -75.825336572204 ### Warning(4202): Number of <> = 39, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4582 115 1 3 ---- TOTAL ENERGY FOR 4582 -TH ITER= -77.837137232515 edel = -0.201171D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.624377429007 HA= 303.694371663654 XC= -24.369646569314 LO= -620.776303010780 NL= 19.630467263245 EW= 212.359595991674 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4583 115 1 4 ---- TOTAL ENERGY FOR 4583 -TH ITER= -78.242481951710 edel = -0.405345D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.185378259156 HA= 300.744681308823 XC= -24.264531783367 LO= -617.165719470329 NL= 18.898113742334 EW= 212.359595991674 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4584 115 1 5 ---- TOTAL ENERGY FOR 4584 -TH ITER= -78.444258631898 edel = -0.201777D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.308701305348 HA= 297.898843095688 XC= -23.952071381145 LO= -612.687967398175 NL= 17.628639754711 EW= 212.359595991674 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4585 115 1 6 ---- TOTAL ENERGY FOR 4585 -TH ITER= -78.467120731825 edel = -0.228621D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.305638650387 HA= 297.426241951350 XC= -23.949067399934 LO= -612.197339277999 NL= 17.587809352698 EW= 212.359595991674 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4586 115 1 7 ---- TOTAL ENERGY FOR 4586 -TH ITER= -78.524324460744 edel = -0.572037D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.302464959831 HA= 295.266838646192 XC= -23.948635697497 LO= -610.003913671085 NL= 17.499325310141 EW= 212.359595991674 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4587 115 1 8 ---- TOTAL ENERGY FOR 4587 -TH ITER= -78.542208631001 edel = -0.178842D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.230668751913 HA= 294.431586321534 XC= -23.922478617281 LO= -609.071478220759 NL= 17.429897141919 EW= 212.359595991674 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 331, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4588 115 1 9 ---- TOTAL ENERGY FOR 4588 -TH ITER= -78.582402380510 edel = -0.401937D-01 : SOLVER = SUBMAT + RMM3 KI= 30.144611643297 HA= 291.661580455267 XC= -23.889251439542 LO= -606.259796794209 NL= 17.400857763004 EW= 212.359595991674 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1219, (node 0) = 0 << CPU Time Consumption -- TOP 8 Subroutines ( 4588) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03500 21.74 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02500 15.53 36 2 3 11 betar_dot_Psi 0.02400 14.91 10 3 4 8 m_XC_cal_potential 0.02300 14.29 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.32 2 5 6 10 modified_gram_schmidt 0.01300 8.07 2 6 7 22 m_CD_softpart 0.00600 3.73 1 7 8 12 energy_eigen_values 0.00500 3.11 2 8 Total cputime of ( 4588 )-th iteration 0.16100 / 995.717 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4589 115 1 10 ---- TOTAL ENERGY FOR 4589 -TH ITER= -78.592255206429 edel = -0.985283D-02 : SOLVER = SUBMAT + RMM3 KI= 30.104912812639 HA= 290.441944997431 XC= -23.874814088510 LO= -605.011981794198 NL= 17.388086874535 EW= 212.359595991674 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 224, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4590 115 1 11 ---- TOTAL ENERGY FOR 4590 -TH ITER= -78.592707535741 edel = -0.452329D-03 : SOLVER = SUBMAT + RMM3 KI= 30.129431454526 HA= 290.779830053967 XC= -23.883394689065 LO= -605.387933457362 NL= 17.409763110519 EW= 212.359595991674 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2559, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4591 115 1 12 ---- TOTAL ENERGY FOR 4591 -TH ITER= -78.596891069079 edel = -0.418353D-02 : SOLVER = SUBMAT + RMM3 KI= 30.124212981026 HA= 289.975260110639 XC= -23.880826387862 LO= -604.588628543401 NL= 17.413494778845 EW= 212.359595991674 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3859, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4592 115 1 13 ---- TOTAL ENERGY FOR 4592 -TH ITER= -78.603543822909 edel = -0.665275D-02 : SOLVER = SUBMAT + RMM3 KI= 30.075181022340 HA= 288.677783730524 XC= -23.861364145411 LO= -603.247150863285 NL= 17.392410441250 EW= 212.359595991674 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4406, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4593 115 1 14 ---- TOTAL ENERGY FOR 4593 -TH ITER= -78.604660276452 edel = -0.111645D-02 : SOLVER = SUBMAT + RMM3 KI= 30.051822417392 HA= 288.055430776888 XC= -23.851819829659 LO= -602.597654649803 NL= 17.377965017057 EW= 212.359595991674 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3128, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4594 115 1 15 ---- TOTAL ENERGY FOR 4594 -TH ITER= -78.604923968303 edel = -0.263692D-03 : SOLVER = SUBMAT + RMM3 KI= 30.041340798536 HA= 288.097413087171 XC= -23.848065654787 LO= -602.621410289888 NL= 17.366202098992 EW= 212.359595991674 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2780, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4595 115 1 16 ---- TOTAL ENERGY FOR 4595 -TH ITER= -78.605063424661 edel = -0.139456D-03 : SOLVER = SUBMAT + RMM3 KI= 30.033637131070 HA= 287.950503968270 XC= -23.845389892491 LO= -602.468653553122 NL= 17.365242929937 EW= 212.359595991674 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4596 115 1 17 ---- TOTAL ENERGY FOR 4596 -TH ITER= -78.605090497673 edel = -0.270730D-04 : SOLVER = SUBMAT + RMM3 KI= 30.037619553374 HA= 288.079421460296 XC= -23.847351812132 LO= -602.603851074703 NL= 17.369475383817 EW= 212.359595991674 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4597 115 1 18 ---- TOTAL ENERGY FOR 4597 -TH ITER= -78.605132689729 edel = -0.421921D-04 : SOLVER = SUBMAT + RMM3 KI= 30.034428734201 HA= 288.013028978909 XC= -23.846087883530 LO= -602.534396247253 NL= 17.368297736270 EW= 212.359595991674 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4598 115 1 19 ---- TOTAL ENERGY FOR 4598 -TH ITER= -78.605155935147 edel = -0.232454D-04 : SOLVER = SUBMAT + RMM3 KI= 30.033470021738 HA= 287.965184698806 XC= -23.845559572170 LO= -602.486829505824 NL= 17.368982430629 EW= 212.359595991674 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4599 115 1 20 ---- TOTAL ENERGY FOR 4599 -TH ITER= -78.605164214902 edel = -0.827976D-05 : SOLVER = SUBMAT + RMM3 KI= 30.031634418345 HA= 287.897723507098 XC= -23.844806152007 LO= -602.417175586208 NL= 17.367863606197 EW= 212.359595991674 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 4599) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03400 21.12 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03100 19.25 36 2 3 11 betar_dot_Psi 0.02400 14.91 10 3 4 8 m_XC_cal_potential 0.02300 14.29 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.32 2 5 6 10 modified_gram_schmidt 0.01400 8.70 2 6 7 22 m_CD_softpart 0.00700 4.35 1 7 8 12 energy_eigen_values 0.00600 3.73 2 8 9 25 m_CD_mix_pulay 0.00100 0.62 1 9 Total cputime of ( 4599 )-th iteration 0.16100 / 997.501 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4600 115 1 21 ---- TOTAL ENERGY FOR 4600 -TH ITER= -78.605165356104 edel = -0.114120D-05 : SOLVER = SUBMAT + RMM3 KI= 30.031746864892 HA= 287.886295502722 XC= -23.844870945271 LO= -602.405976075004 NL= 17.368043304883 EW= 212.359595991674 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4601 115 1 22 ---- TOTAL ENERGY FOR 4601 -TH ITER= -78.605165410581 edel = -0.544768D-07 : SOLVER = SUBMAT + RMM3 KI= 30.031507231566 HA= 287.877410871139 XC= -23.844759943426 LO= -602.396848177875 NL= 17.367928616341 EW= 212.359595991674 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4602 115 1 23 ---- TOTAL ENERGY FOR 4602 -TH ITER= -78.605166023792 edel = -0.613211D-06 : SOLVER = SUBMAT + RMM3 KI= 30.031605564043 HA= 287.881653738057 XC= -23.844804817894 LO= -602.401264042688 NL= 17.368047543016 EW= 212.359595991674 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4603 115 1 24 ---- TOTAL ENERGY FOR 4603 -TH ITER= -78.605166467773 edel = -0.443981D-06 : SOLVER = SUBMAT + RMM3 KI= 30.031661462464 HA= 287.887477146434 XC= -23.844829807173 LO= -602.407148359027 NL= 17.368077097855 EW= 212.359595991674 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4604 115 1 25 ---- TOTAL ENERGY FOR 4604 -TH ITER= -78.605166770784 edel = -0.303011D-06 : SOLVER = SUBMAT + RMM3 KI= 30.031769396906 HA= 287.896449706444 XC= -23.844873558851 LO= -602.416231630039 NL= 17.368123323084 EW= 212.359595991674 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4605 115 1 26 ---- TOTAL ENERGY FOR 4605 -TH ITER= -78.605166794432 edel = -0.236485D-07 : SOLVER = SUBMAT + RMM3 KI= 30.031820941388 HA= 287.901394094198 XC= -23.844891108611 LO= -602.421226931003 NL= 17.368140217922 EW= 212.359595991674 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4606 115 1 27 ---- TOTAL ENERGY FOR 4606 -TH ITER= -78.605166834175 edel = -0.397433D-07 : SOLVER = SUBMAT + RMM3 KI= 30.031755456765 HA= 287.898006974214 XC= -23.844864345314 LO= -602.417771163943 NL= 17.368110252430 EW= 212.359595991674 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4607 115 1 28 ---- TOTAL ENERGY FOR 4607 -TH ITER= -78.605166846293 edel = -0.121177D-07 : SOLVER = SUBMAT + RMM3 KI= 30.031771194691 HA= 287.898638424136 XC= -23.844871416490 LO= -602.418425337407 NL= 17.368124297104 EW= 212.359595991674 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4608 115 1 29 ---- TOTAL ENERGY FOR 4608 -TH ITER= -78.605166855494 edel = -0.920092D-08 : SOLVER = SUBMAT + RMM3 KI= 30.031777577896 HA= 287.898943955648 XC= -23.844873741956 LO= -602.418739530646 NL= 17.368128891891 EW= 212.359595991674 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4609 115 1 30 ---- TOTAL ENERGY FOR 4609 -TH ITER= -78.605166860657 edel = -0.516279D-08 : SOLVER = SUBMAT + RMM3 KI= 30.031763673190 HA= 287.898016138678 XC= -23.844868368732 LO= -602.417797162428 NL= 17.368122866962 EW= 212.359595991674 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4610 115 1 31 ---- TOTAL ENERGY FOR 4610 -TH ITER= -78.605166870213 edel = -0.955593D-08 : SOLVER = SUBMAT + RMM3 KI= 30.031752887279 HA= 287.897671450983 XC= -23.844863890014 LO= -602.417441205591 NL= 17.368117895456 EW= 212.359595991674 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4611 115 1 32 ---- TOTAL ENERGY FOR 4611 -TH ITER= -78.605166871202 edel = -0.989658D-09 : SOLVER = SUBMAT + RMM3 KI= 30.031749514920 HA= 287.897645076381 XC= -23.844862616747 LO= -602.417411110789 NL= 17.368116273359 EW= 212.359595991674 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.9897D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.945074906705D-03 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 4611 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 4 10.487585 1.800423 9.128974 -0.000138 0.000000 0.000935 0.000945 !forc 2 14 3.714466 5.401268 36.872517 0.000138 0.000000 -0.000935 0.000945 !forc 3 12 5.782995 1.800423 35.374995 -0.000225 0.000000 -0.000895 0.000923 !forc 4 2 8.419056 5.401268 10.626495 0.000225 0.000000 0.000895 0.000923 !forc 5 13 10.381667 5.401268 36.691274 0.000100 0.000000 -0.000731 0.000738 !forc 6 3 3.820384 1.800423 9.310216 -0.000100 0.000000 0.000731 0.000738 !forc 7 11 9.899116 1.800423 33.949204 -0.000130 0.000000 -0.000636 0.000649 !forc 8 1 4.302936 5.401268 12.052287 0.000130 0.000000 0.000636 0.000649 !forc 9 5 0.075001 1.800423 6.853111 -0.000275 0.000000 0.000472 0.000546 !forc 10 15 -0.124670 5.401268 39.163037 0.000275 0.000000 -0.000472 0.000546 STRESS TENSOR KI 0.0042106930 0.0000000000 0.0000083800 0.0000000000 0.0042260891 -0.0000000000 0.0000083800 -0.0000000000 0.0042806408 STRESS TENSOR G1 -0.0004180311 -0.0000000000 -0.0000044595 -0.0000000000 -0.0004163871 0.0000000000 -0.0000044595 0.0000000000 -0.0004279868 STRESS TENSOR G2 0.0002962189 0.0000000000 0.0000029580 0.0000000000 0.0002961552 -0.0000000000 0.0000029580 -0.0000000000 0.0003022237 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014249388 -0.0000000000 0.0000000000 -0.0000000000 -0.0014249388 0.0000000000 0.0000000000 0.0000000000 -0.0014249388 STRESS TENSOR XC -0.0015467509 -0.0000000000 -0.0000015015 -0.0000000000 -0.0015451707 0.0000000000 -0.0000015015 0.0000000000 -0.0015507019 STRESS TENSOR LO -0.1231372631 -0.0000000000 0.0009515975 -0.0000000000 -0.1250615518 0.0000000000 0.0009515975 0.0000000000 0.1187525203 STRESS TENSOR HA 0.0594490993 0.0000000000 -0.0002964416 0.0000000000 0.0602546064 -0.0000000000 -0.0002964416 -0.0000000000 -0.0587463741 STRESS TENSOR NL 0.0051572466 0.0000000000 -0.0000519489 0.0000000000 0.0051602347 -0.0000000000 -0.0000519489 -0.0000000000 0.0051271688 STRESS TENSOR EW 0.0558652337 0.0000000000 -0.0006104079 0.0000000000 0.0569644372 -0.0000000000 -0.0006104079 -0.0000000000 -0.0678661434 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000017415 -0.0000000000 -0.0000003225 -0.0000000000 -0.0000013552 0.0000000000 -0.0000003225 0.0000000000 -0.0000028895 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000017415 -0.0000000000 -0.0000003225 -0.0000000000 -0.0000013552 0.0000000000 -0.0000003225 0.0000000000 -0.0000028895 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.30293556 5.40126809 12.05228706 0.3028371 0.7500000 0.2620108 !ion 2 8.41905616 5.40126809 10.62649545 0.5915451 0.7500000 0.2311181 !ion 3 3.82038397 1.80042270 9.31021644 0.2687702 0.2500000 0.2024106 !ion 4 10.48758491 1.80042270 9.12897388 0.7365743 0.2500000 0.1986209 !ion 5 0.07500126 1.80042270 6.85311090 0.0057816 0.2500000 0.1489302 !ion 6 7.00046476 1.80042270 6.18574650 0.4916704 0.2500000 0.1345822 !ion 7 0.00539337 5.40126809 4.20319691 0.0006968 0.7500000 0.0913420 !ion 8 7.14088961 5.40126809 3.60940837 0.5013285 0.7500000 0.0785975 !ion 9 3.37910392 5.40126809 1.29386572 0.2371997 0.7500000 0.0281932 !ion 10 10.89084204 5.40126809 1.28787215 0.7642758 0.7500000 0.0282308 !ion 11 9.89911562 1.80042270 33.94920388 0.6971629 0.2500000 0.7379892 !ion 12 5.78299503 1.80042270 35.37499548 0.4084549 0.2500000 0.7688819 !ion 13 10.38166721 5.40126809 36.69127449 0.7312298 0.7500000 0.7975894 !ion 14 3.71446628 5.40126809 36.87251705 0.2634257 0.7500000 0.8013791 !ion 15 -0.12466955 5.40126809 39.16303722 -0.0057816 0.7500000 0.8510698 !ion 16 7.20158643 5.40126809 39.81574443 0.5083296 0.7500000 0.8654178 !ion 17 -0.05506167 1.80042270 41.81295121 -0.0006968 0.2500000 0.9086580 !ion 18 7.06116158 1.80042270 42.39208257 0.4986715 0.2500000 0.9214025 !ion 19 10.82294727 1.80042270 44.70762521 0.7628003 0.2500000 0.9718068 !ion 20 3.31120915 1.80042270 44.71361878 0.2357242 0.2500000 0.9717692 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05604072 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.005250 0.015912 0.022974 0.070428 0.081877 0.098237 ik = 2 0.029113 0.041899 0.048509 0.098054 0.099413 0.129524 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.03500 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 36 3 4 11 betar_dot_Psi 0.02400 10 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01500 2 6 7 10 modified_gram_schmidt 0.01300 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00600 2 9 10 25 m_CD_mix_pulay 0.00200 1 10 11 24 m_CD_convergence_check 0.00100 1 11 12 28 m_Force_term_Elocal_and_Epc 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.302837 0.750000 0.262011 4.3029 5.4013 12.0523 1 1 1 !** 2 0.591545 0.750000 0.231118 8.4191 5.4013 10.6265 1 1 1 !** 3 0.268770 0.250000 0.202411 3.8204 1.8004 9.3102 1 1 1 !** 4 0.736574 0.250000 0.198621 10.4876 1.8004 9.1290 1 1 1 !** 5 0.005782 0.250000 0.148930 0.0750 1.8004 6.8531 1 1 1 !** 6 0.491670 0.250000 0.134582 7.0005 1.8004 6.1857 1 1 1 !** 7 0.000697 0.750000 0.091342 0.0054 5.4013 4.2032 1 1 1 !** 8 0.501329 0.750000 0.078598 7.1409 5.4013 3.6094 1 1 1 !** 9 0.237200 0.750000 0.028193 3.3791 5.4013 1.2939 1 1 1 !** 10 0.764276 0.750000 0.028231 10.8908 5.4013 1.2879 1 1 1 !** 11 0.697163 0.250000 0.737989 9.8991 1.8004 33.9492 1 1 1 !** 12 0.408455 0.250000 0.768882 5.7830 1.8004 35.3750 1 1 1 !** 13 0.731230 0.750000 0.797589 10.3817 5.4013 36.6913 1 1 1 !** 14 0.263426 0.750000 0.801379 3.7145 5.4013 36.8725 1 1 1 !** 15 -0.005782 0.750000 0.851070 -0.1247 5.4013 39.1630 1 1 1 !** 16 0.508330 0.750000 0.865418 7.2016 5.4013 39.8157 1 1 1 !** 17 -0.000697 0.250000 0.908658 -0.0551 1.8004 41.8130 1 1 1 !** 18 0.498671 0.250000 0.921402 7.0612 1.8004 42.3921 1 1 1 !** 19 0.762800 0.250000 0.971807 10.8229 1.8004 44.7076 1 1 1 !** 20 0.235724 0.250000 0.971769 3.3112 1.8004 44.7136 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2517194818 -0.0000000000 -0.0146571916 b_vector -0.0000000000 7.2016907819 -0.0000000000 c_vector -0.0496682943 0.0000000000 46.0161481240 -- stress tensor obtained from iteration_unit_cell 115 -- -0.0000017415 -0.0000000000 -0.0000003225 -0.0000000000 -0.0000013552 0.0000000000 -0.0000003225 0.0000000000 -0.0000028895 -- current cps and pos -- 4.3029355628 5.4012680864 12.0522870558 0.3028370854 0.7500000000 0.2620107568 8.4190561550 5.4012680864 10.6264954520 0.5915451401 0.7500000000 0.2311181243 3.8203839741 1.8004226955 9.3102164420 0.2687701907 0.2500000000 0.2024105936 10.4875849080 1.8004226955 9.1289738779 0.7365742838 0.2500000000 0.1986209268 0.0750012566 1.8004226955 6.8531109000 0.0057816439 0.2500000000 0.1489302326 7.0004647624 1.8004226955 6.1857465000 0.4916704429 0.2500000000 0.1345821687 0.0053933746 5.4012680864 4.2031969101 0.0006967704 0.7500000000 0.0913420026 7.1408896055 5.4012680864 3.6094083651 0.5013285183 0.7500000000 0.0785975485 3.3791039195 5.4012680864 1.2938657185 0.2371997451 0.7500000000 0.0281931986 10.8908420375 5.4012680864 1.2878721517 0.7642757934 0.7500000000 0.0282308351 9.8991156247 1.8004226955 33.9492038766 0.6971629146 0.2500000000 0.7379892432 5.7829950325 1.8004226955 35.3749954805 0.4084548599 0.2500000000 0.7688818757 10.3816672134 5.4012680864 36.6912744904 0.7312298093 0.7500000000 0.7975894064 3.7144662795 5.4012680864 36.8725170546 0.2634257162 0.7500000000 0.8013790732 -0.1246695509 5.4012680864 39.1630372240 -0.0057816439 0.7500000000 0.8510697674 7.2015864251 5.4012680864 39.8157444325 0.5083295571 0.7500000000 0.8654178313 -0.0550616689 1.8004226955 41.8129512139 -0.0006967704 0.2500000000 0.9086579974 7.0611615820 1.8004226955 42.3920825674 0.4986714817 0.2500000000 0.9214024515 10.8229472680 1.8004226955 44.7076252139 0.7628002549 0.2500000000 0.9718068014 3.3112091500 1.8004226955 44.7136187808 0.2357242066 0.2500000000 0.9717691649 -- max. stress : 0.0000028895 -- -- force acting on the unit cell -- a_vector -0.0000248150 0.0000000000 -0.0000045533 b_vector 0.0000000000 -0.0000097594 0.0000000000 c_vector -0.0000147521 -0.0000000000 -0.0001329457 !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0011051057 -0.0000000000 -0.0006270678 b_vector 0.0000000000 0.0019412751 -0.0000000000 c_vector -0.0020187515 -0.0000000000 -0.0128191187 max: 0.0128191187 -- new lattice -- a_vector 14.2506143761 -0.0000000000 -0.0152842594 b_vector -0.0000000000 7.2036320570 -0.0000000000 c_vector -0.0516870458 0.0000000000 46.0033290053 -- new cps and pos -- 4.3020719611 5.4027240428 12.0487384094 0.3028370854 0.7500000000 0.2620107568 8.4179358650 5.4027240428 10.6231617823 0.5915451401 0.7500000000 0.2311181243 3.8196783379 1.8009080143 9.3074531795 0.2687701907 0.2500000000 0.2024105936 10.4863699492 1.8009080143 9.1259658506 0.7365742838 0.2500000000 0.1986209268 0.0746942142 1.8009080143 6.8511981201 0.0057816439 0.2500000000 0.1489302326 6.9996497266 1.8009080143 6.1837129644 0.4916704429 0.2500000000 0.1345821687 0.0052082078 5.4027240428 4.2020255492 0.0006967704 0.7500000000 0.0913420026 7.1401769155 5.4027240428 3.6080864468 0.5013285183 0.7500000000 0.0785975485 3.3787848737 5.4027240428 1.2933555662 0.2371997451 0.7500000000 0.0281931986 10.8899404409 5.4027240428 1.2870310045 0.7642757934 0.7500000000 0.0282308351 9.8968553691 1.8009080143 33.9393063365 0.6971629146 0.2500000000 0.7379892432 5.7809914652 1.8009080143 35.3648829635 0.4084548599 0.2500000000 0.7688818757 10.3792489923 5.4027240428 36.6805915664 0.7312298093 0.7500000000 0.7975894064 3.7125573810 5.4027240428 36.8620788953 0.2634257162 0.7500000000 0.8013790732 -0.1263812600 5.4027240428 39.1521308851 -0.0057816439 0.7500000000 0.8510697674 7.1992776036 5.4027240428 39.8043317815 0.5083295571 0.7500000000 0.8654178313 -0.0568952536 1.8009080143 41.8013034561 -0.0006967704 0.2500000000 0.9086579974 7.0587504147 1.8009080143 42.3799582991 0.4986714817 0.2500000000 0.9214024515 10.8201424566 1.8009080143 44.6946891797 0.7628002549 0.2500000000 0.9718068014 3.3089868893 1.8009080143 44.7010137414 0.2357242066 0.2500000000 0.9717691649 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4409 0.0000 0.0001 14.2506 -0.0000 -0.0517 0.0000 0.8722 0.0000 -0.0000 7.2036 0.0000 0.0005 -0.0000 0.1366 -0.0153 -0.0000 46.0033 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.25062 a2= 7.20363 a3= 46.00336 a.u. a = 90.00000 b = 90.12583 g = 90.00000 deg. axis angle 19.09661 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4409 0.0000 0.0001 14.2506 -0.0000 -0.0517 0.0000 0.8722 0.0000 -0.0000 7.2036 0.0000 0.0005 -0.0000 0.1366 -0.0153 -0.0000 46.0033 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.302071961 5.402724043 12.048738409 0.000000000 2 8.417935865 5.402724043 10.623161782 0.000000000 3 3.819678338 1.800908014 9.307453179 0.000000000 4 10.486369949 1.800908014 9.125965851 0.000000000 5 0.074694214 1.800908014 6.851198120 0.000000000 6 6.999649727 1.800908014 6.183712964 0.000000000 7 0.005208208 5.402724043 4.202025549 0.000000000 8 7.140176916 5.402724043 3.608086447 0.000000000 9 3.378784874 5.402724043 1.293355566 0.000000000 10 10.889940441 5.402724043 1.287031004 0.000000000 11 9.896855369 1.800908014 33.939306336 0.000000000 12 5.780991465 1.800908014 35.364882964 0.000000000 13 10.379248992 5.402724043 36.680591566 0.000000000 14 3.712557381 5.402724043 36.862078895 0.000000000 15 -0.126381260 5.402724043 39.152130885 0.000000000 16 7.199277604 5.402724043 39.804331781 0.000000000 17 -0.056895254 1.800908014 41.801303456 0.000000000 18 7.058750415 1.800908014 42.379958299 0.000000000 19 10.820142457 1.800908014 44.694689180 0.000000000 20 3.308986889 1.800908014 44.701013741 0.000000000 === Symmetrized internal coordinates === 1 0.302837085 0.750000000 0.262010757 2 0.591545140 0.750000000 0.231118124 3 0.268770191 0.250000000 0.202410594 4 0.736574284 0.250000000 0.198620927 5 0.005781644 0.250000000 0.148930233 6 0.491670443 0.250000000 0.134582169 7 0.000696770 0.750000000 0.091342003 8 0.501328518 0.750000000 0.078597548 9 0.237199745 0.750000000 0.028193199 10 0.764275793 0.750000000 0.028230835 11 0.697162915 0.250000000 0.737989243 12 0.408454860 0.250000000 0.768881876 13 0.731229809 0.750000000 0.797589406 14 0.263425716 0.750000000 0.801379073 15 -0.005781644 0.750000000 0.851069767 16 0.508329557 0.750000000 0.865417831 17 -0.000696770 0.250000000 0.908657997 18 0.498671482 0.250000000 0.921402452 19 0.762800255 0.250000000 0.971806801 20 0.235724207 0.250000000 0.971769165 === Lattice parameters === a ,b ,c = 14.25062257 7.20363206 46.00335804 Bohr alpha,beta,gamma = 90.00000000 90.12582626 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 3.6018 0.0000 1.0000 0.0000 0.5000 -0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 3.6018 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 59 KNXP,KNYP,KNZP = 19 10 59 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 59 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5111 40821 40821 !pwBS kgp_reduced = 40821 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40821 !kgp = 40821 !kgp_reduced = 40821 !|| ista_kngp, iend_kngp = 1, 2042, mp_kngp = 2042, kngp = 40821 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 795 n_rGpv = 19 10 59 mmdim = 38 20 118 !pwBS: g_list size = 38 20 118 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 122524608 78295616 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 134177920 134178112 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3271 0.0682 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1090 0.0682 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5129 5129 6375 !# JJT(=sum(iba)) = 10207 MEAN GRV = 3.99976455 !# pwbs kg_gamma = 0 ! iba( 1) = 5078, nbase( 5078, 1) = 6375 ! iba( 2) = 5129, nbase( 5129, 2) = 5767 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2042, mp_kgpm = 2042, kgpm = 40821 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5078 <> !|| ik = 2 iba( 2) = 5129 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002021789473 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2021789473D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40821 newldg = 13567 Ewald sum = 0.212218014004D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.92200 1 1 2 8 m_XC_cal_potential 0.08700 4 2 3 15 m_ES_Vnonlocal_W 0.03500 8 3 4 13 m_ES_WF_in_Rspace(1) 0.03200 42 4 5 11 betar_dot_Psi 0.02900 12 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 10 modified_gram_schmidt 0.01600 4 7 8 26 m_Force_term_drv_of_flmt 0.01600 1 8 9 16 evolve_WFs_in_subspace 0.01500 2 9 10 4 m_PP_local_part 0.01400 1 10 11 12 energy_eigen_values 0.01200 4 11 12 22 m_CD_softpart 0.00700 1 12 13 25 m_CD_mix_pulay 0.00200 1 13 14 24 m_CD_convergence_check 0.00100 1 14 15 28 m_Force_term_Elocal_and_Epc 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 4612 116 1 1 ---- TOTAL ENERGY FOR 4612 -TH ITER= -49.710201825592 edel = 0.288950D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.314284294678 HA= 224.999635811963 XC= -22.040976556706 LO= -534.231239748454 NL= 18.030080369372 EW= 212.218014003555 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1395, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 4612) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06300 24.23 6 1 2 17 decide_correction_vector 0.05700 21.92 6 2 3 20 prepare_Hloc_phi 0.03800 14.62 6 3 4 13 m_ES_WF_in_Rspace(1) 0.03700 14.23 54 4 5 15 m_ES_Vnonlocal_W 0.03500 13.46 8 5 6 11 betar_dot_Psi 0.02700 10.38 10 6 7 8 m_XC_cal_potential 0.02300 8.85 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.77 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.23 6 9 10 22 m_CD_softpart 0.00800 3.08 1 10 Total cputime of ( 4612 )-th iteration 0.26000 / 1000.821 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4613 116 1 2 ---- TOTAL ENERGY FOR 4613 -TH ITER= -75.918535090999 edel = -0.262083D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.672517130714 HA= 309.688766003798 XC= -24.248958172984 LO= -626.906574763918 NL= 20.657714319258 EW= 212.218014003555 PC= 0.000000000000 EN= -0.000013611422 PHYSICALLY CORRECT ENERGY = -75.918528285288 ### Warning(4202): Number of <> = 93, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4614 116 1 3 ---- TOTAL ENERGY FOR 4614 -TH ITER= -77.825623094643 edel = -0.190709D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.618904225724 HA= 303.827649881119 XC= -24.365664641543 LO= -620.744449171115 NL= 19.619922607619 EW= 212.218014003555 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4615 116 1 4 ---- TOTAL ENERGY FOR 4615 -TH ITER= -78.235769665039 edel = -0.410147D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.181236813608 HA= 300.870786672227 XC= -24.262656676743 LO= -617.134312888002 NL= 18.891162410316 EW= 212.218014003555 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4616 116 1 5 ---- TOTAL ENERGY FOR 4616 -TH ITER= -78.445134077497 edel = -0.209364D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.308257677358 HA= 297.719182544591 XC= -23.952078735146 LO= -612.366977370757 NL= 17.628467802903 EW= 212.218014003555 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4617 116 1 6 ---- TOTAL ENERGY FOR 4617 -TH ITER= -78.469659178055 edel = -0.245251D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.307102422936 HA= 297.197014786473 XC= -23.949706879957 LO= -611.830962590829 NL= 17.588879079768 EW= 212.218014003555 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4618 116 1 7 ---- TOTAL ENERGY FOR 4618 -TH ITER= -78.524278079271 edel = -0.546189D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.300709927251 HA= 295.115686533975 XC= -23.947937953190 LO= -609.705297278901 NL= 17.494546688040 EW= 212.218014003555 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 4618) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.07000 25.93 6 1 2 17 decide_correction_vector 0.05900 21.85 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04100 15.19 54 3 4 20 prepare_Hloc_phi 0.03900 14.44 6 4 5 15 m_ES_Vnonlocal_W 0.03300 12.22 8 5 6 11 betar_dot_Psi 0.02600 9.63 10 6 7 8 m_XC_cal_potential 0.02300 8.52 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.56 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.44 6 9 10 22 m_CD_softpart 0.00800 2.96 1 10 Total cputime of ( 4618 )-th iteration 0.27000 / 1002.392 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4619 116 1 8 ---- TOTAL ENERGY FOR 4619 -TH ITER= -78.540722709355 edel = -0.164446D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.240186061330 HA= 294.360883621146 XC= -23.925845235463 LO= -608.870519607033 NL= 17.436558447111 EW= 212.218014003555 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 317, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 4619) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06400 24.62 6 1 2 17 decide_correction_vector 0.05500 21.15 6 2 3 20 prepare_Hloc_phi 0.03900 15.00 6 3 4 13 m_ES_WF_in_Rspace(1) 0.03800 14.62 54 4 5 15 m_ES_Vnonlocal_W 0.03500 13.46 8 5 6 11 betar_dot_Psi 0.02600 10.00 10 6 7 8 m_XC_cal_potential 0.02400 9.23 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.77 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01000 3.85 6 9 10 22 m_CD_softpart 0.00700 2.69 1 10 Total cputime of ( 4619 )-th iteration 0.26000 / 1002.652 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4620 116 1 9 ---- TOTAL ENERGY FOR 4620 -TH ITER= -78.581278752590 edel = -0.405560D-01 : SOLVER = SUBMAT + RMM3 KI= 30.149481531619 HA= 291.620499427526 XC= -23.891155082008 LO= -606.083432083967 NL= 17.405313450686 EW= 212.218014003555 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1269, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 4620) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03400 21.25 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03200 20.00 36 2 3 11 betar_dot_Psi 0.02500 15.62 10 3 4 8 m_XC_cal_potential 0.02400 15.00 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.75 2 5 6 10 modified_gram_schmidt 0.01200 7.50 2 6 7 22 m_CD_softpart 0.00700 4.38 1 7 8 12 energy_eigen_values 0.00500 3.12 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 4620 )-th iteration 0.16000 / 1002.812 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4621 116 1 10 ---- TOTAL ENERGY FOR 4621 -TH ITER= -78.591694080452 edel = -0.104153D-01 : SOLVER = SUBMAT + RMM3 KI= 30.105199715938 HA= 290.328040437642 XC= -23.875080612770 LO= -604.756700808315 NL= 17.388833183498 EW= 212.218014003555 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 228, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4622 116 1 11 ---- TOTAL ENERGY FOR 4622 -TH ITER= -78.593018026173 edel = -0.132395D-02 : SOLVER = SUBMAT + RMM3 KI= 30.124614099672 HA= 290.593907708538 XC= -23.881668484302 LO= -605.052774160723 NL= 17.404888807088 EW= 212.218014003555 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2472, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4623 116 1 12 ---- TOTAL ENERGY FOR 4623 -TH ITER= -78.597504241761 edel = -0.448622D-02 : SOLVER = SUBMAT + RMM3 KI= 30.119912659949 HA= 289.734537193986 XC= -23.879304795301 LO= -604.199812233922 NL= 17.409148929973 EW= 212.218014003555 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3688, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4624 116 1 13 ---- TOTAL ENERGY FOR 4624 -TH ITER= -78.603498526132 edel = -0.599428D-02 : SOLVER = SUBMAT + RMM3 KI= 30.078952060569 HA= 288.537250374952 XC= -23.862905810067 LO= -602.969105847583 NL= 17.394296692442 EW= 212.218014003555 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4361, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4625 116 1 14 ---- TOTAL ENERGY FOR 4625 -TH ITER= -78.604616897240 edel = -0.111837D-02 : SOLVER = SUBMAT + RMM3 KI= 30.056196883770 HA= 287.943061897012 XC= -23.853369084885 LO= -602.349128896326 NL= 17.380608299634 EW= 212.218014003555 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3223, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4626 116 1 15 ---- TOTAL ENERGY FOR 4626 -TH ITER= -78.604954773520 edel = -0.337876D-03 : SOLVER = SUBMAT + RMM3 KI= 30.041531434357 HA= 287.908687397088 XC= -23.848092724491 LO= -602.291792835016 NL= 17.366697950988 EW= 212.218014003555 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2651, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4627 116 1 16 ---- TOTAL ENERGY FOR 4627 -TH ITER= -78.605067132772 edel = -0.112359D-03 : SOLVER = SUBMAT + RMM3 KI= 30.034526374588 HA= 287.814654942315 XC= -23.845760255897 LO= -602.192573549594 NL= 17.366071352262 EW= 212.218014003555 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4628 116 1 17 ---- TOTAL ENERGY FOR 4628 -TH ITER= -78.605081529309 edel = -0.143965D-04 : SOLVER = SUBMAT + RMM3 KI= 30.038289213578 HA= 287.941147925081 XC= -23.847604142367 LO= -602.324287686955 NL= 17.369359157800 EW= 212.218014003555 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4629 116 1 18 ---- TOTAL ENERGY FOR 4629 -TH ITER= -78.605126091273 edel = -0.445620D-04 : SOLVER = SUBMAT + RMM3 KI= 30.035566535448 HA= 287.878281887306 XC= -23.846527516342 LO= -602.258949372866 NL= 17.368488371626 EW= 212.218014003555 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4630 116 1 19 ---- TOTAL ENERGY FOR 4630 -TH ITER= -78.605159668599 edel = -0.335773D-04 : SOLVER = SUBMAT + RMM3 KI= 30.033921216826 HA= 287.813847177939 XC= -23.845715880285 LO= -602.194104099050 NL= 17.368877912415 EW= 212.218014003555 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4631 116 1 20 ---- TOTAL ENERGY FOR 4631 -TH ITER= -78.605165397053 edel = -0.572845D-05 : SOLVER = SUBMAT + RMM3 KI= 30.032001525610 HA= 287.745977770727 XC= -23.844939212558 LO= -602.123932959153 NL= 17.367713474766 EW= 212.218014003555 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4632 116 1 21 ---- TOTAL ENERGY FOR 4632 -TH ITER= -78.605167161550 edel = -0.176450D-05 : SOLVER = SUBMAT + RMM3 KI= 30.032450665461 HA= 287.743776529041 XC= -23.845133288454 LO= -602.122388088734 NL= 17.368113017581 EW= 212.218014003555 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4633 116 1 22 ---- TOTAL ENERGY FOR 4633 -TH ITER= -78.605167383112 edel = -0.221562D-06 : SOLVER = SUBMAT + RMM3 KI= 30.032286183306 HA= 287.737860058231 XC= -23.845055405535 LO= -602.116275657967 NL= 17.368003435298 EW= 212.218014003555 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4634 116 1 23 ---- TOTAL ENERGY FOR 4634 -TH ITER= -78.605168100675 edel = -0.717564D-06 : SOLVER = SUBMAT + RMM3 KI= 30.032460255289 HA= 287.745212194841 XC= -23.845130277215 LO= -602.123872352512 NL= 17.368148075368 EW= 212.218014003555 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4635 116 1 24 ---- TOTAL ENERGY FOR 4635 -TH ITER= -78.605168468666 edel = -0.367990D-06 : SOLVER = SUBMAT + RMM3 KI= 30.032578815251 HA= 287.751733097506 XC= -23.845179165860 LO= -602.130526361227 NL= 17.368211142109 EW= 212.218014003555 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4636 116 1 25 ---- TOTAL ENERGY FOR 4636 -TH ITER= -78.605168636827 edel = -0.168162D-06 : SOLVER = SUBMAT + RMM3 KI= 30.032627293874 HA= 287.757515184759 XC= -23.845197036515 LO= -602.136367905774 NL= 17.368239823274 EW= 212.218014003555 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4637 116 1 26 ---- TOTAL ENERGY FOR 4637 -TH ITER= -78.605168651329 edel = -0.145020D-07 : SOLVER = SUBMAT + RMM3 KI= 30.032600175529 HA= 287.760642233252 XC= -23.845185713404 LO= -602.139454414086 NL= 17.368215063825 EW= 212.218014003555 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4638 116 1 27 ---- TOTAL ENERGY FOR 4638 -TH ITER= -78.605168700564 edel = -0.492350D-07 : SOLVER = SUBMAT + RMM3 KI= 30.032539484371 HA= 287.758100958919 XC= -23.845161163931 LO= -602.136842931404 NL= 17.368180947926 EW= 212.218014003555 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4639 116 1 28 ---- TOTAL ENERGY FOR 4639 -TH ITER= -78.605168710404 edel = -0.983994D-08 : SOLVER = SUBMAT + RMM3 KI= 30.032549054566 HA= 287.758650612151 XC= -23.845165321443 LO= -602.137405244300 NL= 17.368188185067 EW= 212.218014003555 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4640 116 1 29 ---- TOTAL ENERGY FOR 4640 -TH ITER= -78.605168730489 edel = -0.200849D-07 : SOLVER = SUBMAT + RMM3 KI= 30.032543336983 HA= 287.757813805132 XC= -23.845162780823 LO= -602.136563792643 NL= 17.368186697307 EW= 212.218014003555 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4641 116 1 30 ---- TOTAL ENERGY FOR 4641 -TH ITER= -78.605168735004 edel = -0.451482D-08 : SOLVER = SUBMAT + RMM3 KI= 30.032522730375 HA= 287.756681522145 XC= -23.845154372800 LO= -602.135411721280 NL= 17.368179103002 EW= 212.218014003555 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4642 116 1 31 ---- TOTAL ENERGY FOR 4642 -TH ITER= -78.605168738388 edel = -0.338406D-08 : SOLVER = SUBMAT + RMM3 KI= 30.032524030812 HA= 287.756824402585 XC= -23.845154592954 LO= -602.135555846168 NL= 17.368179263783 EW= 212.218014003555 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4643 116 1 32 ---- TOTAL ENERGY FOR 4643 -TH ITER= -78.605168739927 edel = -0.153877D-08 : SOLVER = SUBMAT + RMM3 KI= 30.032525890550 HA= 287.756989956667 XC= -23.845155307130 LO= -602.135723619316 NL= 17.368180335748 EW= 212.218014003555 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1539D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 4643 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 4 10.486370 1.800908 9.125966 -0.000158 0.000000 0.001016 0.001028 !forc 2 14 3.712557 5.402724 36.862079 0.000158 0.000000 -0.001016 0.001028 !forc 3 12 5.780991 1.800908 35.364883 -0.000283 0.000000 -0.000907 0.000950 !forc 4 2 8.417936 5.402724 10.623162 0.000283 0.000000 0.000907 0.000950 !forc 5 13 10.379249 5.402724 36.680592 0.000104 0.000000 -0.000798 0.000805 !forc 6 3 3.819678 1.800908 9.307453 -0.000104 0.000000 0.000798 0.000805 !forc 7 11 9.896855 1.800908 33.939306 -0.000131 0.000000 -0.000646 0.000659 !forc 8 1 4.302072 5.402724 12.048738 0.000131 0.000000 0.000646 0.000659 !forc 9 5 0.074694 1.800908 6.851198 -0.000293 0.000000 0.000428 0.000519 !forc 10 15 -0.126381 5.402724 39.152131 0.000293 0.000000 -0.000428 0.000519 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 40821 newldg = 13567 Ewald sum = 0.212023635722D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 4643) >> no id subroutine name time(sec) r(%) count no(2) 1 8 m_XC_cal_potential 0.03600 17.48 3 1 2 13 m_ES_WF_in_Rspace(1) 0.03300 16.02 42 2 3 15 m_ES_Vnonlocal_W 0.03200 15.53 8 3 4 11 betar_dot_Psi 0.03000 14.56 12 4 5 16 evolve_WFs_in_subspace 0.01600 7.77 2 5 6 26 m_Force_term_drv_of_flmt 0.01600 7.77 1 6 7 10 modified_gram_schmidt 0.01300 6.31 4 7 8 12 energy_eigen_values 0.01000 4.85 4 8 9 22 m_CD_softpart 0.00700 3.40 1 9 10 25 m_CD_mix_pulay 0.00100 0.49 1 10 Total cputime of ( 4643 )-th iteration 0.20600 / 1006.535 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4644 116 2 1 ---- TOTAL ENERGY FOR 4644 -TH ITER= -78.605194034480 edel = -0.252946D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.029701216782 HA= 287.559560479454 XC= -23.843958633240 LO= -601.741400099629 NL= 17.367267280073 EW= 212.023635722080 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 4644) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06300 24.23 6 1 2 17 decide_correction_vector 0.05500 21.15 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 16.54 54 3 4 20 prepare_Hloc_phi 0.04000 15.38 6 4 5 15 m_ES_Vnonlocal_W 0.03500 13.46 8 5 6 11 betar_dot_Psi 0.02500 9.62 10 6 7 8 m_XC_cal_potential 0.02400 9.23 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.77 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.23 6 9 10 22 m_CD_softpart 0.00800 3.08 1 10 Total cputime of ( 4644 )-th iteration 0.26000 / 1006.795 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4645 116 2 2 ---- TOTAL ENERGY FOR 4645 -TH ITER= -78.605194059419 edel = -0.249383D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.029613579473 HA= 287.552440074748 XC= -23.843931458062 LO= -601.734307876766 NL= 17.367355899109 EW= 212.023635722080 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4646 116 2 3 ---- TOTAL ENERGY FOR 4646 -TH ITER= -78.605194209578 edel = -0.150159D-06 : SOLVER = SUBMAT + RMM3 KI= 30.029665996788 HA= 287.555495178070 XC= -23.843956075386 LO= -601.737429318301 NL= 17.367394287171 EW= 212.023635722080 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 8 Subroutines ( 4646) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03500 22.15 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03100 19.62 36 2 3 11 betar_dot_Psi 0.02200 13.92 10 3 4 8 m_XC_cal_potential 0.02200 13.92 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.49 2 5 6 10 modified_gram_schmidt 0.01200 7.59 2 6 7 22 m_CD_softpart 0.00700 4.43 1 7 8 12 energy_eigen_values 0.00600 3.80 2 8 Total cputime of ( 4646 )-th iteration 0.15800 / 1007.214 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4647 116 2 4 ---- TOTAL ENERGY FOR 4647 -TH ITER= -78.605194304661 edel = -0.950834D-07 : SOLVER = SUBMAT + RMM3 KI= 30.029705974059 HA= 287.558464592403 XC= -23.843970429270 LO= -601.740442280482 NL= 17.367412116548 EW= 212.023635722080 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 4647) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03500 21.34 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03000 18.29 36 2 3 11 betar_dot_Psi 0.02400 14.63 10 3 4 8 m_XC_cal_potential 0.02400 14.63 2 4 5 10 modified_gram_schmidt 0.01700 10.37 2 5 6 16 evolve_WFs_in_subspace 0.01400 8.54 2 6 7 22 m_CD_softpart 0.00700 4.27 1 7 8 12 energy_eigen_values 0.00600 3.66 2 8 9 23 m_CD_hardpart 0.00100 0.61 1 9 Total cputime of ( 4647 )-th iteration 0.16400 / 1007.378 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4648 116 2 5 ---- TOTAL ENERGY FOR 4648 -TH ITER= -78.605194376724 edel = -0.720622D-07 : SOLVER = SUBMAT + RMM3 KI= 30.029780483376 HA= 287.564282199090 XC= -23.843999291293 LO= -601.746349435981 NL= 17.367455946005 EW= 212.023635722080 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 4648) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 20.75 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02700 16.98 36 2 3 11 betar_dot_Psi 0.02400 15.09 10 3 4 8 m_XC_cal_potential 0.02300 14.47 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.43 2 5 6 10 modified_gram_schmidt 0.01200 7.55 2 6 7 22 m_CD_softpart 0.00700 4.40 1 7 8 12 energy_eigen_values 0.00500 3.14 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 10 25 m_CD_mix_pulay 0.00100 0.63 1 10 Total cputime of ( 4648 )-th iteration 0.15900 / 1007.537 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4649 116 2 6 ---- TOTAL ENERGY FOR 4649 -TH ITER= -78.605194379424 edel = -0.270026D-08 : SOLVER = SUBMAT + RMM3 KI= 30.029775163125 HA= 287.564214919696 XC= -23.843995975741 LO= -601.746280230696 NL= 17.367456022113 EW= 212.023635722080 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4650 116 2 7 ---- TOTAL ENERGY FOR 4650 -TH ITER= -78.605194379856 edel = -0.432323D-09 : SOLVER = SUBMAT + RMM3 KI= 30.029777014826 HA= 287.564398498444 XC= -23.843996227665 LO= -601.746469973116 NL= 17.367460585575 EW= 212.023635722080 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.4323D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.931490942364D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 4650 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 2 8.418925 5.402724 10.626335 0.000160 0.000000 0.000918 0.000931 !forc 2 12 5.780003 1.800908 35.361710 -0.000160 0.000000 -0.000918 0.000931 !forc 3 4 10.485817 1.800908 9.129520 -0.000091 0.000000 0.000832 0.000837 !forc 4 14 3.713110 5.402724 36.858524 0.000091 0.000000 -0.000832 0.000837 !forc 5 1 4.302529 5.402724 12.051000 0.000137 0.000000 0.000649 0.000663 !forc 6 11 9.896398 1.800908 33.937044 -0.000137 0.000000 -0.000649 0.000663 !forc 7 13 10.379614 5.402724 36.677798 0.000106 0.000000 -0.000647 0.000656 !forc 8 3 3.819313 1.800908 9.310246 -0.000106 0.000000 0.000647 0.000656 !forc 9 5 0.073668 1.800908 6.852697 -0.000231 0.000000 0.000554 0.000600 !forc 10 15 -0.125355 5.402724 39.150632 0.000231 0.000000 -0.000554 0.000600 STRESS TENSOR KI 0.0042113583 -0.0000000000 0.0000084862 -0.0000000000 0.0042254285 -0.0000000000 0.0000084862 -0.0000000000 0.0042809038 STRESS TENSOR G1 -0.0004181137 0.0000000000 -0.0000044617 0.0000000000 -0.0004164438 0.0000000000 -0.0000044617 0.0000000000 -0.0004280769 STRESS TENSOR G2 0.0002962727 -0.0000000000 0.0000029599 -0.0000000000 0.0002961897 -0.0000000000 0.0000029599 -0.0000000000 0.0003022819 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014249893 0.0000000000 -0.0000000000 0.0000000000 -0.0014249893 0.0000000000 -0.0000000000 0.0000000000 -0.0014249893 STRESS TENSOR XC -0.0015468304 0.0000000000 -0.0000015018 0.0000000000 -0.0015452434 0.0000000000 -0.0000015018 0.0000000000 -0.0015507843 STRESS TENSOR LO -0.1230060367 -0.0000000000 0.0009616756 -0.0000000000 -0.1249310147 0.0000000000 0.0009616756 0.0000000000 0.1186216915 STRESS TENSOR HA 0.0593843866 0.0000000000 -0.0003012895 0.0000000000 0.0601890344 -0.0000000000 -0.0003012895 -0.0000000000 -0.0586813641 STRESS TENSOR NL 0.0051573063 0.0000000000 -0.0000519795 0.0000000000 0.0051606889 -0.0000000000 -0.0000519795 -0.0000000000 0.0051274023 STRESS TENSOR EW 0.0557979949 0.0000000000 -0.0006157120 0.0000000000 0.0568991972 -0.0000000000 -0.0006157120 -0.0000000000 -0.0678009047 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000018209 0.0000000000 -0.0000003210 0.0000000000 -0.0000019091 0.0000000000 -0.0000003210 0.0000000000 -0.0000030555 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000018209 0.0000000000 -0.0000003210 0.0000000000 -0.0000019091 0.0000000000 -0.0000003210 0.0000000000 -0.0000030555 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.30252906 5.40272404 12.05100047 0.3028693 0.7500000 0.2620599 !ion 2 8.41892473 5.40272404 10.62633504 0.5916148 0.7500000 0.2311871 !ion 3 3.81931343 1.80090801 9.31024648 0.2687448 0.2500000 0.2024713 !ion 4 10.48581707 1.80090801 9.12952032 0.7365358 0.2500000 0.1986982 !ion 5 0.07366779 1.80090801 6.85269669 0.0057097 0.2500000 0.1489628 !ion 6 6.99908361 1.80090801 6.18463431 0.4916308 0.2500000 0.1346022 !ion 7 0.00534021 5.40272404 4.20383220 0.0007062 0.7500000 0.0913813 !ion 8 7.14011340 5.40272404 3.60956840 0.5013242 0.7500000 0.0786298 !ion 9 3.37834787 5.40272404 1.29300656 0.2371691 0.7500000 0.0281856 !ion 10 10.88976141 5.40272404 1.28689338 0.7642632 0.7500000 0.0282278 !ion 11 9.89639827 1.80090801 33.93704428 0.6971307 0.2500000 0.7379401 !ion 12 5.78000260 1.80090801 35.36170970 0.4083852 0.2500000 0.7688129 !ion 13 10.37961390 5.40272404 36.67779827 0.7312552 0.7500000 0.7975287 !ion 14 3.71311026 5.40272404 36.85852442 0.2634642 0.7500000 0.8013018 !ion 15 -0.12535484 5.40272404 39.15063232 -0.0057097 0.7500000 0.8510372 !ion 16 7.19984372 5.40272404 39.80341043 0.5083692 0.7500000 0.8653978 !ion 17 -0.05702726 1.80090801 41.79949681 -0.0007062 0.2500000 0.9086187 !ion 18 7.05881393 1.80090801 42.37847634 0.4986758 0.2500000 0.9213702 !ion 19 10.82057946 1.80090801 44.69503818 0.7628309 0.2500000 0.9718144 !ion 20 3.30916592 1.80090801 44.70115136 0.2357368 0.2500000 0.9717722 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05502139 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.005304 0.015972 0.023029 0.070457 0.081895 0.098266 ik = 2 0.029160 0.041949 0.048552 0.098028 0.099384 0.129243 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.03600 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 36 3 4 11 betar_dot_Psi 0.02500 10 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01400 2 6 7 10 modified_gram_schmidt 0.01100 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00500 2 9 10 28 m_Force_term_Elocal_and_Epc 0.00100 1 10 11 30 m_CD_wd_chgq 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.302869 0.750000 0.262060 4.3025 5.4027 12.0510 1 1 1 !** 2 0.591615 0.750000 0.231187 8.4189 5.4027 10.6263 1 1 1 !** 3 0.268745 0.250000 0.202471 3.8193 1.8009 9.3102 1 1 1 !** 4 0.736536 0.250000 0.198698 10.4858 1.8009 9.1295 1 1 1 !** 5 0.005710 0.250000 0.148963 0.0737 1.8009 6.8527 1 1 1 !** 6 0.491631 0.250000 0.134602 6.9991 1.8009 6.1846 1 1 1 !** 7 0.000706 0.750000 0.091381 0.0053 5.4027 4.2038 1 1 1 !** 8 0.501324 0.750000 0.078630 7.1401 5.4027 3.6096 1 1 1 !** 9 0.237169 0.750000 0.028186 3.3783 5.4027 1.2930 1 1 1 !** 10 0.764263 0.750000 0.028228 10.8898 5.4027 1.2869 1 1 1 !** 11 0.697131 0.250000 0.737940 9.8964 1.8009 33.9370 1 1 1 !** 12 0.408385 0.250000 0.768813 5.7800 1.8009 35.3617 1 1 1 !** 13 0.731255 0.750000 0.797529 10.3796 5.4027 36.6778 1 1 1 !** 14 0.263464 0.750000 0.801302 3.7131 5.4027 36.8585 1 1 1 !** 15 -0.005710 0.750000 0.851037 -0.1254 5.4027 39.1506 1 1 1 !** 16 0.508369 0.750000 0.865398 7.1998 5.4027 39.8034 1 1 1 !** 17 -0.000706 0.250000 0.908619 -0.0570 1.8009 41.7995 1 1 1 !** 18 0.498676 0.250000 0.921370 7.0588 1.8009 42.3785 1 1 1 !** 19 0.762831 0.250000 0.971814 10.8206 1.8009 44.6950 1 1 1 !** 20 0.235737 0.250000 0.971772 3.3092 1.8009 44.7012 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2506143761 -0.0000000000 -0.0152842594 b_vector -0.0000000000 7.2036320570 -0.0000000000 c_vector -0.0516870458 0.0000000000 46.0033290053 -- stress tensor obtained from iteration_unit_cell 116 -- -0.0000018209 0.0000000000 -0.0000003210 0.0000000000 -0.0000019091 0.0000000000 -0.0000003210 0.0000000000 -0.0000030555 -- current cps and pos -- 4.3025290611 5.4027240428 12.0510004677 0.3028693396 0.7500000000 0.2620599392 8.4189247267 5.4027240428 10.6263350439 0.5916147812 0.7500000000 0.2311871264 3.8193134318 1.8009080143 9.3102464781 0.2687448046 0.2500000000 0.2024713047 10.4858170733 1.8009080143 9.1295203212 0.7365357674 0.2500000000 0.1986981795 0.0736677943 1.8009080143 6.8526966872 0.0057097356 0.2500000000 0.1489627839 6.9990836054 1.8009080143 6.1846343131 0.4916307894 0.2500000000 0.1346021834 0.0053402101 5.4027240428 4.2038321970 0.0007061758 0.7500000000 0.0913812779 7.1401133984 5.4027240428 3.6095684009 0.5013241780 0.7500000000 0.0786297611 3.3783478731 5.4027240428 1.2930065639 0.2371690521 0.7500000000 0.0281856019 10.8897614077 5.4027240428 1.2868933834 0.7642632194 0.7500000000 0.0282278393 9.8963982691 1.8009080143 33.9370442782 0.6971306604 0.2500000000 0.7379400608 5.7800026035 1.8009080143 35.3617097020 0.4083852188 0.2500000000 0.7688128736 10.3796138984 5.4027240428 36.6777982678 0.7312551954 0.7500000000 0.7975286953 3.7131102569 5.4027240428 36.8585244247 0.2634642326 0.7500000000 0.8013018205 -0.1253548401 5.4027240428 39.1506323181 -0.0057097356 0.7500000000 0.8510372161 7.1998437248 5.4027240428 39.8034104328 0.5083692106 0.7500000000 0.8653978166 -0.0570272559 1.8009080143 41.7994968083 -0.0007061758 0.2500000000 0.9086187221 7.0588139319 1.8009080143 42.3784763450 0.4986758220 0.2500000000 0.9213702389 10.8205794572 1.8009080143 44.6950381819 0.7628309479 0.2500000000 0.9718143981 3.3091659226 1.8009080143 44.7011513625 0.2357367806 0.2500000000 0.9717721607 -- max. stress : 0.0000030555 -- -- force acting on the unit cell -- a_vector -0.0000259443 0.0000000000 -0.0000045281 b_vector 0.0000000000 -0.0000137527 0.0000000000 c_vector -0.0000146742 -0.0000000000 -0.0001405453 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0012573774 -0.0000000000 -0.0007480077 b_vector 0.0000000000 0.0021831462 -0.0000000000 c_vector -0.0024097601 0.0000000000 -0.0133678839 max: 0.0133678839 -- new lattice -- a_vector 14.2493569987 -0.0000000000 -0.0160322671 b_vector -0.0000000000 7.2058152032 -0.0000000000 c_vector -0.0540968059 0.0000000000 45.9899611214 -- new cps and pos -- 4.3015167385 5.4043614024 12.0472707323 0.3028693396 0.7500000000 0.2620599392 8.4176237382 5.4043614024 10.6228020288 0.5916147812 0.7500000000 0.2311871264 3.8184876109 1.8014538008 9.3073388420 0.2687448046 0.2500000000 0.2024713047 10.4844121550 1.8014538008 9.1263132125 0.7365357674 0.2500000000 0.1986981795 0.0733016504 1.8014538008 6.8507010991 0.0057097356 0.2500000000 0.1489627839 6.9981410810 1.8014538008 6.1824672231 0.4916307894 0.2500000000 0.1346021834 0.0051191152 5.4043614024 4.2026100944 0.0007061758 0.7500000000 0.0913812779 7.1392935658 5.4043614024 3.6081422930 0.5013241780 0.7500000000 0.0786297611 3.3779817415 5.4043614024 1.2924523778 0.2371690521 0.7500000000 0.0281856019 10.8887324181 5.4043614024 1.2859443621 0.7642632194 0.7500000000 0.0282278393 9.8937434543 1.8014538008 33.9266581220 0.6971306604 0.2500000000 0.7379400608 5.7776364546 1.8014538008 35.3511268254 0.4083852188 0.2500000000 0.7688128736 10.3767725818 5.4043614024 36.6665900122 0.7312551954 0.7500000000 0.7975286953 3.7108480378 5.4043614024 36.8476156417 0.2634642326 0.7500000000 0.8013018205 -0.1273984563 5.4043614024 39.1392600223 -0.0057097356 0.7500000000 0.8510372161 7.1971191117 5.4043614024 39.7914616311 0.5083692106 0.7500000000 0.8653978166 -0.0592159211 1.8014538008 41.7873510270 -0.0007061758 0.2500000000 0.9086187221 7.0559666269 1.8014538008 42.3657865612 0.4986758220 0.2500000000 0.9213702389 10.8172784512 1.8014538008 44.6814764765 0.7628309479 0.2500000000 0.9718143981 3.3065277747 1.8014538008 44.6879844922 0.2357367806 0.2500000000 0.9717721607 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4409 0.0000 0.0002 14.2494 -0.0000 -0.0541 0.0000 0.8720 0.0000 -0.0000 7.2058 0.0000 0.0005 -0.0000 0.1366 -0.0160 -0.0000 45.9900 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.24937 a2= 7.20582 a3= 45.98999 a.u. a = 90.00000 b = 90.13186 g = 90.00000 deg. axis angle 19.09951 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4409 0.0000 0.0002 14.2494 -0.0000 -0.0541 0.0000 0.8720 0.0000 -0.0000 7.2058 0.0000 0.0005 -0.0000 0.1366 -0.0160 -0.0000 45.9900 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.301516738 5.404361402 12.047270732 0.000000000 2 8.417623738 5.404361402 10.622802029 0.000000000 3 3.818487611 1.801453801 9.307338842 0.000000000 4 10.484412155 1.801453801 9.126313213 0.000000000 5 0.073301650 1.801453801 6.850701099 0.000000000 6 6.998141081 1.801453801 6.182467223 0.000000000 7 0.005119115 5.404361402 4.202610094 0.000000000 8 7.139293566 5.404361402 3.608142293 0.000000000 9 3.377981742 5.404361402 1.292452378 0.000000000 10 10.888732418 5.404361402 1.285944362 0.000000000 11 9.893743454 1.801453801 33.926658122 0.000000000 12 5.777636455 1.801453801 35.351126825 0.000000000 13 10.376772582 5.404361402 36.666590012 0.000000000 14 3.710848038 5.404361402 36.847615642 0.000000000 15 -0.127398456 5.404361402 39.139260022 0.000000000 16 7.197119112 5.404361402 39.791461631 0.000000000 17 -0.059215921 1.801453801 41.787351027 0.000000000 18 7.055966627 1.801453801 42.365786561 0.000000000 19 10.817278451 1.801453801 44.681476476 0.000000000 20 3.306527775 1.801453801 44.687984492 0.000000000 === Symmetrized internal coordinates === 1 0.302869340 0.750000000 0.262059939 2 0.591614781 0.750000000 0.231187126 3 0.268744805 0.250000000 0.202471305 4 0.736535767 0.250000000 0.198698180 5 0.005709736 0.250000000 0.148962784 6 0.491630789 0.250000000 0.134602183 7 0.000706176 0.750000000 0.091381278 8 0.501324178 0.750000000 0.078629761 9 0.237169052 0.750000000 0.028185602 10 0.764263219 0.750000000 0.028227839 11 0.697130660 0.250000000 0.737940061 12 0.408385219 0.250000000 0.768812874 13 0.731255195 0.750000000 0.797528695 14 0.263464233 0.750000000 0.801301820 15 -0.005709736 0.750000000 0.851037216 16 0.508369211 0.750000000 0.865397817 17 -0.000706176 0.250000000 0.908618722 18 0.498675822 0.250000000 0.921370239 19 0.762830948 0.250000000 0.971814398 20 0.235736781 0.250000000 0.971772161 === Lattice parameters === a ,b ,c = 14.24936602 7.20581520 45.98999294 Bohr alpha,beta,gamma = 90.00000000 90.13186024 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 3.6029 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 3.6029 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 59 KNXP,KNYP,KNZP = 19 10 59 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 59 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5107 40817 40817 !pwBS kgp_reduced = 40817 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40817 !kgp = 40817 !kgp_reduced = 40817 !|| ista_kngp, iend_kngp = 1, 2041, mp_kngp = 2041, kngp = 40817 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 794 n_rGpv = 19 10 59 mmdim = 38 20 118 !pwBS: g_list size = 38 20 118 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 134332864 59876224 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 59876416 59024320 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3270 0.0682 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1090 0.0682 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5130 5130 6371 !# JJT(=sum(iba)) = 10207 MEAN GRV = 3.99983076 !# pwbs kg_gamma = 0 ! iba( 1) = 5077, nbase( 5077, 1) = 6371 ! iba( 2) = 5130, nbase( 5130, 2) = 5763 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2041, mp_kgpm = 2041, kgpm = 40817 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5077 <> !|| ik = 2 iba( 2) = 5130 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002021943068 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2021943068D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40817 newldg = 13563 Ewald sum = 0.211872134491D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 14 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.89100 1 1 2 8 m_XC_cal_potential 0.08900 4 2 3 15 m_ES_Vnonlocal_W 0.03600 8 3 4 13 m_ES_WF_in_Rspace(1) 0.03100 42 4 5 11 betar_dot_Psi 0.03100 12 5 6 2 m_PP_vanderbilt_type 0.01900 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 16 evolve_WFs_in_subspace 0.01400 2 8 9 10 modified_gram_schmidt 0.01300 4 9 10 4 m_PP_local_part 0.01300 1 10 11 12 energy_eigen_values 0.01000 4 11 12 22 m_CD_softpart 0.00700 1 12 13 28 m_Force_term_Elocal_and_Epc 0.00100 1 13 14 30 m_CD_wd_chgq 0.00100 1 14 <> ---- iteration(total, unitcell, ionic, elelctronic) = 4651 117 1 1 ---- TOTAL ENERGY FOR 4651 -TH ITER= -47.865849098556 edel = 0.307393D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.747139275174 HA= 218.081269144429 XC= -21.878674247782 LO= -525.116088225428 NL= 17.428370463781 EW= 211.872134491269 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1065, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 4651) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.22 6 1 2 17 decide_correction_vector 0.05500 21.07 6 2 3 15 m_ES_Vnonlocal_W 0.04100 15.71 8 3 4 13 m_ES_WF_in_Rspace(1) 0.03900 14.94 54 4 5 20 prepare_Hloc_phi 0.03800 14.56 6 5 6 11 betar_dot_Psi 0.03100 11.88 10 6 7 8 m_XC_cal_potential 0.02400 9.20 2 7 8 16 evolve_WFs_in_subspace 0.01300 4.98 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00900 3.45 6 9 10 22 m_CD_softpart 0.00800 3.07 1 10 Total cputime of ( 4651 )-th iteration 0.26100 / 1009.210 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4652 117 1 2 ---- TOTAL ENERGY FOR 4652 -TH ITER= -75.909483718471 edel = -0.280436D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.710569427094 HA= 306.600728890827 XC= -24.202055828720 LO= -623.552852320631 NL= 20.661991621691 EW= 211.872134491269 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 167, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4653 117 1 3 ---- TOTAL ENERGY FOR 4653 -TH ITER= -77.648864442870 edel = -0.173938D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.587592796555 HA= 306.569354112377 XC= -24.333485049685 LO= -622.967257770171 NL= 19.622796976785 EW= 211.872134491269 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4654 117 1 4 ---- TOTAL ENERGY FOR 4654 -TH ITER= -78.164151995869 edel = -0.515288D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.209980327405 HA= 301.845646047775 XC= -24.265796546931 LO= -617.746477641012 NL= 18.920361325625 EW= 211.872134491269 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4655 117 1 5 ---- TOTAL ENERGY FOR 4655 -TH ITER= -78.443827346762 edel = -0.279675D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.284449480906 HA= 297.207450983351 XC= -23.941513594603 LO= -611.473997179295 NL= 17.607648471610 EW= 211.872134491269 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4656 117 1 6 ---- TOTAL ENERGY FOR 4656 -TH ITER= -78.476204814938 edel = -0.323775D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.282576742616 HA= 296.517013548026 XC= -23.940235453324 LO= -610.776060171708 NL= 17.568366028184 EW= 211.872134491269 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4657 117 1 7 ---- TOTAL ENERGY FOR 4657 -TH ITER= -78.507422960774 edel = -0.312181D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.314922045603 HA= 295.471406615459 XC= -23.952469797941 LO= -609.708289605271 NL= 17.494873290107 EW= 211.872134491269 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4658 117 1 8 ---- TOTAL ENERGY FOR 4658 -TH ITER= -78.520927680630 edel = -0.135047D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.284862438972 HA= 294.928027230777 XC= -23.941344044832 LO= -609.126095402741 NL= 17.461487605925 EW= 211.872134491269 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 10, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4659 117 1 9 ---- TOTAL ENERGY FOR 4659 -TH ITER= -78.574733046466 edel = -0.538054D-01 : SOLVER = SUBMAT + RMM3 KI= 30.157959523126 HA= 291.664187795682 XC= -23.894024443038 LO= -605.788856134116 NL= 17.413865720611 EW= 211.872134491269 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1162, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 4659) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.47 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03000 18.63 36 2 3 11 betar_dot_Psi 0.03000 18.63 10 3 4 8 m_XC_cal_potential 0.02400 14.91 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.70 2 5 6 22 m_CD_softpart 0.00700 4.35 1 6 7 12 energy_eigen_values 0.00600 3.73 2 7 8 10 modified_gram_schmidt 0.00300 1.86 2 8 9 25 m_CD_mix_pulay 0.00100 0.62 1 9 Total cputime of ( 4659 )-th iteration 0.16100 / 1011.198 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4660 117 1 10 ---- TOTAL ENERGY FOR 4660 -TH ITER= -78.587871273491 edel = -0.131382D-01 : SOLVER = SUBMAT + RMM3 KI= 30.086494749646 HA= 289.839668965722 XC= -23.868200139050 LO= -603.899185269552 NL= 17.381215928474 EW= 211.872134491269 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 52, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4661 117 1 11 ---- TOTAL ENERGY FOR 4661 -TH ITER= -78.589819361473 edel = -0.194809D-02 : SOLVER = SUBMAT + RMM3 KI= 30.121386395776 HA= 290.509547767014 XC= -23.880748806787 LO= -604.620858522913 NL= 17.408719314168 EW= 211.872134491269 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2338, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4662 117 1 12 ---- TOTAL ENERGY FOR 4662 -TH ITER= -78.592020972448 edel = -0.220161D-02 : SOLVER = SUBMAT + RMM3 KI= 30.135312019777 HA= 290.035830787973 XC= -23.884953773458 LO= -604.167146833777 NL= 17.416802335769 EW= 211.872134491269 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2970, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4663 117 1 13 ---- TOTAL ENERGY FOR 4663 -TH ITER= -78.600797481440 edel = -0.877651D-02 : SOLVER = SUBMAT + RMM3 KI= 30.103722894900 HA= 288.885326511629 XC= -23.872690823046 LO= -602.996096805376 NL= 17.406806249185 EW= 211.872134491269 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4259, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4664 117 1 14 ---- TOTAL ENERGY FOR 4664 -TH ITER= -78.604162735532 edel = -0.336525D-02 : SOLVER = SUBMAT + RMM3 KI= 30.066845432357 HA= 287.625156130681 XC= -23.857066137475 LO= -601.698183848550 NL= 17.386951196186 EW= 211.872134491269 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3946, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4665 117 1 15 ---- TOTAL ENERGY FOR 4665 -TH ITER= -78.604484305102 edel = -0.321570D-03 : SOLVER = SUBMAT + RMM3 KI= 30.036351881745 HA= 287.039306557128 XC= -23.845991432973 LO= -601.070805191456 NL= 17.364519389185 EW= 211.872134491269 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2695, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4666 117 1 16 ---- TOTAL ENERGY FOR 4666 -TH ITER= -78.604855397190 edel = -0.371092D-03 : SOLVER = SUBMAT + RMM3 KI= 30.025975257166 HA= 287.203774820439 XC= -23.842086138389 LO= -601.225810991222 NL= 17.361157163547 EW= 211.872134491269 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1027, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 4666) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04200 25.15 8 1 2 11 betar_dot_Psi 0.03200 19.16 10 2 3 13 m_ES_WF_in_Rspace(1) 0.03000 17.96 36 3 4 8 m_XC_cal_potential 0.02900 17.37 2 4 5 16 evolve_WFs_in_subspace 0.01300 7.78 2 5 6 22 m_CD_softpart 0.00700 4.19 1 6 7 12 energy_eigen_values 0.00500 2.99 2 7 8 10 modified_gram_schmidt 0.00200 1.20 2 8 9 25 m_CD_mix_pulay 0.00100 0.60 1 9 Total cputime of ( 4666 )-th iteration 0.16700 / 1012.328 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4667 117 1 17 ---- TOTAL ENERGY FOR 4667 -TH ITER= -78.605125769122 edel = -0.270372D-03 : SOLVER = SUBMAT + RMM3 KI= 30.035599788853 HA= 287.546472101805 XC= -23.846400231052 LO= -601.581321764758 NL= 17.368389844762 EW= 211.872134491269 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4668 117 1 18 ---- TOTAL ENERGY FOR 4668 -TH ITER= -78.605035904133 edel = 0.898650D-04 : SOLVER = SUBMAT + RMM3 KI= 30.037146369672 HA= 287.674940052723 XC= -23.847072547216 LO= -601.711850447123 NL= 17.369666176541 EW= 211.872134491269 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4669 117 1 19 ---- TOTAL ENERGY FOR 4669 -TH ITER= -78.605137846282 edel = -0.101942D-03 : SOLVER = SUBMAT + RMM3 KI= 30.033858405913 HA= 287.578219972526 XC= -23.845697814259 LO= -601.612206827383 NL= 17.368553925653 EW= 211.872134491269 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4670 117 1 20 ---- TOTAL ENERGY FOR 4670 -TH ITER= -78.605185946686 edel = -0.481004D-04 : SOLVER = SUBMAT + RMM3 KI= 30.030779975694 HA= 287.435187069173 XC= -23.844401674222 LO= -601.466498342085 NL= 17.367612533484 EW= 211.872134491269 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4671 117 1 21 ---- TOTAL ENERGY FOR 4671 -TH ITER= -78.605189280941 edel = -0.333425D-05 : SOLVER = SUBMAT + RMM3 KI= 30.030289411451 HA= 287.411691037201 XC= -23.844222440442 LO= -601.442459465668 NL= 17.367377685246 EW= 211.872134491269 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4672 117 1 22 ---- TOTAL ENERGY FOR 4672 -TH ITER= -78.605190262799 edel = -0.981858D-06 : SOLVER = SUBMAT + RMM3 KI= 30.029828952195 HA= 287.390644807573 XC= -23.844005590968 LO= -601.420982054145 NL= 17.367189131277 EW= 211.872134491269 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4673 117 1 23 ---- TOTAL ENERGY FOR 4673 -TH ITER= -78.605191580068 edel = -0.131727D-05 : SOLVER = SUBMAT + RMM3 KI= 30.030113102344 HA= 287.397857355580 XC= -23.844122975274 LO= -601.428534583221 NL= 17.367361029233 EW= 211.872134491269 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4674 117 1 24 ---- TOTAL ENERGY FOR 4674 -TH ITER= -78.605192295580 edel = -0.715511D-06 : SOLVER = SUBMAT + RMM3 KI= 30.030278067589 HA= 287.405830388171 XC= -23.844186446413 LO= -601.436658673977 NL= 17.367409877782 EW= 211.872134491269 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4675 117 1 25 ---- TOTAL ENERGY FOR 4675 -TH ITER= -78.605192552696 edel = -0.257117D-06 : SOLVER = SUBMAT + RMM3 KI= 30.030385438793 HA= 287.409529360849 XC= -23.844230139099 LO= -601.440493777916 NL= 17.367482073407 EW= 211.872134491269 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4676 117 1 26 ---- TOTAL ENERGY FOR 4676 -TH ITER= -78.605192661194 edel = -0.108498D-06 : SOLVER = SUBMAT + RMM3 KI= 30.030452275293 HA= 287.417073959307 XC= -23.844253626354 LO= -601.448121736459 NL= 17.367521975750 EW= 211.872134491269 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4677 117 1 27 ---- TOTAL ENERGY FOR 4677 -TH ITER= -78.605192720461 edel = -0.592671D-07 : SOLVER = SUBMAT + RMM3 KI= 30.030417433742 HA= 287.415649661762 XC= -23.844239569132 LO= -601.446661018611 NL= 17.367506280508 EW= 211.872134491269 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4678 117 1 28 ---- TOTAL ENERGY FOR 4678 -TH ITER= -78.605192746683 edel = -0.262215D-07 : SOLVER = SUBMAT + RMM3 KI= 30.030415677317 HA= 287.415392475978 XC= -23.844238113748 LO= -601.446404958007 NL= 17.367507680508 EW= 211.872134491269 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4679 117 1 29 ---- TOTAL ENERGY FOR 4679 -TH ITER= -78.605192776333 edel = -0.296502D-07 : SOLVER = SUBMAT + RMM3 KI= 30.030392824709 HA= 287.414430793858 XC= -23.844228885862 LO= -601.445410054823 NL= 17.367488054516 EW= 211.872134491269 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4680 117 1 30 ---- TOTAL ENERGY FOR 4680 -TH ITER= -78.605192784006 edel = -0.767295D-08 : SOLVER = SUBMAT + RMM3 KI= 30.030388470383 HA= 287.414195984278 XC= -23.844227479540 LO= -601.445168941301 NL= 17.367484690905 EW= 211.872134491269 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4681 117 1 31 ---- TOTAL ENERGY FOR 4681 -TH ITER= -78.605192788069 edel = -0.406359D-08 : SOLVER = SUBMAT + RMM3 KI= 30.030389788770 HA= 287.414340397509 XC= -23.844227931524 LO= -601.445313568085 NL= 17.367484033991 EW= 211.872134491269 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4682 117 1 32 ---- TOTAL ENERGY FOR 4682 -TH ITER= -78.605192790972 edel = -0.290288D-08 : SOLVER = SUBMAT + RMM3 KI= 30.030379979598 HA= 287.413715108973 XC= -23.844223901195 LO= -601.444677665080 NL= 17.367479195463 EW= 211.872134491269 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4683 117 1 33 ---- TOTAL ENERGY FOR 4683 -TH ITER= -78.605192792402 edel = -0.143011D-08 : SOLVER = SUBMAT + RMM3 KI= 30.030376190758 HA= 287.413588445231 XC= -23.844222266936 LO= -601.444547990048 NL= 17.367478337323 EW= 211.872134491269 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1430D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.953129062371D-03 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 4683 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 2 8.417624 5.404361 10.622802 0.000225 0.000000 0.000926 0.000953 !forc 2 12 5.777636 1.801454 35.351127 -0.000225 0.000000 -0.000926 0.000953 !forc 3 4 10.484412 1.801454 9.126313 -0.000120 0.000000 0.000913 0.000921 !forc 4 14 3.710848 5.404361 36.847616 0.000120 0.000000 -0.000913 0.000921 !forc 5 13 10.376773 5.404361 36.666590 0.000112 0.000000 -0.000721 0.000729 !forc 6 3 3.818488 1.801454 9.307339 -0.000112 0.000000 0.000721 0.000729 !forc 7 11 9.893743 1.801454 33.926658 -0.000138 0.000000 -0.000654 0.000668 !forc 8 1 4.301517 5.404361 12.047271 0.000138 0.000000 0.000654 0.000668 !forc 9 5 0.073302 1.801454 6.850701 -0.000251 0.000000 0.000504 0.000563 !forc 10 15 -0.127398 5.404361 39.139260 0.000251 0.000000 -0.000504 0.000563 STRESS TENSOR KI 0.0042119121 0.0000000000 0.0000086195 0.0000000000 0.0042251450 0.0000000000 0.0000086195 0.0000000000 0.0042818535 STRESS TENSOR G1 -0.0004181347 -0.0000000000 -0.0000044597 -0.0000000000 -0.0004164739 -0.0000000000 -0.0000044597 -0.0000000000 -0.0004281488 STRESS TENSOR G2 0.0002962842 0.0000000000 0.0000029582 0.0000000000 0.0002962096 0.0000000000 0.0000029582 0.0000000000 0.0003023296 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014251083 -0.0000000000 0.0000000000 -0.0000000000 -0.0014251083 -0.0000000000 0.0000000000 -0.0000000000 -0.0014251083 STRESS TENSOR XC -0.0015469588 -0.0000000000 -0.0000015015 -0.0000000000 -0.0015453725 -0.0000000000 -0.0000015015 -0.0000000000 -0.0015509275 STRESS TENSOR LO -0.1229558147 -0.0000000000 0.0009732664 -0.0000000000 -0.1248747176 -0.0000000000 0.0009732664 -0.0000000000 0.1185692429 STRESS TENSOR HA 0.0593579493 0.0000000000 -0.0003072179 0.0000000000 0.0601612103 0.0000000000 -0.0003072179 0.0000000000 -0.0586544248 STRESS TENSOR NL 0.0051580927 0.0000000000 -0.0000518741 0.0000000000 0.0051608179 0.0000000000 -0.0000518741 0.0000000000 0.0051277952 STRESS TENSOR EW 0.0557734964 0.0000000000 -0.0006214273 0.0000000000 0.0568701334 0.0000000000 -0.0006214273 0.0000000000 -0.0677760146 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000013231 -0.0000000000 -0.0000001349 -0.0000000000 -0.0000027836 -0.0000000000 -0.0000001349 -0.0000000000 -0.0000024753 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000013231 -0.0000000000 -0.0000001349 -0.0000000000 -0.0000027836 -0.0000000000 -0.0000001349 -0.0000000000 -0.0000024753 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.30151674 5.40436140 12.04727073 0.3028693 0.7500000 0.2620599 !ion 2 8.41762374 5.40436140 10.62280203 0.5916148 0.7500000 0.2311871 !ion 3 3.81848761 1.80145380 9.30733884 0.2687448 0.2500000 0.2024713 !ion 4 10.48441215 1.80145380 9.12631321 0.7365358 0.2500000 0.1986982 !ion 5 0.07330165 1.80145380 6.85070110 0.0057097 0.2500000 0.1489628 !ion 6 6.99814108 1.80145380 6.18246722 0.4916308 0.2500000 0.1346022 !ion 7 0.00511912 5.40436140 4.20261009 0.0007062 0.7500000 0.0913813 !ion 8 7.13929357 5.40436140 3.60814229 0.5013242 0.7500000 0.0786298 !ion 9 3.37798174 5.40436140 1.29245238 0.2371691 0.7500000 0.0281856 !ion 10 10.88873242 5.40436140 1.28594436 0.7642632 0.7500000 0.0282278 !ion 11 9.89374345 1.80145380 33.92665812 0.6971307 0.2500000 0.7379401 !ion 12 5.77763645 1.80145380 35.35112683 0.4083852 0.2500000 0.7688129 !ion 13 10.37677258 5.40436140 36.66659001 0.7312552 0.7500000 0.7975287 !ion 14 3.71084804 5.40436140 36.84761564 0.2634642 0.7500000 0.8013018 !ion 15 -0.12739846 5.40436140 39.13926002 -0.0057097 0.7500000 0.8510372 !ion 16 7.19711911 5.40436140 39.79146163 0.5083692 0.7500000 0.8653978 !ion 17 -0.05921592 1.80145380 41.78735103 -0.0007062 0.2500000 0.9086187 !ion 18 7.05596663 1.80145380 42.36578656 0.4986758 0.2500000 0.9213702 !ion 19 10.81727845 1.80145380 44.68147648 0.7628309 0.2500000 0.9718144 !ion 20 3.30652777 1.80145380 44.68798449 0.2357368 0.2500000 0.9717722 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.06557602 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.005320 0.015999 0.023073 0.070491 0.081950 0.098311 ik = 2 0.029187 0.041987 0.048585 0.098017 0.099351 0.129437 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 13 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.04000 8 2 3 11 betar_dot_Psi 0.03100 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02900 36 4 5 26 m_Force_term_drv_of_flmt 0.01500 1 5 6 16 evolve_WFs_in_subspace 0.01300 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00500 2 8 9 10 modified_gram_schmidt 0.00300 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 23 m_CD_hardpart 0.00100 1 11 12 28 m_Force_term_Elocal_and_Epc 0.00100 1 12 13 30 m_CD_wd_chgq 0.00100 1 13 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.302869 0.750000 0.262060 4.3015 5.4044 12.0473 1 1 1 !** 2 0.591615 0.750000 0.231187 8.4176 5.4044 10.6228 1 1 1 !** 3 0.268745 0.250000 0.202471 3.8185 1.8015 9.3073 1 1 1 !** 4 0.736536 0.250000 0.198698 10.4844 1.8015 9.1263 1 1 1 !** 5 0.005710 0.250000 0.148963 0.0733 1.8015 6.8507 1 1 1 !** 6 0.491631 0.250000 0.134602 6.9981 1.8015 6.1825 1 1 1 !** 7 0.000706 0.750000 0.091381 0.0051 5.4044 4.2026 1 1 1 !** 8 0.501324 0.750000 0.078630 7.1393 5.4044 3.6081 1 1 1 !** 9 0.237169 0.750000 0.028186 3.3780 5.4044 1.2925 1 1 1 !** 10 0.764263 0.750000 0.028228 10.8887 5.4044 1.2859 1 1 1 !** 11 0.697131 0.250000 0.737940 9.8937 1.8015 33.9267 1 1 1 !** 12 0.408385 0.250000 0.768813 5.7776 1.8015 35.3511 1 1 1 !** 13 0.731255 0.750000 0.797529 10.3768 5.4044 36.6666 1 1 1 !** 14 0.263464 0.750000 0.801302 3.7108 5.4044 36.8476 1 1 1 !** 15 -0.005710 0.750000 0.851037 -0.1274 5.4044 39.1393 1 1 1 !** 16 0.508369 0.750000 0.865398 7.1971 5.4044 39.7915 1 1 1 !** 17 -0.000706 0.250000 0.908619 -0.0592 1.8015 41.7874 1 1 1 !** 18 0.498676 0.250000 0.921370 7.0560 1.8015 42.3658 1 1 1 !** 19 0.762831 0.250000 0.971814 10.8173 1.8015 44.6815 1 1 1 !** 20 0.235737 0.250000 0.971772 3.3065 1.8015 44.6880 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2493569987 -0.0000000000 -0.0160322671 b_vector -0.0000000000 7.2058152032 -0.0000000000 c_vector -0.0540968059 0.0000000000 45.9899611214 -- stress tensor obtained from iteration_unit_cell 117 -- -0.0000013231 -0.0000000000 -0.0000001349 -0.0000000000 -0.0000027836 -0.0000000000 -0.0000001349 -0.0000000000 -0.0000024753 -- current cps and pos -- 4.3015167385 5.4043614024 12.0472707323 0.3028693396 0.7500000000 0.2620599392 8.4176237382 5.4043614024 10.6228020288 0.5916147812 0.7500000000 0.2311871264 3.8184876109 1.8014538008 9.3073388420 0.2687448046 0.2500000000 0.2024713047 10.4844121550 1.8014538008 9.1263132125 0.7365357674 0.2500000000 0.1986981795 0.0733016504 1.8014538008 6.8507010991 0.0057097356 0.2500000000 0.1489627839 6.9981410810 1.8014538008 6.1824672231 0.4916307894 0.2500000000 0.1346021834 0.0051191152 5.4043614024 4.2026100944 0.0007061758 0.7500000000 0.0913812779 7.1392935658 5.4043614024 3.6081422930 0.5013241780 0.7500000000 0.0786297611 3.3779817415 5.4043614024 1.2924523778 0.2371690521 0.7500000000 0.0281856019 10.8887324181 5.4043614024 1.2859443621 0.7642632194 0.7500000000 0.0282278393 9.8937434543 1.8014538008 33.9266581220 0.6971306604 0.2500000000 0.7379400608 5.7776364546 1.8014538008 35.3511268254 0.4083852188 0.2500000000 0.7688128736 10.3767725818 5.4043614024 36.6665900122 0.7312551954 0.7500000000 0.7975286953 3.7108480378 5.4043614024 36.8476156417 0.2634642326 0.7500000000 0.8013018205 -0.1273984563 5.4043614024 39.1392600223 -0.0057097356 0.7500000000 0.8510372161 7.1971191117 5.4043614024 39.7914616311 0.5083692106 0.7500000000 0.8653978166 -0.0592159211 1.8014538008 41.7873510270 -0.0007061758 0.2500000000 0.9086187221 7.0559666269 1.8014538008 42.3657865612 0.4986758220 0.2500000000 0.9213702389 10.8172784512 1.8014538008 44.6814764765 0.7628309479 0.2500000000 0.9718143981 3.3065277747 1.8014538008 44.6879844922 0.2357367806 0.2500000000 0.9717721607 -- max. stress : 0.0000027836 -- -- force acting on the unit cell -- a_vector -0.0000188506 0.0000000000 -0.0000018822 b_vector 0.0000000000 -0.0000200579 0.0000000000 c_vector -0.0000061315 -0.0000000000 -0.0001138337 !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0009347782 -0.0000000000 -0.0005232913 b_vector 0.0000000000 0.0015818498 -0.0000000000 c_vector -0.0016848261 -0.0000000000 -0.0106837454 max: 0.0106837454 -- new lattice -- a_vector 14.2484222205 -0.0000000000 -0.0165555584 b_vector -0.0000000000 7.2073970530 -0.0000000000 c_vector -0.0557816320 0.0000000000 45.9792773760 -- new cps and pos -- 4.3007920974 5.4055477897 12.0443124617 0.3028693396 0.7500000000 0.2620599392 8.4166811995 5.4055477897 10.6200224975 0.5916147812 0.7500000000 0.2311871264 3.8178952652 1.8018492632 9.3050350583 0.2687448046 0.2500000000 0.2024713047 10.4833888856 1.8018492632 9.1238049490 0.7365357674 0.2500000000 0.1986981795 0.0730453367 1.8018492632 6.8491066308 0.0057097356 0.2500000000 0.1489627839 6.9974547340 1.8018492632 6.1807719015 0.4916307894 0.2500000000 0.1346021834 0.0049644935 5.4055477897 4.2016334306 0.0007061758 0.7500000000 0.0913812779 7.1386924614 5.4055477897 3.6070398941 0.5013241780 0.7500000000 0.0786297611 3.3777125532 5.4055477897 1.2920271415 0.2371690521 0.7500000000 0.0281856019 10.8879704425 5.4055477897 1.2852428508 0.7642632194 0.7500000000 0.0282278393 9.8918484911 1.8018492632 33.9184093558 0.6971306604 0.2500000000 0.7379400608 5.7759593890 1.8018492632 35.3426993200 0.4083852188 0.2500000000 0.7688128736 10.3747453233 5.4055477897 36.6576867592 0.7312551954 0.7500000000 0.7975286953 3.7092517029 5.4055477897 36.8389168686 0.2634642326 0.7500000000 0.8013018205 -0.1288269687 5.4055477897 39.1301707452 -0.0057097356 0.7500000000 0.8510372161 7.1951858545 5.4055477897 39.7819499160 0.5083692106 0.7500000000 0.8653978166 -0.0607461256 1.8018492632 41.7776439454 -0.0007061758 0.2500000000 0.9086187221 7.0539481270 1.8018492632 42.3556819235 0.4986758220 0.2500000000 0.9213702389 10.8149280352 1.8018492632 44.6706946760 0.7628309479 0.2500000000 0.9718143981 3.3046701460 1.8018492632 44.6774789668 0.2357367806 0.2500000000 0.9717721607 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4410 0.0000 0.0002 14.2484 -0.0000 -0.0558 0.0000 0.8718 0.0000 -0.0000 7.2074 0.0000 0.0005 -0.0000 0.1367 -0.0166 -0.0000 45.9793 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.24843 a2= 7.20740 a3= 45.97931 a.u. a = 90.00000 b = 90.13608 g = 90.00000 deg. axis angle 19.10203 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4410 0.0000 0.0002 14.2484 -0.0000 -0.0558 0.0000 0.8718 0.0000 -0.0000 7.2074 0.0000 0.0005 -0.0000 0.1367 -0.0166 -0.0000 45.9793 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.300792097 5.405547790 12.044312462 0.000000000 2 8.416681200 5.405547790 10.620022498 0.000000000 3 3.817895265 1.801849263 9.305035058 0.000000000 4 10.483388886 1.801849263 9.123804949 0.000000000 5 0.073045337 1.801849263 6.849106631 0.000000000 6 6.997454734 1.801849263 6.180771902 0.000000000 7 0.004964494 5.405547790 4.201633431 0.000000000 8 7.138692461 5.405547790 3.607039894 0.000000000 9 3.377712553 5.405547790 1.292027142 0.000000000 10 10.887970443 5.405547790 1.285242851 0.000000000 11 9.891848491 1.801849263 33.918409356 0.000000000 12 5.775959389 1.801849263 35.342699320 0.000000000 13 10.374745323 5.405547790 36.657686759 0.000000000 14 3.709251703 5.405547790 36.838916869 0.000000000 15 -0.128826969 5.405547790 39.130170745 0.000000000 16 7.195185854 5.405547790 39.781949916 0.000000000 17 -0.060746126 1.801849263 41.777643945 0.000000000 18 7.053948127 1.801849263 42.355681923 0.000000000 19 10.814928035 1.801849263 44.670694676 0.000000000 20 3.304670146 1.801849263 44.677478967 0.000000000 === Symmetrized internal coordinates === 1 0.302869340 0.750000000 0.262059939 2 0.591614781 0.750000000 0.231187126 3 0.268744805 0.250000000 0.202471305 4 0.736535767 0.250000000 0.198698180 5 0.005709736 0.250000000 0.148962784 6 0.491630789 0.250000000 0.134602183 7 0.000706176 0.750000000 0.091381278 8 0.501324178 0.750000000 0.078629761 9 0.237169052 0.750000000 0.028185602 10 0.764263219 0.750000000 0.028227839 11 0.697130660 0.250000000 0.737940061 12 0.408385219 0.250000000 0.768812874 13 0.731255195 0.750000000 0.797528695 14 0.263464233 0.750000000 0.801301820 15 -0.005709736 0.750000000 0.851037216 16 0.508369211 0.750000000 0.865397817 17 -0.000706176 0.250000000 0.908618722 18 0.498675822 0.250000000 0.921370239 19 0.762830948 0.250000000 0.971814398 20 0.235736781 0.250000000 0.971772161 === Lattice parameters === a ,b ,c = 14.24843184 7.20739705 45.97931121 Bohr alpha,beta,gamma = 90.00000000 90.13608388 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 3.6037 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 3.6037 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 59 KNXP,KNYP,KNZP = 19 10 59 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 59 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5105 40819 40819 !pwBS kgp_reduced = 40819 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40819 !kgp = 40819 !kgp_reduced = 40819 !|| ista_kngp, iend_kngp = 1, 2041, mp_kngp = 2041, kngp = 40819 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 794 n_rGpv = 19 10 59 mmdim = 38 20 118 !pwBS: g_list size = 38 20 118 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 99521280 131729344 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 99486528 99516928 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3269 0.0682 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1090 0.0682 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5130 5130 6371 !# JJT(=sum(iba)) = 10205 MEAN GRV = 3.99927620 !# pwbs kg_gamma = 0 ! iba( 1) = 5075, nbase( 5075, 1) = 6371 ! iba( 2) = 5130, nbase( 5130, 2) = 5767 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2041, mp_kgpm = 2041, kgpm = 40819 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5075 <> !|| ik = 2 iba( 2) = 5130 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002022101843 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2022101843D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40819 newldg = 13561 Ewald sum = 0.211755910131D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 17 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.88400 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 15 m_ES_Vnonlocal_W 0.04000 8 3 4 11 betar_dot_Psi 0.03500 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03300 42 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01500 1 7 8 16 evolve_WFs_in_subspace 0.01300 2 8 9 4 m_PP_local_part 0.01300 1 9 10 12 energy_eigen_values 0.01000 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00600 4 12 13 23 m_CD_hardpart 0.00100 1 13 14 25 m_CD_mix_pulay 0.00100 1 14 15 7 m_CD_initial_CD_by_Gauss_func_kt 0.00100 1 15 16 28 m_Force_term_Elocal_and_Epc 0.00100 1 16 17 30 m_CD_wd_chgq 0.00100 1 17 <> ---- iteration(total, unitcell, ionic, elelctronic) = 4684 118 1 1 ---- TOTAL ENERGY FOR 4684 -TH ITER= -47.893426103912 edel = 0.307118D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.547506777647 HA= 216.893974069028 XC= -21.874220790568 LO= -523.668102548530 NL= 17.451506257160 EW= 211.755910131351 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1346, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 4684) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06300 24.14 6 1 2 17 decide_correction_vector 0.05500 21.07 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.09 54 3 4 20 prepare_Hloc_phi 0.04000 15.33 6 4 5 15 m_ES_Vnonlocal_W 0.03700 14.18 8 5 6 8 m_XC_cal_potential 0.02400 9.20 2 6 7 11 betar_dot_Psi 0.02100 8.05 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.75 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.60 6 9 10 22 m_CD_softpart 0.00700 2.68 1 10 Total cputime of ( 4684 )-th iteration 0.26100 / 1016.450 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4685 118 1 2 ---- TOTAL ENERGY FOR 4685 -TH ITER= -75.832420706010 edel = -0.279390D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.792469438353 HA= 307.351630519291 XC= -24.241954354391 LO= -624.189933170829 NL= 20.699887152101 EW= 211.755910131351 PC= 0.000000000000 EN= -0.000430421885 PHYSICALLY CORRECT ENERGY = -75.832205495067 ### Warning(4202): Number of <> = 201, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4686 118 1 3 ---- TOTAL ENERGY FOR 4686 -TH ITER= -77.700401858602 edel = -0.186798D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.620537737465 HA= 305.422640043337 XC= -24.354916616255 LO= -621.775070478112 NL= 19.630497323612 EW= 211.755910131351 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4687 118 1 4 ---- TOTAL ENERGY FOR 4687 -TH ITER= -78.171186110775 edel = -0.470784D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.177499599435 HA= 302.014496885541 XC= -24.257266861762 LO= -617.775297622693 NL= 18.913471757352 EW= 211.755910131351 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4688 118 1 5 ---- TOTAL ENERGY FOR 4688 -TH ITER= -78.433585453806 edel = -0.262399D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.312434495232 HA= 297.531384636828 XC= -23.951652998884 LO= -611.719202579402 NL= 17.637540861067 EW= 211.755910131351 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 4688) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06800 25.09 6 1 2 17 decide_correction_vector 0.05700 21.03 6 2 3 13 m_ES_WF_in_Rspace(1) 0.03900 14.39 54 3 4 20 prepare_Hloc_phi 0.03900 14.39 6 4 5 15 m_ES_Vnonlocal_W 0.03800 14.02 8 5 6 11 betar_dot_Psi 0.02300 8.49 10 6 7 8 m_XC_cal_potential 0.02300 8.49 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.54 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01300 4.80 6 9 10 22 m_CD_softpart 0.01100 4.06 1 10 Total cputime of ( 4688 )-th iteration 0.27100 / 1017.505 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4689 118 1 6 ---- TOTAL ENERGY FOR 4689 -TH ITER= -78.472886979903 edel = -0.393015D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.312552867006 HA= 296.597948594383 XC= -23.950774544033 LO= -610.786172897783 NL= 17.597648869172 EW= 211.755910131351 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 4689) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06400 24.43 6 1 2 17 decide_correction_vector 0.05700 21.76 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04100 15.65 54 3 4 20 prepare_Hloc_phi 0.03800 14.50 6 4 5 15 m_ES_Vnonlocal_W 0.03400 12.98 8 5 6 11 betar_dot_Psi 0.02400 9.16 10 6 7 8 m_XC_cal_potential 0.02300 8.78 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.73 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.58 6 9 10 22 m_CD_softpart 0.00800 3.05 1 10 Total cputime of ( 4689 )-th iteration 0.26200 / 1017.767 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4690 118 1 7 ---- TOTAL ENERGY FOR 4690 -TH ITER= -78.521761369535 edel = -0.488744D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.297659347031 HA= 294.765688005281 XC= -23.947171509949 LO= -608.886107316656 NL= 17.492259973407 EW= 211.755910131351 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4691 118 1 8 ---- TOTAL ENERGY FOR 4691 -TH ITER= -78.530355167520 edel = -0.859380D-02 : SOLVER = SUBMAT + PKOSUGI KI= 30.283284727115 HA= 294.395447737870 XC= -23.941613335990 LO= -608.497890215599 NL= 17.474505787732 EW= 211.755910131351 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4692 118 1 9 ---- TOTAL ENERGY FOR 4692 -TH ITER= -78.545214487282 edel = -0.148593D-01 : SOLVER = SUBMAT + RMM3 KI= 30.226779323576 HA= 293.659573237497 XC= -23.918250815377 LO= -607.727438178793 NL= 17.458211814464 EW= 211.755910131351 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1044, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 4692) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 20.50 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02700 16.77 36 2 3 8 m_XC_cal_potential 0.02400 14.91 2 3 4 11 betar_dot_Psi 0.02200 13.66 10 4 5 16 evolve_WFs_in_subspace 0.01600 9.94 2 5 6 10 modified_gram_schmidt 0.01500 9.32 2 6 7 12 energy_eigen_values 0.00600 3.73 2 7 8 22 m_CD_softpart 0.00600 3.73 1 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 4692 )-th iteration 0.16100 / 1018.450 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4693 118 1 10 ---- TOTAL ENERGY FOR 4693 -TH ITER= -78.567945646704 edel = -0.227312D-01 : SOLVER = SUBMAT + RMM3 KI= 30.146285745473 HA= 291.971993504326 XC= -23.887246680238 LO= -605.966583828619 NL= 17.411695481002 EW= 211.755910131351 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2564, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4694 118 1 11 ---- TOTAL ENERGY FOR 4694 -TH ITER= -78.593897224038 edel = -0.259516D-01 : SOLVER = SUBMAT + RMM3 KI= 30.106462599389 HA= 289.812285149585 XC= -23.874191254513 LO= -603.794722661213 NL= 17.400358811363 EW= 211.755910131351 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3907, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4695 118 1 12 ---- TOTAL ENERGY FOR 4695 -TH ITER= -78.602814283678 edel = -0.891706D-02 : SOLVER = SUBMAT + RMM3 KI= 30.081296166405 HA= 288.057257163801 XC= -23.864749252366 LO= -602.027103457680 NL= 17.394574964811 EW= 211.755910131351 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3427, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4696 118 1 13 ---- TOTAL ENERGY FOR 4696 -TH ITER= -78.602289102451 edel = 0.525181D-03 : SOLVER = SUBMAT + RMM3 KI= 30.084175477974 HA= 287.640136664554 XC= -23.864975414229 LO= -601.612752954689 NL= 17.395216992587 EW= 211.755910131351 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3839, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4697 118 1 14 ---- TOTAL ENERGY FOR 4697 -TH ITER= -78.602276409028 edel = 0.126934D-04 : SOLVER = SUBMAT + RMM3 KI= 30.067315240782 HA= 287.181888351985 XC= -23.858703178398 LO= -601.129220438951 NL= 17.380533484202 EW= 211.755910131351 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2518, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4698 118 1 15 ---- TOTAL ENERGY FOR 4698 -TH ITER= -78.604485730838 edel = -0.220932D-02 : SOLVER = SUBMAT + RMM3 KI= 30.067305253832 HA= 287.874488805591 XC= -23.857808903323 LO= -601.834801844316 NL= 17.390420826026 EW= 211.755910131351 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2499, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4699 118 1 16 ---- TOTAL ENERGY FOR 4699 -TH ITER= -78.604725611211 edel = -0.239880D-03 : SOLVER = SUBMAT + RMM3 KI= 30.046805347266 HA= 287.780479973051 XC= -23.849806667356 LO= -601.712080520141 NL= 17.373966124618 EW= 211.755910131351 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 47, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4700 118 1 17 ---- TOTAL ENERGY FOR 4700 -TH ITER= -78.604902347517 edel = -0.176736D-03 : SOLVER = SUBMAT + RMM3 KI= 30.035974198455 HA= 287.583198282602 XC= -23.846148921054 LO= -601.503448756407 NL= 17.369612717536 EW= 211.755910131351 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4701 118 1 18 ---- TOTAL ENERGY FOR 4701 -TH ITER= -78.604973216208 edel = -0.708687D-04 : SOLVER = SUBMAT + RMM3 KI= 30.031348634368 HA= 287.495315279371 XC= -23.844517674515 LO= -601.409909506893 NL= 17.366879920110 EW= 211.755910131351 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4702 118 1 19 ---- TOTAL ENERGY FOR 4702 -TH ITER= -78.605131519964 edel = -0.158304D-03 : SOLVER = SUBMAT + RMM3 KI= 30.033621044184 HA= 287.421637333622 XC= -23.845513886153 LO= -601.339381039237 NL= 17.368594896269 EW= 211.755910131351 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4703 118 1 20 ---- TOTAL ENERGY FOR 4703 -TH ITER= -78.605157651616 edel = -0.261317D-04 : SOLVER = SUBMAT + RMM3 KI= 30.032377918733 HA= 287.345568997528 XC= -23.845055019127 LO= -601.261740315390 NL= 17.367780635288 EW= 211.755910131351 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4704 118 1 21 ---- TOTAL ENERGY FOR 4704 -TH ITER= -78.605165358937 edel = -0.770732D-05 : SOLVER = SUBMAT + RMM3 KI= 30.032142072037 HA= 287.321268932020 XC= -23.844933773080 LO= -601.237725078651 NL= 17.368172357386 EW= 211.755910131351 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4705 118 1 22 ---- TOTAL ENERGY FOR 4705 -TH ITER= -78.605167196264 edel = -0.183733D-05 : SOLVER = SUBMAT + RMM3 KI= 30.031228803570 HA= 287.288549527352 XC= -23.844570590446 LO= -601.203998481842 NL= 17.367713413750 EW= 211.755910131351 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4706 118 1 23 ---- TOTAL ENERGY FOR 4706 -TH ITER= -78.605167867491 edel = -0.671227D-06 : SOLVER = SUBMAT + RMM3 KI= 30.031137778594 HA= 287.287684699932 XC= -23.844538772640 LO= -601.203103295766 NL= 17.367741591038 EW= 211.755910131351 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4707 118 1 24 ---- TOTAL ENERGY FOR 4707 -TH ITER= -78.605168410184 edel = -0.542694D-06 : SOLVER = SUBMAT + RMM3 KI= 30.030950244056 HA= 287.289634808648 XC= -23.844461451971 LO= -601.204784861696 NL= 17.367582719428 EW= 211.755910131351 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4708 118 1 25 ---- TOTAL ENERGY FOR 4708 -TH ITER= -78.605168630405 edel = -0.220221D-06 : SOLVER = SUBMAT + RMM3 KI= 30.030943110539 HA= 287.291289237307 XC= -23.844462438753 LO= -601.206487421383 NL= 17.367638750534 EW= 211.755910131351 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4709 118 1 26 ---- TOTAL ENERGY FOR 4709 -TH ITER= -78.605168824919 edel = -0.194514D-06 : SOLVER = SUBMAT + RMM3 KI= 30.031044989992 HA= 287.299692627483 XC= -23.844499797670 LO= -601.215036781009 NL= 17.367720004933 EW= 211.755910131351 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4710 118 1 27 ---- TOTAL ENERGY FOR 4710 -TH ITER= -78.605168873402 edel = -0.484836D-07 : SOLVER = SUBMAT + RMM3 KI= 30.031069501694 HA= 287.300505360543 XC= -23.844509303956 LO= -601.215898247426 NL= 17.367753684390 EW= 211.755910131351 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4711 118 1 28 ---- TOTAL ENERGY FOR 4711 -TH ITER= -78.605168903528 edel = -0.301260D-07 : SOLVER = SUBMAT + RMM3 KI= 30.031017473795 HA= 287.298573383188 XC= -23.844489398186 LO= -601.213906121922 NL= 17.367725628247 EW= 211.755910131351 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4712 118 1 29 ---- TOTAL ENERGY FOR 4712 -TH ITER= -78.605168920243 edel = -0.167145D-07 : SOLVER = SUBMAT + RMM3 KI= 30.031009730477 HA= 287.298060248864 XC= -23.844486380022 LO= -601.213390569432 NL= 17.367727918519 EW= 211.755910131351 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4713 118 1 30 ---- TOTAL ENERGY FOR 4713 -TH ITER= -78.605168939204 edel = -0.189617D-07 : SOLVER = SUBMAT + RMM3 KI= 30.031023489926 HA= 287.298612099766 XC= -23.844491752634 LO= -601.213956920509 NL= 17.367734012896 EW= 211.755910131351 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4714 118 1 31 ---- TOTAL ENERGY FOR 4714 -TH ITER= -78.605168947294 edel = -0.808936D-08 : SOLVER = SUBMAT + RMM3 KI= 30.031015206885 HA= 287.298309662363 XC= -23.844488640150 LO= -601.213645759873 NL= 17.367730452131 EW= 211.755910131351 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4715 118 1 32 ---- TOTAL ENERGY FOR 4715 -TH ITER= -78.605168957020 edel = -0.972639D-08 : SOLVER = SUBMAT + RMM3 KI= 30.031011469484 HA= 287.298106151367 XC= -23.844487209961 LO= -601.213438099263 NL= 17.367728600002 EW= 211.755910131351 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4716 118 1 33 ---- TOTAL ENERGY FOR 4716 -TH ITER= -78.605168951441 edel = 0.557958D-08 : SOLVER = SUBMAT + RMM3 KI= 30.031013303172 HA= 287.298292712611 XC= -23.844487622573 LO= -601.213627161793 NL= 17.367729685792 EW= 211.755910131351 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4717 118 1 34 ---- TOTAL ENERGY FOR 4717 -TH ITER= -78.605168966610 edel = -0.151694D-07 : SOLVER = SUBMAT + RMM3 KI= 30.031011494866 HA= 287.298244356659 XC= -23.844486878630 LO= -601.213576615179 NL= 17.367728544322 EW= 211.755910131351 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4718 118 1 35 ---- TOTAL ENERGY FOR 4718 -TH ITER= -78.605168967136 edel = -0.525830D-09 : SOLVER = SUBMAT + RMM3 KI= 30.031010805496 HA= 287.298195924376 XC= -23.844486433648 LO= -601.213527843361 NL= 17.367728448650 EW= 211.755910131351 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.5258D-09 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 4718 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 4 10.483389 1.801849 9.123805 -0.000138 0.000000 0.000982 0.000992 !forc 2 14 3.709252 5.405548 36.838917 0.000138 0.000000 -0.000982 0.000992 !forc 3 12 5.775959 1.801849 35.342699 -0.000275 0.000000 -0.000937 0.000977 !forc 4 2 8.416681 5.405548 10.620022 0.000275 0.000000 0.000937 0.000977 !forc 5 13 10.374745 5.405548 36.657687 0.000116 0.000000 -0.000779 0.000788 !forc 6 3 3.817895 1.801849 9.305035 -0.000116 0.000000 0.000779 0.000788 !forc 7 11 9.891848 1.801849 33.918409 -0.000137 0.000000 -0.000667 0.000681 !forc 8 1 4.300792 5.405548 12.044312 0.000137 0.000000 0.000667 0.000681 !forc 9 5 0.073045 1.801849 6.849107 -0.000266 0.000000 0.000471 0.000541 !forc 10 15 -0.128827 5.405548 39.130171 0.000266 0.000000 -0.000471 0.000541 STRESS TENSOR KI 0.0042124410 0.0000000000 0.0000087231 0.0000000000 0.0042250508 -0.0000000000 0.0000087231 -0.0000000000 0.0042826863 STRESS TENSOR G1 -0.0004181554 -0.0000000000 -0.0000044583 -0.0000000000 -0.0004165002 -0.0000000000 -0.0000044583 -0.0000000000 -0.0004282062 STRESS TENSOR G2 0.0002962976 0.0000000000 0.0000029569 0.0000000000 0.0002962287 0.0000000000 0.0000029569 0.0000000000 0.0003023691 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014252370 -0.0000000000 0.0000000000 -0.0000000000 -0.0014252370 -0.0000000000 0.0000000000 -0.0000000000 -0.0014252370 STRESS TENSOR XC -0.0015470947 -0.0000000000 -0.0000015014 -0.0000000000 -0.0015455085 -0.0000000000 -0.0000015014 -0.0000000000 -0.0015510741 STRESS TENSOR LO -0.1229198486 -0.0000000000 0.0009813420 -0.0000000000 -0.1248343354 -0.0000000000 0.0009813420 -0.0000000000 0.1185315811 STRESS TENSOR HA 0.0593389047 0.0000000000 -0.0003113574 0.0000000000 0.0601411784 0.0000000000 -0.0003113574 0.0000000000 -0.0586349183 STRESS TENSOR NL 0.0051588710 0.0000000000 -0.0000517806 0.0000000000 0.0051610521 -0.0000000000 -0.0000517806 -0.0000000000 0.0051281252 STRESS TENSOR EW 0.0557558097 0.0000000000 -0.0006254152 0.0000000000 0.0568491581 0.0000000000 -0.0006254152 0.0000000000 -0.0677584437 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000009170 -0.0000000000 0.0000000105 -0.0000000000 -0.0000034046 0.0000000000 0.0000000105 0.0000000000 -0.0000020435 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000009170 -0.0000000000 0.0000000105 -0.0000000000 -0.0000034046 0.0000000000 0.0000000105 0.0000000000 -0.0000020435 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.30079210 5.40554779 12.04431246 0.3028693 0.7500000 0.2620599 !ion 2 8.41668120 5.40554779 10.62002250 0.5916148 0.7500000 0.2311871 !ion 3 3.81789527 1.80184926 9.30503506 0.2687448 0.2500000 0.2024713 !ion 4 10.48338889 1.80184926 9.12380495 0.7365358 0.2500000 0.1986982 !ion 5 0.07304534 1.80184926 6.84910663 0.0057097 0.2500000 0.1489628 !ion 6 6.99745473 1.80184926 6.18077190 0.4916308 0.2500000 0.1346022 !ion 7 0.00496449 5.40554779 4.20163343 0.0007062 0.7500000 0.0913813 !ion 8 7.13869246 5.40554779 3.60703989 0.5013242 0.7500000 0.0786298 !ion 9 3.37771255 5.40554779 1.29202714 0.2371691 0.7500000 0.0281856 !ion 10 10.88797044 5.40554779 1.28524285 0.7642632 0.7500000 0.0282278 !ion 11 9.89184849 1.80184926 33.91840936 0.6971307 0.2500000 0.7379401 !ion 12 5.77595939 1.80184926 35.34269932 0.4083852 0.2500000 0.7688129 !ion 13 10.37474532 5.40554779 36.65768676 0.7312552 0.7500000 0.7975287 !ion 14 3.70925170 5.40554779 36.83891687 0.2634642 0.7500000 0.8013018 !ion 15 -0.12882697 5.40554779 39.13017075 -0.0057097 0.7500000 0.8510372 !ion 16 7.19518585 5.40554779 39.78194992 0.5083692 0.7500000 0.8653978 !ion 17 -0.06074613 1.80184926 41.77764395 -0.0007062 0.2500000 0.9086187 !ion 18 7.05394813 1.80184926 42.35568192 0.4986758 0.2500000 0.9213702 !ion 19 10.81492804 1.80184926 44.67069468 0.7628309 0.2500000 0.9718144 !ion 20 3.30467015 1.80184926 44.67747897 0.2357368 0.2500000 0.9717722 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05713396 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.005333 0.016024 0.023111 0.070520 0.081994 0.098345 ik = 2 0.029209 0.042020 0.048614 0.098012 0.099328 0.129424 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 10 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.03500 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 36 3 4 11 betar_dot_Psi 0.02000 10 4 5 10 modified_gram_schmidt 0.01500 2 5 6 16 evolve_WFs_in_subspace 0.01500 2 6 7 26 m_Force_term_drv_of_flmt 0.01500 1 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00600 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.302869 0.750000 0.262060 4.3008 5.4055 12.0443 1 1 1 !** 2 0.591615 0.750000 0.231187 8.4167 5.4055 10.6200 1 1 1 !** 3 0.268745 0.250000 0.202471 3.8179 1.8018 9.3050 1 1 1 !** 4 0.736536 0.250000 0.198698 10.4834 1.8018 9.1238 1 1 1 !** 5 0.005710 0.250000 0.148963 0.0730 1.8018 6.8491 1 1 1 !** 6 0.491631 0.250000 0.134602 6.9975 1.8018 6.1808 1 1 1 !** 7 0.000706 0.750000 0.091381 0.0050 5.4055 4.2016 1 1 1 !** 8 0.501324 0.750000 0.078630 7.1387 5.4055 3.6070 1 1 1 !** 9 0.237169 0.750000 0.028186 3.3777 5.4055 1.2920 1 1 1 !** 10 0.764263 0.750000 0.028228 10.8880 5.4055 1.2852 1 1 1 !** 11 0.697131 0.250000 0.737940 9.8918 1.8018 33.9184 1 1 1 !** 12 0.408385 0.250000 0.768813 5.7760 1.8018 35.3427 1 1 1 !** 13 0.731255 0.750000 0.797529 10.3747 5.4055 36.6577 1 1 1 !** 14 0.263464 0.750000 0.801302 3.7093 5.4055 36.8389 1 1 1 !** 15 -0.005710 0.750000 0.851037 -0.1288 5.4055 39.1302 1 1 1 !** 16 0.508369 0.750000 0.865398 7.1952 5.4055 39.7819 1 1 1 !** 17 -0.000706 0.250000 0.908619 -0.0607 1.8018 41.7776 1 1 1 !** 18 0.498676 0.250000 0.921370 7.0539 1.8018 42.3557 1 1 1 !** 19 0.762831 0.250000 0.971814 10.8149 1.8018 44.6707 1 1 1 !** 20 0.235737 0.250000 0.971772 3.3047 1.8018 44.6775 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2484222205 -0.0000000000 -0.0165555584 b_vector -0.0000000000 7.2073970530 -0.0000000000 c_vector -0.0557816320 0.0000000000 45.9792773760 -- stress tensor obtained from iteration_unit_cell 118 -- -0.0000009170 -0.0000000000 0.0000000105 -0.0000000000 -0.0000034046 0.0000000000 0.0000000105 0.0000000000 -0.0000020435 -- current cps and pos -- 4.3007920974 5.4055477897 12.0443124617 0.3028693396 0.7500000000 0.2620599392 8.4166811995 5.4055477897 10.6200224975 0.5916147812 0.7500000000 0.2311871264 3.8178952652 1.8018492632 9.3050350583 0.2687448046 0.2500000000 0.2024713047 10.4833888856 1.8018492632 9.1238049490 0.7365357674 0.2500000000 0.1986981795 0.0730453367 1.8018492632 6.8491066308 0.0057097356 0.2500000000 0.1489627839 6.9974547340 1.8018492632 6.1807719015 0.4916307894 0.2500000000 0.1346021834 0.0049644935 5.4055477897 4.2016334306 0.0007061758 0.7500000000 0.0913812779 7.1386924614 5.4055477897 3.6070398941 0.5013241780 0.7500000000 0.0786297611 3.3777125532 5.4055477897 1.2920271415 0.2371690521 0.7500000000 0.0281856019 10.8879704425 5.4055477897 1.2852428508 0.7642632194 0.7500000000 0.0282278393 9.8918484911 1.8018492632 33.9184093558 0.6971306604 0.2500000000 0.7379400608 5.7759593890 1.8018492632 35.3426993200 0.4083852188 0.2500000000 0.7688128736 10.3747453233 5.4055477897 36.6576867592 0.7312551954 0.7500000000 0.7975286953 3.7092517029 5.4055477897 36.8389168686 0.2634642326 0.7500000000 0.8013018205 -0.1288269687 5.4055477897 39.1301707452 -0.0057097356 0.7500000000 0.8510372161 7.1951858545 5.4055477897 39.7819499160 0.5083692106 0.7500000000 0.8653978166 -0.0607461256 1.8018492632 41.7776439454 -0.0007061758 0.2500000000 0.9086187221 7.0539481270 1.8018492632 42.3556819235 0.4986758220 0.2500000000 0.9213702389 10.8149280352 1.8018492632 44.6706946760 0.7628309479 0.2500000000 0.9718143981 3.3046701460 1.8018492632 44.6774789668 0.2357367806 0.2500000000 0.9717721607 -- max. stress : 0.0000034046 -- -- force acting on the unit cell -- a_vector -0.0000130655 0.0000000000 0.0000001834 b_vector -0.0000000000 -0.0000245382 0.0000000000 c_vector 0.0000005337 -0.0000000000 -0.0000939607 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0007550742 -0.0000000000 -0.0004136911 b_vector 0.0000000000 0.0012319828 -0.0000000000 c_vector -0.0013319209 0.0000000000 -0.0086605404 max: 0.0086605404 -- new lattice -- a_vector 14.2476671463 -0.0000000000 -0.0169692495 b_vector -0.0000000000 7.2086290358 -0.0000000000 c_vector -0.0571135530 0.0000000000 45.9706168356 -- new cps and pos -- 4.3002143655 5.4064717769 12.0419175867 0.3028693396 0.7500000000 0.2620599392 8.4159265635 5.4064717769 10.6177755463 0.5916147812 0.7500000000 0.2311871264 3.8174226672 1.8021572590 9.3031703701 0.2687448046 0.2500000000 0.2024713047 10.4825680962 1.8021572590 9.1217794171 0.7365357674 0.2500000000 0.1986981795 0.0728426188 1.8021572590 6.8478141705 0.0057097356 0.2500000000 0.1489627839 6.9969042368 1.8021572590 6.1794027906 0.4916307894 0.2500000000 0.1346021834 0.0048422477 5.4064717769 4.2008417272 0.0007061758 0.7500000000 0.0913812779 7.1382091959 5.4064717769 3.6061515245 0.5013241780 0.7500000000 0.0786297611 3.3774959320 5.4064717769 1.2916849242 0.2371690521 0.7500000000 0.0281856019 10.8873557698 5.4064717769 1.2846822135 0.7642632194 0.7500000000 0.0282278393 9.8903392279 1.8021572590 33.9117299994 0.6971306604 0.2500000000 0.7379400608 5.7746270299 1.8021572590 35.3358720397 0.4083852188 0.2500000000 0.7688128736 10.3731309262 5.4064717769 36.6504772160 0.7312551954 0.7500000000 0.7975286953 3.7079854972 5.4064717769 36.8318681690 0.2634642326 0.7500000000 0.8013018205 -0.1299561717 5.4064717769 39.1228026651 -0.0057097356 0.7500000000 0.8510372161 7.1936493566 5.4064717769 39.7742447955 0.5083692106 0.7500000000 0.8653978166 -0.0619558006 1.8021572590 41.7697751084 -0.0007061758 0.2500000000 0.9086187221 7.0523443975 1.8021572590 42.3474960616 0.4986758220 0.2500000000 0.9213702389 10.8130576614 1.8021572590 44.6619626618 0.7628309479 0.2500000000 0.9718143981 3.3031978235 1.8021572590 44.6689653726 0.2357367806 0.2500000000 0.9717721607 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4410 0.0000 0.0002 14.2477 -0.0000 -0.0571 0.0000 0.8716 0.0000 -0.0000 7.2086 0.0000 0.0005 -0.0000 0.1367 -0.0170 -0.0000 45.9706 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.24768 a2= 7.20863 a3= 45.97065 a.u. a = 90.00000 b = 90.13942 g = 90.00000 deg. axis angle 19.10407 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4410 0.0000 0.0002 14.2477 -0.0000 -0.0571 0.0000 0.8716 0.0000 -0.0000 7.2086 0.0000 0.0005 -0.0000 0.1367 -0.0170 -0.0000 45.9706 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.300214365 5.406471777 12.041917587 0.000000000 2 8.415926563 5.406471777 10.617775546 0.000000000 3 3.817422667 1.802157259 9.303170370 0.000000000 4 10.482568096 1.802157259 9.121779417 0.000000000 5 0.072842619 1.802157259 6.847814171 0.000000000 6 6.996904237 1.802157259 6.179402791 0.000000000 7 0.004842248 5.406471777 4.200841727 0.000000000 8 7.138209196 5.406471777 3.606151525 0.000000000 9 3.377495932 5.406471777 1.291684924 0.000000000 10 10.887355770 5.406471777 1.284682214 0.000000000 11 9.890339228 1.802157259 33.911729999 0.000000000 12 5.774627030 1.802157259 35.335872040 0.000000000 13 10.373130926 5.406471777 36.650477216 0.000000000 14 3.707985497 5.406471777 36.831868169 0.000000000 15 -0.129956172 5.406471777 39.122802665 0.000000000 16 7.193649357 5.406471777 39.774244795 0.000000000 17 -0.061955801 1.802157259 41.769775108 0.000000000 18 7.052344397 1.802157259 42.347496062 0.000000000 19 10.813057661 1.802157259 44.661962662 0.000000000 20 3.303197824 1.802157259 44.668965373 0.000000000 === Symmetrized internal coordinates === 1 0.302869340 0.750000000 0.262059939 2 0.591614781 0.750000000 0.231187126 3 0.268744805 0.250000000 0.202471305 4 0.736535767 0.250000000 0.198698180 5 0.005709736 0.250000000 0.148962784 6 0.491630789 0.250000000 0.134602183 7 0.000706176 0.750000000 0.091381278 8 0.501324178 0.750000000 0.078629761 9 0.237169052 0.750000000 0.028185602 10 0.764263219 0.750000000 0.028227839 11 0.697130660 0.250000000 0.737940061 12 0.408385219 0.250000000 0.768812874 13 0.731255195 0.750000000 0.797528695 14 0.263464233 0.750000000 0.801301820 15 -0.005709736 0.750000000 0.851037216 16 0.508369211 0.750000000 0.865397817 17 -0.000706176 0.250000000 0.908618722 18 0.498675822 0.250000000 0.921370239 19 0.762830948 0.250000000 0.971814398 20 0.235736781 0.250000000 0.971772161 === Lattice parameters === a ,b ,c = 14.24767725 7.20862904 45.97065231 Bohr alpha,beta,gamma = 90.00000000 90.13942417 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 3.6043 0.0000 1.0000 0.0000 0.5000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 3.6043 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 59 KNXP,KNYP,KNZP = 19 10 59 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 59 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5105 40819 40819 !pwBS kgp_reduced = 40819 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40819 !kgp = 40819 !kgp_reduced = 40819 !|| ista_kngp, iend_kngp = 1, 2041, mp_kngp = 2041, kngp = 40819 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 794 n_rGpv = 19 10 59 mmdim = 38 20 118 !pwBS: g_list size = 38 20 118 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 134245760 136246720 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 136243392 124614976 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3269 0.0682 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1090 0.0682 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5131 5131 6371 !# JJT(=sum(iba)) = 10207 MEAN GRV = 3.99987329 !# pwbs kg_gamma = 0 ! iba( 1) = 5076, nbase( 5076, 1) = 6371 ! iba( 2) = 5131, nbase( 5131, 2) = 5767 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2041, mp_kgpm = 2041, kgpm = 40819 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5076 <> !|| ik = 2 iba( 2) = 5131 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002022244450 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2022244450D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40819 newldg = 13557 Ewald sum = 0.211663552282D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 14 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.88600 1 1 2 8 m_XC_cal_potential 0.08700 4 2 3 15 m_ES_Vnonlocal_W 0.03500 8 3 4 13 m_ES_WF_in_Rspace(1) 0.03200 42 4 5 11 betar_dot_Psi 0.02400 12 5 6 10 modified_gram_schmidt 0.01900 4 6 7 2 m_PP_vanderbilt_type 0.01900 2 7 8 16 evolve_WFs_in_subspace 0.01500 2 8 9 26 m_Force_term_drv_of_flmt 0.01500 1 9 10 4 m_PP_local_part 0.01300 1 10 11 12 energy_eigen_values 0.01200 4 11 12 22 m_CD_softpart 0.00700 1 12 13 25 m_CD_mix_pulay 0.00100 1 13 14 6 m_IS_structure_factor 0.00100 1 14 <> ---- iteration(total, unitcell, ionic, elelctronic) = 4719 119 1 1 ---- TOTAL ENERGY FOR 4719 -TH ITER= -48.050028560695 edel = 0.305551D+02 : SOLVER = SUBMAT + PKOSUGI KI= 50.984321394205 HA= 214.979758335652 XC= -21.880499120686 LO= -521.215747995358 NL= 17.418586543449 EW= 211.663552282043 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1000, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 4719) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06300 24.23 6 1 2 17 decide_correction_vector 0.05600 21.54 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.15 54 3 4 20 prepare_Hloc_phi 0.03900 15.00 6 4 5 15 m_ES_Vnonlocal_W 0.03400 13.08 8 5 6 11 betar_dot_Psi 0.02600 10.00 10 6 7 8 m_XC_cal_potential 0.02300 8.85 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.77 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.62 6 9 10 22 m_CD_softpart 0.00800 3.08 1 10 Total cputime of ( 4719 )-th iteration 0.26000 / 1023.992 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4720 119 1 2 ---- TOTAL ENERGY FOR 4720 -TH ITER= -76.002358872611 edel = -0.279523D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.691509961497 HA= 307.895434843342 XC= -24.254787060875 LO= -624.781613063418 NL= 20.783555269305 EW= 211.663552282043 PC= 0.000000000000 EN= -0.000011104504 PHYSICALLY CORRECT ENERGY = -76.002353320359 ### Warning(4202): Number of <> = 52, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4721 119 1 3 ---- TOTAL ENERGY FOR 4721 -TH ITER= -77.717408674829 edel = -0.171505D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.632172517967 HA= 305.426784859253 XC= -24.371740383112 LO= -621.753871362723 NL= 19.685693411744 EW= 211.663552282043 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4722 119 1 4 ---- TOTAL ENERGY FOR 4722 -TH ITER= -78.173394909729 edel = -0.455986D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.200022428134 HA= 301.932112705965 XC= -24.270409995972 LO= -617.626319510084 NL= 18.927647180185 EW= 211.663552282043 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4723 119 1 5 ---- TOTAL ENERGY FOR 4723 -TH ITER= -78.438831264839 edel = -0.265436D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.299788903276 HA= 297.343318980591 XC= -23.949850771010 LO= -611.417347654222 NL= 17.621706994483 EW= 211.663552282043 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4724 119 1 6 ---- TOTAL ENERGY FOR 4724 -TH ITER= -78.464833037495 edel = -0.260018D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.308488003671 HA= 296.795780909905 XC= -23.950283071390 LO= -610.871818132460 NL= 17.589446970737 EW= 211.663552282043 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4725 119 1 7 ---- TOTAL ENERGY FOR 4725 -TH ITER= -78.517363988861 edel = -0.525310D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.299965971083 HA= 294.872105626522 XC= -23.947598336900 LO= -608.895170167284 NL= 17.489780635676 EW= 211.663552282043 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4726 119 1 8 ---- TOTAL ENERGY FOR 4726 -TH ITER= -78.533276461979 edel = -0.159125D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.255539867226 HA= 294.175874668663 XC= -23.931254052049 LO= -608.142157019946 NL= 17.445167792084 EW= 211.663552282043 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 234, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4727 119 1 9 ---- TOTAL ENERGY FOR 4727 -TH ITER= -78.577397691032 edel = -0.441212D-01 : SOLVER = SUBMAT + RMM3 KI= 30.172804017287 HA= 291.441389730870 XC= -23.899448180005 LO= -605.380439153230 NL= 17.424743612004 EW= 211.663552282043 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1107, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 4727) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 20.62 8 1 2 11 betar_dot_Psi 0.02700 16.88 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02500 15.63 36 3 4 8 m_XC_cal_potential 0.02300 14.37 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.38 2 5 6 10 modified_gram_schmidt 0.01300 8.12 2 6 7 22 m_CD_softpart 0.00700 4.38 1 7 8 12 energy_eigen_values 0.00400 2.50 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 4727 )-th iteration 0.16000 / 1025.979 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4728 119 1 10 ---- TOTAL ENERGY FOR 4728 -TH ITER= -78.590257151025 edel = -0.128595D-01 : SOLVER = SUBMAT + RMM3 KI= 30.121560329844 HA= 290.029151131563 XC= -23.880826247750 LO= -603.924246393019 NL= 17.400551746294 EW= 211.663552282043 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 42, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4729 119 1 11 ---- TOTAL ENERGY FOR 4729 -TH ITER= -78.590419669518 edel = -0.162518D-03 : SOLVER = SUBMAT + RMM3 KI= 30.130740225193 HA= 290.344912791051 XC= -23.883772228225 LO= -604.253365989857 NL= 17.407513250278 EW= 211.663552282043 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2542, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4730 119 1 12 ---- TOTAL ENERGY FOR 4730 -TH ITER= -78.594268136339 edel = -0.384847D-02 : SOLVER = SUBMAT + RMM3 KI= 30.121409981027 HA= 289.539130748712 XC= -23.879440547726 LO= -603.446452528497 NL= 17.407531928103 EW= 211.663552282043 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3798, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4731 119 1 13 ---- TOTAL ENERGY FOR 4731 -TH ITER= -78.602655241097 edel = -0.838710D-02 : SOLVER = SUBMAT + RMM3 KI= 30.089893470375 HA= 288.164165748563 XC= -23.866872819542 LO= -602.053466266567 NL= 17.400072344032 EW= 211.663552282043 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4537, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4732 119 1 14 ---- TOTAL ENERGY FOR 4732 -TH ITER= -78.604440707438 edel = -0.178547D-02 : SOLVER = SUBMAT + RMM3 KI= 30.058516906701 HA= 287.166885113180 XC= -23.853907351061 LO= -601.021893873455 NL= 17.382406215154 EW= 211.663552282043 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3473, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4733 119 1 15 ---- TOTAL ENERGY FOR 4733 -TH ITER= -78.604575723435 edel = -0.135016D-03 : SOLVER = SUBMAT + RMM3 KI= 30.027655335258 HA= 286.931608248766 XC= -23.842621283617 LO= -600.743916859527 NL= 17.359146553643 EW= 211.663552282043 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2482, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4734 119 1 16 ---- TOTAL ENERGY FOR 4734 -TH ITER= -78.604749961679 edel = -0.174238D-03 : SOLVER = SUBMAT + RMM3 KI= 30.030817970937 HA= 287.095687306262 XC= -23.844272405603 LO= -600.917340751983 NL= 17.366805636666 EW= 211.663552282043 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4735 119 1 17 ---- TOTAL ENERGY FOR 4735 -TH ITER= -78.605039579688 edel = -0.289618D-03 : SOLVER = SUBMAT + RMM3 KI= 30.037407539220 HA= 287.444353619621 XC= -23.847223336739 LO= -601.272131264431 NL= 17.369001580599 EW= 211.663552282043 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4736 119 1 18 ---- TOTAL ENERGY FOR 4736 -TH ITER= -78.605019879679 edel = 0.197000D-04 : SOLVER = SUBMAT + RMM3 KI= 30.037654751344 HA= 287.484634044167 XC= -23.847282526382 LO= -601.313080209712 NL= 17.369501778862 EW= 211.663552282043 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4737 119 1 19 ---- TOTAL ENERGY FOR 4737 -TH ITER= -78.605149631397 edel = -0.129752D-03 : SOLVER = SUBMAT + RMM3 KI= 30.034046834863 HA= 287.323220140890 XC= -23.845710069831 LO= -601.148780022891 NL= 17.368521203530 EW= 211.663552282043 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 4737) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03400 20.00 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02800 16.47 36 2 3 8 m_XC_cal_potential 0.02400 14.12 2 3 4 10 modified_gram_schmidt 0.02200 12.94 2 4 5 11 betar_dot_Psi 0.02100 12.35 10 5 6 16 evolve_WFs_in_subspace 0.01500 8.82 2 6 7 22 m_CD_softpart 0.00700 4.12 1 7 8 12 energy_eigen_values 0.00600 3.53 2 8 9 23 m_CD_hardpart 0.00100 0.59 1 9 10 25 m_CD_mix_pulay 0.00100 0.59 1 10 Total cputime of ( 4737 )-th iteration 0.17000 / 1027.596 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4738 119 1 20 ---- TOTAL ENERGY FOR 4738 -TH ITER= -78.605172151854 edel = -0.225205D-04 : SOLVER = SUBMAT + RMM3 KI= 30.032845539586 HA= 287.256721551374 XC= -23.845225725821 LO= -601.081067598460 NL= 17.368001799424 EW= 211.663552282043 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 4738) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03400 20.99 8 1 2 11 betar_dot_Psi 0.02600 16.05 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02500 15.43 36 3 4 8 m_XC_cal_potential 0.02300 14.20 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.26 2 5 6 10 modified_gram_schmidt 0.01300 8.02 2 6 7 22 m_CD_softpart 0.00700 4.32 1 7 8 12 energy_eigen_values 0.00400 2.47 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 10 25 m_CD_mix_pulay 0.00100 0.62 1 10 Total cputime of ( 4738 )-th iteration 0.16200 / 1027.758 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4739 119 1 21 ---- TOTAL ENERGY FOR 4739 -TH ITER= -78.605175211302 edel = -0.305945D-05 : SOLVER = SUBMAT + RMM3 KI= 30.030993542454 HA= 287.173184299803 XC= -23.844461293613 LO= -600.995729468630 NL= 17.367285426642 EW= 211.663552282043 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4740 119 1 22 ---- TOTAL ENERGY FOR 4740 -TH ITER= -78.605175988390 edel = -0.777088D-06 : SOLVER = SUBMAT + RMM3 KI= 30.031021962112 HA= 287.168901374718 XC= -23.844479450828 LO= -600.991630069620 NL= 17.367457913186 EW= 211.663552282043 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4741 119 1 23 ---- TOTAL ENERGY FOR 4741 -TH ITER= -78.605178258219 edel = -0.226983D-05 : SOLVER = SUBMAT + RMM3 KI= 30.031234767212 HA= 287.180784437071 XC= -23.844562738289 LO= -601.003687252529 NL= 17.367500246275 EW= 211.663552282043 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4742 119 1 24 ---- TOTAL ENERGY FOR 4742 -TH ITER= -78.605179358598 edel = -0.110038D-05 : SOLVER = SUBMAT + RMM3 KI= 30.031515141240 HA= 287.189752540104 XC= -23.844673308666 LO= -601.012999712040 NL= 17.367673698721 EW= 211.663552282043 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4743 119 1 25 ---- TOTAL ENERGY FOR 4743 -TH ITER= -78.605180020909 edel = -0.662310D-06 : SOLVER = SUBMAT + RMM3 KI= 30.031851170616 HA= 287.206950060410 XC= -23.844799665072 LO= -601.030532541060 NL= 17.367798672155 EW= 211.663552282043 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4744 119 1 26 ---- TOTAL ENERGY FOR 4744 -TH ITER= -78.605179985943 edel = 0.349651D-07 : SOLVER = SUBMAT + RMM3 KI= 30.031948162985 HA= 287.214985932795 XC= -23.844836733932 LO= -601.038635989004 NL= 17.367806359170 EW= 211.663552282043 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4745 119 1 27 ---- TOTAL ENERGY FOR 4745 -TH ITER= -78.605180135263 edel = -0.149319D-06 : SOLVER = SUBMAT + RMM3 KI= 30.031808649547 HA= 287.208734888296 XC= -23.844778449661 LO= -601.032228099097 NL= 17.367730593610 EW= 211.663552282043 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4746 119 1 28 ---- TOTAL ENERGY FOR 4746 -TH ITER= -78.605180199682 edel = -0.644196D-07 : SOLVER = SUBMAT + RMM3 KI= 30.031754819278 HA= 287.207347648876 XC= -23.844757671603 LO= -601.030787828755 NL= 17.367710550479 EW= 211.663552282043 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4747 119 1 29 ---- TOTAL ENERGY FOR 4747 -TH ITER= -78.605180219210 edel = -0.195278D-07 : SOLVER = SUBMAT + RMM3 KI= 30.031735879365 HA= 287.206773847622 XC= -23.844749709879 LO= -601.030197707924 NL= 17.367705189564 EW= 211.663552282043 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4748 119 1 30 ---- TOTAL ENERGY FOR 4748 -TH ITER= -78.605180228679 edel = -0.946906D-08 : SOLVER = SUBMAT + RMM3 KI= 30.031732920029 HA= 287.206767253746 XC= -23.844748447411 LO= -601.030192691090 NL= 17.367708454004 EW= 211.663552282043 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4749 119 1 31 ---- TOTAL ENERGY FOR 4749 -TH ITER= -78.605180233989 edel = -0.530942D-08 : SOLVER = SUBMAT + RMM3 KI= 30.031742157701 HA= 287.206969853391 XC= -23.844751954880 LO= -601.030408476866 NL= 17.367715904622 EW= 211.663552282043 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4750 119 1 32 ---- TOTAL ENERGY FOR 4750 -TH ITER= -78.605180235621 edel = -0.163266D-08 : SOLVER = SUBMAT + RMM3 KI= 30.031748414727 HA= 287.207102198216 XC= -23.844754531733 LO= -601.030548004453 NL= 17.367719405579 EW= 211.663552282043 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1633D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 4750 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 4 10.482568 1.802157 9.121779 -0.000148 0.000000 0.001041 0.001051 !forc 2 14 3.707985 5.406472 36.831868 0.000148 0.000000 -0.001041 0.001051 !forc 3 12 5.774627 1.802157 35.335872 -0.000317 0.000000 -0.000946 0.000998 !forc 4 2 8.415927 5.406472 10.617776 0.000317 0.000000 0.000946 0.000998 !forc 5 13 10.373131 5.406472 36.650477 0.000122 0.000000 -0.000824 0.000833 !forc 6 3 3.817423 1.802157 9.303170 -0.000122 0.000000 0.000824 0.000833 !forc 7 11 9.890339 1.802157 33.911730 -0.000134 0.000000 -0.000684 0.000697 !forc 8 1 4.300214 5.406472 12.041918 0.000134 0.000000 0.000684 0.000697 !forc 9 7 0.004842 5.406472 4.200842 0.000024 0.000000 0.000543 0.000543 !forc 10 17 -0.061956 1.802157 41.769775 -0.000024 0.000000 -0.000543 0.000543 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 40819 newldg = 13557 Ewald sum = 0.211461768481D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 4750) >> no id subroutine name time(sec) r(%) count no(2) 1 8 m_XC_cal_potential 0.03600 17.14 3 1 2 15 m_ES_Vnonlocal_W 0.03200 15.24 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 13.81 42 3 4 11 betar_dot_Psi 0.02700 12.86 12 4 5 10 modified_gram_schmidt 0.01800 8.57 4 5 6 26 m_Force_term_drv_of_flmt 0.01700 8.10 1 6 7 16 evolve_WFs_in_subspace 0.01500 7.14 2 7 8 12 energy_eigen_values 0.01100 5.24 4 8 9 22 m_CD_softpart 0.00700 3.33 1 9 10 25 m_CD_mix_pulay 0.00100 0.48 1 10 Total cputime of ( 4750 )-th iteration 0.21000 / 1029.741 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4751 119 2 1 ---- TOTAL ENERGY FOR 4751 -TH ITER= -78.605207224435 edel = -0.269888D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.028725444576 HA= 287.002178502805 XC= -23.843476780080 LO= -600.621147298969 NL= 17.366744426349 EW= 211.461768480885 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 4751) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06400 24.62 6 1 2 17 decide_correction_vector 0.05700 21.92 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.15 54 3 4 20 prepare_Hloc_phi 0.03900 15.00 6 4 5 15 m_ES_Vnonlocal_W 0.03400 13.08 8 5 6 11 betar_dot_Psi 0.02500 9.62 10 6 7 8 m_XC_cal_potential 0.02400 9.23 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.77 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.23 6 9 10 22 m_CD_softpart 0.00700 2.69 1 10 Total cputime of ( 4751 )-th iteration 0.26000 / 1030.001 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4752 119 2 2 ---- TOTAL ENERGY FOR 4752 -TH ITER= -78.605207256060 edel = -0.316249D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.028644754580 HA= 286.994641523875 XC= -23.843452113886 LO= -600.613656715694 NL= 17.366846814179 EW= 211.461768480885 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4753 119 2 3 ---- TOTAL ENERGY FOR 4753 -TH ITER= -78.605207407018 edel = -0.150958D-06 : SOLVER = SUBMAT + RMM3 KI= 30.028705672569 HA= 286.997692179964 XC= -23.843479543638 LO= -600.616782075605 NL= 17.366887878807 EW= 211.461768480885 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 4753) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03200 20.00 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02800 17.50 36 2 3 8 m_XC_cal_potential 0.02400 15.00 2 3 4 11 betar_dot_Psi 0.02300 14.37 10 4 5 16 evolve_WFs_in_subspace 0.01600 10.00 2 5 6 10 modified_gram_schmidt 0.01500 9.38 2 6 7 22 m_CD_softpart 0.00700 4.38 1 7 8 12 energy_eigen_values 0.00500 3.12 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 4753 )-th iteration 0.16000 / 1030.422 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4754 119 2 4 ---- TOTAL ENERGY FOR 4754 -TH ITER= -78.605207503696 edel = -0.966784D-07 : SOLVER = SUBMAT + RMM3 KI= 30.028747384312 HA= 287.000650942644 XC= -23.843494587400 LO= -600.619785071724 NL= 17.366905347587 EW= 211.461768480885 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4755 119 2 5 ---- TOTAL ENERGY FOR 4755 -TH ITER= -78.605207578100 edel = -0.744041D-07 : SOLVER = SUBMAT + RMM3 KI= 30.028824510536 HA= 287.006521954144 XC= -23.843524498014 LO= -600.625747972811 NL= 17.366949947161 EW= 211.461768480885 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4756 119 2 6 ---- TOTAL ENERGY FOR 4756 -TH ITER= -78.605207581195 edel = -0.309471D-08 : SOLVER = SUBMAT + RMM3 KI= 30.028817709079 HA= 287.006488162036 XC= -23.843520673447 LO= -600.625710914531 NL= 17.366949654783 EW= 211.461768480885 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4757 119 2 7 ---- TOTAL ENERGY FOR 4757 -TH ITER= -78.605207581657 edel = -0.461711D-09 : SOLVER = SUBMAT + RMM3 KI= 30.028819602305 HA= 287.006689563918 XC= -23.843520907149 LO= -600.625918999627 NL= 17.366954678012 EW= 211.461768480885 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.4617D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.971400488476D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 4757 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 2 8.417036 5.406472 10.621088 0.000175 0.000000 0.000955 0.000971 !forc 2 12 5.773518 1.802157 35.332560 -0.000175 0.000000 -0.000955 0.000971 !forc 3 4 10.482049 1.802157 9.125422 -0.000080 0.000000 0.000850 0.000853 !forc 4 14 3.708504 5.406472 36.828226 0.000080 0.000000 -0.000850 0.000853 !forc 5 1 4.300683 5.406472 12.044311 0.000150 0.000000 0.000673 0.000690 !forc 6 11 9.889870 1.802157 33.909336 -0.000150 0.000000 -0.000673 0.000690 !forc 7 13 10.373558 5.406472 36.647594 0.000100 0.000000 -0.000668 0.000675 !forc 8 3 3.816995 1.802157 9.306053 -0.000100 0.000000 0.000668 0.000675 !forc 9 5 0.071871 1.802157 6.849381 -0.000223 0.000000 0.000569 0.000611 !forc 10 15 -0.128984 5.406472 39.121236 0.000223 0.000000 -0.000569 0.000611 STRESS TENSOR KI 0.0042129666 0.0000000000 0.0000087648 0.0000000000 0.0042245292 0.0000000000 0.0000087648 0.0000000000 0.0042826512 STRESS TENSOR G1 -0.0004182369 -0.0000000000 -0.0000044603 -0.0000000000 -0.0004165529 -0.0000000000 -0.0000044603 -0.0000000000 -0.0004282776 STRESS TENSOR G2 0.0002963515 0.0000000000 0.0000029587 0.0000000000 0.0002962604 0.0000000000 0.0000029587 0.0000000000 0.0003024148 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014252580 -0.0000000000 0.0000000000 -0.0000000000 -0.0014252580 -0.0000000000 0.0000000000 -0.0000000000 -0.0014252580 STRESS TENSOR XC -0.0015471435 -0.0000000000 -0.0000015016 -0.0000000000 -0.0015455505 -0.0000000000 -0.0000015016 -0.0000000000 -0.0015511208 STRESS TENSOR LO -0.1228028903 -0.0000000000 0.0009878832 -0.0000000000 -0.1247201256 -0.0000000000 0.0009878832 -0.0000000000 0.1184159151 STRESS TENSOR HA 0.0592818148 0.0000000000 -0.0003144777 0.0000000000 0.0600836016 0.0000000000 -0.0003144777 0.0000000000 -0.0585777802 STRESS TENSOR NL 0.0051586586 0.0000000000 -0.0000518146 0.0000000000 0.0051615964 0.0000000000 -0.0000518146 0.0000000000 0.0051282638 STRESS TENSOR EW 0.0556954069 0.0000000000 -0.0006288749 0.0000000000 0.0567923286 0.0000000000 -0.0006288749 0.0000000000 -0.0677003476 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000011869 -0.0000000000 -0.0000000207 -0.0000000000 -0.0000036203 -0.0000000000 -0.0000000207 -0.0000000000 -0.0000024185 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000011869 -0.0000000000 -0.0000000207 -0.0000000000 -0.0000036203 -0.0000000000 -0.0000000207 -0.0000000000 -0.0000024185 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.30068339 5.40647178 12.04431120 0.3029025 0.7500000 0.2621120 !ion 2 8.41703562 5.40647178 10.62108762 0.5916929 0.7500000 0.2312592 !ion 3 3.81699526 1.80215726 9.30605343 0.2687151 0.2500000 0.2025340 !ion 4 10.48204940 1.80215726 9.12542202 0.7364997 0.2500000 0.1987774 !ion 5 0.07187051 1.80215726 6.84938131 0.0056416 0.2500000 0.1489968 !ion 6 6.99645401 1.80215726 6.18033410 0.4915993 0.2500000 0.1346224 !ion 7 0.00492587 5.40647178 4.20274123 0.0007122 0.7500000 0.0914226 !ion 8 7.13813364 5.40647178 3.60764464 0.5013190 0.7500000 0.0786622 !ion 9 3.37707229 5.40647178 1.29130301 0.2371393 0.7500000 0.0281773 !ion 10 10.88722759 5.40647178 1.28450409 0.7642542 0.7500000 0.0282240 !ion 11 9.88987020 1.80215726 33.90933639 0.6970975 0.2500000 0.7378880 !ion 12 5.77351797 1.80215726 35.33255997 0.4083071 0.2500000 0.7687408 !ion 13 10.37355833 5.40647178 36.64759416 0.7312849 0.7500000 0.7974660 !ion 14 3.70850420 5.40647178 36.82822556 0.2635003 0.7500000 0.8012226 !ion 15 -0.12898407 5.40647178 39.12123552 -0.0056416 0.7500000 0.8510032 !ion 16 7.19409958 5.40647178 39.77331349 0.5084007 0.7500000 0.8653776 !ion 17 -0.06203942 1.80215726 41.76787561 -0.0007122 0.2500000 0.9085774 !ion 18 7.05241995 1.80215726 42.34600295 0.4986810 0.2500000 0.9213378 !ion 19 10.81348131 1.80215726 44.66234457 0.7628607 0.2500000 0.9718227 !ion 20 3.30332600 1.80215726 44.66914349 0.2357458 0.2500000 0.9717760 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05657830 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.005384 0.016082 0.023156 0.070537 0.081993 0.098363 ik = 2 0.029249 0.042062 0.048652 0.097990 0.099311 0.129224 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.03400 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 36 3 4 11 betar_dot_Psi 0.02300 10 4 5 26 m_Force_term_drv_of_flmt 0.01700 1 5 6 16 evolve_WFs_in_subspace 0.01500 2 6 7 10 modified_gram_schmidt 0.01400 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00400 2 9 10 23 m_CD_hardpart 0.00100 1 10 11 30 m_CD_wd_chgq 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.302902 0.750000 0.262112 4.3007 5.4065 12.0443 1 1 1 !** 2 0.591693 0.750000 0.231259 8.4170 5.4065 10.6211 1 1 1 !** 3 0.268715 0.250000 0.202534 3.8170 1.8022 9.3061 1 1 1 !** 4 0.736500 0.250000 0.198777 10.4820 1.8022 9.1254 1 1 1 !** 5 0.005642 0.250000 0.148997 0.0719 1.8022 6.8494 1 1 1 !** 6 0.491599 0.250000 0.134622 6.9965 1.8022 6.1803 1 1 1 !** 7 0.000712 0.750000 0.091423 0.0049 5.4065 4.2027 1 1 1 !** 8 0.501319 0.750000 0.078662 7.1381 5.4065 3.6076 1 1 1 !** 9 0.237139 0.750000 0.028177 3.3771 5.4065 1.2913 1 1 1 !** 10 0.764254 0.750000 0.028224 10.8872 5.4065 1.2845 1 1 1 !** 11 0.697098 0.250000 0.737888 9.8899 1.8022 33.9093 1 1 1 !** 12 0.408307 0.250000 0.768741 5.7735 1.8022 35.3326 1 1 1 !** 13 0.731285 0.750000 0.797466 10.3736 5.4065 36.6476 1 1 1 !** 14 0.263500 0.750000 0.801223 3.7085 5.4065 36.8282 1 1 1 !** 15 -0.005642 0.750000 0.851003 -0.1290 5.4065 39.1212 1 1 1 !** 16 0.508401 0.750000 0.865378 7.1941 5.4065 39.7733 1 1 1 !** 17 -0.000712 0.250000 0.908577 -0.0620 1.8022 41.7679 1 1 1 !** 18 0.498681 0.250000 0.921338 7.0524 1.8022 42.3460 1 1 1 !** 19 0.762861 0.250000 0.971823 10.8135 1.8022 44.6623 1 1 1 !** 20 0.235746 0.250000 0.971776 3.3033 1.8022 44.6691 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2476671463 -0.0000000000 -0.0169692495 b_vector -0.0000000000 7.2086290358 -0.0000000000 c_vector -0.0571135530 0.0000000000 45.9706168356 -- stress tensor obtained from iteration_unit_cell 119 -- -0.0000011869 -0.0000000000 -0.0000000207 -0.0000000000 -0.0000036203 -0.0000000000 -0.0000000207 -0.0000000000 -0.0000024185 -- current cps and pos -- 4.3006833936 5.4064717769 12.0443111962 0.3029024680 0.7500000000 0.2621120197 8.4170356186 5.4064717769 10.6210876200 0.5916929113 0.7500000000 0.2312592029 3.8169952622 1.8021572590 9.3060534266 0.2687150577 0.2500000000 0.2025340089 10.4820493954 1.8021572590 9.1254220215 0.7364996790 0.2500000000 0.1987774039 0.0718705138 1.8021572590 6.8493813128 0.0056416431 0.2500000000 0.1489968488 6.9964540125 1.8021572590 6.1803340994 0.4915992707 0.2500000000 0.1346224305 0.0049258711 5.4064717769 4.2027412274 0.0007122107 0.7500000000 0.0914226000 7.1381336410 5.4064717769 3.6076446397 0.5013190053 0.7500000000 0.0786622390 3.3770722867 5.4064717769 1.2913030117 0.2371392844 0.7500000000 0.0281772832 10.8872275931 5.4064717769 1.2845040917 0.7642542075 0.7500000000 0.0282239613 9.8898701998 1.8021572590 33.9093363899 0.6970975320 0.2500000000 0.7378879803 5.7735179748 1.8021572590 35.3325599661 0.4083070887 0.2500000000 0.7687407971 10.3735583312 5.4064717769 36.6475941595 0.7312849423 0.7500000000 0.7974659911 3.7085041980 5.4064717769 36.8282255646 0.2635003210 0.7500000000 0.8012225961 -0.1289840668 5.4064717769 39.1212355228 -0.0056416431 0.7500000000 0.8510031512 7.1940995808 5.4064717769 39.7733134866 0.5084007293 0.7500000000 0.8653775695 -0.0620394241 1.8021572590 41.7678756082 -0.0007122107 0.2500000000 0.9085774000 7.0524199524 1.8021572590 42.3460029464 0.4986809947 0.2500000000 0.9213377610 10.8134813067 1.8021572590 44.6623445743 0.7628607156 0.2500000000 0.9718227168 3.3033260003 1.8021572590 44.6691434944 0.2357457925 0.2500000000 0.9717760387 -- max. stress : 0.0000036203 -- -- force acting on the unit cell -- a_vector -0.0000169106 0.0000000000 -0.0000002544 b_vector 0.0000000000 -0.0000260978 0.0000000000 c_vector -0.0000008855 -0.0000000000 -0.0001111799 !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0009019435 -0.0000000000 -0.0004941379 b_vector 0.0000000000 0.0014729429 -0.0000000000 c_vector -0.0015909334 0.0000000000 -0.0103242976 max: 0.0103242976 -- new lattice -- a_vector 14.2467652029 -0.0000000000 -0.0174633874 b_vector 0.0000000000 7.2101019787 -0.0000000000 c_vector -0.0587044863 0.0000000000 45.9602925381 -- new cps and pos -- 4.2999931899 5.4075764840 12.0414553981 0.3029024680 0.7500000000 0.2621120197 8.4161340270 5.4075764840 10.6184076533 0.5916929113 0.7500000000 0.2312592029 3.8164306783 1.8025254947 9.3038296229 0.2687150577 0.2500000000 0.2025340089 10.4810688727 1.8025254947 9.1230058521 0.7364996790 0.2500000000 0.1987774039 0.0716283813 1.8025254947 6.8478402373 0.0056416431 0.2500000000 0.1489968488 6.9957964425 1.8025254947 6.1787012996 0.4915992707 0.2500000000 0.1346224305 0.0047797815 5.4075764840 4.2017970014 0.0007122107 0.7500000000 0.0914226000 7.1375563332 5.4075764840 3.6065847866 0.5013190053 0.7500000000 0.0786622390 3.3768135723 5.4075764840 1.2908949216 0.2371392844 0.7500000000 0.0281772832 10.8864933765 5.4075764840 1.2838350522 0.7642542075 0.7500000000 0.0282239613 9.8880675267 1.8025254947 33.9013737525 0.6970975320 0.2500000000 0.7378879803 5.7719266895 1.8025254947 35.3244214974 0.4083070887 0.2500000000 0.7687407971 10.3716300383 5.4075764840 36.6389995277 0.7312849423 0.7500000000 0.7974659911 3.7069918439 5.4075764840 36.8198232986 0.2635003210 0.7500000000 0.8012225961 -0.1303328676 5.4075764840 39.1124523008 -0.0056416431 0.7500000000 0.8510031512 7.1922642741 5.4075764840 39.7641278510 0.5084007293 0.7500000000 0.8653775695 -0.0634842678 1.8025254947 41.7584955367 -0.0007122107 0.2500000000 0.9085774000 7.0505043833 1.8025254947 42.3362443640 0.4986809947 0.2500000000 0.9213377610 10.8112471442 1.8025254947 44.6519342290 0.7628607156 0.2500000000 0.9718227168 3.3015673400 1.8025254947 44.6589940985 0.2357457925 0.2500000000 0.9717760387 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4410 0.0000 0.0002 14.2468 0.0000 -0.0587 0.0000 0.8714 0.0000 -0.0000 7.2101 0.0000 0.0006 -0.0000 0.1367 -0.0175 -0.0000 45.9603 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.24678 a2= 7.21010 a3= 45.96033 a.u. a = 90.00000 b = 90.14342 g = 90.00000 deg. axis angle 19.10651 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4410 0.0000 0.0002 14.2468 0.0000 -0.0587 0.0000 0.8714 0.0000 -0.0000 7.2101 0.0000 0.0006 -0.0000 0.1367 -0.0175 -0.0000 45.9603 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.299993190 5.407576484 12.041455398 0.000000000 2 8.416134027 5.407576484 10.618407653 0.000000000 3 3.816430678 1.802525495 9.303829623 0.000000000 4 10.481068873 1.802525495 9.123005852 0.000000000 5 0.071628381 1.802525495 6.847840237 0.000000000 6 6.995796442 1.802525495 6.178701300 0.000000000 7 0.004779782 5.407576484 4.201797001 0.000000000 8 7.137556333 5.407576484 3.606584787 0.000000000 9 3.376813572 5.407576484 1.290894922 0.000000000 10 10.886493377 5.407576484 1.283835052 0.000000000 11 9.888067527 1.802525495 33.901373753 0.000000000 12 5.771926690 1.802525495 35.324421497 0.000000000 13 10.371630038 5.407576484 36.638999528 0.000000000 14 3.706991844 5.407576484 36.819823299 0.000000000 15 -0.130332868 5.407576484 39.112452301 0.000000000 16 7.192264274 5.407576484 39.764127851 0.000000000 17 -0.063484268 1.802525495 41.758495537 0.000000000 18 7.050504383 1.802525495 42.336244364 0.000000000 19 10.811247144 1.802525495 44.651934229 0.000000000 20 3.301567340 1.802525495 44.658994098 0.000000000 === Symmetrized internal coordinates === 1 0.302902468 0.750000000 0.262112020 2 0.591692911 0.750000000 0.231259203 3 0.268715058 0.250000000 0.202534009 4 0.736499679 0.250000000 0.198777404 5 0.005641643 0.250000000 0.148996849 6 0.491599271 0.250000000 0.134622431 7 0.000712211 0.750000000 0.091422600 8 0.501319005 0.750000000 0.078662239 9 0.237139284 0.750000000 0.028177283 10 0.764254208 0.750000000 0.028223961 11 0.697097532 0.250000000 0.737887980 12 0.408307089 0.250000000 0.768740797 13 0.731284942 0.750000000 0.797465991 14 0.263500321 0.750000000 0.801222596 15 -0.005641643 0.750000000 0.851003151 16 0.508400729 0.750000000 0.865377569 17 -0.000712211 0.250000000 0.908577400 18 0.498680995 0.250000000 0.921337761 19 0.762860716 0.250000000 0.971822717 20 0.235745792 0.250000000 0.971776039 === Lattice parameters === a ,b ,c = 14.24677591 7.21010198 45.96033003 Bohr alpha,beta,gamma = 90.00000000 90.14341505 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 -0.0000 3.6051 0.0000 1.0000 0.0000 0.5000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 3.6051 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 59 KNXP,KNYP,KNZP = 19 10 59 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 59 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5105 40815 40815 !pwBS kgp_reduced = 40815 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40815 !kgp = 40815 !kgp_reduced = 40815 !|| ista_kngp, iend_kngp = 1, 2041, mp_kngp = 2041, kngp = 40815 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 794 n_rGpv = 19 10 59 mmdim = 38 20 118 !pwBS: g_list size = 38 20 118 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 133584704 82442624 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 99511104 136179712 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3268 0.0682 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1089 0.0682 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5132 5132 6367 !# JJT(=sum(iba)) = 10209 MEAN GRV = 3.99976971 !# pwbs kg_gamma = 0 ! iba( 1) = 5077, nbase( 5077, 1) = 6367 ! iba( 2) = 5132, nbase( 5132, 2) = 5771 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2041, mp_kgpm = 2041, kgpm = 40815 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5077 <> !|| ik = 2 iba( 2) = 5132 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002022413704 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2022413704D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40815 newldg = 13557 Ewald sum = 0.211351645896D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 14 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.88100 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 15 m_ES_Vnonlocal_W 0.03400 8 3 4 13 m_ES_WF_in_Rspace(1) 0.03200 42 4 5 11 betar_dot_Psi 0.02900 12 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01700 1 7 8 10 modified_gram_schmidt 0.01600 4 8 9 16 evolve_WFs_in_subspace 0.01500 2 9 10 4 m_PP_local_part 0.01400 1 10 11 12 energy_eigen_values 0.01000 4 11 12 22 m_CD_softpart 0.00700 1 12 13 23 m_CD_hardpart 0.00100 1 13 14 30 m_CD_wd_chgq 0.00100 1 14 <> ---- iteration(total, unitcell, ionic, elelctronic) = 4758 120 1 1 ---- TOTAL ENERGY FOR 4758 -TH ITER= -48.009157178938 edel = 0.305961D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.552105449852 HA= 219.275051056257 XC= -21.841306795091 LO= -525.752731271505 NL= 17.406078485641 EW= 211.351645895909 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 725, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 4758) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05700 21.92 6 1 2 17 decide_correction_vector 0.05500 21.15 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04800 18.46 54 3 4 15 m_ES_Vnonlocal_W 0.04200 16.15 8 4 5 20 prepare_Hloc_phi 0.04000 15.38 6 5 6 11 betar_dot_Psi 0.03100 11.92 10 6 7 8 m_XC_cal_potential 0.02400 9.23 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.00 2 8 9 22 m_CD_softpart 0.00800 3.08 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.31 6 10 Total cputime of ( 4758 )-th iteration 0.26000 / 1032.417 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4759 120 1 2 ---- TOTAL ENERGY FOR 4759 -TH ITER= -75.940230885571 edel = -0.279311D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.757751830539 HA= 304.799306108471 XC= -24.214770529317 LO= -621.397390798744 NL= 20.763226607571 EW= 211.351645895909 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 4759) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06500 24.16 6 1 2 17 decide_correction_vector 0.05700 21.19 6 2 3 15 m_ES_Vnonlocal_W 0.04300 15.99 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04100 15.24 54 4 5 20 prepare_Hloc_phi 0.03800 14.13 6 5 6 11 betar_dot_Psi 0.03200 11.90 10 6 7 8 m_XC_cal_potential 0.02300 8.55 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.20 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00900 3.35 6 9 10 22 m_CD_softpart 0.00800 2.97 1 10 Total cputime of ( 4759 )-th iteration 0.26900 / 1032.686 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4760 120 1 3 ---- TOTAL ENERGY FOR 4760 -TH ITER= -77.779838490851 edel = -0.183961D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.659662118568 HA= 302.648944473293 XC= -24.377583057581 LO= -618.750410315663 NL= 19.687902394622 EW= 211.351645895909 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 4760) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05700 21.92 6 1 2 17 decide_correction_vector 0.05600 21.54 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 16.92 54 3 4 15 m_ES_Vnonlocal_W 0.04200 16.15 8 4 5 20 prepare_Hloc_phi 0.04000 15.38 6 5 6 11 betar_dot_Psi 0.03300 12.69 10 6 7 8 m_XC_cal_potential 0.02200 8.46 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.00 2 8 9 22 m_CD_softpart 0.00800 3.08 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.69 6 10 Total cputime of ( 4760 )-th iteration 0.26000 / 1032.947 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4761 120 1 4 ---- TOTAL ENERGY FOR 4761 -TH ITER= -78.197489834597 edel = -0.417651D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.211866360926 HA= 300.703582029739 XC= -24.275035818493 LO= -616.114053686440 NL= 18.924505383762 EW= 211.351645895909 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 4761) >> no id subroutine name time(sec) r(%) count no(2) 1 17 decide_correction_vector 0.06400 23.27 6 1 2 21 evolve_WFs_in_subspace 0.06100 22.18 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04500 16.36 54 3 4 15 m_ES_Vnonlocal_W 0.04200 15.27 8 4 5 20 prepare_Hloc_phi 0.04100 14.91 6 5 6 11 betar_dot_Psi 0.03300 12.00 10 6 7 8 m_XC_cal_potential 0.02400 8.73 2 7 8 16 evolve_WFs_in_subspace 0.01300 4.73 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00800 2.91 6 9 10 22 m_CD_softpart 0.00700 2.55 1 10 Total cputime of ( 4761 )-th iteration 0.27500 / 1033.221 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4762 120 1 5 ---- TOTAL ENERGY FOR 4762 -TH ITER= -78.436737156010 edel = -0.239247D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.304238813206 HA= 297.141450422492 XC= -23.950278720848 LO= -610.910252459869 NL= 17.626458893100 EW= 211.351645895909 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 4762) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05700 21.92 6 1 2 17 decide_correction_vector 0.05500 21.15 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.15 54 3 4 15 m_ES_Vnonlocal_W 0.04200 16.15 8 4 5 20 prepare_Hloc_phi 0.04000 15.38 6 5 6 11 betar_dot_Psi 0.03000 11.54 10 6 7 8 m_XC_cal_potential 0.02400 9.23 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.38 2 8 9 22 m_CD_softpart 0.00800 3.08 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.31 6 10 Total cputime of ( 4762 )-th iteration 0.26000 / 1033.482 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4763 120 1 6 ---- TOTAL ENERGY FOR 4763 -TH ITER= -78.464739943673 edel = -0.280028D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.336860130821 HA= 296.559884780044 XC= -23.959718983186 LO= -610.374818109780 NL= 17.621406342519 EW= 211.351645895909 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4764 120 1 7 ---- TOTAL ENERGY FOR 4764 -TH ITER= -78.523736453611 edel = -0.589965D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.286499253303 HA= 294.306754430613 XC= -23.943292877574 LO= -608.009528387848 NL= 17.484185231986 EW= 211.351645895909 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 4764) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06200 22.55 6 1 2 17 decide_correction_vector 0.06100 22.18 6 2 3 15 m_ES_Vnonlocal_W 0.04400 16.00 8 3 4 20 prepare_Hloc_phi 0.04300 15.64 6 4 5 13 m_ES_WF_in_Rspace(1) 0.04200 15.27 54 5 6 11 betar_dot_Psi 0.03400 12.36 10 6 7 8 m_XC_cal_potential 0.02400 8.73 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.09 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.55 6 9 10 22 m_CD_softpart 0.00700 2.55 1 10 Total cputime of ( 4764 )-th iteration 0.27500 / 1034.017 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4765 120 1 8 ---- TOTAL ENERGY FOR 4765 -TH ITER= -78.543889718694 edel = -0.201533D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.219536523792 HA= 293.340634393052 XC= -23.918637953964 LO= -606.961040857558 NL= 17.423972280077 EW= 211.351645895909 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 443, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 4765) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05900 22.61 6 1 2 17 decide_correction_vector 0.05600 21.46 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 16.48 54 3 4 15 m_ES_Vnonlocal_W 0.04100 15.71 8 4 5 20 prepare_Hloc_phi 0.03900 14.94 6 5 6 11 betar_dot_Psi 0.03100 11.88 10 6 7 8 m_XC_cal_potential 0.02400 9.20 2 7 8 16 evolve_WFs_in_subspace 0.01300 4.98 2 8 9 22 m_CD_softpart 0.00800 3.07 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.68 6 10 Total cputime of ( 4765 )-th iteration 0.26100 / 1034.278 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4766 120 1 9 ---- TOTAL ENERGY FOR 4766 -TH ITER= -78.588953082790 edel = -0.450634D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.133183159022 HA= 290.026918888488 XC= -23.884884060655 LO= -603.628789303309 NL= 17.412972337756 EW= 211.351645895909 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1139, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4767 120 1 10 ---- TOTAL ENERGY FOR 4767 -TH ITER= -78.594490351727 edel = -0.553727D-02 : SOLVER = SUBMAT + PKOSUGI KI= 30.116351876223 HA= 289.297414985781 XC= -23.878864991252 LO= -602.886005236730 NL= 17.404967118343 EW= 211.351645895909 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3222, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4768 120 1 11 ---- TOTAL ENERGY FOR 4768 -TH ITER= -78.598503733087 edel = -0.401338D-02 : SOLVER = SUBMAT + RMM3 KI= 30.103337235092 HA= 288.909793175713 XC= -23.873320898499 LO= -602.488985978503 NL= 17.399026837201 EW= 211.351645895909 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3452, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 4768) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 24.69 8 1 2 11 betar_dot_Psi 0.03000 18.52 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02600 16.05 36 3 4 8 m_XC_cal_potential 0.02400 14.81 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.64 2 5 6 22 m_CD_softpart 0.00800 4.94 1 6 7 10 modified_gram_schmidt 0.00500 3.09 2 7 8 12 energy_eigen_values 0.00500 3.09 2 8 9 25 m_CD_mix_pulay 0.00100 0.62 1 9 Total cputime of ( 4768 )-th iteration 0.16200 / 1034.961 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4769 120 1 12 ---- TOTAL ENERGY FOR 4769 -TH ITER= -78.600510169924 edel = -0.200644D-02 : SOLVER = SUBMAT + RMM3 KI= 30.100002377670 HA= 288.516202803929 XC= -23.871821112640 LO= -602.096811374897 NL= 17.400271240105 EW= 211.351645895909 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3438, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4770 120 1 13 ---- TOTAL ENERGY FOR 4770 -TH ITER= -78.603026492605 edel = -0.251632D-02 : SOLVER = SUBMAT + RMM3 KI= 30.061445759005 HA= 287.435078974974 XC= -23.854759443166 LO= -600.988811262285 NL= 17.392373582957 EW= 211.351645895909 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4357, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4771 120 1 14 ---- TOTAL ENERGY FOR 4771 -TH ITER= -78.603752218007 edel = -0.725725D-03 : SOLVER = SUBMAT + RMM3 KI= 30.042257616141 HA= 286.980997860349 XC= -23.847564651856 LO= -600.509435507920 NL= 17.378346569370 EW= 211.351645895909 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3116, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4772 120 1 15 ---- TOTAL ENERGY FOR 4772 -TH ITER= -78.604680582747 edel = -0.928365D-03 : SOLVER = SUBMAT + RMM3 KI= 30.051323353597 HA= 287.414099348132 XC= -23.851890951918 LO= -600.949317281443 NL= 17.379459052976 EW= 211.351645895909 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2349, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4773 120 1 16 ---- TOTAL ENERGY FOR 4773 -TH ITER= -78.604083150013 edel = 0.597433D-03 : SOLVER = SUBMAT + RMM3 KI= 30.048763567770 HA= 287.374982944989 XC= -23.851305597001 LO= -600.899080773624 NL= 17.370910811945 EW= 211.351645895909 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4774 120 1 17 ---- TOTAL ENERGY FOR 4774 -TH ITER= -78.605020857434 edel = -0.937707D-03 : SOLVER = SUBMAT + RMM3 KI= 30.036003116731 HA= 287.101147171903 XC= -23.846713316477 LO= -600.612297295529 NL= 17.365193570028 EW= 211.351645895909 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4775 120 1 18 ---- TOTAL ENERGY FOR 4775 -TH ITER= -78.605194414062 edel = -0.173557D-03 : SOLVER = SUBMAT + RMM3 KI= 30.028846435947 HA= 286.898777784972 XC= -23.843783342472 LO= -600.404942401844 NL= 17.364261213427 EW= 211.351645895909 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4776 120 1 19 ---- TOTAL ENERGY FOR 4776 -TH ITER= -78.605212755080 edel = -0.183410D-04 : SOLVER = SUBMAT + RMM3 KI= 30.029688812411 HA= 286.888605472688 XC= -23.843925424974 LO= -600.397609646382 NL= 17.366382135268 EW= 211.351645895909 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4777 120 1 20 ---- TOTAL ENERGY FOR 4777 -TH ITER= -78.605210230183 edel = 0.252490D-05 : SOLVER = SUBMAT + RMM3 KI= 30.028429789090 HA= 286.859509297236 XC= -23.843343974019 LO= -600.367742468150 NL= 17.366291229752 EW= 211.351645895909 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4778 120 1 21 ---- TOTAL ENERGY FOR 4778 -TH ITER= -78.605218099232 edel = -0.786905D-05 : SOLVER = SUBMAT + RMM3 KI= 30.029514970628 HA= 286.885950854745 XC= -23.843788214577 LO= -600.395455592849 NL= 17.366913986912 EW= 211.351645895909 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4779 120 1 22 ---- TOTAL ENERGY FOR 4779 -TH ITER= -78.605219470438 edel = -0.137121D-05 : SOLVER = SUBMAT + RMM3 KI= 30.030162432837 HA= 286.901936233477 XC= -23.844024397422 LO= -600.412107038012 NL= 17.367167402773 EW= 211.351645895909 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4780 120 1 23 ---- TOTAL ENERGY FOR 4780 -TH ITER= -78.605220116199 edel = -0.645761D-06 : SOLVER = SUBMAT + RMM3 KI= 30.029966673343 HA= 286.898240601365 XC= -23.843943179216 LO= -600.408209127395 NL= 17.367079019796 EW= 211.351645895909 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4781 120 1 24 ---- TOTAL ENERGY FOR 4781 -TH ITER= -78.605220542130 edel = -0.425931D-06 : SOLVER = SUBMAT + RMM3 KI= 30.029885887970 HA= 286.899755703650 XC= -23.843915547464 LO= -600.409634065904 NL= 17.367041583709 EW= 211.351645895909 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4782 120 1 25 ---- TOTAL ENERGY FOR 4782 -TH ITER= -78.605220698820 edel = -0.156689D-06 : SOLVER = SUBMAT + RMM3 KI= 30.029753989008 HA= 286.897647131146 XC= -23.843864123618 LO= -600.407366829460 NL= 17.366963238196 EW= 211.351645895909 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4783 120 1 26 ---- TOTAL ENERGY FOR 4783 -TH ITER= -78.605220758684 edel = -0.598641D-07 : SOLVER = SUBMAT + RMM3 KI= 30.029698298515 HA= 286.898309815733 XC= -23.843840074966 LO= -600.408001007520 NL= 17.366966313646 EW= 211.351645895909 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4784 120 1 27 ---- TOTAL ENERGY FOR 4784 -TH ITER= -78.605220780547 edel = -0.218629D-07 : SOLVER = SUBMAT + RMM3 KI= 30.029658477413 HA= 286.897842288946 XC= -23.843824809349 LO= -600.407493101499 NL= 17.366950468033 EW= 211.351645895909 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4785 120 1 28 ---- TOTAL ENERGY FOR 4785 -TH ITER= -78.605220805012 edel = -0.244650D-07 : SOLVER = SUBMAT + RMM3 KI= 30.029693661852 HA= 286.897815659190 XC= -23.843838837060 LO= -600.407500216552 NL= 17.366963031649 EW= 211.351645895909 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 4785) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 24.26 8 1 2 11 betar_dot_Psi 0.03100 18.34 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02300 13.61 36 3 4 8 m_XC_cal_potential 0.02300 13.61 2 4 5 16 evolve_WFs_in_subspace 0.01900 11.24 2 5 6 22 m_CD_softpart 0.00700 4.14 1 6 7 12 energy_eigen_values 0.00500 2.96 2 7 8 10 modified_gram_schmidt 0.00400 2.37 2 8 9 25 m_CD_mix_pulay 0.00200 1.18 1 9 10 24 m_CD_convergence_check 0.00100 0.59 1 10 Total cputime of ( 4785 )-th iteration 0.16900 / 1037.723 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4786 120 1 29 ---- TOTAL ENERGY FOR 4786 -TH ITER= -78.605220818410 edel = -0.133983D-07 : SOLVER = SUBMAT + RMM3 KI= 30.029678363116 HA= 286.897508392333 XC= -23.843832625330 LO= -600.407180365060 NL= 17.366959520621 EW= 211.351645895909 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 4786) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04200 25.93 8 1 2 11 betar_dot_Psi 0.03000 18.52 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 17.28 36 3 4 8 m_XC_cal_potential 0.02300 14.20 2 4 5 16 evolve_WFs_in_subspace 0.01200 7.41 2 5 6 22 m_CD_softpart 0.00700 4.32 1 6 7 12 energy_eigen_values 0.00500 3.09 2 7 8 10 modified_gram_schmidt 0.00400 2.47 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 10 25 m_CD_mix_pulay 0.00100 0.62 1 10 Total cputime of ( 4786 )-th iteration 0.16200 / 1037.885 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4787 120 1 30 ---- TOTAL ENERGY FOR 4787 -TH ITER= -78.605220822095 edel = -0.368489D-08 : SOLVER = SUBMAT + RMM3 KI= 30.029678826204 HA= 286.897466612497 XC= -23.843832334616 LO= -600.407137718693 NL= 17.366957896603 EW= 211.351645895909 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4788 120 1 31 ---- TOTAL ENERGY FOR 4788 -TH ITER= -78.605220825761 edel = -0.366624D-08 : SOLVER = SUBMAT + RMM3 KI= 30.029678658327 HA= 286.897455923060 XC= -23.843832115367 LO= -600.407128331486 NL= 17.366959143796 EW= 211.351645895909 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4789 120 1 32 ---- TOTAL ENERGY FOR 4789 -TH ITER= -78.605220826894 edel = -0.113324D-08 : SOLVER = SUBMAT + RMM3 KI= 30.029680856516 HA= 286.897413505955 XC= -23.843832518721 LO= -600.407087921956 NL= 17.366959355403 EW= 211.351645895909 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1133D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.987451040403D-03 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 4789 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 2 8.416134 5.407576 10.618408 0.000220 0.000000 0.000963 0.000987 !forc 2 12 5.771927 1.802525 35.324421 -0.000220 0.000000 -0.000963 0.000987 !forc 3 4 10.481069 1.802525 9.123006 -0.000097 0.000000 0.000915 0.000920 !forc 4 14 3.706992 5.407576 36.819823 0.000097 0.000000 -0.000915 0.000920 !forc 5 13 10.371630 5.407576 36.639000 0.000103 0.000000 -0.000718 0.000726 !forc 6 3 3.816431 1.802525 9.303830 -0.000103 0.000000 0.000718 0.000726 !forc 7 11 9.888068 1.802525 33.901374 -0.000150 0.000000 -0.000684 0.000701 !forc 8 1 4.299993 5.407576 12.041455 0.000150 0.000000 0.000684 0.000701 !forc 9 5 0.071628 1.802525 6.847840 -0.000238 0.000000 0.000537 0.000588 !forc 10 15 -0.130333 5.407576 39.112452 0.000238 0.000000 -0.000537 0.000588 STRESS TENSOR KI 0.0042135273 0.0000000000 0.0000088591 0.0000000000 0.0042245227 -0.0000000000 0.0000088591 -0.0000000000 0.0042835265 STRESS TENSOR G1 -0.0004182612 -0.0000000000 -0.0000044587 -0.0000000000 -0.0004165829 0.0000000000 -0.0000044587 0.0000000000 -0.0004283388 STRESS TENSOR G2 0.0002963662 0.0000000000 0.0000029574 0.0000000000 0.0002962806 -0.0000000000 0.0000029574 -0.0000000000 0.0003024557 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014253960 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014253960 0.0000000000 -0.0000000000 0.0000000000 -0.0014253960 STRESS TENSOR XC -0.0015472910 -0.0000000000 -0.0000015014 -0.0000000000 -0.0015456984 0.0000000000 -0.0000015014 0.0000000000 -0.0015512791 STRESS TENSOR LO -0.1227699576 -0.0000000000 0.0009955044 -0.0000000000 -0.1246831220 -0.0000000000 0.0009955044 -0.0000000000 0.1183813846 STRESS TENSOR HA 0.0592643202 0.0000000000 -0.0003183824 0.0000000000 0.0600651925 0.0000000000 -0.0003183824 0.0000000000 -0.0585599015 STRESS TENSOR NL 0.0051594288 0.0000000000 -0.0000517321 0.0000000000 0.0051619170 -0.0000000000 -0.0000517321 -0.0000000000 0.0051287214 STRESS TENSOR EW 0.0556791770 0.0000000000 -0.0006326384 0.0000000000 0.0567730272 0.0000000000 -0.0006326384 0.0000000000 -0.0676843936 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000007952 -0.0000000000 0.0000001091 -0.0000000000 -0.0000041610 0.0000000000 0.0000001091 0.0000000000 -0.0000019416 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000007952 -0.0000000000 0.0000001091 -0.0000000000 -0.0000041610 0.0000000000 0.0000001091 0.0000000000 -0.0000019416 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.29999319 5.40757648 12.04145540 0.3029025 0.7500000 0.2621120 !ion 2 8.41613403 5.40757648 10.61840765 0.5916929 0.7500000 0.2312592 !ion 3 3.81643068 1.80252549 9.30382962 0.2687151 0.2500000 0.2025340 !ion 4 10.48106887 1.80252549 9.12300585 0.7364997 0.2500000 0.1987774 !ion 5 0.07162838 1.80252549 6.84784024 0.0056416 0.2500000 0.1489968 !ion 6 6.99579644 1.80252549 6.17870130 0.4915993 0.2500000 0.1346224 !ion 7 0.00477978 5.40757648 4.20179700 0.0007122 0.7500000 0.0914226 !ion 8 7.13755633 5.40757648 3.60658479 0.5013190 0.7500000 0.0786622 !ion 9 3.37681357 5.40757648 1.29089492 0.2371393 0.7500000 0.0281773 !ion 10 10.88649338 5.40757648 1.28383505 0.7642542 0.7500000 0.0282240 !ion 11 9.88806753 1.80252549 33.90137375 0.6970975 0.2500000 0.7378880 !ion 12 5.77192669 1.80252549 35.32442150 0.4083071 0.2500000 0.7687408 !ion 13 10.37163004 5.40757648 36.63899953 0.7312849 0.7500000 0.7974660 !ion 14 3.70699184 5.40757648 36.81982330 0.2635003 0.7500000 0.8012226 !ion 15 -0.13033287 5.40757648 39.11245230 -0.0056416 0.7500000 0.8510032 !ion 16 7.19226427 5.40757648 39.76412785 0.5084007 0.7500000 0.8653776 !ion 17 -0.06348427 1.80252549 41.75849554 -0.0007122 0.2500000 0.9085774 !ion 18 7.05050438 1.80252549 42.33624436 0.4986810 0.2500000 0.9213378 !ion 19 10.81124714 1.80252549 44.65193423 0.7628607 0.2500000 0.9718227 !ion 20 3.30156734 1.80252549 44.65899410 0.2357458 0.2500000 0.9717760 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05475877 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.005399 0.016107 0.023193 0.070565 0.082037 0.098399 ik = 2 0.029274 0.042096 0.048682 0.097988 0.099292 0.129288 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.04000 8 2 3 11 betar_dot_Psi 0.03100 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02800 36 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01300 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00600 2 8 9 10 modified_gram_schmidt 0.00400 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 23 m_CD_hardpart 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.302902 0.750000 0.262112 4.3000 5.4076 12.0415 1 1 1 !** 2 0.591693 0.750000 0.231259 8.4161 5.4076 10.6184 1 1 1 !** 3 0.268715 0.250000 0.202534 3.8164 1.8025 9.3038 1 1 1 !** 4 0.736500 0.250000 0.198777 10.4811 1.8025 9.1230 1 1 1 !** 5 0.005642 0.250000 0.148997 0.0716 1.8025 6.8478 1 1 1 !** 6 0.491599 0.250000 0.134622 6.9958 1.8025 6.1787 1 1 1 !** 7 0.000712 0.750000 0.091423 0.0048 5.4076 4.2018 1 1 1 !** 8 0.501319 0.750000 0.078662 7.1376 5.4076 3.6066 1 1 1 !** 9 0.237139 0.750000 0.028177 3.3768 5.4076 1.2909 1 1 1 !** 10 0.764254 0.750000 0.028224 10.8865 5.4076 1.2838 1 1 1 !** 11 0.697098 0.250000 0.737888 9.8881 1.8025 33.9014 1 1 1 !** 12 0.408307 0.250000 0.768741 5.7719 1.8025 35.3244 1 1 1 !** 13 0.731285 0.750000 0.797466 10.3716 5.4076 36.6390 1 1 1 !** 14 0.263500 0.750000 0.801223 3.7070 5.4076 36.8198 1 1 1 !** 15 -0.005642 0.750000 0.851003 -0.1303 5.4076 39.1125 1 1 1 !** 16 0.508401 0.750000 0.865378 7.1923 5.4076 39.7641 1 1 1 !** 17 -0.000712 0.250000 0.908577 -0.0635 1.8025 41.7585 1 1 1 !** 18 0.498681 0.250000 0.921338 7.0505 1.8025 42.3362 1 1 1 !** 19 0.762861 0.250000 0.971823 10.8112 1.8025 44.6519 1 1 1 !** 20 0.235746 0.250000 0.971776 3.3016 1.8025 44.6590 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2467652029 -0.0000000000 -0.0174633874 b_vector 0.0000000000 7.2101019787 -0.0000000000 c_vector -0.0587044863 0.0000000000 45.9602925381 -- stress tensor obtained from iteration_unit_cell 120 -- -0.0000007952 -0.0000000000 0.0000001091 -0.0000000000 -0.0000041610 0.0000000000 0.0000001091 0.0000000000 -0.0000019416 -- current cps and pos -- 4.2999931899 5.4075764840 12.0414553981 0.3029024680 0.7500000000 0.2621120197 8.4161340270 5.4075764840 10.6184076533 0.5916929113 0.7500000000 0.2312592029 3.8164306783 1.8025254947 9.3038296229 0.2687150577 0.2500000000 0.2025340089 10.4810688727 1.8025254947 9.1230058521 0.7364996790 0.2500000000 0.1987774039 0.0716283813 1.8025254947 6.8478402373 0.0056416431 0.2500000000 0.1489968488 6.9957964425 1.8025254947 6.1787012996 0.4915992707 0.2500000000 0.1346224305 0.0047797815 5.4075764840 4.2017970014 0.0007122107 0.7500000000 0.0914226000 7.1375563332 5.4075764840 3.6065847866 0.5013190053 0.7500000000 0.0786622390 3.3768135723 5.4075764840 1.2908949216 0.2371392844 0.7500000000 0.0281772832 10.8864933765 5.4075764840 1.2838350522 0.7642542075 0.7500000000 0.0282239613 9.8880675267 1.8025254947 33.9013737525 0.6970975320 0.2500000000 0.7378879803 5.7719266895 1.8025254947 35.3244214974 0.4083070887 0.2500000000 0.7687407971 10.3716300383 5.4075764840 36.6389995277 0.7312849423 0.7500000000 0.7974659911 3.7069918439 5.4075764840 36.8198232986 0.2635003210 0.7500000000 0.8012225961 -0.1303328676 5.4075764840 39.1124523008 -0.0056416431 0.7500000000 0.8510031512 7.1922642741 5.4075764840 39.7641278510 0.5084007293 0.7500000000 0.8653775695 -0.0634842678 1.8025254947 41.7584955367 -0.0007122107 0.2500000000 0.9085774000 7.0505043833 1.8025254947 42.3362443640 0.4986809947 0.2500000000 0.9213377610 10.8112471442 1.8025254947 44.6519342290 0.7628607156 0.2500000000 0.9718227168 3.3015673400 1.8025254947 44.6589940985 0.2357457925 0.2500000000 0.9717760387 -- max. stress : 0.0000041610 -- -- force acting on the unit cell -- a_vector -0.0000113310 0.0000000000 0.0000015886 b_vector -0.0000000000 -0.0000300012 0.0000000000 c_vector 0.0000050621 -0.0000000000 -0.0000892440 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0007041920 -0.0000000000 -0.0003770971 b_vector 0.0000000000 0.0011023678 -0.0000000000 c_vector -0.0012140979 -0.0000000000 -0.0080868758 max: 0.0080868758 -- new lattice -- a_vector 14.2460610109 -0.0000000000 -0.0178404846 b_vector 0.0000000000 7.2112043466 -0.0000000000 c_vector -0.0599185843 0.0000000000 45.9522056623 -- new cps and pos -- 4.2994616587 5.4084032599 12.0392215071 0.3029024680 0.7500000000 0.2621120197 8.4154365903 5.4084032599 10.6163143631 0.5916929113 0.7500000000 0.2312592029 3.8159955551 1.8028010866 9.3020904239 0.2687150577 0.2500000000 0.2025340089 10.4803089003 1.8028010866 9.1211206320 0.7364996790 0.2500000000 0.1987774039 0.0714435117 1.8028010866 6.8466331908 0.0056416431 0.2500000000 0.1489968488 6.9952868174 1.8028010866 6.1774272440 0.4915992707 0.2500000000 0.1346224305 0.0046682840 5.4084032599 4.2010574096 0.0007122107 0.7500000000 0.0914226000 7.1371078047 5.4084032599 3.6057596089 0.5013190053 0.7500000000 0.0786622390 3.3766123707 5.4084032599 1.2905776309 0.2371392844 0.7500000000 0.0281772832 10.8859209282 5.4084032599 1.2833186104 0.7642542075 0.7500000000 0.0282239613 9.8866807679 1.8028010866 33.8951436706 0.6970975320 0.2500000000 0.7378879803 5.7707058363 1.8028010866 35.3180508146 0.4083070887 0.2500000000 0.7687407971 10.3701468715 5.4084032599 36.6322747538 0.7312849423 0.7500000000 0.7974659911 3.7058335263 5.4084032599 36.8132445457 0.2635003210 0.7500000000 0.8012225961 -0.1313620960 5.4084032599 39.1055724714 -0.0056416431 0.7500000000 0.8510031512 7.1908556092 5.4084032599 39.7569379337 0.5084007293 0.7500000000 0.8653775695 -0.0645868682 1.8028010866 41.7511482527 -0.0007122107 0.2500000000 0.9085774000 7.0490346219 1.8028010866 42.3286055688 0.4986809947 0.2500000000 0.9213377610 10.8095300559 1.8028010866 44.6437875468 0.7628607156 0.2500000000 0.9718227168 3.3002214984 1.8028010866 44.6510465673 0.2357457925 0.2500000000 0.9717760387 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4410 0.0000 0.0002 14.2461 0.0000 -0.0599 0.0000 0.8713 0.0000 -0.0000 7.2112 0.0000 0.0006 -0.0000 0.1367 -0.0178 -0.0000 45.9522 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.24607 a2= 7.21120 a3= 45.95224 a.u. a = 90.00000 b = 90.14646 g = 90.00000 deg. axis angle 19.10843 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4410 0.0000 0.0002 14.2461 0.0000 -0.0599 0.0000 0.8713 0.0000 -0.0000 7.2112 0.0000 0.0006 -0.0000 0.1367 -0.0178 -0.0000 45.9522 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.299461659 5.408403260 12.039221507 0.000000000 2 8.415436590 5.408403260 10.616314363 0.000000000 3 3.815995555 1.802801087 9.302090424 0.000000000 4 10.480308900 1.802801087 9.121120632 0.000000000 5 0.071443512 1.802801087 6.846633191 0.000000000 6 6.995286817 1.802801087 6.177427244 0.000000000 7 0.004668284 5.408403260 4.201057410 0.000000000 8 7.137107805 5.408403260 3.605759609 0.000000000 9 3.376612371 5.408403260 1.290577631 0.000000000 10 10.885920928 5.408403260 1.283318610 0.000000000 11 9.886680768 1.802801087 33.895143671 0.000000000 12 5.770705836 1.802801087 35.318050815 0.000000000 13 10.370146871 5.408403260 36.632274754 0.000000000 14 3.705833526 5.408403260 36.813244546 0.000000000 15 -0.131362096 5.408403260 39.105572471 0.000000000 16 7.190855609 5.408403260 39.756937934 0.000000000 17 -0.064586868 1.802801087 41.751148253 0.000000000 18 7.049034622 1.802801087 42.328605569 0.000000000 19 10.809530056 1.802801087 44.643787547 0.000000000 20 3.300221498 1.802801087 44.651046567 0.000000000 === Symmetrized internal coordinates === 1 0.302902468 0.750000000 0.262112020 2 0.591692911 0.750000000 0.231259203 3 0.268715058 0.250000000 0.202534009 4 0.736499679 0.250000000 0.198777404 5 0.005641643 0.250000000 0.148996849 6 0.491599271 0.250000000 0.134622431 7 0.000712211 0.750000000 0.091422600 8 0.501319005 0.750000000 0.078662239 9 0.237139284 0.750000000 0.028177283 10 0.764254208 0.750000000 0.028223961 11 0.697097532 0.250000000 0.737887980 12 0.408307089 0.250000000 0.768740797 13 0.731284942 0.750000000 0.797465991 14 0.263500321 0.750000000 0.801222596 15 -0.005641643 0.750000000 0.851003151 16 0.508400729 0.750000000 0.865377569 17 -0.000712211 0.250000000 0.908577400 18 0.498680995 0.250000000 0.921337761 19 0.762860716 0.250000000 0.971822717 20 0.235745792 0.250000000 0.971776039 === Lattice parameters === a ,b ,c = 14.24607218 7.21120435 45.95224473 Bohr alpha,beta,gamma = 90.00000000 90.14646184 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 3.6056 0.0000 1.0000 0.0000 0.5000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 3.6056 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 59 KNXP,KNYP,KNZP = 19 10 59 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 59 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5105 40807 40807 !pwBS kgp_reduced = 40807 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40807 !kgp = 40807 !kgp_reduced = 40807 !|| ista_kngp, iend_kngp = 1, 2041, mp_kngp = 2041, kngp = 40807 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 794 n_rGpv = 19 10 59 mmdim = 38 20 118 !pwBS: g_list size = 38 20 118 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 136943168 136204672 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 131192128 133588928 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3267 0.0682 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1089 0.0682 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5131 5131 6367 !# JJT(=sum(iba)) = 10207 MEAN GRV = 3.99976641 !# pwbs kg_gamma = 0 ! iba( 1) = 5076, nbase( 5076, 1) = 6367 ! iba( 2) = 5131, nbase( 5131, 2) = 5771 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2041, mp_kgpm = 2041, kgpm = 40807 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5076 <> !|| ik = 2 iba( 2) = 5131 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002022560507 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2022560507D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40807 newldg = 13553 Ewald sum = 0.211267283300D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.88900 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 15 m_ES_Vnonlocal_W 0.04000 8 3 4 11 betar_dot_Psi 0.03500 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03200 42 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 4 m_PP_local_part 0.01400 1 8 9 16 evolve_WFs_in_subspace 0.01300 2 9 10 12 energy_eigen_values 0.01100 4 10 11 10 modified_gram_schmidt 0.00800 4 11 12 22 m_CD_softpart 0.00700 1 12 13 25 m_CD_mix_pulay 0.00100 1 13 14 23 m_CD_hardpart 0.00100 1 14 15 30 m_CD_wd_chgq 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 4790 121 1 1 ---- TOTAL ENERGY FOR 4790 -TH ITER= -47.841199228654 edel = 0.307640D+02 : SOLVER = SUBMAT + PKOSUGI KI= 50.929412476476 HA= 213.507386537810 XC= -21.865895010548 LO= -519.041884766326 NL= 17.362779131647 EW= 211.267283299842 PC= 0.000000000000 EN= -0.000280897554 PHYSICALLY CORRECT ENERGY = -47.841058779876 ### Warning(4202): Number of <> = 811, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 4790) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06300 24.14 6 1 2 17 decide_correction_vector 0.05700 21.84 6 2 3 13 m_ES_WF_in_Rspace(1) 0.03900 14.94 54 3 4 20 prepare_Hloc_phi 0.03900 14.94 6 4 5 15 m_ES_Vnonlocal_W 0.03600 13.79 8 5 6 11 betar_dot_Psi 0.02300 8.81 10 6 7 8 m_XC_cal_potential 0.02300 8.81 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.75 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.60 6 9 10 22 m_CD_softpart 0.00800 3.07 1 10 Total cputime of ( 4790 )-th iteration 0.26100 / 1039.729 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4791 121 1 2 ---- TOTAL ENERGY FOR 4791 -TH ITER= -76.018290222321 edel = -0.281771D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.748124985824 HA= 306.978045033808 XC= -24.275355677582 LO= -623.552155659382 NL= 20.815767795170 EW= 211.267283299842 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 79, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4792 121 1 3 ---- TOTAL ENERGY FOR 4792 -TH ITER= -77.728938641670 edel = -0.171065D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.649731416246 HA= 305.114245927815 XC= -24.384216304625 LO= -621.059226022205 NL= 19.683243041255 EW= 211.267283299842 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4793 121 1 4 ---- TOTAL ENERGY FOR 4793 -TH ITER= -78.170313060912 edel = -0.441374D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.198620284269 HA= 301.749844976656 XC= -24.271886916010 LO= -617.029780186494 NL= 18.915605480824 EW= 211.267283299842 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4794 121 1 5 ---- TOTAL ENERGY FOR 4794 -TH ITER= -78.436713209120 edel = -0.266400D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.312297324820 HA= 297.081425013186 XC= -23.954415619661 LO= -610.776546974373 NL= 17.633243747067 EW= 211.267283299842 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4795 121 1 6 ---- TOTAL ENERGY FOR 4795 -TH ITER= -78.463522787116 edel = -0.268096D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.314257232407 HA= 296.471849876271 XC= -23.952229705956 LO= -610.158553931601 NL= 17.593870441921 EW= 211.267283299842 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4796 121 1 7 ---- TOTAL ENERGY FOR 4796 -TH ITER= -78.519973313503 edel = -0.564505D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.290920366850 HA= 294.376196399443 XC= -23.944173144269 LO= -607.989227235625 NL= 17.479027000256 EW= 211.267283299842 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4797 121 1 8 ---- TOTAL ENERGY FOR 4797 -TH ITER= -78.535735414322 edel = -0.157621D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.253793803386 HA= 293.667304999702 XC= -23.930441353467 LO= -607.237755175964 NL= 17.444079012178 EW= 211.267283299842 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 39, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4798 121 1 9 ---- TOTAL ENERGY FOR 4798 -TH ITER= -78.573646907257 edel = -0.379115D-01 : SOLVER = SUBMAT + RMM3 KI= 30.175734181320 HA= 291.353099452308 XC= -23.900251835691 LO= -604.900017804730 NL= 17.430505799693 EW= 211.267283299842 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1009, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 4798) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03600 22.36 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02800 17.39 36 2 3 8 m_XC_cal_potential 0.02300 14.29 2 3 4 11 betar_dot_Psi 0.02200 13.66 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.32 2 5 6 10 modified_gram_schmidt 0.01400 8.70 2 6 7 22 m_CD_softpart 0.00700 4.35 1 7 8 12 energy_eigen_values 0.00600 3.73 2 8 9 25 m_CD_mix_pulay 0.00100 0.62 1 9 Total cputime of ( 4798 )-th iteration 0.16100 / 1041.721 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4799 121 1 10 ---- TOTAL ENERGY FOR 4799 -TH ITER= -78.587168978172 edel = -0.135221D-01 : SOLVER = SUBMAT + RMM3 KI= 30.127347307533 HA= 289.995205180955 XC= -23.882649582841 LO= -603.501231135519 NL= 17.406875951859 EW= 211.267283299842 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 441, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4800 121 1 11 ---- TOTAL ENERGY FOR 4800 -TH ITER= -78.592272694133 edel = -0.510372D-02 : SOLVER = SUBMAT + RMM3 KI= 30.124522751262 HA= 289.732875833364 XC= -23.881311526720 LO= -603.239049438262 NL= 17.403406386380 EW= 211.267283299842 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3042, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4801 121 1 12 ---- TOTAL ENERGY FOR 4801 -TH ITER= -78.597378865760 edel = -0.510617D-02 : SOLVER = SUBMAT + RMM3 KI= 30.106712967456 HA= 288.447337565047 XC= -23.873906886586 LO= -601.941051088286 NL= 17.396245276766 EW= 211.267283299842 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4180, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4802 121 1 13 ---- TOTAL ENERGY FOR 4802 -TH ITER= -78.603811627545 edel = -0.643276D-02 : SOLVER = SUBMAT + RMM3 KI= 30.070545243871 HA= 287.206144881463 XC= -23.859305912944 LO= -600.677454253441 NL= 17.388975113664 EW= 211.267283299842 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4289, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4803 121 1 14 ---- TOTAL ENERGY FOR 4803 -TH ITER= -78.604225752882 edel = -0.414125D-03 : SOLVER = SUBMAT + RMM3 KI= 30.050209820934 HA= 286.662437509370 XC= -23.850487649184 LO= -600.113133711035 NL= 17.379464977191 EW= 211.267283299842 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3032, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4804 121 1 15 ---- TOTAL ENERGY FOR 4804 -TH ITER= -78.604990853333 edel = -0.765100D-03 : SOLVER = SUBMAT + RMM3 KI= 30.043520732051 HA= 287.034759570775 XC= -23.848430805992 LO= -600.472568973294 NL= 17.370445323285 EW= 211.267283299842 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2216, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4805 121 1 16 ---- TOTAL ENERGY FOR 4805 -TH ITER= -78.604895104183 edel = 0.957491D-04 : SOLVER = SUBMAT + RMM3 KI= 30.037598842027 HA= 287.095772023742 XC= -23.846565003152 LO= -600.528565843024 NL= 17.369581576382 EW= 211.267283299842 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4806 121 1 17 ---- TOTAL ENERGY FOR 4806 -TH ITER= -78.605020926983 edel = -0.125823D-03 : SOLVER = SUBMAT + RMM3 KI= 30.038804055844 HA= 287.112238809572 XC= -23.847592298902 LO= -600.546217612738 NL= 17.370462819398 EW= 211.267283299842 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4807 121 1 18 ---- TOTAL ENERGY FOR 4807 -TH ITER= -78.605081370421 edel = -0.604434D-04 : SOLVER = SUBMAT + RMM3 KI= 30.034175290035 HA= 287.007859227607 XC= -23.845818968662 LO= -600.435764532383 NL= 17.367184313140 EW= 211.267283299842 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4808 121 1 19 ---- TOTAL ENERGY FOR 4808 -TH ITER= -78.605181126733 edel = -0.997563D-04 : SOLVER = SUBMAT + RMM3 KI= 30.031096799360 HA= 286.876879529304 XC= -23.844459662220 LO= -600.303226981140 NL= 17.367245888121 EW= 211.267283299842 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4809 121 1 20 ---- TOTAL ENERGY FOR 4809 -TH ITER= -78.605187737959 edel = -0.661123D-05 : SOLVER = SUBMAT + RMM3 KI= 30.028780564193 HA= 286.775664190390 XC= -23.843508940068 LO= -600.199565553696 NL= 17.366158701380 EW= 211.267283299842 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4810 121 1 21 ---- TOTAL ENERGY FOR 4810 -TH ITER= -78.605194848022 edel = -0.711006D-05 : SOLVER = SUBMAT + RMM3 KI= 30.030213678232 HA= 286.795614207785 XC= -23.844084965913 LO= -600.221443552494 NL= 17.367222484526 EW= 211.267283299842 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4811 121 1 22 ---- TOTAL ENERGY FOR 4811 -TH ITER= -78.605196122264 edel = -0.127424D-05 : SOLVER = SUBMAT + RMM3 KI= 30.030218625754 HA= 286.793244398682 XC= -23.844058432142 LO= -600.219116292734 NL= 17.367232278334 EW= 211.267283299842 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4812 121 1 23 ---- TOTAL ENERGY FOR 4812 -TH ITER= -78.605197046429 edel = -0.924165D-06 : SOLVER = SUBMAT + RMM3 KI= 30.030498829942 HA= 286.803225742877 XC= -23.844174412613 LO= -600.229397592586 NL= 17.367367086107 EW= 211.267283299842 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4813 121 1 24 ---- TOTAL ENERGY FOR 4813 -TH ITER= -78.605197557031 edel = -0.510601D-06 : SOLVER = SUBMAT + RMM3 KI= 30.030509453807 HA= 286.812276043180 XC= -23.844179820640 LO= -600.238432618508 NL= 17.367346085289 EW= 211.267283299842 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4814 121 1 25 ---- TOTAL ENERGY FOR 4814 -TH ITER= -78.605197700926 edel = -0.143896D-06 : SOLVER = SUBMAT + RMM3 KI= 30.030388463036 HA= 286.811738081030 XC= -23.844132569045 LO= -600.237737655322 NL= 17.367262679533 EW= 211.267283299842 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4815 121 1 26 ---- TOTAL ENERGY FOR 4815 -TH ITER= -78.605197773638 edel = -0.727117D-07 : SOLVER = SUBMAT + RMM3 KI= 30.030313032067 HA= 286.815612885146 XC= -23.844101111420 LO= -600.241490556564 NL= 17.367184677290 EW= 211.267283299842 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4816 121 1 27 ---- TOTAL ENERGY FOR 4816 -TH ITER= -78.605197804100 edel = -0.304617D-07 : SOLVER = SUBMAT + RMM3 KI= 30.030351466447 HA= 286.818010846539 XC= -23.844116532337 LO= -600.243939863269 NL= 17.367212978678 EW= 211.267283299842 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4817 121 1 28 ---- TOTAL ENERGY FOR 4817 -TH ITER= -78.605197827368 edel = -0.232681D-07 : SOLVER = SUBMAT + RMM3 KI= 30.030330560123 HA= 286.816456915736 XC= -23.844107895970 LO= -600.242369546837 NL= 17.367208839738 EW= 211.267283299842 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4818 121 1 29 ---- TOTAL ENERGY FOR 4818 -TH ITER= -78.605197858279 edel = -0.309114D-07 : SOLVER = SUBMAT + RMM3 KI= 30.030333584910 HA= 286.815323870841 XC= -23.844109032747 LO= -600.241245593349 NL= 17.367216012223 EW= 211.267283299842 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4819 121 1 30 ---- TOTAL ENERGY FOR 4819 -TH ITER= -78.605197874740 edel = -0.164613D-07 : SOLVER = SUBMAT + RMM3 KI= 30.030321190748 HA= 286.814097173208 XC= -23.844103981947 LO= -600.240006451348 NL= 17.367210894756 EW= 211.267283299842 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4820 121 1 31 ---- TOTAL ENERGY FOR 4820 -TH ITER= -78.605197878189 edel = -0.344841D-08 : SOLVER = SUBMAT + RMM3 KI= 30.030320113402 HA= 286.813635088338 XC= -23.844103407940 LO= -600.239542798963 NL= 17.367209827133 EW= 211.267283299842 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4821 121 1 32 ---- TOTAL ENERGY FOR 4821 -TH ITER= -78.605197879255 edel = -0.106584D-08 : SOLVER = SUBMAT + RMM3 KI= 30.030313874401 HA= 286.813377577120 XC= -23.844101082765 LO= -600.239276795929 NL= 17.367205248076 EW= 211.267283299842 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1066D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 4821 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 2 8.415437 5.408403 10.616314 0.000254 0.000000 0.000968 0.001001 !forc 2 12 5.770706 1.802801 35.318051 -0.000254 0.000000 -0.000968 0.001001 !forc 3 4 10.480309 1.802801 9.121121 -0.000112 0.000000 0.000965 0.000971 !forc 4 14 3.705834 5.408403 36.813245 0.000112 0.000000 -0.000965 0.000971 !forc 5 13 10.370147 5.408403 36.632275 0.000107 0.000000 -0.000763 0.000770 !forc 6 3 3.815996 1.802801 9.302090 -0.000107 0.000000 0.000763 0.000770 !forc 7 11 9.886681 1.802801 33.895144 -0.000152 0.000000 -0.000695 0.000712 !forc 8 1 4.299462 5.408403 12.039222 0.000152 0.000000 0.000695 0.000712 !forc 9 5 0.071444 1.802801 6.846633 -0.000250 0.000000 0.000513 0.000571 !forc 10 15 -0.131362 5.408403 39.105572 0.000250 0.000000 -0.000513 0.000571 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 40807 newldg = 13553 Ewald sum = 0.211066636100D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 4821) >> no id subroutine name time(sec) r(%) count no(2) 1 8 m_XC_cal_potential 0.03500 16.75 3 1 2 15 m_ES_Vnonlocal_W 0.03400 16.27 8 2 3 13 m_ES_WF_in_Rspace(1) 0.03200 15.31 42 3 4 11 betar_dot_Psi 0.03000 14.35 12 4 5 10 modified_gram_schmidt 0.01700 8.13 4 5 6 26 m_Force_term_drv_of_flmt 0.01700 8.13 1 6 7 16 evolve_WFs_in_subspace 0.01500 7.18 2 7 8 12 energy_eigen_values 0.01000 4.78 4 8 9 22 m_CD_softpart 0.00700 3.35 1 9 10 25 m_CD_mix_pulay 0.00100 0.48 1 10 Total cputime of ( 4821 )-th iteration 0.20900 / 1045.492 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4822 121 2 1 ---- TOTAL ENERGY FOR 4822 -TH ITER= -78.605223768062 edel = -0.258888D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.027399579723 HA= 286.611459364384 XC= -23.842869287556 LO= -599.834099899270 NL= 17.366250374731 EW= 211.066636099926 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 4822) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06100 23.46 6 1 2 17 decide_correction_vector 0.05600 21.54 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 16.92 54 3 4 20 prepare_Hloc_phi 0.04000 15.38 6 4 5 15 m_ES_Vnonlocal_W 0.03600 13.85 8 5 6 11 betar_dot_Psi 0.02500 9.62 10 6 7 8 m_XC_cal_potential 0.02200 8.46 2 7 8 16 evolve_WFs_in_subspace 0.01600 6.15 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.23 6 9 10 22 m_CD_softpart 0.00800 3.08 1 10 Total cputime of ( 4822 )-th iteration 0.26000 / 1045.753 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4823 121 2 2 ---- TOTAL ENERGY FOR 4823 -TH ITER= -78.605223792522 edel = -0.244604D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.027297997144 HA= 286.603712231696 XC= -23.842836546824 LO= -599.826380852471 NL= 17.366347278007 EW= 211.066636099926 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4824 121 2 3 ---- TOTAL ENERGY FOR 4824 -TH ITER= -78.605223922089 edel = -0.129567D-06 : SOLVER = SUBMAT + RMM3 KI= 30.027351628781 HA= 286.606575413522 XC= -23.842861246519 LO= -599.829312023200 NL= 17.366386205400 EW= 211.066636099926 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 8 Subroutines ( 4824) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03500 21.74 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02600 16.15 36 2 3 8 m_XC_cal_potential 0.02400 14.91 2 3 4 11 betar_dot_Psi 0.02300 14.29 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.32 2 5 6 10 modified_gram_schmidt 0.01400 8.70 2 6 7 22 m_CD_softpart 0.00800 4.97 1 7 8 12 energy_eigen_values 0.00500 3.11 2 8 Total cputime of ( 4824 )-th iteration 0.16100 / 1046.176 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4825 121 2 4 ---- TOTAL ENERGY FOR 4825 -TH ITER= -78.605224019172 edel = -0.970833D-07 : SOLVER = SUBMAT + RMM3 KI= 30.027389790629 HA= 286.609442622055 XC= -23.842874763774 LO= -599.832220492581 NL= 17.366402724573 EW= 211.066636099926 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4826 121 2 5 ---- TOTAL ENERGY FOR 4826 -TH ITER= -78.605224087098 edel = -0.679255D-07 : SOLVER = SUBMAT + RMM3 KI= 30.027461554425 HA= 286.615161255185 XC= -23.842902591801 LO= -599.838026882478 NL= 17.366446477645 EW= 211.066636099926 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4827 121 2 6 ---- TOTAL ENERGY FOR 4827 -TH ITER= -78.605224089693 edel = -0.259517D-08 : SOLVER = SUBMAT + RMM3 KI= 30.027456461902 HA= 286.615086755384 XC= -23.842899453663 LO= -599.837951491160 NL= 17.366447537918 EW= 211.066636099926 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4828 121 2 7 ---- TOTAL ENERGY FOR 4828 -TH ITER= -78.605224090050 edel = -0.356948D-09 : SOLVER = SUBMAT + RMM3 KI= 30.027458358550 HA= 286.615232708712 XC= -23.842899687599 LO= -599.838104106155 NL= 17.366452536517 EW= 211.066636099926 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.3569D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.969265846813D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 4828 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 2 8.416325 5.408403 10.619702 0.000171 0.000000 0.000954 0.000969 !forc 2 12 5.769818 1.802801 35.314663 -0.000171 0.000000 -0.000954 0.000969 !forc 3 4 10.479918 1.802801 9.124497 -0.000076 0.000000 0.000826 0.000830 !forc 4 14 3.706225 5.408403 36.809868 0.000076 0.000000 -0.000826 0.000830 !forc 5 1 4.299993 5.408403 12.041655 0.000135 0.000000 0.000688 0.000702 !forc 6 11 9.886149 1.802801 33.892710 -0.000135 0.000000 -0.000688 0.000702 !forc 7 13 10.370521 5.408403 36.629604 0.000088 0.000000 -0.000661 0.000667 !forc 8 3 3.815622 1.802801 9.304761 -0.000088 0.000000 0.000661 0.000667 !forc 9 5 0.070567 1.802801 6.848430 -0.000199 0.000000 0.000573 0.000607 !forc 10 15 -0.130486 5.408403 39.103776 0.000199 0.000000 -0.000573 0.000607 STRESS TENSOR KI 0.0042139300 0.0000000000 0.0000088745 0.0000000000 0.0042241713 -0.0000000000 0.0000088745 -0.0000000000 0.0042834570 STRESS TENSOR G1 -0.0004183325 -0.0000000000 -0.0000044595 -0.0000000000 -0.0004166406 0.0000000000 -0.0000044595 0.0000000000 -0.0004284027 STRESS TENSOR G2 0.0002964139 0.0000000000 0.0000029583 0.0000000000 0.0002963178 -0.0000000000 0.0000029583 -0.0000000000 0.0003024977 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014254254 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014254254 0.0000000000 -0.0000000000 0.0000000000 -0.0014254254 STRESS TENSOR XC -0.0015473440 -0.0000000000 -0.0000015012 -0.0000000000 -0.0015457482 0.0000000000 -0.0000015012 0.0000000000 -0.0015513304 STRESS TENSOR LO -0.1226583105 -0.0000000000 0.0010014866 -0.0000000000 -0.1245715136 0.0000000000 0.0010014866 0.0000000000 0.1182694452 STRESS TENSOR HA 0.0592093322 0.0000000000 -0.0003212063 0.0000000000 0.0600095501 -0.0000000000 -0.0003212063 -0.0000000000 -0.0585046259 STRESS TENSOR NL 0.0051594469 0.0000000000 -0.0000518501 0.0000000000 0.0051622507 -0.0000000000 -0.0000518501 -0.0000000000 0.0051288046 STRESS TENSOR EW 0.0556220302 0.0000000000 -0.0006357704 0.0000000000 0.0567167694 -0.0000000000 -0.0006357704 -0.0000000000 -0.0676281136 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000009152 -0.0000000000 0.0000000330 -0.0000000000 -0.0000045202 0.0000000000 0.0000000330 0.0000000000 -0.0000023631 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000009152 -0.0000000000 0.0000000330 -0.0000000000 -0.0000045202 0.0000000000 0.0000000330 0.0000000000 -0.0000023631 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.29999338 5.40840326 12.04165492 0.3029400 0.7500000 0.2621650 !ion 2 8.41632470 5.40840326 10.61970216 0.5917556 0.7500000 0.2313330 !ion 3 3.81562176 1.80280109 9.30476086 0.2686891 0.2500000 0.2025921 !ion 4 10.47991779 1.80280109 9.12449698 0.7364725 0.2500000 0.1988509 !ion 5 0.07056701 1.80280109 6.84842962 0.0055803 0.2500000 0.1490359 !ion 6 6.99485721 1.80280109 6.17874858 0.4915692 0.2500000 0.1346512 !ion 7 0.00466515 5.40840326 4.20268824 0.0007121 0.7500000 0.0914581 !ion 8 7.13703190 5.40840326 3.60698715 0.5013138 0.7500000 0.0786890 !ion 9 3.37625087 5.40840326 1.29052143 0.2371139 0.7500000 0.0281761 !ion 10 10.88584253 5.40840326 1.28343843 0.7642487 0.7500000 0.0282266 !ion 11 9.88614905 1.80280109 33.89271026 0.6970600 0.2500000 0.7378350 !ion 12 5.76981773 1.80280109 35.31466302 0.4082444 0.2500000 0.7686670 !ion 13 10.37052067 5.40840326 36.62960431 0.7313109 0.7500000 0.7974079 !ion 14 3.70622463 5.40840326 36.80986819 0.2635275 0.7500000 0.8011491 !ion 15 -0.13048560 5.40840326 39.10377605 -0.0055803 0.7500000 0.8509641 !ion 16 7.19128522 5.40840326 39.75561660 0.5084308 0.7500000 0.8653488 !ion 17 -0.06458374 1.80280109 41.74951743 -0.0007121 0.2500000 0.9085419 !ion 18 7.04911053 1.80280109 42.32737802 0.4986862 0.2500000 0.9213110 !ion 19 10.80989155 1.80280109 44.64384375 0.7628861 0.2500000 0.9718239 !ion 20 3.30029990 1.80280109 44.65092675 0.2357513 0.2500000 0.9717734 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05280017 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.005442 0.016157 0.023234 0.070583 0.082041 0.098418 ik = 2 0.029302 0.042132 0.048716 0.097976 0.099282 0.129220 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 10 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.03400 8 2 3 13 m_ES_WF_in_Rspace(1) 0.03000 36 3 4 11 betar_dot_Psi 0.02600 10 4 5 26 m_Force_term_drv_of_flmt 0.01700 1 5 6 16 evolve_WFs_in_subspace 0.01500 2 6 7 10 modified_gram_schmidt 0.01300 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00400 2 9 10 23 m_CD_hardpart 0.00100 1 10 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.302940 0.750000 0.262165 4.3000 5.4084 12.0417 1 1 1 !** 2 0.591756 0.750000 0.231333 8.4163 5.4084 10.6197 1 1 1 !** 3 0.268689 0.250000 0.202592 3.8156 1.8028 9.3048 1 1 1 !** 4 0.736473 0.250000 0.198851 10.4799 1.8028 9.1245 1 1 1 !** 5 0.005580 0.250000 0.149036 0.0706 1.8028 6.8484 1 1 1 !** 6 0.491569 0.250000 0.134651 6.9949 1.8028 6.1787 1 1 1 !** 7 0.000712 0.750000 0.091458 0.0047 5.4084 4.2027 1 1 1 !** 8 0.501314 0.750000 0.078689 7.1370 5.4084 3.6070 1 1 1 !** 9 0.237114 0.750000 0.028176 3.3763 5.4084 1.2905 1 1 1 !** 10 0.764249 0.750000 0.028227 10.8858 5.4084 1.2834 1 1 1 !** 11 0.697060 0.250000 0.737835 9.8861 1.8028 33.8927 1 1 1 !** 12 0.408244 0.250000 0.768667 5.7698 1.8028 35.3147 1 1 1 !** 13 0.731311 0.750000 0.797408 10.3705 5.4084 36.6296 1 1 1 !** 14 0.263527 0.750000 0.801149 3.7062 5.4084 36.8099 1 1 1 !** 15 -0.005580 0.750000 0.850964 -0.1305 5.4084 39.1038 1 1 1 !** 16 0.508431 0.750000 0.865349 7.1913 5.4084 39.7556 1 1 1 !** 17 -0.000712 0.250000 0.908542 -0.0646 1.8028 41.7495 1 1 1 !** 18 0.498686 0.250000 0.921311 7.0491 1.8028 42.3274 1 1 1 !** 19 0.762886 0.250000 0.971824 10.8099 1.8028 44.6438 1 1 1 !** 20 0.235751 0.250000 0.971773 3.3003 1.8028 44.6509 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2460610109 -0.0000000000 -0.0178404846 b_vector 0.0000000000 7.2112043466 -0.0000000000 c_vector -0.0599185843 0.0000000000 45.9522056623 -- stress tensor obtained from iteration_unit_cell 121 -- -0.0000009152 -0.0000000000 0.0000000330 -0.0000000000 -0.0000045202 0.0000000000 0.0000000330 0.0000000000 -0.0000023631 -- current cps and pos -- 4.2999933805 5.4084032599 12.0416549177 0.3029400149 0.7500000000 0.2621649895 8.4163246969 5.4084032599 10.6197021561 0.5917555620 0.7500000000 0.2313329515 3.8156217570 1.8028010866 9.3047608639 0.2686890634 0.2500000000 0.2025921122 10.4799177925 1.8028010866 9.1244969831 0.7364725342 0.2500000000 0.1988508686 0.0705670150 1.8028010866 6.8484296153 0.0055802819 0.2500000000 0.1490359183 6.9948572115 1.8028010866 6.1787485773 0.4915692354 0.2500000000 0.1346511734 0.0046651522 5.4084032599 4.2026882361 0.0007121401 0.7500000000 0.0914580896 7.1370319009 5.4084032599 3.6069871543 0.5013137895 0.7500000000 0.0786889505 3.3762508745 5.4084032599 1.2905214323 0.2371139040 0.7500000000 0.0281760503 10.8858425257 5.4084032599 1.2834384279 0.7642487150 0.7500000000 0.0282265666 9.8861490461 1.8028010866 33.8927102600 0.6970599851 0.2500000000 0.7378350105 5.7698177297 1.8028010866 35.3146630216 0.4082444380 0.2500000000 0.7686670485 10.3705206696 5.4084032599 36.6296043138 0.7313109366 0.7500000000 0.7974078878 3.7062246341 5.4084032599 36.8098681946 0.2635274658 0.7500000000 0.8011491314 -0.1304855992 5.4084032599 39.1037760470 -0.0055802819 0.7500000000 0.8509640817 7.1912852151 5.4084032599 39.7556166004 0.5084307646 0.7500000000 0.8653488266 -0.0645837365 1.8028010866 41.7495174262 -0.0007121401 0.2500000000 0.9085419104 7.0491105257 1.8028010866 42.3273780234 0.4986862105 0.2500000000 0.9213110495 10.8098915521 1.8028010866 44.6438437454 0.7628860960 0.2500000000 0.9718239497 3.3002999009 1.8028010866 44.6509267498 0.2357512850 0.2500000000 0.9717734334 -- max. stress : 0.0000045202 -- -- force acting on the unit cell -- a_vector -0.0000130380 0.0000000000 0.0000005124 b_vector -0.0000000000 -0.0000325959 0.0000000000 c_vector 0.0000015715 -0.0000000000 -0.0001085898 !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0008668237 -0.0000000000 -0.0004664169 b_vector 0.0000000000 0.0013632627 -0.0000000000 c_vector -0.0015016923 -0.0000000000 -0.0099583095 max: 0.0099583095 -- new lattice -- a_vector 14.2451941872 -0.0000000000 -0.0183069014 b_vector 0.0000000000 7.2125676092 -0.0000000000 c_vector -0.0614202766 0.0000000000 45.9422473528 -- new cps and pos -- 4.2993370938 5.4094257069 12.0389029012 0.3029400149 0.7500000000 0.2621649895 8.4154643583 5.4094257069 10.6171224662 0.5917555620 0.7500000000 0.2313329515 3.8150846199 1.8031419023 9.3026180678 0.2686890634 0.2500000000 0.2025921122 10.4789807879 1.8031419023 9.1221732614 0.7364725342 0.2500000000 0.1988508686 0.0703383718 1.8031419023 6.8469428667 0.0055802819 0.2500000000 0.1490359183 6.9942289030 1.8031419023 6.1771784030 0.4915692354 0.2500000000 0.1346511734 0.0045271930 5.4094257069 4.2017771360 0.0007121401 0.7500000000 0.0914580896 7.1364791837 5.4094257069 3.6059697241 0.5013137895 0.7500000000 0.0786889505 3.3760030268 5.4094257069 1.2901302525 0.2371139040 0.7500000000 0.0281760503 10.8851376692 5.4094257069 1.2828008805 0.7642487150 0.7500000000 0.0282265666 9.8844368168 1.8031419023 33.8850375501 0.6970599851 0.2500000000 0.7378350105 5.7683095523 1.8031419023 35.3068179851 0.4082444380 0.2500000000 0.7686670485 10.3686892907 5.4094257069 36.6213223835 0.7313109366 0.7500000000 0.7974078878 3.7047931227 5.4094257069 36.8017671899 0.2635274658 0.7500000000 0.8011491314 -0.1317586483 5.4094257069 39.0953044860 -0.0055802819 0.7500000000 0.8509640817 7.1895450076 5.4094257069 39.7467620483 0.5084307646 0.7500000000 0.8653488266 -0.0659474696 1.8031419023 41.7404702168 -0.0007121401 0.2500000000 0.9085419104 7.0472947269 1.8031419023 42.3179707272 0.4986862105 0.2500000000 0.9213110495 10.8077708838 1.8031419023 44.6338101988 0.7628860960 0.2500000000 0.9718239497 3.2986362414 1.8031419023 44.6411395708 0.2357512850 0.2500000000 0.9717734334 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4411 0.0000 0.0002 14.2452 0.0000 -0.0614 0.0000 0.8711 0.0000 -0.0000 7.2126 0.0000 0.0006 -0.0000 0.1368 -0.0183 -0.0000 45.9422 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.24521 a2= 7.21257 a3= 45.94229 a.u. a = 90.00000 b = 90.15023 g = 90.00000 deg. axis angle 19.11079 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4411 0.0000 0.0002 14.2452 0.0000 -0.0614 0.0000 0.8711 0.0000 -0.0000 7.2126 0.0000 0.0006 -0.0000 0.1368 -0.0183 -0.0000 45.9422 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.299337094 5.409425707 12.038902901 0.000000000 2 8.415464358 5.409425707 10.617122466 0.000000000 3 3.815084620 1.803141902 9.302618068 0.000000000 4 10.478980788 1.803141902 9.122173261 0.000000000 5 0.070338372 1.803141902 6.846942867 0.000000000 6 6.994228903 1.803141902 6.177178403 0.000000000 7 0.004527193 5.409425707 4.201777136 0.000000000 8 7.136479184 5.409425707 3.605969724 0.000000000 9 3.376003027 5.409425707 1.290130253 0.000000000 10 10.885137669 5.409425707 1.282800881 0.000000000 11 9.884436817 1.803141902 33.885037550 0.000000000 12 5.768309552 1.803141902 35.306817985 0.000000000 13 10.368689291 5.409425707 36.621322384 0.000000000 14 3.704793123 5.409425707 36.801767190 0.000000000 15 -0.131758648 5.409425707 39.095304486 0.000000000 16 7.189545008 5.409425707 39.746762048 0.000000000 17 -0.065947470 1.803141902 41.740470217 0.000000000 18 7.047294727 1.803141902 42.317970727 0.000000000 19 10.807770884 1.803141902 44.633810199 0.000000000 20 3.298636241 1.803141902 44.641139571 0.000000000 === Symmetrized internal coordinates === 1 0.302940015 0.750000000 0.262164989 2 0.591755562 0.750000000 0.231332951 3 0.268689063 0.250000000 0.202592112 4 0.736472534 0.250000000 0.198850869 5 0.005580282 0.250000000 0.149035918 6 0.491569235 0.250000000 0.134651173 7 0.000712140 0.750000000 0.091458090 8 0.501313790 0.750000000 0.078688950 9 0.237113904 0.750000000 0.028176050 10 0.764248715 0.750000000 0.028226567 11 0.697059985 0.250000000 0.737835011 12 0.408244438 0.250000000 0.768667049 13 0.731310937 0.750000000 0.797407888 14 0.263527466 0.750000000 0.801149131 15 -0.005580282 0.750000000 0.850964082 16 0.508430765 0.750000000 0.865348827 17 -0.000712140 0.250000000 0.908541910 18 0.498686210 0.250000000 0.921311050 19 0.762886096 0.250000000 0.971823950 20 0.235751285 0.250000000 0.971773433 === Lattice parameters === a ,b ,c = 14.24520595 7.21256761 45.94228841 Bohr alpha,beta,gamma = 90.00000000 90.15023117 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 3.6063 0.0000 1.0000 0.0000 0.5000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 -0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 3.6063 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 59 KNXP,KNYP,KNZP = 19 10 59 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 59 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5109 40803 40803 !pwBS kgp_reduced = 40803 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40803 !kgp = 40803 !kgp_reduced = 40803 !|| ista_kngp, iend_kngp = 1, 2041, mp_kngp = 2041, kngp = 40803 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 795 n_rGpv = 19 10 59 mmdim = 38 20 118 !pwBS: g_list size = 38 20 118 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 136205632 125288576 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 139485440 139485568 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3267 0.0682 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1089 0.0682 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5130 5130 6363 !# JJT(=sum(iba)) = 10206 MEAN GRV = 3.99995515 !# pwbs kg_gamma = 0 ! iba( 1) = 5076, nbase( 5076, 1) = 6363 ! iba( 2) = 5130, nbase( 5130, 2) = 5771 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2041, mp_kgpm = 2041, kgpm = 40803 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5076 <> !|| ik = 2 iba( 2) = 5130 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002022739789 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2022739789D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40803 newldg = 13551 Ewald sum = 0.210962625559D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 14 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.89000 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 13 m_ES_WF_in_Rspace(1) 0.03500 42 3 4 15 m_ES_Vnonlocal_W 0.03400 8 4 5 11 betar_dot_Psi 0.03000 12 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01700 1 7 8 10 modified_gram_schmidt 0.01600 4 8 9 16 evolve_WFs_in_subspace 0.01500 2 9 10 4 m_PP_local_part 0.01400 1 10 11 12 energy_eigen_values 0.00900 4 11 12 22 m_CD_softpart 0.00700 1 12 13 23 m_CD_hardpart 0.00100 1 13 14 7 m_CD_initial_CD_by_Gauss_func_kt 0.00100 1 14 <> ---- iteration(total, unitcell, ionic, elelctronic) = 4829 122 1 1 ---- TOTAL ENERGY FOR 4829 -TH ITER= -47.959061203454 edel = 0.306462D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.554640309336 HA= 216.688152700092 XC= -21.897381135291 LO= -522.867147557248 NL= 17.600048920325 EW= 210.962625559331 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1318, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 4829) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06100 23.46 6 1 2 17 decide_correction_vector 0.05700 21.92 6 2 3 13 m_ES_WF_in_Rspace(1) 0.03800 14.62 54 3 4 20 prepare_Hloc_phi 0.03800 14.62 6 4 5 15 m_ES_Vnonlocal_W 0.03500 13.46 8 5 6 11 betar_dot_Psi 0.02400 9.23 10 6 7 8 m_XC_cal_potential 0.02400 9.23 2 7 8 16 evolve_WFs_in_subspace 0.01600 6.15 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.62 6 9 10 22 m_CD_softpart 0.00700 2.69 1 10 Total cputime of ( 4829 )-th iteration 0.26000 / 1048.172 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4830 122 1 2 ---- TOTAL ENERGY FOR 4830 -TH ITER= -75.866029132411 edel = -0.279070D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.731582192876 HA= 307.323400987863 XC= -24.242842710527 LO= -623.307665937868 NL= 20.666870775914 EW= 210.962625559331 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 202, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4831 122 1 3 ---- TOTAL ENERGY FOR 4831 -TH ITER= -77.688375291348 edel = -0.182235D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.610390172849 HA= 305.215038754167 XC= -24.358196786765 LO= -620.768965726109 NL= 19.650732735179 EW= 210.962625559331 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4832 122 1 4 ---- TOTAL ENERGY FOR 4832 -TH ITER= -78.168426171487 edel = -0.480051D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.178772015563 HA= 301.369479022611 XC= -24.259995316346 LO= -616.336882948682 NL= 18.917575496036 EW= 210.962625559331 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4833 122 1 5 ---- TOTAL ENERGY FOR 4833 -TH ITER= -78.436117781109 edel = -0.267692D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.301234465261 HA= 296.708559507028 XC= -23.948458305809 LO= -610.085719536715 NL= 17.625640529795 EW= 210.962625559331 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4834 122 1 6 ---- TOTAL ENERGY FOR 4834 -TH ITER= -78.476239465343 edel = -0.401217D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.301814518516 HA= 295.703759261432 XC= -23.947046976672 LO= -609.085337886446 NL= 17.587946058494 EW= 210.962625559331 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4835 122 1 7 ---- TOTAL ENERGY FOR 4835 -TH ITER= -78.519485602057 edel = -0.432461D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.304178543357 HA= 294.081523859878 XC= -23.949412243632 LO= -607.421622034086 NL= 17.503220713095 EW= 210.962625559331 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4836 122 1 8 ---- TOTAL ENERGY FOR 4836 -TH ITER= -78.528789057360 edel = -0.930346D-02 : SOLVER = SUBMAT + PKOSUGI KI= 30.286040840889 HA= 293.679226955405 XC= -23.942355423873 LO= -606.994208388764 NL= 17.479881399652 EW= 210.962625559331 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4837 122 1 9 ---- TOTAL ENERGY FOR 4837 -TH ITER= -78.551176420953 edel = -0.223874D-01 : SOLVER = SUBMAT + RMM3 KI= 30.214560369835 HA= 292.534865586689 XC= -23.913763656401 LO= -605.802577995802 NL= 17.453113715395 EW= 210.962625559331 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1260, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 4837) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03500 21.88 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02800 17.50 36 2 3 8 m_XC_cal_potential 0.02400 15.00 2 3 4 11 betar_dot_Psi 0.02200 13.75 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.38 2 5 6 10 modified_gram_schmidt 0.01300 8.12 2 6 7 22 m_CD_softpart 0.00700 4.38 1 7 8 12 energy_eigen_values 0.00500 3.12 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 4837 )-th iteration 0.16000 / 1050.144 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4838 122 1 10 ---- TOTAL ENERGY FOR 4838 -TH ITER= -78.573347941612 edel = -0.221715D-01 : SOLVER = SUBMAT + RMM3 KI= 30.132417476423 HA= 290.760741188674 XC= -23.882674452747 LO= -603.952078950811 NL= 17.405621237518 EW= 210.962625559331 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2690, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4839 122 1 11 ---- TOTAL ENERGY FOR 4839 -TH ITER= -78.597879720305 edel = -0.245318D-01 : SOLVER = SUBMAT + RMM3 KI= 30.099270582775 HA= 288.553507900868 XC= -23.871799741637 LO= -601.734933533758 NL= 17.393449512115 EW= 210.962625559331 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3889, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4840 122 1 12 ---- TOTAL ENERGY FOR 4840 -TH ITER= -78.603031727762 edel = -0.515201D-02 : SOLVER = SUBMAT + RMM3 KI= 30.075948639997 HA= 286.929613762615 XC= -23.863161892134 LO= -600.095188845806 NL= 17.387131048236 EW= 210.962625559331 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2889, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4841 122 1 13 ---- TOTAL ENERGY FOR 4841 -TH ITER= -78.602820363496 edel = 0.211364D-03 : SOLVER = SUBMAT + RMM3 KI= 30.090383346728 HA= 287.503599399791 XC= -23.866950914867 LO= -600.696224593555 NL= 17.403746839077 EW= 210.962625559331 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3528, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4842 122 1 14 ---- TOTAL ENERGY FOR 4842 -TH ITER= -78.602996529525 edel = -0.176166D-03 : SOLVER = SUBMAT + RMM3 KI= 30.077074223260 HA= 287.236444299259 XC= -23.861212782597 LO= -600.409081326521 NL= 17.391153497742 EW= 210.962625559331 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2569, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4843 122 1 15 ---- TOTAL ENERGY FOR 4843 -TH ITER= -78.604777381399 edel = -0.178085D-02 : SOLVER = SUBMAT + RMM3 KI= 30.057941820778 HA= 286.837749533201 XC= -23.854548700599 LO= -599.992988783872 NL= 17.384443189762 EW= 210.962625559331 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2549, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4844 122 1 16 ---- TOTAL ENERGY FOR 4844 -TH ITER= -78.604837673703 edel = -0.602923D-04 : SOLVER = SUBMAT + RMM3 KI= 30.040081084294 HA= 286.807514053323 XC= -23.847127904428 LO= -599.940932722814 NL= 17.373002256591 EW= 210.962625559331 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 832, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4845 122 1 17 ---- TOTAL ENERGY FOR 4845 -TH ITER= -78.605063251011 edel = -0.225577D-03 : SOLVER = SUBMAT + RMM3 KI= 30.033431318708 HA= 286.691198369515 XC= -23.845154042715 LO= -599.816226398397 NL= 17.369061942547 EW= 210.962625559331 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4846 122 1 18 ---- TOTAL ENERGY FOR 4846 -TH ITER= -78.605173054667 edel = -0.109804D-03 : SOLVER = SUBMAT + RMM3 KI= 30.028545680674 HA= 286.566204060561 XC= -23.843362554447 LO= -599.684271692432 NL= 17.365085891646 EW= 210.962625559331 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4847 122 1 19 ---- TOTAL ENERGY FOR 4847 -TH ITER= -78.605177092704 edel = -0.403804D-05 : SOLVER = SUBMAT + RMM3 KI= 30.030880241142 HA= 286.647139823165 XC= -23.844273186955 LO= -599.768914982478 NL= 17.367365453091 EW= 210.962625559331 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4848 122 1 20 ---- TOTAL ENERGY FOR 4848 -TH ITER= -78.605206386877 edel = -0.292942D-04 : SOLVER = SUBMAT + RMM3 KI= 30.029045676877 HA= 286.562829647898 XC= -23.843539173555 LO= -599.682775977868 NL= 17.366607880439 EW= 210.962625559331 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4849 122 1 21 ---- TOTAL ENERGY FOR 4849 -TH ITER= -78.605213483105 edel = -0.709623D-05 : SOLVER = SUBMAT + RMM3 KI= 30.028933741268 HA= 286.524284780965 XC= -23.843496557361 LO= -599.644455639814 NL= 17.366894632505 EW= 210.962625559331 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4850 122 1 22 ---- TOTAL ENERGY FOR 4850 -TH ITER= -78.605214234216 edel = -0.751111D-06 : SOLVER = SUBMAT + RMM3 KI= 30.028286830793 HA= 286.497955462793 XC= -23.843235014929 LO= -599.617383467044 NL= 17.366536394839 EW= 210.962625559331 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4851 122 1 23 ---- TOTAL ENERGY FOR 4851 -TH ITER= -78.605214970407 edel = -0.736191D-06 : SOLVER = SUBMAT + RMM3 KI= 30.028329178487 HA= 286.501778088613 XC= -23.843256529932 LO= -599.621290659111 NL= 17.366599392205 EW= 210.962625559331 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4852 122 1 24 ---- TOTAL ENERGY FOR 4852 -TH ITER= -78.605215263429 edel = -0.293022D-06 : SOLVER = SUBMAT + RMM3 KI= 30.028314413253 HA= 286.501892469249 XC= -23.843240970065 LO= -599.621427373597 NL= 17.366620638399 EW= 210.962625559331 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4853 122 1 25 ---- TOTAL ENERGY FOR 4853 -TH ITER= -78.605215593513 edel = -0.330084D-06 : SOLVER = SUBMAT + RMM3 KI= 30.028395921335 HA= 286.508069895086 XC= -23.843275046455 LO= -599.627694014568 NL= 17.366662091758 EW= 210.962625559331 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 4853) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03400 20.00 8 1 2 8 m_XC_cal_potential 0.03300 19.41 2 2 3 13 m_ES_WF_in_Rspace(1) 0.02500 14.71 36 3 4 11 betar_dot_Psi 0.02400 14.12 10 4 5 16 evolve_WFs_in_subspace 0.01500 8.82 2 5 6 10 modified_gram_schmidt 0.01300 7.65 2 6 7 22 m_CD_softpart 0.00700 4.12 1 7 8 12 energy_eigen_values 0.00500 2.94 2 8 9 25 m_CD_mix_pulay 0.00200 1.18 1 9 10 23 m_CD_hardpart 0.00100 0.59 1 10 Total cputime of ( 4853 )-th iteration 0.17000 / 1052.718 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4854 122 1 26 ---- TOTAL ENERGY FOR 4854 -TH ITER= -78.605215703531 edel = -0.110018D-06 : SOLVER = SUBMAT + RMM3 KI= 30.028399815773 HA= 286.513859622034 XC= -23.843272774484 LO= -599.633473509088 NL= 17.366645582902 EW= 210.962625559331 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 4854) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03200 19.75 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02900 17.90 36 2 3 11 betar_dot_Psi 0.02500 15.43 10 3 4 8 m_XC_cal_potential 0.02400 14.81 2 4 5 16 evolve_WFs_in_subspace 0.01700 10.49 2 5 6 10 modified_gram_schmidt 0.01300 8.02 2 6 7 22 m_CD_softpart 0.00700 4.32 1 7 8 12 energy_eigen_values 0.00500 3.09 2 8 9 25 m_CD_mix_pulay 0.00200 1.23 1 9 Total cputime of ( 4854 )-th iteration 0.16200 / 1052.880 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4855 122 1 27 ---- TOTAL ENERGY FOR 4855 -TH ITER= -78.605215741725 edel = -0.381936D-07 : SOLVER = SUBMAT + RMM3 KI= 30.028359277239 HA= 286.514337228042 XC= -23.843256671913 LO= -599.633909456136 NL= 17.366628321712 EW= 210.962625559331 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4856 122 1 28 ---- TOTAL ENERGY FOR 4856 -TH ITER= -78.605215756237 edel = -0.145125D-07 : SOLVER = SUBMAT + RMM3 KI= 30.028339336543 HA= 286.513237277232 XC= -23.843248136751 LO= -599.632792500136 NL= 17.366622707543 EW= 210.962625559331 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4857 122 1 29 ---- TOTAL ENERGY FOR 4857 -TH ITER= -78.605215775778 edel = -0.195403D-07 : SOLVER = SUBMAT + RMM3 KI= 30.028324704805 HA= 286.512353869993 XC= -23.843242000713 LO= -599.631897105424 NL= 17.366619196230 EW= 210.962625559331 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4858 122 1 30 ---- TOTAL ENERGY FOR 4858 -TH ITER= -78.605215787707 edel = -0.119290D-07 : SOLVER = SUBMAT + RMM3 KI= 30.028316449662 HA= 286.512117516805 XC= -23.843238290143 LO= -599.631651331641 NL= 17.366614308279 EW= 210.962625559331 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4859 122 1 31 ---- TOTAL ENERGY FOR 4859 -TH ITER= -78.605215791528 edel = -0.382167D-08 : SOLVER = SUBMAT + RMM3 KI= 30.028320077949 HA= 286.512212889271 XC= -23.843239522563 LO= -599.631750025741 NL= 17.366615230225 EW= 210.962625559331 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4860 122 1 32 ---- TOTAL ENERGY FOR 4860 -TH ITER= -78.605215792952 edel = -0.142424D-08 : SOLVER = SUBMAT + RMM3 KI= 30.028315814731 HA= 286.512028059992 XC= -23.843237605738 LO= -599.631559079008 NL= 17.366611457739 EW= 210.962625559331 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1424D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.984657735484D-03 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 4860 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 2 8.415464 5.409426 10.617122 0.000214 0.000000 0.000961 0.000985 !forc 2 12 5.768310 1.803142 35.306818 -0.000214 0.000000 -0.000961 0.000985 !forc 3 4 10.478981 1.803142 9.122173 -0.000091 0.000000 0.000886 0.000890 !forc 4 14 3.704793 5.409426 36.801767 0.000091 0.000000 -0.000886 0.000890 !forc 5 13 10.368689 5.409426 36.621322 0.000092 0.000000 -0.000712 0.000718 !forc 6 3 3.815085 1.803142 9.302618 -0.000092 0.000000 0.000712 0.000718 !forc 7 11 9.884437 1.803142 33.885038 -0.000134 0.000000 -0.000700 0.000712 !forc 8 1 4.299337 5.409426 12.038903 0.000134 0.000000 0.000700 0.000712 !forc 9 5 0.070338 1.803142 6.846943 -0.000215 0.000000 0.000543 0.000584 !forc 10 15 -0.131759 5.409426 39.095304 0.000215 0.000000 -0.000543 0.000584 STRESS TENSOR KI 0.0042145065 0.0000000000 0.0000089701 0.0000000000 0.0042242110 0.0000000000 0.0000089701 0.0000000000 0.0042843319 STRESS TENSOR G1 -0.0004183588 -0.0000000000 -0.0000044583 -0.0000000000 -0.0004166718 -0.0000000000 -0.0000044583 -0.0000000000 -0.0004284640 STRESS TENSOR G2 0.0002964309 0.0000000000 0.0000029572 0.0000000000 0.0002963397 0.0000000000 0.0000029572 0.0000000000 0.0003025395 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014255728 -0.0000000000 0.0000000000 -0.0000000000 -0.0014255728 -0.0000000000 0.0000000000 -0.0000000000 -0.0014255728 STRESS TENSOR XC -0.0015475007 -0.0000000000 -0.0000015011 -0.0000000000 -0.0015459049 -0.0000000000 -0.0000015011 -0.0000000000 -0.0015514973 STRESS TENSOR LO -0.1226283917 -0.0000000000 0.0010086574 -0.0000000000 -0.1245377858 -0.0000000000 0.0010086574 -0.0000000000 0.1182380794 STRESS TENSOR HA 0.0591933659 0.0000000000 -0.0003248887 0.0000000000 0.0599927398 0.0000000000 -0.0003248887 0.0000000000 -0.0584883449 STRESS TENSOR NL 0.0051602388 0.0000000000 -0.0000517488 0.0000000000 0.0051625735 0.0000000000 -0.0000517488 0.0000000000 0.0051292827 STRESS TENSOR EW 0.0556072437 0.0000000000 -0.0006393222 0.0000000000 0.0566991316 0.0000000000 -0.0006393222 0.0000000000 -0.0676137608 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000005376 -0.0000000000 0.0000001668 -0.0000000000 -0.0000050348 -0.0000000000 0.0000001668 -0.0000000000 -0.0000019090 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000005376 -0.0000000000 0.0000001668 -0.0000000000 -0.0000050348 -0.0000000000 0.0000001668 -0.0000000000 -0.0000019090 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.29933709 5.40942571 12.03890290 0.3029400 0.7500000 0.2621650 !ion 2 8.41546436 5.40942571 10.61712247 0.5917556 0.7500000 0.2313330 !ion 3 3.81508462 1.80314190 9.30261807 0.2686891 0.2500000 0.2025921 !ion 4 10.47898079 1.80314190 9.12217326 0.7364725 0.2500000 0.1988509 !ion 5 0.07033837 1.80314190 6.84694287 0.0055803 0.2500000 0.1490359 !ion 6 6.99422890 1.80314190 6.17717840 0.4915692 0.2500000 0.1346512 !ion 7 0.00452719 5.40942571 4.20177714 0.0007121 0.7500000 0.0914581 !ion 8 7.13647918 5.40942571 3.60596972 0.5013138 0.7500000 0.0786890 !ion 9 3.37600303 5.40942571 1.29013025 0.2371139 0.7500000 0.0281761 !ion 10 10.88513767 5.40942571 1.28280088 0.7642487 0.7500000 0.0282266 !ion 11 9.88443682 1.80314190 33.88503755 0.6970600 0.2500000 0.7378350 !ion 12 5.76830955 1.80314190 35.30681799 0.4082444 0.2500000 0.7686670 !ion 13 10.36868929 5.40942571 36.62132238 0.7313109 0.7500000 0.7974079 !ion 14 3.70479312 5.40942571 36.80176719 0.2635275 0.7500000 0.8011491 !ion 15 -0.13175865 5.40942571 39.09530449 -0.0055803 0.7500000 0.8509641 !ion 16 7.18954501 5.40942571 39.74676205 0.5084308 0.7500000 0.8653488 !ion 17 -0.06594747 1.80314190 41.74047022 -0.0007121 0.2500000 0.9085419 !ion 18 7.04729473 1.80314190 42.31797073 0.4986862 0.2500000 0.9213110 !ion 19 10.80777088 1.80314190 44.63381020 0.7628861 0.2500000 0.9718239 !ion 20 3.29863624 1.80314190 44.64113957 0.2357513 0.2500000 0.9717734 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05477989 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.005459 0.016184 0.023272 0.070613 0.082085 0.098456 ik = 2 0.029329 0.042167 0.048748 0.097978 0.099272 0.129281 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 13 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.03200 8 2 3 13 m_ES_WF_in_Rspace(1) 0.03000 36 3 4 11 betar_dot_Psi 0.02400 10 4 5 16 evolve_WFs_in_subspace 0.01500 2 5 6 26 m_Force_term_drv_of_flmt 0.01500 1 6 7 10 modified_gram_schmidt 0.01300 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00500 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 23 m_CD_hardpart 0.00100 1 11 12 28 m_Force_term_Elocal_and_Epc 0.00100 1 12 13 30 m_CD_wd_chgq 0.00100 1 13 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.302940 0.750000 0.262165 4.2993 5.4094 12.0389 1 1 1 !** 2 0.591756 0.750000 0.231333 8.4155 5.4094 10.6171 1 1 1 !** 3 0.268689 0.250000 0.202592 3.8151 1.8031 9.3026 1 1 1 !** 4 0.736473 0.250000 0.198851 10.4790 1.8031 9.1222 1 1 1 !** 5 0.005580 0.250000 0.149036 0.0703 1.8031 6.8469 1 1 1 !** 6 0.491569 0.250000 0.134651 6.9942 1.8031 6.1772 1 1 1 !** 7 0.000712 0.750000 0.091458 0.0045 5.4094 4.2018 1 1 1 !** 8 0.501314 0.750000 0.078689 7.1365 5.4094 3.6060 1 1 1 !** 9 0.237114 0.750000 0.028176 3.3760 5.4094 1.2901 1 1 1 !** 10 0.764249 0.750000 0.028227 10.8851 5.4094 1.2828 1 1 1 !** 11 0.697060 0.250000 0.737835 9.8844 1.8031 33.8850 1 1 1 !** 12 0.408244 0.250000 0.768667 5.7683 1.8031 35.3068 1 1 1 !** 13 0.731311 0.750000 0.797408 10.3687 5.4094 36.6213 1 1 1 !** 14 0.263527 0.750000 0.801149 3.7048 5.4094 36.8018 1 1 1 !** 15 -0.005580 0.750000 0.850964 -0.1318 5.4094 39.0953 1 1 1 !** 16 0.508431 0.750000 0.865349 7.1895 5.4094 39.7468 1 1 1 !** 17 -0.000712 0.250000 0.908542 -0.0659 1.8031 41.7405 1 1 1 !** 18 0.498686 0.250000 0.921311 7.0473 1.8031 42.3180 1 1 1 !** 19 0.762886 0.250000 0.971824 10.8078 1.8031 44.6338 1 1 1 !** 20 0.235751 0.250000 0.971773 3.2986 1.8031 44.6411 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2451941872 -0.0000000000 -0.0183069014 b_vector 0.0000000000 7.2125676092 -0.0000000000 c_vector -0.0614202766 0.0000000000 45.9422473528 -- stress tensor obtained from iteration_unit_cell 122 -- -0.0000005376 -0.0000000000 0.0000001668 -0.0000000000 -0.0000050348 -0.0000000000 0.0000001668 -0.0000000000 -0.0000019090 -- current cps and pos -- 4.2993370938 5.4094257069 12.0389029012 0.3029400149 0.7500000000 0.2621649895 8.4154643583 5.4094257069 10.6171224662 0.5917555620 0.7500000000 0.2313329515 3.8150846199 1.8031419023 9.3026180678 0.2686890634 0.2500000000 0.2025921122 10.4789807879 1.8031419023 9.1221732614 0.7364725342 0.2500000000 0.1988508686 0.0703383718 1.8031419023 6.8469428667 0.0055802819 0.2500000000 0.1490359183 6.9942289030 1.8031419023 6.1771784030 0.4915692354 0.2500000000 0.1346511734 0.0045271930 5.4094257069 4.2017771360 0.0007121401 0.7500000000 0.0914580896 7.1364791837 5.4094257069 3.6059697241 0.5013137895 0.7500000000 0.0786889505 3.3760030268 5.4094257069 1.2901302525 0.2371139040 0.7500000000 0.0281760503 10.8851376692 5.4094257069 1.2828008805 0.7642487150 0.7500000000 0.0282265666 9.8844368168 1.8031419023 33.8850375501 0.6970599851 0.2500000000 0.7378350105 5.7683095523 1.8031419023 35.3068179851 0.4082444380 0.2500000000 0.7686670485 10.3686892907 5.4094257069 36.6213223835 0.7313109366 0.7500000000 0.7974078878 3.7047931227 5.4094257069 36.8017671899 0.2635274658 0.7500000000 0.8011491314 -0.1317586483 5.4094257069 39.0953044860 -0.0055802819 0.7500000000 0.8509640817 7.1895450076 5.4094257069 39.7467620483 0.5084307646 0.7500000000 0.8653488266 -0.0659474696 1.8031419023 41.7404702168 -0.0007121401 0.2500000000 0.9085419104 7.0472947269 1.8031419023 42.3179707272 0.4986862105 0.2500000000 0.9213110495 10.8077708838 1.8031419023 44.6338101988 0.7628860960 0.2500000000 0.9718239497 3.2986362414 1.8031419023 44.6411395708 0.2357512850 0.2500000000 0.9717734334 -- max. stress : 0.0000050348 -- -- force acting on the unit cell -- a_vector -0.0000076610 0.0000000000 0.0000024115 b_vector -0.0000000000 -0.0000363138 0.0000000000 c_vector 0.0000076975 -0.0000000000 -0.0000877131 !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0006784070 -0.0000000000 -0.0003589500 b_vector 0.0000000000 0.0010205241 -0.0000000000 c_vector -0.0011557458 -0.0000000000 -0.0078246838 max: 0.0078246838 -- new lattice -- a_vector 14.2445157802 -0.0000000000 -0.0186658514 b_vector 0.0000000000 7.2135881333 -0.0000000000 c_vector -0.0625760224 0.0000000000 45.9344226689 -- new cps and pos -- 4.2988285811 5.4101911000 12.0367428028 0.3029400149 0.7500000000 0.2621649895 8.4147955451 5.4101911000 10.6150999483 0.5917555620 0.7500000000 0.2313329515 3.8146681944 1.8033970333 9.3009364027 0.2686890634 0.2500000000 0.2025921122 10.4782513387 1.8033970333 9.1203529594 0.7364725342 0.2500000000 0.1988508686 0.0701623384 1.8033970333 6.8457747048 0.0055802819 0.2500000000 0.1490359183 6.9937397965 1.8033970333 6.1759483514 0.4915692354 0.2500000000 0.1346511734 0.0044210076 5.4101911000 4.2010612497 0.0007121401 0.7500000000 0.0914580896 7.1360481445 5.4101911000 3.6051740614 0.5013137895 0.7500000000 0.0786889505 3.3758096027 5.4101911000 1.2898246718 0.2371139040 0.7500000000 0.0281760503 10.8845865747 5.4101911000 1.2823056895 0.7642487150 0.7500000000 0.0282265666 9.8831111767 1.8033970333 33.8790140147 0.6970599851 0.2500000000 0.7378350105 5.7671442127 1.8033970333 35.3006568692 0.4082444380 0.2500000000 0.7686670485 10.3672715634 5.4101911000 36.6148204148 0.7313109366 0.7500000000 0.7974078878 3.7036884191 5.4101911000 36.7954038581 0.2635274658 0.7500000000 0.8011491314 -0.1327383608 5.4101911000 39.0886479642 -0.0055802819 0.7500000000 0.8509640817 7.1881999613 5.4101911000 39.7398084661 0.5084307646 0.7500000000 0.8653488266 -0.0669970300 1.8033970333 41.7333614192 -0.0007121401 0.2500000000 0.9085419104 7.0458916133 1.8033970333 42.3105827561 0.4986862105 0.2500000000 0.9213110495 10.8061301551 1.8033970333 44.6259321457 0.7628860960 0.2500000000 0.9718239497 3.2973531830 1.8033970333 44.6334511280 0.2357512850 0.2500000000 0.9717734334 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4411 0.0000 0.0002 14.2445 0.0000 -0.0626 0.0000 0.8710 0.0000 -0.0000 7.2136 0.0000 0.0006 -0.0000 0.1368 -0.0187 -0.0000 45.9344 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.24453 a2= 7.21359 a3= 45.93447 a.u. a = 90.00000 b = 90.15313 g = 90.00000 deg. axis angle 19.11264 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4411 0.0000 0.0002 14.2445 0.0000 -0.0626 0.0000 0.8710 0.0000 -0.0000 7.2136 0.0000 0.0006 -0.0000 0.1368 -0.0187 -0.0000 45.9344 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.298828581 5.410191100 12.036742803 0.000000000 2 8.414795545 5.410191100 10.615099948 0.000000000 3 3.814668194 1.803397033 9.300936403 0.000000000 4 10.478251339 1.803397033 9.120352959 0.000000000 5 0.070162338 1.803397033 6.845774705 0.000000000 6 6.993739796 1.803397033 6.175948351 0.000000000 7 0.004421008 5.410191100 4.201061250 0.000000000 8 7.136048144 5.410191100 3.605174061 0.000000000 9 3.375809603 5.410191100 1.289824672 0.000000000 10 10.884586575 5.410191100 1.282305689 0.000000000 11 9.883111177 1.803397033 33.879014015 0.000000000 12 5.767144213 1.803397033 35.300656869 0.000000000 13 10.367271563 5.410191100 36.614820415 0.000000000 14 3.703688419 5.410191100 36.795403858 0.000000000 15 -0.132738361 5.410191100 39.088647964 0.000000000 16 7.188199961 5.410191100 39.739808466 0.000000000 17 -0.066997030 1.803397033 41.733361419 0.000000000 18 7.045891613 1.803397033 42.310582756 0.000000000 19 10.806130155 1.803397033 44.625932146 0.000000000 20 3.297353183 1.803397033 44.633451128 0.000000000 === Symmetrized internal coordinates === 1 0.302940015 0.750000000 0.262164989 2 0.591755562 0.750000000 0.231332951 3 0.268689063 0.250000000 0.202592112 4 0.736472534 0.250000000 0.198850869 5 0.005580282 0.250000000 0.149035918 6 0.491569235 0.250000000 0.134651173 7 0.000712140 0.750000000 0.091458090 8 0.501313790 0.750000000 0.078688950 9 0.237113904 0.750000000 0.028176050 10 0.764248715 0.750000000 0.028226567 11 0.697059985 0.250000000 0.737835011 12 0.408244438 0.250000000 0.768667049 13 0.731310937 0.750000000 0.797407888 14 0.263527466 0.750000000 0.801149131 15 -0.005580282 0.750000000 0.850964082 16 0.508430765 0.750000000 0.865348827 17 -0.000712140 0.250000000 0.908541910 18 0.498686210 0.250000000 0.921311050 19 0.762886096 0.250000000 0.971823950 20 0.235751285 0.250000000 0.971773433 === Lattice parameters === a ,b ,c = 14.24452801 7.21358813 45.93446529 Bohr alpha,beta,gamma = 90.00000000 90.15313314 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 3.6068 0.0000 1.0000 0.0000 0.5000 0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 3.6068 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 59 KNXP,KNYP,KNZP = 19 10 59 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 59 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5109 40795 40795 !pwBS kgp_reduced = 40795 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40795 !kgp = 40795 !kgp_reduced = 40795 !|| ista_kngp, iend_kngp = 1, 2040, mp_kngp = 2040, kngp = 40795 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 794 n_rGpv = 19 10 59 mmdim = 38 20 118 !pwBS: g_list size = 38 20 118 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 133588736 139552320 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 139552768 99241344 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3266 0.0682 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1089 0.0682 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5129 5129 6363 !# JJT(=sum(iba)) = 10205 MEAN GRV = 3.99954798 !# pwbs kg_gamma = 0 ! iba( 1) = 5076, nbase( 5076, 1) = 6363 ! iba( 2) = 5129, nbase( 5129, 2) = 5771 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2040, mp_kgpm = 2040, kgpm = 40795 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5076 <> !|| ik = 2 iba( 2) = 5129 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002022894615 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2022894615D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40795 newldg = 13551 Ewald sum = 0.210882753007D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 17 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.90100 1 1 2 8 m_XC_cal_potential 0.08700 4 2 3 13 m_ES_WF_in_Rspace(1) 0.03500 42 3 4 15 m_ES_Vnonlocal_W 0.03200 8 4 5 11 betar_dot_Psi 0.03000 12 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 10 modified_gram_schmidt 0.01500 4 7 8 16 evolve_WFs_in_subspace 0.01500 2 8 9 26 m_Force_term_drv_of_flmt 0.01500 1 9 10 4 m_PP_local_part 0.01400 1 10 11 12 energy_eigen_values 0.01000 4 11 12 22 m_CD_softpart 0.00700 1 12 13 23 m_CD_hardpart 0.00100 1 13 14 25 m_CD_mix_pulay 0.00100 1 14 15 14 m_ES_sort_eigen_values 0.00100 1 15 16 28 m_Force_term_Elocal_and_Epc 0.00100 1 16 17 30 m_CD_wd_chgq 0.00100 1 17 <> ---- iteration(total, unitcell, ionic, elelctronic) = 4861 123 1 1 ---- TOTAL ENERGY FOR 4861 -TH ITER= -48.936339979048 edel = 0.296689D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.237894504969 HA= 220.075082877251 XC= -21.957090017488 LO= -527.163737641339 NL= 17.988757290446 EW= 210.882753007112 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1325, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 4861) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.31 6 1 2 17 decide_correction_vector 0.05700 21.92 6 2 3 15 m_ES_Vnonlocal_W 0.04100 15.77 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04000 15.38 54 4 5 20 prepare_Hloc_phi 0.03900 15.00 6 5 6 11 betar_dot_Psi 0.03100 11.92 10 6 7 8 m_XC_cal_potential 0.02300 8.85 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.00 2 8 9 22 m_CD_softpart 0.00800 3.08 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.69 6 10 Total cputime of ( 4861 )-th iteration 0.26000 / 1055.222 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4862 123 1 2 ---- TOTAL ENERGY FOR 4862 -TH ITER= -75.634568356310 edel = -0.266982D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.773070075259 HA= 311.421594438212 XC= -24.260511729375 LO= -627.221457744229 NL= 20.769983596710 EW= 210.882753007112 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 145, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4863 123 1 3 ---- TOTAL ENERGY FOR 4863 -TH ITER= -77.682290654921 edel = -0.204772D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.631773643464 HA= 304.654904035430 XC= -24.345299025100 LO= -620.111064954509 NL= 19.604642638682 EW= 210.882753007112 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4864 123 1 4 ---- TOTAL ENERGY FOR 4864 -TH ITER= -78.242367461360 edel = -0.560077D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.205429081123 HA= 298.494367498091 XC= -24.264226977551 LO= -613.474107778284 NL= 18.913417708149 EW= 210.882753007112 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4865 123 1 5 ---- TOTAL ENERGY FOR 4865 -TH ITER= -78.434776090952 edel = -0.192409D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.384378007025 HA= 296.654180988149 XC= -23.975606645348 LO= -610.093753383887 NL= 17.713271935996 EW= 210.882753007112 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4866 123 1 6 ---- TOTAL ENERGY FOR 4866 -TH ITER= -78.462770930314 edel = -0.279948D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.297365741139 HA= 296.038657232450 XC= -23.944844098319 LO= -609.311887516135 NL= 17.575184703439 EW= 210.882753007112 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4867 123 1 7 ---- TOTAL ENERGY FOR 4867 -TH ITER= -78.524361265638 edel = -0.615903D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.288312779062 HA= 293.768871643665 XC= -23.943932955735 LO= -607.019579473944 NL= 17.499213734201 EW= 210.882753007112 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4868 123 1 8 ---- TOTAL ENERGY FOR 4868 -TH ITER= -78.538912597440 edel = -0.145513D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.226433503347 HA= 293.116167595764 XC= -23.920810032576 LO= -606.281497321983 NL= 17.438040650896 EW= 210.882753007112 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 340, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4869 123 1 9 ---- TOTAL ENERGY FOR 4869 -TH ITER= -78.579724258184 edel = -0.408117D-01 : SOLVER = SUBMAT + RMM3 KI= 30.141460827768 HA= 290.391298018398 XC= -23.887158646319 LO= -603.506639707191 NL= 17.398562242048 EW= 210.882753007112 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 847, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 4869) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.62 8 1 2 11 betar_dot_Psi 0.03000 18.75 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 18.13 36 3 4 8 m_XC_cal_potential 0.02300 14.37 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.75 2 5 6 22 m_CD_softpart 0.00700 4.38 1 6 7 12 energy_eigen_values 0.00600 3.75 2 7 8 10 modified_gram_schmidt 0.00200 1.25 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 4869 )-th iteration 0.16000 / 1057.216 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4870 123 1 10 ---- TOTAL ENERGY FOR 4870 -TH ITER= -78.589327985961 edel = -0.960373D-02 : SOLVER = SUBMAT + RMM3 KI= 30.105666623185 HA= 289.322592119086 XC= -23.874264339536 LO= -602.413146446417 NL= 17.387071050609 EW= 210.882753007112 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 244, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4871 123 1 11 ---- TOTAL ENERGY FOR 4871 -TH ITER= -78.593036746871 edel = -0.370876D-02 : SOLVER = SUBMAT + RMM3 KI= 30.124732084695 HA= 289.276259563936 XC= -23.881842684582 LO= -602.404172259457 NL= 17.409233541425 EW= 210.882753007112 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2705, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4872 123 1 12 ---- TOTAL ENERGY FOR 4872 -TH ITER= -78.598932543106 edel = -0.589580D-02 : SOLVER = SUBMAT + RMM3 KI= 30.112390927666 HA= 288.235211108070 XC= -23.876779159099 LO= -601.361404334985 NL= 17.408895908131 EW= 210.882753007112 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3962, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4873 123 1 13 ---- TOTAL ENERGY FOR 4873 -TH ITER= -78.603808623099 edel = -0.487608D-02 : SOLVER = SUBMAT + RMM3 KI= 30.058193033023 HA= 286.975408827659 XC= -23.853794680503 LO= -600.047923958069 NL= 17.381555147678 EW= 210.882753007112 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4240, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 4873) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 23.53 8 1 2 11 betar_dot_Psi 0.03200 18.82 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 17.06 36 3 4 8 m_XC_cal_potential 0.02400 14.12 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.24 2 5 6 10 modified_gram_schmidt 0.01100 6.47 2 6 7 22 m_CD_softpart 0.00700 4.12 1 7 8 12 energy_eigen_values 0.00600 3.53 2 8 9 25 m_CD_mix_pulay 0.00100 0.59 1 9 Total cputime of ( 4873 )-th iteration 0.17000 / 1057.868 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4874 123 1 14 ---- TOTAL ENERGY FOR 4874 -TH ITER= -78.604493526403 edel = -0.684903D-03 : SOLVER = SUBMAT + RMM3 KI= 30.039005707862 HA= 286.425035131588 XC= -23.846484613960 LO= -599.475292089420 NL= 17.370489330414 EW= 210.882753007112 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2499, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 4874) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04200 25.77 8 1 2 11 betar_dot_Psi 0.03000 18.40 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 17.79 36 3 4 8 m_XC_cal_potential 0.02400 14.72 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.59 2 5 6 22 m_CD_softpart 0.00700 4.29 1 6 7 12 energy_eigen_values 0.00600 3.68 2 7 8 10 modified_gram_schmidt 0.00200 1.23 2 8 9 23 m_CD_hardpart 0.00100 0.61 1 9 10 25 m_CD_mix_pulay 0.00100 0.61 1 10 Total cputime of ( 4874 )-th iteration 0.16300 / 1058.031 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4875 123 1 15 ---- TOTAL ENERGY FOR 4875 -TH ITER= -78.604523416954 edel = -0.298906D-04 : SOLVER = SUBMAT + RMM3 KI= 30.048636117570 HA= 286.880131282341 XC= -23.851239646344 LO= -599.936698077544 NL= 17.371893899910 EW= 210.882753007112 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2391, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4876 123 1 16 ---- TOTAL ENERGY FOR 4876 -TH ITER= -78.604717672237 edel = -0.194255D-03 : SOLVER = SUBMAT + RMM3 KI= 30.041931795367 HA= 286.777686434593 XC= -23.848580377447 LO= -599.827248863541 NL= 17.368740331679 EW= 210.882753007112 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4877 123 1 17 ---- TOTAL ENERGY FOR 4877 -TH ITER= -78.605132089075 edel = -0.414417D-03 : SOLVER = SUBMAT + RMM3 KI= 30.035410573831 HA= 286.578800872742 XC= -23.846251630910 LO= -599.625705427876 NL= 17.369860516027 EW= 210.882753007112 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4878 123 1 18 ---- TOTAL ENERGY FOR 4878 -TH ITER= -78.605158302416 edel = -0.262133D-04 : SOLVER = SUBMAT + RMM3 KI= 30.027104170691 HA= 286.434740688733 XC= -23.842946981614 LO= -599.472633519871 NL= 17.365824332534 EW= 210.882753007112 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4879 123 1 19 ---- TOTAL ENERGY FOR 4879 -TH ITER= -78.605200890964 edel = -0.425885D-04 : SOLVER = SUBMAT + RMM3 KI= 30.030625884314 HA= 286.515945619672 XC= -23.844230227258 LO= -599.558363098029 NL= 17.368067923224 EW= 210.882753007112 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4880 123 1 20 ---- TOTAL ENERGY FOR 4880 -TH ITER= -78.605216426526 edel = -0.155356D-04 : SOLVER = SUBMAT + RMM3 KI= 30.029530993105 HA= 286.452788954299 XC= -23.843702924982 LO= -599.493552766079 NL= 17.366966310019 EW= 210.882753007112 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4881 123 1 21 ---- TOTAL ENERGY FOR 4881 -TH ITER= -78.605218055470 edel = -0.162894D-05 : SOLVER = SUBMAT + RMM3 KI= 30.029357953285 HA= 286.432315181861 XC= -23.843664148293 LO= -599.472741850037 NL= 17.366761800602 EW= 210.882753007112 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4882 123 1 22 ---- TOTAL ENERGY FOR 4882 -TH ITER= -78.605219124012 edel = -0.106854D-05 : SOLVER = SUBMAT + RMM3 KI= 30.029193353071 HA= 286.426871898071 XC= -23.843583436327 LO= -599.467186142028 NL= 17.366732196087 EW= 210.882753007112 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4883 123 1 23 ---- TOTAL ENERGY FOR 4883 -TH ITER= -78.605219330897 edel = -0.206884D-06 : SOLVER = SUBMAT + RMM3 KI= 30.028975091936 HA= 286.417395915088 XC= -23.843490231544 LO= -599.457503199684 NL= 17.366650086196 EW= 210.882753007112 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4884 123 1 24 ---- TOTAL ENERGY FOR 4884 -TH ITER= -78.605219897262 edel = -0.566366D-06 : SOLVER = SUBMAT + RMM3 KI= 30.029077245534 HA= 286.424172453272 XC= -23.843531350307 LO= -599.464433258903 NL= 17.366742006029 EW= 210.882753007112 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4885 123 1 25 ---- TOTAL ENERGY FOR 4885 -TH ITER= -78.605220115684 edel = -0.218421D-06 : SOLVER = SUBMAT + RMM3 KI= 30.029093917936 HA= 286.428173874347 XC= -23.843536407172 LO= -599.468451102453 NL= 17.366746594545 EW= 210.882753007112 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4886 123 1 26 ---- TOTAL ENERGY FOR 4886 -TH ITER= -78.605220313010 edel = -0.197326D-06 : SOLVER = SUBMAT + RMM3 KI= 30.029181136769 HA= 286.434941330708 XC= -23.843571632513 LO= -599.475268237582 NL= 17.366744082497 EW= 210.882753007112 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4887 123 1 27 ---- TOTAL ENERGY FOR 4887 -TH ITER= -78.605220345847 edel = -0.328377D-07 : SOLVER = SUBMAT + RMM3 KI= 30.029139709468 HA= 286.434807410985 XC= -23.843552296900 LO= -599.475079987593 NL= 17.366711811080 EW= 210.882753007112 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4888 123 1 28 ---- TOTAL ENERGY FOR 4888 -TH ITER= -78.605220388608 edel = -0.427608D-07 : SOLVER = SUBMAT + RMM3 KI= 30.029104445455 HA= 286.433561552857 XC= -23.843539110184 LO= -599.473797694744 NL= 17.366697410895 EW= 210.882753007112 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4889 123 1 29 ---- TOTAL ENERGY FOR 4889 -TH ITER= -78.605220402296 edel = -0.136884D-07 : SOLVER = SUBMAT + RMM3 KI= 30.029104347331 HA= 286.433411439206 XC= -23.843537331892 LO= -599.473642523750 NL= 17.366690659696 EW= 210.882753007112 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4890 123 1 30 ---- TOTAL ENERGY FOR 4890 -TH ITER= -78.605220409000 edel = -0.670315D-08 : SOLVER = SUBMAT + RMM3 KI= 30.029111070108 HA= 286.433575945976 XC= -23.843539959886 LO= -599.473814066859 NL= 17.366693594549 EW= 210.882753007112 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4891 123 1 31 ---- TOTAL ENERGY FOR 4891 -TH ITER= -78.605220412901 edel = -0.390108D-08 : SOLVER = SUBMAT + RMM3 KI= 30.029121883982 HA= 286.433602962293 XC= -23.843544021085 LO= -599.473864191716 NL= 17.366709946513 EW= 210.882753007112 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4892 123 1 32 ---- TOTAL ENERGY FOR 4892 -TH ITER= -78.605220414473 edel = -0.157264D-08 : SOLVER = SUBMAT + RMM3 KI= 30.029121244971 HA= 286.433101854142 XC= -23.843543594059 LO= -599.473362926719 NL= 17.366710000079 EW= 210.882753007112 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1573D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 4892 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 2 8.414796 5.410191 10.615100 0.000257 0.000000 0.000970 0.001004 !forc 2 12 5.767144 1.803397 35.300657 -0.000257 0.000000 -0.000970 0.001004 !forc 3 4 10.478251 1.803397 9.120353 -0.000096 0.000000 0.000932 0.000937 !forc 4 14 3.703688 5.410191 36.795404 0.000096 0.000000 -0.000932 0.000937 !forc 5 13 10.367272 5.410191 36.614820 0.000099 0.000000 -0.000754 0.000760 !forc 6 3 3.814668 1.803397 9.300936 -0.000099 0.000000 0.000754 0.000760 !forc 7 11 9.883111 1.803397 33.879014 -0.000124 0.000000 -0.000712 0.000723 !forc 8 1 4.298829 5.410191 12.036743 0.000124 0.000000 0.000712 0.000723 !forc 9 5 0.070162 1.803397 6.845775 -0.000227 0.000000 0.000521 0.000568 !forc 10 15 -0.132738 5.410191 39.088648 0.000227 0.000000 -0.000521 0.000568 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 40795 newldg = 13551 Ewald sum = 0.210682037812D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 4892) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 19.14 8 1 2 11 betar_dot_Psi 0.03700 17.70 12 2 3 8 m_XC_cal_potential 0.03500 16.75 3 3 4 13 m_ES_WF_in_Rspace(1) 0.03300 15.79 42 4 5 26 m_Force_term_drv_of_flmt 0.01600 7.66 1 5 6 16 evolve_WFs_in_subspace 0.01400 6.70 2 6 7 12 energy_eigen_values 0.01000 4.78 4 7 8 22 m_CD_softpart 0.00700 3.35 1 8 9 10 modified_gram_schmidt 0.00400 1.91 4 9 10 25 m_CD_mix_pulay 0.00200 0.96 1 10 Total cputime of ( 4892 )-th iteration 0.20900 / 1060.985 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4893 123 2 1 ---- TOTAL ENERGY FOR 4893 -TH ITER= -78.605245999975 edel = -0.255855D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.026131350252 HA= 286.231272051632 XC= -23.842282633258 LO= -599.068132494900 NL= 17.365727914095 EW= 210.682037812204 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 4893) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05900 22.52 6 1 2 17 decide_correction_vector 0.05800 22.14 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 16.41 54 3 4 15 m_ES_Vnonlocal_W 0.04200 16.03 8 4 5 20 prepare_Hloc_phi 0.03700 14.12 6 5 6 11 betar_dot_Psi 0.03200 12.21 10 6 7 8 m_XC_cal_potential 0.02400 9.16 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.34 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.67 6 9 10 22 m_CD_softpart 0.00700 2.67 1 10 Total cputime of ( 4893 )-th iteration 0.26200 / 1061.247 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4894 123 2 2 ---- TOTAL ENERGY FOR 4894 -TH ITER= -78.605246026070 edel = -0.260956D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.026033303516 HA= 286.223198751849 XC= -23.842251631833 LO= -599.060095576734 NL= 17.365831314929 EW= 210.682037812204 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4895 123 2 3 ---- TOTAL ENERGY FOR 4895 -TH ITER= -78.605246155603 edel = -0.129533D-06 : SOLVER = SUBMAT + RMM3 KI= 30.026086205484 HA= 286.225980893430 XC= -23.842275991850 LO= -599.062945919429 NL= 17.365870844558 EW= 210.682037812204 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 8 Subroutines ( 4895) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.00 8 1 2 11 betar_dot_Psi 0.03100 19.37 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02500 15.63 36 3 4 8 m_XC_cal_potential 0.02300 14.37 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.12 2 5 6 22 m_CD_softpart 0.00700 4.38 1 6 7 10 modified_gram_schmidt 0.00400 2.50 2 7 8 12 energy_eigen_values 0.00400 2.50 2 8 Total cputime of ( 4895 )-th iteration 0.16000 / 1061.669 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4896 123 2 4 ---- TOTAL ENERGY FOR 4896 -TH ITER= -78.605246240725 edel = -0.851222D-07 : SOLVER = SUBMAT + RMM3 KI= 30.026127947944 HA= 286.228807364898 XC= -23.842290940434 LO= -599.065817679574 NL= 17.365889254236 EW= 210.682037812204 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4897 123 2 5 ---- TOTAL ENERGY FOR 4897 -TH ITER= -78.605246305077 edel = -0.643520D-07 : SOLVER = SUBMAT + RMM3 KI= 30.026202689832 HA= 286.234414191963 XC= -23.842319567290 LO= -599.071515915649 NL= 17.365934483863 EW= 210.682037812204 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4898 123 2 6 ---- TOTAL ENERGY FOR 4898 -TH ITER= -78.605246307645 edel = -0.256733D-08 : SOLVER = SUBMAT + RMM3 KI= 30.026197097808 HA= 286.234365919605 XC= -23.842316268547 LO= -599.071465479348 NL= 17.365934610633 EW= 210.682037812204 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4899 123 2 7 ---- TOTAL ENERGY FOR 4899 -TH ITER= -78.605246307963 edel = -0.317968D-09 : SOLVER = SUBMAT + RMM3 KI= 30.026198439622 HA= 286.234503526165 XC= -23.842316293025 LO= -599.071609130989 NL= 17.365939338060 EW= 210.682037812204 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.3180D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.971463199391D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 4899 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 2 8.415694 5.410191 10.618496 0.000168 0.000000 0.000957 0.000971 !forc 2 12 5.766246 1.803397 35.297261 -0.000168 0.000000 -0.000957 0.000971 !forc 3 4 10.477917 1.803397 9.123616 -0.000070 0.000000 0.000808 0.000811 !forc 4 14 3.704023 5.410191 36.792140 0.000070 0.000000 -0.000808 0.000811 !forc 5 1 4.299263 5.410191 12.039234 0.000124 0.000000 0.000698 0.000709 !forc 6 11 9.882677 1.803397 33.876523 -0.000124 0.000000 -0.000698 0.000709 !forc 7 13 10.367618 5.410191 36.612183 0.000075 0.000000 -0.000662 0.000666 !forc 8 3 3.814322 1.803397 9.303574 -0.000075 0.000000 0.000662 0.000666 !forc 9 5 0.069369 1.803397 6.847597 -0.000179 0.000000 0.000569 0.000597 !forc 10 15 -0.131945 5.410191 39.086825 0.000179 0.000000 -0.000569 0.000597 STRESS TENSOR KI 0.0042149118 0.0000000000 0.0000089930 0.0000000000 0.0042239536 0.0000000000 0.0000089930 0.0000000000 0.0042842606 STRESS TENSOR G1 -0.0004184298 -0.0000000000 -0.0000044594 -0.0000000000 -0.0004167347 -0.0000000000 -0.0000044594 -0.0000000000 -0.0004285272 STRESS TENSOR G2 0.0002964778 0.0000000000 0.0000029582 0.0000000000 0.0002963798 0.0000000000 0.0000029582 0.0000000000 0.0003025804 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014256085 -0.0000000000 0.0000000000 -0.0000000000 -0.0014256085 -0.0000000000 0.0000000000 -0.0000000000 -0.0014256085 STRESS TENSOR XC -0.0015475605 -0.0000000000 -0.0000015012 -0.0000000000 -0.0015459634 -0.0000000000 -0.0000015012 -0.0000000000 -0.0015515553 STRESS TENSOR LO -0.1225191493 0.0000000000 0.0010142419 0.0000000000 -0.1244286228 -0.0000000000 0.0010142419 -0.0000000000 0.1181284727 STRESS TENSOR HA 0.0591396049 -0.0000000000 -0.0003275600 -0.0000000000 0.0599383118 0.0000000000 -0.0003275600 0.0000000000 -0.0584342365 STRESS TENSOR NL 0.0051602279 -0.0000000000 -0.0000518010 -0.0000000000 0.0051630454 0.0000000000 -0.0000518010 0.0000000000 0.0051293694 STRESS TENSOR EW 0.0555512856 -0.0000000000 -0.0006422454 -0.0000000000 0.0566439616 0.0000000000 -0.0006422454 0.0000000000 -0.0675586591 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000006797 0.0000000000 0.0000001274 0.0000000000 -0.0000053138 -0.0000000000 0.0000001274 -0.0000000000 -0.0000023483 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000006797 0.0000000000 0.0000001274 0.0000000000 -0.0000053138 -0.0000000000 0.0000001274 -0.0000000000 -0.0000023483 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.29926294 5.41019110 12.03923419 0.3029707 0.7500000 0.2622192 !ion 2 8.41569366 5.41019110 10.61849595 0.5918189 0.7500000 0.2314069 !ion 3 3.81432194 1.80339703 9.30357378 0.2686650 0.2500000 0.2026495 !ion 4 10.47791679 1.80339703 9.12361639 0.7364494 0.2500000 0.1989219 !ion 5 0.06936905 1.80339703 6.84759741 0.0055248 0.2500000 0.1490756 !ion 6 6.99336779 1.80339703 6.17732377 0.4915433 0.2500000 0.1346811 !ion 7 0.00440159 5.41019110 4.20269449 0.0007109 0.7500000 0.0914936 !ion 8 7.13596796 5.41019110 3.60642094 0.5013083 0.7500000 0.0787161 !ion 9 3.37547567 5.41019110 1.28979809 0.2370905 0.7500000 0.0281755 !ion 10 10.88451383 5.41019110 1.28241934 0.7642436 0.7500000 0.0282290 !ion 11 9.88267682 1.80339703 33.87652263 0.6970293 0.2500000 0.7377808 !ion 12 5.76624609 1.80339703 35.29726087 0.4081811 0.2500000 0.7685931 !ion 13 10.36761782 5.41019110 36.61218304 0.7313350 0.7500000 0.7973505 !ion 14 3.70402297 5.41019110 36.79214042 0.2635506 0.7500000 0.8010781 !ion 15 -0.13194507 5.41019110 39.08682526 -0.0055248 0.7500000 0.8509244 !ion 16 7.18857197 5.41019110 39.73843305 0.5084567 0.7500000 0.8653189 !ion 17 -0.06697762 1.80339703 41.73172818 -0.0007109 0.2500000 0.9085064 !ion 18 7.04597179 1.80339703 42.30933588 0.4986917 0.2500000 0.9212839 !ion 19 10.80646409 1.80339703 44.62595872 0.7629095 0.2500000 0.9718245 !ion 20 3.29742593 1.80339703 44.63333748 0.2357564 0.2500000 0.9717710 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05277797 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.005498 0.016232 0.023311 0.070629 0.082086 0.098475 ik = 2 0.029356 0.042202 0.048780 0.097968 0.099260 0.129226 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.04000 8 2 3 11 betar_dot_Psi 0.03100 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02700 36 4 5 26 m_Force_term_drv_of_flmt 0.01500 1 5 6 16 evolve_WFs_in_subspace 0.01300 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00400 2 8 9 10 modified_gram_schmidt 0.00400 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 28 m_Force_term_Elocal_and_Epc 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.302971 0.750000 0.262219 4.2993 5.4102 12.0392 1 1 1 !** 2 0.591819 0.750000 0.231407 8.4157 5.4102 10.6185 1 1 1 !** 3 0.268665 0.250000 0.202650 3.8143 1.8034 9.3036 1 1 1 !** 4 0.736449 0.250000 0.198922 10.4779 1.8034 9.1236 1 1 1 !** 5 0.005525 0.250000 0.149076 0.0694 1.8034 6.8476 1 1 1 !** 6 0.491543 0.250000 0.134681 6.9934 1.8034 6.1773 1 1 1 !** 7 0.000711 0.750000 0.091494 0.0044 5.4102 4.2027 1 1 1 !** 8 0.501308 0.750000 0.078716 7.1360 5.4102 3.6064 1 1 1 !** 9 0.237090 0.750000 0.028175 3.3755 5.4102 1.2898 1 1 1 !** 10 0.764244 0.750000 0.028229 10.8845 5.4102 1.2824 1 1 1 !** 11 0.697029 0.250000 0.737781 9.8827 1.8034 33.8765 1 1 1 !** 12 0.408181 0.250000 0.768593 5.7662 1.8034 35.2973 1 1 1 !** 13 0.731335 0.750000 0.797350 10.3676 5.4102 36.6122 1 1 1 !** 14 0.263551 0.750000 0.801078 3.7040 5.4102 36.7921 1 1 1 !** 15 -0.005525 0.750000 0.850924 -0.1319 5.4102 39.0868 1 1 1 !** 16 0.508457 0.750000 0.865319 7.1886 5.4102 39.7384 1 1 1 !** 17 -0.000711 0.250000 0.908506 -0.0670 1.8034 41.7317 1 1 1 !** 18 0.498692 0.250000 0.921284 7.0460 1.8034 42.3093 1 1 1 !** 19 0.762910 0.250000 0.971825 10.8065 1.8034 44.6260 1 1 1 !** 20 0.235756 0.250000 0.971771 3.2974 1.8034 44.6333 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2445157802 -0.0000000000 -0.0186658514 b_vector 0.0000000000 7.2135881333 -0.0000000000 c_vector -0.0625760224 0.0000000000 45.9344226689 -- stress tensor obtained from iteration_unit_cell 123 -- -0.0000006797 0.0000000000 0.0000001274 0.0000000000 -0.0000053138 -0.0000000000 0.0000001274 -0.0000000000 -0.0000023483 -- current cps and pos -- 4.2992629385 5.4101911000 12.0392341886 0.3029707462 0.7500000000 0.2622192399 8.4156936645 5.4101911000 10.6184959454 0.5918189371 0.7500000000 0.2314069086 3.8143219416 1.8033970333 9.3035737762 0.2686650077 0.2500000000 0.2026495185 10.4779167866 1.8033970333 9.1236163948 0.7364493599 0.2500000000 0.1989219047 0.0693690526 1.8033970333 6.8475974127 0.0055247655 0.2500000000 0.1490755764 6.9933677868 1.8033970333 6.1773237724 0.4915432509 0.2500000000 0.1346811059 0.0044015939 5.4101911000 4.2026944899 0.0007109334 0.7500000000 0.0914936450 7.1359679646 5.4101911000 3.6064209399 0.5013082800 0.7500000000 0.0787160930 3.3754756695 5.4101911000 1.2897980942 0.2370904585 0.7500000000 0.0281754622 10.8845138255 5.4101911000 1.2824193391 0.7642436187 0.7500000000 0.0282290387 9.8826768193 1.8033970333 33.8765226289 0.6970292538 0.2500000000 0.7377807601 5.7662460933 1.8033970333 35.2972608721 0.4081810629 0.2500000000 0.7685930914 10.3676178162 5.4101911000 36.6121830413 0.7313349923 0.7500000000 0.7973504815 3.7040229712 5.4101911000 36.7921404227 0.2635506401 0.7500000000 0.8010780953 -0.1319450750 5.4101911000 39.0868252562 -0.0055247655 0.7500000000 0.8509244236 7.1885719709 5.4101911000 39.7384330451 0.5084567491 0.7500000000 0.8653188941 -0.0669776162 1.8033970333 41.7317281790 -0.0007109334 0.2500000000 0.9085063550 7.0459717932 1.8033970333 42.3093358776 0.4986917200 0.2500000000 0.9212839070 10.8064640883 1.8033970333 44.6259587233 0.7629095415 0.2500000000 0.9718245378 3.2974259322 1.8033970333 44.6333374784 0.2357563813 0.2500000000 0.9717709613 -- max. stress : 0.0000053138 -- -- force acting on the unit cell -- a_vector -0.0000096842 0.0000000000 0.0000018579 b_vector -0.0000000000 -0.0000383316 0.0000000000 c_vector 0.0000058924 -0.0000000000 -0.0001078756 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0008466091 -0.0000000000 -0.0004492792 b_vector 0.0000000000 0.0012815765 -0.0000000000 c_vector -0.0014465936 -0.0000000000 -0.0097623130 max: 0.0097623130 -- new lattice -- a_vector 14.2436691711 -0.0000000000 -0.0191151306 b_vector 0.0000000000 7.2148697098 -0.0000000000 c_vector -0.0640226160 0.0000000000 45.9246603559 -- new cps and pos -- 4.2986271160 5.4111522824 12.0365382038 0.3029707462 0.7500000000 0.2622192399 8.4148578735 5.4111522824 10.6159709868 0.5918189371 0.7500000000 0.2314069086 3.8138013358 1.8037174275 9.3014747426 0.2686650077 0.2500000000 0.2026495185 10.4770055427 1.8037174275 9.1213435856 0.7364493599 0.2500000000 0.1989219047 0.0691487235 1.8037174275 6.8461396081 0.0055247655 0.2500000000 0.1490755764 6.9927568130 1.8037174275 6.1757881332 0.4915432509 0.2500000000 0.1346811059 0.0042686378 5.4111522824 4.2018009809 0.0007109334 0.7500000000 0.0914936450 7.1354296823 5.4111522824 3.6054272614 0.5013082800 0.7500000000 0.0787160930 3.3752341881 5.4111522824 1.2894165168 0.2370904585 0.7500000000 0.0281754622 10.8838259740 5.4111522824 1.2818003997 0.7642436187 0.7500000000 0.0282290387 9.8810194390 1.8037174275 33.8690070215 0.6970292538 0.2500000000 0.7377807601 5.7647886816 1.8037174275 35.2895742385 0.4081810629 0.2500000000 0.7685930914 10.3658452192 5.4111522824 36.6040704828 0.7313349923 0.7500000000 0.7973504815 3.7026410123 5.4111522824 36.7842016398 0.2635506401 0.7500000000 0.8010780953 -0.1331713395 5.4111522824 39.0785207479 -0.0055247655 0.7500000000 0.8509244236 7.1868897420 5.4111522824 39.7297570922 0.5084567491 0.7500000000 0.8653188941 -0.0682912538 1.8037174275 41.7228593750 -0.0007109334 0.2500000000 0.9085063550 7.0442168728 1.8037174275 42.3001179640 0.4986917200 0.2500000000 0.9212839070 10.8044123670 1.8037174275 44.6161287086 0.7629095415 0.2500000000 0.9718245378 3.2958205811 1.8037174275 44.6237448257 0.2357563813 0.2500000000 0.9717709613 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4411 0.0000 0.0002 14.2437 0.0000 -0.0640 0.0000 0.8709 0.0000 -0.0000 7.2149 0.0000 0.0006 -0.0000 0.1368 -0.0191 -0.0000 45.9247 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.24368 a2= 7.21487 a3= 45.92470 a.u. a = 90.00000 b = 90.15677 g = 90.00000 deg. axis angle 19.11496 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4411 0.0000 0.0002 14.2437 0.0000 -0.0640 0.0000 0.8709 0.0000 -0.0000 7.2149 0.0000 0.0006 -0.0000 0.1368 -0.0191 -0.0000 45.9247 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.298627116 5.411152282 12.036538204 0.000000000 2 8.414857873 5.411152282 10.615970987 0.000000000 3 3.813801336 1.803717427 9.301474743 0.000000000 4 10.477005543 1.803717427 9.121343586 0.000000000 5 0.069148723 1.803717427 6.846139608 0.000000000 6 6.992756813 1.803717427 6.175788133 0.000000000 7 0.004268638 5.411152282 4.201800981 0.000000000 8 7.135429682 5.411152282 3.605427261 0.000000000 9 3.375234188 5.411152282 1.289416517 0.000000000 10 10.883825974 5.411152282 1.281800400 0.000000000 11 9.881019439 1.803717427 33.869007022 0.000000000 12 5.764788682 1.803717427 35.289574239 0.000000000 13 10.365845219 5.411152282 36.604070483 0.000000000 14 3.702641012 5.411152282 36.784201640 0.000000000 15 -0.133171339 5.411152282 39.078520748 0.000000000 16 7.186889742 5.411152282 39.729757092 0.000000000 17 -0.068291254 1.803717427 41.722859375 0.000000000 18 7.044216873 1.803717427 42.300117964 0.000000000 19 10.804412367 1.803717427 44.616128709 0.000000000 20 3.295820581 1.803717427 44.623744826 0.000000000 === Symmetrized internal coordinates === 1 0.302970746 0.750000000 0.262219240 2 0.591818937 0.750000000 0.231406909 3 0.268665008 0.250000000 0.202649519 4 0.736449360 0.250000000 0.198921905 5 0.005524765 0.250000000 0.149075576 6 0.491543251 0.250000000 0.134681106 7 0.000710933 0.750000000 0.091493645 8 0.501308280 0.750000000 0.078716093 9 0.237090459 0.750000000 0.028175462 10 0.764243619 0.750000000 0.028229039 11 0.697029254 0.250000000 0.737780760 12 0.408181063 0.250000000 0.768593091 13 0.731334992 0.750000000 0.797350481 14 0.263550640 0.750000000 0.801078095 15 -0.005524765 0.750000000 0.850924424 16 0.508456749 0.750000000 0.865318894 17 -0.000710933 0.250000000 0.908506355 18 0.498691720 0.250000000 0.921283907 19 0.762909541 0.250000000 0.971824538 20 0.235756381 0.250000000 0.971770961 === Lattice parameters === a ,b ,c = 14.24368200 7.21486971 45.92470498 Bohr alpha,beta,gamma = 90.00000000 90.15676620 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 3.6074 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 3.6074 -0.0000 -1.0000 -0.0000 0.5000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 59 KNXP,KNYP,KNZP = 19 10 59 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 59 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5109 40781 40781 !pwBS kgp_reduced = 40781 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40781 !kgp = 40781 !kgp_reduced = 40781 !|| ista_kngp, iend_kngp = 1, 2040, mp_kngp = 2040, kngp = 40781 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 794 n_rGpv = 19 10 59 mmdim = 38 20 118 !pwBS: g_list size = 38 20 118 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 99234880 99480064 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 133588544 131729088 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3266 0.0683 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1089 0.0683 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5130 5130 6359 !# JJT(=sum(iba)) = 10205 MEAN GRV = 3.99960470 !# pwbs kg_gamma = 0 ! iba( 1) = 5075, nbase( 5075, 1) = 6359 ! iba( 2) = 5130, nbase( 5130, 2) = 5771 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2040, mp_kgpm = 2040, kgpm = 40781 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5075 <> !|| ik = 2 iba( 2) = 5130 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002023085637 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2023085637D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40781 newldg = 13551 Ewald sum = 0.210582171314D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.88600 1 1 2 8 m_XC_cal_potential 0.08900 4 2 3 15 m_ES_Vnonlocal_W 0.04000 8 3 4 11 betar_dot_Psi 0.03700 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03100 42 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01500 1 7 8 4 m_PP_local_part 0.01400 1 8 9 16 evolve_WFs_in_subspace 0.01300 2 9 10 12 energy_eigen_values 0.00900 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00600 4 12 13 25 m_CD_mix_pulay 0.00100 1 13 14 28 m_Force_term_Elocal_and_Epc 0.00100 1 14 15 30 m_CD_wd_chgq 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 4900 124 1 1 ---- TOTAL ENERGY FOR 4900 -TH ITER= -47.690426518427 edel = 0.309148D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.454119062072 HA= 214.224978686814 XC= -21.873001344284 LO= -519.719845871380 NL= 17.641151634294 EW= 210.582171314058 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1102, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 4900) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05900 22.69 6 1 2 17 decide_correction_vector 0.05500 21.15 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 16.92 54 3 4 15 m_ES_Vnonlocal_W 0.04200 16.15 8 4 5 20 prepare_Hloc_phi 0.03800 14.62 6 5 6 11 betar_dot_Psi 0.02900 11.15 10 6 7 8 m_XC_cal_potential 0.02400 9.23 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.38 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00800 3.08 6 9 10 22 m_CD_softpart 0.00800 3.08 1 10 Total cputime of ( 4900 )-th iteration 0.26000 / 1063.667 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4901 124 1 2 ---- TOTAL ENERGY FOR 4901 -TH ITER= -75.744987167609 edel = -0.280546D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.762569151349 HA= 308.817815893372 XC= -24.242435921981 LO= -624.395716747707 NL= 20.730609143301 EW= 210.582171314058 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 148, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4902 124 1 3 ---- TOTAL ENERGY FOR 4902 -TH ITER= -77.674247772513 edel = -0.192926D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.625656491513 HA= 304.679887723822 XC= -24.355363493795 LO= -619.872569663133 NL= 19.665969855023 EW= 210.582171314058 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4903 124 1 4 ---- TOTAL ENERGY FOR 4903 -TH ITER= -78.157396171927 edel = -0.483148D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.186379650623 HA= 301.051698058716 XC= -24.260293281698 LO= -615.640848304973 NL= 18.923496391348 EW= 210.582171314058 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4904 124 1 5 ---- TOTAL ENERGY FOR 4904 -TH ITER= -78.436766823367 edel = -0.279371D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.297081208264 HA= 296.249343779888 XC= -23.946172165644 LO= -609.243896340414 NL= 17.624705380482 EW= 210.582171314058 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4905 124 1 6 ---- TOTAL ENERGY FOR 4905 -TH ITER= -78.476518741495 edel = -0.397519D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.301793434533 HA= 295.296833954353 XC= -23.946533740253 LO= -608.300791299052 NL= 17.590007594866 EW= 210.582171314058 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4906 124 1 7 ---- TOTAL ENERGY FOR 4906 -TH ITER= -78.518138217409 edel = -0.416195D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.298826717344 HA= 293.738200635529 XC= -23.947453428242 LO= -606.689268111603 NL= 17.499384655506 EW= 210.582171314058 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4907 124 1 8 ---- TOTAL ENERGY FOR 4907 -TH ITER= -78.526137452427 edel = -0.799924D-02 : SOLVER = SUBMAT + PKOSUGI KI= 30.286695583657 HA= 293.397375711212 XC= -23.942610911888 LO= -606.332124562108 NL= 17.482355412641 EW= 210.582171314058 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4908 124 1 9 ---- TOTAL ENERGY FOR 4908 -TH ITER= -78.539742829943 edel = -0.136054D-01 : SOLVER = SUBMAT + RMM3 KI= 30.236918898565 HA= 292.793275785596 XC= -23.921802154293 LO= -605.693235057585 NL= 17.462928383716 EW= 210.582171314058 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1005, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 4908) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04200 26.25 8 1 2 11 betar_dot_Psi 0.03000 18.75 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 17.50 36 3 4 8 m_XC_cal_potential 0.02300 14.37 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.12 2 5 6 22 m_CD_softpart 0.00700 4.38 1 6 7 12 energy_eigen_values 0.00600 3.75 2 7 8 10 modified_gram_schmidt 0.00300 1.88 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 4908 )-th iteration 0.16000 / 1065.650 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4909 124 1 10 ---- TOTAL ENERGY FOR 4909 -TH ITER= -78.564216234053 edel = -0.244734D-01 : SOLVER = SUBMAT + RMM3 KI= 30.134625142484 HA= 290.907604916679 XC= -23.882202793397 LO= -603.705083030334 NL= 17.398668216456 EW= 210.582171314058 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2339, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4910 124 1 11 ---- TOTAL ENERGY FOR 4910 -TH ITER= -78.589256692866 edel = -0.250405D-01 : SOLVER = SUBMAT + RMM3 KI= 30.099053400469 HA= 289.005265061979 XC= -23.870695034371 LO= -601.798546405957 NL= 17.393494970957 EW= 210.582171314058 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3732, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4911 124 1 12 ---- TOTAL ENERGY FOR 4911 -TH ITER= -78.601856838163 edel = -0.126001D-01 : SOLVER = SUBMAT + RMM3 KI= 30.086486060269 HA= 287.310314297747 XC= -23.866188754898 LO= -600.111018284801 NL= 17.396378529462 EW= 210.582171314058 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4064, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4912 124 1 13 ---- TOTAL ENERGY FOR 4912 -TH ITER= -78.602219716345 edel = -0.362878D-03 : SOLVER = SUBMAT + RMM3 KI= 30.073029914556 HA= 286.095226951431 XC= -23.860931276071 LO= -598.884060634886 NL= 17.392344014567 EW= 210.582171314058 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3337, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4913 124 1 14 ---- TOTAL ENERGY FOR 4913 -TH ITER= -78.604544546990 edel = -0.232483D-02 : SOLVER = SUBMAT + RMM3 KI= 30.055839391553 HA= 286.217788316793 XC= -23.853144592317 LO= -598.989406905024 NL= 17.382207927946 EW= 210.582171314058 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3307, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4914 124 1 15 ---- TOTAL ENERGY FOR 4914 -TH ITER= -78.604652092261 edel = -0.107545D-03 : SOLVER = SUBMAT + RMM3 KI= 30.049151195275 HA= 286.100627433701 XC= -23.850816519929 LO= -598.862846258698 NL= 17.377060743333 EW= 210.582171314058 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1150, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4915 124 1 16 ---- TOTAL ENERGY FOR 4915 -TH ITER= -78.605106689952 edel = -0.454598D-03 : SOLVER = SUBMAT + RMM3 KI= 30.035837137432 HA= 286.187091429809 XC= -23.845905188159 LO= -598.931591097544 NL= 17.367289714452 EW= 210.582171314058 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 383, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4916 124 1 17 ---- TOTAL ENERGY FOR 4916 -TH ITER= -78.605142683579 edel = -0.359936D-04 : SOLVER = SUBMAT + RMM3 KI= 30.030017403909 HA= 286.282096213549 XC= -23.843726366329 LO= -599.021523196374 NL= 17.365821947609 EW= 210.582171314058 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4917 124 1 18 ---- TOTAL ENERGY FOR 4917 -TH ITER= -78.605151424765 edel = -0.874119D-05 : SOLVER = SUBMAT + RMM3 KI= 30.030286803146 HA= 286.311888027731 XC= -23.843799005319 LO= -599.053468950235 NL= 17.367770385855 EW= 210.582171314058 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4918 124 1 19 ---- TOTAL ENERGY FOR 4918 -TH ITER= -78.605192994653 edel = -0.415699D-04 : SOLVER = SUBMAT + RMM3 KI= 30.027667367033 HA= 286.262919729000 XC= -23.842862464502 LO= -599.000800287118 NL= 17.365711346877 EW= 210.582171314058 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4919 124 1 20 ---- TOTAL ENERGY FOR 4919 -TH ITER= -78.605236399811 edel = -0.434052D-04 : SOLVER = SUBMAT + RMM3 KI= 30.027943333737 HA= 286.189813865906 XC= -23.842981239611 LO= -598.928593732160 NL= 17.366410058260 EW= 210.582171314058 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4920 124 1 21 ---- TOTAL ENERGY FOR 4920 -TH ITER= -78.605244895051 edel = -0.849524D-05 : SOLVER = SUBMAT + RMM3 KI= 30.027855773191 HA= 286.143128694795 XC= -23.842952991151 LO= -598.881752856105 NL= 17.366305170161 EW= 210.582171314058 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4921 124 1 22 ---- TOTAL ENERGY FOR 4921 -TH ITER= -78.605246406935 edel = -0.151188D-05 : SOLVER = SUBMAT + RMM3 KI= 30.027473728273 HA= 286.135116438292 XC= -23.842806121781 LO= -598.873314808447 NL= 17.366113042671 EW= 210.582171314058 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4922 124 1 23 ---- TOTAL ENERGY FOR 4922 -TH ITER= -78.605246925433 edel = -0.518498D-06 : SOLVER = SUBMAT + RMM3 KI= 30.027367403658 HA= 286.131697835261 XC= -23.842765524841 LO= -598.869864847538 NL= 17.366146893970 EW= 210.582171314058 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4923 124 1 24 ---- TOTAL ENERGY FOR 4923 -TH ITER= -78.605247292700 edel = -0.367267D-06 : SOLVER = SUBMAT + RMM3 KI= 30.027213206253 HA= 286.132119294276 XC= -23.842701498081 LO= -598.870120765051 NL= 17.366071155846 EW= 210.582171314058 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4924 124 1 25 ---- TOTAL ENERGY FOR 4924 -TH ITER= -78.605247420198 edel = -0.127498D-06 : SOLVER = SUBMAT + RMM3 KI= 30.027204750970 HA= 286.136785628750 XC= -23.842699795176 LO= -598.874797468630 NL= 17.366088149830 EW= 210.582171314058 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4925 124 1 26 ---- TOTAL ENERGY FOR 4925 -TH ITER= -78.605247502624 edel = -0.824266D-07 : SOLVER = SUBMAT + RMM3 KI= 30.027196065561 HA= 286.133701547090 XC= -23.842696705761 LO= -598.871713197757 NL= 17.366093474186 EW= 210.582171314058 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4926 124 1 27 ---- TOTAL ENERGY FOR 4926 -TH ITER= -78.605247548647 edel = -0.460223D-07 : SOLVER = SUBMAT + RMM3 KI= 30.027240577371 HA= 286.136077435186 XC= -23.842713998099 LO= -598.874144374193 NL= 17.366121497030 EW= 210.582171314058 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4927 124 1 28 ---- TOTAL ENERGY FOR 4927 -TH ITER= -78.605247578183 edel = -0.295360D-07 : SOLVER = SUBMAT + RMM3 KI= 30.027207373058 HA= 286.136868124151 XC= -23.842699656378 LO= -598.874899617653 NL= 17.366104884582 EW= 210.582171314058 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4928 124 1 29 ---- TOTAL ENERGY FOR 4928 -TH ITER= -78.605247591616 edel = -0.134330D-07 : SOLVER = SUBMAT + RMM3 KI= 30.027186303401 HA= 286.135870748294 XC= -23.842691890993 LO= -598.873880866140 NL= 17.366096799765 EW= 210.582171314058 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4929 124 1 30 ---- TOTAL ENERGY FOR 4929 -TH ITER= -78.605247599740 edel = -0.812388D-08 : SOLVER = SUBMAT + RMM3 KI= 30.027172779424 HA= 286.135734161630 XC= -23.842686362474 LO= -598.873726173420 NL= 17.366086681042 EW= 210.582171314058 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4930 124 1 31 ---- TOTAL ENERGY FOR 4930 -TH ITER= -78.605247604315 edel = -0.457540D-08 : SOLVER = SUBMAT + RMM3 KI= 30.027174480661 HA= 286.135593299166 XC= -23.842687271685 LO= -598.873588786932 NL= 17.366089360419 EW= 210.582171314058 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4931 124 1 32 ---- TOTAL ENERGY FOR 4931 -TH ITER= -78.605247606534 edel = -0.221922D-08 : SOLVER = SUBMAT + RMM3 KI= 30.027173563691 HA= 286.135700848014 XC= -23.842686633542 LO= -598.873696525059 NL= 17.366089826303 EW= 210.582171314058 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4932 124 1 33 ---- TOTAL ENERGY FOR 4932 -TH ITER= -78.605247608036 edel = -0.150135D-08 : SOLVER = SUBMAT + RMM3 KI= 30.027175448669 HA= 286.135647814722 XC= -23.842687416261 LO= -598.873645336238 NL= 17.366090567014 EW= 210.582171314058 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1501D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.988241658796D-03 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 4932 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 2 8.414858 5.411152 10.615971 0.000208 0.000000 0.000966 0.000988 !forc 2 12 5.764789 1.803717 35.289574 -0.000208 0.000000 -0.000966 0.000988 !forc 3 4 10.477006 1.803717 9.121344 -0.000083 0.000000 0.000866 0.000870 !forc 4 14 3.702641 5.411152 36.784202 0.000083 0.000000 -0.000866 0.000870 !forc 5 1 4.298627 5.411152 12.036538 0.000122 0.000000 0.000712 0.000722 !forc 6 11 9.881019 1.803717 33.869007 -0.000122 0.000000 -0.000712 0.000722 !forc 7 13 10.365845 5.411152 36.604070 0.000079 0.000000 -0.000709 0.000713 !forc 8 3 3.813801 1.803717 9.301475 -0.000079 0.000000 0.000709 0.000713 !forc 9 5 0.069149 1.803717 6.846140 -0.000191 0.000000 0.000541 0.000574 !forc 10 15 -0.133171 5.411152 39.078521 0.000191 0.000000 -0.000541 0.000574 STRESS TENSOR KI 0.0042155151 -0.0000000000 0.0000090772 -0.0000000000 0.0042240600 -0.0000000000 0.0000090772 -0.0000000000 0.0042851663 STRESS TENSOR G1 -0.0004184569 0.0000000000 -0.0000044576 0.0000000000 -0.0004167659 -0.0000000000 -0.0000044576 -0.0000000000 -0.0004285883 STRESS TENSOR G2 0.0002964956 -0.0000000000 0.0000029567 -0.0000000000 0.0002964018 0.0000000000 0.0000029567 0.0000000000 0.0003026222 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014257670 0.0000000000 0.0000000000 0.0000000000 -0.0014257670 -0.0000000000 0.0000000000 -0.0000000000 -0.0014257670 STRESS TENSOR XC -0.0015477282 0.0000000000 -0.0000015009 0.0000000000 -0.0015461311 -0.0000000000 -0.0000015009 -0.0000000000 -0.0015517331 STRESS TENSOR LO -0.1224916124 0.0000000000 0.0010211835 0.0000000000 -0.1243975196 -0.0000000000 0.0010211835 -0.0000000000 0.1180995375 STRESS TENSOR HA 0.0591248636 -0.0000000000 -0.0003311054 -0.0000000000 0.0599227818 0.0000000000 -0.0003311054 0.0000000000 -0.0584191864 STRESS TENSOR NL 0.0051610323 -0.0000000000 -0.0000517502 -0.0000000000 0.0051634345 -0.0000000000 -0.0000517502 -0.0000000000 0.0051299023 STRESS TENSOR EW 0.0555376140 -0.0000000000 -0.0006456670 -0.0000000000 0.0566276011 0.0000000000 -0.0006456670 0.0000000000 -0.0675455725 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000003157 0.0000000000 0.0000002373 0.0000000000 -0.0000057732 0.0000000000 0.0000002373 0.0000000000 -0.0000018859 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000003157 0.0000000000 0.0000002373 0.0000000000 -0.0000057732 0.0000000000 0.0000002373 0.0000000000 -0.0000018859 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.29862712 5.41115228 12.03653820 0.3029707 0.7500000 0.2622192 !ion 2 8.41485787 5.41115228 10.61597099 0.5918189 0.7500000 0.2314069 !ion 3 3.81380134 1.80371743 9.30147474 0.2686650 0.2500000 0.2026495 !ion 4 10.47700554 1.80371743 9.12134359 0.7364494 0.2500000 0.1989219 !ion 5 0.06914872 1.80371743 6.84613961 0.0055248 0.2500000 0.1490756 !ion 6 6.99275681 1.80371743 6.17578813 0.4915433 0.2500000 0.1346811 !ion 7 0.00426864 5.41115228 4.20180098 0.0007109 0.7500000 0.0914936 !ion 8 7.13542968 5.41115228 3.60542726 0.5013083 0.7500000 0.0787161 !ion 9 3.37523419 5.41115228 1.28941652 0.2370905 0.7500000 0.0281755 !ion 10 10.88382597 5.41115228 1.28180040 0.7642436 0.7500000 0.0282290 !ion 11 9.88101944 1.80371743 33.86900702 0.6970293 0.2500000 0.7377808 !ion 12 5.76478868 1.80371743 35.28957424 0.4081811 0.2500000 0.7685931 !ion 13 10.36584522 5.41115228 36.60407048 0.7313350 0.7500000 0.7973505 !ion 14 3.70264101 5.41115228 36.78420164 0.2635506 0.7500000 0.8010781 !ion 15 -0.13317134 5.41115228 39.07852075 -0.0055248 0.7500000 0.8509244 !ion 16 7.18688974 5.41115228 39.72975709 0.5084567 0.7500000 0.8653189 !ion 17 -0.06829125 1.80371743 41.72285938 -0.0007109 0.2500000 0.9085064 !ion 18 7.04421687 1.80371743 42.30011796 0.4986917 0.2500000 0.9212839 !ion 19 10.80441237 1.80371743 44.61612871 0.7629095 0.2500000 0.9718245 !ion 20 3.29582058 1.80371743 44.62374483 0.2357564 0.2500000 0.9717710 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05817438 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.005516 0.016260 0.023350 0.070660 0.082131 0.098514 ik = 2 0.029383 0.042238 0.048812 0.097971 0.099255 0.129344 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.04000 8 2 3 11 betar_dot_Psi 0.03000 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02600 36 4 5 26 m_Force_term_drv_of_flmt 0.01500 1 5 6 16 evolve_WFs_in_subspace 0.01400 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00600 2 8 9 10 modified_gram_schmidt 0.00400 2 9 10 25 m_CD_mix_pulay 0.00200 1 10 11 30 m_CD_wd_chgq 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.302971 0.750000 0.262219 4.2986 5.4112 12.0365 1 1 1 !** 2 0.591819 0.750000 0.231407 8.4149 5.4112 10.6160 1 1 1 !** 3 0.268665 0.250000 0.202650 3.8138 1.8037 9.3015 1 1 1 !** 4 0.736449 0.250000 0.198922 10.4770 1.8037 9.1213 1 1 1 !** 5 0.005525 0.250000 0.149076 0.0691 1.8037 6.8461 1 1 1 !** 6 0.491543 0.250000 0.134681 6.9928 1.8037 6.1758 1 1 1 !** 7 0.000711 0.750000 0.091494 0.0043 5.4112 4.2018 1 1 1 !** 8 0.501308 0.750000 0.078716 7.1354 5.4112 3.6054 1 1 1 !** 9 0.237090 0.750000 0.028175 3.3752 5.4112 1.2894 1 1 1 !** 10 0.764244 0.750000 0.028229 10.8838 5.4112 1.2818 1 1 1 !** 11 0.697029 0.250000 0.737781 9.8810 1.8037 33.8690 1 1 1 !** 12 0.408181 0.250000 0.768593 5.7648 1.8037 35.2896 1 1 1 !** 13 0.731335 0.750000 0.797350 10.3658 5.4112 36.6041 1 1 1 !** 14 0.263551 0.750000 0.801078 3.7026 5.4112 36.7842 1 1 1 !** 15 -0.005525 0.750000 0.850924 -0.1332 5.4112 39.0785 1 1 1 !** 16 0.508457 0.750000 0.865319 7.1869 5.4112 39.7298 1 1 1 !** 17 -0.000711 0.250000 0.908506 -0.0683 1.8037 41.7229 1 1 1 !** 18 0.498692 0.250000 0.921284 7.0442 1.8037 42.3001 1 1 1 !** 19 0.762910 0.250000 0.971825 10.8044 1.8037 44.6161 1 1 1 !** 20 0.235756 0.250000 0.971771 3.2958 1.8037 44.6237 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2436691711 -0.0000000000 -0.0191151306 b_vector 0.0000000000 7.2148697098 -0.0000000000 c_vector -0.0640226160 0.0000000000 45.9246603559 -- stress tensor obtained from iteration_unit_cell 124 -- -0.0000003157 0.0000000000 0.0000002373 0.0000000000 -0.0000057732 0.0000000000 0.0000002373 0.0000000000 -0.0000018859 -- current cps and pos -- 4.2986271160 5.4111522824 12.0365382038 0.3029707462 0.7500000000 0.2622192399 8.4148578735 5.4111522824 10.6159709868 0.5918189371 0.7500000000 0.2314069086 3.8138013358 1.8037174275 9.3014747426 0.2686650077 0.2500000000 0.2026495185 10.4770055427 1.8037174275 9.1213435856 0.7364493599 0.2500000000 0.1989219047 0.0691487235 1.8037174275 6.8461396081 0.0055247655 0.2500000000 0.1490755764 6.9927568130 1.8037174275 6.1757881332 0.4915432509 0.2500000000 0.1346811059 0.0042686378 5.4111522824 4.2018009809 0.0007109334 0.7500000000 0.0914936450 7.1354296823 5.4111522824 3.6054272614 0.5013082800 0.7500000000 0.0787160930 3.3752341881 5.4111522824 1.2894165168 0.2370904585 0.7500000000 0.0281754622 10.8838259740 5.4111522824 1.2818003997 0.7642436187 0.7500000000 0.0282290387 9.8810194390 1.8037174275 33.8690070215 0.6970292538 0.2500000000 0.7377807601 5.7647886816 1.8037174275 35.2895742385 0.4081810629 0.2500000000 0.7685930914 10.3658452192 5.4111522824 36.6040704828 0.7313349923 0.7500000000 0.7973504815 3.7026410123 5.4111522824 36.7842016398 0.2635506401 0.7500000000 0.8010780953 -0.1331713395 5.4111522824 39.0785207479 -0.0055247655 0.7500000000 0.8509244236 7.1868897420 5.4111522824 39.7297570922 0.5084567491 0.7500000000 0.8653188941 -0.0682912538 1.8037174275 41.7228593750 -0.0007109334 0.2500000000 0.9085063550 7.0442168728 1.8037174275 42.3001179640 0.4986917200 0.2500000000 0.9212839070 10.8044123670 1.8037174275 44.6161287086 0.7629095415 0.2500000000 0.9718245378 3.2958205811 1.8037174275 44.6237448257 0.2357563813 0.2500000000 0.9717709613 -- max. stress : 0.0000057732 -- -- force acting on the unit cell -- a_vector -0.0000045013 0.0000000000 0.0000034166 b_vector -0.0000000000 -0.0000416531 0.0000000000 c_vector 0.0000109197 -0.0000000000 -0.0000866248 !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0006550716 -0.0000000000 -0.0003424810 b_vector 0.0000000000 0.0009448888 -0.0000000000 c_vector -0.0011027999 -0.0000000000 -0.0076179779 max: 0.0076179779 -- new lattice -- a_vector 14.2430140995 -0.0000000000 -0.0194576116 b_vector 0.0000000000 7.2158145987 -0.0000000000 c_vector -0.0651254159 0.0000000000 45.9170423781 -- new cps and pos -- 4.2981394732 5.4118609490 12.0344368617 0.3029707462 0.7500000000 0.2622192399 8.4142149942 5.4118609490 10.6140054474 0.5918189371 0.7500000000 0.2314069086 3.8134018592 1.8039536497 9.2998389504 0.2686650077 0.2500000000 0.2026495185 10.4763037446 1.8039536497 9.1195759830 0.7364493599 0.2500000000 0.1989219047 0.0689807038 1.8039536497 6.8450020615 0.0055247655 0.2500000000 0.1490755764 6.9922862907 1.8039536497 6.1745937913 0.4915432509 0.2500000000 0.1346811059 0.0041672730 5.4118609490 4.2011037409 0.0007109334 0.7500000000 0.0914936450 7.1350144813 5.4118609490 3.6046559154 0.5013082800 0.7500000000 0.0787160930 3.3750478050 5.4118609490 1.2891206777 0.2370904585 0.7500000000 0.0281754622 10.8832942087 5.4118609490 1.2813236126 0.7642436187 0.7500000000 0.0282290387 9.8797492104 1.8039536497 33.8631479048 0.6970292538 0.2500000000 0.7377807601 5.7636736894 1.8039536497 35.2835793191 0.4081810629 0.2500000000 0.7685930914 10.3644868244 5.4118609490 36.5977458161 0.7313349923 0.7500000000 0.7973504815 3.7015849390 5.4118609490 36.7780087835 0.2635506401 0.7500000000 0.8010780953 -0.1341061197 5.4118609490 39.0720403166 -0.0055247655 0.7500000000 0.8509244236 7.1856023929 5.4118609490 39.7229909752 0.5084567491 0.7500000000 0.8653188941 -0.0692926888 1.8039536497 41.7159386372 -0.0007109334 0.2500000000 0.9085063550 7.0428742022 1.8039536497 42.2929288511 0.4986917200 0.2500000000 0.9212839070 10.8028408786 1.8039536497 44.6084640888 0.7629095415 0.2500000000 0.9718245378 3.2945944749 1.8039536497 44.6162611539 0.2357563813 0.2500000000 0.9717709613 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4411 0.0000 0.0002 14.2430 0.0000 -0.0651 0.0000 0.8708 0.0000 -0.0000 7.2158 0.0000 0.0006 -0.0000 0.1368 -0.0195 -0.0000 45.9170 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.24303 a2= 7.21581 a3= 45.91709 a.u. a = 90.00000 b = 90.15954 g = 90.00000 deg. axis angle 19.11676 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4411 0.0000 0.0002 14.2430 0.0000 -0.0651 0.0000 0.8708 0.0000 -0.0000 7.2158 0.0000 0.0006 -0.0000 0.1368 -0.0195 -0.0000 45.9170 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.298139473 5.411860949 12.034436862 0.000000000 2 8.414214994 5.411860949 10.614005447 0.000000000 3 3.813401859 1.803953650 9.299838950 0.000000000 4 10.476303745 1.803953650 9.119575983 0.000000000 5 0.068980704 1.803953650 6.845002062 0.000000000 6 6.992286291 1.803953650 6.174593791 0.000000000 7 0.004167273 5.411860949 4.201103741 0.000000000 8 7.135014481 5.411860949 3.604655915 0.000000000 9 3.375047805 5.411860949 1.289120678 0.000000000 10 10.883294209 5.411860949 1.281323613 0.000000000 11 9.879749210 1.803953650 33.863147905 0.000000000 12 5.763673689 1.803953650 35.283579319 0.000000000 13 10.364486824 5.411860949 36.597745816 0.000000000 14 3.701584939 5.411860949 36.778008784 0.000000000 15 -0.134106120 5.411860949 39.072040317 0.000000000 16 7.185602393 5.411860949 39.722990975 0.000000000 17 -0.069292689 1.803953650 41.715938637 0.000000000 18 7.042874202 1.803953650 42.292928851 0.000000000 19 10.802840879 1.803953650 44.608464089 0.000000000 20 3.294594475 1.803953650 44.616261154 0.000000000 === Symmetrized internal coordinates === 1 0.302970746 0.750000000 0.262219240 2 0.591818937 0.750000000 0.231406909 3 0.268665008 0.250000000 0.202649519 4 0.736449360 0.250000000 0.198921905 5 0.005524765 0.250000000 0.149075576 6 0.491543251 0.250000000 0.134681106 7 0.000710933 0.750000000 0.091493645 8 0.501308280 0.750000000 0.078716093 9 0.237090459 0.750000000 0.028175462 10 0.764243619 0.750000000 0.028229039 11 0.697029254 0.250000000 0.737780760 12 0.408181063 0.250000000 0.768593091 13 0.731334992 0.750000000 0.797350481 14 0.263550640 0.750000000 0.801078095 15 -0.005524765 0.750000000 0.850924424 16 0.508456749 0.750000000 0.865318894 17 -0.000710933 0.250000000 0.908506355 18 0.498691720 0.250000000 0.921283907 19 0.762909541 0.250000000 0.971824538 20 0.235756381 0.250000000 0.971770961 === Lattice parameters === a ,b ,c = 14.24302739 7.21581460 45.91708856 Bohr alpha,beta,gamma = 90.00000000 90.15953678 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 3.6079 0.0000 1.0000 0.0000 0.5000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 3.6079 -0.0000 -1.0000 -0.0000 0.5000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 59 KNXP,KNYP,KNZP = 19 10 59 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 59 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5109 40775 40775 !pwBS kgp_reduced = 40775 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40775 !kgp = 40775 !kgp_reduced = 40775 !|| ista_kngp, iend_kngp = 1, 2039, mp_kngp = 2039, kngp = 40775 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 794 n_rGpv = 19 10 59 mmdim = 38 20 118 !pwBS: g_list size = 38 20 118 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 81980672 136223424 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 54193728 99318592 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3265 0.0683 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1088 0.0683 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5131 5131 6359 !# JJT(=sum(iba)) = 10206 MEAN GRV = 3.99966173 !# pwbs kg_gamma = 0 ! iba( 1) = 5075, nbase( 5075, 1) = 6359 ! iba( 2) = 5131, nbase( 5131, 2) = 5771 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2039, mp_kgpm = 2039, kgpm = 40775 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5075 <> !|| ik = 2 iba( 2) = 5131 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002023249506 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2023249506D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40775 newldg = 13551 Ewald sum = 0.210506203356D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.88300 1 1 2 8 m_XC_cal_potential 0.08900 4 2 3 15 m_ES_Vnonlocal_W 0.04000 8 3 4 11 betar_dot_Psi 0.03400 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03000 42 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01500 1 7 8 16 evolve_WFs_in_subspace 0.01400 2 8 9 4 m_PP_local_part 0.01300 1 9 10 12 energy_eigen_values 0.01100 4 10 11 10 modified_gram_schmidt 0.00700 4 11 12 22 m_CD_softpart 0.00700 1 12 13 25 m_CD_mix_pulay 0.00200 1 13 14 6 m_IS_structure_factor 0.00100 1 14 15 30 m_CD_wd_chgq 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 4933 125 1 1 ---- TOTAL ENERGY FOR 4933 -TH ITER= -47.590958500425 edel = 0.310143D+02 : SOLVER = SUBMAT + PKOSUGI KI= 50.871465756401 HA= 211.613981099455 XC= -21.835693580961 LO= -516.029816506312 NL= 17.283478768698 EW= 210.506203355879 PC= 0.000000000000 EN= -0.000577393584 PHYSICALLY CORRECT ENERGY = -47.590669803633 ### Warning(4202): Number of <> = 841, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 4933) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06100 23.46 6 1 2 17 decide_correction_vector 0.05500 21.15 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04100 15.77 54 3 4 20 prepare_Hloc_phi 0.04000 15.38 6 4 5 15 m_ES_Vnonlocal_W 0.03800 14.62 8 5 6 8 m_XC_cal_potential 0.02400 9.23 2 6 7 11 betar_dot_Psi 0.02200 8.46 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.77 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.62 6 9 10 22 m_CD_softpart 0.00700 2.69 1 10 Total cputime of ( 4933 )-th iteration 0.26000 / 1070.884 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4934 125 1 2 ---- TOTAL ENERGY FOR 4934 -TH ITER= -76.057900018944 edel = -0.284669D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.754407769637 HA= 305.035972210865 XC= -24.270888326146 LO= -620.906573656223 NL= 20.822978627043 EW= 210.506203355879 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 17, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4935 125 1 3 ---- TOTAL ENERGY FOR 4935 -TH ITER= -77.716840029766 edel = -0.165894D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.659283033780 HA= 304.417577387626 XC= -24.383125881190 LO= -619.596742245758 NL= 19.679964319898 EW= 210.506203355879 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4936 125 1 4 ---- TOTAL ENERGY FOR 4936 -TH ITER= -78.164961976433 edel = -0.448122D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.202452143443 HA= 301.020158812323 XC= -24.271846233008 LO= -615.540718074462 NL= 18.918788019394 EW= 210.506203355879 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4937 125 1 5 ---- TOTAL ENERGY FOR 4937 -TH ITER= -78.436801761593 edel = -0.271840D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.314365543495 HA= 296.293205799903 XC= -23.954935390393 LO= -609.233240494034 NL= 17.637599423558 EW= 210.506203355879 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4938 125 1 6 ---- TOTAL ENERGY FOR 4938 -TH ITER= -78.463666484216 edel = -0.268647D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.313812725670 HA= 295.701898680722 XC= -23.951915905904 LO= -608.628541434811 NL= 17.594876094230 EW= 210.506203355879 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4939 125 1 7 ---- TOTAL ENERGY FOR 4939 -TH ITER= -78.519392207182 edel = -0.557257D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.287309836584 HA= 293.646974056714 XC= -23.942719393131 LO= -606.495083593402 NL= 17.477923530174 EW= 210.506203355879 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4940 125 1 8 ---- TOTAL ENERGY FOR 4940 -TH ITER= -78.534300326571 edel = -0.149081D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.252385504254 HA= 292.981817242696 XC= -23.929700656678 LO= -605.789214761824 NL= 17.444208989102 EW= 210.506203355879 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 80, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4941 125 1 9 ---- TOTAL ENERGY FOR 4941 -TH ITER= -78.575894457855 edel = -0.415941D-01 : SOLVER = SUBMAT + RMM3 KI= 30.168938268755 HA= 290.396881239665 XC= -23.897767144896 LO= -603.176794317660 NL= 17.426644140402 EW= 210.506203355879 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1057, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 4941) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03400 21.12 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02900 18.01 36 2 3 8 m_XC_cal_potential 0.02400 14.91 2 3 4 11 betar_dot_Psi 0.02200 13.66 10 4 5 16 evolve_WFs_in_subspace 0.01600 9.94 2 5 6 10 modified_gram_schmidt 0.01300 8.07 2 6 7 22 m_CD_softpart 0.00700 4.35 1 7 8 12 energy_eigen_values 0.00600 3.73 2 8 9 25 m_CD_mix_pulay 0.00100 0.62 1 9 Total cputime of ( 4941 )-th iteration 0.16100 / 1072.870 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4942 125 1 10 ---- TOTAL ENERGY FOR 4942 -TH ITER= -78.588557886553 edel = -0.126634D-01 : SOLVER = SUBMAT + RMM3 KI= 30.126438523138 HA= 289.080309543077 XC= -23.882305882387 LO= -601.827981575012 NL= 17.408778148752 EW= 210.506203355879 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 209, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4943 125 1 11 ---- TOTAL ENERGY FOR 4943 -TH ITER= -78.590597389810 edel = -0.203950D-02 : SOLVER = SUBMAT + RMM3 KI= 30.128379685990 HA= 289.178956038072 XC= -23.882453532993 LO= -601.928491349382 NL= 17.406808412625 EW= 210.506203355879 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2782, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4944 125 1 12 ---- TOTAL ENERGY FOR 4944 -TH ITER= -78.595106196417 edel = -0.450881D-02 : SOLVER = SUBMAT + RMM3 KI= 30.108017306611 HA= 288.111411390566 XC= -23.873977684544 LO= -600.840873185246 NL= 17.394112620317 EW= 210.506203355879 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3942, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4945 125 1 13 ---- TOTAL ENERGY FOR 4945 -TH ITER= -78.603225495829 edel = -0.811930D-02 : SOLVER = SUBMAT + RMM3 KI= 30.076150847957 HA= 286.727963593381 XC= -23.861495384177 LO= -599.440368228039 NL= 17.388320319171 EW= 210.506203355879 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4477, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4946 125 1 14 ---- TOTAL ENERGY FOR 4946 -TH ITER= -78.604367920393 edel = -0.114242D-02 : SOLVER = SUBMAT + RMM3 KI= 30.054638587727 HA= 285.935337999302 XC= -23.852133176225 LO= -598.629393292950 NL= 17.380978605873 EW= 210.506203355879 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3601, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4947 125 1 15 ---- TOTAL ENERGY FOR 4947 -TH ITER= -78.604584817898 edel = -0.216898D-03 : SOLVER = SUBMAT + RMM3 KI= 30.028414739270 HA= 285.797942961138 XC= -23.842506722795 LO= -598.457822227884 NL= 17.363183076494 EW= 210.506203355879 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2530, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4948 125 1 16 ---- TOTAL ENERGY FOR 4948 -TH ITER= -78.604700839296 edel = -0.116021D-03 : SOLVER = SUBMAT + RMM3 KI= 30.029141085463 HA= 286.069284639768 XC= -23.843255746905 LO= -598.733583866070 NL= 17.367509692569 EW= 210.506203355879 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4949 125 1 17 ---- TOTAL ENERGY FOR 4949 -TH ITER= -78.605040634431 edel = -0.339795D-03 : SOLVER = SUBMAT + RMM3 KI= 30.034660347687 HA= 286.337979661766 XC= -23.845878561383 LO= -599.005666204885 NL= 17.367660766505 EW= 210.506203355879 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4950 125 1 18 ---- TOTAL ENERGY FOR 4950 -TH ITER= -78.605060795233 edel = -0.201608D-04 : SOLVER = SUBMAT + RMM3 KI= 30.034908584691 HA= 286.351328064051 XC= -23.845871002463 LO= -599.019881028171 NL= 17.368251230781 EW= 210.506203355879 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4951 125 1 19 ---- TOTAL ENERGY FOR 4951 -TH ITER= -78.605236043628 edel = -0.175248D-03 : SOLVER = SUBMAT + RMM3 KI= 30.029190035224 HA= 286.143703820858 XC= -23.843510633422 LO= -598.806972475272 NL= 17.366149853106 EW= 210.506203355879 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4952 125 1 20 ---- TOTAL ENERGY FOR 4952 -TH ITER= -78.605250193147 edel = -0.141495D-04 : SOLVER = SUBMAT + RMM3 KI= 30.028280789118 HA= 286.082118543221 XC= -23.843151643028 LO= -598.744720151047 NL= 17.366018912711 EW= 210.506203355879 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4953 125 1 21 ---- TOTAL ENERGY FOR 4953 -TH ITER= -78.605250702624 edel = -0.509477D-06 : SOLVER = SUBMAT + RMM3 KI= 30.027409797077 HA= 286.031711637052 XC= -23.842776890903 LO= -598.693601669508 NL= 17.365803067779 EW= 210.506203355879 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4954 125 1 22 ---- TOTAL ENERGY FOR 4954 -TH ITER= -78.605251324001 edel = -0.621376D-06 : SOLVER = SUBMAT + RMM3 KI= 30.027400426078 HA= 286.027595305490 XC= -23.842767014496 LO= -598.689583326079 NL= 17.365899929128 EW= 210.506203355879 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4955 125 1 23 ---- TOTAL ENERGY FOR 4955 -TH ITER= -78.605253372518 edel = -0.204852D-05 : SOLVER = SUBMAT + RMM3 KI= 30.027707868984 HA= 286.040383210670 XC= -23.842890995001 LO= -598.702683300450 NL= 17.366026487399 EW= 210.506203355879 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4956 125 1 24 ---- TOTAL ENERGY FOR 4956 -TH ITER= -78.605254043543 edel = -0.671025D-06 : SOLVER = SUBMAT + RMM3 KI= 30.027888784014 HA= 286.045907553636 XC= -23.842961093846 LO= -598.708428464624 NL= 17.366135821398 EW= 210.506203355879 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4957 125 1 25 ---- TOTAL ENERGY FOR 4957 -TH ITER= -78.605254540172 edel = -0.496629D-06 : SOLVER = SUBMAT + RMM3 KI= 30.027974055030 HA= 286.055787916073 XC= -23.842993613461 LO= -598.718346932700 NL= 17.366120679007 EW= 210.506203355879 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4958 125 1 26 ---- TOTAL ENERGY FOR 4958 -TH ITER= -78.605254575533 edel = -0.353608D-07 : SOLVER = SUBMAT + RMM3 KI= 30.028192327847 HA= 286.067743535797 XC= -23.843076785788 LO= -598.730536772451 NL= 17.366219763184 EW= 210.506203355879 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4959 125 1 27 ---- TOTAL ENERGY FOR 4959 -TH ITER= -78.605254667873 edel = -0.923400D-07 : SOLVER = SUBMAT + RMM3 KI= 30.028147913013 HA= 286.063392258715 XC= -23.843057169623 LO= -598.726127762057 NL= 17.366186736201 EW= 210.506203355879 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4960 125 1 28 ---- TOTAL ENERGY FOR 4960 -TH ITER= -78.605254701196 edel = -0.333230D-07 : SOLVER = SUBMAT + RMM3 KI= 30.028135454126 HA= 286.063756359501 XC= -23.843052293251 LO= -598.726477432265 NL= 17.366179854814 EW= 210.506203355879 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4961 125 1 29 ---- TOTAL ENERGY FOR 4961 -TH ITER= -78.605254741990 edel = -0.407946D-07 : SOLVER = SUBMAT + RMM3 KI= 30.028066479052 HA= 286.061539901002 XC= -23.843024975321 LO= -598.724185785589 NL= 17.366146282987 EW= 210.506203355879 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4962 125 1 30 ---- TOTAL ENERGY FOR 4962 -TH ITER= -78.605254751631 edel = -0.964046D-08 : SOLVER = SUBMAT + RMM3 KI= 30.028047052305 HA= 286.060735780679 XC= -23.843017100788 LO= -598.723366748395 NL= 17.366142908690 EW= 210.506203355879 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4963 125 1 31 ---- TOTAL ENERGY FOR 4963 -TH ITER= -78.605254765406 edel = -0.137747D-07 : SOLVER = SUBMAT + RMM3 KI= 30.028057204558 HA= 286.060794233587 XC= -23.843020727004 LO= -598.723435988448 NL= 17.366147156023 EW= 210.506203355879 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4964 125 1 32 ---- TOTAL ENERGY FOR 4964 -TH ITER= -78.605254769026 edel = -0.362039D-08 : SOLVER = SUBMAT + RMM3 KI= 30.028058535178 HA= 286.060588801154 XC= -23.843021028427 LO= -598.723232781305 NL= 17.366148348496 EW= 210.506203355879 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4965 125 1 33 ---- TOTAL ENERGY FOR 4965 -TH ITER= -78.605254771540 edel = -0.251390D-08 : SOLVER = SUBMAT + RMM3 KI= 30.028049412180 HA= 286.060331049113 XC= -23.843017297529 LO= -598.722963704929 NL= 17.366142413747 EW= 210.506203355879 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4966 125 1 34 ---- TOTAL ENERGY FOR 4966 -TH ITER= -78.605254773386 edel = -0.184579D-08 : SOLVER = SUBMAT + RMM3 KI= 30.028049848879 HA= 286.060430909517 XC= -23.843017436733 LO= -598.723064164950 NL= 17.366142714023 EW= 210.506203355879 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1846D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 4966 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 2 8.414215 5.411861 10.614005 0.000235 0.000000 0.000976 0.001004 !forc 2 12 5.763674 1.803954 35.283579 -0.000235 0.000000 -0.000976 0.001004 !forc 3 4 10.476304 1.803954 9.119576 -0.000090 0.000000 0.000912 0.000916 !forc 4 14 3.701585 5.411861 36.778009 0.000090 0.000000 -0.000912 0.000916 !forc 5 13 10.364487 5.411861 36.597746 0.000081 0.000000 -0.000746 0.000751 !forc 6 3 3.813402 1.803954 9.299839 -0.000081 0.000000 0.000746 0.000751 !forc 7 11 9.879749 1.803954 33.863148 -0.000122 0.000000 -0.000723 0.000734 !forc 8 1 4.298139 5.411861 12.034437 0.000122 0.000000 0.000723 0.000734 !forc 9 5 0.068981 1.803954 6.845002 -0.000202 0.000000 0.000521 0.000558 !forc 10 15 -0.134106 5.411861 39.072040 0.000202 0.000000 -0.000521 0.000558 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 40775 newldg = 13551 Ewald sum = 0.210305666669D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 4966) >> no id subroutine name time(sec) r(%) count no(2) 1 13 m_ES_WF_in_Rspace(1) 0.03600 17.31 42 1 2 8 m_XC_cal_potential 0.03500 16.83 3 2 3 15 m_ES_Vnonlocal_W 0.03400 16.35 8 3 4 11 betar_dot_Psi 0.02700 12.98 12 4 5 10 modified_gram_schmidt 0.01700 8.17 4 5 6 16 evolve_WFs_in_subspace 0.01600 7.69 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 7.69 1 7 8 12 energy_eigen_values 0.01200 5.77 4 8 9 22 m_CD_softpart 0.00700 3.37 1 9 10 25 m_CD_mix_pulay 0.00200 0.96 1 10 Total cputime of ( 4966 )-th iteration 0.20800 / 1076.950 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4967 125 2 1 ---- TOTAL ENERGY FOR 4967 -TH ITER= -78.605280160101 edel = -0.253867D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.025092041511 HA= 285.859131135911 XC= -23.841769021408 LO= -598.318563121078 NL= 17.365162135877 EW= 210.305666669087 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 4967) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06200 23.66 6 1 2 17 decide_correction_vector 0.05700 21.76 6 2 3 20 prepare_Hloc_phi 0.04000 15.27 6 3 4 13 m_ES_WF_in_Rspace(1) 0.03900 14.89 54 4 5 15 m_ES_Vnonlocal_W 0.03700 14.12 8 5 6 11 betar_dot_Psi 0.02300 8.78 10 6 7 8 m_XC_cal_potential 0.02300 8.78 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.73 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.58 6 9 10 22 m_CD_softpart 0.00800 3.05 1 10 Total cputime of ( 4967 )-th iteration 0.26200 / 1077.211 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4968 125 2 2 ---- TOTAL ENERGY FOR 4968 -TH ITER= -78.605280189689 edel = -0.295881D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.024986839689 HA= 285.851132473888 XC= -23.841735586323 LO= -598.310600972558 NL= 17.365270386527 EW= 210.305666669087 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4969 125 2 3 ---- TOTAL ENERGY FOR 4969 -TH ITER= -78.605280312577 edel = -0.122888D-06 : SOLVER = SUBMAT + RMM3 KI= 30.025037349296 HA= 285.853838891176 XC= -23.841759043987 LO= -598.313373423177 NL= 17.365309245028 EW= 210.305666669087 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 4969) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03400 21.25 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02600 16.25 36 2 3 11 betar_dot_Psi 0.02500 15.62 10 3 4 8 m_XC_cal_potential 0.02400 15.00 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.38 2 5 6 10 modified_gram_schmidt 0.01300 8.12 2 6 7 22 m_CD_softpart 0.00700 4.38 1 7 8 12 energy_eigen_values 0.00500 3.12 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 4969 )-th iteration 0.16000 / 1077.632 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4970 125 2 4 ---- TOTAL ENERGY FOR 4970 -TH ITER= -78.605280395379 edel = -0.828017D-07 : SOLVER = SUBMAT + RMM3 KI= 30.025076912165 HA= 285.856626332472 XC= -23.841773083007 LO= -598.316204123294 NL= 17.365326897199 EW= 210.305666669087 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4971 125 2 5 ---- TOTAL ENERGY FOR 4971 -TH ITER= -78.605280455422 edel = -0.600430D-07 : SOLVER = SUBMAT + RMM3 KI= 30.025148076945 HA= 285.862138920031 XC= -23.841800563689 LO= -598.321804894433 NL= 17.365371336636 EW= 210.305666669087 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 4971) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03500 20.35 8 1 2 8 m_XC_cal_potential 0.03400 19.77 2 2 3 13 m_ES_WF_in_Rspace(1) 0.03000 17.44 36 3 4 11 betar_dot_Psi 0.02100 12.21 10 4 5 16 evolve_WFs_in_subspace 0.01600 9.30 2 5 6 10 modified_gram_schmidt 0.01400 8.14 2 6 7 22 m_CD_softpart 0.00700 4.07 1 7 8 12 energy_eigen_values 0.00600 3.49 2 8 9 23 m_CD_hardpart 0.00100 0.58 1 9 Total cputime of ( 4971 )-th iteration 0.17200 / 1077.965 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4972 125 2 6 ---- TOTAL ENERGY FOR 4972 -TH ITER= -78.605280457893 edel = -0.247172D-08 : SOLVER = SUBMAT + RMM3 KI= 30.025143863854 HA= 285.862074676796 XC= -23.841797755522 LO= -598.321739924096 NL= 17.365372011987 EW= 210.305666669087 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4973 125 2 7 ---- TOTAL ENERGY FOR 4973 -TH ITER= -78.605280458172 edel = -0.278433D-09 : SOLVER = SUBMAT + RMM3 KI= 30.025145195076 HA= 285.862178210551 XC= -23.841797803175 LO= -598.321849720972 NL= 17.365376991262 EW= 210.305666669087 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.2784D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.969753809854D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 4973 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 2 8.415039 5.411861 10.617421 0.000163 0.000000 0.000956 0.000970 !forc 2 12 5.762850 1.803954 35.280164 -0.000163 0.000000 -0.000956 0.000970 !forc 3 4 10.475990 1.803954 9.122768 -0.000063 0.000000 0.000796 0.000798 !forc 4 14 3.701899 5.411861 36.774817 0.000063 0.000000 -0.000796 0.000798 !forc 5 1 4.298567 5.411861 12.036969 0.000111 0.000000 0.000709 0.000718 !forc 6 11 9.879321 1.803954 33.860616 -0.000111 0.000000 -0.000709 0.000718 !forc 7 13 10.364770 5.411861 36.595133 0.000062 0.000000 -0.000664 0.000667 !forc 8 3 3.813119 1.803954 9.302451 -0.000062 0.000000 0.000664 0.000667 !forc 9 5 0.068273 1.803954 6.846824 -0.000161 0.000000 0.000568 0.000590 !forc 10 15 -0.133399 5.411861 39.070218 0.000161 0.000000 -0.000568 0.000590 STRESS TENSOR KI 0.0042159428 0.0000000000 0.0000090964 0.0000000000 0.0042238291 0.0000000000 0.0000090964 0.0000000000 0.0042851398 STRESS TENSOR G1 -0.0004185293 -0.0000000000 -0.0000044590 -0.0000000000 -0.0004168278 -0.0000000000 -0.0000044590 -0.0000000000 -0.0004286537 STRESS TENSOR G2 0.0002965429 0.0000000000 0.0000029579 0.0000000000 0.0002964411 0.0000000000 0.0000029579 0.0000000000 0.0003026643 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014258112 -0.0000000000 0.0000000000 -0.0000000000 -0.0014258112 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014258112 STRESS TENSOR XC -0.0015477976 -0.0000000000 -0.0000015011 -0.0000000000 -0.0015461979 -0.0000000000 -0.0000015011 -0.0000000000 -0.0015518007 STRESS TENSOR LO -0.1223846139 0.0000000000 0.0010264659 0.0000000000 -0.1242903666 -0.0000000000 0.0010264659 -0.0000000000 0.1179919035 STRESS TENSOR HA 0.0590721419 -0.0000000000 -0.0003336454 -0.0000000000 0.0598694623 0.0000000000 -0.0003336454 0.0000000000 -0.0583661282 STRESS TENSOR NL 0.0051611433 -0.0000000000 -0.0000517731 -0.0000000000 0.0051637610 0.0000000000 -0.0000517731 0.0000000000 0.0051301360 STRESS TENSOR EW 0.0554827770 -0.0000000000 -0.0006484305 -0.0000000000 0.0565734018 0.0000000000 -0.0006484305 0.0000000000 -0.0674915145 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000004065 0.0000000000 0.0000002122 0.0000000000 -0.0000061103 -0.0000000000 0.0000002122 -0.0000000000 -0.0000022641 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000004065 0.0000000000 0.0000002122 0.0000000000 -0.0000061103 -0.0000000000 0.0000002122 -0.0000000000 -0.0000022641 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.29856739 5.41186095 12.03696907 0.3030010 0.7500000 0.2622744 !ion 2 8.41503915 5.41186095 10.61742075 0.5918771 0.7500000 0.2314813 !ion 3 3.81311851 1.80395365 9.30245131 0.2686454 0.2500000 0.2027064 !ion 4 10.47598956 1.80395365 9.12276805 0.7364276 0.2500000 0.1989914 !ion 5 0.06827330 1.80395365 6.84682388 0.0054753 0.2500000 0.1491152 !ion 6 6.99197290 1.80395365 6.17602971 0.4915214 0.2500000 0.1347124 !ion 7 0.00414543 5.41186095 4.20270011 0.0007096 0.7500000 0.0915284 !ion 8 7.13492803 5.41186095 3.60590192 0.5013023 0.7500000 0.0787432 !ion 9 3.37471802 5.41186095 1.28915636 0.2370673 0.7500000 0.0281762 !ion 10 10.88324354 5.41186095 1.28145179 0.7642401 0.7500000 0.0282318 !ion 11 9.87932129 1.80395365 33.86061570 0.6969990 0.2500000 0.7377256 !ion 12 5.76284953 1.80395365 35.28016401 0.4081229 0.2500000 0.7685187 !ion 13 10.36477017 5.41186095 36.59513345 0.7313546 0.7500000 0.7972936 !ion 14 3.70189912 5.41186095 36.77481672 0.2635724 0.7500000 0.8010086 !ion 15 -0.13339871 5.41186095 39.07021849 -0.0054753 0.7500000 0.8508848 !ion 16 7.18591579 5.41186095 39.72155505 0.5084786 0.7500000 0.8652876 !ion 17 -0.06927085 1.80395365 41.71434226 -0.0007096 0.2500000 0.9084716 !ion 18 7.04296065 1.80395365 42.29168285 0.4986977 0.2500000 0.9212568 !ion 19 10.80317066 1.80395365 44.60842841 0.7629327 0.2500000 0.9718238 !ion 20 3.29464515 1.80395365 44.61613298 0.2357599 0.2500000 0.9717682 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05492378 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.005557 0.016307 0.023389 0.070678 0.082134 0.098534 ik = 2 0.029411 0.042271 0.048843 0.097963 0.099243 0.129231 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.03400 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02600 36 3 4 11 betar_dot_Psi 0.02500 10 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01500 2 6 7 10 modified_gram_schmidt 0.01300 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00400 2 9 10 23 m_CD_hardpart 0.00100 1 10 11 28 m_Force_term_Elocal_and_Epc 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303001 0.750000 0.262274 4.2986 5.4119 12.0370 1 1 1 !** 2 0.591877 0.750000 0.231481 8.4150 5.4119 10.6174 1 1 1 !** 3 0.268645 0.250000 0.202706 3.8131 1.8040 9.3025 1 1 1 !** 4 0.736428 0.250000 0.198991 10.4760 1.8040 9.1228 1 1 1 !** 5 0.005475 0.250000 0.149115 0.0683 1.8040 6.8468 1 1 1 !** 6 0.491521 0.250000 0.134712 6.9920 1.8040 6.1760 1 1 1 !** 7 0.000710 0.750000 0.091528 0.0041 5.4119 4.2027 1 1 1 !** 8 0.501302 0.750000 0.078743 7.1349 5.4119 3.6059 1 1 1 !** 9 0.237067 0.750000 0.028176 3.3747 5.4119 1.2892 1 1 1 !** 10 0.764240 0.750000 0.028232 10.8832 5.4119 1.2815 1 1 1 !** 11 0.696999 0.250000 0.737726 9.8793 1.8040 33.8606 1 1 1 !** 12 0.408123 0.250000 0.768519 5.7628 1.8040 35.2802 1 1 1 !** 13 0.731355 0.750000 0.797294 10.3648 5.4119 36.5951 1 1 1 !** 14 0.263572 0.750000 0.801009 3.7019 5.4119 36.7748 1 1 1 !** 15 -0.005475 0.750000 0.850885 -0.1334 5.4119 39.0702 1 1 1 !** 16 0.508479 0.750000 0.865288 7.1859 5.4119 39.7216 1 1 1 !** 17 -0.000710 0.250000 0.908472 -0.0693 1.8040 41.7143 1 1 1 !** 18 0.498698 0.250000 0.921257 7.0430 1.8040 42.2917 1 1 1 !** 19 0.762933 0.250000 0.971824 10.8032 1.8040 44.6084 1 1 1 !** 20 0.235760 0.250000 0.971768 3.2946 1.8040 44.6161 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2430140995 -0.0000000000 -0.0194576116 b_vector 0.0000000000 7.2158145987 -0.0000000000 c_vector -0.0651254159 0.0000000000 45.9170423781 -- stress tensor obtained from iteration_unit_cell 125 -- -0.0000004065 0.0000000000 0.0000002122 0.0000000000 -0.0000061103 -0.0000000000 0.0000002122 -0.0000000000 -0.0000022641 -- current cps and pos -- 4.2985673939 5.4118609490 12.0369690704 0.3030010427 0.7500000000 0.2622744002 8.4150391539 5.4118609490 10.6174207533 0.5918771414 0.7500000000 0.2314813132 3.8131185099 1.8039536497 9.3024513135 0.2686453739 0.2500000000 0.2027064033 10.4759895592 1.8039536497 9.1227680456 0.7364276188 0.2500000000 0.1989914135 0.0682732961 1.8039536497 6.8468238831 0.0054752798 0.2500000000 0.1491152318 6.9919728964 1.8039536497 6.1760297146 0.4915213905 0.2500000000 0.1347123688 0.0041454350 5.4118609490 4.2027001145 0.0007095591 0.7500000000 0.0915284109 7.1349280299 5.4118609490 3.6059019203 0.5013023343 0.7500000000 0.0787432265 3.3747180210 5.4118609490 1.2891563585 0.2370673080 0.7500000000 0.0281762295 10.8832435358 5.4118609490 1.2814517895 0.7642400737 0.7500000000 0.0282318287 9.8793212897 1.8039536497 33.8606156961 0.6969989573 0.2500000000 0.7377255998 5.7628495297 1.8039536497 35.2801640132 0.4081228586 0.2500000000 0.7685186868 10.3647701737 5.4118609490 36.5951334530 0.7313546261 0.7500000000 0.7972935967 3.7018991244 5.4118609490 36.7748167209 0.2635723812 0.7500000000 0.8010085865 -0.1333987120 5.4118609490 39.0702184950 -0.0054752798 0.7500000000 0.8508847682 7.1859157872 5.4118609490 39.7215550519 0.5084786095 0.7500000000 0.8652876312 -0.0692708508 1.8039536497 41.7143422636 -0.0007095591 0.2500000000 0.9084715891 7.0429606537 1.8039536497 42.2916828462 0.4986976657 0.2500000000 0.9212567735 10.8031706626 1.8039536497 44.6084284080 0.7629326920 0.2500000000 0.9718237705 3.2946451478 1.8039536497 44.6161329770 0.2357599263 0.2500000000 0.9717681713 -- max. stress : 0.0000061103 -- -- force acting on the unit cell -- a_vector -0.0000057934 0.0000000000 0.0000030670 b_vector -0.0000000000 -0.0000440911 0.0000000000 c_vector 0.0000097720 -0.0000000000 -0.0001039744 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0007976341 -0.0000000000 -0.0004181464 b_vector 0.0000000000 0.0011579148 -0.0000000000 c_vector -0.0013464487 -0.0000000000 -0.0092708810 max: 0.0092708810 -- new lattice -- a_vector 14.2422164653 -0.0000000000 -0.0198757580 b_vector 0.0000000000 7.2169725135 -0.0000000000 c_vector -0.0664718646 0.0000000000 45.9077714971 -- new cps and pos -- 4.2979725708 5.4127293851 12.0344108568 0.3030010427 0.7500000000 0.2622744002 8.4142553748 5.4127293851 10.6150272263 0.5918771414 0.7500000000 0.2314813132 3.8126312954 1.8042431284 9.3004597134 0.2686453739 0.2500000000 0.2027064033 10.4751342276 1.8042431284 9.1206152853 0.7364276188 0.2500000000 0.1989914135 0.0680681529 1.8042431284 6.8454391641 0.0054752798 0.2500000000 0.1491152318 6.9913994588 1.8042431284 6.1745752844 0.4915213905 0.2500000000 0.1347123688 0.0040216307 5.4127293851 4.2018512688 0.0007095591 0.7500000000 0.0915284109 7.1344221503 5.4127293851 3.6049622834 0.5013023343 0.7500000000 0.0787432265 3.3744909902 5.4127293851 1.2887960112 0.2370673080 0.7500000000 0.0281762295 10.8825959391 5.4127293851 1.2808704913 0.7642400737 0.7500000000 0.0282318287 9.8777720299 1.8042431284 33.8534848823 0.6969989573 0.2500000000 0.7377255998 5.7614892259 1.8042431284 35.2728685128 0.4081228586 0.2500000000 0.7685186868 10.3631133053 5.4127293851 36.5874360257 0.7313546261 0.7500000000 0.7972935967 3.7006103731 5.4127293851 36.7672804538 0.2635723812 0.7500000000 0.8010085865 -0.1345400174 5.4127293851 39.0623323330 -0.0054752798 0.7500000000 0.8508847682 7.1843451419 5.4127293851 39.7133204547 0.5084786095 0.7500000000 0.8652876312 -0.0704934953 1.8042431284 41.7059202284 -0.0007095591 0.2500000000 0.9084715891 7.0413224504 1.8042431284 42.2829334557 0.4986976657 0.2500000000 0.9212567735 10.8012536105 1.8042431284 44.5990997279 0.7629326920 0.2500000000 0.9718237705 3.2931486617 1.8042431284 44.6070252478 0.2357599263 0.2500000000 0.9717681713 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4412 0.0000 0.0002 14.2422 0.0000 -0.0665 0.0000 0.8706 0.0000 -0.0000 7.2170 0.0000 0.0006 -0.0000 0.1369 -0.0199 -0.0000 45.9078 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.24223 a2= 7.21697 a3= 45.90782 a.u. a = 90.00000 b = 90.16292 g = 90.00000 deg. axis angle 19.11896 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4412 0.0000 0.0002 14.2422 0.0000 -0.0665 0.0000 0.8706 0.0000 -0.0000 7.2170 0.0000 0.0006 -0.0000 0.1369 -0.0199 -0.0000 45.9078 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.297972571 5.412729385 12.034410857 0.000000000 2 8.414255375 5.412729385 10.615027226 0.000000000 3 3.812631295 1.804243128 9.300459713 0.000000000 4 10.475134228 1.804243128 9.120615285 0.000000000 5 0.068068153 1.804243128 6.845439164 0.000000000 6 6.991399459 1.804243128 6.174575284 0.000000000 7 0.004021631 5.412729385 4.201851269 0.000000000 8 7.134422150 5.412729385 3.604962283 0.000000000 9 3.374490990 5.412729385 1.288796011 0.000000000 10 10.882595939 5.412729385 1.280870491 0.000000000 11 9.877772030 1.804243128 33.853484882 0.000000000 12 5.761489226 1.804243128 35.272868513 0.000000000 13 10.363113305 5.412729385 36.587436026 0.000000000 14 3.700610373 5.412729385 36.767280454 0.000000000 15 -0.134540017 5.412729385 39.062332333 0.000000000 16 7.184345142 5.412729385 39.713320455 0.000000000 17 -0.070493495 1.804243128 41.705920228 0.000000000 18 7.041322450 1.804243128 42.282933456 0.000000000 19 10.801253611 1.804243128 44.599099728 0.000000000 20 3.293148662 1.804243128 44.607025248 0.000000000 === Symmetrized internal coordinates === 1 0.303001043 0.750000000 0.262274400 2 0.591877141 0.750000000 0.231481313 3 0.268645374 0.250000000 0.202706403 4 0.736427619 0.250000000 0.198991414 5 0.005475280 0.250000000 0.149115232 6 0.491521391 0.250000000 0.134712369 7 0.000709559 0.750000000 0.091528411 8 0.501302334 0.750000000 0.078743226 9 0.237067308 0.750000000 0.028176229 10 0.764240074 0.750000000 0.028231829 11 0.696998957 0.250000000 0.737725600 12 0.408122859 0.250000000 0.768518687 13 0.731354626 0.750000000 0.797293597 14 0.263572381 0.750000000 0.801008586 15 -0.005475280 0.750000000 0.850884768 16 0.508478609 0.750000000 0.865287631 17 -0.000709559 0.250000000 0.908471589 18 0.498697666 0.250000000 0.921256774 19 0.762932692 0.250000000 0.971823771 20 0.235759926 0.250000000 0.971768171 === Lattice parameters === a ,b ,c = 14.24223033 7.21697251 45.90781962 Bohr alpha,beta,gamma = 90.00000000 90.16292021 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 3.6085 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 3.6085 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 59 KNXP,KNYP,KNZP = 19 10 59 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 59 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5113 40767 40767 !pwBS kgp_reduced = 40767 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40767 !kgp = 40767 !kgp_reduced = 40767 !|| ista_kngp, iend_kngp = 1, 2039, mp_kngp = 2039, kngp = 40767 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 794 n_rGpv = 19 10 59 mmdim = 38 20 118 !pwBS: g_list size = 38 20 118 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 131157888 99318976 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 138858816 99241472 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3265 0.0683 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1088 0.0683 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5132 5132 6357 !# JJT(=sum(iba)) = 10207 MEAN GRV = 3.99970901 !# pwbs kg_gamma = 0 ! iba( 1) = 5075, nbase( 5075, 1) = 6357 ! iba( 2) = 5132, nbase( 5132, 2) = 5771 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2039, mp_kgpm = 2039, kgpm = 40767 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5075 <> !|| ik = 2 iba( 2) = 5132 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002023446895 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2023446895D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40767 newldg = 13551 Ewald sum = 0.210213008608D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.89400 1 1 2 8 m_XC_cal_potential 0.08900 4 2 3 15 m_ES_Vnonlocal_W 0.03400 8 3 4 13 m_ES_WF_in_Rspace(1) 0.03100 42 4 5 11 betar_dot_Psi 0.03100 12 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 16 evolve_WFs_in_subspace 0.01500 2 8 9 10 modified_gram_schmidt 0.01500 4 9 10 4 m_PP_local_part 0.01400 1 10 11 12 energy_eigen_values 0.00900 4 11 12 22 m_CD_softpart 0.00700 1 12 13 23 m_CD_hardpart 0.00100 1 13 14 28 m_Force_term_Elocal_and_Epc 0.00100 1 14 15 30 m_CD_wd_chgq 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 4974 126 1 1 ---- TOTAL ENERGY FOR 4974 -TH ITER= -48.532406235190 edel = 0.300729D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.490557081472 HA= 220.614587846923 XC= -21.897407431228 LO= -526.483285001533 NL= 17.530132661000 EW= 210.213008608176 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1052, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 4974) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.39 6 1 2 17 decide_correction_vector 0.05600 21.62 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.22 54 3 4 15 m_ES_Vnonlocal_W 0.04000 15.44 8 4 5 20 prepare_Hloc_phi 0.03900 15.06 6 5 6 11 betar_dot_Psi 0.03000 11.58 10 6 7 8 m_XC_cal_potential 0.02300 8.88 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.41 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00800 3.09 6 9 10 22 m_CD_softpart 0.00700 2.70 1 10 Total cputime of ( 4974 )-th iteration 0.25900 / 1079.662 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4975 126 1 2 ---- TOTAL ENERGY FOR 4975 -TH ITER= -76.159955763266 edel = -0.276275D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.660716382831 HA= 299.342406248808 XC= -24.188229705993 LO= -614.961742274820 NL= 20.773884977732 EW= 210.213008608176 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 24, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4976 126 1 3 ---- TOTAL ENERGY FOR 4976 -TH ITER= -77.782012321186 edel = -0.162206D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.628594954377 HA= 301.257824641834 XC= -24.358415879091 LO= -616.166300373504 NL= 19.643275727021 EW= 210.213008608176 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4977 126 1 4 ---- TOTAL ENERGY FOR 4977 -TH ITER= -78.185137242279 edel = -0.403125D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.204296115838 HA= 299.816172713315 XC= -24.270881732650 LO= -614.053994086840 NL= 18.906261139882 EW= 210.213008608176 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4978 126 1 5 ---- TOTAL ENERGY FOR 4978 -TH ITER= -78.433599764962 edel = -0.248463D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.281439490345 HA= 296.038289291393 XC= -23.942269567992 LO= -608.627019633411 NL= 17.602952046527 EW= 210.213008608176 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4979 126 1 6 ---- TOTAL ENERGY FOR 4979 -TH ITER= -78.459786656780 edel = -0.261869D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.344149253286 HA= 295.587679216321 XC= -23.962073856333 LO= -608.274116171779 NL= 17.631566293549 EW= 210.213008608176 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4980 126 1 7 ---- TOTAL ENERGY FOR 4980 -TH ITER= -78.522215372112 edel = -0.624287D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.292987780607 HA= 293.239024389738 XC= -23.944719924397 LO= -605.812786156491 NL= 17.490269930255 EW= 210.213008608176 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4981 126 1 8 ---- TOTAL ENERGY FOR 4981 -TH ITER= -78.540979913406 edel = -0.187645D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.236364439833 HA= 292.370378853188 XC= -23.923927313476 LO= -604.878105257756 NL= 17.441300756630 EW= 210.213008608176 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 243, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4982 126 1 9 ---- TOTAL ENERGY FOR 4982 -TH ITER= -78.581102894304 edel = -0.401230D-01 : SOLVER = SUBMAT + RMM3 KI= 30.156568100184 HA= 289.691431572516 XC= -23.893210492828 LO= -602.168524164063 NL= 17.419623481711 EW= 210.213008608176 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1234, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 4982) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.47 8 1 2 11 betar_dot_Psi 0.03000 18.63 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02600 16.15 36 3 4 8 m_XC_cal_potential 0.02300 14.29 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.07 2 5 6 22 m_CD_softpart 0.00700 4.35 1 6 7 10 modified_gram_schmidt 0.00600 3.73 2 7 8 12 energy_eigen_values 0.00500 3.11 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 10 25 m_CD_mix_pulay 0.00100 0.62 1 10 Total cputime of ( 4982 )-th iteration 0.16100 / 1081.640 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 4983 126 1 10 ---- TOTAL ENERGY FOR 4983 -TH ITER= -78.592087483005 edel = -0.109846D-01 : SOLVER = SUBMAT + RMM3 KI= 30.117269773838 HA= 288.413785565876 XC= -23.878862910733 LO= -600.863375330980 NL= 17.406086810819 EW= 210.213008608176 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 507, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4984 126 1 11 ---- TOTAL ENERGY FOR 4984 -TH ITER= -78.593818126795 edel = -0.173064D-02 : SOLVER = SUBMAT + RMM3 KI= 30.123651787294 HA= 288.513062368546 XC= -23.880569939086 LO= -600.973753456963 NL= 17.410782505239 EW= 210.213008608176 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2795, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4985 126 1 12 ---- TOTAL ENERGY FOR 4985 -TH ITER= -78.597579104531 edel = -0.376098D-02 : SOLVER = SUBMAT + RMM3 KI= 30.111407145501 HA= 287.711802482248 XC= -23.875350477129 LO= -600.162932358781 NL= 17.404485495455 EW= 210.213008608176 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3959, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4986 126 1 13 ---- TOTAL ENERGY FOR 4986 -TH ITER= -78.603549816608 edel = -0.597071D-02 : SOLVER = SUBMAT + RMM3 KI= 30.074426117918 HA= 286.591888459606 XC= -23.860530618619 LO= -599.014487434325 NL= 17.392145050636 EW= 210.213008608176 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4373, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4987 126 1 14 ---- TOTAL ENERGY FOR 4987 -TH ITER= -78.604728820366 edel = -0.117900D-02 : SOLVER = SUBMAT + RMM3 KI= 30.052302625531 HA= 285.956335894761 XC= -23.851258687800 LO= -598.356673830683 NL= 17.381556569650 EW= 210.213008608176 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2997, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4988 126 1 15 ---- TOTAL ENERGY FOR 4988 -TH ITER= -78.605074530281 edel = -0.345710D-03 : SOLVER = SUBMAT + RMM3 KI= 30.034392367109 HA= 285.943012482759 XC= -23.844830246360 LO= -598.316629670929 NL= 17.365971928963 EW= 210.213008608176 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2708, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 4989 126 1 16 ---- TOTAL ENERGY FOR 4989 -TH ITER= -78.605130999014 edel = -0.564687D-04 : SOLVER = SUBMAT + RMM3 KI= 30.026974308591 HA= 285.854352285808 XC= -23.842378943794 LO= -598.220467730868 NL= 17.363380473072 EW= 210.213008608176 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4990 126 1 17 ---- TOTAL ENERGY FOR 4990 -TH ITER= -78.605168850225 edel = -0.378512D-04 : SOLVER = SUBMAT + RMM3 KI= 30.032172680900 HA= 285.995573929575 XC= -23.844845289734 LO= -598.367838866439 NL= 17.366760087297 EW= 210.213008608176 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4991 126 1 18 ---- TOTAL ENERGY FOR 4991 -TH ITER= -78.605223473949 edel = -0.546237D-04 : SOLVER = SUBMAT + RMM3 KI= 30.029539239544 HA= 285.917341461481 XC= -23.843753701468 LO= -598.287124901230 NL= 17.365765819549 EW= 210.213008608176 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4992 126 1 19 ---- TOTAL ENERGY FOR 4992 -TH ITER= -78.605274086176 edel = -0.506122D-04 : SOLVER = SUBMAT + RMM3 KI= 30.027607321405 HA= 285.833990937124 XC= -23.842815529474 LO= -598.203273828573 NL= 17.366208405166 EW= 210.213008608176 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4993 126 1 20 ---- TOTAL ENERGY FOR 4993 -TH ITER= -78.605280695516 edel = -0.660934D-05 : SOLVER = SUBMAT + RMM3 KI= 30.025484464129 HA= 285.752371602774 XC= -23.841932961781 LO= -598.119157393924 NL= 17.364944985112 EW= 210.213008608176 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4994 126 1 21 ---- TOTAL ENERGY FOR 4994 -TH ITER= -78.605282947371 edel = -0.225186D-05 : SOLVER = SUBMAT + RMM3 KI= 30.025951620044 HA= 285.752144847499 XC= -23.842121327234 LO= -598.119617201142 NL= 17.365350505286 EW= 210.213008608176 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4995 126 1 22 ---- TOTAL ENERGY FOR 4995 -TH ITER= -78.605283423587 edel = -0.476215D-06 : SOLVER = SUBMAT + RMM3 KI= 30.025824344704 HA= 285.748078776364 XC= -23.842052342462 LO= -598.115399077392 NL= 17.365256267023 EW= 210.213008608176 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4996 126 1 23 ---- TOTAL ENERGY FOR 4996 -TH ITER= -78.605284402554 edel = -0.978967D-06 : SOLVER = SUBMAT + RMM3 KI= 30.026081349540 HA= 285.757675554396 XC= -23.842159844016 LO= -598.125300192907 NL= 17.365410122256 EW= 210.213008608176 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4997 126 1 24 ---- TOTAL ENERGY FOR 4997 -TH ITER= -78.605284891591 edel = -0.489037D-06 : SOLVER = SUBMAT + RMM3 KI= 30.026250179954 HA= 285.766884822571 XC= -23.842226378751 LO= -598.134703065798 NL= 17.365500942258 EW= 210.213008608176 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4998 126 1 25 ---- TOTAL ENERGY FOR 4998 -TH ITER= -78.605285028350 edel = -0.136760D-06 : SOLVER = SUBMAT + RMM3 KI= 30.026203405745 HA= 285.767358240416 XC= -23.842206093991 LO= -598.135123232551 NL= 17.365474043854 EW= 210.213008608176 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 4999 126 1 26 ---- TOTAL ENERGY FOR 4999 -TH ITER= -78.605285076368 edel = -0.480174D-07 : SOLVER = SUBMAT + RMM3 KI= 30.026266222518 HA= 285.774720791173 XC= -23.842231028042 LO= -598.142527012379 NL= 17.365477342185 EW= 210.213008608176 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5000 126 1 27 ---- TOTAL ENERGY FOR 5000 -TH ITER= -78.605285118078 edel = -0.417103D-07 : SOLVER = SUBMAT + RMM3 KI= 30.026256762074 HA= 285.774605012022 XC= -23.842227196555 LO= -598.142400361588 NL= 17.365472057793 EW= 210.213008608176 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5001 126 1 28 ---- TOTAL ENERGY FOR 5001 -TH ITER= -78.605285149676 edel = -0.315974D-07 : SOLVER = SUBMAT + RMM3 KI= 30.026221833180 HA= 285.772722410100 XC= -23.842212668851 LO= -598.140480831304 NL= 17.365455499024 EW= 210.213008608176 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5002 126 1 29 ---- TOTAL ENERGY FOR 5002 -TH ITER= -78.605285168928 edel = -0.192524D-07 : SOLVER = SUBMAT + RMM3 KI= 30.026194636082 HA= 285.771653671768 XC= -23.842201435987 LO= -598.139386251791 NL= 17.365445602824 EW= 210.213008608176 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5003 126 1 30 ---- TOTAL ENERGY FOR 5003 -TH ITER= -78.605285176747 edel = -0.781930D-08 : SOLVER = SUBMAT + RMM3 KI= 30.026181361970 HA= 285.770381020591 XC= -23.842195643690 LO= -598.138107929462 NL= 17.365447405669 EW= 210.213008608176 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5004 126 1 31 ---- TOTAL ENERGY FOR 5004 -TH ITER= -78.605285180503 edel = -0.375621D-08 : SOLVER = SUBMAT + RMM3 KI= 30.026175059100 HA= 285.769884940011 XC= -23.842193187573 LO= -598.137605364828 NL= 17.365444764611 EW= 210.213008608176 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5005 126 1 32 ---- TOTAL ENERGY FOR 5005 -TH ITER= -78.605285182757 edel = -0.225350D-08 : SOLVER = SUBMAT + RMM3 KI= 30.026178184869 HA= 285.770135817776 XC= -23.842194214237 LO= -598.137858402465 NL= 17.365444823124 EW= 210.213008608176 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5006 126 1 33 ---- TOTAL ENERGY FOR 5006 -TH ITER= -78.605285184894 edel = -0.213672D-08 : SOLVER = SUBMAT + RMM3 KI= 30.026179691213 HA= 285.770347147414 XC= -23.842194915831 LO= -598.138070599835 NL= 17.365444883970 EW= 210.213008608176 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5007 126 1 34 ---- TOTAL ENERGY FOR 5007 -TH ITER= -78.605285185611 edel = -0.717506D-09 : SOLVER = SUBMAT + RMM3 KI= 30.026178953582 HA= 285.770331482059 XC= -23.842194593335 LO= -598.138054498386 NL= 17.365444862293 EW= 210.213008608176 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.7175D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.989065652300D-03 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 5007 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 2 8.414255 5.412729 10.615027 0.000201 0.000000 0.000969 0.000989 !forc 2 12 5.761489 1.804243 35.272869 -0.000201 0.000000 -0.000969 0.000989 !forc 3 4 10.475134 1.804243 9.120615 -0.000074 0.000000 0.000849 0.000852 !forc 4 14 3.700610 5.412729 36.767280 0.000074 0.000000 -0.000849 0.000852 !forc 5 1 4.297973 5.412729 12.034411 0.000113 0.000000 0.000721 0.000729 !forc 6 11 9.877772 1.804243 33.853485 -0.000113 0.000000 -0.000721 0.000729 !forc 7 13 10.363113 5.412729 36.587436 0.000068 0.000000 -0.000710 0.000713 !forc 8 3 3.812631 1.804243 9.300460 -0.000068 0.000000 0.000710 0.000713 !forc 9 5 0.068068 1.804243 6.845439 -0.000173 0.000000 0.000541 0.000568 !forc 10 15 -0.134540 5.412729 39.062332 0.000173 0.000000 -0.000541 0.000568 STRESS TENSOR KI 0.0042165623 0.0000000000 0.0000091772 0.0000000000 0.0042239860 0.0000000000 0.0000091772 0.0000000000 0.0042860430 STRESS TENSOR G1 -0.0004185598 -0.0000000000 -0.0000044577 -0.0000000000 -0.0004168628 -0.0000000000 -0.0000044577 -0.0000000000 -0.0004287158 STRESS TENSOR G2 0.0002965631 0.0000000000 0.0000029568 0.0000000000 0.0002964657 0.0000000000 0.0000029568 0.0000000000 0.0003027067 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014259748 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014259748 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014259748 STRESS TENSOR XC -0.0015479715 -0.0000000000 -0.0000015009 -0.0000000000 -0.0015463719 -0.0000000000 -0.0000015009 -0.0000000000 -0.0015519839 STRESS TENSOR LO -0.1223602635 -0.0000000000 0.0010329148 -0.0000000000 -0.1242627977 0.0000000000 0.0010329148 0.0000000000 0.1179664188 STRESS TENSOR HA 0.0590590114 0.0000000000 -0.0003369431 0.0000000000 0.0598556244 -0.0000000000 -0.0003369431 -0.0000000000 -0.0583528591 STRESS TENSOR NL 0.0051619679 0.0000000000 -0.0000517113 0.0000000000 0.0051642048 0.0000000000 -0.0000517113 0.0000000000 0.0051306824 STRESS TENSOR EW 0.0554706502 0.0000000000 -0.0006516163 0.0000000000 0.0565588384 -0.0000000000 -0.0006516163 -0.0000000000 -0.0674801131 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000000431 -0.0000000000 0.0000003205 -0.0000000000 -0.0000065161 -0.0000000000 0.0000003205 -0.0000000000 -0.0000018119 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000000431 -0.0000000000 0.0000003205 -0.0000000000 -0.0000065161 -0.0000000000 0.0000003205 -0.0000000000 -0.0000018119 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.29797257 5.41272939 12.03441086 0.3030010 0.7500000 0.2622744 !ion 2 8.41425537 5.41272939 10.61502723 0.5918771 0.7500000 0.2314813 !ion 3 3.81263130 1.80424313 9.30045971 0.2686454 0.2500000 0.2027064 !ion 4 10.47513423 1.80424313 9.12061529 0.7364276 0.2500000 0.1989914 !ion 5 0.06806815 1.80424313 6.84543916 0.0054753 0.2500000 0.1491152 !ion 6 6.99139946 1.80424313 6.17457528 0.4915214 0.2500000 0.1347124 !ion 7 0.00402163 5.41272939 4.20185127 0.0007096 0.7500000 0.0915284 !ion 8 7.13442215 5.41272939 3.60496228 0.5013023 0.7500000 0.0787432 !ion 9 3.37449099 5.41272939 1.28879601 0.2370673 0.7500000 0.0281762 !ion 10 10.88259594 5.41272939 1.28087049 0.7642401 0.7500000 0.0282318 !ion 11 9.87777203 1.80424313 33.85348488 0.6969990 0.2500000 0.7377256 !ion 12 5.76148923 1.80424313 35.27286851 0.4081229 0.2500000 0.7685187 !ion 13 10.36311331 5.41272939 36.58743603 0.7313546 0.7500000 0.7972936 !ion 14 3.70061037 5.41272939 36.76728045 0.2635724 0.7500000 0.8010086 !ion 15 -0.13454002 5.41272939 39.06233233 -0.0054753 0.7500000 0.8508848 !ion 16 7.18434514 5.41272939 39.71332045 0.5084786 0.7500000 0.8652876 !ion 17 -0.07049350 1.80424313 41.70592023 -0.0007096 0.2500000 0.9084716 !ion 18 7.04132245 1.80424313 42.28293346 0.4986977 0.2500000 0.9212568 !ion 19 10.80125361 1.80424313 44.59909973 0.7629327 0.2500000 0.9718238 !ion 20 3.29314866 1.80424313 44.60702525 0.2357599 0.2500000 0.9717682 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05594402 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.005577 0.016336 0.023428 0.070710 0.082179 0.098573 ik = 2 0.029439 0.042308 0.048876 0.097969 0.099236 0.129304 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 13 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.04000 8 2 3 11 betar_dot_Psi 0.03000 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02700 36 4 5 16 evolve_WFs_in_subspace 0.01400 2 5 6 26 m_Force_term_drv_of_flmt 0.01400 1 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00500 2 8 9 10 modified_gram_schmidt 0.00500 2 9 10 25 m_CD_mix_pulay 0.00200 1 10 11 23 m_CD_hardpart 0.00100 1 11 12 27 m_Force_term_drv_of_vlhxcQ 0.00100 1 12 13 30 m_CD_wd_chgq 0.00100 1 13 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303001 0.750000 0.262274 4.2980 5.4127 12.0344 1 1 1 !** 2 0.591877 0.750000 0.231481 8.4143 5.4127 10.6150 1 1 1 !** 3 0.268645 0.250000 0.202706 3.8126 1.8042 9.3005 1 1 1 !** 4 0.736428 0.250000 0.198991 10.4751 1.8042 9.1206 1 1 1 !** 5 0.005475 0.250000 0.149115 0.0681 1.8042 6.8454 1 1 1 !** 6 0.491521 0.250000 0.134712 6.9914 1.8042 6.1746 1 1 1 !** 7 0.000710 0.750000 0.091528 0.0040 5.4127 4.2019 1 1 1 !** 8 0.501302 0.750000 0.078743 7.1344 5.4127 3.6050 1 1 1 !** 9 0.237067 0.750000 0.028176 3.3745 5.4127 1.2888 1 1 1 !** 10 0.764240 0.750000 0.028232 10.8826 5.4127 1.2809 1 1 1 !** 11 0.696999 0.250000 0.737726 9.8778 1.8042 33.8535 1 1 1 !** 12 0.408123 0.250000 0.768519 5.7615 1.8042 35.2729 1 1 1 !** 13 0.731355 0.750000 0.797294 10.3631 5.4127 36.5874 1 1 1 !** 14 0.263572 0.750000 0.801009 3.7006 5.4127 36.7673 1 1 1 !** 15 -0.005475 0.750000 0.850885 -0.1345 5.4127 39.0623 1 1 1 !** 16 0.508479 0.750000 0.865288 7.1843 5.4127 39.7133 1 1 1 !** 17 -0.000710 0.250000 0.908472 -0.0705 1.8042 41.7059 1 1 1 !** 18 0.498698 0.250000 0.921257 7.0413 1.8042 42.2829 1 1 1 !** 19 0.762933 0.250000 0.971824 10.8013 1.8042 44.5991 1 1 1 !** 20 0.235760 0.250000 0.971768 3.2931 1.8042 44.6070 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2422164653 -0.0000000000 -0.0198757580 b_vector 0.0000000000 7.2169725135 -0.0000000000 c_vector -0.0664718646 0.0000000000 45.9077714971 -- stress tensor obtained from iteration_unit_cell 126 -- -0.0000000431 -0.0000000000 0.0000003205 -0.0000000000 -0.0000065161 -0.0000000000 0.0000003205 -0.0000000000 -0.0000018119 -- current cps and pos -- 4.2979725708 5.4127293851 12.0344108568 0.3030010427 0.7500000000 0.2622744002 8.4142553748 5.4127293851 10.6150272263 0.5918771414 0.7500000000 0.2314813132 3.8126312954 1.8042431284 9.3004597134 0.2686453739 0.2500000000 0.2027064033 10.4751342276 1.8042431284 9.1206152853 0.7364276188 0.2500000000 0.1989914135 0.0680681529 1.8042431284 6.8454391641 0.0054752798 0.2500000000 0.1491152318 6.9913994588 1.8042431284 6.1745752844 0.4915213905 0.2500000000 0.1347123688 0.0040216307 5.4127293851 4.2018512688 0.0007095591 0.7500000000 0.0915284109 7.1344221503 5.4127293851 3.6049622834 0.5013023343 0.7500000000 0.0787432265 3.3744909902 5.4127293851 1.2887960112 0.2370673080 0.7500000000 0.0281762295 10.8825959391 5.4127293851 1.2808704913 0.7642400737 0.7500000000 0.0282318287 9.8777720299 1.8042431284 33.8534848823 0.6969989573 0.2500000000 0.7377255998 5.7614892259 1.8042431284 35.2728685128 0.4081228586 0.2500000000 0.7685186868 10.3631133053 5.4127293851 36.5874360257 0.7313546261 0.7500000000 0.7972935967 3.7006103731 5.4127293851 36.7672804538 0.2635723812 0.7500000000 0.8010085865 -0.1345400174 5.4127293851 39.0623323330 -0.0054752798 0.7500000000 0.8508847682 7.1843451419 5.4127293851 39.7133204547 0.5084786095 0.7500000000 0.8652876312 -0.0704934953 1.8042431284 41.7059202284 -0.0007095591 0.2500000000 0.9084715891 7.0413224504 1.8042431284 42.2829334557 0.4986976657 0.2500000000 0.9212567735 10.8012536105 1.8042431284 44.5990997279 0.7629326920 0.2500000000 0.9718237705 3.2931486617 1.8042431284 44.6070252478 0.2357599263 0.2500000000 0.9717681713 -- max. stress : 0.0000065161 -- -- force acting on the unit cell -- a_vector -0.0000006203 0.0000000000 0.0000046000 b_vector -0.0000000000 -0.0000470265 0.0000000000 c_vector 0.0000147142 -0.0000000000 -0.0000832019 !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0006090801 -0.0000000000 -0.0003150305 b_vector 0.0000000000 0.0008377722 -0.0000000000 c_vector -0.0010145083 -0.0000000000 -0.0071861356 max: 0.0071861356 -- new lattice -- a_vector 14.2416073852 -0.0000000000 -0.0201907885 b_vector 0.0000000000 7.2178102857 -0.0000000000 c_vector -0.0674863729 0.0000000000 45.9005853615 -- new cps and pos -- 4.2975219394 5.4133577143 12.0324306628 0.3030010427 0.7500000000 0.2622744002 8.4136600345 5.4133577143 10.6131773109 0.5918771414 0.7500000000 0.2314813132 3.8122620216 1.8044525714 9.2989184062 0.2686453739 0.2500000000 0.2027064033 10.4744838058 1.8044525714 9.1189533088 0.7364276188 0.2500000000 0.1989914135 0.0679135393 1.8044525714 6.8443658769 0.0054752798 0.2500000000 0.1491152318 6.9909634161 1.8044525714 6.1734523788 0.4915213905 0.2500000000 0.1347123688 0.0039283422 5.4133577143 4.2011933097 0.0007095591 0.7500000000 0.0915284109 7.1340369314 5.4133577143 3.6042384984 0.5013023343 0.7500000000 0.0787432265 3.3743180122 5.4133577143 1.2885188495 0.2370673080 0.7500000000 0.0281762295 10.8821018142 5.4133577143 1.2804268546 0.7642400737 0.7500000000 0.0282318287 9.8765990729 1.8044525714 33.8479639102 0.6969989573 0.2500000000 0.7377255998 5.7604609778 1.8044525714 35.2672172621 0.4081228586 0.2500000000 0.7685186868 10.3618589908 5.4133577143 36.5814761668 0.7313546261 0.7500000000 0.7972935967 3.6996372066 5.4133577143 36.7614412642 0.2635723812 0.7500000000 0.8010085865 -0.1353999122 5.4133577143 39.0562194846 -0.0054752798 0.7500000000 0.8508847682 7.1831575962 5.4133577143 39.7069421942 0.5084786095 0.7500000000 0.8652876312 -0.0714147151 1.8044525714 41.6993920519 -0.0007095591 0.2500000000 0.9084715891 7.0400840809 1.8044525714 42.2761560746 0.4986976657 0.2500000000 0.9212567735 10.7998030001 1.8044525714 44.5918757234 0.7629326920 0.2500000000 0.9718237705 3.2920191981 1.8044525714 44.5999677184 0.2357599263 0.2500000000 0.9717681713 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4412 0.0000 0.0002 14.2416 0.0000 -0.0675 0.0000 0.8705 0.0000 -0.0000 7.2178 0.0000 0.0006 -0.0000 0.1369 -0.0202 -0.0000 45.9006 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.24162 a2= 7.21781 a3= 45.90063 a.u. a = 90.00000 b = 90.16547 g = 90.00000 deg. axis angle 19.12067 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4412 0.0000 0.0002 14.2416 0.0000 -0.0675 0.0000 0.8705 0.0000 -0.0000 7.2178 0.0000 0.0006 -0.0000 0.1369 -0.0202 -0.0000 45.9006 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.297521939 5.413357714 12.032430663 0.000000000 2 8.413660034 5.413357714 10.613177311 0.000000000 3 3.812262022 1.804452571 9.298918406 0.000000000 4 10.474483806 1.804452571 9.118953309 0.000000000 5 0.067913539 1.804452571 6.844365877 0.000000000 6 6.990963416 1.804452571 6.173452379 0.000000000 7 0.003928342 5.413357714 4.201193310 0.000000000 8 7.134036931 5.413357714 3.604238498 0.000000000 9 3.374318012 5.413357714 1.288518850 0.000000000 10 10.882101814 5.413357714 1.280426855 0.000000000 11 9.876599073 1.804452571 33.847963910 0.000000000 12 5.760460978 1.804452571 35.267217262 0.000000000 13 10.361858991 5.413357714 36.581476167 0.000000000 14 3.699637207 5.413357714 36.761441264 0.000000000 15 -0.135399912 5.413357714 39.056219485 0.000000000 16 7.183157596 5.413357714 39.706942194 0.000000000 17 -0.071414715 1.804452571 41.699392052 0.000000000 18 7.040084081 1.804452571 42.276156075 0.000000000 19 10.799803000 1.804452571 44.591875723 0.000000000 20 3.292019198 1.804452571 44.599967718 0.000000000 === Symmetrized internal coordinates === 1 0.303001043 0.750000000 0.262274400 2 0.591877141 0.750000000 0.231481313 3 0.268645374 0.250000000 0.202706403 4 0.736427619 0.250000000 0.198991414 5 0.005475280 0.250000000 0.149115232 6 0.491521391 0.250000000 0.134712369 7 0.000709559 0.750000000 0.091528411 8 0.501302334 0.750000000 0.078743226 9 0.237067308 0.750000000 0.028176229 10 0.764240074 0.750000000 0.028231829 11 0.696998957 0.250000000 0.737725600 12 0.408122859 0.250000000 0.768518687 13 0.731354626 0.750000000 0.797293597 14 0.263572381 0.750000000 0.801008586 15 -0.005475280 0.750000000 0.850884768 16 0.508478609 0.750000000 0.865287631 17 -0.000709559 0.250000000 0.908471589 18 0.498697666 0.250000000 0.921256774 19 0.762932692 0.250000000 0.971823771 20 0.235759926 0.250000000 0.971768171 === Lattice parameters === a ,b ,c = 14.24162170 7.21781029 45.90063497 Bohr alpha,beta,gamma = 90.00000000 90.16547038 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 3.6089 0.0000 1.0000 0.0000 0.5000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 3.6089 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 59 KNXP,KNYP,KNZP = 19 10 59 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 59 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5113 40759 40759 !pwBS kgp_reduced = 40759 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40759 !kgp = 40759 !kgp_reduced = 40759 !|| ista_kngp, iend_kngp = 1, 2038, mp_kngp = 2038, kngp = 40759 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 794 n_rGpv = 19 10 59 mmdim = 38 20 118 !pwBS: g_list size = 38 20 118 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 131728896 141125120 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 138639232 138659840 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3264 0.0683 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1088 0.0683 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5132 5132 6351 !# JJT(=sum(iba)) = 10207 MEAN GRV = 3.99978480 !# pwbs kg_gamma = 0 ! iba( 1) = 5075, nbase( 5075, 1) = 6351 ! iba( 2) = 5132, nbase( 5132, 2) = 5771 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2038, mp_kgpm = 2038, kgpm = 40759 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5075 <> !|| ik = 2 iba( 2) = 5132 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002023615455 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2023615455D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40759 newldg = 13549 Ewald sum = 0.210143245592D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 16 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.88400 1 1 2 8 m_XC_cal_potential 0.09000 4 2 3 15 m_ES_Vnonlocal_W 0.04000 8 3 4 11 betar_dot_Psi 0.03600 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03100 42 5 6 2 m_PP_vanderbilt_type 0.01900 2 6 7 16 evolve_WFs_in_subspace 0.01400 2 7 8 26 m_Force_term_drv_of_flmt 0.01400 1 8 9 4 m_PP_local_part 0.01300 1 9 10 12 energy_eigen_values 0.01000 4 10 11 10 modified_gram_schmidt 0.00700 4 11 12 22 m_CD_softpart 0.00700 1 12 13 25 m_CD_mix_pulay 0.00200 1 13 14 23 m_CD_hardpart 0.00100 1 14 15 27 m_Force_term_drv_of_vlhxcQ 0.00100 1 15 16 30 m_CD_wd_chgq 0.00100 1 16 <> ---- iteration(total, unitcell, ionic, elelctronic) = 5008 127 1 1 ---- TOTAL ENERGY FOR 5008 -TH ITER= -48.561734119933 edel = 0.300436D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.506529857811 HA= 221.566786021008 XC= -21.896378534424 LO= -527.434585221541 NL= 17.552668164929 EW= 210.143245592283 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1012, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 5008) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06100 23.28 6 1 2 17 decide_correction_vector 0.05500 20.99 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 16.79 54 3 4 15 m_ES_Vnonlocal_W 0.04100 15.65 8 4 5 20 prepare_Hloc_phi 0.03700 14.12 6 5 6 11 betar_dot_Psi 0.02900 11.07 10 6 7 8 m_XC_cal_potential 0.02400 9.16 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.34 2 8 9 22 m_CD_softpart 0.00800 3.05 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.67 6 10 Total cputime of ( 5008 )-th iteration 0.26200 / 1087.066 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5009 127 1 2 ---- TOTAL ENERGY FOR 5009 -TH ITER= -76.181315431865 edel = -0.276196D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.646835688106 HA= 298.838443743598 XC= -24.190984247621 LO= -614.393355762934 NL= 20.774499554704 EW= 210.143245592283 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 17, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5010 127 1 3 ---- TOTAL ENERGY FOR 5010 -TH ITER= -77.779224263318 edel = -0.159791D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.629151119444 HA= 301.168061449469 XC= -24.357507548018 LO= -616.000198603809 NL= 19.638023727313 EW= 210.143245592283 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5011 127 1 4 ---- TOTAL ENERGY FOR 5011 -TH ITER= -78.186806121781 edel = -0.407582D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.207502691546 HA= 299.656649205729 XC= -24.271056366338 LO= -613.828252349995 NL= 18.905105104994 EW= 210.143245592283 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5012 127 1 5 ---- TOTAL ENERGY FOR 5012 -TH ITER= -78.435279289545 edel = -0.248473D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.283127942343 HA= 295.894292692377 XC= -23.942627630579 LO= -608.414556770176 NL= 17.601238884207 EW= 210.143245592283 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5013 127 1 6 ---- TOTAL ENERGY FOR 5013 -TH ITER= -78.460472329406 edel = -0.251930D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.344131665409 HA= 295.485827528085 XC= -23.961934029998 LO= -608.100644856434 NL= 17.628901771249 EW= 210.143245592283 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5014 127 1 7 ---- TOTAL ENERGY FOR 5014 -TH ITER= -78.521311076619 edel = -0.608387D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.292504984148 HA= 293.205368758565 XC= -23.944483875696 LO= -605.705086786252 NL= 17.487140250334 EW= 210.143245592283 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5015 127 1 8 ---- TOTAL ENERGY FOR 5015 -TH ITER= -78.540996205678 edel = -0.196851D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.232136052067 HA= 292.296016437266 XC= -23.922433156498 LO= -604.725921426129 NL= 17.435960295333 EW= 210.143245592283 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 250, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5016 127 1 9 ---- TOTAL ENERGY FOR 5016 -TH ITER= -78.581420597464 edel = -0.404244D-01 : SOLVER = SUBMAT + RMM3 KI= 30.157850940450 HA= 289.592905227637 XC= -23.893823104792 LO= -602.001096059286 NL= 17.419496806245 EW= 210.143245592283 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1274, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 5016) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 24.69 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03200 19.75 36 2 3 11 betar_dot_Psi 0.02900 17.90 10 3 4 8 m_XC_cal_potential 0.02400 14.81 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.26 2 5 6 22 m_CD_softpart 0.00700 4.32 1 6 7 12 energy_eigen_values 0.00600 3.70 2 7 8 10 modified_gram_schmidt 0.00400 2.47 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 5016 )-th iteration 0.16200 / 1089.067 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5017 127 1 10 ---- TOTAL ENERGY FOR 5017 -TH ITER= -78.592533189226 edel = -0.111126D-01 : SOLVER = SUBMAT + RMM3 KI= 30.118563643370 HA= 288.283892568519 XC= -23.879432418364 LO= -600.665068749738 NL= 17.406266174705 EW= 210.143245592283 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 766, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5018 127 1 11 ---- TOTAL ENERGY FOR 5018 -TH ITER= -78.594783456493 edel = -0.225027D-02 : SOLVER = SUBMAT + RMM3 KI= 30.122277672412 HA= 288.310883699660 XC= -23.879876782319 LO= -600.702466438228 NL= 17.411152799700 EW= 210.143245592283 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2794, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5019 127 1 12 ---- TOTAL ENERGY FOR 5019 -TH ITER= -78.598766842194 edel = -0.398339D-02 : SOLVER = SUBMAT + RMM3 KI= 30.107776572113 HA= 287.504867233378 XC= -23.873986062279 LO= -599.884001697491 NL= 17.403331519802 EW= 210.143245592283 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3899, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5020 127 1 13 ---- TOTAL ENERGY FOR 5020 -TH ITER= -78.603665561428 edel = -0.489872D-02 : SOLVER = SUBMAT + RMM3 KI= 30.072442994772 HA= 286.501478648950 XC= -23.859822506266 LO= -598.852042995129 NL= 17.391032703963 EW= 210.143245592283 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4343, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5021 127 1 14 ---- TOTAL ENERGY FOR 5021 -TH ITER= -78.604712952725 edel = -0.104739D-02 : SOLVER = SUBMAT + RMM3 KI= 30.056065467794 HA= 286.019372033841 XC= -23.852828027944 LO= -598.353774987300 NL= 17.383206968601 EW= 210.143245592283 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2889, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5022 127 1 15 ---- TOTAL ENERGY FOR 5022 -TH ITER= -78.605035213456 edel = -0.322261D-03 : SOLVER = SUBMAT + RMM3 KI= 30.037396563976 HA= 285.953421536043 XC= -23.846006542602 LO= -598.260296868804 NL= 17.367204505647 EW= 210.143245592283 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2725, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5023 127 1 16 ---- TOTAL ENERGY FOR 5023 -TH ITER= -78.605137743090 edel = -0.102530D-03 : SOLVER = SUBMAT + RMM3 KI= 30.029186591427 HA= 285.824335032910 XC= -23.843264049729 LO= -598.122491559112 NL= 17.363850649132 EW= 210.143245592283 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5024 127 1 17 ---- TOTAL ENERGY FOR 5024 -TH ITER= -78.605183416502 edel = -0.456734D-04 : SOLVER = SUBMAT + RMM3 KI= 30.032285287054 HA= 285.902106124158 XC= -23.844879417240 LO= -598.204317802947 NL= 17.366376800191 EW= 210.143245592283 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5025 127 1 18 ---- TOTAL ENERGY FOR 5025 -TH ITER= -78.605240951711 edel = -0.575352D-04 : SOLVER = SUBMAT + RMM3 KI= 30.029266284373 HA= 285.807578304100 XC= -23.843651587706 LO= -598.107036924951 NL= 17.365357380190 EW= 210.143245592283 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5026 127 1 19 ---- TOTAL ENERGY FOR 5026 -TH ITER= -78.605274601924 edel = -0.336502D-04 : SOLVER = SUBMAT + RMM3 KI= 30.027853066001 HA= 285.740329850574 XC= -23.842910752638 LO= -598.039908353589 NL= 17.366115995444 EW= 210.143245592283 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5027 127 1 20 ---- TOTAL ENERGY FOR 5027 -TH ITER= -78.605276412915 edel = -0.181099D-05 : SOLVER = SUBMAT + RMM3 KI= 30.026105451598 HA= 285.672389623882 XC= -23.842180064028 LO= -597.969862291030 NL= 17.365025274382 EW= 210.143245592283 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5028 127 1 21 ---- TOTAL ENERGY FOR 5028 -TH ITER= -78.605280273180 edel = -0.386026D-05 : SOLVER = SUBMAT + RMM3 KI= 30.026848541388 HA= 285.682156247383 XC= -23.842474453424 LO= -597.980553437756 NL= 17.365497236946 EW= 210.143245592283 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5029 127 1 22 ---- TOTAL ENERGY FOR 5029 -TH ITER= -78.605281175531 edel = -0.902351D-06 : SOLVER = SUBMAT + RMM3 KI= 30.026888215321 HA= 285.682889553757 XC= -23.842472522510 LO= -597.981317247900 NL= 17.365485233518 EW= 210.143245592283 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5030 127 1 23 ---- TOTAL ENERGY FOR 5030 -TH ITER= -78.605282073107 edel = -0.897576D-06 : SOLVER = SUBMAT + RMM3 KI= 30.027130953368 HA= 285.693996989742 XC= -23.842571558902 LO= -597.992696183034 NL= 17.365612133436 EW= 210.143245592283 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5031 127 1 24 ---- TOTAL ENERGY FOR 5031 -TH ITER= -78.605282381825 edel = -0.308718D-06 : SOLVER = SUBMAT + RMM3 KI= 30.027243763753 HA= 285.702911600729 XC= -23.842616748277 LO= -598.001742590323 NL= 17.365676000010 EW= 210.143245592283 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5032 127 1 25 ---- TOTAL ENERGY FOR 5032 -TH ITER= -78.605282513048 edel = -0.131222D-06 : SOLVER = SUBMAT + RMM3 KI= 30.027154538471 HA= 285.701153941194 XC= -23.842578852532 LO= -597.999891240536 NL= 17.365633508072 EW= 210.143245592283 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5033 127 1 26 ---- TOTAL ENERGY FOR 5033 -TH ITER= -78.605282573207 edel = -0.601593D-07 : SOLVER = SUBMAT + RMM3 KI= 30.027119285994 HA= 285.704006589198 XC= -23.842566092608 LO= -598.002684185886 NL= 17.365596237812 EW= 210.143245592283 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5034 127 1 27 ---- TOTAL ENERGY FOR 5034 -TH ITER= -78.605282605541 edel = -0.323341D-07 : SOLVER = SUBMAT + RMM3 KI= 30.027090047299 HA= 285.703736865070 XC= -23.842554407338 LO= -598.002382667077 NL= 17.365581964222 EW= 210.143245592283 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5035 127 1 28 ---- TOTAL ENERGY FOR 5035 -TH ITER= -78.605282634005 edel = -0.284645D-07 : SOLVER = SUBMAT + RMM3 KI= 30.027078310034 HA= 285.702615390433 XC= -23.842549079728 LO= -598.001252469253 NL= 17.365579622226 EW= 210.143245592283 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5036 127 1 29 ---- TOTAL ENERGY FOR 5036 -TH ITER= -78.605282648614 edel = -0.146082D-07 : SOLVER = SUBMAT + RMM3 KI= 30.027056775139 HA= 285.701686832336 XC= -23.842540147807 LO= -598.000303439781 NL= 17.365571739216 EW= 210.143245592283 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5037 127 1 30 ---- TOTAL ENERGY FOR 5037 -TH ITER= -78.605282654974 edel = -0.636022D-08 : SOLVER = SUBMAT + RMM3 KI= 30.027057940669 HA= 285.701388724814 XC= -23.842540119071 LO= -598.000012263020 NL= 17.365577469352 EW= 210.143245592283 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5038 127 1 31 ---- TOTAL ENERGY FOR 5038 -TH ITER= -78.605282658842 edel = -0.386791D-08 : SOLVER = SUBMAT + RMM3 KI= 30.027059598976 HA= 285.701321610018 XC= -23.842540773883 LO= -597.999947107370 NL= 17.365578421134 EW= 210.143245592283 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5039 127 1 32 ---- TOTAL ENERGY FOR 5039 -TH ITER= -78.605282660951 edel = -0.210953D-08 : SOLVER = SUBMAT + RMM3 KI= 30.027058744259 HA= 285.701361169050 XC= -23.842540271447 LO= -597.999985280945 NL= 17.365577385849 EW= 210.143245592283 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5040 127 1 33 ---- TOTAL ENERGY FOR 5040 -TH ITER= -78.605282662665 edel = -0.171362D-08 : SOLVER = SUBMAT + RMM3 KI= 30.027057777908 HA= 285.701456095405 XC= -23.842539905369 LO= -598.000078879979 NL= 17.365576657089 EW= 210.143245592283 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1714D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 5040 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 2 8.413660 5.413358 10.613177 0.000225 0.000000 0.000976 0.001002 !forc 2 12 5.760461 1.804453 35.267217 -0.000225 0.000000 -0.000976 0.001002 !forc 3 4 10.474484 1.804453 9.118953 -0.000079 0.000000 0.000891 0.000894 !forc 4 14 3.699637 5.413358 36.761441 0.000079 0.000000 -0.000891 0.000894 !forc 5 13 10.361859 5.413358 36.581476 0.000071 0.000000 -0.000743 0.000746 !forc 6 3 3.812262 1.804453 9.298918 -0.000071 0.000000 0.000743 0.000746 !forc 7 11 9.876599 1.804453 33.847964 -0.000112 0.000000 -0.000732 0.000741 !forc 8 1 4.297522 5.413358 12.032431 0.000112 0.000000 0.000732 0.000741 !forc 9 5 0.067914 1.804453 6.844366 -0.000182 0.000000 0.000523 0.000554 !forc 10 15 -0.135400 5.413358 39.056219 0.000182 0.000000 -0.000523 0.000554 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 40759 newldg = 13549 Ewald sum = 0.209943169629D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 5040) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04200 20.39 8 1 2 8 m_XC_cal_potential 0.03600 17.48 3 2 3 11 betar_dot_Psi 0.03400 16.50 12 3 4 13 m_ES_WF_in_Rspace(1) 0.03300 16.02 42 4 5 26 m_Force_term_drv_of_flmt 0.01500 7.28 1 5 6 16 evolve_WFs_in_subspace 0.01300 6.31 2 6 7 12 energy_eigen_values 0.01100 5.34 4 7 8 10 modified_gram_schmidt 0.00700 3.40 4 8 9 22 m_CD_softpart 0.00700 3.40 1 9 10 25 m_CD_mix_pulay 0.00200 0.97 1 10 Total cputime of ( 5040 )-th iteration 0.20600 / 1092.975 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5041 127 2 1 ---- TOTAL ENERGY FOR 5041 -TH ITER= -78.605307785667 edel = -0.251230D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.024074607919 HA= 285.501029992081 XC= -23.841283856597 LO= -597.596893591319 NL= 17.364595433569 EW= 209.943169628680 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 5041) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06800 25.28 6 1 2 17 decide_correction_vector 0.05500 20.45 6 2 3 15 m_ES_Vnonlocal_W 0.04200 15.61 8 3 4 13 m_ES_WF_in_Rspace(1) 0.03900 14.50 54 4 5 20 prepare_Hloc_phi 0.03900 14.50 6 5 6 11 betar_dot_Psi 0.02900 10.78 10 6 7 8 m_XC_cal_potential 0.02300 8.55 2 7 8 16 evolve_WFs_in_subspace 0.01300 4.83 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00800 2.97 6 9 10 22 m_CD_softpart 0.00800 2.97 1 10 Total cputime of ( 5041 )-th iteration 0.26900 / 1093.243 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5042 127 2 2 ---- TOTAL ENERGY FOR 5042 -TH ITER= -78.605307815394 edel = -0.297267D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.023976467338 HA= 285.492889815573 XC= -23.841252520141 LO= -597.588792215260 NL= 17.364701008417 EW= 209.943169628680 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 5042) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06000 23.08 6 1 2 17 decide_correction_vector 0.05400 20.77 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.15 54 3 4 15 m_ES_Vnonlocal_W 0.04200 16.15 8 4 5 20 prepare_Hloc_phi 0.03900 15.00 6 5 6 11 betar_dot_Psi 0.02900 11.15 10 6 7 8 m_XC_cal_potential 0.02300 8.85 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.00 2 8 9 22 m_CD_softpart 0.00800 3.08 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.69 6 10 Total cputime of ( 5042 )-th iteration 0.26000 / 1093.504 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5043 127 2 3 ---- TOTAL ENERGY FOR 5043 -TH ITER= -78.605307929616 edel = -0.114222D-06 : SOLVER = SUBMAT + RMM3 KI= 30.024034493308 HA= 285.495441807450 XC= -23.841278402775 LO= -597.591417899564 NL= 17.364742443286 EW= 209.943169628680 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 8 Subroutines ( 5043) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.00 8 1 2 11 betar_dot_Psi 0.03000 18.75 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 16.88 36 3 4 8 m_XC_cal_potential 0.02400 15.00 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.75 2 5 6 22 m_CD_softpart 0.00700 4.38 1 6 7 10 modified_gram_schmidt 0.00400 2.50 2 7 8 12 energy_eigen_values 0.00400 2.50 2 8 Total cputime of ( 5043 )-th iteration 0.16000 / 1093.664 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5044 127 2 4 ---- TOTAL ENERGY FOR 5044 -TH ITER= -78.605308010782 edel = -0.811664D-07 : SOLVER = SUBMAT + RMM3 KI= 30.024070454401 HA= 285.498152772999 XC= -23.841291047721 LO= -597.594167791488 NL= 17.364757972347 EW= 209.943169628680 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5045 127 2 5 ---- TOTAL ENERGY FOR 5045 -TH ITER= -78.605308071756 edel = -0.609735D-07 : SOLVER = SUBMAT + RMM3 KI= 30.024144063247 HA= 285.503694862153 XC= -23.841319445592 LO= -597.599801342207 NL= 17.364804161963 EW= 209.943169628680 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5046 127 2 6 ---- TOTAL ENERGY FOR 5046 -TH ITER= -78.605308074290 edel = -0.253470D-08 : SOLVER = SUBMAT + RMM3 KI= 30.024138151106 HA= 285.503621189525 XC= -23.841316035685 LO= -597.599725166097 NL= 17.364804158181 EW= 209.943169628680 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5047 127 2 7 ---- TOTAL ENERGY FOR 5047 -TH ITER= -78.605308074572 edel = -0.281517D-09 : SOLVER = SUBMAT + RMM3 KI= 30.024138736753 HA= 285.503734066838 XC= -23.841315878509 LO= -597.599843894307 NL= 17.364809265973 EW= 209.943169628680 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.2815D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.966671221398D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 5047 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 2 8.414448 5.413358 10.616594 0.000159 0.000000 0.000953 0.000967 !forc 2 12 5.759673 1.804453 35.263801 -0.000159 0.000000 -0.000953 0.000967 !forc 3 4 10.474209 1.804453 9.122072 -0.000055 0.000000 0.000784 0.000786 !forc 4 14 3.699912 5.413358 36.758323 0.000055 0.000000 -0.000784 0.000786 !forc 5 1 4.297916 5.413358 12.034993 0.000101 0.000000 0.000717 0.000724 !forc 6 11 9.876205 1.804453 33.845402 -0.000101 0.000000 -0.000717 0.000724 !forc 7 13 10.362106 5.413358 36.578877 0.000051 0.000000 -0.000664 0.000666 !forc 8 3 3.812015 1.804453 9.301518 -0.000051 0.000000 0.000664 0.000666 !forc 9 5 0.067277 1.804453 6.846196 -0.000144 0.000000 0.000566 0.000584 !forc 10 15 -0.134764 5.413358 39.054389 0.000144 0.000000 -0.000566 0.000584 STRESS TENSOR KI 0.0042169756 -0.0000000000 0.0000091915 -0.0000000000 0.0042238014 -0.0000000000 0.0000091915 -0.0000000000 0.0042860097 STRESS TENSOR G1 -0.0004186312 0.0000000000 -0.0000044592 0.0000000000 -0.0004169243 0.0000000000 -0.0000044592 0.0000000000 -0.0004287793 STRESS TENSOR G2 0.0002966101 -0.0000000000 0.0000029580 -0.0000000000 0.0002965053 -0.0000000000 0.0000029580 -0.0000000000 0.0003027480 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014260243 0.0000000000 -0.0000000000 0.0000000000 -0.0014260243 0.0000000000 -0.0000000000 0.0000000000 -0.0014260243 STRESS TENSOR XC -0.0015480454 0.0000000000 -0.0000015012 0.0000000000 -0.0015464432 0.0000000000 -0.0000015012 0.0000000000 -0.0015520557 STRESS TENSOR LO -0.1222563223 -0.0000000000 0.0010377503 -0.0000000000 -0.1241586962 0.0000000000 0.0010377503 0.0000000000 0.1178616975 STRESS TENSOR HA 0.0590078265 0.0000000000 -0.0003392682 0.0000000000 0.0598038937 -0.0000000000 -0.0003392682 -0.0000000000 -0.0583012728 STRESS TENSOR NL 0.0051620947 0.0000000000 -0.0000517298 0.0000000000 0.0051644981 -0.0000000000 -0.0000517298 -0.0000000000 0.0051309529 STRESS TENSOR EW 0.0554173247 0.0000000000 -0.0006541455 0.0000000000 0.0565061024 -0.0000000000 -0.0006541455 -0.0000000000 -0.0674275308 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000001462 -0.0000000000 0.0000002972 -0.0000000000 -0.0000068439 0.0000000000 0.0000002972 0.0000000000 -0.0000021991 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000001462 -0.0000000000 0.0000002972 -0.0000000000 -0.0000068439 0.0000000000 0.0000002972 0.0000000000 -0.0000021991 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.29791560 5.41335771 12.03499304 0.3030289 0.7500000 0.2623302 !ion 2 8.41444807 5.41335771 10.61659383 0.5919328 0.7500000 0.2315558 !ion 3 3.81201488 1.80445257 9.30151771 0.2686283 0.2500000 0.2027630 !ion 4 10.47420905 1.80445257 9.12207197 0.7364086 0.2500000 0.1990593 !ion 5 0.06727736 1.80445257 6.84619593 0.0054308 0.2500000 0.1491551 !ion 6 6.99070164 1.80445257 6.17492075 0.4915032 0.2500000 0.1347444 !ion 7 0.00389138 5.41335771 4.20276275 0.0007071 0.7500000 0.0915626 !ion 8 7.13396262 5.41335771 3.60547570 0.5012972 0.7500000 0.0787702 !ion 9 3.37401080 5.41335771 1.28859730 0.2370457 0.7500000 0.0281779 !ion 10 10.88204333 5.41335771 1.28057206 0.7642360 0.7500000 0.0282350 !ion 11 9.87620541 1.80445257 33.84540153 0.6969711 0.2500000 0.7376698 !ion 12 5.75967294 1.80445257 35.26380075 0.4080672 0.2500000 0.7684442 !ion 13 10.36210613 5.41335771 36.57887686 0.7313717 0.7500000 0.7972370 !ion 14 3.69991197 5.41335771 36.75832260 0.2635914 0.7500000 0.8009407 !ion 15 -0.13476374 5.41335771 39.05438943 -0.0054308 0.7500000 0.8508449 !ion 16 7.18341937 5.41335771 39.70547382 0.5084968 0.7500000 0.8652556 !ion 17 -0.07137775 1.80445257 41.69782261 -0.0007071 0.2500000 0.9084374 !ion 18 7.04015839 1.80445257 42.27491887 0.4987028 0.2500000 0.9212298 !ion 19 10.80011021 1.80445257 44.59179727 0.7629543 0.2500000 0.9718221 !ion 20 3.29207768 1.80445257 44.59982251 0.2357640 0.2500000 0.9717650 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05612532 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.005616 0.016381 0.023465 0.070727 0.082182 0.098592 ik = 2 0.029466 0.042340 0.048906 0.097963 0.099232 0.129247 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 10 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07400 3 1 2 15 m_ES_Vnonlocal_W 0.04100 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 36 3 4 11 betar_dot_Psi 0.02800 10 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01200 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00600 2 8 9 10 modified_gram_schmidt 0.00400 2 9 10 23 m_CD_hardpart 0.00100 1 10 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303029 0.750000 0.262330 4.2979 5.4134 12.0350 1 1 1 !** 2 0.591933 0.750000 0.231556 8.4144 5.4134 10.6166 1 1 1 !** 3 0.268628 0.250000 0.202763 3.8120 1.8045 9.3015 1 1 1 !** 4 0.736409 0.250000 0.199059 10.4742 1.8045 9.1221 1 1 1 !** 5 0.005431 0.250000 0.149155 0.0673 1.8045 6.8462 1 1 1 !** 6 0.491503 0.250000 0.134744 6.9907 1.8045 6.1749 1 1 1 !** 7 0.000707 0.750000 0.091563 0.0039 5.4134 4.2028 1 1 1 !** 8 0.501297 0.750000 0.078770 7.1340 5.4134 3.6055 1 1 1 !** 9 0.237046 0.750000 0.028178 3.3740 5.4134 1.2886 1 1 1 !** 10 0.764236 0.750000 0.028235 10.8820 5.4134 1.2806 1 1 1 !** 11 0.696971 0.250000 0.737670 9.8762 1.8045 33.8454 1 1 1 !** 12 0.408067 0.250000 0.768444 5.7597 1.8045 35.2638 1 1 1 !** 13 0.731372 0.750000 0.797237 10.3621 5.4134 36.5789 1 1 1 !** 14 0.263591 0.750000 0.800941 3.6999 5.4134 36.7583 1 1 1 !** 15 -0.005431 0.750000 0.850845 -0.1348 5.4134 39.0544 1 1 1 !** 16 0.508497 0.750000 0.865256 7.1834 5.4134 39.7055 1 1 1 !** 17 -0.000707 0.250000 0.908437 -0.0714 1.8045 41.6978 1 1 1 !** 18 0.498703 0.250000 0.921230 7.0402 1.8045 42.2749 1 1 1 !** 19 0.762954 0.250000 0.971822 10.8001 1.8045 44.5918 1 1 1 !** 20 0.235764 0.250000 0.971765 3.2921 1.8045 44.5998 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2416073852 -0.0000000000 -0.0201907885 b_vector 0.0000000000 7.2178102857 -0.0000000000 c_vector -0.0674863729 0.0000000000 45.9005853615 -- stress tensor obtained from iteration_unit_cell 127 -- -0.0000001462 -0.0000000000 0.0000002972 -0.0000000000 -0.0000068439 0.0000000000 0.0000002972 0.0000000000 -0.0000021991 -- current cps and pos -- 4.2979156022 5.4133577143 12.0349930437 0.3030289490 0.7500000000 0.2623302370 8.4144480725 5.4133577143 10.6165938266 0.5919328278 0.7500000000 0.2315557707 3.8120148783 1.8044525714 9.3015177150 0.2686282886 0.2500000000 0.2027630249 10.4742090461 1.8044525714 9.1220719736 0.7364086480 0.2500000000 0.1990593491 0.0672773642 1.8044525714 6.8461959304 0.0054307985 0.2500000000 0.1491550822 6.9907016439 1.8044525714 6.1749207540 0.4915031613 0.2500000000 0.1347443511 0.0038913777 5.4133577143 4.2027627479 0.0007071256 0.7500000000 0.0915626019 7.1339626207 5.4133577143 3.6054757016 0.5012972441 0.7500000000 0.0787701782 3.3740108018 5.4133577143 1.2885973028 0.2370457447 0.7500000000 0.0281779292 10.8820433279 5.4133577143 1.2805720624 0.7642359820 0.7500000000 0.0282349905 9.8762054101 1.8044525714 33.8454015293 0.6969710510 0.2500000000 0.7376697630 5.7596729398 1.8044525714 35.2638007464 0.4080671722 0.2500000000 0.7684442293 10.3621061340 5.4133577143 36.5788768580 0.7313717114 0.7500000000 0.7972369751 3.6999119663 5.4133577143 36.7583225994 0.2635913520 0.7500000000 0.8009406509 -0.1347637371 5.4133577143 39.0543894311 -0.0054307985 0.7500000000 0.8508449178 7.1834193684 5.4133577143 39.7054738190 0.5084968387 0.7500000000 0.8652556489 -0.0713777506 1.8044525714 41.6978226136 -0.0007071256 0.2500000000 0.9084373981 7.0401583916 1.8044525714 42.2749188713 0.4987027559 0.2500000000 0.9212298218 10.8001102106 1.8044525714 44.5917972701 0.7629542553 0.2500000000 0.9718220708 3.2920776844 1.8044525714 44.5998225106 0.2357640180 0.2500000000 0.9717650095 -- max. stress : 0.0000068439 -- -- force acting on the unit cell -- a_vector -0.0000020879 0.0000000000 0.0000042767 b_vector -0.0000000000 -0.0000493982 0.0000000000 c_vector 0.0000136505 -0.0000000000 -0.0001009608 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0007545060 -0.0000000000 -0.0003911480 b_vector 0.0000000000 0.0010460471 -0.0000000000 c_vector -0.0012596298 -0.0000000000 -0.0088844224 max: 0.0088844224 -- new lattice -- a_vector 14.2408528792 -0.0000000000 -0.0205819365 b_vector 0.0000000000 7.2188563328 -0.0000000000 c_vector -0.0687460027 0.0000000000 45.8917009392 -- new cps and pos -- 4.2973565261 5.4141422496 12.0325438619 0.3030289490 0.7500000000 0.2623302370 8.4137097811 5.4141422496 10.6143050540 0.5919328278 0.7500000000 0.2315557707 3.8115567903 1.8047140832 9.2996112092 0.2686282886 0.2500000000 0.2027630249 10.4734026802 1.8047140832 9.1200154015 0.7364086480 0.2500000000 0.1990593491 0.0670853865 1.8047140832 6.8448686494 0.0054307985 0.2500000000 0.1491550822 6.9901610738 1.8047140832 6.1735313778 0.4915031613 0.2500000000 0.1347443511 0.0037755092 5.4141422496 4.2019489905 0.0007071256 0.7500000000 0.0915626019 7.1334851677 5.4141422496 3.6045797927 0.5012972441 0.7500000000 0.0787701782 3.3737964555 5.4141422496 1.2882542383 0.2370457447 0.7500000000 0.0281779292 10.8814311416 5.4141422496 1.2800222815 0.7642359820 0.7500000000 0.0282349905 9.8747503504 1.8047140832 33.8385751408 0.6969710510 0.2500000000 0.7376697630 5.7583970955 1.8047140832 35.2568139487 0.4080671722 0.2500000000 0.7684442293 10.3605500862 5.4141422496 36.5715077935 0.7313717114 0.7500000000 0.7972369751 3.6987041963 5.4141422496 36.7511036012 0.2635913520 0.7500000000 0.8009406509 -0.1358313891 5.4141422496 39.0468322898 -0.0054307985 0.7500000000 0.8508449178 7.1819458027 5.4141422496 39.6975876248 0.5084968387 0.7500000000 0.8652556489 -0.0725215118 1.8047140832 41.6897519487 -0.0007071256 0.2500000000 0.9084373981 7.0386217089 1.8047140832 42.2665392100 0.4987027559 0.2500000000 0.9212298218 10.7983104210 1.8047140832 44.5828647644 0.7629542553 0.2500000000 0.9718220708 3.2906757349 1.8047140832 44.5910967212 0.2357640180 0.2500000000 0.9717650095 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4412 0.0000 0.0002 14.2409 0.0000 -0.0687 0.0000 0.8704 0.0000 -0.0000 7.2189 0.0000 0.0007 -0.0000 0.1369 -0.0206 -0.0000 45.8917 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.24087 a2= 7.21886 a3= 45.89175 a.u. a = 90.00000 b = 90.16864 g = 90.00000 deg. axis angle 19.12279 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4412 0.0000 0.0002 14.2409 0.0000 -0.0687 0.0000 0.8704 0.0000 -0.0000 7.2189 0.0000 0.0007 -0.0000 0.1369 -0.0206 -0.0000 45.8917 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.297356526 5.414142250 12.032543862 0.000000000 2 8.413709781 5.414142250 10.614305054 0.000000000 3 3.811556790 1.804714083 9.299611209 0.000000000 4 10.473402680 1.804714083 9.120015401 0.000000000 5 0.067085386 1.804714083 6.844868649 0.000000000 6 6.990161074 1.804714083 6.173531378 0.000000000 7 0.003775509 5.414142250 4.201948990 0.000000000 8 7.133485168 5.414142250 3.604579793 0.000000000 9 3.373796456 5.414142250 1.288254238 0.000000000 10 10.881431142 5.414142250 1.280022281 0.000000000 11 9.874750350 1.804714083 33.838575141 0.000000000 12 5.758397095 1.804714083 35.256813949 0.000000000 13 10.360550086 5.414142250 36.571507793 0.000000000 14 3.698704196 5.414142250 36.751103601 0.000000000 15 -0.135831389 5.414142250 39.046832290 0.000000000 16 7.181945803 5.414142250 39.697587625 0.000000000 17 -0.072521512 1.804714083 41.689751949 0.000000000 18 7.038621709 1.804714083 42.266539210 0.000000000 19 10.798310421 1.804714083 44.582864764 0.000000000 20 3.290675735 1.804714083 44.591096721 0.000000000 === Symmetrized internal coordinates === 1 0.303028949 0.750000000 0.262330237 2 0.591932828 0.750000000 0.231555771 3 0.268628289 0.250000000 0.202763025 4 0.736408648 0.250000000 0.199059349 5 0.005430798 0.250000000 0.149155082 6 0.491503161 0.250000000 0.134744351 7 0.000707126 0.750000000 0.091562602 8 0.501297244 0.750000000 0.078770178 9 0.237045745 0.750000000 0.028177929 10 0.764235982 0.750000000 0.028234990 11 0.696971051 0.250000000 0.737669763 12 0.408067172 0.250000000 0.768444229 13 0.731371711 0.750000000 0.797236975 14 0.263591352 0.750000000 0.800940651 15 -0.005430798 0.750000000 0.850844918 16 0.508496839 0.750000000 0.865255649 17 -0.000707126 0.250000000 0.908437398 18 0.498702756 0.250000000 0.921229822 19 0.762954255 0.250000000 0.971822071 20 0.235764018 0.250000000 0.971765010 === Lattice parameters === a ,b ,c = 14.24086775 7.21885633 45.89175243 Bohr alpha,beta,gamma = 90.00000000 90.16863736 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 3.6094 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 3.6094 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 59 KNXP,KNYP,KNZP = 19 10 59 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 59 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5113 40753 40753 !pwBS kgp_reduced = 40753 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40753 !kgp = 40753 !kgp_reduced = 40753 !|| ista_kngp, iend_kngp = 1, 2038, mp_kngp = 2038, kngp = 40753 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 794 n_rGpv = 19 10 59 mmdim = 38 20 118 !pwBS: g_list size = 38 20 118 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 131157760 82273088 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 138881472 138659968 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3264 0.0683 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1088 0.0683 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5132 5132 6351 !# JJT(=sum(iba)) = 10206 MEAN GRV = 3.99977312 !# pwbs kg_gamma = 0 ! iba( 1) = 5074, nbase( 5074, 1) = 6351 ! iba( 2) = 5132, nbase( 5132, 2) = 5771 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2038, mp_kgpm = 2038, kgpm = 40753 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5074 <> !|| ik = 2 iba( 2) = 5132 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002023821312 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2023821312D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40753 newldg = 13549 Ewald sum = 0.209856640283D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 13 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.88200 1 1 2 8 m_XC_cal_potential 0.08700 4 2 3 15 m_ES_Vnonlocal_W 0.04100 8 3 4 11 betar_dot_Psi 0.03400 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03300 42 5 6 2 m_PP_vanderbilt_type 0.01900 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 4 m_PP_local_part 0.01300 1 8 9 16 evolve_WFs_in_subspace 0.01200 2 9 10 12 energy_eigen_values 0.01200 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00600 4 12 13 23 m_CD_hardpart 0.00100 1 13 <> ---- iteration(total, unitcell, ionic, elelctronic) = 5048 128 1 1 ---- TOTAL ENERGY FOR 5048 -TH ITER= -48.467760208767 edel = 0.301375D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.638965715771 HA= 221.205413041672 XC= -21.903588187211 LO= -526.778183408480 NL= 17.512992346783 EW= 209.856640282697 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1015, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 5048) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06000 23.08 6 1 2 17 decide_correction_vector 0.05400 20.77 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.15 54 3 4 15 m_ES_Vnonlocal_W 0.04100 15.77 8 4 5 20 prepare_Hloc_phi 0.03900 15.00 6 5 6 11 betar_dot_Psi 0.03000 11.54 10 6 7 8 m_XC_cal_potential 0.02500 9.62 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.00 2 8 9 22 m_CD_softpart 0.00700 2.69 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.31 6 10 Total cputime of ( 5048 )-th iteration 0.26000 / 1095.658 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5049 128 1 2 ---- TOTAL ENERGY FOR 5049 -TH ITER= -76.263072490185 edel = -0.277953D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.621624294799 HA= 297.901844015005 XC= -24.199429215399 LO= -613.165648784683 NL= 20.721896917396 EW= 209.856640282697 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 42, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5050 128 1 3 ---- TOTAL ENERGY FOR 5050 -TH ITER= -77.787413247075 edel = -0.152434D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.642348052383 HA= 300.759112623831 XC= -24.363820958167 LO= -615.310323610653 NL= 19.628630362835 EW= 209.856640282697 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5051 128 1 4 ---- TOTAL ENERGY FOR 5051 -TH ITER= -78.184592596717 edel = -0.397179D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.207966305614 HA= 299.432746793732 XC= -24.271414522824 LO= -613.304217049383 NL= 18.893685593447 EW= 209.856640282697 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5052 128 1 5 ---- TOTAL ENERGY FOR 5052 -TH ITER= -78.433054870938 edel = -0.248462D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.292294872074 HA= 295.704134741454 XC= -23.945637014299 LO= -607.947680465950 NL= 17.607192713086 EW= 209.856640282697 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5053 128 1 6 ---- TOTAL ENERGY FOR 5053 -TH ITER= -78.459122914326 edel = -0.260680D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.350919290865 HA= 295.261440951172 XC= -23.964288722072 LO= -607.599278578821 NL= 17.635443861834 EW= 209.856640282697 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5054 128 1 7 ---- TOTAL ENERGY FOR 5054 -TH ITER= -78.521199632034 edel = -0.620767D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.289595267692 HA= 292.934913441319 XC= -23.943364016634 LO= -605.147230226483 NL= 17.488245619373 EW= 209.856640282697 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5055 128 1 8 ---- TOTAL ENERGY FOR 5055 -TH ITER= -78.542898934477 edel = -0.216993D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.223835296516 HA= 291.916853574513 XC= -23.919288630902 LO= -604.055946703996 NL= 17.435007246694 EW= 209.856640282697 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 319, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5056 128 1 9 ---- TOTAL ENERGY FOR 5056 -TH ITER= -78.590202093816 edel = -0.473032D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.125658268925 HA= 288.343694506291 XC= -23.882201155737 LO= -600.447889511475 NL= 17.413895515483 EW= 209.856640282697 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1177, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5057 128 1 10 ---- TOTAL ENERGY FOR 5057 -TH ITER= -78.596120643819 edel = -0.591855D-02 : SOLVER = SUBMAT + PKOSUGI KI= 30.105756469691 HA= 287.477727786036 XC= -23.875044526869 LO= -599.565730452597 NL= 17.404529797223 EW= 209.856640282697 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2827, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5058 128 1 11 ---- TOTAL ENERGY FOR 5058 -TH ITER= -78.598998971680 edel = -0.287833D-02 : SOLVER = SUBMAT + RMM3 KI= 30.102706610348 HA= 287.308180300297 XC= -23.872265415040 LO= -599.394097072871 NL= 17.399836322888 EW= 209.856640282697 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3285, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 5058) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 23.26 8 1 2 8 m_XC_cal_potential 0.03600 20.93 2 2 3 11 betar_dot_Psi 0.03000 17.44 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02600 15.12 36 4 5 16 evolve_WFs_in_subspace 0.01300 7.56 2 5 6 22 m_CD_softpart 0.00800 4.65 1 6 7 12 energy_eigen_values 0.00500 2.91 2 7 8 10 modified_gram_schmidt 0.00100 0.58 2 8 9 23 m_CD_hardpart 0.00100 0.58 1 9 10 25 m_CD_mix_pulay 0.00100 0.58 1 10 Total cputime of ( 5058 )-th iteration 0.17200 / 1098.171 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5059 128 1 12 ---- TOTAL ENERGY FOR 5059 -TH ITER= -78.601272493684 edel = -0.227352D-02 : SOLVER = SUBMAT + RMM3 KI= 30.093520478285 HA= 286.869662085698 XC= -23.868639560625 LO= -598.950932832529 NL= 17.398477052791 EW= 209.856640282697 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3964, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 5059) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.95 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02900 18.35 36 2 3 11 betar_dot_Psi 0.02900 18.35 10 3 4 8 m_XC_cal_potential 0.02400 15.19 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.23 2 5 6 22 m_CD_softpart 0.00700 4.43 1 6 7 12 energy_eigen_values 0.00500 3.16 2 7 8 10 modified_gram_schmidt 0.00200 1.27 2 8 9 25 m_CD_mix_pulay 0.00100 0.63 1 9 Total cputime of ( 5059 )-th iteration 0.15800 / 1098.329 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5060 128 1 13 ---- TOTAL ENERGY FOR 5060 -TH ITER= -78.604019905800 edel = -0.274741D-02 : SOLVER = SUBMAT + RMM3 KI= 30.065771079034 HA= 286.117069354296 XC= -23.857146184836 LO= -598.178907686850 NL= 17.392553249859 EW= 209.856640282697 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4504, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5061 128 1 14 ---- TOTAL ENERGY FOR 5061 -TH ITER= -78.604837290894 edel = -0.817385D-03 : SOLVER = SUBMAT + RMM3 KI= 30.050094190033 HA= 285.811822184450 XC= -23.850739548070 LO= -597.849531285288 NL= 17.376876885283 EW= 209.856640282697 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2649, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5062 128 1 15 ---- TOTAL ENERGY FOR 5062 -TH ITER= -78.604939726855 edel = -0.102436D-03 : SOLVER = SUBMAT + RMM3 KI= 30.040083557583 HA= 285.837346981847 XC= -23.847119656539 LO= -597.863065109277 NL= 17.371174216834 EW= 209.856640282697 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2530, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5063 128 1 16 ---- TOTAL ENERGY FOR 5063 -TH ITER= -78.605172713658 edel = -0.232987D-03 : SOLVER = SUBMAT + RMM3 KI= 30.026407970847 HA= 285.456299464599 XC= -23.842142194201 LO= -597.465992385438 NL= 17.363614147839 EW= 209.856640282697 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5064 128 1 17 ---- TOTAL ENERGY FOR 5064 -TH ITER= -78.605267466454 edel = -0.947528D-04 : SOLVER = SUBMAT + RMM3 KI= 30.026809046159 HA= 285.500834700687 XC= -23.842569475790 LO= -597.510243793486 NL= 17.363261773279 EW= 209.856640282697 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5065 128 1 18 ---- TOTAL ENERGY FOR 5065 -TH ITER= -78.605285358369 edel = -0.178919D-04 : SOLVER = SUBMAT + RMM3 KI= 30.025266608501 HA= 285.452056836069 XC= -23.841944819254 LO= -597.460923831854 NL= 17.363619565473 EW= 209.856640282697 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5066 128 1 19 ---- TOTAL ENERGY FOR 5066 -TH ITER= -78.605295263561 edel = -0.990519D-05 : SOLVER = SUBMAT + RMM3 KI= 30.026085443493 HA= 285.421180703161 XC= -23.842112420157 LO= -597.432796529394 NL= 17.365707256639 EW= 209.856640282697 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5067 128 1 20 ---- TOTAL ENERGY FOR 5067 -TH ITER= -78.605295195720 edel = 0.678409D-07 : SOLVER = SUBMAT + RMM3 KI= 30.025004972201 HA= 285.387548047000 XC= -23.841668657746 LO= -597.397788861653 NL= 17.364969021781 EW= 209.856640282697 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5068 128 1 21 ---- TOTAL ENERGY FOR 5068 -TH ITER= -78.605298210273 edel = -0.301455D-05 : SOLVER = SUBMAT + RMM3 KI= 30.025330950584 HA= 285.409169002710 XC= -23.841796656504 LO= -597.419741739727 NL= 17.365099949967 EW= 209.856640282697 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5069 128 1 22 ---- TOTAL ENERGY FOR 5069 -TH ITER= -78.605298788629 edel = -0.578356D-06 : SOLVER = SUBMAT + RMM3 KI= 30.025288146130 HA= 285.410253555134 XC= -23.841767050066 LO= -597.420777468063 NL= 17.365063745539 EW= 209.856640282697 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5070 128 1 23 ---- TOTAL ENERGY FOR 5070 -TH ITER= -78.605299192305 edel = -0.403676D-06 : SOLVER = SUBMAT + RMM3 KI= 30.025340571819 HA= 285.419265265388 XC= -23.841795031113 LO= -597.429803584775 NL= 17.365053303678 EW= 209.856640282697 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5071 128 1 24 ---- TOTAL ENERGY FOR 5071 -TH ITER= -78.605299268115 edel = -0.758096D-07 : SOLVER = SUBMAT + RMM3 KI= 30.025300276305 HA= 285.421676768907 XC= -23.841778918587 LO= -597.432170262209 NL= 17.365032584772 EW= 209.856640282697 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5072 128 1 25 ---- TOTAL ENERGY FOR 5072 -TH ITER= -78.605299357160 edel = -0.890452D-07 : SOLVER = SUBMAT + RMM3 KI= 30.025237757968 HA= 285.419483202123 XC= -23.841753365928 LO= -597.429933609773 NL= 17.365026375753 EW= 209.856640282697 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5073 128 1 26 ---- TOTAL ENERGY FOR 5073 -TH ITER= -78.605299378712 edel = -0.215516D-07 : SOLVER = SUBMAT + RMM3 KI= 30.025193590364 HA= 285.418708180108 XC= -23.841737299570 LO= -597.429120624020 NL= 17.365016491709 EW= 209.856640282697 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5074 128 1 27 ---- TOTAL ENERGY FOR 5074 -TH ITER= -78.605299399303 edel = -0.205915D-07 : SOLVER = SUBMAT + RMM3 KI= 30.025201592950 HA= 285.418775446501 XC= -23.841739512041 LO= -597.429205534576 NL= 17.365028325166 EW= 209.856640282697 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5075 128 1 28 ---- TOTAL ENERGY FOR 5075 -TH ITER= -78.605299415610 edel = -0.163063D-07 : SOLVER = SUBMAT + RMM3 KI= 30.025207513741 HA= 285.418563795337 XC= -23.841740839884 LO= -597.429004710687 NL= 17.365034543185 EW= 209.856640282697 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5076 128 1 29 ---- TOTAL ENERGY FOR 5076 -TH ITER= -78.605299419631 edel = -0.402109D-08 : SOLVER = SUBMAT + RMM3 KI= 30.025190144952 HA= 285.417950116964 XC= -23.841734161664 LO= -597.428372586112 NL= 17.365026783532 EW= 209.856640282697 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5077 128 1 30 ---- TOTAL ENERGY FOR 5077 -TH ITER= -78.605299417134 edel = 0.249622D-08 : SOLVER = SUBMAT + RMM3 KI= 30.025188366974 HA= 285.417975529901 XC= -23.841733218629 LO= -597.428395082863 NL= 17.365024704786 EW= 209.856640282697 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5078 128 1 31 ---- TOTAL ENERGY FOR 5078 -TH ITER= -78.605299418377 edel = -0.124238D-08 : SOLVER = SUBMAT + RMM3 KI= 30.025191073626 HA= 285.418139311689 XC= -23.841734130888 LO= -597.428561253152 NL= 17.365025297651 EW= 209.856640282697 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1242D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.983677229008D-03 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 5078 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 2 8.413710 5.414142 10.614305 0.000193 0.000000 0.000965 0.000984 !forc 2 12 5.758397 1.804714 35.256814 -0.000193 0.000000 -0.000965 0.000984 !forc 3 4 10.473403 1.804714 9.120015 -0.000063 0.000000 0.000835 0.000837 !forc 4 14 3.698704 5.414142 36.751104 0.000063 0.000000 -0.000835 0.000837 !forc 5 1 4.297357 5.414142 12.032544 0.000100 0.000000 0.000730 0.000737 !forc 6 11 9.874750 1.804714 33.838575 -0.000100 0.000000 -0.000730 0.000737 !forc 7 13 10.360550 5.414142 36.571508 0.000056 0.000000 -0.000706 0.000708 !forc 8 3 3.811557 1.804714 9.299611 -0.000056 0.000000 0.000706 0.000708 !forc 9 5 0.067085 1.804714 6.844869 -0.000156 0.000000 0.000542 0.000564 !forc 10 15 -0.135831 5.414142 39.046832 0.000156 0.000000 -0.000542 0.000564 STRESS TENSOR KI 0.0042176056 0.0000000000 0.0000092705 0.0000000000 0.0042240081 0.0000000000 0.0000092705 0.0000000000 0.0042869138 STRESS TENSOR G1 -0.0004186617 0.0000000000 -0.0000044582 0.0000000000 -0.0004169583 -0.0000000000 -0.0000044582 -0.0000000000 -0.0004288399 STRESS TENSOR G2 0.0002966312 0.0000000000 0.0000029571 0.0000000000 0.0002965300 0.0000000000 0.0000029571 0.0000000000 0.0003027902 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014261975 0.0000000000 0.0000000000 0.0000000000 -0.0014261975 -0.0000000000 0.0000000000 -0.0000000000 -0.0014261975 STRESS TENSOR XC -0.0015482279 0.0000000000 -0.0000015011 0.0000000000 -0.0015466257 -0.0000000000 -0.0000015011 -0.0000000000 -0.0015522472 STRESS TENSOR LO -0.1222349151 0.0000000000 0.0010437651 0.0000000000 -0.1241343577 -0.0000000000 0.0010437651 -0.0000000000 0.1178391668 STRESS TENSOR HA 0.0589962167 0.0000000000 -0.0003423522 0.0000000000 0.0597916473 0.0000000000 -0.0003423522 0.0000000000 -0.0582894627 STRESS TENSOR NL 0.0051629194 0.0000000000 -0.0000516461 0.0000000000 0.0051649553 0.0000000000 -0.0000516461 0.0000000000 0.0051315358 STRESS TENSOR EW 0.0554065926 0.0000000000 -0.0006571277 0.0000000000 0.0564931630 0.0000000000 -0.0006571277 0.0000000000 -0.0674176740 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000001913 0.0000000000 0.0000004086 0.0000000000 -0.0000072098 0.0000000000 0.0000004086 0.0000000000 -0.0000017674 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000001913 0.0000000000 0.0000004086 0.0000000000 -0.0000072098 0.0000000000 0.0000004086 0.0000000000 -0.0000017674 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.29735653 5.41414225 12.03254386 0.3030289 0.7500000 0.2623302 !ion 2 8.41370978 5.41414225 10.61430505 0.5919328 0.7500000 0.2315558 !ion 3 3.81155679 1.80471408 9.29961121 0.2686283 0.2500000 0.2027630 !ion 4 10.47340268 1.80471408 9.12001540 0.7364086 0.2500000 0.1990593 !ion 5 0.06708539 1.80471408 6.84486865 0.0054308 0.2500000 0.1491551 !ion 6 6.99016107 1.80471408 6.17353138 0.4915032 0.2500000 0.1347444 !ion 7 0.00377551 5.41414225 4.20194899 0.0007071 0.7500000 0.0915626 !ion 8 7.13348517 5.41414225 3.60457979 0.5012972 0.7500000 0.0787702 !ion 9 3.37379646 5.41414225 1.28825424 0.2370457 0.7500000 0.0281779 !ion 10 10.88143114 5.41414225 1.28002228 0.7642360 0.7500000 0.0282350 !ion 11 9.87475035 1.80471408 33.83857514 0.6969711 0.2500000 0.7376698 !ion 12 5.75839710 1.80471408 35.25681395 0.4080672 0.2500000 0.7684442 !ion 13 10.36055009 5.41414225 36.57150779 0.7313717 0.7500000 0.7972370 !ion 14 3.69870420 5.41414225 36.75110360 0.2635914 0.7500000 0.8009407 !ion 15 -0.13583139 5.41414225 39.04683229 -0.0054308 0.7500000 0.8508449 !ion 16 7.18194580 5.41414225 39.69758762 0.5084968 0.7500000 0.8652556 !ion 17 -0.07252151 1.80471408 41.68975195 -0.0007071 0.2500000 0.9084374 !ion 18 7.03862171 1.80471408 42.26653921 0.4987028 0.2500000 0.9212298 !ion 19 10.79831042 1.80471408 44.58286476 0.7629543 0.2500000 0.9718221 !ion 20 3.29067573 1.80471408 44.59109672 0.2357640 0.2500000 0.9717650 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.06398160 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.005636 0.016409 0.023503 0.070758 0.082225 0.098630 ik = 2 0.029494 0.042376 0.048939 0.097971 0.099227 0.129269 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07400 3 1 2 15 m_ES_Vnonlocal_W 0.04100 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 36 3 4 11 betar_dot_Psi 0.02900 10 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01300 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00600 2 8 9 25 m_CD_mix_pulay 0.00200 1 9 10 10 modified_gram_schmidt 0.00100 2 10 11 23 m_CD_hardpart 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303029 0.750000 0.262330 4.2974 5.4141 12.0325 1 1 1 !** 2 0.591933 0.750000 0.231556 8.4137 5.4141 10.6143 1 1 1 !** 3 0.268628 0.250000 0.202763 3.8116 1.8047 9.2996 1 1 1 !** 4 0.736409 0.250000 0.199059 10.4734 1.8047 9.1200 1 1 1 !** 5 0.005431 0.250000 0.149155 0.0671 1.8047 6.8449 1 1 1 !** 6 0.491503 0.250000 0.134744 6.9902 1.8047 6.1735 1 1 1 !** 7 0.000707 0.750000 0.091563 0.0038 5.4141 4.2019 1 1 1 !** 8 0.501297 0.750000 0.078770 7.1335 5.4141 3.6046 1 1 1 !** 9 0.237046 0.750000 0.028178 3.3738 5.4141 1.2883 1 1 1 !** 10 0.764236 0.750000 0.028235 10.8814 5.4141 1.2800 1 1 1 !** 11 0.696971 0.250000 0.737670 9.8748 1.8047 33.8386 1 1 1 !** 12 0.408067 0.250000 0.768444 5.7584 1.8047 35.2568 1 1 1 !** 13 0.731372 0.750000 0.797237 10.3606 5.4141 36.5715 1 1 1 !** 14 0.263591 0.750000 0.800941 3.6987 5.4141 36.7511 1 1 1 !** 15 -0.005431 0.750000 0.850845 -0.1358 5.4141 39.0468 1 1 1 !** 16 0.508497 0.750000 0.865256 7.1819 5.4141 39.6976 1 1 1 !** 17 -0.000707 0.250000 0.908437 -0.0725 1.8047 41.6898 1 1 1 !** 18 0.498703 0.250000 0.921230 7.0386 1.8047 42.2665 1 1 1 !** 19 0.762954 0.250000 0.971822 10.7983 1.8047 44.5829 1 1 1 !** 20 0.235764 0.250000 0.971765 3.2907 1.8047 44.5911 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2408528792 -0.0000000000 -0.0205819365 b_vector 0.0000000000 7.2188563328 -0.0000000000 c_vector -0.0687460027 0.0000000000 45.8917009392 -- stress tensor obtained from iteration_unit_cell 128 -- 0.0000001913 0.0000000000 0.0000004086 0.0000000000 -0.0000072098 0.0000000000 0.0000004086 0.0000000000 -0.0000017674 -- current cps and pos -- 4.2973565261 5.4141422496 12.0325438619 0.3030289490 0.7500000000 0.2623302370 8.4137097811 5.4141422496 10.6143050540 0.5919328278 0.7500000000 0.2315557707 3.8115567903 1.8047140832 9.2996112092 0.2686282886 0.2500000000 0.2027630249 10.4734026802 1.8047140832 9.1200154015 0.7364086480 0.2500000000 0.1990593491 0.0670853865 1.8047140832 6.8448686494 0.0054307985 0.2500000000 0.1491550822 6.9901610738 1.8047140832 6.1735313778 0.4915031613 0.2500000000 0.1347443511 0.0037755092 5.4141422496 4.2019489905 0.0007071256 0.7500000000 0.0915626019 7.1334851677 5.4141422496 3.6045797927 0.5012972441 0.7500000000 0.0787701782 3.3737964555 5.4141422496 1.2882542383 0.2370457447 0.7500000000 0.0281779292 10.8814311416 5.4141422496 1.2800222815 0.7642359820 0.7500000000 0.0282349905 9.8747503504 1.8047140832 33.8385751408 0.6969710510 0.2500000000 0.7376697630 5.7583970955 1.8047140832 35.2568139487 0.4080671722 0.2500000000 0.7684442293 10.3605500862 5.4141422496 36.5715077935 0.7313717114 0.7500000000 0.7972369751 3.6987041963 5.4141422496 36.7511036012 0.2635913520 0.7500000000 0.8009406509 -0.1358313891 5.4141422496 39.0468322898 -0.0054307985 0.7500000000 0.8508449178 7.1819458027 5.4141422496 39.6975876248 0.5084968387 0.7500000000 0.8652556489 -0.0725215118 1.8047140832 41.6897519487 -0.0007071256 0.2500000000 0.9084373981 7.0386217089 1.8047140832 42.2665392100 0.4987027559 0.2500000000 0.9212298218 10.7983104210 1.8047140832 44.5828647644 0.7629542553 0.2500000000 0.9718220708 3.2906757349 1.8047140832 44.5910967212 0.2357640180 0.2500000000 0.9717650095 -- max. stress : 0.0000072098 -- -- force acting on the unit cell -- a_vector 0.0000027154 0.0000000000 0.0000058550 b_vector -0.0000000000 -0.0000520465 0.0000000000 c_vector 0.0000187374 -0.0000000000 -0.0000811388 !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0005740909 -0.0000000000 -0.0002935918 b_vector -0.0000000000 0.0007481644 -0.0000000000 c_vector -0.0009455855 -0.0000000000 -0.0069041134 max: 0.0069041134 -- new lattice -- a_vector 14.2402787883 -0.0000000000 -0.0208755283 b_vector 0.0000000000 7.2196044971 -0.0000000000 c_vector -0.0696915882 0.0000000000 45.8847968258 -- new cps and pos -- 4.2969345042 5.4147033729 12.0306437374 0.3030289490 0.7500000000 0.2623302370 8.4131510021 5.4147033729 10.6125325801 0.5919328278 0.7500000000 0.2315557707 3.8112108435 1.8049011243 9.2981324432 0.2686282886 0.2500000000 0.2027630249 10.4727916871 1.8049011243 9.1184248696 0.7364086480 0.2500000000 0.1990593491 0.0669412298 1.8049011243 6.8438372714 0.0054307985 0.2500000000 0.1491550822 6.9897514940 1.8049011243 6.1724567862 0.4915031613 0.2500000000 0.1347443511 0.0036885229 5.4147033729 4.2013166243 0.0007071256 0.7500000000 0.0915626019 7.1331228935 5.4147033729 3.6038887777 0.5012972441 0.7500000000 0.0787701782 3.3736337251 5.4147033729 1.2879900999 0.2370457447 0.7500000000 0.0281779292 10.8809657021 5.4147033729 1.2796029705 0.7642359820 0.7500000000 0.0282349905 9.8736526959 1.8049011243 33.8332775601 0.6969710510 0.2500000000 0.7376697630 5.7574361981 1.8049011243 35.2513887174 0.4080671722 0.2500000000 0.7684442293 10.3593763567 5.4147033729 36.5657888542 0.7313717114 0.7500000000 0.7972369751 3.6977955130 5.4147033729 36.7454964278 0.2635913520 0.7500000000 0.8009406509 -0.1366328180 5.4147033729 39.0409595544 -0.0054307985 0.7500000000 0.8508449178 7.1808357061 5.4147033729 39.6914645112 0.5084968387 0.7500000000 0.8652556489 -0.0733801111 1.8049011243 41.6834802015 -0.0007071256 0.2500000000 0.9084373981 7.0374643066 1.8049011243 42.2600325197 0.4987027559 0.2500000000 0.9212298218 10.7969534750 1.8049011243 44.5759311975 0.7629542553 0.2500000000 0.9718220708 3.2896214980 1.8049011243 44.5843183270 0.2357640180 0.2500000000 0.9717650095 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4412 0.0000 0.0002 14.2403 0.0000 -0.0697 0.0000 0.8703 0.0000 -0.0000 7.2196 0.0000 0.0007 -0.0000 0.1369 -0.0209 -0.0000 45.8848 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.24029 a2= 7.21960 a3= 45.88485 a.u. a = 90.00000 b = 90.17102 g = 90.00000 deg. axis angle 19.12444 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4412 0.0000 0.0002 14.2403 0.0000 -0.0697 0.0000 0.8703 0.0000 -0.0000 7.2196 0.0000 0.0007 -0.0000 0.1369 -0.0209 -0.0000 45.8848 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.296934504 5.414703373 12.030643737 0.000000000 2 8.413151002 5.414703373 10.612532580 0.000000000 3 3.811210843 1.804901124 9.298132443 0.000000000 4 10.472791687 1.804901124 9.118424870 0.000000000 5 0.066941230 1.804901124 6.843837271 0.000000000 6 6.989751494 1.804901124 6.172456786 0.000000000 7 0.003688523 5.414703373 4.201316624 0.000000000 8 7.133122894 5.414703373 3.603888778 0.000000000 9 3.373633725 5.414703373 1.287990100 0.000000000 10 10.880965702 5.414703373 1.279602970 0.000000000 11 9.873652696 1.804901124 33.833277560 0.000000000 12 5.757436198 1.804901124 35.251388717 0.000000000 13 10.359376357 5.414703373 36.565788854 0.000000000 14 3.697795513 5.414703373 36.745496428 0.000000000 15 -0.136632818 5.414703373 39.040959554 0.000000000 16 7.180835706 5.414703373 39.691464511 0.000000000 17 -0.073380111 1.804901124 41.683480202 0.000000000 18 7.037464307 1.804901124 42.260032520 0.000000000 19 10.796953475 1.804901124 44.575931197 0.000000000 20 3.289621498 1.804901124 44.584318327 0.000000000 === Symmetrized internal coordinates === 1 0.303028949 0.750000000 0.262330237 2 0.591932828 0.750000000 0.231555771 3 0.268628289 0.250000000 0.202763025 4 0.736408648 0.250000000 0.199059349 5 0.005430798 0.250000000 0.149155082 6 0.491503161 0.250000000 0.134744351 7 0.000707126 0.750000000 0.091562602 8 0.501297244 0.750000000 0.078770178 9 0.237045745 0.750000000 0.028177929 10 0.764235982 0.750000000 0.028234990 11 0.696971051 0.250000000 0.737669763 12 0.408067172 0.250000000 0.768444229 13 0.731371711 0.750000000 0.797236975 14 0.263591352 0.750000000 0.800940651 15 -0.005430798 0.750000000 0.850844918 16 0.508496839 0.750000000 0.865255649 17 -0.000707126 0.250000000 0.908437398 18 0.498702756 0.250000000 0.921229822 19 0.762954255 0.250000000 0.971822071 20 0.235764018 0.250000000 0.971765010 === Lattice parameters === a ,b ,c = 14.24029409 7.21960450 45.88484975 Bohr alpha,beta,gamma = 90.00000000 90.17101561 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 3.6098 0.0000 1.0000 0.0000 0.5000 0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 3.6098 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 59 KNXP,KNYP,KNZP = 19 10 59 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 59 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5113 40753 40753 !pwBS kgp_reduced = 40753 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40753 !kgp = 40753 !kgp_reduced = 40753 !|| ista_kngp, iend_kngp = 1, 2038, mp_kngp = 2038, kngp = 40753 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 794 n_rGpv = 19 10 59 mmdim = 38 20 118 !pwBS: g_list size = 38 20 118 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 142031104 138702528 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 99378752 99378944 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3264 0.0683 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1088 0.0683 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5131 5131 6345 !# JJT(=sum(iba)) = 10205 MEAN GRV = 3.99978769 !# pwbs kg_gamma = 0 ! iba( 1) = 5074, nbase( 5074, 1) = 6345 ! iba( 2) = 5131, nbase( 5131, 2) = 5743 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2038, mp_kgpm = 2038, kgpm = 40753 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5074 <> !|| ik = 2 iba( 2) = 5131 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002023997788 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2023997788D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40753 newldg = 13549 Ewald sum = 0.209791578843D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.89500 1 1 2 8 m_XC_cal_potential 0.08600 4 2 3 15 m_ES_Vnonlocal_W 0.04100 8 3 4 11 betar_dot_Psi 0.03500 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03300 42 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 16 evolve_WFs_in_subspace 0.01300 2 8 9 4 m_PP_local_part 0.01300 1 9 10 12 energy_eigen_values 0.01100 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00300 4 12 13 25 m_CD_mix_pulay 0.00200 1 13 14 23 m_CD_hardpart 0.00100 1 14 15 30 m_CD_wd_chgq 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 5079 129 1 1 ---- TOTAL ENERGY FOR 5079 -TH ITER= -47.701864286350 edel = 0.309034D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.149835806487 HA= 212.144049135336 XC= -21.876079280749 LO= -516.155844187559 NL= 17.244595396742 EW= 209.791578843394 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 721, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 5079) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05700 22.80 6 1 2 17 decide_correction_vector 0.05100 20.40 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04500 18.00 54 3 4 20 prepare_Hloc_phi 0.03900 15.60 6 4 5 15 m_ES_Vnonlocal_W 0.03700 14.80 8 5 6 11 betar_dot_Psi 0.02500 10.00 10 6 7 8 m_XC_cal_potential 0.02400 9.60 2 7 8 16 evolve_WFs_in_subspace 0.01500 6.00 2 8 9 22 m_CD_softpart 0.00800 3.20 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.40 6 10 Total cputime of ( 5079 )-th iteration 0.25000 / 1102.702 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5080 129 1 2 ---- TOTAL ENERGY FOR 5080 -TH ITER= -75.979386396865 edel = -0.282775D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.722381840195 HA= 305.634111479104 XC= -24.244849612277 LO= -620.725362213079 NL= 20.842753265799 EW= 209.791578843394 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 36, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5081 129 1 3 ---- TOTAL ENERGY FOR 5081 -TH ITER= -77.745149707175 edel = -0.176576D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.635726376433 HA= 303.183423828069 XC= -24.377259784289 LO= -617.681594998360 NL= 19.702976027579 EW= 209.791578843394 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 5081) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 21.97 6 1 2 17 decide_correction_vector 0.05000 18.94 6 2 3 15 m_ES_Vnonlocal_W 0.03900 14.77 8 3 4 13 m_ES_WF_in_Rspace(1) 0.03800 14.39 54 4 5 20 prepare_Hloc_phi 0.03800 14.39 6 5 6 8 m_XC_cal_potential 0.03600 13.64 2 6 7 11 betar_dot_Psi 0.02200 8.33 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.68 2 8 9 22 m_CD_softpart 0.00900 3.41 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.27 6 10 Total cputime of ( 5081 )-th iteration 0.26400 / 1103.216 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5082 129 1 4 ---- TOTAL ENERGY FOR 5082 -TH ITER= -78.165592219596 edel = -0.420443D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.196983635927 HA= 300.270574040834 XC= -24.271587881289 LO= -614.073955312100 NL= 18.920814453637 EW= 209.791578843394 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 5082) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 23.20 6 1 2 17 decide_correction_vector 0.05200 20.80 6 2 3 13 m_ES_WF_in_Rspace(1) 0.03900 15.60 54 3 4 20 prepare_Hloc_phi 0.03800 15.20 6 4 5 15 m_ES_Vnonlocal_W 0.03500 14.00 8 5 6 11 betar_dot_Psi 0.02600 10.40 10 6 7 8 m_XC_cal_potential 0.02400 9.60 2 7 8 16 evolve_WFs_in_subspace 0.01500 6.00 2 8 9 22 m_CD_softpart 0.00800 3.20 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.40 6 10 Total cputime of ( 5082 )-th iteration 0.25000 / 1103.466 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5083 129 1 5 ---- TOTAL ENERGY FOR 5083 -TH ITER= -78.441932463497 edel = -0.276340D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.292313658863 HA= 295.438783350990 XC= -23.947321323063 LO= -607.638870848412 NL= 17.621583854732 EW= 209.791578843394 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5084 129 1 6 ---- TOTAL ENERGY FOR 5084 -TH ITER= -78.465741313266 edel = -0.238088D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.308897282133 HA= 294.937173459770 XC= -23.949993348341 LO= -607.148193839514 NL= 17.594796289292 EW= 209.791578843394 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5085 129 1 7 ---- TOTAL ENERGY FOR 5085 -TH ITER= -78.520330766535 edel = -0.545895D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.286008257528 HA= 292.893976435495 XC= -23.942257735451 LO= -605.029248716607 NL= 17.479612149106 EW= 209.791578843394 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5086 129 1 8 ---- TOTAL ENERGY FOR 5086 -TH ITER= -78.530989406499 edel = -0.106586D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.265527319153 HA= 292.420774856625 XC= -23.934276187188 LO= -604.532158545143 NL= 17.457564306660 EW= 209.791578843394 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5087 129 1 9 ---- TOTAL ENERGY FOR 5087 -TH ITER= -78.562182166446 edel = -0.311928D-01 : SOLVER = SUBMAT + RMM3 KI= 30.193903613393 HA= 290.694744925760 XC= -23.906185440737 LO= -602.780199970647 NL= 17.443975862392 EW= 209.791578843394 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 891, (node 0) = 0 << CPU Time Consumption -- TOP 8 Subroutines ( 5087) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03700 24.83 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02500 16.78 36 2 3 11 betar_dot_Psi 0.02500 16.78 10 3 4 8 m_XC_cal_potential 0.02300 15.44 2 4 5 16 evolve_WFs_in_subspace 0.01400 9.40 2 5 6 22 m_CD_softpart 0.00700 4.70 1 6 7 12 energy_eigen_values 0.00400 2.68 2 7 8 10 modified_gram_schmidt 0.00200 1.34 2 8 Total cputime of ( 5087 )-th iteration 0.14900 / 1104.618 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5088 129 1 10 ---- TOTAL ENERGY FOR 5088 -TH ITER= -78.580770964971 edel = -0.185888D-01 : SOLVER = SUBMAT + RMM3 KI= 30.124925528099 HA= 289.036322444579 XC= -23.880692205148 LO= -601.057192217341 NL= 17.404286641447 EW= 209.791578843394 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1208, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5089 129 1 11 ---- TOTAL ENERGY FOR 5089 -TH ITER= -78.596795263640 edel = -0.160243D-01 : SOLVER = SUBMAT + RMM3 KI= 30.106302909317 HA= 287.622947705741 XC= -23.874174938552 LO= -599.633454271120 NL= 17.390004487580 EW= 209.791578843394 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3866, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5090 129 1 12 ---- TOTAL ENERGY FOR 5090 -TH ITER= -78.600312324517 edel = -0.351706D-02 : SOLVER = SUBMAT + RMM3 KI= 30.083195645371 HA= 285.821261554540 XC= -23.865161105363 LO= -597.814955025424 NL= 17.383767762965 EW= 209.791578843394 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3389, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5091 129 1 13 ---- TOTAL ENERGY FOR 5091 -TH ITER= -78.603634422006 edel = -0.332210D-02 : SOLVER = SUBMAT + RMM3 KI= 30.073094978813 HA= 286.047567749916 XC= -23.859851872548 LO= -598.050346256167 NL= 17.394322134586 EW= 209.791578843394 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3519, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5092 129 1 14 ---- TOTAL ENERGY FOR 5092 -TH ITER= -78.603585221243 edel = 0.492008D-04 : SOLVER = SUBMAT + RMM3 KI= 30.061785435816 HA= 286.048106930311 XC= -23.854443934341 LO= -598.039794626390 NL= 17.389182129967 EW= 209.791578843394 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2350, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5093 129 1 15 ---- TOTAL ENERGY FOR 5093 -TH ITER= -78.604653121009 edel = -0.106790D-02 : SOLVER = SUBMAT + RMM3 KI= 30.058666735168 HA= 285.894229054756 XC= -23.854195300873 LO= -597.880078899418 NL= 17.385146445964 EW= 209.791578843394 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2459, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5094 129 1 16 ---- TOTAL ENERGY FOR 5094 -TH ITER= -78.604885217841 edel = -0.232097D-03 : SOLVER = SUBMAT + RMM3 KI= 30.040031479539 HA= 285.749577877540 XC= -23.847058541401 LO= -597.708932817825 NL= 17.369917940912 EW= 209.791578843394 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 307, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5095 129 1 17 ---- TOTAL ENERGY FOR 5095 -TH ITER= -78.605052520630 edel = -0.167303D-03 : SOLVER = SUBMAT + RMM3 KI= 30.031785373450 HA= 285.683738439913 XC= -23.844477893985 LO= -597.633574173129 NL= 17.365896889727 EW= 209.791578843394 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5096 129 1 18 ---- TOTAL ENERGY FOR 5096 -TH ITER= -78.605232331426 edel = -0.179811D-03 : SOLVER = SUBMAT + RMM3 KI= 30.026516363297 HA= 285.462767270652 XC= -23.842444327895 LO= -597.407434162440 NL= 17.363783681567 EW= 209.791578843394 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5097 129 1 19 ---- TOTAL ENERGY FOR 5097 -TH ITER= -78.605262566364 edel = -0.302349D-04 : SOLVER = SUBMAT + RMM3 KI= 30.027981100566 HA= 285.445412761270 XC= -23.842837641964 LO= -597.393276451572 NL= 17.365878821941 EW= 209.791578843394 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5098 129 1 20 ---- TOTAL ENERGY FOR 5098 -TH ITER= -78.605279522343 edel = -0.169560D-04 : SOLVER = SUBMAT + RMM3 KI= 30.025210724261 HA= 285.337022311029 XC= -23.841726866690 LO= -597.281976283840 NL= 17.364611749503 EW= 209.791578843394 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5099 129 1 21 ---- TOTAL ENERGY FOR 5099 -TH ITER= -78.605284363837 edel = -0.484149D-05 : SOLVER = SUBMAT + RMM3 KI= 30.026081298708 HA= 285.336440381857 XC= -23.842129386795 LO= -597.282558743134 NL= 17.365303242133 EW= 209.791578843394 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5100 129 1 22 ---- TOTAL ENERGY FOR 5100 -TH ITER= -78.605284611500 edel = -0.247663D-06 : SOLVER = SUBMAT + RMM3 KI= 30.026300663286 HA= 285.322926295353 XC= -23.842181549961 LO= -597.269292860160 NL= 17.365383996587 EW= 209.791578843394 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5101 129 1 23 ---- TOTAL ENERGY FOR 5101 -TH ITER= -78.605287214225 edel = -0.260272D-05 : SOLVER = SUBMAT + RMM3 KI= 30.026217716242 HA= 285.338299662667 XC= -23.842147973209 LO= -597.284491694262 NL= 17.365256230944 EW= 209.791578843394 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5102 129 1 24 ---- TOTAL ENERGY FOR 5102 -TH ITER= -78.605288309923 edel = -0.109570D-05 : SOLVER = SUBMAT + RMM3 KI= 30.026232411988 HA= 285.354195892786 XC= -23.842156914830 LO= -597.300432565113 NL= 17.365294021852 EW= 209.791578843394 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5103 129 1 25 ---- TOTAL ENERGY FOR 5103 -TH ITER= -78.605288507277 edel = -0.197354D-06 : SOLVER = SUBMAT + RMM3 KI= 30.026168684523 HA= 285.355513702147 XC= -23.842130368083 LO= -597.301723671394 NL= 17.365304302136 EW= 209.791578843394 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5104 129 1 26 ---- TOTAL ENERGY FOR 5104 -TH ITER= -78.605288542996 edel = -0.357185D-07 : SOLVER = SUBMAT + RMM3 KI= 30.026097551679 HA= 285.356517568104 XC= -23.842098067957 LO= -597.302642456594 NL= 17.365258018379 EW= 209.791578843394 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5105 129 1 27 ---- TOTAL ENERGY FOR 5105 -TH ITER= -78.605288612990 edel = -0.699946D-07 : SOLVER = SUBMAT + RMM3 KI= 30.026108874101 HA= 285.355889071013 XC= -23.842100642553 LO= -597.302029993790 NL= 17.365265234845 EW= 209.791578843394 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5106 129 1 28 ---- TOTAL ENERGY FOR 5106 -TH ITER= -78.605288626026 edel = -0.130359D-07 : SOLVER = SUBMAT + RMM3 KI= 30.026108079810 HA= 285.353558959398 XC= -23.842099684999 LO= -597.299705542125 NL= 17.365270718495 EW= 209.791578843394 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5107 129 1 29 ---- TOTAL ENERGY FOR 5107 -TH ITER= -78.605288645459 edel = -0.194325D-07 : SOLVER = SUBMAT + RMM3 KI= 30.026109368219 HA= 285.354782677688 XC= -23.842100303669 LO= -597.300931829243 NL= 17.365272598152 EW= 209.791578843394 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5108 129 1 30 ---- TOTAL ENERGY FOR 5108 -TH ITER= -78.605288646354 edel = -0.895426D-09 : SOLVER = SUBMAT + RMM3 KI= 30.026107067161 HA= 285.354485368770 XC= -23.842098955735 LO= -597.300632291374 NL= 17.365271321430 EW= 209.791578843394 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.8954D-09 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 5108 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 2 8.413151 5.414703 10.612533 0.000219 0.000000 0.000977 0.001001 !forc 2 12 5.757436 1.804901 35.251389 -0.000219 0.000000 -0.000977 0.001001 !forc 3 4 10.472792 1.804901 9.118425 -0.000065 0.000000 0.000873 0.000875 !forc 4 14 3.697796 5.414703 36.745496 0.000065 0.000000 -0.000873 0.000875 !forc 5 1 4.296935 5.414703 12.030644 0.000098 0.000000 0.000748 0.000755 !forc 6 11 9.873653 1.804901 33.833278 -0.000098 0.000000 -0.000748 0.000755 !forc 7 13 10.359376 5.414703 36.565789 0.000062 0.000000 -0.000736 0.000739 !forc 8 3 3.811211 1.804901 9.298132 -0.000062 0.000000 0.000736 0.000739 !forc 9 5 0.066941 1.804901 6.843837 -0.000164 0.000000 0.000525 0.000550 !forc 10 15 -0.136633 5.414703 39.040960 0.000164 0.000000 -0.000525 0.000550 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 40753 newldg = 13549 Ewald sum = 0.209591815221D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 5108) >> no id subroutine name time(sec) r(%) count no(2) 1 8 m_XC_cal_potential 0.03600 18.27 3 1 2 15 m_ES_Vnonlocal_W 0.03500 17.77 8 2 3 13 m_ES_WF_in_Rspace(1) 0.03400 17.26 42 3 4 11 betar_dot_Psi 0.02600 13.20 12 4 5 16 evolve_WFs_in_subspace 0.01500 7.61 2 5 6 26 m_Force_term_drv_of_flmt 0.01500 7.61 1 6 7 12 energy_eigen_values 0.01100 5.58 4 7 8 22 m_CD_softpart 0.00700 3.55 1 8 9 10 modified_gram_schmidt 0.00600 3.05 4 9 10 23 m_CD_hardpart 0.00100 0.51 1 10 Total cputime of ( 5108 )-th iteration 0.19700 / 1107.831 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5109 129 2 1 ---- TOTAL ENERGY FOR 5109 -TH ITER= -78.605313553461 edel = -0.249071D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.023075356225 HA= 285.153739770252 XC= -23.840823996454 LO= -596.897382045970 NL= 17.364262141100 EW= 209.591815221386 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 5109) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 23.20 6 1 2 17 decide_correction_vector 0.05200 20.80 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.80 54 3 4 20 prepare_Hloc_phi 0.03900 15.60 6 4 5 15 m_ES_Vnonlocal_W 0.03700 14.80 8 5 6 11 betar_dot_Psi 0.02500 10.00 10 6 7 8 m_XC_cal_potential 0.02400 9.60 2 7 8 16 evolve_WFs_in_subspace 0.01500 6.00 2 8 9 22 m_CD_softpart 0.00800 3.20 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.40 6 10 Total cputime of ( 5109 )-th iteration 0.25000 / 1108.082 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5110 129 2 2 ---- TOTAL ENERGY FOR 5110 -TH ITER= -78.605313563424 edel = -0.996332D-08 : SOLVER = SUBMAT + PKOSUGI KI= 30.022969460249 HA= 285.145353653424 XC= -23.840789863112 LO= -596.889041434981 NL= 17.364379399610 EW= 209.591815221386 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 5110) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06500 25.10 6 1 2 17 decide_correction_vector 0.05400 20.85 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04600 17.76 54 3 4 20 prepare_Hloc_phi 0.04000 15.44 6 4 5 15 m_ES_Vnonlocal_W 0.03500 13.51 8 5 6 8 m_XC_cal_potential 0.02400 9.27 2 6 7 11 betar_dot_Psi 0.02100 8.11 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.79 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.25 6 9 10 22 m_CD_softpart 0.00700 2.70 1 10 Total cputime of ( 5110 )-th iteration 0.25900 / 1108.340 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5111 129 2 3 ---- TOTAL ENERGY FOR 5111 -TH ITER= -78.605313682302 edel = -0.118877D-06 : SOLVER = SUBMAT + RMM3 KI= 30.023021641015 HA= 285.147942890710 XC= -23.840813579734 LO= -596.891700167223 NL= 17.364420311545 EW= 209.591815221386 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 5111) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03400 22.67 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02800 18.67 36 2 3 8 m_XC_cal_potential 0.02300 15.33 2 3 4 11 betar_dot_Psi 0.02300 15.33 10 4 5 16 evolve_WFs_in_subspace 0.01500 10.00 2 5 6 22 m_CD_softpart 0.00700 4.67 1 6 7 12 energy_eigen_values 0.00600 4.00 2 7 8 10 modified_gram_schmidt 0.00400 2.67 2 8 9 23 m_CD_hardpart 0.00100 0.67 1 9 Total cputime of ( 5111 )-th iteration 0.15000 / 1108.490 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5112 129 2 4 ---- TOTAL ENERGY FOR 5112 -TH ITER= -78.605313766422 edel = -0.841203D-07 : SOLVER = SUBMAT + RMM3 KI= 30.023061175207 HA= 285.150689643263 XC= -23.840827501329 LO= -596.894489449960 NL= 17.364437145010 EW= 209.591815221386 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5113 129 2 5 ---- TOTAL ENERGY FOR 5113 -TH ITER= -78.605313832983 edel = -0.665610D-07 : SOLVER = SUBMAT + RMM3 KI= 30.023135344208 HA= 285.156245376702 XC= -23.840855975209 LO= -596.900137747473 NL= 17.364483947404 EW= 209.591815221386 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5114 129 2 6 ---- TOTAL ENERGY FOR 5114 -TH ITER= -78.605313835558 edel = -0.257521D-08 : SOLVER = SUBMAT + RMM3 KI= 30.023130441742 HA= 285.156255604258 XC= -23.840852899125 LO= -596.900146407969 NL= 17.364484204150 EW= 209.591815221386 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5115 129 2 7 ---- TOTAL ENERGY FOR 5115 -TH ITER= -78.605313835929 edel = -0.370875D-09 : SOLVER = SUBMAT + RMM3 KI= 30.023132299264 HA= 285.156423331144 XC= -23.840853154087 LO= -596.900321140767 NL= 17.364489607130 EW= 209.591815221386 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.3709D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.962428290495D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 5115 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 2 8.413917 5.414703 10.615951 0.000153 0.000000 0.000950 0.000962 !forc 2 12 5.756670 1.804901 35.247970 -0.000153 0.000000 -0.000950 0.000962 !forc 3 4 10.472565 1.804901 9.121479 -0.000050 0.000000 0.000774 0.000776 !forc 4 14 3.698022 5.414703 36.742442 0.000050 0.000000 -0.000774 0.000776 !forc 5 1 4.297278 5.414703 12.033263 0.000092 0.000000 0.000728 0.000734 !forc 6 11 9.873309 1.804901 33.830659 -0.000092 0.000000 -0.000728 0.000734 !forc 7 13 10.359593 5.414703 36.563211 0.000040 0.000000 -0.000666 0.000667 !forc 8 3 3.810994 1.804901 9.300710 -0.000040 0.000000 0.000666 0.000667 !forc 9 5 0.066366 1.804901 6.845676 -0.000129 0.000000 0.000563 0.000577 !forc 10 15 -0.136057 5.414703 39.039121 0.000129 0.000000 -0.000563 0.000577 STRESS TENSOR KI 0.0042180096 -0.0000000000 0.0000092737 -0.0000000000 0.0042238897 -0.0000000000 0.0000092737 -0.0000000000 0.0042868652 STRESS TENSOR G1 -0.0004187307 0.0000000000 -0.0000044594 0.0000000000 -0.0004170200 0.0000000000 -0.0000044594 0.0000000000 -0.0004288985 STRESS TENSOR G2 0.0002966775 -0.0000000000 0.0000029580 -0.0000000000 0.0002965707 -0.0000000000 0.0000029580 -0.0000000000 0.0003028289 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014262531 0.0000000000 0.0000000000 0.0000000000 -0.0014262531 0.0000000000 0.0000000000 0.0000000000 -0.0014262531 STRESS TENSOR XC -0.0015483063 0.0000000000 -0.0000015014 0.0000000000 -0.0015467024 0.0000000000 -0.0000015014 0.0000000000 -0.0015523227 STRESS TENSOR LO -0.1221335125 0.0000000000 0.0010482610 0.0000000000 -0.1240328277 -0.0000000000 0.0010482610 -0.0000000000 0.1177371786 STRESS TENSOR HA 0.0589462738 -0.0000000000 -0.0003445085 -0.0000000000 0.0597411770 0.0000000000 -0.0003445085 0.0000000000 -0.0582392958 STRESS TENSOR NL 0.0051630577 -0.0000000000 -0.0000516789 -0.0000000000 0.0051653342 -0.0000000000 -0.0000516789 -0.0000000000 0.0051317493 STRESS TENSOR EW 0.0553545520 -0.0000000000 -0.0006594664 -0.0000000000 0.0564416398 0.0000000000 -0.0006594664 0.0000000000 -0.0673663697 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000000744 0.0000000000 0.0000003795 0.0000000000 -0.0000074896 0.0000000000 0.0000003795 0.0000000000 -0.0000021951 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000000744 0.0000000000 0.0000003795 0.0000000000 -0.0000074896 0.0000000000 0.0000003795 0.0000000000 -0.0000021951 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.29727808 5.41470337 12.03326269 0.3030534 0.7500000 0.2623873 !ion 2 8.41391731 5.41470337 10.61595125 0.5919870 0.7500000 0.2316303 !ion 3 3.81099430 1.80490112 9.30071004 0.2686134 0.2500000 0.2028192 !ion 4 10.47256503 1.80490112 9.12147882 0.7363931 0.2500000 0.1991259 !ion 5 0.06636574 1.80490112 6.84567595 0.0053906 0.2500000 0.1491951 !ion 6 6.98953218 1.80490112 6.17392642 0.4914879 0.2500000 0.1347764 !ion 7 0.00363515 5.41470337 4.20285264 0.0007035 0.7500000 0.0915961 !ion 8 7.13305733 5.41470337 3.60510903 0.5012928 0.7500000 0.0787968 !ion 9 3.37334382 5.41470337 1.28809437 0.2370254 0.7500000 0.0281802 !ion 10 10.88091889 5.41470337 1.27976026 0.7642327 0.7500000 0.0282384 !ion 11 9.87330912 1.80490112 33.83065861 0.6969466 0.2500000 0.7376127 !ion 12 5.75666989 1.80490112 35.24797004 0.4080130 0.2500000 0.7683697 !ion 13 10.35959290 5.41470337 36.56321126 0.7313866 0.7500000 0.7971808 !ion 14 3.69802217 5.41470337 36.74244248 0.2636069 0.7500000 0.8008741 !ion 15 -0.13605733 5.41470337 39.03912088 -0.0053906 0.7500000 0.8508049 !ion 16 7.18105502 5.41470337 39.68999488 0.5085121 0.7500000 0.8652236 !ion 17 -0.07332674 1.80490112 41.68194418 -0.0007035 0.2500000 0.9084039 !ion 18 7.03752987 1.80490112 42.25881227 0.4987072 0.2500000 0.9212032 !ion 19 10.79724338 1.80490112 44.57582693 0.7629746 0.2500000 0.9718198 !ion 20 3.28966832 1.80490112 44.58416104 0.2357673 0.2500000 0.9717616 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05607813 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.005678 0.016455 0.023541 0.070777 0.082230 0.098652 ik = 2 0.029524 0.042408 0.048970 0.097971 0.099230 0.129255 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 10 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.03500 8 2 3 13 m_ES_WF_in_Rspace(1) 0.03000 36 3 4 11 betar_dot_Psi 0.02400 10 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01400 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00500 2 8 9 10 modified_gram_schmidt 0.00300 2 9 10 23 m_CD_hardpart 0.00100 1 10 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303053 0.750000 0.262387 4.2973 5.4147 12.0333 1 1 1 !** 2 0.591987 0.750000 0.231630 8.4139 5.4147 10.6160 1 1 1 !** 3 0.268613 0.250000 0.202819 3.8110 1.8049 9.3007 1 1 1 !** 4 0.736393 0.250000 0.199126 10.4726 1.8049 9.1215 1 1 1 !** 5 0.005391 0.250000 0.149195 0.0664 1.8049 6.8457 1 1 1 !** 6 0.491488 0.250000 0.134776 6.9895 1.8049 6.1739 1 1 1 !** 7 0.000704 0.750000 0.091596 0.0036 5.4147 4.2029 1 1 1 !** 8 0.501293 0.750000 0.078797 7.1331 5.4147 3.6051 1 1 1 !** 9 0.237025 0.750000 0.028180 3.3733 5.4147 1.2881 1 1 1 !** 10 0.764233 0.750000 0.028238 10.8809 5.4147 1.2798 1 1 1 !** 11 0.696947 0.250000 0.737613 9.8733 1.8049 33.8307 1 1 1 !** 12 0.408013 0.250000 0.768370 5.7567 1.8049 35.2480 1 1 1 !** 13 0.731387 0.750000 0.797181 10.3596 5.4147 36.5632 1 1 1 !** 14 0.263607 0.750000 0.800874 3.6980 5.4147 36.7424 1 1 1 !** 15 -0.005391 0.750000 0.850805 -0.1361 5.4147 39.0391 1 1 1 !** 16 0.508512 0.750000 0.865224 7.1811 5.4147 39.6900 1 1 1 !** 17 -0.000704 0.250000 0.908404 -0.0733 1.8049 41.6819 1 1 1 !** 18 0.498707 0.250000 0.921203 7.0375 1.8049 42.2588 1 1 1 !** 19 0.762975 0.250000 0.971820 10.7972 1.8049 44.5758 1 1 1 !** 20 0.235767 0.250000 0.971762 3.2897 1.8049 44.5842 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2402787883 -0.0000000000 -0.0208755283 b_vector 0.0000000000 7.2196044971 -0.0000000000 c_vector -0.0696915882 0.0000000000 45.8847968258 -- stress tensor obtained from iteration_unit_cell 129 -- 0.0000000744 0.0000000000 0.0000003795 0.0000000000 -0.0000074896 0.0000000000 0.0000003795 0.0000000000 -0.0000021951 -- current cps and pos -- 4.2972780795 5.4147033729 12.0332626887 0.3030533554 0.7500000000 0.2623873248 8.4139173057 5.4147033729 10.6159512535 0.5919870049 0.7500000000 0.2316303009 3.8109943017 1.8049011243 9.3007100375 0.2686133572 0.2500000000 0.2028191934 10.4725650277 1.8049011243 9.1214788207 0.7363930569 0.2500000000 0.1991258989 0.0663657380 1.8049011243 6.8456759478 0.0053905815 0.2500000000 0.1491951355 6.9895321844 1.8049011243 6.1739264198 0.4914879173 0.2500000000 0.1347763729 0.0036351472 5.4147033729 4.2028526441 0.0007035412 0.7500000000 0.0915960759 7.1330573336 5.4147033729 3.6051090274 0.5012927704 0.7500000000 0.0787967699 3.3733438210 5.4147033729 1.2880943722 0.2370253977 0.7500000000 0.0281801924 10.8809188851 5.4147033729 1.2797602600 0.7642327111 0.7500000000 0.0282384169 9.8733091206 1.8049011243 33.8306586088 0.6969466446 0.2500000000 0.7376126752 5.7566698944 1.8049011243 35.2479700439 0.4080129951 0.2500000000 0.7683696991 10.3595928984 5.4147033729 36.5632112600 0.7313866428 0.7500000000 0.7971808066 3.6980221724 5.4147033729 36.7424424768 0.2636069431 0.7500000000 0.8008741011 -0.1360573262 5.4147033729 39.0391208780 -0.0053905815 0.7500000000 0.8508048645 7.1810550157 5.4147033729 39.6899948777 0.5085120827 0.7500000000 0.8652236271 -0.0733267354 1.8049011243 41.6819441817 -0.0007035412 0.2500000000 0.9084039241 7.0375298665 1.8049011243 42.2588122700 0.4987072296 0.2500000000 0.9212032301 10.7972433791 1.8049011243 44.5758269253 0.7629746023 0.2500000000 0.9718198076 3.2896683150 1.8049011243 44.5841610375 0.2357672889 0.2500000000 0.9717615831 -- max. stress : 0.0000074896 -- -- force acting on the unit cell -- a_vector 0.0000010511 0.0000000000 0.0000054497 b_vector -0.0000000000 -0.0000540717 0.0000000000 c_vector 0.0000174071 -0.0000000000 -0.0001007485 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0007340836 -0.0000000000 -0.0003763979 b_vector 0.0000000000 0.0009675798 -0.0000000000 c_vector -0.0012122715 -0.0000000000 -0.0087951670 max: 0.0087951670 -- new lattice -- a_vector 14.2395447047 -0.0000000000 -0.0212519263 b_vector 0.0000000000 7.2205720770 -0.0000000000 c_vector -0.0709038597 0.0000000000 45.8760016588 -- new cps and pos -- 4.2967375283 5.4154290577 12.0308408797 0.3030533554 0.7500000000 0.2623873248 8.4132019389 5.4154290577 10.6136912037 0.5919870049 0.7500000000 0.2316303009 3.8105512451 1.8051430192 9.2988251033 0.2686133572 0.2500000000 0.2028191934 10.4717830590 1.8051430192 9.1194502983 0.7363930569 0.2500000000 0.1991258989 0.0661809158 1.8051430192 6.8443617226 0.0053905815 0.2500000000 0.1491951355 6.9890080056 1.8051430192 6.1725560440 0.4914879173 0.2500000000 0.1347763729 0.0035235915 5.4154290577 4.2020467765 0.0007035412 0.7500000000 0.0915960759 7.1325938197 5.4154290577 3.6042273111 0.5012927704 0.7500000000 0.0787967699 3.3731356625 5.4154290577 1.2877573068 0.2370253977 0.7500000000 0.0281801924 10.8803236418 5.4154290577 1.2792242428 0.7642327111 0.7500000000 0.0282384169 9.8719033167 1.8051430192 33.8239088528 0.6969466446 0.2500000000 0.7376126752 5.7554389061 1.8051430192 35.2410585288 0.4080129951 0.2500000000 0.7683696991 10.3580895998 5.4154290577 36.5559246292 0.7313866428 0.7500000000 0.7971808066 3.6968577860 5.4154290577 36.7352994342 0.2636069431 0.7500000000 0.8008741011 -0.1370847755 5.4154290577 39.0316399361 -0.0053905815 0.7500000000 0.8508048645 7.1796328393 5.4154290577 39.6821936885 0.5085120827 0.7500000000 0.8652236271 -0.0744274512 1.8051430192 41.6739548823 -0.0007035412 0.2500000000 0.9084039241 7.0360470253 1.8051430192 42.2505224214 0.4987072296 0.2500000000 0.9212032301 10.7955051825 1.8051430192 44.5669924257 0.7629746023 0.2500000000 0.9718198076 3.2883172032 1.8051430192 44.5755254897 0.2357672889 0.2500000000 0.9717615831 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4413 0.0000 0.0002 14.2395 0.0000 -0.0709 0.0000 0.8702 0.0000 -0.0000 7.2206 0.0000 0.0007 -0.0000 0.1370 -0.0213 -0.0000 45.8760 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.23956 a2= 7.22057 a3= 45.87606 a.u. a = 90.00000 b = 90.17407 g = 90.00000 deg. axis angle 19.12654 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4413 0.0000 0.0002 14.2395 0.0000 -0.0709 0.0000 0.8702 0.0000 -0.0000 7.2206 0.0000 0.0007 -0.0000 0.1370 -0.0213 -0.0000 45.8760 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.296737528 5.415429058 12.030840880 0.000000000 2 8.413201939 5.415429058 10.613691204 0.000000000 3 3.810551245 1.805143019 9.298825103 0.000000000 4 10.471783059 1.805143019 9.119450298 0.000000000 5 0.066180916 1.805143019 6.844361723 0.000000000 6 6.989008006 1.805143019 6.172556044 0.000000000 7 0.003523591 5.415429058 4.202046776 0.000000000 8 7.132593820 5.415429058 3.604227311 0.000000000 9 3.373135663 5.415429058 1.287757307 0.000000000 10 10.880323642 5.415429058 1.279224243 0.000000000 11 9.871903317 1.805143019 33.823908853 0.000000000 12 5.755438906 1.805143019 35.241058529 0.000000000 13 10.358089600 5.415429058 36.555924629 0.000000000 14 3.696857786 5.415429058 36.735299434 0.000000000 15 -0.137084776 5.415429058 39.031639936 0.000000000 16 7.179632839 5.415429058 39.682193688 0.000000000 17 -0.074427451 1.805143019 41.673954882 0.000000000 18 7.036047025 1.805143019 42.250522421 0.000000000 19 10.795505182 1.805143019 44.566992426 0.000000000 20 3.288317203 1.805143019 44.575525490 0.000000000 === Symmetrized internal coordinates === 1 0.303053355 0.750000000 0.262387325 2 0.591987005 0.750000000 0.231630301 3 0.268613357 0.250000000 0.202819193 4 0.736393057 0.250000000 0.199125899 5 0.005390582 0.250000000 0.149195135 6 0.491487917 0.250000000 0.134776373 7 0.000703541 0.750000000 0.091596076 8 0.501292770 0.750000000 0.078796770 9 0.237025398 0.750000000 0.028180192 10 0.764232711 0.750000000 0.028238417 11 0.696946645 0.250000000 0.737612675 12 0.408012995 0.250000000 0.768369699 13 0.731386643 0.750000000 0.797180807 14 0.263606943 0.750000000 0.800874101 15 -0.005390582 0.750000000 0.850804865 16 0.508512083 0.750000000 0.865223627 17 -0.000703541 0.250000000 0.908403924 18 0.498707230 0.250000000 0.921203230 19 0.762974602 0.250000000 0.971819808 20 0.235767289 0.250000000 0.971761583 === Lattice parameters === a ,b ,c = 14.23956056 7.22057208 45.87605645 Bohr alpha,beta,gamma = 90.00000000 90.17406517 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 3.6103 0.0000 1.0000 0.0000 0.5000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 3.6103 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 59 KNXP,KNYP,KNZP = 19 10 59 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 59 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5113 40757 40757 !pwBS kgp_reduced = 40757 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40757 !kgp = 40757 !kgp_reduced = 40757 !|| ista_kngp, iend_kngp = 1, 2038, mp_kngp = 2038, kngp = 40757 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 794 n_rGpv = 19 10 59 mmdim = 38 20 118 !pwBS: g_list size = 38 20 118 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 99462976 99288960 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 99458240 140726592 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3263 0.0683 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1088 0.0683 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5132 5132 6341 !# JJT(=sum(iba)) = 10206 MEAN GRV = 3.99982469 !# pwbs kg_gamma = 0 ! iba( 1) = 5074, nbase( 5074, 1) = 6341 ! iba( 2) = 5132, nbase( 5132, 2) = 5743 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2038, mp_kgpm = 2038, kgpm = 40757 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5074 <> !|| ik = 2 iba( 2) = 5132 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002024219057 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2024219057D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40757 newldg = 13549 Ewald sum = 0.209508517427D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 14 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.86700 1 1 2 8 m_XC_cal_potential 0.08700 4 2 3 15 m_ES_Vnonlocal_W 0.03500 8 3 4 13 m_ES_WF_in_Rspace(1) 0.03400 42 4 5 11 betar_dot_Psi 0.03000 12 5 6 2 m_PP_vanderbilt_type 0.01900 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 16 evolve_WFs_in_subspace 0.01400 2 8 9 4 m_PP_local_part 0.01300 1 9 10 12 energy_eigen_values 0.01000 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00500 4 12 13 23 m_CD_hardpart 0.00100 1 13 14 6 m_IS_structure_factor 0.00100 1 14 <> ---- iteration(total, unitcell, ionic, elelctronic) = 5116 130 1 1 ---- TOTAL ENERGY FOR 5116 -TH ITER= -48.295313116808 edel = 0.303100D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.615539536524 HA= 219.900019031958 XC= -21.883138806439 LO= -524.867799628708 NL= 17.432107482094 EW= 209.508517426892 PC= 0.000000000000 EN= -0.000558159129 PHYSICALLY CORRECT ENERGY = -48.295034037244 ### Warning(4202): Number of <> = 1141, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 5116) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.39 6 1 2 17 decide_correction_vector 0.05500 21.24 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 16.60 54 3 4 15 m_ES_Vnonlocal_W 0.04100 15.83 8 4 5 20 prepare_Hloc_phi 0.03900 15.06 6 5 6 11 betar_dot_Psi 0.02900 11.20 10 6 7 8 m_XC_cal_potential 0.02400 9.27 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.41 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.70 6 9 10 22 m_CD_softpart 0.00700 2.70 1 10 Total cputime of ( 5116 )-th iteration 0.25900 / 1110.444 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5117 130 1 2 ---- TOTAL ENERGY FOR 5117 -TH ITER= -76.164774783666 edel = -0.278695D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.683823326301 HA= 299.035007299438 XC= -24.198264126181 LO= -613.863150616565 NL= 20.669382496989 EW= 209.508517426892 PC= 0.000000000000 EN= -0.000090590540 PHYSICALLY CORRECT ENERGY = -76.164729488396 ### Warning(4202): Number of <> = 46, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5118 130 1 3 ---- TOTAL ENERGY FOR 5118 -TH ITER= -77.771546927486 edel = -0.160677D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.661174249432 HA= 300.568739042447 XC= -24.368685182649 LO= -614.757468634523 NL= 19.616176170915 EW= 209.508517426892 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5119 130 1 4 ---- TOTAL ENERGY FOR 5119 -TH ITER= -78.185013961916 edel = -0.413467D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.206417674106 HA= 299.042920748250 XC= -24.270308572037 LO= -612.563299657598 NL= 18.890738418471 EW= 209.508517426892 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5120 130 1 5 ---- TOTAL ENERGY FOR 5120 -TH ITER= -78.433065511004 edel = -0.248052D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.297708902012 HA= 295.369903734822 XC= -23.947263567536 LO= -607.283566533949 NL= 17.621634526756 EW= 209.508517426892 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5121 130 1 6 ---- TOTAL ENERGY FOR 5121 -TH ITER= -78.461775126296 edel = -0.287096D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.342327064958 HA= 294.814525358976 XC= -23.961234662571 LO= -606.796258680420 NL= 17.630348365869 EW= 209.508517426892 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5122 130 1 7 ---- TOTAL ENERGY FOR 5122 -TH ITER= -78.521560138015 edel = -0.597850D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.285481732382 HA= 292.572652055084 XC= -23.941930162530 LO= -604.428780662779 NL= 17.482499472935 EW= 209.508517426892 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5123 130 1 8 ---- TOTAL ENERGY FOR 5123 -TH ITER= -78.541319295745 edel = -0.197592D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.227369069699 HA= 291.653747722945 XC= -23.920575818201 LO= -603.444455774538 NL= 17.434078077459 EW= 209.508517426892 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 291, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5124 130 1 9 ---- TOTAL ENERGY FOR 5124 -TH ITER= -78.582371083595 edel = -0.410518D-01 : SOLVER = SUBMAT + RMM3 KI= 30.146682182469 HA= 288.862482949961 XC= -23.889311081197 LO= -600.621827715281 NL= 17.411085153561 EW= 209.508517426892 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1246, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 5124) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.16 8 1 2 11 betar_dot_Psi 0.02900 18.24 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 16.98 36 3 4 8 m_XC_cal_potential 0.02300 14.47 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.18 2 5 6 22 m_CD_softpart 0.00700 4.40 1 6 7 12 energy_eigen_values 0.00500 3.14 2 7 8 10 modified_gram_schmidt 0.00300 1.89 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 5124 )-th iteration 0.15900 / 1112.420 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5125 130 1 10 ---- TOTAL ENERGY FOR 5125 -TH ITER= -78.592973434190 edel = -0.106024D-01 : SOLVER = SUBMAT + RMM3 KI= 30.110735544212 HA= 287.601669336840 XC= -23.876140515583 LO= -599.338295884437 NL= 17.400540657887 EW= 209.508517426892 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 672, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5126 130 1 11 ---- TOTAL ENERGY FOR 5126 -TH ITER= -78.594011042009 edel = -0.103761D-02 : SOLVER = SUBMAT + RMM3 KI= 30.120762414212 HA= 287.790637955147 XC= -23.879164210104 LO= -599.543371927348 NL= 17.408607299193 EW= 209.508517426892 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2834, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5127 130 1 12 ---- TOTAL ENERGY FOR 5127 -TH ITER= -78.597189203077 edel = -0.317816D-02 : SOLVER = SUBMAT + RMM3 KI= 30.112223656919 HA= 287.064512248321 XC= -23.875405777594 LO= -598.812946911081 NL= 17.405910153466 EW= 209.508517426892 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3779, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5128 130 1 13 ---- TOTAL ENERGY FOR 5128 -TH ITER= -78.603517110945 edel = -0.632791D-02 : SOLVER = SUBMAT + RMM3 KI= 30.072473433801 HA= 285.954702687741 XC= -23.859461588346 LO= -597.671011990620 NL= 17.391262919588 EW= 209.508517426892 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4382, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5129 130 1 14 ---- TOTAL ENERGY FOR 5129 -TH ITER= -78.604735635384 edel = -0.121852D-02 : SOLVER = SUBMAT + RMM3 KI= 30.043329063797 HA= 285.210089686780 XC= -23.847586669940 LO= -596.894435926552 NL= 17.375350783640 EW= 209.508517426892 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2860, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5130 130 1 15 ---- TOTAL ENERGY FOR 5130 -TH ITER= -78.605107956580 edel = -0.372321D-03 : SOLVER = SUBMAT + RMM3 KI= 30.035428060869 HA= 285.281398103908 XC= -23.845136713992 LO= -596.952550598541 NL= 17.367235764284 EW= 209.508517426892 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2636, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5131 130 1 16 ---- TOTAL ENERGY FOR 5131 -TH ITER= -78.605177037729 edel = -0.690811D-04 : SOLVER = SUBMAT + RMM3 KI= 30.027758068287 HA= 285.200413426897 XC= -23.842502037860 LO= -596.862764758467 NL= 17.363400836521 EW= 209.508517426892 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5132 130 1 17 ---- TOTAL ENERGY FOR 5132 -TH ITER= -78.605220200678 edel = -0.431629D-04 : SOLVER = SUBMAT + RMM3 KI= 30.030401225003 HA= 285.297785549910 XC= -23.843966022217 LO= -596.964425008558 NL= 17.366466628293 EW= 209.508517426892 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5133 130 1 18 ---- TOTAL ENERGY FOR 5133 -TH ITER= -78.605274648879 edel = -0.544482D-04 : SOLVER = SUBMAT + RMM3 KI= 30.027228883064 HA= 285.209850112213 XC= -23.842699298856 LO= -596.873094605409 NL= 17.364922833217 EW= 209.508517426892 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5134 130 1 19 ---- TOTAL ENERGY FOR 5134 -TH ITER= -78.605307099439 edel = -0.324506D-04 : SOLVER = SUBMAT + RMM3 KI= 30.026223574727 HA= 285.149091749175 XC= -23.842127194729 LO= -596.812774105112 NL= 17.365761449608 EW= 209.508517426892 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5135 130 1 20 ---- TOTAL ENERGY FOR 5135 -TH ITER= -78.605316273770 edel = -0.917433D-05 : SOLVER = SUBMAT + RMM3 KI= 30.023833975820 HA= 285.061168610225 XC= -23.841107758512 LO= -596.722021553934 NL= 17.364293025740 EW= 209.508517426892 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5136 130 1 21 ---- TOTAL ENERGY FOR 5136 -TH ITER= -78.605318004582 edel = -0.173081D-05 : SOLVER = SUBMAT + RMM3 KI= 30.024121172705 HA= 285.056010409739 XC= -23.841246892167 LO= -596.717169289691 NL= 17.364449167940 EW= 209.508517426892 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5137 130 1 22 ---- TOTAL ENERGY FOR 5137 -TH ITER= -78.605318726405 edel = -0.721823D-06 : SOLVER = SUBMAT + RMM3 KI= 30.024220279174 HA= 285.055432091068 XC= -23.841266244508 LO= -596.716725787090 NL= 17.364503508058 EW= 209.508517426892 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5138 130 1 23 ---- TOTAL ENERGY FOR 5138 -TH ITER= -78.605319270645 edel = -0.544240D-06 : SOLVER = SUBMAT + RMM3 KI= 30.024253022933 HA= 285.057681784835 XC= -23.841282723674 LO= -596.719040458561 NL= 17.364551676930 EW= 209.508517426892 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5139 130 1 24 ---- TOTAL ENERGY FOR 5139 -TH ITER= -78.605320002937 edel = -0.732292D-06 : SOLVER = SUBMAT + RMM3 KI= 30.024465891557 HA= 285.072220966663 XC= -23.841369796769 LO= -596.733831695450 NL= 17.364677204171 EW= 209.508517426892 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5140 130 1 25 ---- TOTAL ENERGY FOR 5140 -TH ITER= -78.605320104688 edel = -0.101751D-06 : SOLVER = SUBMAT + RMM3 KI= 30.024317901709 HA= 285.071026797994 XC= -23.841312075869 LO= -596.732450974000 NL= 17.364580818586 EW= 209.508517426892 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5141 130 1 26 ---- TOTAL ENERGY FOR 5141 -TH ITER= -78.605320198673 edel = -0.939852D-07 : SOLVER = SUBMAT + RMM3 KI= 30.024392464894 HA= 285.076882935527 XC= -23.841340557191 LO= -596.738371027437 NL= 17.364598558643 EW= 209.508517426892 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5142 130 1 27 ---- TOTAL ENERGY FOR 5142 -TH ITER= -78.605320222316 edel = -0.236427D-07 : SOLVER = SUBMAT + RMM3 KI= 30.024422810425 HA= 285.077608743544 XC= -23.841350231698 LO= -596.739141834646 NL= 17.364622863168 EW= 209.508517426892 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5143 130 1 28 ---- TOTAL ENERGY FOR 5143 -TH ITER= -78.605320242497 edel = -0.201819D-07 : SOLVER = SUBMAT + RMM3 KI= 30.024381774388 HA= 285.075842261056 XC= -23.841334043216 LO= -596.737330803009 NL= 17.364603141392 EW= 209.508517426892 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5144 130 1 29 ---- TOTAL ENERGY FOR 5144 -TH ITER= -78.605320258190 edel = -0.156929D-07 : SOLVER = SUBMAT + RMM3 KI= 30.024356479219 HA= 285.074907587637 XC= -23.841323584441 LO= -596.736370852935 NL= 17.364592685437 EW= 209.508517426892 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5145 130 1 30 ---- TOTAL ENERGY FOR 5145 -TH ITER= -78.605320265796 edel = -0.760548D-08 : SOLVER = SUBMAT + RMM3 KI= 30.024355336323 HA= 285.074645420782 XC= -23.841323224448 LO= -596.736112738986 NL= 17.364597513640 EW= 209.508517426892 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5146 130 1 31 ---- TOTAL ENERGY FOR 5146 -TH ITER= -78.605320269572 edel = -0.377628D-08 : SOLVER = SUBMAT + RMM3 KI= 30.024358989745 HA= 285.074672881693 XC= -23.841324619038 LO= -596.736145430104 NL= 17.364600481240 EW= 209.508517426892 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5147 130 1 32 ---- TOTAL ENERGY FOR 5147 -TH ITER= -78.605320271291 edel = -0.171873D-08 : SOLVER = SUBMAT + RMM3 KI= 30.024349572683 HA= 285.074148842299 XC= -23.841320895750 LO= -596.735615285810 NL= 17.364600068395 EW= 209.508517426892 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1719D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.978122151479D-03 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 5147 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 2 8.413202 5.415429 10.613691 0.000183 0.000000 0.000961 0.000978 !forc 2 12 5.755439 1.805143 35.241059 -0.000183 0.000000 -0.000961 0.000978 !forc 3 4 10.471783 1.805143 9.119450 -0.000057 0.000000 0.000822 0.000824 !forc 4 14 3.696858 5.415429 36.735299 0.000057 0.000000 -0.000822 0.000824 !forc 5 1 4.296738 5.415429 12.030841 0.000090 0.000000 0.000739 0.000744 !forc 6 11 9.871903 1.805143 33.823909 -0.000090 0.000000 -0.000739 0.000744 !forc 7 13 10.358090 5.415429 36.555925 0.000044 0.000000 -0.000706 0.000707 !forc 8 3 3.810551 1.805143 9.298825 -0.000044 0.000000 0.000706 0.000707 !forc 9 5 0.066181 1.805143 6.844362 -0.000140 0.000000 0.000541 0.000559 !forc 10 15 -0.137085 5.415429 39.031640 0.000140 0.000000 -0.000541 0.000559 STRESS TENSOR KI 0.0042186885 -0.0000000000 0.0000093475 -0.0000000000 0.0042241742 -0.0000000000 0.0000093475 -0.0000000000 0.0042878095 STRESS TENSOR G1 -0.0004187654 0.0000000000 -0.0000044582 0.0000000000 -0.0004170582 0.0000000000 -0.0000044582 0.0000000000 -0.0004289620 STRESS TENSOR G2 0.0002967011 -0.0000000000 0.0000029570 -0.0000000000 0.0002965978 -0.0000000000 0.0000029570 -0.0000000000 0.0003028728 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014264401 0.0000000000 -0.0000000000 0.0000000000 -0.0014264401 0.0000000000 -0.0000000000 0.0000000000 -0.0014264401 STRESS TENSOR XC -0.0015485043 0.0000000000 -0.0000015012 0.0000000000 -0.0015469005 0.0000000000 -0.0000015012 0.0000000000 -0.0015525292 STRESS TENSOR LO -0.1221143308 0.0000000000 0.0010540672 0.0000000000 -0.1240109586 0.0000000000 0.0010540672 0.0000000000 0.1177169476 STRESS TENSOR HA 0.0589357784 -0.0000000000 -0.0003474761 -0.0000000000 0.0597301003 -0.0000000000 -0.0003474761 -0.0000000000 -0.0582286288 STRESS TENSOR NL 0.0051639409 -0.0000000000 -0.0000516188 -0.0000000000 0.0051658947 -0.0000000000 -0.0000516188 -0.0000000000 0.0051323718 STRESS TENSOR EW 0.0553448538 -0.0000000000 -0.0006623388 -0.0000000000 0.0564298946 -0.0000000000 -0.0006623388 -0.0000000000 -0.0673577287 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000004265 0.0000000000 0.0000004798 0.0000000000 -0.0000077953 0.0000000000 0.0000004798 0.0000000000 -0.0000017579 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000004265 0.0000000000 0.0000004798 0.0000000000 -0.0000077953 0.0000000000 0.0000004798 0.0000000000 -0.0000017579 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.29673753 5.41542906 12.03084088 0.3030534 0.7500000 0.2623873 !ion 2 8.41320194 5.41542906 10.61369120 0.5919870 0.7500000 0.2316303 !ion 3 3.81055125 1.80514302 9.29882510 0.2686134 0.2500000 0.2028192 !ion 4 10.47178306 1.80514302 9.11945030 0.7363931 0.2500000 0.1991259 !ion 5 0.06618092 1.80514302 6.84436172 0.0053906 0.2500000 0.1491951 !ion 6 6.98900801 1.80514302 6.17255604 0.4914879 0.2500000 0.1347764 !ion 7 0.00352359 5.41542906 4.20204678 0.0007035 0.7500000 0.0915961 !ion 8 7.13259382 5.41542906 3.60422731 0.5012928 0.7500000 0.0787968 !ion 9 3.37313566 5.41542906 1.28775731 0.2370254 0.7500000 0.0281802 !ion 10 10.88032364 5.41542906 1.27922424 0.7642327 0.7500000 0.0282384 !ion 11 9.87190332 1.80514302 33.82390885 0.6969466 0.2500000 0.7376127 !ion 12 5.75543891 1.80514302 35.24105853 0.4080130 0.2500000 0.7683697 !ion 13 10.35808960 5.41542906 36.55592463 0.7313866 0.7500000 0.7971808 !ion 14 3.69685779 5.41542906 36.73529943 0.2636069 0.7500000 0.8008741 !ion 15 -0.13708478 5.41542906 39.03163994 -0.0053906 0.7500000 0.8508049 !ion 16 7.17963284 5.41542906 39.68219369 0.5085121 0.7500000 0.8652236 !ion 17 -0.07442745 1.80514302 41.67395488 -0.0007035 0.2500000 0.9084039 !ion 18 7.03604703 1.80514302 42.25052242 0.4987072 0.2500000 0.9212032 !ion 19 10.79550518 1.80514302 44.56699243 0.7629746 0.2500000 0.9718198 !ion 20 3.28831720 1.80514302 44.57552549 0.2357673 0.2500000 0.9717616 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05561071 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.005698 0.016485 0.023579 0.070808 0.082273 0.098690 ik = 2 0.029553 0.042445 0.049004 0.097981 0.099227 0.129299 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 10 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.04000 8 2 3 11 betar_dot_Psi 0.03000 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02700 36 4 5 26 m_Force_term_drv_of_flmt 0.01500 1 5 6 16 evolve_WFs_in_subspace 0.01300 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00500 2 8 9 10 modified_gram_schmidt 0.00300 2 9 10 25 m_CD_mix_pulay 0.00200 1 10 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303053 0.750000 0.262387 4.2967 5.4154 12.0308 1 1 1 !** 2 0.591987 0.750000 0.231630 8.4132 5.4154 10.6137 1 1 1 !** 3 0.268613 0.250000 0.202819 3.8106 1.8051 9.2988 1 1 1 !** 4 0.736393 0.250000 0.199126 10.4718 1.8051 9.1195 1 1 1 !** 5 0.005391 0.250000 0.149195 0.0662 1.8051 6.8444 1 1 1 !** 6 0.491488 0.250000 0.134776 6.9890 1.8051 6.1726 1 1 1 !** 7 0.000704 0.750000 0.091596 0.0035 5.4154 4.2020 1 1 1 !** 8 0.501293 0.750000 0.078797 7.1326 5.4154 3.6042 1 1 1 !** 9 0.237025 0.750000 0.028180 3.3731 5.4154 1.2878 1 1 1 !** 10 0.764233 0.750000 0.028238 10.8803 5.4154 1.2792 1 1 1 !** 11 0.696947 0.250000 0.737613 9.8719 1.8051 33.8239 1 1 1 !** 12 0.408013 0.250000 0.768370 5.7554 1.8051 35.2411 1 1 1 !** 13 0.731387 0.750000 0.797181 10.3581 5.4154 36.5559 1 1 1 !** 14 0.263607 0.750000 0.800874 3.6969 5.4154 36.7353 1 1 1 !** 15 -0.005391 0.750000 0.850805 -0.1371 5.4154 39.0316 1 1 1 !** 16 0.508512 0.750000 0.865224 7.1796 5.4154 39.6822 1 1 1 !** 17 -0.000704 0.250000 0.908404 -0.0744 1.8051 41.6740 1 1 1 !** 18 0.498707 0.250000 0.921203 7.0360 1.8051 42.2505 1 1 1 !** 19 0.762975 0.250000 0.971820 10.7955 1.8051 44.5670 1 1 1 !** 20 0.235767 0.250000 0.971762 3.2883 1.8051 44.5755 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2395447047 -0.0000000000 -0.0212519263 b_vector 0.0000000000 7.2205720770 -0.0000000000 c_vector -0.0709038597 0.0000000000 45.8760016588 -- stress tensor obtained from iteration_unit_cell 130 -- 0.0000004265 0.0000000000 0.0000004798 0.0000000000 -0.0000077953 0.0000000000 0.0000004798 0.0000000000 -0.0000017579 -- current cps and pos -- 4.2967375283 5.4154290577 12.0308408797 0.3030533554 0.7500000000 0.2623873248 8.4132019389 5.4154290577 10.6136912037 0.5919870049 0.7500000000 0.2316303009 3.8105512451 1.8051430192 9.2988251033 0.2686133572 0.2500000000 0.2028191934 10.4717830590 1.8051430192 9.1194502983 0.7363930569 0.2500000000 0.1991258989 0.0661809158 1.8051430192 6.8443617226 0.0053905815 0.2500000000 0.1491951355 6.9890080056 1.8051430192 6.1725560440 0.4914879173 0.2500000000 0.1347763729 0.0035235915 5.4154290577 4.2020467765 0.0007035412 0.7500000000 0.0915960759 7.1325938197 5.4154290577 3.6042273111 0.5012927704 0.7500000000 0.0787967699 3.3731356625 5.4154290577 1.2877573068 0.2370253977 0.7500000000 0.0281801924 10.8803236418 5.4154290577 1.2792242428 0.7642327111 0.7500000000 0.0282384169 9.8719033167 1.8051430192 33.8239088528 0.6969466446 0.2500000000 0.7376126752 5.7554389061 1.8051430192 35.2410585288 0.4080129951 0.2500000000 0.7683696991 10.3580895998 5.4154290577 36.5559246292 0.7313866428 0.7500000000 0.7971808066 3.6968577860 5.4154290577 36.7352994342 0.2636069431 0.7500000000 0.8008741011 -0.1370847755 5.4154290577 39.0316399361 -0.0053905815 0.7500000000 0.8508048645 7.1796328393 5.4154290577 39.6821936885 0.5085120827 0.7500000000 0.8652236271 -0.0744274512 1.8051430192 41.6739548823 -0.0007035412 0.2500000000 0.9084039241 7.0360470253 1.8051430192 42.2505224214 0.4987072296 0.2500000000 0.9212032301 10.7955051825 1.8051430192 44.5669924257 0.7629746023 0.2500000000 0.9718198076 3.2883172032 1.8051430192 44.5755254897 0.2357672889 0.2500000000 0.9717615831 -- max. stress : 0.0000077953 -- -- force acting on the unit cell -- a_vector 0.0000060630 0.0000000000 0.0000068691 b_vector -0.0000000000 -0.0000562867 0.0000000000 c_vector 0.0000219799 -0.0000000000 -0.0000806794 !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0005525421 -0.0000000000 -0.0002801277 b_vector -0.0000000000 0.0006802363 -0.0000000000 c_vector -0.0009023630 -0.0000000000 -0.0068096412 max: 0.0068096412 -- new lattice -- a_vector 14.2389921626 -0.0000000000 -0.0215320540 b_vector 0.0000000000 7.2212523133 -0.0000000000 c_vector -0.0718062227 0.0000000000 45.8691920176 -- new cps and pos -- 4.2963333099 5.4159392349 12.0289692225 0.3030533554 0.7500000000 0.2623873248 8.4126658265 5.4159392349 10.6119480525 0.5919870049 0.7500000000 0.2316303009 3.8102198084 1.8053130783 9.2973687313 0.2686133572 0.2500000000 0.2028191934 10.4711964870 1.8053130783 9.1178880383 0.7363930569 0.2500000000 0.1991258989 0.0660433091 1.8053130783 6.8433442472 0.0053905815 0.2500000000 0.1491951355 6.9886148207 1.8053130783 6.1715005859 0.4914879173 0.2500000000 0.1347763729 0.0034405498 5.4159392349 4.2014228430 0.0007035412 0.7500000000 0.0915960759 7.1322457311 5.4159392349 3.6035503074 0.5012927704 0.7500000000 0.0787967699 3.3729792673 5.4159392349 1.2874990124 0.2370253977 0.7500000000 0.0281801924 10.8798758897 5.4159392349 1.2788178665 0.7642327111 0.7500000000 0.0282384169 9.8708526299 1.8053130783 33.8186907411 0.6969466446 0.2500000000 0.7376126752 5.7545201133 1.8053130783 35.2357119111 0.4080129951 0.2500000000 0.7683696991 10.3569661314 5.4159392349 36.5502912323 0.7313866428 0.7500000000 0.7971808066 3.6959894529 5.4159392349 36.7297719253 0.2636069431 0.7500000000 0.8008741011 -0.1378495318 5.4159392349 39.0258477703 -0.0053905815 0.7500000000 0.8508048645 7.1785711192 5.4159392349 39.6761593777 0.5085120827 0.7500000000 0.8652236271 -0.0752467726 1.8053130783 41.6677691746 -0.0007035412 0.2500000000 0.9084039241 7.0349402088 1.8053130783 42.2441096562 0.4987072296 0.2500000000 0.9212032301 10.7942066726 1.8053130783 44.5601609512 0.7629746023 0.2500000000 0.9718198076 3.2873100501 1.8053130783 44.5688420971 0.2357672889 0.2500000000 0.9717615831 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4413 0.0000 0.0002 14.2390 0.0000 -0.0718 0.0000 0.8701 0.0000 -0.0000 7.2213 0.0000 0.0007 -0.0000 0.1370 -0.0215 -0.0000 45.8692 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.23901 a2= 7.22125 a3= 45.86925 a.u. a = 90.00000 b = 90.17634 g = 90.00000 deg. axis angle 19.12818 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4413 0.0000 0.0002 14.2390 0.0000 -0.0718 0.0000 0.8701 0.0000 -0.0000 7.2213 0.0000 0.0007 -0.0000 0.1370 -0.0215 -0.0000 45.8692 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.296333310 5.415939235 12.028969223 0.000000000 2 8.412665827 5.415939235 10.611948052 0.000000000 3 3.810219808 1.805313078 9.297368731 0.000000000 4 10.471196487 1.805313078 9.117888038 0.000000000 5 0.066043309 1.805313078 6.843344247 0.000000000 6 6.988614821 1.805313078 6.171500586 0.000000000 7 0.003440550 5.415939235 4.201422843 0.000000000 8 7.132245731 5.415939235 3.603550307 0.000000000 9 3.372979267 5.415939235 1.287499012 0.000000000 10 10.879875890 5.415939235 1.278817867 0.000000000 11 9.870852630 1.805313078 33.818690741 0.000000000 12 5.754520113 1.805313078 35.235711911 0.000000000 13 10.356966131 5.415939235 36.550291232 0.000000000 14 3.695989453 5.415939235 36.729771925 0.000000000 15 -0.137849532 5.415939235 39.025847770 0.000000000 16 7.178571119 5.415939235 39.676159378 0.000000000 17 -0.075246773 1.805313078 41.667769175 0.000000000 18 7.034940209 1.805313078 42.244109656 0.000000000 19 10.794206673 1.805313078 44.560160951 0.000000000 20 3.287310050 1.805313078 44.568842097 0.000000000 === Symmetrized internal coordinates === 1 0.303053355 0.750000000 0.262387325 2 0.591987005 0.750000000 0.231630301 3 0.268613357 0.250000000 0.202819193 4 0.736393057 0.250000000 0.199125899 5 0.005390582 0.250000000 0.149195135 6 0.491487917 0.250000000 0.134776373 7 0.000703541 0.750000000 0.091596076 8 0.501292770 0.750000000 0.078796770 9 0.237025398 0.750000000 0.028180192 10 0.764232711 0.750000000 0.028238417 11 0.696946645 0.250000000 0.737612675 12 0.408012995 0.250000000 0.768369699 13 0.731386643 0.750000000 0.797180807 14 0.263606943 0.750000000 0.800874101 15 -0.005390582 0.750000000 0.850804865 16 0.508512083 0.750000000 0.865223627 17 -0.000703541 0.250000000 0.908403924 18 0.498707230 0.250000000 0.921203230 19 0.762974602 0.250000000 0.971819808 20 0.235767289 0.250000000 0.971761583 === Lattice parameters === a ,b ,c = 14.23900844 7.22125231 45.86924822 Bohr alpha,beta,gamma = 90.00000000 90.17633598 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 3.6106 0.0000 1.0000 0.0000 0.5000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 3.6106 -0.0000 -1.0000 -0.0000 0.5000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 59 KNXP,KNYP,KNZP = 19 10 59 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 59 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5113 40757 40757 !pwBS kgp_reduced = 40757 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40757 !kgp = 40757 !kgp_reduced = 40757 !|| ista_kngp, iend_kngp = 1, 2038, mp_kngp = 2038, kngp = 40757 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 794 n_rGpv = 19 10 59 mmdim = 38 20 118 !pwBS: g_list size = 38 20 118 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 140726784 96343552 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 140923648 140935872 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3263 0.0683 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1088 0.0683 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5132 5132 6341 !# JJT(=sum(iba)) = 10206 MEAN GRV = 3.99993347 !# pwbs kg_gamma = 0 ! iba( 1) = 5074, nbase( 5074, 1) = 6341 ! iba( 2) = 5132, nbase( 5132, 2) = 5743 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2038, mp_kgpm = 2038, kgpm = 40757 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5074 <> !|| ik = 2 iba( 2) = 5132 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002024407536 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2024407536D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40757 newldg = 13549 Ewald sum = 0.209446288997D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 13 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.88400 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 15 m_ES_Vnonlocal_W 0.04000 8 3 4 11 betar_dot_Psi 0.03600 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03200 42 5 6 2 m_PP_vanderbilt_type 0.01900 2 6 7 26 m_Force_term_drv_of_flmt 0.01500 1 7 8 16 evolve_WFs_in_subspace 0.01300 2 8 9 4 m_PP_local_part 0.01300 1 9 10 12 energy_eigen_values 0.01000 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00500 4 12 13 25 m_CD_mix_pulay 0.00200 1 13 <> ---- iteration(total, unitcell, ionic, elelctronic) = 5148 131 1 1 ---- TOTAL ENERGY FOR 5148 -TH ITER= -48.238649837455 edel = 0.303667D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.647819717105 HA= 219.734477472789 XC= -21.882746620537 LO= -524.608601326810 NL= 17.424150090517 EW= 209.446288996706 PC= 0.000000000000 EN= -0.000038167225 PHYSICALLY CORRECT ENERGY = -48.238630753842 ### Warning(4202): Number of <> = 1136, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 5148) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05900 22.69 6 1 2 17 decide_correction_vector 0.05400 20.77 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 16.54 54 3 4 15 m_ES_Vnonlocal_W 0.04300 16.54 8 4 5 20 prepare_Hloc_phi 0.03800 14.62 6 5 6 11 betar_dot_Psi 0.03000 11.54 10 6 7 8 m_XC_cal_potential 0.02400 9.23 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.38 2 8 9 22 m_CD_softpart 0.00800 3.08 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.31 6 10 Total cputime of ( 5148 )-th iteration 0.26000 / 1117.462 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5149 131 1 2 ---- TOTAL ENERGY FOR 5149 -TH ITER= -76.158576192816 edel = -0.279199D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.678919140951 HA= 299.173121483543 XC= -24.197617188376 LO= -613.916952374863 NL= 20.657663749222 EW= 209.446288996706 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 29, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5150 131 1 3 ---- TOTAL ENERGY FOR 5150 -TH ITER= -77.780630135660 edel = -0.162205D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.660884020588 HA= 300.170555649913 XC= -24.367451171278 LO= -614.301330298759 NL= 19.610422667172 EW= 209.446288996706 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5151 131 1 4 ---- TOTAL ENERGY FOR 5151 -TH ITER= -78.187679177442 edel = -0.407049D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.207268242484 HA= 298.869317567505 XC= -24.270250109219 LO= -612.328381129345 NL= 18.888077254427 EW= 209.446288996706 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5152 131 1 5 ---- TOTAL ENERGY FOR 5152 -TH ITER= -78.431229722555 edel = -0.243551D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.298289055952 HA= 295.354104044566 XC= -23.947377239950 LO= -607.203036017287 NL= 17.620501437457 EW= 209.446288996706 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5153 131 1 6 ---- TOTAL ENERGY FOR 5153 -TH ITER= -78.459884529804 edel = -0.286548D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.347548094384 HA= 294.817456966416 XC= -23.963065458377 LO= -606.742640690117 NL= 17.634527561184 EW= 209.446288996706 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5154 131 1 7 ---- TOTAL ENERGY FOR 5154 -TH ITER= -78.521052565305 edel = -0.611680D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.289696825654 HA= 292.533197747274 XC= -23.943352697944 LO= -604.333558720649 NL= 17.486675283653 EW= 209.446288996706 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5155 131 1 8 ---- TOTAL ENERGY FOR 5155 -TH ITER= -78.542309474780 edel = -0.212569D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.225536411281 HA= 291.541156113771 XC= -23.919862557228 LO= -603.270012675198 NL= 17.434584235889 EW= 209.446288996706 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 280, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5156 131 1 9 ---- TOTAL ENERGY FOR 5156 -TH ITER= -78.589572219423 edel = -0.472627D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.123673816791 HA= 288.005752691384 XC= -23.881329971967 LO= -599.694515690484 NL= 17.410557938146 EW= 209.446288996706 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1109, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5157 131 1 10 ---- TOTAL ENERGY FOR 5157 -TH ITER= -78.595694411193 edel = -0.612219D-02 : SOLVER = SUBMAT + PKOSUGI KI= 30.106093281789 HA= 287.156737171417 XC= -23.875033772386 LO= -598.832957809241 NL= 17.403177720521 EW= 209.446288996706 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2958, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5158 131 1 11 ---- TOTAL ENERGY FOR 5158 -TH ITER= -78.599007895107 edel = -0.331348D-02 : SOLVER = SUBMAT + RMM3 KI= 30.103281697919 HA= 286.901188041401 XC= -23.872456639155 LO= -598.576784649831 NL= 17.399474657854 EW= 209.446288996706 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3325, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 5158) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04200 26.58 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02900 18.35 36 2 3 11 betar_dot_Psi 0.02900 18.35 10 3 4 8 m_XC_cal_potential 0.02300 14.56 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.23 2 5 6 22 m_CD_softpart 0.00700 4.43 1 6 7 12 energy_eigen_values 0.00600 3.80 2 7 8 10 modified_gram_schmidt 0.00100 0.63 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 5158 )-th iteration 0.15800 / 1119.978 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5159 131 1 12 ---- TOTAL ENERGY FOR 5159 -TH ITER= -78.601229918579 edel = -0.222202D-02 : SOLVER = SUBMAT + RMM3 KI= 30.093781364255 HA= 286.476360634614 XC= -23.868692249837 LO= -598.146726783242 NL= 17.397758118925 EW= 209.446288996706 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3770, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5160 131 1 13 ---- TOTAL ENERGY FOR 5160 -TH ITER= -78.604003425521 edel = -0.277351D-02 : SOLVER = SUBMAT + RMM3 KI= 30.062463585797 HA= 285.645226332491 XC= -23.855631549269 LO= -597.293914390471 NL= 17.391563599226 EW= 209.446288996706 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4520, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5161 131 1 14 ---- TOTAL ENERGY FOR 5161 -TH ITER= -78.604890029542 edel = -0.886604D-03 : SOLVER = SUBMAT + RMM3 KI= 30.048227291035 HA= 285.322058822376 XC= -23.849947199701 LO= -596.948653179830 NL= 17.377135239871 EW= 209.446288996706 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2602, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5162 131 1 15 ---- TOTAL ENERGY FOR 5162 -TH ITER= -78.604835819450 edel = 0.542101D-04 : SOLVER = SUBMAT + RMM3 KI= 30.045849961191 HA= 285.534505771038 XC= -23.849189639943 LO= -597.157144332445 NL= 17.374853424002 EW= 209.446288996706 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2420, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5163 131 1 16 ---- TOTAL ENERGY FOR 5163 -TH ITER= -78.605206565611 edel = -0.370746D-03 : SOLVER = SUBMAT + RMM3 KI= 30.030034323690 HA= 285.143116178364 XC= -23.843347448726 LO= -596.746210436748 NL= 17.364911821103 EW= 209.446288996706 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5164 131 1 17 ---- TOTAL ENERGY FOR 5164 -TH ITER= -78.605287919120 edel = -0.813535D-04 : SOLVER = SUBMAT + RMM3 KI= 30.026564741689 HA= 285.084514610752 XC= -23.842407421397 LO= -596.682534580335 NL= 17.362285733464 EW= 209.446288996706 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5165 131 1 18 ---- TOTAL ENERGY FOR 5165 -TH ITER= -78.605305229729 edel = -0.173106D-04 : SOLVER = SUBMAT + RMM3 KI= 30.024762143712 HA= 285.027426356869 XC= -23.841703641972 LO= -596.624865559447 NL= 17.362786474403 EW= 209.446288996706 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5166 131 1 19 ---- TOTAL ENERGY FOR 5166 -TH ITER= -78.605312508233 edel = -0.727850D-05 : SOLVER = SUBMAT + RMM3 KI= 30.025743255072 HA= 285.001129727020 XC= -23.841910434246 LO= -596.601842219325 NL= 17.365278166541 EW= 209.446288996706 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5167 131 1 20 ---- TOTAL ENERGY FOR 5167 -TH ITER= -78.605312161001 edel = 0.347232D-06 : SOLVER = SUBMAT + RMM3 KI= 30.024913074696 HA= 284.977715644794 XC= -23.841550239963 LO= -596.577326375855 NL= 17.364646738621 EW= 209.446288996706 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5168 131 1 21 ---- TOTAL ENERGY FOR 5168 -TH ITER= -78.605316492221 edel = -0.433122D-05 : SOLVER = SUBMAT + RMM3 KI= 30.025609584283 HA= 285.007642018948 XC= -23.841827040856 LO= -596.607910666833 NL= 17.364880615530 EW= 209.446288996706 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5169 131 1 22 ---- TOTAL ENERGY FOR 5169 -TH ITER= -78.605316972977 edel = -0.480756D-06 : SOLVER = SUBMAT + RMM3 KI= 30.025690279478 HA= 285.011371821800 XC= -23.841841962795 LO= -596.611713863885 NL= 17.364887755718 EW= 209.446288996706 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5170 131 1 23 ---- TOTAL ENERGY FOR 5170 -TH ITER= -78.605317401811 edel = -0.428834D-06 : SOLVER = SUBMAT + RMM3 KI= 30.025557732542 HA= 285.015676168434 XC= -23.841796351006 LO= -596.615850041261 NL= 17.364806092773 EW= 209.446288996706 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5171 131 1 24 ---- TOTAL ENERGY FOR 5171 -TH ITER= -78.605317506047 edel = -0.104235D-06 : SOLVER = SUBMAT + RMM3 KI= 30.025489044214 HA= 285.015905118142 XC= -23.841773051338 LO= -596.616002041381 NL= 17.364774427610 EW= 209.446288996706 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5172 131 1 25 ---- TOTAL ENERGY FOR 5172 -TH ITER= -78.605317596231 edel = -0.901846D-07 : SOLVER = SUBMAT + RMM3 KI= 30.025414546237 HA= 285.014059845421 XC= -23.841743939809 LO= -596.614094261180 NL= 17.364757216393 EW= 209.446288996706 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5173 131 1 26 ---- TOTAL ENERGY FOR 5173 -TH ITER= -78.605317627293 edel = -0.310617D-07 : SOLVER = SUBMAT + RMM3 KI= 30.025359485770 HA= 285.013512258730 XC= -23.841723230459 LO= -596.613508233823 NL= 17.364753095783 EW= 209.446288996706 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5174 131 1 27 ---- TOTAL ENERGY FOR 5174 -TH ITER= -78.605317651485 edel = -0.241917D-07 : SOLVER = SUBMAT + RMM3 KI= 30.025359926003 HA= 285.013346221103 XC= -23.841722862846 LO= -596.613347461475 NL= 17.364757529024 EW= 209.446288996706 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5175 131 1 28 ---- TOTAL ENERGY FOR 5175 -TH ITER= -78.605317659202 edel = -0.771676D-08 : SOLVER = SUBMAT + RMM3 KI= 30.025378475065 HA= 285.013414904017 XC= -23.841729009392 LO= -596.613439255711 NL= 17.364768230114 EW= 209.446288996706 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5176 131 1 29 ---- TOTAL ENERGY FOR 5176 -TH ITER= -78.605317663931 edel = -0.472886D-08 : SOLVER = SUBMAT + RMM3 KI= 30.025368310895 HA= 285.012954258634 XC= -23.841724803339 LO= -596.612969745275 NL= 17.364765318448 EW= 209.446288996706 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5177 131 1 30 ---- TOTAL ENERGY FOR 5177 -TH ITER= -78.605317666756 edel = -0.282509D-08 : SOLVER = SUBMAT + RMM3 KI= 30.025367370756 HA= 285.013059670820 XC= -23.841724454874 LO= -596.613073217230 NL= 17.364763967067 EW= 209.446288996706 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5178 131 1 31 ---- TOTAL ENERGY FOR 5178 -TH ITER= -78.605317668213 edel = -0.145771D-08 : SOLVER = SUBMAT + RMM3 KI= 30.025371165677 HA= 285.013187472532 XC= -23.841725804652 LO= -596.613206230761 NL= 17.364766732285 EW= 209.446288996706 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1458D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 5178 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 2 8.412666 5.415939 10.611948 0.000208 0.000000 0.000974 0.000996 !forc 2 12 5.754520 1.805313 35.235712 -0.000208 0.000000 -0.000974 0.000996 !forc 3 4 10.471196 1.805313 9.117888 -0.000059 0.000000 0.000862 0.000864 !forc 4 14 3.695989 5.415939 36.729772 0.000059 0.000000 -0.000862 0.000864 !forc 5 1 4.296333 5.415939 12.028969 0.000089 0.000000 0.000757 0.000762 !forc 6 11 9.870853 1.805313 33.818691 -0.000089 0.000000 -0.000757 0.000762 !forc 7 13 10.356966 5.415939 36.550291 0.000049 0.000000 -0.000736 0.000738 !forc 8 3 3.810220 1.805313 9.297369 -0.000049 0.000000 0.000736 0.000738 !forc 9 5 0.066043 1.805313 6.843344 -0.000147 0.000000 0.000528 0.000548 !forc 10 15 -0.137850 5.415939 39.025848 0.000147 0.000000 -0.000528 0.000548 STRESS TENSOR KI 0.0042192494 0.0000000000 0.0000094021 0.0000000000 0.0042244505 0.0000000000 0.0000094021 0.0000000000 0.0042885908 STRESS TENSOR G1 -0.0004187945 0.0000000000 -0.0000044573 0.0000000000 -0.0004170892 -0.0000000000 -0.0000044573 -0.0000000000 -0.0004290133 STRESS TENSOR G2 0.0002967214 0.0000000000 0.0000029562 0.0000000000 0.0002966203 0.0000000000 0.0000029562 0.0000000000 0.0003029087 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014266010 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014266010 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014266010 STRESS TENSOR XC -0.0015486740 0.0000000000 -0.0000015011 0.0000000000 -0.0015470699 -0.0000000000 -0.0000015011 -0.0000000000 -0.0015527056 STRESS TENSOR LO -0.1221015088 0.0000000000 0.0010583980 0.0000000000 -0.1239962217 -0.0000000000 0.0010583980 -0.0000000000 0.1177031180 STRESS TENSOR HA 0.0589287099 0.0000000000 -0.0003496865 0.0000000000 0.0597226290 0.0000000000 -0.0003496865 0.0000000000 -0.0582212038 STRESS TENSOR NL 0.0051646667 0.0000000000 -0.0000515774 0.0000000000 0.0051663567 0.0000000000 -0.0000515774 0.0000000000 0.0051329240 STRESS TENSOR EW 0.0553382471 0.0000000000 -0.0006644824 0.0000000000 0.0564218453 0.0000000000 -0.0006644824 0.0000000000 -0.0673521310 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000006902 0.0000000000 0.0000005528 0.0000000000 -0.0000080099 0.0000000000 0.0000005528 0.0000000000 -0.0000014076 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000006902 0.0000000000 0.0000005528 0.0000000000 -0.0000080099 0.0000000000 0.0000005528 0.0000000000 -0.0000014076 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.29633331 5.41593923 12.02896922 0.3030534 0.7500000 0.2623873 !ion 2 8.41266583 5.41593923 10.61194805 0.5919870 0.7500000 0.2316303 !ion 3 3.81021981 1.80531308 9.29736873 0.2686134 0.2500000 0.2028192 !ion 4 10.47119649 1.80531308 9.11788804 0.7363931 0.2500000 0.1991259 !ion 5 0.06604331 1.80531308 6.84334425 0.0053906 0.2500000 0.1491951 !ion 6 6.98861482 1.80531308 6.17150059 0.4914879 0.2500000 0.1347764 !ion 7 0.00344055 5.41593923 4.20142284 0.0007035 0.7500000 0.0915961 !ion 8 7.13224573 5.41593923 3.60355031 0.5012928 0.7500000 0.0787968 !ion 9 3.37297927 5.41593923 1.28749901 0.2370254 0.7500000 0.0281802 !ion 10 10.87987589 5.41593923 1.27881787 0.7642327 0.7500000 0.0282384 !ion 11 9.87085263 1.80531308 33.81869074 0.6969466 0.2500000 0.7376127 !ion 12 5.75452011 1.80531308 35.23571191 0.4080130 0.2500000 0.7683697 !ion 13 10.35696613 5.41593923 36.55029123 0.7313866 0.7500000 0.7971808 !ion 14 3.69598945 5.41593923 36.72977193 0.2636069 0.7500000 0.8008741 !ion 15 -0.13784953 5.41593923 39.02584777 -0.0053906 0.7500000 0.8508049 !ion 16 7.17857112 5.41593923 39.67615938 0.5085121 0.7500000 0.8652236 !ion 17 -0.07524677 1.80531308 41.66776917 -0.0007035 0.2500000 0.9084039 !ion 18 7.03494021 1.80531308 42.24410966 0.4987072 0.2500000 0.9212032 !ion 19 10.79420667 1.80531308 44.56016095 0.7629746 0.2500000 0.9718198 !ion 20 3.28731005 1.80531308 44.56884210 0.2357673 0.2500000 0.9717616 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05576379 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.005714 0.016509 0.023610 0.070834 0.082308 0.098719 ik = 2 0.029575 0.042474 0.049031 0.097991 0.099228 0.129290 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 10 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.04500 8 2 3 11 betar_dot_Psi 0.03200 10 3 4 13 m_ES_WF_in_Rspace(1) 0.03000 36 4 5 16 evolve_WFs_in_subspace 0.02000 2 5 6 26 m_Force_term_drv_of_flmt 0.01500 1 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00400 2 8 9 10 modified_gram_schmidt 0.00200 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303053 0.750000 0.262387 4.2963 5.4159 12.0290 1 1 1 !** 2 0.591987 0.750000 0.231630 8.4127 5.4159 10.6119 1 1 1 !** 3 0.268613 0.250000 0.202819 3.8102 1.8053 9.2974 1 1 1 !** 4 0.736393 0.250000 0.199126 10.4712 1.8053 9.1179 1 1 1 !** 5 0.005391 0.250000 0.149195 0.0660 1.8053 6.8433 1 1 1 !** 6 0.491488 0.250000 0.134776 6.9886 1.8053 6.1715 1 1 1 !** 7 0.000704 0.750000 0.091596 0.0034 5.4159 4.2014 1 1 1 !** 8 0.501293 0.750000 0.078797 7.1322 5.4159 3.6036 1 1 1 !** 9 0.237025 0.750000 0.028180 3.3730 5.4159 1.2875 1 1 1 !** 10 0.764233 0.750000 0.028238 10.8799 5.4159 1.2788 1 1 1 !** 11 0.696947 0.250000 0.737613 9.8709 1.8053 33.8187 1 1 1 !** 12 0.408013 0.250000 0.768370 5.7545 1.8053 35.2357 1 1 1 !** 13 0.731387 0.750000 0.797181 10.3570 5.4159 36.5503 1 1 1 !** 14 0.263607 0.750000 0.800874 3.6960 5.4159 36.7298 1 1 1 !** 15 -0.005391 0.750000 0.850805 -0.1378 5.4159 39.0258 1 1 1 !** 16 0.508512 0.750000 0.865224 7.1786 5.4159 39.6762 1 1 1 !** 17 -0.000704 0.250000 0.908404 -0.0752 1.8053 41.6678 1 1 1 !** 18 0.498707 0.250000 0.921203 7.0349 1.8053 42.2441 1 1 1 !** 19 0.762975 0.250000 0.971820 10.7942 1.8053 44.5602 1 1 1 !** 20 0.235767 0.250000 0.971762 3.2873 1.8053 44.5688 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2389921626 -0.0000000000 -0.0215320540 b_vector 0.0000000000 7.2212523133 -0.0000000000 c_vector -0.0718062227 0.0000000000 45.8691920176 -- stress tensor obtained from iteration_unit_cell 131 -- 0.0000006902 0.0000000000 0.0000005528 0.0000000000 -0.0000080099 0.0000000000 0.0000005528 0.0000000000 -0.0000014076 -- current cps and pos -- 4.2963333099 5.4159392349 12.0289692225 0.3030533554 0.7500000000 0.2623873248 8.4126658265 5.4159392349 10.6119480525 0.5919870049 0.7500000000 0.2316303009 3.8102198084 1.8053130783 9.2973687313 0.2686133572 0.2500000000 0.2028191934 10.4711964870 1.8053130783 9.1178880383 0.7363930569 0.2500000000 0.1991258989 0.0660433091 1.8053130783 6.8433442472 0.0053905815 0.2500000000 0.1491951355 6.9886148207 1.8053130783 6.1715005859 0.4914879173 0.2500000000 0.1347763729 0.0034405498 5.4159392349 4.2014228430 0.0007035412 0.7500000000 0.0915960759 7.1322457311 5.4159392349 3.6035503074 0.5012927704 0.7500000000 0.0787967699 3.3729792673 5.4159392349 1.2874990124 0.2370253977 0.7500000000 0.0281801924 10.8798758897 5.4159392349 1.2788178665 0.7642327111 0.7500000000 0.0282384169 9.8708526299 1.8053130783 33.8186907411 0.6969466446 0.2500000000 0.7376126752 5.7545201133 1.8053130783 35.2357119111 0.4080129951 0.2500000000 0.7683696991 10.3569661314 5.4159392349 36.5502912323 0.7313866428 0.7500000000 0.7971808066 3.6959894529 5.4159392349 36.7297719253 0.2636069431 0.7500000000 0.8008741011 -0.1378495318 5.4159392349 39.0258477703 -0.0053905815 0.7500000000 0.8508048645 7.1785711192 5.4159392349 39.6761593777 0.5085120827 0.7500000000 0.8652236271 -0.0752467726 1.8053130783 41.6677691746 -0.0007035412 0.2500000000 0.9084039241 7.0349402088 1.8053130783 42.2441096562 0.4987072296 0.2500000000 0.9212032301 10.7942066726 1.8053130783 44.5601609512 0.7629746023 0.2500000000 0.9718198076 3.2873100501 1.8053130783 44.5688420971 0.2357672889 0.2500000000 0.9717615831 -- max. stress : 0.0000080099 -- -- force acting on the unit cell -- a_vector 0.0000098165 0.0000000000 0.0000079009 b_vector -0.0000000000 -0.0000578415 0.0000000000 c_vector 0.0000253047 -0.0000000000 -0.0000646041 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0004090459 -0.0000000000 -0.0002047494 b_vector -0.0000000000 0.0004557883 -0.0000000000 c_vector -0.0006597082 -0.0000000000 -0.0052617275 max: 0.0052617275 -- new lattice -- a_vector 14.2385831167 -0.0000000000 -0.0217368033 b_vector 0.0000000000 7.2217081015 -0.0000000000 c_vector -0.0724659310 0.0000000000 45.8639302901 -- new cps and pos -- 4.2960362481 5.4162810762 12.0275265619 0.3030533554 0.7500000000 0.2623873248 8.4122708683 5.4162810762 10.6106080680 0.5919870049 0.7500000000 0.2316303009 3.8099761317 1.8054270254 9.2962465536 0.2686133572 0.2500000000 0.2028191934 10.4707639034 1.8054270254 9.1166895161 0.7363930569 0.2500000000 0.1991258989 0.0659426789 1.8054270254 6.8425581194 0.0053905815 0.2500000000 0.1491951355 6.9883248665 1.8054270254 6.1706907975 0.4914879173 0.2500000000 0.1347763729 0.0033798354 5.4162810762 4.2009407453 0.0007035412 0.7500000000 0.0915960759 7.1319886965 5.4162810762 3.6030330609 0.5012927704 0.7500000000 0.0787967699 3.3728637223 5.4162810762 1.2873022051 0.2370253977 0.7500000000 0.0281801924 10.8795446544 5.4162810762 1.2785128075 0.7642327111 0.7500000000 0.0282384169 9.8700809376 1.8054270254 33.8146669248 0.6969466446 0.2500000000 0.7376126752 5.7538463175 1.8054270254 35.2315854187 0.4080129951 0.2500000000 0.7683696991 10.3561410540 5.4162810762 36.5459469332 0.7313866428 0.7500000000 0.7971808066 3.6953532823 5.4162810762 36.7255039707 0.2636069431 0.7500000000 0.8008741011 -0.1384086098 5.4162810762 39.0213721707 -0.0053905815 0.7500000000 0.8508048645 7.1777923193 5.4162810762 39.6715026892 0.5085120827 0.7500000000 0.8652236271 -0.0758457663 1.8054270254 41.6629895447 -0.0007035412 0.2500000000 0.9084039241 7.0341284893 1.8054270254 42.2391604258 0.4987072296 0.2500000000 0.9212032301 10.7932534635 1.8054270254 44.5548912816 0.7629746023 0.2500000000 0.9718198076 3.2865725314 1.8054270254 44.5636806792 0.2357672889 0.2500000000 0.9717615831 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4413 0.0000 0.0002 14.2386 0.0000 -0.0725 0.0000 0.8700 0.0000 -0.0000 7.2217 0.0000 0.0007 -0.0000 0.1370 -0.0217 -0.0000 45.8639 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.23860 a2= 7.22171 a3= 45.86399 a.u. a = 90.00000 b = 90.17800 g = 90.00000 deg. axis angle 19.12947 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4413 0.0000 0.0002 14.2386 0.0000 -0.0725 0.0000 0.8700 0.0000 -0.0000 7.2217 0.0000 0.0007 -0.0000 0.1370 -0.0217 -0.0000 45.8639 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.296036248 5.416281076 12.027526562 0.000000000 2 8.412270868 5.416281076 10.610608068 0.000000000 3 3.809976132 1.805427025 9.296246554 0.000000000 4 10.470763903 1.805427025 9.116689516 0.000000000 5 0.065942679 1.805427025 6.842558119 0.000000000 6 6.988324866 1.805427025 6.170690798 0.000000000 7 0.003379835 5.416281076 4.200940745 0.000000000 8 7.131988696 5.416281076 3.603033061 0.000000000 9 3.372863722 5.416281076 1.287302205 0.000000000 10 10.879544654 5.416281076 1.278512808 0.000000000 11 9.870080938 1.805427025 33.814666925 0.000000000 12 5.753846317 1.805427025 35.231585419 0.000000000 13 10.356141054 5.416281076 36.545946933 0.000000000 14 3.695353282 5.416281076 36.725503971 0.000000000 15 -0.138408610 5.416281076 39.021372171 0.000000000 16 7.177792319 5.416281076 39.671502689 0.000000000 17 -0.075845766 1.805427025 41.662989545 0.000000000 18 7.034128489 1.805427025 42.239160426 0.000000000 19 10.793253463 1.805427025 44.554891282 0.000000000 20 3.286572531 1.805427025 44.563680679 0.000000000 === Symmetrized internal coordinates === 1 0.303053355 0.750000000 0.262387325 2 0.591987005 0.750000000 0.231630301 3 0.268613357 0.250000000 0.202819193 4 0.736393057 0.250000000 0.199125899 5 0.005390582 0.250000000 0.149195135 6 0.491487917 0.250000000 0.134776373 7 0.000703541 0.750000000 0.091596076 8 0.501292770 0.750000000 0.078796770 9 0.237025398 0.750000000 0.028180192 10 0.764232711 0.750000000 0.028238417 11 0.696946645 0.250000000 0.737612675 12 0.408012995 0.250000000 0.768369699 13 0.731386643 0.750000000 0.797180807 14 0.263606943 0.750000000 0.800874101 15 -0.005390582 0.750000000 0.850804865 16 0.508512083 0.750000000 0.865223627 17 -0.000703541 0.250000000 0.908403924 18 0.498707230 0.250000000 0.921203230 19 0.762974602 0.250000000 0.971819808 20 0.235767289 0.250000000 0.971761583 === Lattice parameters === a ,b ,c = 14.23859971 7.22170810 45.86398754 Bohr alpha,beta,gamma = 90.00000000 90.17799681 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 3.6109 0.0000 1.0000 0.0000 0.5000 -0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 3.6109 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 59 KNXP,KNYP,KNZP = 19 10 59 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 59 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5113 40751 40751 !pwBS kgp_reduced = 40751 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40751 !kgp = 40751 !kgp_reduced = 40751 !|| ista_kngp, iend_kngp = 1, 2038, mp_kngp = 2038, kngp = 40751 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 794 n_rGpv = 19 10 59 mmdim = 38 20 118 !pwBS: g_list size = 38 20 118 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 141075328 141075456 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 141118016 141047808 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3263 0.0683 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1088 0.0683 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5131 5131 6341 !# JJT(=sum(iba)) = 10205 MEAN GRV = 3.99999553 !# pwbs kg_gamma = 0 ! iba( 1) = 5074, nbase( 5074, 1) = 6341 ! iba( 2) = 5131, nbase( 5131, 2) = 5743 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2038, mp_kgpm = 2038, kgpm = 40751 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5074 <> !|| ik = 2 iba( 2) = 5131 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002024570255 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2024570255D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40751 newldg = 13549 Ewald sum = 0.209400460508D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.90300 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 15 m_ES_Vnonlocal_W 0.04500 8 3 4 11 betar_dot_Psi 0.03800 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03400 42 5 6 16 evolve_WFs_in_subspace 0.02000 2 6 7 2 m_PP_vanderbilt_type 0.01900 2 7 8 26 m_Force_term_drv_of_flmt 0.01500 1 8 9 4 m_PP_local_part 0.01300 1 9 10 12 energy_eigen_values 0.00900 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00400 4 12 13 6 m_IS_structure_factor 0.00100 1 13 14 25 m_CD_mix_pulay 0.00100 1 14 15 14 m_ES_sort_eigen_values 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 5179 132 1 1 ---- TOTAL ENERGY FOR 5179 -TH ITER= -47.744410459191 edel = 0.308609D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.065307446146 HA= 211.589174941808 XC= -21.870118724063 LO= -515.232643175719 NL= 17.303408544679 EW= 209.400460507958 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 807, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 5179) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06000 23.17 6 1 2 17 decide_correction_vector 0.05600 21.62 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.22 54 3 4 15 m_ES_Vnonlocal_W 0.04100 15.83 8 4 5 20 prepare_Hloc_phi 0.03700 14.29 6 5 6 11 betar_dot_Psi 0.03200 12.36 10 6 7 8 m_XC_cal_potential 0.02300 8.88 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.41 2 8 9 22 m_CD_softpart 0.00800 3.09 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.32 6 10 Total cputime of ( 5179 )-th iteration 0.25900 / 1124.538 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5180 132 1 2 ---- TOTAL ENERGY FOR 5180 -TH ITER= -75.958825166294 edel = -0.282144D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.705346716277 HA= 306.528515483700 XC= -24.256870269098 LO= -621.082297760271 NL= 20.746020155140 EW= 209.400460507958 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 70, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5181 132 1 3 ---- TOTAL ENERGY FOR 5181 -TH ITER= -77.755063846174 edel = -0.179624D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.636754326795 HA= 302.703386286036 XC= -24.379614318581 LO= -616.798061170763 NL= 19.682010522381 EW= 209.400460507958 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5182 132 1 4 ---- TOTAL ENERGY FOR 5182 -TH ITER= -78.170988588594 edel = -0.415925D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.201515254222 HA= 299.690951026323 XC= -24.272216273596 LO= -613.109321632965 NL= 18.917622529464 EW= 209.400460507958 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5183 132 1 5 ---- TOTAL ENERGY FOR 5183 -TH ITER= -78.441946516919 edel = -0.270958D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.295633802436 HA= 295.027593336636 XC= -23.947926733310 LO= -606.838362547633 NL= 17.620655116994 EW= 209.400460507958 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5184 132 1 6 ---- TOTAL ENERGY FOR 5184 -TH ITER= -78.465999095277 edel = -0.240526D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.306832869334 HA= 294.524030572110 XC= -23.948916566065 LO= -606.338388474732 NL= 17.589981996119 EW= 209.400460507958 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5185 132 1 7 ---- TOTAL ENERGY FOR 5185 -TH ITER= -78.519786947339 edel = -0.537879D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.289601826451 HA= 292.521553503831 XC= -23.943458597386 LO= -604.271675310122 NL= 17.483731121929 EW= 209.400460507958 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5186 132 1 8 ---- TOTAL ENERGY FOR 5186 -TH ITER= -78.532058775991 edel = -0.122718D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.262835665446 HA= 291.979341310668 XC= -23.933299694538 LO= -603.697488824658 NL= 17.456092259133 EW= 209.400460507958 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5187 132 1 9 ---- TOTAL ENERGY FOR 5187 -TH ITER= -78.567664195913 edel = -0.356054D-01 : SOLVER = SUBMAT + RMM3 KI= 30.180807849968 HA= 289.936470744351 XC= -23.901181295677 LO= -601.616740302602 NL= 17.432518300089 EW= 209.400460507958 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1026, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 5187) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.47 8 1 2 11 betar_dot_Psi 0.03100 19.25 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 17.39 36 3 4 8 m_XC_cal_potential 0.02300 14.29 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.70 2 5 6 22 m_CD_softpart 0.00700 4.35 1 6 7 12 energy_eigen_values 0.00500 3.11 2 7 8 10 modified_gram_schmidt 0.00200 1.24 2 8 9 9 m_ESlhxc_potential 0.00100 0.62 1 9 10 23 m_CD_hardpart 0.00100 0.62 1 10 Total cputime of ( 5187 )-th iteration 0.16100 / 1126.524 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5188 132 1 10 ---- TOTAL ENERGY FOR 5188 -TH ITER= -78.583930244233 edel = -0.162660D-01 : SOLVER = SUBMAT + RMM3 KI= 30.119950257899 HA= 288.382673410371 XC= -23.878951949611 LO= -600.007279801982 NL= 17.399217331132 EW= 209.400460507958 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 902, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5189 132 1 11 ---- TOTAL ENERGY FOR 5189 -TH ITER= -78.594767858627 edel = -0.108376D-01 : SOLVER = SUBMAT + RMM3 KI= 30.111386587497 HA= 287.564093853181 XC= -23.876203270092 LO= -599.187299548004 NL= 17.392794010834 EW= 209.400460507958 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3838, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5190 132 1 12 ---- TOTAL ENERGY FOR 5190 -TH ITER= -78.599505870476 edel = -0.473801D-02 : SOLVER = SUBMAT + RMM3 KI= 30.092218107417 HA= 285.786616749911 XC= -23.868534529377 LO= -597.398662264314 NL= 17.388395557929 EW= 209.400460507958 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4242, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5191 132 1 13 ---- TOTAL ENERGY FOR 5191 -TH ITER= -78.603948404389 edel = -0.444253D-02 : SOLVER = SUBMAT + RMM3 KI= 30.062901053452 HA= 285.158998133593 XC= -23.855746333179 LO= -596.759222396942 NL= 17.388660630728 EW= 209.400460507958 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3705, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5192 132 1 14 ---- TOTAL ENERGY FOR 5192 -TH ITER= -78.603736672691 edel = 0.211732D-03 : SOLVER = SUBMAT + RMM3 KI= 30.050425175233 HA= 285.162150492616 XC= -23.849800726049 LO= -596.750689692230 NL= 17.383717569780 EW= 209.400460507958 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2563, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5193 132 1 15 ---- TOTAL ENERGY FOR 5193 -TH ITER= -78.604777674418 edel = -0.104100D-02 : SOLVER = SUBMAT + RMM3 KI= 30.051633789070 HA= 285.413764409801 XC= -23.851464327987 LO= -596.996374010756 NL= 17.377201957496 EW= 209.400460507958 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2100, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5194 132 1 16 ---- TOTAL ENERGY FOR 5194 -TH ITER= -78.604802630811 edel = -0.249564D-04 : SOLVER = SUBMAT + RMM3 KI= 30.040985625319 HA= 285.478663155959 XC= -23.847405364867 LO= -597.047186112198 NL= 17.369679557018 EW= 209.400460507958 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 116, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5195 132 1 17 ---- TOTAL ENERGY FOR 5195 -TH ITER= -78.605116176496 edel = -0.313546D-03 : SOLVER = SUBMAT + RMM3 KI= 30.033246755258 HA= 285.279101210529 XC= -23.845035618882 LO= -596.838847850115 NL= 17.365958818756 EW= 209.400460507958 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5196 132 1 18 ---- TOTAL ENERGY FOR 5196 -TH ITER= -78.605236442874 edel = -0.120266D-03 : SOLVER = SUBMAT + RMM3 KI= 30.027760867078 HA= 285.083596874963 XC= -23.842890362142 LO= -596.637623172532 NL= 17.363458841800 EW= 209.400460507958 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5197 132 1 19 ---- TOTAL ENERGY FOR 5197 -TH ITER= -78.605290158829 edel = -0.537160D-04 : SOLVER = SUBMAT + RMM3 KI= 30.026975852928 HA= 285.026325721284 XC= -23.842425037826 LO= -596.581261372196 NL= 17.364634169023 EW= 209.400460507958 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5198 132 1 20 ---- TOTAL ENERGY FOR 5198 -TH ITER= -78.605284720683 edel = 0.543815D-05 : SOLVER = SUBMAT + RMM3 KI= 30.024042980811 HA= 284.911005586800 XC= -23.841207627250 LO= -596.463392804160 NL= 17.363806635158 EW= 209.400460507958 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5199 132 1 21 ---- TOTAL ENERGY FOR 5199 -TH ITER= -78.605301978843 edel = -0.172582D-04 : SOLVER = SUBMAT + RMM3 KI= 30.026103532461 HA= 284.956721077979 XC= -23.842063263181 LO= -596.511661363625 NL= 17.365137529565 EW= 209.400460507958 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 5199) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 23.26 8 1 2 11 betar_dot_Psi 0.03200 18.60 10 2 3 8 m_XC_cal_potential 0.03200 18.60 2 3 4 13 m_ES_WF_in_Rspace(1) 0.02900 16.86 36 4 5 16 evolve_WFs_in_subspace 0.01400 8.14 2 5 6 22 m_CD_softpart 0.00800 4.65 1 6 7 12 energy_eigen_values 0.00500 2.91 2 7 8 10 modified_gram_schmidt 0.00200 1.16 2 8 9 23 m_CD_hardpart 0.00100 0.58 1 9 10 25 m_CD_mix_pulay 0.00100 0.58 1 10 Total cputime of ( 5199 )-th iteration 0.17200 / 1128.460 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5200 132 1 22 ---- TOTAL ENERGY FOR 5200 -TH ITER= -78.605305074745 edel = -0.309590D-05 : SOLVER = SUBMAT + RMM3 KI= 30.026519056908 HA= 284.956298597722 XC= -23.842192269278 LO= -596.511593571376 NL= 17.365202603320 EW= 209.400460507958 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 5200) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 24.84 8 1 2 11 betar_dot_Psi 0.03200 19.88 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02600 16.15 36 3 4 8 m_XC_cal_potential 0.02400 14.91 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.70 2 5 6 22 m_CD_softpart 0.00700 4.35 1 6 7 12 energy_eigen_values 0.00500 3.11 2 7 8 10 modified_gram_schmidt 0.00200 1.24 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 10 25 m_CD_mix_pulay 0.00100 0.62 1 10 Total cputime of ( 5200 )-th iteration 0.16100 / 1128.621 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5201 132 1 23 ---- TOTAL ENERGY FOR 5201 -TH ITER= -78.605305536178 edel = -0.461433D-06 : SOLVER = SUBMAT + RMM3 KI= 30.026467548915 HA= 284.958809628984 XC= -23.842174837130 LO= -596.513934593184 NL= 17.365066208279 EW= 209.400460507958 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5202 132 1 24 ---- TOTAL ENERGY FOR 5202 -TH ITER= -78.605306264552 edel = -0.728374D-06 : SOLVER = SUBMAT + RMM3 KI= 30.026402355033 HA= 284.970747228356 XC= -23.842150751325 LO= -596.525792534413 NL= 17.365026929839 EW= 209.400460507958 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5203 132 1 25 ---- TOTAL ENERGY FOR 5203 -TH ITER= -78.605306393173 edel = -0.128621D-06 : SOLVER = SUBMAT + RMM3 KI= 30.026354135717 HA= 284.969853268407 XC= -23.842131246784 LO= -596.524874300663 NL= 17.365031242192 EW= 209.400460507958 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5204 132 1 26 ---- TOTAL ENERGY FOR 5204 -TH ITER= -78.605306481816 edel = -0.886430D-07 : SOLVER = SUBMAT + RMM3 KI= 30.026262332636 HA= 284.969151215481 XC= -23.842092538330 LO= -596.524085903554 NL= 17.364997903994 EW= 209.400460507958 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5205 132 1 27 ---- TOTAL ENERGY FOR 5205 -TH ITER= -78.605306522444 edel = -0.406282D-07 : SOLVER = SUBMAT + RMM3 KI= 30.026221771207 HA= 284.969913892828 XC= -23.842074577755 LO= -596.524806779174 NL= 17.364978662492 EW= 209.400460507958 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5206 132 1 28 ---- TOTAL ENERGY FOR 5206 -TH ITER= -78.605306542011 edel = -0.195664D-07 : SOLVER = SUBMAT + RMM3 KI= 30.026219730297 HA= 284.968997310526 XC= -23.842074045387 LO= -596.523891873566 NL= 17.364981828162 EW= 209.400460507958 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5207 132 1 29 ---- TOTAL ENERGY FOR 5207 -TH ITER= -78.605306559890 edel = -0.178795D-07 : SOLVER = SUBMAT + RMM3 KI= 30.026229329355 HA= 284.968616393680 XC= -23.842077557297 LO= -596.523526281918 NL= 17.364991048332 EW= 209.400460507958 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5208 132 1 30 ---- TOTAL ENERGY FOR 5208 -TH ITER= -78.605306570073 edel = -0.101832D-07 : SOLVER = SUBMAT + RMM3 KI= 30.026226585733 HA= 284.968070335995 XC= -23.842076580790 LO= -596.522977138712 NL= 17.364989719743 EW= 209.400460507958 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5209 132 1 31 ---- TOTAL ENERGY FOR 5209 -TH ITER= -78.605306573448 edel = -0.337508D-08 : SOLVER = SUBMAT + RMM3 KI= 30.026223330931 HA= 284.968178689981 XC= -23.842075239350 LO= -596.523080263004 NL= 17.364986400036 EW= 209.400460507958 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5210 132 1 32 ---- TOTAL ENERGY FOR 5210 -TH ITER= -78.605306582113 edel = -0.866414D-08 : SOLVER = SUBMAT + RMM3 KI= 30.026226016808 HA= 284.967930296030 XC= -23.842076349443 LO= -596.522834354337 NL= 17.364987300871 EW= 209.400460507958 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5211 132 1 33 ---- TOTAL ENERGY FOR 5211 -TH ITER= -78.605306583302 edel = -0.118990D-08 : SOLVER = SUBMAT + RMM3 KI= 30.026222063573 HA= 284.967981908665 XC= -23.842074694603 LO= -596.522882006053 NL= 17.364985637157 EW= 209.400460507958 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1190D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 5211 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 2 8.412271 5.416281 10.610608 0.000224 0.000000 0.000981 0.001007 !forc 2 12 5.753846 1.805427 35.231585 -0.000224 0.000000 -0.000981 0.001007 !forc 3 4 10.470764 1.805427 9.116690 -0.000058 0.000000 0.000891 0.000893 !forc 4 14 3.695353 5.416281 36.725504 0.000058 0.000000 -0.000891 0.000893 !forc 5 1 4.296036 5.416281 12.027527 0.000088 0.000000 0.000771 0.000776 !forc 6 11 9.870081 1.805427 33.814667 -0.000088 0.000000 -0.000771 0.000776 !forc 7 13 10.356141 5.416281 36.545947 0.000053 0.000000 -0.000758 0.000760 !forc 8 3 3.809976 1.805427 9.296247 -0.000053 0.000000 0.000758 0.000760 !forc 9 5 0.065943 1.805427 6.842558 -0.000154 0.000000 0.000518 0.000541 !forc 10 15 -0.138409 5.416281 39.021372 0.000154 0.000000 -0.000518 0.000541 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 40751 newldg = 13549 Ewald sum = 0.209197735366D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 5211) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 19.32 8 1 2 11 betar_dot_Psi 0.03600 17.39 12 2 3 8 m_XC_cal_potential 0.03400 16.43 3 3 4 13 m_ES_WF_in_Rspace(1) 0.02900 14.01 42 4 5 26 m_Force_term_drv_of_flmt 0.01600 7.73 1 5 6 16 evolve_WFs_in_subspace 0.01400 6.76 2 6 7 12 energy_eigen_values 0.01000 4.83 4 7 8 22 m_CD_softpart 0.00700 3.38 1 8 9 10 modified_gram_schmidt 0.00500 2.42 4 9 10 25 m_CD_mix_pulay 0.00200 0.97 1 10 Total cputime of ( 5211 )-th iteration 0.20700 / 1130.438 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5212 132 2 1 ---- TOTAL ENERGY FOR 5212 -TH ITER= -78.605332080275 edel = -0.254970D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.023100303639 HA= 284.764636187024 XC= -23.840764061870 LO= -596.114003885337 NL= 17.363964010455 EW= 209.197735365813 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 5212) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06000 22.99 6 1 2 17 decide_correction_vector 0.05400 20.69 6 2 3 15 m_ES_Vnonlocal_W 0.04200 16.09 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04000 15.33 54 4 5 20 prepare_Hloc_phi 0.03900 14.94 6 5 6 11 betar_dot_Psi 0.03000 11.49 10 6 7 8 m_XC_cal_potential 0.02400 9.20 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.36 2 8 9 22 m_CD_softpart 0.00800 3.07 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.30 6 10 Total cputime of ( 5212 )-th iteration 0.26100 / 1130.699 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5213 132 2 2 ---- TOTAL ENERGY FOR 5213 -TH ITER= -78.605332111968 edel = -0.316927D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.022998812246 HA= 284.756670785181 XC= -23.840731446464 LO= -596.106079733594 NL= 17.364074104850 EW= 209.197735365813 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5214 132 2 3 ---- TOTAL ENERGY FOR 5214 -TH ITER= -78.605332234394 edel = -0.122426D-06 : SOLVER = SUBMAT + RMM3 KI= 30.023054181552 HA= 284.759379323141 XC= -23.840756425869 LO= -596.108861078962 NL= 17.364116399931 EW= 209.197735365813 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 8 Subroutines ( 5214) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.62 8 1 2 11 betar_dot_Psi 0.03200 20.00 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 16.88 36 3 4 8 m_XC_cal_potential 0.02400 15.00 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.75 2 5 6 22 m_CD_softpart 0.00700 4.38 1 6 7 12 energy_eigen_values 0.00500 3.12 2 7 8 10 modified_gram_schmidt 0.00200 1.25 2 8 Total cputime of ( 5214 )-th iteration 0.16000 / 1131.120 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5215 132 2 4 ---- TOTAL ENERGY FOR 5215 -TH ITER= -78.605332315639 edel = -0.812455D-07 : SOLVER = SUBMAT + RMM3 KI= 30.023096837008 HA= 284.762138347282 XC= -23.840771571620 LO= -596.111665919076 NL= 17.364134624952 EW= 209.197735365813 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5216 132 2 5 ---- TOTAL ENERGY FOR 5216 -TH ITER= -78.605332375777 edel = -0.601371D-07 : SOLVER = SUBMAT + RMM3 KI= 30.023173499799 HA= 284.767581461582 XC= -23.840800795618 LO= -596.117205547210 NL= 17.364183639857 EW= 209.197735365813 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5217 132 2 6 ---- TOTAL ENERGY FOR 5217 -TH ITER= -78.605332378176 edel = -0.239980D-08 : SOLVER = SUBMAT + RMM3 KI= 30.023167879707 HA= 284.767504045171 XC= -23.840797500491 LO= -596.117125492978 NL= 17.364183324601 EW= 209.197735365813 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5218 132 2 7 ---- TOTAL ENERGY FOR 5218 -TH ITER= -78.605332378489 edel = -0.312212D-09 : SOLVER = SUBMAT + RMM3 KI= 30.023169419738 HA= 284.767639343184 XC= -23.840797626857 LO= -596.117267628750 NL= 17.364188748383 EW= 209.197735365813 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.3122D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.971630101364D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 5218 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 2 8.413054 5.416281 10.614043 0.000152 0.000000 0.000960 0.000972 !forc 2 12 5.753063 1.805427 35.228151 -0.000152 0.000000 -0.000960 0.000972 !forc 3 4 10.470562 1.805427 9.119810 -0.000040 0.000000 0.000784 0.000785 !forc 4 14 3.695555 5.416281 36.722384 0.000040 0.000000 -0.000784 0.000785 !forc 5 1 4.296345 5.416281 12.030224 0.000090 0.000000 0.000748 0.000754 !forc 6 11 9.869772 1.805427 33.811970 -0.000090 0.000000 -0.000748 0.000754 !forc 7 13 10.356327 5.416281 36.543293 0.000030 0.000000 -0.000676 0.000676 !forc 8 3 3.809791 1.805427 9.298900 -0.000030 0.000000 0.000676 0.000676 !forc 9 5 0.065404 1.805427 6.844373 -0.000118 0.000000 0.000564 0.000577 !forc 10 15 -0.137870 5.416281 39.019558 0.000118 0.000000 -0.000564 0.000577 STRESS TENSOR KI 0.0042195934 -0.0000000000 0.0000093921 -0.0000000000 0.0042243453 -0.0000000000 0.0000093921 -0.0000000000 0.0042884418 STRESS TENSOR G1 -0.0004188640 0.0000000000 -0.0000044594 0.0000000000 -0.0004171475 0.0000000000 -0.0000044594 0.0000000000 -0.0004290670 STRESS TENSOR G2 0.0002967683 -0.0000000000 0.0000029579 -0.0000000000 0.0002966583 -0.0000000000 0.0000029579 -0.0000000000 0.0003029440 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014266437 0.0000000000 -0.0000000000 0.0000000000 -0.0014266437 0.0000000000 0.0000000000 0.0000000000 -0.0014266437 STRESS TENSOR XC -0.0015487394 0.0000000000 -0.0000015015 0.0000000000 -0.0015471328 0.0000000000 -0.0000015015 0.0000000000 -0.0015527667 STRESS TENSOR LO -0.1220052410 0.0000000000 0.0010616086 0.0000000000 -0.1239011270 0.0000000000 0.0010616086 0.0000000000 0.1176067894 STRESS TENSOR HA 0.0588816278 -0.0000000000 -0.0003511522 -0.0000000000 0.0596752487 -0.0000000000 -0.0003511522 -0.0000000000 -0.0581740081 STRESS TENSOR NL 0.0051646247 -0.0000000000 -0.0000516379 -0.0000000000 0.0051667216 -0.0000000000 -0.0000516379 -0.0000000000 0.0051331953 STRESS TENSOR EW 0.0552885803 -0.0000000000 -0.0006662195 -0.0000000000 0.0563737745 -0.0000000000 -0.0006662195 -0.0000000000 -0.0673035279 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000004457 0.0000000000 0.0000004896 0.0000000000 -0.0000081697 0.0000000000 0.0000004896 0.0000000000 -0.0000018761 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000004457 0.0000000000 0.0000004896 0.0000000000 -0.0000081697 0.0000000000 0.0000004896 0.0000000000 -0.0000018761 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.29634546 5.41628108 12.03022364 0.3030754 0.7500000 0.2624461 !ion 2 8.41305396 5.41628108 10.61404277 0.5920424 0.7500000 0.2317052 !ion 3 3.80979057 1.80542703 9.29890035 0.2686006 0.2500000 0.2028770 !ion 4 10.47056222 1.80542703 9.11980971 0.7363792 0.2500000 0.1991939 !ion 5 0.06540444 1.80542703 6.84437275 0.0053530 0.2500000 0.1492347 !ion 6 6.98813499 1.80542703 6.17211797 0.4914747 0.2500000 0.1348075 !ion 7 0.00336697 5.41628108 4.20253406 0.0007028 0.7500000 0.0916308 !ion 8 7.13195607 5.41628108 3.60430599 0.5012906 0.7500000 0.0788245 !ion 9 3.37256168 5.41628108 1.28737285 0.2370042 0.7500000 0.0281817 !ion 10 10.87945557 5.41628108 1.27860971 0.7642265 0.7500000 0.0282405 !ion 11 9.86977173 1.80542703 33.81196984 0.6969246 0.2500000 0.7375539 !ion 12 5.75306323 1.80542703 35.22815072 0.4079576 0.2500000 0.7682948 !ion 13 10.35632662 5.41628108 36.54329313 0.7313994 0.7500000 0.7971230 !ion 14 3.69555497 5.41628108 36.72238378 0.2636208 0.7500000 0.8008061 !ion 15 -0.13787037 5.41628108 39.01955754 -0.0053530 0.7500000 0.8507653 !ion 16 7.17798219 5.41628108 39.67007552 0.5085253 0.7500000 0.8651925 !ion 17 -0.07583291 1.80542703 41.66139623 -0.0007028 0.2500000 0.9083692 !ion 18 7.03416111 1.80542703 42.23788750 0.4987094 0.2500000 0.9211755 !ion 19 10.79355551 1.80542703 44.55482063 0.7629958 0.2500000 0.9718183 !ion 20 3.28666161 1.80542703 44.56358378 0.2357735 0.2500000 0.9717595 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05577035 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.005756 0.016551 0.023642 0.070849 0.082307 0.098735 ik = 2 0.029605 0.042502 0.049058 0.097992 0.099237 0.129283 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 10 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.04300 8 2 3 11 betar_dot_Psi 0.03100 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02500 36 4 5 26 m_Force_term_drv_of_flmt 0.01700 1 5 6 16 evolve_WFs_in_subspace 0.01300 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00500 2 8 9 10 modified_gram_schmidt 0.00200 2 9 10 23 m_CD_hardpart 0.00100 1 10 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303075 0.750000 0.262446 4.2963 5.4163 12.0302 1 1 1 !** 2 0.592042 0.750000 0.231705 8.4131 5.4163 10.6140 1 1 1 !** 3 0.268601 0.250000 0.202877 3.8098 1.8054 9.2989 1 1 1 !** 4 0.736379 0.250000 0.199194 10.4706 1.8054 9.1198 1 1 1 !** 5 0.005353 0.250000 0.149235 0.0654 1.8054 6.8444 1 1 1 !** 6 0.491475 0.250000 0.134807 6.9881 1.8054 6.1721 1 1 1 !** 7 0.000703 0.750000 0.091631 0.0034 5.4163 4.2025 1 1 1 !** 8 0.501291 0.750000 0.078825 7.1320 5.4163 3.6043 1 1 1 !** 9 0.237004 0.750000 0.028182 3.3726 5.4163 1.2874 1 1 1 !** 10 0.764226 0.750000 0.028241 10.8795 5.4163 1.2786 1 1 1 !** 11 0.696925 0.250000 0.737554 9.8698 1.8054 33.8120 1 1 1 !** 12 0.407958 0.250000 0.768295 5.7531 1.8054 35.2282 1 1 1 !** 13 0.731399 0.750000 0.797123 10.3563 5.4163 36.5433 1 1 1 !** 14 0.263621 0.750000 0.800806 3.6956 5.4163 36.7224 1 1 1 !** 15 -0.005353 0.750000 0.850765 -0.1379 5.4163 39.0196 1 1 1 !** 16 0.508525 0.750000 0.865193 7.1780 5.4163 39.6701 1 1 1 !** 17 -0.000703 0.250000 0.908369 -0.0758 1.8054 41.6614 1 1 1 !** 18 0.498709 0.250000 0.921175 7.0342 1.8054 42.2379 1 1 1 !** 19 0.762996 0.250000 0.971818 10.7936 1.8054 44.5548 1 1 1 !** 20 0.235774 0.250000 0.971759 3.2867 1.8054 44.5636 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2385831167 -0.0000000000 -0.0217368033 b_vector 0.0000000000 7.2217081015 -0.0000000000 c_vector -0.0724659310 0.0000000000 45.8639302901 -- stress tensor obtained from iteration_unit_cell 132 -- 0.0000004457 0.0000000000 0.0000004896 0.0000000000 -0.0000081697 0.0000000000 0.0000004896 0.0000000000 -0.0000018761 -- current cps and pos -- 4.2963454599 5.4162810762 12.0302236440 0.3030753712 0.7500000000 0.2624461414 8.4130539597 5.4162810762 10.6140427652 0.5920423840 0.7500000000 0.2317052160 3.8097905694 1.8054270254 9.2989003535 0.2686006193 0.2500000000 0.2028770499 10.4705622169 1.8054270254 9.1198097061 0.7363792383 0.2500000000 0.1991939238 0.0654044356 1.8054270254 6.8443727501 0.0053529811 0.2500000000 0.1492346832 6.9881349948 1.8054270254 6.1721179710 0.4914747407 0.2500000000 0.1348074843 0.0033669747 5.4162810762 4.2025340617 0.0007028148 0.7500000000 0.0916308156 7.1319560738 5.4162810762 3.6043059875 0.5012906205 0.7500000000 0.0788245233 3.3725616761 5.4162810762 1.2873728550 0.2370041923 0.7500000000 0.0281817228 10.8794555739 5.4162810762 1.2786097071 0.7642264656 0.7500000000 0.0282405267 9.8697717259 1.8054270254 33.8119698427 0.6969246288 0.2500000000 0.7375538586 5.7530632260 1.8054270254 35.2281507216 0.4079576160 0.2500000000 0.7682947840 10.3563266163 5.4162810762 36.5432931332 0.7313993807 0.7500000000 0.7971229501 3.6955549689 5.4162810762 36.7223837806 0.2636207617 0.7500000000 0.8008060762 -0.1378703666 5.4162810762 39.0195575400 -0.0053529811 0.7500000000 0.8507653168 7.1779821909 5.4162810762 39.6700755157 0.5085252593 0.7500000000 0.8651925157 -0.0758329057 1.8054270254 41.6613962284 -0.0007028148 0.2500000000 0.9083691844 7.0341611119 1.8054270254 42.2378874993 0.4987093795 0.2500000000 0.9211754767 10.7935555097 1.8054270254 44.5548206318 0.7629958077 0.2500000000 0.9718182772 3.2866616119 1.8054270254 44.5635837796 0.2357735344 0.2500000000 0.9717594733 -- max. stress : 0.0000081697 -- -- force acting on the unit cell -- a_vector 0.0000063358 0.0000000000 0.0000070125 b_vector -0.0000000000 -0.0000589995 0.0000000000 c_vector 0.0000224243 -0.0000000000 -0.0000860809 !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0005828300 -0.0000000000 -0.0002922343 b_vector -0.0000000000 0.0006650739 -0.0000000000 c_vector -0.0009415384 -0.0000000000 -0.0073918908 max: 0.0073918908 -- new lattice -- a_vector 14.2380002867 -0.0000000000 -0.0220290377 b_vector 0.0000000000 7.2223731755 -0.0000000000 c_vector -0.0734074694 0.0000000000 45.8565383993 -- new cps and pos -- 4.2959217154 5.4167798816 12.0281951018 0.3030753712 0.7500000000 0.2624461414 8.4124907403 5.4167798816 10.6121570104 0.5920423840 0.7500000000 0.2317052160 3.8094430044 1.8055932939 9.2973222142 0.2686006193 0.2500000000 0.2028770499 10.4699454842 1.8055932939 9.1181220911 0.7363792383 0.2500000000 0.1991939238 0.0652608056 1.8055932939 6.8432680593 0.0053529811 0.2500000000 0.1492346832 6.9877216222 1.8055932939 6.1709778630 0.4914747407 0.2500000000 0.1348074843 0.0032802912 5.4167798816 4.2018565313 0.0007028148 0.7500000000 0.0916308156 7.1315896903 5.4167798816 3.6035768309 0.5012906205 0.7500000000 0.0788245233 3.3723970087 5.4167798816 1.2870952780 0.2370041923 0.7500000000 0.0281817228 10.8789835702 5.4167798816 1.2781776230 0.7642264656 0.7500000000 0.0282405267 9.8686711020 1.8055932939 33.8063142598 0.6969246288 0.2500000000 0.7375538586 5.7521020771 1.8055932939 35.2223523512 0.4079576160 0.2500000000 0.7682947840 10.3551498129 5.4167798816 36.5371871474 0.7313993807 0.7500000000 0.7971229501 3.6946473331 5.4167798816 36.7163872705 0.2636207617 0.7500000000 0.8008060762 -0.1386682749 5.4167798816 39.0132703400 -0.0053529811 0.7500000000 0.8507653168 7.1768711952 5.4167798816 39.6635314986 0.5085252593 0.7500000000 0.8651925157 -0.0766877605 1.8055932939 41.6546818680 -0.0007028148 0.2500000000 0.9083691844 7.0330031270 1.8055932939 42.2309325308 0.4987093795 0.2500000000 0.9211754767 10.7921958086 1.8055932939 44.5474140836 0.7629958077 0.2500000000 0.9718182772 3.2856092471 1.8055932939 44.5563317386 0.2357735344 0.2500000000 0.9717594733 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4413 0.0000 0.0002 14.2380 0.0000 -0.0734 0.0000 0.8700 0.0000 -0.0000 7.2224 0.0000 0.0007 -0.0000 0.1370 -0.0220 -0.0000 45.8565 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.23802 a2= 7.22237 a3= 45.85660 a.u. a = 90.00000 b = 90.18037 g = 90.00000 deg. axis angle 19.13126 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4413 0.0000 0.0002 14.2380 0.0000 -0.0734 0.0000 0.8700 0.0000 -0.0000 7.2224 0.0000 0.0007 -0.0000 0.1370 -0.0220 -0.0000 45.8565 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.295921715 5.416779882 12.028195102 0.000000000 2 8.412490740 5.416779882 10.612157010 0.000000000 3 3.809443004 1.805593294 9.297322214 0.000000000 4 10.469945484 1.805593294 9.118122091 0.000000000 5 0.065260806 1.805593294 6.843268059 0.000000000 6 6.987721622 1.805593294 6.170977863 0.000000000 7 0.003280291 5.416779882 4.201856531 0.000000000 8 7.131589690 5.416779882 3.603576831 0.000000000 9 3.372397009 5.416779882 1.287095278 0.000000000 10 10.878983570 5.416779882 1.278177623 0.000000000 11 9.868671102 1.805593294 33.806314260 0.000000000 12 5.752102077 1.805593294 35.222352351 0.000000000 13 10.355149813 5.416779882 36.537187147 0.000000000 14 3.694647333 5.416779882 36.716387271 0.000000000 15 -0.138668275 5.416779882 39.013270340 0.000000000 16 7.176871195 5.416779882 39.663531499 0.000000000 17 -0.076687761 1.805593294 41.654681868 0.000000000 18 7.033003127 1.805593294 42.230932531 0.000000000 19 10.792195809 1.805593294 44.547414084 0.000000000 20 3.285609247 1.805593294 44.556331739 0.000000000 === Symmetrized internal coordinates === 1 0.303075371 0.750000000 0.262446141 2 0.592042384 0.750000000 0.231705216 3 0.268600619 0.250000000 0.202877050 4 0.736379238 0.250000000 0.199193924 5 0.005352981 0.250000000 0.149234683 6 0.491474741 0.250000000 0.134807484 7 0.000702815 0.750000000 0.091630816 8 0.501290621 0.750000000 0.078824523 9 0.237004192 0.750000000 0.028181723 10 0.764226466 0.750000000 0.028240527 11 0.696924629 0.250000000 0.737553859 12 0.407957616 0.250000000 0.768294784 13 0.731399381 0.750000000 0.797122950 14 0.263620762 0.750000000 0.800806076 15 -0.005352981 0.750000000 0.850765317 16 0.508525259 0.750000000 0.865192516 17 -0.000702815 0.250000000 0.908369184 18 0.498709379 0.250000000 0.921175477 19 0.762995808 0.250000000 0.971818277 20 0.235773534 0.250000000 0.971759473 === Lattice parameters === a ,b ,c = 14.23801733 7.22237318 45.85659715 Bohr alpha,beta,gamma = 90.00000000 90.18036738 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 3.6112 0.0000 1.0000 0.0000 0.5000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 3.6112 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 59 KNXP,KNYP,KNZP = 19 10 59 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 59 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5113 40743 40743 !pwBS kgp_reduced = 40743 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40743 !kgp = 40743 !kgp_reduced = 40743 !|| ista_kngp, iend_kngp = 1, 2038, mp_kngp = 2038, kngp = 40743 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 794 n_rGpv = 19 10 59 mmdim = 38 20 118 !pwBS: g_list size = 38 20 118 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 136197248 144607680 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 144607872 141013184 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3262 0.0683 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1087 0.0683 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5130 5130 6341 !# JJT(=sum(iba)) = 10201 MEAN GRV = 3.99963911 !# pwbs kg_gamma = 0 ! iba( 1) = 5071, nbase( 5071, 1) = 6341 ! iba( 2) = 5130, nbase( 5130, 2) = 5743 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2038, mp_kgpm = 2038, kgpm = 40743 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5071 <> !|| ik = 2 iba( 2) = 5130 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002024793156 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2024793156D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40743 newldg = 13549 Ewald sum = 0.209132639311D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 14 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.86700 1 1 2 8 m_XC_cal_potential 0.08700 4 2 3 15 m_ES_Vnonlocal_W 0.04300 8 3 4 11 betar_dot_Psi 0.03700 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03000 42 5 6 2 m_PP_vanderbilt_type 0.01700 2 6 7 26 m_Force_term_drv_of_flmt 0.01700 1 7 8 4 m_PP_local_part 0.01400 1 8 9 16 evolve_WFs_in_subspace 0.01300 2 9 10 12 energy_eigen_values 0.01000 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00400 4 12 13 23 m_CD_hardpart 0.00100 1 13 14 14 m_ES_sort_eigen_values 0.00100 1 14 <> ---- iteration(total, unitcell, ionic, elelctronic) = 5219 133 1 1 ---- TOTAL ENERGY FOR 5219 -TH ITER= -47.590937083510 edel = 0.310144D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.613639471205 HA= 213.283468866423 XC= -21.874316543063 LO= -517.073547286032 NL= 17.327179096854 EW= 209.132639311103 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1162, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 5219) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06100 23.46 6 1 2 17 decide_correction_vector 0.05800 22.31 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.15 54 3 4 20 prepare_Hloc_phi 0.03900 15.00 6 4 5 15 m_ES_Vnonlocal_W 0.03500 13.46 8 5 6 8 m_XC_cal_potential 0.02500 9.62 2 6 7 11 betar_dot_Psi 0.02500 9.62 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.77 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.23 6 9 10 22 m_CD_softpart 0.00700 2.69 1 10 Total cputime of ( 5219 )-th iteration 0.26000 / 1133.119 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5220 133 1 2 ---- TOTAL ENERGY FOR 5220 -TH ITER= -75.846130253815 edel = -0.282552D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.734284566982 HA= 303.753888798658 XC= -24.204125775065 LO= -617.916177449816 NL= 20.653360294324 EW= 209.132639311103 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 155, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 5220) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06800 25.00 6 1 2 17 decide_correction_vector 0.06100 22.43 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 15.44 54 3 4 20 prepare_Hloc_phi 0.04000 14.71 6 4 5 15 m_ES_Vnonlocal_W 0.03800 13.97 8 5 6 8 m_XC_cal_potential 0.02400 8.82 2 6 7 11 betar_dot_Psi 0.02200 8.09 10 7 8 19 m_ES_orthogonal_phi_to_WFs 0.01800 6.62 6 8 9 16 evolve_WFs_in_subspace 0.01400 5.15 2 9 10 22 m_CD_softpart 0.00800 2.94 1 10 Total cputime of ( 5220 )-th iteration 0.27200 / 1133.390 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5221 133 1 3 ---- TOTAL ENERGY FOR 5221 -TH ITER= -77.590493028559 edel = -0.174436D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.643531925925 HA= 304.589275279173 XC= -24.356535059438 LO= -618.257396424341 NL= 19.657991939019 EW= 209.132639311103 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5222 133 1 4 ---- TOTAL ENERGY FOR 5222 -TH ITER= -78.143173140696 edel = -0.552680D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.192203302541 HA= 299.894947931047 XC= -24.258872152106 LO= -613.026951292963 NL= 18.922859759682 EW= 209.132639311103 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5223 133 1 5 ---- TOTAL ENERGY FOR 5223 -TH ITER= -78.433147160847 edel = -0.289974D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.333302277308 HA= 294.863042751889 XC= -23.957359566327 LO= -606.465799756136 NL= 17.661027821317 EW= 209.132639311103 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5224 133 1 6 ---- TOTAL ENERGY FOR 5224 -TH ITER= -78.476856793522 edel = -0.437096D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.301134817626 HA= 293.773823392066 XC= -23.945881967100 LO= -605.325216264869 NL= 17.586643917653 EW= 209.132639311103 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5225 133 1 7 ---- TOTAL ENERGY FOR 5225 -TH ITER= -78.509459899679 edel = -0.326031D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.297273985869 HA= 292.667856951700 XC= -23.945348059979 LO= -604.152661844863 NL= 17.490779756492 EW= 209.132639311103 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5226 133 1 8 ---- TOTAL ENERGY FOR 5226 -TH ITER= -78.520344789552 edel = -0.108849D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.276938767759 HA= 292.231506685017 XC= -23.937692502596 LO= -603.691191015970 NL= 17.467453965135 EW= 209.132639311103 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5227 133 1 9 ---- TOTAL ENERGY FOR 5227 -TH ITER= -78.564707991971 edel = -0.443632D-01 : SOLVER = SUBMAT + RMM3 KI= 30.186761066203 HA= 289.844696652389 XC= -23.903354619619 LO= -601.262316395098 NL= 17.436865993052 EW= 209.132639311103 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1571, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 5227) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03400 21.25 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02900 18.13 36 2 3 8 m_XC_cal_potential 0.02500 15.62 2 3 4 11 betar_dot_Psi 0.02300 14.37 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.38 2 5 6 10 modified_gram_schmidt 0.01300 8.12 2 6 7 22 m_CD_softpart 0.00700 4.38 1 7 8 12 energy_eigen_values 0.00600 3.75 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 5227 )-th iteration 0.16000 / 1135.119 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5228 133 1 10 ---- TOTAL ENERGY FOR 5228 -TH ITER= -78.585836933501 edel = -0.211289D-01 : SOLVER = SUBMAT + RMM3 KI= 30.119777068708 HA= 287.837509570465 XC= -23.878778245780 LO= -599.200723379684 NL= 17.403738741687 EW= 209.132639311103 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1446, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5229 133 1 11 ---- TOTAL ENERGY FOR 5229 -TH ITER= -78.596126166326 edel = -0.102892D-01 : SOLVER = SUBMAT + RMM3 KI= 30.106961082988 HA= 287.094549706416 XC= -23.873950791115 LO= -598.455657012133 NL= 17.399331536416 EW= 209.132639311103 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3818, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5230 133 1 12 ---- TOTAL ENERGY FOR 5230 -TH ITER= -78.599893804625 edel = -0.376764D-02 : SOLVER = SUBMAT + RMM3 KI= 30.090393328820 HA= 285.826470027660 XC= -23.867550148113 LO= -597.173923478964 NL= 17.392077154869 EW= 209.132639311103 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3596, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5231 133 1 13 ---- TOTAL ENERGY FOR 5231 -TH ITER= -78.603727199787 edel = -0.383340D-02 : SOLVER = SUBMAT + RMM3 KI= 30.069918275068 HA= 285.284241744750 XC= -23.858566654178 LO= -596.619595039485 NL= 17.387635162955 EW= 209.132639311103 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3766, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5232 133 1 14 ---- TOTAL ENERGY FOR 5232 -TH ITER= -78.604502270672 edel = -0.775071D-03 : SOLVER = SUBMAT + RMM3 KI= 30.051395877736 HA= 284.939971066914 XC= -23.850035708433 LO= -596.256717754493 NL= 17.378244936501 EW= 209.132639311103 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2910, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5233 133 1 15 ---- TOTAL ENERGY FOR 5233 -TH ITER= -78.604904098097 edel = -0.401827D-03 : SOLVER = SUBMAT + RMM3 KI= 30.043076750040 HA= 284.826264828872 XC= -23.848360101310 LO= -596.131192675137 NL= 17.372667788336 EW= 209.132639311103 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2153, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5234 133 1 16 ---- TOTAL ENERGY FOR 5234 -TH ITER= -78.605054306910 edel = -0.150209D-03 : SOLVER = SUBMAT + RMM3 KI= 30.034959078397 HA= 284.884221971773 XC= -23.845291445413 LO= -596.179771738488 NL= 17.368188515719 EW= 209.132639311103 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5235 133 1 17 ---- TOTAL ENERGY FOR 5235 -TH ITER= -78.605161183078 edel = -0.106876D-03 : SOLVER = SUBMAT + RMM3 KI= 30.028346033912 HA= 284.889474824456 XC= -23.842862250570 LO= -596.178329339147 NL= 17.365570237168 EW= 209.132639311103 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5236 133 1 18 ---- TOTAL ENERGY FOR 5236 -TH ITER= -78.605215444427 edel = -0.542613D-04 : SOLVER = SUBMAT + RMM3 KI= 30.023561650692 HA= 284.802724160849 XC= -23.841080540156 LO= -596.086296365830 NL= 17.363236338915 EW= 209.132639311103 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5237 133 1 19 ---- TOTAL ENERGY FOR 5237 -TH ITER= -78.605268994137 edel = -0.535497D-04 : SOLVER = SUBMAT + RMM3 KI= 30.024279450589 HA= 284.765637493373 XC= -23.841362977900 LO= -596.051008804248 NL= 17.364546532947 EW= 209.132639311103 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5238 133 1 20 ---- TOTAL ENERGY FOR 5238 -TH ITER= -78.605300228551 edel = -0.312344D-04 : SOLVER = SUBMAT + RMM3 KI= 30.023553165215 HA= 284.686104769797 XC= -23.841001311675 LO= -595.970867914326 NL= 17.364271751335 EW= 209.132639311103 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5239 133 1 21 ---- TOTAL ENERGY FOR 5239 -TH ITER= -78.605304247675 edel = -0.401912D-05 : SOLVER = SUBMAT + RMM3 KI= 30.024311819762 HA= 284.695747433410 XC= -23.841306322605 LO= -595.981273050272 NL= 17.364576560926 EW= 209.132639311103 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5240 133 1 22 ---- TOTAL ENERGY FOR 5240 -TH ITER= -78.605305199952 edel = -0.952277D-06 : SOLVER = SUBMAT + RMM3 KI= 30.024486040600 HA= 284.695797182038 XC= -23.841353244228 LO= -595.981632633008 NL= 17.364758143543 EW= 209.132639311103 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5241 133 1 23 ---- TOTAL ENERGY FOR 5241 -TH ITER= -78.605305542820 edel = -0.342868D-06 : SOLVER = SUBMAT + RMM3 KI= 30.024532636540 HA= 284.694700855169 XC= -23.841370127859 LO= -595.980601960903 NL= 17.364793743130 EW= 209.132639311103 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5242 133 1 24 ---- TOTAL ENERGY FOR 5242 -TH ITER= -78.605306392345 edel = -0.849524D-06 : SOLVER = SUBMAT + RMM3 KI= 30.024418545597 HA= 284.704057507964 XC= -23.841327517584 LO= -595.989778755719 NL= 17.364684516295 EW= 209.132639311103 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5243 133 1 25 ---- TOTAL ENERGY FOR 5243 -TH ITER= -78.605306552444 edel = -0.160099D-06 : SOLVER = SUBMAT + RMM3 KI= 30.024339419161 HA= 284.702148672346 XC= -23.841292582391 LO= -595.987789165595 NL= 17.364647792932 EW= 209.132639311103 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5244 133 1 26 ---- TOTAL ENERGY FOR 5244 -TH ITER= -78.605306634163 edel = -0.817188D-07 : SOLVER = SUBMAT + RMM3 KI= 30.024300588515 HA= 284.705093775559 XC= -23.841274858658 LO= -595.990683589693 NL= 17.364618139011 EW= 209.132639311103 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5245 133 1 27 ---- TOTAL ENERGY FOR 5245 -TH ITER= -78.605306696478 edel = -0.623147D-07 : SOLVER = SUBMAT + RMM3 KI= 30.024300079117 HA= 284.705188928087 XC= -23.841275157349 LO= -595.990796380025 NL= 17.364636522589 EW= 209.132639311103 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5246 133 1 28 ---- TOTAL ENERGY FOR 5246 -TH ITER= -78.605306730353 edel = -0.338759D-07 : SOLVER = SUBMAT + RMM3 KI= 30.024302482715 HA= 284.704067763867 XC= -23.841275308289 LO= -595.989686870851 NL= 17.364645891102 EW= 209.132639311103 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5247 133 1 29 ---- TOTAL ENERGY FOR 5247 -TH ITER= -78.605306750540 edel = -0.201862D-07 : SOLVER = SUBMAT + RMM3 KI= 30.024302957241 HA= 284.703984227744 XC= -23.841275201779 LO= -595.989601179962 NL= 17.364643135113 EW= 209.132639311103 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5248 133 1 30 ---- TOTAL ENERGY FOR 5248 -TH ITER= -78.605306767262 edel = -0.167226D-07 : SOLVER = SUBMAT + RMM3 KI= 30.024298478894 HA= 284.703966133193 XC= -23.841273653566 LO= -595.989573274973 NL= 17.364636238086 EW= 209.132639311103 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5249 133 1 31 ---- TOTAL ENERGY FOR 5249 -TH ITER= -78.605306773021 edel = -0.575824D-08 : SOLVER = SUBMAT + RMM3 KI= 30.024296470176 HA= 284.703672502061 XC= -23.841272638499 LO= -595.989277893847 NL= 17.364635475986 EW= 209.132639311103 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5250 133 1 32 ---- TOTAL ENERGY FOR 5250 -TH ITER= -78.605306776528 edel = -0.350734D-08 : SOLVER = SUBMAT + RMM3 KI= 30.024296022422 HA= 284.703622533173 XC= -23.841272541501 LO= -595.989227563381 NL= 17.364635461657 EW= 209.132639311103 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5251 133 1 33 ---- TOTAL ENERGY FOR 5251 -TH ITER= -78.605306778455 edel = -0.192709D-08 : SOLVER = SUBMAT + RMM3 KI= 30.024289750117 HA= 284.703576197219 XC= -23.841270443564 LO= -595.989176684354 NL= 17.364635091024 EW= 209.132639311103 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1927D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.986549442107D-03 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 5251 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 2 8.412491 5.416780 10.612157 0.000176 0.000000 0.000971 0.000987 !forc 2 12 5.752102 1.805593 35.222352 -0.000176 0.000000 -0.000971 0.000987 !forc 3 4 10.469945 1.805593 9.118122 -0.000046 0.000000 0.000822 0.000823 !forc 4 14 3.694647 5.416780 36.716387 0.000046 0.000000 -0.000822 0.000823 !forc 5 1 4.295922 5.416780 12.028195 0.000084 0.000000 0.000763 0.000768 !forc 6 11 9.868671 1.805593 33.806314 -0.000084 0.000000 -0.000763 0.000768 !forc 7 13 10.355150 5.416780 36.537187 0.000036 0.000000 -0.000708 0.000709 !forc 8 3 3.809443 1.805593 9.297322 -0.000036 0.000000 0.000708 0.000709 !forc 9 5 0.065261 1.805593 6.843268 -0.000125 0.000000 0.000546 0.000560 !forc 10 15 -0.138668 5.416780 39.013270 0.000125 0.000000 -0.000546 0.000560 STRESS TENSOR KI 0.0042202302 0.0000000000 0.0000094569 0.0000000000 0.0042247370 -0.0000000000 0.0000094569 -0.0000000000 0.0042892902 STRESS TENSOR G1 -0.0004188957 -0.0000000000 -0.0000044595 -0.0000000000 -0.0004171833 0.0000000000 -0.0000044595 0.0000000000 -0.0004291201 STRESS TENSOR G2 0.0002967921 0.0000000000 0.0000029578 0.0000000000 0.0002966856 -0.0000000000 0.0000029578 -0.0000000000 0.0003029827 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014268351 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014268351 0.0000000000 -0.0000000000 0.0000000000 -0.0014268351 STRESS TENSOR XC -0.0015489388 -0.0000000000 -0.0000015018 -0.0000000000 -0.0015473329 0.0000000000 -0.0000015018 0.0000000000 -0.0015529726 STRESS TENSOR LO -0.1219932824 -0.0000000000 0.0010660958 -0.0000000000 -0.1238874085 0.0000000000 0.0010660958 0.0000000000 0.1175941891 STRESS TENSOR HA 0.0588749029 0.0000000000 -0.0003534620 0.0000000000 0.0596681366 -0.0000000000 -0.0003534620 -0.0000000000 -0.0581671639 STRESS TENSOR NL 0.0051654105 0.0000000000 -0.0000515457 0.0000000000 0.0051673968 -0.0000000000 -0.0000515457 -0.0000000000 0.0051337068 STRESS TENSOR EW 0.0552823721 0.0000000000 -0.0006684603 0.0000000000 0.0563661519 -0.0000000000 -0.0006684603 -0.0000000000 -0.0672986179 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000006946 -0.0000000000 0.0000005830 -0.0000000000 -0.0000083190 0.0000000000 0.0000005830 0.0000000000 -0.0000015683 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000006946 -0.0000000000 0.0000005830 -0.0000000000 -0.0000083190 0.0000000000 0.0000005830 0.0000000000 -0.0000015683 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.29592172 5.41677988 12.02819510 0.3030754 0.7500000 0.2624461 !ion 2 8.41249074 5.41677988 10.61215701 0.5920424 0.7500000 0.2317052 !ion 3 3.80944300 1.80559329 9.29732221 0.2686006 0.2500000 0.2028770 !ion 4 10.46994548 1.80559329 9.11812209 0.7363792 0.2500000 0.1991939 !ion 5 0.06526081 1.80559329 6.84326806 0.0053530 0.2500000 0.1492347 !ion 6 6.98772162 1.80559329 6.17097786 0.4914747 0.2500000 0.1348075 !ion 7 0.00328029 5.41677988 4.20185653 0.0007028 0.7500000 0.0916308 !ion 8 7.13158969 5.41677988 3.60357683 0.5012906 0.7500000 0.0788245 !ion 9 3.37239701 5.41677988 1.28709528 0.2370042 0.7500000 0.0281817 !ion 10 10.87898357 5.41677988 1.27817762 0.7642265 0.7500000 0.0282405 !ion 11 9.86867110 1.80559329 33.80631426 0.6969246 0.2500000 0.7375539 !ion 12 5.75210208 1.80559329 35.22235235 0.4079576 0.2500000 0.7682948 !ion 13 10.35514981 5.41677988 36.53718715 0.7313994 0.7500000 0.7971230 !ion 14 3.69464733 5.41677988 36.71638727 0.2636208 0.7500000 0.8008061 !ion 15 -0.13866827 5.41677988 39.01327034 -0.0053530 0.7500000 0.8507653 !ion 16 7.17687120 5.41677988 39.66353150 0.5085253 0.7500000 0.8651925 !ion 17 -0.07668776 1.80559329 41.65468187 -0.0007028 0.2500000 0.9083692 !ion 18 7.03300313 1.80559329 42.23093253 0.4987094 0.2500000 0.9211755 !ion 19 10.79219581 1.80559329 44.54741408 0.7629958 0.2500000 0.9718183 !ion 20 3.28560925 1.80559329 44.55633174 0.2357735 0.2500000 0.9717595 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05936006 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.005776 0.016581 0.023678 0.070879 0.082347 0.098769 ik = 2 0.029633 0.042538 0.049091 0.098008 0.099246 0.129437 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.03400 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 36 3 4 11 betar_dot_Psi 0.02400 10 4 5 16 evolve_WFs_in_subspace 0.01500 2 5 6 26 m_Force_term_drv_of_flmt 0.01500 1 6 7 10 modified_gram_schmidt 0.01300 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00500 2 9 10 25 m_CD_mix_pulay 0.00200 1 10 11 30 m_CD_wd_chgq 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303075 0.750000 0.262446 4.2959 5.4168 12.0282 1 1 1 !** 2 0.592042 0.750000 0.231705 8.4125 5.4168 10.6122 1 1 1 !** 3 0.268601 0.250000 0.202877 3.8094 1.8056 9.2973 1 1 1 !** 4 0.736379 0.250000 0.199194 10.4699 1.8056 9.1181 1 1 1 !** 5 0.005353 0.250000 0.149235 0.0653 1.8056 6.8433 1 1 1 !** 6 0.491475 0.250000 0.134807 6.9877 1.8056 6.1710 1 1 1 !** 7 0.000703 0.750000 0.091631 0.0033 5.4168 4.2019 1 1 1 !** 8 0.501291 0.750000 0.078825 7.1316 5.4168 3.6036 1 1 1 !** 9 0.237004 0.750000 0.028182 3.3724 5.4168 1.2871 1 1 1 !** 10 0.764226 0.750000 0.028241 10.8790 5.4168 1.2782 1 1 1 !** 11 0.696925 0.250000 0.737554 9.8687 1.8056 33.8063 1 1 1 !** 12 0.407958 0.250000 0.768295 5.7521 1.8056 35.2224 1 1 1 !** 13 0.731399 0.750000 0.797123 10.3551 5.4168 36.5372 1 1 1 !** 14 0.263621 0.750000 0.800806 3.6946 5.4168 36.7164 1 1 1 !** 15 -0.005353 0.750000 0.850765 -0.1387 5.4168 39.0133 1 1 1 !** 16 0.508525 0.750000 0.865193 7.1769 5.4168 39.6635 1 1 1 !** 17 -0.000703 0.250000 0.908369 -0.0767 1.8056 41.6547 1 1 1 !** 18 0.498709 0.250000 0.921175 7.0330 1.8056 42.2309 1 1 1 !** 19 0.762996 0.250000 0.971818 10.7922 1.8056 44.5474 1 1 1 !** 20 0.235774 0.250000 0.971759 3.2856 1.8056 44.5563 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2380002867 -0.0000000000 -0.0220290377 b_vector 0.0000000000 7.2223731755 -0.0000000000 c_vector -0.0734074694 0.0000000000 45.8565383993 -- stress tensor obtained from iteration_unit_cell 133 -- 0.0000006946 -0.0000000000 0.0000005830 -0.0000000000 -0.0000083190 0.0000000000 0.0000005830 0.0000000000 -0.0000015683 -- current cps and pos -- 4.2959217154 5.4167798816 12.0281951018 0.3030753712 0.7500000000 0.2624461414 8.4124907403 5.4167798816 10.6121570104 0.5920423840 0.7500000000 0.2317052160 3.8094430044 1.8055932939 9.2973222142 0.2686006193 0.2500000000 0.2028770499 10.4699454842 1.8055932939 9.1181220911 0.7363792383 0.2500000000 0.1991939238 0.0652608056 1.8055932939 6.8432680593 0.0053529811 0.2500000000 0.1492346832 6.9877216222 1.8055932939 6.1709778630 0.4914747407 0.2500000000 0.1348074843 0.0032802912 5.4167798816 4.2018565313 0.0007028148 0.7500000000 0.0916308156 7.1315896903 5.4167798816 3.6035768309 0.5012906205 0.7500000000 0.0788245233 3.3723970087 5.4167798816 1.2870952780 0.2370041923 0.7500000000 0.0281817228 10.8789835702 5.4167798816 1.2781776230 0.7642264656 0.7500000000 0.0282405267 9.8686711020 1.8055932939 33.8063142598 0.6969246288 0.2500000000 0.7375538586 5.7521020771 1.8055932939 35.2223523512 0.4079576160 0.2500000000 0.7682947840 10.3551498129 5.4167798816 36.5371871474 0.7313993807 0.7500000000 0.7971229501 3.6946473331 5.4167798816 36.7163872705 0.2636207617 0.7500000000 0.8008060762 -0.1386682749 5.4167798816 39.0132703400 -0.0053529811 0.7500000000 0.8507653168 7.1768711952 5.4167798816 39.6635314986 0.5085252593 0.7500000000 0.8651925157 -0.0766877605 1.8055932939 41.6546818680 -0.0007028148 0.2500000000 0.9083691844 7.0330031270 1.8055932939 42.2309325308 0.4987093795 0.2500000000 0.9211754767 10.7921958086 1.8055932939 44.5474140836 0.7629958077 0.2500000000 0.9718182772 3.2856092471 1.8055932939 44.5563317386 0.2357735344 0.2500000000 0.9717594733 -- max. stress : 0.0000083190 -- -- force acting on the unit cell -- a_vector 0.0000098772 0.0000000000 0.0000083358 b_vector -0.0000000000 -0.0000600828 0.0000000000 c_vector 0.0000266850 -0.0000000000 -0.0000719583 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0004562952 -0.0000000000 -0.0002253391 b_vector -0.0000000000 0.0004686569 -0.0000000000 c_vector -0.0007262030 -0.0000000000 -0.0060266640 max: 0.0060266640 -- new lattice -- a_vector 14.2375439914 -0.0000000000 -0.0222543768 b_vector 0.0000000000 7.2228418324 -0.0000000000 c_vector -0.0741336723 0.0000000000 45.8505117352 -- new cps and pos -- 4.2955928343 5.4171313743 12.0265451323 0.3030753712 0.7500000000 0.2624461414 8.4120523291 5.4171313743 10.6106271906 0.5920423840 0.7500000000 0.2317052160 3.8091731133 1.8057104581 9.2960390161 0.2686006193 0.2500000000 0.2028770499 10.4694648226 1.8057104581 9.1167556812 0.7363792383 0.2500000000 0.1991939238 0.0651499883 1.8057104581 6.8423674658 0.0053529811 0.2500000000 0.1492346832 6.9873994670 1.8057104581 6.1700546751 0.4914747407 0.2500000000 0.1348074843 0.0032134279 5.4171313743 4.2013041448 0.0007028148 0.7500000000 0.0916308156 7.1313037112 5.4171313743 3.6029888215 0.5012906205 0.7500000000 0.0788245233 3.3722683992 5.4171313743 1.2868720299 0.2370041923 0.7500000000 0.0281817228 10.8786143490 5.4171313743 1.2778352167 0.7642264656 0.7500000000 0.0282405267 9.8678174848 1.8057104581 33.8017122261 0.6969246288 0.2500000000 0.7375538586 5.7513579900 1.8057104581 35.2176301678 0.4079576160 0.2500000000 0.7682947840 10.3542372058 5.4171313743 36.5322183423 0.7313993807 0.7500000000 0.7971229501 3.6939454965 5.4171313743 36.7115016773 0.2636207617 0.7500000000 0.8008060762 -0.1392836607 5.4171313743 39.0081442695 -0.0053529811 0.7500000000 0.8507653168 7.1760108521 5.4171313743 39.6582026833 0.5085252593 0.7500000000 0.8651925157 -0.0773471002 1.8057104581 41.6492075905 -0.0007028148 0.2500000000 0.9083691844 7.0321066079 1.8057104581 42.2252685369 0.4987093795 0.2500000000 0.9211754767 10.7911419199 1.8057104581 44.5413853286 0.7629958077 0.2500000000 0.9718182772 3.2847959701 1.8057104581 44.5504221417 0.2357735344 0.2500000000 0.9717594733 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4413 0.0000 0.0002 14.2375 0.0000 -0.0741 0.0000 0.8699 0.0000 -0.0000 7.2228 0.0000 0.0007 -0.0000 0.1370 -0.0223 -0.0000 45.8505 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.23756 a2= 7.22284 a3= 45.85057 a.u. a = 90.00000 b = 90.18220 g = 90.00000 deg. axis angle 19.13274 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4413 0.0000 0.0002 14.2375 0.0000 -0.0741 0.0000 0.8699 0.0000 -0.0000 7.2228 0.0000 0.0007 -0.0000 0.1370 -0.0223 -0.0000 45.8505 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.295592834 5.417131374 12.026545132 0.000000000 2 8.412052329 5.417131374 10.610627191 0.000000000 3 3.809173113 1.805710458 9.296039016 0.000000000 4 10.469464823 1.805710458 9.116755681 0.000000000 5 0.065149988 1.805710458 6.842367466 0.000000000 6 6.987399467 1.805710458 6.170054675 0.000000000 7 0.003213428 5.417131374 4.201304145 0.000000000 8 7.131303711 5.417131374 3.602988822 0.000000000 9 3.372268399 5.417131374 1.286872030 0.000000000 10 10.878614349 5.417131374 1.277835217 0.000000000 11 9.867817485 1.805710458 33.801712226 0.000000000 12 5.751357990 1.805710458 35.217630168 0.000000000 13 10.354237206 5.417131374 36.532218342 0.000000000 14 3.693945496 5.417131374 36.711501677 0.000000000 15 -0.139283661 5.417131374 39.008144269 0.000000000 16 7.176010852 5.417131374 39.658202683 0.000000000 17 -0.077347100 1.805710458 41.649207590 0.000000000 18 7.032106608 1.805710458 42.225268537 0.000000000 19 10.791141920 1.805710458 44.541385329 0.000000000 20 3.284795970 1.805710458 44.550422142 0.000000000 === Symmetrized internal coordinates === 1 0.303075371 0.750000000 0.262446141 2 0.592042384 0.750000000 0.231705216 3 0.268600619 0.250000000 0.202877050 4 0.736379238 0.250000000 0.199193924 5 0.005352981 0.250000000 0.149234683 6 0.491474741 0.250000000 0.134807484 7 0.000702815 0.750000000 0.091630816 8 0.501290621 0.750000000 0.078824523 9 0.237004192 0.750000000 0.028181723 10 0.764226466 0.750000000 0.028240527 11 0.696924629 0.250000000 0.737553859 12 0.407957616 0.250000000 0.768294784 13 0.731399381 0.750000000 0.797122950 14 0.263620762 0.750000000 0.800806076 15 -0.005352981 0.750000000 0.850765317 16 0.508525259 0.750000000 0.865192516 17 -0.000702815 0.250000000 0.908369184 18 0.498709379 0.250000000 0.921175477 19 0.762995808 0.250000000 0.971818277 20 0.235773534 0.250000000 0.971759473 === Lattice parameters === a ,b ,c = 14.23756138 7.22284183 45.85057167 Bohr alpha,beta,gamma = 90.00000000 90.18219658 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 3.6114 0.0000 1.0000 0.0000 0.5000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 3.6114 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 59 KNXP,KNYP,KNZP = 19 10 59 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 59 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5109 40731 40731 !pwBS kgp_reduced = 40731 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40731 !kgp = 40731 !kgp_reduced = 40731 !|| ista_kngp, iend_kngp = 1, 2037, mp_kngp = 2037, kngp = 40731 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 793 n_rGpv = 19 10 59 mmdim = 38 20 118 !pwBS: g_list size = 38 20 118 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 140936640 97181312 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 144425024 144366464 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3262 0.0683 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1087 0.0683 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5131 5131 6341 !# JJT(=sum(iba)) = 10202 MEAN GRV = 3.99989713 !# pwbs kg_gamma = 0 ! iba( 1) = 5071, nbase( 5071, 1) = 6341 ! iba( 2) = 5131, nbase( 5131, 2) = 5743 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2037, mp_kgpm = 2037, kgpm = 40731 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5071 <> !|| ik = 2 iba( 2) = 5131 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002024992900 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2024992900D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40731 newldg = 13549 Ewald sum = 0.209081938429D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 14 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.88400 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 15 m_ES_Vnonlocal_W 0.03400 8 3 4 13 m_ES_WF_in_Rspace(1) 0.03200 42 4 5 11 betar_dot_Psi 0.03000 12 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 10 modified_gram_schmidt 0.01500 4 7 8 16 evolve_WFs_in_subspace 0.01500 2 8 9 26 m_Force_term_drv_of_flmt 0.01500 1 9 10 4 m_PP_local_part 0.01400 1 10 11 12 energy_eigen_values 0.01000 4 11 12 22 m_CD_softpart 0.00700 1 12 13 25 m_CD_mix_pulay 0.00200 1 13 14 30 m_CD_wd_chgq 0.00100 1 14 <> ---- iteration(total, unitcell, ionic, elelctronic) = 5252 134 1 1 ---- TOTAL ENERGY FOR 5252 -TH ITER= -47.660354567697 edel = 0.309450D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.033386228558 HA= 210.754388883112 XC= -21.866992706747 LO= -513.995376575537 NL= 17.332301174089 EW= 209.081938428828 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 807, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 5252) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.22 6 1 2 17 decide_correction_vector 0.05500 21.07 6 2 3 15 m_ES_Vnonlocal_W 0.04300 16.48 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04200 16.09 54 4 5 20 prepare_Hloc_phi 0.03900 14.94 6 5 6 11 betar_dot_Psi 0.03100 11.88 10 6 7 8 m_XC_cal_potential 0.02400 9.20 2 7 8 16 evolve_WFs_in_subspace 0.01300 4.98 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.68 6 9 10 22 m_CD_softpart 0.00700 2.68 1 10 Total cputime of ( 5252 )-th iteration 0.26100 / 1140.319 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5253 134 1 2 ---- TOTAL ENERGY FOR 5253 -TH ITER= -75.997857855574 edel = -0.283375D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.703643909974 HA= 305.718260123691 XC= -24.261403361063 LO= -620.043899715493 NL= 20.803602758490 EW= 209.081938428828 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 67, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5254 134 1 3 ---- TOTAL ENERGY FOR 5254 -TH ITER= -77.723647430818 edel = -0.172579D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.638178725096 HA= 303.054610132621 XC= -24.379344089220 LO= -616.805126573036 NL= 19.686095944893 EW= 209.081938428828 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5255 134 1 4 ---- TOTAL ENERGY FOR 5255 -TH ITER= -78.154711230315 edel = -0.431064D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.203114375399 HA= 299.752934694412 XC= -24.271906654604 LO= -612.836806800547 NL= 18.916014726196 EW= 209.081938428828 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5256 134 1 5 ---- TOTAL ENERGY FOR 5256 -TH ITER= -78.445476410967 edel = -0.290765D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.295029242760 HA= 294.580382570697 XC= -23.947615799604 LO= -606.075000151016 NL= 17.619789297368 EW= 209.081938428828 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5257 134 1 6 ---- TOTAL ENERGY FOR 5257 -TH ITER= -78.470627108281 edel = -0.251507D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.303795191893 HA= 294.037526124085 XC= -23.947877085476 LO= -605.533377715494 NL= 17.587367947883 EW= 209.081938428828 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5258 134 1 7 ---- TOTAL ENERGY FOR 5258 -TH ITER= -78.514759125230 edel = -0.441320D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.291855240034 HA= 292.417730898325 XC= -23.943823440083 LO= -603.846899363880 NL= 17.484439111546 EW= 209.081938428828 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5259 134 1 8 ---- TOTAL ENERGY FOR 5259 -TH ITER= -78.523000751053 edel = -0.824163D-02 : SOLVER = SUBMAT + PKOSUGI KI= 30.279142063757 HA= 292.067009067640 XC= -23.938677895256 LO= -603.480776538580 NL= 17.468364122558 EW= 209.081938428828 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5260 134 1 9 ---- TOTAL ENERGY FOR 5260 -TH ITER= -78.545954792508 edel = -0.229540D-01 : SOLVER = SUBMAT + RMM3 KI= 30.232367279723 HA= 290.954608112391 XC= -23.920013879798 LO= -602.366930371542 NL= 17.472075637891 EW= 209.081938428828 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 632, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 5260) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.47 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03200 19.88 36 2 3 11 betar_dot_Psi 0.03100 19.25 10 3 4 8 m_XC_cal_potential 0.02300 14.29 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.70 2 5 6 22 m_CD_softpart 0.00700 4.35 1 6 7 12 energy_eigen_values 0.00600 3.73 2 7 8 10 modified_gram_schmidt 0.00200 1.24 2 8 9 24 m_CD_convergence_check 0.00100 0.62 1 9 Total cputime of ( 5260 )-th iteration 0.16100 / 1142.310 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5261 134 1 10 ---- TOTAL ENERGY FOR 5261 -TH ITER= -78.570652684204 edel = -0.246979D-01 : SOLVER = SUBMAT + RMM3 KI= 30.135728998097 HA= 288.942914002171 XC= -23.883866246239 LO= -600.259514030705 NL= 17.412146163644 EW= 209.081938428828 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2253, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5262 134 1 11 ---- TOTAL ENERGY FOR 5262 -TH ITER= -78.598032458132 edel = -0.273798D-01 : SOLVER = SUBMAT + RMM3 KI= 30.092001598237 HA= 286.622253236850 XC= -23.868375747260 LO= -597.913120184742 NL= 17.387270209956 EW= 209.081938428828 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3697, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5263 134 1 12 ---- TOTAL ENERGY FOR 5263 -TH ITER= -78.602922933109 edel = -0.489047D-02 : SOLVER = SUBMAT + RMM3 KI= 30.069790509032 HA= 284.931602752468 XC= -23.860187430011 LO= -596.207734219153 NL= 17.381667025727 EW= 209.081938428828 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2742, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5264 134 1 13 ---- TOTAL ENERGY FOR 5264 -TH ITER= -78.602577003614 edel = 0.345929D-03 : SOLVER = SUBMAT + RMM3 KI= 30.086016532420 HA= 285.735144660319 XC= -23.864905371037 LO= -597.039343322148 NL= 17.398572068004 EW= 209.081938428828 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3051, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5265 134 1 14 ---- TOTAL ENERGY FOR 5265 -TH ITER= -78.601858624977 edel = 0.718379D-03 : SOLVER = SUBMAT + RMM3 KI= 30.083881458723 HA= 285.935437096725 XC= -23.863344388329 LO= -597.238608997459 NL= 17.398837776535 EW= 209.081938428828 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2528, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5266 134 1 15 ---- TOTAL ENERGY FOR 5266 -TH ITER= -78.604487759234 edel = -0.262913D-02 : SOLVER = SUBMAT + RMM3 KI= 30.069681297999 HA= 285.313994223286 XC= -23.858136752268 LO= -596.608628096389 NL= 17.396663139309 EW= 209.081938428828 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2860, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5267 134 1 16 ---- TOTAL ENERGY FOR 5267 -TH ITER= -78.604818899880 edel = -0.331141D-03 : SOLVER = SUBMAT + RMM3 KI= 30.037086591600 HA= 284.898467056489 XC= -23.845644252766 LO= -596.147601530115 NL= 17.370934806083 EW= 209.081938428828 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1160, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5268 134 1 17 ---- TOTAL ENERGY FOR 5268 -TH ITER= -78.604893371610 edel = -0.744717D-04 : SOLVER = SUBMAT + RMM3 KI= 30.032869890476 HA= 284.988776328282 XC= -23.844625082977 LO= -596.232759155316 NL= 17.368906219097 EW= 209.081938428828 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 5268) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 23.39 8 1 2 11 betar_dot_Psi 0.03200 18.71 10 2 3 8 m_XC_cal_potential 0.03100 18.13 2 3 4 13 m_ES_WF_in_Rspace(1) 0.02800 16.37 36 4 5 16 evolve_WFs_in_subspace 0.01300 7.60 2 5 6 22 m_CD_softpart 0.00800 4.68 1 6 7 12 energy_eigen_values 0.00500 2.92 2 7 8 10 modified_gram_schmidt 0.00200 1.17 2 8 9 23 m_CD_hardpart 0.00100 0.58 1 9 10 25 m_CD_mix_pulay 0.00100 0.58 1 10 Total cputime of ( 5268 )-th iteration 0.17100 / 1143.606 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5269 134 1 18 ---- TOTAL ENERGY FOR 5269 -TH ITER= -78.605182488080 edel = -0.289116D-03 : SOLVER = SUBMAT + RMM3 KI= 30.027832535822 HA= 284.886066035458 XC= -23.842701259775 LO= -596.122392584582 NL= 17.364074356168 EW= 209.081938428828 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 5269) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.47 8 1 2 11 betar_dot_Psi 0.03100 19.25 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02400 14.91 36 3 4 8 m_XC_cal_potential 0.02400 14.91 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.70 2 5 6 22 m_CD_softpart 0.00700 4.35 1 6 7 12 energy_eigen_values 0.00500 3.11 2 7 8 10 modified_gram_schmidt 0.00200 1.24 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 10 25 m_CD_mix_pulay 0.00100 0.62 1 10 Total cputime of ( 5269 )-th iteration 0.16100 / 1143.767 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5270 134 1 19 ---- TOTAL ENERGY FOR 5270 -TH ITER= -78.605241329162 edel = -0.588411D-04 : SOLVER = SUBMAT + RMM3 KI= 30.028830154562 HA= 284.845791000047 XC= -23.843092800130 LO= -596.084592662350 NL= 17.365884549882 EW= 209.081938428828 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5271 134 1 20 ---- TOTAL ENERGY FOR 5271 -TH ITER= -78.605308372216 edel = -0.670431D-04 : SOLVER = SUBMAT + RMM3 KI= 30.025975495738 HA= 284.671530292475 XC= -23.841936878734 LO= -595.907491292730 NL= 17.364675582206 EW= 209.081938428828 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5272 134 1 21 ---- TOTAL ENERGY FOR 5272 -TH ITER= -78.605312163703 edel = -0.379149D-05 : SOLVER = SUBMAT + RMM3 KI= 30.025454803966 HA= 284.640125198062 XC= -23.841750830312 LO= -595.875626928147 NL= 17.364547163901 EW= 209.081938428828 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5273 134 1 22 ---- TOTAL ENERGY FOR 5273 -TH ITER= -78.605312721469 edel = -0.557767D-06 : SOLVER = SUBMAT + RMM3 KI= 30.025514697384 HA= 284.630398588015 XC= -23.841759853269 LO= -595.866186859452 NL= 17.364782277024 EW= 209.081938428828 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5274 134 1 23 ---- TOTAL ENERGY FOR 5274 -TH ITER= -78.605312506416 edel = 0.215053D-06 : SOLVER = SUBMAT + RMM3 KI= 30.025289660683 HA= 284.621112451870 XC= -23.841667926601 LO= -595.856636377238 NL= 17.364651256042 EW= 209.081938428828 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5275 134 1 24 ---- TOTAL ENERGY FOR 5275 -TH ITER= -78.605314679760 edel = -0.217334D-05 : SOLVER = SUBMAT + RMM3 KI= 30.025427615066 HA= 284.639108959126 XC= -23.841721823121 LO= -595.874775184553 NL= 17.364707324894 EW= 209.081938428828 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5276 134 1 25 ---- TOTAL ENERGY FOR 5276 -TH ITER= -78.605315272653 edel = -0.592893D-06 : SOLVER = SUBMAT + RMM3 KI= 30.025441042457 HA= 284.648244197033 XC= -23.841723850163 LO= -595.883935508925 NL= 17.364720418116 EW= 209.081938428828 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5277 134 1 26 ---- TOTAL ENERGY FOR 5277 -TH ITER= -78.605315429475 edel = -0.156821D-06 : SOLVER = SUBMAT + RMM3 KI= 30.025507758958 HA= 284.656595551997 XC= -23.841749969463 LO= -595.892368621561 NL= 17.364761421766 EW= 209.081938428828 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5278 134 1 27 ---- TOTAL ENERGY FOR 5278 -TH ITER= -78.605315442858 edel = -0.133830D-07 : SOLVER = SUBMAT + RMM3 KI= 30.025507894319 HA= 284.658936521846 XC= -23.841748816590 LO= -595.894708390537 NL= 17.364758919277 EW= 209.081938428828 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5279 134 1 28 ---- TOTAL ENERGY FOR 5279 -TH ITER= -78.605315494528 edel = -0.516708D-07 : SOLVER = SUBMAT + RMM3 KI= 30.025469866668 HA= 284.655898599072 XC= -23.841733309650 LO= -595.891631625817 NL= 17.364742546370 EW= 209.081938428828 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5280 134 1 29 ---- TOTAL ENERGY FOR 5280 -TH ITER= -78.605315506416 edel = -0.118872D-07 : SOLVER = SUBMAT + RMM3 KI= 30.025442043853 HA= 284.653720992598 XC= -23.841721929075 LO= -595.889434427925 NL= 17.364739385305 EW= 209.081938428828 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5281 134 1 30 ---- TOTAL ENERGY FOR 5281 -TH ITER= -78.605315515162 edel = -0.874665D-08 : SOLVER = SUBMAT + RMM3 KI= 30.025437604455 HA= 284.653649263261 XC= -23.841719786277 LO= -595.889357382313 NL= 17.364736356884 EW= 209.081938428828 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5282 134 1 31 ---- TOTAL ENERGY FOR 5282 -TH ITER= -78.605315518561 edel = -0.339887D-08 : SOLVER = SUBMAT + RMM3 KI= 30.025432277725 HA= 284.653573689847 XC= -23.841717690094 LO= -595.889278285109 NL= 17.364736060242 EW= 209.081938428828 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5283 134 1 32 ---- TOTAL ENERGY FOR 5283 -TH ITER= -78.605315520971 edel = -0.240975D-08 : SOLVER = SUBMAT + RMM3 KI= 30.025432530700 HA= 284.653991864084 XC= -23.841717745856 LO= -595.889695297782 NL= 17.364734699056 EW= 209.081938428828 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5284 134 1 33 ---- TOTAL ENERGY FOR 5284 -TH ITER= -78.605315521821 edel = -0.850321D-09 : SOLVER = SUBMAT + RMM3 KI= 30.025434294959 HA= 284.654239852162 XC= -23.841718476360 LO= -595.889945689135 NL= 17.364736067724 EW= 209.081938428828 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.8503D-09 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 5284 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 2 8.412052 5.417131 10.610627 0.000196 0.000000 0.000983 0.001002 !forc 2 12 5.751358 1.805710 35.217630 -0.000196 0.000000 -0.000983 0.001002 !forc 3 4 10.469465 1.805710 9.116756 -0.000045 0.000000 0.000855 0.000856 !forc 4 14 3.693945 5.417131 36.711502 0.000045 0.000000 -0.000855 0.000856 !forc 5 1 4.295593 5.417131 12.026545 0.000083 0.000000 0.000781 0.000785 !forc 6 11 9.867817 1.805710 33.801712 -0.000083 0.000000 -0.000781 0.000785 !forc 7 13 10.354237 5.417131 36.532218 0.000039 0.000000 -0.000732 0.000733 !forc 8 3 3.809173 1.805710 9.296039 -0.000039 0.000000 0.000732 0.000733 !forc 9 5 0.065150 1.805710 6.842367 -0.000132 0.000000 0.000537 0.000552 !forc 10 15 -0.139284 5.417131 39.008144 0.000132 0.000000 -0.000537 0.000552 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 40731 newldg = 13549 Ewald sum = 0.208880521681D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 5284) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 19.05 8 1 2 8 m_XC_cal_potential 0.03600 17.14 3 2 3 11 betar_dot_Psi 0.03600 17.14 12 3 4 13 m_ES_WF_in_Rspace(1) 0.03300 15.71 42 4 5 26 m_Force_term_drv_of_flmt 0.01600 7.62 1 5 6 16 evolve_WFs_in_subspace 0.01400 6.67 2 6 7 12 energy_eigen_values 0.01100 5.24 4 7 8 22 m_CD_softpart 0.00700 3.33 1 8 9 10 modified_gram_schmidt 0.00500 2.38 4 9 10 25 m_CD_mix_pulay 0.00100 0.48 1 10 Total cputime of ( 5284 )-th iteration 0.21000 / 1146.240 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5285 134 2 1 ---- TOTAL ENERGY FOR 5285 -TH ITER= -78.605340534006 edel = -0.250122D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.022342438971 HA= 284.452705895687 XC= -23.840421232596 LO= -595.484203598835 NL= 17.363714281966 EW= 208.880521680801 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 5285) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06000 22.90 6 1 2 17 decide_correction_vector 0.05700 21.76 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04100 15.65 54 3 4 15 m_ES_Vnonlocal_W 0.04100 15.65 8 4 5 20 prepare_Hloc_phi 0.03800 14.50 6 5 6 11 betar_dot_Psi 0.03200 12.21 10 6 7 8 m_XC_cal_potential 0.02300 8.78 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.34 2 8 9 22 m_CD_softpart 0.00800 3.05 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.67 6 10 Total cputime of ( 5285 )-th iteration 0.26200 / 1146.503 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5286 134 2 2 ---- TOTAL ENERGY FOR 5286 -TH ITER= -78.605340570863 edel = -0.368573D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.022242714649 HA= 284.444430405508 XC= -23.840389280986 LO= -595.475978082764 NL= 17.363831991928 EW= 208.880521680801 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5287 134 2 3 ---- TOTAL ENERGY FOR 5287 -TH ITER= -78.605340678646 edel = -0.107783D-06 : SOLVER = SUBMAT + RMM3 KI= 30.022294557805 HA= 284.446842118310 XC= -23.840412633673 LO= -595.478456000145 NL= 17.363869598255 EW= 208.880521680801 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 5287) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04300 26.88 8 1 2 11 betar_dot_Psi 0.03000 18.75 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 17.50 36 3 4 8 m_XC_cal_potential 0.02400 15.00 2 4 5 16 evolve_WFs_in_subspace 0.01200 7.50 2 5 6 22 m_CD_softpart 0.00700 4.38 1 6 7 12 energy_eigen_values 0.00600 3.75 2 7 8 10 modified_gram_schmidt 0.00200 1.25 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 5287 )-th iteration 0.16000 / 1146.924 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5288 134 2 4 ---- TOTAL ENERGY FOR 5288 -TH ITER= -78.605340763531 edel = -0.848847D-07 : SOLVER = SUBMAT + RMM3 KI= 30.022337703472 HA= 284.449578825236 XC= -23.840428113470 LO= -595.481240116122 NL= 17.363889256552 EW= 208.880521680801 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5289 134 2 5 ---- TOTAL ENERGY FOR 5289 -TH ITER= -78.605340813700 edel = -0.501686D-07 : SOLVER = SUBMAT + RMM3 KI= 30.022412213987 HA= 284.454960574418 XC= -23.840456495393 LO= -595.486715507400 NL= 17.363936719887 EW= 208.880521680801 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5290 134 2 6 ---- TOTAL ENERGY FOR 5290 -TH ITER= -78.605340823185 edel = -0.948529D-08 : SOLVER = SUBMAT + RMM3 KI= 30.022407954034 HA= 284.454929571468 XC= -23.840453851150 LO= -595.486683621820 NL= 17.363937443482 EW= 208.880521680801 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5291 134 2 7 ---- TOTAL ENERGY FOR 5291 -TH ITER= -78.605340816367 edel = 0.681833D-08 : SOLVER = SUBMAT + RMM3 KI= 30.022409515796 HA= 284.455052837241 XC= -23.840453959463 LO= -595.486813811086 NL= 17.363942920344 EW= 208.880521680801 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5292 134 2 8 ---- TOTAL ENERGY FOR 5292 -TH ITER= -78.605340823568 edel = -0.720173D-08 : SOLVER = SUBMAT + RMM3 KI= 30.022410512810 HA= 284.455127837937 XC= -23.840454183804 LO= -595.486889833696 NL= 17.363943162383 EW= 208.880521680801 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5293 134 2 9 ---- TOTAL ENERGY FOR 5293 -TH ITER= -78.605340823655 edel = -0.870699D-10 : SOLVER = SUBMAT + RMM3 KI= 30.022411754627 HA= 284.455073666496 XC= -23.840454491667 LO= -595.486838039227 NL= 17.363944605314 EW= 208.880521680801 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.8707D-10 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.962177074517D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 5293 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 2 8.412737 5.417131 10.614068 0.000142 0.000000 0.000952 0.000962 !forc 2 12 5.750674 1.805710 35.214190 -0.000142 0.000000 -0.000952 0.000962 !forc 3 4 10.469306 1.805710 9.119749 -0.000038 0.000000 0.000764 0.000765 !forc 4 14 3.694104 5.417131 36.708509 0.000038 0.000000 -0.000764 0.000765 !forc 5 1 4.295884 5.417131 12.029279 0.000075 0.000000 0.000754 0.000757 !forc 6 11 9.867526 1.805710 33.798979 -0.000075 0.000000 -0.000754 0.000757 !forc 7 13 10.354375 5.417131 36.529657 0.000021 0.000000 -0.000671 0.000671 !forc 8 3 3.809035 1.805710 9.298600 -0.000021 0.000000 0.000671 0.000671 !forc 9 5 0.064690 1.805710 6.844245 -0.000102 0.000000 0.000557 0.000566 !forc 10 15 -0.138823 5.417131 39.006266 0.000102 0.000000 -0.000557 0.000566 STRESS TENSOR KI 0.0042206506 0.0000000000 0.0000094525 0.0000000000 0.0042247857 -0.0000000000 0.0000094525 -0.0000000000 0.0042892807 STRESS TENSOR G1 -0.0004189698 -0.0000000000 -0.0000044615 -0.0000000000 -0.0004172525 0.0000000000 -0.0000044615 0.0000000000 -0.0004291821 STRESS TENSOR G2 0.0002968413 0.0000000000 0.0000029593 0.0000000000 0.0002967309 -0.0000000000 0.0000029593 -0.0000000000 0.0003030232 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014269121 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014269121 0.0000000000 -0.0000000000 0.0000000000 -0.0014269121 STRESS TENSOR XC -0.0015490406 -0.0000000000 -0.0000015022 -0.0000000000 -0.0015474337 0.0000000000 -0.0000015022 0.0000000000 -0.0015530711 STRESS TENSOR LO -0.1218985436 -0.0000000000 0.0010695317 -0.0000000000 -0.1237926075 0.0000000000 0.0010695317 0.0000000000 0.1174984392 STRESS TENSOR HA 0.0588282882 0.0000000000 -0.0003550868 0.0000000000 0.0596211385 -0.0000000000 -0.0003550868 -0.0000000000 -0.0581201500 STRESS TENSOR NL 0.0051656299 0.0000000000 -0.0000515636 0.0000000000 0.0051678041 -0.0000000000 -0.0000515636 -0.0000000000 0.0051340796 STRESS TENSOR EW 0.0552335945 0.0000000000 -0.0006702767 0.0000000000 0.0563177718 -0.0000000000 -0.0006702767 -0.0000000000 -0.0672505560 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000005792 -0.0000000000 0.0000005549 -0.0000000000 -0.0000085411 0.0000000000 0.0000005549 0.0000000000 -0.0000019776 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000005792 -0.0000000000 0.0000005549 -0.0000000000 -0.0000085411 0.0000000000 0.0000005549 0.0000000000 -0.0000019776 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.29588433 5.41713137 12.02927854 0.3030962 0.7500000 0.2625058 !ion 2 8.41273659 5.41713137 10.61406760 0.5920908 0.7500000 0.2317803 !ion 3 3.80903530 1.80571046 9.29860026 0.2685912 0.2500000 0.2029329 !ion 4 10.46930615 1.80571046 9.11974859 0.7363684 0.2500000 0.1992592 !ion 5 0.06468970 1.80571046 6.84424538 0.0053209 0.2500000 0.1492756 !ion 6 6.98723019 1.80571046 6.17164267 0.4914630 0.2500000 0.1348421 !ion 7 0.00315432 5.41713137 4.20274558 0.0006988 0.7500000 0.0916623 !ion 8 7.13125194 5.41713137 3.60416636 0.5012871 0.7500000 0.0788502 !ion 9 3.37201776 5.41713137 1.28707817 0.2369866 0.7500000 0.0281862 !ion 10 10.87856853 5.41713137 1.27805538 0.7642233 0.7500000 0.0282453 !ion 11 9.86752599 1.80571046 33.79897882 0.6969038 0.2500000 0.7374942 !ion 12 5.75067373 1.80571046 35.21418975 0.4079092 0.2500000 0.7682197 !ion 13 10.35437502 5.41713137 36.52965710 0.7314088 0.7500000 0.7970671 !ion 14 3.69410416 5.41713137 36.70850876 0.2636316 0.7500000 0.8007408 !ion 15 -0.13882337 5.41713137 39.00626636 -0.0053209 0.7500000 0.8507244 !ion 16 7.17618013 5.41713137 39.65661469 0.5085370 0.7500000 0.8651579 !ion 17 -0.07728799 1.80571046 41.64776615 -0.0006988 0.2500000 0.9083377 !ion 18 7.03215838 1.80571046 42.22409100 0.4987129 0.2500000 0.9211498 !ion 19 10.79139256 1.80571046 44.54117918 0.7630134 0.2500000 0.9718138 !ion 20 3.28484179 1.80571046 44.55020197 0.2357767 0.2500000 0.9717547 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05564307 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.005816 0.016622 0.023711 0.070898 0.082350 0.098789 ik = 2 0.029659 0.042566 0.049118 0.098014 0.099253 0.129312 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.04000 8 2 3 11 betar_dot_Psi 0.03500 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02500 36 4 5 26 m_Force_term_drv_of_flmt 0.01700 1 5 6 16 evolve_WFs_in_subspace 0.01300 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00400 2 8 9 23 m_CD_hardpart 0.00100 1 9 10 10 modified_gram_schmidt 0.00100 2 10 11 28 m_Force_term_Elocal_and_Epc 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303096 0.750000 0.262506 4.2959 5.4171 12.0293 1 1 1 !** 2 0.592091 0.750000 0.231780 8.4127 5.4171 10.6141 1 1 1 !** 3 0.268591 0.250000 0.202933 3.8090 1.8057 9.2986 1 1 1 !** 4 0.736368 0.250000 0.199259 10.4693 1.8057 9.1197 1 1 1 !** 5 0.005321 0.250000 0.149276 0.0647 1.8057 6.8442 1 1 1 !** 6 0.491463 0.250000 0.134842 6.9872 1.8057 6.1716 1 1 1 !** 7 0.000699 0.750000 0.091662 0.0032 5.4171 4.2027 1 1 1 !** 8 0.501287 0.750000 0.078850 7.1313 5.4171 3.6042 1 1 1 !** 9 0.236987 0.750000 0.028186 3.3720 5.4171 1.2871 1 1 1 !** 10 0.764223 0.750000 0.028245 10.8786 5.4171 1.2781 1 1 1 !** 11 0.696904 0.250000 0.737494 9.8675 1.8057 33.7990 1 1 1 !** 12 0.407909 0.250000 0.768220 5.7507 1.8057 35.2142 1 1 1 !** 13 0.731409 0.750000 0.797067 10.3544 5.4171 36.5297 1 1 1 !** 14 0.263632 0.750000 0.800741 3.6941 5.4171 36.7085 1 1 1 !** 15 -0.005321 0.750000 0.850724 -0.1388 5.4171 39.0063 1 1 1 !** 16 0.508537 0.750000 0.865158 7.1762 5.4171 39.6566 1 1 1 !** 17 -0.000699 0.250000 0.908338 -0.0773 1.8057 41.6478 1 1 1 !** 18 0.498713 0.250000 0.921150 7.0322 1.8057 42.2241 1 1 1 !** 19 0.763013 0.250000 0.971814 10.7914 1.8057 44.5412 1 1 1 !** 20 0.235777 0.250000 0.971755 3.2848 1.8057 44.5502 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2375439914 -0.0000000000 -0.0222543768 b_vector 0.0000000000 7.2228418324 -0.0000000000 c_vector -0.0741336723 0.0000000000 45.8505117352 -- stress tensor obtained from iteration_unit_cell 134 -- 0.0000005792 -0.0000000000 0.0000005549 -0.0000000000 -0.0000085411 0.0000000000 0.0000005549 0.0000000000 -0.0000019776 -- current cps and pos -- 4.2958843279 5.4171313743 12.0292785427 0.3030961553 0.7500000000 0.2625057672 8.4127365931 5.4171313743 10.6140676050 0.5920908354 0.7500000000 0.2317802750 3.8090352960 1.8057104581 9.2986002562 0.2685912303 0.2500000000 0.2029329060 10.4693061542 1.8057104581 9.1197485938 0.7363684338 0.2500000000 0.1992591940 0.0646896963 1.8057104581 6.8442453753 0.0053208648 0.2500000000 0.1492756248 6.9872301885 1.8057104581 6.1716426711 0.4914630314 0.2500000000 0.1348421128 0.0031543166 5.4171313743 4.2027455831 0.0006988267 0.7500000000 0.0916622514 7.1312519423 5.4171313743 3.6041663553 0.5012871182 0.7500000000 0.0788502036 3.3720177584 5.4171313743 1.2870781744 0.2369866114 0.7500000000 0.0281862102 10.8785685328 5.4171313743 1.2780553843 0.7642232726 0.7500000000 0.0282453270 9.8675259912 1.8057104581 33.7989788158 0.6969038447 0.2500000000 0.7374942328 5.7506737260 1.8057104581 35.2141897535 0.4079091646 0.2500000000 0.7682197250 10.3543750231 5.4171313743 36.5296571023 0.7314087697 0.7500000000 0.7970670940 3.6941041650 5.4171313743 36.7085087647 0.2636315662 0.7500000000 0.8007408060 -0.1388233686 5.4171313743 39.0062663600 -0.0053208648 0.7500000000 0.8507243752 7.1761801306 5.4171313743 39.6566146873 0.5085369686 0.7500000000 0.8651578872 -0.0772879890 1.8057104581 41.6477661521 -0.0006988267 0.2500000000 0.9083377486 7.0321583768 1.8057104581 42.2240910031 0.4987128818 0.2500000000 0.9211497964 10.7913925607 1.8057104581 44.5411791840 0.7630133886 0.2500000000 0.9718137898 3.2848417863 1.8057104581 44.5502019742 0.2357767274 0.2500000000 0.9717546730 -- max. stress : 0.0000085411 -- -- force acting on the unit cell -- a_vector 0.0000082337 0.0000000000 0.0000079447 b_vector -0.0000000000 -0.0000616909 0.0000000000 c_vector 0.0000254002 -0.0000000000 -0.0000907138 !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0006003829 -0.0000000000 -0.0002972435 b_vector -0.0000000000 0.0006300566 -0.0000000000 c_vector -0.0009578949 -0.0000000000 -0.0078604055 max: 0.0078604055 -- new lattice -- a_vector 14.2369436086 -0.0000000000 -0.0225516203 b_vector 0.0000000000 7.2234718890 -0.0000000000 c_vector -0.0750915673 0.0000000000 45.8426513297 -- new cps and pos -- 4.2954509012 5.4176039167 12.0271250476 0.3030961553 0.7500000000 0.2625057672 8.4121590907 5.4176039167 10.6120697229 0.5920908354 0.7500000000 0.2317802750 3.8086796500 1.8058679722 9.2969252842 0.2685912303 0.2500000000 0.2029329060 10.4686731818 1.8058679722 9.1179634550 0.7363684338 0.2500000000 0.1992591940 0.0645435113 1.8058679722 6.8430704267 0.0053208648 0.2500000000 0.1492756248 6.9868059579 1.8058679722 6.1704366733 0.4914630314 0.2500000000 0.1348421128 0.0030660942 5.4176039167 4.2020248729 0.0006988267 0.7500000000 0.0916622514 7.1308754479 5.4176039167 3.6033975564 0.5012871182 0.7500000000 0.0788502036 3.3718484763 5.4176039167 1.2867861766 0.2369866114 0.7500000000 0.0281862102 10.8780826502 5.4176039167 1.2776062042 0.7642232726 0.7500000000 0.0282453270 9.8664011401 1.8058679722 33.7929746619 0.6969038447 0.2500000000 0.7374942328 5.7496929506 1.8058679722 35.2080299866 0.4079091646 0.2500000000 0.7682197250 10.3531723913 5.4176039167 36.5231744252 0.7314087697 0.7500000000 0.7970670940 3.6931788595 5.4176039167 36.7021362544 0.2636315662 0.7500000000 0.8007408060 -0.1396350786 5.4176039167 38.9995809030 -0.0053208648 0.7500000000 0.8507243752 7.1750460834 5.4176039167 39.6496630362 0.5085369686 0.7500000000 0.8651578872 -0.0781576615 1.8058679722 41.6406264568 -0.0006988267 0.2500000000 0.9083377486 7.0309765935 1.8058679722 42.2167021530 0.4987128818 0.2500000000 0.9211497964 10.7900035651 1.8058679722 44.5333135328 0.7630133886 0.2500000000 0.9718137898 3.2837693911 1.8058679722 44.5424935053 0.2357767274 0.2500000000 0.9717546730 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4413 0.0000 0.0002 14.2369 0.0000 -0.0751 0.0000 0.8698 0.0000 -0.0000 7.2235 0.0000 0.0007 -0.0000 0.1371 -0.0226 -0.0000 45.8427 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.23696 a2= 7.22347 a3= 45.84271 a.u. a = 90.00000 b = 90.18461 g = 90.00000 deg. axis angle 19.13467 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4413 0.0000 0.0002 14.2369 0.0000 -0.0751 0.0000 0.8698 0.0000 -0.0000 7.2235 0.0000 0.0007 -0.0000 0.1371 -0.0226 -0.0000 45.8427 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.295450901 5.417603917 12.027125048 0.000000000 2 8.412159091 5.417603917 10.612069723 0.000000000 3 3.808679650 1.805867972 9.296925284 0.000000000 4 10.468673182 1.805867972 9.117963455 0.000000000 5 0.064543511 1.805867972 6.843070427 0.000000000 6 6.986805958 1.805867972 6.170436673 0.000000000 7 0.003066094 5.417603917 4.202024873 0.000000000 8 7.130875448 5.417603917 3.603397556 0.000000000 9 3.371848476 5.417603917 1.286786177 0.000000000 10 10.878082650 5.417603917 1.277606204 0.000000000 11 9.866401140 1.805867972 33.792974662 0.000000000 12 5.749692951 1.805867972 35.208029987 0.000000000 13 10.353172391 5.417603917 36.523174425 0.000000000 14 3.693178860 5.417603917 36.702136254 0.000000000 15 -0.139635079 5.417603917 38.999580903 0.000000000 16 7.175046083 5.417603917 39.649663036 0.000000000 17 -0.078157662 1.805867972 41.640626457 0.000000000 18 7.030976593 1.805867972 42.216702153 0.000000000 19 10.790003565 1.805867972 44.533313533 0.000000000 20 3.283769391 1.805867972 44.542493505 0.000000000 === Symmetrized internal coordinates === 1 0.303096155 0.750000000 0.262505767 2 0.592090835 0.750000000 0.231780275 3 0.268591230 0.250000000 0.202932906 4 0.736368434 0.250000000 0.199259194 5 0.005320865 0.250000000 0.149275625 6 0.491463031 0.250000000 0.134842113 7 0.000698827 0.750000000 0.091662251 8 0.501287118 0.750000000 0.078850204 9 0.236986611 0.750000000 0.028186210 10 0.764223273 0.750000000 0.028245327 11 0.696903845 0.250000000 0.737494233 12 0.407909165 0.250000000 0.768219725 13 0.731408770 0.750000000 0.797067094 14 0.263631566 0.750000000 0.800740806 15 -0.005320865 0.750000000 0.850724375 16 0.508536969 0.750000000 0.865157887 17 -0.000698827 0.250000000 0.908337749 18 0.498712882 0.250000000 0.921149796 19 0.763013389 0.250000000 0.971813790 20 0.235776727 0.250000000 0.971754673 === Lattice parameters === a ,b ,c = 14.23696147 7.22347189 45.84271283 Bohr alpha,beta,gamma = 90.00000000 90.18460969 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 -0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 3.6117 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 3.6117 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 -0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 59 KNXP,KNYP,KNZP = 19 10 59 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 59 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5107 40717 40717 !pwBS kgp_reduced = 40717 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40717 !kgp = 40717 !kgp_reduced = 40717 !|| ista_kngp, iend_kngp = 1, 2036, mp_kngp = 2036, kngp = 40717 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 793 n_rGpv = 19 10 59 mmdim = 38 20 118 !pwBS: g_list size = 38 20 118 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 141013376 131728384 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 97166976 97058944 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3262 0.0683 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1087 0.0683 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5131 5131 6341 !# JJT(=sum(iba)) = 10202 MEAN GRV = 3.99982893 !# pwbs kg_gamma = 0 ! iba( 1) = 5071, nbase( 5071, 1) = 6341 ! iba( 2) = 5131, nbase( 5131, 2) = 5739 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2036, mp_kgpm = 2036, kgpm = 40717 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5071 <> !|| ik = 2 iba( 2) = 5131 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002025248997 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2025248997D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40717 newldg = 13549 Ewald sum = 0.208813847489D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 16 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.88500 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 11 betar_dot_Psi 0.04000 12 3 4 15 m_ES_Vnonlocal_W 0.04000 8 4 5 13 m_ES_WF_in_Rspace(1) 0.03000 42 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01700 1 7 8 16 evolve_WFs_in_subspace 0.01300 2 8 9 4 m_PP_local_part 0.01300 1 9 10 12 energy_eigen_values 0.00900 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00400 4 12 13 23 m_CD_hardpart 0.00100 1 13 14 14 m_ES_sort_eigen_values 0.00100 1 14 15 28 m_Force_term_Elocal_and_Epc 0.00100 1 15 16 30 m_CD_wd_chgq 0.00100 1 16 <> ---- iteration(total, unitcell, ionic, elelctronic) = 5294 135 1 1 ---- TOTAL ENERGY FOR 5294 -TH ITER= -47.743241701559 edel = 0.308621D+02 : SOLVER = SUBMAT + PKOSUGI KI= 50.989171690699 HA= 210.762210719057 XC= -21.868674902004 LO= -513.795650252883 NL= 17.355853554622 EW= 208.813847488950 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 799, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 5294) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06300 24.14 6 1 2 17 decide_correction_vector 0.05700 21.84 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04000 15.33 54 3 4 20 prepare_Hloc_phi 0.03900 14.94 6 4 5 15 m_ES_Vnonlocal_W 0.03500 13.41 8 5 6 8 m_XC_cal_potential 0.02400 9.20 2 6 7 11 betar_dot_Psi 0.02300 8.81 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.75 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.60 6 9 10 22 m_CD_softpart 0.00700 2.68 1 10 Total cputime of ( 5294 )-th iteration 0.26100 / 1149.246 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5295 135 1 2 ---- TOTAL ENERGY FOR 5295 -TH ITER= -76.058390726086 edel = -0.283151D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.685512616817 HA= 304.834792161947 XC= -24.267517695882 LO= -618.936796087099 NL= 20.811770789180 EW= 208.813847488950 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 46, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5296 135 1 3 ---- TOTAL ENERGY FOR 5296 -TH ITER= -77.765115055052 edel = -0.170672D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.630931494279 HA= 301.993182330353 XC= -24.381538766873 LO= -615.512355687447 NL= 19.690818085685 EW= 208.813847488950 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5297 135 1 4 ---- TOTAL ENERGY FOR 5297 -TH ITER= -78.162188487781 edel = -0.397073D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.195637974292 HA= 299.355533517798 XC= -24.270775866733 LO= -612.171832652995 NL= 18.915401050908 EW= 208.813847488950 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5298 135 1 5 ---- TOTAL ENERGY FOR 5298 -TH ITER= -78.437358081900 edel = -0.275170D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.295850410362 HA= 294.580920066438 XC= -23.948115734088 LO= -605.804607650937 NL= 17.624747337375 EW= 208.813847488950 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5299 135 1 6 ---- TOTAL ENERGY FOR 5299 -TH ITER= -78.462771056962 edel = -0.254130D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.314712131350 HA= 294.061422172971 XC= -23.951614173633 LO= -605.301228461821 NL= 17.600089785222 EW= 208.813847488950 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5300 135 1 7 ---- TOTAL ENERGY FOR 5300 -TH ITER= -78.522090354683 edel = -0.593193D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.280778147511 HA= 291.847159873454 XC= -23.940212691749 LO= -603.002932107653 NL= 17.479268934805 EW= 208.813847488950 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5301 135 1 8 ---- TOTAL ENERGY FOR 5301 -TH ITER= -78.536926963788 edel = -0.148366D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.246521761163 HA= 291.174030148224 XC= -23.927368205933 LO= -602.290953264654 NL= 17.446995108463 EW= 208.813847488950 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5302 135 1 9 ---- TOTAL ENERGY FOR 5302 -TH ITER= -78.573498618161 edel = -0.365717D-01 : SOLVER = SUBMAT + RMM3 KI= 30.168178206444 HA= 288.948646702193 XC= -23.896791597683 LO= -600.030240642474 NL= 17.422861224408 EW= 208.813847488950 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1077, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 5302) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03500 21.88 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02600 16.25 36 2 3 11 betar_dot_Psi 0.02400 15.00 10 3 4 8 m_XC_cal_potential 0.02300 14.37 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.38 2 5 6 10 modified_gram_schmidt 0.01300 8.12 2 6 7 22 m_CD_softpart 0.00700 4.38 1 7 8 12 energy_eigen_values 0.00500 3.12 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 5302 )-th iteration 0.16000 / 1151.236 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5303 135 1 10 ---- TOTAL ENERGY FOR 5303 -TH ITER= -78.587870038260 edel = -0.143714D-01 : SOLVER = SUBMAT + RMM3 KI= 30.117203070019 HA= 287.511160737659 XC= -23.878262235376 LO= -598.549459898713 NL= 17.397640799201 EW= 208.813847488950 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 841, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5304 135 1 11 ---- TOTAL ENERGY FOR 5304 -TH ITER= -78.595320570948 edel = -0.745053D-02 : SOLVER = SUBMAT + RMM3 KI= 30.108041850610 HA= 286.919726565544 XC= -23.874756135382 LO= -597.952454473399 NL= 17.390274132731 EW= 208.813847488950 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3673, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5305 135 1 12 ---- TOTAL ENERGY FOR 5305 -TH ITER= -78.599513415281 edel = -0.419284D-02 : SOLVER = SUBMAT + RMM3 KI= 30.093806163978 HA= 285.555282086724 XC= -23.868668543449 LO= -596.585389289886 NL= 17.391608678402 EW= 208.813847488950 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4155, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5306 135 1 13 ---- TOTAL ENERGY FOR 5306 -TH ITER= -78.604061115201 edel = -0.454770D-02 : SOLVER = SUBMAT + RMM3 KI= 30.059933510776 HA= 284.677622144476 XC= -23.854277516435 LO= -595.689074145759 NL= 17.387887402792 EW= 208.813847488950 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3976, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5307 135 1 14 ---- TOTAL ENERGY FOR 5307 -TH ITER= -78.603782166907 edel = 0.278948D-03 : SOLVER = SUBMAT + RMM3 KI= 30.041595553314 HA= 284.434484973543 XC= -23.846324517394 LO= -595.426298874572 NL= 17.378913209252 EW= 208.813847488950 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2369, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5308 135 1 15 ---- TOTAL ENERGY FOR 5308 -TH ITER= -78.604869652196 edel = -0.108749D-02 : SOLVER = SUBMAT + RMM3 KI= 30.043141756332 HA= 284.837878906238 XC= -23.848159284425 LO= -595.823400833862 NL= 17.371822314572 EW= 208.813847488950 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2143, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5309 135 1 16 ---- TOTAL ENERGY FOR 5309 -TH ITER= -78.604994284053 edel = -0.124632D-03 : SOLVER = SUBMAT + RMM3 KI= 30.034805910318 HA= 284.778764720286 XC= -23.845070712541 LO= -595.754073292792 NL= 17.366731601726 EW= 208.813847488950 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 140, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5310 135 1 17 ---- TOTAL ENERGY FOR 5310 -TH ITER= -78.605178914284 edel = -0.184630D-03 : SOLVER = SUBMAT + RMM3 KI= 30.031618346523 HA= 284.681999726578 XC= -23.844294574845 LO= -595.654474287002 NL= 17.366124385513 EW= 208.813847488950 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5311 135 1 18 ---- TOTAL ENERGY FOR 5311 -TH ITER= -78.605282888539 edel = -0.103974D-03 : SOLVER = SUBMAT + RMM3 KI= 30.026100924200 HA= 284.507638580712 XC= -23.842146576894 LO= -595.473882354294 NL= 17.363159048787 EW= 208.813847488950 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5312 135 1 19 ---- TOTAL ENERGY FOR 5312 -TH ITER= -78.605329589208 edel = -0.467007D-04 : SOLVER = SUBMAT + RMM3 KI= 30.024820231057 HA= 284.455032288896 XC= -23.841477595441 LO= -595.421791555334 NL= 17.364239552665 EW= 208.813847488950 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5313 135 1 20 ---- TOTAL ENERGY FOR 5313 -TH ITER= -78.605333930035 edel = -0.434083D-05 : SOLVER = SUBMAT + RMM3 KI= 30.022176037242 HA= 284.348815110338 XC= -23.840352548286 LO= -595.312993251627 NL= 17.363173233350 EW= 208.813847488950 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5314 135 1 21 ---- TOTAL ENERGY FOR 5314 -TH ITER= -78.605342280315 edel = -0.835028D-05 : SOLVER = SUBMAT + RMM3 KI= 30.023692969995 HA= 284.372425427330 XC= -23.840997869365 LO= -595.338492583290 NL= 17.364182286066 EW= 208.813847488950 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5315 135 1 22 ---- TOTAL ENERGY FOR 5315 -TH ITER= -78.605344120915 edel = -0.184060D-05 : SOLVER = SUBMAT + RMM3 KI= 30.024094886893 HA= 284.377443584545 XC= -23.841119975194 LO= -595.343942048246 NL= 17.364331942138 EW= 208.813847488950 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5316 135 1 23 ---- TOTAL ENERGY FOR 5316 -TH ITER= -78.605344725569 edel = -0.604654D-06 : SOLVER = SUBMAT + RMM3 KI= 30.023952633768 HA= 284.380325480202 XC= -23.841066983070 LO= -595.346583737922 NL= 17.364180392503 EW= 208.813847488950 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5317 135 1 24 ---- TOTAL ENERGY FOR 5317 -TH ITER= -78.605345128146 edel = -0.402577D-06 : SOLVER = SUBMAT + RMM3 KI= 30.023928427538 HA= 284.388648879171 XC= -23.841061449362 LO= -595.354908282473 NL= 17.364199808030 EW= 208.813847488950 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5318 135 1 25 ---- TOTAL ENERGY FOR 5318 -TH ITER= -78.605345243794 edel = -0.115647D-06 : SOLVER = SUBMAT + RMM3 KI= 30.023946801285 HA= 284.388721605189 XC= -23.841065867528 LO= -595.355030485607 NL= 17.364235213918 EW= 208.813847488950 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5319 135 1 26 ---- TOTAL ENERGY FOR 5319 -TH ITER= -78.605345295095 edel = -0.513012D-07 : SOLVER = SUBMAT + RMM3 KI= 30.023908378741 HA= 284.392523403283 XC= -23.841047047023 LO= -595.358747452395 NL= 17.364169933349 EW= 208.813847488950 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5320 135 1 27 ---- TOTAL ENERGY FOR 5320 -TH ITER= -78.605345324945 edel = -0.298500D-07 : SOLVER = SUBMAT + RMM3 KI= 30.023884876356 HA= 284.391659666266 XC= -23.841037943121 LO= -595.357858033370 NL= 17.364158619975 EW= 208.813847488950 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5321 135 1 28 ---- TOTAL ENERGY FOR 5321 -TH ITER= -78.605345352354 edel = -0.274093D-07 : SOLVER = SUBMAT + RMM3 KI= 30.023865681650 HA= 284.390136991955 XC= -23.841030426653 LO= -595.356317710604 NL= 17.364152622348 EW= 208.813847488950 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5322 135 1 29 ---- TOTAL ENERGY FOR 5322 -TH ITER= -78.605345366833 edel = -0.144793D-07 : SOLVER = SUBMAT + RMM3 KI= 30.023856328472 HA= 284.390171497912 XC= -23.841026137213 LO= -595.356347539853 NL= 17.364152994899 EW= 208.813847488950 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5323 135 1 30 ---- TOTAL ENERGY FOR 5323 -TH ITER= -78.605345372718 edel = -0.588506D-08 : SOLVER = SUBMAT + RMM3 KI= 30.023851917254 HA= 284.389872264471 XC= -23.841024021688 LO= -595.356048380766 NL= 17.364155359060 EW= 208.813847488950 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5324 135 1 31 ---- TOTAL ENERGY FOR 5324 -TH ITER= -78.605345375574 edel = -0.285571D-08 : SOLVER = SUBMAT + RMM3 KI= 30.023855239034 HA= 284.389526432661 XC= -23.841025205623 LO= -595.355704570446 NL= 17.364155239851 EW= 208.813847488950 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5325 135 1 32 ---- TOTAL ENERGY FOR 5325 -TH ITER= -78.605345377367 edel = -0.179254D-08 : SOLVER = SUBMAT + RMM3 KI= 30.023849615056 HA= 284.389653808389 XC= -23.841023063742 LO= -595.355823338762 NL= 17.364150112743 EW= 208.813847488950 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1793D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.980719386723D-03 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 5325 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 2 8.412159 5.417604 10.612070 0.000164 0.000000 0.000967 0.000981 !forc 2 12 5.749693 1.805868 35.208030 -0.000164 0.000000 -0.000967 0.000981 !forc 3 4 10.468673 1.805868 9.117963 -0.000037 0.000000 0.000809 0.000810 !forc 4 14 3.693179 5.417604 36.702136 0.000037 0.000000 -0.000809 0.000810 !forc 5 1 4.295451 5.417604 12.027125 0.000075 0.000000 0.000773 0.000777 !forc 6 11 9.866401 1.805868 33.792975 -0.000075 0.000000 -0.000773 0.000777 !forc 7 13 10.353172 5.417604 36.523174 0.000025 0.000000 -0.000704 0.000704 !forc 8 3 3.808680 1.805868 9.296925 -0.000025 0.000000 0.000704 0.000704 !forc 9 5 0.064544 1.805868 6.843070 -0.000113 0.000000 0.000543 0.000554 !forc 10 15 -0.139635 5.417604 38.999581 0.000113 0.000000 -0.000543 0.000554 STRESS TENSOR KI 0.0042213965 -0.0000000000 0.0000095043 -0.0000000000 0.0042252812 -0.0000000000 0.0000095043 -0.0000000000 0.0042902599 STRESS TENSOR G1 -0.0004190114 0.0000000000 -0.0000044602 0.0000000000 -0.0004172972 -0.0000000000 -0.0000044602 -0.0000000000 -0.0004292461 STRESS TENSOR G2 0.0002968708 -0.0000000000 0.0000029582 -0.0000000000 0.0002967632 0.0000000000 0.0000029582 0.0000000000 0.0003030682 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014271303 0.0000000000 0.0000000000 0.0000000000 -0.0014271303 -0.0000000000 0.0000000000 -0.0000000000 -0.0014271303 STRESS TENSOR XC -0.0015492710 0.0000000000 -0.0000015019 0.0000000000 -0.0015476643 -0.0000000000 -0.0000015019 -0.0000000000 -0.0015533082 STRESS TENSOR LO -0.1218880293 0.0000000000 0.0010741626 0.0000000000 -0.1237803984 -0.0000000000 0.0010741626 -0.0000000000 0.1174872829 STRESS TENSOR HA 0.0588222267 -0.0000000000 -0.0003574358 -0.0000000000 0.0596147211 0.0000000000 -0.0003574358 0.0000000000 -0.0581140289 STRESS TENSOR NL 0.0051665706 -0.0000000000 -0.0000515465 -0.0000000000 0.0051685813 -0.0000000000 -0.0000515465 -0.0000000000 0.0051347424 STRESS TENSOR EW 0.0552279916 -0.0000000000 -0.0006725608 -0.0000000000 0.0563108250 0.0000000000 -0.0006725608 0.0000000000 -0.0672465461 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000008851 0.0000000000 0.0000006218 0.0000000000 -0.0000086540 0.0000000000 0.0000006218 0.0000000000 -0.0000015982 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000008851 0.0000000000 0.0000006218 0.0000000000 -0.0000086540 0.0000000000 0.0000006218 0.0000000000 -0.0000015982 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.29545090 5.41760392 12.02712505 0.3030962 0.7500000 0.2625058 !ion 2 8.41215909 5.41760392 10.61206972 0.5920908 0.7500000 0.2317803 !ion 3 3.80867965 1.80586797 9.29692528 0.2685912 0.2500000 0.2029329 !ion 4 10.46867318 1.80586797 9.11796345 0.7363684 0.2500000 0.1992592 !ion 5 0.06454351 1.80586797 6.84307043 0.0053209 0.2500000 0.1492756 !ion 6 6.98680596 1.80586797 6.17043667 0.4914630 0.2500000 0.1348421 !ion 7 0.00306609 5.41760392 4.20202487 0.0006988 0.7500000 0.0916623 !ion 8 7.13087545 5.41760392 3.60339756 0.5012871 0.7500000 0.0788502 !ion 9 3.37184848 5.41760392 1.28678618 0.2369866 0.7500000 0.0281862 !ion 10 10.87808265 5.41760392 1.27760620 0.7642233 0.7500000 0.0282453 !ion 11 9.86640114 1.80586797 33.79297466 0.6969038 0.2500000 0.7374942 !ion 12 5.74969295 1.80586797 35.20802999 0.4079092 0.2500000 0.7682197 !ion 13 10.35317239 5.41760392 36.52317443 0.7314088 0.7500000 0.7970671 !ion 14 3.69317886 5.41760392 36.70213625 0.2636316 0.7500000 0.8007408 !ion 15 -0.13963508 5.41760392 38.99958090 -0.0053209 0.7500000 0.8507244 !ion 16 7.17504608 5.41760392 39.64966304 0.5085370 0.7500000 0.8651579 !ion 17 -0.07815766 1.80586797 41.64062646 -0.0006988 0.2500000 0.9083377 !ion 18 7.03097659 1.80586797 42.21670215 0.4987129 0.2500000 0.9211498 !ion 19 10.79000357 1.80586797 44.53331353 0.7630134 0.2500000 0.9718138 !ion 20 3.28376939 1.80586797 44.54249351 0.2357767 0.2500000 0.9717547 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05883265 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.005842 0.016657 0.023753 0.070933 0.082396 0.098830 ik = 2 0.029693 0.042608 0.049158 0.098036 0.099268 0.129377 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 13 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.03400 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 36 3 4 11 betar_dot_Psi 0.02500 10 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01500 2 6 7 10 modified_gram_schmidt 0.01300 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00400 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 23 m_CD_hardpart 0.00100 1 11 12 28 m_Force_term_Elocal_and_Epc 0.00100 1 12 13 30 m_CD_wd_chgq 0.00100 1 13 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303096 0.750000 0.262506 4.2955 5.4176 12.0271 1 1 1 !** 2 0.592091 0.750000 0.231780 8.4122 5.4176 10.6121 1 1 1 !** 3 0.268591 0.250000 0.202933 3.8087 1.8059 9.2969 1 1 1 !** 4 0.736368 0.250000 0.199259 10.4687 1.8059 9.1180 1 1 1 !** 5 0.005321 0.250000 0.149276 0.0645 1.8059 6.8431 1 1 1 !** 6 0.491463 0.250000 0.134842 6.9868 1.8059 6.1704 1 1 1 !** 7 0.000699 0.750000 0.091662 0.0031 5.4176 4.2020 1 1 1 !** 8 0.501287 0.750000 0.078850 7.1309 5.4176 3.6034 1 1 1 !** 9 0.236987 0.750000 0.028186 3.3718 5.4176 1.2868 1 1 1 !** 10 0.764223 0.750000 0.028245 10.8781 5.4176 1.2776 1 1 1 !** 11 0.696904 0.250000 0.737494 9.8664 1.8059 33.7930 1 1 1 !** 12 0.407909 0.250000 0.768220 5.7497 1.8059 35.2080 1 1 1 !** 13 0.731409 0.750000 0.797067 10.3532 5.4176 36.5232 1 1 1 !** 14 0.263632 0.750000 0.800741 3.6932 5.4176 36.7021 1 1 1 !** 15 -0.005321 0.750000 0.850724 -0.1396 5.4176 38.9996 1 1 1 !** 16 0.508537 0.750000 0.865158 7.1750 5.4176 39.6497 1 1 1 !** 17 -0.000699 0.250000 0.908338 -0.0782 1.8059 41.6406 1 1 1 !** 18 0.498713 0.250000 0.921150 7.0310 1.8059 42.2167 1 1 1 !** 19 0.763013 0.250000 0.971814 10.7900 1.8059 44.5333 1 1 1 !** 20 0.235777 0.250000 0.971755 3.2838 1.8059 44.5425 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2369436086 -0.0000000000 -0.0225516203 b_vector 0.0000000000 7.2234718890 -0.0000000000 c_vector -0.0750915673 0.0000000000 45.8426513297 -- stress tensor obtained from iteration_unit_cell 135 -- 0.0000008851 0.0000000000 0.0000006218 0.0000000000 -0.0000086540 0.0000000000 0.0000006218 0.0000000000 -0.0000015982 -- current cps and pos -- 4.2954509012 5.4176039167 12.0271250476 0.3030961553 0.7500000000 0.2625057672 8.4121590907 5.4176039167 10.6120697229 0.5920908354 0.7500000000 0.2317802750 3.8086796500 1.8058679722 9.2969252842 0.2685912303 0.2500000000 0.2029329060 10.4686731818 1.8058679722 9.1179634550 0.7363684338 0.2500000000 0.1992591940 0.0645435113 1.8058679722 6.8430704267 0.0053208648 0.2500000000 0.1492756248 6.9868059579 1.8058679722 6.1704366733 0.4914630314 0.2500000000 0.1348421128 0.0030660942 5.4176039167 4.2020248729 0.0006988267 0.7500000000 0.0916622514 7.1308754479 5.4176039167 3.6033975564 0.5012871182 0.7500000000 0.0788502036 3.3718484763 5.4176039167 1.2867861766 0.2369866114 0.7500000000 0.0281862102 10.8780826502 5.4176039167 1.2776062042 0.7642232726 0.7500000000 0.0282453270 9.8664011401 1.8058679722 33.7929746619 0.6969038447 0.2500000000 0.7374942328 5.7496929506 1.8058679722 35.2080299866 0.4079091646 0.2500000000 0.7682197250 10.3531723913 5.4176039167 36.5231744252 0.7314087697 0.7500000000 0.7970670940 3.6931788595 5.4176039167 36.7021362544 0.2636315662 0.7500000000 0.8007408060 -0.1396350786 5.4176039167 38.9995809030 -0.0053208648 0.7500000000 0.8507243752 7.1750460834 5.4176039167 39.6496630362 0.5085369686 0.7500000000 0.8651578872 -0.0781576615 1.8058679722 41.6406264568 -0.0006988267 0.2500000000 0.9083377486 7.0309765935 1.8058679722 42.2167021530 0.4987128818 0.2500000000 0.9211497964 10.7900035651 1.8058679722 44.5333135328 0.7630133886 0.2500000000 0.9718137898 3.2837693911 1.8058679722 44.5424935053 0.2357767274 0.2500000000 0.9717546730 -- max. stress : 0.0000086540 -- -- force acting on the unit cell -- a_vector 0.0000125865 0.0000000000 0.0000088888 b_vector -0.0000000000 -0.0000625121 0.0000000000 c_vector 0.0000284393 -0.0000000000 -0.0000733107 !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0004506978 -0.0000000000 -0.0002209616 b_vector -0.0000000000 0.0004203738 -0.0000000000 c_vector -0.0007123000 -0.0000000000 -0.0061910802 max: 0.0061910802 -- new lattice -- a_vector 14.2364929108 -0.0000000000 -0.0227725819 b_vector 0.0000000000 7.2238922628 -0.0000000000 c_vector -0.0758038673 0.0000000000 45.8364602496 -- new cps and pos -- 4.2951273136 5.4179191971 12.0254328807 0.3030961553 0.7500000000 0.2625057672 8.4117271396 5.4179191971 10.6105039233 0.5920908354 0.7500000000 0.2317802750 3.8084140474 1.8059730657 9.2956095620 0.2685912303 0.2500000000 0.2029329060 10.4681993698 1.8059730657 9.1165671162 0.7363684338 0.2500000000 0.1992591940 0.0644347842 1.8059730657 6.8421450737 0.0053208648 0.2500000000 0.1492756248 6.9864884085 1.8059730657 6.1694932605 0.4914630314 0.2500000000 0.1348421128 0.0030004883 5.4179191971 4.2014572302 0.0006988267 0.7500000000 0.0916622514 7.1305933539 5.4179191971 3.6027986233 0.5012871182 0.7500000000 0.0788502036 3.3717215899 5.4179191971 1.2865593086 0.2369866114 0.7500000000 0.0281862102 10.8777180973 5.4179191971 1.2772624711 0.7642232726 0.7500000000 0.0282453270 9.8655617299 1.8059730657 33.7882547870 0.6969038447 0.2500000000 0.7374942328 5.7489619039 1.8059730657 35.2031837444 0.4079091646 0.2500000000 0.7682197250 10.3522749961 5.4179191971 36.5180781057 0.7314087697 0.7500000000 0.7970670940 3.6924896737 5.4179191971 36.6971205515 0.2636315662 0.7500000000 0.8007408060 -0.1402386515 5.4179191971 38.9943151759 -0.0053208648 0.7500000000 0.8507243752 7.1742006350 5.4179191971 39.6441944072 0.5085369686 0.7500000000 0.8651578872 -0.0788043555 1.8059730657 41.6350030194 -0.0006988267 0.2500000000 0.9083377486 7.0300956896 1.8059730657 42.2108890444 0.4987128818 0.2500000000 0.9211497964 10.7889674536 1.8059730657 44.5271283591 0.7630133886 0.2500000000 0.9718137898 3.2829709462 1.8059730657 44.5364251966 0.2357767274 0.2500000000 0.9717546730 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4413 0.0000 0.0002 14.2365 0.0000 -0.0758 0.0000 0.8698 0.0000 -0.0000 7.2239 0.0000 0.0007 -0.0000 0.1371 -0.0228 -0.0000 45.8365 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.23651 a2= 7.22389 a3= 45.83652 a.u. a = 90.00000 b = 90.18640 g = 90.00000 deg. axis angle 19.13621 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4413 0.0000 0.0002 14.2365 0.0000 -0.0758 0.0000 0.8698 0.0000 -0.0000 7.2239 0.0000 0.0007 -0.0000 0.1371 -0.0228 -0.0000 45.8365 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.295127314 5.417919197 12.025432881 0.000000000 2 8.411727140 5.417919197 10.610503923 0.000000000 3 3.808414047 1.805973066 9.295609562 0.000000000 4 10.468199370 1.805973066 9.116567116 0.000000000 5 0.064434784 1.805973066 6.842145074 0.000000000 6 6.986488409 1.805973066 6.169493260 0.000000000 7 0.003000488 5.417919197 4.201457230 0.000000000 8 7.130593354 5.417919197 3.602798623 0.000000000 9 3.371721590 5.417919197 1.286559309 0.000000000 10 10.877718097 5.417919197 1.277262471 0.000000000 11 9.865561730 1.805973066 33.788254787 0.000000000 12 5.748961904 1.805973066 35.203183744 0.000000000 13 10.352274996 5.417919197 36.518078106 0.000000000 14 3.692489674 5.417919197 36.697120551 0.000000000 15 -0.140238651 5.417919197 38.994315176 0.000000000 16 7.174200635 5.417919197 39.644194407 0.000000000 17 -0.078804356 1.805973066 41.635003019 0.000000000 18 7.030095690 1.805973066 42.210889044 0.000000000 19 10.788967454 1.805973066 44.527128359 0.000000000 20 3.282970946 1.805973066 44.536425197 0.000000000 === Symmetrized internal coordinates === 1 0.303096155 0.750000000 0.262505767 2 0.592090835 0.750000000 0.231780275 3 0.268591230 0.250000000 0.202932906 4 0.736368434 0.250000000 0.199259194 5 0.005320865 0.250000000 0.149275625 6 0.491463031 0.250000000 0.134842113 7 0.000698827 0.750000000 0.091662251 8 0.501287118 0.750000000 0.078850204 9 0.236986611 0.750000000 0.028186210 10 0.764223273 0.750000000 0.028245327 11 0.696903845 0.250000000 0.737494233 12 0.407909165 0.250000000 0.768219725 13 0.731408770 0.750000000 0.797067094 14 0.263631566 0.750000000 0.800740806 15 -0.005320865 0.750000000 0.850724375 16 0.508536969 0.750000000 0.865157887 17 -0.000698827 0.250000000 0.908337749 18 0.498712882 0.250000000 0.921149796 19 0.763013389 0.250000000 0.971813790 20 0.235776727 0.250000000 0.971754673 === Lattice parameters === a ,b ,c = 14.23651112 7.22389226 45.83652293 Bohr alpha,beta,gamma = 90.00000000 90.18640488 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 3.6119 0.0000 1.0000 0.0000 0.5000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 3.6119 -0.0000 -1.0000 -0.0000 0.5000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 59 KNXP,KNYP,KNZP = 19 10 59 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 59 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5107 40721 40721 !pwBS kgp_reduced = 40721 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40721 !kgp = 40721 !kgp_reduced = 40721 !|| ista_kngp, iend_kngp = 1, 2037, mp_kngp = 2037, kngp = 40721 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 793 n_rGpv = 19 10 59 mmdim = 38 20 118 !pwBS: g_list size = 38 20 118 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 131728128 145275328 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 145275520 97059072 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3262 0.0684 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1087 0.0684 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5132 5132 6333 !# JJT(=sum(iba)) = 10201 MEAN GRV = 3.99975139 !# pwbs kg_gamma = 0 ! iba( 1) = 5069, nbase( 5069, 1) = 6333 ! iba( 2) = 5132, nbase( 5132, 2) = 5737 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2037, mp_kgpm = 2037, kgpm = 40721 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5069 <> !|| ik = 2 iba( 2) = 5132 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002025468899 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2025468899D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40721 newldg = 13549 Ewald sum = 0.208763725526D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 16 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.88500 1 1 2 8 m_XC_cal_potential 0.08900 4 2 3 15 m_ES_Vnonlocal_W 0.03400 8 3 4 13 m_ES_WF_in_Rspace(1) 0.03100 42 4 5 11 betar_dot_Psi 0.03100 12 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 16 evolve_WFs_in_subspace 0.01500 2 8 9 10 modified_gram_schmidt 0.01500 4 9 10 4 m_PP_local_part 0.01400 1 10 11 12 energy_eigen_values 0.00900 4 11 12 22 m_CD_softpart 0.00700 1 12 13 25 m_CD_mix_pulay 0.00100 1 13 14 23 m_CD_hardpart 0.00100 1 14 15 28 m_Force_term_Elocal_and_Epc 0.00100 1 15 16 30 m_CD_wd_chgq 0.00100 1 16 <> ---- iteration(total, unitcell, ionic, elelctronic) = 5326 136 1 1 ---- TOTAL ENERGY FOR 5326 -TH ITER= -48.183338046747 edel = 0.304220D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.470895032578 HA= 218.466722580291 XC= -21.859747681603 LO= -522.401587688484 NL= 17.376654184215 EW= 208.763725526256 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1323, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 5326) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.22 6 1 2 17 decide_correction_vector 0.05500 21.07 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 16.48 54 3 4 15 m_ES_Vnonlocal_W 0.04200 16.09 8 4 5 20 prepare_Hloc_phi 0.04000 15.33 6 5 6 11 betar_dot_Psi 0.03000 11.49 10 6 7 8 m_XC_cal_potential 0.02400 9.20 2 7 8 16 evolve_WFs_in_subspace 0.01300 4.98 2 8 9 22 m_CD_softpart 0.00800 3.07 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.68 6 10 Total cputime of ( 5326 )-th iteration 0.26100 / 1156.311 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5327 136 1 2 ---- TOTAL ENERGY FOR 5327 -TH ITER= -76.117555754162 edel = -0.279342D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.711668083907 HA= 298.737666228611 XC= -24.199919598090 LO= -612.794349403116 NL= 20.663653408270 EW= 208.763725526256 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 96, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5328 136 1 3 ---- TOTAL ENERGY FOR 5328 -TH ITER= -77.769999654191 edel = -0.165244D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.667879526874 HA= 299.567807796097 XC= -24.366688274401 LO= -613.013350265337 NL= 19.610626036319 EW= 208.763725526256 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5329 136 1 4 ---- TOTAL ENERGY FOR 5329 -TH ITER= -78.179611843682 edel = -0.409612D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.210712653221 HA= 298.376272538101 XC= -24.271097593275 LO= -611.149468963711 NL= 18.890243995726 EW= 208.763725526256 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5330 136 1 5 ---- TOTAL ENERGY FOR 5330 -TH ITER= -78.428228351305 edel = -0.248617D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.306277710247 HA= 294.771845091471 XC= -23.950043622710 LO= -605.951262456824 NL= 17.631229400255 EW= 208.763725526256 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5331 136 1 6 ---- TOTAL ENERGY FOR 5331 -TH ITER= -78.461228666068 edel = -0.330003D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.342266636914 HA= 294.074888877556 XC= -23.961131566136 LO= -605.311895197756 NL= 17.630917057098 EW= 208.763725526256 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5332 136 1 7 ---- TOTAL ENERGY FOR 5332 -TH ITER= -78.520041055457 edel = -0.588124D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.298133958505 HA= 291.885494051730 XC= -23.946123693113 LO= -603.012628891910 NL= 17.491357993074 EW= 208.763725526256 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5333 136 1 8 ---- TOTAL ENERGY FOR 5333 -TH ITER= -78.533190650903 edel = -0.131496D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.267179802321 HA= 291.307149720391 XC= -23.934535371914 LO= -602.399812643161 NL= 17.463102315204 EW= 208.763725526256 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5334 136 1 9 ---- TOTAL ENERGY FOR 5334 -TH ITER= -78.570887281254 edel = -0.376966D-01 : SOLVER = SUBMAT + RMM3 KI= 30.169431213760 HA= 289.058766435233 XC= -23.897115718919 LO= -600.090188871466 NL= 17.424494133883 EW= 208.763725526256 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 981, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 5334) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.47 8 1 2 11 betar_dot_Psi 0.02900 18.01 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 17.39 36 3 4 8 m_XC_cal_potential 0.02400 14.91 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.07 2 5 6 22 m_CD_softpart 0.00700 4.35 1 6 7 10 modified_gram_schmidt 0.00600 3.73 2 7 8 12 energy_eigen_values 0.00500 3.11 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 5334 )-th iteration 0.16100 / 1158.302 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5335 136 1 10 ---- TOTAL ENERGY FOR 5335 -TH ITER= -78.586486714981 edel = -0.155994D-01 : SOLVER = SUBMAT + RMM3 KI= 30.122016895792 HA= 287.534288468479 XC= -23.879804344971 LO= -598.532645381659 NL= 17.405932121122 EW= 208.763725526256 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 794, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5336 136 1 11 ---- TOTAL ENERGY FOR 5336 -TH ITER= -78.594570400309 edel = -0.808369D-02 : SOLVER = SUBMAT + RMM3 KI= 30.119554089871 HA= 286.974569888982 XC= -23.878796682146 LO= -597.978576236561 NL= 17.404953013289 EW= 208.763725526256 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3467, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5337 136 1 12 ---- TOTAL ENERGY FOR 5337 -TH ITER= -78.599118205988 edel = -0.454781D-02 : SOLVER = SUBMAT + RMM3 KI= 30.101709325912 HA= 285.582282351179 XC= -23.871540533968 LO= -596.570542334805 NL= 17.395247459437 EW= 208.763725526256 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3874, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5338 136 1 13 ---- TOTAL ENERGY FOR 5338 -TH ITER= -78.603907891172 edel = -0.478969D-02 : SOLVER = SUBMAT + RMM3 KI= 30.067844965248 HA= 284.818991897142 XC= -23.857761077939 LO= -595.782749098761 NL= 17.386039896882 EW= 208.763725526256 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4075, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5339 136 1 14 ---- TOTAL ENERGY FOR 5339 -TH ITER= -78.604383085446 edel = -0.475194D-03 : SOLVER = SUBMAT + RMM3 KI= 30.048218926503 HA= 284.484241464175 XC= -23.848906754184 LO= -595.431805925403 NL= 17.380143677207 EW= 208.763725526256 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2952, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5340 136 1 15 ---- TOTAL ENERGY FOR 5340 -TH ITER= -78.605094453348 edel = -0.711368D-03 : SOLVER = SUBMAT + RMM3 KI= 30.043675945337 HA= 284.631511165165 XC= -23.848117255735 LO= -595.568060674419 NL= 17.372170840048 EW= 208.763725526256 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2281, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5341 136 1 16 ---- TOTAL ENERGY FOR 5341 -TH ITER= -78.605009965120 edel = 0.844882D-04 : SOLVER = SUBMAT + RMM3 KI= 30.034231666724 HA= 284.699787802513 XC= -23.844871910691 LO= -595.623371277861 NL= 17.365488227940 EW= 208.763725526256 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5342 136 1 17 ---- TOTAL ENERGY FOR 5342 -TH ITER= -78.605212910995 edel = -0.202946D-03 : SOLVER = SUBMAT + RMM3 KI= 30.030844103495 HA= 284.596296265034 XC= -23.844028371648 LO= -595.517652830111 NL= 17.365602395978 EW= 208.763725526256 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5343 136 1 18 ---- TOTAL ENERGY FOR 5343 -TH ITER= -78.605313073797 edel = -0.100163D-03 : SOLVER = SUBMAT + RMM3 KI= 30.025227828303 HA= 284.420457991199 XC= -23.841847150506 LO= -595.336257640664 NL= 17.363380371616 EW= 208.763725526256 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5344 136 1 19 ---- TOTAL ENERGY FOR 5344 -TH ITER= -78.605326110920 edel = -0.130371D-04 : SOLVER = SUBMAT + RMM3 KI= 30.025944811028 HA= 284.407523270562 XC= -23.841945669202 LO= -595.325587373024 NL= 17.365013323460 EW= 208.763725526256 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5345 136 1 20 ---- TOTAL ENERGY FOR 5345 -TH ITER= -78.605337033445 edel = -0.109225D-04 : SOLVER = SUBMAT + RMM3 KI= 30.024014927704 HA= 284.312299532992 XC= -23.841081174899 LO= -595.228195433104 NL= 17.363899587606 EW= 208.763725526256 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5346 136 1 21 ---- TOTAL ENERGY FOR 5346 -TH ITER= -78.605341112985 edel = -0.407954D-05 : SOLVER = SUBMAT + RMM3 KI= 30.024837709140 HA= 284.319050578974 XC= -23.841455340406 LO= -595.235906147503 NL= 17.364406560554 EW= 208.763725526256 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5347 136 1 22 ---- TOTAL ENERGY FOR 5347 -TH ITER= -78.605342979792 edel = -0.186681D-05 : SOLVER = SUBMAT + RMM3 KI= 30.025254663260 HA= 284.325670954083 XC= -23.841598410966 LO= -595.242938239416 NL= 17.364542526991 EW= 208.763725526256 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5348 136 1 23 ---- TOTAL ENERGY FOR 5348 -TH ITER= -78.605343799983 edel = -0.820191D-06 : SOLVER = SUBMAT + RMM3 KI= 30.025313039748 HA= 284.332820720484 XC= -23.841620591016 LO= -595.250112718695 NL= 17.364530223240 EW= 208.763725526256 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5349 136 1 24 ---- TOTAL ENERGY FOR 5349 -TH ITER= -78.605344256128 edel = -0.456145D-06 : SOLVER = SUBMAT + RMM3 KI= 30.025095945197 HA= 284.343015808465 XC= -23.841532686971 LO= -595.260023087248 NL= 17.364374238172 EW= 208.763725526256 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5350 136 1 25 ---- TOTAL ENERGY FOR 5350 -TH ITER= -78.605344414094 edel = -0.157966D-06 : SOLVER = SUBMAT + RMM3 KI= 30.025079602918 HA= 284.343025043896 XC= -23.841523454314 LO= -595.260007114438 NL= 17.364355981587 EW= 208.763725526256 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5351 136 1 26 ---- TOTAL ENERGY FOR 5351 -TH ITER= -78.605344471993 edel = -0.578986D-07 : SOLVER = SUBMAT + RMM3 KI= 30.025100970469 HA= 284.341944264034 XC= -23.841530005130 LO= -595.258952551131 NL= 17.364367323509 EW= 208.763725526256 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5352 136 1 27 ---- TOTAL ENERGY FOR 5352 -TH ITER= -78.605344508700 edel = -0.367070D-07 : SOLVER = SUBMAT + RMM3 KI= 30.025101229715 HA= 284.343152041899 XC= -23.841528397965 LO= -595.260177997402 NL= 17.364383088798 EW= 208.763725526256 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5353 136 1 28 ---- TOTAL ENERGY FOR 5353 -TH ITER= -78.605344536382 edel = -0.276819D-07 : SOLVER = SUBMAT + RMM3 KI= 30.025108704830 HA= 284.341783151705 XC= -23.841530613707 LO= -595.258841620704 NL= 17.364410315238 EW= 208.763725526256 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5354 136 1 29 ---- TOTAL ENERGY FOR 5354 -TH ITER= -78.605344549677 edel = -0.132951D-07 : SOLVER = SUBMAT + RMM3 KI= 30.025088837204 HA= 284.340275446598 XC= -23.841521716259 LO= -595.257305748748 NL= 17.364393105272 EW= 208.763725526256 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5355 136 1 30 ---- TOTAL ENERGY FOR 5355 -TH ITER= -78.605344556058 edel = -0.638099D-08 : SOLVER = SUBMAT + RMM3 KI= 30.025075009388 HA= 284.341112387011 XC= -23.841515882024 LO= -595.258118469862 NL= 17.364376873174 EW= 208.763725526256 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5356 136 1 31 ---- TOTAL ENERGY FOR 5356 -TH ITER= -78.605344560652 edel = -0.459417D-08 : SOLVER = SUBMAT + RMM3 KI= 30.025083258368 HA= 284.340709656865 XC= -23.841519375593 LO= -595.257724973504 NL= 17.364381346957 EW= 208.763725526256 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5357 136 1 32 ---- TOTAL ENERGY FOR 5357 -TH ITER= -78.605344562144 edel = -0.149197D-08 : SOLVER = SUBMAT + RMM3 KI= 30.025071989085 HA= 284.340458742263 XC= -23.841515305714 LO= -595.257462222580 NL= 17.364376708545 EW= 208.763725526256 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1492D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 5357 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 2 8.411727 5.417919 10.610504 0.000179 0.000000 0.000980 0.000996 !forc 2 12 5.748962 1.805973 35.203184 -0.000179 0.000000 -0.000980 0.000996 !forc 3 4 10.468199 1.805973 9.116567 -0.000038 0.000000 0.000842 0.000843 !forc 4 14 3.692490 5.417919 36.697121 0.000038 0.000000 -0.000842 0.000843 !forc 5 1 4.295127 5.417919 12.025433 0.000078 0.000000 0.000786 0.000790 !forc 6 11 9.865562 1.805973 33.788255 -0.000078 0.000000 -0.000786 0.000790 !forc 7 13 10.352275 5.417919 36.518078 0.000028 0.000000 -0.000729 0.000729 !forc 8 3 3.808414 1.805973 9.295610 -0.000028 0.000000 0.000729 0.000729 !forc 9 5 0.064435 1.805973 6.842145 -0.000119 0.000000 0.000533 0.000546 !forc 10 15 -0.140239 5.417919 38.994315 0.000119 0.000000 -0.000533 0.000546 STRESS TENSOR KI 0.0042220223 -0.0000000000 0.0000095572 -0.0000000000 0.0042257325 0.0000000000 0.0000095572 0.0000000000 0.0042910844 STRESS TENSOR G1 -0.0004190464 0.0000000000 -0.0000044602 0.0000000000 -0.0004173342 -0.0000000000 -0.0000044602 -0.0000000000 -0.0004292981 STRESS TENSOR G2 0.0002968963 -0.0000000000 0.0000029580 -0.0000000000 0.0002967907 0.0000000000 0.0000029580 0.0000000000 0.0003031055 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014273204 0.0000000000 -0.0000000000 0.0000000000 -0.0014273204 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014273204 STRESS TENSOR XC -0.0015494705 0.0000000000 -0.0000015021 0.0000000000 -0.0015478639 -0.0000000000 -0.0000015021 -0.0000000000 -0.0015535130 STRESS TENSOR LO -0.1218817523 0.0000000000 0.0010775633 0.0000000000 -0.1237730349 -0.0000000000 0.0010775633 -0.0000000000 0.1174805585 STRESS TENSOR HA 0.0588184478 -0.0000000000 -0.0003591859 -0.0000000000 0.0596107200 0.0000000000 -0.0003591859 0.0000000000 -0.0581101952 STRESS TENSOR NL 0.0051673382 -0.0000000000 -0.0000514655 -0.0000000000 0.0051692721 0.0000000000 -0.0000514655 0.0000000000 0.0051353182 STRESS TENSOR EW 0.0552245275 -0.0000000000 -0.0006742658 -0.0000000000 0.0563064627 0.0000000000 -0.0006742658 0.0000000000 -0.0672445432 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000011129 0.0000000000 0.0000007012 0.0000000000 -0.0000087116 -0.0000000000 0.0000007012 -0.0000000000 -0.0000012903 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000011129 0.0000000000 0.0000007012 0.0000000000 -0.0000087116 -0.0000000000 0.0000007012 -0.0000000000 -0.0000012903 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.29512731 5.41791920 12.02543288 0.3030962 0.7500000 0.2625058 !ion 2 8.41172714 5.41791920 10.61050392 0.5920908 0.7500000 0.2317803 !ion 3 3.80841405 1.80597307 9.29560956 0.2685912 0.2500000 0.2029329 !ion 4 10.46819937 1.80597307 9.11656712 0.7363684 0.2500000 0.1992592 !ion 5 0.06443478 1.80597307 6.84214507 0.0053209 0.2500000 0.1492756 !ion 6 6.98648841 1.80597307 6.16949326 0.4914630 0.2500000 0.1348421 !ion 7 0.00300049 5.41791920 4.20145723 0.0006988 0.7500000 0.0916623 !ion 8 7.13059335 5.41791920 3.60279862 0.5012871 0.7500000 0.0788502 !ion 9 3.37172159 5.41791920 1.28655931 0.2369866 0.7500000 0.0281862 !ion 10 10.87771810 5.41791920 1.27726247 0.7642233 0.7500000 0.0282453 !ion 11 9.86556173 1.80597307 33.78825479 0.6969038 0.2500000 0.7374942 !ion 12 5.74896190 1.80597307 35.20318374 0.4079092 0.2500000 0.7682197 !ion 13 10.35227500 5.41791920 36.51807811 0.7314088 0.7500000 0.7970671 !ion 14 3.69248967 5.41791920 36.69712055 0.2636316 0.7500000 0.8007408 !ion 15 -0.14023865 5.41791920 38.99431518 -0.0053209 0.7500000 0.8507244 !ion 16 7.17420063 5.41791920 39.64419441 0.5085370 0.7500000 0.8651579 !ion 17 -0.07880436 1.80597307 41.63500302 -0.0006988 0.2500000 0.9083377 !ion 18 7.03009569 1.80597307 42.21088904 0.4987129 0.2500000 0.9211498 !ion 19 10.78896745 1.80597307 44.52712836 0.7630134 0.2500000 0.9718138 !ion 20 3.28297095 1.80597307 44.53642520 0.2357767 0.2500000 0.9717547 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05632283 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.005860 0.016683 0.023786 0.070959 0.082431 0.098861 ik = 2 0.029718 0.042640 0.049187 0.098053 0.099274 0.129414 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.04100 8 2 3 11 betar_dot_Psi 0.03000 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02600 36 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01400 2 6 7 22 m_CD_softpart 0.00700 1 7 8 10 modified_gram_schmidt 0.00500 2 8 9 12 energy_eigen_values 0.00400 2 9 10 25 m_CD_mix_pulay 0.00200 1 10 11 30 m_CD_wd_chgq 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303096 0.750000 0.262506 4.2951 5.4179 12.0254 1 1 1 !** 2 0.592091 0.750000 0.231780 8.4117 5.4179 10.6105 1 1 1 !** 3 0.268591 0.250000 0.202933 3.8084 1.8060 9.2956 1 1 1 !** 4 0.736368 0.250000 0.199259 10.4682 1.8060 9.1166 1 1 1 !** 5 0.005321 0.250000 0.149276 0.0644 1.8060 6.8421 1 1 1 !** 6 0.491463 0.250000 0.134842 6.9865 1.8060 6.1695 1 1 1 !** 7 0.000699 0.750000 0.091662 0.0030 5.4179 4.2015 1 1 1 !** 8 0.501287 0.750000 0.078850 7.1306 5.4179 3.6028 1 1 1 !** 9 0.236987 0.750000 0.028186 3.3717 5.4179 1.2866 1 1 1 !** 10 0.764223 0.750000 0.028245 10.8777 5.4179 1.2773 1 1 1 !** 11 0.696904 0.250000 0.737494 9.8656 1.8060 33.7883 1 1 1 !** 12 0.407909 0.250000 0.768220 5.7490 1.8060 35.2032 1 1 1 !** 13 0.731409 0.750000 0.797067 10.3523 5.4179 36.5181 1 1 1 !** 14 0.263632 0.750000 0.800741 3.6925 5.4179 36.6971 1 1 1 !** 15 -0.005321 0.750000 0.850724 -0.1402 5.4179 38.9943 1 1 1 !** 16 0.508537 0.750000 0.865158 7.1742 5.4179 39.6442 1 1 1 !** 17 -0.000699 0.250000 0.908338 -0.0788 1.8060 41.6350 1 1 1 !** 18 0.498713 0.250000 0.921150 7.0301 1.8060 42.2109 1 1 1 !** 19 0.763013 0.250000 0.971814 10.7890 1.8060 44.5271 1 1 1 !** 20 0.235777 0.250000 0.971755 3.2830 1.8060 44.5364 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2364929108 -0.0000000000 -0.0227725819 b_vector 0.0000000000 7.2238922628 -0.0000000000 c_vector -0.0758038673 0.0000000000 45.8364602496 -- stress tensor obtained from iteration_unit_cell 136 -- 0.0000011129 0.0000000000 0.0000007012 0.0000000000 -0.0000087116 -0.0000000000 0.0000007012 -0.0000000000 -0.0000012903 -- current cps and pos -- 4.2951273136 5.4179191971 12.0254328807 0.3030961553 0.7500000000 0.2625057672 8.4117271396 5.4179191971 10.6105039233 0.5920908354 0.7500000000 0.2317802750 3.8084140474 1.8059730657 9.2956095620 0.2685912303 0.2500000000 0.2029329060 10.4681993698 1.8059730657 9.1165671162 0.7363684338 0.2500000000 0.1992591940 0.0644347842 1.8059730657 6.8421450737 0.0053208648 0.2500000000 0.1492756248 6.9864884085 1.8059730657 6.1694932605 0.4914630314 0.2500000000 0.1348421128 0.0030004883 5.4179191971 4.2014572302 0.0006988267 0.7500000000 0.0916622514 7.1305933539 5.4179191971 3.6027986233 0.5012871182 0.7500000000 0.0788502036 3.3717215899 5.4179191971 1.2865593086 0.2369866114 0.7500000000 0.0281862102 10.8777180973 5.4179191971 1.2772624711 0.7642232726 0.7500000000 0.0282453270 9.8655617299 1.8059730657 33.7882547870 0.6969038447 0.2500000000 0.7374942328 5.7489619039 1.8059730657 35.2031837444 0.4079091646 0.2500000000 0.7682197250 10.3522749961 5.4179191971 36.5180781057 0.7314087697 0.7500000000 0.7970670940 3.6924896737 5.4179191971 36.6971205515 0.2636315662 0.7500000000 0.8007408060 -0.1402386515 5.4179191971 38.9943151759 -0.0053208648 0.7500000000 0.8507243752 7.1742006350 5.4179191971 39.6441944072 0.5085369686 0.7500000000 0.8651578872 -0.0788043555 1.8059730657 41.6350030194 -0.0006988267 0.2500000000 0.9083377486 7.0300956896 1.8059730657 42.2108890444 0.4987128818 0.2500000000 0.9211497964 10.7889674536 1.8059730657 44.5271283591 0.7630133886 0.2500000000 0.9718137898 3.2829709462 1.8059730657 44.5364251966 0.2357767274 0.2500000000 0.9717546730 -- max. stress : 0.0000087116 -- -- force acting on the unit cell -- a_vector 0.0000158278 0.0000000000 0.0000100124 b_vector -0.0000000000 -0.0000629313 0.0000000000 c_vector 0.0000320573 -0.0000000000 -0.0000591982 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0003299914 -0.0000000000 -0.0001593770 b_vector -0.0000000000 0.0002534493 -0.0000000000 c_vector -0.0005140284 -0.0000000000 -0.0048682911 max: 0.0048682911 -- new lattice -- a_vector 14.2361629193 -0.0000000000 -0.0229319589 b_vector -0.0000000000 7.2241457121 -0.0000000000 c_vector -0.0763178957 0.0000000000 45.8315919585 -- new cps and pos -- 4.2948923590 5.4181092841 12.0241066197 0.3030961553 0.7500000000 0.2625057672 8.4114126130 5.4181092841 10.6092811838 0.5920908354 0.7500000000 0.2317802750 3.8082211013 1.8060364280 9.2945788183 0.2685912303 0.2500000000 0.2029329060 10.4678539497 1.8060364280 9.1154797043 0.7363684338 0.2500000000 0.1992591940 0.0643562965 1.8060364280 6.8414175085 0.0053208648 0.2500000000 0.1492756248 6.9862569173 1.8060364280 6.1687584819 0.4914630314 0.2500000000 0.1348421128 0.0029531407 5.4181092841 4.2010108803 0.0006988267 0.7500000000 0.0916622514 7.1303874022 5.4181092841 3.6023348639 0.5012871182 0.7500000000 0.0788502036 3.3716288978 5.4181092841 1.2863843197 0.2369866114 0.7500000000 0.0281862102 10.8774513912 5.4181092841 1.2770031650 0.7642232726 0.7500000000 0.0282453270 9.8649526646 1.8060364280 33.7845533800 0.6969038447 0.2500000000 0.7374942328 5.7484324106 1.8060364280 35.1993788159 0.4079091646 0.2500000000 0.7682197250 10.3516239223 5.4181092841 36.5140811813 0.7314087697 0.7500000000 0.7970670940 3.6919910740 5.4181092841 36.6931802953 0.2636315662 0.7500000000 0.8007408060 -0.1406741921 5.4181092841 38.9901744500 -0.0053208648 0.7500000000 0.8507243752 7.1735881064 5.4181092841 39.6399015177 0.5085369686 0.7500000000 0.8651578872 -0.0792710363 1.8060364280 41.6305810782 -0.0006988267 0.2500000000 0.9083377486 7.0294576215 1.8060364280 42.2063251357 0.4987128818 0.2500000000 0.9211497964 10.7882161258 1.8060364280 44.5222756799 0.7630133886 0.2500000000 0.9718137898 3.2823936324 1.8060364280 44.5316568346 0.2357767274 0.2500000000 0.9717546730 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4414 0.0000 0.0002 14.2362 -0.0000 -0.0763 0.0000 0.8697 0.0000 -0.0000 7.2241 0.0000 0.0007 -0.0000 0.1371 -0.0229 -0.0000 45.8316 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.23618 a2= 7.22415 a3= 45.83166 a.u. a = 90.00000 b = 90.18770 g = 90.00000 deg. axis angle 19.13745 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4414 0.0000 0.0002 14.2362 -0.0000 -0.0763 0.0000 0.8697 0.0000 -0.0000 7.2241 0.0000 0.0007 -0.0000 0.1371 -0.0229 -0.0000 45.8316 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.294892359 5.418109284 12.024106620 0.000000000 2 8.411412613 5.418109284 10.609281184 0.000000000 3 3.808221101 1.806036428 9.294578818 0.000000000 4 10.467853950 1.806036428 9.115479704 0.000000000 5 0.064356296 1.806036428 6.841417508 0.000000000 6 6.986256917 1.806036428 6.168758482 0.000000000 7 0.002953141 5.418109284 4.201010880 0.000000000 8 7.130387402 5.418109284 3.602334864 0.000000000 9 3.371628898 5.418109284 1.286384320 0.000000000 10 10.877451391 5.418109284 1.277003165 0.000000000 11 9.864952665 1.806036428 33.784553380 0.000000000 12 5.748432411 1.806036428 35.199378816 0.000000000 13 10.351623922 5.418109284 36.514081181 0.000000000 14 3.691991074 5.418109284 36.693180295 0.000000000 15 -0.140674192 5.418109284 38.990174450 0.000000000 16 7.173588106 5.418109284 39.639901518 0.000000000 17 -0.079271036 1.806036428 41.630581078 0.000000000 18 7.029457621 1.806036428 42.206325136 0.000000000 19 10.788216126 1.806036428 44.522275680 0.000000000 20 3.282393632 1.806036428 44.531656835 0.000000000 === Symmetrized internal coordinates === 1 0.303096155 0.750000000 0.262505767 2 0.592090835 0.750000000 0.231780275 3 0.268591230 0.250000000 0.202932906 4 0.736368434 0.250000000 0.199259194 5 0.005320865 0.250000000 0.149275625 6 0.491463031 0.250000000 0.134842113 7 0.000698827 0.750000000 0.091662251 8 0.501287118 0.750000000 0.078850204 9 0.236986611 0.750000000 0.028186210 10 0.764223273 0.750000000 0.028245327 11 0.696903845 0.250000000 0.737494233 12 0.407909165 0.250000000 0.768219725 13 0.731408770 0.750000000 0.797067094 14 0.263631566 0.750000000 0.800740806 15 -0.005320865 0.750000000 0.850724375 16 0.508536969 0.750000000 0.865157887 17 -0.000698827 0.250000000 0.908337749 18 0.498712882 0.250000000 0.921149796 19 0.763013389 0.250000000 0.971813790 20 0.235776727 0.250000000 0.971754673 === Lattice parameters === a ,b ,c = 14.23618139 7.22414571 45.83165550 Bohr alpha,beta,gamma = 90.00000000 90.18770112 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 3.6121 0.0000 1.0000 0.0000 0.5000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 3.6121 -0.0000 -1.0000 -0.0000 0.5000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 59 KNXP,KNYP,KNZP = 19 10 59 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 59 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5107 40721 40721 !pwBS kgp_reduced = 40721 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40721 !kgp = 40721 !kgp_reduced = 40721 !|| ista_kngp, iend_kngp = 1, 2037, mp_kngp = 2037, kngp = 40721 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 794 n_rGpv = 19 10 59 mmdim = 38 20 118 !pwBS: g_list size = 38 20 118 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 98395200 149203648 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 98344192 98359040 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3262 0.0684 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1087 0.0684 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5132 5132 6333 !# JJT(=sum(iba)) = 10201 MEAN GRV = 3.99965294 !# pwbs kg_gamma = 0 ! iba( 1) = 5069, nbase( 5069, 1) = 6333 ! iba( 2) = 5132, nbase( 5132, 2) = 5737 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2037, mp_kgpm = 2037, kgpm = 40721 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5069 <> !|| ik = 2 iba( 2) = 5132 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002025660006 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2025660006D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40721 newldg = 13545 Ewald sum = 0.208726707236D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.86400 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 15 m_ES_Vnonlocal_W 0.04100 8 3 4 11 betar_dot_Psi 0.03400 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03200 42 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 16 evolve_WFs_in_subspace 0.01400 2 8 9 4 m_PP_local_part 0.01400 1 9 10 12 energy_eigen_values 0.01000 4 10 11 10 modified_gram_schmidt 0.00900 4 11 12 22 m_CD_softpart 0.00700 1 12 13 25 m_CD_mix_pulay 0.00200 1 13 14 6 m_IS_structure_factor 0.00100 1 14 15 30 m_CD_wd_chgq 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 5358 137 1 1 ---- TOTAL ENERGY FOR 5358 -TH ITER= -48.197173910777 edel = 0.304082D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.556011850016 HA= 217.872764226198 XC= -21.876511725124 LO= -521.886081876498 NL= 17.409936378637 EW= 208.726707235993 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1240, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 5358) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.39 6 1 2 17 decide_correction_vector 0.05400 20.85 6 2 3 15 m_ES_Vnonlocal_W 0.04300 16.60 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04200 16.22 54 4 5 20 prepare_Hloc_phi 0.03800 14.67 6 5 6 11 betar_dot_Psi 0.03000 11.58 10 6 7 8 m_XC_cal_potential 0.02400 9.27 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.02 2 8 9 22 m_CD_softpart 0.00800 3.09 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.32 6 10 Total cputime of ( 5358 )-th iteration 0.25900 / 1163.393 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5359 137 1 2 ---- TOTAL ENERGY FOR 5359 -TH ITER= -76.103797948410 edel = -0.279066D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.694882521164 HA= 299.288356999604 XC= -24.196354545695 LO= -613.281409588461 NL= 20.664019428986 EW= 208.726707235993 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 78, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5360 137 1 3 ---- TOTAL ENERGY FOR 5360 -TH ITER= -77.767890092441 edel = -0.166409D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.659690015163 HA= 299.816029413688 XC= -24.365793617600 LO= -613.215835606538 NL= 19.611312466853 EW= 208.726707235993 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5361 137 1 4 ---- TOTAL ENERGY FOR 5361 -TH ITER= -78.177383097282 edel = -0.409493D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.208428463230 HA= 298.440237080426 XC= -24.270907318390 LO= -611.171624021596 NL= 18.889775463055 EW= 208.726707235993 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5362 137 1 5 ---- TOTAL ENERGY FOR 5362 -TH ITER= -78.428402264518 edel = -0.251019D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.304411929275 HA= 294.735098985678 XC= -23.949371648635 LO= -605.869976377705 NL= 17.624727610875 EW= 208.726707235993 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5363 137 1 6 ---- TOTAL ENERGY FOR 5363 -TH ITER= -78.460582291245 edel = -0.321800D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.339942653406 HA= 294.057943322817 XC= -23.960238484560 LO= -605.250710937740 NL= 17.625773918838 EW= 208.726707235993 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5364 137 1 7 ---- TOTAL ENERGY FOR 5364 -TH ITER= -78.521760070172 edel = -0.611778D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.299708369934 HA= 291.768681935547 XC= -23.946957355410 LO= -602.863548473004 NL= 17.493648216768 EW= 208.726707235993 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5365 137 1 8 ---- TOTAL ENERGY FOR 5365 -TH ITER= -78.535557973193 edel = -0.137979D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.264709919658 HA= 291.154718713596 XC= -23.933882412475 LO= -602.209157233904 NL= 17.461345803938 EW= 208.726707235993 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5366 137 1 9 ---- TOTAL ENERGY FOR 5366 -TH ITER= -78.573176802109 edel = -0.376188D-01 : SOLVER = SUBMAT + RMM3 KI= 30.167200232668 HA= 288.862002128197 XC= -23.896240023901 LO= -599.856191081404 NL= 17.423344706338 EW= 208.726707235993 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 944, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 5366) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.79 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03000 18.87 36 2 3 11 betar_dot_Psi 0.02800 17.61 10 3 4 8 m_XC_cal_potential 0.02400 15.09 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.18 2 5 6 22 m_CD_softpart 0.00700 4.40 1 6 7 12 energy_eigen_values 0.00500 3.14 2 7 8 10 modified_gram_schmidt 0.00400 2.52 2 8 9 25 m_CD_mix_pulay 0.00100 0.63 1 9 Total cputime of ( 5366 )-th iteration 0.15900 / 1165.380 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5367 137 1 10 ---- TOTAL ENERGY FOR 5367 -TH ITER= -78.587152636696 edel = -0.139758D-01 : SOLVER = SUBMAT + RMM3 KI= 30.121705372977 HA= 287.455110771092 XC= -23.879683047224 LO= -598.415544930397 NL= 17.404551960864 EW= 208.726707235993 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 655, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5368 137 1 11 ---- TOTAL ENERGY FOR 5368 -TH ITER= -78.593989238863 edel = -0.683660D-02 : SOLVER = SUBMAT + RMM3 KI= 30.118371532620 HA= 287.010108315604 XC= -23.878601860789 LO= -597.972924134935 NL= 17.402349672644 EW= 208.726707235993 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3596, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5369 137 1 12 ---- TOTAL ENERGY FOR 5369 -TH ITER= -78.598561538783 edel = -0.457230D-02 : SOLVER = SUBMAT + RMM3 KI= 30.104892014847 HA= 285.642886981482 XC= -23.873045605209 LO= -596.596274196889 NL= 17.396272030993 EW= 208.726707235993 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4170, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5370 137 1 13 ---- TOTAL ENERGY FOR 5370 -TH ITER= -78.603916728927 edel = -0.535519D-02 : SOLVER = SUBMAT + RMM3 KI= 30.067469005744 HA= 284.699493403231 XC= -23.857647515491 LO= -595.624721420745 NL= 17.384782562342 EW= 208.726707235993 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4052, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5371 137 1 14 ---- TOTAL ENERGY FOR 5371 -TH ITER= -78.603979069669 edel = -0.623407D-04 : SOLVER = SUBMAT + RMM3 KI= 30.043132639744 HA= 284.285148877355 XC= -23.846754768604 LO= -595.189253506035 NL= 17.377040451877 EW= 208.726707235993 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3167, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5372 137 1 15 ---- TOTAL ENERGY FOR 5372 -TH ITER= -78.605139649548 edel = -0.116058D-02 : SOLVER = SUBMAT + RMM3 KI= 30.042090925098 HA= 284.476511739399 XC= -23.847588967313 LO= -595.372809162589 NL= 17.369948579864 EW= 208.726707235993 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2241, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5373 137 1 16 ---- TOTAL ENERGY FOR 5373 -TH ITER= -78.605029468631 edel = 0.110181D-03 : SOLVER = SUBMAT + RMM3 KI= 30.036397427681 HA= 284.645950321273 XC= -23.845752801566 LO= -595.534863640530 NL= 17.366531988518 EW= 208.726707235993 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 39, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5374 137 1 17 ---- TOTAL ENERGY FOR 5374 -TH ITER= -78.605206962032 edel = -0.177493D-03 : SOLVER = SUBMAT + RMM3 KI= 30.032933587490 HA= 284.566543574038 XC= -23.844845169831 LO= -595.452724159419 NL= 17.366177969698 EW= 208.726707235993 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5375 137 1 18 ---- TOTAL ENERGY FOR 5375 -TH ITER= -78.605302922576 edel = -0.959605D-04 : SOLVER = SUBMAT + RMM3 KI= 30.027463967169 HA= 284.420979212838 XC= -23.842726120791 LO= -595.301908109494 NL= 17.364180891708 EW= 208.726707235993 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5376 137 1 19 ---- TOTAL ENERGY FOR 5376 -TH ITER= -78.605325194480 edel = -0.222719D-04 : SOLVER = SUBMAT + RMM3 KI= 30.027049006003 HA= 284.378202609638 XC= -23.842380027703 LO= -595.259934041006 NL= 17.365030022596 EW= 208.726707235993 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5377 137 1 20 ---- TOTAL ENERGY FOR 5377 -TH ITER= -78.605336173005 edel = -0.109785D-04 : SOLVER = SUBMAT + RMM3 KI= 30.024815628340 HA= 284.272656156384 XC= -23.841406634110 LO= -595.151901987980 NL= 17.363793428367 EW= 208.726707235993 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5378 137 1 21 ---- TOTAL ENERGY FOR 5378 -TH ITER= -78.605340492678 edel = -0.431967D-05 : SOLVER = SUBMAT + RMM3 KI= 30.025845613743 HA= 284.283964754364 XC= -23.841857662295 LO= -595.164486168899 NL= 17.364485734416 EW= 208.726707235993 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5379 137 1 22 ---- TOTAL ENERGY FOR 5379 -TH ITER= -78.605341959315 edel = -0.146664D-05 : SOLVER = SUBMAT + RMM3 KI= 30.026189444912 HA= 284.287227906769 XC= -23.841968365161 LO= -595.168133782912 NL= 17.364635601084 EW= 208.726707235993 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5380 137 1 23 ---- TOTAL ENERGY FOR 5380 -TH ITER= -78.605342856672 edel = -0.897357D-06 : SOLVER = SUBMAT + RMM3 KI= 30.026352921126 HA= 284.297000067920 XC= -23.842036898518 LO= -595.178082315191 NL= 17.364716131997 EW= 208.726707235993 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5381 137 1 24 ---- TOTAL ENERGY FOR 5381 -TH ITER= -78.605343211650 edel = -0.354977D-06 : SOLVER = SUBMAT + RMM3 KI= 30.026172565677 HA= 284.305008184889 XC= -23.841962015455 LO= -595.185854581541 NL= 17.364585398787 EW= 208.726707235993 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5382 137 1 25 ---- TOTAL ENERGY FOR 5382 -TH ITER= -78.605343346480 edel = -0.134830D-06 : SOLVER = SUBMAT + RMM3 KI= 30.026114214864 HA= 284.302152337676 XC= -23.841938172510 LO= -595.182916171524 NL= 17.364537209021 EW= 208.726707235993 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5383 137 1 26 ---- TOTAL ENERGY FOR 5383 -TH ITER= -78.605343405479 edel = -0.589986D-07 : SOLVER = SUBMAT + RMM3 KI= 30.026178062579 HA= 284.307038879131 XC= -23.841961592425 LO= -595.187869908092 NL= 17.364563917335 EW= 208.726707235993 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 5383) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04400 25.14 8 1 2 11 betar_dot_Psi 0.03400 19.43 10 2 3 13 m_ES_WF_in_Rspace(1) 0.03300 18.86 36 3 4 8 m_XC_cal_potential 0.02400 13.71 2 4 5 16 evolve_WFs_in_subspace 0.01300 7.43 2 5 6 12 energy_eigen_values 0.00700 4.00 2 6 7 22 m_CD_softpart 0.00700 4.00 1 7 8 10 modified_gram_schmidt 0.00200 1.14 2 8 9 23 m_CD_hardpart 0.00100 0.57 1 9 10 25 m_CD_mix_pulay 0.00100 0.57 1 10 Total cputime of ( 5383 )-th iteration 0.17500 / 1168.112 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5384 137 1 27 ---- TOTAL ENERGY FOR 5384 -TH ITER= -78.605343452778 edel = -0.472989D-07 : SOLVER = SUBMAT + RMM3 KI= 30.026200294057 HA= 284.305988390975 XC= -23.841968776275 LO= -595.186863824078 NL= 17.364593226551 EW= 208.726707235993 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 5384) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.79 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03000 18.87 36 2 3 11 betar_dot_Psi 0.03000 18.87 10 3 4 8 m_XC_cal_potential 0.02400 15.09 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.18 2 5 6 22 m_CD_softpart 0.00700 4.40 1 6 7 12 energy_eigen_values 0.00600 3.77 2 7 8 10 modified_gram_schmidt 0.00200 1.26 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 10 25 m_CD_mix_pulay 0.00100 0.63 1 10 Total cputime of ( 5384 )-th iteration 0.15900 / 1168.271 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5385 137 1 28 ---- TOTAL ENERGY FOR 5385 -TH ITER= -78.605343460127 edel = -0.734971D-08 : SOLVER = SUBMAT + RMM3 KI= 30.026173773616 HA= 284.303312468935 XC= -23.841957618811 LO= -595.184168918297 NL= 17.364589598437 EW= 208.726707235993 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5386 137 1 29 ---- TOTAL ENERGY FOR 5386 -TH ITER= -78.605343483434 edel = -0.233068D-07 : SOLVER = SUBMAT + RMM3 KI= 30.026162499950 HA= 284.304694771847 XC= -23.841952324576 LO= -595.185530938621 NL= 17.364575271973 EW= 208.726707235993 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5387 137 1 30 ---- TOTAL ENERGY FOR 5387 -TH ITER= -78.605343482169 edel = 0.126528D-08 : SOLVER = SUBMAT + RMM3 KI= 30.026160894070 HA= 284.305104030098 XC= -23.841952164837 LO= -595.185942376287 NL= 17.364578898794 EW= 208.726707235993 PC= 0.000000000000 EN= 0.000000000000 edeltb = 0.1265D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 5387 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 2 8.411413 5.418109 10.609281 0.000194 0.000000 0.000991 0.001010 !forc 2 12 5.748432 1.806036 35.199379 -0.000194 0.000000 -0.000991 0.001010 !forc 3 4 10.467854 1.806036 9.115480 -0.000030 0.000000 0.000866 0.000866 !forc 4 14 3.691991 5.418109 36.693180 0.000030 0.000000 -0.000866 0.000866 !forc 5 1 4.294892 5.418109 12.024107 0.000074 0.000000 0.000804 0.000808 !forc 6 11 9.864953 1.806036 33.784553 -0.000074 0.000000 -0.000804 0.000808 !forc 7 13 10.351624 5.418109 36.514081 0.000038 0.000000 -0.000745 0.000746 !forc 8 3 3.808221 1.806036 9.294579 -0.000038 0.000000 0.000745 0.000746 !forc 9 5 0.064356 1.806036 6.841418 -0.000125 0.000000 0.000531 0.000546 !forc 10 15 -0.140674 5.418109 38.990174 0.000125 0.000000 -0.000531 0.000546 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 40721 newldg = 13545 Ewald sum = 0.208522996095D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 5387) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04200 20.10 8 1 2 8 m_XC_cal_potential 0.03500 16.75 3 2 3 13 m_ES_WF_in_Rspace(1) 0.03400 16.27 42 3 4 11 betar_dot_Psi 0.03300 15.79 12 4 5 26 m_Force_term_drv_of_flmt 0.01500 7.18 1 5 6 16 evolve_WFs_in_subspace 0.01300 6.22 2 6 7 12 energy_eigen_values 0.01000 4.78 4 7 8 10 modified_gram_schmidt 0.00700 3.35 4 8 9 22 m_CD_softpart 0.00700 3.35 1 9 10 23 m_CD_hardpart 0.00100 0.48 1 10 Total cputime of ( 5387 )-th iteration 0.20900 / 1168.800 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5388 137 2 1 ---- TOTAL ENERGY FOR 5388 -TH ITER= -78.605369018720 edel = -0.255366D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.022949118053 HA= 284.100003309661 XC= -23.840607570848 LO= -594.774235534257 NL= 17.363525564163 EW= 208.522996094509 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 5388) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05900 21.15 6 1 2 17 decide_correction_vector 0.05300 19.00 6 2 3 15 m_ES_Vnonlocal_W 0.04400 15.77 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04300 15.41 54 4 5 20 prepare_Hloc_phi 0.04000 14.34 6 5 6 8 m_XC_cal_potential 0.03700 13.26 2 6 7 11 betar_dot_Psi 0.02700 9.68 10 7 8 16 evolve_WFs_in_subspace 0.01700 6.09 2 8 9 22 m_CD_softpart 0.00800 2.87 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.15 6 10 Total cputime of ( 5388 )-th iteration 0.27900 / 1169.080 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5389 137 2 2 ---- TOTAL ENERGY FOR 5389 -TH ITER= -78.605369045565 edel = -0.268447D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.022857518181 HA= 284.092386471918 XC= -23.840578846001 LO= -594.766672868703 NL= 17.363642584532 EW= 208.522996094509 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 5389) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05900 22.61 6 1 2 17 decide_correction_vector 0.05400 20.69 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 16.48 54 3 4 15 m_ES_Vnonlocal_W 0.04100 15.71 8 4 5 20 prepare_Hloc_phi 0.04000 15.33 6 5 6 11 betar_dot_Psi 0.02800 10.73 10 6 7 8 m_XC_cal_potential 0.02400 9.20 2 7 8 16 evolve_WFs_in_subspace 0.01300 4.98 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.68 6 9 10 22 m_CD_softpart 0.00700 2.68 1 10 Total cputime of ( 5389 )-th iteration 0.26100 / 1169.340 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5390 137 2 3 ---- TOTAL ENERGY FOR 5390 -TH ITER= -78.605369165081 edel = -0.119516D-06 : SOLVER = SUBMAT + RMM3 KI= 30.022913980313 HA= 284.095074080218 XC= -23.840604038834 LO= -594.769433182614 NL= 17.363683901327 EW= 208.522996094509 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 5390) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.79 8 1 2 11 betar_dot_Psi 0.02800 17.61 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02600 16.35 36 3 4 8 m_XC_cal_potential 0.02300 14.47 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.18 2 5 6 22 m_CD_softpart 0.00700 4.40 1 6 7 12 energy_eigen_values 0.00400 2.52 2 7 8 10 modified_gram_schmidt 0.00300 1.89 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 5390 )-th iteration 0.15900 / 1169.499 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5391 137 2 4 ---- TOTAL ENERGY FOR 5391 -TH ITER= -78.605369252467 edel = -0.873866D-07 : SOLVER = SUBMAT + RMM3 KI= 30.022958136102 HA= 284.097859392538 XC= -23.840619737918 LO= -594.772267479826 NL= 17.363704342127 EW= 208.522996094509 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5392 137 2 5 ---- TOTAL ENERGY FOR 5392 -TH ITER= -78.605369303188 edel = -0.507205D-07 : SOLVER = SUBMAT + RMM3 KI= 30.023035528972 HA= 284.103204996360 XC= -23.840649087107 LO= -594.777710694027 NL= 17.363753858106 EW= 208.522996094509 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5393 137 2 6 ---- TOTAL ENERGY FOR 5393 -TH ITER= -78.605369312741 edel = -0.955323D-08 : SOLVER = SUBMAT + RMM3 KI= 30.023029963419 HA= 284.103151405061 XC= -23.840645819140 LO= -594.777654577180 NL= 17.363753620590 EW= 208.522996094509 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5394 137 2 7 ---- TOTAL ENERGY FOR 5394 -TH ITER= -78.605369309506 edel = 0.323548D-08 : SOLVER = SUBMAT + RMM3 KI= 30.023032457363 HA= 284.103291428108 XC= -23.840646315092 LO= -594.777802193819 NL= 17.363759219425 EW= 208.522996094509 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5395 137 2 8 ---- TOTAL ENERGY FOR 5395 -TH ITER= -78.605369302601 edel = 0.690447D-08 : SOLVER = SUBMAT + RMM3 KI= 30.023033609993 HA= 284.103360222529 XC= -23.840646559165 LO= -594.777872137634 NL= 17.363759467166 EW= 208.522996094509 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5396 137 2 9 ---- TOTAL ENERGY FOR 5396 -TH ITER= -78.605369302697 edel = -0.960227D-10 : SOLVER = SUBMAT + RMM3 KI= 30.023034454057 HA= 284.103298235181 XC= -23.840646767522 LO= -594.777812286022 NL= 17.363760967101 EW= 208.522996094509 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.9602D-10 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.968045958881D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 5396 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 2 8.412092 5.418109 10.612751 0.000135 0.000000 0.000959 0.000968 !forc 2 12 5.747753 1.806036 35.195909 -0.000135 0.000000 -0.000959 0.000968 !forc 3 11 9.864693 1.806036 33.781739 -0.000071 0.000000 -0.000774 0.000777 !forc 4 1 4.295152 5.418109 12.026921 0.000071 0.000000 0.000774 0.000777 !forc 5 4 10.467748 1.806036 9.118511 -0.000032 0.000000 0.000773 0.000774 !forc 6 14 3.692097 5.418109 36.690149 0.000032 0.000000 -0.000773 0.000774 !forc 7 13 10.351756 5.418109 36.511473 0.000011 0.000000 -0.000678 0.000679 !forc 8 3 3.808089 1.806036 9.297187 -0.000011 0.000000 0.000678 0.000679 !forc 9 5 0.063920 1.806036 6.843277 -0.000093 0.000000 0.000558 0.000565 !forc 10 15 -0.140238 5.418109 38.988315 0.000093 0.000000 -0.000558 0.000565 STRESS TENSOR KI 0.0042224007 0.0000000000 0.0000095419 0.0000000000 0.0042257936 -0.0000000000 0.0000095419 -0.0000000000 0.0042909823 STRESS TENSOR G1 -0.0004191192 -0.0000000000 -0.0000044627 -0.0000000000 -0.0004173988 0.0000000000 -0.0000044627 0.0000000000 -0.0004293531 STRESS TENSOR G2 0.0002969455 0.0000000000 0.0000029599 0.0000000000 0.0002968334 -0.0000000000 0.0000029599 -0.0000000000 0.0003031419 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014273886 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014273886 0.0000000000 -0.0000000000 0.0000000000 -0.0014273886 STRESS TENSOR XC -0.0015495623 -0.0000000000 -0.0000015027 -0.0000000000 -0.0015479540 0.0000000000 -0.0000015027 0.0000000000 -0.0015535998 STRESS TENSOR LO -0.1217907204 -0.0000000000 0.0010800466 -0.0000000000 -0.1236828047 0.0000000000 0.0010800466 0.0000000000 0.1173889554 STRESS TENSOR HA 0.0587738884 0.0000000000 -0.0003603006 0.0000000000 0.0595659171 -0.0000000000 -0.0003603006 -0.0000000000 -0.0580653571 STRESS TENSOR NL 0.0051674657 0.0000000000 -0.0000515070 0.0000000000 0.0051696677 -0.0000000000 -0.0000515070 -0.0000000000 0.0051356781 STRESS TENSOR EW 0.0551774360 0.0000000000 -0.0006756296 0.0000000000 0.0562605399 -0.0000000000 -0.0006756296 -0.0000000000 -0.0671984227 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000009080 -0.0000000000 0.0000006485 -0.0000000000 -0.0000088405 0.0000000000 0.0000006485 0.0000000000 -0.0000017638 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000009080 -0.0000000000 0.0000006485 -0.0000000000 -0.0000088405 0.0000000000 0.0000006485 0.0000000000 -0.0000017638 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.29515223 5.41810928 12.02692120 0.3031147 0.7500000 0.2625672 !ion 2 8.41209244 5.41810928 10.61275102 0.5921390 0.7500000 0.2318560 !ion 3 3.80808855 1.80603643 9.29718675 0.2685822 0.2500000 0.2029898 !ion 4 10.46774826 1.80603643 9.11851061 0.7363614 0.2500000 0.1993253 !ion 5 0.06391979 1.80603643 6.84327731 0.0052904 0.2500000 0.1493162 !ion 6 6.98613199 1.80603643 6.17027591 0.4914544 0.2500000 0.1348752 !ion 7 0.00290727 5.41810928 4.20251423 0.0006958 0.7500000 0.0916951 !ion 8 7.13037203 5.41810928 3.60353740 0.5012862 0.7500000 0.0788764 !ion 9 3.37137808 5.41810928 1.28655633 0.2369690 0.7500000 0.0281900 !ion 10 10.87737981 5.41810928 1.27715790 0.7642183 0.7500000 0.0282487 !ion 11 9.86469279 1.80603643 33.78173880 0.6968853 0.2500000 0.7374328 !ion 12 5.74775258 1.80603643 35.19590898 0.4078610 0.2500000 0.7681440 !ion 13 10.35175648 5.41810928 36.51147325 0.7314178 0.7500000 0.7970102 !ion 14 3.69209677 5.41810928 36.69014939 0.2636386 0.7500000 0.8006747 !ion 15 -0.14023768 5.41810928 38.98831465 -0.0052904 0.7500000 0.8506838 !ion 16 7.17371303 5.41810928 39.63838408 0.5085456 0.7500000 0.8651248 !ion 17 -0.07922516 1.80603643 41.62907773 -0.0006958 0.2500000 0.9083049 !ion 18 7.02947299 1.80603643 42.20512260 0.4987138 0.2500000 0.9211236 !ion 19 10.78846694 1.80603643 44.52210367 0.7630310 0.2500000 0.9718100 !ion 20 3.28246522 1.80603643 44.53150210 0.2357817 0.2500000 0.9717513 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05633066 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.005902 0.016723 0.023815 0.070976 0.082432 0.098877 ik = 2 0.029746 0.042665 0.049213 0.098061 0.099291 0.129366 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07700 3 1 2 15 m_ES_Vnonlocal_W 0.04100 8 2 3 11 betar_dot_Psi 0.03000 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02600 36 4 5 26 m_Force_term_drv_of_flmt 0.01500 1 5 6 16 evolve_WFs_in_subspace 0.01300 2 6 7 22 m_CD_softpart 0.00600 1 7 8 12 energy_eigen_values 0.00500 2 8 9 10 modified_gram_schmidt 0.00300 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 23 m_CD_hardpart 0.00100 1 11 12 28 m_Force_term_Elocal_and_Epc 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303115 0.750000 0.262567 4.2952 5.4181 12.0269 1 1 1 !** 2 0.592139 0.750000 0.231856 8.4121 5.4181 10.6128 1 1 1 !** 3 0.268582 0.250000 0.202990 3.8081 1.8060 9.2972 1 1 1 !** 4 0.736361 0.250000 0.199325 10.4677 1.8060 9.1185 1 1 1 !** 5 0.005290 0.250000 0.149316 0.0639 1.8060 6.8433 1 1 1 !** 6 0.491454 0.250000 0.134875 6.9861 1.8060 6.1703 1 1 1 !** 7 0.000696 0.750000 0.091695 0.0029 5.4181 4.2025 1 1 1 !** 8 0.501286 0.750000 0.078876 7.1304 5.4181 3.6035 1 1 1 !** 9 0.236969 0.750000 0.028190 3.3714 5.4181 1.2866 1 1 1 !** 10 0.764218 0.750000 0.028249 10.8774 5.4181 1.2772 1 1 1 !** 11 0.696885 0.250000 0.737433 9.8647 1.8060 33.7817 1 1 1 !** 12 0.407861 0.250000 0.768144 5.7478 1.8060 35.1959 1 1 1 !** 13 0.731418 0.750000 0.797010 10.3518 5.4181 36.5115 1 1 1 !** 14 0.263639 0.750000 0.800675 3.6921 5.4181 36.6901 1 1 1 !** 15 -0.005290 0.750000 0.850684 -0.1402 5.4181 38.9883 1 1 1 !** 16 0.508546 0.750000 0.865125 7.1737 5.4181 39.6384 1 1 1 !** 17 -0.000696 0.250000 0.908305 -0.0792 1.8060 41.6291 1 1 1 !** 18 0.498714 0.250000 0.921124 7.0295 1.8060 42.2051 1 1 1 !** 19 0.763031 0.250000 0.971810 10.7885 1.8060 44.5221 1 1 1 !** 20 0.235782 0.250000 0.971751 3.2825 1.8060 44.5315 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2361629193 -0.0000000000 -0.0229319589 b_vector -0.0000000000 7.2241457121 -0.0000000000 c_vector -0.0763178957 0.0000000000 45.8315919585 -- stress tensor obtained from iteration_unit_cell 137 -- 0.0000009080 -0.0000000000 0.0000006485 -0.0000000000 -0.0000088405 0.0000000000 0.0000006485 0.0000000000 -0.0000017638 -- current cps and pos -- 4.2951522340 5.4181092841 12.0269212040 0.3031147391 0.7500000000 0.2625671879 8.4120924426 5.4181092841 10.6127510244 0.5921389951 0.7500000000 0.2318560076 3.8080885462 1.8060364280 9.2971867509 0.2685822242 0.2500000000 0.2029898040 10.4677482552 1.8060364280 9.1185106091 0.7363613639 0.2500000000 0.1993253218 0.0639197886 1.8060364280 6.8432773083 0.0052904203 0.2500000000 0.1493161886 6.9861319937 1.8060364280 6.1702759146 0.4914544338 0.2500000000 0.1348752174 0.0029072673 5.4181092841 4.2025142284 0.0006957802 0.7500000000 0.0916950515 7.1303720310 5.4181092841 3.6035373980 0.5012861791 0.7500000000 0.0788764413 3.3713780802 5.4181092841 1.2865563309 0.2369690132 0.7500000000 0.0281899546 10.8773798072 5.4181092841 1.2771579005 0.7642182623 0.7500000000 0.0282487007 9.8646927896 1.8060364280 33.7817387957 0.6968852609 0.2500000000 0.7374328121 5.7477525811 1.8060364280 35.1959089753 0.4078610049 0.2500000000 0.7681439924 10.3517564774 5.4181092841 36.5114732487 0.7314177758 0.7500000000 0.7970101960 3.6920967684 5.4181092841 36.6901493905 0.2636386361 0.7500000000 0.8006746782 -0.1402376843 5.4181092841 38.9883146501 -0.0052904203 0.7500000000 0.8506838114 7.1737130299 5.4181092841 39.6383840850 0.5085455662 0.7500000000 0.8651247826 -0.0792251630 1.8060364280 41.6290777301 -0.0006957802 0.2500000000 0.9083049485 7.0294729926 1.8060364280 42.2051226016 0.4987138209 0.2500000000 0.9211235587 10.7884669434 1.8060364280 44.5221036687 0.7630309868 0.2500000000 0.9718100454 3.2824652164 1.8060364280 44.5315020991 0.2357817377 0.2500000000 0.9717512993 -- max. stress : 0.0000088405 -- -- force acting on the unit cell -- a_vector 0.0000129115 0.0000000000 0.0000092727 b_vector -0.0000000000 -0.0000638651 0.0000000000 c_vector 0.0000296529 -0.0000000000 -0.0000808866 !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0004878421 -0.0000000000 -0.0002362231 b_vector -0.0000000000 0.0003977087 -0.0000000000 c_vector -0.0007617746 -0.0000000000 -0.0070297315 max: 0.0070297315 -- new lattice -- a_vector 14.2356750772 -0.0000000000 -0.0231681819 b_vector -0.0000000000 7.2245434209 -0.0000000000 c_vector -0.0770796703 0.0000000000 45.8245622270 -- new cps and pos -- 4.2948043449 5.4184075656 12.0250038245 0.3031147391 0.7500000000 0.2625671879 8.4116269503 5.4184075656 10.6109812620 0.5921389951 0.7500000000 0.2318560076 3.8078028880 1.8061358552 9.2956963418 0.2685822242 0.2500000000 0.2029898040 10.4672371862 1.8061358552 9.1169354601 0.7363613639 0.2500000000 0.1993253218 0.0638034625 1.8061358552 6.8422264059 0.0052904203 0.2500000000 0.1493161886 6.9857894970 1.8061358552 6.1692116852 0.4914544338 0.2500000000 0.1348752174 0.0028370769 5.4184075656 4.2018694724 0.0006957802 0.7500000000 0.0916950515 7.1300673965 5.4184075656 3.6028645024 0.5012861791 0.7500000000 0.0788764413 3.3712410024 5.4184075656 1.2863021856 0.2369690132 0.7500000000 0.0281899546 10.8769854702 5.4184075656 1.2767787937 0.7642182623 0.7500000000 0.0282487007 9.8637910621 1.8061358552 33.7763902206 0.6968852609 0.2500000000 0.7374328121 5.7469684567 1.8061358552 35.1904127831 0.4078610049 0.2500000000 0.7681439924 10.3507925189 5.4184075656 36.5056977033 0.7314177758 0.7500000000 0.7970101960 3.6913582208 5.4184075656 36.6844585850 0.2636386361 0.7500000000 0.8006746782 -0.1408831328 5.4184075656 38.9823358211 -0.0052904203 0.7500000000 0.8506838114 7.1728059099 5.4184075656 39.6321823599 0.5085455662 0.7500000000 0.8651247826 -0.0799167473 1.8061358552 41.6226927546 -0.0006957802 0.2500000000 0.9083049485 7.0285280105 1.8061358552 42.1985295427 0.4987138209 0.2500000000 0.9211235587 10.7873544045 1.8061358552 44.5150918595 0.7630309868 0.2500000000 0.9718100454 3.2816099367 1.8061358552 44.5246152513 0.2357817377 0.2500000000 0.9717512993 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4414 0.0000 0.0002 14.2357 -0.0000 -0.0771 0.0000 0.8697 0.0000 -0.0000 7.2245 0.0000 0.0007 -0.0000 0.1371 -0.0232 -0.0000 45.8246 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.23569 a2= 7.22454 a3= 45.82463 a.u. a = 90.00000 b = 90.18962 g = 90.00000 deg. axis angle 19.13922 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4414 0.0000 0.0002 14.2357 -0.0000 -0.0771 0.0000 0.8697 0.0000 -0.0000 7.2245 0.0000 0.0007 -0.0000 0.1371 -0.0232 -0.0000 45.8246 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.294804345 5.418407566 12.025003824 0.000000000 2 8.411626950 5.418407566 10.610981262 0.000000000 3 3.807802888 1.806135855 9.295696342 0.000000000 4 10.467237186 1.806135855 9.116935460 0.000000000 5 0.063803462 1.806135855 6.842226406 0.000000000 6 6.985789497 1.806135855 6.169211685 0.000000000 7 0.002837077 5.418407566 4.201869472 0.000000000 8 7.130067396 5.418407566 3.602864502 0.000000000 9 3.371241002 5.418407566 1.286302186 0.000000000 10 10.876985470 5.418407566 1.276778794 0.000000000 11 9.863791062 1.806135855 33.776390221 0.000000000 12 5.746968457 1.806135855 35.190412783 0.000000000 13 10.350792519 5.418407566 36.505697703 0.000000000 14 3.691358221 5.418407566 36.684458585 0.000000000 15 -0.140883133 5.418407566 38.982335821 0.000000000 16 7.172805910 5.418407566 39.632182360 0.000000000 17 -0.079916747 1.806135855 41.622692755 0.000000000 18 7.028528010 1.806135855 42.198529543 0.000000000 19 10.787354405 1.806135855 44.515091860 0.000000000 20 3.281609937 1.806135855 44.524615251 0.000000000 === Symmetrized internal coordinates === 1 0.303114739 0.750000000 0.262567188 2 0.592138995 0.750000000 0.231856008 3 0.268582224 0.250000000 0.202989804 4 0.736361364 0.250000000 0.199325322 5 0.005290420 0.250000000 0.149316189 6 0.491454434 0.250000000 0.134875217 7 0.000695780 0.750000000 0.091695051 8 0.501286179 0.750000000 0.078876441 9 0.236969013 0.750000000 0.028189955 10 0.764218262 0.750000000 0.028248701 11 0.696885261 0.250000000 0.737432812 12 0.407861005 0.250000000 0.768143992 13 0.731417776 0.750000000 0.797010196 14 0.263638636 0.750000000 0.800674678 15 -0.005290420 0.750000000 0.850683811 16 0.508545566 0.750000000 0.865124783 17 -0.000695780 0.250000000 0.908304949 18 0.498713821 0.250000000 0.921123559 19 0.763030987 0.250000000 0.971810045 20 0.235781738 0.250000000 0.971751299 === Lattice parameters === a ,b ,c = 14.23569393 7.22454342 45.82462705 Bohr alpha,beta,gamma = 90.00000000 90.18962213 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 -0.0000 3.6123 0.0000 1.0000 0.0000 0.5000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 3.6123 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 59 KNXP,KNYP,KNZP = 19 10 59 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 59 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5107 40715 40715 !pwBS kgp_reduced = 40715 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40715 !kgp = 40715 !kgp_reduced = 40715 !|| ista_kngp, iend_kngp = 1, 2036, mp_kngp = 2036, kngp = 40715 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 793 n_rGpv = 19 10 59 mmdim = 38 20 118 !pwBS: g_list size = 38 20 118 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 138864384 141048000 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 54163008 149190848 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3261 0.0684 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1087 0.0684 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5132 5132 6329 !# JJT(=sum(iba)) = 10201 MEAN GRV = 3.99978172 !# pwbs kg_gamma = 0 ! iba( 1) = 5069, nbase( 5069, 1) = 6329 ! iba( 2) = 5132, nbase( 5132, 2) = 5737 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2036, mp_kgpm = 2036, kgpm = 40715 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5069 <> !|| ik = 2 iba( 2) = 5132 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002025928760 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2025928760D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40715 newldg = 13543 Ewald sum = 0.208468619526D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.88300 1 1 2 8 m_XC_cal_potential 0.08900 4 2 3 15 m_ES_Vnonlocal_W 0.04100 8 3 4 11 betar_dot_Psi 0.03600 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03100 42 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01500 1 7 8 16 evolve_WFs_in_subspace 0.01300 2 8 9 4 m_PP_local_part 0.01300 1 9 10 12 energy_eigen_values 0.01100 4 10 11 22 m_CD_softpart 0.00600 1 11 12 10 modified_gram_schmidt 0.00600 4 12 13 25 m_CD_mix_pulay 0.00100 1 13 14 23 m_CD_hardpart 0.00100 1 14 15 28 m_Force_term_Elocal_and_Epc 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 5397 138 1 1 ---- TOTAL ENERGY FOR 5397 -TH ITER= -48.264213449531 edel = 0.303412D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.494319709420 HA= 217.839946560443 XC= -21.881620395939 LO= -521.617356788613 NL= 17.431877938979 EW= 208.468619526180 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1224, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 5397) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06000 23.08 6 1 2 17 decide_correction_vector 0.05500 21.15 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04500 17.31 54 3 4 15 m_ES_Vnonlocal_W 0.04100 15.77 8 4 5 20 prepare_Hloc_phi 0.03900 15.00 6 5 6 11 betar_dot_Psi 0.03000 11.54 10 6 7 8 m_XC_cal_potential 0.02400 9.23 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.00 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.69 6 9 10 22 m_CD_softpart 0.00700 2.69 1 10 Total cputime of ( 5397 )-th iteration 0.26000 / 1171.814 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5398 138 1 2 ---- TOTAL ENERGY FOR 5398 -TH ITER= -76.086080837466 edel = -0.278219D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.677058466325 HA= 300.056623992074 XC= -24.194678871168 LO= -613.719892446443 NL= 20.626188495566 EW= 208.468619526180 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 95, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5399 138 1 3 ---- TOTAL ENERGY FOR 5399 -TH ITER= -77.774540149806 edel = -0.168846D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.654816144701 HA= 299.512917092986 XC= -24.366031102489 LO= -612.658513403014 NL= 19.613651591829 EW= 208.468619526180 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5400 138 1 4 ---- TOTAL ENERGY FOR 5400 -TH ITER= -78.182053570458 edel = -0.407513D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.206358393306 HA= 298.054657786495 XC= -24.271026129145 LO= -610.531661273142 NL= 18.890998125847 EW= 208.468619526180 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5401 138 1 5 ---- TOTAL ENERGY FOR 5401 -TH ITER= -78.432846970444 edel = -0.250793D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.299290751844 HA= 294.364396323475 XC= -23.947784234502 LO= -605.237915042218 NL= 17.620545704776 EW= 208.468619526180 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5402 138 1 6 ---- TOTAL ENERGY FOR 5402 -TH ITER= -78.464258600727 edel = -0.314116D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.335434203031 HA= 293.685176358707 XC= -23.958608824022 LO= -604.617607536598 NL= 17.622727671975 EW= 208.468619526180 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5403 138 1 7 ---- TOTAL ENERGY FOR 5403 -TH ITER= -78.520781587460 edel = -0.565230D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.297703382145 HA= 291.557856676529 XC= -23.946156976125 LO= -602.391774228957 NL= 17.492970032767 EW= 208.468619526180 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5404 138 1 8 ---- TOTAL ENERGY FOR 5404 -TH ITER= -78.533025104608 edel = -0.122435D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.269045725105 HA= 291.016657427933 XC= -23.935328604858 LO= -601.817483038569 NL= 17.465463859601 EW= 208.468619526180 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5405 138 1 9 ---- TOTAL ENERGY FOR 5405 -TH ITER= -78.569032127652 edel = -0.360070D-01 : SOLVER = SUBMAT + RMM3 KI= 30.172412378237 HA= 288.904399233031 XC= -23.897968515647 LO= -599.643634792178 NL= 17.427140042724 EW= 208.468619526180 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 992, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 5405) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.00 8 1 2 11 betar_dot_Psi 0.03000 18.75 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 16.88 36 3 4 8 m_XC_cal_potential 0.02300 14.37 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.75 2 5 6 22 m_CD_softpart 0.00700 4.38 1 6 7 12 energy_eigen_values 0.00500 3.12 2 7 8 10 modified_gram_schmidt 0.00400 2.50 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 5405 )-th iteration 0.16000 / 1173.802 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5406 138 1 10 ---- TOTAL ENERGY FOR 5406 -TH ITER= -78.585018179581 edel = -0.159861D-01 : SOLVER = SUBMAT + RMM3 KI= 30.120063849039 HA= 287.367452855860 XC= -23.878748292454 LO= -598.065762132434 NL= 17.403356014227 EW= 208.468619526180 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 807, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 5406) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 23.67 8 1 2 11 betar_dot_Psi 0.03000 17.75 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 17.16 36 3 4 8 m_XC_cal_potential 0.02400 14.20 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.28 2 5 6 10 modified_gram_schmidt 0.01200 7.10 2 6 7 22 m_CD_softpart 0.00700 4.14 1 7 8 12 energy_eigen_values 0.00600 3.55 2 8 9 23 m_CD_hardpart 0.00100 0.59 1 9 Total cputime of ( 5406 )-th iteration 0.16900 / 1173.970 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5407 138 1 11 ---- TOTAL ENERGY FOR 5407 -TH ITER= -78.594531637378 edel = -0.951346D-02 : SOLVER = SUBMAT + RMM3 KI= 30.114692106509 HA= 286.683965551172 XC= -23.877109851299 LO= -597.385523186023 NL= 17.400824216082 EW= 208.468619526180 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3704, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 5407) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.00 8 1 2 11 betar_dot_Psi 0.02900 18.12 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 17.50 36 3 4 8 m_XC_cal_potential 0.02300 14.37 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.12 2 5 6 22 m_CD_softpart 0.00700 4.38 1 6 7 12 energy_eigen_values 0.00500 3.12 2 7 8 10 modified_gram_schmidt 0.00400 2.50 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 5407 )-th iteration 0.16000 / 1174.131 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5408 138 1 12 ---- TOTAL ENERGY FOR 5408 -TH ITER= -78.599200539611 edel = -0.466890D-02 : SOLVER = SUBMAT + RMM3 KI= 30.098859679324 HA= 285.118919582848 XC= -23.870793172853 LO= -595.808632905579 NL= 17.393826750468 EW= 208.468619526180 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3901, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5409 138 1 13 ---- TOTAL ENERGY FOR 5409 -TH ITER= -78.603973852620 edel = -0.477331D-02 : SOLVER = SUBMAT + RMM3 KI= 30.067131912948 HA= 284.461702483843 XC= -23.857390975296 LO= -595.130531287349 NL= 17.386494487054 EW= 208.468619526180 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3931, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5410 138 1 14 ---- TOTAL ENERGY FOR 5410 -TH ITER= -78.604072577729 edel = -0.987251D-04 : SOLVER = SUBMAT + RMM3 KI= 30.045727263074 HA= 284.220486694110 XC= -23.847661963461 LO= -594.870044589925 NL= 17.378800492293 EW= 208.468619526180 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3087, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5411 138 1 15 ---- TOTAL ENERGY FOR 5411 -TH ITER= -78.605070812286 edel = -0.998235D-03 : SOLVER = SUBMAT + RMM3 KI= 30.044128107578 HA= 284.284424114593 XC= -23.848372073760 LO= -594.925722532963 NL= 17.371852046085 EW= 208.468619526180 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2271, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5412 138 1 16 ---- TOTAL ENERGY FOR 5412 -TH ITER= -78.605006404144 edel = 0.644081D-04 : SOLVER = SUBMAT + RMM3 KI= 30.036015910143 HA= 284.396651885757 XC= -23.845504722062 LO= -595.026929593948 NL= 17.366140589786 EW= 208.468619526180 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 45, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5413 138 1 17 ---- TOTAL ENERGY FOR 5413 -TH ITER= -78.605229425260 edel = -0.223021D-03 : SOLVER = SUBMAT + RMM3 KI= 30.030821259699 HA= 284.312760873492 XC= -23.843948965609 LO= -594.938727275790 NL= 17.365245156768 EW= 208.468619526180 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5414 138 1 18 ---- TOTAL ENERGY FOR 5414 -TH ITER= -78.605327944450 edel = -0.985192D-04 : SOLVER = SUBMAT + RMM3 KI= 30.024559409637 HA= 284.143459920750 XC= -23.841512455904 LO= -594.763386326628 NL= 17.362931981515 EW= 208.468619526180 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5415 138 1 19 ---- TOTAL ENERGY FOR 5415 -TH ITER= -78.605341765849 edel = -0.138214D-04 : SOLVER = SUBMAT + RMM3 KI= 30.025513364518 HA= 284.133164253371 XC= -23.841706138830 LO= -594.755594756195 NL= 17.364661985106 EW= 208.468619526180 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5416 138 1 20 ---- TOTAL ENERGY FOR 5416 -TH ITER= -78.605359177164 edel = -0.174113D-04 : SOLVER = SUBMAT + RMM3 KI= 30.023320435970 HA= 284.027336834276 XC= -23.840749042595 LO= -594.647313544807 NL= 17.363426613812 EW= 208.468619526180 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5417 138 1 21 ---- TOTAL ENERGY FOR 5417 -TH ITER= -78.605364657749 edel = -0.548059D-05 : SOLVER = SUBMAT + RMM3 KI= 30.024313935690 HA= 284.034750353211 XC= -23.841198600868 LO= -594.655889802893 NL= 17.364039930930 EW= 208.468619526180 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5418 138 1 22 ---- TOTAL ENERGY FOR 5418 -TH ITER= -78.605366066924 edel = -0.140918D-05 : SOLVER = SUBMAT + RMM3 KI= 30.024759693892 HA= 284.034661355136 XC= -23.841347510101 LO= -594.656261545755 NL= 17.364202413723 EW= 208.468619526180 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5419 138 1 23 ---- TOTAL ENERGY FOR 5419 -TH ITER= -78.605367088144 edel = -0.102122D-05 : SOLVER = SUBMAT + RMM3 KI= 30.024825989048 HA= 284.043556593484 XC= -23.841375276143 LO= -594.665193748292 NL= 17.364199827579 EW= 208.468619526180 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5420 138 1 24 ---- TOTAL ENERGY FOR 5420 -TH ITER= -78.605367497489 edel = -0.409345D-06 : SOLVER = SUBMAT + RMM3 KI= 30.024561463276 HA= 284.051279161225 XC= -23.841267146026 LO= -594.672602565264 NL= 17.364042063120 EW= 208.468619526180 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5421 138 1 25 ---- TOTAL ENERGY FOR 5421 -TH ITER= -78.605367694031 edel = -0.196542D-06 : SOLVER = SUBMAT + RMM3 KI= 30.024531081209 HA= 284.050131549591 XC= -23.841253284685 LO= -594.671413282947 NL= 17.364016716621 EW= 208.468619526180 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5422 138 1 26 ---- TOTAL ENERGY FOR 5422 -TH ITER= -78.605367758274 edel = -0.642427D-07 : SOLVER = SUBMAT + RMM3 KI= 30.024570449948 HA= 284.051922308468 XC= -23.841267056642 LO= -594.673247207052 NL= 17.364034220824 EW= 208.468619526180 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 5422) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.47 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02900 18.01 36 2 3 11 betar_dot_Psi 0.02800 17.39 10 3 4 8 m_XC_cal_potential 0.02300 14.29 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.07 2 5 6 22 m_CD_softpart 0.00700 4.35 1 6 7 12 energy_eigen_values 0.00500 3.11 2 7 8 10 modified_gram_schmidt 0.00300 1.86 2 8 9 24 m_CD_convergence_check 0.00100 0.62 1 9 10 25 m_CD_mix_pulay 0.00100 0.62 1 10 Total cputime of ( 5422 )-th iteration 0.16100 / 1176.549 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5423 138 1 27 ---- TOTAL ENERGY FOR 5423 -TH ITER= -78.605367790174 edel = -0.319003D-07 : SOLVER = SUBMAT + RMM3 KI= 30.024595630005 HA= 284.051420501075 XC= -23.841275257592 LO= -594.672780967143 NL= 17.364052777301 EW= 208.468619526180 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5424 138 1 28 ---- TOTAL ENERGY FOR 5424 -TH ITER= -78.605367828475 edel = -0.383012D-07 : SOLVER = SUBMAT + RMM3 KI= 30.024563376705 HA= 284.049886207075 XC= -23.841261580741 LO= -594.671214180438 NL= 17.364038822743 EW= 208.468619526180 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5425 138 1 29 ---- TOTAL ENERGY FOR 5425 -TH ITER= -78.605367851686 edel = -0.232112D-07 : SOLVER = SUBMAT + RMM3 KI= 30.024553134781 HA= 284.050126525494 XC= -23.841256756098 LO= -594.671444517382 NL= 17.364034235338 EW= 208.468619526180 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5426 138 1 30 ---- TOTAL ENERGY FOR 5426 -TH ITER= -78.605367859032 edel = -0.734613D-08 : SOLVER = SUBMAT + RMM3 KI= 30.024560569592 HA= 284.050508610250 XC= -23.841259036700 LO= -594.671836608981 NL= 17.364039080626 EW= 208.468619526180 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5427 138 1 31 ---- TOTAL ENERGY FOR 5427 -TH ITER= -78.605367862929 edel = -0.389694D-08 : SOLVER = SUBMAT + RMM3 KI= 30.024566005399 HA= 284.050112349454 XC= -23.841261268572 LO= -594.671444059825 NL= 17.364039584435 EW= 208.468619526180 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5428 138 1 32 ---- TOTAL ENERGY FOR 5428 -TH ITER= -78.605367865288 edel = -0.235910D-08 : SOLVER = SUBMAT + RMM3 KI= 30.024555276765 HA= 284.050368129278 XC= -23.841257435904 LO= -594.671687996856 NL= 17.364034635248 EW= 208.468619526180 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5429 138 1 33 ---- TOTAL ENERGY FOR 5429 -TH ITER= -78.605367866143 edel = -0.854172D-09 : SOLVER = SUBMAT + RMM3 KI= 30.024552968011 HA= 284.050275846645 XC= -23.841256258316 LO= -594.671592780220 NL= 17.364032831557 EW= 208.468619526180 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.8542D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.985157298559D-03 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 5429 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 2 8.411627 5.418408 10.610981 0.000151 0.000000 0.000973 0.000985 !forc 2 12 5.746968 1.806136 35.190413 -0.000151 0.000000 -0.000973 0.000985 !forc 3 4 10.467237 1.806136 9.116935 -0.000027 0.000000 0.000809 0.000809 !forc 4 14 3.691358 5.418408 36.684459 0.000027 0.000000 -0.000809 0.000809 !forc 5 1 4.294804 5.418408 12.025004 0.000073 0.000000 0.000795 0.000799 !forc 6 11 9.863791 1.806136 33.776390 -0.000073 0.000000 -0.000795 0.000799 !forc 7 13 10.350793 5.418408 36.505698 0.000017 0.000000 -0.000703 0.000703 !forc 8 3 3.807803 1.806136 9.295696 -0.000017 0.000000 0.000703 0.000703 !forc 9 5 0.063803 1.806136 6.842226 -0.000100 0.000000 0.000552 0.000561 !forc 10 15 -0.140883 5.418408 38.982336 0.000100 0.000000 -0.000552 0.000561 STRESS TENSOR KI 0.0042231618 -0.0000000000 0.0000095878 -0.0000000000 0.0042263661 0.0000000000 0.0000095878 0.0000000000 0.0042919833 STRESS TENSOR G1 -0.0004191623 0.0000000000 -0.0000044618 0.0000000000 -0.0004174423 0.0000000000 -0.0000044618 0.0000000000 -0.0004294167 STRESS TENSOR G2 0.0002969766 -0.0000000000 0.0000029592 -0.0000000000 0.0002968654 -0.0000000000 0.0000029592 -0.0000000000 0.0003031872 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014276200 0.0000000000 -0.0000000000 0.0000000000 -0.0014276200 0.0000000000 -0.0000000000 0.0000000000 -0.0014276200 STRESS TENSOR XC -0.0015498057 0.0000000000 -0.0000015026 0.0000000000 -0.0015481969 0.0000000000 -0.0000015026 0.0000000000 -0.0015538495 STRESS TENSOR LO -0.1217858024 0.0000000000 0.0010837317 0.0000000000 -0.1236767885 0.0000000000 0.0010837317 0.0000000000 0.1173834911 STRESS TENSOR HA 0.0587707185 -0.0000000000 -0.0003621742 -0.0000000000 0.0595625474 -0.0000000000 -0.0003621742 -0.0000000000 -0.0580621151 STRESS TENSOR NL 0.0051684088 -0.0000000000 -0.0000514764 -0.0000000000 0.0051704326 0.0000000000 -0.0000514764 0.0000000000 0.0051364844 STRESS TENSOR EW 0.0551744945 -0.0000000000 -0.0006774585 -0.0000000000 0.0562567470 -0.0000000000 -0.0006774585 -0.0000000000 -0.0671973567 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000011754 0.0000000000 0.0000007079 0.0000000000 -0.0000088923 -0.0000000000 0.0000007079 -0.0000000000 -0.0000013625 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000011754 0.0000000000 0.0000007079 0.0000000000 -0.0000088923 -0.0000000000 0.0000007079 -0.0000000000 -0.0000013625 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.29480434 5.41840757 12.02500382 0.3031147 0.7500000 0.2625672 !ion 2 8.41162695 5.41840757 10.61098126 0.5921390 0.7500000 0.2318560 !ion 3 3.80780289 1.80613586 9.29569634 0.2685822 0.2500000 0.2029898 !ion 4 10.46723719 1.80613586 9.11693546 0.7363614 0.2500000 0.1993253 !ion 5 0.06380346 1.80613586 6.84222641 0.0052904 0.2500000 0.1493162 !ion 6 6.98578950 1.80613586 6.16921169 0.4914544 0.2500000 0.1348752 !ion 7 0.00283708 5.41840757 4.20186947 0.0006958 0.7500000 0.0916951 !ion 8 7.13006740 5.41840757 3.60286450 0.5012862 0.7500000 0.0788764 !ion 9 3.37124100 5.41840757 1.28630219 0.2369690 0.7500000 0.0281900 !ion 10 10.87698547 5.41840757 1.27677879 0.7642183 0.7500000 0.0282487 !ion 11 9.86379106 1.80613586 33.77639022 0.6968853 0.2500000 0.7374328 !ion 12 5.74696846 1.80613586 35.19041278 0.4078610 0.2500000 0.7681440 !ion 13 10.35079252 5.41840757 36.50569770 0.7314178 0.7500000 0.7970102 !ion 14 3.69135822 5.41840757 36.68445858 0.2636386 0.7500000 0.8006747 !ion 15 -0.14088313 5.41840757 38.98233582 -0.0052904 0.7500000 0.8506838 !ion 16 7.17280591 5.41840757 39.63218236 0.5085456 0.7500000 0.8651248 !ion 17 -0.07991675 1.80613586 41.62269275 -0.0006958 0.2500000 0.9083049 !ion 18 7.02852801 1.80613586 42.19852954 0.4987138 0.2500000 0.9211236 !ion 19 10.78735440 1.80613586 44.51509186 0.7630310 0.2500000 0.9718100 !ion 20 3.28160994 1.80613586 44.52461525 0.2357817 0.2500000 0.9717513 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05709312 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.005926 0.016757 0.023855 0.071010 0.082474 0.098915 ik = 2 0.029779 0.042706 0.049252 0.098089 0.099309 0.129487 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.04000 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 36 3 4 11 betar_dot_Psi 0.02900 10 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01300 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00600 2 8 9 10 modified_gram_schmidt 0.00400 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 23 m_CD_hardpart 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303115 0.750000 0.262567 4.2948 5.4184 12.0250 1 1 1 !** 2 0.592139 0.750000 0.231856 8.4116 5.4184 10.6110 1 1 1 !** 3 0.268582 0.250000 0.202990 3.8078 1.8061 9.2957 1 1 1 !** 4 0.736361 0.250000 0.199325 10.4672 1.8061 9.1169 1 1 1 !** 5 0.005290 0.250000 0.149316 0.0638 1.8061 6.8422 1 1 1 !** 6 0.491454 0.250000 0.134875 6.9858 1.8061 6.1692 1 1 1 !** 7 0.000696 0.750000 0.091695 0.0028 5.4184 4.2019 1 1 1 !** 8 0.501286 0.750000 0.078876 7.1301 5.4184 3.6029 1 1 1 !** 9 0.236969 0.750000 0.028190 3.3712 5.4184 1.2863 1 1 1 !** 10 0.764218 0.750000 0.028249 10.8770 5.4184 1.2768 1 1 1 !** 11 0.696885 0.250000 0.737433 9.8638 1.8061 33.7764 1 1 1 !** 12 0.407861 0.250000 0.768144 5.7470 1.8061 35.1904 1 1 1 !** 13 0.731418 0.750000 0.797010 10.3508 5.4184 36.5057 1 1 1 !** 14 0.263639 0.750000 0.800675 3.6914 5.4184 36.6845 1 1 1 !** 15 -0.005290 0.750000 0.850684 -0.1409 5.4184 38.9823 1 1 1 !** 16 0.508546 0.750000 0.865125 7.1728 5.4184 39.6322 1 1 1 !** 17 -0.000696 0.250000 0.908305 -0.0799 1.8061 41.6227 1 1 1 !** 18 0.498714 0.250000 0.921124 7.0285 1.8061 42.1985 1 1 1 !** 19 0.763031 0.250000 0.971810 10.7874 1.8061 44.5151 1 1 1 !** 20 0.235782 0.250000 0.971751 3.2816 1.8061 44.5246 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2356750772 -0.0000000000 -0.0231681819 b_vector -0.0000000000 7.2245434209 -0.0000000000 c_vector -0.0770796703 0.0000000000 45.8245622270 -- stress tensor obtained from iteration_unit_cell 138 -- 0.0000011754 0.0000000000 0.0000007079 0.0000000000 -0.0000088923 -0.0000000000 0.0000007079 -0.0000000000 -0.0000013625 -- current cps and pos -- 4.2948043449 5.4184075656 12.0250038245 0.3031147391 0.7500000000 0.2625671879 8.4116269503 5.4184075656 10.6109812620 0.5921389951 0.7500000000 0.2318560076 3.8078028880 1.8061358552 9.2956963418 0.2685822242 0.2500000000 0.2029898040 10.4672371862 1.8061358552 9.1169354601 0.7363613639 0.2500000000 0.1993253218 0.0638034625 1.8061358552 6.8422264059 0.0052904203 0.2500000000 0.1493161886 6.9857894970 1.8061358552 6.1692116852 0.4914544338 0.2500000000 0.1348752174 0.0028370769 5.4184075656 4.2018694724 0.0006957802 0.7500000000 0.0916950515 7.1300673965 5.4184075656 3.6028645024 0.5012861791 0.7500000000 0.0788764413 3.3712410024 5.4184075656 1.2863021856 0.2369690132 0.7500000000 0.0281899546 10.8769854702 5.4184075656 1.2767787937 0.7642182623 0.7500000000 0.0282487007 9.8637910621 1.8061358552 33.7763902206 0.6968852609 0.2500000000 0.7374328121 5.7469684567 1.8061358552 35.1904127831 0.4078610049 0.2500000000 0.7681439924 10.3507925189 5.4184075656 36.5056977033 0.7314177758 0.7500000000 0.7970101960 3.6913582208 5.4184075656 36.6844585850 0.2636386361 0.7500000000 0.8006746782 -0.1408831328 5.4184075656 38.9823358211 -0.0052904203 0.7500000000 0.8506838114 7.1728059099 5.4184075656 39.6321823599 0.5085455662 0.7500000000 0.8651247826 -0.0799167473 1.8061358552 41.6226927546 -0.0006957802 0.2500000000 0.9083049485 7.0285280105 1.8061358552 42.1985295427 0.4987138209 0.2500000000 0.9211235587 10.7873544045 1.8061358552 44.5150918595 0.7630309868 0.2500000000 0.9718100454 3.2816099367 1.8061358552 44.5246152513 0.2357817377 0.2500000000 0.9717512993 -- max. stress : 0.0000088923 -- -- force acting on the unit cell -- a_vector 0.0000167159 0.0000000000 0.0000101089 b_vector -0.0000000000 -0.0000642426 0.0000000000 c_vector 0.0000323484 -0.0000000000 -0.0000624890 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0003409519 -0.0000000000 -0.0001633216 b_vector -0.0000000000 0.0002203762 -0.0000000000 c_vector -0.0005269728 -0.0000000000 -0.0052867820 max: 0.0052867820 -- new lattice -- a_vector 14.2353341254 -0.0000000000 -0.0233315035 b_vector -0.0000000000 7.2247637970 -0.0000000000 c_vector -0.0776066431 0.0000000000 45.8192754450 -- new cps and pos -- 4.2945626315 5.4185728478 12.0235661838 0.3031147391 0.7500000000 0.2625671879 8.4113028775 5.4185728478 10.6096587807 0.5921389951 0.7500000000 0.2318560076 3.8076043443 1.8061909493 9.2945793137 0.2685822242 0.2500000000 0.2029898040 10.4668810833 1.8061909493 9.1157614069 0.7363613639 0.2500000000 0.1993253218 0.0637229731 1.8061909493 6.8414361397 0.0052904203 0.2500000000 0.1493161886 6.9855508591 1.8061909493 6.1684183642 0.4914544338 0.2500000000 0.1348752174 0.0027885189 5.4185728478 4.2013845871 0.0006957802 0.7500000000 0.0916950515 7.1298549163 5.4185728478 3.6023656290 0.5012861791 0.7500000000 0.0788764413 3.3711453520 5.4185728478 1.2861144493 0.2369690132 0.7500000000 0.0281899546 10.8767100223 5.4185728478 1.2765046357 0.7642182623 0.7500000000 0.0282487007 9.8631648507 1.8061909493 33.7723777577 0.6968852609 0.2500000000 0.7374328121 5.7464246047 1.8061909493 35.1862851608 0.4078610049 0.2500000000 0.7681439924 10.3501231379 5.4185728478 36.5013646278 0.7314177758 0.7500000000 0.7970101960 3.6908463989 5.4185728478 36.6801825346 0.2636386361 0.7500000000 0.8006746782 -0.1413296162 5.4185728478 38.9778393053 -0.0052904203 0.7500000000 0.8506838114 7.1721766231 5.4185728478 39.6275255773 0.5085455662 0.7500000000 0.8651247826 -0.0803951621 1.8061909493 41.6178908580 -0.0006957802 0.2500000000 0.9083049485 7.0278725659 1.8061909493 42.1935783125 0.4987138209 0.2500000000 0.9211235587 10.7865821302 1.8061909493 44.5098294922 0.7630309868 0.2500000000 0.9718100454 3.2810174599 1.8061909493 44.5194393058 0.2357817377 0.2500000000 0.9717512993 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4414 0.0000 0.0002 14.2353 -0.0000 -0.0776 0.0000 0.8697 0.0000 -0.0000 7.2248 0.0000 0.0007 -0.0000 0.1371 -0.0233 -0.0000 45.8193 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.23535 a2= 7.22476 a3= 45.81934 a.u. a = 90.00000 b = 90.19095 g = 90.00000 deg. axis angle 19.14058 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4414 0.0000 0.0002 14.2353 -0.0000 -0.0776 0.0000 0.8697 0.0000 -0.0000 7.2248 0.0000 0.0007 -0.0000 0.1371 -0.0233 -0.0000 45.8193 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.294562632 5.418572848 12.023566184 0.000000000 2 8.411302878 5.418572848 10.609658781 0.000000000 3 3.807604344 1.806190949 9.294579314 0.000000000 4 10.466881083 1.806190949 9.115761407 0.000000000 5 0.063722973 1.806190949 6.841436140 0.000000000 6 6.985550859 1.806190949 6.168418364 0.000000000 7 0.002788519 5.418572848 4.201384587 0.000000000 8 7.129854916 5.418572848 3.602365629 0.000000000 9 3.371145352 5.418572848 1.286114449 0.000000000 10 10.876710022 5.418572848 1.276504636 0.000000000 11 9.863164851 1.806190949 33.772377758 0.000000000 12 5.746424605 1.806190949 35.186285161 0.000000000 13 10.350123138 5.418572848 36.501364628 0.000000000 14 3.690846399 5.418572848 36.680182535 0.000000000 15 -0.141329616 5.418572848 38.977839305 0.000000000 16 7.172176623 5.418572848 39.627525577 0.000000000 17 -0.080395162 1.806190949 41.617890858 0.000000000 18 7.027872566 1.806190949 42.193578312 0.000000000 19 10.786582130 1.806190949 44.509829492 0.000000000 20 3.281017460 1.806190949 44.519439306 0.000000000 === Symmetrized internal coordinates === 1 0.303114739 0.750000000 0.262567188 2 0.592138995 0.750000000 0.231856008 3 0.268582224 0.250000000 0.202989804 4 0.736361364 0.250000000 0.199325322 5 0.005290420 0.250000000 0.149316189 6 0.491454434 0.250000000 0.134875217 7 0.000695780 0.750000000 0.091695051 8 0.501286179 0.750000000 0.078876441 9 0.236969013 0.750000000 0.028189955 10 0.764218262 0.750000000 0.028248701 11 0.696885261 0.250000000 0.737432812 12 0.407861005 0.250000000 0.768143992 13 0.731417776 0.750000000 0.797010196 14 0.263638636 0.750000000 0.800674678 15 -0.005290420 0.750000000 0.850683811 16 0.508545566 0.750000000 0.865124783 17 -0.000695780 0.250000000 0.908304949 18 0.498713821 0.250000000 0.921123559 19 0.763030987 0.250000000 0.971810045 20 0.235781738 0.250000000 0.971751299 === Lattice parameters === a ,b ,c = 14.23535325 7.22476380 45.81934117 Bohr alpha,beta,gamma = 90.00000000 90.19095180 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 3.6124 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 3.6124 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 59 KNXP,KNYP,KNZP = 19 10 59 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 59 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5107 40715 40715 !pwBS kgp_reduced = 40715 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40715 !kgp = 40715 !kgp_reduced = 40715 !|| ista_kngp, iend_kngp = 1, 2036, mp_kngp = 2036, kngp = 40715 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 793 n_rGpv = 19 10 59 mmdim = 38 20 118 !pwBS: g_list size = 38 20 118 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 136934464 144598080 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 145773376 144595008 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3261 0.0684 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1087 0.0684 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5132 5132 6329 !# JJT(=sum(iba)) = 10200 MEAN GRV = 3.99985539 !# pwbs kg_gamma = 0 ! iba( 1) = 5068, nbase( 5068, 1) = 6329 ! iba( 2) = 5132, nbase( 5132, 2) = 5737 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2036, mp_kgpm = 2036, kgpm = 40715 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5068 <> !|| ik = 2 iba( 2) = 5132 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002026149320 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2026149320D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40715 newldg = 13543 Ewald sum = 0.208430147711D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 14 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.86700 1 1 2 8 m_XC_cal_potential 0.08900 4 2 3 15 m_ES_Vnonlocal_W 0.04000 8 3 4 11 betar_dot_Psi 0.03500 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03300 42 5 6 2 m_PP_vanderbilt_type 0.01900 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 16 evolve_WFs_in_subspace 0.01300 2 8 9 4 m_PP_local_part 0.01300 1 9 10 12 energy_eigen_values 0.01100 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00600 4 12 13 25 m_CD_mix_pulay 0.00100 1 13 14 23 m_CD_hardpart 0.00100 1 14 <> ---- iteration(total, unitcell, ionic, elelctronic) = 5430 139 1 1 ---- TOTAL ENERGY FOR 5430 -TH ITER= -48.236321997379 edel = 0.303690D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.477535602156 HA= 217.700171580594 XC= -21.873378588361 LO= -521.358370217830 NL= 17.387571915240 EW= 208.430147710822 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1185, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 5430) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06500 24.25 6 1 2 17 decide_correction_vector 0.05500 20.52 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 16.42 54 3 4 15 m_ES_Vnonlocal_W 0.04300 16.04 8 4 5 20 prepare_Hloc_phi 0.03900 14.55 6 5 6 11 betar_dot_Psi 0.03000 11.19 10 6 7 8 m_XC_cal_potential 0.02300 8.58 2 7 8 16 evolve_WFs_in_subspace 0.01300 4.85 2 8 9 22 m_CD_softpart 0.00800 2.99 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.61 6 10 Total cputime of ( 5430 )-th iteration 0.26800 / 1179.053 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5431 139 1 2 ---- TOTAL ENERGY FOR 5431 -TH ITER= -76.103744642380 edel = -0.278674D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.681169632679 HA= 299.648947489983 XC= -24.202099356012 LO= -613.295668680545 NL= 20.633758560694 EW= 208.430147710822 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 69, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5432 139 1 3 ---- TOTAL ENERGY FOR 5432 -TH ITER= -77.780780865763 edel = -0.167704D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.661328099302 HA= 299.222595804828 XC= -24.365684456335 LO= -612.342060556198 NL= 19.612892531818 EW= 208.430147710822 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5433 139 1 4 ---- TOTAL ENERGY FOR 5433 -TH ITER= -78.182128912613 edel = -0.401348D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.210998000597 HA= 297.986361768688 XC= -24.271865842908 LO= -610.429433506220 NL= 18.891662956408 EW= 208.430147710822 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5434 139 1 5 ---- TOTAL ENERGY FOR 5434 -TH ITER= -78.429397384634 edel = -0.247268D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.301690945218 HA= 294.422721330774 XC= -23.948564469170 LO= -605.255263781254 NL= 17.619870878976 EW= 208.430147710822 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5435 139 1 6 ---- TOTAL ENERGY FOR 5435 -TH ITER= -78.461591933612 edel = -0.321945D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.339326178123 HA= 293.737103106391 XC= -23.960039364755 LO= -604.633139802718 NL= 17.625010238525 EW= 208.430147710822 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5436 139 1 7 ---- TOTAL ENERGY FOR 5436 -TH ITER= -78.521593239202 edel = -0.600013D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.302869822050 HA= 291.481655515557 XC= -23.948068404467 LO= -602.286609519426 NL= 17.498411636262 EW= 208.430147710822 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5437 139 1 8 ---- TOTAL ENERGY FOR 5437 -TH ITER= -78.534504981850 edel = -0.129117D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.271241919161 HA= 290.908471104756 XC= -23.936170831701 LO= -601.676579347507 NL= 17.468384462619 EW= 208.430147710822 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5438 139 1 9 ---- TOTAL ENERGY FOR 5438 -TH ITER= -78.570122299691 edel = -0.356173D-01 : SOLVER = SUBMAT + RMM3 KI= 30.170424738586 HA= 288.789107081808 XC= -23.897278798116 LO= -599.487240728070 NL= 17.424717695279 EW= 208.430147710822 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 952, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 5438) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 24.84 8 1 2 11 betar_dot_Psi 0.03000 18.63 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 17.39 36 3 4 8 m_XC_cal_potential 0.02300 14.29 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.07 2 5 6 22 m_CD_softpart 0.00700 4.35 1 6 7 12 energy_eigen_values 0.00500 3.11 2 7 8 10 modified_gram_schmidt 0.00400 2.48 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 5438 )-th iteration 0.16100 / 1181.038 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5439 139 1 10 ---- TOTAL ENERGY FOR 5439 -TH ITER= -78.585437603524 edel = -0.153153D-01 : SOLVER = SUBMAT + RMM3 KI= 30.120174965110 HA= 287.301496699372 XC= -23.878909252221 LO= -597.960684207485 NL= 17.402336480878 EW= 208.430147710822 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 726, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5440 139 1 11 ---- TOTAL ENERGY FOR 5440 -TH ITER= -78.594300813501 edel = -0.886321D-02 : SOLVER = SUBMAT + RMM3 KI= 30.116416473033 HA= 286.674124159296 XC= -23.877854037729 LO= -597.338050074118 NL= 17.400914955195 EW= 208.430147710822 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3699, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5441 139 1 12 ---- TOTAL ENERGY FOR 5441 -TH ITER= -78.599019828034 edel = -0.471901D-02 : SOLVER = SUBMAT + RMM3 KI= 30.102466993812 HA= 285.116108881316 XC= -23.872177364910 LO= -595.770950810970 NL= 17.395384761895 EW= 208.430147710822 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4076, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5442 139 1 13 ---- TOTAL ENERGY FOR 5442 -TH ITER= -78.603941483505 edel = -0.492166D-02 : SOLVER = SUBMAT + RMM3 KI= 30.068751882271 HA= 284.382049442933 XC= -23.858024806740 LO= -595.013815159258 NL= 17.386949446467 EW= 208.430147710822 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3935, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5443 139 1 14 ---- TOTAL ENERGY FOR 5443 -TH ITER= -78.603996138083 edel = -0.546546D-04 : SOLVER = SUBMAT + RMM3 KI= 30.046473827471 HA= 284.157631578291 XC= -23.847914742533 LO= -594.769781267168 NL= 17.379446755033 EW= 208.430147710822 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3126, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5444 139 1 15 ---- TOTAL ENERGY FOR 5444 -TH ITER= -78.605106254608 edel = -0.111012D-02 : SOLVER = SUBMAT + RMM3 KI= 30.042959024880 HA= 284.215338356192 XC= -23.847944971358 LO= -594.815754080743 NL= 17.370147705599 EW= 208.430147710822 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2240, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5445 139 1 16 ---- TOTAL ENERGY FOR 5445 -TH ITER= -78.605013016399 edel = 0.932382D-04 : SOLVER = SUBMAT + RMM3 KI= 30.036306336610 HA= 284.360708668963 XC= -23.845698417256 LO= -594.952208184458 NL= 17.365730868919 EW= 208.430147710822 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 16, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5446 139 1 17 ---- TOTAL ENERGY FOR 5446 -TH ITER= -78.605231201086 edel = -0.218185D-03 : SOLVER = SUBMAT + RMM3 KI= 30.031367327582 HA= 284.260269361181 XC= -23.844225043244 LO= -594.847531901859 NL= 17.364741344433 EW= 208.430147710822 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5447 139 1 18 ---- TOTAL ENERGY FOR 5447 -TH ITER= -78.605322162883 edel = -0.909618D-04 : SOLVER = SUBMAT + RMM3 KI= 30.026066032305 HA= 284.109026632550 XC= -23.842133702611 LO= -594.691736529816 NL= 17.363307693867 EW= 208.430147710822 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5448 139 1 19 ---- TOTAL ENERGY FOR 5448 -TH ITER= -78.605337226968 edel = -0.150641D-04 : SOLVER = SUBMAT + RMM3 KI= 30.026526543579 HA= 284.090034101060 XC= -23.842120782976 LO= -594.674688039854 NL= 17.364763240401 EW= 208.430147710822 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5449 139 1 20 ---- TOTAL ENERGY FOR 5449 -TH ITER= -78.605351276280 edel = -0.140493D-04 : SOLVER = SUBMAT + RMM3 KI= 30.024421367548 HA= 283.987027155545 XC= -23.841208516841 LO= -594.569387245711 NL= 17.363648252358 EW= 208.430147710822 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5450 139 1 21 ---- TOTAL ENERGY FOR 5450 -TH ITER= -78.605357385599 edel = -0.610932D-05 : SOLVER = SUBMAT + RMM3 KI= 30.025620191728 HA= 283.999076959515 XC= -23.841730227338 LO= -594.582849164702 NL= 17.364377144375 EW= 208.430147710822 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5451 139 1 22 ---- TOTAL ENERGY FOR 5451 -TH ITER= -78.605358469528 edel = -0.108393D-05 : SOLVER = SUBMAT + RMM3 KI= 30.025929720250 HA= 283.996729949844 XC= -23.841824379154 LO= -594.580784649997 NL= 17.364443178708 EW= 208.430147710822 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5452 139 1 23 ---- TOTAL ENERGY FOR 5452 -TH ITER= -78.605359485851 edel = -0.101632D-05 : SOLVER = SUBMAT + RMM3 KI= 30.026082640599 HA= 284.007549740147 XC= -23.841888513208 LO= -594.591751903837 NL= 17.364500839626 EW= 208.430147710822 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5453 139 1 24 ---- TOTAL ENERGY FOR 5453 -TH ITER= -78.605359893465 edel = -0.407614D-06 : SOLVER = SUBMAT + RMM3 KI= 30.025812863214 HA= 284.012654026232 XC= -23.841776725274 LO= -594.596550237596 NL= 17.364352469138 EW= 208.430147710822 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5454 139 1 25 ---- TOTAL ENERGY FOR 5454 -TH ITER= -78.605360048068 edel = -0.154602D-06 : SOLVER = SUBMAT + RMM3 KI= 30.025764100342 HA= 284.011492095923 XC= -23.841755753893 LO= -594.595322586792 NL= 17.364314385531 EW= 208.430147710822 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5455 139 1 26 ---- TOTAL ENERGY FOR 5455 -TH ITER= -78.605360109737 edel = -0.616689D-07 : SOLVER = SUBMAT + RMM3 KI= 30.025806737040 HA= 284.015538509836 XC= -23.841770818114 LO= -594.599408927427 NL= 17.364326678106 EW= 208.430147710822 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5456 139 1 27 ---- TOTAL ENERGY FOR 5456 -TH ITER= -78.605360158704 edel = -0.489674D-07 : SOLVER = SUBMAT + RMM3 KI= 30.025814269808 HA= 284.013547847732 XC= -23.841773450885 LO= -594.597433422058 NL= 17.364336885877 EW= 208.430147710822 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 5456) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 24.55 8 1 2 8 m_XC_cal_potential 0.03000 17.96 2 2 3 11 betar_dot_Psi 0.03000 17.96 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02800 16.77 36 4 5 16 evolve_WFs_in_subspace 0.01300 7.78 2 5 6 22 m_CD_softpart 0.00700 4.19 1 6 7 12 energy_eigen_values 0.00500 2.99 2 7 8 10 modified_gram_schmidt 0.00400 2.40 2 8 9 23 m_CD_hardpart 0.00100 0.60 1 9 10 25 m_CD_mix_pulay 0.00100 0.60 1 10 Total cputime of ( 5456 )-th iteration 0.16700 / 1183.950 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5457 139 1 28 ---- TOTAL ENERGY FOR 5457 -TH ITER= -78.605360183280 edel = -0.245759D-07 : SOLVER = SUBMAT + RMM3 KI= 30.025787420571 HA= 284.012447625905 XC= -23.841761708149 LO= -594.596303923895 NL= 17.364322691466 EW= 208.430147710822 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5458 139 1 29 ---- TOTAL ENERGY FOR 5458 -TH ITER= -78.605360208545 edel = -0.252647D-07 : SOLVER = SUBMAT + RMM3 KI= 30.025793717459 HA= 284.013236721974 XC= -23.841763104061 LO= -594.597102902829 NL= 17.364327648091 EW= 208.430147710822 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5459 139 1 30 ---- TOTAL ENERGY FOR 5459 -TH ITER= -78.605360217584 edel = -0.903941D-08 : SOLVER = SUBMAT + RMM3 KI= 30.025796054676 HA= 284.013215592784 XC= -23.841764007694 LO= -594.597089374506 NL= 17.364333806334 EW= 208.430147710822 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5460 139 1 31 ---- TOTAL ENERGY FOR 5460 -TH ITER= -78.605360220469 edel = -0.288512D-08 : SOLVER = SUBMAT + RMM3 KI= 30.025794066778 HA= 284.012905375870 XC= -23.841763055266 LO= -594.596776879082 NL= 17.364332560409 EW= 208.430147710822 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5461 139 1 32 ---- TOTAL ENERGY FOR 5461 -TH ITER= -78.605360222204 edel = -0.173463D-08 : SOLVER = SUBMAT + RMM3 KI= 30.025788846646 HA= 284.012996028262 XC= -23.841761062271 LO= -594.596860551457 NL= 17.364328805794 EW= 208.430147710822 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1735D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 5461 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 2 8.411303 5.418573 10.609659 0.000161 0.000000 0.000985 0.000998 !forc 2 12 5.746425 1.806191 35.186285 -0.000161 0.000000 -0.000985 0.000998 !forc 3 4 10.466881 1.806191 9.115761 -0.000023 0.000000 0.000836 0.000836 !forc 4 14 3.690846 5.418573 36.680183 0.000023 0.000000 -0.000836 0.000836 !forc 5 1 4.294563 5.418573 12.023566 0.000072 0.000000 0.000814 0.000817 !forc 6 11 9.863165 1.806191 33.772378 -0.000072 0.000000 -0.000814 0.000817 !forc 7 13 10.350123 5.418573 36.501365 0.000021 0.000000 -0.000719 0.000720 !forc 8 3 3.807604 1.806191 9.294579 -0.000021 0.000000 0.000719 0.000720 !forc 9 5 0.063723 1.806191 6.841436 -0.000104 0.000000 0.000550 0.000559 !forc 10 15 -0.141330 5.418573 38.977839 0.000104 0.000000 -0.000550 0.000559 STRESS TENSOR KI 0.0042237737 0.0000000000 0.0000096245 0.0000000000 0.0042268684 -0.0000000000 0.0000096245 -0.0000000000 0.0042927807 STRESS TENSOR G1 -0.0004191973 -0.0000000000 -0.0000044616 -0.0000000000 -0.0004174775 0.0000000000 -0.0000044616 0.0000000000 -0.0004294663 STRESS TENSOR G2 0.0002970026 0.0000000000 0.0000029589 0.0000000000 0.0002968919 -0.0000000000 0.0000029589 -0.0000000000 0.0003032233 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014278116 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014278116 0.0000000000 -0.0000000000 0.0000000000 -0.0014278116 STRESS TENSOR XC -0.0015500064 -0.0000000000 -0.0000015027 -0.0000000000 -0.0015483972 0.0000000000 -0.0000015027 0.0000000000 -0.0015540547 STRESS TENSOR LO -0.1217841954 -0.0000000000 0.0010862698 -0.0000000000 -0.1236746012 0.0000000000 0.0010862698 0.0000000000 0.1173815379 STRESS TENSOR HA 0.0587693938 0.0000000000 -0.0003634733 0.0000000000 0.0595611283 -0.0000000000 -0.0003634733 -0.0000000000 -0.0580607304 STRESS TENSOR NL 0.0051691595 0.0000000000 -0.0000514291 0.0000000000 0.0051710929 -0.0000000000 -0.0000514291 -0.0000000000 0.0051371249 STRESS TENSOR EW 0.0551732404 0.0000000000 -0.0006787309 0.0000000000 0.0562550212 -0.0000000000 -0.0006787309 -0.0000000000 -0.0671977252 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000013656 -0.0000000000 0.0000007584 -0.0000000000 -0.0000088877 0.0000000000 0.0000007584 0.0000000000 -0.0000010667 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000013656 -0.0000000000 0.0000007584 -0.0000000000 -0.0000088877 0.0000000000 0.0000007584 0.0000000000 -0.0000010667 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.29456263 5.41857285 12.02356618 0.3031147 0.7500000 0.2625672 !ion 2 8.41130288 5.41857285 10.60965878 0.5921390 0.7500000 0.2318560 !ion 3 3.80760434 1.80619095 9.29457931 0.2685822 0.2500000 0.2029898 !ion 4 10.46688108 1.80619095 9.11576141 0.7363614 0.2500000 0.1993253 !ion 5 0.06372297 1.80619095 6.84143614 0.0052904 0.2500000 0.1493162 !ion 6 6.98555086 1.80619095 6.16841836 0.4914544 0.2500000 0.1348752 !ion 7 0.00278852 5.41857285 4.20138459 0.0006958 0.7500000 0.0916951 !ion 8 7.12985492 5.41857285 3.60236563 0.5012862 0.7500000 0.0788764 !ion 9 3.37114535 5.41857285 1.28611445 0.2369690 0.7500000 0.0281900 !ion 10 10.87671002 5.41857285 1.27650464 0.7642183 0.7500000 0.0282487 !ion 11 9.86316485 1.80619095 33.77237776 0.6968853 0.2500000 0.7374328 !ion 12 5.74642460 1.80619095 35.18628516 0.4078610 0.2500000 0.7681440 !ion 13 10.35012314 5.41857285 36.50136463 0.7314178 0.7500000 0.7970102 !ion 14 3.69084640 5.41857285 36.68018253 0.2636386 0.7500000 0.8006747 !ion 15 -0.14132962 5.41857285 38.97783931 -0.0052904 0.7500000 0.8506838 !ion 16 7.17217662 5.41857285 39.62752558 0.5085456 0.7500000 0.8651248 !ion 17 -0.08039516 1.80619095 41.61789086 -0.0006958 0.2500000 0.9083049 !ion 18 7.02787257 1.80619095 42.19357831 0.4987138 0.2500000 0.9211236 !ion 19 10.78658213 1.80619095 44.50982949 0.7630310 0.2500000 0.9718100 !ion 20 3.28101746 1.80619095 44.51943931 0.2357817 0.2500000 0.9717513 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.06468635 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.005945 0.016784 0.023887 0.071036 0.082506 0.098945 ik = 2 0.029806 0.042738 0.049283 0.098111 0.099325 0.129516 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.03900 8 2 3 11 betar_dot_Psi 0.03000 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02700 36 4 5 26 m_Force_term_drv_of_flmt 0.01500 1 5 6 16 evolve_WFs_in_subspace 0.01300 2 6 7 22 m_CD_softpart 0.00700 1 7 8 10 modified_gram_schmidt 0.00500 2 8 9 12 energy_eigen_values 0.00400 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 30 m_CD_wd_chgq 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303115 0.750000 0.262567 4.2946 5.4186 12.0236 1 1 1 !** 2 0.592139 0.750000 0.231856 8.4113 5.4186 10.6097 1 1 1 !** 3 0.268582 0.250000 0.202990 3.8076 1.8062 9.2946 1 1 1 !** 4 0.736361 0.250000 0.199325 10.4669 1.8062 9.1158 1 1 1 !** 5 0.005290 0.250000 0.149316 0.0637 1.8062 6.8414 1 1 1 !** 6 0.491454 0.250000 0.134875 6.9856 1.8062 6.1684 1 1 1 !** 7 0.000696 0.750000 0.091695 0.0028 5.4186 4.2014 1 1 1 !** 8 0.501286 0.750000 0.078876 7.1299 5.4186 3.6024 1 1 1 !** 9 0.236969 0.750000 0.028190 3.3711 5.4186 1.2861 1 1 1 !** 10 0.764218 0.750000 0.028249 10.8767 5.4186 1.2765 1 1 1 !** 11 0.696885 0.250000 0.737433 9.8632 1.8062 33.7724 1 1 1 !** 12 0.407861 0.250000 0.768144 5.7464 1.8062 35.1863 1 1 1 !** 13 0.731418 0.750000 0.797010 10.3501 5.4186 36.5014 1 1 1 !** 14 0.263639 0.750000 0.800675 3.6908 5.4186 36.6802 1 1 1 !** 15 -0.005290 0.750000 0.850684 -0.1413 5.4186 38.9778 1 1 1 !** 16 0.508546 0.750000 0.865125 7.1722 5.4186 39.6275 1 1 1 !** 17 -0.000696 0.250000 0.908305 -0.0804 1.8062 41.6179 1 1 1 !** 18 0.498714 0.250000 0.921124 7.0279 1.8062 42.1936 1 1 1 !** 19 0.763031 0.250000 0.971810 10.7866 1.8062 44.5098 1 1 1 !** 20 0.235782 0.250000 0.971751 3.2810 1.8062 44.5194 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2353341254 -0.0000000000 -0.0233315035 b_vector -0.0000000000 7.2247637970 -0.0000000000 c_vector -0.0776066431 0.0000000000 45.8192754450 -- stress tensor obtained from iteration_unit_cell 139 -- 0.0000013656 -0.0000000000 0.0000007584 -0.0000000000 -0.0000088877 0.0000000000 0.0000007584 0.0000000000 -0.0000010667 -- current cps and pos -- 4.2945626315 5.4185728478 12.0235661838 0.3031147391 0.7500000000 0.2625671879 8.4113028775 5.4185728478 10.6096587807 0.5921389951 0.7500000000 0.2318560076 3.8076043443 1.8061909493 9.2945793137 0.2685822242 0.2500000000 0.2029898040 10.4668810833 1.8061909493 9.1157614069 0.7363613639 0.2500000000 0.1993253218 0.0637229731 1.8061909493 6.8414361397 0.0052904203 0.2500000000 0.1493161886 6.9855508591 1.8061909493 6.1684183642 0.4914544338 0.2500000000 0.1348752174 0.0027885189 5.4185728478 4.2013845871 0.0006957802 0.7500000000 0.0916950515 7.1298549163 5.4185728478 3.6023656290 0.5012861791 0.7500000000 0.0788764413 3.3711453520 5.4185728478 1.2861144493 0.2369690132 0.7500000000 0.0281899546 10.8767100223 5.4185728478 1.2765046357 0.7642182623 0.7500000000 0.0282487007 9.8631648507 1.8061909493 33.7723777577 0.6968852609 0.2500000000 0.7374328121 5.7464246047 1.8061909493 35.1862851608 0.4078610049 0.2500000000 0.7681439924 10.3501231379 5.4185728478 36.5013646278 0.7314177758 0.7500000000 0.7970101960 3.6908463989 5.4185728478 36.6801825346 0.2636386361 0.7500000000 0.8006746782 -0.1413296162 5.4185728478 38.9778393053 -0.0052904203 0.7500000000 0.8506838114 7.1721766231 5.4185728478 39.6275255773 0.5085455662 0.7500000000 0.8651247826 -0.0803951621 1.8061909493 41.6178908580 -0.0006957802 0.2500000000 0.9083049485 7.0278725659 1.8061909493 42.1935783125 0.4987138209 0.2500000000 0.9211235587 10.7865821302 1.8061909493 44.5098294922 0.7630309868 0.2500000000 0.9718100454 3.2810174599 1.8061909493 44.5194393058 0.2357817377 0.2500000000 0.9717512993 -- max. stress : 0.0000088877 -- -- force acting on the unit cell -- a_vector 0.0000194217 0.0000000000 0.0000108207 b_vector -0.0000000000 -0.0000642115 0.0000000000 c_vector 0.0000346425 -0.0000000000 -0.0000489364 !** WARNING dx dot dg is negative for history 4 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0002328188 -0.0000000000 -0.0001096607 b_vector -0.0000000000 0.0000842863 -0.0000000000 c_vector -0.0003541790 -0.0000000000 -0.0040657101 max: 0.0040657101 -- new lattice -- a_vector 14.2351013065 -0.0000000000 -0.0234411642 b_vector -0.0000000000 7.2248480833 -0.0000000000 c_vector -0.0779608221 0.0000000000 45.8152097349 -- new cps and pos -- 4.2943990649 5.4186360625 12.0224654219 0.3031147391 0.7500000000 0.2625671879 8.4110828979 5.4186360625 10.6086511871 0.5921389951 0.7500000000 0.2318560076 3.8074699186 1.8062120208 9.2937245630 0.2685822242 0.2500000000 0.2029898040 10.4666390477 1.8062120208 9.1148702580 0.7363613639 0.2500000000 0.1993253218 0.0636688567 1.8062120208 6.8408284832 0.0052904203 0.2500000000 0.1493161886 6.9853886693 1.8062120208 6.1678161074 0.4914544338 0.2500000000 0.1348752174 0.0027558805 5.4186360625 4.2010117053 0.0006957802 0.7500000000 0.0916950515 7.1297102710 5.4186360625 3.6019899689 0.5012861791 0.7500000000 0.0788764413 3.3710801969 5.4186360625 1.2859738509 0.2369690132 0.7500000000 0.0281899546 10.8765220928 5.4186360625 1.2763059799 0.7642182623 0.7500000000 0.0282487007 9.8627414195 1.8062120208 33.7693031487 0.6968852609 0.2500000000 0.7374328121 5.7460575865 1.8062120208 35.1831173836 0.4078610049 0.2500000000 0.7681439924 10.3496705658 5.4186360625 36.4980440076 0.7314177758 0.7500000000 0.7970101960 3.6905014367 5.4186360625 36.6768983127 0.2636386361 0.7500000000 0.8006746782 -0.1416296789 5.4186360625 38.9743812516 -0.0052904203 0.7500000000 0.8506838114 7.1717518151 5.4186360625 39.6239524632 0.5085455662 0.7500000000 0.8651247826 -0.0807167026 1.8062120208 41.6141980296 -0.0006957802 0.2500000000 0.9083049485 7.0274302134 1.8062120208 42.1897786018 0.4987138209 0.2500000000 0.9211235587 10.7860602875 1.8062120208 44.5057947198 0.7630309868 0.2500000000 0.9718100454 3.2806183916 1.8062120208 44.5154625907 0.2357817377 0.2500000000 0.9717512993 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4414 0.0000 0.0002 14.2351 -0.0000 -0.0780 0.0000 0.8697 0.0000 -0.0000 7.2248 0.0000 0.0008 -0.0000 0.1371 -0.0234 -0.0000 45.8152 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.23512 a2= 7.22485 a3= 45.81528 a.u. a = 90.00000 b = 90.19185 g = 90.00000 deg. axis angle 19.14166 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4414 0.0000 0.0002 14.2351 -0.0000 -0.0780 0.0000 0.8697 0.0000 -0.0000 7.2248 0.0000 0.0008 -0.0000 0.1371 -0.0234 -0.0000 45.8152 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.294399065 5.418636062 12.022465422 0.000000000 2 8.411082898 5.418636062 10.608651187 0.000000000 3 3.807469919 1.806212021 9.293724563 0.000000000 4 10.466639048 1.806212021 9.114870258 0.000000000 5 0.063668857 1.806212021 6.840828483 0.000000000 6 6.985388669 1.806212021 6.167816107 0.000000000 7 0.002755880 5.418636062 4.201011705 0.000000000 8 7.129710271 5.418636062 3.601989969 0.000000000 9 3.371080197 5.418636062 1.285973851 0.000000000 10 10.876522093 5.418636062 1.276305980 0.000000000 11 9.862741419 1.806212021 33.769303149 0.000000000 12 5.746057586 1.806212021 35.183117384 0.000000000 13 10.349670566 5.418636062 36.498044008 0.000000000 14 3.690501437 5.418636062 36.676898313 0.000000000 15 -0.141629679 5.418636062 38.974381252 0.000000000 16 7.171751815 5.418636062 39.623952463 0.000000000 17 -0.080716703 1.806212021 41.614198030 0.000000000 18 7.027430213 1.806212021 42.189778602 0.000000000 19 10.786060288 1.806212021 44.505794720 0.000000000 20 3.280618392 1.806212021 44.515462591 0.000000000 === Symmetrized internal coordinates === 1 0.303114739 0.750000000 0.262567188 2 0.592138995 0.750000000 0.231856008 3 0.268582224 0.250000000 0.202989804 4 0.736361364 0.250000000 0.199325322 5 0.005290420 0.250000000 0.149316189 6 0.491454434 0.250000000 0.134875217 7 0.000695780 0.750000000 0.091695051 8 0.501286179 0.750000000 0.078876441 9 0.236969013 0.750000000 0.028189955 10 0.764218262 0.750000000 0.028248701 11 0.696885261 0.250000000 0.737432812 12 0.407861005 0.250000000 0.768143992 13 0.731417776 0.750000000 0.797010196 14 0.263638636 0.750000000 0.800674678 15 -0.005290420 0.750000000 0.850683811 16 0.508545566 0.750000000 0.865124783 17 -0.000695780 0.250000000 0.908304949 18 0.498713821 0.250000000 0.921123559 19 0.763030987 0.250000000 0.971810045 20 0.235781738 0.250000000 0.971751299 === Lattice parameters === a ,b ,c = 14.23512061 7.22484808 45.81527607 Bohr alpha,beta,gamma = 90.00000000 90.19184625 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 3.6124 0.0000 1.0000 0.0000 0.5000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 3.6124 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 59 KNXP,KNYP,KNZP = 19 10 59 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 59 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5105 40713 40713 !pwBS kgp_reduced = 40713 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40713 !kgp = 40713 !kgp_reduced = 40713 !|| ista_kngp, iend_kngp = 1, 2036, mp_kngp = 2036, kngp = 40713 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 792 n_rGpv = 19 10 59 mmdim = 38 20 118 !pwBS: g_list size = 38 20 118 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 136934272 97004224 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 97006592 99159680 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3261 0.0684 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1087 0.0684 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5132 5132 6329 !# JJT(=sum(iba)) = 10198 MEAN GRV = 3.99984218 !# pwbs kg_gamma = 0 ! iba( 1) = 5066, nbase( 5066, 1) = 6329 ! iba( 2) = 5132, nbase( 5132, 2) = 5737 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2036, mp_kgpm = 2036, kgpm = 40713 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5066 <> !|| ik = 2 iba( 2) = 5132 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002026338678 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2026338678D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40713 newldg = 13539 Ewald sum = 0.208403157808D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 14 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.88000 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 15 m_ES_Vnonlocal_W 0.03900 8 3 4 11 betar_dot_Psi 0.03600 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03100 42 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01500 1 7 8 16 evolve_WFs_in_subspace 0.01300 2 8 9 4 m_PP_local_part 0.01300 1 9 10 12 energy_eigen_values 0.00900 4 10 11 10 modified_gram_schmidt 0.00700 4 11 12 22 m_CD_softpart 0.00700 1 12 13 25 m_CD_mix_pulay 0.00100 1 13 14 30 m_CD_wd_chgq 0.00100 1 14 <> ---- iteration(total, unitcell, ionic, elelctronic) = 5462 140 1 1 ---- TOTAL ENERGY FOR 5462 -TH ITER= -48.072005185242 edel = 0.305334D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.558943182531 HA= 216.270576426622 XC= -21.859020008688 LO= -519.665030151748 NL= 17.219895587843 EW= 208.403157808240 PC= 0.000000000000 EN= -0.000528030042 PHYSICALLY CORRECT ENERGY = -48.071741170221 ### Warning(4202): Number of <> = 1469, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 5462) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06100 23.28 6 1 2 17 decide_correction_vector 0.05500 20.99 6 2 3 15 m_ES_Vnonlocal_W 0.04300 16.41 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04000 15.27 54 4 5 20 prepare_Hloc_phi 0.03700 14.12 6 5 6 11 betar_dot_Psi 0.03000 11.45 10 6 7 8 m_XC_cal_potential 0.02400 9.16 2 7 8 16 evolve_WFs_in_subspace 0.01300 4.96 2 8 9 22 m_CD_softpart 0.00700 2.67 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.29 6 10 Total cputime of ( 5462 )-th iteration 0.26200 / 1186.117 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5463 140 1 2 ---- TOTAL ENERGY FOR 5463 -TH ITER= -76.136831723472 edel = -0.280648D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.726130610235 HA= 300.146182579232 XC= -24.231970677517 LO= -613.832210894551 NL= 20.652391797185 EW= 208.403157808240 PC= 0.000000000000 EN= -0.000512946297 PHYSICALLY CORRECT ENERGY = -76.136575250324 ### Warning(4202): Number of <> = 106, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5464 140 1 3 ---- TOTAL ENERGY FOR 5464 -TH ITER= -77.797004524593 edel = -0.166017D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.643927904973 HA= 299.854188449487 XC= -24.370392661642 LO= -612.929431813067 NL= 19.601545787416 EW= 208.403157808240 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5465 140 1 4 ---- TOTAL ENERGY FOR 5465 -TH ITER= -78.203778114173 edel = -0.406774D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.199291368299 HA= 297.626603739578 XC= -24.268559557297 LO= -610.045928092676 NL= 18.881656619684 EW= 208.403157808240 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5466 140 1 5 ---- TOTAL ENERGY FOR 5466 -TH ITER= -78.434184005240 edel = -0.230406D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.298888050519 HA= 294.266562770314 XC= -23.947733299111 LO= -605.068622739196 NL= 17.613563403994 EW= 208.403157808240 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5467 140 1 6 ---- TOTAL ENERGY FOR 5467 -TH ITER= -78.458065457215 edel = -0.238815D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.322114546243 HA= 293.799646449445 XC= -23.953829527612 LO= -604.630916638128 NL= 17.601761904597 EW= 208.403157808240 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5468 140 1 7 ---- TOTAL ENERGY FOR 5468 -TH ITER= -78.521955571352 edel = -0.638901D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.289623627518 HA= 291.452123808283 XC= -23.943279662553 LO= -602.204519256029 NL= 17.480938103189 EW= 208.403157808240 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5469 140 1 8 ---- TOTAL ENERGY FOR 5469 -TH ITER= -78.542516453753 edel = -0.205609D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.220873381873 HA= 290.487797544692 XC= -23.918198624071 LO= -601.158112162583 NL= 17.421965598097 EW= 208.403157808240 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 328, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5470 140 1 9 ---- TOTAL ENERGY FOR 5470 -TH ITER= -78.590244106397 edel = -0.477277D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.125280707403 HA= 286.923215505821 XC= -23.881769323599 LO= -597.570310839710 NL= 17.410182035448 EW= 208.403157808240 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1083, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5471 140 1 10 ---- TOTAL ENERGY FOR 5471 -TH ITER= -78.595651335921 edel = -0.540723D-02 : SOLVER = SUBMAT + PKOSUGI KI= 30.105018061670 HA= 286.144227214561 XC= -23.874520087340 LO= -596.772894507266 NL= 17.399360174214 EW= 208.403157808240 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2889, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5472 140 1 11 ---- TOTAL ENERGY FOR 5472 -TH ITER= -78.598117787819 edel = -0.246645D-02 : SOLVER = SUBMAT + RMM3 KI= 30.108816612210 HA= 286.033895518321 XC= -23.874427809061 LO= -596.670301424266 NL= 17.400741506737 EW= 208.403157808240 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3321, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 5472) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.47 8 1 2 11 betar_dot_Psi 0.03000 18.63 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02500 15.53 36 3 4 8 m_XC_cal_potential 0.02400 14.91 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.07 2 5 6 22 m_CD_softpart 0.00700 4.35 1 6 7 10 modified_gram_schmidt 0.00500 3.11 2 7 8 12 energy_eigen_values 0.00400 2.48 2 8 9 25 m_CD_mix_pulay 0.00100 0.62 1 9 Total cputime of ( 5472 )-th iteration 0.16100 / 1188.630 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5473 140 1 12 ---- TOTAL ENERGY FOR 5473 -TH ITER= -78.600779032696 edel = -0.266124D-02 : SOLVER = SUBMAT + RMM3 KI= 30.097056928990 HA= 285.554277330510 XC= -23.869905620426 LO= -596.182364065205 NL= 17.396998585195 EW= 208.403157808240 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3845, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5474 140 1 13 ---- TOTAL ENERGY FOR 5474 -TH ITER= -78.604009300417 edel = -0.323027D-02 : SOLVER = SUBMAT + RMM3 KI= 30.058095563518 HA= 284.508339994375 XC= -23.854020055738 LO= -595.106984958238 NL= 17.387402347426 EW= 208.403157808240 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4476, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5475 140 1 14 ---- TOTAL ENERGY FOR 5475 -TH ITER= -78.604918990687 edel = -0.909690D-03 : SOLVER = SUBMAT + RMM3 KI= 30.043512553640 HA= 284.187732503455 XC= -23.848166702406 LO= -594.764403541437 NL= 17.373248387821 EW= 208.403157808240 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2699, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 5475) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 24.26 8 1 2 11 betar_dot_Psi 0.02700 15.98 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02500 14.79 36 3 4 8 m_XC_cal_potential 0.02400 14.20 2 4 5 16 evolve_WFs_in_subspace 0.01300 7.69 2 5 6 10 modified_gram_schmidt 0.01200 7.10 2 6 7 22 m_CD_softpart 0.00700 4.14 1 7 8 12 energy_eigen_values 0.00400 2.37 2 8 9 25 m_CD_mix_pulay 0.00100 0.59 1 9 Total cputime of ( 5475 )-th iteration 0.16900 / 1189.121 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5476 140 1 15 ---- TOTAL ENERGY FOR 5476 -TH ITER= -78.604906478924 edel = 0.125118D-04 : SOLVER = SUBMAT + RMM3 KI= 30.045361846285 HA= 284.472445017710 XC= -23.848957447974 LO= -595.050079907456 NL= 17.373166204271 EW= 208.403157808240 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2529, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 5476) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.31 8 1 2 11 betar_dot_Psi 0.02800 17.28 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02600 16.05 36 3 4 8 m_XC_cal_potential 0.02400 14.81 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.02 2 5 6 10 modified_gram_schmidt 0.00600 3.70 2 6 7 22 m_CD_softpart 0.00600 3.70 1 7 8 12 energy_eigen_values 0.00400 2.47 2 8 9 25 m_CD_mix_pulay 0.00100 0.62 1 9 Total cputime of ( 5476 )-th iteration 0.16200 / 1189.283 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5477 140 1 16 ---- TOTAL ENERGY FOR 5477 -TH ITER= -78.605248463769 edel = -0.341985D-03 : SOLVER = SUBMAT + RMM3 KI= 30.032587980518 HA= 284.103470341956 XC= -23.844220005961 LO= -594.665872819520 NL= 17.365628230999 EW= 208.403157808240 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5478 140 1 17 ---- TOTAL ENERGY FOR 5478 -TH ITER= -78.605295929678 edel = -0.474659D-04 : SOLVER = SUBMAT + RMM3 KI= 30.030036316490 HA= 284.098290139388 XC= -23.843659221706 LO= -594.656262685999 NL= 17.363141713909 EW= 208.403157808240 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5479 140 1 18 ---- TOTAL ENERGY FOR 5479 -TH ITER= -78.605320063915 edel = -0.241342D-04 : SOLVER = SUBMAT + RMM3 KI= 30.027558965864 HA= 284.037025750525 XC= -23.842678026698 LO= -594.593507131161 NL= 17.363122569315 EW= 208.403157808240 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5480 140 1 19 ---- TOTAL ENERGY FOR 5480 -TH ITER= -78.605335069503 edel = -0.150056D-04 : SOLVER = SUBMAT + RMM3 KI= 30.027237120710 HA= 283.982559051803 XC= -23.842397458613 LO= -594.540912329925 NL= 17.365020738282 EW= 208.403157808240 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5481 140 1 20 ---- TOTAL ENERGY FOR 5481 -TH ITER= -78.605333236234 edel = 0.183327D-05 : SOLVER = SUBMAT + RMM3 KI= 30.025956881111 HA= 283.947010504244 XC= -23.841858148716 LO= -594.503898020420 NL= 17.364297739309 EW= 208.403157808240 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5482 140 1 21 ---- TOTAL ENERGY FOR 5482 -TH ITER= -78.605338922617 edel = -0.568638D-05 : SOLVER = SUBMAT + RMM3 KI= 30.026933792856 HA= 283.977791319646 XC= -23.842245650500 LO= -594.535750937569 NL= 17.364774744710 EW= 208.403157808240 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5483 140 1 22 ---- TOTAL ENERGY FOR 5483 -TH ITER= -78.605339588158 edel = -0.665541D-06 : SOLVER = SUBMAT + RMM3 KI= 30.027079176214 HA= 283.982594630831 XC= -23.842288397408 LO= -594.540683345551 NL= 17.364800539516 EW= 208.403157808240 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5484 140 1 23 ---- TOTAL ENERGY FOR 5484 -TH ITER= -78.605339939488 edel = -0.351330D-06 : SOLVER = SUBMAT + RMM3 KI= 30.027027191483 HA= 283.989408009345 XC= -23.842276357642 LO= -594.547386383306 NL= 17.364729792392 EW= 208.403157808240 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5485 140 1 24 ---- TOTAL ENERGY FOR 5485 -TH ITER= -78.605340054599 edel = -0.115111D-06 : SOLVER = SUBMAT + RMM3 KI= 30.026978028558 HA= 283.989557924652 XC= -23.842261503821 LO= -594.547483931559 NL= 17.364711619330 EW= 208.403157808240 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5486 140 1 25 ---- TOTAL ENERGY FOR 5486 -TH ITER= -78.605340190641 edel = -0.136042D-06 : SOLVER = SUBMAT + RMM3 KI= 30.026817585508 HA= 283.986186225146 XC= -23.842198502070 LO= -594.543967111496 NL= 17.364663804030 EW= 208.403157808240 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5487 140 1 26 ---- TOTAL ENERGY FOR 5487 -TH ITER= -78.605340222386 edel = -0.317449D-07 : SOLVER = SUBMAT + RMM3 KI= 30.026798128407 HA= 283.987100713509 XC= -23.842192174896 LO= -594.544883261887 NL= 17.364678564241 EW= 208.403157808240 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5488 140 1 27 ---- TOTAL ENERGY FOR 5488 -TH ITER= -78.605340245413 edel = -0.230269D-07 : SOLVER = SUBMAT + RMM3 KI= 30.026808635309 HA= 283.987377953247 XC= -23.842195800767 LO= -594.545171448367 NL= 17.364682606926 EW= 208.403157808240 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5489 140 1 28 ---- TOTAL ENERGY FOR 5489 -TH ITER= -78.605340256873 edel = -0.114599D-07 : SOLVER = SUBMAT + RMM3 KI= 30.026825643708 HA= 283.987400059093 XC= -23.842201587057 LO= -594.545215294346 NL= 17.364693113488 EW= 208.403157808240 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5490 140 1 29 ---- TOTAL ENERGY FOR 5490 -TH ITER= -78.605340269095 edel = -0.122223D-07 : SOLVER = SUBMAT + RMM3 KI= 30.026814464917 HA= 283.986986479182 XC= -23.842196675751 LO= -594.544790947139 NL= 17.364688601456 EW= 208.403157808240 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5491 140 1 30 ---- TOTAL ENERGY FOR 5491 -TH ITER= -78.605340271266 edel = -0.217042D-08 : SOLVER = SUBMAT + RMM3 KI= 30.026811776660 HA= 283.986970424701 XC= -23.842195486936 LO= -594.544774008664 NL= 17.364689214733 EW= 208.403157808240 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5492 140 1 31 ---- TOTAL ENERGY FOR 5492 -TH ITER= -78.605340272879 edel = -0.161337D-08 : SOLVER = SUBMAT + RMM3 KI= 30.026813515817 HA= 283.986922444591 XC= -23.842196099277 LO= -594.544728025110 NL= 17.364690082860 EW= 208.403157808240 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1613D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 5492 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 2 8.411083 5.418636 10.608651 0.000170 0.000000 0.000997 0.001011 !forc 2 12 5.746058 1.806212 35.183117 -0.000170 0.000000 -0.000997 0.001011 !forc 3 4 10.466639 1.806212 9.114870 -0.000015 0.000000 0.000857 0.000857 !forc 4 14 3.690501 5.418636 36.676898 0.000015 0.000000 -0.000857 0.000857 !forc 5 1 4.294399 5.418636 12.022465 0.000069 0.000000 0.000830 0.000833 !forc 6 11 9.862741 1.806212 33.769303 -0.000069 0.000000 -0.000830 0.000833 !forc 7 13 10.349671 5.418636 36.498044 0.000027 0.000000 -0.000731 0.000731 !forc 8 3 3.807470 1.806212 9.293725 -0.000027 0.000000 0.000731 0.000731 !forc 9 5 0.063669 1.806212 6.840828 -0.000107 0.000000 0.000550 0.000560 !forc 10 15 -0.141630 5.418636 38.974381 0.000107 0.000000 -0.000550 0.000560 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 40713 newldg = 13539 Ewald sum = 0.208198016331D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 5492) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 19.71 8 1 2 8 m_XC_cal_potential 0.03600 17.31 3 2 3 11 betar_dot_Psi 0.03400 16.35 12 3 4 13 m_ES_WF_in_Rspace(1) 0.03100 14.90 42 4 5 26 m_Force_term_drv_of_flmt 0.01500 7.21 1 5 6 16 evolve_WFs_in_subspace 0.01300 6.25 2 6 7 12 energy_eigen_values 0.01000 4.81 4 7 8 10 modified_gram_schmidt 0.00900 4.33 4 8 9 22 m_CD_softpart 0.00700 3.37 1 9 10 25 m_CD_mix_pulay 0.00200 0.96 1 10 Total cputime of ( 5492 )-th iteration 0.20800 / 1191.918 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5493 140 2 1 ---- TOTAL ENERGY FOR 5493 -TH ITER= -78.605365997079 edel = -0.257242D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.023571486757 HA= 283.781851759564 XC= -23.840841470603 LO= -594.131595322251 NL= 17.363631218551 EW= 208.198016330902 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 5493) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06100 23.37 6 1 2 17 decide_correction_vector 0.05600 21.46 6 2 3 15 m_ES_Vnonlocal_W 0.04200 16.09 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04100 15.71 54 4 5 20 prepare_Hloc_phi 0.03800 14.56 6 5 6 11 betar_dot_Psi 0.03100 11.88 10 6 7 8 m_XC_cal_potential 0.02300 8.81 2 7 8 16 evolve_WFs_in_subspace 0.01200 4.60 2 8 9 22 m_CD_softpart 0.00800 3.07 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.68 6 10 Total cputime of ( 5493 )-th iteration 0.26100 / 1192.180 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5494 140 2 2 ---- TOTAL ENERGY FOR 5494 -TH ITER= -78.605366033825 edel = -0.367459D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.023470168247 HA= 283.773678754521 XC= -23.840808399399 LO= -594.123472273391 NL= 17.363749385294 EW= 208.198016330902 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5495 140 2 3 ---- TOTAL ENERGY FOR 5495 -TH ITER= -78.605366147011 edel = -0.113185D-06 : SOLVER = SUBMAT + RMM3 KI= 30.023527827491 HA= 283.776248900000 XC= -23.840833889886 LO= -594.126116301239 NL= 17.363790985722 EW= 208.198016330902 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 8 Subroutines ( 5495) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.62 8 1 2 11 betar_dot_Psi 0.03000 18.75 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02500 15.63 36 3 4 8 m_XC_cal_potential 0.02200 13.75 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.12 2 5 6 22 m_CD_softpart 0.00700 4.38 1 6 7 12 energy_eigen_values 0.00500 3.12 2 7 8 10 modified_gram_schmidt 0.00400 2.50 2 8 Total cputime of ( 5495 )-th iteration 0.16000 / 1192.602 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5496 140 2 4 ---- TOTAL ENERGY FOR 5496 -TH ITER= -78.605366224008 edel = -0.769970D-07 : SOLVER = SUBMAT + RMM3 KI= 30.023570841920 HA= 283.778960889780 XC= -23.840849078977 LO= -594.128875875965 NL= 17.363810668332 EW= 208.198016330902 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5497 140 2 5 ---- TOTAL ENERGY FOR 5497 -TH ITER= -78.605366280327 edel = -0.563193D-07 : SOLVER = SUBMAT + RMM3 KI= 30.023648954764 HA= 283.784332907799 XC= -23.840878784182 LO= -594.134347405117 NL= 17.363861715507 EW= 208.198016330902 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5498 140 2 6 ---- TOTAL ENERGY FOR 5498 -TH ITER= -78.605366282661 edel = -0.233346D-08 : SOLVER = SUBMAT + RMM3 KI= 30.023643480877 HA= 283.784245317579 XC= -23.840875542863 LO= -594.134257838961 NL= 17.363861969806 EW= 208.198016330902 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5499 140 2 7 ---- TOTAL ENERGY FOR 5499 -TH ITER= -78.605366282907 edel = -0.246104D-09 : SOLVER = SUBMAT + RMM3 KI= 30.023645659871 HA= 283.784371392798 XC= -23.840875904819 LO= -594.134391691409 NL= 17.363867929751 EW= 208.198016330902 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.2461D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.969081786705D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 5499 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 2 8.411678 5.418636 10.612140 0.000128 0.000000 0.000961 0.000969 !forc 2 12 5.745463 1.806212 35.179628 -0.000128 0.000000 -0.000961 0.000969 !forc 3 11 9.862501 1.806212 33.766397 -0.000063 0.000000 -0.000797 0.000799 !forc 4 1 4.294640 5.418636 12.025372 0.000063 0.000000 0.000797 0.000799 !forc 5 4 10.466585 1.806212 9.117869 -0.000024 0.000000 0.000777 0.000777 !forc 6 14 3.690555 5.418636 36.673899 0.000024 0.000000 -0.000777 0.000777 !forc 7 13 10.349766 5.418636 36.495486 0.000003 0.000000 -0.000684 0.000684 !forc 8 3 3.807374 1.806212 9.296282 -0.000003 0.000000 0.000684 0.000684 !forc 9 5 0.063293 1.806212 6.842753 -0.000081 0.000000 0.000560 0.000566 !forc 10 15 -0.141254 5.418636 38.972457 0.000081 0.000000 -0.000560 0.000566 STRESS TENSOR KI 0.0042240931 -0.0000000000 0.0000096011 -0.0000000000 0.0042270087 0.0000000000 0.0000096011 0.0000000000 0.0042926022 STRESS TENSOR G1 -0.0004192656 0.0000000000 -0.0000044644 0.0000000000 -0.0004175418 0.0000000000 -0.0000044644 0.0000000000 -0.0004295131 STRESS TENSOR G2 0.0002970494 -0.0000000000 0.0000029610 -0.0000000000 0.0002969354 -0.0000000000 0.0000029610 -0.0000000000 0.0003032549 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014278801 0.0000000000 -0.0000000000 0.0000000000 -0.0014278801 0.0000000000 -0.0000000000 0.0000000000 -0.0014278801 STRESS TENSOR XC -0.0015500963 0.0000000000 -0.0000015034 0.0000000000 -0.0015484866 0.0000000000 -0.0000015034 0.0000000000 -0.0015541384 STRESS TENSOR LO -0.1216967021 0.0000000000 0.0010879699 0.0000000000 -0.1235875505 0.0000000000 0.0010879699 0.0000000000 0.1172931975 STRESS TENSOR HA 0.0587265164 -0.0000000000 -0.0003641924 -0.0000000000 0.0595180496 -0.0000000000 -0.0003641924 -0.0000000000 -0.0580175369 STRESS TENSOR NL 0.0051693316 -0.0000000000 -0.0000514680 -0.0000000000 0.0051714681 0.0000000000 -0.0000514680 0.0000000000 0.0051373884 STRESS TENSOR EW 0.0551280322 -0.0000000000 -0.0006797060 -0.0000000000 0.0562105145 -0.0000000000 -0.0006797060 -0.0000000000 -0.0671531414 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000011750 0.0000000000 0.0000007012 0.0000000000 -0.0000089962 0.0000000000 0.0000007012 0.0000000000 -0.0000016286 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000011750 0.0000000000 0.0000007012 0.0000000000 -0.0000089962 0.0000000000 0.0000007012 0.0000000000 -0.0000016286 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.29463961 5.41863606 12.02537204 0.3031320 0.7500000 0.2626306 !ion 2 8.41167774 5.41863606 10.61214048 0.5921812 0.7500000 0.2319322 !ion 3 3.80737447 1.80621202 9.29628244 0.2685758 0.2500000 0.2030456 !ion 4 10.46658542 1.80621202 9.11786933 0.7363580 0.2500000 0.1993908 !ion 5 0.06329304 1.80621202 6.84275253 0.0052642 0.2500000 0.1493582 !ion 6 6.98527029 1.80621202 6.16944771 0.4914463 0.2500000 0.1349108 !ion 7 0.00270076 5.41863606 4.20242481 0.0006921 0.7500000 0.0917259 !ion 8 7.12968718 5.41863606 3.60311646 0.5012847 0.7500000 0.0789010 !ion 9 3.37085286 5.41863606 1.28624999 0.2369531 0.7500000 0.0281960 !ion 10 10.87647266 5.41863606 1.27652852 0.7642148 0.7500000 0.0282536 !ion 11 9.86250087 1.80621202 33.76639653 0.6968680 0.2500000 0.7373694 !ion 12 5.74546275 1.80621202 35.17962809 0.4078188 0.2500000 0.7680678 !ion 13 10.34976602 5.41863606 36.49548613 0.7314242 0.7500000 0.7969544 !ion 14 3.69055507 5.41863606 36.67389924 0.2636420 0.7500000 0.8006092 !ion 15 -0.14125386 5.41863606 38.97245721 -0.0052642 0.7500000 0.8506418 !ion 16 7.17187019 5.41863606 39.62232086 0.5085537 0.7500000 0.8650892 !ion 17 -0.08066159 1.80621202 41.61278493 -0.0006921 0.2500000 0.9082741 !ion 18 7.02745330 1.80621202 42.18865211 0.4987153 0.2500000 0.9210990 !ion 19 10.78628763 1.80621202 44.50551858 0.7630469 0.2500000 0.9718040 !ion 20 3.28066783 1.80621202 44.51524005 0.2357852 0.2500000 0.9717464 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05736177 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.005983 0.016818 0.023911 0.071052 0.082506 0.098958 ik = 2 0.029828 0.042757 0.049303 0.098121 0.099344 0.129439 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.08400 3 1 2 15 m_ES_Vnonlocal_W 0.04000 8 2 3 11 betar_dot_Psi 0.03100 10 3 4 13 m_ES_WF_in_Rspace(1) 0.03000 36 4 5 26 m_Force_term_drv_of_flmt 0.01500 1 5 6 16 evolve_WFs_in_subspace 0.01400 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00600 2 8 9 10 modified_gram_schmidt 0.00300 2 9 10 23 m_CD_hardpart 0.00100 1 10 11 28 m_Force_term_Elocal_and_Epc 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303132 0.750000 0.262631 4.2946 5.4186 12.0254 1 1 1 !** 2 0.592181 0.750000 0.231932 8.4117 5.4186 10.6121 1 1 1 !** 3 0.268576 0.250000 0.203046 3.8074 1.8062 9.2963 1 1 1 !** 4 0.736358 0.250000 0.199391 10.4666 1.8062 9.1179 1 1 1 !** 5 0.005264 0.250000 0.149358 0.0633 1.8062 6.8428 1 1 1 !** 6 0.491446 0.250000 0.134911 6.9853 1.8062 6.1694 1 1 1 !** 7 0.000692 0.750000 0.091726 0.0027 5.4186 4.2024 1 1 1 !** 8 0.501285 0.750000 0.078901 7.1297 5.4186 3.6031 1 1 1 !** 9 0.236953 0.750000 0.028196 3.3709 5.4186 1.2862 1 1 1 !** 10 0.764215 0.750000 0.028254 10.8765 5.4186 1.2765 1 1 1 !** 11 0.696868 0.250000 0.737369 9.8625 1.8062 33.7664 1 1 1 !** 12 0.407819 0.250000 0.768068 5.7455 1.8062 35.1796 1 1 1 !** 13 0.731424 0.750000 0.796954 10.3498 5.4186 36.4955 1 1 1 !** 14 0.263642 0.750000 0.800609 3.6906 5.4186 36.6739 1 1 1 !** 15 -0.005264 0.750000 0.850642 -0.1413 5.4186 38.9725 1 1 1 !** 16 0.508554 0.750000 0.865089 7.1719 5.4186 39.6223 1 1 1 !** 17 -0.000692 0.250000 0.908274 -0.0807 1.8062 41.6128 1 1 1 !** 18 0.498715 0.250000 0.921099 7.0275 1.8062 42.1887 1 1 1 !** 19 0.763047 0.250000 0.971804 10.7863 1.8062 44.5055 1 1 1 !** 20 0.235785 0.250000 0.971746 3.2807 1.8062 44.5152 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2351013065 -0.0000000000 -0.0234411642 b_vector -0.0000000000 7.2248480833 -0.0000000000 c_vector -0.0779608221 0.0000000000 45.8152097349 -- stress tensor obtained from iteration_unit_cell 140 -- 0.0000011750 0.0000000000 0.0000007012 0.0000000000 -0.0000089962 0.0000000000 0.0000007012 0.0000000000 -0.0000016286 -- current cps and pos -- 4.2946396120 5.4186360625 12.0253720362 0.3031319848 0.7500000000 0.2626306389 8.4116777381 5.4186360625 10.6121404843 0.5921811992 0.7500000000 0.2319321894 3.8073744674 1.8062120208 9.2962824415 0.2685758246 0.2500000000 0.2030456310 10.4665854155 1.8062120208 9.1178693288 0.7363579548 0.2500000000 0.1993907803 0.0632930425 1.8062120208 6.8427525292 0.0052642497 0.2500000000 0.1493581710 6.9852702918 1.8062120208 6.1694477070 0.4914463129 0.2500000000 0.1349108258 0.0027007644 5.4186360625 4.2024248085 0.0006920773 0.7500000000 0.0917258931 7.1296871838 5.4186360625 3.6031164598 0.5012846919 0.7500000000 0.0789010282 3.3708528562 5.4186360625 1.2862499868 0.2369530757 0.7500000000 0.0281959736 10.8764726574 5.4186360625 1.2765285181 0.7642148162 0.7500000000 0.0282535562 9.8625008724 1.8062120208 33.7663965345 0.6968680152 0.2500000000 0.7373693611 5.7454627463 1.8062120208 35.1796280863 0.4078188008 0.2500000000 0.7680678106 10.3497660170 5.4186360625 36.4954861292 0.7314241754 0.7500000000 0.7969543690 3.6905550689 5.4186360625 36.6738992419 0.2636420452 0.7500000000 0.8006092197 -0.1412538647 5.4186360625 38.9724572057 -0.0052642497 0.7500000000 0.8506418290 7.1718701926 5.4186360625 39.6223208637 0.5085536871 0.7500000000 0.8650891742 -0.0806615865 1.8062120208 41.6127849264 -0.0006920773 0.2500000000 0.9082741069 7.0274533006 1.8062120208 42.1886521109 0.4987153081 0.2500000000 0.9210989718 10.7862876282 1.8062120208 44.5055185839 0.7630469243 0.2500000000 0.9718040264 3.2806678270 1.8062120208 44.5152400526 0.2357851838 0.2500000000 0.9717464438 -- max. stress : 0.0000089962 -- -- force acting on the unit cell -- a_vector 0.0000167103 0.0000000000 0.0000100204 b_vector -0.0000000000 -0.0000649965 0.0000000000 c_vector 0.0000320360 -0.0000000000 -0.0000746708 !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0004003960 -0.0000000000 -0.0001899865 b_vector -0.0000000000 0.0001958540 -0.0000000000 c_vector -0.0006133618 -0.0000000000 -0.0066379384 max: 0.0066379384 -- new lattice -- a_vector 14.2347009105 -0.0000000000 -0.0236311506 b_vector -0.0000000000 7.2250439373 -0.0000000000 c_vector -0.0785741840 0.0000000000 45.8085717964 -- new cps and pos -- 4.2943571515 5.4187829530 12.0235711192 0.3031319848 0.7500000000 0.2626306389 8.4112983728 5.4187829530 10.6104884263 0.5921811992 0.7500000000 0.2319321894 3.8071423903 1.8062609843 9.2948836114 0.2685758246 0.2500000000 0.2030456310 10.4661682820 1.8062609843 9.1164058870 0.7363579548 0.2500000000 0.1993907803 0.0631993241 1.8062609843 6.8417600987 0.0052642497 0.2500000000 0.1493581710 6.9849907695 1.8062609843 6.1684588091 0.4914463129 0.2500000000 0.1349108258 0.0026442261 5.4187829530 4.2018158061 0.0006920773 0.7500000000 0.0917258931 7.1294380765 5.4187829530 3.6024974823 0.5012846919 0.7500000000 0.0789010282 3.3707406868 5.4187829530 1.2860178058 0.2369530757 0.7500000000 0.0281959736 10.8761493392 5.4187829530 1.2761957823 0.7642148162 0.7500000000 0.0282535562 9.8617695750 1.8062609843 33.7613695266 0.6968680152 0.2500000000 0.7373693611 5.7448283538 1.8062609843 35.1744522194 0.4078188008 0.2500000000 0.7680678106 10.3489843363 5.4187829530 36.4900570344 0.7314241754 0.7500000000 0.7969543690 3.6899584446 5.4187829530 36.6685347587 0.2636420452 0.7500000000 0.8006092197 -0.1417735081 5.4187829530 38.9668116977 -0.0052642497 0.7500000000 0.8506418290 7.1711359571 5.4187829530 39.6164818367 0.5085536871 0.7500000000 0.8650891742 -0.0812184101 1.8062609843 41.6067559903 -0.0006920773 0.2500000000 0.9082741069 7.0266886500 1.8062609843 42.1824431635 0.4987153081 0.2500000000 0.9210989718 10.7853860397 1.8062609843 44.4989228400 0.7630469243 0.2500000000 0.9718040264 3.2799773873 1.8062609843 44.5087448635 0.2357851838 0.2500000000 0.9717464438 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4414 0.0000 0.0002 14.2347 -0.0000 -0.0786 0.0000 0.8696 0.0000 -0.0000 7.2250 0.0000 0.0008 -0.0000 0.1372 -0.0236 -0.0000 45.8086 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.23472 a2= 7.22504 a3= 45.80864 a.u. a = 90.00000 b = 90.19339 g = 90.00000 deg. axis angle 19.14340 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4414 0.0000 0.0002 14.2347 -0.0000 -0.0786 0.0000 0.8696 0.0000 -0.0000 7.2250 0.0000 0.0008 -0.0000 0.1372 -0.0236 -0.0000 45.8086 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.294357152 5.418782953 12.023571119 0.000000000 2 8.411298373 5.418782953 10.610488426 0.000000000 3 3.807142390 1.806260984 9.294883611 0.000000000 4 10.466168282 1.806260984 9.116405887 0.000000000 5 0.063199324 1.806260984 6.841760099 0.000000000 6 6.984990769 1.806260984 6.168458809 0.000000000 7 0.002644226 5.418782953 4.201815806 0.000000000 8 7.129438077 5.418782953 3.602497482 0.000000000 9 3.370740687 5.418782953 1.286017806 0.000000000 10 10.876149339 5.418782953 1.276195782 0.000000000 11 9.861769575 1.806260984 33.761369527 0.000000000 12 5.744828354 1.806260984 35.174452219 0.000000000 13 10.348984336 5.418782953 36.490057034 0.000000000 14 3.689958445 5.418782953 36.668534759 0.000000000 15 -0.141773508 5.418782953 38.966811698 0.000000000 16 7.171135957 5.418782953 39.616481837 0.000000000 17 -0.081218410 1.806260984 41.606755990 0.000000000 18 7.026688650 1.806260984 42.182443163 0.000000000 19 10.785386040 1.806260984 44.498922840 0.000000000 20 3.279977387 1.806260984 44.508744864 0.000000000 === Symmetrized internal coordinates === 1 0.303131985 0.750000000 0.262630639 2 0.592181199 0.750000000 0.231932189 3 0.268575825 0.250000000 0.203045631 4 0.736357955 0.250000000 0.199390780 5 0.005264250 0.250000000 0.149358171 6 0.491446313 0.250000000 0.134910826 7 0.000692077 0.750000000 0.091725893 8 0.501284692 0.750000000 0.078901028 9 0.236953076 0.750000000 0.028195974 10 0.764214816 0.750000000 0.028253556 11 0.696868015 0.250000000 0.737369361 12 0.407818801 0.250000000 0.768067811 13 0.731424175 0.750000000 0.796954369 14 0.263642045 0.750000000 0.800609220 15 -0.005264250 0.750000000 0.850641829 16 0.508553687 0.750000000 0.865089174 17 -0.000692077 0.250000000 0.908274107 18 0.498715308 0.250000000 0.921098972 19 0.763046924 0.250000000 0.971804026 20 0.235785184 0.250000000 0.971746444 === Lattice parameters === a ,b ,c = 14.23472053 7.22504394 45.80863918 Bohr alpha,beta,gamma = 90.00000000 90.19339491 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 3.6125 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 3.6125 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 -0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 59 KNXP,KNYP,KNZP = 19 10 59 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 59 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5105 40713 40713 !pwBS kgp_reduced = 40713 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40713 !kgp = 40713 !kgp_reduced = 40713 !|| ista_kngp, iend_kngp = 1, 2036, mp_kngp = 2036, kngp = 40713 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 792 n_rGpv = 19 10 59 mmdim = 38 20 118 !pwBS: g_list size = 38 20 118 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 97034752 98376512 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 99226432 99226560 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3261 0.0684 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1087 0.0684 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5130 5130 6329 !# JJT(=sum(iba)) = 10196 MEAN GRV = 3.99984032 !# pwbs kg_gamma = 0 ! iba( 1) = 5066, nbase( 5066, 1) = 6329 ! iba( 2) = 5130, nbase( 5130, 2) = 5737 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2036, mp_kgpm = 2036, kgpm = 40713 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5066 <> !|| ik = 2 iba( 2) = 5130 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002026634465 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2026634465D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40713 newldg = 13539 Ewald sum = 0.208152209679D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.86500 1 1 2 8 m_XC_cal_potential 0.09600 4 2 3 15 m_ES_Vnonlocal_W 0.04000 8 3 4 11 betar_dot_Psi 0.03700 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03600 42 5 6 2 m_PP_vanderbilt_type 0.01900 2 6 7 26 m_Force_term_drv_of_flmt 0.01500 1 7 8 16 evolve_WFs_in_subspace 0.01400 2 8 9 4 m_PP_local_part 0.01300 1 9 10 12 energy_eigen_values 0.01200 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00600 4 12 13 23 m_CD_hardpart 0.00100 1 13 14 6 m_IS_structure_factor 0.00100 1 14 15 28 m_Force_term_Elocal_and_Epc 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 5500 141 1 1 ---- TOTAL ENERGY FOR 5500 -TH ITER= -47.971498407825 edel = 0.306339D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.251688396528 HA= 212.371783194547 XC= -21.885661517377 LO= -515.337829725398 NL= 17.476311565254 EW= 208.152209678621 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1270, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 5500) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.31 6 1 2 17 decide_correction_vector 0.05500 21.15 6 2 3 15 m_ES_Vnonlocal_W 0.04100 15.77 8 3 4 20 prepare_Hloc_phi 0.04000 15.38 6 4 5 13 m_ES_WF_in_Rspace(1) 0.03900 15.00 54 5 6 11 betar_dot_Psi 0.03000 11.54 10 6 7 8 m_XC_cal_potential 0.02400 9.23 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.00 2 8 9 22 m_CD_softpart 0.00700 2.69 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.31 6 10 Total cputime of ( 5500 )-th iteration 0.26000 / 1194.609 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5501 141 1 2 ---- TOTAL ENERGY FOR 5501 -TH ITER= -75.916626258572 edel = -0.279451D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.635372397769 HA= 304.193690729650 XC= -24.214781564874 LO= -617.329603172534 NL= 20.646485672795 EW= 208.152209678621 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 127, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5502 141 1 3 ---- TOTAL ENERGY FOR 5502 -TH ITER= -77.752866498275 edel = -0.183624D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.599744015781 HA= 301.007996265403 XC= -24.354715296142 LO= -613.789627555807 NL= 19.631526393868 EW= 208.152209678621 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5503 141 1 4 ---- TOTAL ENERGY FOR 5503 -TH ITER= -78.197619361831 edel = -0.444753D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.182802059831 HA= 297.748200337258 XC= -24.259902214326 LO= -609.927336870241 NL= 18.906407647026 EW= 208.152209678621 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5504 141 1 5 ---- TOTAL ENERGY FOR 5504 -TH ITER= -78.432999649545 edel = -0.235380D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.304122509108 HA= 293.965246401842 XC= -23.948732096419 LO= -604.533591597231 NL= 17.627745454533 EW= 208.152209678621 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5505 141 1 6 ---- TOTAL ENERGY FOR 5505 -TH ITER= -78.462989260674 edel = -0.299896D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.304339870648 HA= 293.315908200702 XC= -23.947424416372 LO= -603.877087859671 NL= 17.589065265398 EW= 208.152209678621 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5506 141 1 7 ---- TOTAL ENERGY FOR 5506 -TH ITER= -78.517356389658 edel = -0.543671D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.303007656050 HA= 291.368681916802 XC= -23.947490802129 LO= -601.885765589934 NL= 17.492000750932 EW= 208.152209678621 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5507 141 1 8 ---- TOTAL ENERGY FOR 5507 -TH ITER= -78.536902495556 edel = -0.195461D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.241850022810 HA= 290.512807371568 XC= -23.925291799481 LO= -600.952746611157 NL= 17.434268842082 EW= 208.152209678621 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 319, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5508 141 1 9 ---- TOTAL ENERGY FOR 5508 -TH ITER= -78.582142602176 edel = -0.452401D-01 : SOLVER = SUBMAT + RMM3 KI= 30.148306088450 HA= 287.495940903481 XC= -23.890298634420 LO= -597.897670881572 NL= 17.409370243264 EW= 208.152209678621 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1241, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 5508) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.00 8 1 2 11 betar_dot_Psi 0.03200 20.00 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 18.13 36 3 4 8 m_XC_cal_potential 0.02400 15.00 2 4 5 16 evolve_WFs_in_subspace 0.01200 7.50 2 5 6 22 m_CD_softpart 0.00700 4.38 1 6 7 12 energy_eigen_values 0.00500 3.12 2 7 8 10 modified_gram_schmidt 0.00300 1.88 2 8 9 25 m_CD_mix_pulay 0.00100 0.62 1 9 Total cputime of ( 5508 )-th iteration 0.16000 / 1196.591 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5509 141 1 10 ---- TOTAL ENERGY FOR 5509 -TH ITER= -78.592941256706 edel = -0.107987D-01 : SOLVER = SUBMAT + RMM3 KI= 30.102996548549 HA= 286.131527960972 XC= -23.873769486448 LO= -596.499813550507 NL= 17.393907592108 EW= 208.152209678621 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 203, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5510 141 1 11 ---- TOTAL ENERGY FOR 5510 -TH ITER= -78.591950299840 edel = 0.990957D-03 : SOLVER = SUBMAT + RMM3 KI= 30.125189110874 HA= 286.700913162411 XC= -23.881010392572 LO= -597.099004507472 NL= 17.409752648298 EW= 208.152209678621 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2291, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5511 141 1 12 ---- TOTAL ENERGY FOR 5511 -TH ITER= -78.594343187891 edel = -0.239289D-02 : SOLVER = SUBMAT + RMM3 KI= 30.121727356998 HA= 286.176818155017 XC= -23.878679245879 LO= -596.574123779038 NL= 17.407704646389 EW= 208.152209678621 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3562, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5512 141 1 13 ---- TOTAL ENERGY FOR 5512 -TH ITER= -78.602424929776 edel = -0.808174D-02 : SOLVER = SUBMAT + RMM3 KI= 30.082116772493 HA= 284.902533864368 XC= -23.863286332099 LO= -595.268476504779 NL= 17.392477591619 EW= 208.152209678621 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4335, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5513 141 1 14 ---- TOTAL ENERGY FOR 5513 -TH ITER= -78.604564304078 edel = -0.213937D-02 : SOLVER = SUBMAT + RMM3 KI= 30.061854160569 HA= 284.082719031693 XC= -23.854469443955 LO= -594.431541126451 NL= 17.384663395444 EW= 208.152209678621 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3509, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5514 141 1 15 ---- TOTAL ENERGY FOR 5514 -TH ITER= -78.604877197656 edel = -0.312894D-03 : SOLVER = SUBMAT + RMM3 KI= 30.017708001358 HA= 283.458053558615 XC= -23.838041017789 LO= -593.746975332530 NL= 17.352167914069 EW= 208.152209678621 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2511, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5515 141 1 16 ---- TOTAL ENERGY FOR 5515 -TH ITER= -78.605047066816 edel = -0.169869D-03 : SOLVER = SUBMAT + RMM3 KI= 30.021395151711 HA= 283.585681905238 XC= -23.840155605817 LO= -593.884884392823 NL= 17.360706196255 EW= 208.152209678621 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5516 141 1 17 ---- TOTAL ENERGY FOR 5516 -TH ITER= -78.605296504046 edel = -0.249437D-03 : SOLVER = SUBMAT + RMM3 KI= 30.027974075905 HA= 283.827852280314 XC= -23.842812870803 LO= -594.134724078576 NL= 17.364204410493 EW= 208.152209678621 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5517 141 1 18 ---- TOTAL ENERGY FOR 5517 -TH ITER= -78.605255079153 edel = 0.414249D-04 : SOLVER = SUBMAT + RMM3 KI= 30.030762130550 HA= 283.946899421785 XC= -23.843917394849 LO= -594.257789670620 NL= 17.366580755359 EW= 208.152209678621 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5518 141 1 19 ---- TOTAL ENERGY FOR 5518 -TH ITER= -78.605323379740 edel = -0.683006D-04 : SOLVER = SUBMAT + RMM3 KI= 30.027232443215 HA= 283.825448918160 XC= -23.842361434513 LO= -594.133226121521 NL= 17.365373136298 EW= 208.152209678621 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5519 141 1 20 ---- TOTAL ENERGY FOR 5519 -TH ITER= -78.605332956127 edel = -0.957639D-05 : SOLVER = SUBMAT + RMM3 KI= 30.026774448354 HA= 283.794298918633 XC= -23.842180945748 LO= -594.101549188104 NL= 17.365114132118 EW= 208.152209678621 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5520 141 1 21 ---- TOTAL ENERGY FOR 5520 -TH ITER= -78.605339181224 edel = -0.622510D-05 : SOLVER = SUBMAT + RMM3 KI= 30.025114273241 HA= 283.732707124769 XC= -23.841493537409 LO= -594.038084615683 NL= 17.364207895237 EW= 208.152209678621 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5521 141 1 22 ---- TOTAL ENERGY FOR 5521 -TH ITER= -78.605338381811 edel = 0.799413D-06 : SOLVER = SUBMAT + RMM3 KI= 30.024767497417 HA= 283.714139347714 XC= -23.841358301415 LO= -594.019283390536 NL= 17.364186786387 EW= 208.152209678621 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5522 141 1 23 ---- TOTAL ENERGY FOR 5522 -TH ITER= -78.605339206940 edel = -0.825129D-06 : SOLVER = SUBMAT + RMM3 KI= 30.024763672447 HA= 283.717703815867 XC= -23.841357103389 LO= -594.022817020117 NL= 17.364157749631 EW= 208.152209678621 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5523 141 1 24 ---- TOTAL ENERGY FOR 5523 -TH ITER= -78.605340174176 edel = -0.967236D-06 : SOLVER = SUBMAT + RMM3 KI= 30.025080172456 HA= 283.726814832919 XC= -23.841481402379 LO= -594.032298970129 NL= 17.364335514336 EW= 208.152209678621 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5524 141 1 25 ---- TOTAL ENERGY FOR 5524 -TH ITER= -78.605340600982 edel = -0.426806D-06 : SOLVER = SUBMAT + RMM3 KI= 30.025300150877 HA= 283.736336837469 XC= -23.841564024324 LO= -594.042030454020 NL= 17.364407210394 EW= 208.152209678621 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 5524) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04200 24.85 8 1 2 11 betar_dot_Psi 0.03000 17.75 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 16.57 36 3 4 8 m_XC_cal_potential 0.02400 14.20 2 4 5 16 evolve_WFs_in_subspace 0.01300 7.69 2 5 6 10 modified_gram_schmidt 0.01200 7.10 2 6 7 22 m_CD_softpart 0.00700 4.14 1 7 8 12 energy_eigen_values 0.00600 3.55 2 8 9 25 m_CD_mix_pulay 0.00200 1.18 1 9 Total cputime of ( 5524 )-th iteration 0.16900 / 1199.170 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5525 141 1 26 ---- TOTAL ENERGY FOR 5525 -TH ITER= -78.605340615221 edel = -0.142388D-07 : SOLVER = SUBMAT + RMM3 KI= 30.025479903952 HA= 283.747467189484 XC= -23.841635629668 LO= -594.053338893072 NL= 17.364477135463 EW= 208.152209678621 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 5525) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03900 24.38 8 1 2 11 betar_dot_Psi 0.03000 18.75 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02500 15.63 36 3 4 8 m_XC_cal_potential 0.02400 15.00 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.12 2 5 6 22 m_CD_softpart 0.00700 4.38 1 6 7 12 energy_eigen_values 0.00500 3.12 2 7 8 10 modified_gram_schmidt 0.00300 1.88 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 10 25 m_CD_mix_pulay 0.00100 0.62 1 10 Total cputime of ( 5525 )-th iteration 0.16000 / 1199.330 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5526 141 1 27 ---- TOTAL ENERGY FOR 5526 -TH ITER= -78.605340734129 edel = -0.118908D-06 : SOLVER = SUBMAT + RMM3 KI= 30.025334196896 HA= 283.742470799016 XC= -23.841577316095 LO= -594.048183921391 NL= 17.364405828824 EW= 208.152209678621 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5527 141 1 28 ---- TOTAL ENERGY FOR 5527 -TH ITER= -78.605340769088 edel = -0.349592D-07 : SOLVER = SUBMAT + RMM3 KI= 30.025274436520 HA= 283.740842384001 XC= -23.841554009747 LO= -594.046494190210 NL= 17.364380931727 EW= 208.152209678621 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5528 141 1 29 ---- TOTAL ENERGY FOR 5528 -TH ITER= -78.605340772569 edel = -0.348101D-08 : SOLVER = SUBMAT + RMM3 KI= 30.025277909153 HA= 283.740814441430 XC= -23.841554676338 LO= -594.046475091948 NL= 17.364386966513 EW= 208.152209678621 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5529 141 1 30 ---- TOTAL ENERGY FOR 5529 -TH ITER= -78.605340785192 edel = -0.126236D-07 : SOLVER = SUBMAT + RMM3 KI= 30.025276732876 HA= 283.740707861699 XC= -23.841554360198 LO= -594.046368486254 NL= 17.364387788064 EW= 208.152209678621 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5530 141 1 31 ---- TOTAL ENERGY FOR 5530 -TH ITER= -78.605340789103 edel = -0.391057D-08 : SOLVER = SUBMAT + RMM3 KI= 30.025264635288 HA= 283.740140332042 XC= -23.841549979147 LO= -594.045796740011 NL= 17.364391284104 EW= 208.152209678621 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5531 141 1 32 ---- TOTAL ENERGY FOR 5531 -TH ITER= -78.605340790849 edel = -0.174634D-08 : SOLVER = SUBMAT + RMM3 KI= 30.025259367040 HA= 283.739706533631 XC= -23.841547870765 LO= -594.045360044594 NL= 17.364391545217 EW= 208.152209678621 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1746D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.982979605349D-03 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 5531 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 2 8.411298 5.418783 10.610488 0.000138 0.000000 0.000973 0.000983 !forc 2 12 5.744828 1.806261 35.174452 -0.000138 0.000000 -0.000973 0.000983 !forc 3 11 9.861770 1.806261 33.761370 -0.000064 0.000000 -0.000817 0.000819 !forc 4 1 4.294357 5.418783 12.023571 0.000064 0.000000 0.000817 0.000819 !forc 5 4 10.466168 1.806261 9.116406 -0.000019 0.000000 0.000807 0.000807 !forc 6 14 3.689958 5.418783 36.668535 0.000019 0.000000 -0.000807 0.000807 !forc 7 13 10.348984 5.418783 36.490057 0.000006 0.000000 -0.000704 0.000704 !forc 8 3 3.807142 1.806261 9.294884 -0.000006 0.000000 0.000704 0.000704 !forc 9 5 0.063199 1.806261 6.841760 -0.000088 0.000000 0.000556 0.000562 !forc 10 15 -0.141774 5.418783 38.966812 0.000088 0.000000 -0.000556 0.000562 STRESS TENSOR KI 0.0042248845 0.0000000000 0.0000096319 0.0000000000 0.0042277122 -0.0000000000 0.0000096319 -0.0000000000 0.0042936526 STRESS TENSOR G1 -0.0004193092 -0.0000000000 -0.0000044632 -0.0000000000 -0.0004175869 0.0000000000 -0.0000044632 0.0000000000 -0.0004295758 STRESS TENSOR G2 0.0002970829 0.0000000000 0.0000029601 0.0000000000 0.0002969702 -0.0000000000 0.0000029601 -0.0000000000 0.0003033014 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014281384 -0.0000000000 0.0000000000 -0.0000000000 -0.0014281384 0.0000000000 -0.0000000000 0.0000000000 -0.0014281384 STRESS TENSOR XC -0.0015503648 -0.0000000000 -0.0000015031 -0.0000000000 -0.0015487551 0.0000000000 -0.0000015031 0.0000000000 -0.0015544128 STRESS TENSOR LO -0.1216966564 -0.0000000000 0.0010909909 -0.0000000000 -0.1235870785 0.0000000000 0.0010909909 0.0000000000 0.1172929811 STRESS TENSOR HA 0.0587258182 0.0000000000 -0.0003657095 0.0000000000 0.0595172918 -0.0000000000 -0.0003657095 -0.0000000000 -0.0580169301 STRESS TENSOR NL 0.0051702649 0.0000000000 -0.0000514773 0.0000000000 0.0051723896 -0.0000000000 -0.0000514773 -0.0000000000 0.0051382648 STRESS TENSOR EW 0.0551274323 0.0000000000 -0.0006811938 0.0000000000 0.0562094962 -0.0000000000 -0.0006811938 -0.0000000000 -0.0671547962 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000013787 -0.0000000000 0.0000007391 -0.0000000000 -0.0000089438 0.0000000000 0.0000007391 0.0000000000 -0.0000012406 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000013787 -0.0000000000 0.0000007391 -0.0000000000 -0.0000089438 0.0000000000 0.0000007391 0.0000000000 -0.0000012406 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.29435715 5.41878295 12.02357112 0.3031320 0.7500000 0.2626306 !ion 2 8.41129837 5.41878295 10.61048843 0.5921812 0.7500000 0.2319322 !ion 3 3.80714239 1.80626098 9.29488361 0.2685758 0.2500000 0.2030456 !ion 4 10.46616828 1.80626098 9.11640589 0.7363580 0.2500000 0.1993908 !ion 5 0.06319932 1.80626098 6.84176010 0.0052642 0.2500000 0.1493582 !ion 6 6.98499077 1.80626098 6.16845881 0.4914463 0.2500000 0.1349108 !ion 7 0.00264423 5.41878295 4.20181581 0.0006921 0.7500000 0.0917259 !ion 8 7.12943808 5.41878295 3.60249748 0.5012847 0.7500000 0.0789010 !ion 9 3.37074069 5.41878295 1.28601781 0.2369531 0.7500000 0.0281960 !ion 10 10.87614934 5.41878295 1.27619578 0.7642148 0.7500000 0.0282536 !ion 11 9.86176958 1.80626098 33.76136953 0.6968680 0.2500000 0.7373694 !ion 12 5.74482835 1.80626098 35.17445222 0.4078188 0.2500000 0.7680678 !ion 13 10.34898434 5.41878295 36.49005703 0.7314242 0.7500000 0.7969544 !ion 14 3.68995844 5.41878295 36.66853476 0.2636420 0.7500000 0.8006092 !ion 15 -0.14177351 5.41878295 38.96681170 -0.0052642 0.7500000 0.8506418 !ion 16 7.17113596 5.41878295 39.61648184 0.5085537 0.7500000 0.8650892 !ion 17 -0.08121841 1.80626098 41.60675599 -0.0006921 0.2500000 0.9082741 !ion 18 7.02668865 1.80626098 42.18244316 0.4987153 0.2500000 0.9210990 !ion 19 10.78538604 1.80626098 44.49892284 0.7630469 0.2500000 0.9718040 !ion 20 3.27997739 1.80626098 44.50874486 0.2357852 0.2500000 0.9717464 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.06583087 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.006007 0.016853 0.023951 0.071085 0.082546 0.098996 ik = 2 0.029865 0.042799 0.049343 0.098156 0.099370 0.129839 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.04000 8 2 3 11 betar_dot_Psi 0.03100 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02800 36 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01400 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00500 2 8 9 10 modified_gram_schmidt 0.00300 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 23 m_CD_hardpart 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303132 0.750000 0.262631 4.2944 5.4188 12.0236 1 1 1 !** 2 0.592181 0.750000 0.231932 8.4113 5.4188 10.6105 1 1 1 !** 3 0.268576 0.250000 0.203046 3.8071 1.8063 9.2949 1 1 1 !** 4 0.736358 0.250000 0.199391 10.4662 1.8063 9.1164 1 1 1 !** 5 0.005264 0.250000 0.149358 0.0632 1.8063 6.8418 1 1 1 !** 6 0.491446 0.250000 0.134911 6.9850 1.8063 6.1685 1 1 1 !** 7 0.000692 0.750000 0.091726 0.0026 5.4188 4.2018 1 1 1 !** 8 0.501285 0.750000 0.078901 7.1294 5.4188 3.6025 1 1 1 !** 9 0.236953 0.750000 0.028196 3.3707 5.4188 1.2860 1 1 1 !** 10 0.764215 0.750000 0.028254 10.8761 5.4188 1.2762 1 1 1 !** 11 0.696868 0.250000 0.737369 9.8618 1.8063 33.7614 1 1 1 !** 12 0.407819 0.250000 0.768068 5.7448 1.8063 35.1745 1 1 1 !** 13 0.731424 0.750000 0.796954 10.3490 5.4188 36.4901 1 1 1 !** 14 0.263642 0.750000 0.800609 3.6900 5.4188 36.6685 1 1 1 !** 15 -0.005264 0.750000 0.850642 -0.1418 5.4188 38.9668 1 1 1 !** 16 0.508554 0.750000 0.865089 7.1711 5.4188 39.6165 1 1 1 !** 17 -0.000692 0.250000 0.908274 -0.0812 1.8063 41.6068 1 1 1 !** 18 0.498715 0.250000 0.921099 7.0267 1.8063 42.1824 1 1 1 !** 19 0.763047 0.250000 0.971804 10.7854 1.8063 44.4989 1 1 1 !** 20 0.235785 0.250000 0.971746 3.2800 1.8063 44.5087 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2347009105 -0.0000000000 -0.0236311506 b_vector -0.0000000000 7.2250439373 -0.0000000000 c_vector -0.0785741840 0.0000000000 45.8085717964 -- stress tensor obtained from iteration_unit_cell 141 -- 0.0000013787 -0.0000000000 0.0000007391 -0.0000000000 -0.0000089438 0.0000000000 0.0000007391 0.0000000000 -0.0000012406 -- current cps and pos -- 4.2943571515 5.4187829530 12.0235711192 0.3031319848 0.7500000000 0.2626306389 8.4112983728 5.4187829530 10.6104884263 0.5921811992 0.7500000000 0.2319321894 3.8071423903 1.8062609843 9.2948836114 0.2685758246 0.2500000000 0.2030456310 10.4661682820 1.8062609843 9.1164058870 0.7363579548 0.2500000000 0.1993907803 0.0631993241 1.8062609843 6.8417600987 0.0052642497 0.2500000000 0.1493581710 6.9849907695 1.8062609843 6.1684588091 0.4914463129 0.2500000000 0.1349108258 0.0026442261 5.4187829530 4.2018158061 0.0006920773 0.7500000000 0.0917258931 7.1294380765 5.4187829530 3.6024974823 0.5012846919 0.7500000000 0.0789010282 3.3707406868 5.4187829530 1.2860178058 0.2369530757 0.7500000000 0.0281959736 10.8761493392 5.4187829530 1.2761957823 0.7642148162 0.7500000000 0.0282535562 9.8617695750 1.8062609843 33.7613695266 0.6968680152 0.2500000000 0.7373693611 5.7448283538 1.8062609843 35.1744522194 0.4078188008 0.2500000000 0.7680678106 10.3489843363 5.4187829530 36.4900570344 0.7314241754 0.7500000000 0.7969543690 3.6899584446 5.4187829530 36.6685347587 0.2636420452 0.7500000000 0.8006092197 -0.1417735081 5.4187829530 38.9668116977 -0.0052642497 0.7500000000 0.8506418290 7.1711359571 5.4187829530 39.6164818367 0.5085536871 0.7500000000 0.8650891742 -0.0812184101 1.8062609843 41.6067559903 -0.0006920773 0.2500000000 0.9082741069 7.0266886500 1.8062609843 42.1824431635 0.4987153081 0.2500000000 0.9210989718 10.7853860397 1.8062609843 44.4989228400 0.7630469243 0.2500000000 0.9718040264 3.2799773873 1.8062609843 44.5087448635 0.2357851838 0.2500000000 0.9717464438 -- max. stress : 0.0000089438 -- -- force acting on the unit cell -- a_vector 0.0000196077 0.0000000000 0.0000105495 b_vector -0.0000000000 -0.0000646193 0.0000000000 c_vector 0.0000337465 -0.0000000000 -0.0000568864 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0002716801 -0.0000000000 -0.0001278335 b_vector -0.0000000000 0.0000676929 -0.0000000000 c_vector -0.0004130744 -0.0000000000 -0.0049771832 max: 0.0049771832 -- new lattice -- a_vector 14.2344292305 -0.0000000000 -0.0237589842 b_vector -0.0000000000 7.2251116302 -0.0000000000 c_vector -0.0789872584 0.0000000000 45.8035946132 -- new cps and pos -- 4.2941663106 5.4188337226 12.0222252080 0.3031319848 0.7500000000 0.2626306389 8.4110416837 5.4188337226 10.6092583567 0.5921811992 0.7500000000 0.2319321894 3.8069855506 1.8062779075 9.2938386830 0.2685758246 0.2500000000 0.2030456310 10.4658858650 1.8062779075 9.1153193514 0.7363579548 0.2500000000 0.1993907803 0.0631361979 1.8062779075 6.8410160428 0.0052642497 0.2500000000 0.1493581710 6.9848015251 1.8062779075 6.1677245098 0.4914463129 0.2500000000 0.1349108258 0.0026061484 5.4188337226 4.2013591811 0.0006920773 0.7500000000 0.0917258931 7.1292692955 5.4188337226 3.6020406964 0.5012846919 0.7500000000 0.0789010282 3.3706646643 5.4188337226 1.2858471787 0.2369530757 0.7500000000 0.0281959736 10.8759300465 5.4188337226 1.2759574668 0.7642148162 0.7500000000 0.0282535562 9.8612756615 1.8062779075 33.7576104211 0.6968680152 0.2500000000 0.7373693611 5.7444002884 1.8062779075 35.1705772723 0.4078188008 0.2500000000 0.7680678106 10.3484564215 5.4188337226 36.4859969460 0.7314241754 0.7500000000 0.7969543690 3.6895561071 5.4188337226 36.6645162777 0.2636420452 0.7500000000 0.8006092197 -0.1421234563 5.4188337226 38.9625785704 -0.0052642497 0.7500000000 0.8506418290 7.1706404470 5.4188337226 39.6121111192 0.5085536871 0.7500000000 0.8650891742 -0.0815934068 1.8062779075 41.6022354321 -0.0006920773 0.2500000000 0.9082741069 7.0261726767 1.8062779075 42.1777949326 0.4987153081 0.2500000000 0.9210989718 10.7847773078 1.8062779075 44.4939884503 0.7630469243 0.2500000000 0.9718040264 3.2795119257 1.8062779075 44.5038781622 0.2357851838 0.2500000000 0.9717464438 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4414 0.0000 0.0002 14.2344 -0.0000 -0.0790 0.0000 0.8696 0.0000 -0.0000 7.2251 0.0000 0.0008 -0.0000 0.1372 -0.0238 -0.0000 45.8036 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.23445 a2= 7.22511 a3= 45.80366 a.u. a = 90.00000 b = 90.19444 g = 90.00000 deg. axis angle 19.14473 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4414 0.0000 0.0002 14.2344 -0.0000 -0.0790 0.0000 0.8696 0.0000 -0.0000 7.2251 0.0000 0.0008 -0.0000 0.1372 -0.0238 -0.0000 45.8036 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.294166311 5.418833723 12.022225208 0.000000000 2 8.411041684 5.418833723 10.609258357 0.000000000 3 3.806985551 1.806277908 9.293838683 0.000000000 4 10.465885865 1.806277908 9.115319351 0.000000000 5 0.063136198 1.806277908 6.841016043 0.000000000 6 6.984801525 1.806277908 6.167724510 0.000000000 7 0.002606148 5.418833723 4.201359181 0.000000000 8 7.129269295 5.418833723 3.602040696 0.000000000 9 3.370664664 5.418833723 1.285847179 0.000000000 10 10.875930046 5.418833723 1.275957467 0.000000000 11 9.861275662 1.806277908 33.757610421 0.000000000 12 5.744400288 1.806277908 35.170577272 0.000000000 13 10.348456422 5.418833723 36.485996946 0.000000000 14 3.689556107 5.418833723 36.664516278 0.000000000 15 -0.142123456 5.418833723 38.962578570 0.000000000 16 7.170640447 5.418833723 39.612111119 0.000000000 17 -0.081593407 1.806277908 41.602235432 0.000000000 18 7.026172677 1.806277908 42.177794933 0.000000000 19 10.784777308 1.806277908 44.493988450 0.000000000 20 3.279511926 1.806277908 44.503878162 0.000000000 === Symmetrized internal coordinates === 1 0.303131985 0.750000000 0.262630639 2 0.592181199 0.750000000 0.231932189 3 0.268575825 0.250000000 0.203045631 4 0.736357955 0.250000000 0.199390780 5 0.005264250 0.250000000 0.149358171 6 0.491446313 0.250000000 0.134910826 7 0.000692077 0.750000000 0.091725893 8 0.501284692 0.750000000 0.078901028 9 0.236953076 0.750000000 0.028195974 10 0.764214816 0.750000000 0.028253556 11 0.696868015 0.250000000 0.737369361 12 0.407818801 0.250000000 0.768067811 13 0.731424175 0.750000000 0.796954369 14 0.263642045 0.750000000 0.800609220 15 -0.005264250 0.750000000 0.850641829 16 0.508553687 0.750000000 0.865089174 17 -0.000692077 0.250000000 0.908274107 18 0.498715308 0.250000000 0.921098972 19 0.763046924 0.250000000 0.971804026 20 0.235785184 0.250000000 0.971746444 === Lattice parameters === a ,b ,c = 14.23444906 7.22511163 45.80366272 Bohr alpha,beta,gamma = 90.00000000 90.19443867 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 3.6126 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 3.6126 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 -0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 59 KNXP,KNYP,KNZP = 19 10 59 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 59 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5105 40709 40709 !pwBS kgp_reduced = 40709 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40709 !kgp = 40709 !kgp_reduced = 40709 !|| ista_kngp, iend_kngp = 1, 2036, mp_kngp = 2036, kngp = 40709 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 792 n_rGpv = 19 10 59 mmdim = 38 20 118 !pwBS: g_list size = 38 20 118 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 147474816 99147968 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 99143744 99145152 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3261 0.0684 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1087 0.0684 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5130 5130 6327 !# JJT(=sum(iba)) = 10194 MEAN GRV = 3.99970192 !# pwbs kg_gamma = 0 ! iba( 1) = 5064, nbase( 5064, 1) = 6327 ! iba( 2) = 5130, nbase( 5130, 2) = 5737 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2036, mp_kgpm = 2036, kgpm = 40709 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5064 <> !|| ik = 2 iba( 2) = 5130 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002026874444 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2026874444D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40709 newldg = 13539 Ewald sum = 0.208120249964D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 14 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.88200 1 1 2 8 m_XC_cal_potential 0.08700 4 2 3 15 m_ES_Vnonlocal_W 0.04000 8 3 4 11 betar_dot_Psi 0.03700 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03300 42 5 6 2 m_PP_vanderbilt_type 0.01900 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 16 evolve_WFs_in_subspace 0.01400 2 8 9 4 m_PP_local_part 0.01300 1 9 10 12 energy_eigen_values 0.01100 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00600 4 12 13 25 m_CD_mix_pulay 0.00100 1 13 14 23 m_CD_hardpart 0.00100 1 14 <> ---- iteration(total, unitcell, ionic, elelctronic) = 5532 142 1 1 ---- TOTAL ENERGY FOR 5532 -TH ITER= -48.047197115789 edel = 0.305581D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.272840430441 HA= 212.813033489050 XC= -21.891426131209 LO= -515.832959850861 NL= 17.471064983223 EW= 208.120249963568 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1191, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 5532) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.22 6 1 2 17 decide_correction_vector 0.05600 21.46 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04500 17.24 54 3 4 15 m_ES_Vnonlocal_W 0.04200 16.09 8 4 5 20 prepare_Hloc_phi 0.04000 15.33 6 5 6 11 betar_dot_Psi 0.03100 11.88 10 6 7 8 m_XC_cal_potential 0.02400 9.20 2 7 8 16 evolve_WFs_in_subspace 0.01200 4.60 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00800 3.07 6 9 10 22 m_CD_softpart 0.00800 3.07 1 10 Total cputime of ( 5532 )-th iteration 0.26100 / 1201.648 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5533 142 1 2 ---- TOTAL ENERGY FOR 5533 -TH ITER= -75.923336669530 edel = -0.278761D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.619738820996 HA= 303.945002277981 XC= -24.204283386320 LO= -617.034764544323 NL= 20.630720198568 EW= 208.120249963568 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 95, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5534 142 1 3 ---- TOTAL ENERGY FOR 5534 -TH ITER= -77.743863299465 edel = -0.182053D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.595747889690 HA= 301.085702142854 XC= -24.350323480319 LO= -613.824014257421 NL= 19.628774442164 EW= 208.120249963568 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5535 142 1 4 ---- TOTAL ENERGY FOR 5535 -TH ITER= -78.193512962357 edel = -0.449650D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.184919234842 HA= 297.783406727907 XC= -24.259265651765 LO= -609.928259316372 NL= 18.905436079462 EW= 208.120249963568 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5536 142 1 5 ---- TOTAL ENERGY FOR 5536 -TH ITER= -78.434914854145 edel = -0.241402D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.300358162448 HA= 293.837416399474 XC= -23.947164770997 LO= -604.367731778367 NL= 17.621957169729 EW= 208.120249963568 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5537 142 1 6 ---- TOTAL ENERGY FOR 5537 -TH ITER= -78.465567085671 edel = -0.306522D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.304193533066 HA= 293.184900140350 XC= -23.947376068624 LO= -603.715776681601 NL= 17.588242027570 EW= 208.120249963568 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5538 142 1 7 ---- TOTAL ENERGY FOR 5538 -TH ITER= -78.515160772868 edel = -0.495937D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.305189055143 HA= 291.417194724846 XC= -23.948142525107 LO= -601.901235059730 NL= 17.491583068412 EW= 208.120249963568 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5539 142 1 8 ---- TOTAL ENERGY FOR 5539 -TH ITER= -78.533699033356 edel = -0.185383D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.250832239056 HA= 290.626427719610 XC= -23.928425411119 LO= -601.042182798760 NL= 17.439399254289 EW= 208.120249963568 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 270, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5540 142 1 9 ---- TOTAL ENERGY FOR 5540 -TH ITER= -78.581168618912 edel = -0.474696D-01 : SOLVER = SUBMAT + RMM3 KI= 30.150520466212 HA= 287.526185799721 XC= -23.891218030008 LO= -597.897273641561 NL= 17.410366823155 EW= 208.120249963568 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1259, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 5540) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.00 8 1 2 11 betar_dot_Psi 0.03200 20.00 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 17.50 36 3 4 8 m_XC_cal_potential 0.02400 15.00 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.75 2 5 6 22 m_CD_softpart 0.00700 4.38 1 6 7 12 energy_eigen_values 0.00400 2.50 2 7 8 10 modified_gram_schmidt 0.00300 1.88 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 5540 )-th iteration 0.16000 / 1203.636 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5541 142 1 10 ---- TOTAL ENERGY FOR 5541 -TH ITER= -78.592411052012 edel = -0.112424D-01 : SOLVER = SUBMAT + RMM3 KI= 30.102723613499 HA= 286.087211788967 XC= -23.873837827150 LO= -596.422328157935 NL= 17.393569567039 EW= 208.120249963568 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 244, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5542 142 1 11 ---- TOTAL ENERGY FOR 5542 -TH ITER= -78.591953149777 edel = 0.457902D-03 : SOLVER = SUBMAT + RMM3 KI= 30.126436569732 HA= 286.656308322324 XC= -23.881623638308 LO= -597.024104397884 NL= 17.410780030790 EW= 208.120249963568 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2300, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5543 142 1 12 ---- TOTAL ENERGY FOR 5543 -TH ITER= -78.594461054388 edel = -0.250790D-02 : SOLVER = SUBMAT + RMM3 KI= 30.123777151417 HA= 286.130111598145 XC= -23.879506373877 LO= -596.498026519959 NL= 17.408933126317 EW= 208.120249963568 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3554, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5544 142 1 13 ---- TOTAL ENERGY FOR 5544 -TH ITER= -78.602428974887 edel = -0.796792D-02 : SOLVER = SUBMAT + RMM3 KI= 30.083074722975 HA= 284.861531542370 XC= -23.863752781857 LO= -595.195918994448 NL= 17.392386572506 EW= 208.120249963568 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4330, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5545 142 1 14 ---- TOTAL ENERGY FOR 5545 -TH ITER= -78.604545157041 edel = -0.211618D-02 : SOLVER = SUBMAT + RMM3 KI= 30.062796071165 HA= 284.009988077699 XC= -23.854802259254 LO= -594.327654711580 NL= 17.384877701360 EW= 208.120249963568 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3556, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5546 142 1 15 ---- TOTAL ENERGY FOR 5546 -TH ITER= -78.604867686169 edel = -0.322529D-03 : SOLVER = SUBMAT + RMM3 KI= 30.019472885784 HA= 283.402373909583 XC= -23.838769730726 LO= -593.661099741557 NL= 17.352905027180 EW= 208.120249963568 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2494, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5547 142 1 16 ---- TOTAL ENERGY FOR 5547 -TH ITER= -78.605037932592 edel = -0.170246D-03 : SOLVER = SUBMAT + RMM3 KI= 30.023241392826 HA= 283.561131740238 XC= -23.840903287209 LO= -593.830277696244 NL= 17.361519954230 EW= 208.120249963568 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5548 142 1 17 ---- TOTAL ENERGY FOR 5548 -TH ITER= -78.605277733433 edel = -0.239801D-03 : SOLVER = SUBMAT + RMM3 KI= 30.029826064499 HA= 283.808012528118 XC= -23.843548967114 LO= -594.084669589815 NL= 17.364852267311 EW= 208.120249963568 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5549 142 1 18 ---- TOTAL ENERGY FOR 5549 -TH ITER= -78.605220504323 edel = 0.572291D-04 : SOLVER = SUBMAT + RMM3 KI= 30.032771794961 HA= 283.937341605238 XC= -23.844726468878 LO= -594.218148085109 NL= 17.367290685898 EW= 208.120249963568 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5550 142 1 19 ---- TOTAL ENERGY FOR 5550 -TH ITER= -78.605308772582 edel = -0.882683D-04 : SOLVER = SUBMAT + RMM3 KI= 30.028386527707 HA= 283.793359047465 XC= -23.842852085338 LO= -594.070069182316 NL= 17.365616956332 EW= 208.120249963568 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5551 142 1 20 ---- TOTAL ENERGY FOR 5551 -TH ITER= -78.605318989870 edel = -0.102173D-04 : SOLVER = SUBMAT + RMM3 KI= 30.027904820793 HA= 283.760332303669 XC= -23.842658900666 LO= -594.036545294085 NL= 17.365398116850 EW= 208.120249963568 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5552 142 1 21 ---- TOTAL ENERGY FOR 5552 -TH ITER= -78.605324436676 edel = -0.544681D-05 : SOLVER = SUBMAT + RMM3 KI= 30.026388364493 HA= 283.701346991517 XC= -23.842030461075 LO= -593.975854528979 NL= 17.364575233800 EW= 208.120249963568 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5553 142 1 22 ---- TOTAL ENERGY FOR 5553 -TH ITER= -78.605323629673 edel = 0.807004D-06 : SOLVER = SUBMAT + RMM3 KI= 30.026084683368 HA= 283.682908759504 XC= -23.841909976077 LO= -593.957235384055 NL= 17.364578324021 EW= 208.120249963568 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5554 142 1 23 ---- TOTAL ENERGY FOR 5554 -TH ITER= -78.605324571372 edel = -0.941699D-06 : SOLVER = SUBMAT + RMM3 KI= 30.026108011571 HA= 283.687466907182 XC= -23.841919106438 LO= -593.961777460669 NL= 17.364547113414 EW= 208.120249963568 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5555 142 1 24 ---- TOTAL ENERGY FOR 5555 -TH ITER= -78.605325533193 edel = -0.961821D-06 : SOLVER = SUBMAT + RMM3 KI= 30.026435416219 HA= 283.697148665760 XC= -23.842047246004 LO= -593.971838408525 NL= 17.364726075789 EW= 208.120249963568 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5556 142 1 25 ---- TOTAL ENERGY FOR 5556 -TH ITER= -78.605325941818 edel = -0.408625D-06 : SOLVER = SUBMAT + RMM3 KI= 30.026644115373 HA= 283.706516324245 XC= -23.842125012818 LO= -593.981405293581 NL= 17.364793961395 EW= 208.120249963568 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5557 142 1 26 ---- TOTAL ENERGY FOR 5557 -TH ITER= -78.605325924962 edel = 0.168559D-07 : SOLVER = SUBMAT + RMM3 KI= 30.026791881692 HA= 283.716336134218 XC= -23.842183904495 LO= -593.991370848245 NL= 17.364850848300 EW= 208.120249963568 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5558 142 1 27 ---- TOTAL ENERGY FOR 5558 -TH ITER= -78.605326028108 edel = -0.103145D-06 : SOLVER = SUBMAT + RMM3 KI= 30.026667179519 HA= 283.712064778802 XC= -23.842134032331 LO= -593.986965847344 NL= 17.364791929679 EW= 208.120249963568 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5559 142 1 28 ---- TOTAL ENERGY FOR 5559 -TH ITER= -78.605326076400 edel = -0.482921D-07 : SOLVER = SUBMAT + RMM3 KI= 30.026607929348 HA= 283.710169573475 XC= -23.842110997882 LO= -593.985010699902 NL= 17.364768154993 EW= 208.120249963568 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5560 142 1 29 ---- TOTAL ENERGY FOR 5560 -TH ITER= -78.605326087241 edel = -0.108407D-07 : SOLVER = SUBMAT + RMM3 KI= 30.026607521678 HA= 283.710001370062 XC= -23.842110270050 LO= -593.984843887681 NL= 17.364769215182 EW= 208.120249963568 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5561 142 1 30 ---- TOTAL ENERGY FOR 5561 -TH ITER= -78.605326091977 edel = -0.473651D-08 : SOLVER = SUBMAT + RMM3 KI= 30.026607037409 HA= 283.709838290183 XC= -23.842109930178 LO= -593.984682104319 NL= 17.364770651360 EW= 208.120249963568 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5562 142 1 31 ---- TOTAL ENERGY FOR 5562 -TH ITER= -78.605326096125 edel = -0.414755D-08 : SOLVER = SUBMAT + RMM3 KI= 30.026596252932 HA= 283.709200308942 XC= -23.842105246455 LO= -593.984035386094 NL= 17.364768010983 EW= 208.120249963568 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5563 142 1 32 ---- TOTAL ENERGY FOR 5563 -TH ITER= -78.605326098085 edel = -0.196002D-08 : SOLVER = SUBMAT + RMM3 KI= 30.026596433196 HA= 283.709126890978 XC= -23.842105423007 LO= -593.983963686410 NL= 17.364769723591 EW= 208.120249963568 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1960D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 5563 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 2 8.411042 5.418834 10.609258 0.000147 0.000000 0.000988 0.000999 !forc 2 12 5.744400 1.806278 35.170577 -0.000147 0.000000 -0.000988 0.000999 !forc 3 11 9.861276 1.806278 33.757610 -0.000061 0.000000 -0.000840 0.000842 !forc 4 1 4.294166 5.418834 12.022225 0.000061 0.000000 0.000840 0.000842 !forc 5 4 10.465886 1.806278 9.115319 -0.000012 0.000000 0.000827 0.000827 !forc 6 14 3.689556 5.418834 36.664516 0.000012 0.000000 -0.000827 0.000827 !forc 7 13 10.348456 5.418834 36.485997 0.000015 0.000000 -0.000717 0.000717 !forc 8 3 3.806986 1.806278 9.293839 -0.000015 0.000000 0.000717 0.000717 !forc 9 5 0.063136 1.806278 6.841016 -0.000089 0.000000 0.000558 0.000565 !forc 10 15 -0.142123 5.418834 38.962579 0.000089 0.000000 -0.000558 0.000565 STRESS TENSOR KI 0.0042255241 -0.0000000000 0.0000096558 -0.0000000000 0.0042283121 0.0000000000 0.0000096558 0.0000000000 0.0042944901 STRESS TENSOR G1 -0.0004193473 0.0000000000 -0.0000044629 0.0000000000 -0.0004176247 -0.0000000000 -0.0000044629 -0.0000000000 -0.0004296270 STRESS TENSOR G2 0.0002971117 -0.0000000000 0.0000029598 -0.0000000000 0.0002969991 0.0000000000 0.0000029598 0.0000000000 0.0003033392 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014283478 0.0000000000 0.0000000000 0.0000000000 -0.0014283478 -0.0000000000 0.0000000000 -0.0000000000 -0.0014283478 STRESS TENSOR XC -0.0015505834 0.0000000000 -0.0000015032 0.0000000000 -0.0015489734 -0.0000000000 -0.0000015032 -0.0000000000 -0.0015546356 STRESS TENSOR LO -0.1216987628 0.0000000000 0.0010930185 0.0000000000 -0.1235890832 -0.0000000000 0.0010930185 -0.0000000000 0.1172949025 STRESS TENSOR HA 0.0587264113 -0.0000000000 -0.0003667356 -0.0000000000 0.0595178968 0.0000000000 -0.0003667356 0.0000000000 -0.0580174916 STRESS TENSOR NL 0.0051710158 -0.0000000000 -0.0000514620 -0.0000000000 0.0051731427 0.0000000000 -0.0000514620 0.0000000000 0.0051389805 STRESS TENSOR EW 0.0551279241 -0.0000000000 -0.0006822040 -0.0000000000 0.0562098456 0.0000000000 -0.0006822040 0.0000000000 -0.0671571903 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000015291 0.0000000000 0.0000007694 0.0000000000 -0.0000088593 0.0000000000 0.0000007694 0.0000000000 -0.0000009443 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000015291 0.0000000000 0.0000007694 0.0000000000 -0.0000088593 0.0000000000 0.0000007694 0.0000000000 -0.0000009443 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.29416631 5.41883372 12.02222521 0.3031320 0.7500000 0.2626306 !ion 2 8.41104168 5.41883372 10.60925836 0.5921812 0.7500000 0.2319322 !ion 3 3.80698555 1.80627791 9.29383868 0.2685758 0.2500000 0.2030456 !ion 4 10.46588586 1.80627791 9.11531935 0.7363580 0.2500000 0.1993908 !ion 5 0.06313620 1.80627791 6.84101604 0.0052642 0.2500000 0.1493582 !ion 6 6.98480153 1.80627791 6.16772451 0.4914463 0.2500000 0.1349108 !ion 7 0.00260615 5.41883372 4.20135918 0.0006921 0.7500000 0.0917259 !ion 8 7.12926930 5.41883372 3.60204070 0.5012847 0.7500000 0.0789010 !ion 9 3.37066466 5.41883372 1.28584718 0.2369531 0.7500000 0.0281960 !ion 10 10.87593005 5.41883372 1.27595747 0.7642148 0.7500000 0.0282536 !ion 11 9.86127566 1.80627791 33.75761042 0.6968680 0.2500000 0.7373694 !ion 12 5.74440029 1.80627791 35.17057727 0.4078188 0.2500000 0.7680678 !ion 13 10.34845642 5.41883372 36.48599695 0.7314242 0.7500000 0.7969544 !ion 14 3.68955611 5.41883372 36.66451628 0.2636420 0.7500000 0.8006092 !ion 15 -0.14212346 5.41883372 38.96257857 -0.0052642 0.7500000 0.8506418 !ion 16 7.17064045 5.41883372 39.61211112 0.5085537 0.7500000 0.8650892 !ion 17 -0.08159341 1.80627791 41.60223543 -0.0006921 0.2500000 0.9082741 !ion 18 7.02617268 1.80627791 42.17779493 0.4987153 0.2500000 0.9210990 !ion 19 10.78477731 1.80627791 44.49398845 0.7630469 0.2500000 0.9718040 !ion 20 3.27951193 1.80627791 44.50387816 0.2357852 0.2500000 0.9717464 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.06124668 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.006029 0.016884 0.023986 0.071115 0.082581 0.099029 ik = 2 0.029894 0.042835 0.049377 0.098184 0.099393 0.129605 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.04100 8 2 3 11 betar_dot_Psi 0.03000 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02700 36 4 5 26 m_Force_term_drv_of_flmt 0.01500 1 5 6 16 evolve_WFs_in_subspace 0.01300 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00500 2 8 9 10 modified_gram_schmidt 0.00400 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 30 m_CD_wd_chgq 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303132 0.750000 0.262631 4.2942 5.4188 12.0222 1 1 1 !** 2 0.592181 0.750000 0.231932 8.4110 5.4188 10.6093 1 1 1 !** 3 0.268576 0.250000 0.203046 3.8070 1.8063 9.2938 1 1 1 !** 4 0.736358 0.250000 0.199391 10.4659 1.8063 9.1153 1 1 1 !** 5 0.005264 0.250000 0.149358 0.0631 1.8063 6.8410 1 1 1 !** 6 0.491446 0.250000 0.134911 6.9848 1.8063 6.1677 1 1 1 !** 7 0.000692 0.750000 0.091726 0.0026 5.4188 4.2014 1 1 1 !** 8 0.501285 0.750000 0.078901 7.1293 5.4188 3.6020 1 1 1 !** 9 0.236953 0.750000 0.028196 3.3707 5.4188 1.2858 1 1 1 !** 10 0.764215 0.750000 0.028254 10.8759 5.4188 1.2760 1 1 1 !** 11 0.696868 0.250000 0.737369 9.8613 1.8063 33.7576 1 1 1 !** 12 0.407819 0.250000 0.768068 5.7444 1.8063 35.1706 1 1 1 !** 13 0.731424 0.750000 0.796954 10.3485 5.4188 36.4860 1 1 1 !** 14 0.263642 0.750000 0.800609 3.6896 5.4188 36.6645 1 1 1 !** 15 -0.005264 0.750000 0.850642 -0.1421 5.4188 38.9626 1 1 1 !** 16 0.508554 0.750000 0.865089 7.1706 5.4188 39.6121 1 1 1 !** 17 -0.000692 0.250000 0.908274 -0.0816 1.8063 41.6022 1 1 1 !** 18 0.498715 0.250000 0.921099 7.0262 1.8063 42.1778 1 1 1 !** 19 0.763047 0.250000 0.971804 10.7848 1.8063 44.4940 1 1 1 !** 20 0.235785 0.250000 0.971746 3.2795 1.8063 44.5039 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2344292305 -0.0000000000 -0.0237589842 b_vector -0.0000000000 7.2251116302 -0.0000000000 c_vector -0.0789872584 0.0000000000 45.8035946132 -- stress tensor obtained from iteration_unit_cell 142 -- 0.0000015291 0.0000000000 0.0000007694 0.0000000000 -0.0000088593 0.0000000000 0.0000007694 0.0000000000 -0.0000009443 -- current cps and pos -- 4.2941663106 5.4188337226 12.0222252080 0.3031319848 0.7500000000 0.2626306389 8.4110416837 5.4188337226 10.6092583567 0.5921811992 0.7500000000 0.2319321894 3.8069855506 1.8062779075 9.2938386830 0.2685758246 0.2500000000 0.2030456310 10.4658858650 1.8062779075 9.1153193514 0.7363579548 0.2500000000 0.1993907803 0.0631361979 1.8062779075 6.8410160428 0.0052642497 0.2500000000 0.1493581710 6.9848015251 1.8062779075 6.1677245098 0.4914463129 0.2500000000 0.1349108258 0.0026061484 5.4188337226 4.2013591811 0.0006920773 0.7500000000 0.0917258931 7.1292692955 5.4188337226 3.6020406964 0.5012846919 0.7500000000 0.0789010282 3.3706646643 5.4188337226 1.2858471787 0.2369530757 0.7500000000 0.0281959736 10.8759300465 5.4188337226 1.2759574668 0.7642148162 0.7500000000 0.0282535562 9.8612756615 1.8062779075 33.7576104211 0.6968680152 0.2500000000 0.7373693611 5.7444002884 1.8062779075 35.1705772723 0.4078188008 0.2500000000 0.7680678106 10.3484564215 5.4188337226 36.4859969460 0.7314241754 0.7500000000 0.7969543690 3.6895561071 5.4188337226 36.6645162777 0.2636420452 0.7500000000 0.8006092197 -0.1421234563 5.4188337226 38.9625785704 -0.0052642497 0.7500000000 0.8506418290 7.1706404470 5.4188337226 39.6121111192 0.5085536871 0.7500000000 0.8650891742 -0.0815934068 1.8062779075 41.6022354321 -0.0006920773 0.2500000000 0.9082741069 7.0261726767 1.8062779075 42.1777949326 0.4987153081 0.2500000000 0.9210989718 10.7847773078 1.8062779075 44.4939884503 0.7630469243 0.2500000000 0.9718040264 3.2795119257 1.8062779075 44.5038781622 0.2357851838 0.2500000000 0.9717464438 -- max. stress : 0.0000088593 -- -- force acting on the unit cell -- a_vector 0.0000217470 0.0000000000 0.0000109746 b_vector -0.0000000000 -0.0000640094 0.0000000000 c_vector 0.0000351210 -0.0000000000 -0.0000433138 !** WARNING dx dot dg is negative for history 4 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0001735975 -0.0000000000 -0.0000806993 b_vector -0.0000000000 -0.0000351434 -0.0000000000 c_vector -0.0002612217 -0.0000000000 -0.0037729541 max: 0.0037729541 -- new lattice -- a_vector 14.2342556330 -0.0000000000 -0.0238396835 b_vector -0.0000000000 7.2250764868 -0.0000000000 c_vector -0.0792484800 0.0000000000 45.7998216591 -- new cps and pos -- 4.2940450828 5.4188073651 12.0212098521 0.3031319848 0.7500000000 0.2626306389 8.4108782968 5.4188073651 10.6083354986 0.5921811992 0.7500000000 0.2319321894 3.8068858866 1.8062691217 9.2930509273 0.2685758246 0.2500000000 0.2030456310 10.4657059499 1.8062691217 9.1145076355 0.7363579548 0.2500000000 0.1993907803 0.0630962685 1.8062691217 6.8404520964 0.0052642497 0.2500000000 0.1493581710 6.9846809696 1.8062691217 6.1671758381 0.4914463129 0.2500000000 0.1349108258 0.0025820675 5.4188073651 4.2010130477 0.0006920773 0.7500000000 0.0917258931 7.1291616630 5.4188073651 3.6017025531 0.5012846919 0.7500000000 0.0789010282 3.3706161645 5.4188073651 1.2857216747 0.2369530757 0.7500000000 0.0281959736 10.8757900003 5.4188073651 1.2757891959 0.7642148162 0.7500000000 0.0282535562 9.8609620701 1.8062691217 33.7547721235 0.6968680152 0.2500000000 0.7373693611 5.7441288561 1.8062691217 35.1676464770 0.4078188008 0.2500000000 0.7680678106 10.3481212663 5.4188073651 36.4829310483 0.7314241754 0.7500000000 0.7969543690 3.6893012030 5.4188073651 36.6614743401 0.2636420452 0.7500000000 0.8006092197 -0.1423447485 5.4188073651 38.9593695627 -0.0052642497 0.7500000000 0.8506418290 7.1703261833 5.4188073651 39.6088061375 0.5085536871 0.7500000000 0.8650891742 -0.0818305476 1.8062691217 41.5988086114 -0.0006920773 0.2500000000 0.9082741069 7.0258454899 1.8062691217 42.1742794225 0.4987153081 0.2500000000 0.9210989718 10.7843909884 1.8062691217 44.4902603009 0.7630469243 0.2500000000 0.9718040264 3.2792171527 1.8062691217 44.5001927797 0.2357851838 0.2500000000 0.9717464438 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4414 0.0000 0.0002 14.2343 -0.0000 -0.0792 0.0000 0.8696 0.0000 -0.0000 7.2251 0.0000 0.0008 -0.0000 0.1372 -0.0238 -0.0000 45.7998 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.23428 a2= 7.22508 a3= 45.79989 a.u. a = 90.00000 b = 90.19510 g = 90.00000 deg. axis angle 19.14578 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4414 0.0000 0.0002 14.2343 -0.0000 -0.0792 0.0000 0.8696 0.0000 -0.0000 7.2251 0.0000 0.0008 -0.0000 0.1372 -0.0238 -0.0000 45.7998 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.294045083 5.418807365 12.021209852 0.000000000 2 8.410878297 5.418807365 10.608335499 0.000000000 3 3.806885887 1.806269122 9.293050927 0.000000000 4 10.465705950 1.806269122 9.114507636 0.000000000 5 0.063096268 1.806269122 6.840452096 0.000000000 6 6.984680970 1.806269122 6.167175838 0.000000000 7 0.002582068 5.418807365 4.201013048 0.000000000 8 7.129161663 5.418807365 3.601702553 0.000000000 9 3.370616164 5.418807365 1.285721675 0.000000000 10 10.875790000 5.418807365 1.275789196 0.000000000 11 9.860962070 1.806269122 33.754772124 0.000000000 12 5.744128856 1.806269122 35.167646477 0.000000000 13 10.348121266 5.418807365 36.482931048 0.000000000 14 3.689301203 5.418807365 36.661474340 0.000000000 15 -0.142344749 5.418807365 38.959369563 0.000000000 16 7.170326183 5.418807365 39.608806137 0.000000000 17 -0.081830548 1.806269122 41.598808611 0.000000000 18 7.025845490 1.806269122 42.174279422 0.000000000 19 10.784390988 1.806269122 44.490260301 0.000000000 20 3.279217153 1.806269122 44.500192780 0.000000000 === Symmetrized internal coordinates === 1 0.303131985 0.750000000 0.262630639 2 0.592181199 0.750000000 0.231932189 3 0.268575825 0.250000000 0.203045631 4 0.736357955 0.250000000 0.199390780 5 0.005264250 0.250000000 0.149358171 6 0.491446313 0.250000000 0.134910826 7 0.000692077 0.750000000 0.091725893 8 0.501284692 0.750000000 0.078901028 9 0.236953076 0.750000000 0.028195974 10 0.764214816 0.750000000 0.028253556 11 0.696868015 0.250000000 0.737369361 12 0.407818801 0.250000000 0.768067811 13 0.731424175 0.750000000 0.796954369 14 0.263642045 0.750000000 0.800609220 15 -0.005264250 0.750000000 0.850641829 16 0.508553687 0.750000000 0.865089174 17 -0.000692077 0.250000000 0.908274107 18 0.498715308 0.250000000 0.921098972 19 0.763046924 0.250000000 0.971804026 20 0.235785184 0.250000000 0.971746444 === Lattice parameters === a ,b ,c = 14.23427560 7.22507649 45.79989022 Bohr alpha,beta,gamma = 90.00000000 90.19509959 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 3.6125 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 3.6125 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 59 KNXP,KNYP,KNZP = 19 10 59 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 59 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5105 40693 40693 !pwBS kgp_reduced = 40693 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40693 !kgp = 40693 !kgp_reduced = 40693 !|| ista_kngp, iend_kngp = 1, 2035, mp_kngp = 2035, kngp = 40693 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 792 n_rGpv = 19 10 59 mmdim = 38 20 118 !pwBS: g_list size = 38 20 118 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 144559872 99177216 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 97034560 148495424 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3261 0.0684 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1087 0.0684 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5130 5130 6327 !# JJT(=sum(iba)) = 10194 MEAN GRV = 3.99986047 !# pwbs kg_gamma = 0 ! iba( 1) = 5064, nbase( 5064, 1) = 6327 ! iba( 2) = 5130, nbase( 5130, 2) = 5737 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2035, mp_kgpm = 2035, kgpm = 40693 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5064 <> !|| ik = 2 iba( 2) = 5130 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002027076037 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2027076037D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40693 newldg = 13539 Ewald sum = 0.208098607716D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.88500 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 15 m_ES_Vnonlocal_W 0.04100 8 3 4 11 betar_dot_Psi 0.03600 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03200 42 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01500 1 7 8 4 m_PP_local_part 0.01400 1 8 9 16 evolve_WFs_in_subspace 0.01300 2 9 10 12 energy_eigen_values 0.01000 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00600 4 12 13 25 m_CD_mix_pulay 0.00100 1 13 14 1 m_IS_symm_check_of_pos 0.00100 1 14 15 30 m_CD_wd_chgq 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 5564 143 1 1 ---- TOTAL ENERGY FOR 5564 -TH ITER= -48.006494715719 edel = 0.305988D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.293216039840 HA= 212.639623713190 XC= -21.893480484937 LO= -515.636325958360 NL= 17.491864259024 EW= 208.098607715523 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1041, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 5564) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.31 6 1 2 17 decide_correction_vector 0.05500 21.15 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.15 54 3 4 15 m_ES_Vnonlocal_W 0.04100 15.77 8 4 5 20 prepare_Hloc_phi 0.04000 15.38 6 5 6 11 betar_dot_Psi 0.03100 11.92 10 6 7 8 m_XC_cal_potential 0.02300 8.85 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.00 2 8 9 22 m_CD_softpart 0.00800 3.08 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.31 6 10 Total cputime of ( 5564 )-th iteration 0.26000 / 1208.695 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5565 143 1 2 ---- TOTAL ENERGY FOR 5565 -TH ITER= -75.929594459162 edel = -0.279231D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.630432907655 HA= 303.817530370220 XC= -24.207970171598 LO= -616.891375154857 NL= 20.623179873896 EW= 208.098607715523 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 78, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5566 143 1 3 ---- TOTAL ENERGY FOR 5566 -TH ITER= -77.743946492085 edel = -0.181435D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.601455057453 HA= 301.035082137344 XC= -24.352296285454 LO= -613.756472744846 NL= 19.629677627896 EW= 208.098607715523 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 5566) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06200 22.71 6 1 2 17 decide_correction_vector 0.05400 19.78 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 15.75 54 3 4 15 m_ES_Vnonlocal_W 0.04300 15.75 8 4 5 20 prepare_Hloc_phi 0.04000 14.65 6 5 6 11 betar_dot_Psi 0.03100 11.36 10 6 7 8 m_XC_cal_potential 0.03000 10.99 2 7 8 16 evolve_WFs_in_subspace 0.01300 4.76 2 8 9 22 m_CD_softpart 0.00800 2.93 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.20 6 10 Total cputime of ( 5566 )-th iteration 0.27300 / 1209.229 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5567 143 1 4 ---- TOTAL ENERGY FOR 5567 -TH ITER= -78.195314951572 edel = -0.451368D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.185745544806 HA= 297.727977676889 XC= -24.259884115691 LO= -609.853753532776 NL= 18.905991759677 EW= 208.098607715523 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 5567) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05900 22.61 6 1 2 17 decide_correction_vector 0.05500 21.07 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04500 17.24 54 3 4 15 m_ES_Vnonlocal_W 0.04200 16.09 8 4 5 20 prepare_Hloc_phi 0.03900 14.94 6 5 6 11 betar_dot_Psi 0.03000 11.49 10 6 7 8 m_XC_cal_potential 0.02400 9.20 2 7 8 16 evolve_WFs_in_subspace 0.01300 4.98 2 8 9 22 m_CD_softpart 0.00800 3.07 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.30 6 10 Total cputime of ( 5567 )-th iteration 0.26100 / 1209.489 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5568 143 1 5 ---- TOTAL ENERGY FOR 5568 -TH ITER= -78.433260469075 edel = -0.237946D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.305622211704 HA= 293.881220709752 XC= -23.949225808780 LO= -604.396750168362 NL= 17.627264871088 EW= 208.098607715523 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5569 143 1 6 ---- TOTAL ENERGY FOR 5569 -TH ITER= -78.463804870749 edel = -0.305444D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.306068773281 HA= 293.226373521430 XC= -23.948173341116 LO= -603.735802065688 NL= 17.589120525822 EW= 208.098607715523 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5570 143 1 7 ---- TOTAL ENERGY FOR 5570 -TH ITER= -78.516424515751 edel = -0.526196D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.306470189619 HA= 291.344135463676 XC= -23.948713006213 LO= -601.808924297908 NL= 17.491999419553 EW= 208.098607715523 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5571 143 1 8 ---- TOTAL ENERGY FOR 5571 -TH ITER= -78.535595612268 edel = -0.191711D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.248156018661 HA= 290.517033036439 XC= -23.927564117842 LO= -600.908650550979 NL= 17.436822285930 EW= 208.098607715523 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 296, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5572 143 1 9 ---- TOTAL ENERGY FOR 5572 -TH ITER= -78.581765157804 edel = -0.461695D-01 : SOLVER = SUBMAT + RMM3 KI= 30.150914360272 HA= 287.451861498355 XC= -23.891461917321 LO= -597.802154149427 NL= 17.410467334794 EW= 208.098607715523 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1248, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 5572) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.32 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03000 18.99 36 2 3 11 betar_dot_Psi 0.03000 18.99 10 3 4 8 m_XC_cal_potential 0.02300 14.56 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.86 2 5 6 22 m_CD_softpart 0.00700 4.43 1 6 7 12 energy_eigen_values 0.00500 3.16 2 7 8 10 modified_gram_schmidt 0.00200 1.27 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 5572 )-th iteration 0.15800 / 1210.689 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5573 143 1 10 ---- TOTAL ENERGY FOR 5573 -TH ITER= -78.592568784848 edel = -0.108036D-01 : SOLVER = SUBMAT + RMM3 KI= 30.104464615586 HA= 286.054064774302 XC= -23.874559234483 LO= -596.369761282753 NL= 17.394614626978 EW= 208.098607715523 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 238, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5574 143 1 11 ---- TOTAL ENERGY FOR 5574 -TH ITER= -78.591969864848 edel = 0.598920D-03 : SOLVER = SUBMAT + RMM3 KI= 30.128253127445 HA= 286.637481294222 XC= -23.882293301470 LO= -596.985352933797 NL= 17.411334233228 EW= 208.098607715523 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2266, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5575 143 1 12 ---- TOTAL ENERGY FOR 5575 -TH ITER= -78.594272463287 edel = -0.230260D-02 : SOLVER = SUBMAT + RMM3 KI= 30.124556992378 HA= 286.126699455683 XC= -23.879781555132 LO= -596.472565993853 NL= 17.408210922114 EW= 208.098607715523 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3521, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5576 143 1 13 ---- TOTAL ENERGY FOR 5576 -TH ITER= -78.602262510537 edel = -0.799005D-02 : SOLVER = SUBMAT + RMM3 KI= 30.085499857385 HA= 284.887186859949 XC= -23.864670311134 LO= -595.201830104405 NL= 17.392943472145 EW= 208.098607715523 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4317, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5577 143 1 14 ---- TOTAL ENERGY FOR 5577 -TH ITER= -78.604443719778 edel = -0.218121D-02 : SOLVER = SUBMAT + RMM3 KI= 30.067042094288 HA= 284.063557070884 XC= -23.856460192286 LO= -594.363906897245 NL= 17.386716489058 EW= 208.098607715523 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3590, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5578 143 1 15 ---- TOTAL ENERGY FOR 5578 -TH ITER= -78.604809903923 edel = -0.366184D-03 : SOLVER = SUBMAT + RMM3 KI= 30.019904890463 HA= 283.368474038468 XC= -23.838950201053 LO= -593.605570142560 NL= 17.352723795236 EW= 208.098607715523 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2544, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5579 143 1 16 ---- TOTAL ENERGY FOR 5579 -TH ITER= -78.605000591044 edel = -0.190687D-03 : SOLVER = SUBMAT + RMM3 KI= 30.023935797115 HA= 283.523554494635 XC= -23.841204760382 LO= -593.771414866170 NL= 17.361521028234 EW= 208.098607715523 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 27, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5580 143 1 17 ---- TOTAL ENERGY FOR 5580 -TH ITER= -78.605279433470 edel = -0.278842D-03 : SOLVER = SUBMAT + RMM3 KI= 30.030869827675 HA= 283.781143301521 XC= -23.843972741989 LO= -594.036919669951 NL= 17.364992133751 EW= 208.098607715523 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5581 143 1 18 ---- TOTAL ENERGY FOR 5581 -TH ITER= -78.605226565569 edel = 0.528679D-04 : SOLVER = SUBMAT + RMM3 KI= 30.033723111509 HA= 283.909970186914 XC= -23.845109961990 LO= -594.169806596748 NL= 17.367388979223 EW= 208.098607715523 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5582 143 1 19 ---- TOTAL ENERGY FOR 5582 -TH ITER= -78.605308940051 edel = -0.823745D-04 : SOLVER = SUBMAT + RMM3 KI= 30.029653733680 HA= 283.773824557904 XC= -23.843359538743 LO= -594.029926022998 NL= 17.365890614584 EW= 208.098607715523 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5583 143 1 20 ---- TOTAL ENERGY FOR 5583 -TH ITER= -78.605318696248 edel = -0.975620D-05 : SOLVER = SUBMAT + RMM3 KI= 30.029246712755 HA= 283.742960318346 XC= -23.843198878255 LO= -593.998615046363 NL= 17.365680481747 EW= 208.098607715523 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5584 143 1 21 ---- TOTAL ENERGY FOR 5584 -TH ITER= -78.605324934573 edel = -0.623833D-05 : SOLVER = SUBMAT + RMM3 KI= 30.027674704147 HA= 283.683277194230 XC= -23.842548535159 LO= -593.937177164862 NL= 17.364841151549 EW= 208.098607715523 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5585 143 1 22 ---- TOTAL ENERGY FOR 5585 -TH ITER= -78.605323997736 edel = 0.936837D-06 : SOLVER = SUBMAT + RMM3 KI= 30.027263948495 HA= 283.662283156062 XC= -23.842386649304 LO= -593.915884880043 NL= 17.364792711531 EW= 208.098607715523 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5586 143 1 23 ---- TOTAL ENERGY FOR 5586 -TH ITER= -78.605324819269 edel = -0.821533D-06 : SOLVER = SUBMAT + RMM3 KI= 30.027251819587 HA= 283.665610462449 XC= -23.842383022539 LO= -593.919170934714 NL= 17.364759140425 EW= 208.098607715523 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5587 143 1 24 ---- TOTAL ENERGY FOR 5587 -TH ITER= -78.605325911720 edel = -0.109245D-05 : SOLVER = SUBMAT + RMM3 KI= 30.027605086918 HA= 283.676164169777 XC= -23.842520504140 LO= -593.930128210844 NL= 17.364945831046 EW= 208.098607715523 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 5587) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04300 24.71 8 1 2 11 betar_dot_Psi 0.03900 22.41 10 2 3 13 m_ES_WF_in_Rspace(1) 0.03100 17.82 36 3 4 8 m_XC_cal_potential 0.02400 13.79 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.05 2 5 6 12 energy_eigen_values 0.00700 4.02 2 6 7 22 m_CD_softpart 0.00700 4.02 1 7 8 10 modified_gram_schmidt 0.00200 1.15 2 8 9 23 m_CD_hardpart 0.00100 0.57 1 9 10 25 m_CD_mix_pulay 0.00100 0.57 1 10 Total cputime of ( 5587 )-th iteration 0.17400 / 1213.089 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5588 143 1 25 ---- TOTAL ENERGY FOR 5588 -TH ITER= -78.605326310073 edel = -0.398353D-06 : SOLVER = SUBMAT + RMM3 KI= 30.027797546766 HA= 283.684573593802 XC= -23.842592404021 LO= -593.938723196722 NL= 17.365010434579 EW= 208.098607715523 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 5588) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.16 8 1 2 11 betar_dot_Psi 0.03100 19.50 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 17.61 36 3 4 8 m_XC_cal_potential 0.02400 15.09 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.18 2 5 6 22 m_CD_softpart 0.00700 4.40 1 6 7 12 energy_eigen_values 0.00400 2.52 2 7 8 10 modified_gram_schmidt 0.00200 1.26 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 10 25 m_CD_mix_pulay 0.00100 0.63 1 10 Total cputime of ( 5588 )-th iteration 0.15900 / 1213.248 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5589 143 1 26 ---- TOTAL ENERGY FOR 5589 -TH ITER= -78.605326308272 edel = 0.180081D-08 : SOLVER = SUBMAT + RMM3 KI= 30.027982546546 HA= 283.696042057441 XC= -23.842665676822 LO= -593.950378046441 NL= 17.365085095480 EW= 208.098607715523 PC= 0.000000000000 EN= 0.000000000000 edeltb = 0.1801D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 5589 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 2 8.410878 5.418807 10.608335 0.000214 0.000000 0.001058 0.001079 !forc 2 12 5.744129 1.806269 35.167646 -0.000214 0.000000 -0.001058 0.001079 !forc 3 11 9.860962 1.806269 33.754772 -0.000030 0.000000 -0.000929 0.000930 !forc 4 1 4.294045 5.418807 12.021210 0.000030 0.000000 0.000929 0.000930 !forc 5 4 10.465706 1.806269 9.114508 0.000030 0.000000 0.000879 0.000879 !forc 6 14 3.689301 5.418807 36.661474 -0.000030 0.000000 -0.000879 0.000879 !forc 7 13 10.348121 5.418807 36.482931 0.000061 0.000000 -0.000729 0.000731 !forc 8 3 3.806886 1.806269 9.293051 -0.000061 0.000000 0.000729 0.000731 !forc 9 5 0.063096 1.806269 6.840452 -0.000088 0.000000 0.000575 0.000582 !forc 10 15 -0.142345 5.418807 38.959370 0.000088 0.000000 -0.000575 0.000582 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 40693 newldg = 13539 Ewald sum = 0.207884157856D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 5589) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 20.00 8 1 2 11 betar_dot_Psi 0.03700 18.05 12 2 3 8 m_XC_cal_potential 0.03600 17.56 3 3 4 13 m_ES_WF_in_Rspace(1) 0.03400 16.59 42 4 5 26 m_Force_term_drv_of_flmt 0.01600 7.80 1 5 6 16 evolve_WFs_in_subspace 0.01300 6.34 2 6 7 12 energy_eigen_values 0.01000 4.88 4 7 8 22 m_CD_softpart 0.00700 3.41 1 8 9 10 modified_gram_schmidt 0.00400 1.95 4 9 10 25 m_CD_mix_pulay 0.00100 0.49 1 10 Total cputime of ( 5589 )-th iteration 0.20500 / 1213.453 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5590 143 2 1 ---- TOTAL ENERGY FOR 5590 -TH ITER= -78.605353233783 edel = -0.269255D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.024165441187 HA= 283.477719725046 XC= -23.841077011381 LO= -593.514143261856 NL= 17.363824017490 EW= 207.884157855730 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 5590) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05900 22.69 6 1 2 17 decide_correction_vector 0.05400 20.77 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 16.54 54 3 4 15 m_ES_Vnonlocal_W 0.04200 16.15 8 4 5 20 prepare_Hloc_phi 0.03800 14.62 6 5 6 11 betar_dot_Psi 0.03000 11.54 10 6 7 8 m_XC_cal_potential 0.02300 8.85 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.38 2 8 9 22 m_CD_softpart 0.00800 3.08 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.69 6 10 Total cputime of ( 5590 )-th iteration 0.26000 / 1213.713 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5591 143 2 2 ---- TOTAL ENERGY FOR 5591 -TH ITER= -78.605353353041 edel = -0.119259D-06 : SOLVER = SUBMAT + PKOSUGI KI= 30.024042361704 HA= 283.467750478485 XC= -23.841035975165 LO= -593.504245636766 NL= 17.363977562970 EW= 207.884157855730 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5592 143 2 3 ---- TOTAL ENERGY FOR 5592 -TH ITER= -78.605353437411 edel = -0.843699D-07 : SOLVER = SUBMAT + RMM3 KI= 30.024099570299 HA= 283.469628280246 XC= -23.841061231509 LO= -593.506207499953 NL= 17.364029587775 EW= 207.884157855730 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 8 Subroutines ( 5592) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04200 24.42 8 1 2 11 betar_dot_Psi 0.03500 20.35 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 15.70 36 3 4 8 m_XC_cal_potential 0.02400 13.95 2 4 5 16 evolve_WFs_in_subspace 0.01300 7.56 2 5 6 22 m_CD_softpart 0.00800 4.65 1 6 7 12 energy_eigen_values 0.00500 2.91 2 7 8 10 modified_gram_schmidt 0.00200 1.16 2 8 Total cputime of ( 5592 )-th iteration 0.17200 / 1214.146 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5593 143 2 4 ---- TOTAL ENERGY FOR 5593 -TH ITER= -78.605353504634 edel = -0.672225D-07 : SOLVER = SUBMAT + RMM3 KI= 30.024145023112 HA= 283.472016137829 XC= -23.841077209483 LO= -593.508647027378 NL= 17.364051715556 EW= 207.884157855730 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 5593) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 24.54 8 1 2 11 betar_dot_Psi 0.03000 18.40 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 17.79 36 3 4 8 m_XC_cal_potential 0.02300 14.11 2 4 5 16 evolve_WFs_in_subspace 0.01300 7.98 2 5 6 22 m_CD_softpart 0.00700 4.29 1 6 7 10 modified_gram_schmidt 0.00600 3.68 2 7 8 12 energy_eigen_values 0.00600 3.68 2 8 9 25 m_CD_mix_pulay 0.00100 0.61 1 9 Total cputime of ( 5593 )-th iteration 0.16300 / 1214.309 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5594 143 2 5 ---- TOTAL ENERGY FOR 5594 -TH ITER= -78.605353560323 edel = -0.556895D-07 : SOLVER = SUBMAT + RMM3 KI= 30.024227033413 HA= 283.476881530265 XC= -23.841107730610 LO= -593.513621897346 NL= 17.364109648224 EW= 207.884157855730 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 5594) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.95 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03100 19.62 36 2 3 11 betar_dot_Psi 0.03000 18.99 10 3 4 8 m_XC_cal_potential 0.02300 14.56 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.23 2 5 6 22 m_CD_softpart 0.00700 4.43 1 6 7 12 energy_eigen_values 0.00600 3.80 2 7 8 10 modified_gram_schmidt 0.00200 1.27 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 10 25 m_CD_mix_pulay 0.00100 0.63 1 10 Total cputime of ( 5594 )-th iteration 0.15800 / 1214.467 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5595 143 2 6 ---- TOTAL ENERGY FOR 5595 -TH ITER= -78.605353571068 edel = -0.107445D-07 : SOLVER = SUBMAT + RMM3 KI= 30.024221598036 HA= 283.476890082973 XC= -23.841104452567 LO= -593.513626017887 NL= 17.364107362647 EW= 207.884157855730 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5596 143 2 7 ---- TOTAL ENERGY FOR 5596 -TH ITER= -78.605353572435 edel = -0.136679D-08 : SOLVER = SUBMAT + RMM3 KI= 30.024221164992 HA= 283.476946098127 XC= -23.841103663251 LO= -593.513686665441 NL= 17.364111637409 EW= 207.884157855730 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1367D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.967587344777D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 5596 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 2 8.411628 5.418807 10.612037 0.000085 0.000000 0.000964 0.000968 !forc 2 12 5.743379 1.806269 35.163944 -0.000085 0.000000 -0.000964 0.000968 !forc 3 11 9.860858 1.806269 33.751520 -0.000073 0.000000 -0.000796 0.000799 !forc 4 1 4.294149 5.418807 12.024462 0.000073 0.000000 0.000796 0.000799 !forc 5 4 10.465810 1.806269 9.117583 -0.000029 0.000000 0.000761 0.000761 !forc 6 14 3.689197 5.418807 36.658399 0.000029 0.000000 -0.000761 0.000761 !forc 7 13 10.348334 5.418807 36.480380 -0.000032 0.000000 -0.000697 0.000697 !forc 8 3 3.806673 1.806269 9.295602 0.000032 0.000000 0.000697 0.000697 !forc 9 6 6.984613 1.806269 6.168752 -0.000015 0.000000 0.000558 0.000558 !forc 10 16 7.170394 5.418807 39.607230 0.000015 0.000000 -0.000558 0.000558 STRESS TENSOR KI 0.0042258021 0.0000000000 0.0000096104 0.0000000000 0.0042285036 0.0000000000 0.0000096104 0.0000000000 0.0042942800 STRESS TENSOR G1 -0.0004194200 -0.0000000000 -0.0000044659 -0.0000000000 -0.0004176961 0.0000000000 -0.0000044659 0.0000000000 -0.0004296774 STRESS TENSOR G2 0.0002971613 0.0000000000 0.0000029620 0.0000000000 0.0002970470 -0.0000000000 0.0000029620 -0.0000000000 0.0003033729 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014284159 -0.0000000000 0.0000000000 -0.0000000000 -0.0014284159 0.0000000000 -0.0000000000 0.0000000000 -0.0014284159 STRESS TENSOR XC -0.0015506746 -0.0000000000 -0.0000015039 -0.0000000000 -0.0015490650 0.0000000000 -0.0000015039 0.0000000000 -0.0015547205 STRESS TENSOR LO -0.1216108123 -0.0000000000 0.0010941014 -0.0000000000 -0.1235008408 0.0000000000 0.0010941014 0.0000000000 0.1172057719 STRESS TENSOR HA 0.0586833381 0.0000000000 -0.0003671824 0.0000000000 0.0594743868 -0.0000000000 -0.0003671824 -0.0000000000 -0.0579740490 STRESS TENSOR NL 0.0051711790 0.0000000000 -0.0000514978 0.0000000000 0.0051734871 0.0000000000 -0.0000514978 0.0000000000 0.0051393723 STRESS TENSOR EW 0.0550824576 0.0000000000 -0.0006828092 0.0000000000 0.0561645511 -0.0000000000 -0.0006828092 -0.0000000000 -0.0671121586 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000012899 -0.0000000000 0.0000007183 -0.0000000000 -0.0000089772 0.0000000000 0.0000007183 0.0000000000 -0.0000015040 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000012899 -0.0000000000 0.0000007183 -0.0000000000 -0.0000089772 0.0000000000 0.0000007183 0.0000000000 -0.0000015040 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.29414916 5.41880737 12.02446197 0.3031397 0.7500000 0.2627017 !ion 2 8.41162849 5.41880737 10.61203750 0.5922344 0.7500000 0.2320130 !ion 3 3.80667340 1.80626912 9.29560228 0.2685612 0.2500000 0.2031013 !ion 4 10.46580969 1.80626912 9.11758299 0.7363656 0.2500000 0.1994579 !ion 5 0.06278911 1.80626912 6.84246595 0.0052429 0.2500000 0.1494021 !ion 6 6.98461311 1.80626912 6.16875177 0.4914417 0.2500000 0.1349452 !ion 7 0.00252237 5.41880737 4.20229091 0.0006880 0.7500000 0.0917538 !ion 8 7.12911648 5.41880737 3.60278260 0.5012816 0.7500000 0.0789246 !ion 9 3.37035255 5.41880737 1.28604203 0.2369346 0.7500000 0.0282030 !ion 10 10.87581670 5.41880737 1.27602319 0.7642167 0.7500000 0.0282587 !ion 11 9.86085799 1.80626912 33.75152001 0.6968603 0.2500000 0.7372983 !ion 12 5.74337867 1.80626912 35.16394448 0.4077656 0.2500000 0.7679870 !ion 13 10.34833376 5.41880737 36.48037969 0.7314388 0.7500000 0.7968987 !ion 14 3.68919746 5.41880737 36.65839899 0.2636344 0.7500000 0.8005421 !ion 15 -0.14203759 5.41880737 38.95735571 -0.0052429 0.7500000 0.8505979 !ion 16 7.17039405 5.41880737 39.60723021 0.5085583 0.7500000 0.8650548 !ion 17 -0.08177085 1.80626912 41.59753075 -0.0006880 0.2500000 0.9082462 !ion 18 7.02589067 1.80626912 42.17319938 0.4987184 0.2500000 0.9210754 !ion 19 10.78465461 1.80626912 44.48993995 0.7630654 0.2500000 0.9717970 !ion 20 3.27919046 1.80626912 44.49995879 0.2357833 0.2500000 0.9717413 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05998898 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.006069 0.016919 0.024012 0.071125 0.082574 0.099042 ik = 2 0.029913 0.042854 0.049397 0.098198 0.099415 0.129510 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 10 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07400 3 1 2 15 m_ES_Vnonlocal_W 0.04000 8 2 3 11 betar_dot_Psi 0.03200 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02700 36 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01300 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00500 2 8 9 10 modified_gram_schmidt 0.00200 2 9 10 30 m_CD_wd_chgq 0.00100 1 10 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303140 0.750000 0.262702 4.2941 5.4188 12.0245 1 1 1 !** 2 0.592234 0.750000 0.232013 8.4116 5.4188 10.6120 1 1 1 !** 3 0.268561 0.250000 0.203101 3.8067 1.8063 9.2956 1 1 1 !** 4 0.736366 0.250000 0.199458 10.4658 1.8063 9.1176 1 1 1 !** 5 0.005243 0.250000 0.149402 0.0628 1.8063 6.8425 1 1 1 !** 6 0.491442 0.250000 0.134945 6.9846 1.8063 6.1688 1 1 1 !** 7 0.000688 0.750000 0.091754 0.0025 5.4188 4.2023 1 1 1 !** 8 0.501282 0.750000 0.078925 7.1291 5.4188 3.6028 1 1 1 !** 9 0.236935 0.750000 0.028203 3.3704 5.4188 1.2860 1 1 1 !** 10 0.764217 0.750000 0.028259 10.8758 5.4188 1.2760 1 1 1 !** 11 0.696860 0.250000 0.737298 9.8609 1.8063 33.7515 1 1 1 !** 12 0.407766 0.250000 0.767987 5.7434 1.8063 35.1639 1 1 1 !** 13 0.731439 0.750000 0.796899 10.3483 5.4188 36.4804 1 1 1 !** 14 0.263634 0.750000 0.800542 3.6892 5.4188 36.6584 1 1 1 !** 15 -0.005243 0.750000 0.850598 -0.1420 5.4188 38.9574 1 1 1 !** 16 0.508558 0.750000 0.865055 7.1704 5.4188 39.6072 1 1 1 !** 17 -0.000688 0.250000 0.908246 -0.0818 1.8063 41.5975 1 1 1 !** 18 0.498718 0.250000 0.921075 7.0259 1.8063 42.1732 1 1 1 !** 19 0.763065 0.250000 0.971797 10.7847 1.8063 44.4899 1 1 1 !** 20 0.235783 0.250000 0.971741 3.2792 1.8063 44.5000 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2342556330 -0.0000000000 -0.0238396835 b_vector -0.0000000000 7.2250764868 -0.0000000000 c_vector -0.0792484800 0.0000000000 45.7998216591 -- stress tensor obtained from iteration_unit_cell 143 -- 0.0000012899 -0.0000000000 0.0000007183 -0.0000000000 -0.0000089772 0.0000000000 0.0000007183 0.0000000000 -0.0000015040 -- current cps and pos -- 4.2941491616 5.4188073651 12.0244619672 0.3031396920 0.7500000000 0.2627016500 8.4116284850 5.4188073651 10.6120374997 0.5922343524 0.7500000000 0.2320130471 3.8066733969 1.8062691217 9.2956022839 0.2685612067 0.2500000000 0.2031013301 10.4658096898 1.8062691217 9.1175829858 0.7363656167 0.2500000000 0.1994579319 0.0627891058 1.8062691217 6.8424659513 0.0052429154 0.2500000000 0.1494021307 6.9846131064 1.8062691217 6.1687517660 0.4914417368 0.2500000000 0.1349452325 0.0025223672 5.4188073651 4.2022909096 0.0006880385 0.7500000000 0.0917537920 7.1291164842 5.4188073651 3.6027825972 0.5012816492 0.7500000000 0.0789246085 3.3703525469 5.4188073651 1.2860420278 0.2369345946 0.7500000000 0.0282029586 10.8758166975 5.4188073651 1.2760231890 0.7642167202 0.7500000000 0.0282586662 9.8608579913 1.8062691217 33.7515200084 0.6968603080 0.2500000000 0.7372983500 5.7433786679 1.8062691217 35.1639444759 0.4077656476 0.2500000000 0.7679869529 10.3483337560 5.4188073651 36.4803796918 0.7314387933 0.7500000000 0.7968986699 3.6891974632 5.4188073651 36.6583989899 0.2636343833 0.7500000000 0.8005420681 -0.1420375858 5.4188073651 38.9573557077 -0.0052429154 0.7500000000 0.8505978693 7.1703940466 5.4188073651 39.6072302096 0.5085582632 0.7500000000 0.8650547675 -0.0817708472 1.8062691217 41.5975307495 -0.0006880385 0.2500000000 0.9082462080 7.0258906687 1.8062691217 42.1731993784 0.4987183508 0.2500000000 0.9210753915 10.7846546061 1.8062691217 44.4899399478 0.7630654054 0.2500000000 0.9717970414 3.2791904554 1.8062691217 44.4999587866 0.2357832798 0.2500000000 0.9717413338 -- max. stress : 0.0000089772 -- -- force acting on the unit cell -- a_vector 0.0000183438 0.0000000000 0.0000102608 b_vector -0.0000000000 -0.0000648609 0.0000000000 c_vector 0.0000327973 -0.0000000000 -0.0000689377 !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0003176799 -0.0000000000 -0.0001481890 b_vector -0.0000000000 0.0000068748 -0.0000000000 c_vector -0.0004792832 -0.0000000000 -0.0063455802 max: 0.0063455802 -- new lattice -- a_vector 14.2339379531 -0.0000000000 -0.0239878724 b_vector -0.0000000000 7.2250833616 -0.0000000000 c_vector -0.0797277632 0.0000000000 45.7934760789 -- new cps and pos -- 4.2939269518 5.4188125212 12.0227500509 0.3031396920 0.7500000000 0.2627016500 8.4113291441 5.4188125212 10.6104774797 0.5922343524 0.7500000000 0.2320130471 3.8064907374 1.8062708404 9.2942736903 0.2685612067 0.2500000000 0.2031013301 10.4654801644 1.8062708404 9.1162081882 0.7363656167 0.2500000000 0.1994579319 0.0627158343 1.8062708404 6.8415171312 0.0052429154 0.2500000000 0.1494021307 6.9843923082 1.8062708404 6.1678226340 0.4914417368 0.2500000000 0.1349452325 0.0024781725 5.4188125212 4.2017085766 0.0006880385 0.7500000000 0.0917537920 7.1289194099 5.4188125212 3.6022074904 0.5012816492 0.7500000000 0.0789246085 3.3702637603 5.4188125212 1.2858279526 0.2369345946 0.7500000000 0.0282029586 10.8755603773 5.4188125212 1.2757306229 0.7642167202 0.7500000000 0.0282586662 9.8602832381 1.8062708404 33.7467381556 0.6968603080 0.2500000000 0.7372983500 5.7428810458 1.8062708404 35.1590107268 0.4077656476 0.2500000000 0.7679869529 10.3477194525 5.4188125212 36.4752145162 0.7314387933 0.7500000000 0.7968986699 3.6887300255 5.4188125212 36.6532800183 0.2636343833 0.7500000000 0.8005420681 -0.1424435975 5.4188125212 38.9519589477 -0.0052429154 0.7500000000 0.8505978693 7.1698178817 5.4188125212 39.6016655725 0.5085582632 0.7500000000 0.8650547675 -0.0822059357 1.8062708404 41.5917675024 -0.0006880385 0.2500000000 0.9082462080 7.0252907800 1.8062708404 42.1672807161 0.4987183508 0.2500000000 0.9210753915 10.7839464296 1.8062708404 44.4836602539 0.7630654054 0.2500000000 0.9717970414 3.2786498126 1.8062708404 44.4937575836 0.2357832798 0.2500000000 0.9717413338 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4414 0.0000 0.0002 14.2339 -0.0000 -0.0797 0.0000 0.8696 0.0000 -0.0000 7.2251 0.0000 0.0008 -0.0000 0.1372 -0.0240 -0.0000 45.7935 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.23396 a2= 7.22508 a3= 45.79355 a.u. a = 90.00000 b = 90.19631 g = 90.00000 deg. axis angle 19.14750 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4414 0.0000 0.0002 14.2339 -0.0000 -0.0797 0.0000 0.8696 0.0000 -0.0000 7.2251 0.0000 0.0008 -0.0000 0.1372 -0.0240 -0.0000 45.7935 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.293926952 5.418812521 12.022750051 0.000000000 2 8.411329144 5.418812521 10.610477480 0.000000000 3 3.806490737 1.806270840 9.294273690 0.000000000 4 10.465480164 1.806270840 9.116208188 0.000000000 5 0.062715834 1.806270840 6.841517131 0.000000000 6 6.984392308 1.806270840 6.167822634 0.000000000 7 0.002478173 5.418812521 4.201708577 0.000000000 8 7.128919410 5.418812521 3.602207490 0.000000000 9 3.370263760 5.418812521 1.285827953 0.000000000 10 10.875560377 5.418812521 1.275730623 0.000000000 11 9.860283238 1.806270840 33.746738156 0.000000000 12 5.742881046 1.806270840 35.159010727 0.000000000 13 10.347719453 5.418812521 36.475214516 0.000000000 14 3.688730025 5.418812521 36.653280018 0.000000000 15 -0.142443598 5.418812521 38.951958948 0.000000000 16 7.169817882 5.418812521 39.601665573 0.000000000 17 -0.082205936 1.806270840 41.591767502 0.000000000 18 7.025290780 1.806270840 42.167280716 0.000000000 19 10.783946430 1.806270840 44.483660254 0.000000000 20 3.278649813 1.806270840 44.493757584 0.000000000 === Symmetrized internal coordinates === 1 0.303139692 0.750000000 0.262701650 2 0.592234352 0.750000000 0.232013047 3 0.268561207 0.250000000 0.203101330 4 0.736365617 0.250000000 0.199457932 5 0.005242915 0.250000000 0.149402131 6 0.491441737 0.250000000 0.134945232 7 0.000688038 0.750000000 0.091753792 8 0.501281649 0.750000000 0.078924608 9 0.236934595 0.750000000 0.028202959 10 0.764216720 0.750000000 0.028258666 11 0.696860308 0.250000000 0.737298350 12 0.407765648 0.250000000 0.767986953 13 0.731438793 0.750000000 0.796898670 14 0.263634383 0.750000000 0.800542068 15 -0.005242915 0.750000000 0.850597869 16 0.508558263 0.750000000 0.865054768 17 -0.000688038 0.250000000 0.908246208 18 0.498718351 0.250000000 0.921075392 19 0.763065405 0.250000000 0.971797041 20 0.235783280 0.250000000 0.971741334 === Lattice parameters === a ,b ,c = 14.23395817 7.22508336 45.79354548 Bohr alpha,beta,gamma = 90.00000000 90.19631164 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 3.6125 0.0000 1.0000 0.0000 0.5000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 3.6125 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 59 KNXP,KNYP,KNZP = 19 10 59 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 59 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5105 40689 40689 !pwBS kgp_reduced = 40689 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40689 !kgp = 40689 !kgp_reduced = 40689 !|| ista_kngp, iend_kngp = 1, 2035, mp_kngp = 2035, kngp = 40689 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 792 n_rGpv = 19 10 59 mmdim = 38 20 118 !pwBS: g_list size = 38 20 118 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 99234048 144542592 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 144542720 54095808 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3261 0.0684 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1087 0.0684 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5129 5129 6327 !# JJT(=sum(iba)) = 10192 MEAN GRV = 3.99977540 !# pwbs kg_gamma = 0 ! iba( 1) = 5063, nbase( 5063, 1) = 6327 ! iba( 2) = 5129, nbase( 5129, 2) = 5737 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2035, mp_kgpm = 2035, kgpm = 40689 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5063 <> !|| ik = 2 iba( 2) = 5129 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002027400320 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2027400320D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40689 newldg = 13535 Ewald sum = 0.207845828577D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 13 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.91000 1 1 2 8 m_XC_cal_potential 0.08700 4 2 3 15 m_ES_Vnonlocal_W 0.04000 8 3 4 11 betar_dot_Psi 0.03800 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03100 42 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 16 evolve_WFs_in_subspace 0.01300 2 8 9 4 m_PP_local_part 0.01300 1 9 10 12 energy_eigen_values 0.01000 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00400 4 12 13 30 m_CD_wd_chgq 0.00100 1 13 <> ---- iteration(total, unitcell, ionic, elelctronic) = 5597 144 1 1 ---- TOTAL ENERGY FOR 5597 -TH ITER= -49.010677859172 edel = 0.295947D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.359850336417 HA= 218.224093347135 XC= -21.966046380310 LO= -522.284855436136 NL= 17.810521587100 EW= 207.845828577200 PC= 0.000000000000 EN= -0.000069890578 PHYSICALLY CORRECT ENERGY = -49.010642913883 ### Warning(4202): Number of <> = 987, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 5597) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.22 6 1 2 17 decide_correction_vector 0.05500 21.07 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 16.86 54 3 4 15 m_ES_Vnonlocal_W 0.04200 16.09 8 4 5 20 prepare_Hloc_phi 0.04000 15.33 6 5 6 11 betar_dot_Psi 0.03100 11.88 10 6 7 8 m_XC_cal_potential 0.02400 9.20 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.36 2 8 9 22 m_CD_softpart 0.00700 2.68 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.30 6 10 Total cputime of ( 5597 )-th iteration 0.26100 / 1216.160 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5598 144 1 2 ---- TOTAL ENERGY FOR 5598 -TH ITER= -75.921686180079 edel = -0.269110D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.880462977873 HA= 303.516040557992 XC= -24.283503697295 LO= -616.656036296789 NL= 20.775521700940 EW= 207.845828577200 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 18, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5599 144 1 3 ---- TOTAL ENERGY FOR 5599 -TH ITER= -77.713021887642 edel = -0.179134D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.687278728013 HA= 300.916890381997 XC= -24.369369168458 LO= -613.430105905682 NL= 19.636455499288 EW= 207.845828577200 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5600 144 1 4 ---- TOTAL ENERGY FOR 5600 -TH ITER= -78.186931192826 edel = -0.473909D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.189022673377 HA= 297.664669937728 XC= -24.260182845191 LO= -609.518601731949 NL= 18.892332196010 EW= 207.845828577200 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5601 144 1 5 ---- TOTAL ENERGY FOR 5601 -TH ITER= -78.429656932289 edel = -0.242726D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.317894010359 HA= 293.781749491367 XC= -23.954130358833 LO= -604.059550455339 NL= 17.638551802957 EW= 207.845828577200 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5602 144 1 6 ---- TOTAL ENERGY FOR 5602 -TH ITER= -78.466993647721 edel = -0.373367D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.306563005499 HA= 292.902592068253 XC= -23.948850865765 LO= -603.161785546326 NL= 17.588659113419 EW= 207.845828577200 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5603 144 1 7 ---- TOTAL ENERGY FOR 5603 -TH ITER= -78.523209409159 edel = -0.562158D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.292264794965 HA= 290.789726680082 XC= -23.943344943327 LO= -600.994114858945 NL= 17.486430340866 EW= 207.845828577200 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5604 144 1 8 ---- TOTAL ENERGY FOR 5604 -TH ITER= -78.538016611315 edel = -0.148072D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.256712078618 HA= 290.128188268356 XC= -23.930273183773 LO= -600.289271081839 NL= 17.450798730122 EW= 207.845828577200 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5605 144 1 9 ---- TOTAL ENERGY FOR 5605 -TH ITER= -78.573783723821 edel = -0.357671D-01 : SOLVER = SUBMAT + RMM3 KI= 30.159475252359 HA= 287.913730038235 XC= -23.893815249803 LO= -598.016698057515 NL= 17.417695715704 EW= 207.845828577200 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1177, (node 0) = 0 << CPU Time Consumption -- TOP 8 Subroutines ( 5605) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04300 27.04 8 1 2 11 betar_dot_Psi 0.03000 18.87 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 16.98 36 3 4 8 m_XC_cal_potential 0.02300 14.47 2 4 5 16 evolve_WFs_in_subspace 0.01200 7.55 2 5 6 22 m_CD_softpart 0.00700 4.40 1 6 7 12 energy_eigen_values 0.00500 3.14 2 7 8 10 modified_gram_schmidt 0.00200 1.26 2 8 Total cputime of ( 5605 )-th iteration 0.15900 / 1218.146 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5606 144 1 10 ---- TOTAL ENERGY FOR 5606 -TH ITER= -78.586213256746 edel = -0.124295D-01 : SOLVER = SUBMAT + RMM3 KI= 30.116238508959 HA= 286.636191134127 XC= -23.878353340800 LO= -596.705090287585 NL= 17.398972151352 EW= 207.845828577200 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 626, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5607 144 1 11 ---- TOTAL ENERGY FOR 5607 -TH ITER= -78.593175421774 edel = -0.696217D-02 : SOLVER = SUBMAT + RMM3 KI= 30.116161019978 HA= 286.238524067326 XC= -23.877761203285 LO= -596.313826367182 NL= 17.397898484190 EW= 207.845828577200 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3047, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5608 144 1 12 ---- TOTAL ENERGY FOR 5608 -TH ITER= -78.598695475123 edel = -0.552005D-02 : SOLVER = SUBMAT + RMM3 KI= 30.104756849411 HA= 284.935588111264 XC= -23.872584195734 LO= -595.008827064009 NL= 17.396542246745 EW= 207.845828577200 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4182, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5609 144 1 13 ---- TOTAL ENERGY FOR 5609 -TH ITER= -78.604036345894 edel = -0.534087D-02 : SOLVER = SUBMAT + RMM3 KI= 30.065116172853 HA= 283.873320763656 XC= -23.856693565378 LO= -593.915840650730 NL= 17.384232356504 EW= 207.845828577200 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4064, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5610 144 1 14 ---- TOTAL ENERGY FOR 5610 -TH ITER= -78.604399247389 edel = -0.362901D-03 : SOLVER = SUBMAT + RMM3 KI= 30.044935459683 HA= 283.453478515711 XC= -23.847982309300 LO= -593.476119557690 NL= 17.375460067007 EW= 207.845828577200 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2620, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5611 144 1 15 ---- TOTAL ENERGY FOR 5611 -TH ITER= -78.605065591917 edel = -0.666345D-03 : SOLVER = SUBMAT + RMM3 KI= 30.044819793411 HA= 283.733235889699 XC= -23.848510447552 LO= -593.753467716345 NL= 17.373028311669 EW= 207.845828577200 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2160, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5612 144 1 16 ---- TOTAL ENERGY FOR 5612 -TH ITER= -78.605137995318 edel = -0.724034D-04 : SOLVER = SUBMAT + RMM3 KI= 30.035657389185 HA= 283.727914898664 XC= -23.845378480223 LO= -593.736990064334 NL= 17.367829684191 EW= 207.845828577200 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5613 144 1 17 ---- TOTAL ENERGY FOR 5613 -TH ITER= -78.605236239977 edel = -0.982447D-04 : SOLVER = SUBMAT + RMM3 KI= 30.033405596857 HA= 283.649979344530 XC= -23.844833951284 LO= -593.656984835102 NL= 17.367369027822 EW= 207.845828577200 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 5613) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 24.70 8 1 2 11 betar_dot_Psi 0.03000 18.07 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02600 15.66 36 3 4 8 m_XC_cal_potential 0.02400 14.46 2 4 5 16 evolve_WFs_in_subspace 0.01800 10.84 2 5 6 22 m_CD_softpart 0.00700 4.22 1 6 7 12 energy_eigen_values 0.00400 2.41 2 7 8 10 modified_gram_schmidt 0.00200 1.20 2 8 9 23 m_CD_hardpart 0.00100 0.60 1 9 10 25 m_CD_mix_pulay 0.00100 0.60 1 10 Total cputime of ( 5613 )-th iteration 0.16600 / 1219.424 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5614 144 1 18 ---- TOTAL ENERGY FOR 5614 -TH ITER= -78.605296301585 edel = -0.600616D-04 : SOLVER = SUBMAT + RMM3 KI= 30.027973894055 HA= 283.525578022797 XC= -23.842792163798 LO= -593.525836751563 NL= 17.363952119725 EW= 207.845828577200 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 5614) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.47 8 1 2 11 betar_dot_Psi 0.03000 18.63 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02600 16.15 36 3 4 8 m_XC_cal_potential 0.02400 14.91 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.07 2 5 6 22 m_CD_softpart 0.00700 4.35 1 6 7 12 energy_eigen_values 0.00400 2.48 2 7 8 10 modified_gram_schmidt 0.00300 1.86 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 10 25 m_CD_mix_pulay 0.00100 0.62 1 10 Total cputime of ( 5614 )-th iteration 0.16100 / 1219.585 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5615 144 1 19 ---- TOTAL ENERGY FOR 5615 -TH ITER= -78.605325149438 edel = -0.288479D-04 : SOLVER = SUBMAT + RMM3 KI= 30.026923089080 HA= 283.492447430281 XC= -23.842240208689 LO= -593.493217736409 NL= 17.364933699098 EW= 207.845828577200 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5616 144 1 20 ---- TOTAL ENERGY FOR 5616 -TH ITER= -78.605327874212 edel = -0.272477D-05 : SOLVER = SUBMAT + RMM3 KI= 30.024662665276 HA= 283.411282319266 XC= -23.841296521323 LO= -593.409553503378 NL= 17.363748588748 EW= 207.845828577200 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5617 144 1 21 ---- TOTAL ENERGY FOR 5617 -TH ITER= -78.605335125946 edel = -0.725173D-05 : SOLVER = SUBMAT + RMM3 KI= 30.025862726634 HA= 283.427568530341 XC= -23.841813450733 LO= -593.427367657502 NL= 17.364586148114 EW= 207.845828577200 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5618 144 1 22 ---- TOTAL ENERGY FOR 5618 -TH ITER= -78.605336743114 edel = -0.161717D-05 : SOLVER = SUBMAT + RMM3 KI= 30.026156411512 HA= 283.428060283731 XC= -23.841904634892 LO= -593.428208005330 NL= 17.364730624665 EW= 207.845828577200 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5619 144 1 23 ---- TOTAL ENERGY FOR 5619 -TH ITER= -78.605337428096 edel = -0.684982D-06 : SOLVER = SUBMAT + RMM3 KI= 30.026255710523 HA= 283.436013868850 XC= -23.841943329188 LO= -593.436230949578 NL= 17.364738694097 EW= 207.845828577200 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5620 144 1 24 ---- TOTAL ENERGY FOR 5620 -TH ITER= -78.605337694365 edel = -0.266270D-06 : SOLVER = SUBMAT + RMM3 KI= 30.026165526994 HA= 283.441539088592 XC= -23.841908883662 LO= -593.441624891937 NL= 17.364662888448 EW= 207.845828577200 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5621 144 1 25 ---- TOTAL ENERGY FOR 5621 -TH ITER= -78.605337799250 edel = -0.104885D-06 : SOLVER = SUBMAT + RMM3 KI= 30.026110950618 HA= 283.438933470743 XC= -23.841884007310 LO= -593.438959004392 NL= 17.364632213892 EW= 207.845828577200 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5622 144 1 26 ---- TOTAL ENERGY FOR 5622 -TH ITER= -78.605337870338 edel = -0.710879D-07 : SOLVER = SUBMAT + RMM3 KI= 30.026066430920 HA= 283.441246294297 XC= -23.841864585267 LO= -593.441219341465 NL= 17.364604753977 EW= 207.845828577200 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5623 144 1 27 ---- TOTAL ENERGY FOR 5623 -TH ITER= -78.605337880937 edel = -0.105990D-07 : SOLVER = SUBMAT + RMM3 KI= 30.026085400325 HA= 283.442945919226 XC= -23.841872479180 LO= -593.442942314756 NL= 17.364617016249 EW= 207.845828577200 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5624 144 1 28 ---- TOTAL ENERGY FOR 5624 -TH ITER= -78.605337913161 edel = -0.322237D-07 : SOLVER = SUBMAT + RMM3 KI= 30.026077901665 HA= 283.441291344460 XC= -23.841869654695 LO= -593.441286819719 NL= 17.364620737929 EW= 207.845828577200 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5625 144 1 29 ---- TOTAL ENERGY FOR 5625 -TH ITER= -78.605337932241 edel = -0.190801D-07 : SOLVER = SUBMAT + RMM3 KI= 30.026061665408 HA= 283.440581885826 XC= -23.841863002588 LO= -593.440560266148 NL= 17.364613208060 EW= 207.845828577200 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5626 144 1 30 ---- TOTAL ENERGY FOR 5626 -TH ITER= -78.605337940177 edel = -0.793553D-08 : SOLVER = SUBMAT + RMM3 KI= 30.026060202566 HA= 283.440801321995 XC= -23.841862361792 LO= -593.440780430436 NL= 17.364614750291 EW= 207.845828577200 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5627 144 1 31 ---- TOTAL ENERGY FOR 5627 -TH ITER= -78.605337944068 edel = -0.389184D-08 : SOLVER = SUBMAT + RMM3 KI= 30.026056275417 HA= 283.440139928536 XC= -23.841860950799 LO= -593.440114854587 NL= 17.364613080165 EW= 207.845828577200 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5628 144 1 32 ---- TOTAL ENERGY FOR 5628 -TH ITER= -78.605337945434 edel = -0.136581D-08 : SOLVER = SUBMAT + RMM3 KI= 30.026051985465 HA= 283.440021605592 XC= -23.841859374636 LO= -593.439990426176 NL= 17.364609687121 EW= 207.845828577200 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1366D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.985222192547D-03 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 5628 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 2 8.411329 5.418813 10.610477 0.000091 0.000000 0.000981 0.000985 !forc 2 12 5.742881 1.806271 35.159011 -0.000091 0.000000 -0.000981 0.000985 !forc 3 11 9.860283 1.806271 33.746738 -0.000070 0.000000 -0.000824 0.000827 !forc 4 1 4.293927 5.418813 12.022750 0.000070 0.000000 0.000824 0.000827 !forc 5 4 10.465480 1.806271 9.116208 -0.000018 0.000000 0.000787 0.000787 !forc 6 14 3.688730 5.418813 36.653280 0.000018 0.000000 -0.000787 0.000787 !forc 7 13 10.347719 5.418813 36.475215 -0.000024 0.000000 -0.000711 0.000711 !forc 8 3 3.806491 1.806271 9.294274 0.000024 0.000000 0.000711 0.000711 !forc 9 5 0.062716 1.806271 6.841517 -0.000077 0.000000 0.000554 0.000559 !forc 10 15 -0.142444 5.418813 38.951959 0.000077 0.000000 -0.000554 0.000559 STRESS TENSOR KI 0.0042266772 0.0000000000 0.0000096388 0.0000000000 0.0042293337 -0.0000000000 0.0000096388 -0.0000000000 0.0042953918 STRESS TENSOR G1 -0.0004194711 -0.0000000000 -0.0000044650 -0.0000000000 -0.0004177454 0.0000000000 -0.0000044650 0.0000000000 -0.0004297436 STRESS TENSOR G2 0.0002972001 0.0000000000 0.0000029613 0.0000000000 0.0002970850 -0.0000000000 0.0000029613 -0.0000000000 0.0003034221 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014286993 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014286993 0.0000000000 -0.0000000000 0.0000000000 -0.0014286993 STRESS TENSOR XC -0.0015509703 -0.0000000000 -0.0000015038 -0.0000000000 -0.0015493598 0.0000000000 -0.0000015038 0.0000000000 -0.0015550208 STRESS TENSOR LO -0.1216154931 -0.0000000000 0.0010964749 -0.0000000000 -0.1235055622 0.0000000000 0.0010964749 0.0000000000 0.1172104707 STRESS TENSOR HA 0.0586850272 0.0000000000 -0.0003683794 0.0000000000 0.0594761477 -0.0000000000 -0.0003683794 -0.0000000000 -0.0579759251 STRESS TENSOR NL 0.0051722421 0.0000000000 -0.0000514851 0.0000000000 0.0051744825 -0.0000000000 -0.0000514851 -0.0000000000 0.0051403329 STRESS TENSOR EW 0.0550840267 0.0000000000 -0.0006839897 0.0000000000 0.0561661109 -0.0000000000 -0.0006839897 -0.0000000000 -0.0671163658 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000015097 -0.0000000000 0.0000007557 -0.0000000000 -0.0000088473 0.0000000000 0.0000007557 0.0000000000 -0.0000011163 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000015097 -0.0000000000 0.0000007557 -0.0000000000 -0.0000088473 0.0000000000 0.0000007557 0.0000000000 -0.0000011163 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.29392695 5.41881252 12.02275005 0.3031397 0.7500000 0.2627017 !ion 2 8.41132914 5.41881252 10.61047748 0.5922344 0.7500000 0.2320130 !ion 3 3.80649074 1.80627084 9.29427369 0.2685612 0.2500000 0.2031013 !ion 4 10.46548016 1.80627084 9.11620819 0.7363656 0.2500000 0.1994579 !ion 5 0.06271583 1.80627084 6.84151713 0.0052429 0.2500000 0.1494021 !ion 6 6.98439231 1.80627084 6.16782263 0.4914417 0.2500000 0.1349452 !ion 7 0.00247817 5.41881252 4.20170858 0.0006880 0.7500000 0.0917538 !ion 8 7.12891941 5.41881252 3.60220749 0.5012816 0.7500000 0.0789246 !ion 9 3.37026376 5.41881252 1.28582795 0.2369346 0.7500000 0.0282030 !ion 10 10.87556038 5.41881252 1.27573062 0.7642167 0.7500000 0.0282587 !ion 11 9.86028324 1.80627084 33.74673816 0.6968603 0.2500000 0.7372983 !ion 12 5.74288105 1.80627084 35.15901073 0.4077656 0.2500000 0.7679870 !ion 13 10.34771945 5.41881252 36.47521452 0.7314388 0.7500000 0.7968987 !ion 14 3.68873003 5.41881252 36.65328002 0.2636344 0.7500000 0.8005421 !ion 15 -0.14244360 5.41881252 38.95195895 -0.0052429 0.7500000 0.8505979 !ion 16 7.16981788 5.41881252 39.60166557 0.5085583 0.7500000 0.8650548 !ion 17 -0.08220594 1.80627084 41.59176750 -0.0006880 0.2500000 0.9082462 !ion 18 7.02529078 1.80627084 42.16728072 0.4987184 0.2500000 0.9210754 !ion 19 10.78394643 1.80627084 44.48366025 0.7630654 0.2500000 0.9717970 !ion 20 3.27864981 1.80627084 44.49375758 0.2357833 0.2500000 0.9717413 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05317789 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.006098 0.016960 0.024056 0.071163 0.082618 0.099085 ik = 2 0.029953 0.042901 0.049443 0.098238 0.099449 0.129556 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07400 3 1 2 15 m_ES_Vnonlocal_W 0.04000 8 2 3 11 betar_dot_Psi 0.03000 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02700 36 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01300 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00600 2 8 9 10 modified_gram_schmidt 0.00200 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 30 m_CD_wd_chgq 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303140 0.750000 0.262702 4.2939 5.4188 12.0228 1 1 1 !** 2 0.592234 0.750000 0.232013 8.4113 5.4188 10.6105 1 1 1 !** 3 0.268561 0.250000 0.203101 3.8065 1.8063 9.2943 1 1 1 !** 4 0.736366 0.250000 0.199458 10.4655 1.8063 9.1162 1 1 1 !** 5 0.005243 0.250000 0.149402 0.0627 1.8063 6.8415 1 1 1 !** 6 0.491442 0.250000 0.134945 6.9844 1.8063 6.1678 1 1 1 !** 7 0.000688 0.750000 0.091754 0.0025 5.4188 4.2017 1 1 1 !** 8 0.501282 0.750000 0.078925 7.1289 5.4188 3.6022 1 1 1 !** 9 0.236935 0.750000 0.028203 3.3703 5.4188 1.2858 1 1 1 !** 10 0.764217 0.750000 0.028259 10.8756 5.4188 1.2757 1 1 1 !** 11 0.696860 0.250000 0.737298 9.8603 1.8063 33.7467 1 1 1 !** 12 0.407766 0.250000 0.767987 5.7429 1.8063 35.1590 1 1 1 !** 13 0.731439 0.750000 0.796899 10.3477 5.4188 36.4752 1 1 1 !** 14 0.263634 0.750000 0.800542 3.6887 5.4188 36.6533 1 1 1 !** 15 -0.005243 0.750000 0.850598 -0.1424 5.4188 38.9520 1 1 1 !** 16 0.508558 0.750000 0.865055 7.1698 5.4188 39.6017 1 1 1 !** 17 -0.000688 0.250000 0.908246 -0.0822 1.8063 41.5918 1 1 1 !** 18 0.498718 0.250000 0.921075 7.0253 1.8063 42.1673 1 1 1 !** 19 0.763065 0.250000 0.971797 10.7839 1.8063 44.4837 1 1 1 !** 20 0.235783 0.250000 0.971741 3.2786 1.8063 44.4938 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2339379531 -0.0000000000 -0.0239878724 b_vector -0.0000000000 7.2250833616 -0.0000000000 c_vector -0.0797277632 0.0000000000 45.7934760789 -- stress tensor obtained from iteration_unit_cell 144 -- 0.0000015097 -0.0000000000 0.0000007557 -0.0000000000 -0.0000088473 0.0000000000 0.0000007557 0.0000000000 -0.0000011163 -- current cps and pos -- 4.2939269518 5.4188125212 12.0227500509 0.3031396920 0.7500000000 0.2627016500 8.4113291441 5.4188125212 10.6104774797 0.5922343524 0.7500000000 0.2320130471 3.8064907374 1.8062708404 9.2942736903 0.2685612067 0.2500000000 0.2031013301 10.4654801644 1.8062708404 9.1162081882 0.7363656167 0.2500000000 0.1994579319 0.0627158343 1.8062708404 6.8415171312 0.0052429154 0.2500000000 0.1494021307 6.9843923082 1.8062708404 6.1678226340 0.4914417368 0.2500000000 0.1349452325 0.0024781725 5.4188125212 4.2017085766 0.0006880385 0.7500000000 0.0917537920 7.1289194099 5.4188125212 3.6022074904 0.5012816492 0.7500000000 0.0789246085 3.3702637603 5.4188125212 1.2858279526 0.2369345946 0.7500000000 0.0282029586 10.8755603773 5.4188125212 1.2757306229 0.7642167202 0.7500000000 0.0282586662 9.8602832381 1.8062708404 33.7467381556 0.6968603080 0.2500000000 0.7372983500 5.7428810458 1.8062708404 35.1590107268 0.4077656476 0.2500000000 0.7679869529 10.3477194525 5.4188125212 36.4752145162 0.7314387933 0.7500000000 0.7968986699 3.6887300255 5.4188125212 36.6532800183 0.2636343833 0.7500000000 0.8005420681 -0.1424435975 5.4188125212 38.9519589477 -0.0052429154 0.7500000000 0.8505978693 7.1698178817 5.4188125212 39.6016655725 0.5085582632 0.7500000000 0.8650547675 -0.0822059357 1.8062708404 41.5917675024 -0.0006880385 0.2500000000 0.9082462080 7.0252907800 1.8062708404 42.1672807161 0.4987183508 0.2500000000 0.9210753915 10.7839464296 1.8062708404 44.4836602539 0.7630654054 0.2500000000 0.9717970414 3.2786498126 1.8062708404 44.4937575836 0.2357832798 0.2500000000 0.9717413338 -- max. stress : 0.0000088473 -- -- force acting on the unit cell -- a_vector 0.0000214715 0.0000000000 0.0000107836 b_vector -0.0000000000 -0.0000639223 0.0000000000 c_vector 0.0000344866 -0.0000000000 -0.0000511801 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0002038068 -0.0000000000 -0.0000946202 b_vector -0.0000000000 -0.0000728295 -0.0000000000 c_vector -0.0003065039 -0.0000000000 -0.0046825464 max: 0.0046825464 -- new lattice -- a_vector 14.2337341463 -0.0000000000 -0.0240824926 b_vector -0.0000000000 7.2250105321 -0.0000000000 c_vector -0.0800342671 0.0000000000 45.7887935325 -- new cps and pos -- 4.2937846508 5.4187578991 12.0214912551 0.3031396920 0.7500000000 0.2627016500 8.4111373298 5.4187578991 10.6093350306 0.5922343524 0.7500000000 0.2320130471 3.8063737514 1.8062526330 9.2932972476 0.2685612067 0.2500000000 0.2031013301 10.4652689535 1.8062526330 9.1152045422 0.7363656167 0.2500000000 0.1994579319 0.0626689734 1.8062526330 6.8408170527 0.0052429154 0.2500000000 0.1494021307 6.9842507878 1.8062526330 6.1671442464 0.4914417368 0.2500000000 0.1349452325 0.0024499094 5.4187578991 4.2012788701 0.0006880385 0.7500000000 0.0917537920 7.1287930546 5.4187578991 3.6017904909 0.5012816492 0.7500000000 0.0789246085 3.3702068271 5.4187578991 1.2856734721 0.2369345946 0.7500000000 0.0282029586 10.8753959634 5.4187578991 1.2755259901 0.7642167202 0.7500000000 0.0282586662 9.8599152285 1.8062526330 33.7432197848 0.6968603080 0.2500000000 0.7372983500 5.7425625494 1.8062526330 35.1553760094 0.4077656476 0.2500000000 0.7679869529 10.3473261278 5.4187578991 36.4714137924 0.7314387933 0.7500000000 0.7968986699 3.6884309258 5.4187578991 36.6495064978 0.2636343833 0.7500000000 0.8005420681 -0.1427032405 5.4187578991 38.9479764798 -0.0052429154 0.7500000000 0.8505978693 7.1694490914 5.4187578991 39.5975667936 0.5085582632 0.7500000000 0.8650547675 -0.0824841765 1.8062526330 41.5875146624 -0.0006880385 0.2500000000 0.9082462080 7.0249068246 1.8062526330 42.1629205490 0.4987183508 0.2500000000 0.9210753915 10.7834930521 1.8062526330 44.4790375678 0.7630654054 0.2500000000 0.9717970414 3.2783039158 1.8062526330 44.4891850499 0.2357832798 0.2500000000 0.9717413338 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4414 0.0000 0.0002 14.2337 -0.0000 -0.0800 0.0000 0.8696 0.0000 -0.0000 7.2250 0.0000 0.0008 -0.0000 0.1372 -0.0241 -0.0000 45.7888 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.23375 a2= 7.22501 a3= 45.78886 a.u. a = 90.00000 b = 90.19709 g = 90.00000 deg. axis angle 19.14881 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4414 0.0000 0.0002 14.2337 -0.0000 -0.0800 0.0000 0.8696 0.0000 -0.0000 7.2250 0.0000 0.0008 -0.0000 0.1372 -0.0241 -0.0000 45.7888 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.293784651 5.418757899 12.021491255 0.000000000 2 8.411137330 5.418757899 10.609335031 0.000000000 3 3.806373751 1.806252633 9.293297248 0.000000000 4 10.465268953 1.806252633 9.115204542 0.000000000 5 0.062668973 1.806252633 6.840817053 0.000000000 6 6.984250788 1.806252633 6.167144246 0.000000000 7 0.002449909 5.418757899 4.201278870 0.000000000 8 7.128793055 5.418757899 3.601790491 0.000000000 9 3.370206827 5.418757899 1.285673472 0.000000000 10 10.875395963 5.418757899 1.275525990 0.000000000 11 9.859915228 1.806252633 33.743219785 0.000000000 12 5.742562549 1.806252633 35.155376009 0.000000000 13 10.347326128 5.418757899 36.471413792 0.000000000 14 3.688430926 5.418757899 36.649506498 0.000000000 15 -0.142703240 5.418757899 38.947976480 0.000000000 16 7.169449091 5.418757899 39.597566794 0.000000000 17 -0.082484176 1.806252633 41.587514662 0.000000000 18 7.024906825 1.806252633 42.162920549 0.000000000 19 10.783493052 1.806252633 44.479037568 0.000000000 20 3.278303916 1.806252633 44.489185050 0.000000000 === Symmetrized internal coordinates === 1 0.303139692 0.750000000 0.262701650 2 0.592234352 0.750000000 0.232013047 3 0.268561207 0.250000000 0.203101330 4 0.736365617 0.250000000 0.199457932 5 0.005242915 0.250000000 0.149402131 6 0.491441737 0.250000000 0.134945232 7 0.000688038 0.750000000 0.091753792 8 0.501281649 0.750000000 0.078924608 9 0.236934595 0.750000000 0.028202959 10 0.764216720 0.750000000 0.028258666 11 0.696860308 0.250000000 0.737298350 12 0.407765648 0.250000000 0.767986953 13 0.731438793 0.750000000 0.796898670 14 0.263634383 0.750000000 0.800542068 15 -0.005242915 0.750000000 0.850597869 16 0.508558263 0.750000000 0.865054768 17 -0.000688038 0.250000000 0.908246208 18 0.498718351 0.250000000 0.921075392 19 0.763065405 0.250000000 0.971797041 20 0.235783280 0.250000000 0.971741334 === Lattice parameters === a ,b ,c = 14.23375452 7.22501053 45.78886348 Bohr alpha,beta,gamma = 90.00000000 90.19708763 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 3.6125 0.0000 1.0000 0.0000 0.5000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 3.6125 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 59 KNXP,KNYP,KNZP = 19 10 59 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 59 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5105 40681 40681 !pwBS kgp_reduced = 40681 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40681 !kgp = 40681 !kgp_reduced = 40681 !|| ista_kngp, iend_kngp = 1, 2035, mp_kngp = 2035, kngp = 40681 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 792 n_rGpv = 19 10 59 mmdim = 38 20 118 !pwBS: g_list size = 38 20 118 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 104068416 54150400 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 82225984 82226112 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3261 0.0684 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1087 0.0684 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5129 5129 6325 !# JJT(=sum(iba)) = 10191 MEAN GRV = 3.99999182 !# pwbs kg_gamma = 0 ! iba( 1) = 5062, nbase( 5062, 1) = 6325 ! iba( 2) = 5129, nbase( 5129, 2) = 5737 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2035, mp_kgpm = 2035, kgpm = 40681 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5062 <> !|| ik = 2 iba( 2) = 5129 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002027657168 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2027657168D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40681 newldg = 13531 Ewald sum = 0.207819843538D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.86600 1 1 2 8 m_XC_cal_potential 0.08600 4 2 3 15 m_ES_Vnonlocal_W 0.04000 8 3 4 11 betar_dot_Psi 0.03600 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03200 42 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 16 evolve_WFs_in_subspace 0.01300 2 8 9 4 m_PP_local_part 0.01300 1 9 10 12 energy_eigen_values 0.01100 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00400 4 12 13 25 m_CD_mix_pulay 0.00100 1 13 14 14 m_ES_sort_eigen_values 0.00100 1 14 15 30 m_CD_wd_chgq 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 5629 145 1 1 ---- TOTAL ENERGY FOR 5629 -TH ITER= -48.970918473745 edel = 0.296344D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.343301621131 HA= 217.892155436368 XC= -21.959826331292 LO= -521.856287794114 NL= 17.790012955606 EW= 207.819843537869 PC= 0.000000000000 EN= -0.000117899312 PHYSICALLY CORRECT ENERGY = -48.970859524089 ### Warning(4202): Number of <> = 935, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 5629) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06300 24.14 6 1 2 17 decide_correction_vector 0.05700 21.84 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 16.86 54 3 4 20 prepare_Hloc_phi 0.04000 15.33 6 4 5 15 m_ES_Vnonlocal_W 0.03600 13.79 8 5 6 8 m_XC_cal_potential 0.02300 8.81 2 6 7 11 betar_dot_Psi 0.02300 8.81 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.75 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.60 6 9 10 22 m_CD_softpart 0.00700 2.68 1 10 Total cputime of ( 5629 )-th iteration 0.26100 / 1223.195 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5630 145 1 2 ---- TOTAL ENERGY FOR 5630 -TH ITER= -75.944726771974 edel = -0.269738D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.869538219824 HA= 303.169165278007 XC= -24.280193898710 LO= -616.302718038034 NL= 20.779638129069 EW= 207.819843537869 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 16, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5631 145 1 3 ---- TOTAL ENERGY FOR 5631 -TH ITER= -77.692792478412 edel = -0.174807D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.681607193698 HA= 301.173838322419 XC= -24.363552746482 LO= -613.635420456068 NL= 19.630891670151 EW= 207.819843537869 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5632 145 1 4 ---- TOTAL ENERGY FOR 5632 -TH ITER= -78.170629811999 edel = -0.477837D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.193005715366 HA= 297.916001844807 XC= -24.259083392322 LO= -609.730533941656 NL= 18.890136423937 EW= 207.819843537869 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5633 145 1 5 ---- TOTAL ENERGY FOR 5633 -TH ITER= -78.431728453658 edel = -0.261099D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.315550217915 HA= 293.638559031292 XC= -23.952744998917 LO= -603.886938036890 NL= 17.634001795073 EW= 207.819843537869 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5634 145 1 6 ---- TOTAL ENERGY FOR 5634 -TH ITER= -78.470963995040 edel = -0.392355D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.307862222015 HA= 292.731198046922 XC= -23.949244852298 LO= -602.969952173478 NL= 17.589329223929 EW= 207.819843537869 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5635 145 1 7 ---- TOTAL ENERGY FOR 5635 -TH ITER= -78.520762321808 edel = -0.497983D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.292702970957 HA= 290.871668357564 XC= -23.943590655922 LO= -601.046270450017 NL= 17.484883917742 EW= 207.819843537869 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5636 145 1 8 ---- TOTAL ENERGY FOR 5636 -TH ITER= -78.532015418533 edel = -0.112531D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.271812164299 HA= 290.381409018662 XC= -23.935669838844 LO= -600.531520149244 NL= 17.462109848726 EW= 207.819843537869 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5637 145 1 9 ---- TOTAL ENERGY FOR 5637 -TH ITER= -78.560898446405 edel = -0.288830D-01 : SOLVER = SUBMAT + RMM3 KI= 30.185474887997 HA= 288.792471881143 XC= -23.903193152078 LO= -598.888099499861 NL= 17.432603898524 EW= 207.819843537869 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1150, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 5637) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 20.75 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02900 18.24 36 2 3 11 betar_dot_Psi 0.02500 15.72 10 3 4 8 m_XC_cal_potential 0.02400 15.09 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.43 2 5 6 10 modified_gram_schmidt 0.01200 7.55 2 6 7 12 energy_eigen_values 0.00600 3.77 2 7 8 22 m_CD_softpart 0.00600 3.77 1 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 5637 )-th iteration 0.15900 / 1225.195 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5638 145 1 10 ---- TOTAL ENERGY FOR 5638 -TH ITER= -78.579134726261 edel = -0.182363D-01 : SOLVER = SUBMAT + RMM3 KI= 30.123028245524 HA= 287.167372068270 XC= -23.880271010109 LO= -597.210540831588 NL= 17.401433263774 EW= 207.819843537869 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1526, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5639 145 1 11 ---- TOTAL ENERGY FOR 5639 -TH ITER= -78.597129357081 edel = -0.179946D-01 : SOLVER = SUBMAT + RMM3 KI= 30.110027800345 HA= 285.606726602335 XC= -23.875115602401 LO= -595.653424929885 NL= 17.394813234656 EW= 207.819843537869 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3466, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5640 145 1 12 ---- TOTAL ENERGY FOR 5640 -TH ITER= -78.601130743733 edel = -0.400139D-02 : SOLVER = SUBMAT + RMM3 KI= 30.086716139801 HA= 283.995189660163 XC= -23.866074492345 LO= -594.023763963869 NL= 17.386958374648 EW= 207.819843537869 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2778, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5641 145 1 13 ---- TOTAL ENERGY FOR 5641 -TH ITER= -78.602742583089 edel = -0.161184D-02 : SOLVER = SUBMAT + RMM3 KI= 30.082086738220 HA= 284.530725472570 XC= -23.863404928821 LO= -594.568419501064 NL= 17.396426098137 EW= 207.819843537869 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3192, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5642 145 1 14 ---- TOTAL ENERGY FOR 5642 -TH ITER= -78.602606622128 edel = 0.135961D-03 : SOLVER = SUBMAT + RMM3 KI= 30.065756910480 HA= 284.450060955667 XC= -23.856044892316 LO= -594.468713335381 NL= 17.386490201554 EW= 207.819843537869 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2681, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5643 145 1 15 ---- TOTAL ENERGY FOR 5643 -TH ITER= -78.604735132737 edel = -0.212851D-02 : SOLVER = SUBMAT + RMM3 KI= 30.058224983509 HA= 283.689524102901 XC= -23.853937942574 LO= -593.702266722146 NL= 17.383876907705 EW= 207.819843537869 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2891, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5644 145 1 16 ---- TOTAL ENERGY FOR 5644 -TH ITER= -78.605017779117 edel = -0.282646D-03 : SOLVER = SUBMAT + RMM3 KI= 30.037054134383 HA= 283.426713563014 XC= -23.845699626784 LO= -593.410411383206 NL= 17.367481995607 EW= 207.819843537869 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1190, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5645 145 1 17 ---- TOTAL ENERGY FOR 5645 -TH ITER= -78.605214830056 edel = -0.197051D-03 : SOLVER = SUBMAT + RMM3 KI= 30.034699599595 HA= 283.623575112228 XC= -23.845293003129 LO= -593.605069134083 NL= 17.367029057464 EW= 207.819843537869 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5646 145 1 18 ---- TOTAL ENERGY FOR 5646 -TH ITER= -78.605263558492 edel = -0.487284D-04 : SOLVER = SUBMAT + RMM3 KI= 30.027857411139 HA= 283.534938799846 XC= -23.842702442977 LO= -593.508872614193 NL= 17.363671749823 EW= 207.819843537869 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5647 145 1 19 ---- TOTAL ENERGY FOR 5647 -TH ITER= -78.605275336099 edel = -0.117776D-04 : SOLVER = SUBMAT + RMM3 KI= 30.028844807933 HA= 283.534327974137 XC= -23.843105564870 LO= -593.510531532231 NL= 17.365345441062 EW= 207.819843537869 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5648 145 1 20 ---- TOTAL ENERGY FOR 5648 -TH ITER= -78.605315739707 edel = -0.404036D-04 : SOLVER = SUBMAT + RMM3 KI= 30.027591967974 HA= 283.414392526474 XC= -23.842500576022 LO= -593.389755781812 NL= 17.365112585811 EW= 207.819843537869 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5649 145 1 21 ---- TOTAL ENERGY FOR 5649 -TH ITER= -78.605317936494 edel = -0.219679D-05 : SOLVER = SUBMAT + RMM3 KI= 30.027146231731 HA= 283.395174605783 XC= -23.842338240881 LO= -593.369935913248 NL= 17.364791842252 EW= 207.819843537869 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5650 145 1 22 ---- TOTAL ENERGY FOR 5650 -TH ITER= -78.605319350298 edel = -0.141380D-05 : SOLVER = SUBMAT + RMM3 KI= 30.027587458234 HA= 283.399721293665 XC= -23.842502449467 LO= -593.375053555432 NL= 17.365084364834 EW= 207.819843537869 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5651 145 1 23 ---- TOTAL ENERGY FOR 5651 -TH ITER= -78.605319637436 edel = -0.287138D-06 : SOLVER = SUBMAT + RMM3 KI= 30.027507153374 HA= 283.396160788665 XC= -23.842466260302 LO= -593.371383466200 NL= 17.365018609159 EW= 207.819843537869 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5652 145 1 24 ---- TOTAL ENERGY FOR 5652 -TH ITER= -78.605320757014 edel = -0.111958D-05 : SOLVER = SUBMAT + RMM3 KI= 30.027573456128 HA= 283.413265883832 XC= -23.842499324689 LO= -593.388537291324 NL= 17.365032981169 EW= 207.819843537869 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5653 145 1 25 ---- TOTAL ENERGY FOR 5653 -TH ITER= -78.605320894296 edel = -0.137282D-06 : SOLVER = SUBMAT + RMM3 KI= 30.027579492478 HA= 283.419153351243 XC= -23.842499553919 LO= -593.394443062385 NL= 17.365045340418 EW= 207.819843537869 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5654 145 1 26 ---- TOTAL ENERGY FOR 5654 -TH ITER= -78.605320946332 edel = -0.520359D-07 : SOLVER = SUBMAT + RMM3 KI= 30.027560911842 HA= 283.419921874801 XC= -23.842490434144 LO= -593.395214984539 NL= 17.365058147839 EW= 207.819843537869 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5655 145 1 27 ---- TOTAL ENERGY FOR 5655 -TH ITER= -78.605321004523 edel = -0.581913D-07 : SOLVER = SUBMAT + RMM3 KI= 30.027534358853 HA= 283.418566319237 XC= -23.842477824748 LO= -593.393837707457 NL= 17.365050311722 EW= 207.819843537869 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5656 145 1 28 ---- TOTAL ENERGY FOR 5656 -TH ITER= -78.605321034305 edel = -0.297821D-07 : SOLVER = SUBMAT + RMM3 KI= 30.027519571414 HA= 283.417177122720 XC= -23.842471403002 LO= -593.392430962618 NL= 17.365041099312 EW= 207.819843537869 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5657 145 1 29 ---- TOTAL ENERGY FOR 5657 -TH ITER= -78.605321050618 edel = -0.163128D-07 : SOLVER = SUBMAT + RMM3 KI= 30.027503321562 HA= 283.415388608350 XC= -23.842465173782 LO= -593.390631369919 NL= 17.365040025302 EW= 207.819843537869 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5658 145 1 30 ---- TOTAL ENERGY FOR 5658 -TH ITER= -78.605321057414 edel = -0.679569D-08 : SOLVER = SUBMAT + RMM3 KI= 30.027496417389 HA= 283.415138348827 XC= -23.842462351836 LO= -593.390377443304 NL= 17.365040433642 EW= 207.819843537869 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5659 145 1 31 ---- TOTAL ENERGY FOR 5659 -TH ITER= -78.605321060704 edel = -0.329035D-08 : SOLVER = SUBMAT + RMM3 KI= 30.027492400480 HA= 283.415319054665 XC= -23.842461084507 LO= -593.390554743103 NL= 17.365039773891 EW= 207.819843537869 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5660 145 1 32 ---- TOTAL ENERGY FOR 5660 -TH ITER= -78.605321062430 edel = -0.172562D-08 : SOLVER = SUBMAT + RMM3 KI= 30.027496811125 HA= 283.415755719774 XC= -23.842462616313 LO= -593.390996421912 NL= 17.365041907027 EW= 207.819843537869 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1726D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 5660 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 2 8.411137 5.418758 10.609335 0.000090 0.000000 0.000996 0.001000 !forc 2 12 5.742563 1.806253 35.155376 -0.000090 0.000000 -0.000996 0.001000 !forc 3 11 9.859915 1.806253 33.743220 -0.000073 0.000000 -0.000848 0.000851 !forc 4 1 4.293785 5.418758 12.021491 0.000073 0.000000 0.000848 0.000851 !forc 5 4 10.465269 1.806253 9.115205 -0.000008 0.000000 0.000807 0.000807 !forc 6 14 3.688431 5.418758 36.649506 0.000008 0.000000 -0.000807 0.000807 !forc 7 13 10.347326 5.418758 36.471414 -0.000018 0.000000 -0.000723 0.000723 !forc 8 3 3.806374 1.806253 9.293297 0.000018 0.000000 0.000723 0.000723 !forc 9 5 0.062669 1.806253 6.840817 -0.000080 0.000000 0.000559 0.000565 !forc 10 15 -0.142703 5.418758 38.947976 0.000080 0.000000 -0.000559 0.000565 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 40681 newldg = 13531 Ewald sum = 0.207615308326D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 5660) >> no id subroutine name time(sec) r(%) count no(2) 1 8 m_XC_cal_potential 0.03600 17.39 3 1 2 15 m_ES_Vnonlocal_W 0.03600 17.39 8 2 3 13 m_ES_WF_in_Rspace(1) 0.03200 15.46 42 3 4 11 betar_dot_Psi 0.02800 13.53 12 4 5 26 m_Force_term_drv_of_flmt 0.01600 7.73 1 5 6 10 modified_gram_schmidt 0.01500 7.25 4 6 7 16 evolve_WFs_in_subspace 0.01400 6.76 2 7 8 12 energy_eigen_values 0.01000 4.83 4 8 9 22 m_CD_softpart 0.00700 3.38 1 9 10 6 m_IS_structure_factor 0.00100 0.48 1 10 Total cputime of ( 5660 )-th iteration 0.20700 / 1228.940 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5661 145 2 1 ---- TOTAL ENERGY FOR 5661 -TH ITER= -78.605346595293 edel = -0.255329D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.024360722029 HA= 283.213235659294 XC= -23.841154112140 LO= -592.981093462712 NL= 17.363996272631 EW= 207.615308325605 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 5661) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06400 24.43 6 1 2 17 decide_correction_vector 0.05800 22.14 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 16.41 54 3 4 20 prepare_Hloc_phi 0.03900 14.89 6 4 5 15 m_ES_Vnonlocal_W 0.03600 13.74 8 5 6 11 betar_dot_Psi 0.02400 9.16 10 6 7 8 m_XC_cal_potential 0.02400 9.16 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.73 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.20 6 9 10 22 m_CD_softpart 0.00700 2.67 1 10 Total cputime of ( 5661 )-th iteration 0.26200 / 1229.203 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5662 145 2 2 ---- TOTAL ENERGY FOR 5662 -TH ITER= -78.605346650783 edel = -0.554908D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.024238365768 HA= 283.203637481364 XC= -23.841113410901 LO= -592.971525735553 NL= 17.364108322933 EW= 207.615308325605 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 5662) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.07100 26.20 6 1 2 17 decide_correction_vector 0.05900 21.77 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 15.50 54 3 4 20 prepare_Hloc_phi 0.03800 14.02 6 4 5 15 m_ES_Vnonlocal_W 0.03400 12.55 8 5 6 11 betar_dot_Psi 0.02500 9.23 10 6 7 8 m_XC_cal_potential 0.02300 8.49 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.54 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01300 4.80 6 9 10 22 m_CD_softpart 0.00800 2.95 1 10 Total cputime of ( 5662 )-th iteration 0.27100 / 1229.473 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5663 145 2 3 ---- TOTAL ENERGY FOR 5663 -TH ITER= -78.605346747949 edel = -0.971659D-07 : SOLVER = SUBMAT + RMM3 KI= 30.024281056345 HA= 283.205789785258 XC= -23.841133661144 LO= -592.973740151318 NL= 17.364147897305 EW= 207.615308325605 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 8 Subroutines ( 5663) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03600 22.64 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02900 18.24 36 2 3 8 m_XC_cal_potential 0.02400 15.09 2 3 4 11 betar_dot_Psi 0.02200 13.84 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.43 2 5 6 10 modified_gram_schmidt 0.01300 8.18 2 6 7 22 m_CD_softpart 0.00700 4.40 1 7 8 12 energy_eigen_values 0.00600 3.77 2 8 Total cputime of ( 5663 )-th iteration 0.15900 / 1229.632 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5664 145 2 4 ---- TOTAL ENERGY FOR 5664 -TH ITER= -78.605346820938 edel = -0.729886D-07 : SOLVER = SUBMAT + RMM3 KI= 30.024325448280 HA= 283.208440927870 XC= -23.841149395821 LO= -592.976441566509 NL= 17.364169439637 EW= 207.615308325605 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5665 145 2 5 ---- TOTAL ENERGY FOR 5665 -TH ITER= -78.605346874234 edel = -0.532961D-07 : SOLVER = SUBMAT + RMM3 KI= 30.024398992526 HA= 283.213637467337 XC= -23.841177186944 LO= -592.981733832633 NL= 17.364219359874 EW= 207.615308325605 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5666 145 2 6 ---- TOTAL ENERGY FOR 5666 -TH ITER= -78.605346876394 edel = -0.216033D-08 : SOLVER = SUBMAT + RMM3 KI= 30.024396875318 HA= 283.213651580831 XC= -23.841175245201 LO= -592.981748328567 NL= 17.364219915620 EW= 207.615308325605 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5667 145 2 7 ---- TOTAL ENERGY FOR 5667 -TH ITER= -78.605346876656 edel = -0.261551D-09 : SOLVER = SUBMAT + RMM3 KI= 30.024399890478 HA= 283.213730514249 XC= -23.841175794192 LO= -592.981834796092 NL= 17.364224983297 EW= 207.615308325605 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.2616D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.947532117965D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 5667 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 2 8.411451 5.418758 10.612822 0.000096 0.000000 0.000943 0.000948 !forc 2 12 5.742249 1.806253 35.151889 -0.000096 0.000000 -0.000943 0.000948 !forc 3 11 9.859660 1.806253 33.740252 -0.000044 0.000000 -0.000818 0.000820 !forc 4 1 4.294039 5.418758 12.024459 0.000044 0.000000 0.000818 0.000820 !forc 5 4 10.465240 1.806253 9.118029 -0.000028 0.000000 0.000757 0.000757 !forc 6 14 3.688460 5.418758 36.646682 0.000028 0.000000 -0.000757 0.000757 !forc 7 13 10.347265 5.418758 36.468883 -0.000021 0.000000 -0.000691 0.000692 !forc 8 3 3.806435 1.806253 9.295828 0.000021 0.000000 0.000691 0.000692 !forc 9 5 0.062390 1.806253 6.842775 -0.000053 0.000000 0.000561 0.000563 !forc 10 15 -0.142425 5.418758 38.946019 0.000053 0.000000 -0.000561 0.000563 STRESS TENSOR KI 0.0042271308 0.0000000000 0.0000096313 0.0000000000 0.0042297478 0.0000000000 0.0000096313 0.0000000000 0.0042954378 STRESS TENSOR G1 -0.0004195439 0.0000000000 -0.0000044688 0.0000000000 -0.0004178203 0.0000000000 -0.0000044688 0.0000000000 -0.0004297990 STRESS TENSOR G2 0.0002972500 0.0000000000 0.0000029639 0.0000000000 0.0002971364 -0.0000000000 0.0000029639 -0.0000000000 0.0003034600 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014288309 -0.0000000000 0.0000000000 -0.0000000000 -0.0014288309 0.0000000000 -0.0000000000 0.0000000000 -0.0014288309 STRESS TENSOR XC -0.0015511247 0.0000000000 -0.0000015049 0.0000000000 -0.0015495147 0.0000000000 -0.0000015049 0.0000000000 -0.0015551699 STRESS TENSOR LO -0.1215330013 0.0000000000 0.0010980655 0.0000000000 -0.1234229992 0.0000000000 0.0010980655 0.0000000000 0.1171263415 STRESS TENSOR HA 0.0586443788 0.0000000000 -0.0003690340 0.0000000000 0.0594354829 -0.0000000000 -0.0003690340 -0.0000000000 -0.0579347706 STRESS TENSOR NL 0.0051727136 0.0000000000 -0.0000514947 0.0000000000 0.0051749594 0.0000000000 -0.0000514947 0.0000000000 0.0051408569 STRESS TENSOR EW 0.0550413250 0.0000000000 -0.0006849527 0.0000000000 0.0561233667 -0.0000000000 -0.0006849527 -0.0000000000 -0.0670742833 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000014221 0.0000000000 0.0000007104 0.0000000000 -0.0000089569 0.0000000000 0.0000007104 0.0000000000 -0.0000015875 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000014221 0.0000000000 0.0000007104 0.0000000000 -0.0000089569 0.0000000000 0.0000007104 0.0000000000 -0.0000015875 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.29403940 5.41875790 12.02445931 0.3031580 0.7500000 0.2627665 !ion 2 8.41145071 5.41875790 10.61282185 0.5922568 0.7500000 0.2320892 !ion 3 3.80643504 1.80625263 9.29582820 0.2685658 0.2500000 0.2031566 !ion 4 10.46523997 1.80625263 9.11802909 0.7363639 0.2500000 0.1995196 !ion 5 0.06239038 1.80625263 6.84277503 0.0052236 0.2500000 0.1494449 !ion 6 6.98419355 1.80625263 6.16903460 0.4914379 0.2500000 0.1349865 !ion 7 0.00234949 5.41875790 4.20263566 0.0006812 0.7500000 0.0917834 !ion 8 7.12881206 5.41875790 3.60276333 0.5012831 0.7500000 0.0789459 !ion 9 3.37005751 5.41875790 1.28607847 0.2369242 0.7500000 0.0282118 !ion 10 10.87533114 5.41875790 1.27586569 0.7642122 0.7500000 0.0282661 !ion 11 9.85966048 1.80625263 33.74025173 0.6968420 0.2500000 0.7372335 !ion 12 5.74224917 1.80625263 35.15188919 0.4077432 0.2500000 0.7679108 !ion 13 10.34726484 5.41875790 36.46888284 0.7314342 0.7500000 0.7968434 !ion 14 3.68845991 5.41875790 36.64668195 0.2636361 0.7500000 0.8004804 !ion 15 -0.14242465 5.41875790 38.94601850 -0.0052236 0.7500000 0.8505551 !ion 16 7.16950633 5.41875790 39.59567644 0.5085621 0.7500000 0.8650135 !ion 17 -0.08238376 1.80625263 41.58615788 -0.0006812 0.2500000 0.9082166 !ion 18 7.02488782 1.80625263 42.16194771 0.4987169 0.2500000 0.9210541 !ion 19 10.78364236 1.80625263 44.47863256 0.7630758 0.2500000 0.9717882 !ion 20 3.27836874 1.80625263 44.48884535 0.2357878 0.2500000 0.9717339 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05314433 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.006139 0.016992 0.024081 0.071190 0.082632 0.099104 ik = 2 0.029980 0.042922 0.049466 0.098265 0.099482 0.129577 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.03500 8 2 3 13 m_ES_WF_in_Rspace(1) 0.03000 36 3 4 11 betar_dot_Psi 0.02400 10 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01400 2 6 7 10 modified_gram_schmidt 0.01200 2 7 8 22 m_CD_softpart 0.00800 1 8 9 12 energy_eigen_values 0.00600 2 9 10 28 m_Force_term_Elocal_and_Epc 0.00100 1 10 11 30 m_CD_wd_chgq 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303158 0.750000 0.262766 4.2940 5.4188 12.0245 1 1 1 !** 2 0.592257 0.750000 0.232089 8.4115 5.4188 10.6128 1 1 1 !** 3 0.268566 0.250000 0.203157 3.8064 1.8063 9.2958 1 1 1 !** 4 0.736364 0.250000 0.199520 10.4652 1.8063 9.1180 1 1 1 !** 5 0.005224 0.250000 0.149445 0.0624 1.8063 6.8428 1 1 1 !** 6 0.491438 0.250000 0.134987 6.9842 1.8063 6.1690 1 1 1 !** 7 0.000681 0.750000 0.091783 0.0023 5.4188 4.2026 1 1 1 !** 8 0.501283 0.750000 0.078946 7.1288 5.4188 3.6028 1 1 1 !** 9 0.236924 0.750000 0.028212 3.3701 5.4188 1.2861 1 1 1 !** 10 0.764212 0.750000 0.028266 10.8753 5.4188 1.2759 1 1 1 !** 11 0.696842 0.250000 0.737234 9.8597 1.8063 33.7403 1 1 1 !** 12 0.407743 0.250000 0.767911 5.7422 1.8063 35.1519 1 1 1 !** 13 0.731434 0.750000 0.796843 10.3473 5.4188 36.4689 1 1 1 !** 14 0.263636 0.750000 0.800480 3.6885 5.4188 36.6467 1 1 1 !** 15 -0.005224 0.750000 0.850555 -0.1424 5.4188 38.9460 1 1 1 !** 16 0.508562 0.750000 0.865013 7.1695 5.4188 39.5957 1 1 1 !** 17 -0.000681 0.250000 0.908217 -0.0824 1.8063 41.5862 1 1 1 !** 18 0.498717 0.250000 0.921054 7.0249 1.8063 42.1619 1 1 1 !** 19 0.763076 0.250000 0.971788 10.7836 1.8063 44.4786 1 1 1 !** 20 0.235788 0.250000 0.971734 3.2784 1.8063 44.4888 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2337341463 -0.0000000000 -0.0240824926 b_vector -0.0000000000 7.2250105321 -0.0000000000 c_vector -0.0800342671 0.0000000000 45.7887935325 -- stress tensor obtained from iteration_unit_cell 145 -- 0.0000014221 0.0000000000 0.0000007104 0.0000000000 -0.0000089569 0.0000000000 0.0000007104 0.0000000000 -0.0000015875 -- current cps and pos -- 4.2940394000 5.4187578991 12.0244593144 0.3031579541 0.7500000000 0.2627664803 8.4114507124 5.4187578991 10.6128218541 0.5922567975 0.7500000000 0.2320892090 3.8064350388 1.8062526330 9.2958282015 0.2685658233 0.2500000000 0.2031566071 10.4652399706 1.8062526330 9.1180290853 0.7363639274 0.2500000000 0.1995196173 0.0623903817 1.8062526330 6.8427750284 0.0052235831 0.2500000000 0.1494448815 6.9841935511 1.8062526330 6.1690346040 0.4914379478 0.2500000000 0.1349865148 0.0023494910 5.4187578991 4.2026356559 0.0006811501 0.7500000000 0.0917834198 7.1288120561 5.4187578991 3.6027633299 0.5012831037 0.7500000000 0.0789458555 3.3700575146 5.4187578991 1.2860784750 0.2369241543 0.7500000000 0.0282117981 10.8753311383 5.4187578991 1.2758656883 0.7642122075 0.7500000000 0.0282660827 9.8596604792 1.8062526330 33.7402517255 0.6968420459 0.2500000000 0.7372335197 5.7422491668 1.8062526330 35.1518891858 0.4077432025 0.2500000000 0.7679107910 10.3472648404 5.4187578991 36.4688828385 0.7314341767 0.7500000000 0.7968433929 3.6884599086 5.4187578991 36.6466819547 0.2636360726 0.7500000000 0.8004803827 -0.1424246487 5.4187578991 38.9460185041 -0.0052235831 0.7500000000 0.8505551185 7.1695063282 5.4187578991 39.5956764359 0.5085620522 0.7500000000 0.8650134852 -0.0823837581 1.8062526330 41.5861578766 -0.0006811501 0.2500000000 0.9082165802 7.0248878232 1.8062526330 42.1619477101 0.4987168963 0.2500000000 0.9210541445 10.7836423646 1.8062526330 44.4786325650 0.7630758457 0.2500000000 0.9717882019 3.2783687410 1.8062526330 44.4888453516 0.2357877925 0.2500000000 0.9717339173 -- max. stress : 0.0000089569 -- -- force acting on the unit cell -- a_vector 0.0000202252 0.0000000000 0.0000101502 b_vector -0.0000000000 -0.0000647140 0.0000000000 c_vector 0.0000324156 -0.0000000000 -0.0000727468 !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0003113786 -0.0000000000 -0.0001451662 b_vector -0.0000000000 -0.0000710528 -0.0000000000 c_vector -0.0004700067 -0.0000000000 -0.0068435541 max: 0.0068435541 -- new lattice -- a_vector 14.2334227677 -0.0000000000 -0.0242276588 b_vector -0.0000000000 7.2249394793 -0.0000000000 c_vector -0.0805042738 0.0000000000 45.7819499784 -- new cps and pos -- 4.2938215012 5.4187046095 12.0226170495 0.3031579541 0.7500000000 0.2627664803 8.4111572129 5.4187046095 10.6111475634 0.5922567975 0.7500000000 0.2320892090 3.8062559282 1.8062348698 9.2943989016 0.2685658233 0.2500000000 0.2031566071 10.4649169072 1.8062348698 9.1165567668 0.7363639274 0.2500000000 0.1995196173 0.0623185151 1.8062348698 6.8417515360 0.0052235831 0.2500000000 0.1494448815 6.9839770833 1.8062348698 6.1680394763 0.4914379478 0.2500000000 0.1349865148 0.0023061401 5.4187046095 4.2020074322 0.0006811501 0.7500000000 0.0917834198 7.1286188622 5.4187046095 3.6021502903 0.5012831037 0.7500000000 0.0789458555 3.3699704818 5.4187046095 1.2858510126 0.2369241543 0.7500000000 0.0282117981 10.8750798937 5.4187046095 1.2755613101 0.7642122075 0.7500000000 0.0282660827 9.8590969928 1.8062348698 33.7351052702 0.6968420459 0.2500000000 0.7372335197 5.7417612811 1.8062348698 35.1465747563 0.4077432025 0.2500000000 0.7679107910 10.3466625658 5.4187046095 36.4633234181 0.7314341767 0.7500000000 0.7968433929 3.6880015868 5.4187046095 36.6411655528 0.2636360726 0.7500000000 0.8004803827 -0.1428227888 5.4187046095 38.9401984424 -0.0052235831 0.7500000000 0.8505551185 7.1689414107 5.4187046095 39.5896828433 0.5085620522 0.7500000000 0.8650134852 -0.0828104139 1.8062348698 41.5799425462 -0.0006811501 0.2500000000 0.9082165802 7.0242996318 1.8062348698 42.1555720293 0.4987168963 0.2500000000 0.9210541445 10.7829480122 1.8062348698 44.4718713070 0.7630758457 0.2500000000 0.9717882019 3.2778386003 1.8062348698 44.4821610095 0.2357877925 0.2500000000 0.9717339173 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4414 0.0000 0.0002 14.2334 -0.0000 -0.0805 0.0000 0.8697 0.0000 -0.0000 7.2249 0.0000 0.0008 -0.0000 0.1372 -0.0242 -0.0000 45.7819 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.23344 a2= 7.22494 a3= 45.78202 a.u. a = 90.00000 b = 90.19828 g = 90.00000 deg. axis angle 19.15071 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4414 0.0000 0.0002 14.2334 -0.0000 -0.0805 0.0000 0.8697 0.0000 -0.0000 7.2249 0.0000 0.0008 -0.0000 0.1372 -0.0242 -0.0000 45.7819 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.293821501 5.418704610 12.022617049 0.000000000 2 8.411157213 5.418704610 10.611147563 0.000000000 3 3.806255928 1.806234870 9.294398902 0.000000000 4 10.464916907 1.806234870 9.116556767 0.000000000 5 0.062318515 1.806234870 6.841751536 0.000000000 6 6.983977083 1.806234870 6.168039476 0.000000000 7 0.002306140 5.418704610 4.202007432 0.000000000 8 7.128618862 5.418704610 3.602150290 0.000000000 9 3.369970482 5.418704610 1.285851013 0.000000000 10 10.875079894 5.418704610 1.275561310 0.000000000 11 9.859096993 1.806234870 33.735105270 0.000000000 12 5.741761281 1.806234870 35.146574756 0.000000000 13 10.346662566 5.418704610 36.463323418 0.000000000 14 3.688001587 5.418704610 36.641165553 0.000000000 15 -0.142822789 5.418704610 38.940198442 0.000000000 16 7.168941411 5.418704610 39.589682843 0.000000000 17 -0.082810414 1.806234870 41.579942546 0.000000000 18 7.024299632 1.806234870 42.155572029 0.000000000 19 10.782948012 1.806234870 44.471871307 0.000000000 20 3.277838600 1.806234870 44.482161010 0.000000000 === Symmetrized internal coordinates === 1 0.303157954 0.750000000 0.262766480 2 0.592256798 0.750000000 0.232089209 3 0.268565823 0.250000000 0.203156607 4 0.736363927 0.250000000 0.199519617 5 0.005223583 0.250000000 0.149444882 6 0.491437948 0.250000000 0.134986515 7 0.000681150 0.750000000 0.091783420 8 0.501283104 0.750000000 0.078945855 9 0.236924154 0.750000000 0.028211798 10 0.764212208 0.750000000 0.028266083 11 0.696842046 0.250000000 0.737233520 12 0.407743202 0.250000000 0.767910791 13 0.731434177 0.750000000 0.796843393 14 0.263636073 0.750000000 0.800480383 15 -0.005223583 0.750000000 0.850555118 16 0.508562052 0.750000000 0.865013485 17 -0.000681150 0.250000000 0.908216580 18 0.498716896 0.250000000 0.921054145 19 0.763075846 0.250000000 0.971788202 20 0.235787792 0.250000000 0.971733917 === Lattice parameters === a ,b ,c = 14.23344339 7.22493948 45.78202076 Bohr alpha,beta,gamma = 90.00000000 90.19827729 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 3.6125 0.0000 1.0000 0.0000 0.5000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 3.6125 -0.0000 -1.0000 -0.0000 0.5000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 59 KNXP,KNYP,KNZP = 19 10 59 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 59 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5105 40673 40673 !pwBS kgp_reduced = 40673 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40673 !kgp = 40673 !kgp_reduced = 40673 !|| ista_kngp, iend_kngp = 1, 2034, mp_kngp = 2034, kngp = 40673 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 792 n_rGpv = 19 10 59 mmdim = 38 20 118 !pwBS: g_list size = 38 20 118 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 131156800 144457920 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 144458048 54096000 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3261 0.0684 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1087 0.0684 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5128 5128 6325 !# JJT(=sum(iba)) = 10189 MEAN GRV = 3.99961048 !# pwbs kg_gamma = 0 ! iba( 1) = 5061, nbase( 5061, 1) = 6325 ! iba( 2) = 5128, nbase( 5128, 2) = 5737 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2034, mp_kgpm = 2034, kgpm = 40673 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5061 <> !|| ik = 2 iba( 2) = 5128 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002028024647 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2028024647D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40673 newldg = 13525 Ewald sum = 0.207576301581D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 14 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.91000 1 1 2 8 m_XC_cal_potential 0.08700 4 2 3 13 m_ES_WF_in_Rspace(1) 0.03600 42 3 4 15 m_ES_Vnonlocal_W 0.03500 8 4 5 11 betar_dot_Psi 0.03000 12 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 10 modified_gram_schmidt 0.01500 4 8 9 16 evolve_WFs_in_subspace 0.01400 2 9 10 4 m_PP_local_part 0.01300 1 10 11 12 energy_eigen_values 0.01200 4 11 12 22 m_CD_softpart 0.00800 1 12 13 28 m_Force_term_Elocal_and_Epc 0.00100 1 13 14 30 m_CD_wd_chgq 0.00100 1 14 <> ---- iteration(total, unitcell, ionic, elelctronic) = 5668 146 1 1 ---- TOTAL ENERGY FOR 5668 -TH ITER= -48.808192017144 edel = 0.297972D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.907453897535 HA= 223.068926085163 XC= -21.926376525201 LO= -526.787841337923 NL= 17.353415615911 EW= 207.576301580733 PC= 0.000000000000 EN= -0.000071333361 PHYSICALLY CORRECT ENERGY = -48.808156350463 ### Warning(4202): Number of <> = 1181, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 5668) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05900 22.78 6 1 2 17 decide_correction_vector 0.05400 20.85 6 2 3 15 m_ES_Vnonlocal_W 0.04100 15.83 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04000 15.44 54 4 5 20 prepare_Hloc_phi 0.04000 15.44 6 5 6 11 betar_dot_Psi 0.02900 11.20 10 6 7 8 m_XC_cal_potential 0.02400 9.27 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.02 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.70 6 9 10 22 m_CD_softpart 0.00700 2.70 1 10 Total cputime of ( 5668 )-th iteration 0.25900 / 1231.652 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5669 146 1 2 ---- TOTAL ENERGY FOR 5669 -TH ITER= -75.906514931700 edel = -0.270983D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.799492059025 HA= 303.074774476506 XC= -24.235475476027 LO= -615.878520825923 NL= 20.757375003886 EW= 207.576301580733 PC= 0.000000000000 EN= -0.000461749900 PHYSICALLY CORRECT ENERGY = -75.906284056749 ### Warning(4202): Number of <> = 110, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5670 146 1 3 ---- TOTAL ENERGY FOR 5670 -TH ITER= -77.765778297706 edel = -0.185926D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.694947271778 HA= 299.725177653967 XC= -24.392249490272 LO= -612.064114603884 NL= 19.694159289971 EW= 207.576301580733 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5671 146 1 4 ---- TOTAL ENERGY FOR 5671 -TH ITER= -78.227455597662 edel = -0.461677D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.216999642597 HA= 295.938007641000 XC= -24.276263449768 LO= -607.604566516435 NL= 18.922065504210 EW= 207.576301580733 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5672 146 1 5 ---- TOTAL ENERGY FOR 5672 -TH ITER= -78.457426730090 edel = -0.229971D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.311945624479 HA= 292.666339586630 XC= -23.952059417120 LO= -602.695133777117 NL= 17.635179672305 EW= 207.576301580733 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5673 146 1 6 ---- TOTAL ENERGY FOR 5673 -TH ITER= -78.479152951140 edel = -0.217262D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.300035073292 HA= 292.211851087098 XC= -23.945757284720 LO= -602.206185262120 NL= 17.584601854578 EW= 207.576301580733 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5674 146 1 7 ---- TOTAL ENERGY FOR 5674 -TH ITER= -78.515054027538 edel = -0.359011D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.304338329344 HA= 290.927494971907 XC= -23.948190381536 LO= -600.877734176265 NL= 17.502735648280 EW= 207.576301580733 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5675 146 1 8 ---- TOTAL ENERGY FOR 5675 -TH ITER= -78.531999265802 edel = -0.169452D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.241888418900 HA= 290.190550318987 XC= -23.925377188769 LO= -600.055881498383 NL= 17.440519102730 EW= 207.576301580733 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 646, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5676 146 1 9 ---- TOTAL ENERGY FOR 5676 -TH ITER= -78.584332055433 edel = -0.523328D-01 : SOLVER = SUBMAT + RMM3 KI= 30.137164310319 HA= 286.685731979786 XC= -23.885505321214 LO= -596.493190606853 NL= 17.395166001796 EW= 207.576301580733 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1217, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 5676) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.00 8 1 2 11 betar_dot_Psi 0.02900 18.12 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 16.88 36 3 4 8 m_XC_cal_potential 0.02400 15.00 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.12 2 5 6 22 m_CD_softpart 0.00700 4.38 1 6 7 10 modified_gram_schmidt 0.00500 3.12 2 7 8 12 energy_eigen_values 0.00500 3.12 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 5676 )-th iteration 0.16000 / 1233.632 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5677 146 1 10 ---- TOTAL ENERGY FOR 5677 -TH ITER= -78.594170250104 edel = -0.983819D-02 : SOLVER = SUBMAT + RMM3 KI= 30.093146612790 HA= 285.404272436000 XC= -23.869492733094 LO= -595.179623401606 NL= 17.381225255073 EW= 207.576301580733 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5678 146 1 11 ---- TOTAL ENERGY FOR 5678 -TH ITER= -78.587867667930 edel = 0.630258D-02 : SOLVER = SUBMAT + RMM3 KI= 30.139887715184 HA= 286.593527965894 XC= -23.886516535260 LO= -596.427661398309 NL= 17.416593003828 EW= 207.576301580733 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1900, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5679 146 1 12 ---- TOTAL ENERGY FOR 5679 -TH ITER= -78.591867266002 edel = -0.399960D-02 : SOLVER = SUBMAT + RMM3 KI= 30.134962762032 HA= 285.971800216284 XC= -23.884018212795 LO= -595.810140718794 NL= 17.419227106538 EW= 207.576301580733 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3114, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5680 146 1 13 ---- TOTAL ENERGY FOR 5680 -TH ITER= -78.601755729232 edel = -0.988846D-02 : SOLVER = SUBMAT + RMM3 KI= 30.091169811131 HA= 284.580746203849 XC= -23.866685396655 LO= -594.385158418373 NL= 17.401870490082 EW= 207.576301580733 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4286, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5681 146 1 14 ---- TOTAL ENERGY FOR 5681 -TH ITER= -78.604519040708 edel = -0.276331D-02 : SOLVER = SUBMAT + RMM3 KI= 30.058426852875 HA= 283.639643311761 XC= -23.853438794227 LO= -593.406468442540 NL= 17.381016450690 EW= 207.576301580733 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3509, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 5681) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04200 24.85 8 1 2 8 m_XC_cal_potential 0.03300 19.53 2 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 17.16 36 3 4 11 betar_dot_Psi 0.02900 17.16 10 4 5 16 evolve_WFs_in_subspace 0.01200 7.10 2 5 6 22 m_CD_softpart 0.00700 4.14 1 6 7 12 energy_eigen_values 0.00500 2.96 2 7 8 10 modified_gram_schmidt 0.00400 2.37 2 8 9 25 m_CD_mix_pulay 0.00100 0.59 1 9 Total cputime of ( 5681 )-th iteration 0.16900 / 1234.442 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5682 146 1 15 ---- TOTAL ENERGY FOR 5682 -TH ITER= -78.604978292007 edel = -0.459251D-03 : SOLVER = SUBMAT + RMM3 KI= 30.021606365047 HA= 282.957077465854 XC= -23.839640848626 LO= -592.673334366714 NL= 17.353011511700 EW= 207.576301580733 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2847, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5683 146 1 16 ---- TOTAL ENERGY FOR 5683 -TH ITER= -78.604707639104 edel = 0.270653D-03 : SOLVER = SUBMAT + RMM3 KI= 30.017758041358 HA= 282.721326513067 XC= -23.838477299443 LO= -592.441013899037 NL= 17.359397424217 EW= 207.576301580733 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 5, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5684 146 1 17 ---- TOTAL ENERGY FOR 5684 -TH ITER= -78.605291603159 edel = -0.583964D-03 : SOLVER = SUBMAT + RMM3 KI= 30.025922976762 HA= 283.163593356467 XC= -23.842051606687 LO= -592.891384009180 NL= 17.362326098745 EW= 207.576301580733 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5685 146 1 18 ---- TOTAL ENERGY FOR 5685 -TH ITER= -78.605288946138 edel = 0.265702D-05 : SOLVER = SUBMAT + RMM3 KI= 30.029706554570 HA= 283.308230976141 XC= -23.843532825130 LO= -593.041461941129 NL= 17.365466708678 EW= 207.576301580733 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5686 146 1 19 ---- TOTAL ENERGY FOR 5686 -TH ITER= -78.605301423100 edel = -0.124770D-04 : SOLVER = SUBMAT + RMM3 KI= 30.029673397777 HA= 283.291663952195 XC= -23.843339420629 LO= -593.025803792446 NL= 17.366202859269 EW= 207.576301580733 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5687 146 1 20 ---- TOTAL ENERGY FOR 5687 -TH ITER= -78.605311096220 edel = -0.967312D-05 : SOLVER = SUBMAT + RMM3 KI= 30.029082617709 HA= 283.272111721154 XC= -23.843084282389 LO= -593.005778515975 NL= 17.366055782550 EW= 207.576301580733 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5688 146 1 21 ---- TOTAL ENERGY FOR 5688 -TH ITER= -78.605326656064 edel = -0.155598D-04 : SOLVER = SUBMAT + RMM3 KI= 30.026965428209 HA= 283.200191948219 XC= -23.842235995619 LO= -592.931464687285 NL= 17.364915069678 EW= 207.576301580733 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5689 146 1 22 ---- TOTAL ENERGY FOR 5689 -TH ITER= -78.605328133026 edel = -0.147696D-05 : SOLVER = SUBMAT + RMM3 KI= 30.026589549776 HA= 283.176587319857 XC= -23.842079597001 LO= -592.907603160594 NL= 17.364876174202 EW= 207.576301580733 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5690 146 1 23 ---- TOTAL ENERGY FOR 5690 -TH ITER= -78.605328067116 edel = 0.659103D-07 : SOLVER = SUBMAT + RMM3 KI= 30.026155136493 HA= 283.162932022246 XC= -23.841902930280 LO= -592.893425963569 NL= 17.364612087261 EW= 207.576301580733 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5691 146 1 24 ---- TOTAL ENERGY FOR 5691 -TH ITER= -78.605328207023 edel = -0.139907D-06 : SOLVER = SUBMAT + RMM3 KI= 30.026176947463 HA= 283.162091412019 XC= -23.841921356622 LO= -592.892606942144 NL= 17.364630151527 EW= 207.576301580733 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5692 146 1 25 ---- TOTAL ENERGY FOR 5692 -TH ITER= -78.605328489088 edel = -0.282065D-06 : SOLVER = SUBMAT + RMM3 KI= 30.026250520076 HA= 283.165215201799 XC= -23.841947867571 LO= -592.895801239228 NL= 17.364653315103 EW= 207.576301580733 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5693 146 1 26 ---- TOTAL ENERGY FOR 5693 -TH ITER= -78.605328770460 edel = -0.281372D-06 : SOLVER = SUBMAT + RMM3 KI= 30.026524548358 HA= 283.175960059537 XC= -23.842056978096 LO= -592.906866055456 NL= 17.364808074463 EW= 207.576301580733 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5694 146 1 27 ---- TOTAL ENERGY FOR 5694 -TH ITER= -78.605328791899 edel = -0.214394D-07 : SOLVER = SUBMAT + RMM3 KI= 30.026480136036 HA= 283.174882133840 XC= -23.842037453564 LO= -592.905744096370 NL= 17.364788907426 EW= 207.576301580733 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5695 146 1 28 ---- TOTAL ENERGY FOR 5695 -TH ITER= -78.605328824051 edel = -0.321521D-07 : SOLVER = SUBMAT + RMM3 KI= 30.026523985109 HA= 283.177523856804 XC= -23.842054329351 LO= -592.908421837298 NL= 17.364797919951 EW= 207.576301580733 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5696 146 1 29 ---- TOTAL ENERGY FOR 5696 -TH ITER= -78.605328834803 edel = -0.107512D-07 : SOLVER = SUBMAT + RMM3 KI= 30.026514731748 HA= 283.177400688495 XC= -23.842050647424 LO= -592.908285130239 NL= 17.364789941886 EW= 207.576301580733 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5697 146 1 30 ---- TOTAL ENERGY FOR 5697 -TH ITER= -78.605328839364 edel = -0.456181D-08 : SOLVER = SUBMAT + RMM3 KI= 30.026485134853 HA= 283.176450671936 XC= -23.842039392241 LO= -592.907309553153 NL= 17.364782718508 EW= 207.576301580733 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5698 146 1 31 ---- TOTAL ENERGY FOR 5698 -TH ITER= -78.605328841261 edel = -0.189615D-08 : SOLVER = SUBMAT + RMM3 KI= 30.026488314087 HA= 283.176435389073 XC= -23.842040842171 LO= -592.907301594640 NL= 17.364788311656 EW= 207.576301580733 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1896D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.971708303965D-03 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 5698 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 2 8.411157 5.418705 10.611148 0.000099 0.000000 0.000967 0.000972 !forc 2 12 5.741761 1.806235 35.146575 -0.000099 0.000000 -0.000967 0.000972 !forc 3 11 9.859097 1.806235 33.735105 -0.000045 0.000000 -0.000849 0.000850 !forc 4 1 4.293822 5.418705 12.022617 0.000045 0.000000 0.000849 0.000850 !forc 5 4 10.464917 1.806235 9.116557 -0.000014 0.000000 0.000782 0.000782 !forc 6 14 3.688002 5.418705 36.641166 0.000014 0.000000 -0.000782 0.000782 !forc 7 13 10.346663 5.418705 36.463323 -0.000010 0.000000 -0.000703 0.000703 !forc 8 3 3.806256 1.806235 9.294399 0.000010 0.000000 0.000703 0.000703 !forc 9 5 0.062319 1.806235 6.841752 -0.000056 0.000000 0.000571 0.000574 !forc 10 15 -0.142823 5.418705 38.940198 0.000056 0.000000 -0.000571 0.000574 STRESS TENSOR KI 0.0042281193 0.0000000000 0.0000096619 0.0000000000 0.0042307166 0.0000000000 0.0000096619 0.0000000000 0.0042966789 STRESS TENSOR G1 -0.0004196034 0.0000000000 -0.0000044680 0.0000000000 -0.0004178777 -0.0000000000 -0.0000044680 -0.0000000000 -0.0004298734 STRESS TENSOR G2 0.0002972951 0.0000000000 0.0000029632 0.0000000000 0.0002971803 0.0000000000 0.0000029632 0.0000000000 0.0003035151 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014291524 0.0000000000 -0.0000000000 0.0000000000 -0.0014291524 -0.0000000000 0.0000000000 -0.0000000000 -0.0014291524 STRESS TENSOR XC -0.0015514607 0.0000000000 -0.0000015048 0.0000000000 -0.0015498498 -0.0000000000 -0.0000015048 -0.0000000000 -0.0015555107 STRESS TENSOR LO -0.1215400596 0.0000000000 0.0011004084 0.0000000000 -0.1234303196 -0.0000000000 0.0011004084 -0.0000000000 0.1171334457 STRESS TENSOR HA 0.0586472089 0.0000000000 -0.0003702096 0.0000000000 0.0594384492 0.0000000000 -0.0003702096 0.0000000000 -0.0579377698 STRESS TENSOR NL 0.0051739331 0.0000000000 -0.0000514907 0.0000000000 0.0051761100 0.0000000000 -0.0000514907 0.0000000000 0.0051419195 STRESS TENSOR EW 0.0550439221 0.0000000000 -0.0006861192 0.0000000000 0.0561261262 0.0000000000 -0.0006861192 0.0000000000 -0.0670799344 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000016631 0.0000000000 0.0000007460 0.0000000000 -0.0000087675 0.0000000000 0.0000007460 0.0000000000 -0.0000011709 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000016631 0.0000000000 0.0000007460 0.0000000000 -0.0000087675 0.0000000000 0.0000007460 0.0000000000 -0.0000011709 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.29382150 5.41870461 12.02261705 0.3031580 0.7500000 0.2627665 !ion 2 8.41115721 5.41870461 10.61114756 0.5922568 0.7500000 0.2320892 !ion 3 3.80625593 1.80623487 9.29439890 0.2685658 0.2500000 0.2031566 !ion 4 10.46491691 1.80623487 9.11655677 0.7363639 0.2500000 0.1995196 !ion 5 0.06231852 1.80623487 6.84175154 0.0052236 0.2500000 0.1494449 !ion 6 6.98397708 1.80623487 6.16803948 0.4914379 0.2500000 0.1349865 !ion 7 0.00230614 5.41870461 4.20200743 0.0006812 0.7500000 0.0917834 !ion 8 7.12861886 5.41870461 3.60215029 0.5012831 0.7500000 0.0789459 !ion 9 3.36997048 5.41870461 1.28585101 0.2369242 0.7500000 0.0282118 !ion 10 10.87507989 5.41870461 1.27556131 0.7642122 0.7500000 0.0282661 !ion 11 9.85909699 1.80623487 33.73510527 0.6968420 0.2500000 0.7372335 !ion 12 5.74176128 1.80623487 35.14657476 0.4077432 0.2500000 0.7679108 !ion 13 10.34666257 5.41870461 36.46332342 0.7314342 0.7500000 0.7968434 !ion 14 3.68800159 5.41870461 36.64116555 0.2636361 0.7500000 0.8004804 !ion 15 -0.14282279 5.41870461 38.94019844 -0.0052236 0.7500000 0.8505551 !ion 16 7.16894141 5.41870461 39.58968284 0.5085621 0.7500000 0.8650135 !ion 17 -0.08281041 1.80623487 41.57994255 -0.0006812 0.2500000 0.9082166 !ion 18 7.02429963 1.80623487 42.15557203 0.4987169 0.2500000 0.9210541 !ion 19 10.78294801 1.80623487 44.47187131 0.7630758 0.2500000 0.9717882 !ion 20 3.27783860 1.80623487 44.48216101 0.2357878 0.2500000 0.9717339 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05524904 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.006172 0.017038 0.024131 0.071232 0.082682 0.099151 ik = 2 0.030025 0.042975 0.049518 0.098313 0.099523 0.129772 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.04200 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 36 3 4 11 betar_dot_Psi 0.02800 10 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01200 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00500 2 8 9 10 modified_gram_schmidt 0.00400 2 9 10 25 m_CD_mix_pulay 0.00200 1 10 11 30 m_CD_wd_chgq 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303158 0.750000 0.262766 4.2938 5.4187 12.0226 1 1 1 !** 2 0.592257 0.750000 0.232089 8.4112 5.4187 10.6111 1 1 1 !** 3 0.268566 0.250000 0.203157 3.8063 1.8062 9.2944 1 1 1 !** 4 0.736364 0.250000 0.199520 10.4649 1.8062 9.1166 1 1 1 !** 5 0.005224 0.250000 0.149445 0.0623 1.8062 6.8418 1 1 1 !** 6 0.491438 0.250000 0.134987 6.9840 1.8062 6.1680 1 1 1 !** 7 0.000681 0.750000 0.091783 0.0023 5.4187 4.2020 1 1 1 !** 8 0.501283 0.750000 0.078946 7.1286 5.4187 3.6022 1 1 1 !** 9 0.236924 0.750000 0.028212 3.3700 5.4187 1.2859 1 1 1 !** 10 0.764212 0.750000 0.028266 10.8751 5.4187 1.2756 1 1 1 !** 11 0.696842 0.250000 0.737234 9.8591 1.8062 33.7351 1 1 1 !** 12 0.407743 0.250000 0.767911 5.7418 1.8062 35.1466 1 1 1 !** 13 0.731434 0.750000 0.796843 10.3467 5.4187 36.4633 1 1 1 !** 14 0.263636 0.750000 0.800480 3.6880 5.4187 36.6412 1 1 1 !** 15 -0.005224 0.750000 0.850555 -0.1428 5.4187 38.9402 1 1 1 !** 16 0.508562 0.750000 0.865013 7.1689 5.4187 39.5897 1 1 1 !** 17 -0.000681 0.250000 0.908217 -0.0828 1.8062 41.5799 1 1 1 !** 18 0.498717 0.250000 0.921054 7.0243 1.8062 42.1556 1 1 1 !** 19 0.763076 0.250000 0.971788 10.7829 1.8062 44.4719 1 1 1 !** 20 0.235788 0.250000 0.971734 3.2778 1.8062 44.4822 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2334227677 -0.0000000000 -0.0242276588 b_vector -0.0000000000 7.2249394793 -0.0000000000 c_vector -0.0805042738 0.0000000000 45.7819499784 -- stress tensor obtained from iteration_unit_cell 146 -- 0.0000016631 0.0000000000 0.0000007460 0.0000000000 -0.0000087675 0.0000000000 0.0000007460 0.0000000000 -0.0000011709 -- current cps and pos -- 4.2938215012 5.4187046095 12.0226170495 0.3031579541 0.7500000000 0.2627664803 8.4111572129 5.4187046095 10.6111475634 0.5922567975 0.7500000000 0.2320892090 3.8062559282 1.8062348698 9.2943989016 0.2685658233 0.2500000000 0.2031566071 10.4649169072 1.8062348698 9.1165567668 0.7363639274 0.2500000000 0.1995196173 0.0623185151 1.8062348698 6.8417515360 0.0052235831 0.2500000000 0.1494448815 6.9839770833 1.8062348698 6.1680394763 0.4914379478 0.2500000000 0.1349865148 0.0023061401 5.4187046095 4.2020074322 0.0006811501 0.7500000000 0.0917834198 7.1286188622 5.4187046095 3.6021502903 0.5012831037 0.7500000000 0.0789458555 3.3699704818 5.4187046095 1.2858510126 0.2369241543 0.7500000000 0.0282117981 10.8750798937 5.4187046095 1.2755613101 0.7642122075 0.7500000000 0.0282660827 9.8590969928 1.8062348698 33.7351052702 0.6968420459 0.2500000000 0.7372335197 5.7417612811 1.8062348698 35.1465747563 0.4077432025 0.2500000000 0.7679107910 10.3466625658 5.4187046095 36.4633234181 0.7314341767 0.7500000000 0.7968433929 3.6880015868 5.4187046095 36.6411655528 0.2636360726 0.7500000000 0.8004803827 -0.1428227888 5.4187046095 38.9401984424 -0.0052235831 0.7500000000 0.8505551185 7.1689414107 5.4187046095 39.5896828433 0.5085620522 0.7500000000 0.8650134852 -0.0828104139 1.8062348698 41.5799425462 -0.0006811501 0.2500000000 0.9082165802 7.0242996318 1.8062348698 42.1555720293 0.4987168963 0.2500000000 0.9210541445 10.7829480122 1.8062348698 44.4718713070 0.7630758457 0.2500000000 0.9717882019 3.2778386003 1.8062348698 44.4821610095 0.2357877925 0.2500000000 0.9717339173 -- max. stress : 0.0000087675 -- -- force acting on the unit cell -- a_vector 0.0000236530 0.0000000000 0.0000106472 b_vector -0.0000000000 -0.0000633446 0.0000000000 c_vector 0.0000340217 -0.0000000000 -0.0000536673 !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0001976668 -0.0000000000 -0.0000931263 b_vector -0.0000000000 -0.0001242761 -0.0000000000 c_vector -0.0003020371 -0.0000000000 -0.0050356878 max: 0.0050356878 -- new lattice -- a_vector 14.2332251009 -0.0000000000 -0.0243207851 b_vector -0.0000000000 7.2248152033 -0.0000000000 c_vector -0.0808063108 0.0000000000 45.7769142906 -- new cps and pos -- 4.2936822117 5.4186114025 12.0212656075 0.3031579541 0.7500000000 0.2627664803 8.4109700438 5.4186114025 10.6099236799 0.5922567975 0.7500000000 0.2320892090 3.8061414808 1.8062038008 9.2933508578 0.2685658233 0.2500000000 0.2031566071 10.4647110901 1.8062038008 9.1154834735 0.7363639274 0.2500000000 0.1995196173 0.0622723446 1.8062038008 6.8409984918 0.0052235831 0.2500000000 0.1494448815 6.9838391714 1.8062038008 6.1673139606 0.4914379478 0.2500000000 0.1349865148 0.0022782835 5.4186114025 4.2015451762 0.0006811501 0.7500000000 0.0917834198 7.1284959306 5.4186114025 3.6017060610 0.5012831037 0.7500000000 0.0789458555 3.3699151287 5.4186114025 1.2856868830 0.2369241543 0.7500000000 0.0282117981 10.8749202969 5.4186114025 1.2753478027 0.7642122075 0.7500000000 0.0282660827 9.8587365784 1.8062038008 33.7313278980 0.6968420459 0.2500000000 0.7372335197 5.7414487463 1.8062038008 35.1426698256 0.4077432025 0.2500000000 0.7679107910 10.3462773092 5.4186114025 36.4592426477 0.7314341767 0.7500000000 0.7968433929 3.6877077000 5.4186114025 36.6371100320 0.2636360726 0.7500000000 0.8004803827 -0.1430786555 5.4186114025 38.9359157988 -0.0052235831 0.7500000000 0.8505551185 7.1685796187 5.4186114025 39.5852795449 0.5085620522 0.7500000000 0.8650134852 -0.0830845943 1.8062038008 41.5753691144 -0.0006811501 0.2500000000 0.9082165802 7.0239228595 1.8062038008 42.1508874445 0.4987168963 0.2500000000 0.9210541445 10.7825036614 1.8062038008 44.4669066226 0.7630758457 0.2500000000 0.9717882019 3.2774984932 1.8062038008 44.4772457028 0.2357877925 0.2500000000 0.9717339173 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4414 0.0000 0.0002 14.2332 -0.0000 -0.0808 0.0000 0.8697 0.0000 -0.0000 7.2248 0.0000 0.0008 -0.0000 0.1373 -0.0243 -0.0000 45.7769 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.23325 a2= 7.22482 a3= 45.77699 a.u. a = 90.00000 b = 90.19904 g = 90.00000 deg. axis angle 19.15214 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4414 0.0000 0.0002 14.2332 -0.0000 -0.0808 0.0000 0.8697 0.0000 -0.0000 7.2248 0.0000 0.0008 -0.0000 0.1373 -0.0243 -0.0000 45.7769 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.293682212 5.418611402 12.021265608 0.000000000 2 8.410970044 5.418611402 10.609923680 0.000000000 3 3.806141481 1.806203801 9.293350858 0.000000000 4 10.464711090 1.806203801 9.115483473 0.000000000 5 0.062272345 1.806203801 6.840998492 0.000000000 6 6.983839171 1.806203801 6.167313961 0.000000000 7 0.002278283 5.418611402 4.201545176 0.000000000 8 7.128495931 5.418611402 3.601706061 0.000000000 9 3.369915129 5.418611402 1.285686883 0.000000000 10 10.874920297 5.418611402 1.275347803 0.000000000 11 9.858736578 1.806203801 33.731327898 0.000000000 12 5.741448746 1.806203801 35.142669826 0.000000000 13 10.346277309 5.418611402 36.459242648 0.000000000 14 3.687707700 5.418611402 36.637110032 0.000000000 15 -0.143078655 5.418611402 38.935915799 0.000000000 16 7.168579619 5.418611402 39.585279545 0.000000000 17 -0.083084594 1.806203801 41.575369114 0.000000000 18 7.023922860 1.806203801 42.150887445 0.000000000 19 10.782503661 1.806203801 44.466906623 0.000000000 20 3.277498493 1.806203801 44.477245703 0.000000000 === Symmetrized internal coordinates === 1 0.303157954 0.750000000 0.262766480 2 0.592256798 0.750000000 0.232089209 3 0.268565823 0.250000000 0.203156607 4 0.736363927 0.250000000 0.199519617 5 0.005223583 0.250000000 0.149444882 6 0.491437948 0.250000000 0.134986515 7 0.000681150 0.750000000 0.091783420 8 0.501283104 0.750000000 0.078945855 9 0.236924154 0.750000000 0.028211798 10 0.764212208 0.750000000 0.028266083 11 0.696842046 0.250000000 0.737233520 12 0.407743202 0.250000000 0.767910791 13 0.731434177 0.750000000 0.796843393 14 0.263636073 0.750000000 0.800480383 15 -0.005223583 0.750000000 0.850555118 16 0.508562052 0.750000000 0.865013485 17 -0.000681150 0.250000000 0.908216580 18 0.498716896 0.250000000 0.921054145 19 0.763075846 0.250000000 0.971788202 20 0.235787792 0.250000000 0.971733917 === Lattice parameters === a ,b ,c = 14.23324588 7.22481520 45.77698561 Bohr alpha,beta,gamma = 90.00000000 90.19904264 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 3.6124 0.0000 1.0000 0.0000 0.5000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 3.6124 -0.0000 -1.0000 -0.0000 0.5000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 59 KNXP,KNYP,KNZP = 19 10 59 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 59 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5105 40669 40669 !pwBS kgp_reduced = 40669 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40669 !kgp = 40669 !kgp_reduced = 40669 !|| ista_kngp, iend_kngp = 1, 2034, mp_kngp = 2034, kngp = 40669 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 790 n_rGpv = 19 10 59 mmdim = 38 20 118 !pwBS: g_list size = 38 20 118 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 156306688 53689344 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 53689536 144533120 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3261 0.0684 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1087 0.0684 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5125 5125 6325 !# JJT(=sum(iba)) = 10186 MEAN GRV = 3.99971579 !# pwbs kg_gamma = 0 ! iba( 1) = 5061, nbase( 5061, 1) = 6325 ! iba( 2) = 5125, nbase( 5125, 2) = 5737 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2034, mp_kgpm = 2034, kgpm = 40669 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5061 <> !|| ik = 2 iba( 2) = 5125 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002028310844 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2028310844D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40669 newldg = 13525 Ewald sum = 0.207549663528D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 14 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.89900 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 15 m_ES_Vnonlocal_W 0.04200 8 3 4 13 m_ES_WF_in_Rspace(1) 0.03400 42 4 5 11 betar_dot_Psi 0.03300 12 5 6 2 m_PP_vanderbilt_type 0.01900 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 4 m_PP_local_part 0.01300 1 8 9 16 evolve_WFs_in_subspace 0.01200 2 9 10 12 energy_eigen_values 0.01100 4 10 11 10 modified_gram_schmidt 0.00700 4 11 12 22 m_CD_softpart 0.00700 1 12 13 25 m_CD_mix_pulay 0.00200 1 13 14 30 m_CD_wd_chgq 0.00100 1 14 <> ---- iteration(total, unitcell, ionic, elelctronic) = 5699 147 1 1 ---- TOTAL ENERGY FOR 5699 -TH ITER= -48.319396165358 edel = 0.302859D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.459058402333 HA= 215.527815569476 XC= -21.863181010603 LO= -518.377321578066 NL= 17.384568923479 EW= 207.549663528023 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1424, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 5699) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06300 24.14 6 1 2 17 decide_correction_vector 0.05800 22.22 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 16.48 54 3 4 20 prepare_Hloc_phi 0.03800 14.56 6 4 5 15 m_ES_Vnonlocal_W 0.03400 13.03 8 5 6 11 betar_dot_Psi 0.02500 9.58 10 6 7 8 m_XC_cal_potential 0.02400 9.20 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.75 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01300 4.98 6 9 10 22 m_CD_softpart 0.00700 2.68 1 10 Total cputime of ( 5699 )-th iteration 0.26100 / 1238.594 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5700 147 1 2 ---- TOTAL ENERGY FOR 5700 -TH ITER= -76.048931255529 edel = -0.277295D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.744212994752 HA= 302.455418042416 XC= -24.272207323808 LO= -615.173787207182 NL= 20.647768710270 EW= 207.549663528023 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 131, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5701 147 1 3 ---- TOTAL ENERGY FOR 5701 -TH ITER= -77.760133301115 edel = -0.171120D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.670963509523 HA= 299.843364956806 XC= -24.379528414463 LO= -612.062379777347 NL= 19.617782896343 EW= 207.549663528023 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5702 147 1 4 ---- TOTAL ENERGY FOR 5702 -TH ITER= -78.204231835412 edel = -0.444099D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.201413518956 HA= 296.948521633261 XC= -24.269035742269 LO= -608.530661078470 NL= 18.895866305087 EW= 207.549663528023 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5703 147 1 5 ---- TOTAL ENERGY FOR 5703 -TH ITER= -78.435615178843 edel = -0.231383D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.321520863984 HA= 293.364590189826 XC= -23.956356550804 LO= -603.364271775224 NL= 17.649238565353 EW= 207.549663528023 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 5703) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.07200 26.57 6 1 2 17 decide_correction_vector 0.05800 21.40 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 15.50 54 3 4 20 prepare_Hloc_phi 0.03800 14.02 6 4 5 15 m_ES_Vnonlocal_W 0.03500 12.92 8 5 6 11 betar_dot_Psi 0.02500 9.23 10 6 7 8 m_XC_cal_potential 0.02300 8.49 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.54 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01400 5.17 6 9 10 22 m_CD_softpart 0.00800 2.95 1 10 Total cputime of ( 5703 )-th iteration 0.27100 / 1239.647 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5704 147 1 6 ---- TOTAL ENERGY FOR 5704 -TH ITER= -78.463111523087 edel = -0.274963D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.318356299083 HA= 292.769095966326 XC= -23.953046878796 LO= -602.749984837707 NL= 17.602804399984 EW= 207.549663528023 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 5704) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06300 24.23 6 1 2 17 decide_correction_vector 0.05700 21.92 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 16.92 54 3 4 20 prepare_Hloc_phi 0.03900 15.00 6 4 5 15 m_ES_Vnonlocal_W 0.03600 13.85 8 5 6 8 m_XC_cal_potential 0.02400 9.23 2 6 7 11 betar_dot_Psi 0.02300 8.85 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.77 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.62 6 9 10 22 m_CD_softpart 0.00700 2.69 1 10 Total cputime of ( 5704 )-th iteration 0.26000 / 1239.907 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5705 147 1 7 ---- TOTAL ENERGY FOR 5705 -TH ITER= -78.521723061277 edel = -0.586115D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.285655841124 HA= 290.587933968992 XC= -23.941667767588 LO= -600.474809460407 NL= 17.471500828579 EW= 207.549663528023 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5706 147 1 8 ---- TOTAL ENERGY FOR 5706 -TH ITER= -78.543899657319 edel = -0.221766D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.219122698226 HA= 289.563580860284 XC= -23.917608637739 LO= -599.375594702707 NL= 17.416936596593 EW= 207.549663528023 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 226, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5707 147 1 9 ---- TOTAL ENERGY FOR 5707 -TH ITER= -78.589080019978 edel = -0.451804D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.126792488845 HA= 286.160287069826 XC= -23.882949307326 LO= -595.952174627476 NL= 17.409300828130 EW= 207.549663528023 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 998, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5708 147 1 10 ---- TOTAL ENERGY FOR 5708 -TH ITER= -78.595123741703 edel = -0.604372D-02 : SOLVER = SUBMAT + PKOSUGI KI= 30.103406773279 HA= 285.301623416639 XC= -23.874572223137 LO= -595.070863285011 NL= 17.395618048504 EW= 207.549663528023 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2634, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5709 147 1 11 ---- TOTAL ENERGY FOR 5709 -TH ITER= -78.599097213143 edel = -0.397347D-02 : SOLVER = SUBMAT + RMM3 KI= 30.101285713491 HA= 285.028596953307 XC= -23.871985900301 LO= -594.803256265826 NL= 17.396598758162 EW= 207.549663528023 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3234, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 5709) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03400 21.25 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02800 17.50 36 2 3 11 betar_dot_Psi 0.02400 15.00 10 3 4 8 m_XC_cal_potential 0.02300 14.37 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.38 2 5 6 10 modified_gram_schmidt 0.01300 8.12 2 6 7 22 m_CD_softpart 0.00700 4.38 1 7 8 12 energy_eigen_values 0.00600 3.75 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 5709 )-th iteration 0.16000 / 1241.113 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5710 147 1 12 ---- TOTAL ENERGY FOR 5710 -TH ITER= -78.601806008090 edel = -0.270879D-02 : SOLVER = SUBMAT + RMM3 KI= 30.090399041051 HA= 284.489481759912 XC= -23.867585735653 LO= -594.260291801831 NL= 17.396527200406 EW= 207.549663528023 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4194, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5711 147 1 13 ---- TOTAL ENERGY FOR 5711 -TH ITER= -78.604225036192 edel = -0.241903D-02 : SOLVER = SUBMAT + RMM3 KI= 30.064585021530 HA= 283.809652495791 XC= -23.856415413693 LO= -593.558284246413 NL= 17.386573578569 EW= 207.549663528023 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4424, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5712 147 1 14 ---- TOTAL ENERGY FOR 5712 -TH ITER= -78.604824869212 edel = -0.599833D-03 : SOLVER = SUBMAT + RMM3 KI= 30.050411356954 HA= 283.505017156840 XC= -23.850725174715 LO= -593.230263801430 NL= 17.371072065116 EW= 207.549663528023 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2539, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5713 147 1 15 ---- TOTAL ENERGY FOR 5713 -TH ITER= -78.605049676104 edel = -0.224807D-03 : SOLVER = SUBMAT + RMM3 KI= 30.044021585502 HA= 283.501208424672 XC= -23.848488107176 LO= -593.224158520838 NL= 17.372703413713 EW= 207.549663528023 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2214, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5714 147 1 16 ---- TOTAL ENERGY FOR 5714 -TH ITER= -78.605214933806 edel = -0.165258D-03 : SOLVER = SUBMAT + RMM3 KI= 30.031290135910 HA= 283.182318035296 XC= -23.843880660492 LO= -592.890630426276 NL= 17.366024453733 EW= 207.549663528023 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5715 147 1 17 ---- TOTAL ENERGY FOR 5715 -TH ITER= -78.605278652263 edel = -0.637185D-04 : SOLVER = SUBMAT + RMM3 KI= 30.029372810654 HA= 283.232799568774 XC= -23.843364063704 LO= -592.937309520393 NL= 17.363559024383 EW= 207.549663528023 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5716 147 1 18 ---- TOTAL ENERGY FOR 5716 -TH ITER= -78.605294007836 edel = -0.153556D-04 : SOLVER = SUBMAT + RMM3 KI= 30.027536231878 HA= 283.188882145361 XC= -23.842685210272 LO= -592.892086997843 NL= 17.363396295017 EW= 207.549663528023 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5717 147 1 19 ---- TOTAL ENERGY FOR 5717 -TH ITER= -78.605302973195 edel = -0.896536D-05 : SOLVER = SUBMAT + RMM3 KI= 30.028037106570 HA= 283.150676059398 XC= -23.842753857056 LO= -592.856069907686 NL= 17.365144097556 EW= 207.549663528023 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5718 147 1 20 ---- TOTAL ENERGY FOR 5718 -TH ITER= -78.605302916828 edel = 0.563668D-07 : SOLVER = SUBMAT + RMM3 KI= 30.027771034648 HA= 283.122711531323 XC= -23.842604948610 LO= -592.827991844474 NL= 17.365147782262 EW= 207.549663528023 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5719 147 1 21 ---- TOTAL ENERGY FOR 5719 -TH ITER= -78.605305636614 edel = -0.271979D-05 : SOLVER = SUBMAT + RMM3 KI= 30.028256798919 HA= 283.143679167238 XC= -23.842787370956 LO= -592.849500195831 NL= 17.365382435992 EW= 207.549663528023 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5720 147 1 22 ---- TOTAL ENERGY FOR 5720 -TH ITER= -78.605306173603 edel = -0.536989D-06 : SOLVER = SUBMAT + RMM3 KI= 30.028202645438 HA= 283.144894408712 XC= -23.842756368911 LO= -592.850649637991 NL= 17.365339251125 EW= 207.549663528023 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5721 147 1 23 ---- TOTAL ENERGY FOR 5721 -TH ITER= -78.605306475556 edel = -0.301953D-06 : SOLVER = SUBMAT + RMM3 KI= 30.028165141588 HA= 283.150050235488 XC= -23.842751038597 LO= -592.855704275936 NL= 17.365269933877 EW= 207.549663528023 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5722 147 1 24 ---- TOTAL ENERGY FOR 5722 -TH ITER= -78.605306582918 edel = -0.107361D-06 : SOLVER = SUBMAT + RMM3 KI= 30.028148504654 HA= 283.152211999789 XC= -23.842744979500 LO= -592.857846496482 NL= 17.365260860598 EW= 207.549663528023 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5723 147 1 25 ---- TOTAL ENERGY FOR 5723 -TH ITER= -78.605306665518 edel = -0.826004D-07 : SOLVER = SUBMAT + RMM3 KI= 30.028082819130 HA= 283.150635646079 XC= -23.842718572818 LO= -592.856233088297 NL= 17.365263002364 EW= 207.549663528023 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5724 147 1 26 ---- TOTAL ENERGY FOR 5724 -TH ITER= -78.605306693514 edel = -0.279964D-07 : SOLVER = SUBMAT + RMM3 KI= 30.028068604033 HA= 283.151383688906 XC= -23.842713603904 LO= -592.856969865777 NL= 17.365260955204 EW= 207.549663528023 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5725 147 1 27 ---- TOTAL ENERGY FOR 5725 -TH ITER= -78.605306702199 edel = -0.868441D-08 : SOLVER = SUBMAT + RMM3 KI= 30.028100131060 HA= 283.152290671765 XC= -23.842725824452 LO= -592.857913395235 NL= 17.365278186639 EW= 207.549663528023 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5726 147 1 28 ---- TOTAL ENERGY FOR 5726 -TH ITER= -78.605306724369 edel = -0.221702D-07 : SOLVER = SUBMAT + RMM3 KI= 30.028099258708 HA= 283.151754698291 XC= -23.842724966622 LO= -592.857380463653 NL= 17.365281220884 EW= 207.549663528023 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5727 147 1 29 ---- TOTAL ENERGY FOR 5727 -TH ITER= -78.605306729070 edel = -0.470133D-08 : SOLVER = SUBMAT + RMM3 KI= 30.028083363974 HA= 283.151230713817 XC= -23.842718358548 LO= -592.856840222470 NL= 17.365274246133 EW= 207.549663528023 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5728 147 1 30 ---- TOTAL ENERGY FOR 5728 -TH ITER= -78.605306731288 edel = -0.221817D-08 : SOLVER = SUBMAT + RMM3 KI= 30.028084237820 HA= 283.151359310380 XC= -23.842718580570 LO= -592.856971288075 NL= 17.365276061134 EW= 207.549663528023 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5729 147 1 31 ---- TOTAL ENERGY FOR 5729 -TH ITER= -78.605306725696 edel = 0.559251D-08 : SOLVER = SUBMAT + RMM3 KI= 30.028084016772 HA= 283.151280738607 XC= -23.842718417912 LO= -592.856893674078 NL= 17.365277082891 EW= 207.549663528023 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5730 147 1 32 ---- TOTAL ENERGY FOR 5730 -TH ITER= -78.605306726448 edel = -0.752578D-09 : SOLVER = SUBMAT + RMM3 KI= 30.028082837154 HA= 283.151338300155 XC= -23.842717981849 LO= -592.856949841152 NL= 17.365276431219 EW= 207.549663528023 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.7526D-09 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 5730 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 2 8.410970 5.418611 10.609924 0.000098 0.000000 0.000982 0.000987 !forc 2 12 5.741449 1.806204 35.142670 -0.000098 0.000000 -0.000982 0.000987 !forc 3 11 9.858737 1.806204 33.731328 -0.000047 0.000000 -0.000875 0.000876 !forc 4 1 4.293682 5.418611 12.021266 0.000047 0.000000 0.000875 0.000876 !forc 5 4 10.464711 1.806204 9.115483 -0.000002 0.000000 0.000797 0.000797 !forc 6 14 3.687708 5.418611 36.637110 0.000002 0.000000 -0.000797 0.000797 !forc 7 13 10.346277 5.418611 36.459243 -0.000001 0.000000 -0.000711 0.000711 !forc 8 3 3.806141 1.806204 9.293351 0.000001 0.000000 0.000711 0.000711 !forc 9 5 0.062272 1.806204 6.840998 -0.000056 0.000000 0.000579 0.000582 !forc 10 15 -0.143079 5.418611 38.935916 0.000056 0.000000 -0.000579 0.000582 STRESS TENSOR KI 0.0042288769 0.0000000000 0.0000096736 0.0000000000 0.0042314907 0.0000000000 0.0000096736 0.0000000000 0.0042976247 STRESS TENSOR G1 -0.0004196505 -0.0000000000 -0.0000044671 -0.0000000000 -0.0004179230 0.0000000000 -0.0000044671 0.0000000000 -0.0004299306 STRESS TENSOR G2 0.0002973309 0.0000000000 0.0000029625 0.0000000000 0.0002972151 -0.0000000000 0.0000029625 -0.0000000000 0.0003035578 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014294041 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014294041 0.0000000000 -0.0000000000 0.0000000000 -0.0014294041 STRESS TENSOR XC -0.0015517237 -0.0000000000 -0.0000015046 -0.0000000000 -0.0015501121 0.0000000000 -0.0000015046 0.0000000000 -0.0015557769 STRESS TENSOR LO -0.1215470393 -0.0000000000 0.0011019504 -0.0000000000 -0.1234377497 0.0000000000 0.0011019504 0.0000000000 0.1171403953 STRESS TENSOR HA 0.0586502215 0.0000000000 -0.0003709709 0.0000000000 0.0594416137 -0.0000000000 -0.0003709709 -0.0000000000 -0.0579407520 STRESS TENSOR NL 0.0051748417 0.0000000000 -0.0000515157 0.0000000000 0.0051770491 0.0000000000 -0.0000515157 0.0000000000 0.0051427108 STRESS TENSOR EW 0.0550466418 0.0000000000 -0.0006868782 0.0000000000 0.0561291259 -0.0000000000 -0.0006868782 -0.0000000000 -0.0670850907 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000018190 -0.0000000000 0.0000007544 -0.0000000000 -0.0000085822 -0.0000000000 0.0000007544 -0.0000000000 -0.0000008889 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000018190 -0.0000000000 0.0000007544 -0.0000000000 -0.0000085822 -0.0000000000 0.0000007544 -0.0000000000 -0.0000008889 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.29368221 5.41861140 12.02126561 0.3031580 0.7500000 0.2627665 !ion 2 8.41097004 5.41861140 10.60992368 0.5922568 0.7500000 0.2320892 !ion 3 3.80614148 1.80620380 9.29335086 0.2685658 0.2500000 0.2031566 !ion 4 10.46471109 1.80620380 9.11548347 0.7363639 0.2500000 0.1995196 !ion 5 0.06227234 1.80620380 6.84099849 0.0052236 0.2500000 0.1494449 !ion 6 6.98383917 1.80620380 6.16731396 0.4914379 0.2500000 0.1349865 !ion 7 0.00227828 5.41861140 4.20154518 0.0006812 0.7500000 0.0917834 !ion 8 7.12849593 5.41861140 3.60170606 0.5012831 0.7500000 0.0789459 !ion 9 3.36991513 5.41861140 1.28568688 0.2369242 0.7500000 0.0282118 !ion 10 10.87492030 5.41861140 1.27534780 0.7642122 0.7500000 0.0282661 !ion 11 9.85873658 1.80620380 33.73132790 0.6968420 0.2500000 0.7372335 !ion 12 5.74144875 1.80620380 35.14266983 0.4077432 0.2500000 0.7679108 !ion 13 10.34627731 5.41861140 36.45924265 0.7314342 0.7500000 0.7968434 !ion 14 3.68770770 5.41861140 36.63711003 0.2636361 0.7500000 0.8004804 !ion 15 -0.14307866 5.41861140 38.93591580 -0.0052236 0.7500000 0.8505551 !ion 16 7.16857962 5.41861140 39.58527954 0.5085621 0.7500000 0.8650135 !ion 17 -0.08308459 1.80620380 41.57536911 -0.0006812 0.2500000 0.9082166 !ion 18 7.02392286 1.80620380 42.15088744 0.4987169 0.2500000 0.9210541 !ion 19 10.78250366 1.80620380 44.46690662 0.7630758 0.2500000 0.9717882 !ion 20 3.27749849 1.80620380 44.47724570 0.2357878 0.2500000 0.9717339 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05891601 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.006193 0.017070 0.024167 0.071261 0.082715 0.099183 ik = 2 0.030056 0.043013 0.049555 0.098344 0.099552 0.129687 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07400 3 1 2 15 m_ES_Vnonlocal_W 0.03400 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 36 3 4 11 betar_dot_Psi 0.02300 10 4 5 16 evolve_WFs_in_subspace 0.01600 2 5 6 26 m_Force_term_drv_of_flmt 0.01600 1 6 7 10 modified_gram_schmidt 0.01300 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00600 2 9 10 25 m_CD_mix_pulay 0.00200 1 10 11 28 m_Force_term_Elocal_and_Epc 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303158 0.750000 0.262766 4.2937 5.4186 12.0213 1 1 1 !** 2 0.592257 0.750000 0.232089 8.4110 5.4186 10.6099 1 1 1 !** 3 0.268566 0.250000 0.203157 3.8061 1.8062 9.2934 1 1 1 !** 4 0.736364 0.250000 0.199520 10.4647 1.8062 9.1155 1 1 1 !** 5 0.005224 0.250000 0.149445 0.0623 1.8062 6.8410 1 1 1 !** 6 0.491438 0.250000 0.134987 6.9838 1.8062 6.1673 1 1 1 !** 7 0.000681 0.750000 0.091783 0.0023 5.4186 4.2015 1 1 1 !** 8 0.501283 0.750000 0.078946 7.1285 5.4186 3.6017 1 1 1 !** 9 0.236924 0.750000 0.028212 3.3699 5.4186 1.2857 1 1 1 !** 10 0.764212 0.750000 0.028266 10.8749 5.4186 1.2753 1 1 1 !** 11 0.696842 0.250000 0.737234 9.8587 1.8062 33.7313 1 1 1 !** 12 0.407743 0.250000 0.767911 5.7414 1.8062 35.1427 1 1 1 !** 13 0.731434 0.750000 0.796843 10.3463 5.4186 36.4592 1 1 1 !** 14 0.263636 0.750000 0.800480 3.6877 5.4186 36.6371 1 1 1 !** 15 -0.005224 0.750000 0.850555 -0.1431 5.4186 38.9359 1 1 1 !** 16 0.508562 0.750000 0.865013 7.1686 5.4186 39.5853 1 1 1 !** 17 -0.000681 0.250000 0.908217 -0.0831 1.8062 41.5754 1 1 1 !** 18 0.498717 0.250000 0.921054 7.0239 1.8062 42.1509 1 1 1 !** 19 0.763076 0.250000 0.971788 10.7825 1.8062 44.4669 1 1 1 !** 20 0.235788 0.250000 0.971734 3.2775 1.8062 44.4772 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2332251009 -0.0000000000 -0.0243207851 b_vector -0.0000000000 7.2248152033 -0.0000000000 c_vector -0.0808063108 0.0000000000 45.7769142906 -- stress tensor obtained from iteration_unit_cell 147 -- 0.0000018190 -0.0000000000 0.0000007544 -0.0000000000 -0.0000085822 -0.0000000000 0.0000007544 -0.0000000000 -0.0000008889 -- current cps and pos -- 4.2936822117 5.4186114025 12.0212656075 0.3031579541 0.7500000000 0.2627664803 8.4109700438 5.4186114025 10.6099236799 0.5922567975 0.7500000000 0.2320892090 3.8061414808 1.8062038008 9.2933508578 0.2685658233 0.2500000000 0.2031566071 10.4647110901 1.8062038008 9.1154834735 0.7363639274 0.2500000000 0.1995196173 0.0622723446 1.8062038008 6.8409984918 0.0052235831 0.2500000000 0.1494448815 6.9838391714 1.8062038008 6.1673139606 0.4914379478 0.2500000000 0.1349865148 0.0022782835 5.4186114025 4.2015451762 0.0006811501 0.7500000000 0.0917834198 7.1284959306 5.4186114025 3.6017060610 0.5012831037 0.7500000000 0.0789458555 3.3699151287 5.4186114025 1.2856868830 0.2369241543 0.7500000000 0.0282117981 10.8749202969 5.4186114025 1.2753478027 0.7642122075 0.7500000000 0.0282660827 9.8587365784 1.8062038008 33.7313278980 0.6968420459 0.2500000000 0.7372335197 5.7414487463 1.8062038008 35.1426698256 0.4077432025 0.2500000000 0.7679107910 10.3462773092 5.4186114025 36.4592426477 0.7314341767 0.7500000000 0.7968433929 3.6877077000 5.4186114025 36.6371100320 0.2636360726 0.7500000000 0.8004803827 -0.1430786555 5.4186114025 38.9359157988 -0.0052235831 0.7500000000 0.8505551185 7.1685796187 5.4186114025 39.5852795449 0.5085620522 0.7500000000 0.8650134852 -0.0830845943 1.8062038008 41.5753691144 -0.0006811501 0.2500000000 0.9082165802 7.0239228595 1.8062038008 42.1508874445 0.4987168963 0.2500000000 0.9210541445 10.7825036614 1.8062038008 44.4669066226 0.7630758457 0.2500000000 0.9717882019 3.2774984932 1.8062038008 44.4772457028 0.2357877925 0.2500000000 0.9717339173 -- max. stress : 0.0000085822 -- -- force acting on the unit cell -- a_vector 0.0000258712 0.0000000000 0.0000107594 b_vector -0.0000000000 -0.0000620048 0.0000000000 c_vector 0.0000343878 -0.0000000000 -0.0000407510 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0001189838 -0.0000000000 -0.0000581746 b_vector -0.0000000000 -0.0001674452 -0.0000000000 c_vector -0.0001892773 -0.0000000000 -0.0038784149 max: 0.0038784149 -- new lattice -- a_vector 14.2331061171 -0.0000000000 -0.0243789597 b_vector -0.0000000000 7.2246477581 -0.0000000000 c_vector -0.0809955882 0.0000000000 45.7730358757 -- new cps and pos -- 4.2935964050 5.4184858186 12.0202288540 0.3031579541 0.7500000000 0.2627664803 8.4108556456 5.4184858186 10.6089890873 0.5922567975 0.7500000000 0.2320892090 3.8060710729 1.8061619395 9.2925473084 0.2685658233 0.2500000000 0.2031566071 10.4645857102 1.8061619395 9.1146668159 0.7363639274 0.2500000000 0.1995196173 0.0622434366 1.8061619395 6.8404185786 0.0052235831 0.2500000000 0.1494448815 6.9837551483 1.8061619395 6.1667618376 0.4914379478 0.2500000000 0.1349865148 0.0022608299 5.4184858186 4.2011891623 0.0006811501 0.7500000000 0.0917834198 7.1284213433 5.4184858186 3.6013707142 0.5012831037 0.7500000000 0.0789458555 3.3698815987 5.4184858186 1.2855636829 0.2369241543 0.7500000000 0.0282117981 10.8748240179 5.4184858186 1.2751937173 0.7642122075 0.7500000000 0.0282660827 9.8585141239 1.8061619395 33.7284280620 0.6968420459 0.2500000000 0.7372335197 5.7412548833 1.8061619395 35.1396678287 0.4077432025 0.2500000000 0.7679107910 10.3460394560 5.4184858186 36.4561096076 0.7314341767 0.7500000000 0.7968433929 3.6875248188 5.4184858186 36.6339901001 0.2636360726 0.7500000000 0.8004803827 -0.1432390248 5.4184858186 38.9326172971 -0.0052235831 0.7500000000 0.8505551185 7.1683553806 5.4184858186 39.5818950784 0.5085620522 0.7500000000 0.8650134852 -0.0832564181 1.8061619395 41.5718467133 -0.0006811501 0.2500000000 0.9082165802 7.0236891856 1.8061619395 42.1472862018 0.4987168963 0.2500000000 0.9210541445 10.7822289302 1.8061619395 44.4630932331 0.7630758457 0.2500000000 0.9717882019 3.2772865110 1.8061619395 44.4734631987 0.2357877925 0.2500000000 0.9717339173 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4414 0.0000 0.0002 14.2331 -0.0000 -0.0810 0.0000 0.8697 0.0000 -0.0000 7.2246 0.0000 0.0008 -0.0000 0.1373 -0.0244 -0.0000 45.7730 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.23313 a2= 7.22465 a3= 45.77311 a.u. a = 90.00000 b = 90.19952 g = 90.00000 deg. axis angle 19.15328 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4414 0.0000 0.0002 14.2331 -0.0000 -0.0810 0.0000 0.8697 0.0000 -0.0000 7.2246 0.0000 0.0008 -0.0000 0.1373 -0.0244 -0.0000 45.7730 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.293596405 5.418485819 12.020228854 0.000000000 2 8.410855646 5.418485819 10.608989087 0.000000000 3 3.806071073 1.806161940 9.292547308 0.000000000 4 10.464585710 1.806161940 9.114666816 0.000000000 5 0.062243437 1.806161940 6.840418579 0.000000000 6 6.983755148 1.806161940 6.166761838 0.000000000 7 0.002260830 5.418485819 4.201189162 0.000000000 8 7.128421343 5.418485819 3.601370714 0.000000000 9 3.369881599 5.418485819 1.285563683 0.000000000 10 10.874824018 5.418485819 1.275193717 0.000000000 11 9.858514124 1.806161940 33.728428062 0.000000000 12 5.741254883 1.806161940 35.139667829 0.000000000 13 10.346039456 5.418485819 36.456109608 0.000000000 14 3.687524819 5.418485819 36.633990100 0.000000000 15 -0.143239025 5.418485819 38.932617297 0.000000000 16 7.168355381 5.418485819 39.581895078 0.000000000 17 -0.083256418 1.806161940 41.571846713 0.000000000 18 7.023689186 1.806161940 42.147286202 0.000000000 19 10.782228930 1.806161940 44.463093233 0.000000000 20 3.277286511 1.806161940 44.473463199 0.000000000 === Symmetrized internal coordinates === 1 0.303157954 0.750000000 0.262766480 2 0.592256798 0.750000000 0.232089209 3 0.268565823 0.250000000 0.203156607 4 0.736363927 0.250000000 0.199519617 5 0.005223583 0.250000000 0.149444882 6 0.491437948 0.250000000 0.134986515 7 0.000681150 0.750000000 0.091783420 8 0.501283104 0.750000000 0.078945855 9 0.236924154 0.750000000 0.028211798 10 0.764212208 0.750000000 0.028266083 11 0.696842046 0.250000000 0.737233520 12 0.407743202 0.250000000 0.767910791 13 0.731434177 0.750000000 0.796843393 14 0.263636073 0.750000000 0.800480383 15 -0.005223583 0.750000000 0.850555118 16 0.508562052 0.750000000 0.865013485 17 -0.000681150 0.250000000 0.908216580 18 0.498716896 0.250000000 0.921054145 19 0.763075846 0.250000000 0.971788202 20 0.235787792 0.250000000 0.971733917 === Lattice parameters === a ,b ,c = 14.23312700 7.22464776 45.77310754 Bohr alpha,beta,gamma = 90.00000000 90.19952314 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 3.6123 0.0000 1.0000 0.0000 0.5000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 3.6123 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 59 KNXP,KNYP,KNZP = 19 10 59 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 59 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5105 40655 40655 !pwBS kgp_reduced = 40655 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40655 !kgp = 40655 !kgp_reduced = 40655 !|| ista_kngp, iend_kngp = 1, 2033, mp_kngp = 2033, kngp = 40655 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 791 n_rGpv = 19 10 59 mmdim = 38 20 118 !pwBS: g_list size = 38 20 118 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 144531328 82208896 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 156301376 156301568 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3261 0.0684 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1087 0.0684 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5124 5124 6325 !# JJT(=sum(iba)) = 10185 MEAN GRV = 3.99986635 !# pwbs kg_gamma = 0 ! iba( 1) = 5061, nbase( 5061, 1) = 6325 ! iba( 2) = 5124, nbase( 5124, 2) = 5737 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2033, mp_kgpm = 2033, kgpm = 40655 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5061 <> !|| ik = 2 iba( 2) = 5124 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002028546707 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2028546707D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40655 newldg = 13525 Ewald sum = 0.207531169710D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.89800 1 1 2 8 m_XC_cal_potential 0.08700 4 2 3 15 m_ES_Vnonlocal_W 0.03400 8 3 4 13 m_ES_WF_in_Rspace(1) 0.03300 42 4 5 11 betar_dot_Psi 0.02900 12 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 16 evolve_WFs_in_subspace 0.01600 2 7 8 26 m_Force_term_drv_of_flmt 0.01600 1 8 9 10 modified_gram_schmidt 0.01500 4 9 10 4 m_PP_local_part 0.01300 1 10 11 12 energy_eigen_values 0.01100 4 11 12 22 m_CD_softpart 0.00700 1 12 13 25 m_CD_mix_pulay 0.00200 1 13 14 28 m_Force_term_Elocal_and_Epc 0.00100 1 14 15 30 m_CD_wd_chgq 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 5731 148 1 1 ---- TOTAL ENERGY FOR 5731 -TH ITER= -49.792513123641 edel = 0.288128D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.088367028873 HA= 222.154737449716 XC= -21.968954029306 LO= -526.014056295810 NL= 17.416351742254 EW= 207.531169710400 PC= 0.000000000000 EN= -0.000128729769 PHYSICALLY CORRECT ENERGY = -49.792448758757 ### Warning(4202): Number of <> = 976, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 5731) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.31 6 1 2 17 decide_correction_vector 0.05600 21.54 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 16.54 54 3 4 15 m_ES_Vnonlocal_W 0.04100 15.77 8 4 5 20 prepare_Hloc_phi 0.03900 15.00 6 5 6 11 betar_dot_Psi 0.02700 10.38 10 6 7 8 m_XC_cal_potential 0.02400 9.23 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.38 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00800 3.08 6 9 10 22 m_CD_softpart 0.00800 3.08 1 10 Total cputime of ( 5731 )-th iteration 0.26000 / 1245.874 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5732 148 1 2 ---- TOTAL ENERGY FOR 5732 -TH ITER= -75.999334222394 edel = -0.262068D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.775121194762 HA= 303.218779408939 XC= -24.270890580116 LO= -615.999937469934 NL= 20.746531202525 EW= 207.531169710400 PC= 0.000000000000 EN= -0.000107688971 PHYSICALLY CORRECT ENERGY = -75.999280377908 ### Warning(4202): Number of <> = 29, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5733 148 1 3 ---- TOTAL ENERGY FOR 5733 -TH ITER= -77.846376413999 edel = -0.184704D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.637547934739 HA= 298.384946843446 XC= -24.368316624246 LO= -610.677875700327 NL= 19.646151421989 EW= 207.531169710400 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5734 148 1 4 ---- TOTAL ENERGY FOR 5734 -TH ITER= -78.253537509179 edel = -0.407161D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.179750566069 HA= 295.805138522896 XC= -24.262328286485 LO= -607.406827524935 NL= 18.899559502877 EW= 207.531169710400 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5735 148 1 5 ---- TOTAL ENERGY FOR 5735 -TH ITER= -78.436280461087 edel = -0.182743D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.304873523202 HA= 293.352667675532 XC= -23.950251443827 LO= -603.295014932519 NL= 17.620275006124 EW= 207.531169710400 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5736 148 1 6 ---- TOTAL ENERGY FOR 5736 -TH ITER= -78.460715622125 edel = -0.244352D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.305379590687 HA= 292.833354995162 XC= -23.948294863248 LO= -602.766015756266 NL= 17.583690701141 EW= 207.531169710400 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5737 148 1 7 ---- TOTAL ENERGY FOR 5737 -TH ITER= -78.530603908312 edel = -0.698883D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.301685294870 HA= 290.197266622457 XC= -23.947760024835 LO= -600.113121453643 NL= 17.500155942439 EW= 207.531169710400 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5738 148 1 8 ---- TOTAL ENERGY FOR 5738 -TH ITER= -78.546972017041 edel = -0.163681D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.214125345643 HA= 289.386172905211 XC= -23.915837377815 LO= -599.179958579684 NL= 17.417355979204 EW= 207.531169710400 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 434, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5739 148 1 9 ---- TOTAL ENERGY FOR 5739 -TH ITER= -78.583410226211 edel = -0.364382D-01 : SOLVER = SUBMAT + RMM3 KI= 30.141072642150 HA= 286.831172102800 XC= -23.887348708800 LO= -596.596455453746 NL= 17.396979480985 EW= 207.531169710400 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1238, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 5739) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.79 8 1 2 11 betar_dot_Psi 0.03000 18.87 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02600 16.35 36 3 4 8 m_XC_cal_potential 0.02300 14.47 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.18 2 5 6 22 m_CD_softpart 0.00700 4.40 1 6 7 12 energy_eigen_values 0.00500 3.14 2 7 8 10 modified_gram_schmidt 0.00200 1.26 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 5739 )-th iteration 0.15900 / 1247.852 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5740 148 1 10 ---- TOTAL ENERGY FOR 5740 -TH ITER= -78.593053630906 edel = -0.964340D-02 : SOLVER = SUBMAT + RMM3 KI= 30.100852710726 HA= 285.696598636239 XC= -23.872666802208 LO= -595.431679244575 NL= 17.382671358512 EW= 207.531169710400 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1276, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5741 148 1 11 ---- TOTAL ENERGY FOR 5741 -TH ITER= -78.595803976191 edel = -0.275035D-02 : SOLVER = SUBMAT + RMM3 KI= 30.125366595366 HA= 285.551563437855 XC= -23.880841207051 LO= -595.335440624347 NL= 17.412378111586 EW= 207.531169710400 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3107, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5742 148 1 12 ---- TOTAL ENERGY FOR 5742 -TH ITER= -78.599419989011 edel = -0.361601D-02 : SOLVER = SUBMAT + RMM3 KI= 30.119005949488 HA= 284.703722019081 XC= -23.877879196437 LO= -594.487831661055 NL= 17.412393189511 EW= 207.531169710400 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3226, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5743 148 1 13 ---- TOTAL ENERGY FOR 5743 -TH ITER= -78.603329259162 edel = -0.390927D-02 : SOLVER = SUBMAT + RMM3 KI= 30.074855069601 HA= 284.013961878604 XC= -23.859886062855 LO= -593.760199423490 NL= 17.396769568578 EW= 207.531169710400 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4151, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5744 148 1 14 ---- TOTAL ENERGY FOR 5744 -TH ITER= -78.603849031703 edel = -0.519773D-03 : SOLVER = SUBMAT + RMM3 KI= 30.036235143824 HA= 283.445652965078 XC= -23.844774335416 LO= -593.141312337931 NL= 17.369179822341 EW= 207.531169710400 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2679, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5745 148 1 15 ---- TOTAL ENERGY FOR 5745 -TH ITER= -78.604901772678 edel = -0.105274D-02 : SOLVER = SUBMAT + RMM3 KI= 30.042606849710 HA= 283.530469673313 XC= -23.848427667707 LO= -593.227201368915 NL= 17.366481030522 EW= 207.531169710400 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2594, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5746 148 1 16 ---- TOTAL ENERGY FOR 5746 -TH ITER= -78.604944789772 edel = -0.430171D-04 : SOLVER = SUBMAT + RMM3 KI= 30.040013033535 HA= 283.315731806108 XC= -23.847374501968 LO= -593.010743844938 NL= 17.366259007092 EW= 207.531169710400 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5747 148 1 17 ---- TOTAL ENERGY FOR 5747 -TH ITER= -78.605198384573 edel = -0.253595D-03 : SOLVER = SUBMAT + RMM3 KI= 30.036260460726 HA= 283.347365228321 XC= -23.846202778052 LO= -593.040214857988 NL= 17.366423852020 EW= 207.531169710400 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5748 148 1 18 ---- TOTAL ENERGY FOR 5748 -TH ITER= -78.605277768798 edel = -0.793842D-04 : SOLVER = SUBMAT + RMM3 KI= 30.030478243822 HA= 283.205177524306 XC= -23.843882904444 LO= -592.892830461565 NL= 17.364610118682 EW= 207.531169710400 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5749 148 1 19 ---- TOTAL ENERGY FOR 5749 -TH ITER= -78.605290215457 edel = -0.124467D-04 : SOLVER = SUBMAT + RMM3 KI= 30.030610345960 HA= 283.185399805605 XC= -23.843787795422 LO= -592.874943295359 NL= 17.366261013359 EW= 207.531169710400 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5750 148 1 20 ---- TOTAL ENERGY FOR 5750 -TH ITER= -78.605296621832 edel = -0.640638D-05 : SOLVER = SUBMAT + RMM3 KI= 30.029149980611 HA= 283.132921712090 XC= -23.843143871400 LO= -592.820815556110 NL= 17.365421402577 EW= 207.531169710400 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 5750) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 23.53 8 1 2 8 m_XC_cal_potential 0.03200 18.82 2 2 3 11 betar_dot_Psi 0.03000 17.65 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02600 15.29 36 4 5 16 evolve_WFs_in_subspace 0.01300 7.65 2 5 6 22 m_CD_softpart 0.00800 4.71 1 6 7 12 energy_eigen_values 0.00500 2.94 2 7 8 10 modified_gram_schmidt 0.00300 1.76 2 8 9 23 m_CD_hardpart 0.00100 0.59 1 9 10 25 m_CD_mix_pulay 0.00100 0.59 1 10 Total cputime of ( 5750 )-th iteration 0.17000 / 1249.616 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5751 148 1 21 ---- TOTAL ENERGY FOR 5751 -TH ITER= -78.605298297293 edel = -0.167546D-05 : SOLVER = SUBMAT + RMM3 KI= 30.029250044426 HA= 283.120038635135 XC= -23.843215078031 LO= -592.807960192281 NL= 17.365418583058 EW= 207.531169710400 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 5751) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.00 8 1 2 11 betar_dot_Psi 0.02900 18.12 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 17.50 36 3 4 8 m_XC_cal_potential 0.02400 15.00 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.75 2 5 6 22 m_CD_softpart 0.00700 4.38 1 6 7 12 energy_eigen_values 0.00600 3.75 2 7 8 10 modified_gram_schmidt 0.00200 1.25 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 10 25 m_CD_mix_pulay 0.00100 0.62 1 10 Total cputime of ( 5751 )-th iteration 0.16000 / 1249.776 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5752 148 1 22 ---- TOTAL ENERGY FOR 5752 -TH ITER= -78.605299009440 edel = -0.712147D-06 : SOLVER = SUBMAT + RMM3 KI= 30.029611091333 HA= 283.119765140038 XC= -23.843348225290 LO= -592.808162014208 NL= 17.365665288288 EW= 207.531169710400 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5753 148 1 23 ---- TOTAL ENERGY FOR 5753 -TH ITER= -78.605299566484 edel = -0.557044D-06 : SOLVER = SUBMAT + RMM3 KI= 30.029524706212 HA= 283.121141538451 XC= -23.843313132953 LO= -592.809441308613 NL= 17.365618920019 EW= 207.531169710400 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5754 148 1 24 ---- TOTAL ENERGY FOR 5754 -TH ITER= -78.605300099028 edel = -0.532544D-06 : SOLVER = SUBMAT + RMM3 KI= 30.029623238747 HA= 283.131576456055 XC= -23.843355200956 LO= -592.819973801129 NL= 17.365659497855 EW= 207.531169710400 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5755 148 1 25 ---- TOTAL ENERGY FOR 5755 -TH ITER= -78.605300253320 edel = -0.154292D-06 : SOLVER = SUBMAT + RMM3 KI= 30.029513536963 HA= 283.134336564338 XC= -23.843313677659 LO= -592.822594195097 NL= 17.365587807734 EW= 207.531169710400 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5756 148 1 26 ---- TOTAL ENERGY FOR 5756 -TH ITER= -78.605300311069 edel = -0.577489D-07 : SOLVER = SUBMAT + RMM3 KI= 30.029484087472 HA= 283.135595461245 XC= -23.843301439147 LO= -592.823836116604 NL= 17.365587985565 EW= 207.531169710400 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5757 148 1 27 ---- TOTAL ENERGY FOR 5757 -TH ITER= -78.605300332290 edel = -0.212215D-07 : SOLVER = SUBMAT + RMM3 KI= 30.029459328222 HA= 283.134967990312 XC= -23.843290969400 LO= -592.823189073450 NL= 17.365582681626 EW= 207.531169710400 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5758 148 1 28 ---- TOTAL ENERGY FOR 5758 -TH ITER= -78.605300354585 edel = -0.222952D-07 : SOLVER = SUBMAT + RMM3 KI= 30.029461878109 HA= 283.134200882778 XC= -23.843291725882 LO= -592.822428121822 NL= 17.365587021831 EW= 207.531169710400 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5759 148 1 29 ---- TOTAL ENERGY FOR 5759 -TH ITER= -78.605300363671 edel = -0.908587D-08 : SOLVER = SUBMAT + RMM3 KI= 30.029460954426 HA= 283.134223628030 XC= -23.843290175677 LO= -592.822454428463 NL= 17.365589947613 EW= 207.531169710400 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5760 148 1 30 ---- TOTAL ENERGY FOR 5760 -TH ITER= -78.605300366997 edel = -0.332531D-08 : SOLVER = SUBMAT + RMM3 KI= 30.029446474282 HA= 283.133955349448 XC= -23.843284576824 LO= -592.822168452300 NL= 17.365581127998 EW= 207.531169710400 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5761 148 1 31 ---- TOTAL ENERGY FOR 5761 -TH ITER= -78.605300361614 edel = 0.538276D-08 : SOLVER = SUBMAT + RMM3 KI= 30.029426378169 HA= 283.134184277469 XC= -23.843276444352 LO= -592.822372685519 NL= 17.365568402219 EW= 207.531169710400 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5762 148 1 32 ---- TOTAL ENERGY FOR 5762 -TH ITER= -78.605300384360 edel = -0.227463D-07 : SOLVER = SUBMAT + RMM3 KI= 30.029437165467 HA= 283.134171134018 XC= -23.843280664719 LO= -592.822373829643 NL= 17.365576100117 EW= 207.531169710400 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5763 148 1 33 ---- TOTAL ENERGY FOR 5763 -TH ITER= -78.605300385058 edel = -0.697767D-09 : SOLVER = SUBMAT + RMM3 KI= 30.029438498381 HA= 283.134038299443 XC= -23.843280890631 LO= -592.822243357089 NL= 17.365577354438 EW= 207.531169710400 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.6978D-09 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 5763 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 2 8.410856 5.418486 10.608989 0.000096 0.000000 0.000993 0.000998 !forc 2 12 5.741255 1.806162 35.139668 -0.000096 0.000000 -0.000993 0.000998 !forc 3 11 9.858514 1.806162 33.728428 -0.000053 0.000000 -0.000899 0.000900 !forc 4 1 4.293596 5.418486 12.020229 0.000053 0.000000 0.000899 0.000900 !forc 5 4 10.464586 1.806162 9.114667 0.000007 0.000000 0.000809 0.000809 !forc 6 14 3.687525 5.418486 36.633990 -0.000007 0.000000 -0.000809 0.000809 !forc 7 13 10.346039 5.418486 36.456110 -0.000001 0.000000 -0.000714 0.000714 !forc 8 3 3.806071 1.806162 9.292547 0.000001 0.000000 0.000714 0.000714 !forc 9 5 0.062243 1.806162 6.840419 -0.000059 0.000000 0.000587 0.000590 !forc 10 15 -0.143239 5.418486 38.932617 0.000059 0.000000 -0.000587 0.000590 STRESS TENSOR KI 0.0042294899 0.0000000000 0.0000096934 0.0000000000 0.0042321537 -0.0000000000 0.0000096934 -0.0000000000 0.0042984083 STRESS TENSOR G1 -0.0004196897 -0.0000000000 -0.0000044668 -0.0000000000 -0.0004179606 0.0000000000 -0.0000044668 0.0000000000 -0.0004299782 STRESS TENSOR G2 0.0002973607 0.0000000000 0.0000029621 0.0000000000 0.0002972436 -0.0000000000 0.0000029621 -0.0000000000 0.0003035931 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014296110 -0.0000000000 0.0000000000 -0.0000000000 -0.0014296110 0.0000000000 0.0000000000 0.0000000000 -0.0014296110 STRESS TENSOR XC -0.0015519400 -0.0000000000 -0.0000015046 -0.0000000000 -0.0015503279 0.0000000000 -0.0000015046 0.0000000000 -0.0015559960 STRESS TENSOR LO -0.1215541070 -0.0000000000 0.0011029011 -0.0000000000 -0.1234453932 0.0000000000 0.0011029011 0.0000000000 0.1171475203 STRESS TENSOR HA 0.0586533899 0.0000000000 -0.0003714514 0.0000000000 0.0594449560 -0.0000000000 -0.0003714514 -0.0000000000 -0.0579439476 STRESS TENSOR NL 0.0051755683 0.0000000000 -0.0000514968 0.0000000000 0.0051778265 -0.0000000000 -0.0000514968 -0.0000000000 0.0051434293 STRESS TENSOR EW 0.0550495264 0.0000000000 -0.0006873642 0.0000000000 0.0561323875 -0.0000000000 -0.0006873642 -0.0000000000 -0.0670900389 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000019274 -0.0000000000 0.0000007774 -0.0000000000 -0.0000083974 0.0000000000 0.0000007774 0.0000000000 -0.0000006247 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000019274 -0.0000000000 0.0000007774 -0.0000000000 -0.0000083974 0.0000000000 0.0000007774 0.0000000000 -0.0000006247 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.29359641 5.41848582 12.02022885 0.3031580 0.7500000 0.2627665 !ion 2 8.41085565 5.41848582 10.60898909 0.5922568 0.7500000 0.2320892 !ion 3 3.80607107 1.80616194 9.29254731 0.2685658 0.2500000 0.2031566 !ion 4 10.46458571 1.80616194 9.11466682 0.7363639 0.2500000 0.1995196 !ion 5 0.06224344 1.80616194 6.84041858 0.0052236 0.2500000 0.1494449 !ion 6 6.98375515 1.80616194 6.16676184 0.4914379 0.2500000 0.1349865 !ion 7 0.00226083 5.41848582 4.20118916 0.0006812 0.7500000 0.0917834 !ion 8 7.12842134 5.41848582 3.60137071 0.5012831 0.7500000 0.0789459 !ion 9 3.36988160 5.41848582 1.28556368 0.2369242 0.7500000 0.0282118 !ion 10 10.87482402 5.41848582 1.27519372 0.7642122 0.7500000 0.0282661 !ion 11 9.85851412 1.80616194 33.72842806 0.6968420 0.2500000 0.7372335 !ion 12 5.74125488 1.80616194 35.13966783 0.4077432 0.2500000 0.7679108 !ion 13 10.34603946 5.41848582 36.45610961 0.7314342 0.7500000 0.7968434 !ion 14 3.68752482 5.41848582 36.63399010 0.2636361 0.7500000 0.8004804 !ion 15 -0.14323902 5.41848582 38.93261730 -0.0052236 0.7500000 0.8505551 !ion 16 7.16835538 5.41848582 39.58189508 0.5085621 0.7500000 0.8650135 !ion 17 -0.08325642 1.80616194 41.57184671 -0.0006812 0.2500000 0.9082166 !ion 18 7.02368919 1.80616194 42.14728620 0.4987169 0.2500000 0.9210541 !ion 19 10.78222893 1.80616194 44.46309323 0.7630758 0.2500000 0.9717882 !ion 20 3.27728651 1.80616194 44.47346320 0.2357878 0.2500000 0.9717339 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05685270 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.006212 0.017099 0.024196 0.071286 0.082743 0.099210 ik = 2 0.030082 0.043045 0.049586 0.098374 0.099579 0.129990 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.04400 8 2 3 11 betar_dot_Psi 0.02900 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02700 36 4 5 26 m_Force_term_drv_of_flmt 0.01500 1 5 6 16 evolve_WFs_in_subspace 0.01300 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00400 2 8 9 10 modified_gram_schmidt 0.00300 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 28 m_Force_term_Elocal_and_Epc 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303158 0.750000 0.262766 4.2936 5.4185 12.0202 1 1 1 !** 2 0.592257 0.750000 0.232089 8.4109 5.4185 10.6090 1 1 1 !** 3 0.268566 0.250000 0.203157 3.8061 1.8062 9.2925 1 1 1 !** 4 0.736364 0.250000 0.199520 10.4646 1.8062 9.1147 1 1 1 !** 5 0.005224 0.250000 0.149445 0.0622 1.8062 6.8404 1 1 1 !** 6 0.491438 0.250000 0.134987 6.9838 1.8062 6.1668 1 1 1 !** 7 0.000681 0.750000 0.091783 0.0023 5.4185 4.2012 1 1 1 !** 8 0.501283 0.750000 0.078946 7.1284 5.4185 3.6014 1 1 1 !** 9 0.236924 0.750000 0.028212 3.3699 5.4185 1.2856 1 1 1 !** 10 0.764212 0.750000 0.028266 10.8748 5.4185 1.2752 1 1 1 !** 11 0.696842 0.250000 0.737234 9.8585 1.8062 33.7284 1 1 1 !** 12 0.407743 0.250000 0.767911 5.7413 1.8062 35.1397 1 1 1 !** 13 0.731434 0.750000 0.796843 10.3460 5.4185 36.4561 1 1 1 !** 14 0.263636 0.750000 0.800480 3.6875 5.4185 36.6340 1 1 1 !** 15 -0.005224 0.750000 0.850555 -0.1432 5.4185 38.9326 1 1 1 !** 16 0.508562 0.750000 0.865013 7.1684 5.4185 39.5819 1 1 1 !** 17 -0.000681 0.250000 0.908217 -0.0833 1.8062 41.5718 1 1 1 !** 18 0.498717 0.250000 0.921054 7.0237 1.8062 42.1473 1 1 1 !** 19 0.763076 0.250000 0.971788 10.7822 1.8062 44.4631 1 1 1 !** 20 0.235788 0.250000 0.971734 3.2773 1.8062 44.4735 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2331061171 -0.0000000000 -0.0243789597 b_vector -0.0000000000 7.2246477581 -0.0000000000 c_vector -0.0809955882 0.0000000000 45.7730358757 -- stress tensor obtained from iteration_unit_cell 148 -- 0.0000019274 -0.0000000000 0.0000007774 -0.0000000000 -0.0000083974 0.0000000000 0.0000007774 0.0000000000 -0.0000006247 -- current cps and pos -- 4.2935964050 5.4184858186 12.0202288540 0.3031579541 0.7500000000 0.2627664803 8.4108556456 5.4184858186 10.6089890873 0.5922567975 0.7500000000 0.2320892090 3.8060710729 1.8061619395 9.2925473084 0.2685658233 0.2500000000 0.2031566071 10.4645857102 1.8061619395 9.1146668159 0.7363639274 0.2500000000 0.1995196173 0.0622434366 1.8061619395 6.8404185786 0.0052235831 0.2500000000 0.1494448815 6.9837551483 1.8061619395 6.1667618376 0.4914379478 0.2500000000 0.1349865148 0.0022608299 5.4184858186 4.2011891623 0.0006811501 0.7500000000 0.0917834198 7.1284213433 5.4184858186 3.6013707142 0.5012831037 0.7500000000 0.0789458555 3.3698815987 5.4184858186 1.2855636829 0.2369241543 0.7500000000 0.0282117981 10.8748240179 5.4184858186 1.2751937173 0.7642122075 0.7500000000 0.0282660827 9.8585141239 1.8061619395 33.7284280620 0.6968420459 0.2500000000 0.7372335197 5.7412548833 1.8061619395 35.1396678287 0.4077432025 0.2500000000 0.7679107910 10.3460394560 5.4184858186 36.4561096076 0.7314341767 0.7500000000 0.7968433929 3.6875248188 5.4184858186 36.6339901001 0.2636360726 0.7500000000 0.8004803827 -0.1432390248 5.4184858186 38.9326172971 -0.0052235831 0.7500000000 0.8505551185 7.1683553806 5.4184858186 39.5818950784 0.5085620522 0.7500000000 0.8650134852 -0.0832564181 1.8061619395 41.5718467133 -0.0006811501 0.2500000000 0.9082165802 7.0236891856 1.8061619395 42.1472862018 0.4987168963 0.2500000000 0.9210541445 10.7822289302 1.8061619395 44.4630932331 0.7630758457 0.2500000000 0.9717882019 3.2772865110 1.8061619395 44.4734631987 0.2357877925 0.2500000000 0.9717339173 -- max. stress : 0.0000083974 -- -- force acting on the unit cell -- a_vector 0.0000274141 0.0000000000 0.0000110795 b_vector -0.0000000000 -0.0000606684 0.0000000000 c_vector 0.0000354260 -0.0000000000 -0.0000286558 !** WARNING dx dot dg is negative for history 3 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0000478073 -0.0000000000 -0.0000264203 b_vector -0.0000000000 -0.0002057718 -0.0000000000 c_vector -0.0000868321 0.0000000000 -0.0028389668 max: 0.0028389668 -- new lattice -- a_vector 14.2330583098 -0.0000000000 -0.0244053799 b_vector -0.0000000000 7.2244419863 -0.0000000000 c_vector -0.0810824203 0.0000000000 45.7701969089 -- new cps and pos -- 4.2935590953 5.4183314897 12.0194748592 0.3031579541 0.7500000000 0.2627664803 8.4108071786 5.4183314897 10.6083145462 0.5922567975 0.7500000000 0.2320892090 3.8060405930 1.8061104966 9.2919634580 0.2685658233 0.2500000000 0.2031566071 10.4645331819 1.8061104966 9.1140809314 0.7363639274 0.2500000000 0.1995196173 0.0622302103 1.8061104966 6.8399941716 0.0052235831 0.2500000000 0.1494448815 6.9837199328 1.8061104966 6.1663656315 0.4914379478 0.2500000000 0.1349865148 0.0022528276 5.4183314897 4.2009285743 0.0006811501 0.7500000000 0.0917834198 7.1283905233 5.4183314897 3.6011333455 0.5012831037 0.7500000000 0.0789458555 3.3698678223 5.4183314897 1.2854773310 0.2369241543 0.7500000000 0.0282117981 10.8747850286 5.4183314897 1.2750932802 0.7642122075 0.7500000000 0.0282660827 9.8584167942 1.8061104966 33.7263166698 0.6968420459 0.2500000000 0.7372335197 5.7411687109 1.8061104966 35.1374769827 0.4077432025 0.2500000000 0.7679107910 10.3459352966 5.4183314897 36.4538280709 0.7314341767 0.7500000000 0.7968433929 3.6874427076 5.4183314897 36.6317105975 0.2636360726 0.7500000000 0.8004803827 -0.1433126305 5.4183314897 38.9302027373 -0.0052235831 0.7500000000 0.8505551185 7.1682559567 5.4183314897 39.5794258974 0.5085620522 0.7500000000 0.8650134852 -0.0833352479 1.8061104966 41.5692683346 -0.0006811501 0.2500000000 0.9082165802 7.0235853663 1.8061104966 42.1446581834 0.4987168963 0.2500000000 0.9210541445 10.7821080672 1.8061104966 44.4603141980 0.7630758457 0.2500000000 0.9717882019 3.2771908610 1.8061104966 44.4706982488 0.2357877925 0.2500000000 0.9717339173 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4415 0.0000 0.0002 14.2331 -0.0000 -0.0811 0.0000 0.8697 0.0000 -0.0000 7.2244 0.0000 0.0008 -0.0000 0.1373 -0.0244 -0.0000 45.7702 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.23308 a2= 7.22444 a3= 45.77027 a.u. a = 90.00000 b = 90.19974 g = 90.00000 deg. axis angle 19.15415 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4415 0.0000 0.0002 14.2331 -0.0000 -0.0811 0.0000 0.8697 0.0000 -0.0000 7.2244 0.0000 0.0008 -0.0000 0.1373 -0.0244 -0.0000 45.7702 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.293559095 5.418331490 12.019474859 0.000000000 2 8.410807179 5.418331490 10.608314546 0.000000000 3 3.806040593 1.806110497 9.291963458 0.000000000 4 10.464533182 1.806110497 9.114080931 0.000000000 5 0.062230210 1.806110497 6.839994172 0.000000000 6 6.983719933 1.806110497 6.166365631 0.000000000 7 0.002252828 5.418331490 4.200928574 0.000000000 8 7.128390523 5.418331490 3.601133346 0.000000000 9 3.369867822 5.418331490 1.285477331 0.000000000 10 10.874785029 5.418331490 1.275093280 0.000000000 11 9.858416794 1.806110497 33.726316670 0.000000000 12 5.741168711 1.806110497 35.137476983 0.000000000 13 10.345935297 5.418331490 36.453828071 0.000000000 14 3.687442708 5.418331490 36.631710598 0.000000000 15 -0.143312631 5.418331490 38.930202737 0.000000000 16 7.168255957 5.418331490 39.579425897 0.000000000 17 -0.083335248 1.806110497 41.569268335 0.000000000 18 7.023585366 1.806110497 42.144658183 0.000000000 19 10.782108067 1.806110497 44.460314198 0.000000000 20 3.277190861 1.806110497 44.470698249 0.000000000 === Symmetrized internal coordinates === 1 0.303157954 0.750000000 0.262766480 2 0.592256798 0.750000000 0.232089209 3 0.268565823 0.250000000 0.203156607 4 0.736363927 0.250000000 0.199519617 5 0.005223583 0.250000000 0.149444882 6 0.491437948 0.250000000 0.134986515 7 0.000681150 0.750000000 0.091783420 8 0.501283104 0.750000000 0.078945855 9 0.236924154 0.750000000 0.028211798 10 0.764212208 0.750000000 0.028266083 11 0.696842046 0.250000000 0.737233520 12 0.407743202 0.250000000 0.767910791 13 0.731434177 0.750000000 0.796843393 14 0.263636073 0.750000000 0.800480383 15 -0.005223583 0.750000000 0.850555118 16 0.508562052 0.750000000 0.865013485 17 -0.000681150 0.250000000 0.908216580 18 0.498716896 0.250000000 0.921054145 19 0.763075846 0.250000000 0.971788202 20 0.235787792 0.250000000 0.971733917 === Lattice parameters === a ,b ,c = 14.23307923 7.22444199 45.77026873 Bohr alpha,beta,gamma = 90.00000000 90.19974481 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 3.6122 0.0000 1.0000 0.0000 0.5000 -0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 3.6122 -0.0000 -1.0000 -0.0000 0.5000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 59 KNXP,KNYP,KNZP = 19 10 59 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 59 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5101 40651 40651 !pwBS kgp_reduced = 40651 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40651 !kgp = 40651 !kgp_reduced = 40651 !|| ista_kngp, iend_kngp = 1, 2033, mp_kngp = 2033, kngp = 40651 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 791 n_rGpv = 19 10 59 mmdim = 38 20 118 !pwBS: g_list size = 38 20 118 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 148230016 54031680 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 145772672 138818624 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3261 0.0684 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1087 0.0684 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5124 5124 6325 !# JJT(=sum(iba)) = 10184 MEAN GRV = 3.99973447 !# pwbs kg_gamma = 0 ! iba( 1) = 5060, nbase( 5060, 1) = 6325 ! iba( 2) = 5124, nbase( 5124, 2) = 5737 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2033, mp_kgpm = 2033, kgpm = 40651 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5060 <> !|| ik = 2 iba( 2) = 5124 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002028737140 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2028737140D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40651 newldg = 13525 Ewald sum = 0.207519966424D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 14 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.89500 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 15 m_ES_Vnonlocal_W 0.04400 8 3 4 11 betar_dot_Psi 0.03500 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03100 42 5 6 2 m_PP_vanderbilt_type 0.01900 2 6 7 26 m_Force_term_drv_of_flmt 0.01500 1 7 8 16 evolve_WFs_in_subspace 0.01300 2 8 9 4 m_PP_local_part 0.01300 1 9 10 12 energy_eigen_values 0.00900 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00500 4 12 13 25 m_CD_mix_pulay 0.00100 1 13 14 28 m_Force_term_Elocal_and_Epc 0.00100 1 14 <> ---- iteration(total, unitcell, ionic, elelctronic) = 5764 149 1 1 ---- TOTAL ENERGY FOR 5764 -TH ITER= -49.694770229534 edel = 0.289105D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.081006978214 HA= 220.954949219946 XC= -21.965228350226 LO= -524.687777790882 NL= 17.402313298669 EW= 207.519966424187 PC= 0.000000000000 EN= -0.000000009443 PHYSICALLY CORRECT ENERGY = -49.694770224812 ### Warning(4202): Number of <> = 1075, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 5764) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.39 6 1 2 17 decide_correction_vector 0.05700 22.01 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04000 15.44 54 3 4 15 m_ES_Vnonlocal_W 0.04000 15.44 8 4 5 20 prepare_Hloc_phi 0.03800 14.67 6 5 6 11 betar_dot_Psi 0.03000 11.58 10 6 7 8 m_XC_cal_potential 0.02400 9.27 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.02 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00800 3.09 6 9 10 22 m_CD_softpart 0.00700 2.70 1 10 Total cputime of ( 5764 )-th iteration 0.25900 / 1253.081 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5765 149 1 2 ---- TOTAL ENERGY FOR 5765 -TH ITER= -75.996018150444 edel = -0.263012D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.766591577368 HA= 303.490253936035 XC= -24.273371639151 LO= -616.242555729533 NL= 20.743097280651 EW= 207.519966424187 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 35, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5766 149 1 3 ---- TOTAL ENERGY FOR 5766 -TH ITER= -77.846213892047 edel = -0.185020D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.635239372398 HA= 298.504368444381 XC= -24.369207946969 LO= -610.786120572311 NL= 19.649540386266 EW= 207.519966424187 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5767 149 1 4 ---- TOTAL ENERGY FOR 5767 -TH ITER= -78.249852305312 edel = -0.403638D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.179154937207 HA= 295.952502990058 XC= -24.262548179582 LO= -607.539796429862 NL= 18.900867952679 EW= 207.519966424187 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5768 149 1 5 ---- TOTAL ENERGY FOR 5768 -TH ITER= -78.435066773120 edel = -0.185214D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.306200895088 HA= 293.383153629058 XC= -23.950942884000 LO= -603.315608478029 NL= 17.622163640578 EW= 207.519966424187 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5769 149 1 6 ---- TOTAL ENERGY FOR 5769 -TH ITER= -78.460065972971 edel = -0.249992D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.307049256946 HA= 292.844785773073 XC= -23.949032105086 LO= -602.767957773190 NL= 17.585122451099 EW= 207.519966424187 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5770 149 1 7 ---- TOTAL ENERGY FOR 5770 -TH ITER= -78.530901454777 edel = -0.708355D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.301776574734 HA= 290.173127325463 XC= -23.947879162255 LO= -600.076735925396 NL= 17.498843308491 EW= 207.519966424187 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 5770) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 21.32 6 1 2 17 decide_correction_vector 0.05500 20.22 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04500 16.54 54 3 4 15 m_ES_Vnonlocal_W 0.04100 15.07 8 4 5 20 prepare_Hloc_phi 0.04100 15.07 6 5 6 8 m_XC_cal_potential 0.03300 12.13 2 6 7 11 betar_dot_Psi 0.03000 11.03 10 7 8 16 evolve_WFs_in_subspace 0.01300 4.78 2 8 9 22 m_CD_softpart 0.00800 2.94 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.57 6 10 Total cputime of ( 5770 )-th iteration 0.27200 / 1254.660 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5771 149 1 8 ---- TOTAL ENERGY FOR 5771 -TH ITER= -78.547589631401 edel = -0.166882D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.215740627249 HA= 289.343466422952 XC= -23.916506621985 LO= -599.128233211026 NL= 17.417976727222 EW= 207.519966424187 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 422, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 5771) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.31 6 1 2 17 decide_correction_vector 0.05600 21.54 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.15 54 3 4 15 m_ES_Vnonlocal_W 0.04200 16.15 8 4 5 20 prepare_Hloc_phi 0.03800 14.62 6 5 6 11 betar_dot_Psi 0.03200 12.31 10 6 7 8 m_XC_cal_potential 0.02300 8.85 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.00 2 8 9 22 m_CD_softpart 0.00800 3.08 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.69 6 10 Total cputime of ( 5771 )-th iteration 0.26000 / 1254.920 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5772 149 1 9 ---- TOTAL ENERGY FOR 5772 -TH ITER= -78.583416659107 edel = -0.358270D-01 : SOLVER = SUBMAT + RMM3 KI= 30.142380234128 HA= 286.820329326469 XC= -23.887910365738 LO= -596.575999150156 NL= 17.397816872003 EW= 207.519966424187 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1257, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 5772) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 24.84 8 1 2 11 betar_dot_Psi 0.03000 18.63 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 16.77 36 3 4 8 m_XC_cal_potential 0.02400 14.91 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.70 2 5 6 22 m_CD_softpart 0.00700 4.35 1 6 7 12 energy_eigen_values 0.00500 3.11 2 7 8 10 modified_gram_schmidt 0.00400 2.48 2 8 9 25 m_CD_mix_pulay 0.00100 0.62 1 9 Total cputime of ( 5772 )-th iteration 0.16100 / 1255.080 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5773 149 1 10 ---- TOTAL ENERGY FOR 5773 -TH ITER= -78.593086358614 edel = -0.966970D-02 : SOLVER = SUBMAT + RMM3 KI= 30.102335721069 HA= 285.679597919434 XC= -23.873292366378 LO= -595.405359879223 NL= 17.383665822297 EW= 207.519966424187 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1230, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5774 149 1 11 ---- TOTAL ENERGY FOR 5774 -TH ITER= -78.595728117902 edel = -0.264176D-02 : SOLVER = SUBMAT + RMM3 KI= 30.125399733682 HA= 285.552528454168 XC= -23.880882728625 LO= -595.323496450387 NL= 17.410756449073 EW= 207.519966424187 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3114, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5775 149 1 12 ---- TOTAL ENERGY FOR 5775 -TH ITER= -78.599222820290 edel = -0.349470D-02 : SOLVER = SUBMAT + RMM3 KI= 30.120323856716 HA= 284.709506480484 XC= -23.878360352247 LO= -594.482939192702 NL= 17.412279963271 EW= 207.519966424187 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3311, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5776 149 1 13 ---- TOTAL ENERGY FOR 5776 -TH ITER= -78.603396488886 edel = -0.417367D-02 : SOLVER = SUBMAT + RMM3 KI= 30.076668767091 HA= 283.993467422531 XC= -23.860683273602 LO= -593.729792707775 NL= 17.396976878683 EW= 207.519966424187 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4156, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5777 149 1 14 ---- TOTAL ENERGY FOR 5777 -TH ITER= -78.603920184443 edel = -0.523696D-03 : SOLVER = SUBMAT + RMM3 KI= 30.038573169699 HA= 283.411456994772 XC= -23.845720384493 LO= -593.098575282783 NL= 17.370378894176 EW= 207.519966424187 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2676, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5778 149 1 15 ---- TOTAL ENERGY FOR 5778 -TH ITER= -78.604919356725 edel = -0.999172D-03 : SOLVER = SUBMAT + RMM3 KI= 30.043316298482 HA= 283.509607873228 XC= -23.848672716549 LO= -593.195798634804 NL= 17.366661398732 EW= 207.519966424187 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2607, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5779 149 1 16 ---- TOTAL ENERGY FOR 5779 -TH ITER= -78.604986859858 edel = -0.675031D-04 : SOLVER = SUBMAT + RMM3 KI= 30.039935129839 HA= 283.307121609335 XC= -23.847358962778 LO= -592.990581424566 NL= 17.365930364124 EW= 207.519966424187 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5780 149 1 17 ---- TOTAL ENERGY FOR 5780 -TH ITER= -78.605189065292 edel = -0.202205D-03 : SOLVER = SUBMAT + RMM3 KI= 30.037149902207 HA= 283.338476353792 XC= -23.846581659948 LO= -593.020851733042 NL= 17.366651647511 EW= 207.519966424187 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5781 149 1 18 ---- TOTAL ENERGY FOR 5781 -TH ITER= -78.605266152210 edel = -0.770869D-04 : SOLVER = SUBMAT + RMM3 KI= 30.031797180295 HA= 283.199502400982 XC= -23.844430732659 LO= -592.877131525357 NL= 17.365030100342 EW= 207.519966424187 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5782 149 1 19 ---- TOTAL ENERGY FOR 5782 -TH ITER= -78.605279173669 edel = -0.130215D-04 : SOLVER = SUBMAT + RMM3 KI= 30.031780308328 HA= 283.174929176822 XC= -23.844269706274 LO= -592.854349540929 NL= 17.366664164197 EW= 207.519966424187 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5783 149 1 20 ---- TOTAL ENERGY FOR 5783 -TH ITER= -78.605285344426 edel = -0.617076D-05 : SOLVER = SUBMAT + RMM3 KI= 30.030214626638 HA= 283.119772977022 XC= -23.843587181485 LO= -592.797373537948 NL= 17.365721347161 EW= 207.519966424187 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5784 149 1 21 ---- TOTAL ENERGY FOR 5784 -TH ITER= -78.605286910556 edel = -0.156613D-05 : SOLVER = SUBMAT + RMM3 KI= 30.030352492153 HA= 283.108355603541 XC= -23.843674863649 LO= -592.786026819230 NL= 17.365740252442 EW= 207.519966424187 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5785 149 1 22 ---- TOTAL ENERGY FOR 5785 -TH ITER= -78.605287618291 edel = -0.707735D-06 : SOLVER = SUBMAT + RMM3 KI= 30.030694818106 HA= 283.108851816376 XC= -23.843799560238 LO= -592.786976000279 NL= 17.365974883557 EW= 207.519966424187 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5786 149 1 23 ---- TOTAL ENERGY FOR 5786 -TH ITER= -78.605288205507 edel = -0.587217D-06 : SOLVER = SUBMAT + RMM3 KI= 30.030604868342 HA= 283.110692652227 XC= -23.843764964406 LO= -592.788717175169 NL= 17.365929989312 EW= 207.519966424187 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5787 149 1 24 ---- TOTAL ENERGY FOR 5787 -TH ITER= -78.605288764503 edel = -0.558995D-06 : SOLVER = SUBMAT + RMM3 KI= 30.030705305399 HA= 283.122063598805 XC= -23.843807564317 LO= -592.800189846899 NL= 17.365973318323 EW= 207.519966424187 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5788 149 1 25 ---- TOTAL ENERGY FOR 5788 -TH ITER= -78.605288891271 edel = -0.126769D-06 : SOLVER = SUBMAT + RMM3 KI= 30.030618418463 HA= 283.124843076867 XC= -23.843774909878 LO= -592.802856718141 NL= 17.365914817231 EW= 207.519966424187 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5789 149 1 26 ---- TOTAL ENERGY FOR 5789 -TH ITER= -78.605288947710 edel = -0.564383D-07 : SOLVER = SUBMAT + RMM3 KI= 30.030582087853 HA= 283.125435397961 XC= -23.843760057183 LO= -592.803420476345 NL= 17.365907675817 EW= 207.519966424187 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5790 149 1 27 ---- TOTAL ENERGY FOR 5790 -TH ITER= -78.605288968897 edel = -0.211871D-07 : SOLVER = SUBMAT + RMM3 KI= 30.030553877237 HA= 283.124784736339 XC= -23.843748149055 LO= -592.802744725166 NL= 17.365898867561 EW= 207.519966424187 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5791 149 1 28 ---- TOTAL ENERGY FOR 5791 -TH ITER= -78.605288989914 edel = -0.210169D-07 : SOLVER = SUBMAT + RMM3 KI= 30.030566696197 HA= 283.124018852662 XC= -23.843752775953 LO= -592.801998608050 NL= 17.365910421043 EW= 207.519966424187 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 5791) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04400 25.29 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03200 18.39 36 2 3 11 betar_dot_Psi 0.03100 17.82 10 3 4 8 m_XC_cal_potential 0.02300 13.22 2 4 5 16 evolve_WFs_in_subspace 0.02000 11.49 2 5 6 22 m_CD_softpart 0.00700 4.02 1 6 7 12 energy_eigen_values 0.00600 3.45 2 7 8 10 modified_gram_schmidt 0.00400 2.30 2 8 9 23 m_CD_hardpart 0.00100 0.57 1 9 10 25 m_CD_mix_pulay 0.00100 0.57 1 10 Total cputime of ( 5791 )-th iteration 0.17400 / 1258.154 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5792 149 1 29 ---- TOTAL ENERGY FOR 5792 -TH ITER= -78.605289007643 edel = -0.177292D-07 : SOLVER = SUBMAT + RMM3 KI= 30.030553173469 HA= 283.124027245672 XC= -23.843746481616 LO= -592.801998962616 NL= 17.365909593262 EW= 207.519966424187 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 5792) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 24.84 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03000 18.63 36 2 3 11 betar_dot_Psi 0.02900 18.01 10 3 4 8 m_XC_cal_potential 0.02300 14.29 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.07 2 5 6 22 m_CD_softpart 0.00700 4.35 1 6 7 12 energy_eigen_values 0.00600 3.73 2 7 8 10 modified_gram_schmidt 0.00400 2.48 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 10 25 m_CD_mix_pulay 0.00100 0.62 1 10 Total cputime of ( 5792 )-th iteration 0.16100 / 1258.315 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5793 149 1 30 ---- TOTAL ENERGY FOR 5793 -TH ITER= -78.605289018446 edel = -0.108033D-07 : SOLVER = SUBMAT + RMM3 KI= 30.030534776811 HA= 283.123833182798 XC= -23.843739410929 LO= -592.801783069953 NL= 17.365899078640 EW= 207.519966424187 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5794 149 1 31 ---- TOTAL ENERGY FOR 5794 -TH ITER= -78.605289013278 edel = 0.516839D-08 : SOLVER = SUBMAT + RMM3 KI= 30.030525155183 HA= 283.123776723953 XC= -23.843735512998 LO= -592.801715017715 NL= 17.365893214113 EW= 207.519966424187 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5795 149 1 32 ---- TOTAL ENERGY FOR 5795 -TH ITER= -78.605289022040 edel = -0.876202D-08 : SOLVER = SUBMAT + RMM3 KI= 30.030535523976 HA= 283.123949521991 XC= -23.843739571064 LO= -592.801901152192 NL= 17.365900231063 EW= 207.519966424187 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5796 149 1 33 ---- TOTAL ENERGY FOR 5796 -TH ITER= -78.605289022608 edel = -0.568548D-09 : SOLVER = SUBMAT + RMM3 KI= 30.030530507221 HA= 283.123770361646 XC= -23.843737344979 LO= -592.801716393133 NL= 17.365897422449 EW= 207.519966424187 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.5685D-09 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 5796 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 2 8.410807 5.418331 10.608315 0.000090 0.000000 0.001006 0.001010 !forc 2 12 5.741169 1.806110 35.137477 -0.000090 0.000000 -0.001006 0.001010 !forc 3 11 9.858417 1.806110 33.726317 -0.000056 0.000000 -0.000916 0.000918 !forc 4 1 4.293559 5.418331 12.019475 0.000056 0.000000 0.000916 0.000918 !forc 5 4 10.464533 1.806110 9.114081 0.000017 0.000000 0.000818 0.000818 !forc 6 14 3.687443 5.418331 36.631711 -0.000017 0.000000 -0.000818 0.000818 !forc 7 13 10.345935 5.418331 36.453828 0.000003 0.000000 -0.000714 0.000714 !forc 8 3 3.806041 1.806110 9.291963 -0.000003 0.000000 0.000714 0.000714 !forc 9 5 0.062230 1.806110 6.839994 -0.000060 0.000000 0.000597 0.000600 !forc 10 15 -0.143313 5.418331 38.930203 0.000060 0.000000 -0.000597 0.000600 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 40651 newldg = 13525 Ewald sum = 0.207310582796D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 5796) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 19.81 8 1 2 8 m_XC_cal_potential 0.03500 16.91 3 2 3 11 betar_dot_Psi 0.03300 15.94 12 3 4 13 m_ES_WF_in_Rspace(1) 0.03200 15.46 42 4 5 26 m_Force_term_drv_of_flmt 0.01500 7.25 1 5 6 16 evolve_WFs_in_subspace 0.01300 6.28 2 6 7 10 modified_gram_schmidt 0.00900 4.35 4 7 8 12 energy_eigen_values 0.00900 4.35 4 8 9 22 m_CD_softpart 0.00700 3.38 1 9 10 25 m_CD_mix_pulay 0.00100 0.48 1 10 Total cputime of ( 5796 )-th iteration 0.20700 / 1259.005 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5797 149 2 1 ---- TOTAL ENERGY FOR 5797 -TH ITER= -78.605315574909 edel = -0.265523D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.027163939346 HA= 282.916046390307 XC= -23.842336809467 LO= -592.381567616600 NL= 17.364795725550 EW= 207.310582795954 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 5797) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05700 20.96 6 1 2 17 decide_correction_vector 0.05600 20.59 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04500 16.54 54 3 4 15 m_ES_Vnonlocal_W 0.04400 16.18 8 4 5 20 prepare_Hloc_phi 0.03900 14.34 6 5 6 11 betar_dot_Psi 0.03300 12.13 10 6 7 8 m_XC_cal_potential 0.02400 8.82 2 7 8 16 evolve_WFs_in_subspace 0.01900 6.99 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01000 3.68 6 9 10 22 m_CD_softpart 0.00700 2.57 1 10 Total cputime of ( 5797 )-th iteration 0.27200 / 1259.277 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5798 149 2 2 ---- TOTAL ENERGY FOR 5798 -TH ITER= -78.605315635483 edel = -0.605748D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.027047546817 HA= 282.906888160502 XC= -23.842298228363 LO= -592.372454411658 NL= 17.364918501264 EW= 207.310582795954 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 5798) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.31 6 1 2 17 decide_correction_vector 0.05600 21.54 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 16.54 54 3 4 15 m_ES_Vnonlocal_W 0.04200 16.15 8 4 5 20 prepare_Hloc_phi 0.03900 15.00 6 5 6 11 betar_dot_Psi 0.02900 11.15 10 6 7 8 m_XC_cal_potential 0.02400 9.23 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.00 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00800 3.08 6 9 10 22 m_CD_softpart 0.00700 2.69 1 10 Total cputime of ( 5798 )-th iteration 0.26000 / 1259.537 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5799 149 2 3 ---- TOTAL ENERGY FOR 5799 -TH ITER= -78.605315738273 edel = -0.102790D-06 : SOLVER = SUBMAT + RMM3 KI= 30.027095794387 HA= 282.909097849982 XC= -23.842320256639 LO= -592.374733037805 NL= 17.364961115848 EW= 207.310582795954 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 5799) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 23.26 8 1 2 8 m_XC_cal_potential 0.03300 19.19 2 2 3 11 betar_dot_Psi 0.02900 16.86 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02500 14.53 36 4 5 16 evolve_WFs_in_subspace 0.01300 7.56 2 5 6 22 m_CD_softpart 0.00800 4.65 1 6 7 10 modified_gram_schmidt 0.00500 2.91 2 7 8 12 energy_eigen_values 0.00400 2.33 2 8 9 23 m_CD_hardpart 0.00100 0.58 1 9 Total cputime of ( 5799 )-th iteration 0.17200 / 1259.710 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5800 149 2 4 ---- TOTAL ENERGY FOR 5800 -TH ITER= -78.605315815002 edel = -0.767292D-07 : SOLVER = SUBMAT + RMM3 KI= 30.027148406809 HA= 282.911888842696 XC= -23.842339331346 LO= -592.377583164840 NL= 17.364986635724 EW= 207.310582795954 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 8 Subroutines ( 5800) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.62 8 1 2 11 betar_dot_Psi 0.02800 17.50 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02600 16.25 36 3 4 8 m_XC_cal_potential 0.02400 15.00 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.75 2 5 6 22 m_CD_softpart 0.00700 4.38 1 6 7 10 modified_gram_schmidt 0.00500 3.12 2 7 8 12 energy_eigen_values 0.00400 2.50 2 8 Total cputime of ( 5800 )-th iteration 0.16000 / 1259.869 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5801 149 2 5 ---- TOTAL ENERGY FOR 5801 -TH ITER= -78.605315869358 edel = -0.543558D-07 : SOLVER = SUBMAT + RMM3 KI= 30.027228575790 HA= 282.917124103700 XC= -23.842369691516 LO= -592.382924576204 NL= 17.365042922919 EW= 207.310582795954 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5802 149 2 6 ---- TOTAL ENERGY FOR 5802 -TH ITER= -78.605315871632 edel = -0.227419D-08 : SOLVER = SUBMAT + RMM3 KI= 30.027228381949 HA= 282.917137714785 XC= -23.842368411752 LO= -592.382940438495 NL= 17.365044085925 EW= 207.310582795954 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5803 149 2 7 ---- TOTAL ENERGY FOR 5803 -TH ITER= -78.605315871869 edel = -0.236440D-09 : SOLVER = SUBMAT + RMM3 KI= 30.027232247135 HA= 282.917258503503 XC= -23.842369287813 LO= -592.383069761732 NL= 17.365049631084 EW= 207.310582795954 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.2364D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.958340075816D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 5803 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 2 8.411123 5.418331 10.611835 0.000094 0.000000 0.000954 0.000958 !forc 2 12 5.740853 1.806110 35.133956 -0.000094 0.000000 -0.000954 0.000958 !forc 3 11 9.858222 1.806110 33.723109 -0.000026 0.000000 -0.000868 0.000869 !forc 4 1 4.293754 5.418331 12.022682 0.000026 0.000000 0.000868 0.000869 !forc 5 4 10.464591 1.806110 9.116942 -0.000012 0.000000 0.000770 0.000771 !forc 6 14 3.687385 5.418331 36.628849 0.000012 0.000000 -0.000770 0.000771 !forc 7 13 10.345947 5.418331 36.451328 -0.000020 0.000000 -0.000701 0.000701 !forc 8 3 3.806029 1.806110 9.294464 0.000020 0.000000 0.000701 0.000701 !forc 9 5 0.062019 1.806110 6.842083 -0.000043 0.000000 0.000572 0.000574 !forc 10 15 -0.143102 5.418331 38.928114 0.000043 0.000000 -0.000572 0.000574 STRESS TENSOR KI 0.0042297099 -0.0000000000 0.0000096575 -0.0000000000 0.0042324428 -0.0000000000 0.0000096575 -0.0000000000 0.0042981595 STRESS TENSOR G1 -0.0004197522 0.0000000000 -0.0000044698 0.0000000000 -0.0004180279 -0.0000000000 -0.0000044698 -0.0000000000 -0.0004300177 STRESS TENSOR G2 0.0002974029 -0.0000000000 0.0000029644 -0.0000000000 0.0002972892 0.0000000000 0.0000029644 0.0000000000 0.0003036194 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014296793 0.0000000000 -0.0000000000 0.0000000000 -0.0014296793 -0.0000000000 0.0000000000 -0.0000000000 -0.0014296793 STRESS TENSOR XC -0.0015520286 0.0000000000 -0.0000015055 0.0000000000 -0.0015504180 -0.0000000000 -0.0000015055 -0.0000000000 -0.0015560776 STRESS TENSOR LO -0.1214716386 0.0000000000 0.0011034062 0.0000000000 -0.1233624465 -0.0000000000 0.0011034062 -0.0000000000 0.1170634157 STRESS TENSOR HA 0.0586128600 -0.0000000000 -0.0003715452 -0.0000000000 0.0594043100 0.0000000000 -0.0003715452 0.0000000000 -0.0579030504 STRESS TENSOR NL 0.0051758229 -0.0000000000 -0.0000515684 -0.0000000000 0.0051780711 -0.0000000000 -0.0000515684 -0.0000000000 0.0051437513 STRESS TENSOR EW 0.0550070491 -0.0000000000 -0.0006877407 -0.0000000000 0.0560895187 0.0000000000 -0.0006877407 0.0000000000 -0.0670474237 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000017746 0.0000000000 0.0000007040 0.0000000000 -0.0000085219 0.0000000000 0.0000007040 0.0000000000 -0.0000012251 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000017746 0.0000000000 0.0000007040 0.0000000000 -0.0000085219 0.0000000000 0.0000007040 0.0000000000 -0.0000012251 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.29375390 5.41833149 12.02268233 0.3031720 0.7500000 0.2628366 !ion 2 8.41112299 5.41833149 10.61183546 0.5922794 0.7500000 0.2321661 !ion 3 3.80602895 1.80611050 9.29446380 0.2685653 0.2500000 0.2032112 !ion 4 10.46459121 1.80611050 9.11694227 0.7363684 0.2500000 0.1995821 !ion 5 0.06201922 1.80611050 6.84208261 0.0052090 0.2500000 0.1494905 !ion 6 6.98369242 1.80611050 6.16819046 0.4914362 0.2500000 0.1350264 !ion 7 0.00216461 5.41833149 4.20220466 0.0006751 0.7500000 0.0918113 !ion 8 7.12840923 5.41833149 3.60209682 0.5012845 0.7500000 0.0789669 !ion 9 3.36972051 5.41833149 1.28595925 0.2369139 0.7500000 0.0282223 !ion 10 10.87472422 5.41833149 1.27546532 0.7642080 0.7500000 0.0282742 !ion 11 9.85822199 1.80611050 33.72310920 0.6968280 0.2500000 0.7371634 !ion 12 5.74085290 1.80611050 35.13395607 0.4077206 0.2500000 0.7678339 !ion 13 10.34594694 5.41833149 36.45132773 0.7314347 0.7500000 0.7967888 !ion 14 3.68738468 5.41833149 36.62884926 0.2636316 0.7500000 0.8004179 !ion 15 -0.14310164 5.41833149 38.92811430 -0.0052090 0.7500000 0.8505095 !ion 16 7.16828347 5.41833149 39.57760106 0.5085638 0.7500000 0.8649736 !ion 17 -0.08324703 1.80611050 41.56799225 -0.0006751 0.2500000 0.9081887 !ion 18 7.02356666 1.80611050 42.14369471 0.4987155 0.2500000 0.9210331 !ion 19 10.78225538 1.80611050 44.45983228 0.7630861 0.2500000 0.9717777 !ion 20 3.27725167 1.80611050 44.47032621 0.2357920 0.2500000 0.9717258 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05532974 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.006249 0.017121 0.024211 0.071305 0.082747 0.099222 ik = 2 0.030100 0.043054 0.049599 0.098398 0.099611 0.129732 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.04100 8 2 3 11 betar_dot_Psi 0.03000 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02700 36 4 5 26 m_Force_term_drv_of_flmt 0.01500 1 5 6 16 evolve_WFs_in_subspace 0.01300 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00500 2 8 9 10 modified_gram_schmidt 0.00400 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 28 m_Force_term_Elocal_and_Epc 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303172 0.750000 0.262837 4.2938 5.4183 12.0227 1 1 1 !** 2 0.592279 0.750000 0.232166 8.4111 5.4183 10.6118 1 1 1 !** 3 0.268565 0.250000 0.203211 3.8060 1.8061 9.2945 1 1 1 !** 4 0.736368 0.250000 0.199582 10.4646 1.8061 9.1169 1 1 1 !** 5 0.005209 0.250000 0.149491 0.0620 1.8061 6.8421 1 1 1 !** 6 0.491436 0.250000 0.135026 6.9837 1.8061 6.1682 1 1 1 !** 7 0.000675 0.750000 0.091811 0.0022 5.4183 4.2022 1 1 1 !** 8 0.501285 0.750000 0.078967 7.1284 5.4183 3.6021 1 1 1 !** 9 0.236914 0.750000 0.028222 3.3697 5.4183 1.2860 1 1 1 !** 10 0.764208 0.750000 0.028274 10.8747 5.4183 1.2755 1 1 1 !** 11 0.696828 0.250000 0.737163 9.8582 1.8061 33.7231 1 1 1 !** 12 0.407721 0.250000 0.767834 5.7409 1.8061 35.1340 1 1 1 !** 13 0.731435 0.750000 0.796789 10.3459 5.4183 36.4513 1 1 1 !** 14 0.263632 0.750000 0.800418 3.6874 5.4183 36.6288 1 1 1 !** 15 -0.005209 0.750000 0.850509 -0.1431 5.4183 38.9281 1 1 1 !** 16 0.508564 0.750000 0.864974 7.1683 5.4183 39.5776 1 1 1 !** 17 -0.000675 0.250000 0.908189 -0.0832 1.8061 41.5680 1 1 1 !** 18 0.498715 0.250000 0.921033 7.0236 1.8061 42.1437 1 1 1 !** 19 0.763086 0.250000 0.971778 10.7823 1.8061 44.4598 1 1 1 !** 20 0.235792 0.250000 0.971726 3.2773 1.8061 44.4703 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2330583098 -0.0000000000 -0.0244053799 b_vector -0.0000000000 7.2244419863 -0.0000000000 c_vector -0.0810824203 0.0000000000 45.7701969089 -- stress tensor obtained from iteration_unit_cell 149 -- 0.0000017746 0.0000000000 0.0000007040 0.0000000000 -0.0000085219 0.0000000000 0.0000007040 0.0000000000 -0.0000012251 -- current cps and pos -- 4.2937539005 5.4183314897 12.0226823256 0.3031720401 0.7500000000 0.2628365654 8.4111229853 5.4183314897 10.6118354579 0.5922794241 0.7500000000 0.2321661470 3.8060289511 1.8061104966 9.2944637963 0.2685653165 0.2500000000 0.2032112349 10.4645912102 1.8061104966 9.1169422668 0.7363683605 0.2500000000 0.1995821350 0.0620192219 1.8061104966 6.8420826086 0.0052090192 0.2500000000 0.1494905025 6.9836924158 1.8061104966 6.1681904648 0.4914362416 0.2500000000 0.1350263833 0.0021646082 5.4183314897 4.2022046617 0.0006751107 0.7500000000 0.0918112969 7.1284092276 5.4183314897 3.6020968150 0.5012845377 0.7500000000 0.0789669064 3.3697205125 5.4183314897 1.2859592481 0.2369138644 0.7500000000 0.0282223217 10.8747242161 5.4183314897 1.2754653227 0.7642079812 0.7500000000 0.0282742089 9.8582219891 1.8061104966 33.7231092033 0.6968279599 0.2500000000 0.7371634346 5.7408529042 1.8061104966 35.1339560710 0.4077205759 0.2500000000 0.7678338530 10.3459469385 5.4183314897 36.4513277326 0.7314346835 0.7500000000 0.7967887651 3.6873846794 5.4183314897 36.6288492621 0.2636316395 0.7500000000 0.8004178650 -0.1431016422 5.4183314897 38.9281143002 -0.0052090192 0.7500000000 0.8505094975 7.1682834738 5.4183314897 39.5776010642 0.5085637584 0.7500000000 0.8649736167 -0.0832470284 1.8061104966 41.5679922472 -0.0006751107 0.2500000000 0.9081887031 7.0235666619 1.8061104966 42.1436947139 0.4987154623 0.2500000000 0.9210330936 10.7822553771 1.8061104966 44.4598322809 0.7630861356 0.2500000000 0.9717776783 3.2772516734 1.8061104966 44.4703262062 0.2357920188 0.2500000000 0.9717257911 -- max. stress : 0.0000085219 -- -- force acting on the unit cell -- a_vector 0.0000252415 0.0000000000 0.0000100503 b_vector -0.0000000000 -0.0000615660 0.0000000000 c_vector 0.0000320794 -0.0000000000 -0.0000561284 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0001347934 -0.0000000000 -0.0000692394 b_vector -0.0000000000 -0.0003192276 -0.0000000000 c_vector -0.0002261013 -0.0000000000 -0.0055995910 max: 0.0055995910 -- new lattice -- a_vector 14.2329235164 -0.0000000000 -0.0244746193 b_vector -0.0000000000 7.2241227586 -0.0000000000 c_vector -0.0813085215 0.0000000000 45.7645973178 -- new cps and pos -- 4.2936536072 5.4180920690 12.0211895569 0.3031720401 0.7500000000 0.2628365654 8.4109906569 5.4180920690 10.6104944134 0.5922794241 0.7500000000 0.2321661470 3.8059468039 1.8060306897 9.2933073012 0.2685653165 0.2500000000 0.2032112349 10.4644468268 1.8060306897 9.1157737027 0.7363683605 0.2500000000 0.1995821350 0.0619847198 1.8060306897 6.8412451623 0.0052090192 0.2500000000 0.1494905025 6.9835956437 1.8060306897 6.1674003455 0.4914362416 0.2500000000 0.1350263833 0.0021437585 5.4180920690 4.2016905092 0.0006751107 0.7500000000 0.0918112969 7.1283238032 5.4180920690 3.6016199240 0.5012845377 0.7500000000 0.0789669064 3.3696821970 5.4180920690 1.2857848108 0.2369138644 0.7500000000 0.0282223217 10.8746148131 5.4180920690 1.2752540854 0.7642079812 0.7500000000 0.0282742089 9.8579613876 1.8060306897 33.7189331416 0.6968279599 0.2500000000 0.7371634346 5.7406243379 1.8060306897 35.1296282851 0.4077205759 0.2500000000 0.7678338530 10.3456681909 5.4180920690 36.4468153972 0.7314346835 0.7500000000 0.7967887651 3.6871681680 5.4180920690 36.6243489957 0.2636316395 0.7500000000 0.8004178650 -0.1432932413 5.4180920690 38.9233521555 -0.0052090192 0.7500000000 0.8505094975 7.1680193511 5.4180920690 39.5727223530 0.5085637584 0.7500000000 0.8649736167 -0.0834522801 1.8060306897 41.5629068086 -0.0006751107 0.2500000000 0.9081887031 7.0232911916 1.8060306897 42.1385027745 0.4987154623 0.2500000000 0.9210330936 10.7819327979 1.8060306897 44.4543378877 0.7630861356 0.2500000000 0.9717776783 3.2770001818 1.8060306897 44.4648686131 0.2357920188 0.2500000000 0.9717257911 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4415 0.0000 0.0002 14.2329 -0.0000 -0.0813 0.0000 0.8698 0.0000 -0.0000 7.2241 0.0000 0.0008 -0.0000 0.1373 -0.0245 -0.0000 45.7646 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.23294 a2= 7.22412 a3= 45.76467 a.u. a = 90.00000 b = 90.20032 g = 90.00000 deg. axis angle 19.15583 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4415 0.0000 0.0002 14.2329 -0.0000 -0.0813 0.0000 0.8698 0.0000 -0.0000 7.2241 0.0000 0.0008 -0.0000 0.1373 -0.0245 -0.0000 45.7646 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.293653607 5.418092069 12.021189557 0.000000000 2 8.410990657 5.418092069 10.610494413 0.000000000 3 3.805946804 1.806030690 9.293307301 0.000000000 4 10.464446827 1.806030690 9.115773703 0.000000000 5 0.061984720 1.806030690 6.841245162 0.000000000 6 6.983595644 1.806030690 6.167400345 0.000000000 7 0.002143759 5.418092069 4.201690509 0.000000000 8 7.128323803 5.418092069 3.601619924 0.000000000 9 3.369682197 5.418092069 1.285784811 0.000000000 10 10.874614813 5.418092069 1.275254085 0.000000000 11 9.857961388 1.806030690 33.718933142 0.000000000 12 5.740624338 1.806030690 35.129628285 0.000000000 13 10.345668191 5.418092069 36.446815397 0.000000000 14 3.687168168 5.418092069 36.624348996 0.000000000 15 -0.143293241 5.418092069 38.923352156 0.000000000 16 7.168019351 5.418092069 39.572722353 0.000000000 17 -0.083452280 1.806030690 41.562906809 0.000000000 18 7.023291192 1.806030690 42.138502774 0.000000000 19 10.781932798 1.806030690 44.454337888 0.000000000 20 3.277000182 1.806030690 44.464868613 0.000000000 === Symmetrized internal coordinates === 1 0.303172040 0.750000000 0.262836565 2 0.592279424 0.750000000 0.232166147 3 0.268565317 0.250000000 0.203211235 4 0.736368361 0.250000000 0.199582135 5 0.005209019 0.250000000 0.149490503 6 0.491436242 0.250000000 0.135026383 7 0.000675111 0.750000000 0.091811297 8 0.501284538 0.750000000 0.078966906 9 0.236913864 0.750000000 0.028222322 10 0.764207981 0.750000000 0.028274209 11 0.696827960 0.250000000 0.737163435 12 0.407720576 0.250000000 0.767833853 13 0.731434683 0.750000000 0.796788765 14 0.263631639 0.750000000 0.800417865 15 -0.005209019 0.750000000 0.850509497 16 0.508563758 0.750000000 0.864973617 17 -0.000675111 0.250000000 0.908188703 18 0.498715462 0.250000000 0.921033094 19 0.763086136 0.250000000 0.971777678 20 0.235792019 0.250000000 0.971725791 === Lattice parameters === a ,b ,c = 14.23294456 7.22412276 45.76466955 Bohr alpha,beta,gamma = 90.00000000 90.20031996 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 3.6121 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 3.6121 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 59 KNXP,KNYP,KNZP = 19 10 59 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 59 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5101 40643 40643 !pwBS kgp_reduced = 40643 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40643 !kgp = 40643 !kgp_reduced = 40643 !|| ista_kngp, iend_kngp = 1, 2033, mp_kngp = 2033, kngp = 40643 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 791 n_rGpv = 19 10 59 mmdim = 38 20 118 !pwBS: g_list size = 38 20 118 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 156298496 148308864 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 157585920 157595264 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3262 0.0685 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1087 0.0685 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5121 5121 6325 !# JJT(=sum(iba)) = 10181 MEAN GRV = 3.99974365 !# pwbs kg_gamma = 0 ! iba( 1) = 5060, nbase( 5060, 1) = 6325 ! iba( 2) = 5121, nbase( 5121, 2) = 5737 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2033, mp_kgpm = 2033, kgpm = 40643 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5060 <> !|| ik = 2 iba( 2) = 5121 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002029094280 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2029094280D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40643 newldg = 13525 Ewald sum = 0.207286059557D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.88700 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 15 m_ES_Vnonlocal_W 0.04100 8 3 4 11 betar_dot_Psi 0.03500 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03100 42 5 6 2 m_PP_vanderbilt_type 0.01900 2 6 7 26 m_Force_term_drv_of_flmt 0.01500 1 7 8 16 evolve_WFs_in_subspace 0.01300 2 8 9 4 m_PP_local_part 0.01300 1 9 10 12 energy_eigen_values 0.01000 4 10 11 10 modified_gram_schmidt 0.00700 4 11 12 22 m_CD_softpart 0.00700 1 12 13 25 m_CD_mix_pulay 0.00100 1 13 14 28 m_Force_term_Elocal_and_Epc 0.00100 1 14 15 30 m_CD_wd_chgq 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 5804 150 1 1 ---- TOTAL ENERGY FOR 5804 -TH ITER= -48.080532544569 edel = 0.305248D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.220065623132 HA= 212.184522765718 XC= -21.839657028779 LO= -514.175724951506 NL= 17.244263440365 EW= 207.286059557077 PC= 0.000000000000 EN= -0.000061950576 PHYSICALLY CORRECT ENERGY = -48.080501569281 ### Warning(4202): Number of <> = 1361, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 5804) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06100 23.46 6 1 2 17 decide_correction_vector 0.05500 21.15 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04100 15.77 54 3 4 20 prepare_Hloc_phi 0.04000 15.38 6 4 5 15 m_ES_Vnonlocal_W 0.03600 13.85 8 5 6 8 m_XC_cal_potential 0.02400 9.23 2 6 7 11 betar_dot_Psi 0.02100 8.08 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.77 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01300 5.00 6 9 10 22 m_CD_softpart 0.00700 2.69 1 10 Total cputime of ( 5804 )-th iteration 0.26000 / 1261.720 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5805 150 1 2 ---- TOTAL ENERGY FOR 5805 -TH ITER= -76.006641378958 edel = -0.279261D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.718931653106 HA= 302.293881805409 XC= -24.236385806893 LO= -614.742597168043 NL= 20.673468580385 EW= 207.286059557077 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 207, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5806 150 1 3 ---- TOTAL ENERGY FOR 5806 -TH ITER= -77.663668368918 edel = -0.165703D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.700332658022 HA= 301.796506439308 XC= -24.392122529345 LO= -613.711339849376 NL= 19.656895355396 EW= 207.286059557077 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5807 150 1 4 ---- TOTAL ENERGY FOR 5807 -TH ITER= -78.165786699185 edel = -0.502118D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.219897618475 HA= 297.703489745191 XC= -24.275652195161 LO= -609.005411220579 NL= 18.905829795811 EW= 207.286059557077 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5808 150 1 5 ---- TOTAL ENERGY FOR 5808 -TH ITER= -78.443842887663 edel = -0.278056D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.328227034341 HA= 292.821723966966 XC= -23.958480731185 LO= -602.571734962193 NL= 17.650362247332 EW= 207.286059557077 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5809 150 1 6 ---- TOTAL ENERGY FOR 5809 -TH ITER= -78.474445239844 edel = -0.306024D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.311051755728 HA= 292.079083853946 XC= -23.950620951491 LO= -601.793228551792 NL= 17.593209096689 EW= 207.286059557077 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5810 150 1 7 ---- TOTAL ENERGY FOR 5810 -TH ITER= -78.506995610081 edel = -0.325504D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.301944427868 HA= 290.905979525935 XC= -23.946732698233 LO= -600.534553976965 NL= 17.480307554237 EW= 207.286059557077 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5811 150 1 8 ---- TOTAL ENERGY FOR 5811 -TH ITER= -78.522815835035 edel = -0.158202D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.267616185773 HA= 290.270416152744 XC= -23.934081863591 LO= -599.860853765791 NL= 17.448027898753 EW= 207.286059557077 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 62, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5812 150 1 9 ---- TOTAL ENERGY FOR 5812 -TH ITER= -78.574366231518 edel = -0.515504D-01 : SOLVER = SUBMAT + RMM3 KI= 30.179001086688 HA= 287.291344850567 XC= -23.901435239597 LO= -596.859142073321 NL= 17.429805587068 EW= 207.286059557077 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1013, (node 0) = 0 << CPU Time Consumption -- TOP 8 Subroutines ( 5812) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03200 20.00 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02800 17.50 36 2 3 8 m_XC_cal_potential 0.02300 14.37 2 3 4 11 betar_dot_Psi 0.02300 14.37 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.38 2 5 6 10 modified_gram_schmidt 0.01400 8.75 2 6 7 22 m_CD_softpart 0.00700 4.38 1 7 8 12 energy_eigen_values 0.00600 3.75 2 8 Total cputime of ( 5812 )-th iteration 0.16000 / 1263.706 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5813 150 1 10 ---- TOTAL ENERGY FOR 5813 -TH ITER= -78.588345587062 edel = -0.139794D-01 : SOLVER = SUBMAT + RMM3 KI= 30.122793104083 HA= 285.708022103514 XC= -23.881244855535 LO= -595.228307832979 NL= 17.404332336778 EW= 207.286059557077 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 160, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5814 150 1 11 ---- TOTAL ENERGY FOR 5814 -TH ITER= -78.590731661443 edel = -0.238607D-02 : SOLVER = SUBMAT + RMM3 KI= 30.123963803131 HA= 285.946072845876 XC= -23.880903038075 LO= -595.470452425014 NL= 17.404527595563 EW= 207.286059557077 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2359, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5815 150 1 12 ---- TOTAL ENERGY FOR 5815 -TH ITER= -78.594450188069 edel = -0.371853D-02 : SOLVER = SUBMAT + RMM3 KI= 30.117729983108 HA= 285.236589204249 XC= -23.877499076203 LO= -594.759310459452 NL= 17.401980603153 EW= 207.286059557077 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3573, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5816 150 1 13 ---- TOTAL ENERGY FOR 5816 -TH ITER= -78.602651220819 edel = -0.820103D-02 : SOLVER = SUBMAT + RMM3 KI= 30.085525315834 HA= 283.955985495245 XC= -23.864991242707 LO= -593.459774141768 NL= 17.394543795501 EW= 207.286059557077 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4259, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5817 150 1 14 ---- TOTAL ENERGY FOR 5817 -TH ITER= -78.604519624445 edel = -0.186840D-02 : SOLVER = SUBMAT + RMM3 KI= 30.061200846501 HA= 283.088987409448 XC= -23.854368964601 LO= -592.569187091728 NL= 17.382788618858 EW= 207.286059557077 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3414, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5818 150 1 15 ---- TOTAL ENERGY FOR 5818 -TH ITER= -78.604948181677 edel = -0.428557D-03 : SOLVER = SUBMAT + RMM3 KI= 30.033782418001 HA= 282.721362282574 XC= -23.844379549621 LO= -592.165893132048 NL= 17.364120242341 EW= 207.286059557077 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2495, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5819 150 1 16 ---- TOTAL ENERGY FOR 5819 -TH ITER= -78.605085419279 edel = -0.137238D-03 : SOLVER = SUBMAT + RMM3 KI= 30.031494037848 HA= 282.877217505680 XC= -23.843970096169 LO= -592.321607708803 NL= 17.365721285089 EW= 207.286059557077 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 5819) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03200 18.82 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02700 15.88 36 2 3 11 betar_dot_Psi 0.02500 14.71 10 3 4 8 m_XC_cal_potential 0.02400 14.12 2 4 5 10 modified_gram_schmidt 0.02200 12.94 2 5 6 16 evolve_WFs_in_subspace 0.01500 8.82 2 6 7 22 m_CD_softpart 0.00700 4.12 1 7 8 12 energy_eigen_values 0.00400 2.35 2 8 9 23 m_CD_hardpart 0.00100 0.59 1 9 10 25 m_CD_mix_pulay 0.00100 0.59 1 10 Total cputime of ( 5819 )-th iteration 0.17000 / 1264.840 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5820 150 1 17 ---- TOTAL ENERGY FOR 5820 -TH ITER= -78.605194472813 edel = -0.109054D-03 : SOLVER = SUBMAT + RMM3 KI= 30.034814345757 HA= 283.076061285112 XC= -23.845592954241 LO= -592.523944253095 NL= 17.367407546576 EW= 207.286059557077 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 5820) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 20.50 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02500 15.53 36 2 3 11 betar_dot_Psi 0.02500 15.53 10 3 4 8 m_XC_cal_potential 0.02400 14.91 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.32 2 5 6 10 modified_gram_schmidt 0.01400 8.70 2 6 7 22 m_CD_softpart 0.00700 4.35 1 7 8 12 energy_eigen_values 0.00400 2.48 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 10 25 m_CD_mix_pulay 0.00100 0.62 1 10 Total cputime of ( 5820 )-th iteration 0.16100 / 1265.001 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5821 150 1 18 ---- TOTAL ENERGY FOR 5821 -TH ITER= -78.605168108378 edel = 0.263644D-04 : SOLVER = SUBMAT + RMM3 KI= 30.034118175307 HA= 283.109360021086 XC= -23.845314281663 LO= -592.556380981697 NL= 17.366989401513 EW= 207.286059557077 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5822 150 1 19 ---- TOTAL ENERGY FOR 5822 -TH ITER= -78.605270101819 edel = -0.101993D-03 : SOLVER = SUBMAT + RMM3 KI= 30.030080311372 HA= 282.947007759669 XC= -23.843605912495 LO= -592.390771416016 NL= 17.365959598574 EW= 207.286059557077 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5823 150 1 20 ---- TOTAL ENERGY FOR 5823 -TH ITER= -78.605276296945 edel = -0.619513D-05 : SOLVER = SUBMAT + RMM3 KI= 30.028703005064 HA= 282.883855648438 XC= -23.843052249297 LO= -592.326202073829 NL= 17.365359815602 EW= 207.286059557077 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5824 150 1 21 ---- TOTAL ENERGY FOR 5824 -TH ITER= -78.605278816196 edel = -0.251925D-05 : SOLVER = SUBMAT + RMM3 KI= 30.028805852998 HA= 282.874362277830 XC= -23.843080541808 LO= -592.316859870161 NL= 17.365433907868 EW= 207.286059557077 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5825 150 1 22 ---- TOTAL ENERGY FOR 5825 -TH ITER= -78.605280495709 edel = -0.167951D-05 : SOLVER = SUBMAT + RMM3 KI= 30.028929318970 HA= 282.874978188336 XC= -23.843108902106 LO= -592.317653601461 NL= 17.365514943475 EW= 207.286059557077 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5826 150 1 23 ---- TOTAL ENERGY FOR 5826 -TH ITER= -78.605281394492 edel = -0.898783D-06 : SOLVER = SUBMAT + RMM3 KI= 30.029100269703 HA= 282.881440798790 XC= -23.843176547616 LO= -592.324330208901 NL= 17.365624736455 EW= 207.286059557077 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5827 150 1 24 ---- TOTAL ENERGY FOR 5827 -TH ITER= -78.605281905172 edel = -0.510681D-06 : SOLVER = SUBMAT + RMM3 KI= 30.029232700591 HA= 282.889408830326 XC= -23.843225827243 LO= -592.332446205511 NL= 17.365689039588 EW= 207.286059557077 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5828 150 1 25 ---- TOTAL ENERGY FOR 5828 -TH ITER= -78.605282082148 edel = -0.176975D-06 : SOLVER = SUBMAT + RMM3 KI= 30.029266472391 HA= 282.892541736611 XC= -23.843237012416 LO= -592.335630739818 NL= 17.365717904007 EW= 207.286059557077 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5829 150 1 26 ---- TOTAL ENERGY FOR 5829 -TH ITER= -78.605282151337 edel = -0.691896D-07 : SOLVER = SUBMAT + RMM3 KI= 30.029298897910 HA= 282.897855826118 XC= -23.843247780790 LO= -592.340988427001 NL= 17.365739775349 EW= 207.286059557077 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5830 150 1 27 ---- TOTAL ENERGY FOR 5830 -TH ITER= -78.605282199315 edel = -0.479776D-07 : SOLVER = SUBMAT + RMM3 KI= 30.029267090377 HA= 282.896700108964 XC= -23.843234846411 LO= -592.339797031028 NL= 17.365722921706 EW= 207.286059557077 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5831 150 1 28 ---- TOTAL ENERGY FOR 5831 -TH ITER= -78.605282222396 edel = -0.230808D-07 : SOLVER = SUBMAT + RMM3 KI= 30.029263815292 HA= 282.895967727134 XC= -23.843233300492 LO= -592.339060038018 NL= 17.365720016612 EW= 207.286059557077 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5832 150 1 29 ---- TOTAL ENERGY FOR 5832 -TH ITER= -78.605282239447 edel = -0.170516D-07 : SOLVER = SUBMAT + RMM3 KI= 30.029238023749 HA= 282.894548924648 XC= -23.843222598694 LO= -592.337611403083 NL= 17.365705256855 EW= 207.286059557077 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5833 150 1 30 ---- TOTAL ENERGY FOR 5833 -TH ITER= -78.605282245942 edel = -0.649416D-08 : SOLVER = SUBMAT + RMM3 KI= 30.029228475028 HA= 282.894227328646 XC= -23.843218885412 LO= -592.337281079696 NL= 17.365702358416 EW= 207.286059557077 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5834 150 1 31 ---- TOTAL ENERGY FOR 5834 -TH ITER= -78.605282251719 edel = -0.577775D-08 : SOLVER = SUBMAT + RMM3 KI= 30.029233551538 HA= 282.894374062606 XC= -23.843220597883 LO= -592.337438120347 NL= 17.365709295289 EW= 207.286059557077 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5835 150 1 32 ---- TOTAL ENERGY FOR 5835 -TH ITER= -78.605282253800 edel = -0.208051D-08 : SOLVER = SUBMAT + RMM3 KI= 30.029232198730 HA= 282.894423440703 XC= -23.843220021477 LO= -592.337488987478 NL= 17.365711558645 EW= 207.286059557077 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5836 150 1 33 ---- TOTAL ENERGY FOR 5836 -TH ITER= -78.605282255682 edel = -0.188260D-08 : SOLVER = SUBMAT + RMM3 KI= 30.029232027318 HA= 282.894436570882 XC= -23.843219802357 LO= -592.337502288513 NL= 17.365711679910 EW= 207.286059557077 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1883D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.977592639635D-03 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 5836 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 2 8.410991 5.418092 10.610494 0.000085 0.000000 0.000974 0.000978 !forc 2 12 5.740624 1.806031 35.129628 -0.000085 0.000000 -0.000974 0.000978 !forc 3 11 9.857961 1.806031 33.718933 -0.000028 0.000000 -0.000896 0.000897 !forc 4 1 4.293654 5.418092 12.021190 0.000028 0.000000 0.000896 0.000897 !forc 5 4 10.464447 1.806031 9.115774 0.000008 0.000000 0.000785 0.000785 !forc 6 14 3.687168 5.418092 36.624349 -0.000008 0.000000 -0.000785 0.000785 !forc 7 13 10.345668 5.418092 36.446815 -0.000010 0.000000 -0.000706 0.000706 !forc 8 3 3.805947 1.806031 9.293307 0.000010 0.000000 0.000706 0.000706 !forc 9 5 0.061985 1.806031 6.841245 -0.000043 0.000000 0.000585 0.000586 !forc 10 15 -0.143293 5.418092 38.923352 0.000043 0.000000 -0.000585 0.000586 STRESS TENSOR KI 0.0042306441 0.0000000000 0.0000096706 0.0000000000 0.0042334300 0.0000000000 0.0000096706 0.0000000000 0.0042993344 STRESS TENSOR G1 -0.0004198099 -0.0000000000 -0.0000044690 -0.0000000000 -0.0004180808 0.0000000000 -0.0000044690 0.0000000000 -0.0004300875 STRESS TENSOR G2 0.0002974475 0.0000000000 0.0000029637 0.0000000000 0.0002973307 0.0000000000 0.0000029637 0.0000000000 0.0003036722 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014299941 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014299941 0.0000000000 -0.0000000000 0.0000000000 -0.0014299941 STRESS TENSOR XC -0.0015523564 -0.0000000000 -0.0000015053 -0.0000000000 -0.0015507441 0.0000000000 -0.0000015053 0.0000000000 -0.0015564093 STRESS TENSOR LO -0.1214836980 -0.0000000000 0.0011045914 -0.0000000000 -0.1233754202 0.0000000000 0.0011045914 0.0000000000 0.1170757023 STRESS TENSOR HA 0.0586183409 0.0000000000 -0.0003721282 0.0000000000 0.0594100926 0.0000000000 -0.0003721282 0.0000000000 -0.0579087340 STRESS TENSOR NL 0.0051769589 0.0000000000 -0.0000515827 0.0000000000 0.0051791263 0.0000000000 -0.0000515827 0.0000000000 0.0051448866 STRESS TENSOR EW 0.0550120536 0.0000000000 -0.0006883346 0.0000000000 0.0560952428 0.0000000000 -0.0006883346 0.0000000000 -0.0670556094 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000019431 -0.0000000000 0.0000007113 -0.0000000000 -0.0000082726 0.0000000000 0.0000007113 0.0000000000 -0.0000008295 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000019431 -0.0000000000 0.0000007113 -0.0000000000 -0.0000082726 0.0000000000 0.0000007113 0.0000000000 -0.0000008295 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.29365361 5.41809207 12.02118956 0.3031720 0.7500000 0.2628366 !ion 2 8.41099066 5.41809207 10.61049441 0.5922794 0.7500000 0.2321661 !ion 3 3.80594680 1.80603069 9.29330730 0.2685653 0.2500000 0.2032112 !ion 4 10.46444683 1.80603069 9.11577370 0.7363684 0.2500000 0.1995821 !ion 5 0.06198472 1.80603069 6.84124516 0.0052090 0.2500000 0.1494905 !ion 6 6.98359564 1.80603069 6.16740035 0.4914362 0.2500000 0.1350264 !ion 7 0.00214376 5.41809207 4.20169051 0.0006751 0.7500000 0.0918113 !ion 8 7.12832380 5.41809207 3.60161992 0.5012845 0.7500000 0.0789669 !ion 9 3.36968220 5.41809207 1.28578481 0.2369139 0.7500000 0.0282223 !ion 10 10.87461481 5.41809207 1.27525409 0.7642080 0.7500000 0.0282742 !ion 11 9.85796139 1.80603069 33.71893314 0.6968280 0.2500000 0.7371634 !ion 12 5.74062434 1.80603069 35.12962829 0.4077206 0.2500000 0.7678339 !ion 13 10.34566819 5.41809207 36.44681540 0.7314347 0.7500000 0.7967888 !ion 14 3.68716817 5.41809207 36.62434900 0.2636316 0.7500000 0.8004179 !ion 15 -0.14329324 5.41809207 38.92335216 -0.0052090 0.7500000 0.8505095 !ion 16 7.16801935 5.41809207 39.57272235 0.5085638 0.7500000 0.8649736 !ion 17 -0.08345228 1.80603069 41.56290681 -0.0006751 0.2500000 0.9081887 !ion 18 7.02329119 1.80603069 42.13850277 0.4987155 0.2500000 0.9210331 !ion 19 10.78193280 1.80603069 44.45433789 0.7630861 0.2500000 0.9717777 !ion 20 3.27700018 1.80603069 44.46486861 0.2357920 0.2500000 0.9717258 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.06095291 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.006278 0.017165 0.024256 0.071342 0.082790 0.099264 ik = 2 0.030142 0.043104 0.049648 0.098449 0.099656 0.130625 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.03500 8 2 3 13 m_ES_WF_in_Rspace(1) 0.03000 36 3 4 11 betar_dot_Psi 0.02200 10 4 5 16 evolve_WFs_in_subspace 0.01500 2 5 6 26 m_Force_term_drv_of_flmt 0.01500 1 6 7 10 modified_gram_schmidt 0.01300 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00600 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 28 m_Force_term_Elocal_and_Epc 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303172 0.750000 0.262837 4.2937 5.4181 12.0212 1 1 1 !** 2 0.592279 0.750000 0.232166 8.4110 5.4181 10.6105 1 1 1 !** 3 0.268565 0.250000 0.203211 3.8059 1.8060 9.2933 1 1 1 !** 4 0.736368 0.250000 0.199582 10.4644 1.8060 9.1158 1 1 1 !** 5 0.005209 0.250000 0.149491 0.0620 1.8060 6.8412 1 1 1 !** 6 0.491436 0.250000 0.135026 6.9836 1.8060 6.1674 1 1 1 !** 7 0.000675 0.750000 0.091811 0.0021 5.4181 4.2017 1 1 1 !** 8 0.501285 0.750000 0.078967 7.1283 5.4181 3.6016 1 1 1 !** 9 0.236914 0.750000 0.028222 3.3697 5.4181 1.2858 1 1 1 !** 10 0.764208 0.750000 0.028274 10.8746 5.4181 1.2753 1 1 1 !** 11 0.696828 0.250000 0.737163 9.8580 1.8060 33.7189 1 1 1 !** 12 0.407721 0.250000 0.767834 5.7406 1.8060 35.1296 1 1 1 !** 13 0.731435 0.750000 0.796789 10.3457 5.4181 36.4468 1 1 1 !** 14 0.263632 0.750000 0.800418 3.6872 5.4181 36.6243 1 1 1 !** 15 -0.005209 0.750000 0.850509 -0.1433 5.4181 38.9234 1 1 1 !** 16 0.508564 0.750000 0.864974 7.1680 5.4181 39.5727 1 1 1 !** 17 -0.000675 0.250000 0.908189 -0.0835 1.8060 41.5629 1 1 1 !** 18 0.498715 0.250000 0.921033 7.0233 1.8060 42.1385 1 1 1 !** 19 0.763086 0.250000 0.971778 10.7819 1.8060 44.4543 1 1 1 !** 20 0.235792 0.250000 0.971726 3.2770 1.8060 44.4649 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2329235164 -0.0000000000 -0.0244746193 b_vector -0.0000000000 7.2241227586 -0.0000000000 c_vector -0.0813085215 0.0000000000 45.7645973178 -- stress tensor obtained from iteration_unit_cell 150 -- 0.0000019431 -0.0000000000 0.0000007113 -0.0000000000 -0.0000082726 0.0000000000 0.0000007113 0.0000000000 -0.0000008295 -- current cps and pos -- 4.2936536072 5.4180920690 12.0211895569 0.3031720401 0.7500000000 0.2628365654 8.4109906569 5.4180920690 10.6104944134 0.5922794241 0.7500000000 0.2321661470 3.8059468039 1.8060306897 9.2933073012 0.2685653165 0.2500000000 0.2032112349 10.4644468268 1.8060306897 9.1157737027 0.7363683605 0.2500000000 0.1995821350 0.0619847198 1.8060306897 6.8412451623 0.0052090192 0.2500000000 0.1494905025 6.9835956437 1.8060306897 6.1674003455 0.4914362416 0.2500000000 0.1350263833 0.0021437585 5.4180920690 4.2016905092 0.0006751107 0.7500000000 0.0918112969 7.1283238032 5.4180920690 3.6016199240 0.5012845377 0.7500000000 0.0789669064 3.3696821970 5.4180920690 1.2857848108 0.2369138644 0.7500000000 0.0282223217 10.8746148131 5.4180920690 1.2752540854 0.7642079812 0.7500000000 0.0282742089 9.8579613876 1.8060306897 33.7189331416 0.6968279599 0.2500000000 0.7371634346 5.7406243379 1.8060306897 35.1296282851 0.4077205759 0.2500000000 0.7678338530 10.3456681909 5.4180920690 36.4468153972 0.7314346835 0.7500000000 0.7967887651 3.6871681680 5.4180920690 36.6243489957 0.2636316395 0.7500000000 0.8004178650 -0.1432932413 5.4180920690 38.9233521555 -0.0052090192 0.7500000000 0.8505094975 7.1680193511 5.4180920690 39.5727223530 0.5085637584 0.7500000000 0.8649736167 -0.0834522801 1.8060306897 41.5629068086 -0.0006751107 0.2500000000 0.9081887031 7.0232911916 1.8060306897 42.1385027745 0.4987154623 0.2500000000 0.9210330936 10.7819327979 1.8060306897 44.4543378877 0.7630861356 0.2500000000 0.9717776783 3.2770001818 1.8060306897 44.4648686131 0.2357920188 0.2500000000 0.9717257911 -- max. stress : 0.0000082726 -- -- force acting on the unit cell -- a_vector 0.0000276381 0.0000000000 0.0000101443 b_vector -0.0000000000 -0.0000597625 0.0000000000 c_vector 0.0000323947 -0.0000000000 -0.0000380193 !** WARNING dx dot dg is negative for history 5 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0000534004 -0.0000000000 -0.0000331504 b_vector -0.0000000000 -0.0003048275 -0.0000000000 c_vector -0.0001092885 -0.0000000000 -0.0039091123 max: 0.0039091123 -- new lattice -- a_vector 14.2328701160 -0.0000000000 -0.0245077697 b_vector -0.0000000000 7.2238179312 -0.0000000000 c_vector -0.0814178100 0.0000000000 45.7606882056 -- new cps and pos -- 4.2936086927 5.4178634484 12.0201520490 0.3031720401 0.7500000000 0.2628365654 8.4109336559 5.4178634484 10.6095672156 0.5922794241 0.7500000000 0.2321661470 3.8059102538 1.8059544828 9.2925040227 0.2685653165 0.2500000000 0.2032112349 10.4643856924 1.8059544828 9.1149691029 0.7363683605 0.2500000000 0.1995821350 0.0619681040 1.8059544828 6.8406606145 0.0052090192 0.2500000000 0.1494905025 6.9835546440 1.8059544828 6.1668562209 0.4914362416 0.2500000000 0.1350263833 0.0021336886 5.4178634484 4.2013315862 0.0006751107 0.7500000000 0.0918112969 7.1282884043 5.4178634484 3.6012946157 0.5012845377 0.7500000000 0.0789669064 3.3696664613 5.4178634484 1.2856666328 0.2369138644 0.7500000000 0.0282223217 10.8745709140 5.4178634484 1.2751182246 0.7642079812 0.7500000000 0.0282742089 9.8578436133 1.8059544828 33.7160283869 0.6968279599 0.2500000000 0.7371634346 5.7405186501 1.8059544828 35.1266132203 0.4077205759 0.2500000000 0.7678338530 10.3455420522 5.4178634484 36.4436764132 0.7314346835 0.7500000000 0.7967887651 3.6870666136 5.4178634484 36.6212113330 0.2636316395 0.7500000000 0.8004178650 -0.1433859140 5.4178634484 38.9200275911 -0.0052090192 0.7500000000 0.8505094975 7.1678976620 5.4178634484 39.5693242149 0.5085637584 0.7500000000 0.8649736167 -0.0835514986 1.8059544828 41.5593566194 -0.0006751107 0.2500000000 0.9081887031 7.0231639017 1.8059544828 42.1348858201 0.4987154623 0.2500000000 0.9210330936 10.7817858447 1.8059544828 44.4505138030 0.7630861356 0.2500000000 0.9717776783 3.2768813920 1.8059544828 44.4610622113 0.2357920188 0.2500000000 0.9717257911 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4415 0.0000 0.0002 14.2329 -0.0000 -0.0814 0.0000 0.8698 0.0000 -0.0000 7.2238 0.0000 0.0008 -0.0000 0.1373 -0.0245 -0.0000 45.7607 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.23289 a2= 7.22382 a3= 45.76076 a.u. a = 90.00000 b = 90.20060 g = 90.00000 deg. axis angle 19.15704 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4415 0.0000 0.0002 14.2329 -0.0000 -0.0814 0.0000 0.8698 0.0000 -0.0000 7.2238 0.0000 0.0008 -0.0000 0.1373 -0.0245 -0.0000 45.7607 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.293608693 5.417863448 12.020152049 0.000000000 2 8.410933656 5.417863448 10.609567216 0.000000000 3 3.805910254 1.805954483 9.292504023 0.000000000 4 10.464385692 1.805954483 9.114969103 0.000000000 5 0.061968104 1.805954483 6.840660614 0.000000000 6 6.983554644 1.805954483 6.166856221 0.000000000 7 0.002133689 5.417863448 4.201331586 0.000000000 8 7.128288404 5.417863448 3.601294616 0.000000000 9 3.369666461 5.417863448 1.285666633 0.000000000 10 10.874570914 5.417863448 1.275118225 0.000000000 11 9.857843613 1.805954483 33.716028387 0.000000000 12 5.740518650 1.805954483 35.126613220 0.000000000 13 10.345542052 5.417863448 36.443676413 0.000000000 14 3.687066614 5.417863448 36.621211333 0.000000000 15 -0.143385914 5.417863448 38.920027591 0.000000000 16 7.167897662 5.417863448 39.569324215 0.000000000 17 -0.083551499 1.805954483 41.559356619 0.000000000 18 7.023163902 1.805954483 42.134885820 0.000000000 19 10.781785845 1.805954483 44.450513803 0.000000000 20 3.276881392 1.805954483 44.461062211 0.000000000 === Symmetrized internal coordinates === 1 0.303172040 0.750000000 0.262836565 2 0.592279424 0.750000000 0.232166147 3 0.268565317 0.250000000 0.203211235 4 0.736368361 0.250000000 0.199582135 5 0.005209019 0.250000000 0.149490503 6 0.491436242 0.250000000 0.135026383 7 0.000675111 0.750000000 0.091811297 8 0.501284538 0.750000000 0.078966906 9 0.236913864 0.750000000 0.028222322 10 0.764207981 0.750000000 0.028274209 11 0.696827960 0.250000000 0.737163435 12 0.407720576 0.250000000 0.767833853 13 0.731434683 0.750000000 0.796788765 14 0.263631639 0.750000000 0.800417865 15 -0.005209019 0.750000000 0.850509497 16 0.508563758 0.750000000 0.864973617 17 -0.000675111 0.250000000 0.908188703 18 0.498715462 0.250000000 0.921033094 19 0.763086136 0.250000000 0.971777678 20 0.235792019 0.250000000 0.971725791 === Lattice parameters === a ,b ,c = 14.23289122 7.22381793 45.76076064 Bohr alpha,beta,gamma = 90.00000000 90.20059931 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 3.6119 0.0000 1.0000 0.0000 0.5000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 3.6119 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 59 KNXP,KNYP,KNZP = 19 10 59 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 59 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5097 40635 40635 !pwBS kgp_reduced = 40635 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40635 !kgp = 40635 !kgp_reduced = 40635 !|| ista_kngp, iend_kngp = 1, 2032, mp_kngp = 2032, kngp = 40635 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 791 n_rGpv = 19 10 59 mmdim = 38 20 118 !pwBS: g_list size = 38 20 118 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 104068224 131156288 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 54148288 54148416 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3262 0.0685 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1087 0.0685 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5118 5118 6325 !# JJT(=sum(iba)) = 10178 MEAN GRV = 3.99989147 !# pwbs kg_gamma = 0 ! iba( 1) = 5060, nbase( 5060, 1) = 6325 ! iba( 2) = 5118, nbase( 5118, 2) = 5737 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2032, mp_kgpm = 2032, kgpm = 40635 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5060 <> !|| ik = 2 iba( 2) = 5118 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002029360877 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2029360877D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40635 newldg = 13525 Ewald sum = 0.207271199776D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 16 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.86800 1 1 2 8 m_XC_cal_potential 0.08700 4 2 3 15 m_ES_Vnonlocal_W 0.03500 8 3 4 13 m_ES_WF_in_Rspace(1) 0.03400 42 4 5 11 betar_dot_Psi 0.02600 12 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 10 modified_gram_schmidt 0.01600 4 7 8 16 evolve_WFs_in_subspace 0.01500 2 8 9 26 m_Force_term_drv_of_flmt 0.01500 1 9 10 4 m_PP_local_part 0.01400 1 10 11 12 energy_eigen_values 0.01100 4 11 12 22 m_CD_softpart 0.00700 1 12 13 25 m_CD_mix_pulay 0.00100 1 13 14 7 m_CD_initial_CD_by_Gauss_func_kt 0.00100 1 14 15 28 m_Force_term_Elocal_and_Epc 0.00100 1 15 16 30 m_CD_wd_chgq 0.00100 1 16 <> ---- iteration(total, unitcell, ionic, elelctronic) = 5837 151 1 1 ---- TOTAL ENERGY FOR 5837 -TH ITER= -48.404980265718 edel = 0.302003D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.407907923469 HA= 215.016529571069 XC= -21.908647012965 LO= -517.764014971711 NL= 17.572044448827 EW= 207.271199775593 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 788, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 5837) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06300 24.32 6 1 2 17 decide_correction_vector 0.05700 22.01 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04100 15.83 54 3 4 20 prepare_Hloc_phi 0.03900 15.06 6 4 5 15 m_ES_Vnonlocal_W 0.03300 12.74 8 5 6 11 betar_dot_Psi 0.02400 9.27 10 6 7 8 m_XC_cal_potential 0.02400 9.27 2 7 8 16 evolve_WFs_in_subspace 0.01600 6.18 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.63 6 9 10 22 m_CD_softpart 0.00700 2.70 1 10 Total cputime of ( 5837 )-th iteration 0.25900 / 1268.922 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5838 151 1 2 ---- TOTAL ENERGY FOR 5838 -TH ITER= -76.109723017888 edel = -0.277047D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.746172389811 HA= 299.924153210801 XC= -24.241941217360 LO= -612.694086519133 NL= 20.884779342400 EW= 207.271199775593 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 35, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5839 151 1 3 ---- TOTAL ENERGY FOR 5839 -TH ITER= -77.733980707073 edel = -0.162426D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.679949694987 HA= 300.137332318110 XC= -24.381180031609 LO= -612.118351983281 NL= 19.677069519127 EW= 207.271199775593 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5840 151 1 4 ---- TOTAL ENERGY FOR 5840 -TH ITER= -78.149105325220 edel = -0.415125D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.223834946479 HA= 297.874984758595 XC= -24.275648977936 LO= -609.149516796929 NL= 18.906040968979 EW= 207.271199775593 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5841 151 1 5 ---- TOTAL ENERGY FOR 5841 -TH ITER= -78.441815266217 edel = -0.292710D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.301722408048 HA= 292.767829151149 XC= -23.949256683040 LO= -602.452941073200 NL= 17.619631155233 EW= 207.271199775593 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 5841) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06800 25.28 6 1 2 17 decide_correction_vector 0.05900 21.93 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 16.36 54 3 4 20 prepare_Hloc_phi 0.04100 15.24 6 4 5 15 m_ES_Vnonlocal_W 0.03500 13.01 8 5 6 8 m_XC_cal_potential 0.02400 8.92 2 6 7 11 betar_dot_Psi 0.02200 8.18 10 7 8 19 m_ES_orthogonal_phi_to_WFs 0.01500 5.58 6 8 9 16 evolve_WFs_in_subspace 0.01400 5.20 2 9 10 22 m_CD_softpart 0.00700 2.60 1 10 Total cputime of ( 5841 )-th iteration 0.26900 / 1269.969 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5842 151 1 6 ---- TOTAL ENERGY FOR 5842 -TH ITER= -78.471131851622 edel = -0.293166D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.334751071462 HA= 292.224539148643 XC= -23.959039476083 LO= -601.959414332846 NL= 17.616831961610 EW= 207.271199775593 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 5842) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06200 23.94 6 1 2 17 decide_correction_vector 0.05700 22.01 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.22 54 3 4 20 prepare_Hloc_phi 0.03900 15.06 6 4 5 15 m_ES_Vnonlocal_W 0.03600 13.90 8 5 6 8 m_XC_cal_potential 0.02400 9.27 2 6 7 11 betar_dot_Psi 0.02200 8.49 10 7 8 16 evolve_WFs_in_subspace 0.01400 5.41 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.63 6 9 10 22 m_CD_softpart 0.00800 3.09 1 10 Total cputime of ( 5842 )-th iteration 0.25900 / 1270.228 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5843 151 1 7 ---- TOTAL ENERGY FOR 5843 -TH ITER= -78.513408972748 edel = -0.422771D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.295631645227 HA= 290.680228989704 XC= -23.945213969973 LO= -600.302018166046 NL= 17.486762752748 EW= 207.271199775593 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5844 151 1 8 ---- TOTAL ENERGY FOR 5844 -TH ITER= -78.517485169035 edel = -0.407620D-02 : SOLVER = SUBMAT + PKOSUGI KI= 30.294881376440 HA= 290.510915453486 XC= -23.944352565374 LO= -600.132030480319 NL= 17.481901271139 EW= 207.271199775593 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5845 151 1 9 ---- TOTAL ENERGY FOR 5845 -TH ITER= -78.504635330301 edel = 0.128498D-01 : SOLVER = SUBMAT + RMM3 KI= 30.310287672136 HA= 291.082778426416 XC= -23.948877036136 LO= -600.722681468892 NL= 17.502657300583 EW= 207.271199775593 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 5845) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03400 21.25 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03000 18.75 36 2 3 8 m_XC_cal_potential 0.02400 15.00 2 3 4 11 betar_dot_Psi 0.02400 15.00 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.38 2 5 6 10 modified_gram_schmidt 0.01300 8.12 2 6 7 22 m_CD_softpart 0.00700 4.38 1 7 8 12 energy_eigen_values 0.00600 3.75 2 8 9 25 m_CD_mix_pulay 0.00100 0.62 1 9 Total cputime of ( 5845 )-th iteration 0.16000 / 1270.908 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5846 151 1 10 ---- TOTAL ENERGY FOR 5846 -TH ITER= -78.544574930040 edel = -0.399396D-01 : SOLVER = SUBMAT + RMM3 KI= 30.282151379372 HA= 289.089099353803 XC= -23.939413480189 LO= -598.729925191278 NL= 17.482313232659 EW= 207.271199775593 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 878, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5847 151 1 11 ---- TOTAL ENERGY FOR 5847 -TH ITER= -78.555576213808 edel = -0.110013D-01 : SOLVER = SUBMAT + RMM3 KI= 30.134661382592 HA= 280.571135004866 XC= -23.884169141851 LO= -590.071415434080 NL= 17.423012199072 EW= 207.271199775593 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 608, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5848 151 1 12 ---- TOTAL ENERGY FOR 5848 -TH ITER= -78.582877900379 edel = -0.273017D-01 : SOLVER = SUBMAT + RMM3 KI= 30.103061936958 HA= 281.135375777862 XC= -23.872918368732 LO= -590.629979695852 NL= 17.410382673793 EW= 207.271199775593 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5849 151 1 13 ---- TOTAL ENERGY FOR 5849 -TH ITER= -78.594672135411 edel = -0.117942D-01 : SOLVER = SUBMAT + RMM3 KI= 30.138622015845 HA= 285.405886415221 XC= -23.885666607738 LO= -594.948444419685 NL= 17.423730685352 EW= 207.271199775593 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5850 151 1 14 ---- TOTAL ENERGY FOR 5850 -TH ITER= -78.504770305222 edel = 0.899018D-01 : SOLVER = SUBMAT + RMM3 KI= 30.147473294169 HA= 290.324923250581 XC= -23.884597096469 LO= -599.780819049027 NL= 17.417049519930 EW= 207.271199775593 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5851 151 1 15 ---- TOTAL ENERGY FOR 5851 -TH ITER= -78.496204474194 edel = 0.856583D-02 : SOLVER = SUBMAT + RMM3 KI= 30.146344215563 HA= 290.368248185033 XC= -23.883820714569 LO= -599.823538953661 NL= 17.425363017846 EW= 207.271199775593 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 721, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5852 151 1 16 ---- TOTAL ENERGY FOR 5852 -TH ITER= -78.526712082382 edel = -0.305076D-01 : SOLVER = SUBMAT + RMM3 KI= 30.125294907247 HA= 289.092784558301 XC= -23.876417815696 LO= -598.551124746577 NL= 17.411551238749 EW= 207.271199775593 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3580, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5853 151 1 17 ---- TOTAL ENERGY FOR 5853 -TH ITER= -78.594979306246 edel = -0.682672D-01 : SOLVER = SUBMAT + RMM3 KI= 30.096489457171 HA= 284.787744204459 XC= -23.865793018217 LO= -594.287800269888 NL= 17.403180544635 EW= 207.271199775593 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3447, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5854 151 1 18 ---- TOTAL ENERGY FOR 5854 -TH ITER= -78.597640690236 edel = -0.266138D-02 : SOLVER = SUBMAT + RMM3 KI= 30.079807222012 HA= 284.531461275961 XC= -23.859822822021 LO= -594.015277720999 NL= 17.394991579217 EW= 207.271199775593 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1487, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5855 151 1 19 ---- TOTAL ENERGY FOR 5855 -TH ITER= -78.591365357893 edel = 0.627533D-02 : SOLVER = SUBMAT + RMM3 KI= 30.068067349547 HA= 285.580942676040 XC= -23.857201724437 LO= -595.036883600152 NL= 17.382510165515 EW= 207.271199775593 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5856 151 1 20 ---- TOTAL ENERGY FOR 5856 -TH ITER= -78.596952591517 edel = -0.558723D-02 : SOLVER = SUBMAT + RMM3 KI= 30.048182492543 HA= 284.981944457319 XC= -23.850635026815 LO= -594.414730834974 NL= 17.367086544817 EW= 207.271199775593 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5857 151 1 21 ---- TOTAL ENERGY FOR 5857 -TH ITER= -78.604562235425 edel = -0.760964D-02 : SOLVER = SUBMAT + RMM3 KI= 30.042195184335 HA= 283.407255412064 XC= -23.848344576146 LO= -592.846991280768 NL= 17.370123249496 EW= 207.271199775593 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5858 151 1 22 ---- TOTAL ENERGY FOR 5858 -TH ITER= -78.602773190617 edel = 0.178904D-02 : SOLVER = SUBMAT + RMM3 KI= 30.020912389896 HA= 281.825892955813 XC= -23.840105043502 LO= -591.241355085790 NL= 17.360681817372 EW= 207.271199775593 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5859 151 1 23 ---- TOTAL ENERGY FOR 5859 -TH ITER= -78.602618782609 edel = 0.154408D-03 : SOLVER = SUBMAT + RMM3 KI= 30.023833382939 HA= 281.805439601456 XC= -23.841540000185 LO= -591.225821098203 NL= 17.364269555791 EW= 207.271199775593 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5860 151 1 24 ---- TOTAL ENERGY FOR 5860 -TH ITER= -78.603774411992 edel = -0.115563D-02 : SOLVER = SUBMAT + RMM3 KI= 30.024517347160 HA= 282.047653320972 XC= -23.841633140163 LO= -591.469311094055 NL= 17.363799378501 EW= 207.271199775593 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5861 151 1 25 ---- TOTAL ENERGY FOR 5861 -TH ITER= -78.605135747290 edel = -0.136134D-02 : SOLVER = SUBMAT + RMM3 KI= 30.029296201320 HA= 282.681671252339 XC= -23.843450598050 LO= -592.109440214777 NL= 17.365587836286 EW= 207.271199775593 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5862 151 1 26 ---- TOTAL ENERGY FOR 5862 -TH ITER= -78.605197795982 edel = -0.620487D-04 : SOLVER = SUBMAT + RMM3 KI= 30.032458331977 HA= 283.025115622678 XC= -23.844585771905 LO= -592.456451594631 NL= 17.367065840305 EW= 207.271199775593 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5863 151 1 27 ---- TOTAL ENERGY FOR 5863 -TH ITER= -78.605238383456 edel = -0.405875D-04 : SOLVER = SUBMAT + RMM3 KI= 30.031413755593 HA= 282.924980851118 XC= -23.844154814614 LO= -592.355364096267 NL= 17.366686145121 EW= 207.271199775593 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5864 151 1 28 ---- TOTAL ENERGY FOR 5864 -TH ITER= -78.605240543724 edel = -0.216027D-05 : SOLVER = SUBMAT + RMM3 KI= 30.031124922539 HA= 282.919525324826 XC= -23.844026057040 LO= -592.349589803432 NL= 17.366525293789 EW= 207.271199775593 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5865 151 1 29 ---- TOTAL ENERGY FOR 5865 -TH ITER= -78.605237783506 edel = 0.276022D-05 : SOLVER = SUBMAT + RMM3 KI= 30.031205093215 HA= 282.936713671166 XC= -23.844053746554 LO= -592.366869922203 NL= 17.366567345277 EW= 207.271199775593 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5866 151 1 30 ---- TOTAL ENERGY FOR 5866 -TH ITER= -78.605243122285 edel = -0.533878D-05 : SOLVER = SUBMAT + RMM3 KI= 30.030629058979 HA= 282.859927271554 XC= -23.843835596967 LO= -592.289587401534 NL= 17.366423770090 EW= 207.271199775593 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5867 151 1 31 ---- TOTAL ENERGY FOR 5867 -TH ITER= -78.605243390307 edel = -0.268022D-06 : SOLVER = SUBMAT + RMM3 KI= 30.030523263544 HA= 282.859938311975 XC= -23.843789962843 LO= -592.289441051451 NL= 17.366326272876 EW= 207.271199775593 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5868 151 1 32 ---- TOTAL ENERGY FOR 5868 -TH ITER= -78.605244273941 edel = -0.883634D-06 : SOLVER = SUBMAT + RMM3 KI= 30.030616803652 HA= 282.876595922080 XC= -23.843823901393 LO= -592.306172006370 NL= 17.366339132496 EW= 207.271199775593 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5869 151 1 33 ---- TOTAL ENERGY FOR 5869 -TH ITER= -78.605244318568 edel = -0.446270D-07 : SOLVER = SUBMAT + RMM3 KI= 30.030669420373 HA= 282.881714027112 XC= -23.843842475153 LO= -592.311357417664 NL= 17.366372351170 EW= 207.271199775593 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5870 151 1 34 ---- TOTAL ENERGY FOR 5870 -TH ITER= -78.605244257448 edel = 0.611201D-07 : SOLVER = SUBMAT + RMM3 KI= 30.030733696759 HA= 282.886576993055 XC= -23.843866510197 LO= -592.316291114765 NL= 17.366402902106 EW= 207.271199775593 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 5870) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 19.53 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02500 14.79 36 2 3 11 betar_dot_Psi 0.02400 14.20 10 3 4 8 m_XC_cal_potential 0.02300 13.61 2 4 5 10 modified_gram_schmidt 0.02200 13.02 2 5 6 16 evolve_WFs_in_subspace 0.01600 9.47 2 6 7 22 m_CD_softpart 0.00700 4.14 1 7 8 12 energy_eigen_values 0.00400 2.37 2 8 9 23 m_CD_hardpart 0.00100 0.59 1 9 10 25 m_CD_mix_pulay 0.00100 0.59 1 10 Total cputime of ( 5870 )-th iteration 0.16900 / 1274.929 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5871 151 1 35 ---- TOTAL ENERGY FOR 5871 -TH ITER= -78.605244272779 edel = -0.153313D-07 : SOLVER = SUBMAT + RMM3 KI= 30.030730881437 HA= 282.886094937698 XC= -23.843865314233 LO= -592.315806779292 NL= 17.366402226018 EW= 207.271199775593 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 5871) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 20.62 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03000 18.75 36 2 3 8 m_XC_cal_potential 0.02300 14.37 2 3 4 11 betar_dot_Psi 0.02300 14.37 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.38 2 5 6 10 modified_gram_schmidt 0.01300 8.12 2 6 7 22 m_CD_softpart 0.00700 4.38 1 7 8 12 energy_eigen_values 0.00600 3.75 2 8 9 25 m_CD_mix_pulay 0.00100 0.62 1 9 Total cputime of ( 5871 )-th iteration 0.16000 / 1275.090 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5872 151 1 36 ---- TOTAL ENERGY FOR 5872 -TH ITER= -78.605244309011 edel = -0.362317D-07 : SOLVER = SUBMAT + RMM3 KI= 30.030704774218 HA= 282.883840008129 XC= -23.843855003624 LO= -592.313522676594 NL= 17.366388813267 EW= 207.271199775593 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5873 151 1 37 ---- TOTAL ENERGY FOR 5873 -TH ITER= -78.605244324466 edel = -0.154554D-07 : SOLVER = SUBMAT + RMM3 KI= 30.030685765741 HA= 282.881832439352 XC= -23.843847738576 LO= -592.311494548335 NL= 17.366379981759 EW= 207.271199775593 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5874 151 1 38 ---- TOTAL ENERGY FOR 5874 -TH ITER= -78.605244326384 edel = -0.191767D-08 : SOLVER = SUBMAT + RMM3 KI= 30.030679163133 HA= 282.881199482111 XC= -23.843845135224 LO= -592.310853803118 NL= 17.366376191121 EW= 207.271199775593 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1918D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 5874 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 2 8.410934 5.417863 10.609567 0.000082 0.000000 0.000987 0.000990 !forc 2 12 5.740519 1.805954 35.126613 -0.000082 0.000000 -0.000987 0.000990 !forc 3 11 9.857844 1.805954 33.716028 -0.000028 0.000000 -0.000923 0.000923 !forc 4 1 4.293609 5.417863 12.020152 0.000028 0.000000 0.000923 0.000923 !forc 5 4 10.464386 1.805954 9.114969 0.000024 0.000000 0.000795 0.000795 !forc 6 14 3.687067 5.417863 36.621211 -0.000024 0.000000 -0.000795 0.000795 !forc 7 13 10.345542 5.417863 36.443676 -0.000001 0.000000 -0.000705 0.000705 !forc 8 3 3.805910 1.805954 9.292504 0.000001 0.000000 0.000705 0.000705 !forc 9 5 0.061968 1.805954 6.840661 -0.000045 0.000000 0.000601 0.000603 !forc 10 15 -0.143386 5.417863 38.920028 0.000045 0.000000 -0.000601 0.000603 STRESS TENSOR KI 0.0042313249 0.0000000000 0.0000096824 0.0000000000 0.0042342077 0.0000000000 0.0000096824 0.0000000000 0.0043001680 STRESS TENSOR G1 -0.0004198491 -0.0000000000 -0.0000044690 -0.0000000000 -0.0004181178 0.0000000000 -0.0000044690 0.0000000000 -0.0004301308 STRESS TENSOR G2 0.0002974791 0.0000000000 0.0000029636 0.0000000000 0.0002973607 -0.0000000000 0.0000029636 -0.0000000000 0.0003037064 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014302313 0.0000000000 0.0000000000 0.0000000000 -0.0014302313 0.0000000000 -0.0000000000 0.0000000000 -0.0014302313 STRESS TENSOR XC -0.0015526013 -0.0000000000 -0.0000015054 -0.0000000000 -0.0015509883 0.0000000000 -0.0000015054 0.0000000000 -0.0015566557 STRESS TENSOR LO -0.1214941133 0.0000000000 0.0011051648 0.0000000000 -0.1233868205 0.0000000000 0.0011051648 0.0000000000 0.1170862673 STRESS TENSOR HA 0.0586232080 -0.0000000000 -0.0003724174 -0.0000000000 0.0594152340 -0.0000000000 -0.0003724174 -0.0000000000 -0.0579135468 STRESS TENSOR NL 0.0051778039 -0.0000000000 -0.0000515650 -0.0000000000 0.0051800495 0.0000000000 -0.0000515650 0.0000000000 0.0051455597 STRESS TENSOR EW 0.0550164269 -0.0000000000 -0.0006886386 -0.0000000000 0.0561003054 -0.0000000000 -0.0006886386 -0.0000000000 -0.0670624158 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000020491 0.0000000000 0.0000007208 0.0000000000 -0.0000080123 -0.0000000000 0.0000007208 -0.0000000000 -0.0000006233 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000020491 0.0000000000 0.0000007208 0.0000000000 -0.0000080123 -0.0000000000 0.0000007208 -0.0000000000 -0.0000006233 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.29360869 5.41786345 12.02015205 0.3031720 0.7500000 0.2628366 !ion 2 8.41093366 5.41786345 10.60956722 0.5922794 0.7500000 0.2321661 !ion 3 3.80591025 1.80595448 9.29250402 0.2685653 0.2500000 0.2032112 !ion 4 10.46438569 1.80595448 9.11496910 0.7363684 0.2500000 0.1995821 !ion 5 0.06196810 1.80595448 6.84066061 0.0052090 0.2500000 0.1494905 !ion 6 6.98355464 1.80595448 6.16685622 0.4914362 0.2500000 0.1350264 !ion 7 0.00213369 5.41786345 4.20133159 0.0006751 0.7500000 0.0918113 !ion 8 7.12828840 5.41786345 3.60129462 0.5012845 0.7500000 0.0789669 !ion 9 3.36966646 5.41786345 1.28566663 0.2369139 0.7500000 0.0282223 !ion 10 10.87457091 5.41786345 1.27511822 0.7642080 0.7500000 0.0282742 !ion 11 9.85784361 1.80595448 33.71602839 0.6968280 0.2500000 0.7371634 !ion 12 5.74051865 1.80595448 35.12661322 0.4077206 0.2500000 0.7678339 !ion 13 10.34554205 5.41786345 36.44367641 0.7314347 0.7500000 0.7967888 !ion 14 3.68706661 5.41786345 36.62121133 0.2636316 0.7500000 0.8004179 !ion 15 -0.14338591 5.41786345 38.92002759 -0.0052090 0.7500000 0.8505095 !ion 16 7.16789766 5.41786345 39.56932421 0.5085638 0.7500000 0.8649736 !ion 17 -0.08355150 1.80595448 41.55935662 -0.0006751 0.2500000 0.9081887 !ion 18 7.02316390 1.80595448 42.13488582 0.4987155 0.2500000 0.9210331 !ion 19 10.78178584 1.80595448 44.45051380 0.7630861 0.2500000 0.9717777 !ion 20 3.27688139 1.80595448 44.46106221 0.2357920 0.2500000 0.9717258 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05410595 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.006298 0.017195 0.024288 0.071368 0.082818 0.099292 ik = 2 0.030171 0.043139 0.049682 0.098480 0.099687 0.129805 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07700 3 1 2 15 m_ES_Vnonlocal_W 0.03200 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 36 3 4 11 betar_dot_Psi 0.02500 10 4 5 16 evolve_WFs_in_subspace 0.01500 2 5 6 26 m_Force_term_drv_of_flmt 0.01500 1 6 7 10 modified_gram_schmidt 0.01300 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00500 2 9 10 25 m_CD_mix_pulay 0.00200 1 10 11 28 m_Force_term_Elocal_and_Epc 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303172 0.750000 0.262837 4.2936 5.4179 12.0202 1 1 1 !** 2 0.592279 0.750000 0.232166 8.4109 5.4179 10.6096 1 1 1 !** 3 0.268565 0.250000 0.203211 3.8059 1.8060 9.2925 1 1 1 !** 4 0.736368 0.250000 0.199582 10.4644 1.8060 9.1150 1 1 1 !** 5 0.005209 0.250000 0.149491 0.0620 1.8060 6.8407 1 1 1 !** 6 0.491436 0.250000 0.135026 6.9836 1.8060 6.1669 1 1 1 !** 7 0.000675 0.750000 0.091811 0.0021 5.4179 4.2013 1 1 1 !** 8 0.501285 0.750000 0.078967 7.1283 5.4179 3.6013 1 1 1 !** 9 0.236914 0.750000 0.028222 3.3697 5.4179 1.2857 1 1 1 !** 10 0.764208 0.750000 0.028274 10.8746 5.4179 1.2751 1 1 1 !** 11 0.696828 0.250000 0.737163 9.8578 1.8060 33.7160 1 1 1 !** 12 0.407721 0.250000 0.767834 5.7405 1.8060 35.1266 1 1 1 !** 13 0.731435 0.750000 0.796789 10.3455 5.4179 36.4437 1 1 1 !** 14 0.263632 0.750000 0.800418 3.6871 5.4179 36.6212 1 1 1 !** 15 -0.005209 0.750000 0.850509 -0.1434 5.4179 38.9200 1 1 1 !** 16 0.508564 0.750000 0.864974 7.1679 5.4179 39.5693 1 1 1 !** 17 -0.000675 0.250000 0.908189 -0.0836 1.8060 41.5594 1 1 1 !** 18 0.498715 0.250000 0.921033 7.0232 1.8060 42.1349 1 1 1 !** 19 0.763086 0.250000 0.971778 10.7818 1.8060 44.4505 1 1 1 !** 20 0.235792 0.250000 0.971726 3.2769 1.8060 44.4611 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2328701160 -0.0000000000 -0.0245077697 b_vector -0.0000000000 7.2238179312 -0.0000000000 c_vector -0.0814178100 0.0000000000 45.7606882056 -- stress tensor obtained from iteration_unit_cell 151 -- 0.0000020491 0.0000000000 0.0000007208 0.0000000000 -0.0000080123 -0.0000000000 0.0000007208 -0.0000000000 -0.0000006233 -- current cps and pos -- 4.2936086927 5.4178634484 12.0201520490 0.3031720401 0.7500000000 0.2628365654 8.4109336559 5.4178634484 10.6095672156 0.5922794241 0.7500000000 0.2321661470 3.8059102538 1.8059544828 9.2925040227 0.2685653165 0.2500000000 0.2032112349 10.4643856924 1.8059544828 9.1149691029 0.7363683605 0.2500000000 0.1995821350 0.0619681040 1.8059544828 6.8406606145 0.0052090192 0.2500000000 0.1494905025 6.9835546440 1.8059544828 6.1668562209 0.4914362416 0.2500000000 0.1350263833 0.0021336886 5.4178634484 4.2013315862 0.0006751107 0.7500000000 0.0918112969 7.1282884043 5.4178634484 3.6012946157 0.5012845377 0.7500000000 0.0789669064 3.3696664613 5.4178634484 1.2856666328 0.2369138644 0.7500000000 0.0282223217 10.8745709140 5.4178634484 1.2751182246 0.7642079812 0.7500000000 0.0282742089 9.8578436133 1.8059544828 33.7160283869 0.6968279599 0.2500000000 0.7371634346 5.7405186501 1.8059544828 35.1266132203 0.4077205759 0.2500000000 0.7678338530 10.3455420522 5.4178634484 36.4436764132 0.7314346835 0.7500000000 0.7967887651 3.6870666136 5.4178634484 36.6212113330 0.2636316395 0.7500000000 0.8004178650 -0.1433859140 5.4178634484 38.9200275911 -0.0052090192 0.7500000000 0.8505094975 7.1678976620 5.4178634484 39.5693242149 0.5085637584 0.7500000000 0.8649736167 -0.0835514986 1.8059544828 41.5593566194 -0.0006751107 0.2500000000 0.9081887031 7.0231639017 1.8059544828 42.1348858201 0.4987154623 0.2500000000 0.9210330936 10.7817858447 1.8059544828 44.4505138030 0.7630861356 0.2500000000 0.9717776783 3.2768813920 1.8059544828 44.4610622113 0.2357920188 0.2500000000 0.9717257911 -- max. stress : 0.0000080123 -- -- force acting on the unit cell -- a_vector 0.0000291473 0.0000000000 0.0000102748 b_vector -0.0000000000 -0.0000578791 0.0000000000 c_vector 0.0000328188 -0.0000000000 -0.0000285832 !** WARNING dx dot dg is negative for history 4 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0000015132 -0.0000000000 -0.0000104608 b_vector -0.0000000000 -0.0003299150 -0.0000000000 c_vector -0.0000361007 0.0000000000 -0.0031418266 max: 0.0031418266 -- new lattice -- a_vector 14.2328716292 -0.0000000000 -0.0245182305 b_vector -0.0000000000 7.2234880162 -0.0000000000 c_vector -0.0814539107 0.0000000000 45.7575463789 -- new cps and pos -- 4.2935996628 5.4176160121 12.0193230906 0.3031720401 0.7500000000 0.2628365654 8.4109261707 5.4176160121 10.6088315941 0.5922794241 0.7500000000 0.2321661470 3.8059033241 1.8058720040 9.2918627588 0.2685653165 0.2500000000 0.2032112349 10.4643796016 1.8058720040 9.1143343474 0.7363683605 0.2500000000 0.1995821350 0.0619627152 1.8058720040 6.8401908867 0.0052090192 0.2500000000 0.1494905025 6.9835505131 1.8058720040 6.1664268506 0.4914362416 0.2500000000 0.1350263833 0.0021303751 5.4176160121 4.2010431239 0.0006751107 0.7500000000 0.0918112969 7.1282863120 5.4176160121 3.6010412716 0.5012845377 0.7500000000 0.0789669064 3.3696658009 5.4176160121 1.2855754849 0.2369138644 0.7500000000 0.0282223217 10.8745710497 5.4176160121 1.2750213977 0.7642079812 0.7500000000 0.0282742089 9.8578180556 1.8058720040 33.7137050578 0.6968279599 0.2500000000 0.7371634346 5.7404915477 1.8058720040 35.1241965543 0.4077205759 0.2500000000 0.7678338530 10.3455143943 5.4176160121 36.4411653896 0.7314346835 0.7500000000 0.7967887651 3.6870381168 5.4176160121 36.6186938010 0.2636316395 0.7500000000 0.8004178650 -0.1434166259 5.4176160121 38.9173554922 -0.0052090192 0.7500000000 0.8505094975 7.1678672053 5.4176160121 39.5666012978 0.5085637584 0.7500000000 0.8649736167 -0.0835842859 1.8058720040 41.5565032550 -0.0006751107 0.2500000000 0.9081887031 7.0231314064 1.8058720040 42.1319868768 0.4987154623 0.2500000000 0.9210330936 10.7817519175 1.8058720040 44.4474526635 0.7630861356 0.2500000000 0.9717776783 3.2768466687 1.8058720040 44.4580067507 0.2357920188 0.2500000000 0.9717257911 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4415 0.0000 0.0002 14.2329 -0.0000 -0.0815 0.0000 0.8698 0.0000 -0.0000 7.2235 0.0000 0.0008 -0.0000 0.1373 -0.0245 -0.0000 45.7575 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.23289 a2= 7.22349 a3= 45.75762 a.u. a = 90.00000 b = 90.20069 g = 90.00000 deg. axis angle 19.15807 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4415 0.0000 0.0002 14.2329 -0.0000 -0.0815 0.0000 0.8698 0.0000 -0.0000 7.2235 0.0000 0.0008 -0.0000 0.1373 -0.0245 -0.0000 45.7575 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.293599663 5.417616012 12.019323091 0.000000000 2 8.410926171 5.417616012 10.608831594 0.000000000 3 3.805903324 1.805872004 9.291862759 0.000000000 4 10.464379602 1.805872004 9.114334347 0.000000000 5 0.061962715 1.805872004 6.840190887 0.000000000 6 6.983550513 1.805872004 6.166426851 0.000000000 7 0.002130375 5.417616012 4.201043124 0.000000000 8 7.128286312 5.417616012 3.601041272 0.000000000 9 3.369665801 5.417616012 1.285575485 0.000000000 10 10.874571050 5.417616012 1.275021398 0.000000000 11 9.857818056 1.805872004 33.713705058 0.000000000 12 5.740491548 1.805872004 35.124196554 0.000000000 13 10.345514394 5.417616012 36.441165390 0.000000000 14 3.687038117 5.417616012 36.618693801 0.000000000 15 -0.143416626 5.417616012 38.917355492 0.000000000 16 7.167867205 5.417616012 39.566601298 0.000000000 17 -0.083584286 1.805872004 41.556503255 0.000000000 18 7.023131406 1.805872004 42.131986877 0.000000000 19 10.781751917 1.805872004 44.447452664 0.000000000 20 3.276846669 1.805872004 44.458006751 0.000000000 === Symmetrized internal coordinates === 1 0.303172040 0.750000000 0.262836565 2 0.592279424 0.750000000 0.232166147 3 0.268565317 0.250000000 0.203211235 4 0.736368361 0.250000000 0.199582135 5 0.005209019 0.250000000 0.149490503 6 0.491436242 0.250000000 0.135026383 7 0.000675111 0.750000000 0.091811297 8 0.501284538 0.750000000 0.078966906 9 0.236913864 0.750000000 0.028222322 10 0.764207981 0.750000000 0.028274209 11 0.696827960 0.250000000 0.737163435 12 0.407720576 0.250000000 0.767833853 13 0.731434683 0.750000000 0.796788765 14 0.263631639 0.750000000 0.800417865 15 -0.005209019 0.750000000 0.850509497 16 0.508563758 0.750000000 0.864973617 17 -0.000675111 0.250000000 0.908188703 18 0.498715462 0.250000000 0.921033094 19 0.763086136 0.250000000 0.971777678 20 0.235792019 0.250000000 0.971725791 === Lattice parameters === a ,b ,c = 14.23289275 7.22348802 45.75761888 Bohr alpha,beta,gamma = 90.00000000 90.20069361 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 3.6117 0.0000 1.0000 0.0000 0.5000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 3.6117 -0.0000 -1.0000 -0.0000 0.5000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 59 KNXP,KNYP,KNZP = 19 10 59 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 59 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5097 40635 40635 !pwBS kgp_reduced = 40635 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40635 !kgp = 40635 !kgp_reduced = 40635 !|| ista_kngp, iend_kngp = 1, 2032, mp_kngp = 2032, kngp = 40635 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 791 n_rGpv = 19 10 59 mmdim = 38 20 118 !pwBS: g_list size = 38 20 118 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 159391104 159388992 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 82114944 82115072 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3262 0.0685 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1087 0.0685 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5116 5116 6325 !# JJT(=sum(iba)) = 10176 MEAN GRV = 3.99995755 !# pwbs kg_gamma = 0 ! iba( 1) = 5060, nbase( 5060, 1) = 6325 ! iba( 2) = 5116, nbase( 5116, 2) = 5737 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2032, mp_kgpm = 2032, kgpm = 40635 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5060 <> !|| ik = 2 iba( 2) = 5116 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002029592701 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2029592701D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40635 newldg = 13523 Ewald sum = 0.207261557892D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.86600 1 1 2 8 m_XC_cal_potential 0.08900 4 2 3 13 m_ES_WF_in_Rspace(1) 0.03200 42 3 4 15 m_ES_Vnonlocal_W 0.03200 8 4 5 11 betar_dot_Psi 0.03100 12 5 6 2 m_PP_vanderbilt_type 0.01900 2 6 7 10 modified_gram_schmidt 0.01500 4 7 8 16 evolve_WFs_in_subspace 0.01500 2 8 9 26 m_Force_term_drv_of_flmt 0.01500 1 9 10 4 m_PP_local_part 0.01300 1 10 11 12 energy_eigen_values 0.01100 4 11 12 22 m_CD_softpart 0.00700 1 12 13 25 m_CD_mix_pulay 0.00200 1 13 14 28 m_Force_term_Elocal_and_Epc 0.00100 1 14 15 30 m_CD_wd_chgq 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 5875 152 1 1 ---- TOTAL ENERGY FOR 5875 -TH ITER= -48.108977106984 edel = 0.304963D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.464910522629 HA= 212.425423155674 XC= -21.910642078921 LO= -514.788843308189 NL= 17.438635769043 EW= 207.261557891857 PC= 0.000000000000 EN= -0.000019059076 PHYSICALLY CORRECT ENERGY = -48.108967577446 ### Warning(4202): Number of <> = 1148, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 5875) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06300 24.42 6 1 2 17 decide_correction_vector 0.05400 20.93 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04000 15.50 54 3 4 20 prepare_Hloc_phi 0.03900 15.12 6 4 5 15 m_ES_Vnonlocal_W 0.03800 14.73 8 5 6 8 m_XC_cal_potential 0.02300 8.91 2 6 7 11 betar_dot_Psi 0.02100 8.14 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.81 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.26 6 9 10 22 m_CD_softpart 0.00700 2.71 1 10 Total cputime of ( 5875 )-th iteration 0.25800 / 1276.907 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5876 152 1 2 ---- TOTAL ENERGY FOR 5876 -TH ITER= -75.947702669310 edel = -0.278387D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.814546625663 HA= 301.774141833368 XC= -24.258664902905 LO= -614.234615905161 NL= 20.695331787868 EW= 207.261557891857 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 148, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5877 152 1 3 ---- TOTAL ENERGY FOR 5877 -TH ITER= -77.688910103430 edel = -0.174121D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.677060292327 HA= 300.978602427056 XC= -24.382055804986 LO= -612.878119813610 NL= 19.654044903925 EW= 207.261557891857 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5878 152 1 4 ---- TOTAL ENERGY FOR 5878 -TH ITER= -78.162042925588 edel = -0.473133D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.213552817317 HA= 297.676090060364 XC= -24.272342180126 LO= -608.955379030341 NL= 18.914477515341 EW= 207.261557891857 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5879 152 1 5 ---- TOTAL ENERGY FOR 5879 -TH ITER= -78.433977098835 edel = -0.271934D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.333280921314 HA= 293.014462307627 XC= -23.960139503749 LO= -602.746197387379 NL= 17.663058671494 EW= 207.261557891857 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5880 152 1 6 ---- TOTAL ENERGY FOR 5880 -TH ITER= -78.470489188731 edel = -0.365121D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.326010316531 HA= 292.173604988411 XC= -23.956279776759 LO= -601.887854870587 NL= 17.612472261815 EW= 207.261557891857 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5881 152 1 7 ---- TOTAL ENERGY FOR 5881 -TH ITER= -78.509580265712 edel = -0.390911D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.298919411607 HA= 290.732771341671 XC= -23.945719905583 LO= -600.332994510055 NL= 17.475885504791 EW= 207.261557891857 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5882 152 1 8 ---- TOTAL ENERGY FOR 5882 -TH ITER= -78.522924009257 edel = -0.133437D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.274402152546 HA= 290.194936890334 XC= -23.936522998778 LO= -599.768264669890 NL= 17.450966724674 EW= 207.261557891857 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5883 152 1 9 ---- TOTAL ENERGY FOR 5883 -TH ITER= -78.560557964560 edel = -0.376340D-01 : SOLVER = SUBMAT + RMM3 KI= 30.213426692762 HA= 288.260323651356 XC= -23.914335554014 LO= -597.839249071233 NL= 17.457718424712 EW= 207.261557891857 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 583, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 5883) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03200 20.13 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02800 17.61 36 2 3 8 m_XC_cal_potential 0.02400 15.09 2 3 4 11 betar_dot_Psi 0.02300 14.47 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.43 2 5 6 10 modified_gram_schmidt 0.01300 8.18 2 6 7 22 m_CD_softpart 0.00700 4.40 1 7 8 12 energy_eigen_values 0.00600 3.77 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 5883 )-th iteration 0.15900 / 1278.881 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5884 152 1 10 ---- TOTAL ENERGY FOR 5884 -TH ITER= -78.578508361369 edel = -0.179504D-01 : SOLVER = SUBMAT + RMM3 KI= 30.155329230579 HA= 286.634596052271 XC= -23.893032431989 LO= -596.168445471264 NL= 17.431486367177 EW= 207.261557891857 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 959, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5885 152 1 11 ---- TOTAL ENERGY FOR 5885 -TH ITER= -78.594102408940 edel = -0.155940D-01 : SOLVER = SUBMAT + RMM3 KI= 30.112642864437 HA= 285.472497693491 XC= -23.876663271184 LO= -594.963419794422 NL= 17.399282206882 EW= 207.261557891857 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3179, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5886 152 1 12 ---- TOTAL ENERGY FOR 5886 -TH ITER= -78.601131397413 edel = -0.702899D-02 : SOLVER = SUBMAT + RMM3 KI= 30.091359118522 HA= 284.089508185725 XC= -23.868348303661 LO= -593.564855759246 NL= 17.389647469390 EW= 207.261557891857 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3226, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5887 152 1 13 ---- TOTAL ENERGY FOR 5887 -TH ITER= -78.602970785381 edel = -0.183939D-02 : SOLVER = SUBMAT + RMM3 KI= 30.081677199965 HA= 283.851304251481 XC= -23.863530511225 LO= -593.327385734213 NL= 17.393406116755 EW= 207.261557891857 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3798, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5888 152 1 14 ---- TOTAL ENERGY FOR 5888 -TH ITER= -78.603736224423 edel = -0.765439D-03 : SOLVER = SUBMAT + RMM3 KI= 30.075986291217 HA= 283.552335597146 XC= -23.860260178955 LO= -593.024768256938 NL= 17.391412431249 EW= 207.261557891857 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2521, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5889 152 1 15 ---- TOTAL ENERGY FOR 5889 -TH ITER= -78.604329086901 edel = -0.592862D-03 : SOLVER = SUBMAT + RMM3 KI= 30.062398828377 HA= 283.268413812343 XC= -23.855250581465 LO= -592.726704939481 NL= 17.385255901468 EW= 207.261557891857 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2468, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5890 152 1 16 ---- TOTAL ENERGY FOR 5890 -TH ITER= -78.604810666571 edel = -0.481580D-03 : SOLVER = SUBMAT + RMM3 KI= 30.045778296679 HA= 283.141556612903 XC= -23.849104204700 LO= -592.578189735694 NL= 17.373590472384 EW= 207.261557891857 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 365, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 5890) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03400 20.00 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02700 15.88 36 2 3 8 m_XC_cal_potential 0.02400 14.12 2 3 4 16 evolve_WFs_in_subspace 0.02300 13.53 2 4 5 11 betar_dot_Psi 0.02200 12.94 10 5 6 10 modified_gram_schmidt 0.01500 8.82 2 6 7 22 m_CD_softpart 0.00700 4.12 1 7 8 12 energy_eigen_values 0.00500 2.94 2 8 9 25 m_CD_mix_pulay 0.00100 0.59 1 9 Total cputime of ( 5890 )-th iteration 0.17000 / 1280.012 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5891 152 1 17 ---- TOTAL ENERGY FOR 5891 -TH ITER= -78.605115610827 edel = -0.304944D-03 : SOLVER = SUBMAT + RMM3 KI= 30.037813102052 HA= 283.047767332037 XC= -23.846857865398 LO= -592.475658475810 NL= 17.370262404436 EW= 207.261557891857 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 5891) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 20.50 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02800 17.39 36 2 3 8 m_XC_cal_potential 0.02300 14.29 2 3 4 11 betar_dot_Psi 0.02200 13.66 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.32 2 5 6 10 modified_gram_schmidt 0.01300 8.07 2 6 7 22 m_CD_softpart 0.00700 4.35 1 7 8 12 energy_eigen_values 0.00600 3.73 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 10 25 m_CD_mix_pulay 0.00100 0.62 1 10 Total cputime of ( 5891 )-th iteration 0.16100 / 1280.173 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5892 152 1 18 ---- TOTAL ENERGY FOR 5892 -TH ITER= -78.605160775695 edel = -0.451649D-04 : SOLVER = SUBMAT + RMM3 KI= 30.031559198934 HA= 282.936988816485 XC= -23.844513247198 LO= -592.356815537374 NL= 17.366062101601 EW= 207.261557891857 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5893 152 1 19 ---- TOTAL ENERGY FOR 5893 -TH ITER= -78.605202976889 edel = -0.422012D-04 : SOLVER = SUBMAT + RMM3 KI= 30.032953627589 HA= 282.920387642665 XC= -23.844933132665 LO= -592.342804770823 NL= 17.367635764488 EW= 207.261557891857 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5894 152 1 20 ---- TOTAL ENERGY FOR 5894 -TH ITER= -78.605219045878 edel = -0.160690D-04 : SOLVER = SUBMAT + RMM3 KI= 30.031910799887 HA= 282.854672492298 XC= -23.844399624162 LO= -592.275771351661 NL= 17.366810745904 EW= 207.261557891857 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5895 152 1 21 ---- TOTAL ENERGY FOR 5895 -TH ITER= -78.605222698973 edel = -0.365310D-05 : SOLVER = SUBMAT + RMM3 KI= 30.031913984308 HA= 282.858541209705 XC= -23.844420949547 LO= -592.279681825095 NL= 17.366866989799 EW= 207.261557891857 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5896 152 1 22 ---- TOTAL ENERGY FOR 5896 -TH ITER= -78.605225006276 edel = -0.230730D-05 : SOLVER = SUBMAT + RMM3 KI= 30.032317193790 HA= 282.869491770185 XC= -23.844527994050 LO= -592.291191154956 NL= 17.367127286899 EW= 207.261557891857 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5897 152 1 23 ---- TOTAL ENERGY FOR 5897 -TH ITER= -78.605225346606 edel = -0.340330D-06 : SOLVER = SUBMAT + RMM3 KI= 30.032045748055 HA= 282.862608462993 XC= -23.844427399239 LO= -592.283922256201 NL= 17.366912205929 EW= 207.261557891857 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5898 152 1 24 ---- TOTAL ENERGY FOR 5898 -TH ITER= -78.605225907507 edel = -0.560901D-06 : SOLVER = SUBMAT + RMM3 KI= 30.031968031818 HA= 282.864562024176 XC= -23.844401486292 LO= -592.285703091758 NL= 17.366790722692 EW= 207.261557891857 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5899 152 1 25 ---- TOTAL ENERGY FOR 5899 -TH ITER= -78.605226198094 edel = -0.290587D-06 : SOLVER = SUBMAT + RMM3 KI= 30.032024995737 HA= 282.868653891757 XC= -23.844415766560 LO= -592.289894381726 NL= 17.366847170842 EW= 207.261557891857 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5900 152 1 26 ---- TOTAL ENERGY FOR 5900 -TH ITER= -78.605226364439 edel = -0.166345D-06 : SOLVER = SUBMAT + RMM3 KI= 30.032071723102 HA= 282.874480212916 XC= -23.844431734880 LO= -592.295786348822 NL= 17.366881891389 EW= 207.261557891857 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5901 152 1 27 ---- TOTAL ENERGY FOR 5901 -TH ITER= -78.605226381956 edel = -0.175174D-07 : SOLVER = SUBMAT + RMM3 KI= 30.032031167075 HA= 282.876219515954 XC= -23.844414809953 LO= -592.297480988726 NL= 17.366860841838 EW= 207.261557891857 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5902 152 1 28 ---- TOTAL ENERGY FOR 5902 -TH ITER= -78.605226432558 edel = -0.506021D-07 : SOLVER = SUBMAT + RMM3 KI= 30.032026099384 HA= 282.874613289188 XC= -23.844411975104 LO= -592.295868735364 NL= 17.366856997481 EW= 207.261557891857 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5903 152 1 29 ---- TOTAL ENERGY FOR 5903 -TH ITER= -78.605226451686 edel = -0.191276D-07 : SOLVER = SUBMAT + RMM3 KI= 30.032013397752 HA= 282.873442560215 XC= -23.844405804226 LO= -592.294683221001 NL= 17.366848723718 EW= 207.261557891857 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5904 152 1 30 ---- TOTAL ENERGY FOR 5904 -TH ITER= -78.605226473260 edel = -0.215745D-07 : SOLVER = SUBMAT + RMM3 KI= 30.032014715938 HA= 282.872840294135 XC= -23.844406259678 LO= -592.294081800127 NL= 17.366848684615 EW= 207.261557891857 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5905 152 1 31 ---- TOTAL ENERGY FOR 5905 -TH ITER= -78.605226467889 edel = 0.537156D-08 : SOLVER = SUBMAT + RMM3 KI= 30.032006186926 HA= 282.872397605486 XC= -23.844402299849 LO= -592.293628700057 NL= 17.366842847750 EW= 207.261557891857 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5906 152 1 32 ---- TOTAL ENERGY FOR 5906 -TH ITER= -78.605226474448 edel = -0.655965D-08 : SOLVER = SUBMAT + RMM3 KI= 30.032002834879 HA= 282.872319928482 XC= -23.844401076054 LO= -592.293545697063 NL= 17.366839643449 EW= 207.261557891857 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5907 152 1 33 ---- TOTAL ENERGY FOR 5907 -TH ITER= -78.605226476176 edel = -0.172767D-08 : SOLVER = SUBMAT + RMM3 KI= 30.032001859000 HA= 282.872562249800 XC= -23.844400561282 LO= -592.293786515428 NL= 17.366838599877 EW= 207.261557891857 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1728D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 5907 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 2 8.410926 5.417616 10.608832 0.000076 0.000000 0.001003 0.001006 !forc 2 12 5.740492 1.805872 35.124197 -0.000076 0.000000 -0.001003 0.001006 !forc 3 11 9.857818 1.805872 33.713705 -0.000029 0.000000 -0.000945 0.000946 !forc 4 1 4.293600 5.417616 12.019323 0.000029 0.000000 0.000945 0.000946 !forc 5 4 10.464380 1.805872 9.114334 0.000037 0.000000 0.000805 0.000806 !forc 6 14 3.687038 5.417616 36.618694 -0.000037 0.000000 -0.000805 0.000806 !forc 7 13 10.345514 5.417616 36.441165 0.000005 0.000000 -0.000708 0.000708 !forc 8 3 3.805903 1.805872 9.291863 -0.000005 0.000000 0.000708 0.000708 !forc 9 5 0.061963 1.805872 6.840191 -0.000045 0.000000 0.000614 0.000615 !forc 10 15 -0.143417 5.417616 38.917355 0.000045 0.000000 -0.000614 0.000615 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 40635 newldg = 13523 Ewald sum = 0.207051060731D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 5907) >> no id subroutine name time(sec) r(%) count no(2) 1 8 m_XC_cal_potential 0.03600 17.48 3 1 2 15 m_ES_Vnonlocal_W 0.03300 16.02 8 2 3 13 m_ES_WF_in_Rspace(1) 0.03000 14.56 42 3 4 11 betar_dot_Psi 0.02900 14.08 12 4 5 10 modified_gram_schmidt 0.01600 7.77 4 5 6 16 evolve_WFs_in_subspace 0.01500 7.28 2 6 7 26 m_Force_term_drv_of_flmt 0.01500 7.28 1 7 8 12 energy_eigen_values 0.01000 4.85 4 8 9 22 m_CD_softpart 0.00700 3.40 1 9 10 25 m_CD_mix_pulay 0.00100 0.49 1 10 Total cputime of ( 5907 )-th iteration 0.20600 / 1282.796 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5908 152 2 1 ---- TOTAL ENERGY FOR 5908 -TH ITER= -78.605253263123 edel = -0.267869D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.028522635154 HA= 282.663163686367 XC= -23.842957486979 LO= -591.870747254521 NL= 17.365704426327 EW= 207.051060730528 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 5908) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06400 24.62 6 1 2 17 decide_correction_vector 0.05700 21.92 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.15 54 3 4 20 prepare_Hloc_phi 0.03700 14.23 6 4 5 15 m_ES_Vnonlocal_W 0.03400 13.08 8 5 6 11 betar_dot_Psi 0.02400 9.23 10 6 7 8 m_XC_cal_potential 0.02300 8.85 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.77 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.62 6 9 10 22 m_CD_softpart 0.00800 3.08 1 10 Total cputime of ( 5908 )-th iteration 0.26000 / 1283.056 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5909 152 2 2 ---- TOTAL ENERGY FOR 5909 -TH ITER= -78.605253325179 edel = -0.620561D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.028414183128 HA= 282.654416706848 XC= -23.842921603326 LO= -591.862057734775 NL= 17.365834392418 EW= 207.051060730528 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5910 152 2 3 ---- TOTAL ENERGY FOR 5910 -TH ITER= -78.605253432885 edel = -0.107706D-06 : SOLVER = SUBMAT + RMM3 KI= 30.028473304742 HA= 282.656813776617 XC= -23.842947523286 LO= -591.864536218960 NL= 17.365882497474 EW= 207.051060730528 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 5910) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03200 20.00 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03000 18.75 36 2 3 8 m_XC_cal_potential 0.02400 15.00 2 3 4 11 betar_dot_Psi 0.02400 15.00 10 4 5 16 evolve_WFs_in_subspace 0.01600 10.00 2 5 6 10 modified_gram_schmidt 0.01300 8.12 2 6 7 22 m_CD_softpart 0.00700 4.38 1 7 8 12 energy_eigen_values 0.00500 3.12 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 5910 )-th iteration 0.16000 / 1283.475 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5911 152 2 4 ---- TOTAL ENERGY FOR 5911 -TH ITER= -78.605253512339 edel = -0.794540D-07 : SOLVER = SUBMAT + RMM3 KI= 30.028523438928 HA= 282.659552692111 XC= -23.842965166976 LO= -591.867331296156 NL= 17.365906089226 EW= 207.051060730528 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5912 152 2 5 ---- TOTAL ENERGY FOR 5912 -TH ITER= -78.605253562077 edel = -0.497375D-07 : SOLVER = SUBMAT + RMM3 KI= 30.028605252401 HA= 282.664830851601 XC= -23.842996022674 LO= -591.872715563700 NL= 17.365961189767 EW= 207.051060730528 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5913 152 2 6 ---- TOTAL ENERGY FOR 5913 -TH ITER= -78.605253564399 edel = -0.232244D-08 : SOLVER = SUBMAT + RMM3 KI= 30.028602039417 HA= 282.664746073774 XC= -23.842993677849 LO= -591.872630334356 NL= 17.365961604086 EW= 207.051060730528 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5914 152 2 7 ---- TOTAL ENERGY FOR 5914 -TH ITER= -78.605253564638 edel = -0.239083D-09 : SOLVER = SUBMAT + RMM3 KI= 30.028605117742 HA= 282.664865460372 XC= -23.842994319133 LO= -591.872758148783 NL= 17.365967594635 EW= 207.051060730528 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.2391D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.952121852341D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 5914 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 2 8.411192 5.417616 10.612344 0.000077 0.000000 0.000949 0.000952 !forc 2 12 5.740226 1.805872 35.120685 -0.000077 0.000000 -0.000949 0.000952 !forc 3 11 9.857717 1.805872 33.710396 -0.000013 0.000000 -0.000892 0.000892 !forc 4 1 4.293701 5.417616 12.022632 0.000013 0.000000 0.000892 0.000892 !forc 5 4 10.464509 1.805872 9.117151 -0.000008 0.000000 0.000765 0.000765 !forc 6 14 3.686908 5.417616 36.615877 0.000008 0.000000 -0.000765 0.000765 !forc 7 13 10.345532 5.417616 36.438687 -0.000027 0.000000 -0.000707 0.000708 !forc 8 3 3.805885 1.805872 9.294341 0.000027 0.000000 0.000707 0.000708 !forc 9 5 0.061804 1.805872 6.842338 -0.000032 0.000000 0.000571 0.000572 !forc 10 15 -0.143257 5.417616 38.915208 0.000032 0.000000 -0.000571 0.000572 STRESS TENSOR KI 0.0042315963 -0.0000000000 0.0000096444 -0.0000000000 0.0042346508 0.0000000000 0.0000096444 0.0000000000 0.0043000300 STRESS TENSOR G1 -0.0004199134 0.0000000000 -0.0000044722 0.0000000000 -0.0004181896 -0.0000000000 -0.0000044722 -0.0000000000 -0.0004301736 STRESS TENSOR G2 0.0002975235 -0.0000000000 0.0000029658 -0.0000000000 0.0002974103 0.0000000000 0.0000029658 0.0000000000 0.0003037359 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014303346 0.0000000000 -0.0000000000 0.0000000000 -0.0014303346 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014303346 STRESS TENSOR XC -0.0015527244 0.0000000000 -0.0000015064 0.0000000000 -0.0015511139 -0.0000000000 -0.0000015064 -0.0000000000 -0.0015567724 STRESS TENSOR LO -0.1214144828 0.0000000000 0.0011053687 0.0000000000 -0.1233064970 -0.0000000000 0.0011053687 -0.0000000000 0.1170049283 STRESS TENSOR HA 0.0585839835 -0.0000000000 -0.0003723876 -0.0000000000 0.0593758842 0.0000000000 -0.0003723876 0.0000000000 -0.0578740296 STRESS TENSOR NL 0.0051781547 -0.0000000000 -0.0000516196 -0.0000000000 0.0051803949 0.0000000000 -0.0000516196 0.0000000000 0.0051460347 STRESS TENSOR EW 0.0549753526 -0.0000000000 -0.0006888408 -0.0000000000 0.0560585774 0.0000000000 -0.0006888408 0.0000000000 -0.0670213756 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000018799 0.0000000000 0.0000006588 0.0000000000 -0.0000081037 -0.0000000000 0.0000006588 -0.0000000000 -0.0000011845 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000018799 0.0000000000 0.0000006588 0.0000000000 -0.0000081037 -0.0000000000 0.0000006588 -0.0000000000 -0.0000011845 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.29370096 5.41761601 12.02263179 0.3031796 0.7500000 0.2629089 !ion 2 8.41119220 5.41761601 10.61234365 0.5922986 0.7500000 0.2322429 !ion 3 3.80588531 1.80587200 9.29434093 0.2685644 0.2500000 0.2032654 !ion 4 10.46450924 1.80587200 9.11715113 0.7363778 0.2500000 0.1996437 !ion 5 0.06180351 1.80587200 6.84233834 0.0051981 0.2500000 0.1495374 !ion 6 6.98355423 1.80587200 6.16828148 0.4914367 0.2500000 0.1350669 !ion 7 0.00201742 5.41761601 4.20225485 0.0006673 0.7500000 0.0918378 !ion 8 7.12829778 5.41761601 3.60196771 0.5012855 0.7500000 0.0789872 !ion 9 3.36953519 5.41761601 1.28610222 0.2369048 0.7500000 0.0282338 !ion 10 10.87455458 5.41761601 1.27543213 0.7642069 0.7500000 0.0282832 !ion 11 9.85771676 1.80587200 33.71039635 0.6968204 0.2500000 0.7370911 !ion 12 5.74022552 1.80587200 35.12068450 0.4077014 0.2500000 0.7677571 !ion 13 10.34553241 5.41761601 36.43868722 0.7314356 0.7500000 0.7967346 !ion 14 3.68690848 5.41761601 36.61587702 0.2636222 0.7500000 0.8003563 !ion 15 -0.14325742 5.41761601 38.91520804 -0.0051981 0.7500000 0.8504626 !ion 16 7.16786349 5.41761601 39.56474667 0.5085633 0.7500000 0.8649331 !ion 17 -0.08347133 1.80587200 41.55529153 -0.0006673 0.2500000 0.9081622 !ion 18 7.02311994 1.80587200 42.13106044 0.4987145 0.2500000 0.9210128 !ion 19 10.78188253 1.80587200 44.44692593 0.7630952 0.2500000 0.9717662 !ion 20 3.27686314 1.80587200 44.45759602 0.2357931 0.2500000 0.9717168 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05442319 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.006337 0.017220 0.024305 0.071390 0.082827 0.099307 ik = 2 0.030191 0.043152 0.049699 0.098513 0.099727 0.129836 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.03400 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02500 36 3 4 11 betar_dot_Psi 0.02300 10 4 5 16 evolve_WFs_in_subspace 0.01500 2 5 6 26 m_Force_term_drv_of_flmt 0.01500 1 6 7 10 modified_gram_schmidt 0.01400 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00400 2 9 10 23 m_CD_hardpart 0.00100 1 10 11 28 m_Force_term_Elocal_and_Epc 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303180 0.750000 0.262909 4.2937 5.4176 12.0226 1 1 1 !** 2 0.592299 0.750000 0.232243 8.4112 5.4176 10.6123 1 1 1 !** 3 0.268564 0.250000 0.203265 3.8059 1.8059 9.2943 1 1 1 !** 4 0.736378 0.250000 0.199644 10.4645 1.8059 9.1172 1 1 1 !** 5 0.005198 0.250000 0.149537 0.0618 1.8059 6.8423 1 1 1 !** 6 0.491437 0.250000 0.135067 6.9836 1.8059 6.1683 1 1 1 !** 7 0.000667 0.750000 0.091838 0.0020 5.4176 4.2023 1 1 1 !** 8 0.501285 0.750000 0.078987 7.1283 5.4176 3.6020 1 1 1 !** 9 0.236905 0.750000 0.028234 3.3695 5.4176 1.2861 1 1 1 !** 10 0.764207 0.750000 0.028283 10.8746 5.4176 1.2754 1 1 1 !** 11 0.696820 0.250000 0.737091 9.8577 1.8059 33.7104 1 1 1 !** 12 0.407701 0.250000 0.767757 5.7402 1.8059 35.1207 1 1 1 !** 13 0.731436 0.750000 0.796735 10.3455 5.4176 36.4387 1 1 1 !** 14 0.263622 0.750000 0.800356 3.6869 5.4176 36.6159 1 1 1 !** 15 -0.005198 0.750000 0.850463 -0.1433 5.4176 38.9152 1 1 1 !** 16 0.508563 0.750000 0.864933 7.1679 5.4176 39.5647 1 1 1 !** 17 -0.000667 0.250000 0.908162 -0.0835 1.8059 41.5553 1 1 1 !** 18 0.498715 0.250000 0.921013 7.0231 1.8059 42.1311 1 1 1 !** 19 0.763095 0.250000 0.971766 10.7819 1.8059 44.4469 1 1 1 !** 20 0.235793 0.250000 0.971717 3.2769 1.8059 44.4576 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2328716292 -0.0000000000 -0.0245182305 b_vector -0.0000000000 7.2234880162 -0.0000000000 c_vector -0.0814539107 0.0000000000 45.7575463789 -- stress tensor obtained from iteration_unit_cell 152 -- 0.0000018799 0.0000000000 0.0000006588 0.0000000000 -0.0000081037 -0.0000000000 0.0000006588 -0.0000000000 -0.0000011845 -- current cps and pos -- 4.2937009603 5.4176160121 12.0226317939 0.3031795711 0.7500000000 0.2629088789 8.4111921997 5.4176160121 10.6123436480 0.5922985545 0.7500000000 0.2322429108 3.8058853054 1.8058720040 9.2943409318 0.2685643605 0.2500000000 0.2032653932 10.4645092383 1.8058720040 9.1171511262 0.7363778211 0.2500000000 0.1996436988 0.0618035113 1.8058720040 6.8423383405 0.0051981021 0.2500000000 0.1495374278 6.9835542285 1.8058720040 6.1682814779 0.4914367346 0.2500000000 0.1350669152 0.0020174163 5.4176160121 4.2022548455 0.0006673258 0.7500000000 0.0918377741 7.1282977808 5.4176160121 3.6019677121 0.5012854594 0.7500000000 0.0789871536 3.3695351925 5.4176160121 1.2861022226 0.2369047537 0.7500000000 0.0282338283 10.8745545764 5.4176160121 1.2754321309 0.7642068752 0.7500000000 0.0282831846 9.8577167581 1.8058720040 33.7103963545 0.6968204289 0.2500000000 0.7370911211 5.7402255187 1.8058720040 35.1206845004 0.4077014455 0.2500000000 0.7677570892 10.3455324130 5.4176160121 36.4386872166 0.7314356395 0.7500000000 0.7967346068 3.6869084801 5.4176160121 36.6158770222 0.2636221789 0.7500000000 0.8003563012 -0.1432574221 5.4176160121 38.9152080384 -0.0051981021 0.7500000000 0.8504625722 7.1678634899 5.4176160121 39.5647466705 0.5085632654 0.7500000000 0.8649330848 -0.0834713271 1.8058720040 41.5552915334 -0.0006673258 0.2500000000 0.9081622259 7.0231199376 1.8058720040 42.1310604363 0.4987145406 0.2500000000 0.9210128464 10.7818825259 1.8058720040 44.4469259258 0.7630952463 0.2500000000 0.9717661717 3.2768631420 1.8058720040 44.4575960175 0.2357931248 0.2500000000 0.9717168154 -- max. stress : 0.0000081037 -- -- force acting on the unit cell -- a_vector 0.0000267409 0.0000000000 0.0000094053 b_vector -0.0000000000 -0.0000585370 0.0000000000 c_vector 0.0000299909 -0.0000000000 -0.0000542553 !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0000404321 -0.0000000000 -0.0000352815 b_vector -0.0000000000 -0.0005150380 -0.0000000000 c_vector -0.0001176565 -0.0000000000 -0.0057086950 max: 0.0057086950 -- new lattice -- a_vector 14.2328311971 -0.0000000000 -0.0245535120 b_vector -0.0000000000 7.2229729781 -0.0000000000 c_vector -0.0815715672 0.0000000000 45.7518376839 -- new cps and pos -- 4.2936577692 5.4172297336 12.0211202307 0.3031795711 0.7500000000 0.2629088789 8.4111409270 5.4172297336 10.6109969468 0.5922985545 0.7500000000 0.2322429108 3.8058505313 1.8057432445 9.2931710763 0.2685643605 0.2500000000 0.2032653932 10.4644559757 1.8057432445 9.1159854407 0.7363778211 0.2500000000 0.1996436988 0.0617857071 1.8057432445 6.8414844935 0.0051981021 0.2500000000 0.1495374278 6.9835184673 1.8057432445 6.1674930834 0.4914367346 0.2500000000 0.1350669152 0.0020065840 5.4172297336 4.2017305481 0.0006673258 0.7500000000 0.0918377741 7.1282682194 5.4172297336 3.6014991124 0.5012854594 0.7500000000 0.0789871536 3.3695222920 5.4172297336 1.2859326860 0.2369047537 0.7500000000 0.0282338283 10.8745203503 5.4172297336 1.2752437085 0.7642068752 0.7500000000 0.0282831846 9.8576018607 1.8057432445 33.7061639412 0.6968204289 0.2500000000 0.7370911211 5.7401187029 1.8057432445 35.1162872251 0.4077014455 0.2500000000 0.7677570892 10.3454090985 5.4172297336 36.4341130956 0.7314356395 0.7500000000 0.7967346068 3.6868036542 5.4172297336 36.6112987312 0.2636221789 0.7500000000 0.8003563012 -0.1433572743 5.4172297336 38.9103531904 -0.0051981021 0.7500000000 0.8504625722 7.1677411626 5.4172297336 39.5597910885 0.5085632654 0.7500000000 0.8649330848 -0.0835781512 1.8057432445 41.5501071358 -0.0006673258 0.2500000000 0.9081622259 7.0229914105 1.8057432445 42.1257850595 0.4987145406 0.2500000000 0.9210128464 10.7817373379 1.8057432445 44.4413514860 0.7630952463 0.2500000000 0.9717661717 3.2767392796 1.8057432445 44.4520404634 0.2357931248 0.2500000000 0.9717168154 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4415 0.0000 0.0002 14.2328 -0.0000 -0.0816 0.0000 0.8699 0.0000 -0.0000 7.2230 0.0000 0.0008 -0.0000 0.1373 -0.0246 -0.0000 45.7518 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.23285 a2= 7.22297 a3= 45.75191 a.u. a = 90.00000 b = 90.20100 g = 90.00000 deg. axis angle 19.15988 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4415 0.0000 0.0002 14.2328 -0.0000 -0.0816 0.0000 0.8699 0.0000 -0.0000 7.2230 0.0000 0.0008 -0.0000 0.1373 -0.0246 -0.0000 45.7518 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.293657769 5.417229734 12.021120231 0.000000000 2 8.411140927 5.417229734 10.610996947 0.000000000 3 3.805850531 1.805743245 9.293171076 0.000000000 4 10.464455976 1.805743245 9.115985441 0.000000000 5 0.061785707 1.805743245 6.841484494 0.000000000 6 6.983518467 1.805743245 6.167493083 0.000000000 7 0.002006584 5.417229734 4.201730548 0.000000000 8 7.128268219 5.417229734 3.601499112 0.000000000 9 3.369522292 5.417229734 1.285932686 0.000000000 10 10.874520350 5.417229734 1.275243708 0.000000000 11 9.857601861 1.805743245 33.706163941 0.000000000 12 5.740118703 1.805743245 35.116287225 0.000000000 13 10.345409099 5.417229734 36.434113096 0.000000000 14 3.686803654 5.417229734 36.611298731 0.000000000 15 -0.143357274 5.417229734 38.910353190 0.000000000 16 7.167741163 5.417229734 39.559791088 0.000000000 17 -0.083578151 1.805743245 41.550107136 0.000000000 18 7.022991410 1.805743245 42.125785059 0.000000000 19 10.781737338 1.805743245 44.441351486 0.000000000 20 3.276739280 1.805743245 44.452040463 0.000000000 === Symmetrized internal coordinates === 1 0.303179571 0.750000000 0.262908879 2 0.592298555 0.750000000 0.232242911 3 0.268564360 0.250000000 0.203265393 4 0.736377821 0.250000000 0.199643699 5 0.005198102 0.250000000 0.149537428 6 0.491436735 0.250000000 0.135066915 7 0.000667326 0.750000000 0.091837774 8 0.501285459 0.750000000 0.078987154 9 0.236904754 0.750000000 0.028233828 10 0.764206875 0.750000000 0.028283185 11 0.696820429 0.250000000 0.737091121 12 0.407701445 0.250000000 0.767757089 13 0.731435640 0.750000000 0.796734607 14 0.263622179 0.750000000 0.800356301 15 -0.005198102 0.750000000 0.850462572 16 0.508563265 0.750000000 0.864933085 17 -0.000667326 0.250000000 0.908162226 18 0.498714541 0.250000000 0.921012846 19 0.763095246 0.250000000 0.971766172 20 0.235793125 0.250000000 0.971716815 === Lattice parameters === a ,b ,c = 14.23285238 7.22297298 45.75191040 Bohr alpha,beta,gamma = 90.00000000 90.20099599 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 3.6115 0.0000 1.0000 0.0000 0.5000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 3.6115 -0.0000 -1.0000 -0.0000 0.5000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 59 KNXP,KNYP,KNZP = 19 10 59 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 59 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5097 40627 40627 !pwBS kgp_reduced = 40627 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40627 !kgp = 40627 !kgp_reduced = 40627 !|| ista_kngp, iend_kngp = 1, 2032, mp_kngp = 2032, kngp = 40627 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 791 n_rGpv = 19 10 59 mmdim = 38 20 118 !pwBS: g_list size = 38 20 118 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 148262016 148177536 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 148177728 131718720 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3262 0.0685 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1087 0.0685 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5115 5115 6325 !# JJT(=sum(iba)) = 10172 MEAN GRV = 3.99984045 !# pwbs kg_gamma = 0 ! iba( 1) = 5057, nbase( 5057, 1) = 6325 ! iba( 2) = 5115, nbase( 5115, 2) = 5737 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2032, mp_kgpm = 2032, kgpm = 40627 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5057 <> !|| ik = 2 iba( 2) = 5115 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002029996468 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2029996468D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40627 newldg = 13515 Ewald sum = 0.207031243934D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.86500 1 1 2 8 m_XC_cal_potential 0.08700 4 2 3 15 m_ES_Vnonlocal_W 0.03400 8 3 4 13 m_ES_WF_in_Rspace(1) 0.03100 42 4 5 11 betar_dot_Psi 0.02800 12 5 6 2 m_PP_vanderbilt_type 0.01900 2 6 7 10 modified_gram_schmidt 0.01700 4 7 8 16 evolve_WFs_in_subspace 0.01500 2 8 9 26 m_Force_term_drv_of_flmt 0.01500 1 9 10 4 m_PP_local_part 0.01300 1 10 11 12 energy_eigen_values 0.01000 4 11 12 22 m_CD_softpart 0.00700 1 12 13 23 m_CD_hardpart 0.00100 1 13 14 1 m_IS_symm_check_of_pos 0.00100 1 14 15 28 m_Force_term_Elocal_and_Epc 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 5915 153 1 1 ---- TOTAL ENERGY FOR 5915 -TH ITER= -46.946071955617 edel = 0.316592D+02 : SOLVER = SUBMAT + PKOSUGI KI= 52.059932130442 HA= 210.031179416099 XC= -21.859978663057 LO= -511.682188061165 NL= 17.473739288080 EW= 207.031243933983 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1530, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 5915) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06200 23.85 6 1 2 17 decide_correction_vector 0.05500 21.15 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04000 15.38 54 3 4 20 prepare_Hloc_phi 0.04000 15.38 6 4 5 15 m_ES_Vnonlocal_W 0.03600 13.85 8 5 6 11 betar_dot_Psi 0.02400 9.23 10 6 7 8 m_XC_cal_potential 0.02400 9.23 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.77 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.23 6 9 10 22 m_CD_softpart 0.00700 2.69 1 10 Total cputime of ( 5915 )-th iteration 0.26000 / 1285.468 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5916 153 1 2 ---- TOTAL ENERGY FOR 5916 -TH ITER= -75.811446489689 edel = -0.288654D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.730178898981 HA= 305.487996927059 XC= -24.256939552687 LO= -617.476702997675 NL= 20.672805029164 EW= 207.031243933983 PC= 0.000000000000 EN= -0.000028728513 PHYSICALLY CORRECT ENERGY = -75.811432125432 ### Warning(4202): Number of <> = 355, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5917 153 1 3 ---- TOTAL ENERGY FOR 5917 -TH ITER= -77.676111819749 edel = -0.186467D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.650197080528 HA= 301.503173105474 XC= -24.370383412321 LO= -613.115683423316 NL= 19.625340895902 EW= 207.031243933983 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 67, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5918 153 1 4 ---- TOTAL ENERGY FOR 5918 -TH ITER= -78.171781942637 edel = -0.495670D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.200195130143 HA= 297.193624852668 XC= -24.266094502847 LO= -608.239950750252 NL= 18.909199393669 EW= 207.031243933983 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5919 153 1 5 ---- TOTAL ENERGY FOR 5919 -TH ITER= -78.443293911187 edel = -0.271512D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.325245862830 HA= 292.525205721606 XC= -23.956488448524 LO= -602.020653736294 NL= 17.652152755210 EW= 207.031243933983 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5920 153 1 6 ---- TOTAL ENERGY FOR 5920 -TH ITER= -78.478412075957 edel = -0.351182D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.307626919971 HA= 291.667890585430 XC= -23.949256130626 LO= -601.129516720209 NL= 17.593599335494 EW= 207.031243933983 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5921 153 1 7 ---- TOTAL ENERGY FOR 5921 -TH ITER= -78.509963706252 edel = -0.315516D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.302730559093 HA= 290.565333615062 XC= -23.947843883946 LO= -599.948731160727 NL= 17.487303230283 EW= 207.031243933983 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5922 153 1 8 ---- TOTAL ENERGY FOR 5922 -TH ITER= -78.523366555532 edel = -0.134028D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.273142220227 HA= 290.019021356417 XC= -23.936782075308 LO= -599.365567934503 NL= 17.455575943651 EW= 207.031243933983 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 17, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5923 153 1 9 ---- TOTAL ENERGY FOR 5923 -TH ITER= -78.573092910506 edel = -0.497264D-01 : SOLVER = SUBMAT + RMM3 KI= 30.169792742119 HA= 287.141081149033 XC= -23.897717297298 LO= -596.439853976334 NL= 17.422360537990 EW= 207.031243933983 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1622, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 5923) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03500 21.88 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02900 18.13 36 2 3 8 m_XC_cal_potential 0.02300 14.37 2 3 4 11 betar_dot_Psi 0.02200 13.75 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.38 2 5 6 10 modified_gram_schmidt 0.01300 8.12 2 6 7 22 m_CD_softpart 0.00700 4.38 1 7 8 12 energy_eigen_values 0.00600 3.75 2 8 9 25 m_CD_mix_pulay 0.00100 0.62 1 9 Total cputime of ( 5923 )-th iteration 0.16000 / 1287.451 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5924 153 1 10 ---- TOTAL ENERGY FOR 5924 -TH ITER= -78.589391074931 edel = -0.162982D-01 : SOLVER = SUBMAT + RMM3 KI= 30.105567586137 HA= 285.306474975171 XC= -23.874394914614 LO= -594.550170309436 NL= 17.391887653829 EW= 207.031243933983 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 780, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5925 153 1 11 ---- TOTAL ENERGY FOR 5925 -TH ITER= -78.594246084587 edel = -0.485501D-02 : SOLVER = SUBMAT + RMM3 KI= 30.111704748840 HA= 285.250576792799 XC= -23.876473502097 LO= -594.509489514299 NL= 17.398191456187 EW= 207.031243933983 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2908, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5926 153 1 12 ---- TOTAL ENERGY FOR 5926 -TH ITER= -78.597353803546 edel = -0.310772D-02 : SOLVER = SUBMAT + RMM3 KI= 30.116540275165 HA= 284.456263298394 XC= -23.877598701590 LO= -593.728061317675 NL= 17.404258708178 EW= 207.031243933983 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3487, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5927 153 1 13 ---- TOTAL ENERGY FOR 5927 -TH ITER= -78.603085575878 edel = -0.573177D-02 : SOLVER = SUBMAT + RMM3 KI= 30.086882100922 HA= 283.502608030578 XC= -23.865398067764 LO= -592.756300539213 NL= 17.397878965615 EW= 207.031243933983 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3922, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5928 153 1 14 ---- TOTAL ENERGY FOR 5928 -TH ITER= -78.604367345101 edel = -0.128177D-02 : SOLVER = SUBMAT + RMM3 KI= 30.051751592511 HA= 282.735808634499 XC= -23.850569930124 LO= -591.950989749308 NL= 17.378388173337 EW= 207.031243933983 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3197, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5929 153 1 15 ---- TOTAL ENERGY FOR 5929 -TH ITER= -78.604870648955 edel = -0.503304D-03 : SOLVER = SUBMAT + RMM3 KI= 30.041458421389 HA= 282.692940938985 XC= -23.847926321386 LO= -591.887863906648 NL= 17.365276284721 EW= 207.031243933983 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2316, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5930 153 1 16 ---- TOTAL ENERGY FOR 5930 -TH ITER= -78.604993571008 edel = -0.122922D-03 : SOLVER = SUBMAT + RMM3 KI= 30.038904803741 HA= 282.793387242730 XC= -23.846943162070 LO= -591.989066609427 NL= 17.367480220034 EW= 207.031243933983 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5931 153 1 17 ---- TOTAL ENERGY FOR 5931 -TH ITER= -78.605118412218 edel = -0.124841D-03 : SOLVER = SUBMAT + RMM3 KI= 30.035569613294 HA= 282.812999021675 XC= -23.845878263695 LO= -592.007501913395 NL= 17.368449195918 EW= 207.031243933983 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5932 153 1 18 ---- TOTAL ENERGY FOR 5932 -TH ITER= -78.605154055910 edel = -0.356437D-04 : SOLVER = SUBMAT + RMM3 KI= 30.031534454159 HA= 282.733965772051 XC= -23.844339151657 LO= -591.924516512978 NL= 17.366957448532 EW= 207.031243933983 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5933 153 1 19 ---- TOTAL ENERGY FOR 5933 -TH ITER= -78.605187936207 edel = -0.338803D-04 : SOLVER = SUBMAT + RMM3 KI= 30.032328619625 HA= 282.709173743109 XC= -23.844645636912 LO= -591.900959555501 NL= 17.367670959488 EW= 207.031243933983 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5934 153 1 20 ---- TOTAL ENERGY FOR 5934 -TH ITER= -78.605196535317 edel = -0.859911D-05 : SOLVER = SUBMAT + RMM3 KI= 30.030587434762 HA= 282.634739531969 XC= -23.843861637770 LO= -591.824401821596 NL= 17.366496023335 EW= 207.031243933983 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5935 153 1 21 ---- TOTAL ENERGY FOR 5935 -TH ITER= -78.605199468519 edel = -0.293320D-05 : SOLVER = SUBMAT + RMM3 KI= 30.030585875024 HA= 282.631513153581 XC= -23.843872942871 LO= -591.821317594683 NL= 17.366648106448 EW= 207.031243933983 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5936 153 1 22 ---- TOTAL ENERGY FOR 5936 -TH ITER= -78.605200750828 edel = -0.128231D-05 : SOLVER = SUBMAT + RMM3 KI= 30.030755583924 HA= 282.637396108350 XC= -23.843934193015 LO= -591.827520264836 NL= 17.366858080766 EW= 207.031243933983 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5937 153 1 23 ---- TOTAL ENERGY FOR 5937 -TH ITER= -78.605200995526 edel = -0.244698D-06 : SOLVER = SUBMAT + RMM3 KI= 30.030672923280 HA= 282.633753147988 XC= -23.843897501599 LO= -591.823796074984 NL= 17.366822575805 EW= 207.031243933983 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5938 153 1 24 ---- TOTAL ENERGY FOR 5938 -TH ITER= -78.605201478758 edel = -0.483232D-06 : SOLVER = SUBMAT + RMM3 KI= 30.030946806561 HA= 282.646006155607 XC= -23.844007416159 LO= -591.836316116562 NL= 17.366925157812 EW= 207.031243933983 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5939 153 1 25 ---- TOTAL ENERGY FOR 5939 -TH ITER= -78.605201635628 edel = -0.156870D-06 : SOLVER = SUBMAT + RMM3 KI= 30.030907506885 HA= 282.646851576615 XC= -23.843990510116 LO= -591.837110489115 NL= 17.366896346119 EW= 207.031243933983 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 5939) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 19.41 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03000 17.65 36 2 3 8 m_XC_cal_potential 0.02400 14.12 2 3 4 11 betar_dot_Psi 0.02400 14.12 10 4 5 10 modified_gram_schmidt 0.02200 12.94 2 5 6 16 evolve_WFs_in_subspace 0.01500 8.82 2 6 7 22 m_CD_softpart 0.00700 4.12 1 7 8 12 energy_eigen_values 0.00600 3.53 2 8 9 25 m_CD_mix_pulay 0.00200 1.18 1 9 Total cputime of ( 5939 )-th iteration 0.17000 / 1290.034 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5940 153 1 26 ---- TOTAL ENERGY FOR 5940 -TH ITER= -78.605201724580 edel = -0.889521D-07 : SOLVER = SUBMAT + RMM3 KI= 30.030849383246 HA= 282.647377973218 XC= -23.843966404435 LO= -591.837595581146 NL= 17.366888970554 EW= 207.031243933983 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 5940) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03700 22.98 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02900 18.01 36 2 3 8 m_XC_cal_potential 0.02300 14.29 2 3 4 11 betar_dot_Psi 0.02200 13.66 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.32 2 5 6 10 modified_gram_schmidt 0.01200 7.45 2 6 7 22 m_CD_softpart 0.00700 4.35 1 7 8 12 energy_eigen_values 0.00600 3.73 2 8 9 25 m_CD_mix_pulay 0.00200 1.24 1 9 Total cputime of ( 5940 )-th iteration 0.16100 / 1290.195 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5941 153 1 27 ---- TOTAL ENERGY FOR 5941 -TH ITER= -78.605201776488 edel = -0.519086D-07 : SOLVER = SUBMAT + RMM3 KI= 30.030840872819 HA= 282.648428765238 XC= -23.843961158068 LO= -591.838616850719 NL= 17.366862660257 EW= 207.031243933983 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5942 153 1 28 ---- TOTAL ENERGY FOR 5942 -TH ITER= -78.605201786820 edel = -0.103317D-07 : SOLVER = SUBMAT + RMM3 KI= 30.030830849683 HA= 282.647830237787 XC= -23.843958273387 LO= -591.837998332230 NL= 17.366849797344 EW= 207.031243933983 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5943 153 1 29 ---- TOTAL ENERGY FOR 5943 -TH ITER= -78.605201798491 edel = -0.116715D-07 : SOLVER = SUBMAT + RMM3 KI= 30.030833754393 HA= 282.647143054175 XC= -23.843958402348 LO= -591.837317601256 NL= 17.366853462561 EW= 207.031243933983 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5944 153 1 30 ---- TOTAL ENERGY FOR 5944 -TH ITER= -78.605201805928 edel = -0.743623D-08 : SOLVER = SUBMAT + RMM3 KI= 30.030827092871 HA= 282.647067076083 XC= -23.843955378595 LO= -591.837236734862 NL= 17.366852204592 EW= 207.031243933983 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5945 153 1 31 ---- TOTAL ENERGY FOR 5945 -TH ITER= -78.605201808649 edel = -0.272179D-08 : SOLVER = SUBMAT + RMM3 KI= 30.030825824670 HA= 282.647170841316 XC= -23.843954788727 LO= -591.837342580144 NL= 17.366854960253 EW= 207.031243933983 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5946 153 1 32 ---- TOTAL ENERGY FOR 5946 -TH ITER= -78.605201810179 edel = -0.153003D-08 : SOLVER = SUBMAT + RMM3 KI= 30.030825163411 HA= 282.647023362916 XC= -23.843954321819 LO= -591.837195819356 NL= 17.366855870684 EW= 207.031243933983 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1530D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.974888551974D-03 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 5946 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 2 8.411141 5.417230 10.610997 0.000061 0.000000 0.000973 0.000975 !forc 2 12 5.740119 1.805743 35.116287 -0.000061 0.000000 -0.000973 0.000975 !forc 3 11 9.857602 1.805743 33.706164 -0.000020 0.000000 -0.000926 0.000926 !forc 4 1 4.293658 5.417230 12.021120 0.000020 0.000000 0.000926 0.000926 !forc 5 4 10.464456 1.805743 9.115985 0.000012 0.000000 0.000779 0.000779 !forc 6 14 3.686804 5.417230 36.611299 -0.000012 0.000000 -0.000779 0.000779 !forc 7 13 10.345409 5.417230 36.434113 -0.000016 0.000000 -0.000713 0.000714 !forc 8 3 3.805851 1.805743 9.293171 0.000016 0.000000 0.000713 0.000714 !forc 9 5 0.061786 1.805743 6.841484 -0.000029 0.000000 0.000588 0.000589 !forc 10 15 -0.143357 5.417230 38.910353 0.000029 0.000000 -0.000588 0.000589 STRESS TENSOR KI 0.0042326301 0.0000000000 0.0000096576 0.0000000000 0.0042358354 -0.0000000000 0.0000096576 -0.0000000000 0.0043012954 STRESS TENSOR G1 -0.0004199766 -0.0000000000 -0.0000044717 -0.0000000000 -0.0004182473 0.0000000000 -0.0000044717 0.0000000000 -0.0004302437 STRESS TENSOR G2 0.0002975738 0.0000000000 0.0000029654 0.0000000000 0.0002974566 -0.0000000000 0.0000029654 -0.0000000000 0.0003037904 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014306929 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014306929 0.0000000000 -0.0000000000 0.0000000000 -0.0014306929 STRESS TENSOR XC -0.0015530957 -0.0000000000 -0.0000015064 -0.0000000000 -0.0015514836 0.0000000000 -0.0000015064 0.0000000000 -0.0015571461 STRESS TENSOR LO -0.1214311814 -0.0000000000 0.0011060355 -0.0000000000 -0.1233247939 -0.0000000000 0.0011060355 -0.0000000000 0.1170221363 STRESS TENSOR HA 0.0585917851 0.0000000000 -0.0003727113 0.0000000000 0.0593841442 0.0000000000 -0.0003727113 0.0000000000 -0.0578820553 STRESS TENSOR NL 0.0051794404 0.0000000000 -0.0000516203 0.0000000000 0.0051817351 -0.0000000000 -0.0000516203 -0.0000000000 0.0051471433 STRESS TENSOR EW 0.0549824599 0.0000000000 -0.0006891886 0.0000000000 0.0560668531 0.0000000000 -0.0006891886 0.0000000000 -0.0670322161 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000020385 -0.0000000000 0.0000006665 -0.0000000000 -0.0000077098 0.0000000000 0.0000006665 0.0000000000 -0.0000008425 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000020385 -0.0000000000 0.0000006665 -0.0000000000 -0.0000077098 0.0000000000 0.0000006665 0.0000000000 -0.0000008425 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.29365777 5.41722973 12.02112023 0.3031796 0.7500000 0.2629089 !ion 2 8.41114093 5.41722973 10.61099695 0.5922986 0.7500000 0.2322429 !ion 3 3.80585053 1.80574324 9.29317108 0.2685644 0.2500000 0.2032654 !ion 4 10.46445598 1.80574324 9.11598544 0.7363778 0.2500000 0.1996437 !ion 5 0.06178571 1.80574324 6.84148449 0.0051981 0.2500000 0.1495374 !ion 6 6.98351847 1.80574324 6.16749308 0.4914367 0.2500000 0.1350669 !ion 7 0.00200658 5.41722973 4.20173055 0.0006673 0.7500000 0.0918378 !ion 8 7.12826822 5.41722973 3.60149911 0.5012855 0.7500000 0.0789872 !ion 9 3.36952229 5.41722973 1.28593269 0.2369048 0.7500000 0.0282338 !ion 10 10.87452035 5.41722973 1.27524371 0.7642069 0.7500000 0.0282832 !ion 11 9.85760186 1.80574324 33.70616394 0.6968204 0.2500000 0.7370911 !ion 12 5.74011870 1.80574324 35.11628723 0.4077014 0.2500000 0.7677571 !ion 13 10.34540910 5.41722973 36.43411310 0.7314356 0.7500000 0.7967346 !ion 14 3.68680365 5.41722973 36.61129873 0.2636222 0.7500000 0.8003563 !ion 15 -0.14335727 5.41722973 38.91035319 -0.0051981 0.7500000 0.8504626 !ion 16 7.16774116 5.41722973 39.55979109 0.5085633 0.7500000 0.8649331 !ion 17 -0.08357815 1.80574324 41.55010714 -0.0006673 0.2500000 0.9081622 !ion 18 7.02299141 1.80574324 42.12578506 0.4987145 0.2500000 0.9210128 !ion 19 10.78173734 1.80574324 44.44135149 0.7630952 0.2500000 0.9717662 !ion 20 3.27673928 1.80574324 44.45204046 0.2357931 0.2500000 0.9717168 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05459177 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.006371 0.017268 0.024356 0.071432 0.082873 0.099354 ik = 2 0.030237 0.043206 0.049753 0.098568 0.099781 0.129981 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.03300 8 2 3 13 m_ES_WF_in_Rspace(1) 0.03100 36 3 4 11 betar_dot_Psi 0.02300 10 4 5 26 m_Force_term_drv_of_flmt 0.01700 1 5 6 16 evolve_WFs_in_subspace 0.01500 2 6 7 10 modified_gram_schmidt 0.01300 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00600 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 23 m_CD_hardpart 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303180 0.750000 0.262909 4.2937 5.4172 12.0211 1 1 1 !** 2 0.592299 0.750000 0.232243 8.4111 5.4172 10.6110 1 1 1 !** 3 0.268564 0.250000 0.203265 3.8059 1.8057 9.2932 1 1 1 !** 4 0.736378 0.250000 0.199644 10.4645 1.8057 9.1160 1 1 1 !** 5 0.005198 0.250000 0.149537 0.0618 1.8057 6.8415 1 1 1 !** 6 0.491437 0.250000 0.135067 6.9835 1.8057 6.1675 1 1 1 !** 7 0.000667 0.750000 0.091838 0.0020 5.4172 4.2017 1 1 1 !** 8 0.501285 0.750000 0.078987 7.1283 5.4172 3.6015 1 1 1 !** 9 0.236905 0.750000 0.028234 3.3695 5.4172 1.2859 1 1 1 !** 10 0.764207 0.750000 0.028283 10.8745 5.4172 1.2752 1 1 1 !** 11 0.696820 0.250000 0.737091 9.8576 1.8057 33.7062 1 1 1 !** 12 0.407701 0.250000 0.767757 5.7401 1.8057 35.1163 1 1 1 !** 13 0.731436 0.750000 0.796735 10.3454 5.4172 36.4341 1 1 1 !** 14 0.263622 0.750000 0.800356 3.6868 5.4172 36.6113 1 1 1 !** 15 -0.005198 0.750000 0.850463 -0.1434 5.4172 38.9104 1 1 1 !** 16 0.508563 0.750000 0.864933 7.1677 5.4172 39.5598 1 1 1 !** 17 -0.000667 0.250000 0.908162 -0.0836 1.8057 41.5501 1 1 1 !** 18 0.498715 0.250000 0.921013 7.0230 1.8057 42.1258 1 1 1 !** 19 0.763095 0.250000 0.971766 10.7817 1.8057 44.4414 1 1 1 !** 20 0.235793 0.250000 0.971717 3.2767 1.8057 44.4520 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2328311971 -0.0000000000 -0.0245535120 b_vector -0.0000000000 7.2229729781 -0.0000000000 c_vector -0.0815715672 0.0000000000 45.7518376839 -- stress tensor obtained from iteration_unit_cell 153 -- 0.0000020385 -0.0000000000 0.0000006665 -0.0000000000 -0.0000077098 0.0000000000 0.0000006665 0.0000000000 -0.0000008425 -- current cps and pos -- 4.2936577692 5.4172297336 12.0211202307 0.3031795711 0.7500000000 0.2629088789 8.4111409270 5.4172297336 10.6109969468 0.5922985545 0.7500000000 0.2322429108 3.8058505313 1.8057432445 9.2931710763 0.2685643605 0.2500000000 0.2032653932 10.4644559757 1.8057432445 9.1159854407 0.7363778211 0.2500000000 0.1996436988 0.0617857071 1.8057432445 6.8414844935 0.0051981021 0.2500000000 0.1495374278 6.9835184673 1.8057432445 6.1674930834 0.4914367346 0.2500000000 0.1350669152 0.0020065840 5.4172297336 4.2017305481 0.0006673258 0.7500000000 0.0918377741 7.1282682194 5.4172297336 3.6014991124 0.5012854594 0.7500000000 0.0789871536 3.3695222920 5.4172297336 1.2859326860 0.2369047537 0.7500000000 0.0282338283 10.8745203503 5.4172297336 1.2752437085 0.7642068752 0.7500000000 0.0282831846 9.8576018607 1.8057432445 33.7061639412 0.6968204289 0.2500000000 0.7370911211 5.7401187029 1.8057432445 35.1162872251 0.4077014455 0.2500000000 0.7677570892 10.3454090985 5.4172297336 36.4341130956 0.7314356395 0.7500000000 0.7967346068 3.6868036542 5.4172297336 36.6112987312 0.2636221789 0.7500000000 0.8003563012 -0.1433572743 5.4172297336 38.9103531904 -0.0051981021 0.7500000000 0.8504625722 7.1677411626 5.4172297336 39.5597910885 0.5085632654 0.7500000000 0.8649330848 -0.0835781512 1.8057432445 41.5501071358 -0.0006673258 0.2500000000 0.9081622259 7.0229914105 1.8057432445 42.1257850595 0.4987145406 0.2500000000 0.9210128464 10.7817373379 1.8057432445 44.4413514860 0.7630952463 0.2500000000 0.9717661717 3.2767392796 1.8057432445 44.4520404634 0.2357931248 0.2500000000 0.9717168154 -- max. stress : 0.0000077098 -- -- force acting on the unit cell -- a_vector 0.0000289967 0.0000000000 0.0000095065 b_vector -0.0000000000 -0.0000556878 0.0000000000 c_vector 0.0000303261 -0.0000000000 -0.0000386015 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0000091812 -0.0000000000 -0.0000132378 b_vector -0.0000000000 -0.0004501239 -0.0000000000 c_vector -0.0000459612 0.0000000000 -0.0042317694 max: 0.0042317694 -- new lattice -- a_vector 14.2328403783 -0.0000000000 -0.0245667498 b_vector -0.0000000000 7.2225228543 -0.0000000000 c_vector -0.0816175284 0.0000000000 45.7476059145 -- new cps and pos -- 4.2936484692 5.4168921407 12.0200036475 0.3031795711 0.7500000000 0.2629088789 8.4111356908 5.4168921407 10.6100063076 0.5922985545 0.7500000000 0.2322429108 3.8058436548 1.8056307136 9.2923073488 0.2685643605 0.2500000000 0.2032653932 10.4644535607 1.8056307136 9.1151308466 0.7363778211 0.2500000000 0.1996436988 0.0617788819 1.8056307136 6.8408516168 0.0051981021 0.2500000000 0.1495374278 6.9835167714 1.8056307136 6.1669150059 0.4914367346 0.2500000000 0.1350669152 0.0020023692 5.4168921407 4.2013419030 0.0006673258 0.7500000000 0.0918377741 7.1282691915 5.4168921407 3.6011582211 0.5012854594 0.7500000000 0.0789871536 3.3695231695 5.4168921407 1.2858100708 0.2369047537 0.7500000000 0.0282338283 10.8745260667 5.4168921407 1.2751139041 0.7642068752 0.7500000000 0.0282831846 9.8575743808 1.8056307136 33.7030355172 0.6968204289 0.2500000000 0.7370911211 5.7400871591 1.8056307136 35.1130328570 0.4077014455 0.2500000000 0.7677570892 10.3453791952 5.4168921407 36.4307318159 0.7314356395 0.7500000000 0.7967346068 3.6867692893 5.4168921407 36.6079083181 0.2636221789 0.7500000000 0.8003563012 -0.1433964103 5.4168921407 38.9067542977 -0.0051981021 0.7500000000 0.8504625722 7.1677060786 5.4168921407 39.5561241588 0.5085632654 0.7500000000 0.8649330848 -0.0836198976 1.8056307136 41.5462640115 -0.0006673258 0.2500000000 0.9081622259 7.0229536585 1.8056307136 42.1218809436 0.4987145406 0.2500000000 0.9210128464 10.7816996805 1.8056307136 44.4372290939 0.7630952463 0.2500000000 0.9717661717 3.2766967832 1.8056307136 44.4479252606 0.2357931248 0.2500000000 0.9717168154 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4415 0.0000 0.0002 14.2328 -0.0000 -0.0816 0.0000 0.8699 0.0000 -0.0000 7.2225 0.0000 0.0008 -0.0000 0.1373 -0.0246 -0.0000 45.7476 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.23286 a2= 7.22252 a3= 45.74768 a.u. a = 90.00000 b = 90.20112 g = 90.00000 deg. axis angle 19.16126 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4415 0.0000 0.0002 14.2328 -0.0000 -0.0816 0.0000 0.8699 0.0000 -0.0000 7.2225 0.0000 0.0008 -0.0000 0.1373 -0.0246 -0.0000 45.7476 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.293648469 5.416892141 12.020003648 0.000000000 2 8.411135691 5.416892141 10.610006308 0.000000000 3 3.805843655 1.805630714 9.292307349 0.000000000 4 10.464453561 1.805630714 9.115130847 0.000000000 5 0.061778882 1.805630714 6.840851617 0.000000000 6 6.983516771 1.805630714 6.166915006 0.000000000 7 0.002002369 5.416892141 4.201341903 0.000000000 8 7.128269192 5.416892141 3.601158221 0.000000000 9 3.369523169 5.416892141 1.285810071 0.000000000 10 10.874526067 5.416892141 1.275113904 0.000000000 11 9.857574381 1.805630714 33.703035517 0.000000000 12 5.740087159 1.805630714 35.113032857 0.000000000 13 10.345379195 5.416892141 36.430731816 0.000000000 14 3.686769289 5.416892141 36.607908318 0.000000000 15 -0.143396410 5.416892141 38.906754298 0.000000000 16 7.167706079 5.416892141 39.556124159 0.000000000 17 -0.083619898 1.805630714 41.546264011 0.000000000 18 7.022953658 1.805630714 42.121880944 0.000000000 19 10.781699681 1.805630714 44.437229094 0.000000000 20 3.276696783 1.805630714 44.447925261 0.000000000 === Symmetrized internal coordinates === 1 0.303179571 0.750000000 0.262908879 2 0.592298555 0.750000000 0.232242911 3 0.268564360 0.250000000 0.203265393 4 0.736377821 0.250000000 0.199643699 5 0.005198102 0.250000000 0.149537428 6 0.491436735 0.250000000 0.135066915 7 0.000667326 0.750000000 0.091837774 8 0.501285459 0.750000000 0.078987154 9 0.236904754 0.750000000 0.028233828 10 0.764206875 0.750000000 0.028283185 11 0.696820429 0.250000000 0.737091121 12 0.407701445 0.250000000 0.767757089 13 0.731435640 0.750000000 0.796734607 14 0.263622179 0.750000000 0.800356301 15 -0.005198102 0.750000000 0.850462572 16 0.508563265 0.750000000 0.864933085 17 -0.000667326 0.250000000 0.908162226 18 0.498714541 0.250000000 0.921012846 19 0.763095246 0.250000000 0.971766172 20 0.235793125 0.250000000 0.971716815 === Lattice parameters === a ,b ,c = 14.23286158 7.22252285 45.74767872 Bohr alpha,beta,gamma = 90.00000000 90.20111623 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 3.6113 0.0000 1.0000 0.0000 0.5000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 3.6113 -0.0000 -1.0000 -0.0000 0.5000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 59 KNXP,KNYP,KNZP = 19 10 59 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 59 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5097 40623 40623 !pwBS kgp_reduced = 40623 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40623 !kgp = 40623 !kgp_reduced = 40623 !|| ista_kngp, iend_kngp = 1, 2032, mp_kngp = 2032, kngp = 40623 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 791 n_rGpv = 19 10 59 mmdim = 38 20 118 !pwBS: g_list size = 38 20 118 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 82108736 54030976 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 155658496 148305024 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3262 0.0685 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1087 0.0685 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5112 5112 6325 !# JJT(=sum(iba)) = 10168 MEAN GRV = 3.99936884 !# pwbs kg_gamma = 0 ! iba( 1) = 5056, nbase( 5056, 1) = 6325 ! iba( 2) = 5112, nbase( 5112, 2) = 5737 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2032, mp_kgpm = 2032, kgpm = 40623 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5056 <> !|| ik = 2 iba( 2) = 5112 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002030309472 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2030309472D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40623 newldg = 13511 Ewald sum = 0.207018341540D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.86200 1 1 2 8 m_XC_cal_potential 0.08700 4 2 3 13 m_ES_WF_in_Rspace(1) 0.03500 42 3 4 15 m_ES_Vnonlocal_W 0.03300 8 4 5 11 betar_dot_Psi 0.02900 12 5 6 2 m_PP_vanderbilt_type 0.01900 2 6 7 26 m_Force_term_drv_of_flmt 0.01700 1 7 8 16 evolve_WFs_in_subspace 0.01500 2 8 9 10 modified_gram_schmidt 0.01500 4 9 10 4 m_PP_local_part 0.01300 1 10 11 12 energy_eigen_values 0.01100 4 11 12 22 m_CD_softpart 0.00700 1 12 13 25 m_CD_mix_pulay 0.00100 1 13 14 23 m_CD_hardpart 0.00100 1 14 15 30 m_CD_wd_chgq 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 5947 154 1 1 ---- TOTAL ENERGY FOR 5947 -TH ITER= -47.625393763020 edel = 0.309798D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.852691367428 HA= 211.252199305048 XC= -21.879258888854 LO= -513.123444530659 NL= 17.254077444294 EW= 207.018341539722 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 956, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 5947) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.39 6 1 2 17 decide_correction_vector 0.05400 20.85 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04100 15.83 54 3 4 15 m_ES_Vnonlocal_W 0.04100 15.83 8 4 5 20 prepare_Hloc_phi 0.03900 15.06 6 5 6 11 betar_dot_Psi 0.02900 11.20 10 6 7 8 m_XC_cal_potential 0.02500 9.65 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.02 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.70 6 9 10 22 m_CD_softpart 0.00700 2.70 1 10 Total cputime of ( 5947 )-th iteration 0.25900 / 1292.495 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5948 154 1 2 ---- TOTAL ENERGY FOR 5948 -TH ITER= -75.591739114172 edel = -0.279663D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.854969356234 HA= 306.730928796452 XC= -24.242840121093 LO= -618.632939271413 NL= 20.679800585926 EW= 207.018341539722 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 172, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5949 154 1 3 ---- TOTAL ENERGY FOR 5949 -TH ITER= -77.697059088440 edel = -0.210532D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.660360118228 HA= 300.563741630846 XC= -24.371147183264 LO= -612.216407368561 NL= 19.648052174590 EW= 207.018341539722 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5950 154 1 4 ---- TOTAL ENERGY FOR 5950 -TH ITER= -78.197561241055 edel = -0.500502D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.193730218285 HA= 296.593277347791 XC= -24.266006499355 LO= -607.646003620585 NL= 18.909099773087 EW= 207.018341539722 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5951 154 1 5 ---- TOTAL ENERGY FOR 5951 -TH ITER= -78.442098904799 edel = -0.244538D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.312006940544 HA= 292.617578044575 XC= -23.953582093418 LO= -602.073355702890 NL= 17.636912366666 EW= 207.018341539722 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5952 154 1 6 ---- TOTAL ENERGY FOR 5952 -TH ITER= -78.472145540613 edel = -0.300466D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.306581382445 HA= 291.902673681841 XC= -23.949460647571 LO= -601.339511032719 NL= 17.589229535669 EW= 207.018341539722 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5953 154 1 7 ---- TOTAL ENERGY FOR 5953 -TH ITER= -78.511876968379 edel = -0.397314D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.306175992270 HA= 290.437183902552 XC= -23.948516364611 LO= -599.810346757226 NL= 17.485284718912 EW= 207.018341539722 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5954 154 1 8 ---- TOTAL ENERGY FOR 5954 -TH ITER= -78.528145148276 edel = -0.162682D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.263105702321 HA= 289.772827018207 XC= -23.932851143701 LO= -599.093794997191 NL= 17.444226732367 EW= 207.018341539722 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 73, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5955 154 1 9 ---- TOTAL ENERGY FOR 5955 -TH ITER= -78.575862725374 edel = -0.477176D-01 : SOLVER = SUBMAT + RMM3 KI= 30.166799552429 HA= 286.899775581501 XC= -23.897603502929 LO= -596.177155491778 NL= 17.413979595682 EW= 207.018341539722 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 846, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 5955) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.16 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03100 19.50 36 2 3 11 betar_dot_Psi 0.02900 18.24 10 3 4 8 m_XC_cal_potential 0.02400 15.09 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.81 2 5 6 22 m_CD_softpart 0.00700 4.40 1 6 7 12 energy_eigen_values 0.00600 3.77 2 7 8 10 modified_gram_schmidt 0.00300 1.89 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 5955 )-th iteration 0.15900 / 1294.464 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5956 154 1 10 ---- TOTAL ENERGY FOR 5956 -TH ITER= -78.588936853506 edel = -0.130741D-01 : SOLVER = SUBMAT + RMM3 KI= 30.112488338115 HA= 285.412777161982 XC= -23.878105103571 LO= -594.643262587758 NL= 17.388823798004 EW= 207.018341539722 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 114, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5957 154 1 11 ---- TOTAL ENERGY FOR 5957 -TH ITER= -78.590855874021 edel = -0.191902D-02 : SOLVER = SUBMAT + RMM3 KI= 30.125580194538 HA= 285.686381902244 XC= -23.881698793959 LO= -594.942850203480 NL= 17.403389486914 EW= 207.018341539722 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2387, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5958 154 1 12 ---- TOTAL ENERGY FOR 5958 -TH ITER= -78.596443993279 edel = -0.558812D-02 : SOLVER = SUBMAT + RMM3 KI= 30.120083815749 HA= 284.806205385093 XC= -23.878773151188 LO= -594.070633763777 NL= 17.408332181123 EW= 207.018341539722 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3567, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5959 154 1 13 ---- TOTAL ENERGY FOR 5959 -TH ITER= -78.602816622656 edel = -0.637263D-02 : SOLVER = SUBMAT + RMM3 KI= 30.086543648042 HA= 283.638567165460 XC= -23.865387984379 LO= -592.877269896475 NL= 17.396388904974 EW= 207.018341539722 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4216, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 5959) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 23.95 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03000 17.96 36 2 3 11 betar_dot_Psi 0.03000 17.96 10 3 4 8 m_XC_cal_potential 0.02400 14.37 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.38 2 5 6 10 modified_gram_schmidt 0.01000 5.99 2 6 7 22 m_CD_softpart 0.00700 4.19 1 7 8 12 energy_eigen_values 0.00600 3.59 2 8 9 25 m_CD_mix_pulay 0.00100 0.60 1 9 Total cputime of ( 5959 )-th iteration 0.16700 / 1295.108 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5960 154 1 14 ---- TOTAL ENERGY FOR 5960 -TH ITER= -78.604464272390 edel = -0.164765D-02 : SOLVER = SUBMAT + RMM3 KI= 30.061531767394 HA= 282.888884916790 XC= -23.854696670264 LO= -592.098969199313 NL= 17.380443373280 EW= 207.018341539722 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3032, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 5960) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04200 26.42 8 1 2 11 betar_dot_Psi 0.02900 18.24 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 16.98 36 3 4 8 m_XC_cal_potential 0.02400 15.09 2 4 5 16 evolve_WFs_in_subspace 0.01200 7.55 2 5 6 22 m_CD_softpart 0.00700 4.40 1 6 7 12 energy_eigen_values 0.00500 3.14 2 7 8 10 modified_gram_schmidt 0.00300 1.89 2 8 9 25 m_CD_mix_pulay 0.00100 0.63 1 9 Total cputime of ( 5960 )-th iteration 0.15900 / 1295.267 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5961 154 1 15 ---- TOTAL ENERGY FOR 5961 -TH ITER= -78.604891997008 edel = -0.427725D-03 : SOLVER = SUBMAT + RMM3 KI= 30.036654181475 HA= 282.546228948399 XC= -23.845788572678 LO= -591.727370194819 NL= 17.367042100893 EW= 207.018341539722 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2445, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5962 154 1 16 ---- TOTAL ENERGY FOR 5962 -TH ITER= -78.604909825674 edel = -0.178287D-04 : SOLVER = SUBMAT + RMM3 KI= 30.031467650755 HA= 282.520256076500 XC= -23.844304697137 LO= -591.697405570831 NL= 17.366735175317 EW= 207.018341539722 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5963 154 1 17 ---- TOTAL ENERGY FOR 5963 -TH ITER= -78.605077025254 edel = -0.167200D-03 : SOLVER = SUBMAT + RMM3 KI= 30.038740786390 HA= 282.806782598174 XC= -23.847292562052 LO= -591.992201761964 NL= 17.370552374476 EW= 207.018341539722 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5964 154 1 18 ---- TOTAL ENERGY FOR 5964 -TH ITER= -78.605048116225 edel = 0.289090D-04 : SOLVER = SUBMAT + RMM3 KI= 30.038015114817 HA= 282.844230183282 XC= -23.847016785533 LO= -592.027916858005 NL= 17.369298689492 EW= 207.018341539722 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5965 154 1 19 ---- TOTAL ENERGY FOR 5965 -TH ITER= -78.605143557861 edel = -0.954416D-04 : SOLVER = SUBMAT + RMM3 KI= 30.034524312460 HA= 282.717408167065 XC= -23.845518739788 LO= -591.898405264397 NL= 17.368506427077 EW= 207.018341539722 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5966 154 1 20 ---- TOTAL ENERGY FOR 5966 -TH ITER= -78.605157509186 edel = -0.139513D-04 : SOLVER = SUBMAT + RMM3 KI= 30.032458259161 HA= 282.644726887202 XC= -23.844702894920 LO= -591.823288208031 NL= 17.367306907681 EW= 207.018341539722 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5967 154 1 21 ---- TOTAL ENERGY FOR 5967 -TH ITER= -78.605158354105 edel = -0.844919D-06 : SOLVER = SUBMAT + RMM3 KI= 30.032005370592 HA= 282.615526817775 XC= -23.844518974793 LO= -591.793749858527 NL= 17.367236751126 EW= 207.018341539722 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5968 154 1 22 ---- TOTAL ENERGY FOR 5968 -TH ITER= -78.605159304234 edel = -0.950130D-06 : SOLVER = SUBMAT + RMM3 KI= 30.032106716096 HA= 282.614204891490 XC= -23.844546154641 LO= -591.792574991532 NL= 17.367308694631 EW= 207.018341539722 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5969 154 1 23 ---- TOTAL ENERGY FOR 5969 -TH ITER= -78.605160135912 edel = -0.831677D-06 : SOLVER = SUBMAT + RMM3 KI= 30.032224105248 HA= 282.619662123967 XC= -23.844590326757 LO= -591.798181716902 NL= 17.367384138810 EW= 207.018341539722 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5970 154 1 24 ---- TOTAL ENERGY FOR 5970 -TH ITER= -78.605160853813 edel = -0.717901D-06 : SOLVER = SUBMAT + RMM3 KI= 30.032567157752 HA= 282.632484277648 XC= -23.844721135308 LO= -591.811389422013 NL= 17.367556728385 EW= 207.018341539722 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5971 154 1 25 ---- TOTAL ENERGY FOR 5971 -TH ITER= -78.605160989350 edel = -0.135537D-06 : SOLVER = SUBMAT + RMM3 KI= 30.032567019694 HA= 282.634169773544 XC= -23.844717666348 LO= -591.813067912561 NL= 17.367546256599 EW= 207.018341539722 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5972 154 1 26 ---- TOTAL ENERGY FOR 5972 -TH ITER= -78.605161015905 edel = -0.265550D-07 : SOLVER = SUBMAT + RMM3 KI= 30.032656605175 HA= 282.640243102816 XC= -23.844752714379 LO= -591.819229422553 NL= 17.367579873313 EW= 207.018341539722 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5973 154 1 27 ---- TOTAL ENERGY FOR 5973 -TH ITER= -78.605161057316 edel = -0.414113D-07 : SOLVER = SUBMAT + RMM3 KI= 30.032596671521 HA= 282.638481291314 XC= -23.844728603824 LO= -591.817396572396 NL= 17.367544616346 EW= 207.018341539722 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5974 154 1 28 ---- TOTAL ENERGY FOR 5974 -TH ITER= -78.605161084833 edel = -0.275169D-07 : SOLVER = SUBMAT + RMM3 KI= 30.032578124804 HA= 282.637271429957 XC= -23.844720675709 LO= -591.816167757029 NL= 17.367536253422 EW= 207.018341539722 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5975 154 1 29 ---- TOTAL ENERGY FOR 5975 -TH ITER= -78.605161092575 edel = -0.774132D-08 : SOLVER = SUBMAT + RMM3 KI= 30.032544398393 HA= 282.636001208176 XC= -23.844707078246 LO= -591.814861990385 NL= 17.367520829765 EW= 207.018341539722 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5976 154 1 30 ---- TOTAL ENERGY FOR 5976 -TH ITER= -78.605161090004 edel = 0.257091D-08 : SOLVER = SUBMAT + RMM3 KI= 30.032532326223 HA= 282.635559201340 XC= -23.844702147197 LO= -591.814409580086 NL= 17.367517569994 EW= 207.018341539722 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5977 154 1 31 ---- TOTAL ENERGY FOR 5977 -TH ITER= -78.605161093370 edel = -0.336598D-08 : SOLVER = SUBMAT + RMM3 KI= 30.032528843410 HA= 282.635399681423 XC= -23.844700497125 LO= -591.814246732074 NL= 17.367516071274 EW= 207.018341539722 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5978 154 1 32 ---- TOTAL ENERGY FOR 5978 -TH ITER= -78.605161095097 edel = -0.172710D-08 : SOLVER = SUBMAT + RMM3 KI= 30.032535082306 HA= 282.635596344607 XC= -23.844702787735 LO= -591.814448847744 NL= 17.367517573747 EW= 207.018341539722 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1727D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 5978 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 2 8.411136 5.416892 10.610006 0.000052 0.000000 0.000990 0.000991 !forc 2 12 5.740087 1.805631 35.113033 -0.000052 0.000000 -0.000990 0.000991 !forc 3 11 9.857574 1.805631 33.703036 -0.000021 0.000000 -0.000956 0.000957 !forc 4 1 4.293648 5.416892 12.020004 0.000021 0.000000 0.000956 0.000957 !forc 5 4 10.464454 1.805631 9.115131 0.000034 0.000000 0.000788 0.000789 !forc 6 14 3.686769 5.416892 36.607908 -0.000034 0.000000 -0.000788 0.000789 !forc 7 13 10.345379 5.416892 36.430732 -0.000004 0.000000 -0.000716 0.000716 !forc 8 3 3.805844 1.805631 9.292307 0.000004 0.000000 0.000716 0.000716 !forc 9 5 0.061779 1.805631 6.840852 -0.000031 0.000000 0.000609 0.000610 !forc 10 15 -0.143396 5.416892 38.906754 0.000031 0.000000 -0.000609 0.000610 STRESS TENSOR KI 0.0042334311 -0.0000000000 0.0000096641 -0.0000000000 0.0042367472 0.0000000000 0.0000096641 0.0000000000 0.0043022788 STRESS TENSOR G1 -0.0004200278 0.0000000000 -0.0000044713 0.0000000000 -0.0004182931 -0.0000000000 -0.0000044713 -0.0000000000 -0.0004303003 STRESS TENSOR G2 0.0002976139 -0.0000000000 0.0000029650 -0.0000000000 0.0002974931 0.0000000000 0.0000029650 0.0000000000 0.0003038341 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014309698 0.0000000000 -0.0000000000 0.0000000000 -0.0014309698 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014309698 STRESS TENSOR XC -0.0015533838 0.0000000000 -0.0000015063 0.0000000000 -0.0015517699 -0.0000000000 -0.0000015063 -0.0000000000 -0.0015574361 STRESS TENSOR LO -0.1214450631 0.0000000000 0.0011063492 0.0000000000 -0.1233400235 0.0000000000 0.0011063492 0.0000000000 0.1170364092 STRESS TENSOR HA 0.0585983224 -0.0000000000 -0.0003728531 -0.0000000000 0.0593910703 -0.0000000000 -0.0003728531 -0.0000000000 -0.0578887457 STRESS TENSOR NL 0.0051804329 -0.0000000000 -0.0000516316 -0.0000000000 0.0051827223 0.0000000000 -0.0000516316 0.0000000000 0.0051480422 STRESS TENSOR EW 0.0549884183 -0.0000000000 -0.0006893517 -0.0000000000 0.0560738376 -0.0000000000 -0.0006893517 -0.0000000000 -0.0670411157 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000021578 0.0000000000 0.0000006705 0.0000000000 -0.0000074159 -0.0000000000 0.0000006705 -0.0000000000 -0.0000005673 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000021578 0.0000000000 0.0000006705 0.0000000000 -0.0000074159 -0.0000000000 0.0000006705 -0.0000000000 -0.0000005673 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.29364847 5.41689214 12.02000365 0.3031796 0.7500000 0.2629089 !ion 2 8.41113569 5.41689214 10.61000631 0.5922986 0.7500000 0.2322429 !ion 3 3.80584365 1.80563071 9.29230735 0.2685644 0.2500000 0.2032654 !ion 4 10.46445356 1.80563071 9.11513085 0.7363778 0.2500000 0.1996437 !ion 5 0.06177888 1.80563071 6.84085162 0.0051981 0.2500000 0.1495374 !ion 6 6.98351677 1.80563071 6.16691501 0.4914367 0.2500000 0.1350669 !ion 7 0.00200237 5.41689214 4.20134190 0.0006673 0.7500000 0.0918378 !ion 8 7.12826919 5.41689214 3.60115822 0.5012855 0.7500000 0.0789872 !ion 9 3.36952317 5.41689214 1.28581007 0.2369048 0.7500000 0.0282338 !ion 10 10.87452607 5.41689214 1.27511390 0.7642069 0.7500000 0.0282832 !ion 11 9.85757438 1.80563071 33.70303552 0.6968204 0.2500000 0.7370911 !ion 12 5.74008716 1.80563071 35.11303286 0.4077014 0.2500000 0.7677571 !ion 13 10.34537920 5.41689214 36.43073182 0.7314356 0.7500000 0.7967346 !ion 14 3.68676929 5.41689214 36.60790832 0.2636222 0.7500000 0.8003563 !ion 15 -0.14339641 5.41689214 38.90675430 -0.0051981 0.7500000 0.8504626 !ion 16 7.16770608 5.41689214 39.55612416 0.5085633 0.7500000 0.8649331 !ion 17 -0.08361990 1.80563071 41.54626401 -0.0006673 0.2500000 0.9081622 !ion 18 7.02295366 1.80563071 42.12188094 0.4987145 0.2500000 0.9210128 !ion 19 10.78169968 1.80563071 44.43722909 0.7630952 0.2500000 0.9717662 !ion 20 3.27669678 1.80563071 44.44792526 0.2357931 0.2500000 0.9717168 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05468051 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.006394 0.017304 0.024392 0.071462 0.082906 0.099387 ik = 2 0.030271 0.043247 0.049793 0.098610 0.099820 0.129995 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 13 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07700 3 1 2 15 m_ES_Vnonlocal_W 0.04100 8 2 3 11 betar_dot_Psi 0.03100 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02700 36 4 5 26 m_Force_term_drv_of_flmt 0.01500 1 5 6 16 evolve_WFs_in_subspace 0.01200 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00500 2 8 9 10 modified_gram_schmidt 0.00300 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 23 m_CD_hardpart 0.00100 1 11 12 27 m_Force_term_drv_of_vlhxcQ 0.00100 1 12 13 30 m_CD_wd_chgq 0.00100 1 13 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303180 0.750000 0.262909 4.2936 5.4169 12.0200 1 1 1 !** 2 0.592299 0.750000 0.232243 8.4111 5.4169 10.6100 1 1 1 !** 3 0.268564 0.250000 0.203265 3.8058 1.8056 9.2923 1 1 1 !** 4 0.736378 0.250000 0.199644 10.4645 1.8056 9.1151 1 1 1 !** 5 0.005198 0.250000 0.149537 0.0618 1.8056 6.8409 1 1 1 !** 6 0.491437 0.250000 0.135067 6.9835 1.8056 6.1669 1 1 1 !** 7 0.000667 0.750000 0.091838 0.0020 5.4169 4.2013 1 1 1 !** 8 0.501285 0.750000 0.078987 7.1283 5.4169 3.6012 1 1 1 !** 9 0.236905 0.750000 0.028234 3.3695 5.4169 1.2858 1 1 1 !** 10 0.764207 0.750000 0.028283 10.8745 5.4169 1.2751 1 1 1 !** 11 0.696820 0.250000 0.737091 9.8576 1.8056 33.7030 1 1 1 !** 12 0.407701 0.250000 0.767757 5.7401 1.8056 35.1130 1 1 1 !** 13 0.731436 0.750000 0.796735 10.3454 5.4169 36.4307 1 1 1 !** 14 0.263622 0.750000 0.800356 3.6868 5.4169 36.6079 1 1 1 !** 15 -0.005198 0.750000 0.850463 -0.1434 5.4169 38.9068 1 1 1 !** 16 0.508563 0.750000 0.864933 7.1677 5.4169 39.5561 1 1 1 !** 17 -0.000667 0.250000 0.908162 -0.0836 1.8056 41.5463 1 1 1 !** 18 0.498715 0.250000 0.921013 7.0230 1.8056 42.1219 1 1 1 !** 19 0.763095 0.250000 0.971766 10.7817 1.8056 44.4372 1 1 1 !** 20 0.235793 0.250000 0.971717 3.2767 1.8056 44.4479 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2328403783 -0.0000000000 -0.0245667498 b_vector -0.0000000000 7.2225228543 -0.0000000000 c_vector -0.0816175284 0.0000000000 45.7476059145 -- stress tensor obtained from iteration_unit_cell 154 -- 0.0000021578 0.0000000000 0.0000006705 0.0000000000 -0.0000074159 -0.0000000000 0.0000006705 -0.0000000000 -0.0000005673 -- current cps and pos -- 4.2936484692 5.4168921407 12.0200036475 0.3031795711 0.7500000000 0.2629088789 8.4111356908 5.4168921407 10.6100063076 0.5922985545 0.7500000000 0.2322429108 3.8058436548 1.8056307136 9.2923073488 0.2685643605 0.2500000000 0.2032653932 10.4644535607 1.8056307136 9.1151308466 0.7363778211 0.2500000000 0.1996436988 0.0617788819 1.8056307136 6.8408516168 0.0051981021 0.2500000000 0.1495374278 6.9835167714 1.8056307136 6.1669150059 0.4914367346 0.2500000000 0.1350669152 0.0020023692 5.4168921407 4.2013419030 0.0006673258 0.7500000000 0.0918377741 7.1282691915 5.4168921407 3.6011582211 0.5012854594 0.7500000000 0.0789871536 3.3695231695 5.4168921407 1.2858100708 0.2369047537 0.7500000000 0.0282338283 10.8745260667 5.4168921407 1.2751139041 0.7642068752 0.7500000000 0.0282831846 9.8575743808 1.8056307136 33.7030355172 0.6968204289 0.2500000000 0.7370911211 5.7400871591 1.8056307136 35.1130328570 0.4077014455 0.2500000000 0.7677570892 10.3453791952 5.4168921407 36.4307318159 0.7314356395 0.7500000000 0.7967346068 3.6867692893 5.4168921407 36.6079083181 0.2636221789 0.7500000000 0.8003563012 -0.1433964103 5.4168921407 38.9067542977 -0.0051981021 0.7500000000 0.8504625722 7.1677060786 5.4168921407 39.5561241588 0.5085632654 0.7500000000 0.8649330848 -0.0836198976 1.8056307136 41.5462640115 -0.0006673258 0.2500000000 0.9081622259 7.0229536585 1.8056307136 42.1218809436 0.4987145406 0.2500000000 0.9210128464 10.7816996805 1.8056307136 44.4372290939 0.7630952463 0.2500000000 0.9717661717 3.2766967832 1.8056307136 44.4479252606 0.2357931248 0.2500000000 0.9717168154 -- max. stress : 0.0000074159 -- -- force acting on the unit cell -- a_vector 0.0000306955 0.0000000000 0.0000095572 b_vector -0.0000000000 -0.0000535618 0.0000000000 c_vector 0.0000304980 -0.0000000000 -0.0000260057 !** WARNING dx dot dg is negative for history 4 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0000513949 -0.0000000000 0.0000046580 b_vector -0.0000000000 -0.0004052083 -0.0000000000 c_vector 0.0000121864 0.0000000000 -0.0030981810 max: 0.0030981810 -- new lattice -- a_vector 14.2328917733 -0.0000000000 -0.0245620918 b_vector -0.0000000000 7.2221176460 -0.0000000000 c_vector -0.0816053420 0.0000000000 45.7445077335 -- new cps and pos -- 4.2936672550 5.4165882345 12.0191905205 0.3031795711 0.7500000000 0.2629088789 8.4111689622 5.4165882345 10.6092895360 0.5922985545 0.7500000000 0.2322429108 3.8058599347 1.8055294115 9.2916788468 0.2685643605 0.2500000000 0.2032653932 10.4644938397 1.8055294115 9.1145157443 0.7363778211 0.2500000000 0.1996436988 0.0617809714 1.8055294115 6.8403883470 0.0051981021 0.2500000000 0.1495374278 6.9835436748 1.8055294115 6.1664988332 0.4914367346 0.2500000000 0.1350669152 0.0020035227 5.4165882345 4.2010573761 0.0006673258 0.7500000000 0.0918377741 7.1282959176 5.4165882345 3.6009158396 0.5012854594 0.7500000000 0.0789871536 3.3695356892 5.4165882345 1.2857237008 0.2369047537 0.7500000000 0.0282338283 10.8745656878 5.4165882345 1.2750298374 0.7642068752 0.7500000000 0.0282831846 9.8576191763 1.8055294115 33.7007551213 0.6968204289 0.2500000000 0.7370911211 5.7401174691 1.8055294115 35.1106561057 0.4077014455 0.2500000000 0.7677570892 10.3454264966 5.4165882345 36.4282667949 0.7314356395 0.7500000000 0.7967346068 3.6867925916 5.4165882345 36.6054298974 0.2636221789 0.7500000000 0.8003563012 -0.1433863134 5.4165882345 38.9041193866 -0.0051981021 0.7500000000 0.8504625722 7.1677427565 5.4165882345 39.5534468085 0.5085632654 0.7500000000 0.8649330848 -0.0836088646 1.8055294115 41.5434503575 -0.0006673258 0.2500000000 0.9081622259 7.0229905137 1.8055294115 42.1190298022 0.4987145406 0.2500000000 0.9210128464 10.7817507420 1.8055294115 44.4342219409 0.7630952463 0.2500000000 0.9717661717 3.2767207435 1.8055294115 44.4449158043 0.2357931248 0.2500000000 0.9717168154 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4415 0.0000 0.0002 14.2329 -0.0000 -0.0816 0.0000 0.8700 0.0000 -0.0000 7.2221 0.0000 0.0008 -0.0000 0.1374 -0.0246 -0.0000 45.7445 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.23291 a2= 7.22212 a3= 45.74458 a.u. a = 90.00000 b = 90.20109 g = 90.00000 deg. axis angle 19.16232 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4415 0.0000 0.0002 14.2329 -0.0000 -0.0816 0.0000 0.8700 0.0000 -0.0000 7.2221 0.0000 0.0008 -0.0000 0.1374 -0.0246 -0.0000 45.7445 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.293667255 5.416588234 12.019190520 0.000000000 2 8.411168962 5.416588234 10.609289536 0.000000000 3 3.805859935 1.805529411 9.291678847 0.000000000 4 10.464493840 1.805529411 9.114515744 0.000000000 5 0.061780971 1.805529411 6.840388347 0.000000000 6 6.983543675 1.805529411 6.166498833 0.000000000 7 0.002003523 5.416588234 4.201057376 0.000000000 8 7.128295918 5.416588234 3.600915840 0.000000000 9 3.369535689 5.416588234 1.285723701 0.000000000 10 10.874565688 5.416588234 1.275029837 0.000000000 11 9.857619176 1.805529411 33.700755121 0.000000000 12 5.740117469 1.805529411 35.110656106 0.000000000 13 10.345426497 5.416588234 36.428266795 0.000000000 14 3.686792592 5.416588234 36.605429897 0.000000000 15 -0.143386313 5.416588234 38.904119387 0.000000000 16 7.167742757 5.416588234 39.553446809 0.000000000 17 -0.083608865 1.805529411 41.543450357 0.000000000 18 7.022990514 1.805529411 42.119029802 0.000000000 19 10.781750742 1.805529411 44.434221941 0.000000000 20 3.276720744 1.805529411 44.444915804 0.000000000 === Symmetrized internal coordinates === 1 0.303179571 0.750000000 0.262908879 2 0.592298555 0.750000000 0.232242911 3 0.268564360 0.250000000 0.203265393 4 0.736377821 0.250000000 0.199643699 5 0.005198102 0.250000000 0.149537428 6 0.491436735 0.250000000 0.135066915 7 0.000667326 0.750000000 0.091837774 8 0.501285459 0.750000000 0.078987154 9 0.236904754 0.750000000 0.028233828 10 0.764206875 0.750000000 0.028283185 11 0.696820429 0.250000000 0.737091121 12 0.407701445 0.250000000 0.767757089 13 0.731435640 0.750000000 0.796734607 14 0.263622179 0.750000000 0.800356301 15 -0.005198102 0.750000000 0.850462572 16 0.508563265 0.750000000 0.864933085 17 -0.000667326 0.250000000 0.908162226 18 0.498714541 0.250000000 0.921012846 19 0.763095246 0.250000000 0.971766172 20 0.235793125 0.250000000 0.971716815 === Lattice parameters === a ,b ,c = 14.23291297 7.22211765 45.74458052 Bohr alpha,beta,gamma = 90.00000000 90.20108878 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 3.6111 0.0000 1.0000 0.0000 0.5000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 3.6111 -0.0000 -1.0000 -0.0000 0.5000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 59 KNXP,KNYP,KNZP = 19 10 59 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 59 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5097 40623 40623 !pwBS kgp_reduced = 40623 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40623 !kgp = 40623 !kgp_reduced = 40623 !|| ista_kngp, iend_kngp = 1, 2032, mp_kngp = 2032, kngp = 40623 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 791 n_rGpv = 19 10 59 mmdim = 38 20 118 !pwBS: g_list size = 38 20 118 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 155650240 148171328 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 148171520 131663040 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3262 0.0685 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1087 0.0685 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5111 5111 6325 !# JJT(=sum(iba)) = 10167 MEAN GRV = 3.99916147 !# pwbs kg_gamma = 0 ! iba( 1) = 5056, nbase( 5056, 1) = 6325 ! iba( 2) = 5111, nbase( 5111, 2) = 5737 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2032, mp_kgpm = 2032, kgpm = 40623 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5056 <> !|| ik = 2 iba( 2) = 5111 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002030553568 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2030553568D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40623 newldg = 13507 Ewald sum = 0.207010851981D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 17 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.91400 1 1 2 8 m_XC_cal_potential 0.08900 4 2 3 15 m_ES_Vnonlocal_W 0.04100 8 3 4 11 betar_dot_Psi 0.03500 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03100 42 5 6 2 m_PP_vanderbilt_type 0.01900 2 6 7 26 m_Force_term_drv_of_flmt 0.01500 1 7 8 4 m_PP_local_part 0.01300 1 8 9 16 evolve_WFs_in_subspace 0.01200 2 9 10 12 energy_eigen_values 0.01000 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00600 4 12 13 23 m_CD_hardpart 0.00100 1 13 14 25 m_CD_mix_pulay 0.00100 1 14 15 9 m_ESlhxc_potential 0.00100 2 15 16 27 m_Force_term_drv_of_vlhxcQ 0.00100 1 16 17 30 m_CD_wd_chgq 0.00100 1 17 <> ---- iteration(total, unitcell, ionic, elelctronic) = 5979 155 1 1 ---- TOTAL ENERGY FOR 5979 -TH ITER= -48.365820447880 edel = 0.302393D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.387173341730 HA= 212.416444807455 XC= -21.943495779411 LO= -514.908065801820 NL= 17.671271003132 EW= 207.010851981034 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 624, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 5979) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06100 23.46 6 1 2 17 decide_correction_vector 0.05600 21.54 6 2 3 13 m_ES_WF_in_Rspace(1) 0.03900 15.00 54 3 4 20 prepare_Hloc_phi 0.03900 15.00 6 4 5 15 m_ES_Vnonlocal_W 0.03700 14.23 8 5 6 11 betar_dot_Psi 0.02400 9.23 10 6 7 8 m_XC_cal_potential 0.02400 9.23 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.77 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.62 6 9 10 22 m_CD_softpart 0.00800 3.08 1 10 Total cputime of ( 5979 )-th iteration 0.26000 / 1299.516 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5980 155 1 2 ---- TOTAL ENERGY FOR 5980 -TH ITER= -75.969051292830 edel = -0.276032D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.753193511158 HA= 303.466355177085 XC= -24.263235710892 LO= -615.664771244834 NL= 20.728554993619 EW= 207.010851981034 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 39, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5981 155 1 3 ---- TOTAL ENERGY FOR 5981 -TH ITER= -77.631177666321 edel = -0.166213D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.634578533512 HA= 302.578590857464 XC= -24.362876798648 LO= -614.106226002846 NL= 19.613903763163 EW= 207.010851981034 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5982 155 1 4 ---- TOTAL ENERGY FOR 5982 -TH ITER= -78.171614995593 edel = -0.540437D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.230203162420 HA= 296.581783224536 XC= -24.271092690902 LO= -607.633845849913 NL= 18.910485177232 EW= 207.010851981034 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5983 155 1 5 ---- TOTAL ENERGY FOR 5983 -TH ITER= -78.431119775744 edel = -0.259505D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.358132112474 HA= 292.698312777870 XC= -23.966696272852 LO= -602.219997724015 NL= 17.688277349743 EW= 207.010851981034 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5984 155 1 6 ---- TOTAL ENERGY FOR 5984 -TH ITER= -78.465049358512 edel = -0.339296D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.301971124540 HA= 291.994306927783 XC= -23.947138347077 LO= -601.411419995612 NL= 17.586378950821 EW= 207.010851981034 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5985 155 1 7 ---- TOTAL ENERGY FOR 5985 -TH ITER= -78.508523554948 edel = -0.434742D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.308569075413 HA= 290.565447794564 XC= -23.949523123092 LO= -599.931441876172 NL= 17.487572593304 EW= 207.010851981034 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5986 155 1 8 ---- TOTAL ENERGY FOR 5986 -TH ITER= -78.518753449033 edel = -0.102299D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.289312950117 HA= 290.171390218277 XC= -23.942106526950 LO= -599.515056981989 NL= 17.466854910479 EW= 207.010851981034 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5987 155 1 9 ---- TOTAL ENERGY FOR 5987 -TH ITER= -78.561219277291 edel = -0.424658D-01 : SOLVER = SUBMAT + RMM3 KI= 30.208022470170 HA= 287.894750158497 XC= -23.912912194953 LO= -597.211405530822 NL= 17.449473838784 EW= 207.010851981034 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 246, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 5987) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03200 19.88 8 1 2 11 betar_dot_Psi 0.02800 17.39 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02600 16.15 36 3 4 8 m_XC_cal_potential 0.02400 14.91 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.32 2 5 6 10 modified_gram_schmidt 0.01100 6.83 2 6 7 22 m_CD_softpart 0.00700 4.35 1 7 8 12 energy_eigen_values 0.00400 2.48 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 5987 )-th iteration 0.16100 / 1301.510 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5988 155 1 10 ---- TOTAL ENERGY FOR 5988 -TH ITER= -78.580130136203 edel = -0.189109D-01 : SOLVER = SUBMAT + RMM3 KI= 30.131864862038 HA= 286.044102549074 XC= -23.885009906250 LO= -595.288243739629 NL= 17.406304117531 EW= 207.010851981034 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 236, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5989 155 1 11 ---- TOTAL ENERGY FOR 5989 -TH ITER= -78.590415959106 edel = -0.102858D-01 : SOLVER = SUBMAT + RMM3 KI= 30.129555421757 HA= 285.688646172783 XC= -23.883291688303 LO= -594.947560760378 NL= 17.411382914002 EW= 207.010851981034 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2844, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5990 155 1 12 ---- TOTAL ENERGY FOR 5990 -TH ITER= -78.599644332402 edel = -0.922837D-02 : SOLVER = SUBMAT + RMM3 KI= 30.103037849400 HA= 284.263950469138 XC= -23.872791078909 LO= -593.501442715068 NL= 17.396749162003 EW= 207.010851981034 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3028, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5991 155 1 13 ---- TOTAL ENERGY FOR 5991 -TH ITER= -78.603363235766 edel = -0.371890D-02 : SOLVER = SUBMAT + RMM3 KI= 30.074348625148 HA= 283.317964378833 XC= -23.861524529058 LO= -592.533331541893 NL= 17.388327850169 EW= 207.010851981034 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3799, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5992 155 1 14 ---- TOTAL ENERGY FOR 5992 -TH ITER= -78.603685739931 edel = -0.322504D-03 : SOLVER = SUBMAT + RMM3 KI= 30.071514234972 HA= 282.896817966039 XC= -23.858713535398 LO= -592.109883348783 NL= 17.385726962205 EW= 207.010851981034 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3003, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5993 155 1 15 ---- TOTAL ENERGY FOR 5993 -TH ITER= -78.604926986786 edel = -0.124125D-02 : SOLVER = SUBMAT + RMM3 KI= 30.048919828509 HA= 282.785785775460 XC= -23.850235956494 LO= -591.972104185488 NL= 17.371855570194 EW= 207.010851981034 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2547, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 5994 155 1 16 ---- TOTAL ENERGY FOR 5994 -TH ITER= -78.604960989917 edel = -0.340031D-04 : SOLVER = SUBMAT + RMM3 KI= 30.040975338628 HA= 282.801907722711 XC= -23.847752300081 LO= -591.980709820768 NL= 17.369766088559 EW= 207.010851981034 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5995 155 1 17 ---- TOTAL ENERGY FOR 5995 -TH ITER= -78.605091621557 edel = -0.130632D-03 : SOLVER = SUBMAT + RMM3 KI= 30.036429185430 HA= 282.732915116989 XC= -23.846429777783 LO= -591.906960706644 NL= 17.368102579417 EW= 207.010851981034 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5996 155 1 18 ---- TOTAL ENERGY FOR 5996 -TH ITER= -78.605107156177 edel = -0.155346D-04 : SOLVER = SUBMAT + RMM3 KI= 30.035866477120 HA= 282.756064197454 XC= -23.846289094762 LO= -591.929918291909 NL= 17.368317574887 EW= 207.010851981034 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5997 155 1 19 ---- TOTAL ENERGY FOR 5997 -TH ITER= -78.605141726488 edel = -0.345703D-04 : SOLVER = SUBMAT + RMM3 KI= 30.034124645900 HA= 282.653406010488 XC= -23.845364995790 LO= -591.826023420142 NL= 17.367864052022 EW= 207.010851981034 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 5998 155 1 20 ---- TOTAL ENERGY FOR 5998 -TH ITER= -78.605146036068 edel = -0.430958D-05 : SOLVER = SUBMAT + RMM3 KI= 30.033314441051 HA= 282.612577614486 XC= -23.845087449860 LO= -591.784343367872 NL= 17.367540745092 EW= 207.010851981034 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 5998) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03500 20.35 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03200 18.60 36 2 3 11 betar_dot_Psi 0.03100 18.02 10 3 4 8 m_XC_cal_potential 0.02400 13.95 2 4 5 16 evolve_WFs_in_subspace 0.01500 8.72 2 5 6 10 modified_gram_schmidt 0.00700 4.07 2 6 7 22 m_CD_softpart 0.00700 4.07 1 7 8 12 energy_eigen_values 0.00500 2.91 2 8 9 23 m_CD_hardpart 0.00100 0.58 1 9 10 25 m_CD_mix_pulay 0.00100 0.58 1 10 Total cputime of ( 5998 )-th iteration 0.17200 / 1303.289 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 5999 155 1 21 ---- TOTAL ENERGY FOR 5999 -TH ITER= -78.605151129978 edel = -0.509391D-05 : SOLVER = SUBMAT + RMM3 KI= 30.033903304085 HA= 282.618762922132 XC= -23.845295824870 LO= -591.791245312481 NL= 17.367871800122 EW= 207.010851981034 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 5999) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 20.50 8 1 2 11 betar_dot_Psi 0.02600 16.15 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02500 15.53 36 3 4 8 m_XC_cal_potential 0.02400 14.91 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.32 2 5 6 10 modified_gram_schmidt 0.01100 6.83 2 6 7 22 m_CD_softpart 0.00700 4.35 1 7 8 12 energy_eigen_values 0.00400 2.48 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 10 25 m_CD_mix_pulay 0.00100 0.62 1 10 Total cputime of ( 5999 )-th iteration 0.16100 / 1303.450 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6000 155 1 22 ---- TOTAL ENERGY FOR 6000 -TH ITER= -78.605152348181 edel = -0.121820D-05 : SOLVER = SUBMAT + RMM3 KI= 30.034272409833 HA= 282.625524346790 XC= -23.845422932653 LO= -591.798452840779 NL= 17.368074687593 EW= 207.010851981034 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6001 155 1 23 ---- TOTAL ENERGY FOR 6001 -TH ITER= -78.605152883383 edel = -0.535202D-06 : SOLVER = SUBMAT + RMM3 KI= 30.034125002576 HA= 282.625357032092 XC= -23.845361767949 LO= -591.798102740599 NL= 17.367977609463 EW= 207.010851981034 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6002 155 1 24 ---- TOTAL ENERGY FOR 6002 -TH ITER= -78.605153217589 edel = -0.334206D-06 : SOLVER = SUBMAT + RMM3 KI= 30.034149103332 HA= 282.631981263985 XC= -23.845374397841 LO= -591.804747787824 NL= 17.367986619724 EW= 207.010851981034 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6003 155 1 25 ---- TOTAL ENERGY FOR 6003 -TH ITER= -78.605153361840 edel = -0.144250D-06 : SOLVER = SUBMAT + RMM3 KI= 30.034031689322 HA= 282.629860391782 XC= -23.845323822389 LO= -591.802491037595 NL= 17.367917436006 EW= 207.010851981034 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6004 155 1 26 ---- TOTAL ENERGY FOR 6004 -TH ITER= -78.605153435290 edel = -0.734502D-07 : SOLVER = SUBMAT + RMM3 KI= 30.033965925262 HA= 282.629540519433 XC= -23.845300216487 LO= -591.802082859256 NL= 17.367871214724 EW= 207.010851981034 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 6004) >> no id subroutine name time(sec) r(%) count no(2) 1 13 m_ES_WF_in_Rspace(1) 0.03800 22.62 36 1 2 15 m_ES_Vnonlocal_W 0.03600 21.43 8 2 3 11 betar_dot_Psi 0.02600 15.48 10 3 4 8 m_XC_cal_potential 0.02400 14.29 2 4 5 16 evolve_WFs_in_subspace 0.01500 8.93 2 5 6 22 m_CD_softpart 0.01100 6.55 1 6 7 10 modified_gram_schmidt 0.00800 4.76 2 7 8 12 energy_eigen_values 0.00700 4.17 2 8 9 23 m_CD_hardpart 0.00100 0.60 1 9 10 25 m_CD_mix_pulay 0.00100 0.60 1 10 Total cputime of ( 6004 )-th iteration 0.16800 / 1304.264 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6005 155 1 27 ---- TOTAL ENERGY FOR 6005 -TH ITER= -78.605153473212 edel = -0.379226D-07 : SOLVER = SUBMAT + RMM3 KI= 30.033948291738 HA= 282.629307558315 XC= -23.845292316290 LO= -591.801833727216 NL= 17.367864739208 EW= 207.010851981034 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 6005) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03200 19.88 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02700 16.77 36 2 3 11 betar_dot_Psi 0.02600 16.15 10 3 4 8 m_XC_cal_potential 0.02400 14.91 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.32 2 5 6 10 modified_gram_schmidt 0.01300 8.07 2 6 7 22 m_CD_softpart 0.00700 4.35 1 7 8 12 energy_eigen_values 0.00400 2.48 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 10 25 m_CD_mix_pulay 0.00100 0.62 1 10 Total cputime of ( 6005 )-th iteration 0.16100 / 1304.425 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6006 155 1 28 ---- TOTAL ENERGY FOR 6006 -TH ITER= -78.605153495994 edel = -0.227816D-07 : SOLVER = SUBMAT + RMM3 KI= 30.033974251781 HA= 282.629113448912 XC= -23.845301752328 LO= -591.801685237666 NL= 17.367893812272 EW= 207.010851981034 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6007 155 1 29 ---- TOTAL ENERGY FOR 6007 -TH ITER= -78.605153508803 edel = -0.128087D-07 : SOLVER = SUBMAT + RMM3 KI= 30.033967956554 HA= 282.629239574793 XC= -23.845298987744 LO= -591.801803712198 NL= 17.367889678760 EW= 207.010851981034 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6008 155 1 30 ---- TOTAL ENERGY FOR 6008 -TH ITER= -78.605153522097 edel = -0.132947D-07 : SOLVER = SUBMAT + RMM3 KI= 30.033969317199 HA= 282.629415781284 XC= -23.845299301751 LO= -591.801983057087 NL= 17.367891757224 EW= 207.010851981034 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6009 155 1 31 ---- TOTAL ENERGY FOR 6009 -TH ITER= -78.605153520120 edel = 0.197723D-08 : SOLVER = SUBMAT + RMM3 KI= 30.033975834410 HA= 282.629413616864 XC= -23.845301510554 LO= -591.801989193029 NL= 17.367895751156 EW= 207.010851981034 PC= 0.000000000000 EN= 0.000000000000 edeltb = 0.1977D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 6009 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 2 8.411169 5.416588 10.609290 0.000040 0.000000 0.001003 0.001004 !forc 2 12 5.740117 1.805529 35.110656 -0.000040 0.000000 -0.001003 0.001004 !forc 3 11 9.857619 1.805529 33.700755 -0.000025 0.000000 -0.000977 0.000978 !forc 4 1 4.293667 5.416588 12.019191 0.000025 0.000000 0.000977 0.000978 !forc 5 4 10.464494 1.805529 9.114516 0.000049 0.000000 0.000794 0.000796 !forc 6 14 3.686793 5.416588 36.605430 -0.000049 0.000000 -0.000794 0.000796 !forc 7 13 10.345426 5.416588 36.428267 0.000002 0.000000 -0.000712 0.000712 !forc 8 3 3.805860 1.805529 9.291679 -0.000002 0.000000 0.000712 0.000712 !forc 9 5 0.061781 1.805529 6.840388 -0.000030 0.000000 0.000625 0.000626 !forc 10 15 -0.143386 5.416588 38.904119 0.000030 0.000000 -0.000625 0.000626 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 40623 newldg = 13507 Ewald sum = 0.206798578651D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 6009) >> no id subroutine name time(sec) r(%) count no(2) 1 8 m_XC_cal_potential 0.04100 18.55 3 1 2 15 m_ES_Vnonlocal_W 0.03300 14.93 8 2 3 13 m_ES_WF_in_Rspace(1) 0.03100 14.03 42 3 4 11 betar_dot_Psi 0.02900 13.12 12 4 5 26 m_Force_term_drv_of_flmt 0.02300 10.41 1 5 6 10 modified_gram_schmidt 0.01700 7.69 4 6 7 16 evolve_WFs_in_subspace 0.01500 6.79 2 7 8 12 energy_eigen_values 0.00900 4.07 4 8 9 22 m_CD_softpart 0.00700 3.17 1 9 10 25 m_CD_mix_pulay 0.00200 0.90 1 10 Total cputime of ( 6009 )-th iteration 0.22100 / 1305.129 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6010 155 2 1 ---- TOTAL ENERGY FOR 6010 -TH ITER= -78.605180747712 edel = -0.272276D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.030428170342 HA= 282.419104724952 XC= -23.843832756724 LO= -591.376188176450 NL= 17.366728639047 EW= 206.798578651120 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 6010) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06300 24.23 6 1 2 17 decide_correction_vector 0.05500 21.15 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04100 15.77 54 3 4 20 prepare_Hloc_phi 0.03900 15.00 6 4 5 15 m_ES_Vnonlocal_W 0.03500 13.46 8 5 6 11 betar_dot_Psi 0.02400 9.23 10 6 7 8 m_XC_cal_potential 0.02300 8.85 2 7 8 16 evolve_WFs_in_subspace 0.01600 6.15 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.62 6 9 10 22 m_CD_softpart 0.00800 3.08 1 10 Total cputime of ( 6010 )-th iteration 0.26000 / 1305.389 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6011 155 2 2 ---- TOTAL ENERGY FOR 6011 -TH ITER= -78.605180822753 edel = -0.750408D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.030321423773 HA= 282.409791844411 XC= -23.843798043211 LO= -591.366945264299 NL= 17.366870565454 EW= 206.798578651120 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6012 155 2 3 ---- TOTAL ENERGY FOR 6012 -TH ITER= -78.605180925322 edel = -0.102570D-06 : SOLVER = SUBMAT + RMM3 KI= 30.030380237003 HA= 282.411982307297 XC= -23.843823547153 LO= -591.369216204354 NL= 17.366917630765 EW= 206.798578651120 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 6012) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03500 21.88 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03000 18.75 36 2 3 8 m_XC_cal_potential 0.02400 15.00 2 3 4 11 betar_dot_Psi 0.02300 14.37 10 4 5 16 evolve_WFs_in_subspace 0.01400 8.75 2 5 6 10 modified_gram_schmidt 0.01300 8.12 2 6 7 22 m_CD_softpart 0.00700 4.38 1 7 8 12 energy_eigen_values 0.00600 3.75 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 6012 )-th iteration 0.16000 / 1305.809 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6013 155 2 4 ---- TOTAL ENERGY FOR 6013 -TH ITER= -78.605181002123 edel = -0.768008D-07 : SOLVER = SUBMAT + RMM3 KI= 30.030432400875 HA= 282.414734801555 XC= -23.843842181763 LO= -591.372026697339 NL= 17.366942023429 EW= 206.798578651120 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6014 155 2 5 ---- TOTAL ENERGY FOR 6014 -TH ITER= -78.605181056328 edel = -0.542046D-07 : SOLVER = SUBMAT + RMM3 KI= 30.030515636946 HA= 282.420079699976 XC= -23.843873457375 LO= -591.377481003677 NL= 17.366999416682 EW= 206.798578651120 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6015 155 2 6 ---- TOTAL ENERGY FOR 6015 -TH ITER= -78.605181058784 edel = -0.245620D-08 : SOLVER = SUBMAT + RMM3 KI= 30.030513060270 HA= 282.419982474508 XC= -23.843871395407 LO= -591.377384424809 NL= 17.367000575533 EW= 206.798578651120 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6016 155 2 7 ---- TOTAL ENERGY FOR 6016 -TH ITER= -78.605181059038 edel = -0.254317D-09 : SOLVER = SUBMAT + RMM3 KI= 30.030515759387 HA= 282.420087913242 XC= -23.843871908197 LO= -591.377498838768 NL= 17.367007364178 EW= 206.798578651120 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.2543D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.945605775709D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 6016 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 2 8.411309 5.416588 10.612801 0.000061 0.000000 0.000944 0.000946 !forc 2 12 5.739978 1.805529 35.107144 -0.000061 0.000000 -0.000944 0.000946 !forc 3 11 9.857532 1.805529 33.697335 -0.000001 0.000000 -0.000921 0.000921 !forc 4 1 4.293754 5.416588 12.022611 0.000001 0.000000 0.000921 0.000921 !forc 5 4 10.464664 1.805529 9.117295 -0.000006 0.000000 0.000764 0.000764 !forc 6 14 3.686622 5.416588 36.602650 0.000006 0.000000 -0.000764 0.000764 !forc 7 13 10.345435 5.416588 36.425774 -0.000032 0.000000 -0.000718 0.000719 !forc 8 3 3.805851 1.805529 9.294172 0.000032 0.000000 0.000718 0.000719 !forc 9 5 0.061676 1.805529 6.842576 -0.000020 0.000000 0.000573 0.000573 !forc 10 15 -0.143281 5.416588 38.901932 0.000020 0.000000 -0.000573 0.000573 STRESS TENSOR KI 0.0042337074 0.0000000000 0.0000096256 0.0000000000 0.0042372497 -0.0000000000 0.0000096256 -0.0000000000 0.0043021767 STRESS TENSOR G1 -0.0004200946 -0.0000000000 -0.0000044747 -0.0000000000 -0.0004183686 0.0000000000 -0.0000044747 0.0000000000 -0.0004303465 STRESS TENSOR G2 0.0002976596 0.0000000000 0.0000029674 0.0000000000 0.0002975451 -0.0000000000 0.0000029674 -0.0000000000 0.0003038657 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014310830 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014310830 0.0000000000 -0.0000000000 0.0000000000 -0.0014310830 STRESS TENSOR XC -0.0015535180 -0.0000000000 -0.0000015073 -0.0000000000 -0.0015519065 0.0000000000 -0.0000015073 0.0000000000 -0.0015575638 STRESS TENSOR LO -0.1213664462 -0.0000000000 0.0011063355 -0.0000000000 -0.1232604157 -0.0000000000 0.0011063355 -0.0000000000 0.1169556922 STRESS TENSOR HA 0.0585595593 0.0000000000 -0.0003727172 0.0000000000 0.0593522205 0.0000000000 -0.0003727172 0.0000000000 -0.0578495649 STRESS TENSOR NL 0.0051808653 0.0000000000 -0.0000516799 0.0000000000 0.0051830090 -0.0000000000 -0.0000516799 -0.0000000000 0.0051486138 STRESS TENSOR EW 0.0549478461 0.0000000000 -0.0006894432 0.0000000000 0.0560323044 0.0000000000 -0.0006894432 0.0000000000 -0.0670004546 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000020139 -0.0000000000 0.0000006135 -0.0000000000 -0.0000075386 0.0000000000 0.0000006135 0.0000000000 -0.0000011007 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000020139 -0.0000000000 0.0000006135 -0.0000000000 -0.0000075386 0.0000000000 0.0000006135 0.0000000000 -0.0000011007 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.29375431 5.41658823 12.02261091 0.3031861 0.7500000 0.2629837 !ion 2 8.41130877 5.41658823 10.61280126 0.5923088 0.7500000 0.2323197 !ion 3 3.80585141 1.80552941 9.29417184 0.2685641 0.2500000 0.2033199 !ion 4 10.46466423 1.80552941 9.11729546 0.7363901 0.2500000 0.1997045 !ion 5 0.06167613 1.80552941 6.84257563 0.0051910 0.2500000 0.1495852 !ion 6 6.98357477 1.80552941 6.16840800 0.4914392 0.2500000 0.1351087 !ion 7 0.00187490 5.41658823 4.20223616 0.0006584 0.7500000 0.0918635 !ion 8 7.12832030 5.41658823 3.60178651 0.5012873 0.7500000 0.0790062 !ion 9 3.36942873 5.41658823 1.28630269 0.2368973 0.7500000 0.0282465 !ion 10 10.87455899 5.41658823 1.27548284 0.7642065 0.7500000 0.0282931 !ion 11 9.85753212 1.80552941 33.69733473 0.6968139 0.2500000 0.7370163 !ion 12 5.73997766 1.80552941 35.10714439 0.4076912 0.2500000 0.7676803 !ion 13 10.34543502 5.41658823 36.42577380 0.7314359 0.7500000 0.7966801 !ion 14 3.68662220 5.41658823 36.60265018 0.2636099 0.7500000 0.8002955 !ion 15 -0.14328147 5.41658823 38.90193210 -0.0051910 0.7500000 0.8504148 !ion 16 7.16771166 5.41658823 39.55153765 0.5085608 0.7500000 0.8648913 !ion 17 -0.08348024 1.80552941 41.54227158 -0.0006584 0.2500000 0.9081365 !ion 18 7.02296613 1.80552941 42.11815913 0.4987127 0.2500000 0.9209938 !ion 19 10.78185770 1.80552941 44.43364295 0.7631027 0.2500000 0.9717535 !ion 20 3.27672744 1.80552941 44.44446281 0.2357935 0.2500000 0.9717069 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05706953 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.006434 0.017327 0.024409 0.071488 0.082919 0.099403 ik = 2 0.030291 0.043260 0.049809 0.098648 0.099866 0.129982 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.03200 8 2 3 11 betar_dot_Psi 0.02600 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02500 36 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01500 2 6 7 10 modified_gram_schmidt 0.01300 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00400 2 9 10 23 m_CD_hardpart 0.00100 1 10 11 28 m_Force_term_Elocal_and_Epc 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303186 0.750000 0.262984 4.2938 5.4166 12.0226 1 1 1 !** 2 0.592309 0.750000 0.232320 8.4113 5.4166 10.6128 1 1 1 !** 3 0.268564 0.250000 0.203320 3.8059 1.8055 9.2942 1 1 1 !** 4 0.736390 0.250000 0.199704 10.4647 1.8055 9.1173 1 1 1 !** 5 0.005191 0.250000 0.149585 0.0617 1.8055 6.8426 1 1 1 !** 6 0.491439 0.250000 0.135109 6.9836 1.8055 6.1684 1 1 1 !** 7 0.000658 0.750000 0.091864 0.0019 5.4166 4.2022 1 1 1 !** 8 0.501287 0.750000 0.079006 7.1283 5.4166 3.6018 1 1 1 !** 9 0.236897 0.750000 0.028246 3.3694 5.4166 1.2863 1 1 1 !** 10 0.764206 0.750000 0.028293 10.8746 5.4166 1.2755 1 1 1 !** 11 0.696814 0.250000 0.737016 9.8575 1.8055 33.6973 1 1 1 !** 12 0.407691 0.250000 0.767680 5.7400 1.8055 35.1071 1 1 1 !** 13 0.731436 0.750000 0.796680 10.3454 5.4166 36.4258 1 1 1 !** 14 0.263610 0.750000 0.800296 3.6866 5.4166 36.6027 1 1 1 !** 15 -0.005191 0.750000 0.850415 -0.1433 5.4166 38.9019 1 1 1 !** 16 0.508561 0.750000 0.864891 7.1677 5.4166 39.5515 1 1 1 !** 17 -0.000658 0.250000 0.908136 -0.0835 1.8055 41.5423 1 1 1 !** 18 0.498713 0.250000 0.920994 7.0230 1.8055 42.1182 1 1 1 !** 19 0.763103 0.250000 0.971754 10.7819 1.8055 44.4336 1 1 1 !** 20 0.235794 0.250000 0.971707 3.2767 1.8055 44.4445 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2328917733 -0.0000000000 -0.0245620918 b_vector -0.0000000000 7.2221176460 -0.0000000000 c_vector -0.0816053420 0.0000000000 45.7445077335 -- stress tensor obtained from iteration_unit_cell 155 -- 0.0000020139 -0.0000000000 0.0000006135 -0.0000000000 -0.0000075386 0.0000000000 0.0000006135 0.0000000000 -0.0000011007 -- current cps and pos -- 4.2937543082 5.4165882345 12.0226109069 0.3031861162 0.7500000000 0.2629836540 8.4113087719 5.4165882345 10.6128012559 0.5923088177 0.7500000000 0.2323196844 3.8058514115 1.8055294115 9.2941718411 0.2685640741 0.2500000000 0.2033198912 10.4646642298 1.8055294115 9.1172954619 0.7363901411 0.2500000000 0.1997044716 0.0616761317 1.8055294115 6.8425756320 0.0051910102 0.2500000000 0.1495852393 6.9835747750 1.8055294115 6.1684079956 0.4914391590 0.2500000000 0.1351086518 0.0018748957 5.4165882345 4.2022361556 0.0006584362 0.7500000000 0.0918635381 7.1283202997 5.4165882345 3.6017865093 0.5012872816 0.7500000000 0.0790061879 3.3694287318 5.4165882345 1.2863026917 0.2368973115 0.7500000000 0.0282464814 10.8745589944 5.4165882345 1.2754828362 0.7642064617 0.7500000000 0.0282930872 9.8575321231 1.8055294115 33.6973347348 0.6968138838 0.2500000000 0.7370163460 5.7399776594 1.8055294115 35.1071443858 0.4076911823 0.2500000000 0.7676803156 10.3454350198 5.4165882345 36.4257738006 0.7314359259 0.7500000000 0.7966801088 3.6866222015 5.4165882345 36.6026501798 0.2636098589 0.7500000000 0.8002955284 -0.1432814737 5.4165882345 38.9019321016 -0.0051910102 0.7500000000 0.8504147607 7.1677116563 5.4165882345 39.5515376462 0.5085608410 0.7500000000 0.8648913482 -0.0834802377 1.8055294115 41.5422715779 -0.0006584362 0.2500000000 0.9081364619 7.0229661316 1.8055294115 42.1181591325 0.4987127184 0.2500000000 0.9209938121 10.7818576995 1.8055294115 44.4336429500 0.7631026885 0.2500000000 0.9717535186 3.2767274369 1.8055294115 44.4444628055 0.2357935383 0.2500000000 0.9717069128 -- max. stress : 0.0000075386 -- -- force acting on the unit cell -- a_vector 0.0000286489 0.0000000000 0.0000087585 b_vector -0.0000000000 -0.0000544448 0.0000000000 c_vector 0.0000278986 -0.0000000000 -0.0000504029 !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0000496457 -0.0000000000 -0.0000059208 b_vector -0.0000000000 -0.0006487332 -0.0000000000 c_vector -0.0000237461 0.0000000000 -0.0055235204 max: 0.0055235204 -- new lattice -- a_vector 14.2329414190 -0.0000000000 -0.0245680126 b_vector -0.0000000000 7.2214689128 -0.0000000000 c_vector -0.0816290881 0.0000000000 45.7389842132 -- new cps and pos -- 4.2937631152 5.4161016846 12.0211565162 0.3031861162 0.7500000000 0.2629836540 8.4113326608 5.4161016846 10.6115145265 0.5923088177 0.7500000000 0.2323196844 3.8058599164 1.8053672282 9.2930472094 0.2685640741 0.2500000000 0.2033198912 10.4646960462 1.8053672282 9.1161880302 0.7363901411 0.2500000000 0.1997044716 0.0616728373 1.8053672282 6.8417493641 0.0051910102 0.2500000000 0.1495852393 6.9835959645 1.8053672282 6.1676588105 0.4914391590 0.2500000000 0.1351086518 0.0018727470 5.4161016846 4.2017287416 0.0006584362 0.7500000000 0.0918635381 7.1283433104 5.4161016846 3.6013471490 0.5012872816 0.7500000000 0.0790061879 3.3694398220 5.4161016846 1.2861452691 0.2368973115 0.7500000000 0.0282464814 10.8745962621 5.4161016846 1.2753220341 0.7642064617 0.7500000000 0.0282930872 9.8575492156 1.8053672282 33.6932596843 0.6968138838 0.2500000000 0.7370163460 5.7399796701 1.8053672282 35.1029016741 0.4076911823 0.2500000000 0.7676803156 10.3454524144 5.4161016846 36.4213689911 0.7314359259 0.7500000000 0.7966801088 3.6866162847 5.4161016846 36.5982281704 0.2636098589 0.7500000000 0.8002955284 -0.1433019255 5.4161016846 38.8972348490 -0.0051910102 0.7500000000 0.8504147607 7.1677163664 5.4161016846 39.5467573901 0.5085608410 0.7500000000 0.8648913482 -0.0835018351 1.8053672282 41.5372554716 -0.0006584362 0.2500000000 0.9081364619 7.0229690205 1.8053672282 42.1130690516 0.4987127184 0.2500000000 0.9209938121 10.7818725089 1.8053672282 44.4282709315 0.7631026885 0.2500000000 0.9717535186 3.2767160688 1.8053672282 44.4390941665 0.2357935383 0.2500000000 0.9717069128 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4415 0.0000 0.0002 14.2329 -0.0000 -0.0816 0.0000 0.8701 0.0000 -0.0000 7.2215 0.0000 0.0008 -0.0000 0.1374 -0.0246 -0.0000 45.7390 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.23296 a2= 7.22147 a3= 45.73906 a.u. a = 90.00000 b = 90.20115 g = 90.00000 deg. axis angle 19.16417 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4415 0.0000 0.0002 14.2329 -0.0000 -0.0816 0.0000 0.8701 0.0000 -0.0000 7.2215 0.0000 0.0008 -0.0000 0.1374 -0.0246 -0.0000 45.7390 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.293763115 5.416101685 12.021156516 0.000000000 2 8.411332661 5.416101685 10.611514526 0.000000000 3 3.805859916 1.805367228 9.293047209 0.000000000 4 10.464696046 1.805367228 9.116188030 0.000000000 5 0.061672837 1.805367228 6.841749364 0.000000000 6 6.983595964 1.805367228 6.167658810 0.000000000 7 0.001872747 5.416101685 4.201728742 0.000000000 8 7.128343310 5.416101685 3.601347149 0.000000000 9 3.369439822 5.416101685 1.286145269 0.000000000 10 10.874596262 5.416101685 1.275322034 0.000000000 11 9.857549216 1.805367228 33.693259684 0.000000000 12 5.739979670 1.805367228 35.102901674 0.000000000 13 10.345452414 5.416101685 36.421368991 0.000000000 14 3.686616285 5.416101685 36.598228170 0.000000000 15 -0.143301925 5.416101685 38.897234849 0.000000000 16 7.167716366 5.416101685 39.546757390 0.000000000 17 -0.083501835 1.805367228 41.537255472 0.000000000 18 7.022969020 1.805367228 42.113069052 0.000000000 19 10.781872509 1.805367228 44.428270932 0.000000000 20 3.276716069 1.805367228 44.439094167 0.000000000 === Symmetrized internal coordinates === 1 0.303186116 0.750000000 0.262983654 2 0.592308818 0.750000000 0.232319684 3 0.268564074 0.250000000 0.203319891 4 0.736390141 0.250000000 0.199704472 5 0.005191010 0.250000000 0.149585239 6 0.491439159 0.250000000 0.135108652 7 0.000658436 0.750000000 0.091863538 8 0.501287282 0.750000000 0.079006188 9 0.236897311 0.750000000 0.028246481 10 0.764206462 0.750000000 0.028293087 11 0.696813884 0.250000000 0.737016346 12 0.407691182 0.250000000 0.767680316 13 0.731435926 0.750000000 0.796680109 14 0.263609859 0.750000000 0.800295528 15 -0.005191010 0.750000000 0.850414761 16 0.508560841 0.750000000 0.864891348 17 -0.000658436 0.250000000 0.908136462 18 0.498712718 0.250000000 0.920993812 19 0.763102689 0.250000000 0.971753519 20 0.235793538 0.250000000 0.971706913 === Lattice parameters === a ,b ,c = 14.23296262 7.22146891 45.73905705 Bohr alpha,beta,gamma = 90.00000000 90.20115436 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 3.6107 0.0000 1.0000 0.0000 0.5000 -0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 3.6107 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 59 KNXP,KNYP,KNZP = 19 10 59 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 59 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5097 40607 40607 !pwBS kgp_reduced = 40607 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40607 !kgp = 40607 !kgp_reduced = 40607 !|| ista_kngp, iend_kngp = 1, 2031, mp_kngp = 2031, kngp = 40607 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 790 n_rGpv = 19 10 59 mmdim = 38 20 118 !pwBS: g_list size = 38 20 118 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 82152192 157545600 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 159367808 131662720 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3263 0.0685 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1088 0.0685 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5111 5111 6325 !# JJT(=sum(iba)) = 10167 MEAN GRV = 3.99947650 !# pwbs kg_gamma = 0 ! iba( 1) = 5056, nbase( 5056, 1) = 6325 ! iba( 2) = 5111, nbase( 5111, 2) = 5737 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2031, mp_kgpm = 2031, kgpm = 40607 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5056 <> !|| ik = 2 iba( 2) = 5111 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002030974135 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2030974135D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40607 newldg = 13499 Ewald sum = 0.206783298200D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 14 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.87300 1 1 2 8 m_XC_cal_potential 0.08700 4 2 3 11 betar_dot_Psi 0.03200 12 3 4 15 m_ES_Vnonlocal_W 0.03200 8 4 5 13 m_ES_WF_in_Rspace(1) 0.03000 42 5 6 2 m_PP_vanderbilt_type 0.01900 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 16 evolve_WFs_in_subspace 0.01500 2 8 9 10 modified_gram_schmidt 0.01500 4 9 10 4 m_PP_local_part 0.01300 1 10 11 12 energy_eigen_values 0.00900 4 11 12 22 m_CD_softpart 0.00700 1 12 13 23 m_CD_hardpart 0.00100 1 13 14 28 m_Force_term_Elocal_and_Epc 0.00100 1 14 <> ---- iteration(total, unitcell, ionic, elelctronic) = 6017 156 1 1 ---- TOTAL ENERGY FOR 6017 -TH ITER= -48.398734722043 edel = 0.302064D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.351264231463 HA= 212.378837302375 XC= -21.940031818043 LO= -514.628543427733 NL= 17.656440789753 EW= 206.783298200143 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 649, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 6017) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05600 22.31 6 1 2 17 decide_correction_vector 0.05200 20.72 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04100 16.33 54 3 4 20 prepare_Hloc_phi 0.04100 16.33 6 4 5 15 m_ES_Vnonlocal_W 0.03700 14.74 8 5 6 11 betar_dot_Psi 0.02600 10.36 10 6 7 8 m_XC_cal_potential 0.02400 9.56 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.58 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.79 6 9 10 22 m_CD_softpart 0.00700 2.79 1 10 Total cputime of ( 6017 )-th iteration 0.25100 / 1307.785 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6018 156 1 2 ---- TOTAL ENERGY FOR 6018 -TH ITER= -75.984057636954 edel = -0.275853D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.747123011685 HA= 303.033807984866 XC= -24.262225834382 LO= -615.017791301417 NL= 20.731730302152 EW= 206.783298200143 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 14, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6019 156 1 3 ---- TOTAL ENERGY FOR 6019 -TH ITER= -77.630213614471 edel = -0.164616D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.632386207755 HA= 302.432508464985 XC= -24.363447229431 LO= -613.731295301943 NL= 19.616336044020 EW= 206.783298200143 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6020 156 1 4 ---- TOTAL ENERGY FOR 6020 -TH ITER= -78.158616591666 edel = -0.528403D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.235013303270 HA= 296.570192897439 XC= -24.270844776461 LO= -607.382272698842 NL= 18.905996482784 EW= 206.783298200143 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6021 156 1 5 ---- TOTAL ENERGY FOR 6021 -TH ITER= -78.435614973215 edel = -0.276998D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.353240848814 HA= 292.218621623835 XC= -23.964141590703 LO= -601.511684141952 NL= 17.685050086647 EW= 206.783298200143 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6022 156 1 6 ---- TOTAL ENERGY FOR 6022 -TH ITER= -78.469193544083 edel = -0.335786D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.300084376565 HA= 291.566100374106 XC= -23.946248606041 LO= -600.760085879114 NL= 17.587657990257 EW= 206.783298200143 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6023 156 1 7 ---- TOTAL ENERGY FOR 6023 -TH ITER= -78.498485310844 edel = -0.292918D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.310895925698 HA= 290.688805090715 XC= -23.949508949661 LO= -599.818090913628 NL= 17.486115335889 EW= 206.783298200143 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6024 156 1 8 ---- TOTAL ENERGY FOR 6024 -TH ITER= -78.505151401633 edel = -0.666609D-02 : SOLVER = SUBMAT + PKOSUGI KI= 30.301147023241 HA= 290.452499299808 XC= -23.945475240305 LO= -599.569628361954 NL= 17.473007677435 EW= 206.783298200143 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6025 156 1 9 ---- TOTAL ENERGY FOR 6025 -TH ITER= -78.537514141237 edel = -0.323627D-01 : SOLVER = SUBMAT + RMM3 KI= 30.263605600193 HA= 289.135751067170 XC= -23.932589905036 LO= -598.264923631027 NL= 17.477344527321 EW= 206.783298200143 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 6025) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03600 24.16 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02800 18.79 36 2 3 11 betar_dot_Psi 0.02300 15.44 10 3 4 8 m_XC_cal_potential 0.02300 15.44 2 4 5 16 evolve_WFs_in_subspace 0.01400 9.40 2 5 6 22 m_CD_softpart 0.00700 4.70 1 6 7 12 energy_eigen_values 0.00600 4.03 2 7 8 10 modified_gram_schmidt 0.00400 2.68 2 8 9 23 m_CD_hardpart 0.00100 0.67 1 9 Total cputime of ( 6025 )-th iteration 0.14900 / 1309.692 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6026 156 1 10 ---- TOTAL ENERGY FOR 6026 -TH ITER= -78.566605378047 edel = -0.290912D-01 : SOLVER = SUBMAT + RMM3 KI= 30.160054743707 HA= 286.645535284520 XC= -23.895314127519 LO= -595.678944912906 NL= 17.418765434009 EW= 206.783298200143 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1280, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6027 156 1 11 ---- TOTAL ENERGY FOR 6027 -TH ITER= -78.587718059123 edel = -0.211127D-01 : SOLVER = SUBMAT + RMM3 KI= 30.091254933060 HA= 284.475049091921 XC= -23.870555035560 LO= -593.459437354691 NL= 17.392672106005 EW= 206.783298200143 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3496, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6028 156 1 12 ---- TOTAL ENERGY FOR 6028 -TH ITER= -78.601860221063 edel = -0.141422D-01 : SOLVER = SUBMAT + RMM3 KI= 30.088766465681 HA= 283.368550591409 XC= -23.867291093065 LO= -592.368831184965 NL= 17.393646799735 EW= 206.783298200143 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4339, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 6028) >> no id subroutine name time(sec) r(%) count no(2) 1 8 m_XC_cal_potential 0.03600 22.09 2 1 2 15 m_ES_Vnonlocal_W 0.03400 20.86 8 2 3 11 betar_dot_Psi 0.02600 15.95 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02400 14.72 36 4 5 16 evolve_WFs_in_subspace 0.01500 9.20 2 5 6 22 m_CD_softpart 0.00700 4.29 1 6 7 12 energy_eigen_values 0.00400 2.45 2 7 8 10 modified_gram_schmidt 0.00200 1.23 2 8 9 23 m_CD_hardpart 0.00100 0.61 1 9 10 25 m_CD_mix_pulay 0.00100 0.61 1 10 Total cputime of ( 6028 )-th iteration 0.16300 / 1310.157 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6029 156 1 13 ---- TOTAL ENERGY FOR 6029 -TH ITER= -78.600507493089 edel = 0.135273D-02 : SOLVER = SUBMAT + RMM3 KI= 30.070360104199 HA= 282.497348696035 XC= -23.859590254752 LO= -591.472211951685 NL= 17.380287712972 EW= 206.783298200143 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2929, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 6029) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03600 24.00 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02800 18.67 36 2 3 8 m_XC_cal_potential 0.02300 15.33 2 3 4 11 betar_dot_Psi 0.02200 14.67 10 4 5 16 evolve_WFs_in_subspace 0.01500 10.00 2 5 6 22 m_CD_softpart 0.00700 4.67 1 6 7 12 energy_eigen_values 0.00600 4.00 2 7 8 10 modified_gram_schmidt 0.00400 2.67 2 8 9 25 m_CD_mix_pulay 0.00100 0.67 1 9 Total cputime of ( 6029 )-th iteration 0.15000 / 1310.307 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6030 156 1 14 ---- TOTAL ENERGY FOR 6030 -TH ITER= -78.601756268509 edel = -0.124878D-02 : SOLVER = SUBMAT + RMM3 KI= 30.090410583773 HA= 283.274046967783 XC= -23.866139901481 LO= -592.283941356207 NL= 17.400569237480 EW= 206.783298200143 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3341, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6031 156 1 15 ---- TOTAL ENERGY FOR 6031 -TH ITER= -78.601939575723 edel = -0.183307D-03 : SOLVER = SUBMAT + RMM3 KI= 30.081904959057 HA= 283.266021452028 XC= -23.862064842928 LO= -592.262303508356 NL= 17.391204164334 EW= 206.783298200143 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2510, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6032 156 1 16 ---- TOTAL ENERGY FOR 6032 -TH ITER= -78.604392125316 edel = -0.245255D-02 : SOLVER = SUBMAT + RMM3 KI= 30.041939531889 HA= 282.718839126057 XC= -23.848360964618 LO= -591.671236782319 NL= 17.371128763533 EW= 206.783298200143 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2106, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6033 156 1 17 ---- TOTAL ENERGY FOR 6033 -TH ITER= -78.603945595195 edel = 0.446530D-03 : SOLVER = SUBMAT + RMM3 KI= 30.034065976934 HA= 282.716201045270 XC= -23.845598945253 LO= -591.659240216490 NL= 17.367328344202 EW= 206.783298200143 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6034 156 1 18 ---- TOTAL ENERGY FOR 6034 -TH ITER= -78.604889797209 edel = -0.944202D-03 : SOLVER = SUBMAT + RMM3 KI= 30.033697225910 HA= 282.588609245231 XC= -23.845606338330 LO= -591.531924829476 NL= 17.367036699313 EW= 206.783298200143 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6035 156 1 19 ---- TOTAL ENERGY FOR 6035 -TH ITER= -78.605098098497 edel = -0.208301D-03 : SOLVER = SUBMAT + RMM3 KI= 30.032294782116 HA= 282.474313520781 XC= -23.844899348689 LO= -591.416409280791 NL= 17.366304027944 EW= 206.783298200143 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6036 156 1 20 ---- TOTAL ENERGY FOR 6036 -TH ITER= -78.605167428636 edel = -0.693301D-04 : SOLVER = SUBMAT + RMM3 KI= 30.035494387735 HA= 282.472737303269 XC= -23.845831589768 LO= -591.419160588313 NL= 17.368294858298 EW= 206.783298200143 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6037 156 1 21 ---- TOTAL ENERGY FOR 6037 -TH ITER= -78.605174491739 edel = -0.706310D-05 : SOLVER = SUBMAT + RMM3 KI= 30.033783918124 HA= 282.399849590569 XC= -23.845175818883 LO= -591.344382298265 NL= 17.367451916574 EW= 206.783298200143 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6038 156 1 22 ---- TOTAL ENERGY FOR 6038 -TH ITER= -78.605182180431 edel = -0.768869D-05 : SOLVER = SUBMAT + RMM3 KI= 30.033550881871 HA= 282.399276736327 XC= -23.845124965554 LO= -591.343850928803 NL= 17.367667895585 EW= 206.783298200143 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6039 156 1 23 ---- TOTAL ENERGY FOR 6039 -TH ITER= -78.605182593631 edel = -0.413200D-06 : SOLVER = SUBMAT + RMM3 KI= 30.032993062934 HA= 282.385786532487 XC= -23.844886294200 LO= -591.329761800730 NL= 17.367387705734 EW= 206.783298200143 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6040 156 1 24 ---- TOTAL ENERGY FOR 6040 -TH ITER= -78.605183850528 edel = -0.125690D-05 : SOLVER = SUBMAT + RMM3 KI= 30.032982915000 HA= 282.393609432795 XC= -23.844887572467 LO= -591.337641870173 NL= 17.367455044174 EW= 206.783298200143 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6041 156 1 25 ---- TOTAL ENERGY FOR 6041 -TH ITER= -78.605184455094 edel = -0.604566D-06 : SOLVER = SUBMAT + RMM3 KI= 30.033068332393 HA= 282.407916728940 XC= -23.844915617443 LO= -591.352031437540 NL= 17.367479338413 EW= 206.783298200143 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6042 156 1 26 ---- TOTAL ENERGY FOR 6042 -TH ITER= -78.605184548581 edel = -0.934871D-07 : SOLVER = SUBMAT + RMM3 KI= 30.033126297616 HA= 282.409414787280 XC= -23.844934054771 LO= -591.353619865427 NL= 17.367530086578 EW= 206.783298200143 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6043 156 1 27 ---- TOTAL ENERGY FOR 6043 -TH ITER= -78.605184593301 edel = -0.447196D-07 : SOLVER = SUBMAT + RMM3 KI= 30.033101726506 HA= 282.409833902929 XC= -23.844923680154 LO= -591.354020696820 NL= 17.367525954096 EW= 206.783298200143 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6044 156 1 28 ---- TOTAL ENERGY FOR 6044 -TH ITER= -78.605184623645 edel = -0.303445D-07 : SOLVER = SUBMAT + RMM3 KI= 30.033065755677 HA= 282.409480781615 XC= -23.844910096459 LO= -591.353645954283 NL= 17.367526689662 EW= 206.783298200143 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6045 156 1 29 ---- TOTAL ENERGY FOR 6045 -TH ITER= -78.605184650471 edel = -0.268254D-07 : SOLVER = SUBMAT + RMM3 KI= 30.033033526730 HA= 282.406295047027 XC= -23.844898108698 LO= -591.350431904053 NL= 17.367518588380 EW= 206.783298200143 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6046 156 1 30 ---- TOTAL ENERGY FOR 6046 -TH ITER= -78.605184660126 edel = -0.965576D-08 : SOLVER = SUBMAT + RMM3 KI= 30.033025027336 HA= 282.405890313624 XC= -23.844894733901 LO= -591.350014667551 NL= 17.367511200223 EW= 206.783298200143 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6047 156 1 31 ---- TOTAL ENERGY FOR 6047 -TH ITER= -78.605184668997 edel = -0.887030D-08 : SOLVER = SUBMAT + RMM3 KI= 30.033040217818 HA= 282.406813990810 XC= -23.844899952481 LO= -591.350949754337 NL= 17.367512629052 EW= 206.783298200143 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6048 156 1 32 ---- TOTAL ENERGY FOR 6048 -TH ITER= -78.605184671775 edel = -0.277825D-08 : SOLVER = SUBMAT + RMM3 KI= 30.033052094535 HA= 282.406809825908 XC= -23.844904448243 LO= -591.350959754629 NL= 17.367519410512 EW= 206.783298200143 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6049 156 1 33 ---- TOTAL ENERGY FOR 6049 -TH ITER= -78.605184673068 edel = -0.129313D-08 : SOLVER = SUBMAT + RMM3 KI= 30.033048884001 HA= 282.407056027884 XC= -23.844903091058 LO= -591.351200514307 NL= 17.367515820269 EW= 206.783298200143 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1293D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.968811981261D-03 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 6049 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 2 8.411333 5.416102 10.611515 0.000045 0.000000 0.000968 0.000969 !forc 2 12 5.739980 1.805367 35.102902 -0.000045 0.000000 -0.000968 0.000969 !forc 3 11 9.857549 1.805367 33.693260 -0.000005 0.000000 -0.000961 0.000961 !forc 4 1 4.293763 5.416102 12.021157 0.000005 0.000000 0.000961 0.000961 !forc 5 4 10.464696 1.805367 9.116188 0.000017 0.000000 0.000774 0.000774 !forc 6 14 3.686616 5.416102 36.598228 -0.000017 0.000000 -0.000774 0.000774 !forc 7 13 10.345452 5.416102 36.421369 -0.000022 0.000000 -0.000715 0.000715 !forc 8 3 3.805860 1.805367 9.293047 0.000022 0.000000 0.000715 0.000715 !forc 9 5 0.061673 1.805367 6.841749 -0.000019 0.000000 0.000596 0.000596 !forc 10 15 -0.143302 5.416102 38.897235 0.000019 0.000000 -0.000596 0.000596 STRESS TENSOR KI 0.0042347821 -0.0000000000 0.0000096293 -0.0000000000 0.0042385442 0.0000000000 0.0000096293 0.0000000000 0.0043035306 STRESS TENSOR G1 -0.0004201649 0.0000000000 -0.0000044743 0.0000000000 -0.0004184343 -0.0000000000 -0.0000044743 -0.0000000000 -0.0004304258 STRESS TENSOR G2 0.0002977130 -0.0000000000 0.0000029671 -0.0000000000 0.0002975950 0.0000000000 0.0000029671 0.0000000000 0.0003039247 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014314547 0.0000000000 -0.0000000000 0.0000000000 -0.0014314547 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014314547 STRESS TENSOR XC -0.0015539066 0.0000000000 -0.0000015072 0.0000000000 -0.0015522940 -0.0000000000 -0.0000015072 -0.0000000000 -0.0015579557 STRESS TENSOR LO -0.1213858714 0.0000000000 0.0011065724 0.0000000000 -0.1232819350 -0.0000000000 0.0011065724 -0.0000000000 0.1169756375 STRESS TENSOR HA 0.0585688003 -0.0000000000 -0.0003728148 -0.0000000000 0.0593620198 0.0000000000 -0.0003728148 0.0000000000 -0.0578589913 STRESS TENSOR NL 0.0051821263 -0.0000000000 -0.0000516952 -0.0000000000 0.0051844562 0.0000000000 -0.0000516952 0.0000000000 0.0051499220 STRESS TENSOR EW 0.0549562135 -0.0000000000 -0.0006895725 -0.0000000000 0.0560421572 0.0000000000 -0.0006895725 0.0000000000 -0.0670128161 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000021443 0.0000000000 0.0000006120 0.0000000000 -0.0000070516 0.0000000000 0.0000006120 0.0000000000 -0.0000006729 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000021443 0.0000000000 0.0000006120 0.0000000000 -0.0000070516 0.0000000000 0.0000006120 0.0000000000 -0.0000006729 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.29376312 5.41610168 12.02115652 0.3031861 0.7500000 0.2629837 !ion 2 8.41133266 5.41610168 10.61151453 0.5923088 0.7500000 0.2323197 !ion 3 3.80585992 1.80536723 9.29304721 0.2685641 0.2500000 0.2033199 !ion 4 10.46469605 1.80536723 9.11618803 0.7363901 0.2500000 0.1997045 !ion 5 0.06167284 1.80536723 6.84174936 0.0051910 0.2500000 0.1495852 !ion 6 6.98359596 1.80536723 6.16765881 0.4914392 0.2500000 0.1351087 !ion 7 0.00187275 5.41610168 4.20172874 0.0006584 0.7500000 0.0918635 !ion 8 7.12834331 5.41610168 3.60134715 0.5012873 0.7500000 0.0790062 !ion 9 3.36943982 5.41610168 1.28614527 0.2368973 0.7500000 0.0282465 !ion 10 10.87459626 5.41610168 1.27532203 0.7642065 0.7500000 0.0282931 !ion 11 9.85754922 1.80536723 33.69325968 0.6968139 0.2500000 0.7370163 !ion 12 5.73997967 1.80536723 35.10290167 0.4076912 0.2500000 0.7676803 !ion 13 10.34545241 5.41610168 36.42136899 0.7314359 0.7500000 0.7966801 !ion 14 3.68661628 5.41610168 36.59822817 0.2636099 0.7500000 0.8002955 !ion 15 -0.14330193 5.41610168 38.89723485 -0.0051910 0.7500000 0.8504148 !ion 16 7.16771637 5.41610168 39.54675739 0.5085608 0.7500000 0.8648913 !ion 17 -0.08350184 1.80536723 41.53725547 -0.0006584 0.2500000 0.9081365 !ion 18 7.02296902 1.80536723 42.11306905 0.4987127 0.2500000 0.9209938 !ion 19 10.78187251 1.80536723 44.42827093 0.7631027 0.2500000 0.9717535 !ion 20 3.27671607 1.80536723 44.43909417 0.2357935 0.2500000 0.9717069 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.06416592 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.006467 0.017378 0.024460 0.071530 0.082965 0.099450 ik = 2 0.030338 0.043316 0.049865 0.098707 0.099923 0.130123 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 13 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07900 3 1 2 15 m_ES_Vnonlocal_W 0.03400 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 36 3 4 11 betar_dot_Psi 0.02500 10 4 5 16 evolve_WFs_in_subspace 0.01500 2 5 6 26 m_Force_term_drv_of_flmt 0.01500 1 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00500 2 8 9 10 modified_gram_schmidt 0.00300 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 9 m_ESlhxc_potential 0.00100 1 11 12 28 m_Force_term_Elocal_and_Epc 0.00100 1 12 13 30 m_CD_wd_chgq 0.00100 1 13 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303186 0.750000 0.262984 4.2938 5.4161 12.0212 1 1 1 !** 2 0.592309 0.750000 0.232320 8.4113 5.4161 10.6115 1 1 1 !** 3 0.268564 0.250000 0.203320 3.8059 1.8054 9.2930 1 1 1 !** 4 0.736390 0.250000 0.199704 10.4647 1.8054 9.1162 1 1 1 !** 5 0.005191 0.250000 0.149585 0.0617 1.8054 6.8417 1 1 1 !** 6 0.491439 0.250000 0.135109 6.9836 1.8054 6.1677 1 1 1 !** 7 0.000658 0.750000 0.091864 0.0019 5.4161 4.2017 1 1 1 !** 8 0.501287 0.750000 0.079006 7.1283 5.4161 3.6013 1 1 1 !** 9 0.236897 0.750000 0.028246 3.3694 5.4161 1.2861 1 1 1 !** 10 0.764206 0.750000 0.028293 10.8746 5.4161 1.2753 1 1 1 !** 11 0.696814 0.250000 0.737016 9.8575 1.8054 33.6933 1 1 1 !** 12 0.407691 0.250000 0.767680 5.7400 1.8054 35.1029 1 1 1 !** 13 0.731436 0.750000 0.796680 10.3455 5.4161 36.4214 1 1 1 !** 14 0.263610 0.750000 0.800296 3.6866 5.4161 36.5982 1 1 1 !** 15 -0.005191 0.750000 0.850415 -0.1433 5.4161 38.8972 1 1 1 !** 16 0.508561 0.750000 0.864891 7.1677 5.4161 39.5468 1 1 1 !** 17 -0.000658 0.250000 0.908136 -0.0835 1.8054 41.5373 1 1 1 !** 18 0.498713 0.250000 0.920994 7.0230 1.8054 42.1131 1 1 1 !** 19 0.763103 0.250000 0.971754 10.7819 1.8054 44.4283 1 1 1 !** 20 0.235794 0.250000 0.971707 3.2767 1.8054 44.4391 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2329414190 -0.0000000000 -0.0245680126 b_vector -0.0000000000 7.2214689128 -0.0000000000 c_vector -0.0816290881 0.0000000000 45.7389842132 -- stress tensor obtained from iteration_unit_cell 156 -- 0.0000021443 0.0000000000 0.0000006120 0.0000000000 -0.0000070516 0.0000000000 0.0000006120 0.0000000000 -0.0000006729 -- current cps and pos -- 4.2937631152 5.4161016846 12.0211565162 0.3031861162 0.7500000000 0.2629836540 8.4113326608 5.4161016846 10.6115145265 0.5923088177 0.7500000000 0.2323196844 3.8058599164 1.8053672282 9.2930472094 0.2685640741 0.2500000000 0.2033198912 10.4646960462 1.8053672282 9.1161880302 0.7363901411 0.2500000000 0.1997044716 0.0616728373 1.8053672282 6.8417493641 0.0051910102 0.2500000000 0.1495852393 6.9835959645 1.8053672282 6.1676588105 0.4914391590 0.2500000000 0.1351086518 0.0018727470 5.4161016846 4.2017287416 0.0006584362 0.7500000000 0.0918635381 7.1283433104 5.4161016846 3.6013471490 0.5012872816 0.7500000000 0.0790061879 3.3694398220 5.4161016846 1.2861452691 0.2368973115 0.7500000000 0.0282464814 10.8745962621 5.4161016846 1.2753220341 0.7642064617 0.7500000000 0.0282930872 9.8575492156 1.8053672282 33.6932596843 0.6968138838 0.2500000000 0.7370163460 5.7399796701 1.8053672282 35.1029016741 0.4076911823 0.2500000000 0.7676803156 10.3454524144 5.4161016846 36.4213689911 0.7314359259 0.7500000000 0.7966801088 3.6866162847 5.4161016846 36.5982281704 0.2636098589 0.7500000000 0.8002955284 -0.1433019255 5.4161016846 38.8972348490 -0.0051910102 0.7500000000 0.8504147607 7.1677163664 5.4161016846 39.5467573901 0.5085608410 0.7500000000 0.8648913482 -0.0835018351 1.8053672282 41.5372554716 -0.0006584362 0.2500000000 0.9081364619 7.0229690205 1.8053672282 42.1130690516 0.4987127184 0.2500000000 0.9209938121 10.7818725089 1.8053672282 44.4282709315 0.7631026885 0.2500000000 0.9717535186 3.2767160688 1.8053672282 44.4390941665 0.2357935383 0.2500000000 0.9717069128 -- max. stress : 0.0000070516 -- -- force acting on the unit cell -- a_vector 0.0000305044 0.0000000000 0.0000087267 b_vector -0.0000000000 -0.0000509229 0.0000000000 c_vector 0.0000278161 -0.0000000000 -0.0000308299 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0000704223 -0.0000000000 0.0000068995 b_vector -0.0000000000 -0.0004850010 -0.0000000000 c_vector 0.0000188220 0.0000000000 -0.0036380315 max: 0.0036380315 -- new lattice -- a_vector 14.2330118413 -0.0000000000 -0.0245611131 b_vector -0.0000000000 7.2209839118 -0.0000000000 c_vector -0.0816102661 0.0000000000 45.7353461816 -- new cps and pos -- 4.2937894162 5.4157379338 12.0202018652 0.3031861162 0.7500000000 0.2629836540 8.4113787453 5.4157379338 10.6106734268 0.5923088177 0.7500000000 0.2323196844 3.8058826562 1.8052459779 9.2923093782 0.2685640741 0.2500000000 0.2033198912 10.4647516633 1.8052459779 9.1154665797 0.7363901411 0.2500000000 0.1997044716 0.0616760184 1.8052459779 6.8412052041 0.0051910102 0.2500000000 0.1495852393 6.9836331158 1.8052459779 6.1671706716 0.4914391590 0.2500000000 0.1351086518 0.0018745224 5.4157379338 4.2013945437 0.0006584362 0.7500000000 0.0918635381 7.1283800993 5.4157379338 3.6010631806 0.5012872816 0.7500000000 0.0790061879 3.3694570365 5.4157379338 1.2860441419 0.2368973115 0.7500000000 0.0282464814 10.8746506118 5.4157379338 1.2752243755 0.7642064617 0.7500000000 0.0282930872 9.8576121590 1.8052459779 33.6905832033 0.6968138838 0.2500000000 0.7370163460 5.7400228299 1.8052459779 35.1001116417 0.4076911823 0.2500000000 0.7676803156 10.3455189189 5.4157379338 36.4184756903 0.7314359259 0.7500000000 0.7966801088 3.6866499118 5.4157379338 36.5953184888 0.2636098589 0.7500000000 0.8002955284 -0.1432862845 5.4157379338 38.8941409775 -0.0051910102 0.7500000000 0.8504147607 7.1677684594 5.4157379338 39.5436143969 0.5085608410 0.7500000000 0.8648913482 -0.0834847885 1.8052459779 41.5339516379 -0.0006584362 0.2500000000 0.9081364619 7.0230214759 1.8052459779 42.1097218879 0.4987127184 0.2500000000 0.9209938121 10.7819445387 1.8052459779 44.4247409266 0.7631026885 0.2500000000 0.9717535186 3.2767509634 1.8052459779 44.4355606930 0.2357935383 0.2500000000 0.9717069128 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4415 0.0000 0.0002 14.2330 -0.0000 -0.0816 0.0000 0.8701 0.0000 -0.0000 7.2210 0.0000 0.0008 -0.0000 0.1374 -0.0246 -0.0000 45.7353 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.23303 a2= 7.22098 a3= 45.73542 a.u. a = 90.00000 b = 90.20111 g = 90.00000 deg. axis angle 19.16542 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4415 0.0000 0.0002 14.2330 -0.0000 -0.0816 0.0000 0.8701 0.0000 -0.0000 7.2210 0.0000 0.0008 -0.0000 0.1374 -0.0246 -0.0000 45.7353 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.293789416 5.415737934 12.020201865 0.000000000 2 8.411378745 5.415737934 10.610673427 0.000000000 3 3.805882656 1.805245978 9.292309378 0.000000000 4 10.464751663 1.805245978 9.115466580 0.000000000 5 0.061676018 1.805245978 6.841205204 0.000000000 6 6.983633116 1.805245978 6.167170672 0.000000000 7 0.001874522 5.415737934 4.201394544 0.000000000 8 7.128380099 5.415737934 3.601063181 0.000000000 9 3.369457037 5.415737934 1.286044142 0.000000000 10 10.874650612 5.415737934 1.275224376 0.000000000 11 9.857612159 1.805245978 33.690583203 0.000000000 12 5.740022830 1.805245978 35.100111642 0.000000000 13 10.345518919 5.415737934 36.418475690 0.000000000 14 3.686649912 5.415737934 36.595318489 0.000000000 15 -0.143286285 5.415737934 38.894140977 0.000000000 16 7.167768459 5.415737934 39.543614397 0.000000000 17 -0.083484789 1.805245978 41.533951638 0.000000000 18 7.023021476 1.805245978 42.109721888 0.000000000 19 10.781944539 1.805245978 44.424740927 0.000000000 20 3.276750963 1.805245978 44.435560693 0.000000000 === Symmetrized internal coordinates === 1 0.303186116 0.750000000 0.262983654 2 0.592308818 0.750000000 0.232319684 3 0.268564074 0.250000000 0.203319891 4 0.736390141 0.250000000 0.199704472 5 0.005191010 0.250000000 0.149585239 6 0.491439159 0.250000000 0.135108652 7 0.000658436 0.750000000 0.091863538 8 0.501287282 0.750000000 0.079006188 9 0.236897311 0.750000000 0.028246481 10 0.764206462 0.750000000 0.028293087 11 0.696813884 0.250000000 0.737016346 12 0.407691182 0.250000000 0.767680316 13 0.731435926 0.750000000 0.796680109 14 0.263609859 0.750000000 0.800295528 15 -0.005191010 0.750000000 0.850414761 16 0.508560841 0.750000000 0.864891348 17 -0.000658436 0.250000000 0.908136462 18 0.498712718 0.250000000 0.920993812 19 0.763102689 0.250000000 0.971753519 20 0.235793538 0.250000000 0.971706913 === Lattice parameters === a ,b ,c = 14.23303303 7.22098391 45.73541899 Bohr alpha,beta,gamma = 90.00000000 90.20111065 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 3.6105 0.0000 1.0000 0.0000 0.5000 -0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 3.6105 -0.0000 -1.0000 -0.0000 0.5000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 59 KNXP,KNYP,KNZP = 19 10 59 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 59 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5093 40595 40595 !pwBS kgp_reduced = 40595 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40595 !kgp = 40595 !kgp_reduced = 40595 !|| ista_kngp, iend_kngp = 1, 2030, mp_kngp = 2030, kngp = 40595 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 790 n_rGpv = 19 10 59 mmdim = 38 20 118 !pwBS: g_list size = 38 20 118 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 104068096 145772160 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 159361280 131618240 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3263 0.0685 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1088 0.0685 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5111 5111 6325 !# JJT(=sum(iba)) = 10167 MEAN GRV = 3.99969549 !# pwbs kg_gamma = 0 ! iba( 1) = 5056, nbase( 5056, 1) = 6325 ! iba( 2) = 5111, nbase( 5111, 2) = 5737 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2030, mp_kgpm = 2030, kgpm = 40595 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5056 <> !|| ik = 2 iba( 2) = 5111 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002031262059 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2031262059D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40595 newldg = 13499 Ewald sum = 0.206774658652D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 16 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.86200 1 1 2 8 m_XC_cal_potential 0.09100 4 2 3 15 m_ES_Vnonlocal_W 0.03400 8 3 4 13 m_ES_WF_in_Rspace(1) 0.03300 42 4 5 11 betar_dot_Psi 0.03000 12 5 6 2 m_PP_vanderbilt_type 0.01900 2 6 7 16 evolve_WFs_in_subspace 0.01500 2 7 8 26 m_Force_term_drv_of_flmt 0.01500 1 8 9 4 m_PP_local_part 0.01300 1 9 10 12 energy_eigen_values 0.01000 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00600 4 12 13 25 m_CD_mix_pulay 0.00100 1 13 14 9 m_ESlhxc_potential 0.00100 2 14 15 28 m_Force_term_Elocal_and_Epc 0.00100 1 15 16 30 m_CD_wd_chgq 0.00100 1 16 <> ---- iteration(total, unitcell, ionic, elelctronic) = 6050 157 1 1 ---- TOTAL ENERGY FOR 6050 -TH ITER= -48.065624267476 edel = 0.305396D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.420877349255 HA= 211.991543552622 XC= -21.890463962490 LO= -513.963798198125 NL= 17.601558338766 EW= 206.774658652495 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 932, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 6050) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06100 23.37 6 1 2 17 decide_correction_vector 0.05600 21.46 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 16.86 54 3 4 20 prepare_Hloc_phi 0.04100 15.71 6 4 5 15 m_ES_Vnonlocal_W 0.03700 14.18 8 5 6 8 m_XC_cal_potential 0.02400 9.20 2 6 7 11 betar_dot_Psi 0.02200 8.43 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.75 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.21 6 9 10 22 m_CD_softpart 0.00700 2.68 1 10 Total cputime of ( 6050 )-th iteration 0.26100 / 1314.668 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6051 157 1 2 ---- TOTAL ENERGY FOR 6051 -TH ITER= -75.922052730049 edel = -0.278564D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.772928548499 HA= 303.622771073807 XC= -24.259070077469 LO= -615.587676585749 NL= 20.754335658368 EW= 206.774658652495 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 113, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6052 157 1 3 ---- TOTAL ENERGY FOR 6052 -TH ITER= -77.667743385277 edel = -0.174569D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.633129691139 HA= 301.800796336691 XC= -24.368501600272 LO= -613.153200413400 NL= 19.645871717503 EW= 206.774658652495 PC= 0.000000000000 EN= -0.000497769434 PHYSICALLY CORRECT ENERGY = -77.667494500560 << CPU Time Consumption -- TOP 10 Subroutines ( 6052) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06200 22.71 6 1 2 17 decide_correction_vector 0.05700 20.88 6 2 3 13 m_ES_WF_in_Rspace(1) 0.03900 14.29 54 3 4 20 prepare_Hloc_phi 0.03900 14.29 6 4 5 15 m_ES_Vnonlocal_W 0.03600 13.19 8 5 6 8 m_XC_cal_potential 0.03600 13.19 2 6 7 11 betar_dot_Psi 0.02400 8.79 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.49 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.40 6 9 10 22 m_CD_softpart 0.00700 2.56 1 10 Total cputime of ( 6052 )-th iteration 0.27300 / 1315.201 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6053 157 1 4 ---- TOTAL ENERGY FOR 6053 -TH ITER= -78.191982975215 edel = -0.524240D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.223536035438 HA= 296.220425804197 XC= -24.276106025141 LO= -607.076165671757 NL= 18.941668229553 EW= 206.774658652495 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 6053) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06100 23.19 6 1 2 17 decide_correction_vector 0.05700 21.67 6 2 3 13 m_ES_WF_in_Rspace(1) 0.03900 14.83 54 3 4 20 prepare_Hloc_phi 0.03900 14.83 6 4 5 15 m_ES_Vnonlocal_W 0.03400 12.93 8 5 6 11 betar_dot_Psi 0.02600 9.89 10 6 7 8 m_XC_cal_potential 0.02400 9.13 2 7 8 16 evolve_WFs_in_subspace 0.01600 6.08 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.18 6 9 10 22 m_CD_softpart 0.00700 2.66 1 10 Total cputime of ( 6053 )-th iteration 0.26300 / 1315.464 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6054 157 1 5 ---- TOTAL ENERGY FOR 6054 -TH ITER= -78.440611448333 edel = -0.248628D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.346376009460 HA= 292.399793721116 XC= -23.964804166100 LO= -601.668414257318 NL= 17.671778592013 EW= 206.774658652495 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6055 157 1 6 ---- TOTAL ENERGY FOR 6055 -TH ITER= -78.470995421214 edel = -0.303840D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.306239274265 HA= 291.684458168059 XC= -23.949206012178 LO= -600.870861820850 NL= 17.583716316994 EW= 206.774658652495 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6056 157 1 7 ---- TOTAL ENERGY FOR 6056 -TH ITER= -78.514766415390 edel = -0.437710D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.304756909236 HA= 290.139237305911 XC= -23.948742293550 LO= -599.275232554811 NL= 17.490555565327 EW= 206.774658652495 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6057 157 1 8 ---- TOTAL ENERGY FOR 6057 -TH ITER= -78.527721560287 edel = -0.129551D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.272823175503 HA= 289.591784171867 XC= -23.936862347543 LO= -598.687525483322 NL= 17.457400270713 EW= 206.774658652495 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6058 157 1 9 ---- TOTAL ENERGY FOR 6058 -TH ITER= -78.574214363027 edel = -0.464928D-01 : SOLVER = SUBMAT + RMM3 KI= 30.166484849048 HA= 286.786554149910 XC= -23.896952850694 LO= -595.823460485237 NL= 17.418501321451 EW= 206.774658652495 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1141, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 6058) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03400 21.25 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02900 18.13 36 2 3 11 betar_dot_Psi 0.02600 16.25 10 3 4 8 m_XC_cal_potential 0.02300 14.37 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.38 2 5 6 10 modified_gram_schmidt 0.01100 6.87 2 6 7 22 m_CD_softpart 0.00700 4.38 1 7 8 12 energy_eigen_values 0.00600 3.75 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 6058 )-th iteration 0.16000 / 1316.670 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6059 157 1 10 ---- TOTAL ENERGY FOR 6059 -TH ITER= -78.589503399046 edel = -0.152890D-01 : SOLVER = SUBMAT + RMM3 KI= 30.109711157344 HA= 285.099476707546 XC= -23.876475705547 LO= -594.089161109171 NL= 17.392286898286 EW= 206.774658652495 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 327, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6060 157 1 11 ---- TOTAL ENERGY FOR 6060 -TH ITER= -78.591784868468 edel = -0.228147D-02 : SOLVER = SUBMAT + RMM3 KI= 30.128160232752 HA= 285.344090608537 XC= -23.882676474914 LO= -594.361707819193 NL= 17.405689931855 EW= 206.774658652495 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2820, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6061 157 1 12 ---- TOTAL ENERGY FOR 6061 -TH ITER= -78.595512768121 edel = -0.372790D-02 : SOLVER = SUBMAT + RMM3 KI= 30.125085344837 HA= 284.444079127238 XC= -23.880605936749 LO= -593.465179219359 NL= 17.406449263416 EW= 206.774658652495 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3717, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6062 157 1 13 ---- TOTAL ENERGY FOR 6062 -TH ITER= -78.602972295174 edel = -0.745953D-02 : SOLVER = SUBMAT + RMM3 KI= 30.087317219249 HA= 283.133295098533 XC= -23.865808200213 LO= -592.126990550202 NL= 17.394555484963 EW= 206.774658652495 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4174, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6063 157 1 14 ---- TOTAL ENERGY FOR 6063 -TH ITER= -78.604337267806 edel = -0.136497D-02 : SOLVER = SUBMAT + RMM3 KI= 30.055740464254 HA= 282.195666942737 XC= -23.852393873470 LO= -591.157084087252 NL= 17.379074633430 EW= 206.774658652495 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3202, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6064 157 1 15 ---- TOTAL ENERGY FOR 6064 -TH ITER= -78.604732858978 edel = -0.395591D-03 : SOLVER = SUBMAT + RMM3 KI= 30.035872373387 HA= 282.157049506390 XC= -23.845544302222 LO= -591.090518169814 NL= 17.363749080785 EW= 206.774658652495 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2150, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6065 157 1 16 ---- TOTAL ENERGY FOR 6065 -TH ITER= -78.605037960746 edel = -0.305102D-03 : SOLVER = SUBMAT + RMM3 KI= 30.039110797242 HA= 282.511370521210 XC= -23.847055701661 LO= -591.451667065670 NL= 17.368544835638 EW= 206.774658652495 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6066 157 1 17 ---- TOTAL ENERGY FOR 6066 -TH ITER= -78.605043730203 edel = -0.576946D-05 : SOLVER = SUBMAT + RMM3 KI= 30.041423994052 HA= 282.662468689508 XC= -23.848437011165 LO= -591.605229609002 NL= 17.370071553908 EW= 206.774658652495 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6067 157 1 18 ---- TOTAL ENERGY FOR 6067 -TH ITER= -78.605107187327 edel = -0.634571D-04 : SOLVER = SUBMAT + RMM3 KI= 30.037642401865 HA= 282.589091835985 XC= -23.846908215723 LO= -591.527236816612 NL= 17.367644954662 EW= 206.774658652495 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6068 157 1 19 ---- TOTAL ENERGY FOR 6068 -TH ITER= -78.605175522917 edel = -0.683356D-04 : SOLVER = SUBMAT + RMM3 KI= 30.034677139506 HA= 282.436687051408 XC= -23.845643823136 LO= -591.372916318698 NL= 17.367361775507 EW= 206.774658652495 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6069 157 1 20 ---- TOTAL ENERGY FOR 6069 -TH ITER= -78.605180327546 edel = -0.480463D-05 : SOLVER = SUBMAT + RMM3 KI= 30.033468036655 HA= 282.368233264267 XC= -23.845132674470 LO= -591.303372192868 NL= 17.366964586374 EW= 206.774658652495 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6070 157 1 21 ---- TOTAL ENERGY FOR 6070 -TH ITER= -78.605183642028 edel = -0.331448D-05 : SOLVER = SUBMAT + RMM3 KI= 30.034300511752 HA= 282.372826848630 XC= -23.845444728419 LO= -591.309213528395 NL= 17.367688601909 EW= 206.774658652495 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6071 157 1 22 ---- TOTAL ENERGY FOR 6071 -TH ITER= -78.605184641867 edel = -0.999839D-06 : SOLVER = SUBMAT + RMM3 KI= 30.034287944745 HA= 282.371096937895 XC= -23.845424052687 LO= -591.307473103700 NL= 17.367668979384 EW= 206.774658652495 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6072 157 1 23 ---- TOTAL ENERGY FOR 6072 -TH ITER= -78.605186070477 edel = -0.142861D-05 : SOLVER = SUBMAT + RMM3 KI= 30.034591823447 HA= 282.383445407511 XC= -23.845546968459 LO= -591.320135584363 NL= 17.367800598892 EW= 206.774658652495 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6073 157 1 24 ---- TOTAL ENERGY FOR 6073 -TH ITER= -78.605186636472 edel = -0.565995D-06 : SOLVER = SUBMAT + RMM3 KI= 30.034703256513 HA= 282.390028325828 XC= -23.845582816556 LO= -591.326846282788 NL= 17.367852228035 EW= 206.774658652495 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6074 157 1 25 ---- TOTAL ENERGY FOR 6074 -TH ITER= -78.605186923340 edel = -0.286868D-06 : SOLVER = SUBMAT + RMM3 KI= 30.034879929013 HA= 282.403503363408 XC= -23.845651000710 LO= -591.340502035677 NL= 17.367924168130 EW= 206.774658652495 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6075 157 1 26 ---- TOTAL ENERGY FOR 6075 -TH ITER= -78.605186941359 edel = -0.180190D-07 : SOLVER = SUBMAT + RMM3 KI= 30.034921270792 HA= 282.406475294596 XC= -23.845664502419 LO= -591.343512598108 NL= 17.367934941286 EW= 206.774658652495 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6076 157 1 27 ---- TOTAL ENERGY FOR 6076 -TH ITER= -78.605187016381 edel = -0.750222D-07 : SOLVER = SUBMAT + RMM3 KI= 30.034880509551 HA= 282.401431662937 XC= -23.845647769136 LO= -591.338427128859 NL= 17.367917056631 EW= 206.774658652495 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6077 157 1 28 ---- TOTAL ENERGY FOR 6077 -TH ITER= -78.605187062981 edel = -0.466008D-07 : SOLVER = SUBMAT + RMM3 KI= 30.034822705679 HA= 282.401127076516 XC= -23.845625321591 LO= -591.338046264837 NL= 17.367876088756 EW= 206.774658652495 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6078 157 1 29 ---- TOTAL ENERGY FOR 6078 -TH ITER= -78.605187078625 edel = -0.156435D-07 : SOLVER = SUBMAT + RMM3 KI= 30.034810318360 HA= 282.401045238552 XC= -23.845620580998 LO= -591.337949852196 NL= 17.367869145162 EW= 206.774658652495 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6079 157 1 30 ---- TOTAL ENERGY FOR 6079 -TH ITER= -78.605187087447 edel = -0.882200D-08 : SOLVER = SUBMAT + RMM3 KI= 30.034784652645 HA= 282.399769618769 XC= -23.845610324823 LO= -591.336650489979 NL= 17.367860803446 EW= 206.774658652495 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6080 157 1 31 ---- TOTAL ENERGY FOR 6080 -TH ITER= -78.605187098758 edel = -0.113114D-07 : SOLVER = SUBMAT + RMM3 KI= 30.034783404358 HA= 282.399376346664 XC= -23.845609751256 LO= -591.336258197287 NL= 17.367862446267 EW= 206.774658652495 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 6080) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03500 20.83 8 1 2 8 m_XC_cal_potential 0.02900 17.26 2 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 16.07 36 3 4 11 betar_dot_Psi 0.02500 14.88 10 4 5 16 evolve_WFs_in_subspace 0.01500 8.93 2 5 6 10 modified_gram_schmidt 0.01300 7.74 2 6 7 22 m_CD_softpart 0.00700 4.17 1 7 8 12 energy_eigen_values 0.00400 2.38 2 8 9 23 m_CD_hardpart 0.00100 0.60 1 9 10 25 m_CD_mix_pulay 0.00100 0.60 1 10 Total cputime of ( 6080 )-th iteration 0.16800 / 1320.232 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6081 157 1 32 ---- TOTAL ENERGY FOR 6081 -TH ITER= -78.605187100956 edel = -0.219735D-08 : SOLVER = SUBMAT + RMM3 KI= 30.034784856315 HA= 282.399604542633 XC= -23.845610204757 LO= -591.336488184699 NL= 17.367863237057 EW= 206.774658652495 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6082 157 1 33 ---- TOTAL ENERGY FOR 6082 -TH ITER= -78.605187102492 edel = -0.153594D-08 : SOLVER = SUBMAT + RMM3 KI= 30.034786946486 HA= 282.399653006869 XC= -23.845610913897 LO= -591.336538931443 NL= 17.367864136998 EW= 206.774658652495 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1536D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 6082 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.293789 5.415738 12.020202 0.000008 0.000000 0.000985 0.000985 !forc 2 11 9.857612 1.805246 33.690583 -0.000008 0.000000 -0.000985 0.000985 !forc 3 2 8.411379 5.415738 10.610673 0.000032 0.000000 0.000984 0.000984 !forc 4 12 5.740023 1.805246 35.100112 -0.000032 0.000000 -0.000984 0.000984 !forc 5 4 10.464752 1.805246 9.115467 0.000037 0.000000 0.000781 0.000782 !forc 6 14 3.686650 5.415738 36.595318 -0.000037 0.000000 -0.000781 0.000782 !forc 7 13 10.345519 5.415738 36.418476 -0.000012 0.000000 -0.000713 0.000713 !forc 8 3 3.805883 1.805246 9.292309 0.000012 0.000000 0.000713 0.000713 !forc 9 5 0.061676 1.805246 6.841205 -0.000019 0.000000 0.000615 0.000615 !forc 10 15 -0.143286 5.415738 38.894141 0.000019 0.000000 -0.000615 0.000615 STRESS TENSOR KI 0.0042355126 0.0000000000 0.0000096301 0.0000000000 0.0042394408 -0.0000000000 0.0000096301 -0.0000000000 0.0043044544 STRESS TENSOR G1 -0.0004202133 -0.0000000000 -0.0000044740 -0.0000000000 -0.0004184792 0.0000000000 -0.0000044740 0.0000000000 -0.0004304797 STRESS TENSOR G2 0.0002977497 0.0000000000 0.0000029669 0.0000000000 0.0002976290 -0.0000000000 0.0000029669 -0.0000000000 0.0003039649 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014317096 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014317096 0.0000000000 -0.0000000000 0.0000000000 -0.0014317096 STRESS TENSOR XC -0.0015541732 -0.0000000000 -0.0000015072 -0.0000000000 -0.0015525598 0.0000000000 -0.0000015072 0.0000000000 -0.0015582245 STRESS TENSOR LO -0.1213997997 -0.0000000000 0.0011065670 -0.0000000000 -0.1232974268 0.0000000000 0.0011065670 0.0000000000 0.1169900317 STRESS TENSOR HA 0.0585754317 0.0000000000 -0.0003727959 0.0000000000 0.0593690623 -0.0000000000 -0.0003727959 -0.0000000000 -0.0578658239 STRESS TENSOR NL 0.0051829818 0.0000000000 -0.0000517086 0.0000000000 0.0051854536 -0.0000000000 -0.0000517086 -0.0000000000 0.0051508200 STRESS TENSOR EW 0.0549622684 0.0000000000 -0.0006895778 0.0000000000 0.0560493295 -0.0000000000 -0.0006895778 -0.0000000000 -0.0670216456 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000022216 -0.0000000000 0.0000006077 -0.0000000000 -0.0000067004 0.0000000000 0.0000006077 0.0000000000 -0.0000003880 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000022216 -0.0000000000 0.0000006077 -0.0000000000 -0.0000067004 0.0000000000 0.0000006077 0.0000000000 -0.0000003880 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.29378942 5.41573793 12.02020187 0.3031861 0.7500000 0.2629837 !ion 2 8.41137875 5.41573793 10.61067343 0.5923088 0.7500000 0.2323197 !ion 3 3.80588266 1.80524598 9.29230938 0.2685641 0.2500000 0.2033199 !ion 4 10.46475166 1.80524598 9.11546658 0.7363901 0.2500000 0.1997045 !ion 5 0.06167602 1.80524598 6.84120520 0.0051910 0.2500000 0.1495852 !ion 6 6.98363312 1.80524598 6.16717067 0.4914392 0.2500000 0.1351087 !ion 7 0.00187452 5.41573793 4.20139454 0.0006584 0.7500000 0.0918635 !ion 8 7.12838010 5.41573793 3.60106318 0.5012873 0.7500000 0.0790062 !ion 9 3.36945704 5.41573793 1.28604414 0.2368973 0.7500000 0.0282465 !ion 10 10.87465061 5.41573793 1.27522438 0.7642065 0.7500000 0.0282931 !ion 11 9.85761216 1.80524598 33.69058320 0.6968139 0.2500000 0.7370163 !ion 12 5.74002283 1.80524598 35.10011164 0.4076912 0.2500000 0.7676803 !ion 13 10.34551892 5.41573793 36.41847569 0.7314359 0.7500000 0.7966801 !ion 14 3.68664991 5.41573793 36.59531849 0.2636099 0.7500000 0.8002955 !ion 15 -0.14328628 5.41573793 38.89414098 -0.0051910 0.7500000 0.8504148 !ion 16 7.16776846 5.41573793 39.54361440 0.5085608 0.7500000 0.8648913 !ion 17 -0.08348479 1.80524598 41.53395164 -0.0006584 0.2500000 0.9081365 !ion 18 7.02302148 1.80524598 42.10972189 0.4987127 0.2500000 0.9209938 !ion 19 10.78194454 1.80524598 44.42474093 0.7631027 0.2500000 0.9717535 !ion 20 3.27675096 1.80524598 44.43556069 0.2357935 0.2500000 0.9717069 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.06098484 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.006488 0.017410 0.024493 0.071557 0.082994 0.099479 ik = 2 0.030369 0.043353 0.049902 0.098747 0.099962 0.130095 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.03400 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 36 3 4 11 betar_dot_Psi 0.02500 10 4 5 16 evolve_WFs_in_subspace 0.01500 2 5 6 26 m_Force_term_drv_of_flmt 0.01500 1 6 7 10 modified_gram_schmidt 0.01300 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00600 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 28 m_Force_term_Elocal_and_Epc 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303186 0.750000 0.262984 4.2938 5.4157 12.0202 1 1 1 !** 2 0.592309 0.750000 0.232320 8.4114 5.4157 10.6107 1 1 1 !** 3 0.268564 0.250000 0.203320 3.8059 1.8052 9.2923 1 1 1 !** 4 0.736390 0.250000 0.199704 10.4648 1.8052 9.1155 1 1 1 !** 5 0.005191 0.250000 0.149585 0.0617 1.8052 6.8412 1 1 1 !** 6 0.491439 0.250000 0.135109 6.9836 1.8052 6.1672 1 1 1 !** 7 0.000658 0.750000 0.091864 0.0019 5.4157 4.2014 1 1 1 !** 8 0.501287 0.750000 0.079006 7.1284 5.4157 3.6011 1 1 1 !** 9 0.236897 0.750000 0.028246 3.3695 5.4157 1.2860 1 1 1 !** 10 0.764206 0.750000 0.028293 10.8747 5.4157 1.2752 1 1 1 !** 11 0.696814 0.250000 0.737016 9.8576 1.8052 33.6906 1 1 1 !** 12 0.407691 0.250000 0.767680 5.7400 1.8052 35.1001 1 1 1 !** 13 0.731436 0.750000 0.796680 10.3455 5.4157 36.4185 1 1 1 !** 14 0.263610 0.750000 0.800296 3.6866 5.4157 36.5953 1 1 1 !** 15 -0.005191 0.750000 0.850415 -0.1433 5.4157 38.8941 1 1 1 !** 16 0.508561 0.750000 0.864891 7.1678 5.4157 39.5436 1 1 1 !** 17 -0.000658 0.250000 0.908136 -0.0835 1.8052 41.5340 1 1 1 !** 18 0.498713 0.250000 0.920994 7.0230 1.8052 42.1097 1 1 1 !** 19 0.763103 0.250000 0.971754 10.7819 1.8052 44.4247 1 1 1 !** 20 0.235794 0.250000 0.971707 3.2768 1.8052 44.4356 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2330118413 -0.0000000000 -0.0245611131 b_vector -0.0000000000 7.2209839118 -0.0000000000 c_vector -0.0816102661 0.0000000000 45.7353461816 -- stress tensor obtained from iteration_unit_cell 157 -- 0.0000022216 -0.0000000000 0.0000006077 -0.0000000000 -0.0000067004 0.0000000000 0.0000006077 0.0000000000 -0.0000003880 -- current cps and pos -- 4.2937894162 5.4157379338 12.0202018652 0.3031861162 0.7500000000 0.2629836540 8.4113787453 5.4157379338 10.6106734268 0.5923088177 0.7500000000 0.2323196844 3.8058826562 1.8052459779 9.2923093782 0.2685640741 0.2500000000 0.2033198912 10.4647516633 1.8052459779 9.1154665797 0.7363901411 0.2500000000 0.1997044716 0.0616760184 1.8052459779 6.8412052041 0.0051910102 0.2500000000 0.1495852393 6.9836331158 1.8052459779 6.1671706716 0.4914391590 0.2500000000 0.1351086518 0.0018745224 5.4157379338 4.2013945437 0.0006584362 0.7500000000 0.0918635381 7.1283800993 5.4157379338 3.6010631806 0.5012872816 0.7500000000 0.0790061879 3.3694570365 5.4157379338 1.2860441419 0.2368973115 0.7500000000 0.0282464814 10.8746506118 5.4157379338 1.2752243755 0.7642064617 0.7500000000 0.0282930872 9.8576121590 1.8052459779 33.6905832033 0.6968138838 0.2500000000 0.7370163460 5.7400228299 1.8052459779 35.1001116417 0.4076911823 0.2500000000 0.7676803156 10.3455189189 5.4157379338 36.4184756903 0.7314359259 0.7500000000 0.7966801088 3.6866499118 5.4157379338 36.5953184888 0.2636098589 0.7500000000 0.8002955284 -0.1432862845 5.4157379338 38.8941409775 -0.0051910102 0.7500000000 0.8504147607 7.1677684594 5.4157379338 39.5436143969 0.5085608410 0.7500000000 0.8648913482 -0.0834847885 1.8052459779 41.5339516379 -0.0006584362 0.2500000000 0.9081364619 7.0230214759 1.8052459779 42.1097218879 0.4987127184 0.2500000000 0.9209938121 10.7819445387 1.8052459779 44.4247409266 0.7631026885 0.2500000000 0.9717535186 3.2767509634 1.8052459779 44.4355606930 0.2357935383 0.2500000000 0.9717069128 -- max. stress : 0.0000067004 -- -- force acting on the unit cell -- a_vector 0.0000316046 0.0000000000 0.0000086594 b_vector -0.0000000000 -0.0000483835 0.0000000000 c_vector 0.0000276136 -0.0000000000 -0.0000177953 !** WARNING dx dot dg is negative for history 4 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0000892925 -0.0000000000 0.0000163752 b_vector -0.0000000000 -0.0003887549 -0.0000000000 c_vector 0.0000501068 0.0000000000 -0.0024478127 max: 0.0024478127 -- new lattice -- a_vector 14.2331011338 -0.0000000000 -0.0245447379 b_vector -0.0000000000 7.2205951569 -0.0000000000 c_vector -0.0815601593 0.0000000000 45.7328983689 -- new cps and pos -- 4.2938296657 5.4154463676 12.0195630952 0.3031861162 0.7500000000 0.2629836540 8.4114432748 5.4154463676 10.6101144509 0.5923088177 0.7500000000 0.2323196844 3.8059168247 1.8051487892 9.2918160870 0.2685640741 0.2500000000 0.2033198912 10.4648274240 1.8051487892 9.1149897991 0.7363901411 0.2500000000 0.1997044716 0.0616839771 1.8051487892 6.8408391325 0.0051910102 0.2500000000 0.1495852393 6.9836837675 1.8051487892 6.1668479983 0.4914391590 0.2500000000 0.1351086518 0.0018791842 5.4154463676 4.2011696897 0.0006584362 0.7500000000 0.0918635381 7.1284288192 5.4154463676 3.6008779969 0.5012872816 0.7500000000 0.0790061879 3.3694796050 5.4154463676 1.2859788791 0.2368973115 0.7500000000 0.0282464814 10.8747202674 5.4154463676 1.2751676334 0.7642064617 0.7500000000 0.0282930872 9.8577113088 1.8051487892 33.6887905358 0.6968138838 0.2500000000 0.7370163460 5.7400976997 1.8051487892 35.0982391801 0.4076911823 0.2500000000 0.7676803156 10.3456241498 5.4154463676 36.4165375440 0.7314359259 0.7500000000 0.7966801088 3.6867135505 5.4154463676 36.5933638319 0.2636098589 0.7500000000 0.8002955284 -0.1432441364 5.4154463676 38.8920592364 -0.0051910102 0.7500000000 0.8504147607 7.1678572070 5.4154463676 39.5415056327 0.5085608410 0.7500000000 0.8648913482 -0.0834393435 1.8051487892 41.5317286792 -0.0006584362 0.2500000000 0.9081364619 7.0231121553 1.8051487892 42.1074756341 0.4987127184 0.2500000000 0.9209938121 10.7820613695 1.8051487892 44.4223747519 0.7631026885 0.2500000000 0.9717535186 3.2768207071 1.8051487892 44.4331859976 0.2357935383 0.2500000000 0.9717069128 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4415 0.0000 0.0002 14.2331 -0.0000 -0.0816 0.0000 0.8702 0.0000 -0.0000 7.2206 0.0000 0.0008 -0.0000 0.1374 -0.0245 -0.0000 45.7329 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.23312 a2= 7.22060 a3= 45.73297 a.u. a = 90.00000 b = 90.20099 g = 90.00000 deg. axis angle 19.16631 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4415 0.0000 0.0002 14.2331 -0.0000 -0.0816 0.0000 0.8702 0.0000 -0.0000 7.2206 0.0000 0.0008 -0.0000 0.1374 -0.0245 -0.0000 45.7329 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.293829666 5.415446368 12.019563095 0.000000000 2 8.411443275 5.415446368 10.610114451 0.000000000 3 3.805916825 1.805148789 9.291816087 0.000000000 4 10.464827424 1.805148789 9.114989799 0.000000000 5 0.061683977 1.805148789 6.840839132 0.000000000 6 6.983683767 1.805148789 6.166847998 0.000000000 7 0.001879184 5.415446368 4.201169690 0.000000000 8 7.128428819 5.415446368 3.600877997 0.000000000 9 3.369479605 5.415446368 1.285978879 0.000000000 10 10.874720267 5.415446368 1.275167633 0.000000000 11 9.857711309 1.805148789 33.688790536 0.000000000 12 5.740097700 1.805148789 35.098239180 0.000000000 13 10.345624150 5.415446368 36.416537544 0.000000000 14 3.686713551 5.415446368 36.593363832 0.000000000 15 -0.143244136 5.415446368 38.892059236 0.000000000 16 7.167857207 5.415446368 39.541505633 0.000000000 17 -0.083439343 1.805148789 41.531728679 0.000000000 18 7.023112155 1.805148789 42.107475634 0.000000000 19 10.782061370 1.805148789 44.422374752 0.000000000 20 3.276820707 1.805148789 44.433185998 0.000000000 === Symmetrized internal coordinates === 1 0.303186116 0.750000000 0.262983654 2 0.592308818 0.750000000 0.232319684 3 0.268564074 0.250000000 0.203319891 4 0.736390141 0.250000000 0.199704472 5 0.005191010 0.250000000 0.149585239 6 0.491439159 0.250000000 0.135108652 7 0.000658436 0.750000000 0.091863538 8 0.501287282 0.750000000 0.079006188 9 0.236897311 0.750000000 0.028246481 10 0.764206462 0.750000000 0.028293087 11 0.696813884 0.250000000 0.737016346 12 0.407691182 0.250000000 0.767680316 13 0.731435926 0.750000000 0.796680109 14 0.263609859 0.750000000 0.800295528 15 -0.005191010 0.750000000 0.850414761 16 0.508560841 0.750000000 0.864891348 17 -0.000658436 0.250000000 0.908136462 18 0.498712718 0.250000000 0.920993812 19 0.763102689 0.250000000 0.971753519 20 0.235793538 0.250000000 0.971706913 === Lattice parameters === a ,b ,c = 14.23312230 7.22059516 45.73297110 Bohr alpha,beta,gamma = 90.00000000 90.20098681 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 3.6103 0.0000 1.0000 0.0000 0.5000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 3.6103 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 59 KNXP,KNYP,KNZP = 19 10 59 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 59 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5093 40591 40591 !pwBS kgp_reduced = 40591 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40591 !kgp = 40591 !kgp_reduced = 40591 !|| ista_kngp, iend_kngp = 1, 2030, mp_kngp = 2030, kngp = 40591 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 790 n_rGpv = 19 10 59 mmdim = 38 20 118 !pwBS: g_list size = 38 20 118 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 54023104 155644608 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 131155776 145771968 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3263 0.0685 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1088 0.0685 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5111 5111 6329 !# JJT(=sum(iba)) = 10167 MEAN GRV = 3.99985518 !# pwbs kg_gamma = 0 ! iba( 1) = 5056, nbase( 5056, 1) = 6329 ! iba( 2) = 5111, nbase( 5111, 2) = 5739 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2030, mp_kgpm = 2030, kgpm = 40591 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5056 <> !|| ik = 2 iba( 2) = 5111 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002031467397 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2031467397D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40591 newldg = 13499 Ewald sum = 0.206770367697D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 14 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.87500 1 1 2 8 m_XC_cal_potential 0.08700 4 2 3 15 m_ES_Vnonlocal_W 0.03400 8 3 4 13 m_ES_WF_in_Rspace(1) 0.03200 42 4 5 11 betar_dot_Psi 0.03000 12 5 6 2 m_PP_vanderbilt_type 0.01900 2 6 7 10 modified_gram_schmidt 0.01600 4 7 8 16 evolve_WFs_in_subspace 0.01500 2 8 9 26 m_Force_term_drv_of_flmt 0.01500 1 9 10 4 m_PP_local_part 0.01300 1 10 11 12 energy_eigen_values 0.01100 4 11 12 22 m_CD_softpart 0.00700 1 12 13 25 m_CD_mix_pulay 0.00100 1 13 14 28 m_Force_term_Elocal_and_Epc 0.00100 1 14 <> ---- iteration(total, unitcell, ionic, elelctronic) = 6083 158 1 1 ---- TOTAL ENERGY FOR 6083 -TH ITER= -48.102448254706 edel = 0.305027D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.368440951711 HA= 211.995054628162 XC= -21.890033600477 LO= -513.979014349170 NL= 17.632736418168 EW= 206.770367696900 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 904, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 6083) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06100 23.28 6 1 2 17 decide_correction_vector 0.05500 20.99 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 16.79 54 3 4 20 prepare_Hloc_phi 0.04000 15.27 6 4 5 15 m_ES_Vnonlocal_W 0.03800 14.50 8 5 6 8 m_XC_cal_potential 0.02500 9.54 2 6 7 11 betar_dot_Psi 0.02200 8.40 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.73 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.58 6 9 10 22 m_CD_softpart 0.00700 2.67 1 10 Total cputime of ( 6083 )-th iteration 0.26200 / 1321.915 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6084 158 1 2 ---- TOTAL ENERGY FOR 6084 -TH ITER= -75.932463615211 edel = -0.278300D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.775023303474 HA= 303.356008688376 XC= -24.256999219632 LO= -615.332187169027 NL= 20.755323084698 EW= 206.770367696900 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 93, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6085 158 1 3 ---- TOTAL ENERGY FOR 6085 -TH ITER= -77.654538261624 edel = -0.172207D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.625461063472 HA= 302.121116427675 XC= -24.366443624068 LO= -613.441486850520 NL= 19.636759826981 EW= 206.770367696900 PC= 0.000000000000 EN= -0.000312802064 PHYSICALLY CORRECT ENERGY = -77.654381860592 ---- iteration(total, unitcell, ionic, elelctronic) = 6086 158 1 4 ---- TOTAL ENERGY FOR 6086 -TH ITER= -78.191578401042 edel = -0.537040D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.226771045409 HA= 296.171020557392 XC= -24.277371969981 LO= -607.029096327361 NL= 18.946730596599 EW= 206.770367696900 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6087 158 1 5 ---- TOTAL ENERGY FOR 6087 -TH ITER= -78.439568909165 edel = -0.247991D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.354525891066 HA= 292.421681692501 XC= -23.967712262150 LO= -601.701044213518 NL= 17.682612286036 EW= 206.770367696900 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6088 158 1 6 ---- TOTAL ENERGY FOR 6088 -TH ITER= -78.470084629300 edel = -0.305157D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.306468507040 HA= 291.699733111403 XC= -23.949378282516 LO= -600.881678348694 NL= 17.584402686567 EW= 206.770367696900 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6089 158 1 7 ---- TOTAL ENERGY FOR 6089 -TH ITER= -78.514694052390 edel = -0.446094D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.303548609128 HA= 290.137578318213 XC= -23.948442982934 LO= -599.266464313920 NL= 17.488718620224 EW= 206.770367696900 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6090 158 1 8 ---- TOTAL ENERGY FOR 6090 -TH ITER= -78.527478215283 edel = -0.127842D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.272966997092 HA= 289.599182184121 XC= -23.937020048510 LO= -598.689746479424 NL= 17.456771434538 EW= 206.770367696900 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6091 158 1 9 ---- TOTAL ENERGY FOR 6091 -TH ITER= -78.573681571111 edel = -0.462034D-01 : SOLVER = SUBMAT + RMM3 KI= 30.171269306464 HA= 286.828451722685 XC= -23.898847305625 LO= -595.866959981207 NL= 17.422036989671 EW= 206.770367696900 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1064, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 6091) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03500 21.88 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02600 16.25 36 2 3 11 betar_dot_Psi 0.02500 15.62 10 3 4 8 m_XC_cal_potential 0.02400 15.00 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.38 2 5 6 10 modified_gram_schmidt 0.01300 8.12 2 6 7 22 m_CD_softpart 0.00700 4.38 1 7 8 12 energy_eigen_values 0.00400 2.50 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 6091 )-th iteration 0.16000 / 1323.899 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6092 158 1 10 ---- TOTAL ENERGY FOR 6092 -TH ITER= -78.589115528357 edel = -0.154340D-01 : SOLVER = SUBMAT + RMM3 KI= 30.114991284224 HA= 285.152892286689 XC= -23.878518018654 LO= -594.144365807697 NL= 17.395517030182 EW= 206.770367696900 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 381, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6093 158 1 11 ---- TOTAL ENERGY FOR 6093 -TH ITER= -78.591787768938 edel = -0.267224D-02 : SOLVER = SUBMAT + RMM3 KI= 30.129604002745 HA= 285.341668166463 XC= -23.883185837268 LO= -594.356082125994 NL= 17.405840328216 EW= 206.770367696900 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2872, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6094 158 1 12 ---- TOTAL ENERGY FOR 6094 -TH ITER= -78.596188736781 edel = -0.440097D-02 : SOLVER = SUBMAT + RMM3 KI= 30.122255182310 HA= 284.387558143336 XC= -23.879609249122 LO= -593.400730462743 NL= 17.403969952537 EW= 206.770367696900 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3739, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6095 158 1 13 ---- TOTAL ENERGY FOR 6095 -TH ITER= -78.603203948919 edel = -0.701521D-02 : SOLVER = SUBMAT + RMM3 KI= 30.084953944215 HA= 283.066297540288 XC= -23.864966308676 LO= -592.052528228418 NL= 17.392671406772 EW= 206.770367696900 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4138, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6096 158 1 14 ---- TOTAL ENERGY FOR 6096 -TH ITER= -78.604393828954 edel = -0.118988D-02 : SOLVER = SUBMAT + RMM3 KI= 30.057922248360 HA= 282.233288634663 XC= -23.853344417618 LO= -591.192099075091 NL= 17.379471083832 EW= 206.770367696900 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3208, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6097 158 1 15 ---- TOTAL ENERGY FOR 6097 -TH ITER= -78.604823290402 edel = -0.429461D-03 : SOLVER = SUBMAT + RMM3 KI= 30.039272043079 HA= 282.231775077266 XC= -23.846837969660 LO= -591.165434347797 NL= 17.366034209810 EW= 206.770367696900 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2163, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6098 158 1 16 ---- TOTAL ENERGY FOR 6098 -TH ITER= -78.605034548412 edel = -0.211258D-03 : SOLVER = SUBMAT + RMM3 KI= 30.041011015889 HA= 282.528911946595 XC= -23.847814342798 LO= -591.466850931601 NL= 17.369340066602 EW= 206.770367696900 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6099 158 1 17 ---- TOTAL ENERGY FOR 6099 -TH ITER= -78.605055434666 edel = -0.208863D-04 : SOLVER = SUBMAT + RMM3 KI= 30.042246944562 HA= 282.648436464776 XC= -23.848794711974 LO= -591.587440014608 NL= 17.370128185679 EW= 206.770367696900 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6100 158 1 18 ---- TOTAL ENERGY FOR 6100 -TH ITER= -78.605113019185 edel = -0.575845D-04 : SOLVER = SUBMAT + RMM3 KI= 30.038774334600 HA= 282.582040546946 XC= -23.847380467126 LO= -591.516894598252 NL= 17.367979467747 EW= 206.770367696900 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6101 158 1 19 ---- TOTAL ENERGY FOR 6101 -TH ITER= -78.605176731365 edel = -0.637122D-04 : SOLVER = SUBMAT + RMM3 KI= 30.035811259175 HA= 282.423773073129 XC= -23.846106595391 LO= -591.356710779623 NL= 17.367688614445 EW= 206.770367696900 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6102 158 1 20 ---- TOTAL ENERGY FOR 6102 -TH ITER= -78.605180794861 edel = -0.406350D-05 : SOLVER = SUBMAT + RMM3 KI= 30.034636365476 HA= 282.358473647040 XC= -23.845612581643 LO= -591.290274801330 NL= 17.367228878695 EW= 206.770367696900 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6103 158 1 21 ---- TOTAL ENERGY FOR 6103 -TH ITER= -78.605185633911 edel = -0.483905D-05 : SOLVER = SUBMAT + RMM3 KI= 30.035648537974 HA= 282.371930078855 XC= -23.845993917619 LO= -591.305152792021 NL= 17.368014762000 EW= 206.770367696900 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6104 158 1 22 ---- TOTAL ENERGY FOR 6104 -TH ITER= -78.605186670699 edel = -0.103679D-05 : SOLVER = SUBMAT + RMM3 KI= 30.035597617388 HA= 282.370212866623 XC= -23.845957657087 LO= -591.303363208355 NL= 17.367956013831 EW= 206.770367696900 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6105 158 1 23 ---- TOTAL ENERGY FOR 6105 -TH ITER= -78.605187981569 edel = -0.131087D-05 : SOLVER = SUBMAT + RMM3 KI= 30.035919306465 HA= 282.382835728598 XC= -23.846087932074 LO= -591.316335528691 NL= 17.368112747234 EW= 206.770367696900 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6106 158 1 24 ---- TOTAL ENERGY FOR 6106 -TH ITER= -78.605188524273 edel = -0.542704D-06 : SOLVER = SUBMAT + RMM3 KI= 30.036024997294 HA= 282.390305562623 XC= -23.846122087613 LO= -591.323906690777 NL= 17.368141997300 EW= 206.770367696900 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6107 158 1 25 ---- TOTAL ENERGY FOR 6107 -TH ITER= -78.605188718123 edel = -0.193851D-06 : SOLVER = SUBMAT + RMM3 KI= 30.036151273316 HA= 282.399950253678 XC= -23.846170379969 LO= -591.333682939598 NL= 17.368195377550 EW= 206.770367696900 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6108 158 1 26 ---- TOTAL ENERGY FOR 6108 -TH ITER= -78.605188752192 edel = -0.340682D-07 : SOLVER = SUBMAT + RMM3 KI= 30.036157010980 HA= 282.402718408474 XC= -23.846170011094 LO= -591.336450516181 NL= 17.368188658730 EW= 206.770367696900 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6109 158 1 27 ---- TOTAL ENERGY FOR 6109 -TH ITER= -78.605188828778 edel = -0.765860D-07 : SOLVER = SUBMAT + RMM3 KI= 30.036124395308 HA= 282.399222056533 XC= -23.846155869344 LO= -591.332914771539 NL= 17.368167663364 EW= 206.770367696900 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6110 158 1 28 ---- TOTAL ENERGY FOR 6110 -TH ITER= -78.605188867624 edel = -0.388462D-07 : SOLVER = SUBMAT + RMM3 KI= 30.036048996957 HA= 282.397491548028 XC= -23.846126406841 LO= -591.331091181569 NL= 17.368120478901 EW= 206.770367696900 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6111 158 1 29 ---- TOTAL ENERGY FOR 6111 -TH ITER= -78.605188887992 edel = -0.203677D-07 : SOLVER = SUBMAT + RMM3 KI= 30.036044490223 HA= 282.397820284602 XC= -23.846124292546 LO= -591.331413396535 NL= 17.368116329365 EW= 206.770367696900 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6112 158 1 30 ---- TOTAL ENERGY FOR 6112 -TH ITER= -78.605188899529 edel = -0.115378D-07 : SOLVER = SUBMAT + RMM3 KI= 30.036028971631 HA= 282.396281967554 XC= -23.846118109531 LO= -591.329863532227 NL= 17.368114106143 EW= 206.770367696900 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6113 158 1 31 ---- TOTAL ENERGY FOR 6113 -TH ITER= -78.605188903646 edel = -0.411660D-08 : SOLVER = SUBMAT + RMM3 KI= 30.036025967029 HA= 282.396038053511 XC= -23.846116378943 LO= -591.329616542762 NL= 17.368112300618 EW= 206.770367696900 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6114 158 1 32 ---- TOTAL ENERGY FOR 6114 -TH ITER= -78.605188906429 edel = -0.278301D-08 : SOLVER = SUBMAT + RMM3 KI= 30.036029299613 HA= 282.396268583390 XC= -23.846117669992 LO= -591.329851775477 NL= 17.368114959137 EW= 206.770367696900 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6115 158 1 33 ---- TOTAL ENERGY FOR 6115 -TH ITER= -78.605188908036 edel = -0.160686D-08 : SOLVER = SUBMAT + RMM3 KI= 30.036029258810 HA= 282.396322713530 XC= -23.846117625905 LO= -591.329906066450 NL= 17.368115115079 EW= 206.770367696900 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1607D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 6115 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.293830 5.415446 12.019563 0.000011 0.000000 0.001003 0.001003 !forc 2 11 9.857711 1.805149 33.688791 -0.000011 0.000000 -0.001003 0.001003 !forc 3 2 8.411443 5.415446 10.610114 0.000020 0.000000 0.000995 0.000995 !forc 4 12 5.740098 1.805149 35.098239 -0.000020 0.000000 -0.000995 0.000995 !forc 5 4 10.464827 1.805149 9.114990 0.000050 0.000000 0.000785 0.000786 !forc 6 14 3.686714 5.415446 36.593364 -0.000050 0.000000 -0.000785 0.000786 !forc 7 13 10.345624 5.415446 36.416538 -0.000008 0.000000 -0.000708 0.000708 !forc 8 3 3.805917 1.805149 9.291816 0.000008 0.000000 0.000708 0.000708 !forc 9 5 0.061684 1.805149 6.840839 -0.000017 0.000000 0.000629 0.000629 !forc 10 15 -0.143244 5.415446 38.892059 0.000017 0.000000 -0.000629 0.000629 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 40591 newldg = 13499 Ewald sum = 0.206557470424D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 6115) >> no id subroutine name time(sec) r(%) count no(2) 1 8 m_XC_cal_potential 0.03500 16.67 3 1 2 13 m_ES_WF_in_Rspace(1) 0.03400 16.19 42 2 3 15 m_ES_Vnonlocal_W 0.03400 16.19 8 3 4 11 betar_dot_Psi 0.02600 12.38 12 4 5 10 modified_gram_schmidt 0.01700 8.10 4 5 6 16 evolve_WFs_in_subspace 0.01600 7.62 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 7.62 1 7 8 12 energy_eigen_values 0.01100 5.24 4 8 9 22 m_CD_softpart 0.00700 3.33 1 9 10 25 m_CD_mix_pulay 0.00100 0.48 1 10 Total cputime of ( 6115 )-th iteration 0.21000 / 1327.829 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6116 158 2 1 ---- TOTAL ENERGY FOR 6116 -TH ITER= -78.605216348258 edel = -0.274402D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.032457606898 HA= 282.185568347848 XC= -23.844641393136 LO= -590.903033558130 NL= 17.366962224320 EW= 206.557470423942 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 6116) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06400 24.43 6 1 2 17 decide_correction_vector 0.05500 20.99 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 16.79 54 3 4 20 prepare_Hloc_phi 0.04000 15.27 6 4 5 15 m_ES_Vnonlocal_W 0.03800 14.50 8 5 6 8 m_XC_cal_potential 0.02300 8.78 2 6 7 11 betar_dot_Psi 0.02100 8.02 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.73 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.58 6 9 10 22 m_CD_softpart 0.00800 3.05 1 10 Total cputime of ( 6116 )-th iteration 0.26200 / 1328.092 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6117 158 2 2 ---- TOTAL ENERGY FOR 6117 -TH ITER= -78.605216427381 edel = -0.791222D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.032346803971 HA= 282.176406103602 XC= -23.844604772592 LO= -590.893923013615 NL= 17.367088027312 EW= 206.557470423942 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6118 158 2 3 ---- TOTAL ENERGY FOR 6118 -TH ITER= -78.605216531272 edel = -0.103892D-06 : SOLVER = SUBMAT + RMM3 KI= 30.032407629869 HA= 282.178705959484 XC= -23.844630874057 LO= -590.896305156529 NL= 17.367135486019 EW= 206.557470423942 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 8 Subroutines ( 6118) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03500 21.88 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02700 16.88 36 2 3 8 m_XC_cal_potential 0.02300 14.37 2 3 4 11 betar_dot_Psi 0.02300 14.37 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.38 2 5 6 10 modified_gram_schmidt 0.01400 8.75 2 6 7 22 m_CD_softpart 0.00700 4.38 1 7 8 12 energy_eigen_values 0.00500 3.12 2 8 Total cputime of ( 6118 )-th iteration 0.16000 / 1328.513 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6119 158 2 4 ---- TOTAL ENERGY FOR 6119 -TH ITER= -78.605216603767 edel = -0.724944D-07 : SOLVER = SUBMAT + RMM3 KI= 30.032459132321 HA= 282.181371094300 XC= -23.844649152299 LO= -590.899027511294 NL= 17.367159409263 EW= 206.557470423942 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6120 158 2 5 ---- TOTAL ENERGY FOR 6120 -TH ITER= -78.605216654288 edel = -0.505213D-07 : SOLVER = SUBMAT + RMM3 KI= 30.032542042336 HA= 282.186524108804 XC= -23.844680190323 LO= -590.904290573546 NL= 17.367217534499 EW= 206.557470423942 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6121 158 2 6 ---- TOTAL ENERGY FOR 6121 -TH ITER= -78.605216656596 edel = -0.230803D-08 : SOLVER = SUBMAT + RMM3 KI= 30.032539795915 HA= 282.186445503977 XC= -23.844678302399 LO= -590.904212025192 NL= 17.367217947162 EW= 206.557470423942 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6122 158 2 7 ---- TOTAL ENERGY FOR 6122 -TH ITER= -78.605216656859 edel = -0.263157D-09 : SOLVER = SUBMAT + RMM3 KI= 30.032542062968 HA= 282.186540119299 XC= -23.844678669722 LO= -590.904314882494 NL= 17.367224289149 EW= 206.557470423942 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.2632D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.941200129842D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 6122 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.293870 5.415446 12.023072 -0.000012 0.000000 0.000941 0.000941 !forc 2 11 9.857671 1.805149 33.685282 0.000012 0.000000 -0.000941 0.000941 !forc 3 2 8.411514 5.415446 10.613596 0.000045 0.000000 0.000936 0.000937 !forc 4 12 5.740027 1.805149 35.094757 -0.000045 0.000000 -0.000936 0.000937 !forc 5 4 10.465001 1.805149 9.117736 -0.000005 0.000000 0.000759 0.000759 !forc 6 14 3.686540 5.415446 36.590617 0.000005 0.000000 -0.000759 0.000759 !forc 7 13 10.345595 5.415446 36.414059 -0.000038 0.000000 -0.000723 0.000724 !forc 8 3 3.805946 1.805149 9.294295 0.000038 0.000000 0.000723 0.000724 !forc 9 5 0.061623 1.805149 6.843039 -0.000011 0.000000 0.000572 0.000572 !forc 10 15 -0.143183 5.415446 38.889859 0.000011 0.000000 -0.000572 0.000572 STRESS TENSOR KI 0.0042356718 0.0000000000 0.0000095950 0.0000000000 0.0042398599 -0.0000000000 0.0000095950 -0.0000000000 0.0043042127 STRESS TENSOR G1 -0.0004202727 -0.0000000000 -0.0000044777 -0.0000000000 -0.0004185499 0.0000000000 -0.0000044777 0.0000000000 -0.0004305169 STRESS TENSOR G2 0.0002977893 0.0000000000 0.0000029694 0.0000000000 0.0002976768 -0.0000000000 0.0000029694 -0.0000000000 0.0003039892 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014317872 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014317872 0.0000000000 -0.0000000000 0.0000000000 -0.0014317872 STRESS TENSOR XC -0.0015542706 -0.0000000000 -0.0000015083 -0.0000000000 -0.0015526604 0.0000000000 -0.0000015083 0.0000000000 -0.0015583149 STRESS TENSOR LO -0.1213198004 -0.0000000000 0.0011063972 -0.0000000000 -0.1232162012 0.0000000000 0.0011063972 0.0000000000 0.1169078080 STRESS TENSOR HA 0.0585360013 0.0000000000 -0.0003725764 0.0000000000 0.0593295322 -0.0000000000 -0.0003725764 -0.0000000000 -0.0578259713 STRESS TENSOR NL 0.0051833076 0.0000000000 -0.0000517553 0.0000000000 0.0051856326 -0.0000000000 -0.0000517553 -0.0000000000 0.0051512553 STRESS TENSOR EW 0.0549211632 0.0000000000 -0.0006895975 0.0000000000 0.0560069867 -0.0000000000 -0.0006895975 -0.0000000000 -0.0669799607 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000020728 -0.0000000000 0.0000005548 -0.0000000000 -0.0000068502 0.0000000000 0.0000005548 0.0000000000 -0.0000009709 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000020728 -0.0000000000 0.0000005548 -0.0000000000 -0.0000068502 0.0000000000 0.0000005548 0.0000000000 -0.0000009709 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.29386951 5.41544637 12.02307187 0.3031894 0.7500000 0.2630604 !ion 2 8.41151447 5.41544637 10.61359629 0.5923143 0.7500000 0.2323958 !ion 3 3.80594631 1.80514879 9.29429456 0.2685665 0.2500000 0.2033741 !ion 4 10.46500105 1.80514879 9.11773625 0.7364027 0.2500000 0.1997645 !ion 5 0.06162285 1.80514879 6.84303946 0.0051870 0.2500000 0.1496333 !ion 6 6.98372428 1.80514879 6.16881441 0.4914423 0.2500000 0.1351517 !ion 7 0.00175345 5.41544637 4.20232254 0.0006497 0.7500000 0.0918887 !ion 8 7.12846008 5.41544637 3.60172625 0.5012896 0.7500000 0.0790247 !ion 9 3.36938938 5.41544637 1.28659512 0.2368910 0.7500000 0.0282600 !ion 10 10.87470878 5.41544637 1.27563864 0.7642057 0.7500000 0.0283034 !ion 11 9.85767146 1.80514879 33.68528176 0.6968106 0.2500000 0.7369396 !ion 12 5.74002651 1.80514879 35.09475734 0.4076857 0.2500000 0.7676042 !ion 13 10.34559466 5.41544637 36.41405908 0.7314335 0.7500000 0.7966259 !ion 14 3.68653993 5.41544637 36.59061738 0.2635973 0.7500000 0.8002355 !ion 15 -0.14318301 5.41544637 38.88985891 -0.0051870 0.7500000 0.8503667 !ion 16 7.16781669 5.41544637 39.53953922 0.5085577 0.7500000 0.8648483 !ion 17 -0.08331360 1.80514879 41.53057583 -0.0006497 0.2500000 0.9081113 !ion 18 7.02308089 1.80514879 42.10662738 0.4987104 0.2500000 0.9209753 !ion 19 10.78215160 1.80514879 44.42175851 0.7631090 0.2500000 0.9717400 !ion 20 3.27683219 1.80514879 44.43271499 0.2357943 0.2500000 0.9716966 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05839818 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.006525 0.017426 0.024503 0.071580 0.083005 0.099491 ik = 2 0.030384 0.043357 0.049910 0.098781 0.100003 0.130109 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.03500 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02600 36 3 4 11 betar_dot_Psi 0.02500 10 4 5 26 m_Force_term_drv_of_flmt 0.01700 1 5 6 16 evolve_WFs_in_subspace 0.01500 2 6 7 10 modified_gram_schmidt 0.01300 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00400 2 9 10 23 m_CD_hardpart 0.00100 1 10 11 30 m_CD_wd_chgq 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303189 0.750000 0.263060 4.2939 5.4154 12.0231 1 1 1 !** 2 0.592314 0.750000 0.232396 8.4115 5.4154 10.6136 1 1 1 !** 3 0.268566 0.250000 0.203374 3.8059 1.8051 9.2943 1 1 1 !** 4 0.736403 0.250000 0.199765 10.4650 1.8051 9.1177 1 1 1 !** 5 0.005187 0.250000 0.149633 0.0616 1.8051 6.8430 1 1 1 !** 6 0.491442 0.250000 0.135152 6.9837 1.8051 6.1688 1 1 1 !** 7 0.000650 0.750000 0.091889 0.0018 5.4154 4.2023 1 1 1 !** 8 0.501290 0.750000 0.079025 7.1285 5.4154 3.6017 1 1 1 !** 9 0.236891 0.750000 0.028260 3.3694 5.4154 1.2866 1 1 1 !** 10 0.764206 0.750000 0.028303 10.8747 5.4154 1.2756 1 1 1 !** 11 0.696811 0.250000 0.736940 9.8577 1.8051 33.6853 1 1 1 !** 12 0.407686 0.250000 0.767604 5.7400 1.8051 35.0948 1 1 1 !** 13 0.731434 0.750000 0.796626 10.3456 5.4154 36.4141 1 1 1 !** 14 0.263597 0.750000 0.800235 3.6865 5.4154 36.5906 1 1 1 !** 15 -0.005187 0.750000 0.850367 -0.1432 5.4154 38.8899 1 1 1 !** 16 0.508558 0.750000 0.864848 7.1678 5.4154 39.5395 1 1 1 !** 17 -0.000650 0.250000 0.908111 -0.0833 1.8051 41.5306 1 1 1 !** 18 0.498710 0.250000 0.920975 7.0231 1.8051 42.1066 1 1 1 !** 19 0.763109 0.250000 0.971740 10.7822 1.8051 44.4218 1 1 1 !** 20 0.235794 0.250000 0.971697 3.2768 1.8051 44.4327 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2331011338 -0.0000000000 -0.0245447379 b_vector -0.0000000000 7.2205951569 -0.0000000000 c_vector -0.0815601593 0.0000000000 45.7328983689 -- stress tensor obtained from iteration_unit_cell 158 -- 0.0000020728 -0.0000000000 0.0000005548 -0.0000000000 -0.0000068502 0.0000000000 0.0000005548 0.0000000000 -0.0000009709 -- current cps and pos -- 4.2938695100 5.4154463676 12.0230718663 0.3031893553 0.7500000000 0.2630603788 8.4115144676 5.4154463676 10.6135962893 0.5923142559 0.7500000000 0.2323958215 3.8059463135 1.8051487892 9.2942945551 0.2685664565 0.2500000000 0.2033740869 10.4650010489 1.8051487892 9.1177362519 0.7364026840 0.2500000000 0.1997645325 0.0616228538 1.8051487892 6.8430394588 0.0051869914 0.2500000000 0.1496333496 6.9837242828 1.8051487892 6.1688144118 0.4914422519 0.2500000000 0.1351516513 0.0017534451 5.4154463676 4.2023225359 0.0006497464 0.7500000000 0.0918887417 7.1284600798 5.4154463676 3.6017262541 0.5012895842 0.7500000000 0.0790247372 3.3693893757 5.4154463676 1.2865951244 0.2368910493 0.7500000000 0.0282599529 10.8747087823 5.4154463676 1.2756386437 0.7642057138 0.7500000000 0.0283033859 9.8576714645 1.8051487892 33.6852817647 0.6968106447 0.2500000000 0.7369396212 5.7400265069 1.8051487892 35.0947573417 0.4076857441 0.2500000000 0.7676041785 10.3455946610 5.4154463676 36.4140590759 0.7314335435 0.7500000000 0.7966259131 3.6865399256 5.4154463676 36.5906173791 0.2635973160 0.7500000000 0.8002354675 -0.1431830131 5.4154463676 38.8898589101 -0.0051869914 0.7500000000 0.8503666504 7.1678166918 5.4154463676 39.5395392192 0.5085577481 0.7500000000 0.8648483487 -0.0833136044 1.8051487892 41.5305758330 -0.0006497464 0.2500000000 0.9081112583 7.0230808948 1.8051487892 42.1066273769 0.4987104158 0.2500000000 0.9209752628 10.7821515988 1.8051487892 44.4217585066 0.7631089507 0.2500000000 0.9717400471 3.2768321922 1.8051487892 44.4327149873 0.2357942862 0.2500000000 0.9716966141 -- max. stress : 0.0000068502 -- -- force acting on the unit cell -- a_vector 0.0000294893 0.0000000000 0.0000079202 b_vector -0.0000000000 -0.0000494622 0.0000000000 c_vector 0.0000252030 -0.0000000000 -0.0000444452 !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0001339326 -0.0000000000 0.0000189843 b_vector -0.0000000000 -0.0007276700 -0.0000000000 c_vector 0.0000560928 0.0000000000 -0.0050756239 max: 0.0050756239 -- new lattice -- a_vector 14.2332350664 -0.0000000000 -0.0245257536 b_vector -0.0000000000 7.2198674869 -0.0000000000 c_vector -0.0815040664 0.0000000000 45.7278227450 -- new cps and pos -- 4.2939248728 5.4149006151 12.0217424266 0.3031893553 0.7500000000 0.2630603788 8.4116068336 5.4149006151 10.6124279802 0.5923142559 0.7500000000 0.2323958215 3.8059936911 1.8049668717 9.2932674033 0.2685664565 0.2500000000 0.2033740869 10.4651108826 1.8049668717 9.1167363024 0.7364026840 0.2500000000 0.1997645325 0.0616319419 1.8049668717 6.8422800747 0.0051869914 0.2500000000 0.1496333496 6.9837976840 1.8049668717 6.1681377626 0.4914422519 0.2500000000 0.1351516513 0.0017586865 5.4149006151 4.2018561555 0.0006497464 0.7500000000 0.0918887417 7.1285316515 5.4149006151 3.6013346709 0.5012895842 0.7500000000 0.0790247372 3.3694226884 5.4149006151 1.2864561847 0.2368910493 0.7500000000 0.0282599529 10.8748127220 5.4149006151 1.2755094943 0.7642057138 0.7500000000 0.0283033859 9.8578061272 1.8049668717 33.6815545648 0.6968106447 0.2500000000 0.7369396212 5.7401241664 1.8049668717 35.0908690113 0.4076857441 0.2500000000 0.7676041785 10.3457373088 5.4149006151 36.4100295882 0.7314335435 0.7500000000 0.7966259131 3.6866201173 5.4149006151 36.5865606891 0.2635973160 0.7500000000 0.8002354675 -0.1431360083 5.4149006151 38.8855426703 -0.0051869914 0.7500000000 0.8503666504 7.1679333160 5.4149006151 39.5351592289 0.5085577481 0.7500000000 0.8648483487 -0.0832627529 1.8049668717 41.5259665895 -0.0006497464 0.2500000000 0.9081112583 7.0231993485 1.8049668717 42.1019623205 0.4987104158 0.2500000000 0.9209752628 10.7823083116 1.8049668717 44.4168408067 0.7631089507 0.2500000000 0.9717400471 3.2769182780 1.8049668717 44.4277874971 0.2357942862 0.2500000000 0.9716966141 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4414 0.0000 0.0002 14.2332 -0.0000 -0.0815 0.0000 0.8703 0.0000 -0.0000 7.2199 0.0000 0.0008 -0.0000 0.1374 -0.0245 -0.0000 45.7278 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.23326 a2= 7.21987 a3= 45.72790 a.u. a = 90.00000 b = 90.20085 g = 90.00000 deg. axis angle 19.16809 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4414 0.0000 0.0002 14.2332 -0.0000 -0.0815 0.0000 0.8703 0.0000 -0.0000 7.2199 0.0000 0.0008 -0.0000 0.1374 -0.0245 -0.0000 45.7278 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.293924873 5.414900615 12.021742427 0.000000000 2 8.411606834 5.414900615 10.612427980 0.000000000 3 3.805993691 1.804966872 9.293267403 0.000000000 4 10.465110883 1.804966872 9.116736302 0.000000000 5 0.061631942 1.804966872 6.842280075 0.000000000 6 6.983797684 1.804966872 6.168137763 0.000000000 7 0.001758686 5.414900615 4.201856156 0.000000000 8 7.128531652 5.414900615 3.601334671 0.000000000 9 3.369422688 5.414900615 1.286456185 0.000000000 10 10.874812722 5.414900615 1.275509494 0.000000000 11 9.857806127 1.804966872 33.681554565 0.000000000 12 5.740124166 1.804966872 35.090869011 0.000000000 13 10.345737309 5.414900615 36.410029588 0.000000000 14 3.686620117 5.414900615 36.586560689 0.000000000 15 -0.143136008 5.414900615 38.885542670 0.000000000 16 7.167933316 5.414900615 39.535159229 0.000000000 17 -0.083262753 1.804966872 41.525966589 0.000000000 18 7.023199348 1.804966872 42.101962321 0.000000000 19 10.782308312 1.804966872 44.416840807 0.000000000 20 3.276918278 1.804966872 44.427787497 0.000000000 === Symmetrized internal coordinates === 1 0.303189355 0.750000000 0.263060379 2 0.592314256 0.750000000 0.232395822 3 0.268566456 0.250000000 0.203374087 4 0.736402684 0.250000000 0.199764533 5 0.005186991 0.250000000 0.149633350 6 0.491442252 0.250000000 0.135151651 7 0.000649746 0.750000000 0.091888742 8 0.501289584 0.750000000 0.079024737 9 0.236891049 0.750000000 0.028259953 10 0.764205714 0.750000000 0.028303386 11 0.696810645 0.250000000 0.736939621 12 0.407685744 0.250000000 0.767604178 13 0.731433544 0.750000000 0.796625913 14 0.263597316 0.750000000 0.800235467 15 -0.005186991 0.750000000 0.850366650 16 0.508557748 0.750000000 0.864848349 17 -0.000649746 0.250000000 0.908111258 18 0.498710416 0.250000000 0.920975263 19 0.763108951 0.250000000 0.971740047 20 0.235794286 0.250000000 0.971696614 === Lattice parameters === a ,b ,c = 14.23325620 7.21986749 45.72789538 Bohr alpha,beta,gamma = 90.00000000 90.20085052 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 3.6099 0.0000 1.0000 0.0000 0.5000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 3.6099 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 59 KNXP,KNYP,KNZP = 19 10 59 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 59 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5093 40587 40587 !pwBS kgp_reduced = 40587 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40587 !kgp = 40587 !kgp_reduced = 40587 !|| ista_kngp, iend_kngp = 1, 2030, mp_kngp = 2030, kngp = 40587 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 790 n_rGpv = 19 10 59 mmdim = 38 20 118 !pwBS: g_list size = 38 20 118 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 131512640 59017920 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 163940992 163941120 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3263 0.0685 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1088 0.0685 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5110 5110 6329 !# JJT(=sum(iba)) = 10164 MEAN GRV = 3.99979389 !# pwbs kg_gamma = 0 ! iba( 1) = 5054, nbase( 5054, 1) = 6329 ! iba( 2) = 5110, nbase( 5110, 2) = 5739 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2030, mp_kgpm = 2030, kgpm = 40587 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5054 <> !|| ik = 2 iba( 2) = 5110 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002031878522 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2031878522D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40587 newldg = 13487 Ewald sum = 0.206546638045D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.87000 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 15 m_ES_Vnonlocal_W 0.03500 8 3 4 13 m_ES_WF_in_Rspace(1) 0.03100 42 4 5 11 betar_dot_Psi 0.03100 12 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01700 1 7 8 16 evolve_WFs_in_subspace 0.01500 2 8 9 10 modified_gram_schmidt 0.01500 4 9 10 4 m_PP_local_part 0.01300 1 10 11 12 energy_eigen_values 0.00900 4 11 12 22 m_CD_softpart 0.00700 1 12 13 23 m_CD_hardpart 0.00100 1 13 14 14 m_ES_sort_eigen_values 0.00100 1 14 15 30 m_CD_wd_chgq 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 6123 159 1 1 ---- TOTAL ENERGY FOR 6123 -TH ITER= -50.024623629753 edel = 0.285806D+02 : SOLVER = SUBMAT + PKOSUGI KI= 50.703194125250 HA= 222.820870660137 XC= -21.921475140019 LO= -525.375088007869 NL= 17.201236687297 EW= 206.546638045451 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 486, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 6123) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.07000 26.02 6 1 2 17 decide_correction_vector 0.05900 21.93 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 15.99 54 3 4 20 prepare_Hloc_phi 0.03900 14.50 6 4 5 15 m_ES_Vnonlocal_W 0.03400 12.64 8 5 6 11 betar_dot_Psi 0.02400 8.92 10 6 7 8 m_XC_cal_potential 0.02400 8.92 2 7 8 16 evolve_WFs_in_subspace 0.01600 5.95 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01400 5.20 6 9 10 22 m_CD_softpart 0.00700 2.60 1 10 Total cputime of ( 6123 )-th iteration 0.26900 / 1330.489 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6124 159 1 2 ---- TOTAL ENERGY FOR 6124 -TH ITER= -75.961506695065 edel = -0.259369D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.811040694599 HA= 302.830585567082 XC= -24.298208351839 LO= -614.529615150935 NL= 20.678052500577 EW= 206.546638045451 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 44, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 6124) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06200 23.94 6 1 2 17 decide_correction_vector 0.05600 21.62 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04000 15.44 54 3 4 20 prepare_Hloc_phi 0.04000 15.44 6 4 5 15 m_ES_Vnonlocal_W 0.03400 13.13 8 5 6 11 betar_dot_Psi 0.02500 9.65 10 6 7 8 m_XC_cal_potential 0.02400 9.27 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.79 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.25 6 9 10 22 m_CD_softpart 0.00800 3.09 1 10 Total cputime of ( 6124 )-th iteration 0.25900 / 1330.748 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6125 159 1 3 ---- TOTAL ENERGY FOR 6125 -TH ITER= -77.796902657620 edel = -0.183540D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.705106596473 HA= 298.385664370505 XC= -24.397225116985 LO= -609.684297431484 NL= 19.647210878421 EW= 206.546638045451 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6126 159 1 4 ---- TOTAL ENERGY FOR 6126 -TH ITER= -78.245901217249 edel = -0.448999D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.208339624951 HA= 294.761535239230 XC= -24.275164812592 LO= -605.395627322141 NL= 18.908378007852 EW= 206.546638045451 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6127 159 1 5 ---- TOTAL ENERGY FOR 6127 -TH ITER= -78.442408180710 edel = -0.196507D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.347515323386 HA= 292.247387015561 XC= -23.966018557316 LO= -601.288459151587 NL= 17.670529143796 EW= 206.546638045451 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6128 159 1 6 ---- TOTAL ENERGY FOR 6128 -TH ITER= -78.468090047215 edel = -0.256819D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.316148122364 HA= 291.624691962913 XC= -23.952627254138 LO= -600.599383814667 NL= 17.596442890862 EW= 206.546638045451 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6129 159 1 7 ---- TOTAL ENERGY FOR 6129 -TH ITER= -78.524550840902 edel = -0.564608D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.308230860488 HA= 289.491688866119 XC= -23.950805054397 LO= -598.423837493715 NL= 17.503533935152 EW= 206.546638045451 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6130 159 1 8 ---- TOTAL ENERGY FOR 6130 -TH ITER= -78.541722438616 edel = -0.171716D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.234261149674 HA= 288.697105990881 XC= -23.923504451616 LO= -597.531096528813 NL= 17.434873355807 EW= 206.546638045451 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 523, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6131 159 1 9 ---- TOTAL ENERGY FOR 6131 -TH ITER= -78.581971916732 edel = -0.402495D-01 : SOLVER = SUBMAT + RMM3 KI= 30.145217578826 HA= 285.929505812359 XC= -23.889091637394 LO= -594.713260696873 NL= 17.399018980899 EW= 206.546638045451 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1111, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 6131) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03200 20.13 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02800 17.61 36 2 3 11 betar_dot_Psi 0.02300 14.47 10 3 4 8 m_XC_cal_potential 0.02300 14.47 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.43 2 5 6 10 modified_gram_schmidt 0.01300 8.18 2 6 7 22 m_CD_softpart 0.00700 4.40 1 7 8 12 energy_eigen_values 0.00600 3.77 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 6131 )-th iteration 0.15900 / 1332.465 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6132 159 1 10 ---- TOTAL ENERGY FOR 6132 -TH ITER= -78.591130512697 edel = -0.915860D-02 : SOLVER = SUBMAT + RMM3 KI= 30.109585023116 HA= 284.858792460689 XC= -23.876181783134 LO= -593.619416770141 NL= 17.389452511322 EW= 206.546638045451 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 23, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6133 159 1 11 ---- TOTAL ENERGY FOR 6133 -TH ITER= -78.590069127081 edel = 0.106139D-02 : SOLVER = SUBMAT + RMM3 KI= 30.138779502533 HA= 285.343066917572 XC= -23.886816690487 LO= -594.143941874093 NL= 17.412204971943 EW= 206.546638045451 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2250, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6134 159 1 12 ---- TOTAL ENERGY FOR 6134 -TH ITER= -78.591998827787 edel = -0.192970D-02 : SOLVER = SUBMAT + RMM3 KI= 30.143977558430 HA= 284.771499452377 XC= -23.887856893916 LO= -593.587408967226 NL= 17.421151977098 EW= 206.546638045451 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3400, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6135 159 1 13 ---- TOTAL ENERGY FOR 6135 -TH ITER= -78.602333340246 edel = -0.103345D-01 : SOLVER = SUBMAT + RMM3 KI= 30.095191059024 HA= 283.353522772117 XC= -23.868689331912 LO= -592.129761926825 NL= 17.400766041900 EW= 206.546638045451 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4324, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6136 159 1 14 ---- TOTAL ENERGY FOR 6136 -TH ITER= -78.604513525328 edel = -0.218019D-02 : SOLVER = SUBMAT + RMM3 KI= 30.058672928218 HA= 282.316190606341 XC= -23.854047914728 LO= -591.052968302903 NL= 17.381001112293 EW= 206.546638045451 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3381, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6137 159 1 15 ---- TOTAL ENERGY FOR 6137 -TH ITER= -78.604818974648 edel = -0.305449D-03 : SOLVER = SUBMAT + RMM3 KI= 30.043752781236 HA= 282.377279814018 XC= -23.848458514370 LO= -591.087972543064 NL= 17.363941442081 EW= 206.546638045451 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2987, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6138 159 1 16 ---- TOTAL ENERGY FOR 6138 -TH ITER= -78.605029283609 edel = -0.210309D-03 : SOLVER = SUBMAT + RMM3 KI= 30.032337918050 HA= 282.110771009210 XC= -23.844301144167 LO= -590.812104932500 NL= 17.361629820347 EW= 206.546638045451 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6139 159 1 17 ---- TOTAL ENERGY FOR 6139 -TH ITER= -78.605147671820 edel = -0.118388D-03 : SOLVER = SUBMAT + RMM3 KI= 30.039368271885 HA= 282.263543916808 XC= -23.847605907033 LO= -590.975731529033 NL= 17.368639530103 EW= 206.546638045451 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6140 159 1 18 ---- TOTAL ENERGY FOR 6140 -TH ITER= -78.605167202161 edel = -0.195303D-04 : SOLVER = SUBMAT + RMM3 KI= 30.036980451796 HA= 282.263171230441 XC= -23.846692071433 LO= -590.973383281708 NL= 17.368118423293 EW= 206.546638045451 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6141 159 1 19 ---- TOTAL ENERGY FOR 6141 -TH ITER= -78.605168114096 edel = -0.911936D-06 : SOLVER = SUBMAT + RMM3 KI= 30.037660758257 HA= 282.283972932939 XC= -23.846807573822 LO= -590.996010650669 NL= 17.369378373748 EW= 206.546638045451 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6142 159 1 20 ---- TOTAL ENERGY FOR 6142 -TH ITER= -78.605183190977 edel = -0.150769D-04 : SOLVER = SUBMAT + RMM3 KI= 30.036185701282 HA= 282.227077806886 XC= -23.846175679401 LO= -590.937398709439 NL= 17.368489644245 EW= 206.546638045451 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6143 159 1 21 ---- TOTAL ENERGY FOR 6143 -TH ITER= -78.605187526553 edel = -0.433558D-05 : SOLVER = SUBMAT + RMM3 KI= 30.035684515999 HA= 282.198587693675 XC= -23.845996384468 LO= -590.908379474001 NL= 17.368278076791 EW= 206.546638045451 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6144 159 1 22 ---- TOTAL ENERGY FOR 6144 -TH ITER= -78.605188985938 edel = -0.145939D-05 : SOLVER = SUBMAT + RMM3 KI= 30.034848356750 HA= 282.172410265482 XC= -23.845652603700 LO= -590.881290444790 NL= 17.367857394869 EW= 206.546638045451 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6145 159 1 23 ---- TOTAL ENERGY FOR 6145 -TH ITER= -78.605188988085 edel = -0.214666D-08 : SOLVER = SUBMAT + RMM3 KI= 30.034606946423 HA= 282.160251224548 XC= -23.845560211198 LO= -590.869005609586 NL= 17.367880616278 EW= 206.546638045451 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6146 159 1 24 ---- TOTAL ENERGY FOR 6146 -TH ITER= -78.605189070085 edel = -0.819997D-07 : SOLVER = SUBMAT + RMM3 KI= 30.034503518671 HA= 282.159706110727 XC= -23.845521688143 LO= -590.868336164996 NL= 17.367821108205 EW= 206.546638045451 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6147 159 1 25 ---- TOTAL ENERGY FOR 6147 -TH ITER= -78.605189527648 edel = -0.457563D-06 : SOLVER = SUBMAT + RMM3 KI= 30.034631005161 HA= 282.164005021861 XC= -23.845574981325 LO= -590.872787937342 NL= 17.367899318547 EW= 206.546638045451 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6148 159 1 26 ---- TOTAL ENERGY FOR 6148 -TH ITER= -78.605189938727 edel = -0.411080D-06 : SOLVER = SUBMAT + RMM3 KI= 30.034974221595 HA= 282.179162051940 XC= -23.845708079414 LO= -590.888301268782 NL= 17.368045090483 EW= 206.546638045451 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6149 159 1 27 ---- TOTAL ENERGY FOR 6149 -TH ITER= -78.605190012330 edel = -0.736032D-07 : SOLVER = SUBMAT + RMM3 KI= 30.034925181594 HA= 282.178442732469 XC= -23.845687219630 LO= -590.887508036728 NL= 17.367999284513 EW= 206.546638045451 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6150 159 1 28 ---- TOTAL ENERGY FOR 6150 -TH ITER= -78.605190031971 edel = -0.196402D-07 : SOLVER = SUBMAT + RMM3 KI= 30.034887869519 HA= 282.176908437901 XC= -23.845670088534 LO= -590.885945766686 NL= 17.367991470378 EW= 206.546638045451 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 6150) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03500 20.96 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02700 16.17 36 2 3 8 m_XC_cal_potential 0.02400 14.37 2 3 4 11 betar_dot_Psi 0.02300 13.77 10 4 5 16 evolve_WFs_in_subspace 0.02000 11.98 2 5 6 10 modified_gram_schmidt 0.01200 7.19 2 6 7 22 m_CD_softpart 0.00700 4.19 1 7 8 12 energy_eigen_values 0.00500 2.99 2 8 9 23 m_CD_hardpart 0.00100 0.60 1 9 10 25 m_CD_mix_pulay 0.00100 0.60 1 10 Total cputime of ( 6150 )-th iteration 0.16700 / 1335.511 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6151 159 1 29 ---- TOTAL ENERGY FOR 6151 -TH ITER= -78.605190064188 edel = -0.322177D-07 : SOLVER = SUBMAT + RMM3 KI= 30.034935106100 HA= 282.178973613967 XC= -23.845688194692 LO= -590.888057144927 NL= 17.368008509913 EW= 206.546638045451 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 6151) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03400 21.12 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02600 16.15 36 2 3 11 betar_dot_Psi 0.02500 15.53 10 3 4 8 m_XC_cal_potential 0.02300 14.29 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.70 2 5 6 10 modified_gram_schmidt 0.01300 8.07 2 6 7 22 m_CD_softpart 0.00700 4.35 1 7 8 12 energy_eigen_values 0.00500 3.11 2 8 9 25 m_CD_mix_pulay 0.00100 0.62 1 9 Total cputime of ( 6151 )-th iteration 0.16100 / 1335.672 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6152 159 1 30 ---- TOTAL ENERGY FOR 6152 -TH ITER= -78.605190093794 edel = -0.296061D-07 : SOLVER = SUBMAT + RMM3 KI= 30.034931049315 HA= 282.178545277305 XC= -23.845684027875 LO= -590.887609462856 NL= 17.367989024865 EW= 206.546638045451 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6153 159 1 31 ---- TOTAL ENERGY FOR 6153 -TH ITER= -78.605190103063 edel = -0.926832D-08 : SOLVER = SUBMAT + RMM3 KI= 30.034918745117 HA= 282.177844921712 XC= -23.845678878559 LO= -590.886898708298 NL= 17.367985771514 EW= 206.546638045451 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6154 159 1 32 ---- TOTAL ENERGY FOR 6154 -TH ITER= -78.605190104642 edel = -0.157964D-08 : SOLVER = SUBMAT + RMM3 KI= 30.034915239831 HA= 282.177594737249 XC= -23.845677027319 LO= -590.886644961040 NL= 17.367983861186 EW= 206.546638045451 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1580D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.979137428408D-03 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 6154 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.293925 5.414901 12.021742 -0.000006 0.000000 0.000979 0.000979 !forc 2 11 9.857806 1.804967 33.681555 0.000006 0.000000 -0.000979 0.000979 !forc 3 2 8.411607 5.414901 10.612428 0.000025 0.000000 0.000960 0.000960 !forc 4 12 5.740124 1.804967 35.090869 -0.000025 0.000000 -0.000960 0.000960 !forc 5 4 10.465111 1.804967 9.116736 0.000020 0.000000 0.000767 0.000767 !forc 6 14 3.686620 5.414901 36.586561 -0.000020 0.000000 -0.000767 0.000767 !forc 7 13 10.345737 5.414901 36.410030 -0.000030 0.000000 -0.000718 0.000718 !forc 8 3 3.805994 1.804967 9.293267 0.000030 0.000000 0.000718 0.000718 !forc 9 5 0.061632 1.804967 6.842280 -0.000011 0.000000 0.000599 0.000599 !forc 10 15 -0.143136 5.414901 38.885543 0.000011 0.000000 -0.000599 0.000599 STRESS TENSOR KI 0.0042367001 -0.0000000000 0.0000095886 -0.0000000000 0.0042411288 -0.0000000000 0.0000095886 -0.0000000000 0.0043055120 STRESS TENSOR G1 -0.0004203389 0.0000000000 -0.0000044767 0.0000000000 -0.0004186100 0.0000000000 -0.0000044767 0.0000000000 -0.0004305899 STRESS TENSOR G2 0.0002978412 -0.0000000000 0.0000029687 -0.0000000000 0.0002977241 -0.0000000000 0.0000029687 -0.0000000000 0.0003040453 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014321521 0.0000000000 0.0000000000 0.0000000000 -0.0014321521 0.0000000000 0.0000000000 0.0000000000 -0.0014321521 STRESS TENSOR XC -0.0015546498 0.0000000000 -0.0000015080 0.0000000000 -0.0015530379 0.0000000000 -0.0000015080 0.0000000000 -0.0015586967 STRESS TENSOR LO -0.1213402706 0.0000000000 0.0011062848 0.0000000000 -0.1232389589 0.0000000000 0.0011062848 0.0000000000 0.1169290398 STRESS TENSOR HA 0.0585457864 -0.0000000000 -0.0003724791 -0.0000000000 0.0593399338 -0.0000000000 -0.0003724791 -0.0000000000 -0.0578360963 STRESS TENSOR NL 0.0051845301 -0.0000000000 -0.0000518171 -0.0000000000 0.0051869956 -0.0000000000 -0.0000518171 -0.0000000000 0.0051525203 STRESS TENSOR EW 0.0549300655 -0.0000000000 -0.0006895357 -0.0000000000 0.0560175732 -0.0000000000 -0.0006895357 -0.0000000000 -0.0669928606 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000021617 0.0000000000 0.0000005335 0.0000000000 -0.0000063655 0.0000000000 0.0000005335 0.0000000000 -0.0000005816 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000021617 0.0000000000 0.0000005335 0.0000000000 -0.0000063655 0.0000000000 0.0000005335 0.0000000000 -0.0000005816 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.29392487 5.41490062 12.02174243 0.3031894 0.7500000 0.2630604 !ion 2 8.41160683 5.41490062 10.61242798 0.5923143 0.7500000 0.2323958 !ion 3 3.80599369 1.80496687 9.29326740 0.2685665 0.2500000 0.2033741 !ion 4 10.46511088 1.80496687 9.11673630 0.7364027 0.2500000 0.1997645 !ion 5 0.06163194 1.80496687 6.84228007 0.0051870 0.2500000 0.1496333 !ion 6 6.98379768 1.80496687 6.16813776 0.4914423 0.2500000 0.1351517 !ion 7 0.00175869 5.41490062 4.20185616 0.0006497 0.7500000 0.0918887 !ion 8 7.12853165 5.41490062 3.60133467 0.5012896 0.7500000 0.0790247 !ion 9 3.36942269 5.41490062 1.28645618 0.2368910 0.7500000 0.0282600 !ion 10 10.87481272 5.41490062 1.27550949 0.7642057 0.7500000 0.0283034 !ion 11 9.85780613 1.80496687 33.68155456 0.6968106 0.2500000 0.7369396 !ion 12 5.74012417 1.80496687 35.09086901 0.4076857 0.2500000 0.7676042 !ion 13 10.34573731 5.41490062 36.41002959 0.7314335 0.7500000 0.7966259 !ion 14 3.68662012 5.41490062 36.58656069 0.2635973 0.7500000 0.8002355 !ion 15 -0.14313601 5.41490062 38.88554267 -0.0051870 0.7500000 0.8503667 !ion 16 7.16793332 5.41490062 39.53515923 0.5085577 0.7500000 0.8648483 !ion 17 -0.08326275 1.80496687 41.52596659 -0.0006497 0.2500000 0.9081113 !ion 18 7.02319935 1.80496687 42.10196232 0.4987104 0.2500000 0.9209753 !ion 19 10.78230831 1.80496687 44.41684081 0.7631090 0.2500000 0.9717400 !ion 20 3.27691828 1.80496687 44.42778750 0.2357943 0.2500000 0.9716966 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.06229871 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.006559 0.017475 0.024552 0.071621 0.083049 0.099537 ik = 2 0.030431 0.043412 0.049966 0.098840 0.100063 0.130290 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.03300 8 2 3 13 m_ES_WF_in_Rspace(1) 0.03000 36 3 4 11 betar_dot_Psi 0.02200 10 4 5 16 evolve_WFs_in_subspace 0.01600 2 5 6 26 m_Force_term_drv_of_flmt 0.01600 1 6 7 10 modified_gram_schmidt 0.01300 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00600 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 23 m_CD_hardpart 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303189 0.750000 0.263060 4.2939 5.4149 12.0217 1 1 1 !** 2 0.592314 0.750000 0.232396 8.4116 5.4149 10.6124 1 1 1 !** 3 0.268566 0.250000 0.203374 3.8060 1.8050 9.2933 1 1 1 !** 4 0.736403 0.250000 0.199765 10.4651 1.8050 9.1167 1 1 1 !** 5 0.005187 0.250000 0.149633 0.0616 1.8050 6.8423 1 1 1 !** 6 0.491442 0.250000 0.135152 6.9838 1.8050 6.1681 1 1 1 !** 7 0.000650 0.750000 0.091889 0.0018 5.4149 4.2019 1 1 1 !** 8 0.501290 0.750000 0.079025 7.1285 5.4149 3.6013 1 1 1 !** 9 0.236891 0.750000 0.028260 3.3694 5.4149 1.2865 1 1 1 !** 10 0.764206 0.750000 0.028303 10.8748 5.4149 1.2755 1 1 1 !** 11 0.696811 0.250000 0.736940 9.8578 1.8050 33.6816 1 1 1 !** 12 0.407686 0.250000 0.767604 5.7401 1.8050 35.0909 1 1 1 !** 13 0.731434 0.750000 0.796626 10.3457 5.4149 36.4100 1 1 1 !** 14 0.263597 0.750000 0.800235 3.6866 5.4149 36.5866 1 1 1 !** 15 -0.005187 0.750000 0.850367 -0.1431 5.4149 38.8855 1 1 1 !** 16 0.508558 0.750000 0.864848 7.1679 5.4149 39.5352 1 1 1 !** 17 -0.000650 0.250000 0.908111 -0.0833 1.8050 41.5260 1 1 1 !** 18 0.498710 0.250000 0.920975 7.0232 1.8050 42.1020 1 1 1 !** 19 0.763109 0.250000 0.971740 10.7823 1.8050 44.4168 1 1 1 !** 20 0.235794 0.250000 0.971697 3.2769 1.8050 44.4278 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2332350664 -0.0000000000 -0.0245257536 b_vector -0.0000000000 7.2198674869 -0.0000000000 c_vector -0.0815040664 0.0000000000 45.7278227450 -- stress tensor obtained from iteration_unit_cell 159 -- 0.0000021617 0.0000000000 0.0000005335 0.0000000000 -0.0000063655 0.0000000000 0.0000005335 0.0000000000 -0.0000005816 -- current cps and pos -- 4.2939248728 5.4149006151 12.0217424266 0.3031893553 0.7500000000 0.2630603788 8.4116068336 5.4149006151 10.6124279802 0.5923142559 0.7500000000 0.2323958215 3.8059936911 1.8049668717 9.2932674033 0.2685664565 0.2500000000 0.2033740869 10.4651108826 1.8049668717 9.1167363024 0.7364026840 0.2500000000 0.1997645325 0.0616319419 1.8049668717 6.8422800747 0.0051869914 0.2500000000 0.1496333496 6.9837976840 1.8049668717 6.1681377626 0.4914422519 0.2500000000 0.1351516513 0.0017586865 5.4149006151 4.2018561555 0.0006497464 0.7500000000 0.0918887417 7.1285316515 5.4149006151 3.6013346709 0.5012895842 0.7500000000 0.0790247372 3.3694226884 5.4149006151 1.2864561847 0.2368910493 0.7500000000 0.0282599529 10.8748127220 5.4149006151 1.2755094943 0.7642057138 0.7500000000 0.0283033859 9.8578061272 1.8049668717 33.6815545648 0.6968106447 0.2500000000 0.7369396212 5.7401241664 1.8049668717 35.0908690113 0.4076857441 0.2500000000 0.7676041785 10.3457373088 5.4149006151 36.4100295882 0.7314335435 0.7500000000 0.7966259131 3.6866201173 5.4149006151 36.5865606891 0.2635973160 0.7500000000 0.8002354675 -0.1431360083 5.4149006151 38.8855426703 -0.0051869914 0.7500000000 0.8503666504 7.1679333160 5.4149006151 39.5351592289 0.5085577481 0.7500000000 0.8648483487 -0.0832627529 1.8049668717 41.5259665895 -0.0006497464 0.2500000000 0.9081112583 7.0231993485 1.8049668717 42.1019623205 0.4987104158 0.2500000000 0.9209752628 10.7823083116 1.8049668717 44.4168408067 0.7631089507 0.2500000000 0.9717400471 3.2769182780 1.8049668717 44.4277874971 0.2357942862 0.2500000000 0.9716966141 -- max. stress : 0.0000063655 -- -- force acting on the unit cell -- a_vector 0.0000307555 0.0000000000 0.0000076083 b_vector -0.0000000000 -0.0000459579 0.0000000000 c_vector 0.0000242215 -0.0000000000 -0.0000266370 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0001244081 -0.0000000000 0.0000212716 b_vector -0.0000000000 -0.0005297565 -0.0000000000 c_vector 0.0000648785 -0.0000000000 -0.0033531153 max: 0.0033531153 -- new lattice -- a_vector 14.2333594745 -0.0000000000 -0.0245044820 b_vector -0.0000000000 7.2193377304 -0.0000000000 c_vector -0.0814391880 0.0000000000 45.7244696297 -- new cps and pos -- 4.2939796589 5.4145032978 12.0208668042 0.3031893553 0.7500000000 0.2630603788 8.4116955997 5.4145032978 10.6116613297 0.5923142559 0.7500000000 0.2323958215 3.8060402976 1.8048344326 9.2925911794 0.2685664565 0.2500000000 0.2033740869 10.4652154575 1.8048344326 9.1160821333 0.7364026840 0.2500000000 0.1997645325 0.0616422952 1.8048344326 6.8417784471 0.0051869914 0.2500000000 0.1496333496 6.9838675918 1.8048344326 6.1676950372 0.4914422519 0.2500000000 0.1351516513 0.0017647289 5.4145032978 4.2015480558 0.0006497464 0.7500000000 0.0918887417 7.1285991430 5.4145032978 3.6010803551 0.5012895842 0.7500000000 0.0790247372 3.3694539930 5.4145032978 1.2863664649 0.2368910493 0.7500000000 0.0282599529 10.8749096316 5.4145032978 1.2754308456 0.7642057138 0.7500000000 0.0283033859 9.8579406276 1.8048344326 33.6790983436 0.6968106447 0.2500000000 0.7369396212 5.7402246868 1.8048344326 35.0883038181 0.4076857441 0.2500000000 0.7676041785 10.3458799890 5.4145032978 36.4073739684 0.7314335435 0.7500000000 0.7966259131 3.6867048290 5.4145032978 36.5838830144 0.2635973160 0.7500000000 0.8002354675 -0.1430814831 5.4145032978 38.8826911826 -0.0051869914 0.7500000000 0.8503666504 7.1680526947 5.4145032978 39.5322701105 0.5085577481 0.7500000000 0.8648483487 -0.0832039169 1.8048344326 41.5229215740 -0.0006497464 0.2500000000 0.9081112583 7.0233211435 1.8048344326 42.0988847927 0.4987104158 0.2500000000 0.9209752628 10.7824662935 1.8048344326 44.4135986829 0.7631089507 0.2500000000 0.9717400471 3.2770106549 1.8048344326 44.4245343021 0.2357942862 0.2500000000 0.9716966141 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4414 0.0000 0.0002 14.2334 -0.0000 -0.0814 0.0000 0.8703 0.0000 -0.0000 7.2193 0.0000 0.0008 -0.0000 0.1374 -0.0245 -0.0000 45.7245 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.23338 a2= 7.21934 a3= 45.72454 a.u. a = 90.00000 b = 90.20069 g = 90.00000 deg. axis angle 19.16931 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4414 0.0000 0.0002 14.2334 -0.0000 -0.0814 0.0000 0.8703 0.0000 -0.0000 7.2193 0.0000 0.0008 -0.0000 0.1374 -0.0245 -0.0000 45.7245 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.293979659 5.414503298 12.020866804 0.000000000 2 8.411695600 5.414503298 10.611661330 0.000000000 3 3.806040298 1.804834433 9.292591179 0.000000000 4 10.465215457 1.804834433 9.116082133 0.000000000 5 0.061642295 1.804834433 6.841778447 0.000000000 6 6.983867592 1.804834433 6.167695037 0.000000000 7 0.001764729 5.414503298 4.201548056 0.000000000 8 7.128599143 5.414503298 3.601080355 0.000000000 9 3.369453993 5.414503298 1.286366465 0.000000000 10 10.874909632 5.414503298 1.275430846 0.000000000 11 9.857940628 1.804834433 33.679098344 0.000000000 12 5.740224687 1.804834433 35.088303818 0.000000000 13 10.345879989 5.414503298 36.407373968 0.000000000 14 3.686704829 5.414503298 36.583883014 0.000000000 15 -0.143081483 5.414503298 38.882691183 0.000000000 16 7.168052695 5.414503298 39.532270111 0.000000000 17 -0.083203917 1.804834433 41.522921574 0.000000000 18 7.023321144 1.804834433 42.098884793 0.000000000 19 10.782466294 1.804834433 44.413598683 0.000000000 20 3.277010655 1.804834433 44.424534302 0.000000000 === Symmetrized internal coordinates === 1 0.303189355 0.750000000 0.263060379 2 0.592314256 0.750000000 0.232395822 3 0.268566456 0.250000000 0.203374087 4 0.736402684 0.250000000 0.199764533 5 0.005186991 0.250000000 0.149633350 6 0.491442252 0.250000000 0.135151651 7 0.000649746 0.750000000 0.091888742 8 0.501289584 0.750000000 0.079024737 9 0.236891049 0.750000000 0.028259953 10 0.764205714 0.750000000 0.028303386 11 0.696810645 0.250000000 0.736939621 12 0.407685744 0.250000000 0.767604178 13 0.731433544 0.750000000 0.796625913 14 0.263597316 0.750000000 0.800235467 15 -0.005186991 0.750000000 0.850366650 16 0.508557748 0.750000000 0.864848349 17 -0.000649746 0.250000000 0.908111258 18 0.498710416 0.250000000 0.920975263 19 0.763108951 0.250000000 0.971740047 20 0.235794286 0.250000000 0.971696614 === Lattice parameters === a ,b ,c = 14.23338057 7.21933773 45.72454215 Bohr alpha,beta,gamma = 90.00000000 90.20069022 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 3.6097 0.0000 1.0000 0.0000 0.5000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 3.6097 -0.0000 -1.0000 -0.0000 0.5000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 59 KNXP,KNYP,KNZP = 19 10 59 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 59 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5089 40579 40579 !pwBS kgp_reduced = 40579 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40579 !kgp = 40579 !kgp_reduced = 40579 !|| ista_kngp, iend_kngp = 1, 2029, mp_kngp = 2029, kngp = 40579 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 790 n_rGpv = 19 10 59 mmdim = 38 20 118 !pwBS: g_list size = 38 20 118 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 81979392 142000960 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 155642944 59009728 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3264 0.0685 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1088 0.0685 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5110 5110 6329 !# JJT(=sum(iba)) = 10162 MEAN GRV = 3.99940342 !# pwbs kg_gamma = 0 ! iba( 1) = 5052, nbase( 5052, 1) = 6329 ! iba( 2) = 5110, nbase( 5110, 2) = 5739 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2029, mp_kgpm = 2029, kgpm = 40579 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5052 <> !|| ik = 2 iba( 2) = 5110 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002032158865 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2032158865D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40579 newldg = 13487 Ewald sum = 0.206540621637D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.87000 1 1 2 8 m_XC_cal_potential 0.08700 4 2 3 13 m_ES_WF_in_Rspace(1) 0.03600 42 3 4 15 m_ES_Vnonlocal_W 0.03300 8 4 5 11 betar_dot_Psi 0.02600 12 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 10 modified_gram_schmidt 0.01700 4 7 8 16 evolve_WFs_in_subspace 0.01600 2 8 9 26 m_Force_term_drv_of_flmt 0.01600 1 9 10 4 m_PP_local_part 0.01300 1 10 11 12 energy_eigen_values 0.01200 4 11 12 22 m_CD_softpart 0.00700 1 12 13 25 m_CD_mix_pulay 0.00100 1 13 14 23 m_CD_hardpart 0.00100 1 14 15 30 m_CD_wd_chgq 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 6155 160 1 1 ---- TOTAL ENERGY FOR 6155 -TH ITER= -50.015022475949 edel = 0.285902D+02 : SOLVER = SUBMAT + PKOSUGI KI= 50.729461304512 HA= 222.728218284821 XC= -21.925148403264 LO= -525.284955922768 NL= 17.196780623822 EW= 206.540621636928 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 531, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 6155) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06100 23.64 6 1 2 17 decide_correction_vector 0.05600 21.71 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04000 15.50 54 3 4 20 prepare_Hloc_phi 0.03900 15.12 6 4 5 15 m_ES_Vnonlocal_W 0.03800 14.73 8 5 6 8 m_XC_cal_potential 0.02300 8.91 2 6 7 11 betar_dot_Psi 0.02200 8.53 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.81 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.65 6 9 10 22 m_CD_softpart 0.00700 2.71 1 10 Total cputime of ( 6155 )-th iteration 0.25800 / 1337.491 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6156 160 1 2 ---- TOTAL ENERGY FOR 6156 -TH ITER= -75.984789688644 edel = -0.259698D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.785522561801 HA= 303.054055994179 XC= -24.297966601782 LO= -614.745953277813 NL= 20.678929998044 EW= 206.540621636928 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 21, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6157 160 1 3 ---- TOTAL ENERGY FOR 6157 -TH ITER= -77.799179284795 edel = -0.181439D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.700500318166 HA= 298.452606319968 XC= -24.397462049885 LO= -609.749523687974 NL= 19.654078178002 EW= 206.540621636928 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6158 160 1 4 ---- TOTAL ENERGY FOR 6158 -TH ITER= -78.245739732497 edel = -0.446560D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.208645273913 HA= 294.759026937219 XC= -24.275687000210 LO= -605.389269302536 NL= 18.910922722190 EW= 206.540621636928 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6159 160 1 5 ---- TOTAL ENERGY FOR 6159 -TH ITER= -78.443667841672 edel = -0.197928D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.346265204912 HA= 292.200069888084 XC= -23.965822651859 LO= -601.234064143105 NL= 17.669262223368 EW= 206.540621636928 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6160 160 1 6 ---- TOTAL ENERGY FOR 6160 -TH ITER= -78.468626588800 edel = -0.249587D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.316449065286 HA= 291.600634146246 XC= -23.952896868511 LO= -600.569534551535 NL= 17.596099982787 EW= 206.540621636928 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6161 160 1 7 ---- TOTAL ENERGY FOR 6161 -TH ITER= -78.524309204863 edel = -0.556826D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.309336606029 HA= 289.498747522233 XC= -23.951327696614 LO= -598.425959843225 NL= 17.504272569786 EW= 206.540621636928 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6162 160 1 8 ---- TOTAL ENERGY FOR 6162 -TH ITER= -78.541289391929 edel = -0.169802D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.236560192551 HA= 288.713912851968 XC= -23.924438132959 LO= -597.544202209836 NL= 17.436256269420 EW= 206.540621636928 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 520, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6163 160 1 9 ---- TOTAL ENERGY FOR 6163 -TH ITER= -78.582257287255 edel = -0.409679D-01 : SOLVER = SUBMAT + RMM3 KI= 30.146424144190 HA= 285.897666686505 XC= -23.889615787520 LO= -594.676483584889 NL= 17.399129617531 EW= 206.540621636928 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1119, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 6163) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03400 21.25 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03100 19.38 36 2 3 8 m_XC_cal_potential 0.02400 15.00 2 3 4 11 betar_dot_Psi 0.02300 14.38 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.38 2 5 6 10 modified_gram_schmidt 0.01400 8.75 2 6 7 22 m_CD_softpart 0.00700 4.38 1 7 8 12 energy_eigen_values 0.00500 3.12 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 6163 )-th iteration 0.16000 / 1339.466 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6164 160 1 10 ---- TOTAL ENERGY FOR 6164 -TH ITER= -78.591336403055 edel = -0.907912D-02 : SOLVER = SUBMAT + RMM3 KI= 30.110674319645 HA= 284.828712142944 XC= -23.876662738189 LO= -593.584008253710 NL= 17.389326489327 EW= 206.540621636928 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 10, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6165 160 1 11 ---- TOTAL ENERGY FOR 6165 -TH ITER= -78.590096285127 edel = 0.124012D-02 : SOLVER = SUBMAT + RMM3 KI= 30.141978261992 HA= 285.336560537310 XC= -23.888030364818 LO= -594.135067891629 NL= 17.413841535090 EW= 206.540621636928 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2276, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6166 160 1 12 ---- TOTAL ENERGY FOR 6166 -TH ITER= -78.592666351979 edel = -0.257007D-02 : SOLVER = SUBMAT + RMM3 KI= 30.144192757824 HA= 284.697502736625 XC= -23.887972973292 LO= -593.508027220316 NL= 17.421016710252 EW= 206.540621636928 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3537, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6167 160 1 13 ---- TOTAL ENERGY FOR 6167 -TH ITER= -78.602660774839 edel = -0.999442D-02 : SOLVER = SUBMAT + RMM3 KI= 30.094088511099 HA= 283.252568442890 XC= -23.868278685898 LO= -592.021868627352 NL= 17.400207947494 EW= 206.540621636928 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4332, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6168 160 1 14 ---- TOTAL ENERGY FOR 6168 -TH ITER= -78.604484405845 edel = -0.182363D-02 : SOLVER = SUBMAT + RMM3 KI= 30.057663625382 HA= 282.240373180340 XC= -23.853714045754 LO= -590.969455550935 NL= 17.380026748194 EW= 206.540621636928 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3264, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6169 160 1 15 ---- TOTAL ENERGY FOR 6169 -TH ITER= -78.604825458375 edel = -0.341053D-03 : SOLVER = SUBMAT + RMM3 KI= 30.045070677862 HA= 282.370926073821 XC= -23.849049665459 LO= -591.077007848355 NL= 17.364613666827 EW= 206.540621636928 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2934, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 6169) >> no id subroutine name time(sec) r(%) count no(2) 1 8 m_XC_cal_potential 0.03500 20.35 2 1 2 15 m_ES_Vnonlocal_W 0.03400 19.77 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02500 14.53 36 3 4 11 betar_dot_Psi 0.02400 13.95 10 4 5 16 evolve_WFs_in_subspace 0.01500 8.72 2 5 6 10 modified_gram_schmidt 0.01300 7.56 2 6 7 22 m_CD_softpart 0.00700 4.07 1 7 8 12 energy_eigen_values 0.00500 2.91 2 8 9 23 m_CD_hardpart 0.00100 0.58 1 9 10 25 m_CD_mix_pulay 0.00100 0.58 1 10 Total cputime of ( 6169 )-th iteration 0.17200 / 1340.441 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6170 160 1 16 ---- TOTAL ENERGY FOR 6170 -TH ITER= -78.605024466975 edel = -0.199009D-03 : SOLVER = SUBMAT + RMM3 KI= 30.034910241789 HA= 282.143075682949 XC= -23.845367787137 LO= -590.840831279418 NL= 17.362567037915 EW= 206.540621636928 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 6170) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03400 20.99 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02800 17.28 36 2 3 8 m_XC_cal_potential 0.02400 14.81 2 3 4 11 betar_dot_Psi 0.02200 13.58 10 4 5 16 evolve_WFs_in_subspace 0.01700 10.49 2 5 6 10 modified_gram_schmidt 0.01300 8.02 2 6 7 22 m_CD_softpart 0.00700 4.32 1 7 8 12 energy_eigen_values 0.00500 3.09 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 10 25 m_CD_mix_pulay 0.00100 0.62 1 10 Total cputime of ( 6170 )-th iteration 0.16200 / 1340.603 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6171 160 1 17 ---- TOTAL ENERGY FOR 6171 -TH ITER= -78.605118892954 edel = -0.944260D-04 : SOLVER = SUBMAT + RMM3 KI= 30.041531529869 HA= 282.285677759165 XC= -23.848509395266 LO= -590.993820654035 NL= 17.369380230385 EW= 206.540621636928 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6172 160 1 18 ---- TOTAL ENERGY FOR 6172 -TH ITER= -78.605140763291 edel = -0.218703D-04 : SOLVER = SUBMAT + RMM3 KI= 30.038879683349 HA= 282.271279006758 XC= -23.847479631031 LO= -590.977178799281 NL= 17.368737339987 EW= 206.540621636928 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6173 160 1 19 ---- TOTAL ENERGY FOR 6173 -TH ITER= -78.605144699914 edel = -0.393662D-05 : SOLVER = SUBMAT + RMM3 KI= 30.039343486145 HA= 282.283032868166 XC= -23.847512954295 LO= -590.990557347241 NL= 17.369927610383 EW= 206.540621636928 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6174 160 1 20 ---- TOTAL ENERGY FOR 6174 -TH ITER= -78.605161577203 edel = -0.168773D-04 : SOLVER = SUBMAT + RMM3 KI= 30.037718122483 HA= 282.219554574464 XC= -23.846803898805 LO= -590.925154132811 NL= 17.368902120539 EW= 206.540621636928 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6175 160 1 21 ---- TOTAL ENERGY FOR 6175 -TH ITER= -78.605165824160 edel = -0.424696D-05 : SOLVER = SUBMAT + RMM3 KI= 30.037195514400 HA= 282.189595783000 XC= -23.846623166382 LO= -590.894644504945 NL= 17.368688912840 EW= 206.540621636928 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6176 160 1 22 ---- TOTAL ENERGY FOR 6176 -TH ITER= -78.605166781737 edel = -0.957576D-06 : SOLVER = SUBMAT + RMM3 KI= 30.036438185780 HA= 282.164547570568 XC= -23.846309502601 LO= -590.868768035006 NL= 17.368303362594 EW= 206.540621636928 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6177 160 1 23 ---- TOTAL ENERGY FOR 6177 -TH ITER= -78.605166710904 edel = 0.708327D-07 : SOLVER = SUBMAT + RMM3 KI= 30.036248486568 HA= 282.154444813454 XC= -23.846241171638 LO= -590.858591649762 NL= 17.368351173547 EW= 206.540621636928 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6178 160 1 24 ---- TOTAL ENERGY FOR 6178 -TH ITER= -78.605166823538 edel = -0.112634D-06 : SOLVER = SUBMAT + RMM3 KI= 30.036139499893 HA= 282.154544183448 XC= -23.846202784576 LO= -590.858573953596 NL= 17.368304594365 EW= 206.540621636928 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6179 160 1 25 ---- TOTAL ENERGY FOR 6179 -TH ITER= -78.605167239857 edel = -0.416319D-06 : SOLVER = SUBMAT + RMM3 KI= 30.036265231558 HA= 282.159289617545 XC= -23.846257617444 LO= -590.863482900249 NL= 17.368396791804 EW= 206.540621636928 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6180 160 1 26 ---- TOTAL ENERGY FOR 6180 -TH ITER= -78.605167663280 edel = -0.423422D-06 : SOLVER = SUBMAT + RMM3 KI= 30.036586707154 HA= 282.174492193338 XC= -23.846383789243 LO= -590.879024897720 NL= 17.368540486263 EW= 206.540621636928 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6181 160 1 27 ---- TOTAL ENERGY FOR 6181 -TH ITER= -78.605167703015 edel = -0.397358D-07 : SOLVER = SUBMAT + RMM3 KI= 30.036562177144 HA= 282.174914915703 XC= -23.846373701209 LO= -590.879401840582 NL= 17.368509109001 EW= 206.540621636928 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6182 160 1 28 ---- TOTAL ENERGY FOR 6182 -TH ITER= -78.605167709600 edel = -0.658473D-08 : SOLVER = SUBMAT + RMM3 KI= 30.036506017109 HA= 282.172428375448 XC= -23.846351339760 LO= -590.876873499986 NL= 17.368501100661 EW= 206.540621636928 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6183 160 1 29 ---- TOTAL ENERGY FOR 6183 -TH ITER= -78.605167715774 edel = -0.617356D-08 : SOLVER = SUBMAT + RMM3 KI= 30.036551685606 HA= 282.174432430626 XC= -23.846369139033 LO= -590.878928895976 NL= 17.368524566076 EW= 206.540621636928 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6184 160 1 30 ---- TOTAL ENERGY FOR 6184 -TH ITER= -78.605167727122 edel = -0.113479D-07 : SOLVER = SUBMAT + RMM3 KI= 30.036542276403 HA= 282.173977590523 XC= -23.846365762239 LO= -590.878461405314 NL= 17.368517936577 EW= 206.540621636928 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6185 160 1 31 ---- TOTAL ENERGY FOR 6185 -TH ITER= -78.605167737254 edel = -0.101326D-07 : SOLVER = SUBMAT + RMM3 KI= 30.036523789485 HA= 282.173077310245 XC= -23.846358325920 LO= -590.877544179605 NL= 17.368512031613 EW= 206.540621636928 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6186 160 1 32 ---- TOTAL ENERGY FOR 6186 -TH ITER= -78.605167738172 edel = -0.918050D-09 : SOLVER = SUBMAT + RMM3 KI= 30.036518514507 HA= 282.172873906844 XC= -23.846356265867 LO= -590.877335435886 NL= 17.368509905303 EW= 206.540621636928 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.9180D-09 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 6186 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.293980 5.414503 12.020867 -0.000002 0.000000 0.001008 0.001008 !forc 2 11 9.857941 1.804834 33.679098 0.000002 0.000000 -0.001008 0.001008 !forc 3 2 8.411696 5.414503 10.611661 0.000013 0.000000 0.000976 0.000976 !forc 4 12 5.740225 1.804834 35.088304 -0.000013 0.000000 -0.000976 0.000976 !forc 5 4 10.465215 1.804834 9.116082 0.000039 0.000000 0.000771 0.000772 !forc 6 14 3.686705 5.414503 36.583883 -0.000039 0.000000 -0.000771 0.000772 !forc 7 13 10.345880 5.414503 36.407374 -0.000021 0.000000 -0.000712 0.000713 !forc 8 3 3.806040 1.804834 9.292591 0.000021 0.000000 0.000712 0.000713 !forc 9 5 0.061642 1.804834 6.841778 -0.000009 0.000000 0.000622 0.000622 !forc 10 15 -0.143081 5.414503 38.882691 0.000009 0.000000 -0.000622 0.000622 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 40579 newldg = 13487 Ewald sum = 0.206329059612D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 6186) >> no id subroutine name time(sec) r(%) count no(2) 1 8 m_XC_cal_potential 0.03600 17.48 3 1 2 13 m_ES_WF_in_Rspace(1) 0.03500 16.99 42 2 3 15 m_ES_Vnonlocal_W 0.03200 15.53 8 3 4 11 betar_dot_Psi 0.02900 14.08 12 4 5 10 modified_gram_schmidt 0.01600 7.77 4 5 6 16 evolve_WFs_in_subspace 0.01500 7.28 2 6 7 26 m_Force_term_drv_of_flmt 0.01500 7.28 1 7 8 12 energy_eigen_values 0.01200 5.83 4 8 9 22 m_CD_softpart 0.00700 3.40 1 9 10 25 m_CD_mix_pulay 0.00200 0.97 1 10 Total cputime of ( 6186 )-th iteration 0.20600 / 1343.221 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6187 160 2 1 ---- TOTAL ENERGY FOR 6187 -TH ITER= -78.605194832380 edel = -0.270942D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.032977054995 HA= 281.964172615426 XC= -23.844892619328 LO= -590.453864499631 NL= 17.367353004351 EW= 206.329059611809 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 6187) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06200 24.03 6 1 2 17 decide_correction_vector 0.05600 21.71 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.28 54 3 4 20 prepare_Hloc_phi 0.03900 15.12 6 4 5 15 m_ES_Vnonlocal_W 0.03700 14.34 8 5 6 8 m_XC_cal_potential 0.02400 9.30 2 6 7 11 betar_dot_Psi 0.02200 8.53 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.81 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.65 6 9 10 22 m_CD_softpart 0.00700 2.71 1 10 Total cputime of ( 6187 )-th iteration 0.25800 / 1343.479 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6188 160 2 2 ---- TOTAL ENERGY FOR 6188 -TH ITER= -78.605194914653 edel = -0.822737D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.032866076393 HA= 281.954562189365 XC= -23.844856259776 LO= -590.444316315125 NL= 17.367489782681 EW= 206.329059611809 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6189 160 2 3 ---- TOTAL ENERGY FOR 6189 -TH ITER= -78.605195010744 edel = -0.960907D-07 : SOLVER = SUBMAT + RMM3 KI= 30.032921086488 HA= 281.956646959783 XC= -23.844880518409 LO= -590.446477971910 NL= 17.367535821495 EW= 206.329059611809 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 6189) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03400 21.38 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02800 17.61 36 2 3 8 m_XC_cal_potential 0.02400 15.09 2 3 4 11 betar_dot_Psi 0.02200 13.84 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.43 2 5 6 10 modified_gram_schmidt 0.01300 8.18 2 6 7 22 m_CD_softpart 0.00700 4.40 1 7 8 12 energy_eigen_values 0.00500 3.14 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 6189 )-th iteration 0.15900 / 1343.898 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6190 160 2 4 ---- TOTAL ENERGY FOR 6190 -TH ITER= -78.605195082910 edel = -0.721658D-07 : SOLVER = SUBMAT + RMM3 KI= 30.032973982043 HA= 281.959331310351 XC= -23.844899238279 LO= -590.449221848415 NL= 17.367561099582 EW= 206.329059611809 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6191 160 2 5 ---- TOTAL ENERGY FOR 6191 -TH ITER= -78.605195132996 edel = -0.500861D-07 : SOLVER = SUBMAT + RMM3 KI= 30.033058122894 HA= 281.964460666817 XC= -23.844930734078 LO= -590.454462669508 NL= 17.367619869071 EW= 206.329059611809 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6192 160 2 6 ---- TOTAL ENERGY FOR 6192 -TH ITER= -78.605195135221 edel = -0.222492D-08 : SOLVER = SUBMAT + RMM3 KI= 30.033055203057 HA= 281.964407660542 XC= -23.844928516941 LO= -590.454409001803 NL= 17.367619908116 EW= 206.329059611809 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6193 160 2 7 ---- TOTAL ENERGY FOR 6193 -TH ITER= -78.605195135477 edel = -0.256478D-09 : SOLVER = SUBMAT + RMM3 KI= 30.033058164123 HA= 281.964481494027 XC= -23.844929019022 LO= -590.454490846452 NL= 17.367625460038 EW= 206.329059611809 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.2565D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.945025030438D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 6193 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.293973 5.414503 12.024393 -0.000020 0.000000 0.000945 0.000945 !forc 2 11 9.857948 1.804834 33.675572 0.000020 0.000000 -0.000945 0.000945 !forc 3 2 8.411739 5.414503 10.615079 0.000031 0.000000 0.000923 0.000924 !forc 4 12 5.740181 1.804834 35.084886 -0.000031 0.000000 -0.000923 0.000924 !forc 5 4 10.465353 1.804834 9.118779 -0.000007 0.000000 0.000746 0.000746 !forc 6 14 3.686567 5.414503 36.581186 0.000007 0.000000 -0.000746 0.000746 !forc 7 13 10.345808 5.414503 36.404881 -0.000047 0.000000 -0.000724 0.000726 !forc 8 3 3.806112 1.804834 9.295085 0.000047 0.000000 0.000724 0.000726 !forc 9 5 0.061612 1.804834 6.843956 -0.000003 0.000000 0.000568 0.000568 !forc 10 15 -0.143051 5.414503 38.880514 0.000003 0.000000 -0.000568 0.000568 STRESS TENSOR KI 0.0042370479 -0.0000000000 0.0000095535 -0.0000000000 0.0042417721 -0.0000000000 0.0000095535 -0.0000000000 0.0043054941 STRESS TENSOR G1 -0.0004204081 0.0000000000 -0.0000044801 0.0000000000 -0.0004186884 0.0000000000 -0.0000044801 0.0000000000 -0.0004306366 STRESS TENSOR G2 0.0002978892 -0.0000000000 0.0000029710 -0.0000000000 0.0002977789 -0.0000000000 0.0000029710 -0.0000000000 0.0003040778 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014322983 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014322983 0.0000000000 -0.0000000000 0.0000000000 -0.0014322983 STRESS TENSOR XC -0.0015548171 0.0000000000 -0.0000015091 0.0000000000 -0.0015532078 0.0000000000 -0.0000015091 0.0000000000 -0.0015588571 STRESS TENSOR LO -0.1212644672 -0.0000000000 0.0011060837 -0.0000000000 -0.1231626423 -0.0000000000 0.0011060837 -0.0000000000 0.1168512173 STRESS TENSOR HA 0.0585084178 0.0000000000 -0.0003722486 0.0000000000 0.0593026433 0.0000000000 -0.0003722486 0.0000000000 -0.0577983097 STRESS TENSOR NL 0.0051850714 0.0000000000 -0.0000518645 0.0000000000 0.0051874460 -0.0000000000 -0.0000518645 -0.0000000000 0.0051531377 STRESS TENSOR EW 0.0548907631 0.0000000000 -0.0006895305 0.0000000000 0.0559775711 0.0000000000 -0.0006895305 0.0000000000 -0.0669538004 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000020159 -0.0000000000 0.0000004845 -0.0000000000 -0.0000064176 0.0000000000 0.0000004845 0.0000000000 -0.0000011180 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000020159 -0.0000000000 0.0000004845 -0.0000000000 -0.0000064176 0.0000000000 0.0000004845 0.0000000000 -0.0000011180 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.29397261 5.41450330 12.02439346 0.3031893 0.7500000 0.2631375 !ion 2 8.41173935 5.41450330 10.61507870 0.5923178 0.7500000 0.2324706 !ion 3 3.80611215 1.80483443 9.29508456 0.2685718 0.2500000 0.2034286 !ion 4 10.46535330 1.80483443 9.11877945 0.7364127 0.2500000 0.1998235 !ion 5 0.06161209 1.80483443 6.84395580 0.0051851 0.2500000 0.1496810 !ion 6 6.98393665 1.80483443 6.16966133 0.4914474 0.2500000 0.1351947 !ion 7 0.00164256 5.41450330 4.20268721 0.0006413 0.7500000 0.0919137 !ion 8 7.12863474 5.41450330 3.60196939 0.5012922 0.7500000 0.0790442 !ion 9 3.36937145 5.41450330 1.28696461 0.2368853 0.7500000 0.0282730 !ion 10 10.87490889 5.41450330 1.27589489 0.7642057 0.7500000 0.0283135 !ion 11 9.85794768 1.80483443 33.67557169 0.6968107 0.2500000 0.7368625 !ion 12 5.74018093 1.80483443 35.08488645 0.4076822 0.2500000 0.7675294 !ion 13 10.34580814 5.41450330 36.40488059 0.7314282 0.7500000 0.7965714 !ion 14 3.68656699 5.41450330 36.58118570 0.2635873 0.7500000 0.8001765 !ion 15 -0.14305128 5.41450330 38.88051383 -0.0051851 0.7500000 0.8503190 !ion 16 7.16798363 5.41450330 39.53030382 0.5085526 0.7500000 0.8648053 !ion 17 -0.08308175 1.80483443 41.52178242 -0.0006413 0.2500000 0.9080863 !ion 18 7.02328554 1.80483443 42.09799575 0.4987078 0.2500000 0.9209558 !ion 19 10.78254884 1.80483443 44.41300054 0.7631147 0.2500000 0.9717270 !ion 20 3.27701139 1.80483443 44.42407026 0.2357943 0.2500000 0.9716865 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05768327 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.006600 0.017498 0.024570 0.071650 0.083067 0.099557 ik = 2 0.030454 0.043424 0.049982 0.098882 0.100112 0.130217 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 10 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07400 3 1 2 15 m_ES_Vnonlocal_W 0.03400 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 36 3 4 11 betar_dot_Psi 0.02300 10 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01500 2 6 7 10 modified_gram_schmidt 0.01400 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00600 2 9 10 30 m_CD_wd_chgq 0.00100 1 10 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303189 0.750000 0.263138 4.2940 5.4145 12.0244 1 1 1 !** 2 0.592318 0.750000 0.232471 8.4117 5.4145 10.6151 1 1 1 !** 3 0.268572 0.250000 0.203429 3.8061 1.8048 9.2951 1 1 1 !** 4 0.736413 0.250000 0.199824 10.4654 1.8048 9.1188 1 1 1 !** 5 0.005185 0.250000 0.149681 0.0616 1.8048 6.8440 1 1 1 !** 6 0.491447 0.250000 0.135195 6.9839 1.8048 6.1697 1 1 1 !** 7 0.000641 0.750000 0.091914 0.0016 5.4145 4.2027 1 1 1 !** 8 0.501292 0.750000 0.079044 7.1286 5.4145 3.6020 1 1 1 !** 9 0.236885 0.750000 0.028273 3.3694 5.4145 1.2870 1 1 1 !** 10 0.764206 0.750000 0.028314 10.8749 5.4145 1.2759 1 1 1 !** 11 0.696811 0.250000 0.736862 9.8579 1.8048 33.6756 1 1 1 !** 12 0.407682 0.250000 0.767529 5.7402 1.8048 35.0849 1 1 1 !** 13 0.731428 0.750000 0.796571 10.3458 5.4145 36.4049 1 1 1 !** 14 0.263587 0.750000 0.800176 3.6866 5.4145 36.5812 1 1 1 !** 15 -0.005185 0.750000 0.850319 -0.1431 5.4145 38.8805 1 1 1 !** 16 0.508553 0.750000 0.864805 7.1680 5.4145 39.5303 1 1 1 !** 17 -0.000641 0.250000 0.908086 -0.0831 1.8048 41.5218 1 1 1 !** 18 0.498708 0.250000 0.920956 7.0233 1.8048 42.0980 1 1 1 !** 19 0.763115 0.250000 0.971727 10.7825 1.8048 44.4130 1 1 1 !** 20 0.235794 0.250000 0.971686 3.2770 1.8048 44.4241 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2333594745 -0.0000000000 -0.0245044820 b_vector -0.0000000000 7.2193377304 -0.0000000000 c_vector -0.0814391880 0.0000000000 45.7244696297 -- stress tensor obtained from iteration_unit_cell 160 -- 0.0000020159 -0.0000000000 0.0000004845 -0.0000000000 -0.0000064176 0.0000000000 0.0000004845 0.0000000000 -0.0000011180 -- current cps and pos -- 4.2939726084 5.4145032978 12.0243934572 0.3031893012 0.7500000000 0.2631375071 8.4117393533 5.4145032978 10.6150787022 0.5923177576 0.7500000000 0.2324705618 3.8061121487 1.8048344326 9.2950845571 0.2685718166 0.2500000000 0.2034286203 10.4653532956 1.8048344326 9.1187794520 0.7364127057 0.2500000000 0.1998235286 0.0616120944 1.8048344326 6.8439558033 0.0051851421 0.2500000000 0.1496809677 6.9839366547 1.8048344326 6.1696613318 0.4914473502 0.2500000000 0.1351946571 0.0016425594 5.4145032978 4.2026872063 0.0006413056 0.7500000000 0.0919136505 7.1286347437 5.4145032978 3.6019693929 0.5012921967 0.7500000000 0.0790441820 3.3693714483 5.4145032978 1.2869646065 0.2368853247 0.7500000000 0.0282730312 10.8749088948 5.4145032978 1.2758948925 0.7642057201 0.7500000000 0.0283135347 9.8579476781 1.8048344326 33.6755716905 0.6968106988 0.2500000000 0.7368624929 5.7401809332 1.8048344326 35.0848864456 0.4076822424 0.2500000000 0.7675294382 10.3458081378 5.4145032978 36.4048805906 0.7314281834 0.7500000000 0.7965713797 3.6865669909 5.4145032978 36.5811856958 0.2635872943 0.7500000000 0.8001764714 -0.1430512823 5.4145032978 38.8805138264 -0.0051851421 0.7500000000 0.8503190323 7.1679836318 5.4145032978 39.5303038160 0.5085526498 0.7500000000 0.8648053429 -0.0830817474 1.8048344326 41.5217824235 -0.0006413056 0.2500000000 0.9080863495 7.0232855428 1.8048344326 42.0979957548 0.4987078033 0.2500000000 0.9209558180 10.7825488383 1.8048344326 44.4130005413 0.7631146753 0.2500000000 0.9717269688 3.2770113917 1.8048344326 44.4240702552 0.2357942799 0.2500000000 0.9716864653 -- max. stress : 0.0000064176 -- -- force acting on the unit cell -- a_vector 0.0000286817 0.0000000000 0.0000069235 b_vector -0.0000000000 -0.0000463309 0.0000000000 c_vector 0.0000219895 -0.0000000000 -0.0000511594 !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0001853882 -0.0000000000 0.0000292318 b_vector -0.0000000000 -0.0008694189 -0.0000000000 c_vector 0.0000881332 -0.0000000000 -0.0057519221 max: 0.0057519221 -- new lattice -- a_vector 14.2335448627 -0.0000000000 -0.0244752502 b_vector -0.0000000000 7.2184683115 -0.0000000000 c_vector -0.0813510548 0.0000000000 45.7187177076 -- new cps and pos -- 4.2940520073 5.4138512336 12.0228887736 0.3031893012 0.7500000000 0.2631375071 8.4118696504 5.4138512336 10.6137588641 0.5923177576 0.7500000000 0.2324705618 3.8061798676 1.8046170779 9.2939223024 0.2685718166 0.2500000000 0.2034286203 10.4655074289 1.8046170779 9.1176516092 0.7364127057 0.2500000000 0.1998235286 0.0616262475 1.8046170779 6.8430950016 0.0051851421 0.2500000000 0.1496809677 6.9840396784 1.8046170779 6.1688980685 0.4914473502 0.2500000000 0.1351946571 0.0016507789 5.4138512336 4.2021585448 0.0006413056 0.7500000000 0.0919136505 7.1287346438 5.4138512336 3.6015293906 0.5012921967 0.7500000000 0.0790441820 3.3694178558 5.4138512336 1.2868089068 0.2368853247 0.7500000000 0.0282730312 10.8750530649 5.4138512336 1.2757543744 0.7642057201 0.7500000000 0.0283135347 9.8581418007 1.8046170779 33.6713536839 0.6968106988 0.2500000000 0.7368624929 5.7403241575 1.8046170779 35.0804835933 0.4076822424 0.2500000000 0.7675294382 10.3460139404 5.4138512336 36.4003201550 0.7314281834 0.7500000000 0.7965713797 3.6866863790 5.4138512336 36.5765908482 0.2635872943 0.7500000000 0.8001764714 -0.1429773022 5.4138512336 38.8756227060 -0.0051851421 0.7500000000 0.8503190323 7.1681541296 5.4138512336 39.5253443889 0.5085526498 0.7500000000 0.8648053429 -0.0830018337 1.8046170779 41.5165591628 -0.0006413056 0.2500000000 0.9080863495 7.0234591641 1.8046170779 42.0927130668 0.4987078033 0.2500000000 0.9209558180 10.7827759521 1.8046170779 44.4074335506 0.7631146753 0.2500000000 0.9717269688 3.2771407430 1.8046170779 44.4184880830 0.2357942799 0.2500000000 0.9716864653 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4414 0.0000 0.0002 14.2335 -0.0000 -0.0814 0.0000 0.8704 0.0000 -0.0000 7.2185 0.0000 0.0008 -0.0000 0.1374 -0.0245 -0.0000 45.7187 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.23357 a2= 7.21847 a3= 45.71879 a.u. a = 90.00000 b = 90.20047 g = 90.00000 deg. axis angle 19.17136 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4414 0.0000 0.0002 14.2335 -0.0000 -0.0814 0.0000 0.8704 0.0000 -0.0000 7.2185 0.0000 0.0008 -0.0000 0.1374 -0.0245 -0.0000 45.7187 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.294052007 5.413851234 12.022888774 0.000000000 2 8.411869650 5.413851234 10.613758864 0.000000000 3 3.806179868 1.804617078 9.293922302 0.000000000 4 10.465507429 1.804617078 9.117651609 0.000000000 5 0.061626247 1.804617078 6.843095002 0.000000000 6 6.984039678 1.804617078 6.168898069 0.000000000 7 0.001650779 5.413851234 4.202158545 0.000000000 8 7.128734644 5.413851234 3.601529391 0.000000000 9 3.369417856 5.413851234 1.286808907 0.000000000 10 10.875053065 5.413851234 1.275754374 0.000000000 11 9.858141801 1.804617078 33.671353684 0.000000000 12 5.740324157 1.804617078 35.080483593 0.000000000 13 10.346013940 5.413851234 36.400320155 0.000000000 14 3.686686379 5.413851234 36.576590848 0.000000000 15 -0.142977302 5.413851234 38.875622706 0.000000000 16 7.168154130 5.413851234 39.525344389 0.000000000 17 -0.083001834 1.804617078 41.516559163 0.000000000 18 7.023459164 1.804617078 42.092713067 0.000000000 19 10.782775952 1.804617078 44.407433551 0.000000000 20 3.277140743 1.804617078 44.418488083 0.000000000 === Symmetrized internal coordinates === 1 0.303189301 0.750000000 0.263137507 2 0.592317758 0.750000000 0.232470562 3 0.268571817 0.250000000 0.203428620 4 0.736412706 0.250000000 0.199823529 5 0.005185142 0.250000000 0.149680968 6 0.491447350 0.250000000 0.135194657 7 0.000641306 0.750000000 0.091913651 8 0.501292197 0.750000000 0.079044182 9 0.236885325 0.750000000 0.028273031 10 0.764205720 0.750000000 0.028313535 11 0.696810699 0.250000000 0.736862493 12 0.407682242 0.250000000 0.767529438 13 0.731428183 0.750000000 0.796571380 14 0.263587294 0.750000000 0.800176471 15 -0.005185142 0.750000000 0.850319032 16 0.508552650 0.750000000 0.864805343 17 -0.000641306 0.250000000 0.908086349 18 0.498707803 0.250000000 0.920955818 19 0.763114675 0.250000000 0.971726969 20 0.235794280 0.250000000 0.971686465 === Lattice parameters === a ,b ,c = 14.23356591 7.21846831 45.71879008 Bohr alpha,beta,gamma = 90.00000000 90.20047365 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 3.6092 0.0000 1.0000 0.0000 0.5000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 3.6092 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 59 KNXP,KNYP,KNZP = 19 10 59 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 59 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5089 40573 40573 !pwBS kgp_reduced = 40573 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40573 !kgp = 40573 !kgp_reduced = 40573 !|| ista_kngp, iend_kngp = 1, 2029, mp_kngp = 2029, kngp = 40573 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 790 n_rGpv = 19 10 59 mmdim = 38 20 118 !pwBS: g_list size = 38 20 118 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 131155584 145771712 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 155640128 53889344 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3264 0.0685 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1088 0.0685 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5108 5108 6329 !# JJT(=sum(iba)) = 10160 MEAN GRV = 3.99950207 !# pwbs kg_gamma = 0 ! iba( 1) = 5052, nbase( 5052, 1) = 6329 ! iba( 2) = 5108, nbase( 5108, 2) = 5739 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2029, mp_kgpm = 2029, kgpm = 40573 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5052 <> !|| ik = 2 iba( 2) = 5108 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002032632836 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2032632836D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40573 newldg = 13487 Ewald sum = 0.206317813719D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 13 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.86800 1 1 2 8 m_XC_cal_potential 0.08600 4 2 3 15 m_ES_Vnonlocal_W 0.03400 8 3 4 13 m_ES_WF_in_Rspace(1) 0.03200 42 4 5 11 betar_dot_Psi 0.02700 12 5 6 10 modified_gram_schmidt 0.01800 4 6 7 2 m_PP_vanderbilt_type 0.01800 2 7 8 26 m_Force_term_drv_of_flmt 0.01600 1 8 9 16 evolve_WFs_in_subspace 0.01500 2 9 10 4 m_PP_local_part 0.01300 1 10 11 12 energy_eigen_values 0.01200 4 11 12 22 m_CD_softpart 0.00700 1 12 13 30 m_CD_wd_chgq 0.00100 1 13 <> ---- iteration(total, unitcell, ionic, elelctronic) = 6194 161 1 1 ---- TOTAL ENERGY FOR 6194 -TH ITER= -48.921886919265 edel = 0.296833D+02 : SOLVER = SUBMAT + PKOSUGI KI= 50.779789034569 HA= 214.583338498776 XC= -21.889132351802 LO= -516.441181741985 NL= 17.727655484095 EW= 206.317813718851 PC= 0.000000000000 EN= -0.000169561770 PHYSICALLY CORRECT ENERGY = -48.921802138380 ### Warning(4202): Number of <> = 815, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 6194) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06400 24.71 6 1 2 17 decide_correction_vector 0.05600 21.62 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04800 18.53 54 3 4 20 prepare_Hloc_phi 0.03900 15.06 6 4 5 15 m_ES_Vnonlocal_W 0.03200 12.36 8 5 6 11 betar_dot_Psi 0.02400 9.27 10 6 7 8 m_XC_cal_potential 0.02400 9.27 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.79 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.25 6 9 10 22 m_CD_softpart 0.00700 2.70 1 10 Total cputime of ( 6194 )-th iteration 0.25900 / 1345.866 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6195 161 1 2 ---- TOTAL ENERGY FOR 6195 -TH ITER= -75.970248481870 edel = -0.270484D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.667637394951 HA= 303.506343377050 XC= -24.251625533610 LO= -614.972506738818 NL= 20.762089299705 EW= 206.317813718851 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 21, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6196 161 1 3 ---- TOTAL ENERGY FOR 6196 -TH ITER= -77.709589555532 edel = -0.173934D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.680244010257 HA= 300.091938036707 XC= -24.382832146303 LO= -611.075030385361 NL= 19.658277210317 EW= 206.317813718851 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6197 161 1 4 ---- TOTAL ENERGY FOR 6197 -TH ITER= -78.177851279160 edel = -0.468262D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.229252806371 HA= 296.192977341063 XC= -24.277637851480 LO= -606.547383035407 NL= 18.907125741441 EW= 206.317813718851 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6198 161 1 5 ---- TOTAL ENERGY FOR 6198 -TH ITER= -78.448595376478 edel = -0.270744D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.320078623597 HA= 291.689920014875 XC= -23.955255228030 LO= -600.448661849897 NL= 17.627509344126 EW= 206.317813718851 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6199 161 1 6 ---- TOTAL ENERGY FOR 6199 -TH ITER= -78.477716712170 edel = -0.291213D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.314805683695 HA= 291.036498576000 XC= -23.951669534293 LO= -599.781979753290 NL= 17.586814596868 EW= 206.317813718851 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6200 161 1 7 ---- TOTAL ENERGY FOR 6200 -TH ITER= -78.515961171742 edel = -0.382445D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.304942643601 HA= 289.624231028823 XC= -23.949233583366 LO= -598.305804373551 NL= 17.492089393900 EW= 206.317813718851 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6201 161 1 8 ---- TOTAL ENERGY FOR 6201 -TH ITER= -78.527352997037 edel = -0.113918D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.276274508479 HA= 289.139730599359 XC= -23.938577681722 LO= -597.784650299736 NL= 17.462056157732 EW= 206.317813718851 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6202 161 1 9 ---- TOTAL ENERGY FOR 6202 -TH ITER= -78.570210661093 edel = -0.428577D-01 : SOLVER = SUBMAT + RMM3 KI= 30.180438265495 HA= 286.671501248587 XC= -23.901094706349 LO= -595.266427214182 NL= 17.427558026506 EW= 206.317813718851 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1215, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 6202) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03200 20.00 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02900 18.13 36 2 3 11 betar_dot_Psi 0.02500 15.62 10 3 4 8 m_XC_cal_potential 0.02400 15.00 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.38 2 5 6 10 modified_gram_schmidt 0.01400 8.75 2 6 7 22 m_CD_softpart 0.00700 4.38 1 7 8 12 energy_eigen_values 0.00400 2.50 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 6202 )-th iteration 0.16000 / 1347.846 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6203 161 1 10 ---- TOTAL ENERGY FOR 6203 -TH ITER= -78.585290733879 edel = -0.150801D-01 : SOLVER = SUBMAT + RMM3 KI= 30.124628418791 HA= 285.155664766904 XC= -23.880813558119 LO= -593.701742922254 NL= 17.399158841948 EW= 206.317813718851 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 602, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6204 161 1 11 ---- TOTAL ENERGY FOR 6204 -TH ITER= -78.591801285096 edel = -0.651055D-02 : SOLVER = SUBMAT + RMM3 KI= 30.128528116805 HA= 284.877277735738 XC= -23.883003893621 LO= -593.436903335079 NL= 17.404486372210 EW= 206.317813718851 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3564, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6205 161 1 12 ---- TOTAL ENERGY FOR 6205 -TH ITER= -78.597246441178 edel = -0.544516D-02 : SOLVER = SUBMAT + RMM3 KI= 30.115535202996 HA= 283.342498337819 XC= -23.878033117983 LO= -591.895696407424 NL= 17.400635824562 EW= 206.317813718851 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3932, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6206 161 1 13 ---- TOTAL ENERGY FOR 6206 -TH ITER= -78.603224573526 edel = -0.597813D-02 : SOLVER = SUBMAT + RMM3 KI= 30.083232714959 HA= 282.322679278615 XC= -23.864436335484 LO= -590.855500751292 NL= 17.392986800825 EW= 206.317813718851 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3572, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6207 161 1 14 ---- TOTAL ENERGY FOR 6207 -TH ITER= -78.602499763731 edel = 0.724810D-03 : SOLVER = SUBMAT + RMM3 KI= 30.050080443684 HA= 281.729853465672 XC= -23.849482389696 LO= -590.229360660475 NL= 17.378595658232 EW= 206.317813718851 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3386, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6208 161 1 15 ---- TOTAL ENERGY FOR 6208 -TH ITER= -78.604678093884 edel = -0.217833D-02 : SOLVER = SUBMAT + RMM3 KI= 30.043788969993 HA= 281.777540821192 XC= -23.848607828959 LO= -590.263981028852 NL= 17.368767253890 EW= 206.317813718851 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1642, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6209 161 1 16 ---- TOTAL ENERGY FOR 6209 -TH ITER= -78.604678890527 edel = -0.796643D-06 : SOLVER = SUBMAT + RMM3 KI= 30.050723998729 HA= 282.371195452624 XC= -23.851789654887 LO= -590.864376193092 NL= 17.371753787248 EW= 206.317813718851 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1226, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6210 161 1 17 ---- TOTAL ENERGY FOR 6210 -TH ITER= -78.605000439449 edel = -0.321549D-03 : SOLVER = SUBMAT + RMM3 KI= 30.042944972866 HA= 282.217589768479 XC= -23.848890911167 LO= -590.702610220175 NL= 17.368152231697 EW= 206.317813718851 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 6210) >> no id subroutine name time(sec) r(%) count no(2) 1 8 m_XC_cal_potential 0.03500 20.11 2 1 2 15 m_ES_Vnonlocal_W 0.03200 18.39 8 2 3 13 m_ES_WF_in_Rspace(1) 0.03000 17.24 36 3 4 11 betar_dot_Psi 0.02500 14.37 10 4 5 16 evolve_WFs_in_subspace 0.01500 8.62 2 5 6 10 modified_gram_schmidt 0.01400 8.05 2 6 7 22 m_CD_softpart 0.00900 5.17 1 7 8 12 energy_eigen_values 0.00400 2.30 2 8 9 25 m_CD_mix_pulay 0.00100 0.57 1 9 Total cputime of ( 6210 )-th iteration 0.17400 / 1349.148 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6211 161 1 18 ---- TOTAL ENERGY FOR 6211 -TH ITER= -78.605113067543 edel = -0.112628D-03 : SOLVER = SUBMAT + RMM3 KI= 30.040094564353 HA= 282.136822515987 XC= -23.847924943229 LO= -590.621331509212 NL= 17.369412585707 EW= 206.317813718851 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 6211) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03500 21.74 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02900 18.01 36 2 3 8 m_XC_cal_potential 0.02400 14.91 2 3 4 11 betar_dot_Psi 0.02100 13.04 10 4 5 10 modified_gram_schmidt 0.01500 9.32 2 5 6 16 evolve_WFs_in_subspace 0.01500 9.32 2 6 7 22 m_CD_softpart 0.00700 4.35 1 7 8 12 energy_eigen_values 0.00600 3.73 2 8 9 25 m_CD_mix_pulay 0.00200 1.24 1 9 Total cputime of ( 6211 )-th iteration 0.16100 / 1349.309 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6212 161 1 19 ---- TOTAL ENERGY FOR 6212 -TH ITER= -78.605157888356 edel = -0.448208D-04 : SOLVER = SUBMAT + RMM3 KI= 30.037022308189 HA= 282.049983798023 XC= -23.846639416019 LO= -590.531330379579 NL= 17.367992082180 EW= 206.317813718851 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6213 161 1 20 ---- TOTAL ENERGY FOR 6213 -TH ITER= -78.605181094118 edel = -0.232058D-04 : SOLVER = SUBMAT + RMM3 KI= 30.036318543420 HA= 281.968274650011 XC= -23.846262516943 LO= -590.449825323944 NL= 17.368499834485 EW= 206.317813718851 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6214 161 1 21 ---- TOTAL ENERGY FOR 6214 -TH ITER= -78.605181485185 edel = -0.391066D-06 : SOLVER = SUBMAT + RMM3 KI= 30.035181824017 HA= 281.922068026405 XC= -23.845823291994 LO= -590.402344612903 NL= 17.367922850439 EW= 206.317813718851 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6215 161 1 22 ---- TOTAL ENERGY FOR 6215 -TH ITER= -78.605185589182 edel = -0.410400D-05 : SOLVER = SUBMAT + RMM3 KI= 30.035742766806 HA= 281.939710668718 XC= -23.846043042396 LO= -590.420697422984 NL= 17.368287721822 EW= 206.317813718851 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6216 161 1 23 ---- TOTAL ENERGY FOR 6216 -TH ITER= -78.605186314813 edel = -0.725631D-06 : SOLVER = SUBMAT + RMM3 KI= 30.035807274966 HA= 281.941077240585 XC= -23.846065121456 LO= -590.422101151364 NL= 17.368281723604 EW= 206.317813718851 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6217 161 1 24 ---- TOTAL ENERGY FOR 6217 -TH ITER= -78.605186890816 edel = -0.576003D-06 : SOLVER = SUBMAT + RMM3 KI= 30.035948483764 HA= 281.948878100251 XC= -23.846120426916 LO= -590.430062468505 NL= 17.368355701740 EW= 206.317813718851 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6218 161 1 25 ---- TOTAL ENERGY FOR 6218 -TH ITER= -78.605187168361 edel = -0.277545D-06 : SOLVER = SUBMAT + RMM3 KI= 30.035937007704 HA= 281.955838976302 XC= -23.846116586609 LO= -590.437002965996 NL= 17.368342681387 EW= 206.317813718851 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6219 161 1 26 ---- TOTAL ENERGY FOR 6219 -TH ITER= -78.605187250984 edel = -0.826226D-07 : SOLVER = SUBMAT + RMM3 KI= 30.035925181745 HA= 281.957419223430 XC= -23.846111231228 LO= -590.438562704591 NL= 17.368328560809 EW= 206.317813718851 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6220 161 1 27 ---- TOTAL ENERGY FOR 6220 -TH ITER= -78.605187289160 edel = -0.381764D-07 : SOLVER = SUBMAT + RMM3 KI= 30.035937027524 HA= 281.958876152163 XC= -23.846115206805 LO= -590.440023474457 NL= 17.368324493564 EW= 206.317813718851 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6221 161 1 28 ---- TOTAL ENERGY FOR 6221 -TH ITER= -78.605187334546 edel = -0.453857D-07 : SOLVER = SUBMAT + RMM3 KI= 30.035924670794 HA= 281.957149502204 XC= -23.846109756085 LO= -590.438293156865 NL= 17.368327686556 EW= 206.317813718851 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6222 161 1 29 ---- TOTAL ENERGY FOR 6222 -TH ITER= -78.605187351370 edel = -0.168244D-07 : SOLVER = SUBMAT + RMM3 KI= 30.035891669303 HA= 281.955428488579 XC= -23.846096300189 LO= -590.436542330967 NL= 17.368317403052 EW= 206.317813718851 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6223 161 1 30 ---- TOTAL ENERGY FOR 6223 -TH ITER= -78.605187359754 edel = -0.838382D-08 : SOLVER = SUBMAT + RMM3 KI= 30.035883628878 HA= 281.955809493766 XC= -23.846093472287 LO= -590.436913919991 NL= 17.368313191029 EW= 206.317813718851 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6224 161 1 31 ---- TOTAL ENERGY FOR 6224 -TH ITER= -78.605187364106 edel = -0.435244D-08 : SOLVER = SUBMAT + RMM3 KI= 30.035883461928 HA= 281.955755987798 XC= -23.846093390928 LO= -590.436861568523 NL= 17.368314426767 EW= 206.317813718851 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6225 161 1 32 ---- TOTAL ENERGY FOR 6225 -TH ITER= -78.605187366546 edel = -0.243966D-08 : SOLVER = SUBMAT + RMM3 KI= 30.035878497076 HA= 281.955384096337 XC= -23.846091194760 LO= -590.436485527882 NL= 17.368313043832 EW= 206.317813718851 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6226 161 1 33 ---- TOTAL ENERGY FOR 6226 -TH ITER= -78.605187368172 edel = -0.162620D-08 : SOLVER = SUBMAT + RMM3 KI= 30.035879636189 HA= 281.955498428606 XC= -23.846091577728 LO= -590.436601978298 NL= 17.368314404207 EW= 206.317813718851 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1626D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.987945914279D-03 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 6226 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.294052 5.413851 12.022889 -0.000015 0.000000 0.000988 0.000988 !forc 2 11 9.858142 1.804617 33.671354 0.000015 0.000000 -0.000988 0.000988 !forc 3 2 8.411870 5.413851 10.613759 0.000008 0.000000 0.000949 0.000949 !forc 4 12 5.740324 1.804617 35.080484 -0.000008 0.000000 -0.000949 0.000949 !forc 5 4 10.465507 1.804617 9.117652 0.000024 0.000000 0.000754 0.000754 !forc 6 14 3.686686 5.413851 36.576591 -0.000024 0.000000 -0.000754 0.000754 !forc 7 13 10.346014 5.413851 36.400320 -0.000035 0.000000 -0.000715 0.000716 !forc 8 3 3.806180 1.804617 9.293922 0.000035 0.000000 0.000715 0.000716 !forc 9 5 0.061626 1.804617 6.843095 -0.000001 0.000000 0.000599 0.000599 !forc 10 15 -0.142977 5.413851 38.875623 0.000001 0.000000 -0.000599 0.000599 STRESS TENSOR KI 0.0042382385 -0.0000000000 0.0000095496 -0.0000000000 0.0042432645 -0.0000000000 0.0000095496 -0.0000000000 0.0043069941 STRESS TENSOR G1 -0.0004204868 0.0000000000 -0.0000044796 0.0000000000 -0.0004187603 0.0000000000 -0.0000044796 0.0000000000 -0.0004307231 STRESS TENSOR G2 0.0002979499 -0.0000000000 0.0000029707 -0.0000000000 0.0002978344 -0.0000000000 0.0000029707 -0.0000000000 0.0003041432 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014327184 -0.0000000000 0.0000000000 -0.0000000000 -0.0014327184 0.0000000000 0.0000000000 0.0000000000 -0.0014327184 STRESS TENSOR XC -0.0015552553 0.0000000000 -0.0000015090 0.0000000000 -0.0015536444 0.0000000000 -0.0000015090 0.0000000000 -0.0015592983 STRESS TENSOR LO -0.1212885264 -0.0000000000 0.0011058098 -0.0000000000 -0.1231894776 0.0000000000 0.0011058098 0.0000000000 0.1168761665 STRESS TENSOR HA 0.0585199553 0.0000000000 -0.0003720792 0.0000000000 0.0593149153 -0.0000000000 -0.0003720792 -0.0000000000 -0.0578102286 STRESS TENSOR NL 0.0051864780 0.0000000000 -0.0000518936 0.0000000000 0.0051890573 -0.0000000000 -0.0000518936 -0.0000000000 0.0051546130 STRESS TENSOR EW 0.0549012314 0.0000000000 -0.0006894034 0.0000000000 0.0559900604 -0.0000000000 -0.0006894034 -0.0000000000 -0.0669689097 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000021215 0.0000000000 0.0000004743 -0.0000000000 -0.0000058243 0.0000000000 0.0000004743 0.0000000000 -0.0000006629 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000021215 0.0000000000 0.0000004743 -0.0000000000 -0.0000058243 0.0000000000 0.0000004743 0.0000000000 -0.0000006629 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.29405201 5.41385123 12.02288877 0.3031893 0.7500000 0.2631375 !ion 2 8.41186965 5.41385123 10.61375886 0.5923178 0.7500000 0.2324706 !ion 3 3.80617987 1.80461708 9.29392230 0.2685718 0.2500000 0.2034286 !ion 4 10.46550743 1.80461708 9.11765161 0.7364127 0.2500000 0.1998235 !ion 5 0.06162625 1.80461708 6.84309500 0.0051851 0.2500000 0.1496810 !ion 6 6.98403968 1.80461708 6.16889807 0.4914474 0.2500000 0.1351947 !ion 7 0.00165078 5.41385123 4.20215854 0.0006413 0.7500000 0.0919137 !ion 8 7.12873464 5.41385123 3.60152939 0.5012922 0.7500000 0.0790442 !ion 9 3.36941786 5.41385123 1.28680891 0.2368853 0.7500000 0.0282730 !ion 10 10.87505306 5.41385123 1.27575437 0.7642057 0.7500000 0.0283135 !ion 11 9.85814180 1.80461708 33.67135368 0.6968107 0.2500000 0.7368625 !ion 12 5.74032416 1.80461708 35.08048359 0.4076822 0.2500000 0.7675294 !ion 13 10.34601394 5.41385123 36.40032016 0.7314282 0.7500000 0.7965714 !ion 14 3.68668638 5.41385123 36.57659085 0.2635873 0.7500000 0.8001765 !ion 15 -0.14297730 5.41385123 38.87562271 -0.0051851 0.7500000 0.8503190 !ion 16 7.16815413 5.41385123 39.52534439 0.5085526 0.7500000 0.8648053 !ion 17 -0.08300183 1.80461708 41.51655916 -0.0006413 0.2500000 0.9080863 !ion 18 7.02345916 1.80461708 42.09271307 0.4987078 0.2500000 0.9209558 !ion 19 10.78277595 1.80461708 44.40743355 0.7631147 0.2500000 0.9717270 !ion 20 3.27714074 1.80461708 44.41848808 0.2357943 0.2500000 0.9716865 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05885820 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.006638 0.017555 0.024628 0.071696 0.083117 0.099608 ik = 2 0.030508 0.043488 0.050046 0.098954 0.100182 0.130356 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07700 3 1 2 15 m_ES_Vnonlocal_W 0.03300 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 36 3 4 11 betar_dot_Psi 0.02300 10 4 5 16 evolve_WFs_in_subspace 0.01600 2 5 6 10 modified_gram_schmidt 0.01500 2 6 7 26 m_Force_term_drv_of_flmt 0.01500 1 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00400 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 23 m_CD_hardpart 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303189 0.750000 0.263138 4.2941 5.4139 12.0229 1 1 1 !** 2 0.592318 0.750000 0.232471 8.4119 5.4139 10.6138 1 1 1 !** 3 0.268572 0.250000 0.203429 3.8062 1.8046 9.2939 1 1 1 !** 4 0.736413 0.250000 0.199824 10.4655 1.8046 9.1177 1 1 1 !** 5 0.005185 0.250000 0.149681 0.0616 1.8046 6.8431 1 1 1 !** 6 0.491447 0.250000 0.135195 6.9840 1.8046 6.1689 1 1 1 !** 7 0.000641 0.750000 0.091914 0.0017 5.4139 4.2022 1 1 1 !** 8 0.501292 0.750000 0.079044 7.1287 5.4139 3.6015 1 1 1 !** 9 0.236885 0.750000 0.028273 3.3694 5.4139 1.2868 1 1 1 !** 10 0.764206 0.750000 0.028314 10.8751 5.4139 1.2758 1 1 1 !** 11 0.696811 0.250000 0.736862 9.8581 1.8046 33.6714 1 1 1 !** 12 0.407682 0.250000 0.767529 5.7403 1.8046 35.0805 1 1 1 !** 13 0.731428 0.750000 0.796571 10.3460 5.4139 36.4003 1 1 1 !** 14 0.263587 0.750000 0.800176 3.6867 5.4139 36.5766 1 1 1 !** 15 -0.005185 0.750000 0.850319 -0.1430 5.4139 38.8756 1 1 1 !** 16 0.508553 0.750000 0.864805 7.1682 5.4139 39.5253 1 1 1 !** 17 -0.000641 0.250000 0.908086 -0.0830 1.8046 41.5166 1 1 1 !** 18 0.498708 0.250000 0.920956 7.0235 1.8046 42.0927 1 1 1 !** 19 0.763115 0.250000 0.971727 10.7828 1.8046 44.4074 1 1 1 !** 20 0.235794 0.250000 0.971686 3.2771 1.8046 44.4185 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2335448627 -0.0000000000 -0.0244752502 b_vector -0.0000000000 7.2184683115 -0.0000000000 c_vector -0.0813510548 0.0000000000 45.7187177076 -- stress tensor obtained from iteration_unit_cell 161 -- 0.0000021215 0.0000000000 0.0000004743 -0.0000000000 -0.0000058243 0.0000000000 0.0000004743 0.0000000000 -0.0000006629 -- current cps and pos -- 4.2940520073 5.4138512336 12.0228887736 0.3031893012 0.7500000000 0.2631375071 8.4118696504 5.4138512336 10.6137588641 0.5923177576 0.7500000000 0.2324705618 3.8061798676 1.8046170779 9.2939223024 0.2685718166 0.2500000000 0.2034286203 10.4655074289 1.8046170779 9.1176516092 0.7364127057 0.2500000000 0.1998235286 0.0616262475 1.8046170779 6.8430950016 0.0051851421 0.2500000000 0.1496809677 6.9840396784 1.8046170779 6.1688980685 0.4914473502 0.2500000000 0.1351946571 0.0016507789 5.4138512336 4.2021585448 0.0006413056 0.7500000000 0.0919136505 7.1287346438 5.4138512336 3.6015293906 0.5012921967 0.7500000000 0.0790441820 3.3694178558 5.4138512336 1.2868089068 0.2368853247 0.7500000000 0.0282730312 10.8750530649 5.4138512336 1.2757543744 0.7642057201 0.7500000000 0.0283135347 9.8581418007 1.8046170779 33.6713536839 0.6968106988 0.2500000000 0.7368624929 5.7403241575 1.8046170779 35.0804835933 0.4076822424 0.2500000000 0.7675294382 10.3460139404 5.4138512336 36.4003201550 0.7314281834 0.7500000000 0.7965713797 3.6866863790 5.4138512336 36.5765908482 0.2635872943 0.7500000000 0.8001764714 -0.1429773022 5.4138512336 38.8756227060 -0.0051851421 0.7500000000 0.8503190323 7.1681541296 5.4138512336 39.5253443889 0.5085526498 0.7500000000 0.8648053429 -0.0830018337 1.8046170779 41.5165591628 -0.0006413056 0.2500000000 0.9080863495 7.0234591641 1.8046170779 42.0927130668 0.4987078033 0.2500000000 0.9209558180 10.7827759521 1.8046170779 44.4074335506 0.7631146753 0.2500000000 0.9717269688 3.2771407430 1.8046170779 44.4184880830 0.2357942799 0.2500000000 0.9716864653 -- max. stress : 0.0000058243 -- -- force acting on the unit cell -- a_vector 0.0000301845 0.0000000000 0.0000067668 b_vector -0.0000000000 -0.0000420425 0.0000000000 c_vector 0.0000215107 -0.0000000000 -0.0000303466 !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0001522032 -0.0000000000 0.0000259887 b_vector -0.0000000000 -0.0006002607 -0.0000000000 c_vector 0.0000795573 0.0000000000 -0.0037071596 max: 0.0037071596 -- new lattice -- a_vector 14.2336970659 -0.0000000000 -0.0244492615 b_vector -0.0000000000 7.2178680508 -0.0000000000 c_vector -0.0812714974 0.0000000000 45.7150105480 -- new cps and pos -- 4.2941190882 5.4134010381 12.0219211603 0.3031893012 0.7500000000 0.2631375071 8.4119782979 5.4134010381 10.6129124522 0.5923177576 0.7500000000 0.2324705618 3.8062369293 1.8044670127 9.2931751399 0.2685718166 0.2500000000 0.2034286203 10.4656354107 1.8044670127 9.1169299699 0.7364127057 0.2500000000 0.1998235286 0.0616389449 1.8044670127 6.8425402451 0.0051851421 0.2500000000 0.1496809677 6.9841252340 1.8044670127 6.1684096524 0.4914473502 0.2500000000 0.1351946571 0.0016581889 5.4134010381 4.2018178229 0.0006413056 0.7500000000 0.0919136505 7.1288172306 5.4134010381 3.6012493892 0.5012921967 0.7500000000 0.0790441820 3.3694561598 5.4134010381 1.2867102505 0.2368853247 0.7500000000 0.0282730312 10.8751716320 5.4134010381 1.2756692723 0.7642057201 0.7500000000 0.0283135347 9.8583064803 1.8044670127 33.6686401262 0.6968106988 0.2500000000 0.7368624929 5.7404472706 1.8044670127 35.0776488343 0.4076822424 0.2500000000 0.7675294382 10.3461886392 5.4134010381 36.3973861467 0.7314281834 0.7500000000 0.7965713797 3.6867901578 5.4134010381 36.5736313166 0.2635872943 0.7500000000 0.8001764714 -0.1429104423 5.4134010381 38.8724703029 -0.0051851421 0.7500000000 0.8503190323 7.1683003345 5.4134010381 39.5221516341 0.5085526498 0.7500000000 0.8648053429 -0.0829296864 1.8044670127 41.5131927251 -0.0006413056 0.2500000000 0.9080863495 7.0236083379 1.8044670127 42.0893118974 0.4987078033 0.2500000000 0.9209558180 10.7829694087 1.8044670127 44.4038510360 0.7631146753 0.2500000000 0.9717269688 3.2772539365 1.8044670127 44.4148920142 0.2357942799 0.2500000000 0.9716864653 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4414 0.0000 0.0002 14.2337 -0.0000 -0.0813 0.0000 0.8705 0.0000 -0.0000 7.2179 0.0000 0.0008 -0.0000 0.1374 -0.0244 -0.0000 45.7150 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.23372 a2= 7.21787 a3= 45.71508 a.u. a = 90.00000 b = 90.20028 g = 90.00000 deg. axis angle 19.17272 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4414 0.0000 0.0002 14.2337 -0.0000 -0.0813 0.0000 0.8705 0.0000 -0.0000 7.2179 0.0000 0.0008 -0.0000 0.1374 -0.0244 -0.0000 45.7150 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.294119088 5.413401038 12.021921160 0.000000000 2 8.411978298 5.413401038 10.612912452 0.000000000 3 3.806236929 1.804467013 9.293175140 0.000000000 4 10.465635411 1.804467013 9.116929970 0.000000000 5 0.061638945 1.804467013 6.842540245 0.000000000 6 6.984125234 1.804467013 6.168409652 0.000000000 7 0.001658189 5.413401038 4.201817823 0.000000000 8 7.128817231 5.413401038 3.601249389 0.000000000 9 3.369456160 5.413401038 1.286710251 0.000000000 10 10.875171632 5.413401038 1.275669272 0.000000000 11 9.858306480 1.804467013 33.668640126 0.000000000 12 5.740447271 1.804467013 35.077648834 0.000000000 13 10.346188639 5.413401038 36.397386147 0.000000000 14 3.686790158 5.413401038 36.573631317 0.000000000 15 -0.142910442 5.413401038 38.872470303 0.000000000 16 7.168300335 5.413401038 39.522151634 0.000000000 17 -0.082929686 1.804467013 41.513192725 0.000000000 18 7.023608338 1.804467013 42.089311897 0.000000000 19 10.782969409 1.804467013 44.403851036 0.000000000 20 3.277253936 1.804467013 44.414892014 0.000000000 === Symmetrized internal coordinates === 1 0.303189301 0.750000000 0.263137507 2 0.592317758 0.750000000 0.232470562 3 0.268571817 0.250000000 0.203428620 4 0.736412706 0.250000000 0.199823529 5 0.005185142 0.250000000 0.149680968 6 0.491447350 0.250000000 0.135194657 7 0.000641306 0.750000000 0.091913651 8 0.501292197 0.750000000 0.079044182 9 0.236885325 0.750000000 0.028273031 10 0.764205720 0.750000000 0.028313535 11 0.696810699 0.250000000 0.736862493 12 0.407682242 0.250000000 0.767529438 13 0.731428183 0.750000000 0.796571380 14 0.263587294 0.750000000 0.800176471 15 -0.005185142 0.750000000 0.850319032 16 0.508552650 0.750000000 0.864805343 17 -0.000641306 0.250000000 0.908086349 18 0.498707803 0.250000000 0.920955818 19 0.763114675 0.250000000 0.971726969 20 0.235794280 0.250000000 0.971686465 === Lattice parameters === a ,b ,c = 14.23371806 7.21786805 45.71508279 Bohr alpha,beta,gamma = 90.00000000 90.20027654 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 3.6089 0.0000 1.0000 0.0000 0.5000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 3.6089 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 59 KNXP,KNYP,KNZP = 19 10 59 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 59 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5089 40573 40573 !pwBS kgp_reduced = 40573 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40573 !kgp = 40573 !kgp_reduced = 40573 !|| ista_kngp, iend_kngp = 1, 2029, mp_kngp = 2029, kngp = 40573 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 790 n_rGpv = 19 10 59 mmdim = 38 20 118 !pwBS: g_list size = 38 20 118 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 141821888 131590592 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 131590784 131427264 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3264 0.0685 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1088 0.0685 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5108 5108 6329 !# JJT(=sum(iba)) = 10160 MEAN GRV = 3.99974016 !# pwbs kg_gamma = 0 ! iba( 1) = 5052, nbase( 5052, 1) = 6329 ! iba( 2) = 5108, nbase( 5108, 2) = 5739 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2029, mp_kgpm = 2029, kgpm = 40573 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5052 <> !|| ik = 2 iba( 2) = 5108 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002032944971 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2032944971D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40573 newldg = 13483 Ewald sum = 0.206311429980D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 14 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.86400 1 1 2 8 m_XC_cal_potential 0.08900 4 2 3 13 m_ES_WF_in_Rspace(1) 0.03300 42 3 4 15 m_ES_Vnonlocal_W 0.03300 8 4 5 11 betar_dot_Psi 0.02900 12 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 10 modified_gram_schmidt 0.01700 4 7 8 16 evolve_WFs_in_subspace 0.01600 2 8 9 26 m_Force_term_drv_of_flmt 0.01500 1 9 10 4 m_PP_local_part 0.01300 1 10 11 12 energy_eigen_values 0.01000 4 11 12 22 m_CD_softpart 0.00700 1 12 13 25 m_CD_mix_pulay 0.00100 1 13 14 23 m_CD_hardpart 0.00100 1 14 <> ---- iteration(total, unitcell, ionic, elelctronic) = 6227 162 1 1 ---- TOTAL ENERGY FOR 6227 -TH ITER= -48.926664888001 edel = 0.296785D+02 : SOLVER = SUBMAT + PKOSUGI KI= 50.796846216204 HA= 214.754209204919 XC= -21.890927346030 LO= -516.621027789954 NL= 17.723018974860 EW= 206.311429979734 PC= 0.000000000000 EN= -0.000214127733 PHYSICALLY CORRECT ENERGY = -48.926557824134 ### Warning(4202): Number of <> = 813, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 6227) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.39 6 1 2 17 decide_correction_vector 0.05400 20.85 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 16.99 54 3 4 15 m_ES_Vnonlocal_W 0.04300 16.60 8 4 5 20 prepare_Hloc_phi 0.03900 15.06 6 5 6 11 betar_dot_Psi 0.03000 11.58 10 6 7 8 m_XC_cal_potential 0.02300 8.88 2 7 8 16 evolve_WFs_in_subspace 0.01200 4.63 2 8 9 22 m_CD_softpart 0.00800 3.09 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.32 6 10 Total cputime of ( 6227 )-th iteration 0.25900 / 1353.068 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6228 162 1 2 ---- TOTAL ENERGY FOR 6228 -TH ITER= -75.982815348964 edel = -0.270562D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.661856425120 HA= 303.413719172766 XC= -24.253430022351 LO= -614.881712049176 NL= 20.765321144942 EW= 206.311429979734 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 47, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6229 162 1 3 ---- TOTAL ENERGY FOR 6229 -TH ITER= -77.713033434499 edel = -0.173022D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.678367737673 HA= 300.062538420060 XC= -24.383853281344 LO= -611.041178738540 NL= 19.659662447917 EW= 206.311429979734 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6230 162 1 4 ---- TOTAL ENERGY FOR 6230 -TH ITER= -78.178989998413 edel = -0.465957D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.230313351239 HA= 296.180242121455 XC= -24.278462393876 LO= -606.530139291694 NL= 18.907626234729 EW= 206.311429979734 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6231 162 1 5 ---- TOTAL ENERGY FOR 6231 -TH ITER= -78.450012714809 edel = -0.271023D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.321661894993 HA= 291.650369829015 XC= -23.956067145460 LO= -600.406258892134 NL= 17.628851619042 EW= 206.311429979734 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6232 162 1 6 ---- TOTAL ENERGY FOR 6232 -TH ITER= -78.478122655774 edel = -0.281099D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.316923427938 HA= 291.021959174211 XC= -23.952537541565 LO= -599.763974341617 NL= 17.588076645525 EW= 206.311429979734 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6233 162 1 7 ---- TOTAL ENERGY FOR 6233 -TH ITER= -78.515864904392 edel = -0.377422D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.305889473561 HA= 289.626423156094 XC= -23.949684619150 LO= -598.301985001441 NL= 17.492062106810 EW= 206.311429979734 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6234 162 1 8 ---- TOTAL ENERGY FOR 6234 -TH ITER= -78.527767960888 edel = -0.119031D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.275168167654 HA= 289.117983560340 XC= -23.938304083548 LO= -597.754253399747 NL= 17.460207814679 EW= 206.311429979734 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 6, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6235 162 1 9 ---- TOTAL ENERGY FOR 6235 -TH ITER= -78.571296784873 edel = -0.435288D-01 : SOLVER = SUBMAT + RMM3 KI= 30.181302173467 HA= 286.598769110585 XC= -23.901592201073 LO= -595.186989093733 NL= 17.425783246148 EW= 206.311429979734 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1207, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 6235) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.16 8 1 2 11 betar_dot_Psi 0.03000 18.87 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 17.61 36 3 4 8 m_XC_cal_potential 0.02400 15.09 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.81 2 5 6 22 m_CD_softpart 0.00700 4.40 1 6 7 12 energy_eigen_values 0.00500 3.14 2 7 8 10 modified_gram_schmidt 0.00200 1.26 2 8 9 25 m_CD_mix_pulay 0.00100 0.63 1 9 Total cputime of ( 6235 )-th iteration 0.15900 / 1355.045 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6236 162 1 10 ---- TOTAL ENERGY FOR 6236 -TH ITER= -78.586224485506 edel = -0.149277D-01 : SOLVER = SUBMAT + RMM3 KI= 30.126799729664 HA= 285.093584433856 XC= -23.881789155772 LO= -593.634995869943 NL= 17.398746396956 EW= 206.311429979734 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 529, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6237 162 1 11 ---- TOTAL ENERGY FOR 6237 -TH ITER= -78.591809179341 edel = -0.558469D-02 : SOLVER = SUBMAT + RMM3 KI= 30.132551065892 HA= 284.885236430525 XC= -23.884593360305 LO= -593.442075005454 NL= 17.405641710268 EW= 206.311429979734 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3480, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6238 162 1 12 ---- TOTAL ENERGY FOR 6238 -TH ITER= -78.597264669497 edel = -0.545549D-02 : SOLVER = SUBMAT + RMM3 KI= 30.118974018736 HA= 283.421177177754 XC= -23.879338146880 LO= -591.972149309425 NL= 17.402641610585 EW= 206.311429979734 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3902, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6239 162 1 13 ---- TOTAL ENERGY FOR 6239 -TH ITER= -78.603335573111 edel = -0.607090D-02 : SOLVER = SUBMAT + RMM3 KI= 30.084858470587 HA= 282.357248284885 XC= -23.865045660816 LO= -590.885599532633 NL= 17.393772885132 EW= 206.311429979734 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3582, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 6239) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 24.10 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03000 18.07 36 2 3 11 betar_dot_Psi 0.03000 18.07 10 3 4 8 m_XC_cal_potential 0.02400 14.46 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.43 2 5 6 22 m_CD_softpart 0.00700 4.22 1 6 7 10 modified_gram_schmidt 0.00600 3.61 2 7 8 12 energy_eigen_values 0.00600 3.61 2 8 9 23 m_CD_hardpart 0.00100 0.60 1 9 10 25 m_CD_mix_pulay 0.00100 0.60 1 10 Total cputime of ( 6239 )-th iteration 0.16600 / 1355.688 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6240 162 1 14 ---- TOTAL ENERGY FOR 6240 -TH ITER= -78.602517624097 edel = 0.817949D-03 : SOLVER = SUBMAT + RMM3 KI= 30.050282346287 HA= 281.698923228557 XC= -23.849537811101 LO= -590.191230190697 NL= 17.377614823122 EW= 206.311429979734 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3402, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 6240) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.79 8 1 2 11 betar_dot_Psi 0.03000 18.87 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 17.61 36 3 4 8 m_XC_cal_potential 0.02400 15.09 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.18 2 5 6 22 m_CD_softpart 0.00700 4.40 1 6 7 12 energy_eigen_values 0.00500 3.14 2 7 8 10 modified_gram_schmidt 0.00200 1.26 2 8 9 25 m_CD_mix_pulay 0.00100 0.63 1 9 Total cputime of ( 6240 )-th iteration 0.15900 / 1355.847 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6241 162 1 15 ---- TOTAL ENERGY FOR 6241 -TH ITER= -78.604704002188 edel = -0.218638D-02 : SOLVER = SUBMAT + RMM3 KI= 30.044571721430 HA= 281.763088742080 XC= -23.848988997754 LO= -590.242929682534 NL= 17.368124234857 EW= 206.311429979734 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1695, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6242 162 1 16 ---- TOTAL ENERGY FOR 6242 -TH ITER= -78.604751887199 edel = -0.478850D-04 : SOLVER = SUBMAT + RMM3 KI= 30.051337503385 HA= 282.326722911903 XC= -23.852100398556 LO= -590.813708362106 NL= 17.371566478440 EW= 206.311429979734 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1104, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6243 162 1 17 ---- TOTAL ENERGY FOR 6243 -TH ITER= -78.605024836873 edel = -0.272950D-03 : SOLVER = SUBMAT + RMM3 KI= 30.044687223798 HA= 282.194334959574 XC= -23.849623113347 LO= -590.674557319841 NL= 17.368703433208 EW= 206.311429979734 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6244 162 1 18 ---- TOTAL ENERGY FOR 6244 -TH ITER= -78.605132239563 edel = -0.107403D-03 : SOLVER = SUBMAT + RMM3 KI= 30.041381383678 HA= 282.104401556580 XC= -23.848447743183 LO= -590.583517701206 NL= 17.369620284833 EW= 206.311429979734 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6245 162 1 19 ---- TOTAL ENERGY FOR 6245 -TH ITER= -78.605165080122 edel = -0.328406D-04 : SOLVER = SUBMAT + RMM3 KI= 30.038826926708 HA= 282.035107267558 XC= -23.847384070202 LO= -590.511591674670 NL= 17.368446490750 EW= 206.311429979734 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6246 162 1 20 ---- TOTAL ENERGY FOR 6246 -TH ITER= -78.605184395586 edel = -0.193155D-04 : SOLVER = SUBMAT + RMM3 KI= 30.038311250831 HA= 281.967441764787 XC= -23.847078712499 LO= -590.444227998461 NL= 17.368939320022 EW= 206.311429979734 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6247 162 1 21 ---- TOTAL ENERGY FOR 6247 -TH ITER= -78.605185971278 edel = -0.157569D-05 : SOLVER = SUBMAT + RMM3 KI= 30.037223882018 HA= 281.924462788819 XC= -23.846653290507 LO= -590.400012334686 NL= 17.368363003344 EW= 206.311429979734 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6248 162 1 22 ---- TOTAL ENERGY FOR 6248 -TH ITER= -78.605188295701 edel = -0.232442D-05 : SOLVER = SUBMAT + RMM3 KI= 30.037636429020 HA= 281.936803045206 XC= -23.846815634695 LO= -590.412912831912 NL= 17.368670716946 EW= 206.311429979734 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6249 162 1 23 ---- TOTAL ENERGY FOR 6249 -TH ITER= -78.605188914518 edel = -0.618818D-06 : SOLVER = SUBMAT + RMM3 KI= 30.037661237925 HA= 281.936806670132 XC= -23.846820678998 LO= -590.412920252919 NL= 17.368654129607 EW= 206.311429979734 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6250 162 1 24 ---- TOTAL ENERGY FOR 6250 -TH ITER= -78.605189437938 edel = -0.523420D-06 : SOLVER = SUBMAT + RMM3 KI= 30.037810617593 HA= 281.943871598021 XC= -23.846879899684 LO= -590.420153693732 NL= 17.368731960129 EW= 206.311429979734 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6251 162 1 25 ---- TOTAL ENERGY FOR 6251 -TH ITER= -78.605189704314 edel = -0.266377D-06 : SOLVER = SUBMAT + RMM3 KI= 30.037859584888 HA= 281.952939834295 XC= -23.846900318680 LO= -590.429259419041 NL= 17.368740634489 EW= 206.311429979734 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6252 162 1 26 ---- TOTAL ENERGY FOR 6252 -TH ITER= -78.605189779418 edel = -0.751038D-07 : SOLVER = SUBMAT + RMM3 KI= 30.037839377742 HA= 281.953065498159 XC= -23.846890886056 LO= -590.429359943035 NL= 17.368726194038 EW= 206.311429979734 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6253 162 1 27 ---- TOTAL ENERGY FOR 6253 -TH ITER= -78.605189810592 edel = -0.311735D-07 : SOLVER = SUBMAT + RMM3 KI= 30.037814673870 HA= 281.953269990514 XC= -23.846881133237 LO= -590.429522837391 NL= 17.368699515919 EW= 206.311429979734 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6254 162 1 28 ---- TOTAL ENERGY FOR 6254 -TH ITER= -78.605189846168 edel = -0.355761D-07 : SOLVER = SUBMAT + RMM3 KI= 30.037808015225 HA= 281.952765362453 XC= -23.846877969041 LO= -590.429017935862 NL= 17.368702701323 EW= 206.311429979734 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6255 162 1 29 ---- TOTAL ENERGY FOR 6255 -TH ITER= -78.605189858078 edel = -0.119100D-07 : SOLVER = SUBMAT + RMM3 KI= 30.037778382461 HA= 281.950877692011 XC= -23.846865480836 LO= -590.427109183603 NL= 17.368698752155 EW= 206.311429979734 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6256 162 1 30 ---- TOTAL ENERGY FOR 6256 -TH ITER= -78.605189865078 edel = -0.700028D-08 : SOLVER = SUBMAT + RMM3 KI= 30.037773983626 HA= 281.950955753109 XC= -23.846864160479 LO= -590.427182930774 NL= 17.368697509706 EW= 206.311429979734 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6257 162 1 31 ---- TOTAL ENERGY FOR 6257 -TH ITER= -78.605189868958 edel = -0.388029D-08 : SOLVER = SUBMAT + RMM3 KI= 30.037779460607 HA= 281.951231425241 XC= -23.846866271797 LO= -590.427465696689 NL= 17.368701233946 EW= 206.311429979734 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6258 162 1 32 ---- TOTAL ENERGY FOR 6258 -TH ITER= -78.605189871413 edel = -0.245500D-08 : SOLVER = SUBMAT + RMM3 KI= 30.037769741407 HA= 281.950629437799 XC= -23.846862310894 LO= -590.426854161461 NL= 17.368697442001 EW= 206.311429979734 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6259 162 1 33 ---- TOTAL ENERGY FOR 6259 -TH ITER= -78.605189872776 edel = -0.136254D-08 : SOLVER = SUBMAT + RMM3 KI= 30.037764804142 HA= 281.950548548297 XC= -23.846860349347 LO= -590.426767198275 NL= 17.368694342674 EW= 206.311429979734 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1363D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 6259 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.294119 5.413401 12.021921 -0.000009 0.000000 0.001016 0.001016 !forc 2 11 9.858306 1.804467 33.668640 0.000009 0.000000 -0.001016 0.001016 !forc 3 2 8.411978 5.413401 10.612912 -0.000010 0.000000 0.000967 0.000967 !forc 4 12 5.740447 1.804467 35.077649 0.000010 0.000000 -0.000967 0.000967 !forc 5 4 10.465635 1.804467 9.116930 0.000043 0.000000 0.000760 0.000761 !forc 6 14 3.686790 5.413401 36.573631 -0.000043 0.000000 -0.000760 0.000761 !forc 7 13 10.346189 5.413401 36.397386 -0.000027 0.000000 -0.000710 0.000710 !forc 8 3 3.806237 1.804467 9.293175 0.000027 0.000000 0.000710 0.000710 !forc 9 5 0.061639 1.804467 6.842540 0.000000 0.000000 0.000621 0.000621 !forc 10 15 -0.142910 5.413401 38.872470 -0.000000 0.000000 -0.000621 0.000621 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 40573 newldg = 13483 Ewald sum = 0.206100591825D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 6259) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 19.42 8 1 2 8 m_XC_cal_potential 0.03600 17.48 3 2 3 11 betar_dot_Psi 0.03600 17.48 12 3 4 13 m_ES_WF_in_Rspace(1) 0.03200 15.53 42 4 5 26 m_Force_term_drv_of_flmt 0.01500 7.28 1 5 6 16 evolve_WFs_in_subspace 0.01300 6.31 2 6 7 12 energy_eigen_values 0.01100 5.34 4 7 8 22 m_CD_softpart 0.00700 3.40 1 8 9 10 modified_gram_schmidt 0.00500 2.43 4 9 10 25 m_CD_mix_pulay 0.00100 0.49 1 10 Total cputime of ( 6259 )-th iteration 0.20600 / 1358.938 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6260 162 2 1 ---- TOTAL ENERGY FOR 6260 -TH ITER= -78.605216865147 edel = -0.269924D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.034212455121 HA= 281.742402778639 XC= -23.845394632565 LO= -590.004560406284 NL= 17.367531115393 EW= 206.100591824549 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 6260) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05900 22.69 6 1 2 17 decide_correction_vector 0.05400 20.77 6 2 3 15 m_ES_Vnonlocal_W 0.04300 16.54 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04200 16.15 54 4 5 20 prepare_Hloc_phi 0.03900 15.00 6 5 6 11 betar_dot_Psi 0.03000 11.54 10 6 7 8 m_XC_cal_potential 0.02400 9.23 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.00 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.69 6 9 10 22 m_CD_softpart 0.00700 2.69 1 10 Total cputime of ( 6260 )-th iteration 0.26000 / 1359.198 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6261 162 2 2 ---- TOTAL ENERGY FOR 6261 -TH ITER= -78.605216939031 edel = -0.738832D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.034107448927 HA= 281.732889872566 XC= -23.845360320970 LO= -589.995115173596 NL= 17.367669409493 EW= 206.100591824549 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6262 162 2 3 ---- TOTAL ENERGY FOR 6262 -TH ITER= -78.605217035630 edel = -0.965993D-07 : SOLVER = SUBMAT + RMM3 KI= 30.034169884892 HA= 281.735030891612 XC= -23.845386840339 LO= -589.997340917485 NL= 17.367718121141 EW= 206.100591824549 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 6262) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.16 8 1 2 11 betar_dot_Psi 0.03100 19.50 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 18.24 36 3 4 8 m_XC_cal_potential 0.02400 15.09 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.18 2 5 6 22 m_CD_softpart 0.00700 4.40 1 6 7 12 energy_eigen_values 0.00500 3.14 2 7 8 10 modified_gram_schmidt 0.00300 1.89 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 6262 )-th iteration 0.15900 / 1359.616 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6263 162 2 4 ---- TOTAL ENERGY FOR 6263 -TH ITER= -78.605217107864 edel = -0.722337D-07 : SOLVER = SUBMAT + RMM3 KI= 30.034220514678 HA= 281.737689847086 XC= -23.845404659040 LO= -590.000056479698 NL= 17.367741844561 EW= 206.100591824549 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6264 162 2 5 ---- TOTAL ENERGY FOR 6264 -TH ITER= -78.605217158383 edel = -0.505195D-07 : SOLVER = SUBMAT + RMM3 KI= 30.034303279678 HA= 281.742799854917 XC= -23.845435706831 LO= -590.005277580585 NL= 17.367801169887 EW= 206.100591824549 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6265 162 2 6 ---- TOTAL ENERGY FOR 6265 -TH ITER= -78.605217160668 edel = -0.228485D-08 : SOLVER = SUBMAT + RMM3 KI= 30.034300586476 HA= 281.742717191445 XC= -23.845433601139 LO= -590.005194663639 NL= 17.367801501640 EW= 206.100591824549 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6266 162 2 7 ---- TOTAL ENERGY FOR 6266 -TH ITER= -78.605217160944 edel = -0.276032D-09 : SOLVER = SUBMAT + RMM3 KI= 30.034303266172 HA= 281.742805357418 XC= -23.845434159719 LO= -590.005291268794 NL= 17.367807819430 EW= 206.100591824549 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.2760D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.953091483201D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 6266 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.294087 5.413401 12.025477 -0.000029 0.000000 0.000953 0.000953 !forc 2 11 9.858339 1.804467 33.665085 0.000029 0.000000 -0.000953 0.000953 !forc 3 2 8.411945 5.413401 10.616297 0.000018 0.000000 0.000911 0.000911 !forc 4 12 5.740481 1.804467 35.074265 -0.000018 0.000000 -0.000911 0.000911 !forc 5 4 10.465786 1.804467 9.119588 -0.000006 0.000000 0.000739 0.000739 !forc 6 14 3.686639 5.413401 36.570973 0.000006 0.000000 -0.000739 0.000739 !forc 7 13 10.346094 5.413401 36.394902 -0.000049 0.000000 -0.000725 0.000727 !forc 8 3 3.806331 1.804467 9.295660 0.000049 0.000000 0.000725 0.000727 !forc 9 5 0.061640 1.804467 6.844715 0.000005 0.000000 0.000565 0.000565 !forc 10 15 -0.142912 5.413401 38.870295 -0.000005 0.000000 -0.000565 0.000565 STRESS TENSOR KI 0.0042386593 0.0000000000 0.0000095198 0.0000000000 0.0042440300 0.0000000000 0.0000095198 0.0000000000 0.0043071004 STRESS TENSOR G1 -0.0004205620 -0.0000000000 -0.0000044833 -0.0000000000 -0.0004188457 -0.0000000000 -0.0000044833 -0.0000000000 -0.0004307778 STRESS TENSOR G2 0.0002980015 0.0000000000 0.0000029732 0.0000000000 0.0002978933 0.0000000000 0.0000029732 0.0000000000 0.0003041806 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014328918 0.0000000000 0.0000000000 0.0000000000 -0.0014328918 -0.0000000000 0.0000000000 -0.0000000000 -0.0014328918 STRESS TENSOR XC -0.0015554523 -0.0000000000 -0.0000015101 -0.0000000000 -0.0015538442 -0.0000000000 -0.0000015101 -0.0000000000 -0.0015594890 STRESS TENSOR LO -0.1212147506 0.0000000000 0.0011055673 0.0000000000 -0.1231152668 0.0000000000 0.0011055673 0.0000000000 0.1168003306 STRESS TENSOR HA 0.0584835227 -0.0000000000 -0.0003718229 -0.0000000000 0.0592786333 -0.0000000000 -0.0003718229 -0.0000000000 -0.0577734362 STRESS TENSOR NL 0.0051871195 -0.0000000000 -0.0000519392 -0.0000000000 0.0051896032 0.0000000000 -0.0000519392 0.0000000000 0.0051553883 STRESS TENSOR EW 0.0548628952 -0.0000000000 -0.0006893849 -0.0000000000 0.0559510049 -0.0000000000 -0.0006893849 -0.0000000000 -0.0669310240 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000019937 0.0000000000 0.0000004300 0.0000000000 -0.0000058396 -0.0000000000 0.0000004300 -0.0000000000 -0.0000011298 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000019937 0.0000000000 0.0000004300 0.0000000000 -0.0000058396 -0.0000000000 0.0000004300 -0.0000000000 -0.0000011298 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.29408676 5.41340104 12.02547650 0.3031875 0.7500000 0.2632153 !ion 2 8.41194460 5.41340104 10.61629676 0.5923158 0.7500000 0.2325446 !ion 3 3.80633120 1.80446701 9.29565957 0.2685787 0.2500000 0.2034830 !ion 4 10.46578636 1.80446701 9.11958826 0.7364236 0.2500000 0.1998817 !ion 5 0.06164023 1.80446701 6.84471518 0.0051855 0.2500000 0.1497285 !ion 6 6.98420368 1.80446701 6.17040111 0.4914531 0.2500000 0.1352382 !ion 7 0.00154747 5.41340104 4.20293115 0.0006337 0.7500000 0.0919380 !ion 8 7.12885055 5.41340104 3.60211890 0.5012946 0.7500000 0.0790632 !ion 9 3.36939245 5.41340104 1.28733911 0.2368809 0.7500000 0.0282868 !ion 10 10.87516468 5.41340104 1.27614808 0.7642053 0.7500000 0.0283240 !ion 11 9.85833881 1.80446701 33.66508478 0.6968125 0.2500000 0.7367847 !ion 12 5.74048097 1.80446701 35.07426452 0.4076842 0.2500000 0.7674554 !ion 13 10.34609437 5.41340104 36.39490172 0.7314213 0.7500000 0.7965170 !ion 14 3.68663920 5.41340104 36.57097303 0.2635764 0.7500000 0.8001183 !ion 15 -0.14291173 5.41340104 38.87029536 -0.0051855 0.7500000 0.8502715 !ion 16 7.16822189 5.41340104 39.52016018 0.5085469 0.7500000 0.8647618 !ion 17 -0.08281897 1.80446701 41.51207939 -0.0006337 0.2500000 0.9080620 !ion 18 7.02357502 1.80446701 42.08844238 0.4987054 0.2500000 0.9209368 !ion 19 10.78303312 1.80446701 44.40322217 0.7631191 0.2500000 0.9717132 !ion 20 3.27726089 1.80446701 44.41441320 0.2357947 0.2500000 0.9716760 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05627529 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.006682 0.017579 0.024646 0.071730 0.083140 0.099631 ik = 2 0.030535 0.043502 0.050066 0.099002 0.100238 0.130337 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 10 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.04000 8 2 3 11 betar_dot_Psi 0.03000 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02900 36 4 5 26 m_Force_term_drv_of_flmt 0.01500 1 5 6 16 evolve_WFs_in_subspace 0.01400 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00400 2 8 9 10 modified_gram_schmidt 0.00300 2 9 10 30 m_CD_wd_chgq 0.00100 1 10 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303187 0.750000 0.263215 4.2941 5.4134 12.0255 1 1 1 !** 2 0.592316 0.750000 0.232545 8.4119 5.4134 10.6163 1 1 1 !** 3 0.268579 0.250000 0.203483 3.8063 1.8045 9.2957 1 1 1 !** 4 0.736424 0.250000 0.199882 10.4658 1.8045 9.1196 1 1 1 !** 5 0.005186 0.250000 0.149729 0.0616 1.8045 6.8447 1 1 1 !** 6 0.491453 0.250000 0.135238 6.9842 1.8045 6.1704 1 1 1 !** 7 0.000634 0.750000 0.091938 0.0015 5.4134 4.2029 1 1 1 !** 8 0.501295 0.750000 0.079063 7.1289 5.4134 3.6021 1 1 1 !** 9 0.236881 0.750000 0.028287 3.3694 5.4134 1.2873 1 1 1 !** 10 0.764205 0.750000 0.028324 10.8752 5.4134 1.2761 1 1 1 !** 11 0.696813 0.250000 0.736785 9.8583 1.8045 33.6651 1 1 1 !** 12 0.407684 0.250000 0.767455 5.7405 1.8045 35.0743 1 1 1 !** 13 0.731421 0.750000 0.796517 10.3461 5.4134 36.3949 1 1 1 !** 14 0.263576 0.750000 0.800118 3.6866 5.4134 36.5710 1 1 1 !** 15 -0.005186 0.750000 0.850271 -0.1429 5.4134 38.8703 1 1 1 !** 16 0.508547 0.750000 0.864762 7.1682 5.4134 39.5202 1 1 1 !** 17 -0.000634 0.250000 0.908062 -0.0828 1.8045 41.5121 1 1 1 !** 18 0.498705 0.250000 0.920937 7.0236 1.8045 42.0884 1 1 1 !** 19 0.763119 0.250000 0.971713 10.7830 1.8045 44.4032 1 1 1 !** 20 0.235795 0.250000 0.971676 3.2773 1.8045 44.4144 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2336970659 -0.0000000000 -0.0244492615 b_vector -0.0000000000 7.2178680508 -0.0000000000 c_vector -0.0812714974 0.0000000000 45.7150105480 -- stress tensor obtained from iteration_unit_cell 162 -- 0.0000019937 0.0000000000 0.0000004300 0.0000000000 -0.0000058396 -0.0000000000 0.0000004300 -0.0000000000 -0.0000011298 -- current cps and pos -- 4.2940867626 5.4134010381 12.0254765016 0.3031874742 0.7500000000 0.2632152780 8.4119445983 5.4134010381 10.6162967633 0.5923158127 0.7500000000 0.2325445914 3.8063311952 1.8044670127 9.2956595675 0.2685787497 0.2500000000 0.2034829700 10.4657863645 1.8044670127 9.1195882590 0.7364236431 0.2500000000 0.1998816836 0.0616402278 1.8044670127 6.8447151834 0.0051855038 0.2500000000 0.1497285439 6.9842036773 1.8044670127 6.1704011061 0.4914531100 0.2500000000 0.1352382226 0.0015474744 5.4134010381 4.2029311537 0.0006336662 0.7500000000 0.0919380001 7.1288505507 5.4134010381 3.6021189023 0.5012946463 0.7500000000 0.0790632036 3.3693924465 5.4134010381 1.2873391142 0.2368809270 0.7500000000 0.0282867851 10.8751646814 5.4134010381 1.2761480843 0.7642052915 0.7500000000 0.0283240083 9.8583388059 1.8044670127 33.6650847849 0.6968125258 0.2500000000 0.7367847220 5.7404809702 1.8044670127 35.0742645233 0.4076841873 0.2500000000 0.7674554086 10.3460943733 5.4134010381 36.3949017190 0.7314212503 0.7500000000 0.7965170300 3.6866392040 5.4134010381 36.5709730275 0.2635763569 0.7500000000 0.8001183164 -0.1429117253 5.4134010381 38.8702953646 -0.0051855038 0.7500000000 0.8502714561 7.1682218912 5.4134010381 39.5201601804 0.5085468900 0.7500000000 0.8647617774 -0.0828189719 1.8044670127 41.5120793943 -0.0006336662 0.2500000000 0.9080619999 7.0235750178 1.8044670127 42.0884423843 0.4987053537 0.2500000000 0.9209367964 10.7830331220 1.8044670127 44.4032221724 0.7631190730 0.2500000000 0.9717132149 3.2772608871 1.8044670127 44.4144132023 0.2357947085 0.2500000000 0.9716759917 -- max. stress : 0.0000058396 -- -- force acting on the unit cell -- a_vector 0.0000283674 0.0000000000 0.0000061486 b_vector -0.0000000000 -0.0000421493 0.0000000000 c_vector 0.0000194971 -0.0000000000 -0.0000516850 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0002160710 -0.0000000000 0.0000354249 b_vector -0.0000000000 -0.0009086022 -0.0000000000 c_vector 0.0001077906 0.0000000000 -0.0057841773 max: 0.0057841773 -- new lattice -- a_vector 14.2339131370 -0.0000000000 -0.0244138366 b_vector -0.0000000000 7.2169594486 -0.0000000000 c_vector -0.0811637068 0.0000000000 45.7092263707 -- new cps and pos -- 4.2941806448 5.4127195865 12.0239647582 0.3031874742 0.7500000000 0.2632152780 8.4120976468 5.4127195865 10.6149726668 0.5923158127 0.7500000000 0.2325445914 3.8064111608 1.8042398622 9.2944921003 0.2685787497 0.2500000000 0.2034829700 10.4659670297 1.8042398622 9.1184581957 0.7364236431 0.2500000000 0.1998816836 0.0616574876 1.8042398622 6.8438493106 0.0051855038 0.2500000000 0.1497285439 6.9843244435 1.8042398622 6.1696362740 0.4914531100 0.2500000000 0.1352382226 0.0015575214 5.4127195865 4.2023993905 0.0006336662 0.7500000000 0.0919380001 7.1289673883 5.4127195865 3.6016793450 0.5012946463 0.7500000000 0.0790632036 3.3694466787 5.4127195865 1.2871838899 0.2368809270 0.7500000000 0.0282867851 10.8753328570 5.4127195865 1.2760113251 0.7642052915 0.7500000000 0.0283240083 9.8585687854 1.8042398622 33.6608477760 0.6968125258 0.2500000000 0.7367847220 5.7406517834 1.8042398622 35.0698398673 0.4076841873 0.2500000000 0.7674554086 10.3463382693 5.4127195865 36.3903204338 0.7314212503 0.7500000000 0.7965170300 3.6867824005 5.4127195865 36.5663543385 0.2635763569 0.7500000000 0.8001183164 -0.1428211944 5.4127195865 38.8653770601 -0.0051855038 0.7500000000 0.8502714561 7.1684249867 5.4127195865 39.5151762602 0.5085468900 0.7500000000 0.8647617774 -0.0827212282 1.8042398622 41.5068269802 -0.0006336662 0.2500000000 0.9080619999 7.0237820419 1.8042398622 42.0831331891 0.4987053537 0.2500000000 0.9209367964 10.7833027515 1.8042398622 44.3976286443 0.7631190730 0.2500000000 0.9717132149 3.2774165731 1.8042398622 44.4088012091 0.2357947085 0.2500000000 0.9716759917 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4414 0.0000 0.0002 14.2339 -0.0000 -0.0812 0.0000 0.8706 0.0000 -0.0000 7.2170 0.0000 0.0008 -0.0000 0.1375 -0.0244 -0.0000 45.7092 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.23393 a2= 7.21696 a3= 45.70930 a.u. a = 90.00000 b = 90.20001 g = 90.00000 deg. axis angle 19.17482 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4414 0.0000 0.0002 14.2339 -0.0000 -0.0812 0.0000 0.8706 0.0000 -0.0000 7.2170 0.0000 0.0008 -0.0000 0.1375 -0.0244 -0.0000 45.7092 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.294180645 5.412719586 12.023964758 0.000000000 2 8.412097647 5.412719586 10.614972667 0.000000000 3 3.806411161 1.804239862 9.294492100 0.000000000 4 10.465967030 1.804239862 9.118458196 0.000000000 5 0.061657488 1.804239862 6.843849311 0.000000000 6 6.984324444 1.804239862 6.169636274 0.000000000 7 0.001557521 5.412719586 4.202399390 0.000000000 8 7.128967388 5.412719586 3.601679345 0.000000000 9 3.369446679 5.412719586 1.287183890 0.000000000 10 10.875332857 5.412719586 1.276011325 0.000000000 11 9.858568785 1.804239862 33.660847776 0.000000000 12 5.740651783 1.804239862 35.069839867 0.000000000 13 10.346338269 5.412719586 36.390320434 0.000000000 14 3.686782400 5.412719586 36.566354338 0.000000000 15 -0.142821194 5.412719586 38.865377060 0.000000000 16 7.168424987 5.412719586 39.515176260 0.000000000 17 -0.082721228 1.804239862 41.506826980 0.000000000 18 7.023782042 1.804239862 42.083133189 0.000000000 19 10.783302751 1.804239862 44.397628644 0.000000000 20 3.277416573 1.804239862 44.408801209 0.000000000 === Symmetrized internal coordinates === 1 0.303187474 0.750000000 0.263215278 2 0.592315813 0.750000000 0.232544591 3 0.268578750 0.250000000 0.203482970 4 0.736423643 0.250000000 0.199881684 5 0.005185504 0.250000000 0.149728544 6 0.491453110 0.250000000 0.135238223 7 0.000633666 0.750000000 0.091938000 8 0.501294646 0.750000000 0.079063204 9 0.236880927 0.750000000 0.028286785 10 0.764205292 0.750000000 0.028324008 11 0.696812526 0.250000000 0.736784722 12 0.407684187 0.250000000 0.767455409 13 0.731421250 0.750000000 0.796517030 14 0.263576357 0.750000000 0.800118316 15 -0.005185504 0.750000000 0.850271456 16 0.508546890 0.750000000 0.864761777 17 -0.000633666 0.250000000 0.908062000 18 0.498705354 0.250000000 0.920936796 19 0.763119073 0.250000000 0.971713215 20 0.235794708 0.250000000 0.971675992 === Lattice parameters === a ,b ,c = 14.23393407 7.21695945 45.70929843 Bohr alpha,beta,gamma = 90.00000000 90.20001023 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 3.6085 0.0000 1.0000 0.0000 0.5000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 3.6085 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 59 KNXP,KNYP,KNZP = 19 10 59 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 59 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5089 40559 40559 !pwBS kgp_reduced = 40559 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40559 !kgp = 40559 !kgp_reduced = 40559 !|| ista_kngp, iend_kngp = 1, 2028, mp_kngp = 2028, kngp = 40559 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 789 n_rGpv = 19 10 59 mmdim = 38 20 118 !pwBS: g_list size = 38 20 118 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 131155392 141817920 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 141818048 166786496 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3265 0.0685 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1088 0.0685 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5105 5105 6329 !# JJT(=sum(iba)) = 10157 MEAN GRV = 3.99919283 !# pwbs kg_gamma = 0 ! iba( 1) = 5052, nbase( 5052, 1) = 6329 ! iba( 2) = 5105, nbase( 5105, 2) = 5729 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2028, mp_kgpm = 2028, kgpm = 40559 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5052 <> !|| ik = 2 iba( 2) = 5105 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002033427317 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2033427317D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40559 newldg = 13475 Ewald sum = 0.206090001084D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 13 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.86500 1 1 2 8 m_XC_cal_potential 0.08900 4 2 3 15 m_ES_Vnonlocal_W 0.04000 8 3 4 11 betar_dot_Psi 0.03600 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03300 42 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01500 1 7 8 16 evolve_WFs_in_subspace 0.01400 2 8 9 4 m_PP_local_part 0.01300 1 9 10 12 energy_eigen_values 0.00900 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00500 4 12 13 30 m_CD_wd_chgq 0.00100 1 13 <> ---- iteration(total, unitcell, ionic, elelctronic) = 6267 163 1 1 ---- TOTAL ENERGY FOR 6267 -TH ITER= -48.242154497697 edel = 0.303631D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.400824059144 HA= 212.837985912136 XC= -21.865436475078 LO= -514.249742083821 NL= 17.544213005429 EW= 206.090001084493 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 870, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 6267) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.22 6 1 2 17 decide_correction_vector 0.05700 21.84 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.09 54 3 4 15 m_ES_Vnonlocal_W 0.04000 15.33 8 4 5 20 prepare_Hloc_phi 0.03900 14.94 6 5 6 11 betar_dot_Psi 0.03000 11.49 10 6 7 8 m_XC_cal_potential 0.02300 8.81 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.36 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00900 3.45 6 9 10 22 m_CD_softpart 0.00800 3.07 1 10 Total cputime of ( 6267 )-th iteration 0.26100 / 1361.585 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6268 163 1 2 ---- TOTAL ENERGY FOR 6268 -TH ITER= -76.104894730045 edel = -0.278627D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.664967204938 HA= 301.304222410812 XC= -24.282238463854 LO= -612.772410805597 NL= 20.890563839164 EW= 206.090001084493 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 111, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6269 163 1 3 ---- TOTAL ENERGY FOR 6269 -TH ITER= -77.793146679309 edel = -0.168825D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.665220934469 HA= 298.253795978484 XC= -24.384716051101 LO= -609.083897275949 NL= 19.666448650295 EW= 206.090001084493 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6270 163 1 4 ---- TOTAL ENERGY FOR 6270 -TH ITER= -78.202379091821 edel = -0.409232D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.206409039999 HA= 295.618554361033 XC= -24.271833746719 LO= -605.748284361934 NL= 18.902774531307 EW= 206.090001084493 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6271 163 1 5 ---- TOTAL ENERGY FOR 6271 -TH ITER= -78.424774810368 edel = -0.222396D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.325968927063 HA= 292.237600261896 XC= -23.957373692420 LO= -600.757675428226 NL= 17.636704036827 EW= 206.090001084493 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6272 163 1 6 ---- TOTAL ENERGY FOR 6272 -TH ITER= -78.456229042884 edel = -0.314542D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.325876020790 HA= 291.544101568728 XC= -23.955768978213 LO= -600.058897056460 NL= 17.598458317779 EW= 206.090001084493 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6273 163 1 7 ---- TOTAL ENERGY FOR 6273 -TH ITER= -78.527608570793 edel = -0.713795D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.308924634314 HA= 288.880841308319 XC= -23.951212434345 LO= -597.351637509004 NL= 17.495474345430 EW= 206.090001084493 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6274 163 1 8 ---- TOTAL ENERGY FOR 6274 -TH ITER= -78.544605082253 edel = -0.169965D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.248165915244 HA= 288.096346973927 XC= -23.928833487271 LO= -596.490062115553 NL= 17.439776546906 EW= 206.090001084493 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 147, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6275 163 1 9 ---- TOTAL ENERGY FOR 6275 -TH ITER= -78.578196604855 edel = -0.335915D-01 : SOLVER = SUBMAT + RMM3 KI= 30.166028981995 HA= 285.871652055131 XC= -23.896494733827 LO= -594.223650485714 NL= 17.414266493067 EW= 206.090001084493 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 944, (node 0) = 0 << CPU Time Consumption -- TOP 8 Subroutines ( 6275) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 24.54 8 1 2 11 betar_dot_Psi 0.03200 19.63 10 2 3 8 m_XC_cal_potential 0.02400 14.72 2 3 4 13 m_ES_WF_in_Rspace(1) 0.02300 14.11 36 4 5 16 evolve_WFs_in_subspace 0.01400 8.59 2 5 6 22 m_CD_softpart 0.00700 4.29 1 6 7 12 energy_eigen_values 0.00400 2.45 2 7 8 10 modified_gram_schmidt 0.00300 1.84 2 8 Total cputime of ( 6275 )-th iteration 0.16300 / 1363.580 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6276 163 1 10 ---- TOTAL ENERGY FOR 6276 -TH ITER= -78.588809463658 edel = -0.106129D-01 : SOLVER = SUBMAT + RMM3 KI= 30.124627330661 HA= 284.735338660747 XC= -23.881431747954 LO= -593.055231362879 NL= 17.397886571273 EW= 206.090001084493 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 428, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6277 163 1 11 ---- TOTAL ENERGY FOR 6277 -TH ITER= -78.592721026234 edel = -0.391156D-02 : SOLVER = SUBMAT + RMM3 KI= 30.127242345934 HA= 284.571177769947 XC= -23.882650034251 LO= -592.900066844686 NL= 17.401574652328 EW= 206.090001084493 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3300, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6278 163 1 12 ---- TOTAL ENERGY FOR 6278 -TH ITER= -78.597097162635 edel = -0.437614D-02 : SOLVER = SUBMAT + RMM3 KI= 30.120723190164 HA= 283.445474201139 XC= -23.879712319345 LO= -591.777937187206 NL= 17.404353868120 EW= 206.090001084493 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4126, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6279 163 1 13 ---- TOTAL ENERGY FOR 6279 -TH ITER= -78.603870910879 edel = -0.677375D-02 : SOLVER = SUBMAT + RMM3 KI= 30.078441660612 HA= 282.147382554682 XC= -23.862188712933 LO= -590.447704709555 NL= 17.390197211821 EW= 206.090001084493 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4255, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6280 163 1 14 ---- TOTAL ENERGY FOR 6280 -TH ITER= -78.602868340485 edel = 0.100257D-02 : SOLVER = SUBMAT + RMM3 KI= 30.046008826360 HA= 281.279967641678 XC= -23.848225636069 LO= -589.547696763990 NL= 17.377076507043 EW= 206.090001084493 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3316, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6281 163 1 15 ---- TOTAL ENERGY FOR 6281 -TH ITER= -78.604960215311 edel = -0.209187D-02 : SOLVER = SUBMAT + RMM3 KI= 30.048479622076 HA= 281.732935427550 XC= -23.850509340467 LO= -589.997854049664 NL= 17.371987040701 EW= 206.090001084493 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2530, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6282 163 1 16 ---- TOTAL ENERGY FOR 6282 -TH ITER= -78.604960034815 edel = 0.180495D-06 : SOLVER = SUBMAT + RMM3 KI= 30.045747033585 HA= 281.954594420620 XC= -23.849665000585 LO= -590.214761577751 NL= 17.369124004822 EW= 206.090001084493 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 40, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6283 163 1 17 ---- TOTAL ENERGY FOR 6283 -TH ITER= -78.605038954080 edel = -0.789193D-04 : SOLVER = SUBMAT + RMM3 KI= 30.046181052039 HA= 282.016831844942 XC= -23.850373116136 LO= -590.278578796111 NL= 17.370898976694 EW= 206.090001084493 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6284 163 1 18 ---- TOTAL ENERGY FOR 6284 -TH ITER= -78.605132418849 edel = -0.934648D-04 : SOLVER = SUBMAT + RMM3 KI= 30.040402529987 HA= 281.899716224011 XC= -23.848122456303 LO= -590.156084743155 NL= 17.368954942118 EW= 206.090001084493 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6285 163 1 19 ---- TOTAL ENERGY FOR 6285 -TH ITER= -78.605161979688 edel = -0.295608D-04 : SOLVER = SUBMAT + RMM3 KI= 30.039369980667 HA= 281.865731150386 XC= -23.847616451496 LO= -590.121746089631 NL= 17.369098345892 EW= 206.090001084493 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6286 163 1 20 ---- TOTAL ENERGY FOR 6286 -TH ITER= -78.605192432104 edel = -0.304524D-04 : SOLVER = SUBMAT + RMM3 KI= 30.036734898258 HA= 281.746686613844 XC= -23.846457624762 LO= -590.000179708301 NL= 17.368022304364 EW= 206.090001084493 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6287 163 1 21 ---- TOTAL ENERGY FOR 6287 -TH ITER= -78.605194438783 edel = -0.200668D-05 : SOLVER = SUBMAT + RMM3 KI= 30.036840675264 HA= 281.717754485892 XC= -23.846519712189 LO= -589.971598701461 NL= 17.368327729218 EW= 206.090001084493 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6288 163 1 22 ---- TOTAL ENERGY FOR 6288 -TH ITER= -78.605195088732 edel = -0.649948D-06 : SOLVER = SUBMAT + RMM3 KI= 30.036913311678 HA= 281.714185285211 XC= -23.846523907248 LO= -589.968201437592 NL= 17.368430574727 EW= 206.090001084493 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 6288) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 23.56 8 1 2 8 m_XC_cal_potential 0.03500 20.11 2 2 3 11 betar_dot_Psi 0.03200 18.39 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02700 15.52 36 4 5 16 evolve_WFs_in_subspace 0.01300 7.47 2 5 6 22 m_CD_softpart 0.00800 4.60 1 6 7 12 energy_eigen_values 0.00500 2.87 2 7 8 10 modified_gram_schmidt 0.00200 1.15 2 8 9 25 m_CD_mix_pulay 0.00200 1.15 1 9 10 23 m_CD_hardpart 0.00100 0.57 1 10 Total cputime of ( 6288 )-th iteration 0.17400 / 1365.691 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6289 163 1 23 ---- TOTAL ENERGY FOR 6289 -TH ITER= -78.605195784423 edel = -0.695691D-06 : SOLVER = SUBMAT + RMM3 KI= 30.036984593823 HA= 281.716783108109 XC= -23.846559438333 LO= -589.970943692288 NL= 17.368538559773 EW= 206.090001084493 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 6289) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.47 8 1 2 11 betar_dot_Psi 0.03300 20.50 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 18.01 36 3 4 8 m_XC_cal_potential 0.02400 14.91 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.07 2 5 6 22 m_CD_softpart 0.00700 4.35 1 6 7 12 energy_eigen_values 0.00400 2.48 2 7 8 10 modified_gram_schmidt 0.00200 1.24 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 10 25 m_CD_mix_pulay 0.00100 0.62 1 10 Total cputime of ( 6289 )-th iteration 0.16100 / 1365.852 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6290 163 1 24 ---- TOTAL ENERGY FOR 6290 -TH ITER= -78.605196529118 edel = -0.744695D-06 : SOLVER = SUBMAT + RMM3 KI= 30.037233811975 HA= 281.727795094305 XC= -23.846659213455 LO= -589.982274738004 NL= 17.368707431567 EW= 206.090001084493 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6291 163 1 25 ---- TOTAL ENERGY FOR 6291 -TH ITER= -78.605196839996 edel = -0.310878D-06 : SOLVER = SUBMAT + RMM3 KI= 30.037277086854 HA= 281.737806318202 XC= -23.846674799914 LO= -589.992275144987 NL= 17.368668615355 EW= 206.090001084493 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6292 163 1 26 ---- TOTAL ENERGY FOR 6292 -TH ITER= -78.605196833614 edel = 0.638163D-08 : SOLVER = SUBMAT + RMM3 KI= 30.037257126266 HA= 281.740486250654 XC= -23.846664402179 LO= -589.994891433901 NL= 17.368614541053 EW= 206.090001084493 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6293 163 1 27 ---- TOTAL ENERGY FOR 6293 -TH ITER= -78.605196955460 edel = -0.121846D-06 : SOLVER = SUBMAT + RMM3 KI= 30.037112986504 HA= 281.734174777541 XC= -23.846609613638 LO= -589.988425148040 NL= 17.368548957680 EW= 206.090001084493 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6294 163 1 28 ---- TOTAL ENERGY FOR 6294 -TH ITER= -78.605196983264 edel = -0.278036D-07 : SOLVER = SUBMAT + RMM3 KI= 30.037090165731 HA= 281.733678429903 XC= -23.846601583288 LO= -589.987905715055 NL= 17.368540634952 EW= 206.090001084493 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6295 163 1 29 ---- TOTAL ENERGY FOR 6295 -TH ITER= -78.605197003988 edel = -0.207237D-07 : SOLVER = SUBMAT + RMM3 KI= 30.037133517480 HA= 281.735256037248 XC= -23.846618249479 LO= -589.989543229593 NL= 17.368573835863 EW= 206.090001084493 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6296 163 1 30 ---- TOTAL ENERGY FOR 6296 -TH ITER= -78.605197025218 edel = -0.212302D-07 : SOLVER = SUBMAT + RMM3 KI= 30.037111904255 HA= 281.733703830504 XC= -23.846609195994 LO= -589.987972944614 NL= 17.368568296137 EW= 206.090001084493 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6297 163 1 31 ---- TOTAL ENERGY FOR 6297 -TH ITER= -78.605197031776 edel = -0.655784D-08 : SOLVER = SUBMAT + RMM3 KI= 30.037128163413 HA= 281.734697499670 XC= -23.846615640110 LO= -589.988984583282 NL= 17.368576444040 EW= 206.090001084493 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6298 163 1 32 ---- TOTAL ENERGY FOR 6298 -TH ITER= -78.605197033899 edel = -0.212339D-08 : SOLVER = SUBMAT + RMM3 KI= 30.037128090845 HA= 281.734846468926 XC= -23.846615602723 LO= -589.989133908152 NL= 17.368576832712 EW= 206.090001084493 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6299 163 1 33 ---- TOTAL ENERGY FOR 6299 -TH ITER= -78.605197042041 edel = -0.814157D-08 : SOLVER = SUBMAT + RMM3 KI= 30.037123568946 HA= 281.734524125157 XC= -23.846613501326 LO= -589.988808451220 NL= 17.368576131911 EW= 206.090001084493 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6300 163 1 34 ---- TOTAL ENERGY FOR 6300 -TH ITER= -78.605197042751 edel = -0.710656D-09 : SOLVER = SUBMAT + RMM3 KI= 30.037121979819 HA= 281.734526228330 XC= -23.846612816233 LO= -589.988808785237 NL= 17.368575266076 EW= 206.090001084493 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.7107D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.996234347052D-03 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 6300 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.294181 5.412720 12.023965 -0.000024 0.000000 0.000996 0.000996 !forc 2 11 9.858569 1.804240 33.660848 0.000024 0.000000 -0.000996 0.000996 !forc 3 2 8.412098 5.412720 10.614973 -0.000008 0.000000 0.000939 0.000939 !forc 4 12 5.740652 1.804240 35.069840 0.000008 0.000000 -0.000939 0.000939 !forc 5 4 10.465967 1.804240 9.118458 0.000026 0.000000 0.000745 0.000746 !forc 6 14 3.686782 5.412720 36.566354 -0.000026 0.000000 -0.000745 0.000746 !forc 7 13 10.346338 5.412720 36.390320 -0.000035 0.000000 -0.000717 0.000718 !forc 8 3 3.806411 1.804240 9.294492 0.000035 0.000000 0.000717 0.000718 !forc 9 5 0.061657 1.804240 6.843849 0.000006 0.000000 0.000600 0.000600 !forc 10 15 -0.142821 5.412720 38.865377 -0.000006 0.000000 -0.000600 0.000600 STRESS TENSOR KI 0.0042398616 0.0000000000 0.0000095195 0.0000000000 0.0042455394 0.0000000000 0.0000095195 0.0000000000 0.0043086239 STRESS TENSOR G1 -0.0004206421 -0.0000000000 -0.0000044831 -0.0000000000 -0.0004189181 0.0000000000 -0.0000044831 0.0000000000 -0.0004308649 STRESS TENSOR G2 0.0002980636 0.0000000000 0.0000029730 0.0000000000 0.0002979497 0.0000000000 0.0000029730 0.0000000000 0.0003042469 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014333199 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014333199 0.0000000000 -0.0000000000 0.0000000000 -0.0014333199 STRESS TENSOR XC -0.0015558984 -0.0000000000 -0.0000015101 -0.0000000000 -0.0015542883 0.0000000000 -0.0000015101 0.0000000000 -0.0015599379 STRESS TENSOR LO -0.1212395286 -0.0000000000 0.0011051834 -0.0000000000 -0.1231429375 0.0000000000 0.0011051834 0.0000000000 0.1168259857 STRESS TENSOR HA 0.0584954239 0.0000000000 -0.0003716050 0.0000000000 0.0592913030 0.0000000000 -0.0003716050 0.0000000000 -0.0577856652 STRESS TENSOR NL 0.0051885526 0.0000000000 -0.0000519562 0.0000000000 0.0051912291 0.0000000000 -0.0000519562 0.0000000000 0.0051568772 STRESS TENSOR EW 0.0548736797 0.0000000000 -0.0006892119 0.0000000000 0.0559639117 0.0000000000 -0.0006892119 0.0000000000 -0.0669465589 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000020907 -0.0000000000 0.0000004196 -0.0000000000 -0.0000052427 0.0000000000 0.0000004196 0.0000000000 -0.0000006754 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000020907 -0.0000000000 0.0000004196 -0.0000000000 -0.0000052427 0.0000000000 0.0000004196 0.0000000000 -0.0000006754 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.29418064 5.41271959 12.02396476 0.3031875 0.7500000 0.2632153 !ion 2 8.41209765 5.41271959 10.61497267 0.5923158 0.7500000 0.2325446 !ion 3 3.80641116 1.80423986 9.29449210 0.2685787 0.2500000 0.2034830 !ion 4 10.46596703 1.80423986 9.11845820 0.7364236 0.2500000 0.1998817 !ion 5 0.06165749 1.80423986 6.84384931 0.0051855 0.2500000 0.1497285 !ion 6 6.98432444 1.80423986 6.16963627 0.4914531 0.2500000 0.1352382 !ion 7 0.00155752 5.41271959 4.20239939 0.0006337 0.7500000 0.0919380 !ion 8 7.12896739 5.41271959 3.60167935 0.5012946 0.7500000 0.0790632 !ion 9 3.36944668 5.41271959 1.28718389 0.2368809 0.7500000 0.0282868 !ion 10 10.87533286 5.41271959 1.27601133 0.7642053 0.7500000 0.0283240 !ion 11 9.85856879 1.80423986 33.66084778 0.6968125 0.2500000 0.7367847 !ion 12 5.74065178 1.80423986 35.06983987 0.4076842 0.2500000 0.7674554 !ion 13 10.34633827 5.41271959 36.39032043 0.7314213 0.7500000 0.7965170 !ion 14 3.68678240 5.41271959 36.56635434 0.2635764 0.7500000 0.8001183 !ion 15 -0.14282119 5.41271959 38.86537706 -0.0051855 0.7500000 0.8502715 !ion 16 7.16842499 5.41271959 39.51517626 0.5085469 0.7500000 0.8647618 !ion 17 -0.08272123 1.80423986 41.50682698 -0.0006337 0.2500000 0.9080620 !ion 18 7.02378204 1.80423986 42.08313319 0.4987054 0.2500000 0.9209368 !ion 19 10.78330275 1.80423986 44.39762864 0.7631191 0.2500000 0.9717132 !ion 20 3.27741657 1.80423986 44.40880121 0.2357947 0.2500000 0.9716760 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05536990 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.006718 0.017635 0.024703 0.071776 0.083189 0.099681 ik = 2 0.030588 0.043566 0.050130 0.099072 0.100307 0.130469 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.04000 8 2 3 11 betar_dot_Psi 0.03100 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02800 36 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01400 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00600 2 8 9 10 modified_gram_schmidt 0.00200 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 23 m_CD_hardpart 0.00100 1 11 12 28 m_Force_term_Elocal_and_Epc 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303187 0.750000 0.263215 4.2942 5.4127 12.0240 1 1 1 !** 2 0.592316 0.750000 0.232545 8.4121 5.4127 10.6150 1 1 1 !** 3 0.268579 0.250000 0.203483 3.8064 1.8042 9.2945 1 1 1 !** 4 0.736424 0.250000 0.199882 10.4660 1.8042 9.1185 1 1 1 !** 5 0.005186 0.250000 0.149729 0.0617 1.8042 6.8438 1 1 1 !** 6 0.491453 0.250000 0.135238 6.9843 1.8042 6.1696 1 1 1 !** 7 0.000634 0.750000 0.091938 0.0016 5.4127 4.2024 1 1 1 !** 8 0.501295 0.750000 0.079063 7.1290 5.4127 3.6017 1 1 1 !** 9 0.236881 0.750000 0.028287 3.3694 5.4127 1.2872 1 1 1 !** 10 0.764205 0.750000 0.028324 10.8753 5.4127 1.2760 1 1 1 !** 11 0.696813 0.250000 0.736785 9.8586 1.8042 33.6608 1 1 1 !** 12 0.407684 0.250000 0.767455 5.7407 1.8042 35.0698 1 1 1 !** 13 0.731421 0.750000 0.796517 10.3463 5.4127 36.3903 1 1 1 !** 14 0.263576 0.750000 0.800118 3.6868 5.4127 36.5664 1 1 1 !** 15 -0.005186 0.750000 0.850271 -0.1428 5.4127 38.8654 1 1 1 !** 16 0.508547 0.750000 0.864762 7.1684 5.4127 39.5152 1 1 1 !** 17 -0.000634 0.250000 0.908062 -0.0827 1.8042 41.5068 1 1 1 !** 18 0.498705 0.250000 0.920937 7.0238 1.8042 42.0831 1 1 1 !** 19 0.763119 0.250000 0.971713 10.7833 1.8042 44.3976 1 1 1 !** 20 0.235795 0.250000 0.971676 3.2774 1.8042 44.4088 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2339131370 -0.0000000000 -0.0244138366 b_vector -0.0000000000 7.2169594486 -0.0000000000 c_vector -0.0811637068 0.0000000000 45.7092263707 -- stress tensor obtained from iteration_unit_cell 163 -- 0.0000020907 -0.0000000000 0.0000004196 -0.0000000000 -0.0000052427 0.0000000000 0.0000004196 0.0000000000 -0.0000006754 -- current cps and pos -- 4.2941806448 5.4127195865 12.0239647582 0.3031874742 0.7500000000 0.2632152780 8.4120976468 5.4127195865 10.6149726668 0.5923158127 0.7500000000 0.2325445914 3.8064111608 1.8042398622 9.2944921003 0.2685787497 0.2500000000 0.2034829700 10.4659670297 1.8042398622 9.1184581957 0.7364236431 0.2500000000 0.1998816836 0.0616574876 1.8042398622 6.8438493106 0.0051855038 0.2500000000 0.1497285439 6.9843244435 1.8042398622 6.1696362740 0.4914531100 0.2500000000 0.1352382226 0.0015575214 5.4127195865 4.2023993905 0.0006336662 0.7500000000 0.0919380001 7.1289673883 5.4127195865 3.6016793450 0.5012946463 0.7500000000 0.0790632036 3.3694466787 5.4127195865 1.2871838899 0.2368809270 0.7500000000 0.0282867851 10.8753328570 5.4127195865 1.2760113251 0.7642052915 0.7500000000 0.0283240083 9.8585687854 1.8042398622 33.6608477760 0.6968125258 0.2500000000 0.7367847220 5.7406517834 1.8042398622 35.0698398673 0.4076841873 0.2500000000 0.7674554086 10.3463382693 5.4127195865 36.3903204338 0.7314212503 0.7500000000 0.7965170300 3.6867824005 5.4127195865 36.5663543385 0.2635763569 0.7500000000 0.8001183164 -0.1428211944 5.4127195865 38.8653770601 -0.0051855038 0.7500000000 0.8502714561 7.1684249867 5.4127195865 39.5151762602 0.5085468900 0.7500000000 0.8647617774 -0.0827212282 1.8042398622 41.5068269802 -0.0006336662 0.2500000000 0.9080619999 7.0237820419 1.8042398622 42.0831331891 0.4987053537 0.2500000000 0.9209367964 10.7833027515 1.8042398622 44.3976286443 0.7631190730 0.2500000000 0.9717132149 3.2774165731 1.8042398622 44.4088012091 0.2357947085 0.2500000000 0.9716759917 -- max. stress : 0.0000052427 -- -- force acting on the unit cell -- a_vector 0.0000297488 0.0000000000 0.0000059888 b_vector -0.0000000000 -0.0000378361 0.0000000000 c_vector 0.0000190092 -0.0000000000 -0.0000309041 !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0001705812 -0.0000000000 0.0000289278 b_vector -0.0000000000 -0.0006199716 -0.0000000000 c_vector 0.0000888491 0.0000000000 -0.0037298312 max: 0.0037298312 -- new lattice -- a_vector 14.2340837182 -0.0000000000 -0.0243849088 b_vector -0.0000000000 7.2163394770 -0.0000000000 c_vector -0.0810748576 0.0000000000 45.7054965395 -- new cps and pos -- 4.2942557493 5.4122546078 12.0229917802 0.3031874742 0.7500000000 0.2632152780 8.4122193461 5.4122546078 10.6141224491 0.5923158127 0.7500000000 0.2325445914 3.8064750546 1.8040848693 9.2937409126 0.2685787497 0.2500000000 0.2034829700 10.4661104090 1.8040848693 9.1177339738 0.7364236431 0.2500000000 0.1998816836 0.0616716754 1.8040848693 6.8432909984 0.0051855038 0.2500000000 0.1497285439 6.9844202920 1.8040848693 6.1691460749 0.4914531100 0.2500000000 0.1352382226 0.0015657981 5.4122546078 4.2020564956 0.0006336662 0.7500000000 0.0919380001 7.1290599244 5.4122546078 3.6013989539 0.5012946463 0.7500000000 0.0790632036 3.3694895994 5.4122546078 1.2870852374 0.2368809270 0.7500000000 0.0282867851 10.8754657327 5.4122546078 1.2759277881 0.7642052915 0.7500000000 0.0283240083 9.8587531112 1.8040848693 33.6581198505 0.6968125258 0.2500000000 0.7367847220 5.7407895144 1.8040848693 35.0669891816 0.4076841873 0.2500000000 0.7674554086 10.3465338059 5.4122546078 36.3873707181 0.7314212503 0.7500000000 0.7965170300 3.6868984515 5.4122546078 36.5633776569 0.2635763569 0.7500000000 0.8001183164 -0.1427465331 5.4122546078 38.8622055411 -0.0051855038 0.7500000000 0.8502714561 7.1685885685 5.4122546078 39.5119655558 0.5085468900 0.7500000000 0.8647617774 -0.0826406558 1.8040848693 41.5034400439 -0.0006336662 0.2500000000 0.9080619999 7.0239489361 1.8040848693 42.0797126768 0.4987053537 0.2500000000 0.9209367964 10.7835192611 1.8040848693 44.3940263933 0.7631190730 0.2500000000 0.9717132149 3.2775431279 1.8040848693 44.4051838427 0.2357947085 0.2500000000 0.9716759917 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4414 0.0000 0.0002 14.2341 -0.0000 -0.0811 0.0000 0.8707 0.0000 -0.0000 7.2163 0.0000 0.0008 -0.0000 0.1375 -0.0244 -0.0000 45.7055 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.23410 a2= 7.21634 a3= 45.70557 a.u. a = 90.00000 b = 90.19979 g = 90.00000 deg. axis angle 19.17620 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4414 0.0000 0.0002 14.2341 -0.0000 -0.0811 0.0000 0.8707 0.0000 -0.0000 7.2163 0.0000 0.0008 -0.0000 0.1375 -0.0244 -0.0000 45.7055 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.294255749 5.412254608 12.022991780 0.000000000 2 8.412219346 5.412254608 10.614122449 0.000000000 3 3.806475055 1.804084869 9.293740913 0.000000000 4 10.466110409 1.804084869 9.117733974 0.000000000 5 0.061671675 1.804084869 6.843290998 0.000000000 6 6.984420292 1.804084869 6.169146075 0.000000000 7 0.001565798 5.412254608 4.202056496 0.000000000 8 7.129059924 5.412254608 3.601398954 0.000000000 9 3.369489599 5.412254608 1.287085237 0.000000000 10 10.875465733 5.412254608 1.275927788 0.000000000 11 9.858753111 1.804084869 33.658119851 0.000000000 12 5.740789514 1.804084869 35.066989182 0.000000000 13 10.346533806 5.412254608 36.387370718 0.000000000 14 3.686898451 5.412254608 36.563377657 0.000000000 15 -0.142746533 5.412254608 38.862205541 0.000000000 16 7.168588569 5.412254608 39.511965556 0.000000000 17 -0.082640656 1.804084869 41.503440044 0.000000000 18 7.023948936 1.804084869 42.079712677 0.000000000 19 10.783519261 1.804084869 44.394026393 0.000000000 20 3.277543128 1.804084869 44.405183843 0.000000000 === Symmetrized internal coordinates === 1 0.303187474 0.750000000 0.263215278 2 0.592315813 0.750000000 0.232544591 3 0.268578750 0.250000000 0.203482970 4 0.736423643 0.250000000 0.199881684 5 0.005185504 0.250000000 0.149728544 6 0.491453110 0.250000000 0.135238223 7 0.000633666 0.750000000 0.091938000 8 0.501294646 0.750000000 0.079063204 9 0.236880927 0.750000000 0.028286785 10 0.764205292 0.750000000 0.028324008 11 0.696812526 0.250000000 0.736784722 12 0.407684187 0.250000000 0.767455409 13 0.731421250 0.750000000 0.796517030 14 0.263576357 0.750000000 0.800118316 15 -0.005185504 0.750000000 0.850271456 16 0.508546890 0.750000000 0.864761777 17 -0.000633666 0.250000000 0.908062000 18 0.498705354 0.250000000 0.920936796 19 0.763119073 0.250000000 0.971713215 20 0.235794708 0.250000000 0.971675992 === Lattice parameters === a ,b ,c = 14.23410461 7.21633948 45.70556845 Bohr alpha,beta,gamma = 90.00000000 90.19978953 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 3.6082 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 3.6082 -0.0000 -1.0000 -0.0000 0.5000 0.0000 -0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 59 KNXP,KNYP,KNZP = 19 10 59 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 59 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5089 40551 40551 !pwBS kgp_reduced = 40551 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40551 !kgp = 40551 !kgp_reduced = 40551 !|| ista_kngp, iend_kngp = 1, 2028, mp_kngp = 2028, kngp = 40551 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 789 n_rGpv = 19 10 59 mmdim = 38 20 118 !pwBS: g_list size = 38 20 118 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 104067904 165323200 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 145771456 53881024 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3265 0.0685 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1088 0.0685 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5105 5105 6329 !# JJT(=sum(iba)) = 10155 MEAN GRV = 3.99892181 !# pwbs kg_gamma = 0 ! iba( 1) = 5050, nbase( 5050, 1) = 6329 ! iba( 2) = 5105, nbase( 5105, 2) = 5729 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2028, mp_kgpm = 2028, kgpm = 40551 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5050 <> !|| ik = 2 iba( 2) = 5105 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002033743581 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2033743581D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40551 newldg = 13471 Ewald sum = 0.206083849389D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.86200 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 15 m_ES_Vnonlocal_W 0.04000 8 3 4 11 betar_dot_Psi 0.03700 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03300 42 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 16 evolve_WFs_in_subspace 0.01400 2 8 9 4 m_PP_local_part 0.01300 1 9 10 12 energy_eigen_values 0.01200 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00500 4 12 13 25 m_CD_mix_pulay 0.00100 1 13 14 23 m_CD_hardpart 0.00100 1 14 15 28 m_Force_term_Elocal_and_Epc 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 6301 164 1 1 ---- TOTAL ENERGY FOR 6301 -TH ITER= -48.261268933405 edel = 0.303439D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.381066169690 HA= 212.784659378757 XC= -21.869716442070 LO= -514.195714569115 NL= 17.554587140184 EW= 206.083849389148 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 869, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 6301) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05600 21.71 6 1 2 17 decide_correction_vector 0.05500 21.32 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 17.05 54 3 4 15 m_ES_Vnonlocal_W 0.04200 16.28 8 4 5 20 prepare_Hloc_phi 0.04000 15.50 6 5 6 11 betar_dot_Psi 0.03000 11.63 10 6 7 8 m_XC_cal_potential 0.02400 9.30 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.43 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00800 3.10 6 9 10 22 m_CD_softpart 0.00800 3.10 1 10 Total cputime of ( 6301 )-th iteration 0.25800 / 1368.955 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6302 164 1 2 ---- TOTAL ENERGY FOR 6302 -TH ITER= -76.102563585538 edel = -0.278413D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.669181541177 HA= 301.417898558654 XC= -24.286576116113 LO= -612.882564431505 NL= 20.895647473099 EW= 206.083849389148 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 126, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6303 164 1 3 ---- TOTAL ENERGY FOR 6303 -TH ITER= -77.795204151726 edel = -0.169264D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.669358961707 HA= 298.257672158856 XC= -24.387695983368 LO= -609.087271092505 NL= 19.668882414436 EW= 206.083849389148 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6304 164 1 4 ---- TOTAL ENERGY FOR 6304 -TH ITER= -78.202156658817 edel = -0.406953D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.207994496129 HA= 295.659750226810 XC= -24.273044550267 LO= -605.784458786374 NL= 18.903752565737 EW= 206.083849389148 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6305 164 1 5 ---- TOTAL ENERGY FOR 6305 -TH ITER= -78.424419429243 edel = -0.222263D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.329091938528 HA= 292.259036975668 XC= -23.958777741875 LO= -600.776646582009 NL= 17.639026591296 EW= 206.083849389148 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6306 164 1 6 ---- TOTAL ENERGY FOR 6306 -TH ITER= -78.456373903463 edel = -0.319545D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.328860483661 HA= 291.544610412340 XC= -23.957012124195 LO= -600.057111626561 NL= 17.600429562143 EW= 206.083849389148 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6307 164 1 7 ---- TOTAL ENERGY FOR 6307 -TH ITER= -78.528289913374 edel = -0.719160D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.308316124754 HA= 288.846414413794 XC= -23.951250214735 LO= -597.310614768106 NL= 17.494995141772 EW= 206.083849389148 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6308 164 1 8 ---- TOTAL ENERGY FOR 6308 -TH ITER= -78.545402974271 edel = -0.171131D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.247604604645 HA= 288.048729531995 XC= -23.928835488575 LO= -596.436036495702 NL= 17.439285484217 EW= 206.083849389148 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 164, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 6308) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06400 23.70 6 1 2 17 decide_correction_vector 0.05700 21.11 6 2 3 15 m_ES_Vnonlocal_W 0.04200 15.56 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04100 15.19 54 4 5 20 prepare_Hloc_phi 0.04100 15.19 6 5 6 11 betar_dot_Psi 0.03000 11.11 10 6 7 8 m_XC_cal_potential 0.02400 8.89 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.19 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00900 3.33 6 9 10 22 m_CD_softpart 0.00800 2.96 1 10 Total cputime of ( 6308 )-th iteration 0.27000 / 1370.780 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6309 164 1 9 ---- TOTAL ENERGY FOR 6309 -TH ITER= -78.578043758838 edel = -0.326408D-01 : SOLVER = SUBMAT + RMM3 KI= 30.167286039399 HA= 285.881459427598 XC= -23.896982247274 LO= -594.227977203635 NL= 17.414320835926 EW= 206.083849389148 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 938, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 6309) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04200 26.42 8 1 2 11 betar_dot_Psi 0.03100 19.50 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 16.98 36 3 4 8 m_XC_cal_potential 0.02400 15.09 2 4 5 16 evolve_WFs_in_subspace 0.01200 7.55 2 5 6 22 m_CD_softpart 0.00700 4.40 1 6 7 12 energy_eigen_values 0.00500 3.14 2 7 8 10 modified_gram_schmidt 0.00200 1.26 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 6309 )-th iteration 0.15900 / 1370.939 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6310 164 1 10 ---- TOTAL ENERGY FOR 6310 -TH ITER= -78.588523325070 edel = -0.104796D-01 : SOLVER = SUBMAT + RMM3 KI= 30.127948017241 HA= 284.777431052173 XC= -23.882668612631 LO= -593.094227415652 NL= 17.399144244652 EW= 206.083849389148 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 450, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6311 164 1 11 ---- TOTAL ENERGY FOR 6311 -TH ITER= -78.592739008766 edel = -0.421568D-02 : SOLVER = SUBMAT + RMM3 KI= 30.129894297795 HA= 284.565144814590 XC= -23.883749150086 LO= -592.890816068640 NL= 17.402937708426 EW= 206.083849389148 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3338, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6312 164 1 12 ---- TOTAL ENERGY FOR 6312 -TH ITER= -78.597608511775 edel = -0.486950D-02 : SOLVER = SUBMAT + RMM3 KI= 30.120999286283 HA= 283.399576454925 XC= -23.880032796815 LO= -591.727274759998 NL= 17.405273914681 EW= 206.083849389148 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4176, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6313 164 1 13 ---- TOTAL ENERGY FOR 6313 -TH ITER= -78.603961313633 edel = -0.635280D-02 : SOLVER = SUBMAT + RMM3 KI= 30.076135679670 HA= 282.063953030499 XC= -23.861227358085 LO= -590.355768730519 NL= 17.389096675652 EW= 206.083849389148 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4311, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6314 164 1 14 ---- TOTAL ENERGY FOR 6314 -TH ITER= -78.602736965960 edel = 0.122435D-02 : SOLVER = SUBMAT + RMM3 KI= 30.045196664391 HA= 281.229170998420 XC= -23.847866704863 LO= -589.489202913050 NL= 17.376115599994 EW= 206.083849389148 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3168, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6315 164 1 15 ---- TOTAL ENERGY FOR 6315 -TH ITER= -78.604939730871 edel = -0.220276D-02 : SOLVER = SUBMAT + RMM3 KI= 30.052902338265 HA= 281.806098180256 XC= -23.852365001358 LO= -590.069352186894 NL= 17.373927549710 EW= 206.083849389148 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2425, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6316 164 1 16 ---- TOTAL ENERGY FOR 6316 -TH ITER= -78.604804018985 edel = 0.135712D-03 : SOLVER = SUBMAT + RMM3 KI= 30.050283128676 HA= 282.018636003703 XC= -23.851543427775 LO= -590.276671682377 NL= 17.370642569639 EW= 206.083849389148 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 140, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6317 164 1 17 ---- TOTAL ENERGY FOR 6317 -TH ITER= -78.604984555536 edel = -0.180537D-03 : SOLVER = SUBMAT + RMM3 KI= 30.049130816129 HA= 282.038263141226 XC= -23.851566855250 LO= -590.296379758889 NL= 17.371718712100 EW= 206.083849389148 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6318 164 1 18 ---- TOTAL ENERGY FOR 6318 -TH ITER= -78.605119101797 edel = -0.134546D-03 : SOLVER = SUBMAT + RMM3 KI= 30.041988700080 HA= 281.886746214525 XC= -23.848768318451 LO= -590.138314488333 NL= 17.369379401234 EW= 206.083849389148 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6319 164 1 19 ---- TOTAL ENERGY FOR 6319 -TH ITER= -78.605146203842 edel = -0.271020D-04 : SOLVER = SUBMAT + RMM3 KI= 30.041018260284 HA= 281.856856316649 XC= -23.848294128335 LO= -590.108048303770 NL= 17.369472262180 EW= 206.083849389148 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6320 164 1 20 ---- TOTAL ENERGY FOR 6320 -TH ITER= -78.605174617279 edel = -0.284134D-04 : SOLVER = SUBMAT + RMM3 KI= 30.038464765868 HA= 281.742862836804 XC= -23.847187719275 LO= -589.991649437512 NL= 17.368485547687 EW= 206.083849389148 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6321 164 1 21 ---- TOTAL ENERGY FOR 6321 -TH ITER= -78.605177125858 edel = -0.250858D-05 : SOLVER = SUBMAT + RMM3 KI= 30.038793307195 HA= 281.717559980271 XC= -23.847333245404 LO= -589.966978756643 NL= 17.368932199575 EW= 206.083849389148 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6322 164 1 22 ---- TOTAL ENERGY FOR 6322 -TH ITER= -78.605177630381 edel = -0.504523D-06 : SOLVER = SUBMAT + RMM3 KI= 30.038831122062 HA= 281.711465309761 XC= -23.847321930081 LO= -589.961034059811 NL= 17.369032538540 EW= 206.083849389148 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6323 164 1 23 ---- TOTAL ENERGY FOR 6323 -TH ITER= -78.605178264062 edel = -0.633682D-06 : SOLVER = SUBMAT + RMM3 KI= 30.038879038816 HA= 281.712767340182 XC= -23.847347676505 LO= -589.962450679778 NL= 17.369124324075 EW= 206.083849389148 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6324 164 1 24 ---- TOTAL ENERGY FOR 6324 -TH ITER= -78.605179029555 edel = -0.765493D-06 : SOLVER = SUBMAT + RMM3 KI= 30.039093972846 HA= 281.723009520632 XC= -23.847432879486 LO= -589.972988669273 NL= 17.369289636578 EW= 206.083849389148 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6325 164 1 25 ---- TOTAL ENERGY FOR 6325 -TH ITER= -78.605179353985 edel = -0.324430D-06 : SOLVER = SUBMAT + RMM3 KI= 30.039167903422 HA= 281.733437110301 XC= -23.847461774154 LO= -589.983445914675 NL= 17.369273931972 EW= 206.083849389148 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 6325) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 23.56 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03600 20.69 36 2 3 11 betar_dot_Psi 0.03500 20.11 10 3 4 8 m_XC_cal_potential 0.02500 14.37 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.05 2 5 6 22 m_CD_softpart 0.01000 5.75 1 6 7 12 energy_eigen_values 0.00600 3.45 2 7 8 10 modified_gram_schmidt 0.00200 1.15 2 8 9 25 m_CD_mix_pulay 0.00200 1.15 1 9 10 23 m_CD_hardpart 0.00100 0.57 1 10 Total cputime of ( 6325 )-th iteration 0.17400 / 1373.516 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6326 164 1 26 ---- TOTAL ENERGY FOR 6326 -TH ITER= -78.605179337093 edel = 0.168925D-07 : SOLVER = SUBMAT + RMM3 KI= 30.039132539738 HA= 281.736879511616 XC= -23.847446116660 LO= -589.986784008179 NL= 17.369189347244 EW= 206.083849389148 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 6326) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.62 8 1 2 11 betar_dot_Psi 0.03200 20.00 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 17.50 36 3 4 8 m_XC_cal_potential 0.02300 14.37 2 4 5 16 evolve_WFs_in_subspace 0.01200 7.50 2 5 6 22 m_CD_softpart 0.00700 4.38 1 6 7 12 energy_eigen_values 0.00600 3.75 2 7 8 10 modified_gram_schmidt 0.00200 1.25 2 8 9 25 m_CD_mix_pulay 0.00100 0.62 1 9 Total cputime of ( 6326 )-th iteration 0.16000 / 1373.677 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6327 164 1 27 ---- TOTAL ENERGY FOR 6327 -TH ITER= -78.605179487688 edel = -0.150595D-06 : SOLVER = SUBMAT + RMM3 KI= 30.038942027129 HA= 281.729211614742 XC= -23.847373325435 LO= -589.978918268176 NL= 17.369109074904 EW= 206.083849389148 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6328 164 1 28 ---- TOTAL ENERGY FOR 6328 -TH ITER= -78.605179517496 edel = -0.298081D-07 : SOLVER = SUBMAT + RMM3 KI= 30.038946077611 HA= 281.730131678907 XC= -23.847375565777 LO= -589.979838582109 NL= 17.369107484725 EW= 206.083849389148 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6329 164 1 29 ---- TOTAL ENERGY FOR 6329 -TH ITER= -78.605179547646 edel = -0.301501D-07 : SOLVER = SUBMAT + RMM3 KI= 30.039014759576 HA= 281.732914825570 XC= -23.847402343296 LO= -589.982709772123 NL= 17.369153593479 EW= 206.083849389148 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6330 164 1 30 ---- TOTAL ENERGY FOR 6330 -TH ITER= -78.605179568173 edel = -0.205277D-07 : SOLVER = SUBMAT + RMM3 KI= 30.038974151195 HA= 281.730410609582 XC= -23.847386378689 LO= -589.980169762416 NL= 17.369142423007 EW= 206.083849389148 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6331 164 1 31 ---- TOTAL ENERGY FOR 6331 -TH ITER= -78.605179577551 edel = -0.937801D-08 : SOLVER = SUBMAT + RMM3 KI= 30.038960415243 HA= 281.729849742111 XC= -23.847380818190 LO= -589.979597494493 NL= 17.369139188628 EW= 206.083849389148 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6332 164 1 32 ---- TOTAL ENERGY FOR 6332 -TH ITER= -78.605179580575 edel = -0.302394D-08 : SOLVER = SUBMAT + RMM3 KI= 30.038969936468 HA= 281.730243276507 XC= -23.847384668587 LO= -589.980000991569 NL= 17.369143477457 EW= 206.083849389148 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6333 164 1 33 ---- TOTAL ENERGY FOR 6333 -TH ITER= -78.605179582197 edel = -0.162177D-08 : SOLVER = SUBMAT + RMM3 KI= 30.038962715287 HA= 281.729887499141 XC= -23.847381600972 LO= -589.979638920300 NL= 17.369141335498 EW= 206.083849389148 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1622D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 6333 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.294256 5.412255 12.022992 -0.000017 0.000000 0.001026 0.001026 !forc 2 11 9.858753 1.804085 33.658120 0.000017 0.000000 -0.001026 0.001026 !forc 3 2 8.412219 5.412255 10.614122 -0.000024 0.000000 0.000961 0.000961 !forc 4 12 5.740790 1.804085 35.066989 0.000024 0.000000 -0.000961 0.000961 !forc 5 4 10.466110 1.804085 9.117734 0.000047 0.000000 0.000752 0.000753 !forc 6 14 3.686898 5.412255 36.563378 -0.000047 0.000000 -0.000752 0.000753 !forc 7 13 10.346534 5.412255 36.387371 -0.000028 0.000000 -0.000710 0.000710 !forc 8 3 3.806475 1.804085 9.293741 0.000028 0.000000 0.000710 0.000710 !forc 9 5 0.061672 1.804085 6.843291 0.000006 0.000000 0.000621 0.000622 !forc 10 15 -0.142747 5.412255 38.862206 -0.000006 0.000000 -0.000621 0.000622 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 40551 newldg = 13471 Ewald sum = 0.205873214543D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 6333) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 19.42 8 1 2 11 betar_dot_Psi 0.03800 18.45 12 2 3 8 m_XC_cal_potential 0.03600 17.48 3 3 4 13 m_ES_WF_in_Rspace(1) 0.03200 15.53 42 4 5 26 m_Force_term_drv_of_flmt 0.01600 7.77 1 5 6 16 evolve_WFs_in_subspace 0.01300 6.31 2 6 7 12 energy_eigen_values 0.01000 4.85 4 7 8 22 m_CD_softpart 0.00700 3.40 1 8 9 10 modified_gram_schmidt 0.00400 1.94 4 9 10 25 m_CD_mix_pulay 0.00100 0.49 1 10 Total cputime of ( 6333 )-th iteration 0.20600 / 1374.845 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6334 164 2 1 ---- TOTAL ENERGY FOR 6334 -TH ITER= -78.605206515522 edel = -0.269333D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.035402086398 HA= 281.521954249352 XC= -23.845913618927 LO= -589.557841159109 NL= 17.367977384201 EW= 205.873214542562 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 6334) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05700 21.92 6 1 2 17 decide_correction_vector 0.05500 21.15 6 2 3 15 m_ES_Vnonlocal_W 0.04200 16.15 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04000 15.38 54 4 5 20 prepare_Hloc_phi 0.04000 15.38 6 5 6 11 betar_dot_Psi 0.03200 12.31 10 6 7 8 m_XC_cal_potential 0.02400 9.23 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.00 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00800 3.08 6 9 10 22 m_CD_softpart 0.00800 3.08 1 10 Total cputime of ( 6334 )-th iteration 0.26000 / 1375.105 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6335 164 2 2 ---- TOTAL ENERGY FOR 6335 -TH ITER= -78.605206596450 edel = -0.809276D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.035289373234 HA= 281.512438146426 XC= -23.845876225365 LO= -589.548380789155 NL= 17.368108355848 EW= 205.873214542562 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6336 164 2 3 ---- TOTAL ENERGY FOR 6336 -TH ITER= -78.605206693559 edel = -0.971096D-07 : SOLVER = SUBMAT + RMM3 KI= 30.035349534352 HA= 281.514580864741 XC= -23.845902000530 LO= -589.550607859990 NL= 17.368158225306 EW= 205.873214542562 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 6336) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04200 26.42 8 1 2 11 betar_dot_Psi 0.03100 19.50 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02600 16.35 36 3 4 8 m_XC_cal_potential 0.02300 14.47 2 4 5 16 evolve_WFs_in_subspace 0.01200 7.55 2 5 6 22 m_CD_softpart 0.00700 4.40 1 6 7 12 energy_eigen_values 0.00500 3.14 2 7 8 10 modified_gram_schmidt 0.00200 1.26 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 6336 )-th iteration 0.15900 / 1375.524 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6337 164 2 4 ---- TOTAL ENERGY FOR 6337 -TH ITER= -78.605206765307 edel = -0.717480D-07 : SOLVER = SUBMAT + RMM3 KI= 30.035401341541 HA= 281.517232036531 XC= -23.845920320600 LO= -589.553316650126 NL= 17.368182284784 EW= 205.873214542562 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6338 164 2 5 ---- TOTAL ENERGY FOR 6338 -TH ITER= -78.605206815592 edel = -0.502842D-07 : SOLVER = SUBMAT + RMM3 KI= 30.035485688744 HA= 281.522286495072 XC= -23.845951809062 LO= -589.558483864862 NL= 17.368242131954 EW= 205.873214542562 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6339 164 2 6 ---- TOTAL ENERGY FOR 6339 -TH ITER= -78.605206817862 edel = -0.227053D-08 : SOLVER = SUBMAT + RMM3 KI= 30.035482428143 HA= 281.522271285483 XC= -23.845949486598 LO= -589.558467614173 NL= 17.368242026720 EW= 205.873214542562 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6340 164 2 7 ---- TOTAL ENERGY FOR 6340 -TH ITER= -78.605206818105 edel = -0.242494D-09 : SOLVER = SUBMAT + RMM3 KI= 30.035485529320 HA= 281.522389621826 XC= -23.845950204843 LO= -589.558594846423 NL= 17.368248539453 EW= 205.873214542562 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.2425D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.962616919553D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 6340 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.294197 5.412255 12.026582 -0.000037 0.000000 0.000962 0.000963 !forc 2 11 9.858812 1.804085 33.654529 0.000037 0.000000 -0.000962 0.000963 !forc 3 2 8.412136 5.412255 10.617486 0.000008 0.000000 0.000903 0.000903 !forc 4 12 5.740872 1.804085 35.063625 -0.000008 0.000000 -0.000903 0.000903 !forc 5 4 10.466277 1.804085 9.120364 -0.000005 0.000000 0.000735 0.000735 !forc 6 14 3.686732 5.412255 36.560747 0.000005 0.000000 -0.000735 0.000735 !forc 7 13 10.346434 5.412255 36.384886 -0.000051 0.000000 -0.000726 0.000728 !forc 8 3 3.806575 1.804085 9.296226 0.000051 0.000000 0.000726 0.000728 !forc 9 5 0.061694 1.804085 6.845466 0.000010 0.000000 0.000563 0.000563 !forc 10 15 -0.142769 5.412255 38.860030 -0.000010 0.000000 -0.000563 0.000563 STRESS TENSOR KI 0.0042402767 0.0000000000 0.0000094833 0.0000000000 0.0042463160 0.0000000000 0.0000094833 0.0000000000 0.0043087249 STRESS TENSOR G1 -0.0004207140 -0.0000000000 -0.0000044860 -0.0000000000 -0.0004190006 0.0000000000 -0.0000044860 0.0000000000 -0.0004309156 STRESS TENSOR G2 0.0002981138 0.0000000000 0.0000029750 0.0000000000 0.0002980077 -0.0000000000 0.0000029750 -0.0000000000 0.0003042826 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014334981 -0.0000000000 0.0000000000 -0.0000000000 -0.0014334981 0.0000000000 0.0000000000 0.0000000000 -0.0014334981 STRESS TENSOR XC -0.0015560982 -0.0000000000 -0.0000015110 -0.0000000000 -0.0015544910 0.0000000000 -0.0000015110 0.0000000000 -0.0015601311 STRESS TENSOR LO -0.1211661506 -0.0000000000 0.0011049655 -0.0000000000 -0.1230691165 0.0000000000 0.0011049655 0.0000000000 0.1167505356 STRESS TENSOR HA 0.0584591900 0.0000000000 -0.0003713348 0.0000000000 0.0592552387 -0.0000000000 -0.0003713348 -0.0000000000 -0.0577490557 STRESS TENSOR NL 0.0051892066 0.0000000000 -0.0000520539 0.0000000000 0.0051917704 0.0000000000 -0.0000520539 0.0000000000 0.0051576272 STRESS TENSOR EW 0.0548355298 0.0000000000 -0.0006891903 0.0000000000 0.0559250158 -0.0000000000 -0.0006891903 -0.0000000000 -0.0669088630 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000019541 -0.0000000000 0.0000003588 -0.0000000000 -0.0000052665 0.0000000000 0.0000003588 0.0000000000 -0.0000011622 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000019541 -0.0000000000 0.0000003588 -0.0000000000 -0.0000052665 0.0000000000 0.0000003588 0.0000000000 -0.0000011622 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.29419728 5.41225461 12.02658223 0.3031838 0.7500000 0.2632938 !ion 2 8.41213650 5.41225461 10.61748642 0.5923104 0.7500000 0.2326182 !ion 3 3.80657455 1.80408487 9.29622565 0.2685860 0.2500000 0.2035373 !ion 4 10.46627662 1.80408487 9.12036439 0.7364356 0.2500000 0.1999392 !ion 5 0.06169367 1.80408487 6.84546618 0.0051873 0.2500000 0.1497761 !ion 6 6.98451263 1.80408487 6.17113616 0.4914598 0.2500000 0.1352818 !ion 7 0.00145966 5.41225461 4.20315111 0.0006263 0.7500000 0.0919619 !ion 8 7.12910492 5.41225461 3.60227528 0.5012979 0.7500000 0.0790824 !ion 9 3.36943308 5.41225461 1.28772609 0.2368770 0.7500000 0.0283008 !ion 10 10.87545436 5.41225461 1.27640824 0.7642046 0.7500000 0.0283345 !ion 11 9.85881158 1.80408487 33.65452940 0.6968162 0.2500000 0.7367062 !ion 12 5.74087236 1.80408487 35.06362521 0.4076896 0.2500000 0.7673818 !ion 13 10.34643431 5.41225461 36.38488598 0.7314140 0.7500000 0.7964627 !ion 14 3.68673225 5.41225461 36.56074724 0.2635644 0.7500000 0.8000608 !ion 15 -0.14276852 5.41225461 38.86003036 -0.0051873 0.7500000 0.8502239 !ion 16 7.16849623 5.41225461 39.50997547 0.5085402 0.7500000 0.8647182 !ion 17 -0.08253451 1.80408487 41.50234543 -0.0006263 0.2500000 0.9080381 !ion 18 7.02390394 1.80408487 42.07883635 0.4987021 0.2500000 0.9209176 !ion 19 10.78357578 1.80408487 44.39338554 0.7631230 0.2500000 0.9716992 !ion 20 3.27755450 1.80408487 44.40470339 0.2357954 0.2500000 0.9716655 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05448582 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.006764 0.017658 0.024721 0.071812 0.083216 0.099705 ik = 2 0.030617 0.043581 0.050150 0.099122 0.100365 0.130455 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.04000 8 2 3 11 betar_dot_Psi 0.03200 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02700 36 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01400 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00500 2 8 9 10 modified_gram_schmidt 0.00200 2 9 10 23 m_CD_hardpart 0.00100 1 10 11 28 m_Force_term_Elocal_and_Epc 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303184 0.750000 0.263294 4.2942 5.4123 12.0266 1 1 1 !** 2 0.592310 0.750000 0.232618 8.4121 5.4123 10.6175 1 1 1 !** 3 0.268586 0.250000 0.203537 3.8066 1.8041 9.2962 1 1 1 !** 4 0.736436 0.250000 0.199939 10.4663 1.8041 9.1204 1 1 1 !** 5 0.005187 0.250000 0.149776 0.0617 1.8041 6.8455 1 1 1 !** 6 0.491460 0.250000 0.135282 6.9845 1.8041 6.1711 1 1 1 !** 7 0.000626 0.750000 0.091962 0.0015 5.4123 4.2032 1 1 1 !** 8 0.501298 0.750000 0.079082 7.1291 5.4123 3.6023 1 1 1 !** 9 0.236877 0.750000 0.028301 3.3694 5.4123 1.2877 1 1 1 !** 10 0.764205 0.750000 0.028335 10.8755 5.4123 1.2764 1 1 1 !** 11 0.696816 0.250000 0.736706 9.8588 1.8041 33.6545 1 1 1 !** 12 0.407690 0.250000 0.767382 5.7409 1.8041 35.0636 1 1 1 !** 13 0.731414 0.750000 0.796463 10.3464 5.4123 36.3849 1 1 1 !** 14 0.263564 0.750000 0.800061 3.6867 5.4123 36.5607 1 1 1 !** 15 -0.005187 0.750000 0.850224 -0.1428 5.4123 38.8600 1 1 1 !** 16 0.508540 0.750000 0.864718 7.1685 5.4123 39.5100 1 1 1 !** 17 -0.000626 0.250000 0.908038 -0.0825 1.8041 41.5023 1 1 1 !** 18 0.498702 0.250000 0.920918 7.0239 1.8041 42.0788 1 1 1 !** 19 0.763123 0.250000 0.971699 10.7836 1.8041 44.3934 1 1 1 !** 20 0.235795 0.250000 0.971665 3.2776 1.8041 44.4047 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2340837182 -0.0000000000 -0.0243849088 b_vector -0.0000000000 7.2163394770 -0.0000000000 c_vector -0.0810748576 0.0000000000 45.7054965395 -- stress tensor obtained from iteration_unit_cell 164 -- 0.0000019541 -0.0000000000 0.0000003588 -0.0000000000 -0.0000052665 0.0000000000 0.0000003588 0.0000000000 -0.0000011622 -- current cps and pos -- 4.2941972794 5.4122546078 12.0265822320 0.3031838139 0.7500000000 0.2632938323 8.4121364969 5.4122546078 10.6174864193 0.5923104114 0.7500000000 0.2326181895 3.8065745498 1.8040848693 9.2962256536 0.2685860492 0.2500000000 0.2035373381 10.4662766152 1.8040848693 9.1203643912 0.7364356476 0.2500000000 0.1999392414 0.0616936660 1.8040848693 6.8454661841 0.0051873198 0.2500000000 0.1497761362 6.9845126344 1.8040848693 6.1711361629 0.4914598455 0.2500000000 0.1352817677 0.0014596551 5.4122546078 4.2031511100 0.0006263457 0.7500000000 0.0919619455 7.1291049167 5.4122546078 3.6022752815 0.5012979164 0.7500000000 0.0790823787 3.3694330788 5.4122546078 1.2877260888 0.2368770361 0.7500000000 0.0283008043 10.8754543610 5.4122546078 1.2764082383 0.7642045525 0.7500000000 0.0283345198 9.8588115811 1.8040848693 33.6545293987 0.6968161861 0.2500000000 0.7367061677 5.7408723636 1.8040848693 35.0636252114 0.4076895886 0.2500000000 0.7673818105 10.3464343107 5.4122546078 36.3848859771 0.7314139508 0.7500000000 0.7964626619 3.6867322453 5.4122546078 36.5607472395 0.2635643524 0.7500000000 0.8000607586 -0.1427685237 5.4122546078 38.8600303554 -0.0051873198 0.7500000000 0.8502238638 7.1684962261 5.4122546078 39.5099754678 0.5085401545 0.7500000000 0.8647182323 -0.0825345128 1.8040848693 41.5023454295 -0.0006263457 0.2500000000 0.9080380545 7.0239039438 1.8040848693 42.0788363492 0.4987020836 0.2500000000 0.9209176213 10.7835757817 1.8040848693 44.3933855419 0.7631229639 0.2500000000 0.9716991957 3.2775544995 1.8040848693 44.4047033924 0.2357954475 0.2500000000 0.9716654802 -- max. stress : 0.0000052665 -- -- force acting on the unit cell -- a_vector 0.0000278065 0.0000000000 0.0000051356 b_vector -0.0000000000 -0.0000380049 0.0000000000 c_vector 0.0000162408 -0.0000000000 -0.0000531461 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0002483912 -0.0000000000 0.0000409357 b_vector -0.0000000000 -0.0009540250 -0.0000000000 c_vector 0.0001251852 0.0000000000 -0.0058875752 max: 0.0058875752 -- new lattice -- a_vector 14.2343321094 -0.0000000000 -0.0243439731 b_vector -0.0000000000 7.2153854521 -0.0000000000 c_vector -0.0809496725 0.0000000000 45.6996089643 -- new cps and pos -- 4.2943055481 5.4115390890 12.0250444808 0.3031838139 0.7500000000 0.2632938323 8.4123127419 5.4115390890 10.6161411089 0.5923104114 0.7500000000 0.2326181895 3.8066667441 1.8038463630 9.2950383070 0.2685860492 0.2500000000 0.2035373381 10.4664845688 1.8038463630 9.1192173804 0.7364356476 0.2500000000 0.1999392414 0.0617137043 1.8038463630 6.8445845782 0.0051873198 0.2500000000 0.1497761362 6.9846516440 1.8038463630 6.1703597996 0.4914598455 0.2500000000 0.1352817677 0.0014713230 5.4115390890 4.2026097028 0.0006263457 0.7500000000 0.0919619455 7.1292393347 5.4115390890 3.6018301990 0.5012979164 0.7500000000 0.0790823787 3.3694954599 5.4115390890 1.2875691624 0.2368770361 0.7500000000 0.0283008043 10.8756477298 5.4115390890 1.2762726999 0.7642045525 0.7500000000 0.0283345198 9.8590768889 1.8038463630 33.6502205104 0.6968161861 0.2500000000 0.7367061677 5.7410696950 1.8038463630 35.0591238824 0.4076895886 0.2500000000 0.7673818105 10.3467156929 5.4115390890 36.3802266842 0.7314139508 0.7500000000 0.7964626619 3.6868978681 5.4115390890 36.5560476109 0.2635643524 0.7500000000 0.8000607586 -0.1426633767 5.4115390890 38.8550243862 -0.0051873198 0.7500000000 0.8502238638 7.1687307929 5.4115390890 39.5049051916 0.5085401545 0.7500000000 0.8647182323 -0.0824209954 1.8038463630 41.4969992615 -0.0006263457 0.2500000000 0.9080380545 7.0241431023 1.8038463630 42.0734347922 0.4987020836 0.2500000000 0.9209176213 10.7838869771 1.8038463630 44.3876958289 0.7631229639 0.2500000000 0.9716991957 3.2777347071 1.8038463630 44.3989922913 0.2357954475 0.2500000000 0.9716654802 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4414 0.0000 0.0002 14.2343 -0.0000 -0.0809 0.0000 0.8708 0.0000 -0.0000 7.2154 0.0000 0.0008 -0.0000 0.1375 -0.0243 -0.0000 45.6996 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.23435 a2= 7.21539 a3= 45.69968 a.u. a = 90.00000 b = 90.19948 g = 90.00000 deg. axis angle 19.17836 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4414 0.0000 0.0002 14.2343 -0.0000 -0.0809 0.0000 0.8708 0.0000 -0.0000 7.2154 0.0000 0.0008 -0.0000 0.1375 -0.0243 -0.0000 45.6996 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.294305548 5.411539089 12.025044481 0.000000000 2 8.412312742 5.411539089 10.616141109 0.000000000 3 3.806666744 1.803846363 9.295038307 0.000000000 4 10.466484569 1.803846363 9.119217380 0.000000000 5 0.061713704 1.803846363 6.844584578 0.000000000 6 6.984651644 1.803846363 6.170359800 0.000000000 7 0.001471323 5.411539089 4.202609703 0.000000000 8 7.129239335 5.411539089 3.601830199 0.000000000 9 3.369495460 5.411539089 1.287569162 0.000000000 10 10.875647730 5.411539089 1.276272700 0.000000000 11 9.859076889 1.803846363 33.650220510 0.000000000 12 5.741069695 1.803846363 35.059123882 0.000000000 13 10.346715693 5.411539089 36.380226684 0.000000000 14 3.686897868 5.411539089 36.556047611 0.000000000 15 -0.142663377 5.411539089 38.855024386 0.000000000 16 7.168730793 5.411539089 39.504905192 0.000000000 17 -0.082420995 1.803846363 41.496999262 0.000000000 18 7.024143102 1.803846363 42.073434792 0.000000000 19 10.783886977 1.803846363 44.387695829 0.000000000 20 3.277734707 1.803846363 44.398992291 0.000000000 === Symmetrized internal coordinates === 1 0.303183814 0.750000000 0.263293832 2 0.592310411 0.750000000 0.232618189 3 0.268586049 0.250000000 0.203537338 4 0.736435648 0.250000000 0.199939241 5 0.005187320 0.250000000 0.149776136 6 0.491459845 0.250000000 0.135281768 7 0.000626346 0.750000000 0.091961946 8 0.501297916 0.750000000 0.079082379 9 0.236877036 0.750000000 0.028300804 10 0.764204553 0.750000000 0.028334520 11 0.696816186 0.250000000 0.736706168 12 0.407689589 0.250000000 0.767381811 13 0.731413951 0.750000000 0.796462662 14 0.263564352 0.750000000 0.800060759 15 -0.005187320 0.750000000 0.850223864 16 0.508540155 0.750000000 0.864718232 17 -0.000626346 0.250000000 0.908038054 18 0.498702084 0.250000000 0.920917621 19 0.763122964 0.250000000 0.971699196 20 0.235795447 0.250000000 0.971665480 === Lattice parameters === a ,b ,c = 14.23435293 7.21538545 45.69968066 Bohr alpha,beta,gamma = 90.00000000 90.19947919 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 3.6077 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 3.6077 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 -0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 59 KNXP,KNYP,KNZP = 19 10 59 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 59 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5089 40543 40543 !pwBS kgp_reduced = 40543 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40543 !kgp = 40543 !kgp_reduced = 40543 !|| ista_kngp, iend_kngp = 1, 2028, mp_kngp = 2028, kngp = 40543 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 789 n_rGpv = 19 10 59 mmdim = 38 20 118 !pwBS: g_list size = 38 20 118 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 131155200 141769664 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 141811072 141767552 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3266 0.0685 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1089 0.0685 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5105 5105 6333 !# JJT(=sum(iba)) = 10155 MEAN GRV = 3.99929352 !# pwbs kg_gamma = 0 ! iba( 1) = 5050, nbase( 5050, 1) = 6333 ! iba( 2) = 5105, nbase( 5105, 2) = 5729 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2028, mp_kgpm = 2028, kgpm = 40543 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5050 <> !|| ik = 2 iba( 2) = 5105 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002034239013 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2034239013D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40543 newldg = 13467 Ewald sum = 0.205862986688D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.86200 1 1 2 8 m_XC_cal_potential 0.08700 4 2 3 15 m_ES_Vnonlocal_W 0.04000 8 3 4 11 betar_dot_Psi 0.03800 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03200 42 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 16 evolve_WFs_in_subspace 0.01400 2 8 9 4 m_PP_local_part 0.01400 1 9 10 12 energy_eigen_values 0.01100 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00500 4 12 13 23 m_CD_hardpart 0.00100 1 13 14 28 m_Force_term_Elocal_and_Epc 0.00100 1 14 15 30 m_CD_wd_chgq 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 6341 165 1 1 ---- TOTAL ENERGY FOR 6341 -TH ITER= -48.339788140819 edel = 0.302654D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.373832690267 HA= 213.106340996808 XC= -21.874131956444 LO= -514.353020848252 NL= 17.544204288379 EW= 205.862986688423 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 894, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 6341) >> no id subroutine name time(sec) r(%) count no(2) 1 17 decide_correction_vector 0.05600 21.62 6 1 2 21 evolve_WFs_in_subspace 0.05600 21.62 6 2 3 15 m_ES_Vnonlocal_W 0.04200 16.22 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04000 15.44 54 4 5 20 prepare_Hloc_phi 0.04000 15.44 6 5 6 11 betar_dot_Psi 0.03100 11.97 10 6 7 8 m_XC_cal_potential 0.02400 9.27 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.41 2 8 9 22 m_CD_softpart 0.00800 3.09 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.70 6 10 Total cputime of ( 6341 )-th iteration 0.25900 / 1377.505 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6342 165 1 2 ---- TOTAL ENERGY FOR 6342 -TH ITER= -76.097688955125 edel = -0.277579D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.685195914907 HA= 301.024945327330 XC= -24.284257539689 LO= -612.280841569252 NL= 20.894282223156 EW= 205.862986688423 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 106, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6343 165 1 3 ---- TOTAL ENERGY FOR 6343 -TH ITER= -77.797206154479 edel = -0.169952D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.675519778845 HA= 297.881079964885 XC= -24.388094749803 LO= -608.499095911096 NL= 19.670398074268 EW= 205.862986688423 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6344 165 1 4 ---- TOTAL ENERGY FOR 6344 -TH ITER= -78.204186327629 edel = -0.406980D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.210098264682 HA= 295.348252841410 XC= -24.273276929057 LO= -605.254404911570 NL= 18.902157718484 EW= 205.862986688423 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6345 165 1 5 ---- TOTAL ENERGY FOR 6345 -TH ITER= -78.424684429305 edel = -0.220498D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.329350704369 HA= 292.028488465130 XC= -23.958685578618 LO= -600.324970107520 NL= 17.638145398910 EW= 205.862986688423 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6346 165 1 6 ---- TOTAL ENERGY FOR 6346 -TH ITER= -78.456254668212 edel = -0.315702D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.329069999992 HA= 291.330992119223 XC= -23.956984523607 LO= -599.622654675436 NL= 17.600335723194 EW= 205.862986688423 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6347 165 1 7 ---- TOTAL ENERGY FOR 6347 -TH ITER= -78.528579348945 edel = -0.723247D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.308191119819 HA= 288.616093618721 XC= -23.951114350231 LO= -596.859807682850 NL= 17.495071257173 EW= 205.862986688423 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6348 165 1 8 ---- TOTAL ENERGY FOR 6348 -TH ITER= -78.545850118389 edel = -0.172708D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.244801855978 HA= 287.809811035601 XC= -23.927755869026 LO= -595.973045139529 NL= 17.437351310163 EW= 205.862986688423 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 193, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6349 165 1 9 ---- TOTAL ENERGY FOR 6349 -TH ITER= -78.578473730692 edel = -0.326236D-01 : SOLVER = SUBMAT + RMM3 KI= 30.165129515392 HA= 285.628544831933 XC= -23.896194425437 LO= -593.751608305085 NL= 17.412667964082 EW= 205.862986688423 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 945, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 6349) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.00 8 1 2 11 betar_dot_Psi 0.03300 20.62 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 17.50 36 3 4 8 m_XC_cal_potential 0.02400 15.00 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.12 2 5 6 22 m_CD_softpart 0.00700 4.38 1 6 7 12 energy_eigen_values 0.00400 2.50 2 7 8 10 modified_gram_schmidt 0.00200 1.25 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 6349 )-th iteration 0.16000 / 1379.483 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6350 165 1 10 ---- TOTAL ENERGY FOR 6350 -TH ITER= -78.588734254899 edel = -0.102605D-01 : SOLVER = SUBMAT + RMM3 KI= 30.126437961174 HA= 284.539425882779 XC= -23.882124853394 LO= -592.633695901400 NL= 17.398235967519 EW= 205.862986688423 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 441, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6351 165 1 11 ---- TOTAL ENERGY FOR 6351 -TH ITER= -78.592801122117 edel = -0.406687D-02 : SOLVER = SUBMAT + RMM3 KI= 30.129240127834 HA= 284.347914765582 XC= -23.883473105521 LO= -592.452054346524 NL= 17.402584748090 EW= 205.862986688423 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3283, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6352 165 1 12 ---- TOTAL ENERGY FOR 6352 -TH ITER= -78.597433830283 edel = -0.463271D-02 : SOLVER = SUBMAT + RMM3 KI= 30.121780197793 HA= 283.226008730503 XC= -23.880228984540 LO= -591.333894494842 NL= 17.405914032381 EW= 205.862986688423 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4143, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6353 165 1 13 ---- TOTAL ENERGY FOR 6353 -TH ITER= -78.603985939463 edel = -0.655211D-02 : SOLVER = SUBMAT + RMM3 KI= 30.075492034869 HA= 281.879140145514 XC= -23.860941276726 LO= -589.949527309447 NL= 17.388863777904 EW= 205.862986688423 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4335, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6354 165 1 14 ---- TOTAL ENERGY FOR 6354 -TH ITER= -78.602756537299 edel = 0.122940D-02 : SOLVER = SUBMAT + RMM3 KI= 30.044052089759 HA= 281.023926505166 XC= -23.847512845839 LO= -589.061700757064 NL= 17.375491782256 EW= 205.862986688423 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3206, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6355 165 1 15 ---- TOTAL ENERGY FOR 6355 -TH ITER= -78.604968950521 edel = -0.221241D-02 : SOLVER = SUBMAT + RMM3 KI= 30.052117951633 HA= 281.582633387570 XC= -23.852038712310 LO= -589.624464947455 NL= 17.373796681619 EW= 205.862986688423 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2510, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6356 165 1 16 ---- TOTAL ENERGY FOR 6356 -TH ITER= -78.604862105915 edel = 0.106845D-03 : SOLVER = SUBMAT + RMM3 KI= 30.049305378106 HA= 281.778486143055 XC= -23.851120309385 LO= -589.814790639808 NL= 17.370270633693 EW= 205.862986688423 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 89, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6357 165 1 17 ---- TOTAL ENERGY FOR 6357 -TH ITER= -78.605015246143 edel = -0.153140D-03 : SOLVER = SUBMAT + RMM3 KI= 30.048863130656 HA= 281.823750903461 XC= -23.851451371719 LO= -589.860920524099 NL= 17.371755927137 EW= 205.862986688423 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6358 165 1 18 ---- TOTAL ENERGY FOR 6358 -TH ITER= -78.605149502616 edel = -0.134256D-03 : SOLVER = SUBMAT + RMM3 KI= 30.041644720369 HA= 281.673036269455 XC= -23.848619541291 LO= -589.703437105940 NL= 17.369239466370 EW= 205.862986688423 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6359 165 1 19 ---- TOTAL ENERGY FOR 6359 -TH ITER= -78.605176614864 edel = -0.271122D-04 : SOLVER = SUBMAT + RMM3 KI= 30.040624728713 HA= 281.643203414412 XC= -23.848126246557 LO= -589.673160298753 NL= 17.369295098898 EW= 205.862986688423 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6360 165 1 20 ---- TOTAL ENERGY FOR 6360 -TH ITER= -78.605205687525 edel = -0.290727D-04 : SOLVER = SUBMAT + RMM3 KI= 30.038099368468 HA= 281.531388147992 XC= -23.847020327981 LO= -589.558932383504 NL= 17.368272819077 EW= 205.862986688423 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6361 165 1 21 ---- TOTAL ENERGY FOR 6361 -TH ITER= -78.605208327826 edel = -0.264030D-05 : SOLVER = SUBMAT + RMM3 KI= 30.038336002680 HA= 281.503321399286 XC= -23.847132322589 LO= -589.531387265413 NL= 17.368667169788 EW= 205.862986688423 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6362 165 1 22 ---- TOTAL ENERGY FOR 6362 -TH ITER= -78.605208749478 edel = -0.421653D-06 : SOLVER = SUBMAT + RMM3 KI= 30.038346850896 HA= 281.495722958367 XC= -23.847109668875 LO= -589.523903282263 NL= 17.368747703974 EW= 205.862986688423 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6363 165 1 23 ---- TOTAL ENERGY FOR 6363 -TH ITER= -78.605209327955 edel = -0.578476D-06 : SOLVER = SUBMAT + RMM3 KI= 30.038379416670 HA= 281.496810226814 XC= -23.847129615016 LO= -589.525096078527 NL= 17.368840033682 EW= 205.862986688423 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6364 165 1 24 ---- TOTAL ENERGY FOR 6364 -TH ITER= -78.605210064361 edel = -0.736407D-06 : SOLVER = SUBMAT + RMM3 KI= 30.038562768870 HA= 281.506405899058 XC= -23.847201305641 LO= -589.534943829993 NL= 17.368979714922 EW= 205.862986688423 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6365 165 1 25 ---- TOTAL ENERGY FOR 6365 -TH ITER= -78.605210431836 edel = -0.367475D-06 : SOLVER = SUBMAT + RMM3 KI= 30.038680330215 HA= 281.517714772898 XC= -23.847248233829 LO= -589.546329652652 NL= 17.368985663109 EW= 205.862986688423 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6366 165 1 26 ---- TOTAL ENERGY FOR 6366 -TH ITER= -78.605210420396 edel = 0.114408D-07 : SOLVER = SUBMAT + RMM3 KI= 30.038651715898 HA= 281.520907499161 XC= -23.847235865049 LO= -589.549428157932 NL= 17.368907699103 EW= 205.862986688423 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6367 165 1 27 ---- TOTAL ENERGY FOR 6367 -TH ITER= -78.605210552170 edel = -0.131774D-06 : SOLVER = SUBMAT + RMM3 KI= 30.038464546925 HA= 281.513965842472 XC= -23.847164308174 LO= -589.542287833613 NL= 17.368824511798 EW= 205.862986688423 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6368 165 1 28 ---- TOTAL ENERGY FOR 6368 -TH ITER= -78.605210576782 edel = -0.246125D-07 : SOLVER = SUBMAT + RMM3 KI= 30.038483089416 HA= 281.515439559235 XC= -23.847172191370 LO= -589.543773695915 NL= 17.368825973429 EW= 205.862986688423 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6369 165 1 29 ---- TOTAL ENERGY FOR 6369 -TH ITER= -78.605210581412 edel = -0.463027D-08 : SOLVER = SUBMAT + RMM3 KI= 30.038534155676 HA= 281.517630832099 XC= -23.847191961845 LO= -589.546035347293 NL= 17.368865051529 EW= 205.862986688423 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6370 165 1 30 ---- TOTAL ENERGY FOR 6370 -TH ITER= -78.605210600098 edel = -0.186860D-07 : SOLVER = SUBMAT + RMM3 KI= 30.038489230266 HA= 281.514694372278 XC= -23.847174234267 LO= -589.543059516363 NL= 17.368852859566 EW= 205.862986688423 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6371 165 1 31 ---- TOTAL ENERGY FOR 6371 -TH ITER= -78.605210608884 edel = -0.878570D-08 : SOLVER = SUBMAT + RMM3 KI= 30.038482239445 HA= 281.514483265837 XC= -23.847171425507 LO= -589.542844765045 NL= 17.368853387963 EW= 205.862986688423 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6372 165 1 32 ---- TOTAL ENERGY FOR 6372 -TH ITER= -78.605210607760 edel = 0.112389D-08 : SOLVER = SUBMAT + RMM3 KI= 30.038490309952 HA= 281.514775385607 XC= -23.847174710821 LO= -589.543146488180 NL= 17.368858207259 EW= 205.862986688423 PC= 0.000000000000 EN= 0.000000000000 edeltb = 0.1124D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.100538144796D-02 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 6372 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.294306 5.411539 12.025044 -0.000029 0.000000 0.001005 0.001005 !forc 2 11 9.859077 1.803846 33.650221 0.000029 0.000000 -0.001005 0.001005 !forc 3 2 8.412313 5.411539 10.616141 -0.000019 0.000000 0.000933 0.000933 !forc 4 12 5.741070 1.803846 35.059124 0.000019 0.000000 -0.000933 0.000933 !forc 5 4 10.466485 1.803846 9.119217 0.000026 0.000000 0.000741 0.000742 !forc 6 14 3.686898 5.411539 36.556048 -0.000026 0.000000 -0.000741 0.000742 !forc 7 13 10.346716 5.411539 36.380227 -0.000040 0.000000 -0.000716 0.000717 !forc 8 3 3.806667 1.803846 9.295038 0.000040 0.000000 0.000716 0.000717 !forc 9 5 0.061714 1.803846 6.844585 0.000012 0.000000 0.000596 0.000596 !forc 10 15 -0.142663 5.411539 38.855024 -0.000012 0.000000 -0.000596 0.000596 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 40543 newldg = 13467 Ewald sum = 0.205655986971D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 6372) >> no id subroutine name time(sec) r(%) count no(2) 1 11 betar_dot_Psi 0.04100 19.90 12 1 2 15 m_ES_Vnonlocal_W 0.04000 19.42 8 2 3 8 m_XC_cal_potential 0.03600 17.48 3 3 4 13 m_ES_WF_in_Rspace(1) 0.03000 14.56 42 4 5 26 m_Force_term_drv_of_flmt 0.01600 7.77 1 5 6 16 evolve_WFs_in_subspace 0.01300 6.31 2 6 7 12 energy_eigen_values 0.01000 4.85 4 7 8 22 m_CD_softpart 0.00700 3.40 1 8 9 10 modified_gram_schmidt 0.00300 1.46 4 9 10 25 m_CD_mix_pulay 0.00100 0.49 1 10 Total cputime of ( 6372 )-th iteration 0.20600 / 1383.229 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6373 165 2 1 ---- TOTAL ENERGY FOR 6373 -TH ITER= -78.605236628866 edel = -0.260211D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.035020022629 HA= 281.310318089430 XC= -23.845743023346 LO= -589.128538147392 NL= 17.367719459227 EW= 205.655986970586 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 6373) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.31 6 1 2 17 decide_correction_vector 0.05500 21.15 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04100 15.77 54 3 4 15 m_ES_Vnonlocal_W 0.04000 15.38 8 4 5 20 prepare_Hloc_phi 0.03900 15.00 6 5 6 11 betar_dot_Psi 0.03200 12.31 10 6 7 8 m_XC_cal_potential 0.02300 8.85 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.00 2 8 9 22 m_CD_softpart 0.00800 3.08 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.69 6 10 Total cputime of ( 6373 )-th iteration 0.26000 / 1383.489 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6374 165 2 2 ---- TOTAL ENERGY FOR 6374 -TH ITER= -78.605236704951 edel = -0.760852D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.034900485873 HA= 281.300610950750 XC= -23.845703260173 LO= -589.118877287792 NL= 17.367845435805 EW= 205.655986970586 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6375 165 2 3 ---- TOTAL ENERGY FOR 6375 -TH ITER= -78.605236798270 edel = -0.933188D-07 : SOLVER = SUBMAT + RMM3 KI= 30.034957516615 HA= 281.302658536014 XC= -23.845727643230 LO= -589.121004690079 NL= 17.367892511824 EW= 205.655986970586 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 8 Subroutines ( 6375) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.79 8 1 2 11 betar_dot_Psi 0.03000 18.87 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 18.24 36 3 4 8 m_XC_cal_potential 0.02400 15.09 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.81 2 5 6 22 m_CD_softpart 0.00700 4.40 1 6 7 12 energy_eigen_values 0.00500 3.14 2 7 8 10 modified_gram_schmidt 0.00200 1.26 2 8 Total cputime of ( 6375 )-th iteration 0.15900 / 1383.908 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6376 165 2 4 ---- TOTAL ENERGY FOR 6376 -TH ITER= -78.605236868145 edel = -0.698749D-07 : SOLVER = SUBMAT + RMM3 KI= 30.035006347529 HA= 281.305245363030 XC= -23.845744883149 LO= -589.123646104671 NL= 17.367915438529 EW= 205.655986970586 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6377 165 2 5 ---- TOTAL ENERGY FOR 6377 -TH ITER= -78.605236919235 edel = -0.510899D-07 : SOLVER = SUBMAT + RMM3 KI= 30.035088792169 HA= 281.310300301096 XC= -23.845775650944 LO= -589.128810894465 NL= 17.367973562322 EW= 205.655986970586 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6378 165 2 6 ---- TOTAL ENERGY FOR 6378 -TH ITER= -78.605236921420 edel = -0.218535D-08 : SOLVER = SUBMAT + RMM3 KI= 30.035086362747 HA= 281.310284005099 XC= -23.845773682662 LO= -589.128794248922 NL= 17.367973671732 EW= 205.655986970586 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6379 165 2 7 ---- TOTAL ENERGY FOR 6379 -TH ITER= -78.605236921700 edel = -0.279954D-09 : SOLVER = SUBMAT + RMM3 KI= 30.035088992193 HA= 281.310400221269 XC= -23.845774276484 LO= -589.128918804466 NL= 17.367979975201 EW= 205.655986970586 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.2800D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.946714239046D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 6379 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.294203 5.411539 12.028562 -0.000041 0.000000 0.000946 0.000947 !forc 2 11 9.859180 1.803846 33.646703 0.000041 0.000000 -0.000946 0.000947 !forc 3 2 8.412247 5.411539 10.619407 0.000001 0.000000 0.000883 0.000883 !forc 4 12 5.741136 1.803846 35.055858 -0.000001 0.000000 -0.000883 0.000883 !forc 5 3 3.806807 1.803846 9.297545 0.000055 0.000000 0.000720 0.000722 !forc 6 13 10.346575 5.411539 36.377720 -0.000055 0.000000 -0.000720 0.000722 !forc 7 4 10.466576 1.803846 9.121812 -0.000007 0.000000 0.000718 0.000718 !forc 8 14 3.686806 5.411539 36.553453 0.000007 0.000000 -0.000718 0.000718 !forc 9 5 0.061757 1.803846 6.846670 0.000014 0.000000 0.000554 0.000555 !forc 10 15 -0.142706 5.411539 38.852939 -0.000014 0.000000 -0.000554 0.000555 STRESS TENSOR KI 0.0042411818 -0.0000000000 0.0000094534 -0.0000000000 0.0042476541 -0.0000000000 0.0000094534 -0.0000000000 0.0043094297 STRESS TENSOR G1 -0.0004208201 0.0000000000 -0.0000044893 0.0000000000 -0.0004191113 -0.0000000000 -0.0000044893 -0.0000000000 -0.0004310030 STRESS TENSOR G2 0.0002981892 -0.0000000000 0.0000029772 -0.0000000000 0.0002980861 0.0000000000 0.0000029772 0.0000000000 0.0003043446 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014338359 0.0000000000 0.0000000000 0.0000000000 -0.0014338359 -0.0000000000 0.0000000000 -0.0000000000 -0.0014338359 STRESS TENSOR XC -0.0015564668 0.0000000000 -0.0000015121 0.0000000000 -0.0015548611 -0.0000000000 -0.0000015121 -0.0000000000 -0.0015604943 STRESS TENSOR LO -0.1211029356 0.0000000000 0.0011045601 0.0000000000 -0.1230074024 -0.0000000000 0.0011045601 -0.0000000000 0.1166861001 STRESS TENSOR HA 0.0584279608 -0.0000000000 -0.0003710033 -0.0000000000 0.0592245876 0.0000000000 -0.0003710033 0.0000000000 -0.0577177717 STRESS TENSOR NL 0.0051903423 -0.0000000000 -0.0000520998 -0.0000000000 0.0051930155 -0.0000000000 -0.0000520998 -0.0000000000 0.0051589792 STRESS TENSOR EW 0.0548017454 -0.0000000000 -0.0006890733 -0.0000000000 0.0558920145 0.0000000000 -0.0006890733 0.0000000000 -0.0668776761 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000018279 0.0000000000 0.0000003249 0.0000000000 -0.0000049919 0.0000000000 0.0000003249 0.0000000000 -0.0000014331 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000018279 0.0000000000 0.0000003249 0.0000000000 -0.0000049919 0.0000000000 0.0000003249 0.0000000000 -0.0000014331 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.29420272 5.41153909 12.02856181 0.3031770 0.7500000 0.2633708 !ion 2 8.41224681 5.41153909 10.61940683 0.5923062 0.7500000 0.2326896 !ion 3 3.80680737 1.80384636 9.29754514 0.2685962 0.2500000 0.2035922 !ion 4 10.46657594 1.80384636 9.12181231 0.7364424 0.2500000 0.1999960 !ion 5 0.06175679 1.80384636 6.84666952 0.0051906 0.2500000 0.1498218 !ion 6 6.98476911 1.80384636 6.17230411 0.4914683 0.2500000 0.1353243 !ion 7 0.00137409 5.41153909 4.20374035 0.0006197 0.7500000 0.0919867 !ion 8 7.12927281 5.41153909 3.60278718 0.5013004 0.7500000 0.0791033 !ion 9 3.36944994 5.41153909 1.28814549 0.2368739 0.7500000 0.0283134 !ion 10 10.87564139 5.41153909 1.27668345 0.7642042 0.7500000 0.0283435 !ion 11 9.85917971 1.80384636 33.64670318 0.6968230 0.2500000 0.7366292 !ion 12 5.74113563 1.80384636 35.05585816 0.4076938 0.2500000 0.7673104 !ion 13 10.34657507 5.41153909 36.37771985 0.7314038 0.7500000 0.7964078 !ion 14 3.68680650 5.41153909 36.55345268 0.2635576 0.7500000 0.8000040 !ion 15 -0.14270647 5.41153909 38.85293944 -0.0051906 0.7500000 0.8501782 !ion 16 7.16861333 5.41153909 39.50296088 0.5085317 0.7500000 0.8646757 !ion 17 -0.08232376 1.80384636 41.49586862 -0.0006197 0.2500000 0.9080133 !ion 18 7.02410963 1.80384636 42.07247781 0.4986996 0.2500000 0.9208967 !ion 19 10.78393249 1.80384636 44.38711950 0.7631261 0.2500000 0.9716866 !ion 20 3.27774105 1.80384636 44.39858154 0.2357958 0.2500000 0.9716565 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05418871 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.006825 0.017705 0.024762 0.071865 0.083260 0.099750 ik = 2 0.030669 0.043621 0.050196 0.099197 0.100449 0.130531 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.04000 8 2 3 11 betar_dot_Psi 0.03300 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02500 36 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01300 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00400 2 8 9 10 modified_gram_schmidt 0.00200 2 9 10 23 m_CD_hardpart 0.00100 1 10 11 30 m_CD_wd_chgq 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303177 0.750000 0.263371 4.2942 5.4115 12.0286 1 1 1 !** 2 0.592306 0.750000 0.232690 8.4122 5.4115 10.6194 1 1 1 !** 3 0.268596 0.250000 0.203592 3.8068 1.8038 9.2975 1 1 1 !** 4 0.736442 0.250000 0.199996 10.4666 1.8038 9.1218 1 1 1 !** 5 0.005191 0.250000 0.149822 0.0618 1.8038 6.8467 1 1 1 !** 6 0.491468 0.250000 0.135324 6.9848 1.8038 6.1723 1 1 1 !** 7 0.000620 0.750000 0.091987 0.0014 5.4115 4.2037 1 1 1 !** 8 0.501300 0.750000 0.079103 7.1293 5.4115 3.6028 1 1 1 !** 9 0.236874 0.750000 0.028313 3.3694 5.4115 1.2881 1 1 1 !** 10 0.764204 0.750000 0.028344 10.8756 5.4115 1.2767 1 1 1 !** 11 0.696823 0.250000 0.736629 9.8592 1.8038 33.6467 1 1 1 !** 12 0.407694 0.250000 0.767310 5.7411 1.8038 35.0559 1 1 1 !** 13 0.731404 0.750000 0.796408 10.3466 5.4115 36.3777 1 1 1 !** 14 0.263558 0.750000 0.800004 3.6868 5.4115 36.5535 1 1 1 !** 15 -0.005191 0.750000 0.850178 -0.1427 5.4115 38.8529 1 1 1 !** 16 0.508532 0.750000 0.864676 7.1686 5.4115 39.5030 1 1 1 !** 17 -0.000620 0.250000 0.908013 -0.0823 1.8038 41.4959 1 1 1 !** 18 0.498700 0.250000 0.920897 7.0241 1.8038 42.0725 1 1 1 !** 19 0.763126 0.250000 0.971687 10.7839 1.8038 44.3871 1 1 1 !** 20 0.235796 0.250000 0.971656 3.2777 1.8038 44.3986 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2343321094 -0.0000000000 -0.0243439731 b_vector -0.0000000000 7.2153854521 -0.0000000000 c_vector -0.0809496725 0.0000000000 45.6996089643 -- stress tensor obtained from iteration_unit_cell 165 -- 0.0000018279 0.0000000000 0.0000003249 0.0000000000 -0.0000049919 0.0000000000 0.0000003249 0.0000000000 -0.0000014331 -- current cps and pos -- 4.2942027250 5.4115390890 12.0285618133 0.3031770280 0.7500000000 0.2633707951 8.4122468080 5.4115390890 10.6194068331 0.5923061858 0.7500000000 0.2326896479 3.8068073692 1.8038463630 9.2975451414 0.2685962405 0.2500000000 0.2035921981 10.4665759414 1.8038463630 9.1218123082 0.7364423897 0.2500000000 0.1999960273 0.0617567934 1.8038463630 6.8466695249 0.0051906064 0.2500000000 0.1498217608 6.9847691112 1.8038463630 6.1723041086 0.4914683398 0.2500000000 0.1353243177 0.0013740856 5.4115390890 4.2037403490 0.0006196552 0.7500000000 0.0919866828 7.1292728072 5.4115390890 3.6027871836 0.5013003870 0.7500000000 0.0791033208 3.3694499439 5.4115390890 1.2881454873 0.2368739102 0.7500000000 0.0283134138 10.8756413872 5.4115390890 1.2766834485 0.7642041580 0.7500000000 0.0283435076 9.8591797120 1.8038463630 33.6467031780 0.6968229720 0.2500000000 0.7366292049 5.7411356290 1.8038463630 35.0558581581 0.4076938142 0.2500000000 0.7673103521 10.3465750677 5.4115390890 36.3777198498 0.7314037595 0.7500000000 0.7964078019 3.6868064955 5.4115390890 36.5534526830 0.2635576103 0.7500000000 0.8000039727 -0.1427064658 5.4115390890 38.8529394395 -0.0051906064 0.7500000000 0.8501782392 7.1686133257 5.4115390890 39.5029608826 0.5085316602 0.7500000000 0.8646756823 -0.0823237580 1.8038463630 41.4958686154 -0.0006196552 0.2500000000 0.9080133172 7.0241096298 1.8038463630 42.0724778076 0.4986996130 0.2500000000 0.9208966792 10.7839324930 1.8038463630 44.3871195040 0.7631260898 0.2500000000 0.9716865862 3.2777410497 1.8038463630 44.3985815427 0.2357958420 0.2500000000 0.9716564924 -- max. stress : 0.0000049919 -- -- force acting on the unit cell -- a_vector 0.0000260103 0.0000000000 0.0000046599 b_vector -0.0000000000 -0.0000360182 0.0000000000 c_vector 0.0000147007 -0.0000000000 -0.0000655206 !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0002900811 -0.0000000000 0.0000475093 b_vector -0.0000000000 -0.0011330224 -0.0000000000 c_vector 0.0001450929 0.0000000000 -0.0070538491 max: 0.0070538491 -- new lattice -- a_vector 14.2346221905 -0.0000000000 -0.0242964638 b_vector -0.0000000000 7.2142524297 -0.0000000000 c_vector -0.0808045796 0.0000000000 45.6925551153 -- new cps and pos -- 4.2943288841 5.4106893223 12.0267184392 0.3031770280 0.7500000000 0.2633707951 8.4124523864 5.4106893223 10.6177936155 0.5923061858 0.7500000000 0.2326896479 3.8069148237 1.8035631074 9.2961217936 0.2685962405 0.2500000000 0.2035921981 10.4668185874 1.8035631074 9.1204365543 0.7364423897 0.2500000000 0.1999960273 0.0617800371 1.8035631074 6.8456129514 0.0051906064 0.2500000000 0.1498217608 6.9849313114 1.8035631074 6.1713729006 0.4914683398 0.2500000000 0.1353243177 0.0013876120 5.4106893223 4.2030915182 0.0006196552 0.7500000000 0.0919866828 7.1294297022 5.4106893223 3.6022530172 0.5013003870 0.7500000000 0.0791033208 3.3695227646 5.4106893223 1.2879570224 0.2368739102 0.7500000000 0.0283134138 10.8758671808 5.4106893223 1.2765198245 0.7642041580 0.7500000000 0.0283435076 9.8594887268 1.8035631074 33.6415402123 0.6968229720 0.2500000000 0.7366292049 5.7413652245 1.8035631074 35.0504650360 0.4076938142 0.2500000000 0.7673103521 10.3469027872 5.4106893223 36.3721368579 0.7314037595 0.7500000000 0.7964078019 3.6869990235 5.4106893223 36.5478220972 0.2635576103 0.7500000000 0.8000039727 -0.1425846167 5.4106893223 38.8469421639 -0.0051906064 0.7500000000 0.8501782392 7.1688862994 5.4106893223 39.4968857509 0.5085316602 0.7500000000 0.8646756823 -0.0821921915 1.8035631074 41.4894635970 -0.0006196552 0.2500000000 0.9080133172 7.0243879086 1.8035631074 42.0660056343 0.4986996130 0.2500000000 0.9208966792 10.7842948463 1.8035631074 44.3803016291 0.7631260898 0.2500000000 0.9716865862 3.2779504301 1.8035631074 44.3917388270 0.2357958420 0.2500000000 0.9716564924 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4414 0.0000 0.0002 14.2346 -0.0000 -0.0808 0.0000 0.8709 0.0000 -0.0000 7.2143 0.0000 0.0008 -0.0000 0.1375 -0.0243 -0.0000 45.6926 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.23464 a2= 7.21425 a3= 45.69263 a.u. a = 90.00000 b = 90.19912 g = 90.00000 deg. axis angle 19.18095 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4414 0.0000 0.0002 14.2346 -0.0000 -0.0808 0.0000 0.8709 0.0000 -0.0000 7.2143 0.0000 0.0008 -0.0000 0.1375 -0.0243 -0.0000 45.6926 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.294328884 5.410689322 12.026718439 0.000000000 2 8.412452386 5.410689322 10.617793616 0.000000000 3 3.806914824 1.803563107 9.296121794 0.000000000 4 10.466818587 1.803563107 9.120436554 0.000000000 5 0.061780037 1.803563107 6.845612951 0.000000000 6 6.984931311 1.803563107 6.171372901 0.000000000 7 0.001387612 5.410689322 4.203091518 0.000000000 8 7.129429702 5.410689322 3.602253017 0.000000000 9 3.369522765 5.410689322 1.287957022 0.000000000 10 10.875867181 5.410689322 1.276519825 0.000000000 11 9.859488727 1.803563107 33.641540212 0.000000000 12 5.741365224 1.803563107 35.050465036 0.000000000 13 10.346902787 5.410689322 36.372136858 0.000000000 14 3.686999023 5.410689322 36.547822097 0.000000000 15 -0.142584617 5.410689322 38.846942164 0.000000000 16 7.168886299 5.410689322 39.496885751 0.000000000 17 -0.082192192 1.803563107 41.489463597 0.000000000 18 7.024387909 1.803563107 42.066005634 0.000000000 19 10.784294846 1.803563107 44.380301629 0.000000000 20 3.277950430 1.803563107 44.391738827 0.000000000 === Symmetrized internal coordinates === 1 0.303177028 0.750000000 0.263370795 2 0.592306186 0.750000000 0.232689648 3 0.268596241 0.250000000 0.203592198 4 0.736442390 0.250000000 0.199996027 5 0.005190606 0.250000000 0.149821761 6 0.491468340 0.250000000 0.135324318 7 0.000619655 0.750000000 0.091986683 8 0.501300387 0.750000000 0.079103321 9 0.236873910 0.750000000 0.028313414 10 0.764204158 0.750000000 0.028343508 11 0.696822972 0.250000000 0.736629205 12 0.407693814 0.250000000 0.767310352 13 0.731403759 0.750000000 0.796407802 14 0.263557610 0.750000000 0.800003973 15 -0.005190606 0.750000000 0.850178239 16 0.508531660 0.750000000 0.864675682 17 -0.000619655 0.250000000 0.908013317 18 0.498699613 0.250000000 0.920896679 19 0.763126090 0.250000000 0.971686586 20 0.235795842 0.250000000 0.971656492 === Lattice parameters === a ,b ,c = 14.23464293 7.21425243 45.69262656 Bohr alpha,beta,gamma = 90.00000000 90.19911969 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 3.6071 0.0000 1.0000 0.0000 0.5000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 3.6071 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 59 KNXP,KNYP,KNZP = 19 10 59 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 59 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5085 40527 40527 !pwBS kgp_reduced = 40527 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40527 !kgp = 40527 !kgp_reduced = 40527 !|| ista_kngp, iend_kngp = 1, 2027, mp_kngp = 2027, kngp = 40527 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 788 n_rGpv = 19 10 59 mmdim = 38 20 118 !pwBS: g_list size = 38 20 118 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 131370752 131155008 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 141694144 165312512 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3266 0.0686 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1089 0.0686 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5105 5105 6333 !# JJT(=sum(iba)) = 10154 MEAN GRV = 3.99959832 !# pwbs kg_gamma = 0 ! iba( 1) = 5049, nbase( 5049, 1) = 6333 ! iba( 2) = 5105, nbase( 5105, 2) = 5731 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2027, mp_kgpm = 2027, kgpm = 40527 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5049 <> !|| ik = 2 iba( 2) = 5105 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002034831094 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2034831094D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40527 newldg = 13465 Ewald sum = 0.205643508666D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 14 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.86300 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 15 m_ES_Vnonlocal_W 0.04000 8 3 4 11 betar_dot_Psi 0.03900 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03000 42 5 6 2 m_PP_vanderbilt_type 0.01900 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 16 evolve_WFs_in_subspace 0.01300 2 8 9 4 m_PP_local_part 0.01300 1 9 10 12 energy_eigen_values 0.00900 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00400 4 12 13 23 m_CD_hardpart 0.00100 1 13 14 30 m_CD_wd_chgq 0.00100 1 14 <> ---- iteration(total, unitcell, ionic, elelctronic) = 6380 166 1 1 ---- TOTAL ENERGY FOR 6380 -TH ITER= -48.317468832914 edel = 0.302878D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.338222935337 HA= 212.525417776234 XC= -21.875659465756 LO= -513.537631318820 NL= 17.588672574309 EW= 205.643508665783 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 940, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 6380) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06200 22.79 6 1 2 17 decide_correction_vector 0.05700 20.96 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 16.18 54 3 4 15 m_ES_Vnonlocal_W 0.04100 15.07 8 4 5 20 prepare_Hloc_phi 0.03800 13.97 6 5 6 11 betar_dot_Psi 0.03000 11.03 10 6 7 8 m_XC_cal_potential 0.02900 10.66 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.15 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00800 2.94 6 9 10 22 m_CD_softpart 0.00800 2.94 1 10 Total cputime of ( 6380 )-th iteration 0.27200 / 1385.895 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6381 166 1 2 ---- TOTAL ENERGY FOR 6381 -TH ITER= -76.077923517911 edel = -0.277605D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.689091729691 HA= 301.458149558352 XC= -24.289490820997 LO= -612.455355816755 NL= 20.876173166014 EW= 205.643508665783 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 119, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 6381) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06000 23.08 6 1 2 17 decide_correction_vector 0.05600 21.54 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04500 17.31 54 3 4 15 m_ES_Vnonlocal_W 0.04200 16.15 8 4 5 20 prepare_Hloc_phi 0.03700 14.23 6 5 6 11 betar_dot_Psi 0.03100 11.92 10 6 7 8 m_XC_cal_potential 0.02400 9.23 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.00 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.69 6 9 10 22 m_CD_softpart 0.00700 2.69 1 10 Total cputime of ( 6381 )-th iteration 0.26000 / 1386.155 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6382 166 1 3 ---- TOTAL ENERGY FOR 6382 -TH ITER= -77.806102454199 edel = -0.172818D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.671011365983 HA= 297.649682412064 XC= -24.390074486861 LO= -608.045612707779 NL= 19.665382296611 EW= 205.643508665783 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6383 166 1 4 ---- TOTAL ENERGY FOR 6383 -TH ITER= -78.209831864415 edel = -0.403729D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.206662507669 HA= 295.031832721716 XC= -24.273088379967 LO= -604.717296086167 NL= 18.898548706551 EW= 205.643508665783 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6384 166 1 5 ---- TOTAL ENERGY FOR 6384 -TH ITER= -78.424598291990 edel = -0.214766D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.330492090124 HA= 291.837107975344 XC= -23.959293171918 LO= -599.915934998283 NL= 17.639521146960 EW= 205.643508665783 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6385 166 1 6 ---- TOTAL ENERGY FOR 6385 -TH ITER= -78.455298710625 edel = -0.307004D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.327120735492 HA= 291.147189805152 XC= -23.956301633035 LO= -599.214753597341 NL= 17.597937313324 EW= 205.643508665783 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6386 166 1 7 ---- TOTAL ENERGY FOR 6386 -TH ITER= -78.528349144101 edel = -0.730504D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.311348473687 HA= 288.411150033445 XC= -23.952212462518 LO= -596.438694932078 NL= 17.496551077580 EW= 205.643508665783 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6387 166 1 8 ---- TOTAL ENERGY FOR 6387 -TH ITER= -78.545188779573 edel = -0.168396D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.248223445533 HA= 287.632353898078 XC= -23.928930321991 LO= -595.579645712931 NL= 17.439301245955 EW= 205.643508665783 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 183, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6388 166 1 9 ---- TOTAL ENERGY FOR 6388 -TH ITER= -78.578444236997 edel = -0.332555D-01 : SOLVER = SUBMAT + RMM3 KI= 30.165855289529 HA= 285.418848214356 XC= -23.896448594675 LO= -593.322976513159 NL= 17.412768701168 EW= 205.643508665783 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 941, (node 0) = 0 << CPU Time Consumption -- TOP 8 Subroutines ( 6388) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04200 26.09 8 1 2 11 betar_dot_Psi 0.03100 19.25 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02600 16.15 36 3 4 8 m_XC_cal_potential 0.02300 14.29 2 4 5 16 evolve_WFs_in_subspace 0.01200 7.45 2 5 6 22 m_CD_softpart 0.00700 4.35 1 6 7 12 energy_eigen_values 0.00400 2.48 2 7 8 10 modified_gram_schmidt 0.00300 1.86 2 8 Total cputime of ( 6388 )-th iteration 0.16100 / 1387.879 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6389 166 1 10 ---- TOTAL ENERGY FOR 6389 -TH ITER= -78.588893603875 edel = -0.104494D-01 : SOLVER = SUBMAT + RMM3 KI= 30.124370082686 HA= 284.295527242206 XC= -23.881360262080 LO= -592.167497113245 NL= 17.396557780775 EW= 205.643508665783 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 421, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6390 166 1 11 ---- TOTAL ENERGY FOR 6390 -TH ITER= -78.593015760336 edel = -0.412216D-02 : SOLVER = SUBMAT + RMM3 KI= 30.126964419083 HA= 284.106747786418 XC= -23.882598652664 LO= -591.987928290648 NL= 17.400290311693 EW= 205.643508665783 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3264, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6391 166 1 12 ---- TOTAL ENERGY FOR 6391 -TH ITER= -78.597289362169 edel = -0.427360D-02 : SOLVER = SUBMAT + RMM3 KI= 30.122705271365 HA= 283.001242856503 XC= -23.880500798234 LO= -590.889727138712 NL= 17.405481781126 EW= 205.643508665783 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4105, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6392 166 1 13 ---- TOTAL ENERGY FOR 6392 -TH ITER= -78.603957150495 edel = -0.666779D-02 : SOLVER = SUBMAT + RMM3 KI= 30.079124113406 HA= 281.740142675128 XC= -23.862393755467 LO= -589.594795710224 NL= 17.390456860880 EW= 205.643508665783 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4286, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6393 166 1 14 ---- TOTAL ENERGY FOR 6393 -TH ITER= -78.602860360280 edel = 0.109679D-02 : SOLVER = SUBMAT + RMM3 KI= 30.044541399177 HA= 280.862685548038 XC= -23.847770431485 LO= -588.680830069869 NL= 17.375004528077 EW= 205.643508665783 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3266, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6394 166 1 15 ---- TOTAL ENERGY FOR 6394 -TH ITER= -78.605001260220 edel = -0.214090D-02 : SOLVER = SUBMAT + RMM3 KI= 30.051029939022 HA= 281.342848893016 XC= -23.851564952467 LO= -589.163630247394 NL= 17.372806441820 EW= 205.643508665783 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2567, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6395 166 1 16 ---- TOTAL ENERGY FOR 6395 -TH ITER= -78.604979180463 edel = 0.220798D-04 : SOLVER = SUBMAT + RMM3 KI= 30.047686655782 HA= 281.516108216861 XC= -23.850437796827 LO= -589.331246492169 NL= 17.369401570107 EW= 205.643508665783 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 37, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6396 166 1 17 ---- TOTAL ENERGY FOR 6396 -TH ITER= -78.605065384914 edel = -0.862045D-04 : SOLVER = SUBMAT + RMM3 KI= 30.048409257301 HA= 281.593530369064 XC= -23.851267190332 LO= -589.410751840010 NL= 17.371505353281 EW= 205.643508665783 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6397 166 1 18 ---- TOTAL ENERGY FOR 6397 -TH ITER= -78.605174367264 edel = -0.108982D-03 : SOLVER = SUBMAT + RMM3 KI= 30.042068139688 HA= 281.461016618892 XC= -23.848781228089 LO= -589.272194875534 NL= 17.369208311997 EW= 205.643508665783 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6398 166 1 19 ---- TOTAL ENERGY FOR 6398 -TH ITER= -78.605202621607 edel = -0.282543D-04 : SOLVER = SUBMAT + RMM3 KI= 30.041041968644 HA= 281.429353924094 XC= -23.848275457849 LO= -589.240202744283 NL= 17.369371022003 EW= 205.643508665783 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6399 166 1 20 ---- TOTAL ENERGY FOR 6399 -TH ITER= -78.605231316247 edel = -0.286946D-04 : SOLVER = SUBMAT + RMM3 KI= 30.038434611343 HA= 281.319289268742 XC= -23.847142324569 LO= -589.127574740528 NL= 17.368253202983 EW= 205.643508665783 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6400 166 1 21 ---- TOTAL ENERGY FOR 6400 -TH ITER= -78.605233760942 edel = -0.244469D-05 : SOLVER = SUBMAT + RMM3 KI= 30.038505010934 HA= 281.288464597426 XC= -23.847191057835 LO= -589.097064505721 NL= 17.368543528471 EW= 205.643508665783 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6401 166 1 22 ---- TOTAL ENERGY FOR 6401 -TH ITER= -78.605234132673 edel = -0.371731D-06 : SOLVER = SUBMAT + RMM3 KI= 30.038479205001 HA= 281.281380721416 XC= -23.847156489606 LO= -589.090048476628 NL= 17.368602241360 EW= 205.643508665783 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6402 166 1 23 ---- TOTAL ENERGY FOR 6402 -TH ITER= -78.605234758839 edel = -0.626166D-06 : SOLVER = SUBMAT + RMM3 KI= 30.038513249937 HA= 281.282883554095 XC= -23.847177581985 LO= -589.091663574672 NL= 17.368700928004 EW= 205.643508665783 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6403 166 1 24 ---- TOTAL ENERGY FOR 6403 -TH ITER= -78.605235471142 edel = -0.712302D-06 : SOLVER = SUBMAT + RMM3 KI= 30.038712653007 HA= 281.292110217366 XC= -23.847257352507 LO= -589.101157052769 NL= 17.368847397979 EW= 205.643508665783 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6404 166 1 25 ---- TOTAL ENERGY FOR 6404 -TH ITER= -78.605235822326 edel = -0.351184D-06 : SOLVER = SUBMAT + RMM3 KI= 30.038814007399 HA= 281.303914074204 XC= -23.847297290171 LO= -589.113028533316 NL= 17.368853253774 EW= 205.643508665783 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6405 166 1 26 ---- TOTAL ENERGY FOR 6405 -TH ITER= -78.605235811580 edel = 0.107457D-07 : SOLVER = SUBMAT + RMM3 KI= 30.038805382324 HA= 281.307169843709 XC= -23.847292350807 LO= -589.116222976409 NL= 17.368795623820 EW= 205.643508665783 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6406 166 1 27 ---- TOTAL ENERGY FOR 6406 -TH ITER= -78.605235943601 edel = -0.132021D-06 : SOLVER = SUBMAT + RMM3 KI= 30.038652837994 HA= 281.300709294316 XC= -23.847233292476 LO= -589.109598353054 NL= 17.368724903836 EW= 205.643508665783 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6407 166 1 28 ---- TOTAL ENERGY FOR 6407 -TH ITER= -78.605235963644 edel = -0.200431D-07 : SOLVER = SUBMAT + RMM3 KI= 30.038642536023 HA= 281.301152924878 XC= -23.847229910490 LO= -589.110025061193 NL= 17.368714881356 EW= 205.643508665783 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 6407) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 24.40 8 1 2 11 betar_dot_Psi 0.03100 18.45 10 2 3 8 m_XC_cal_potential 0.02800 16.67 2 3 4 13 m_ES_WF_in_Rspace(1) 0.02700 16.07 36 4 5 16 evolve_WFs_in_subspace 0.01400 8.33 2 5 6 22 m_CD_softpart 0.00800 4.76 1 6 7 12 energy_eigen_values 0.00600 3.57 2 7 8 10 modified_gram_schmidt 0.00200 1.19 2 8 9 23 m_CD_hardpart 0.00100 0.60 1 9 10 25 m_CD_mix_pulay 0.00100 0.60 1 10 Total cputime of ( 6407 )-th iteration 0.16800 / 1390.950 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6408 166 1 29 ---- TOTAL ENERGY FOR 6408 -TH ITER= -78.605235978783 edel = -0.151390D-07 : SOLVER = SUBMAT + RMM3 KI= 30.038674036069 HA= 281.302506558938 XC= -23.847242137324 LO= -589.111428743507 NL= 17.368745641259 EW= 205.643508665783 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 6408) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.31 8 1 2 11 betar_dot_Psi 0.03100 19.14 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 16.67 36 3 4 8 m_XC_cal_potential 0.02300 14.20 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.02 2 5 6 22 m_CD_softpart 0.00700 4.32 1 6 7 12 energy_eigen_values 0.00400 2.47 2 7 8 10 modified_gram_schmidt 0.00200 1.23 2 8 9 9 m_ESlhxc_potential 0.00100 0.62 1 9 10 25 m_CD_mix_pulay 0.00100 0.62 1 10 Total cputime of ( 6408 )-th iteration 0.16200 / 1391.112 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6409 166 1 30 ---- TOTAL ENERGY FOR 6409 -TH ITER= -78.605235995328 edel = -0.165456D-07 : SOLVER = SUBMAT + RMM3 KI= 30.038642313945 HA= 281.300051673125 XC= -23.847229540539 LO= -589.108946294942 NL= 17.368737187299 EW= 205.643508665783 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6410 166 1 31 ---- TOTAL ENERGY FOR 6410 -TH ITER= -78.605236003489 edel = -0.816020D-08 : SOLVER = SUBMAT + RMM3 KI= 30.038652069981 HA= 281.300879269510 XC= -23.847233293045 LO= -589.109788811855 NL= 17.368746096137 EW= 205.643508665783 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6411 166 1 32 ---- TOTAL ENERGY FOR 6411 -TH ITER= -78.605236006400 edel = -0.291107D-08 : SOLVER = SUBMAT + RMM3 KI= 30.038652594663 HA= 281.301011099463 XC= -23.847233940471 LO= -589.109924458984 NL= 17.368750033147 EW= 205.643508665783 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6412 166 1 33 ---- TOTAL ENERGY FOR 6412 -TH ITER= -78.605236007723 edel = -0.132312D-08 : SOLVER = SUBMAT + RMM3 KI= 30.038649706974 HA= 281.300777191528 XC= -23.847232537839 LO= -589.109690517346 NL= 17.368751483177 EW= 205.643508665783 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1323D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.998690230413D-03 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 6412 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.294329 5.410689 12.026718 -0.000033 0.000000 0.000998 0.000999 !forc 2 11 9.859489 1.803563 33.641540 0.000033 0.000000 -0.000998 0.000999 !forc 3 2 8.412452 5.410689 10.617794 -0.000031 0.000000 0.000918 0.000919 !forc 4 12 5.741365 1.803563 35.050465 0.000031 0.000000 -0.000918 0.000919 !forc 5 4 10.466819 1.803563 9.120437 0.000032 0.000000 0.000726 0.000727 !forc 6 14 3.686999 5.410689 36.547822 -0.000032 0.000000 -0.000726 0.000727 !forc 7 13 10.346903 5.410689 36.372137 -0.000040 0.000000 -0.000709 0.000710 !forc 8 3 3.806915 1.803563 9.296122 0.000040 0.000000 0.000709 0.000710 !forc 9 5 0.061780 1.803563 6.845613 0.000016 0.000000 0.000595 0.000596 !forc 10 15 -0.142585 5.410689 38.846942 -0.000016 0.000000 -0.000595 0.000596 STRESS TENSOR KI 0.0042426590 0.0000000000 0.0000094487 0.0000000000 0.0042495396 -0.0000000000 0.0000094487 -0.0000000000 0.0043113098 STRESS TENSOR G1 -0.0004209195 -0.0000000000 -0.0000044889 -0.0000000000 -0.0004192027 0.0000000000 -0.0000044889 0.0000000000 -0.0004311117 STRESS TENSOR G2 0.0002982653 0.0000000000 0.0000029769 0.0000000000 0.0002981560 -0.0000000000 0.0000029769 -0.0000000000 0.0003044262 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014343610 -0.0000000000 0.0000000000 -0.0000000000 -0.0014343610 0.0000000000 0.0000000000 0.0000000000 -0.0014343610 STRESS TENSOR XC -0.0015570152 -0.0000000000 -0.0000015120 -0.0000000000 -0.0015554077 0.0000000000 -0.0000015120 0.0000000000 -0.0015610465 STRESS TENSOR LO -0.1211334600 -0.0000000000 0.0011040424 -0.0000000000 -0.1230416160 0.0000000000 0.0011040424 0.0000000000 0.1167177301 STRESS TENSOR HA 0.0584426436 0.0000000000 -0.0003707043 0.0000000000 0.0592402314 -0.0000000000 -0.0003707043 -0.0000000000 -0.0577328624 STRESS TENSOR NL 0.0051920807 0.0000000000 -0.0000521366 0.0000000000 0.0051950764 -0.0000000000 -0.0000521366 -0.0000000000 0.0051608276 STRESS TENSOR EW 0.0548150336 0.0000000000 -0.0006888300 0.0000000000 0.0559079626 -0.0000000000 -0.0006888300 -0.0000000000 -0.0668968187 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000019416 -0.0000000000 0.0000003082 -0.0000000000 -0.0000042137 0.0000000000 0.0000003082 0.0000000000 -0.0000008601 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000019416 -0.0000000000 0.0000003082 -0.0000000000 -0.0000042137 0.0000000000 0.0000003082 0.0000000000 -0.0000008601 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.29432888 5.41068932 12.02671844 0.3031770 0.7500000 0.2633708 !ion 2 8.41245239 5.41068932 10.61779362 0.5923062 0.7500000 0.2326896 !ion 3 3.80691482 1.80356311 9.29612179 0.2685962 0.2500000 0.2035922 !ion 4 10.46681859 1.80356311 9.12043655 0.7364424 0.2500000 0.1999960 !ion 5 0.06178004 1.80356311 6.84561295 0.0051906 0.2500000 0.1498218 !ion 6 6.98493131 1.80356311 6.17137290 0.4914683 0.2500000 0.1353243 !ion 7 0.00138761 5.41068932 4.20309152 0.0006197 0.7500000 0.0919867 !ion 8 7.12942970 5.41068932 3.60225302 0.5013004 0.7500000 0.0791033 !ion 9 3.36952276 5.41068932 1.28795702 0.2368739 0.7500000 0.0283134 !ion 10 10.87586718 5.41068932 1.27651982 0.7642042 0.7500000 0.0283435 !ion 11 9.85948873 1.80356311 33.64154021 0.6968230 0.2500000 0.7366292 !ion 12 5.74136522 1.80356311 35.05046504 0.4076938 0.2500000 0.7673104 !ion 13 10.34690279 5.41068932 36.37213686 0.7314038 0.7500000 0.7964078 !ion 14 3.68699902 5.41068932 36.54782210 0.2635576 0.7500000 0.8000040 !ion 15 -0.14258462 5.41068932 38.84694216 -0.0051906 0.7500000 0.8501782 !ion 16 7.16888630 5.41068932 39.49688575 0.5085317 0.7500000 0.8646757 !ion 17 -0.08219219 1.80356311 41.48946360 -0.0006197 0.2500000 0.9080133 !ion 18 7.02438791 1.80356311 42.06600563 0.4986996 0.2500000 0.9208967 !ion 19 10.78429485 1.80356311 44.38030163 0.7631261 0.2500000 0.9716866 !ion 20 3.27795043 1.80356311 44.39173883 0.2357958 0.2500000 0.9716565 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.06765073 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.006870 0.017774 0.024832 0.071922 0.083320 0.099812 ik = 2 0.030734 0.043699 0.050273 0.099283 0.100534 0.130658 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.04100 8 2 3 13 m_ES_WF_in_Rspace(1) 0.03100 36 3 4 11 betar_dot_Psi 0.03000 10 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01300 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00600 2 8 9 10 modified_gram_schmidt 0.00200 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 23 m_CD_hardpart 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303177 0.750000 0.263371 4.2943 5.4107 12.0267 1 1 1 !** 2 0.592306 0.750000 0.232690 8.4125 5.4107 10.6178 1 1 1 !** 3 0.268596 0.250000 0.203592 3.8069 1.8036 9.2961 1 1 1 !** 4 0.736442 0.250000 0.199996 10.4668 1.8036 9.1204 1 1 1 !** 5 0.005191 0.250000 0.149822 0.0618 1.8036 6.8456 1 1 1 !** 6 0.491468 0.250000 0.135324 6.9849 1.8036 6.1714 1 1 1 !** 7 0.000620 0.750000 0.091987 0.0014 5.4107 4.2031 1 1 1 !** 8 0.501300 0.750000 0.079103 7.1294 5.4107 3.6023 1 1 1 !** 9 0.236874 0.750000 0.028313 3.3695 5.4107 1.2880 1 1 1 !** 10 0.764204 0.750000 0.028344 10.8759 5.4107 1.2765 1 1 1 !** 11 0.696823 0.250000 0.736629 9.8595 1.8036 33.6415 1 1 1 !** 12 0.407694 0.250000 0.767310 5.7414 1.8036 35.0505 1 1 1 !** 13 0.731404 0.750000 0.796408 10.3469 5.4107 36.3721 1 1 1 !** 14 0.263558 0.750000 0.800004 3.6870 5.4107 36.5478 1 1 1 !** 15 -0.005191 0.750000 0.850178 -0.1426 5.4107 38.8469 1 1 1 !** 16 0.508532 0.750000 0.864676 7.1689 5.4107 39.4969 1 1 1 !** 17 -0.000620 0.250000 0.908013 -0.0822 1.8036 41.4895 1 1 1 !** 18 0.498700 0.250000 0.920897 7.0244 1.8036 42.0660 1 1 1 !** 19 0.763126 0.250000 0.971687 10.7843 1.8036 44.3803 1 1 1 !** 20 0.235796 0.250000 0.971656 3.2780 1.8036 44.3917 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2346221905 -0.0000000000 -0.0242964638 b_vector -0.0000000000 7.2142524297 -0.0000000000 c_vector -0.0808045796 0.0000000000 45.6925551153 -- stress tensor obtained from iteration_unit_cell 166 -- 0.0000019416 -0.0000000000 0.0000003082 -0.0000000000 -0.0000042137 0.0000000000 0.0000003082 0.0000000000 -0.0000008601 -- current cps and pos -- 4.2943288841 5.4106893223 12.0267184392 0.3031770280 0.7500000000 0.2633707951 8.4124523864 5.4106893223 10.6177936155 0.5923061858 0.7500000000 0.2326896479 3.8069148237 1.8035631074 9.2961217936 0.2685962405 0.2500000000 0.2035921981 10.4668185874 1.8035631074 9.1204365543 0.7364423897 0.2500000000 0.1999960273 0.0617800371 1.8035631074 6.8456129514 0.0051906064 0.2500000000 0.1498217608 6.9849313114 1.8035631074 6.1713729006 0.4914683398 0.2500000000 0.1353243177 0.0013876120 5.4106893223 4.2030915182 0.0006196552 0.7500000000 0.0919866828 7.1294297022 5.4106893223 3.6022530172 0.5013003870 0.7500000000 0.0791033208 3.3695227646 5.4106893223 1.2879570224 0.2368739102 0.7500000000 0.0283134138 10.8758671808 5.4106893223 1.2765198245 0.7642041580 0.7500000000 0.0283435076 9.8594887268 1.8035631074 33.6415402123 0.6968229720 0.2500000000 0.7366292049 5.7413652245 1.8035631074 35.0504650360 0.4076938142 0.2500000000 0.7673103521 10.3469027872 5.4106893223 36.3721368579 0.7314037595 0.7500000000 0.7964078019 3.6869990235 5.4106893223 36.5478220972 0.2635576103 0.7500000000 0.8000039727 -0.1425846167 5.4106893223 38.8469421639 -0.0051906064 0.7500000000 0.8501782392 7.1688862994 5.4106893223 39.4968857509 0.5085316602 0.7500000000 0.8646756823 -0.0821921915 1.8035631074 41.4894635970 -0.0006196552 0.2500000000 0.9080133172 7.0243879086 1.8035631074 42.0660056343 0.4986996130 0.2500000000 0.9208966792 10.7842948463 1.8035631074 44.3803016291 0.7631260898 0.2500000000 0.9716865862 3.2779504301 1.8035631074 44.3917388270 0.2357958420 0.2500000000 0.9716564924 -- max. stress : 0.0000042137 -- -- force acting on the unit cell -- a_vector 0.0000276309 0.0000000000 0.0000044073 b_vector -0.0000000000 -0.0000303987 0.0000000000 c_vector 0.0000139233 -0.0000000000 -0.0000393252 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0002103636 -0.0000000000 0.0000340145 b_vector -0.0000000000 -0.0007361338 -0.0000000000 c_vector 0.0001043434 0.0000000000 -0.0044372384 max: 0.0044372384 -- new lattice -- a_vector 14.2348325540 -0.0000000000 -0.0242624492 b_vector -0.0000000000 7.2135162959 -0.0000000000 c_vector -0.0807002362 0.0000000000 45.6881178768 -- new cps and pos -- 4.2944201425 5.4101372219 12.0255601126 0.3031770280 0.7500000000 0.2633707951 8.4126012657 5.4101372219 10.6167812631 0.5923061858 0.7500000000 0.2326896479 3.8069925700 1.8033790740 9.2952275427 0.2685962405 0.2500000000 0.2035921981 10.4669943763 1.8033790740 9.1195741740 0.7364423897 0.2500000000 0.1999960273 0.0617967620 1.8033790740 6.8449483331 0.0051906064 0.2500000000 0.1498217608 6.9850488187 1.8033790740 6.1707891514 0.4914683398 0.2500000000 0.1353243177 0.0013973405 5.4101372219 4.2026833725 0.0006196552 0.7500000000 0.0919866828 7.1295434115 5.4101372219 3.6019190684 0.5013003870 0.7500000000 0.0791033208 3.3695755485 5.4101372219 1.2878394462 0.2368739102 0.7500000000 0.0283134138 10.8760308990 5.4101372219 1.2764200517 0.7642041580 0.7500000000 0.0283435076 9.8597121753 1.8033790740 33.6382953150 0.6968229720 0.2500000000 0.7366292049 5.7415310522 1.8033790740 35.0470741645 0.4076938142 0.2500000000 0.7673103521 10.3471397478 5.4101372219 36.3686278849 0.7314037595 0.7500000000 0.7964078019 3.6871379416 5.4101372219 36.5442812536 0.2635576103 0.7500000000 0.8000039727 -0.1424969981 5.4101372219 38.8431695438 -0.0051906064 0.7500000000 0.8501782392 7.1690834992 5.4101372219 39.4930662762 0.5085316602 0.7500000000 0.8646756823 -0.0820975767 1.8033790740 41.4854345044 -0.0006196552 0.2500000000 0.9080133172 7.0245889064 1.8033790740 42.0619363592 0.4986996130 0.2500000000 0.9208966792 10.7845567693 1.8033790740 44.3760159814 0.7631260898 0.2500000000 0.9716865862 3.2781014189 1.8033790740 44.3874353759 0.2357958420 0.2500000000 0.9716564924 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4414 0.0000 0.0002 14.2348 -0.0000 -0.0807 0.0000 0.8710 0.0000 -0.0000 7.2135 0.0000 0.0008 -0.0000 0.1375 -0.0243 -0.0000 45.6881 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.23485 a2= 7.21352 a3= 45.68819 a.u. a = 90.00000 b = 90.19886 g = 90.00000 deg. axis angle 19.18260 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4414 0.0000 0.0002 14.2348 -0.0000 -0.0807 0.0000 0.8710 0.0000 -0.0000 7.2135 0.0000 0.0008 -0.0000 0.1375 -0.0243 -0.0000 45.6881 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.294420143 5.410137222 12.025560113 0.000000000 2 8.412601266 5.410137222 10.616781263 0.000000000 3 3.806992570 1.803379074 9.295227543 0.000000000 4 10.466994376 1.803379074 9.119574174 0.000000000 5 0.061796762 1.803379074 6.844948333 0.000000000 6 6.985048819 1.803379074 6.170789151 0.000000000 7 0.001397341 5.410137222 4.202683372 0.000000000 8 7.129543411 5.410137222 3.601919068 0.000000000 9 3.369575549 5.410137222 1.287839446 0.000000000 10 10.876030899 5.410137222 1.276420052 0.000000000 11 9.859712175 1.803379074 33.638295315 0.000000000 12 5.741531052 1.803379074 35.047074165 0.000000000 13 10.347139748 5.410137222 36.368627885 0.000000000 14 3.687137942 5.410137222 36.544281254 0.000000000 15 -0.142496998 5.410137222 38.843169544 0.000000000 16 7.169083499 5.410137222 39.493066276 0.000000000 17 -0.082097577 1.803379074 41.485434504 0.000000000 18 7.024588906 1.803379074 42.061936359 0.000000000 19 10.784556769 1.803379074 44.376015981 0.000000000 20 3.278101419 1.803379074 44.387435376 0.000000000 === Symmetrized internal coordinates === 1 0.303177028 0.750000000 0.263370795 2 0.592306186 0.750000000 0.232689648 3 0.268596241 0.250000000 0.203592198 4 0.736442390 0.250000000 0.199996027 5 0.005190606 0.250000000 0.149821761 6 0.491468340 0.250000000 0.135324318 7 0.000619655 0.750000000 0.091986683 8 0.501300387 0.750000000 0.079103321 9 0.236873910 0.750000000 0.028313414 10 0.764204158 0.750000000 0.028343508 11 0.696822972 0.250000000 0.736629205 12 0.407693814 0.250000000 0.767310352 13 0.731403759 0.750000000 0.796407802 14 0.263557610 0.750000000 0.800003973 15 -0.005190606 0.750000000 0.850178239 16 0.508531660 0.750000000 0.864675682 17 -0.000619655 0.250000000 0.908013317 18 0.498699613 0.250000000 0.920896679 19 0.763126090 0.250000000 0.971686586 20 0.235795842 0.250000000 0.971656492 === Lattice parameters === a ,b ,c = 14.23485323 7.21351630 45.68818915 Bohr alpha,beta,gamma = 90.00000000 90.19886033 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 -0.0000 3.6068 0.0000 1.0000 0.0000 0.5000 -0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 3.6068 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 59 KNXP,KNYP,KNZP = 19 10 59 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 59 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5085 40521 40521 !pwBS kgp_reduced = 40521 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40521 !kgp = 40521 !kgp_reduced = 40521 !|| ista_kngp, iend_kngp = 1, 2027, mp_kngp = 2027, kngp = 40521 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 788 n_rGpv = 19 10 59 mmdim = 38 20 118 !pwBS: g_list size = 38 20 118 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 155498176 165312256 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 145771200 166828352 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3266 0.0686 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1089 0.0686 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5105 5105 6333 !# JJT(=sum(iba)) = 10152 MEAN GRV = 3.99990298 !# pwbs kg_gamma = 0 ! iba( 1) = 5047, nbase( 5047, 1) = 6333 ! iba( 2) = 5105, nbase( 5105, 2) = 5731 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2027, mp_kgpm = 2027, kgpm = 40521 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5047 <> !|| ik = 2 iba( 2) = 5105 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002035206298 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2035206298D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40521 newldg = 13461 Ewald sum = 0.205636007972D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 16 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.86900 1 1 2 8 m_XC_cal_potential 0.08900 4 2 3 15 m_ES_Vnonlocal_W 0.04100 8 3 4 11 betar_dot_Psi 0.03600 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03500 42 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 16 evolve_WFs_in_subspace 0.01300 2 8 9 4 m_PP_local_part 0.01300 1 9 10 12 energy_eigen_values 0.01100 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00400 4 12 13 23 m_CD_hardpart 0.00100 1 13 14 25 m_CD_mix_pulay 0.00100 1 14 15 6 m_IS_structure_factor 0.00100 1 15 16 30 m_CD_wd_chgq 0.00100 1 16 <> ---- iteration(total, unitcell, ionic, elelctronic) = 6413 167 1 1 ---- TOTAL ENERGY FOR 6413 -TH ITER= -48.274473472197 edel = 0.303308D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.376591320160 HA= 212.633586213634 XC= -21.871599018998 LO= -513.590851850900 NL= 17.541791891930 EW= 205.636007971978 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 970, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 6413) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 21.17 6 1 2 17 decide_correction_vector 0.05500 20.07 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04700 17.15 54 3 4 15 m_ES_Vnonlocal_W 0.04200 15.33 8 4 5 20 prepare_Hloc_phi 0.04000 14.60 6 5 6 11 betar_dot_Psi 0.03200 11.68 10 6 7 8 m_XC_cal_potential 0.03200 11.68 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.11 2 8 9 22 m_CD_softpart 0.01200 4.38 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.55 6 10 Total cputime of ( 6413 )-th iteration 0.27400 / 1393.102 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6414 167 1 2 ---- TOTAL ENERGY FOR 6414 -TH ITER= -76.068652927662 edel = -0.277942D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.695180026357 HA= 301.200129897957 XC= -24.287636758720 LO= -612.197476757907 NL= 20.885142692674 EW= 205.636007971978 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 117, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 6414) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.22 6 1 2 17 decide_correction_vector 0.05500 21.07 6 2 3 15 m_ES_Vnonlocal_W 0.04300 16.48 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04000 15.33 54 4 5 20 prepare_Hloc_phi 0.04000 15.33 6 5 6 11 betar_dot_Psi 0.03000 11.49 10 6 7 8 m_XC_cal_potential 0.02400 9.20 2 7 8 16 evolve_WFs_in_subspace 0.01200 4.60 2 8 9 22 m_CD_softpart 0.00800 3.07 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.68 6 10 Total cputime of ( 6414 )-th iteration 0.26100 / 1393.363 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6415 167 1 3 ---- TOTAL ENERGY FOR 6415 -TH ITER= -77.796939490985 edel = -0.172829D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.668640761490 HA= 297.801290416378 XC= -24.388874611500 LO= -608.189681489724 NL= 19.675677460394 EW= 205.636007971978 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6416 167 1 4 ---- TOTAL ENERGY FOR 6416 -TH ITER= -78.205585052420 edel = -0.408646D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.206924905789 HA= 295.149545763754 XC= -24.273367919033 LO= -604.829500345793 NL= 18.904804570885 EW= 205.636007971978 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6417 167 1 5 ---- TOTAL ENERGY FOR 6417 -TH ITER= -78.424520976467 edel = -0.218936D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.330015138590 HA= 291.834851288153 XC= -23.959299104208 LO= -599.905567301945 NL= 17.639471030966 EW= 205.636007971978 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 6417) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06200 22.46 6 1 2 17 decide_correction_vector 0.05700 20.65 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04700 17.03 54 3 4 20 prepare_Hloc_phi 0.04400 15.94 6 4 5 15 m_ES_Vnonlocal_W 0.04400 15.94 8 5 6 11 betar_dot_Psi 0.03300 11.96 10 6 7 8 m_XC_cal_potential 0.02400 8.70 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.07 2 8 9 22 m_CD_softpart 0.01100 3.99 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.17 6 10 Total cputime of ( 6417 )-th iteration 0.27600 / 1394.160 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6418 167 1 6 ---- TOTAL ENERGY FOR 6418 -TH ITER= -78.456643778989 edel = -0.321228D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.328963668124 HA= 291.100346630868 XC= -23.957088553583 LO= -599.163935534201 NL= 17.599062037826 EW= 205.636007971978 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 6418) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05600 21.46 6 1 2 17 decide_correction_vector 0.05400 20.69 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 16.86 54 3 4 15 m_ES_Vnonlocal_W 0.04300 16.48 8 4 5 20 prepare_Hloc_phi 0.04200 16.09 6 5 6 11 betar_dot_Psi 0.03100 11.88 10 6 7 8 m_XC_cal_potential 0.02400 9.20 2 7 8 16 evolve_WFs_in_subspace 0.01200 4.60 2 8 9 22 m_CD_softpart 0.00800 3.07 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.30 6 10 Total cputime of ( 6418 )-th iteration 0.26100 / 1394.421 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6419 167 1 7 ---- TOTAL ENERGY FOR 6419 -TH ITER= -78.528341829170 edel = -0.716981D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.312678069384 HA= 288.401120926417 XC= -23.952896401005 LO= -596.421768267378 NL= 17.496515871434 EW= 205.636007971978 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6420 167 1 8 ---- TOTAL ENERGY FOR 6420 -TH ITER= -78.544006428841 edel = -0.156646D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.259349390869 HA= 287.681765747682 XC= -23.933135427929 LO= -595.634936273324 NL= 17.446942161883 EW= 205.636007971978 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 69, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6421 167 1 9 ---- TOTAL ENERGY FOR 6421 -TH ITER= -78.576103696881 edel = -0.320973D-01 : SOLVER = SUBMAT + RMM3 KI= 30.173888756418 HA= 285.605074672826 XC= -23.899310020901 LO= -593.510300526239 NL= 17.418535449037 EW= 205.636007971978 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 877, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 6421) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 24.84 8 1 2 11 betar_dot_Psi 0.03000 18.63 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 18.01 36 3 4 8 m_XC_cal_potential 0.02400 14.91 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.70 2 5 6 22 m_CD_softpart 0.00700 4.35 1 6 7 12 energy_eigen_values 0.00500 3.11 2 7 8 10 modified_gram_schmidt 0.00300 1.86 2 8 9 25 m_CD_mix_pulay 0.00100 0.62 1 9 Total cputime of ( 6421 )-th iteration 0.16100 / 1395.104 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6422 167 1 10 ---- TOTAL ENERGY FOR 6422 -TH ITER= -78.587070145548 edel = -0.109664D-01 : SOLVER = SUBMAT + RMM3 KI= 30.130489283868 HA= 284.470095334065 XC= -23.883516816144 LO= -592.340240193952 NL= 17.400094274637 EW= 205.636007971978 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 421, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6423 167 1 11 ---- TOTAL ENERGY FOR 6423 -TH ITER= -78.592020293277 edel = -0.495015D-02 : SOLVER = SUBMAT + RMM3 KI= 30.130527566551 HA= 284.192946874663 XC= -23.884028650089 LO= -592.069268013597 NL= 17.401793957216 EW= 205.636007971978 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3401, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6424 167 1 12 ---- TOTAL ENERGY FOR 6424 -TH ITER= -78.597220947194 edel = -0.520065D-02 : SOLVER = SUBMAT + RMM3 KI= 30.123823140304 HA= 282.843801911332 XC= -23.881315630774 LO= -590.723036968711 NL= 17.403498628677 EW= 205.636007971978 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4139, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6425 167 1 13 ---- TOTAL ENERGY FOR 6425 -TH ITER= -78.603608127201 edel = -0.638718D-02 : SOLVER = SUBMAT + RMM3 KI= 30.086092981792 HA= 281.699337955939 XC= -23.865482737708 LO= -589.551452541809 NL= 17.391888242607 EW= 205.636007971978 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4128, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6426 167 1 14 ---- TOTAL ENERGY FOR 6426 -TH ITER= -78.602055921473 edel = 0.155221D-02 : SOLVER = SUBMAT + RMM3 KI= 30.048152111003 HA= 280.823346238388 XC= -23.848851495259 LO= -588.638282579204 NL= 17.377571831622 EW= 205.636007971978 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3710, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6427 167 1 15 ---- TOTAL ENERGY FOR 6427 -TH ITER= -78.604754527358 edel = -0.269861D-02 : SOLVER = SUBMAT + RMM3 KI= 30.051998195677 HA= 281.109426515498 XC= -23.851812514413 LO= -588.923998715831 NL= 17.373624019734 EW= 205.636007971978 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2423, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 6427) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 23.67 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03100 18.34 36 2 3 11 betar_dot_Psi 0.03100 18.34 10 3 4 8 m_XC_cal_potential 0.02400 14.20 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.28 2 5 6 22 m_CD_softpart 0.00700 4.14 1 6 7 10 modified_gram_schmidt 0.00600 3.55 2 7 8 12 energy_eigen_values 0.00600 3.55 2 8 9 23 m_CD_hardpart 0.00100 0.59 1 9 10 25 m_CD_mix_pulay 0.00100 0.59 1 10 Total cputime of ( 6427 )-th iteration 0.16900 / 1396.077 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6428 167 1 16 ---- TOTAL ENERGY FOR 6428 -TH ITER= -78.604971640815 edel = -0.217113D-03 : SOLVER = SUBMAT + RMM3 KI= 30.051607591904 HA= 281.522770042544 XC= -23.851968633345 LO= -589.334669807642 NL= 17.371281193746 EW= 205.636007971978 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 514, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 6428) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04200 26.09 8 1 2 11 betar_dot_Psi 0.03100 19.25 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 16.77 36 3 4 8 m_XC_cal_potential 0.02400 14.91 2 4 5 16 evolve_WFs_in_subspace 0.01200 7.45 2 5 6 22 m_CD_softpart 0.00700 4.35 1 6 7 12 energy_eigen_values 0.00500 3.11 2 7 8 10 modified_gram_schmidt 0.00200 1.24 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 10 25 m_CD_mix_pulay 0.00100 0.62 1 10 Total cputime of ( 6428 )-th iteration 0.16100 / 1396.238 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6429 167 1 17 ---- TOTAL ENERGY FOR 6429 -TH ITER= -78.605059917695 edel = -0.882769D-04 : SOLVER = SUBMAT + RMM3 KI= 30.049012865745 HA= 281.548564376754 XC= -23.851535784716 LO= -589.357446737293 NL= 17.370337389837 EW= 205.636007971978 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6430 167 1 18 ---- TOTAL ENERGY FOR 6430 -TH ITER= -78.605123193580 edel = -0.632759D-04 : SOLVER = SUBMAT + RMM3 KI= 30.044804389438 HA= 281.487428958909 XC= -23.849919499875 LO= -589.293298476523 NL= 17.369853462493 EW= 205.636007971978 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6431 167 1 19 ---- TOTAL ENERGY FOR 6431 -TH ITER= -78.605165388213 edel = -0.421946D-04 : SOLVER = SUBMAT + RMM3 KI= 30.043726515006 HA= 281.446376374967 XC= -23.849400530300 LO= -589.251902902275 NL= 17.370027182412 EW= 205.636007971978 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6432 167 1 20 ---- TOTAL ENERGY FOR 6432 -TH ITER= -78.605206405700 edel = -0.410175D-04 : SOLVER = SUBMAT + RMM3 KI= 30.040387129078 HA= 281.301875970579 XC= -23.847978930623 LO= -589.104296654040 NL= 17.368798107327 EW= 205.636007971978 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6433 167 1 21 ---- TOTAL ENERGY FOR 6433 -TH ITER= -78.605208865746 edel = -0.246005D-05 : SOLVER = SUBMAT + RMM3 KI= 30.040514305392 HA= 281.274639281421 XC= -23.848032183072 LO= -589.077508311069 NL= 17.369170069604 EW= 205.636007971978 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6434 167 1 22 ---- TOTAL ENERGY FOR 6434 -TH ITER= -78.605209822361 edel = -0.956616D-06 : SOLVER = SUBMAT + RMM3 KI= 30.040520083537 HA= 281.271296742791 XC= -23.848014748696 LO= -589.074168880262 NL= 17.369149008291 EW= 205.636007971978 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6435 167 1 23 ---- TOTAL ENERGY FOR 6435 -TH ITER= -78.605210863600 edel = -0.104124D-05 : SOLVER = SUBMAT + RMM3 KI= 30.040617856482 HA= 281.276625185485 XC= -23.848065281252 LO= -589.079667639396 NL= 17.369271043104 EW= 205.636007971978 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6436 167 1 24 ---- TOTAL ENERGY FOR 6436 -TH ITER= -78.605211537618 edel = -0.674018D-06 : SOLVER = SUBMAT + RMM3 KI= 30.040722937988 HA= 281.283413754531 XC= -23.848111632273 LO= -589.086617339625 NL= 17.369372769784 EW= 205.636007971978 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6437 167 1 25 ---- TOTAL ENERGY FOR 6437 -TH ITER= -78.605211914510 edel = -0.376893D-06 : SOLVER = SUBMAT + RMM3 KI= 30.040787985842 HA= 281.289399419199 XC= -23.848133503148 LO= -589.092665675709 NL= 17.369391887327 EW= 205.636007971978 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6438 167 1 26 ---- TOTAL ENERGY FOR 6438 -TH ITER= -78.605212023910 edel = -0.109399D-06 : SOLVER = SUBMAT + RMM3 KI= 30.040934537711 HA= 281.300971105584 XC= -23.848188569095 LO= -589.104365589319 NL= 17.369428519233 EW= 205.636007971978 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6439 167 1 27 ---- TOTAL ENERGY FOR 6439 -TH ITER= -78.605212116399 edel = -0.924887D-07 : SOLVER = SUBMAT + RMM3 KI= 30.040841173289 HA= 281.295490109889 XC= -23.848152090806 LO= -589.098788391749 NL= 17.369389111001 EW= 205.636007971978 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6440 167 1 28 ---- TOTAL ENERGY FOR 6440 -TH ITER= -78.605212146042 edel = -0.296434D-07 : SOLVER = SUBMAT + RMM3 KI= 30.040805426343 HA= 281.294372561797 XC= -23.848138834130 LO= -589.097631979240 NL= 17.369372707210 EW= 205.636007971978 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6441 167 1 29 ---- TOTAL ENERGY FOR 6441 -TH ITER= -78.605212169188 edel = -0.231454D-07 : SOLVER = SUBMAT + RMM3 KI= 30.040845858809 HA= 281.296478479707 XC= -23.848155168498 LO= -589.099792283959 NL= 17.369402972776 EW= 205.636007971978 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6442 167 1 30 ---- TOTAL ENERGY FOR 6442 -TH ITER= -78.605212178708 edel = -0.952076D-08 : SOLVER = SUBMAT + RMM3 KI= 30.040843750372 HA= 281.296043833144 XC= -23.848153575636 LO= -589.099362530724 NL= 17.369408372158 EW= 205.636007971978 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6443 167 1 31 ---- TOTAL ENERGY FOR 6443 -TH ITER= -78.605212183656 edel = -0.494742D-08 : SOLVER = SUBMAT + RMM3 KI= 30.040843551959 HA= 281.296022941603 XC= -23.848153490472 LO= -589.099342726345 NL= 17.369409567622 EW= 205.636007971978 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6444 167 1 32 ---- TOTAL ENERGY FOR 6444 -TH ITER= -78.605212187047 edel = -0.339119D-08 : SOLVER = SUBMAT + RMM3 KI= 30.040830802596 HA= 281.295266759469 XC= -23.848148434159 LO= -589.098571481705 NL= 17.369402194775 EW= 205.636007971978 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6445 167 1 33 ---- TOTAL ENERGY FOR 6445 -TH ITER= -78.605212188689 edel = -0.164188D-08 : SOLVER = SUBMAT + RMM3 KI= 30.040828745764 HA= 281.295241463760 XC= -23.848147659230 LO= -589.098543719269 NL= 17.369401008308 EW= 205.636007971978 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1642D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 6445 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.294420 5.410137 12.025560 -0.000026 0.000000 0.001035 0.001035 !forc 2 11 9.859712 1.803379 33.638295 0.000026 0.000000 -0.001035 0.001035 !forc 3 2 8.412601 5.410137 10.616781 -0.000053 0.000000 0.000943 0.000945 !forc 4 12 5.741531 1.803379 35.047074 0.000053 0.000000 -0.000943 0.000945 !forc 5 4 10.466994 1.803379 9.119574 0.000058 0.000000 0.000731 0.000733 !forc 6 14 3.687138 5.410137 36.544281 -0.000058 0.000000 -0.000731 0.000733 !forc 7 13 10.347140 5.410137 36.368628 -0.000029 0.000000 -0.000700 0.000700 !forc 8 3 3.806993 1.803379 9.295228 0.000029 0.000000 0.000700 0.000700 !forc 9 5 0.061797 1.803379 6.844948 0.000018 0.000000 0.000623 0.000624 !forc 10 15 -0.142497 5.410137 38.843170 -0.000018 0.000000 -0.000623 0.000624 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 40521 newldg = 13461 Ewald sum = 0.205427388519D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 6445) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 19.71 8 1 2 11 betar_dot_Psi 0.03700 17.79 12 2 3 8 m_XC_cal_potential 0.03400 16.35 3 3 4 13 m_ES_WF_in_Rspace(1) 0.03200 15.38 42 4 5 26 m_Force_term_drv_of_flmt 0.01600 7.69 1 5 6 16 evolve_WFs_in_subspace 0.01400 6.73 2 6 7 12 energy_eigen_values 0.01100 5.29 4 7 8 22 m_CD_softpart 0.00700 3.37 1 8 9 10 modified_gram_schmidt 0.00500 2.40 4 9 10 23 m_CD_hardpart 0.00100 0.48 1 10 Total cputime of ( 6445 )-th iteration 0.20800 / 1399.031 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6446 167 2 1 ---- TOTAL ENERGY FOR 6446 -TH ITER= -78.605238684581 edel = -0.264959D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.037266118619 HA= 281.088883600071 XC= -23.846681327265 LO= -588.680331050027 NL= 17.368235454699 EW= 205.427388519321 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 6446) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.14 6 1 2 17 decide_correction_vector 0.05400 20.61 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 16.79 54 3 4 15 m_ES_Vnonlocal_W 0.04400 16.79 8 4 5 20 prepare_Hloc_phi 0.04000 15.27 6 5 6 11 betar_dot_Psi 0.03000 11.45 10 6 7 8 m_XC_cal_potential 0.02400 9.16 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.34 2 8 9 22 m_CD_softpart 0.00800 3.05 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.67 6 10 Total cputime of ( 6446 )-th iteration 0.26200 / 1399.293 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6447 167 2 2 ---- TOTAL ENERGY FOR 6447 -TH ITER= -78.605238763347 edel = -0.787666D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.037160458978 HA= 281.079843130599 XC= -23.846646422826 LO= -588.671353361161 NL= 17.368368911741 EW= 205.427388519321 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6448 167 2 3 ---- TOTAL ENERGY FOR 6448 -TH ITER= -78.605238859589 edel = -0.962420D-07 : SOLVER = SUBMAT + RMM3 KI= 30.037220052813 HA= 281.082003237449 XC= -23.846671754036 LO= -588.673597313158 NL= 17.368418398021 EW= 205.427388519321 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 8 Subroutines ( 6448) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.31 8 1 2 11 betar_dot_Psi 0.03100 19.14 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02600 16.05 36 3 4 8 m_XC_cal_potential 0.02400 14.81 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.64 2 5 6 22 m_CD_softpart 0.00700 4.32 1 6 7 12 energy_eigen_values 0.00500 3.09 2 7 8 10 modified_gram_schmidt 0.00400 2.47 2 8 Total cputime of ( 6448 )-th iteration 0.16200 / 1399.715 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6449 167 2 4 ---- TOTAL ENERGY FOR 6449 -TH ITER= -78.605238928815 edel = -0.692260D-07 : SOLVER = SUBMAT + RMM3 KI= 30.037271544001 HA= 281.084619564968 XC= -23.846689919199 LO= -588.676271888500 NL= 17.368443250592 EW= 205.427388519321 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6450 167 2 5 ---- TOTAL ENERGY FOR 6450 -TH ITER= -78.605238976696 edel = -0.478808D-07 : SOLVER = SUBMAT + RMM3 KI= 30.037355914613 HA= 281.089602613875 XC= -23.846721373626 LO= -588.681368703194 NL= 17.368504052314 EW= 205.427388519321 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6451 167 2 6 ---- TOTAL ENERGY FOR 6451 -TH ITER= -78.605238978905 edel = -0.220888D-08 : SOLVER = SUBMAT + RMM3 KI= 30.037352803053 HA= 281.089514054344 XC= -23.846719128259 LO= -588.681279596136 NL= 17.368504368772 EW= 205.427388519321 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6452 167 2 7 ---- TOTAL ENERGY FOR 6452 -TH ITER= -78.605238979142 edel = -0.236597D-09 : SOLVER = SUBMAT + RMM3 KI= 30.037356324506 HA= 281.089618534913 XC= -23.846719954915 LO= -588.681393233561 NL= 17.368510830594 EW= 205.427388519321 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.2366D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.969178288977D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 6452 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.294330 5.410137 12.029183 -0.000049 0.000000 0.000968 0.000969 !forc 2 11 9.859802 1.803379 33.634673 0.000049 0.000000 -0.000968 0.000969 !forc 3 2 8.412417 5.410137 10.620083 -0.000009 0.000000 0.000881 0.000881 !forc 4 12 5.741716 1.803379 35.043773 0.000009 0.000000 -0.000881 0.000881 !forc 5 3 3.807095 1.803379 9.297676 0.000054 0.000000 0.000724 0.000726 !forc 6 13 10.347037 5.410137 36.366179 -0.000054 0.000000 -0.000724 0.000726 !forc 7 4 10.467197 1.803379 9.122133 -0.000004 0.000000 0.000723 0.000723 !forc 8 14 3.686935 5.410137 36.541722 0.000004 0.000000 -0.000723 0.000723 !forc 9 5 0.061860 1.803379 6.847131 0.000019 0.000000 0.000556 0.000556 !forc 10 15 -0.142560 5.410137 38.840987 -0.000019 0.000000 -0.000556 0.000556 STRESS TENSOR KI 0.0042432050 0.0000000000 0.0000094250 0.0000000000 0.0042504949 0.0000000000 0.0000094250 0.0000000000 0.0043116180 STRESS TENSOR G1 -0.0004210002 -0.0000000000 -0.0000044926 -0.0000000000 -0.0004192927 -0.0000000000 -0.0000044926 -0.0000000000 -0.0004311743 STRESS TENSOR G2 0.0002983221 0.0000000000 0.0000029794 0.0000000000 0.0002982200 0.0000000000 0.0000029794 0.0000000000 0.0003044706 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014345915 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014345915 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014345915 STRESS TENSOR XC -0.0015572696 -0.0000000000 -0.0000015132 -0.0000000000 -0.0015556643 -0.0000000000 -0.0000015132 -0.0000000000 -0.0015612952 STRESS TENSOR LO -0.1210640252 -0.0000000000 0.0011037423 -0.0000000000 -0.1229716376 -0.0000000000 0.0011037423 -0.0000000000 0.1166460536 STRESS TENSOR HA 0.0584082346 0.0000000000 -0.0003704092 0.0000000000 0.0592060725 0.0000000000 -0.0003704092 0.0000000000 -0.0576981001 STRESS TENSOR NL 0.0051929666 0.0000000000 -0.0000521870 0.0000000000 0.0051956815 0.0000000000 -0.0000521870 0.0000000000 0.0051618423 STRESS TENSOR EW 0.0547787365 0.0000000000 -0.0006887867 0.0000000000 0.0558708211 0.0000000000 -0.0006887867 0.0000000000 -0.0668613665 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000018479 -0.0000000000 0.0000002711 -0.0000000000 -0.0000042319 -0.0000000000 0.0000002711 -0.0000000000 -0.0000012480 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000018479 -0.0000000000 0.0000002711 -0.0000000000 -0.0000042319 -0.0000000000 0.0000002711 -0.0000000000 -0.0000012480 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.29433000 5.41013722 12.02918258 0.3031711 0.7500000 0.2634501 !ion 2 8.41241670 5.41013722 10.62008254 0.5922936 0.7500000 0.2327619 !ion 3 3.80709497 1.80337907 9.29767625 0.2686037 0.2500000 0.2036458 !ion 4 10.46719716 1.80337907 9.12213297 0.7364570 0.2500000 0.2000520 !ion 5 0.06185992 1.80337907 6.84713052 0.0051953 0.2500000 0.1498695 !ion 6 6.98514519 1.80337907 6.17279048 0.4914754 0.2500000 0.1353681 !ion 7 0.00129527 5.41013722 4.20372722 0.0006126 0.7500000 0.0920095 !ion 8 7.12959198 5.41013722 3.60275731 0.5013039 0.7500000 0.0791217 !ion 9 3.36955519 5.41013722 1.28851914 0.2368726 0.7500000 0.0283283 !ion 10 10.87601405 5.41013722 1.27693266 0.7642030 0.7500000 0.0283547 !ion 11 9.85980231 1.80337907 33.63467285 0.6968289 0.2500000 0.7365499 !ion 12 5.74171562 1.80337907 35.04377289 0.4077064 0.2500000 0.7672381 !ion 13 10.34703735 5.41013722 36.36617918 0.7313963 0.7500000 0.7963542 !ion 14 3.68693516 5.41013722 36.54172246 0.2635430 0.7500000 0.7999480 !ion 15 -0.14256015 5.41013722 38.84098735 -0.0051953 0.7500000 0.8501305 !ion 16 7.16898713 5.41013722 39.49106495 0.5085246 0.7500000 0.8646319 !ion 17 -0.08199551 1.80337907 41.48439065 -0.0006126 0.2500000 0.9079905 !ion 18 7.02454034 1.80337907 42.06109812 0.4986961 0.2500000 0.9208783 !ion 19 10.78457713 1.80337907 44.37533629 0.7631274 0.2500000 0.9716717 !ion 20 3.27811827 1.80337907 44.38692277 0.2357970 0.2500000 0.9716453 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.06105580 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.006921 0.017802 0.024856 0.071968 0.083356 0.099843 ik = 2 0.030768 0.043719 0.050299 0.099344 0.100602 0.130677 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07400 3 1 2 15 m_ES_Vnonlocal_W 0.04000 8 2 3 11 betar_dot_Psi 0.03100 10 3 4 13 m_ES_WF_in_Rspace(1) 0.03000 36 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01400 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00600 2 8 9 10 modified_gram_schmidt 0.00200 2 9 10 23 m_CD_hardpart 0.00100 1 10 11 28 m_Force_term_Elocal_and_Epc 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303171 0.750000 0.263450 4.2943 5.4101 12.0292 1 1 1 !** 2 0.592294 0.750000 0.232762 8.4124 5.4101 10.6201 1 1 1 !** 3 0.268604 0.250000 0.203646 3.8071 1.8034 9.2977 1 1 1 !** 4 0.736457 0.250000 0.200052 10.4672 1.8034 9.1221 1 1 1 !** 5 0.005195 0.250000 0.149870 0.0619 1.8034 6.8471 1 1 1 !** 6 0.491475 0.250000 0.135368 6.9851 1.8034 6.1728 1 1 1 !** 7 0.000613 0.750000 0.092010 0.0013 5.4101 4.2037 1 1 1 !** 8 0.501304 0.750000 0.079122 7.1296 5.4101 3.6028 1 1 1 !** 9 0.236873 0.750000 0.028328 3.3696 5.4101 1.2885 1 1 1 !** 10 0.764203 0.750000 0.028355 10.8760 5.4101 1.2769 1 1 1 !** 11 0.696829 0.250000 0.736550 9.8598 1.8034 33.6347 1 1 1 !** 12 0.407706 0.250000 0.767238 5.7417 1.8034 35.0438 1 1 1 !** 13 0.731396 0.750000 0.796354 10.3470 5.4101 36.3662 1 1 1 !** 14 0.263543 0.750000 0.799948 3.6869 5.4101 36.5417 1 1 1 !** 15 -0.005195 0.750000 0.850130 -0.1426 5.4101 38.8410 1 1 1 !** 16 0.508525 0.750000 0.864632 7.1690 5.4101 39.4911 1 1 1 !** 17 -0.000613 0.250000 0.907990 -0.0820 1.8034 41.4844 1 1 1 !** 18 0.498696 0.250000 0.920878 7.0245 1.8034 42.0611 1 1 1 !** 19 0.763127 0.250000 0.971672 10.7846 1.8034 44.3753 1 1 1 !** 20 0.235797 0.250000 0.971645 3.2781 1.8034 44.3869 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2348325540 -0.0000000000 -0.0242624492 b_vector -0.0000000000 7.2135162959 -0.0000000000 c_vector -0.0807002362 0.0000000000 45.6881178768 -- stress tensor obtained from iteration_unit_cell 167 -- 0.0000018479 -0.0000000000 0.0000002711 -0.0000000000 -0.0000042319 -0.0000000000 0.0000002711 -0.0000000000 -0.0000012480 -- current cps and pos -- 4.2943300049 5.4101372219 12.0291825783 0.3031711453 0.7500000000 0.2634500788 8.4124166974 5.4101372219 10.6200825423 0.5922936294 0.7500000000 0.2327618981 3.8070949684 1.8033790740 9.2976762450 0.2686037379 0.2500000000 0.2036457981 10.4671971554 1.8033790740 9.1221329686 0.7364569525 0.2500000000 0.2000520407 0.0618599165 1.8033790740 6.8471305235 0.0051953138 0.2500000000 0.1498695261 6.9851451897 1.8033790740 6.1727904751 0.4914753583 0.2500000000 0.1353681254 0.0012952730 5.4101372219 4.2037272247 0.0006126144 0.7500000000 0.0920095264 7.1295919828 5.4101372219 3.6027573100 0.5013039032 0.7500000000 0.0791216697 3.3695551906 5.4101372219 1.2885191389 0.2368725644 0.7500000000 0.0283282899 10.8760140489 5.4101372219 1.2769326613 0.7642030379 0.7500000000 0.0283547268 9.8598023129 1.8033790740 33.6346728493 0.6968288547 0.2500000000 0.7365499212 5.7417156205 1.8033790740 35.0437728853 0.4077063706 0.2500000000 0.7672381019 10.3470373494 5.4101372219 36.3661791826 0.7313962621 0.7500000000 0.7963542019 3.6869351625 5.4101372219 36.5417224590 0.2635430475 0.7500000000 0.7999479593 -0.1425601527 5.4101372219 38.8409873533 -0.0051953138 0.7500000000 0.8501304739 7.1689871281 5.4101372219 39.4910649525 0.5085246417 0.7500000000 0.8646318746 -0.0819955092 1.8033790740 41.4843906521 -0.0006126144 0.2500000000 0.9079904736 7.0245403350 1.8033790740 42.0610981176 0.4986960968 0.2500000000 0.9208783303 10.7845771272 1.8033790740 44.3753362887 0.7631274356 0.2500000000 0.9716717101 3.2781182689 1.8033790740 44.3869227663 0.2357969621 0.2500000000 0.9716452732 -- max. stress : 0.0000042319 -- -- force acting on the unit cell -- a_vector 0.0000262980 0.0000000000 0.0000038900 b_vector -0.0000000000 -0.0000305268 0.0000000000 c_vector 0.0000122391 -0.0000000000 -0.0000570396 !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0002795366 -0.0000000000 0.0000449191 b_vector -0.0000000000 -0.0010088129 -0.0000000000 c_vector 0.0001375396 0.0000000000 -0.0061540228 max: 0.0061540228 -- new lattice -- a_vector 14.2351120906 -0.0000000000 -0.0242175301 b_vector -0.0000000000 7.2125074830 -0.0000000000 c_vector -0.0805626966 0.0000000000 45.6819638540 -- new cps and pos -- 4.2944509872 5.4093806123 12.0275749187 0.3031711453 0.7500000000 0.2634500788 8.4126142791 5.4093806123 10.6186767256 0.5922936294 0.7500000000 0.2327618981 3.8071980624 1.8031268708 9.2964350696 0.2686037379 0.2500000000 0.2036457981 10.4674305371 1.8031268708 9.1209349248 0.7364569525 0.2500000000 0.2000520407 0.0618819818 1.8031268708 6.8462084564 0.0051953138 0.2500000000 0.1498695261 6.9853011935 1.8031268708 6.1719794932 0.4914753583 0.2500000000 0.1353681254 0.0013080992 5.4093806123 4.2031610235 0.0006126144 0.7500000000 0.0920095264 7.1297429980 5.4093806123 3.6022929116 0.5013039032 0.7500000000 0.0791216697 3.3696253015 5.4093806123 1.2883554461 0.2368725644 0.7500000000 0.0283282899 10.8762315716 5.4093806123 1.2767924930 0.7642030379 0.7500000000 0.0283547268 9.8600984069 1.8031268708 33.6301714053 0.6968288547 0.2500000000 0.7365499212 5.7419351149 1.8031268708 35.0390695983 0.4077063706 0.2500000000 0.7672381019 10.3473513317 5.4093806123 36.3613112543 0.7313962621 0.7500000000 0.7963542019 3.6871188569 5.4093806123 36.5368113991 0.2635430475 0.7500000000 0.7999479593 -0.1424446784 5.4093806123 38.8357553976 -0.0051953138 0.7500000000 0.8501304739 7.1692482005 5.4093806123 39.4857668307 0.5085246417 0.7500000000 0.8646318746 -0.0818707959 1.8031268708 41.4788028305 -0.0006126144 0.2500000000 0.9079904736 7.0248063961 1.8031268708 42.0554534123 0.4986960968 0.2500000000 0.9208783303 10.7849240926 1.8031268708 44.3693908778 0.7631274356 0.2500000000 0.9716717101 3.2783178225 1.8031268708 44.3809538309 0.2357969621 0.2500000000 0.9716452732 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4414 0.0000 0.0002 14.2351 -0.0000 -0.0806 0.0000 0.8712 0.0000 -0.0000 7.2125 0.0000 0.0008 -0.0000 0.1375 -0.0242 -0.0000 45.6820 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.23513 a2= 7.21251 a3= 45.68203 a.u. a = 90.00000 b = 90.19852 g = 90.00000 deg. axis angle 19.18489 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4414 0.0000 0.0002 14.2351 -0.0000 -0.0806 0.0000 0.8712 0.0000 -0.0000 7.2125 0.0000 0.0008 -0.0000 0.1375 -0.0242 -0.0000 45.6820 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.294450987 5.409380612 12.027574919 0.000000000 2 8.412614279 5.409380612 10.618676726 0.000000000 3 3.807198062 1.803126871 9.296435070 0.000000000 4 10.467430537 1.803126871 9.120934925 0.000000000 5 0.061881982 1.803126871 6.846208456 0.000000000 6 6.985301194 1.803126871 6.171979493 0.000000000 7 0.001308099 5.409380612 4.203161024 0.000000000 8 7.129742998 5.409380612 3.602292912 0.000000000 9 3.369625301 5.409380612 1.288355446 0.000000000 10 10.876231572 5.409380612 1.276792493 0.000000000 11 9.860098407 1.803126871 33.630171405 0.000000000 12 5.741935115 1.803126871 35.039069598 0.000000000 13 10.347351332 5.409380612 36.361311254 0.000000000 14 3.687118857 5.409380612 36.536811399 0.000000000 15 -0.142444678 5.409380612 38.835755398 0.000000000 16 7.169248200 5.409380612 39.485766831 0.000000000 17 -0.081870796 1.803126871 41.478802830 0.000000000 18 7.024806396 1.803126871 42.055453412 0.000000000 19 10.784924093 1.803126871 44.369390878 0.000000000 20 3.278317822 1.803126871 44.380953831 0.000000000 === Symmetrized internal coordinates === 1 0.303171145 0.750000000 0.263450079 2 0.592293629 0.750000000 0.232761898 3 0.268603738 0.250000000 0.203645798 4 0.736456953 0.250000000 0.200052041 5 0.005195314 0.250000000 0.149869526 6 0.491475358 0.250000000 0.135368125 7 0.000612614 0.750000000 0.092009526 8 0.501303903 0.750000000 0.079121670 9 0.236872564 0.750000000 0.028328290 10 0.764203038 0.750000000 0.028354727 11 0.696828855 0.250000000 0.736549921 12 0.407706371 0.250000000 0.767238102 13 0.731396262 0.750000000 0.796354202 14 0.263543047 0.750000000 0.799947959 15 -0.005195314 0.750000000 0.850130474 16 0.508524642 0.750000000 0.864631875 17 -0.000612614 0.250000000 0.907990474 18 0.498696097 0.250000000 0.920878330 19 0.763127436 0.250000000 0.971671710 20 0.235796962 0.250000000 0.971645273 === Lattice parameters === a ,b ,c = 14.23513269 7.21250748 45.68203489 Bohr alpha,beta,gamma = 90.00000000 90.19851874 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 -0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 3.6063 0.0000 1.0000 0.0000 0.5000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 3.6063 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 59 KNXP,KNYP,KNZP = 19 10 59 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 59 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5085 40521 40521 !pwBS kgp_reduced = 40521 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40521 !kgp = 40521 !kgp_reduced = 40521 !|| ista_kngp, iend_kngp = 1, 2027, mp_kngp = 2027, kngp = 40521 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 788 n_rGpv = 19 10 59 mmdim = 38 20 118 !pwBS: g_list size = 38 20 118 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 116526720 155543360 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 170121152 165543360 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3267 0.0686 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1089 0.0686 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5104 5104 6335 !# JJT(=sum(iba)) = 10149 MEAN GRV = 3.99975451 !# pwbs kg_gamma = 0 ! iba( 1) = 5045, nbase( 5045, 1) = 6335 ! iba( 2) = 5104, nbase( 5104, 2) = 5731 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2027, mp_kgpm = 2027, kgpm = 40521 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5045 <> !|| ik = 2 iba( 2) = 5104 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002035725174 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2035725174D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40521 newldg = 13461 Ewald sum = 0.205416767228D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.87200 1 1 2 8 m_XC_cal_potential 0.08700 4 2 3 15 m_ES_Vnonlocal_W 0.04000 8 3 4 11 betar_dot_Psi 0.03700 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03600 42 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 16 evolve_WFs_in_subspace 0.01400 2 8 9 4 m_PP_local_part 0.01400 1 9 10 12 energy_eigen_values 0.01200 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00400 4 12 13 23 m_CD_hardpart 0.00100 1 13 14 28 m_Force_term_Elocal_and_Epc 0.00100 1 14 15 30 m_CD_wd_chgq 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 6453 168 1 1 ---- TOTAL ENERGY FOR 6453 -TH ITER= -48.673167474426 edel = 0.299321D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.380478358861 HA= 214.730053569587 XC= -21.924191309354 LO= -515.976741951310 NL= 17.700466629586 EW= 205.416767228205 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1028, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 6453) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05700 22.01 6 1 2 17 decide_correction_vector 0.05400 20.85 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.22 54 3 4 15 m_ES_Vnonlocal_W 0.04200 16.22 8 4 5 20 prepare_Hloc_phi 0.04100 15.83 6 5 6 11 betar_dot_Psi 0.03000 11.58 10 6 7 8 m_XC_cal_potential 0.02400 9.27 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.02 2 8 9 22 m_CD_softpart 0.00700 2.70 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.32 6 10 Total cputime of ( 6453 )-th iteration 0.25900 / 1401.678 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6454 168 1 2 ---- TOTAL ENERGY FOR 6454 -TH ITER= -76.059183069587 edel = -0.273860D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.758841150476 HA= 300.203936359067 XC= -24.284806639417 LO= -611.012391291527 NL= 20.858470123609 EW= 205.416767228205 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 185, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6455 168 1 3 ---- TOTAL ENERGY FOR 6455 -TH ITER= -77.806796618940 edel = -0.174761D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.644488467434 HA= 297.470126975067 XC= -24.383552203089 LO= -607.637865182969 NL= 19.683238096412 EW= 205.416767228205 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6456 168 1 4 ---- TOTAL ENERGY FOR 6456 -TH ITER= -78.202066047948 edel = -0.395269D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.199459319192 HA= 295.030115264952 XC= -24.273818509696 LO= -604.484308120222 NL= 18.909718769622 EW= 205.416767228205 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6457 168 1 5 ---- TOTAL ENERGY FOR 6457 -TH ITER= -78.433635396148 edel = -0.231569D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.315181717379 HA= 291.371678320965 XC= -23.955634569157 LO= -599.212428824305 NL= 17.630800730766 EW= 205.416767228205 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6458 168 1 6 ---- TOTAL ENERGY FOR 6458 -TH ITER= -78.462938566528 edel = -0.293032D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.327336456445 HA= 290.694444841550 XC= -23.957256568814 LO= -598.546502016581 NL= 17.602271492667 EW= 205.416767228205 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6459 168 1 7 ---- TOTAL ENERGY FOR 6459 -TH ITER= -78.524476716168 edel = -0.615381D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.307842724713 HA= 288.388261592472 XC= -23.951189982996 LO= -596.181486592533 NL= 17.495328313972 EW= 205.416767228205 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6460 168 1 8 ---- TOTAL ENERGY FOR 6460 -TH ITER= -78.538554766560 edel = -0.140781D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.268841071216 HA= 287.748166704161 XC= -23.936519463242 LO= -595.492230198560 NL= 17.456419891661 EW= 205.416767228205 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 15, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6461 168 1 9 ---- TOTAL ENERGY FOR 6461 -TH ITER= -78.574808230410 edel = -0.362535D-01 : SOLVER = SUBMAT + RMM3 KI= 30.177006629036 HA= 285.484420759766 XC= -23.900693692617 LO= -593.175868088932 NL= 17.423558934132 EW= 205.416767228205 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1073, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 6461) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.16 8 1 2 11 betar_dot_Psi 0.03000 18.87 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 18.24 36 3 4 8 m_XC_cal_potential 0.02400 15.09 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.18 2 5 6 22 m_CD_softpart 0.00700 4.40 1 6 7 12 energy_eigen_values 0.00600 3.77 2 7 8 10 modified_gram_schmidt 0.00200 1.26 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 6461 )-th iteration 0.15900 / 1403.653 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6462 168 1 10 ---- TOTAL ENERGY FOR 6462 -TH ITER= -78.587655481370 edel = -0.128473D-01 : SOLVER = SUBMAT + RMM3 KI= 30.128846679502 HA= 284.135270234196 XC= -23.883079225846 LO= -591.787708514720 NL= 17.402248117293 EW= 205.416767228205 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 489, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6463 168 1 11 ---- TOTAL ENERGY FOR 6463 -TH ITER= -78.592526924224 edel = -0.487144D-02 : SOLVER = SUBMAT + RMM3 KI= 30.128677585268 HA= 283.919376699289 XC= -23.883350905020 LO= -591.576769633963 NL= 17.402772101997 EW= 205.416767228205 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3310, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6464 168 1 12 ---- TOTAL ENERGY FOR 6464 -TH ITER= -78.596018347573 edel = -0.349142D-02 : SOLVER = SUBMAT + RMM3 KI= 30.126770767826 HA= 282.692063919167 XC= -23.882239794986 LO= -590.354380134795 NL= 17.404999667009 EW= 205.416767228205 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4086, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6465 168 1 13 ---- TOTAL ENERGY FOR 6465 -TH ITER= -78.603164656330 edel = -0.714631D-02 : SOLVER = SUBMAT + RMM3 KI= 30.086550166410 HA= 281.517848681054 XC= -23.865858132052 LO= -589.148989187715 NL= 17.390516587770 EW= 205.416767228205 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4137, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6466 168 1 14 ---- TOTAL ENERGY FOR 6466 -TH ITER= -78.602876771443 edel = 0.287885D-03 : SOLVER = SUBMAT + RMM3 KI= 30.050289162741 HA= 280.699634115447 XC= -23.850189235949 LO= -588.297227590365 NL= 17.377849548478 EW= 205.416767228205 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3870, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6467 168 1 15 ---- TOTAL ENERGY FOR 6467 -TH ITER= -78.604799548362 edel = -0.192278D-02 : SOLVER = SUBMAT + RMM3 KI= 30.048492635967 HA= 280.839481779041 XC= -23.850556048003 LO= -588.429741104190 NL= 17.370755960619 EW= 205.416767228205 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2246, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6468 168 1 16 ---- TOTAL ENERGY FOR 6468 -TH ITER= -78.605054029056 edel = -0.254481D-03 : SOLVER = SUBMAT + RMM3 KI= 30.049766110160 HA= 281.283492318202 XC= -23.851265202580 LO= -588.876008816841 NL= 17.372194333798 EW= 205.416767228205 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 115, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6469 168 1 17 ---- TOTAL ENERGY FOR 6469 -TH ITER= -78.605111649401 edel = -0.576203D-04 : SOLVER = SUBMAT + RMM3 KI= 30.046031743224 HA= 281.294880738887 XC= -23.850379762438 LO= -588.882841715997 NL= 17.370430118717 EW= 205.416767228205 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6470 168 1 18 ---- TOTAL ENERGY FOR 6470 -TH ITER= -78.605087023619 edel = 0.246258D-04 : SOLVER = SUBMAT + RMM3 KI= 30.045231578367 HA= 281.321290897144 XC= -23.850178223333 LO= -588.908903867782 NL= 17.370705363780 EW= 205.416767228205 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6471 168 1 19 ---- TOTAL ENERGY FOR 6471 -TH ITER= -78.605170172111 edel = -0.831485D-04 : SOLVER = SUBMAT + RMM3 KI= 30.042402515237 HA= 281.216963459568 XC= -23.848910976224 LO= -588.802117705415 NL= 17.369725306517 EW= 205.416767228205 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6472 168 1 20 ---- TOTAL ENERGY FOR 6472 -TH ITER= -78.605204215562 edel = -0.340435D-04 : SOLVER = SUBMAT + RMM3 KI= 30.039817150835 HA= 281.085490325214 XC= -23.847795844951 LO= -588.668504880446 NL= 17.369021805581 EW= 205.416767228205 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6473 168 1 21 ---- TOTAL ENERGY FOR 6473 -TH ITER= -78.605207521836 edel = -0.330627D-05 : SOLVER = SUBMAT + RMM3 KI= 30.039983010118 HA= 281.065284179569 XC= -23.847857773692 LO= -588.648628042081 NL= 17.369243876044 EW= 205.416767228205 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6474 168 1 22 ---- TOTAL ENERGY FOR 6474 -TH ITER= -78.605208207797 edel = -0.685960D-06 : SOLVER = SUBMAT + RMM3 KI= 30.039957517694 HA= 281.054150434635 XC= -23.847826031469 LO= -588.637472159248 NL= 17.369214802386 EW= 205.416767228205 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6475 168 1 23 ---- TOTAL ENERGY FOR 6475 -TH ITER= -78.605209688779 edel = -0.148098D-05 : SOLVER = SUBMAT + RMM3 KI= 30.040208370138 HA= 281.065892786026 XC= -23.847931895263 LO= -588.649511525810 NL= 17.369365347926 EW= 205.416767228205 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6476 168 1 24 ---- TOTAL ENERGY FOR 6476 -TH ITER= -78.605210219117 edel = -0.530338D-06 : SOLVER = SUBMAT + RMM3 KI= 30.040250641685 HA= 281.070141960531 XC= -23.847946593146 LO= -588.653813266068 NL= 17.369389809678 EW= 205.416767228205 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 6476) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04200 24.00 8 1 2 8 m_XC_cal_potential 0.03600 20.57 2 2 3 11 betar_dot_Psi 0.03000 17.14 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02900 16.57 36 4 5 16 evolve_WFs_in_subspace 0.01500 8.57 2 5 6 22 m_CD_softpart 0.00700 4.00 1 6 7 12 energy_eigen_values 0.00500 2.86 2 7 8 10 modified_gram_schmidt 0.00200 1.14 2 8 9 25 m_CD_mix_pulay 0.00200 1.14 1 9 10 23 m_CD_hardpart 0.00100 0.57 1 10 Total cputime of ( 6476 )-th iteration 0.17500 / 1406.063 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6477 168 1 25 ---- TOTAL ENERGY FOR 6477 -TH ITER= -78.605210619323 edel = -0.400207D-06 : SOLVER = SUBMAT + RMM3 KI= 30.040357807840 HA= 281.077823098070 XC= -23.847984948239 LO= -588.661597668984 NL= 17.369423863784 EW= 205.416767228205 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 6477) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.62 8 1 2 11 betar_dot_Psi 0.03100 19.37 10 2 3 13 m_ES_WF_in_Rspace(1) 0.03000 18.75 36 3 4 8 m_XC_cal_potential 0.02400 15.00 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.12 2 5 6 22 m_CD_softpart 0.00700 4.38 1 6 7 12 energy_eigen_values 0.00500 3.12 2 7 8 10 modified_gram_schmidt 0.00200 1.25 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 10 25 m_CD_mix_pulay 0.00100 0.62 1 10 Total cputime of ( 6477 )-th iteration 0.16000 / 1406.223 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6478 168 1 26 ---- TOTAL ENERGY FOR 6478 -TH ITER= -78.605210706466 edel = -0.871424D-07 : SOLVER = SUBMAT + RMM3 KI= 30.040495322519 HA= 281.088388583958 XC= -23.848033183772 LO= -588.672314293611 NL= 17.369485636235 EW= 205.416767228205 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6479 168 1 27 ---- TOTAL ENERGY FOR 6479 -TH ITER= -78.605210818963 edel = -0.112497D-06 : SOLVER = SUBMAT + RMM3 KI= 30.040399949333 HA= 281.081897633414 XC= -23.847993387514 LO= -588.665702062730 NL= 17.369419820329 EW= 205.416767228205 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6480 168 1 28 ---- TOTAL ENERGY FOR 6480 -TH ITER= -78.605210861720 edel = -0.427566D-07 : SOLVER = SUBMAT + RMM3 KI= 30.040386609273 HA= 281.081286187055 XC= -23.847987035308 LO= -588.665077477774 NL= 17.369413626830 EW= 205.416767228205 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6481 168 1 29 ---- TOTAL ENERGY FOR 6481 -TH ITER= -78.605210886876 edel = -0.251559D-07 : SOLVER = SUBMAT + RMM3 KI= 30.040402384924 HA= 281.082387450340 XC= -23.847993958864 LO= -588.666187991073 NL= 17.369413999593 EW= 205.416767228205 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6482 168 1 30 ---- TOTAL ENERGY FOR 6482 -TH ITER= -78.605210897991 edel = -0.111153D-07 : SOLVER = SUBMAT + RMM3 KI= 30.040389568085 HA= 281.082199454119 XC= -23.847989543409 LO= -588.665987755385 NL= 17.369410150394 EW= 205.416767228205 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6483 168 1 31 ---- TOTAL ENERGY FOR 6483 -TH ITER= -78.605210903276 edel = -0.528463D-08 : SOLVER = SUBMAT + RMM3 KI= 30.040387981103 HA= 281.081961237306 XC= -23.847988687193 LO= -588.665747359907 NL= 17.369408697210 EW= 205.416767228205 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6484 168 1 32 ---- TOTAL ENERGY FOR 6484 -TH ITER= -78.605210906808 edel = -0.353251D-08 : SOLVER = SUBMAT + RMM3 KI= 30.040380664683 HA= 281.081513515762 XC= -23.847985631947 LO= -588.665290083533 NL= 17.369403400022 EW= 205.416767228205 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6485 168 1 33 ---- TOTAL ENERGY FOR 6485 -TH ITER= -78.605210908310 edel = -0.150220D-08 : SOLVER = SUBMAT + RMM3 KI= 30.040378612465 HA= 281.081500668705 XC= -23.847984681383 LO= -588.665274056900 NL= 17.369401320598 EW= 205.416767228205 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1502D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.101798832361D-02 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 6485 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.294451 5.409381 12.027575 -0.000042 0.000000 0.001017 0.001018 !forc 2 11 9.860098 1.803127 33.630171 0.000042 0.000000 -0.001017 0.001018 !forc 3 2 8.412614 5.409381 10.618677 -0.000039 0.000000 0.000914 0.000915 !forc 4 12 5.741935 1.803127 35.039070 0.000039 0.000000 -0.000914 0.000915 !forc 5 4 10.467431 1.803127 9.120935 0.000031 0.000000 0.000728 0.000728 !forc 6 14 3.687119 5.409381 36.536811 -0.000031 0.000000 -0.000728 0.000728 !forc 7 13 10.347351 5.409381 36.361311 -0.000041 0.000000 -0.000710 0.000712 !forc 8 3 3.807198 1.803127 9.296435 0.000041 0.000000 0.000710 0.000712 !forc 9 5 0.061882 1.803127 6.846208 0.000022 0.000000 0.000594 0.000595 !forc 10 15 -0.142445 5.409381 38.835755 -0.000022 0.000000 -0.000594 0.000595 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 40521 newldg = 13461 Ewald sum = 0.205211244511D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 6485) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 20.00 8 1 2 11 betar_dot_Psi 0.03600 17.56 12 2 3 8 m_XC_cal_potential 0.03500 17.07 3 3 4 13 m_ES_WF_in_Rspace(1) 0.02900 14.15 42 4 5 26 m_Force_term_drv_of_flmt 0.01500 7.32 1 5 6 16 evolve_WFs_in_subspace 0.01300 6.34 2 6 7 12 energy_eigen_values 0.00900 4.39 4 7 8 22 m_CD_softpart 0.00700 3.41 1 8 9 10 modified_gram_schmidt 0.00500 2.44 4 9 10 25 m_CD_mix_pulay 0.00100 0.49 1 10 Total cputime of ( 6485 )-th iteration 0.20500 / 1407.548 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6486 168 2 1 ---- TOTAL ENERGY FOR 6486 -TH ITER= -78.605236607878 edel = -0.256996D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.036884729194 HA= 280.878872270550 XC= -23.846545008351 LO= -588.253926248481 NL= 17.368233138117 EW= 205.211244511092 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 6486) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05700 22.01 6 1 2 17 decide_correction_vector 0.05500 21.24 6 2 3 15 m_ES_Vnonlocal_W 0.04200 16.22 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04100 15.83 54 4 5 20 prepare_Hloc_phi 0.04000 15.44 6 5 6 11 betar_dot_Psi 0.03000 11.58 10 6 7 8 m_XC_cal_potential 0.02400 9.27 2 7 8 16 evolve_WFs_in_subspace 0.01200 4.63 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.70 6 9 10 22 m_CD_softpart 0.00700 2.70 1 10 Total cputime of ( 6486 )-th iteration 0.25900 / 1407.807 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6487 168 2 2 ---- TOTAL ENERGY FOR 6487 -TH ITER= -78.605236681360 edel = -0.734821D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.036784793938 HA= 280.869263438909 XC= -23.846512930430 LO= -588.244399761593 NL= 17.368383266725 EW= 205.211244511092 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6488 168 2 3 ---- TOTAL ENERGY FOR 6488 -TH ITER= -78.605236768894 edel = -0.875334D-07 : SOLVER = SUBMAT + RMM3 KI= 30.036845188233 HA= 280.871221177283 XC= -23.846538870082 LO= -588.246443590421 NL= 17.368434815003 EW= 205.211244511092 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 6488) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03900 24.53 8 1 2 11 betar_dot_Psi 0.03100 19.50 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 17.61 36 3 4 8 m_XC_cal_potential 0.02400 15.09 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.18 2 5 6 22 m_CD_softpart 0.00700 4.40 1 6 7 12 energy_eigen_values 0.00500 3.14 2 7 8 10 modified_gram_schmidt 0.00200 1.26 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 6488 )-th iteration 0.15900 / 1408.225 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6489 168 2 4 ---- TOTAL ENERGY FOR 6489 -TH ITER= -78.605236838673 edel = -0.697789D-07 : SOLVER = SUBMAT + RMM3 KI= 30.036895344470 HA= 280.873814506906 XC= -23.846556330561 LO= -588.249093173152 NL= 17.368458302573 EW= 205.211244511092 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6490 168 2 5 ---- TOTAL ENERGY FOR 6490 -TH ITER= -78.605236887899 edel = -0.492268D-07 : SOLVER = SUBMAT + RMM3 KI= 30.036977576956 HA= 280.878826829852 XC= -23.846587015574 LO= -588.254215391321 NL= 17.368516601096 EW= 205.211244511092 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6491 168 2 6 ---- TOTAL ENERGY FOR 6491 -TH ITER= -78.605236890142 edel = -0.224236D-08 : SOLVER = SUBMAT + RMM3 KI= 30.036974327438 HA= 280.878750803559 XC= -23.846584711546 LO= -588.254138648213 NL= 17.368516827529 EW= 205.211244511092 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6492 168 2 7 ---- TOTAL ENERGY FOR 6492 -TH ITER= -78.605236890404 edel = -0.262389D-09 : SOLVER = SUBMAT + RMM3 KI= 30.036977691586 HA= 280.878851250607 XC= -23.846585452180 LO= -588.254247960620 NL= 17.368523069111 EW= 205.211244511092 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.2624D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.954103505364D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 6492 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.294302 5.409381 12.031135 -0.000052 0.000000 0.000953 0.000954 !forc 2 11 9.860247 1.803127 33.626612 0.000052 0.000000 -0.000953 0.000954 !forc 3 2 8.412478 5.409381 10.621875 -0.000016 0.000000 0.000866 0.000866 !forc 4 12 5.742071 1.803127 35.035871 0.000016 0.000000 -0.000866 0.000866 !forc 5 3 3.807340 1.803127 9.298922 0.000058 0.000000 0.000719 0.000721 !forc 6 13 10.347209 5.409381 36.358825 -0.000058 0.000000 -0.000719 0.000721 !forc 7 4 10.467540 1.803127 9.123481 -0.000008 0.000000 0.000708 0.000708 !forc 8 14 3.687010 5.409381 36.534265 0.000008 0.000000 -0.000708 0.000708 !forc 9 5 0.061957 1.803127 6.848289 0.000021 0.000000 0.000548 0.000548 !forc 10 15 -0.142520 5.409381 38.833675 -0.000021 0.000000 -0.000548 0.000548 STRESS TENSOR KI 0.0042441487 0.0000000000 0.0000094037 0.0000000000 0.0042518833 0.0000000000 0.0000094037 0.0000000000 0.0043123891 STRESS TENSOR G1 -0.0004211059 -0.0000000000 -0.0000044965 -0.0000000000 -0.0004194014 -0.0000000000 -0.0000044965 -0.0000000000 -0.0004312614 STRESS TENSOR G2 0.0002983986 0.0000000000 0.0000029819 0.0000000000 0.0002982987 0.0000000000 0.0000029819 0.0000000000 0.0003045340 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014349517 0.0000000000 0.0000000000 0.0000000000 -0.0014349517 -0.0000000000 0.0000000000 -0.0000000000 -0.0014349517 STRESS TENSOR XC -0.0015576589 0.0000000000 -0.0000015145 0.0000000000 -0.0015560544 -0.0000000000 -0.0000015145 -0.0000000000 -0.0015616791 STRESS TENSOR LO -0.1210026424 0.0000000000 0.0011032765 0.0000000000 -0.1229117044 0.0000000000 0.0011032765 0.0000000000 0.1165833947 STRESS TENSOR HA 0.0583778658 -0.0000000000 -0.0003700583 -0.0000000000 0.0591763265 -0.0000000000 -0.0003700583 -0.0000000000 -0.0576676708 STRESS TENSOR NL 0.0051942081 -0.0000000000 -0.0000522060 -0.0000000000 0.0051968918 0.0000000000 -0.0000522060 0.0000000000 0.0051632688 STRESS TENSOR EW 0.0547458096 -0.0000000000 -0.0006886503 -0.0000000000 0.0558386616 -0.0000000000 -0.0006886503 -0.0000000000 -0.0668312005 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000017309 0.0000000000 0.0000002510 0.0000000000 -0.0000039957 -0.0000000000 0.0000002510 -0.0000000000 -0.0000014979 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000017309 0.0000000000 0.0000002510 0.0000000000 -0.0000039957 -0.0000000000 0.0000002510 -0.0000000000 -0.0000014979 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.29430233 5.40938061 12.03113478 0.3031611 0.7500000 0.2635280 !ion 2 8.41247809 5.40938061 10.62187484 0.5922845 0.7500000 0.2328319 !ion 3 3.80734014 1.80312687 9.29892152 0.2686140 0.2500000 0.2037002 !ion 4 10.46753954 1.80312687 9.12348132 0.7364649 0.2500000 0.2001078 !ion 5 0.06195741 1.80312687 6.84828901 0.0052009 0.2500000 0.1499151 !ion 6 6.98542668 1.80312687 6.17392259 0.4914844 0.2500000 0.1354107 !ion 7 0.00122061 5.40938061 4.20426286 0.0006066 0.7500000 0.0920336 !ion 8 7.12978377 5.40938061 3.60323289 0.5013069 0.7500000 0.0791422 !ion 9 3.36960556 5.40938061 1.28894435 0.2368713 0.7500000 0.0283412 !ion 10 10.87622395 5.40938061 1.27721430 0.7642026 0.7500000 0.0283640 !ion 11 9.86024707 1.80312687 33.62661155 0.6968389 0.2500000 0.7364720 !ion 12 5.74207131 1.80312687 35.03587149 0.4077155 0.2500000 0.7671681 !ion 13 10.34720925 5.40938061 36.35882480 0.7313860 0.7500000 0.7962998 !ion 14 3.68700985 5.40938061 36.53426500 0.2635351 0.7500000 0.7998922 !ion 15 -0.14252011 5.40938061 38.83367485 -0.0052009 0.7500000 0.8500849 !ion 16 7.16912271 5.40938061 39.48382373 0.5085156 0.7500000 0.8645893 !ion 17 -0.08178331 1.80312687 41.47770099 -0.0006066 0.2500000 0.9079664 !ion 18 7.02476562 1.80312687 42.05451344 0.4986931 0.2500000 0.9208578 !ion 19 10.78494384 1.80312687 44.36880197 0.7631287 0.2500000 0.9716588 !ion 20 3.27832545 1.80312687 44.38053202 0.2357974 0.2500000 0.9716360 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05741280 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.006984 0.017849 0.024898 0.072024 0.083405 0.099890 ik = 2 0.030823 0.043761 0.050347 0.099423 0.100690 0.130774 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.04000 8 2 3 11 betar_dot_Psi 0.03000 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02800 36 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01300 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00500 2 8 9 10 modified_gram_schmidt 0.00300 2 9 10 23 m_CD_hardpart 0.00100 1 10 11 28 m_Force_term_Elocal_and_Epc 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303161 0.750000 0.263528 4.2943 5.4094 12.0311 1 1 1 !** 2 0.592284 0.750000 0.232832 8.4125 5.4094 10.6219 1 1 1 !** 3 0.268614 0.250000 0.203700 3.8073 1.8031 9.2989 1 1 1 !** 4 0.736465 0.250000 0.200108 10.4675 1.8031 9.1235 1 1 1 !** 5 0.005201 0.250000 0.149915 0.0620 1.8031 6.8483 1 1 1 !** 6 0.491484 0.250000 0.135411 6.9854 1.8031 6.1739 1 1 1 !** 7 0.000607 0.750000 0.092034 0.0012 5.4094 4.2043 1 1 1 !** 8 0.501307 0.750000 0.079142 7.1298 5.4094 3.6032 1 1 1 !** 9 0.236871 0.750000 0.028341 3.3696 5.4094 1.2889 1 1 1 !** 10 0.764203 0.750000 0.028364 10.8762 5.4094 1.2772 1 1 1 !** 11 0.696839 0.250000 0.736472 9.8602 1.8031 33.6266 1 1 1 !** 12 0.407716 0.250000 0.767168 5.7421 1.8031 35.0359 1 1 1 !** 13 0.731386 0.750000 0.796300 10.3472 5.4094 36.3588 1 1 1 !** 14 0.263535 0.750000 0.799892 3.6870 5.4094 36.5343 1 1 1 !** 15 -0.005201 0.750000 0.850085 -0.1425 5.4094 38.8337 1 1 1 !** 16 0.508516 0.750000 0.864589 7.1691 5.4094 39.4838 1 1 1 !** 17 -0.000607 0.250000 0.907966 -0.0818 1.8031 41.4777 1 1 1 !** 18 0.498693 0.250000 0.920858 7.0248 1.8031 42.0545 1 1 1 !** 19 0.763129 0.250000 0.971659 10.7849 1.8031 44.3688 1 1 1 !** 20 0.235797 0.250000 0.971636 3.2783 1.8031 44.3805 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2351120906 -0.0000000000 -0.0242175301 b_vector -0.0000000000 7.2125074830 -0.0000000000 c_vector -0.0805626966 0.0000000000 45.6819638540 -- stress tensor obtained from iteration_unit_cell 168 -- 0.0000017309 0.0000000000 0.0000002510 0.0000000000 -0.0000039957 -0.0000000000 0.0000002510 -0.0000000000 -0.0000014979 -- current cps and pos -- 4.2943023254 5.4093806123 12.0311347750 0.3031611430 0.7500000000 0.2635280004 8.4124780883 5.4093806123 10.6218748359 0.5922844583 0.7500000000 0.2328319014 3.8073401403 1.8031268708 9.2989215210 0.2686140268 0.2500000000 0.2037002332 10.4675395398 1.8031268708 9.1234813194 0.7364649253 0.2500000000 0.2001077867 0.0619574112 1.8031268708 6.8482890057 0.0052008704 0.2500000000 0.1499150733 6.9854266822 1.8031268708 6.1739225934 0.4914844145 0.2500000000 0.1354106656 0.0012206149 5.4093806123 4.2042628600 0.0006066052 0.7500000000 0.0920336429 7.1297837700 5.4093806123 3.6032328865 0.5013068838 0.7500000000 0.0791422478 3.3696055576 5.4093806123 1.2889443515 0.2368712503 0.7500000000 0.0283411806 10.8762239461 5.4093806123 1.2772143032 0.7642025545 0.7500000000 0.0283639601 9.8602470686 1.8031268708 33.6266115489 0.6968388570 0.2500000000 0.7364719996 5.7420713057 1.8031268708 35.0358714880 0.4077155417 0.2500000000 0.7671680986 10.3472092537 5.4093806123 36.3588248029 0.7313859732 0.7500000000 0.7962997668 3.6870098542 5.4093806123 36.5342650045 0.2635350747 0.7500000000 0.7998922133 -0.1425201078 5.4093806123 38.8336748483 -0.0052008704 0.7500000000 0.8500849267 7.1691227118 5.4093806123 39.4838237305 0.5085155855 0.7500000000 0.8645893344 -0.0817833115 1.8031268708 41.4777009940 -0.0006066052 0.2500000000 0.9079663571 7.0247656240 1.8031268708 42.0545134374 0.4986931162 0.2500000000 0.9208577522 10.7849438365 1.8031268708 44.3688019725 0.7631287497 0.2500000000 0.9716588194 3.2783254479 1.8031268708 44.3805320207 0.2357974455 0.2500000000 0.9716360399 -- max. stress : 0.0000039957 -- -- force acting on the unit cell -- a_vector 0.0000246331 0.0000000000 0.0000036097 b_vector -0.0000000000 -0.0000288187 0.0000000000 c_vector 0.0000113279 -0.0000000000 -0.0000684454 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0003218479 -0.0000000000 0.0000517597 b_vector -0.0000000000 -0.0011775318 -0.0000000000 c_vector 0.0001583712 0.0000000000 -0.0072289345 max: 0.0072289345 -- new lattice -- a_vector 14.2354339385 -0.0000000000 -0.0241657704 b_vector -0.0000000000 7.2113299513 -0.0000000000 c_vector -0.0804043254 0.0000000000 45.6747349195 -- new cps and pos -- 4.2944416324 5.4084974634 12.0292454399 0.3031611430 0.7500000000 0.2635280004 8.4127055877 5.4084974634 10.6202223658 0.5922844583 0.7500000000 0.2328319014 3.8074588534 1.8028324878 9.2974628887 0.2686140268 0.2500000000 0.2037002332 10.4678082608 1.8028324878 9.1220728725 0.7364649253 0.2500000000 0.2001077867 0.0619828274 1.8028324878 6.8472055486 0.0052008704 0.2500000000 0.1499150733 6.9856063106 1.8028324878 6.1729691576 0.4914844145 0.2500000000 0.1354106656 0.0012353856 5.4084974634 4.2035975862 0.0006066052 0.7500000000 0.0920336429 7.1299576484 5.4084974634 3.6026867199 0.5013068838 0.7500000000 0.0791422478 3.3696862825 5.4084974634 1.2887517353 0.2368712503 0.7500000000 0.0283411806 10.8764743951 5.4084974634 1.2770488169 0.7642025545 0.7500000000 0.0283639601 9.8605879807 1.8028324878 33.6213237092 0.6968388570 0.2500000000 0.7364719996 5.7423240255 1.8028324878 35.0303467833 0.4077155417 0.2500000000 0.7671680986 10.3475707597 5.4084974634 36.3531062604 0.7313859732 0.7500000000 0.7962997668 3.6872213523 5.4084974634 36.5284962766 0.2635350747 0.7500000000 0.7998922133 -0.1423871527 5.4084974634 38.8275293709 -0.0052008704 0.7500000000 0.8500849267 7.1694233026 5.4084974634 39.4775999914 0.5085155855 0.7500000000 0.8645893344 -0.0816397110 1.8028324878 41.4711373333 -0.0006066052 0.2500000000 0.9079663571 7.0250719647 1.8028324878 42.0478824292 0.4986931162 0.2500000000 0.9208577522 10.7853433307 1.8028324878 44.3618174138 0.7631287497 0.2500000000 0.9716588194 3.2785552180 1.8028324878 44.3735203322 0.2357974455 0.2500000000 0.9716360399 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4414 0.0000 0.0002 14.2354 -0.0000 -0.0804 0.0000 0.8713 0.0000 -0.0000 7.2113 0.0000 0.0008 -0.0000 0.1376 -0.0242 -0.0000 45.6747 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.23545 a2= 7.21133 a3= 45.67481 a.u. a = 90.00000 b = 90.19813 g = 90.00000 deg. axis angle 19.18756 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4414 0.0000 0.0002 14.2354 -0.0000 -0.0804 0.0000 0.8713 0.0000 -0.0000 7.2113 0.0000 0.0008 -0.0000 0.1376 -0.0242 -0.0000 45.6747 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.294441632 5.408497463 12.029245440 0.000000000 2 8.412705588 5.408497463 10.620222366 0.000000000 3 3.807458853 1.802832488 9.297462889 0.000000000 4 10.467808261 1.802832488 9.122072872 0.000000000 5 0.061982827 1.802832488 6.847205549 0.000000000 6 6.985606311 1.802832488 6.172969158 0.000000000 7 0.001235386 5.408497463 4.203597586 0.000000000 8 7.129957648 5.408497463 3.602686720 0.000000000 9 3.369686283 5.408497463 1.288751735 0.000000000 10 10.876474395 5.408497463 1.277048817 0.000000000 11 9.860587981 1.802832488 33.621323709 0.000000000 12 5.742324025 1.802832488 35.030346783 0.000000000 13 10.347570760 5.408497463 36.353106260 0.000000000 14 3.687221352 5.408497463 36.528496277 0.000000000 15 -0.142387153 5.408497463 38.827529371 0.000000000 16 7.169423303 5.408497463 39.477599991 0.000000000 17 -0.081639711 1.802832488 41.471137333 0.000000000 18 7.025071965 1.802832488 42.047882429 0.000000000 19 10.785343331 1.802832488 44.361817414 0.000000000 20 3.278555218 1.802832488 44.373520332 0.000000000 === Symmetrized internal coordinates === 1 0.303161143 0.750000000 0.263528000 2 0.592284458 0.750000000 0.232831901 3 0.268614027 0.250000000 0.203700233 4 0.736464925 0.250000000 0.200107787 5 0.005200870 0.250000000 0.149915073 6 0.491484414 0.250000000 0.135410666 7 0.000606605 0.750000000 0.092033643 8 0.501306884 0.750000000 0.079142248 9 0.236871250 0.750000000 0.028341181 10 0.764202554 0.750000000 0.028363960 11 0.696838857 0.250000000 0.736472000 12 0.407715542 0.250000000 0.767168099 13 0.731385973 0.750000000 0.796299767 14 0.263535075 0.750000000 0.799892213 15 -0.005200870 0.750000000 0.850084927 16 0.508515586 0.750000000 0.864589334 17 -0.000606605 0.250000000 0.907966357 18 0.498693116 0.250000000 0.920857752 19 0.763128750 0.250000000 0.971658819 20 0.235797446 0.250000000 0.971636040 === Lattice parameters === a ,b ,c = 14.23545445 7.21132995 45.67480569 Bohr alpha,beta,gamma = 90.00000000 90.19812554 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 3.6057 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 3.6057 -0.0000 -1.0000 -0.0000 0.5000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 59 KNXP,KNYP,KNZP = 19 10 59 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 59 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5085 40513 40513 !pwBS kgp_reduced = 40513 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40513 !kgp = 40513 !kgp_reduced = 40513 !|| ista_kngp, iend_kngp = 1, 2026, mp_kngp = 2026, kngp = 40513 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 788 n_rGpv = 19 10 59 mmdim = 38 20 118 !pwBS: g_list size = 38 20 118 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 131154880 165552896 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 171038208 165543488 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3267 0.0686 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1089 0.0686 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5103 5103 6335 !# JJT(=sum(iba)) = 10146 MEAN GRV = 3.99990636 !# pwbs kg_gamma = 0 ! iba( 1) = 5043, nbase( 5043, 1) = 6335 ! iba( 2) = 5103, nbase( 5103, 2) = 5731 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2026, mp_kgpm = 2026, kgpm = 40513 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5043 <> !|| ik = 2 iba( 2) = 5103 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002036333768 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2036333768D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40513 newldg = 13453 Ewald sum = 0.205198616872D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 14 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.87200 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 15 m_ES_Vnonlocal_W 0.04000 8 3 4 11 betar_dot_Psi 0.03600 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03200 42 5 6 2 m_PP_vanderbilt_type 0.01900 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 16 evolve_WFs_in_subspace 0.01300 2 8 9 4 m_PP_local_part 0.01300 1 9 10 12 energy_eigen_values 0.01000 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00600 4 12 13 23 m_CD_hardpart 0.00100 1 13 14 28 m_Force_term_Elocal_and_Epc 0.00100 1 14 <> ---- iteration(total, unitcell, ionic, elelctronic) = 6493 169 1 1 ---- TOTAL ENERGY FOR 6493 -TH ITER= -49.272454461456 edel = 0.293328D+02 : SOLVER = SUBMAT + PKOSUGI KI= 50.991415559454 HA= 217.913826331403 XC= -21.916589081731 LO= -518.971445091994 NL= 17.512245408894 EW= 205.198616872077 PC= 0.000000000000 EN= -0.000524459560 PHYSICALLY CORRECT ENERGY = -49.272192231676 ### Warning(4202): Number of <> = 1014, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 6493) >> no id subroutine name time(sec) r(%) count no(2) 1 17 decide_correction_vector 0.05600 21.62 6 1 2 21 evolve_WFs_in_subspace 0.05600 21.62 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 16.99 54 3 4 15 m_ES_Vnonlocal_W 0.04200 16.22 8 4 5 20 prepare_Hloc_phi 0.03900 15.06 6 5 6 11 betar_dot_Psi 0.03200 12.36 10 6 7 8 m_XC_cal_potential 0.02300 8.88 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.02 2 8 9 22 m_CD_softpart 0.00700 2.70 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.32 6 10 Total cputime of ( 6493 )-th iteration 0.25900 / 1410.198 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6494 169 1 2 ---- TOTAL ENERGY FOR 6494 -TH ITER= -75.951578634190 edel = -0.266791D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.821320365548 HA= 299.653522180368 XC= -24.253765483063 LO= -610.167306183957 NL= 20.796033614837 EW= 205.198616872077 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 71, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6495 169 1 3 ---- TOTAL ENERGY FOR 6495 -TH ITER= -77.713656761948 edel = -0.176208D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.711728684603 HA= 297.656934984367 XC= -24.379446559545 LO= -607.548068943970 NL= 19.646578200520 EW= 205.198616872077 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6496 169 1 4 ---- TOTAL ENERGY FOR 6496 -TH ITER= -78.190621979146 edel = -0.476965D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.220443227151 HA= 294.530922452753 XC= -24.272685884208 LO= -603.766228180491 NL= 18.898309533572 EW= 205.198616872077 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6497 169 1 5 ---- TOTAL ENERGY FOR 6497 -TH ITER= -78.446495436478 edel = -0.255873D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.325724663582 HA= 290.623973526042 XC= -23.957263344317 LO= -598.275200143686 NL= 17.637652989823 EW= 205.198616872077 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 6497) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06400 23.70 6 1 2 17 decide_correction_vector 0.05700 21.11 6 2 3 15 m_ES_Vnonlocal_W 0.04200 15.56 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04100 15.19 54 4 5 20 prepare_Hloc_phi 0.04100 15.19 6 5 6 11 betar_dot_Psi 0.03200 11.85 10 6 7 8 m_XC_cal_potential 0.02300 8.52 2 7 8 16 evolve_WFs_in_subspace 0.01200 4.44 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00800 2.96 6 9 10 22 m_CD_softpart 0.00800 2.96 1 10 Total cputime of ( 6497 )-th iteration 0.27000 / 1411.247 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6498 169 1 6 ---- TOTAL ENERGY FOR 6498 -TH ITER= -78.476704941050 edel = -0.302095D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.325854456022 HA= 289.981445783271 XC= -23.955901502816 LO= -597.627013916649 NL= 17.600293367044 EW= 205.198616872077 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 6498) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.31 6 1 2 17 decide_correction_vector 0.05700 21.92 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 16.54 54 3 4 15 m_ES_Vnonlocal_W 0.04000 15.38 8 4 5 20 prepare_Hloc_phi 0.03900 15.00 6 5 6 11 betar_dot_Psi 0.03400 13.08 10 6 7 8 m_XC_cal_potential 0.02300 8.85 2 7 8 16 evolve_WFs_in_subspace 0.01200 4.62 2 8 9 22 m_CD_softpart 0.00800 3.08 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.31 6 10 Total cputime of ( 6498 )-th iteration 0.26000 / 1411.507 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6499 169 1 7 ---- TOTAL ENERGY FOR 6499 -TH ITER= -78.517950270368 edel = -0.412453D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.302967672981 HA= 288.452922181113 XC= -23.949256374158 LO= -596.006959774050 NL= 17.483759151669 EW= 205.198616872077 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6500 169 1 8 ---- TOTAL ENERGY FOR 6500 -TH ITER= -78.527804786340 edel = -0.985452D-02 : SOLVER = SUBMAT + PKOSUGI KI= 30.279835721130 HA= 288.033652421213 XC= -23.940375976139 LO= -595.559446859855 NL= 17.459913035233 EW= 205.198616872077 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 6, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6501 169 1 9 ---- TOTAL ENERGY FOR 6501 -TH ITER= -78.571642792633 edel = -0.438380D-01 : SOLVER = SUBMAT + RMM3 KI= 30.187981055189 HA= 285.474431276602 XC= -23.904376753601 LO= -592.965448369895 NL= 17.437153126993 EW= 205.198616872077 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1343, (node 0) = 0 << CPU Time Consumption -- TOP 8 Subroutines ( 6501) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.16 8 1 2 11 betar_dot_Psi 0.03000 18.87 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 18.24 36 3 4 8 m_XC_cal_potential 0.02400 15.09 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.81 2 5 6 22 m_CD_softpart 0.00700 4.40 1 6 7 12 energy_eigen_values 0.00600 3.77 2 7 8 10 modified_gram_schmidt 0.00200 1.26 2 8 Total cputime of ( 6501 )-th iteration 0.15900 / 1412.188 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6502 169 1 10 ---- TOTAL ENERGY FOR 6502 -TH ITER= -78.586774143629 edel = -0.151314D-01 : SOLVER = SUBMAT + RMM3 KI= 30.131543033495 HA= 283.878315791850 XC= -23.883637687170 LO= -591.321648223810 NL= 17.410036069929 EW= 205.198616872077 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 579, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6503 169 1 11 ---- TOTAL ENERGY FOR 6503 -TH ITER= -78.591293803189 edel = -0.451966D-02 : SOLVER = SUBMAT + RMM3 KI= 30.134457839284 HA= 283.801076792110 XC= -23.885209089388 LO= -591.253498203006 NL= 17.413261985735 EW= 205.198616872077 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3407, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6504 169 1 12 ---- TOTAL ENERGY FOR 6504 -TH ITER= -78.594301355437 edel = -0.300755D-02 : SOLVER = SUBMAT + RMM3 KI= 30.125924264880 HA= 282.616107399939 XC= -23.882007897914 LO= -590.054022286419 NL= 17.401080291999 EW= 205.198616872077 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3894, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6505 169 1 13 ---- TOTAL ENERGY FOR 6505 -TH ITER= -78.600884636200 edel = -0.658328D-02 : SOLVER = SUBMAT + RMM3 KI= 30.099122782079 HA= 281.622010865679 XC= -23.871193212745 LO= -589.043619100603 NL= 17.394177157311 EW= 205.198616872077 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3821, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6506 169 1 14 ---- TOTAL ENERGY FOR 6506 -TH ITER= -78.601403370249 edel = -0.518734D-03 : SOLVER = SUBMAT + RMM3 KI= 30.058470878406 HA= 280.428200767339 XC= -23.853227418707 LO= -587.818725972274 NL= 17.385261502909 EW= 205.198616872077 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4043, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6507 169 1 15 ---- TOTAL ENERGY FOR 6507 -TH ITER= -78.601491423053 edel = -0.880528D-04 : SOLVER = SUBMAT + RMM3 KI= 30.040679280515 HA= 280.061015122374 XC= -23.847319600856 LO= -587.428411276013 NL= 17.373928178849 EW= 205.198616872077 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1612, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6508 169 1 16 ---- TOTAL ENERGY FOR 6508 -TH ITER= -78.604270381785 edel = -0.277896D-02 : SOLVER = SUBMAT + RMM3 KI= 30.064633503217 HA= 281.363292025058 XC= -23.856936246428 LO= -588.755204044055 NL= 17.381327508346 EW= 205.198616872077 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1875, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6509 169 1 17 ---- TOTAL ENERGY FOR 6509 -TH ITER= -78.604297647694 edel = -0.272659D-04 : SOLVER = SUBMAT + RMM3 KI= 30.057112604498 HA= 281.365364904146 XC= -23.854182702806 LO= -588.745134353458 NL= 17.373925027848 EW= 205.198616872077 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 749, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6510 169 1 18 ---- TOTAL ENERGY FOR 6510 -TH ITER= -78.604906627371 edel = -0.608980D-03 : SOLVER = SUBMAT + RMM3 KI= 30.052983536073 HA= 281.263260149219 XC= -23.852799786924 LO= -588.641756939137 NL= 17.374789541321 EW= 205.198616872077 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6511 169 1 19 ---- TOTAL ENERGY FOR 6511 -TH ITER= -78.605067345707 edel = -0.160718D-03 : SOLVER = SUBMAT + RMM3 KI= 30.041956796355 HA= 281.019962463503 XC= -23.848825414928 LO= -588.386375521190 NL= 17.369597458476 EW= 205.198616872077 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6512 169 1 20 ---- TOTAL ENERGY FOR 6512 -TH ITER= -78.605144274834 edel = -0.769291D-04 : SOLVER = SUBMAT + RMM3 KI= 30.042011222344 HA= 280.996727726408 XC= -23.848768375447 LO= -588.364206682291 NL= 17.370474962074 EW= 205.198616872077 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6513 169 1 21 ---- TOTAL ENERGY FOR 6513 -TH ITER= -78.605098080613 edel = 0.461942D-04 : SOLVER = SUBMAT + RMM3 KI= 30.043946792174 HA= 280.976004869093 XC= -23.849413932525 LO= -588.344339028373 NL= 17.370086346940 EW= 205.198616872077 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6514 169 1 22 ---- TOTAL ENERGY FOR 6514 -TH ITER= -78.605181142053 edel = -0.830614D-04 : SOLVER = SUBMAT + RMM3 KI= 30.041381263858 HA= 280.894650119761 XC= -23.848396995265 LO= -588.260618389804 NL= 17.369185987320 EW= 205.198616872077 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6515 169 1 23 ---- TOTAL ENERGY FOR 6515 -TH ITER= -78.605187965531 edel = -0.682348D-05 : SOLVER = SUBMAT + RMM3 KI= 30.039860140478 HA= 280.830426207488 XC= -23.847826477268 LO= -588.195467826216 NL= 17.369203117909 EW= 205.198616872077 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6516 169 1 24 ---- TOTAL ENERGY FOR 6516 -TH ITER= -78.605201821593 edel = -0.138561D-04 : SOLVER = SUBMAT + RMM3 KI= 30.039091472424 HA= 280.811709528818 XC= -23.847497380988 LO= -588.176001988920 NL= 17.368879674996 EW= 205.198616872077 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6517 169 1 25 ---- TOTAL ENERGY FOR 6517 -TH ITER= -78.605217223380 edel = -0.154018D-04 : SOLVER = SUBMAT + RMM3 KI= 30.040574609579 HA= 280.861025081040 XC= -23.848100261487 LO= -588.226889222874 NL= 17.369555698285 EW= 205.198616872077 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6518 169 1 26 ---- TOTAL ENERGY FOR 6518 -TH ITER= -78.605217061964 edel = 0.161416D-06 : SOLVER = SUBMAT + RMM3 KI= 30.040699563806 HA= 280.864644795217 XC= -23.848136412235 LO= -588.230501937370 NL= 17.369460056541 EW= 205.198616872077 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6519 169 1 27 ---- TOTAL ENERGY FOR 6519 -TH ITER= -78.605218009819 edel = -0.947855D-06 : SOLVER = SUBMAT + RMM3 KI= 30.040556269512 HA= 280.864850967434 XC= -23.848076015471 LO= -588.230624131608 NL= 17.369458028236 EW= 205.198616872077 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6520 169 1 28 ---- TOTAL ENERGY FOR 6520 -TH ITER= -78.605217823892 edel = 0.185928D-06 : SOLVER = SUBMAT + RMM3 KI= 30.040413934313 HA= 280.864636202984 XC= -23.848016700663 LO= -588.230278127120 NL= 17.369409994517 EW= 205.198616872077 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6521 169 1 29 ---- TOTAL ENERGY FOR 6521 -TH ITER= -78.605218106492 edel = -0.282600D-06 : SOLVER = SUBMAT + RMM3 KI= 30.040588609234 HA= 280.869853210465 XC= -23.848084191507 LO= -588.235685382384 NL= 17.369492775623 EW= 205.198616872077 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6522 169 1 30 ---- TOTAL ENERGY FOR 6522 -TH ITER= -78.605218059859 edel = 0.466331D-07 : SOLVER = SUBMAT + RMM3 KI= 30.040696700584 HA= 280.873730369881 XC= -23.848124079701 LO= -588.239636319326 NL= 17.369498396626 EW= 205.198616872077 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6523 169 1 31 ---- TOTAL ENERGY FOR 6523 -TH ITER= -78.605218166057 edel = -0.106198D-06 : SOLVER = SUBMAT + RMM3 KI= 30.040637545388 HA= 280.871302206758 XC= -23.848101235956 LO= -588.237158453795 NL= 17.369484899471 EW= 205.198616872077 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6524 169 1 32 ---- TOTAL ENERGY FOR 6524 -TH ITER= -78.605218188982 edel = -0.229246D-07 : SOLVER = SUBMAT + RMM3 KI= 30.040594215326 HA= 280.869670265984 XC= -23.848083232126 LO= -588.235482034663 NL= 17.369465724421 EW= 205.198616872077 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6525 169 1 33 ---- TOTAL ENERGY FOR 6525 -TH ITER= -78.605218190541 edel = -0.155987D-08 : SOLVER = SUBMAT + RMM3 KI= 30.040558451620 HA= 280.868899427915 XC= -23.848069497721 LO= -588.234668927611 NL= 17.369445483178 EW= 205.198616872077 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1560D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.997274322064D-03 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 6525 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.294442 5.408497 12.029245 -0.000036 0.000000 0.000997 0.000997 !forc 2 11 9.860588 1.802832 33.621324 0.000036 0.000000 -0.000997 0.000997 !forc 3 2 8.412706 5.408497 10.620222 -0.000059 0.000000 0.000898 0.000900 !forc 4 12 5.742324 1.802832 35.030347 0.000059 0.000000 -0.000898 0.000900 !forc 5 4 10.467808 1.802832 9.122073 0.000022 0.000000 0.000721 0.000721 !forc 6 14 3.687221 5.408497 36.528496 -0.000022 0.000000 -0.000721 0.000721 !forc 7 13 10.347571 5.408497 36.353106 -0.000050 0.000000 -0.000696 0.000698 !forc 8 3 3.807459 1.802832 9.297463 0.000050 0.000000 0.000696 0.000698 !forc 9 5 0.061983 1.802832 6.847206 0.000034 0.000000 0.000583 0.000584 !forc 10 15 -0.142387 5.408497 38.827529 -0.000034 0.000000 -0.000583 0.000584 STRESS TENSOR KI 0.0042456589 -0.0000000000 0.0000094002 -0.0000000000 0.0042538265 -0.0000000000 0.0000094002 -0.0000000000 0.0043142922 STRESS TENSOR G1 -0.0004212078 0.0000000000 -0.0000044963 0.0000000000 -0.0004194950 -0.0000000000 -0.0000044963 -0.0000000000 -0.0004313711 STRESS TENSOR G2 0.0002984772 -0.0000000000 0.0000029818 -0.0000000000 0.0002983706 0.0000000000 0.0000029818 0.0000000000 0.0003046168 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014354891 0.0000000000 0.0000000000 0.0000000000 -0.0014354891 -0.0000000000 0.0000000000 -0.0000000000 -0.0014354891 STRESS TENSOR XC -0.0015582198 0.0000000000 -0.0000015146 0.0000000000 -0.0015566135 -0.0000000000 -0.0000015146 -0.0000000000 -0.0015622433 STRESS TENSOR LO -0.1210339494 -0.0000000000 0.0011026768 -0.0000000000 -0.1229468814 -0.0000000000 0.0011026768 -0.0000000000 0.1166161174 STRESS TENSOR HA 0.0583928978 0.0000000000 -0.0003697236 0.0000000000 0.0591923689 0.0000000000 -0.0003697236 0.0000000000 -0.0576833151 STRESS TENSOR NL 0.0051960025 0.0000000000 -0.0000522211 0.0000000000 0.0051990363 -0.0000000000 -0.0000522211 -0.0000000000 0.0051650823 STRESS TENSOR EW 0.0547594547 0.0000000000 -0.0006883770 0.0000000000 0.0558550871 0.0000000000 -0.0006883770 0.0000000000 -0.0668508840 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000018448 -0.0000000000 0.0000002408 -0.0000000000 -0.0000031760 0.0000000000 0.0000002408 0.0000000000 -0.0000009506 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000018448 -0.0000000000 0.0000002408 -0.0000000000 -0.0000031760 0.0000000000 0.0000002408 0.0000000000 -0.0000009506 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.29444163 5.40849746 12.02924544 0.3031611 0.7500000 0.2635280 !ion 2 8.41270559 5.40849746 10.62022237 0.5922845 0.7500000 0.2328319 !ion 3 3.80745885 1.80283249 9.29746289 0.2686140 0.2500000 0.2037002 !ion 4 10.46780826 1.80283249 9.12207287 0.7364649 0.2500000 0.2001078 !ion 5 0.06198283 1.80283249 6.84720555 0.0052009 0.2500000 0.1499151 !ion 6 6.98560631 1.80283249 6.17296916 0.4914844 0.2500000 0.1354107 !ion 7 0.00123539 5.40849746 4.20359759 0.0006066 0.7500000 0.0920336 !ion 8 7.12995765 5.40849746 3.60268672 0.5013069 0.7500000 0.0791422 !ion 9 3.36968628 5.40849746 1.28875174 0.2368713 0.7500000 0.0283412 !ion 10 10.87647440 5.40849746 1.27704882 0.7642026 0.7500000 0.0283640 !ion 11 9.86058798 1.80283249 33.62132371 0.6968389 0.2500000 0.7364720 !ion 12 5.74232403 1.80283249 35.03034678 0.4077155 0.2500000 0.7671681 !ion 13 10.34757076 5.40849746 36.35310626 0.7313860 0.7500000 0.7962998 !ion 14 3.68722135 5.40849746 36.52849628 0.2635351 0.7500000 0.7998922 !ion 15 -0.14238715 5.40849746 38.82752937 -0.0052009 0.7500000 0.8500849 !ion 16 7.16942330 5.40849746 39.47759999 0.5085156 0.7500000 0.8645893 !ion 17 -0.08163971 1.80283249 41.47113733 -0.0006066 0.2500000 0.9079664 !ion 18 7.02507196 1.80283249 42.04788243 0.4986931 0.2500000 0.9208578 !ion 19 10.78534333 1.80283249 44.36181741 0.7631287 0.2500000 0.9716588 !ion 20 3.27855522 1.80283249 44.37352033 0.2357974 0.2500000 0.9716360 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05976801 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.007035 0.017925 0.024975 0.072085 0.083471 0.099961 ik = 2 0.030894 0.043845 0.050431 0.099516 0.100782 0.130905 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07900 3 1 2 15 m_ES_Vnonlocal_W 0.04000 8 2 3 11 betar_dot_Psi 0.03200 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02700 36 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01300 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00500 2 8 9 25 m_CD_mix_pulay 0.00200 1 9 10 10 modified_gram_schmidt 0.00200 2 10 11 28 m_Force_term_Elocal_and_Epc 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303161 0.750000 0.263528 4.2944 5.4085 12.0292 1 1 1 !** 2 0.592284 0.750000 0.232832 8.4127 5.4085 10.6202 1 1 1 !** 3 0.268614 0.250000 0.203700 3.8075 1.8028 9.2975 1 1 1 !** 4 0.736465 0.250000 0.200108 10.4678 1.8028 9.1221 1 1 1 !** 5 0.005201 0.250000 0.149915 0.0620 1.8028 6.8472 1 1 1 !** 6 0.491484 0.250000 0.135411 6.9856 1.8028 6.1730 1 1 1 !** 7 0.000607 0.750000 0.092034 0.0012 5.4085 4.2036 1 1 1 !** 8 0.501307 0.750000 0.079142 7.1300 5.4085 3.6027 1 1 1 !** 9 0.236871 0.750000 0.028341 3.3697 5.4085 1.2888 1 1 1 !** 10 0.764203 0.750000 0.028364 10.8765 5.4085 1.2770 1 1 1 !** 11 0.696839 0.250000 0.736472 9.8606 1.8028 33.6213 1 1 1 !** 12 0.407716 0.250000 0.767168 5.7423 1.8028 35.0303 1 1 1 !** 13 0.731386 0.750000 0.796300 10.3476 5.4085 36.3531 1 1 1 !** 14 0.263535 0.750000 0.799892 3.6872 5.4085 36.5285 1 1 1 !** 15 -0.005201 0.750000 0.850085 -0.1424 5.4085 38.8275 1 1 1 !** 16 0.508516 0.750000 0.864589 7.1694 5.4085 39.4776 1 1 1 !** 17 -0.000607 0.250000 0.907966 -0.0816 1.8028 41.4711 1 1 1 !** 18 0.498693 0.250000 0.920858 7.0251 1.8028 42.0479 1 1 1 !** 19 0.763129 0.250000 0.971659 10.7853 1.8028 44.3618 1 1 1 !** 20 0.235797 0.250000 0.971636 3.2786 1.8028 44.3735 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2354339385 -0.0000000000 -0.0241657704 b_vector -0.0000000000 7.2113299513 -0.0000000000 c_vector -0.0804043254 0.0000000000 45.6747349195 -- stress tensor obtained from iteration_unit_cell 169 -- 0.0000018448 -0.0000000000 0.0000002408 -0.0000000000 -0.0000031760 0.0000000000 0.0000002408 0.0000000000 -0.0000009506 -- current cps and pos -- 4.2944416324 5.4084974634 12.0292454399 0.3031611430 0.7500000000 0.2635280004 8.4127055877 5.4084974634 10.6202223658 0.5922844583 0.7500000000 0.2328319014 3.8074588534 1.8028324878 9.2974628887 0.2686140268 0.2500000000 0.2037002332 10.4678082608 1.8028324878 9.1220728725 0.7364649253 0.2500000000 0.2001077867 0.0619828274 1.8028324878 6.8472055486 0.0052008704 0.2500000000 0.1499150733 6.9856063106 1.8028324878 6.1729691576 0.4914844145 0.2500000000 0.1354106656 0.0012353856 5.4084974634 4.2035975862 0.0006066052 0.7500000000 0.0920336429 7.1299576484 5.4084974634 3.6026867199 0.5013068838 0.7500000000 0.0791422478 3.3696862825 5.4084974634 1.2887517353 0.2368712503 0.7500000000 0.0283411806 10.8764743951 5.4084974634 1.2770488169 0.7642025545 0.7500000000 0.0283639601 9.8605879807 1.8028324878 33.6213237092 0.6968388570 0.2500000000 0.7364719996 5.7423240255 1.8028324878 35.0303467833 0.4077155417 0.2500000000 0.7671680986 10.3475707597 5.4084974634 36.3531062604 0.7313859732 0.7500000000 0.7962997668 3.6872213523 5.4084974634 36.5284962766 0.2635350747 0.7500000000 0.7998922133 -0.1423871527 5.4084974634 38.8275293709 -0.0052008704 0.7500000000 0.8500849267 7.1694233026 5.4084974634 39.4775999914 0.5085155855 0.7500000000 0.8645893344 -0.0816397110 1.8028324878 41.4711373333 -0.0006066052 0.2500000000 0.9079663571 7.0250719647 1.8028324878 42.0478824292 0.4986931162 0.2500000000 0.9208577522 10.7853433307 1.8028324878 44.3618174138 0.7631287497 0.2500000000 0.9716588194 3.2785552180 1.8028324878 44.3735203322 0.2357974455 0.2500000000 0.9716360399 -- max. stress : 0.0000031760 -- -- force acting on the unit cell -- a_vector 0.0000262558 0.0000000000 0.0000034506 b_vector -0.0000000000 -0.0000229030 0.0000000000 c_vector 0.0000108494 -0.0000000000 -0.0000434369 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0002363207 -0.0000000000 0.0000369593 b_vector -0.0000000000 -0.0007834869 -0.0000000000 c_vector 0.0001133839 0.0000000000 -0.0047195380 max: 0.0047195380 -- new lattice -- a_vector 14.2356702592 -0.0000000000 -0.0241288111 b_vector -0.0000000000 7.2105464643 -0.0000000000 c_vector -0.0802909415 0.0000000000 45.6700153815 -- new cps and pos -- 4.2945431555 5.4079098483 12.0280129141 0.3031611430 0.7500000000 0.2635280004 8.4128719562 5.4079098483 10.6191453972 0.5922844583 0.7500000000 0.2328319014 3.8075454288 1.8026366161 9.2965114455 0.2686140268 0.2500000000 0.2037002332 10.4680049917 1.8026366161 9.1211556754 0.7364649253 0.2500000000 0.2001077867 0.0620010544 1.8026366161 6.8464982110 0.0052008704 0.2500000000 0.1499150733 6.9857378119 1.8026366161 6.1723482468 0.4914844145 0.2500000000 0.1354106656 0.0012459641 5.4079098483 4.2031632524 0.0006066052 0.7500000000 0.0920336429 7.1300850911 5.4079098483 3.6023317330 0.5013068838 0.7500000000 0.0791422478 3.3697454735 5.4079098483 1.2886267326 0.2368712503 0.7500000000 0.0283411806 10.8766582080 5.4079098483 1.2769431965 0.7642025545 0.7500000000 0.0283639601 9.8608361622 1.8026366161 33.6178736563 0.6968388570 0.2500000000 0.7364719996 5.7425073616 1.8026366161 35.0267411732 0.4077155417 0.2500000000 0.7671680986 10.3478338889 5.4079098483 36.3493751249 0.7313859732 0.7500000000 0.7962997668 3.6873743260 5.4079098483 36.5247308950 0.2635350747 0.7500000000 0.7998922133 -0.1422919959 5.4079098483 38.8235171705 -0.0052008704 0.7500000000 0.8500849267 7.1696415058 5.4079098483 39.4735383236 0.5085155855 0.7500000000 0.8645893344 -0.0815369056 1.8026366161 41.4668521291 -0.0006066052 0.2500000000 0.9079663571 7.0252942267 1.8026366161 42.0435548374 0.4986931162 0.2500000000 0.9208577522 10.7856338442 1.8026366161 44.3572598378 0.7631287497 0.2500000000 0.9716588194 3.2787211097 1.8026366161 44.3689433739 0.2357974455 0.2500000000 0.9716360399 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4414 0.0000 0.0002 14.2357 -0.0000 -0.0803 0.0000 0.8714 0.0000 -0.0000 7.2105 0.0000 0.0008 -0.0000 0.1376 -0.0241 -0.0000 45.6700 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.23569 a2= 7.21055 a3= 45.67009 a.u. a = 90.00000 b = 90.19784 g = 90.00000 deg. axis angle 19.18934 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4414 0.0000 0.0002 14.2357 -0.0000 -0.0803 0.0000 0.8714 0.0000 -0.0000 7.2105 0.0000 0.0008 -0.0000 0.1376 -0.0241 -0.0000 45.6700 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.294543156 5.407909848 12.028012914 0.000000000 2 8.412871956 5.407909848 10.619145397 0.000000000 3 3.807545429 1.802636616 9.296511446 0.000000000 4 10.468004992 1.802636616 9.121155675 0.000000000 5 0.062001054 1.802636616 6.846498211 0.000000000 6 6.985737812 1.802636616 6.172348247 0.000000000 7 0.001245964 5.407909848 4.203163252 0.000000000 8 7.130085091 5.407909848 3.602331733 0.000000000 9 3.369745474 5.407909848 1.288626733 0.000000000 10 10.876658208 5.407909848 1.276943197 0.000000000 11 9.860836162 1.802636616 33.617873656 0.000000000 12 5.742507362 1.802636616 35.026741173 0.000000000 13 10.347833889 5.407909848 36.349375125 0.000000000 14 3.687374326 5.407909848 36.524730895 0.000000000 15 -0.142291996 5.407909848 38.823517171 0.000000000 16 7.169641506 5.407909848 39.473538324 0.000000000 17 -0.081536906 1.802636616 41.466852129 0.000000000 18 7.025294227 1.802636616 42.043554837 0.000000000 19 10.785633844 1.802636616 44.357259838 0.000000000 20 3.278721110 1.802636616 44.368943374 0.000000000 === Symmetrized internal coordinates === 1 0.303161143 0.750000000 0.263528000 2 0.592284458 0.750000000 0.232831901 3 0.268614027 0.250000000 0.203700233 4 0.736464925 0.250000000 0.200107787 5 0.005200870 0.250000000 0.149915073 6 0.491484414 0.250000000 0.135410666 7 0.000606605 0.750000000 0.092033643 8 0.501306884 0.750000000 0.079142248 9 0.236871250 0.750000000 0.028341181 10 0.764202554 0.750000000 0.028363960 11 0.696838857 0.250000000 0.736472000 12 0.407715542 0.250000000 0.767168099 13 0.731385973 0.750000000 0.796299767 14 0.263535075 0.750000000 0.799892213 15 -0.005200870 0.750000000 0.850084927 16 0.508515586 0.750000000 0.864589334 17 -0.000606605 0.250000000 0.907966357 18 0.498693116 0.250000000 0.920857752 19 0.763128750 0.250000000 0.971658819 20 0.235797446 0.250000000 0.971636040 === Lattice parameters === a ,b ,c = 14.23569071 7.21054646 45.67008596 Bohr alpha,beta,gamma = 90.00000000 90.19784335 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 3.6053 0.0000 1.0000 0.0000 0.5000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 3.6053 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 59 KNXP,KNYP,KNZP = 19 10 59 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 59 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5085 40505 40505 !pwBS kgp_reduced = 40505 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40505 !kgp = 40505 !kgp_reduced = 40505 !|| ista_kngp, iend_kngp = 1, 2026, mp_kngp = 2026, kngp = 40505 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 788 n_rGpv = 19 10 59 mmdim = 38 20 118 !pwBS: g_list size = 38 20 118 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 155491712 145771008 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 131346368 170723840 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3268 0.0686 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1089 0.0686 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5100 5100 6335 !# JJT(=sum(iba)) = 10142 MEAN GRV = 3.99961252 !# pwbs kg_gamma = 0 ! iba( 1) = 5042, nbase( 5042, 1) = 6335 ! iba( 2) = 5100, nbase( 5100, 2) = 5731 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2026, mp_kgpm = 2026, kgpm = 40505 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5042 <> !|| ik = 2 iba( 2) = 5100 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002036731662 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2036731662D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40505 newldg = 13453 Ewald sum = 0.205190435883D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.87000 1 1 2 8 m_XC_cal_potential 0.09200 4 2 3 15 m_ES_Vnonlocal_W 0.04000 8 3 4 11 betar_dot_Psi 0.03800 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03100 42 5 6 2 m_PP_vanderbilt_type 0.01900 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 16 evolve_WFs_in_subspace 0.01300 2 8 9 4 m_PP_local_part 0.01300 1 9 10 12 energy_eigen_values 0.00900 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00400 4 12 13 25 m_CD_mix_pulay 0.00200 1 13 14 28 m_Force_term_Elocal_and_Epc 0.00100 1 14 15 30 m_CD_wd_chgq 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 6526 170 1 1 ---- TOTAL ENERGY FOR 6526 -TH ITER= -48.990295865910 edel = 0.296149D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.466362164904 HA= 218.432389897242 XC= -21.944664281524 LO= -519.731317753289 NL= 17.596498224162 EW= 205.190435882595 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1100, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 6526) >> no id subroutine name time(sec) r(%) count no(2) 1 17 decide_correction_vector 0.05700 21.92 6 1 2 21 evolve_WFs_in_subspace 0.05700 21.92 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.15 54 3 4 15 m_ES_Vnonlocal_W 0.04000 15.38 8 4 5 20 prepare_Hloc_phi 0.04000 15.38 6 5 6 11 betar_dot_Psi 0.03100 11.92 10 6 7 8 m_XC_cal_potential 0.02400 9.23 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.00 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00800 3.08 6 9 10 22 m_CD_softpart 0.00800 3.08 1 10 Total cputime of ( 6526 )-th iteration 0.26000 / 1417.360 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6527 170 1 2 ---- TOTAL ENERGY FOR 6527 -TH ITER= -76.044686395595 edel = -0.270544D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.726091466257 HA= 299.965828285556 XC= -24.242797877160 LO= -610.383736673235 NL= 20.699887614328 EW= 205.190435882595 PC= 0.000000000000 EN= -0.000395093935 PHYSICALLY CORRECT ENERGY = -76.044488848627 ### Warning(4202): Number of <> = 199, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6528 170 1 3 ---- TOTAL ENERGY FOR 6528 -TH ITER= -77.794110656051 edel = -0.174942D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.680313705855 HA= 297.007605024043 XC= -24.384495708673 LO= -606.930567075377 NL= 19.642597515506 EW= 205.190435882595 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 20, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6529 170 1 4 ---- TOTAL ENERGY FOR 6529 -TH ITER= -78.220743247183 edel = -0.426633D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.214495925495 HA= 294.091698429239 XC= -24.274706903015 LO= -603.347296122326 NL= 18.904629540829 EW= 205.190435882595 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6530 170 1 5 ---- TOTAL ENERGY FOR 6530 -TH ITER= -78.441720804538 edel = -0.220978D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.327370906336 HA= 290.863343039858 XC= -23.959153417872 LO= -598.506306435248 NL= 17.642589219792 EW= 205.190435882595 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6531 170 1 6 ---- TOTAL ENERGY FOR 6531 -TH ITER= -78.468497840339 edel = -0.267770D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.325469039691 HA= 290.269816091788 XC= -23.956523720137 LO= -597.897371189295 NL= 17.599676055019 EW= 205.190435882595 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6532 170 1 7 ---- TOTAL ENERGY FOR 6532 -TH ITER= -78.521576503590 edel = -0.530787D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.310905892059 HA= 288.297541758331 XC= -23.951596411518 LO= -595.859471413529 NL= 17.490607788471 EW= 205.190435882595 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6533 170 1 8 ---- TOTAL ENERGY FOR 6533 -TH ITER= -78.536022228243 edel = -0.144457D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.265636549832 HA= 287.657949548958 XC= -23.934915481179 LO= -595.164359346695 NL= 17.449230618246 EW= 205.190435882595 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 237, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6534 170 1 9 ---- TOTAL ENERGY FOR 6534 -TH ITER= -78.579779079749 edel = -0.437569D-01 : SOLVER = SUBMAT + RMM3 KI= 30.164939033666 HA= 284.778080101622 XC= -23.896956476000 LO= -592.230361687257 NL= 17.414084065625 EW= 205.190435882595 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1033, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 6534) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04200 26.25 8 1 2 11 betar_dot_Psi 0.03100 19.37 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 17.50 36 3 4 8 m_XC_cal_potential 0.02400 15.00 2 4 5 16 evolve_WFs_in_subspace 0.01200 7.50 2 5 6 22 m_CD_softpart 0.00700 4.38 1 6 7 12 energy_eigen_values 0.00400 2.50 2 7 8 10 modified_gram_schmidt 0.00200 1.25 2 8 9 25 m_CD_mix_pulay 0.00100 0.62 1 9 Total cputime of ( 6534 )-th iteration 0.16000 / 1419.348 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6535 170 1 10 ---- TOTAL ENERGY FOR 6535 -TH ITER= -78.590386475011 edel = -0.106074D-01 : SOLVER = SUBMAT + RMM3 KI= 30.118810048134 HA= 283.496073417708 XC= -23.880336217873 LO= -590.911657726467 NL= 17.396288120892 EW= 205.190435882595 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 31, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6536 170 1 11 ---- TOTAL ENERGY FOR 6536 -TH ITER= -78.590398037504 edel = -0.115625D-04 : SOLVER = SUBMAT + RMM3 KI= 30.135902453715 HA= 283.942041352510 XC= -23.886203537662 LO= -591.377740324075 NL= 17.405166135413 EW= 205.190435882595 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2091, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6537 170 1 12 ---- TOTAL ENERGY FOR 6537 -TH ITER= -78.590483099915 edel = -0.850624D-04 : SOLVER = SUBMAT + RMM3 KI= 30.147095064261 HA= 283.438765337099 XC= -23.888995103391 LO= -590.891569628676 NL= 17.413785348198 EW= 205.190435882595 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3131, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6538 170 1 13 ---- TOTAL ENERGY FOR 6538 -TH ITER= -78.600832086304 edel = -0.103490D-01 : SOLVER = SUBMAT + RMM3 KI= 30.115739152251 HA= 282.249579108874 XC= -23.876903911446 LO= -589.687178602384 NL= 17.407496283807 EW= 205.190435882595 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4214, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6539 170 1 14 ---- TOTAL ENERGY FOR 6539 -TH ITER= -78.604174183237 edel = -0.334210D-02 : SOLVER = SUBMAT + RMM3 KI= 30.081621623798 HA= 281.220866833199 XC= -23.862789345126 LO= -588.624382644100 NL= 17.390073466397 EW= 205.190435882595 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3889, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6540 170 1 15 ---- TOTAL ENERGY FOR 6540 -TH ITER= -78.604548229877 edel = -0.374047D-03 : SOLVER = SUBMAT + RMM3 KI= 30.037926986259 HA= 280.503588859730 XC= -23.846585388277 LO= -587.849401573834 NL= 17.359487003650 EW= 205.190435882595 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2758, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6541 170 1 16 ---- TOTAL ENERGY FOR 6541 -TH ITER= -78.604517232084 edel = 0.309978D-04 : SOLVER = SUBMAT + RMM3 KI= 30.034802975063 HA= 280.548635687445 XC= -23.845785326889 LO= -587.898291342018 NL= 17.365684891720 EW= 205.190435882595 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 240, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6542 170 1 17 ---- TOTAL ENERGY FOR 6542 -TH ITER= -78.605133142885 edel = -0.615911D-03 : SOLVER = SUBMAT + RMM3 KI= 30.045109546388 HA= 280.919513593423 XC= -23.850215466119 LO= -588.279224231643 NL= 17.369247532470 EW= 205.190435882595 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6543 170 1 18 ---- TOTAL ENERGY FOR 6543 -TH ITER= -78.605035167214 edel = 0.979757D-04 : SOLVER = SUBMAT + RMM3 KI= 30.050129692886 HA= 281.094832125494 XC= -23.852090255659 LO= -588.461379837721 NL= 17.373037225192 EW= 205.190435882595 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6544 170 1 19 ---- TOTAL ENERGY FOR 6544 -TH ITER= -78.605140619610 edel = -0.105452D-03 : SOLVER = SUBMAT + RMM3 KI= 30.046082221074 HA= 280.997281258597 XC= -23.850355224567 LO= -588.359926386574 NL= 17.371341629265 EW= 205.190435882595 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6545 170 1 20 ---- TOTAL ENERGY FOR 6545 -TH ITER= -78.605171067193 edel = -0.304476D-04 : SOLVER = SUBMAT + RMM3 KI= 30.044566960841 HA= 280.932155039019 XC= -23.849721327852 LO= -588.293601044054 NL= 17.370993422258 EW= 205.190435882595 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6546 170 1 21 ---- TOTAL ENERGY FOR 6546 -TH ITER= -78.605179679120 edel = -0.861193D-05 : SOLVER = SUBMAT + RMM3 KI= 30.043190525911 HA= 280.878630940867 XC= -23.849182101223 LO= -588.238577364573 NL= 17.370322437303 EW= 205.190435882595 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6547 170 1 22 ---- TOTAL ENERGY FOR 6547 -TH ITER= -78.605180576937 edel = -0.897817D-06 : SOLVER = SUBMAT + RMM3 KI= 30.042730431075 HA= 280.854712923888 XC= -23.848985693785 LO= -588.214254363642 NL= 17.370180242933 EW= 205.190435882595 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6548 170 1 23 ---- TOTAL ENERGY FOR 6548 -TH ITER= -78.605180786403 edel = -0.209466D-06 : SOLVER = SUBMAT + RMM3 KI= 30.042564129884 HA= 280.848959133489 XC= -23.848924671230 LO= -588.208293634807 NL= 17.370078373665 EW= 205.190435882595 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6549 170 1 24 ---- TOTAL ENERGY FOR 6549 -TH ITER= -78.605181129313 edel = -0.342910D-06 : SOLVER = SUBMAT + RMM3 KI= 30.042693278183 HA= 280.852377149951 XC= -23.848983140969 LO= -588.211858095363 NL= 17.370153796290 EW= 205.190435882595 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6550 170 1 25 ---- TOTAL ENERGY FOR 6550 -TH ITER= -78.605181290434 edel = -0.161121D-06 : SOLVER = SUBMAT + RMM3 KI= 30.042682453323 HA= 280.853892803855 XC= -23.848980485777 LO= -588.213381590598 NL= 17.370169646168 EW= 205.190435882595 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6551 170 1 26 ---- TOTAL ENERGY FOR 6551 -TH ITER= -78.605181516025 edel = -0.225591D-06 : SOLVER = SUBMAT + RMM3 KI= 30.042906833931 HA= 280.865378858546 XC= -23.849067974393 LO= -588.225120340692 NL= 17.370285223987 EW= 205.190435882595 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6552 170 1 27 ---- TOTAL ENERGY FOR 6552 -TH ITER= -78.605181548651 edel = -0.326261D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042888806634 HA= 280.863885661375 XC= -23.849060263172 LO= -588.223608579435 NL= 17.370276943352 EW= 205.190435882595 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6553 170 1 28 ---- TOTAL ENERGY FOR 6553 -TH ITER= -78.605181563060 edel = -0.144085D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042903376999 HA= 280.864529485942 XC= -23.849066180327 LO= -588.224262305528 NL= 17.370278177259 EW= 205.190435882595 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6554 170 1 29 ---- TOTAL ENERGY FOR 6554 -TH ITER= -78.605181575170 edel = -0.121105D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042856678318 HA= 280.863616539750 XC= -23.849048371073 LO= -588.223298570039 NL= 17.370256265278 EW= 205.190435882595 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6555 170 1 30 ---- TOTAL ENERGY FOR 6555 -TH ITER= -78.605181580292 edel = -0.512158D-08 : SOLVER = SUBMAT + RMM3 KI= 30.042840658340 HA= 280.863238938805 XC= -23.849042139331 LO= -588.222905961125 NL= 17.370251040424 EW= 205.190435882595 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6556 170 1 31 ---- TOTAL ENERGY FOR 6556 -TH ITER= -78.605181575751 edel = 0.454085D-08 : SOLVER = SUBMAT + RMM3 KI= 30.042845315359 HA= 280.863293006518 XC= -23.849044261664 LO= -588.222969271359 NL= 17.370257752801 EW= 205.190435882595 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6557 170 1 32 ---- TOTAL ENERGY FOR 6557 -TH ITER= -78.605181576796 edel = -0.104549D-08 : SOLVER = SUBMAT + RMM3 KI= 30.042847556766 HA= 280.863243562235 XC= -23.849044808238 LO= -588.222923552625 NL= 17.370259782471 EW= 205.190435882595 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1045D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 6557 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.294543 5.407910 12.028013 -0.000037 0.000000 0.001043 0.001043 !forc 2 11 9.860836 1.802637 33.617874 0.000037 0.000000 -0.001043 0.001043 !forc 3 2 8.412872 5.407910 10.619145 -0.000072 0.000000 0.000927 0.000930 !forc 4 12 5.742507 1.802637 35.026741 0.000072 0.000000 -0.000927 0.000930 !forc 5 4 10.468005 1.802637 9.121156 0.000059 0.000000 0.000726 0.000729 !forc 6 14 3.687374 5.407910 36.524731 -0.000059 0.000000 -0.000726 0.000729 !forc 7 13 10.347834 5.407910 36.349375 -0.000032 0.000000 -0.000702 0.000702 !forc 8 3 3.807545 1.802637 9.296511 0.000032 0.000000 0.000702 0.000702 !forc 9 5 0.062001 1.802637 6.846498 0.000027 0.000000 0.000614 0.000615 !forc 10 15 -0.142292 5.407910 38.823517 -0.000027 0.000000 -0.000614 0.000615 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 40505 newldg = 13453 Ewald sum = 0.204982924812D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 6557) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 19.23 8 1 2 11 betar_dot_Psi 0.03900 18.75 12 2 3 8 m_XC_cal_potential 0.03600 17.31 3 3 4 13 m_ES_WF_in_Rspace(1) 0.03500 16.83 42 4 5 26 m_Force_term_drv_of_flmt 0.01600 7.69 1 5 6 16 evolve_WFs_in_subspace 0.01400 6.73 2 6 7 12 energy_eigen_values 0.01000 4.81 4 7 8 22 m_CD_softpart 0.00700 3.37 1 8 9 10 modified_gram_schmidt 0.00400 1.92 4 9 10 6 m_IS_structure_factor 0.00100 0.48 1 10 Total cputime of ( 6557 )-th iteration 0.20800 / 1423.086 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6558 170 2 1 ---- TOTAL ENERGY FOR 6558 -TH ITER= -78.605207856340 edel = -0.262795D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.039287783687 HA= 280.658854829497 XC= -23.847580311859 LO= -587.807788690060 NL= 17.369093720015 EW= 204.982924812379 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 6558) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.31 6 1 2 17 decide_correction_vector 0.05500 21.15 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 16.92 54 3 4 15 m_ES_Vnonlocal_W 0.04200 16.15 8 4 5 20 prepare_Hloc_phi 0.04000 15.38 6 5 6 11 betar_dot_Psi 0.03000 11.54 10 6 7 8 m_XC_cal_potential 0.02300 8.85 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.38 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00900 3.46 6 9 10 22 m_CD_softpart 0.00800 3.08 1 10 Total cputime of ( 6558 )-th iteration 0.26000 / 1423.347 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6559 170 2 2 ---- TOTAL ENERGY FOR 6559 -TH ITER= -78.605207948497 edel = -0.921570D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.039174758441 HA= 280.649059787391 XC= -23.847543451020 LO= -587.798048890054 NL= 17.369225034366 EW= 204.982924812379 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6560 170 2 3 ---- TOTAL ENERGY FOR 6560 -TH ITER= -78.605208036694 edel = -0.881969D-07 : SOLVER = SUBMAT + RMM3 KI= 30.039232945081 HA= 280.650991530296 XC= -23.847568246160 LO= -587.800061485965 NL= 17.369272407676 EW= 204.982924812379 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 8 Subroutines ( 6560) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.16 8 1 2 11 betar_dot_Psi 0.03100 19.50 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 18.24 36 3 4 8 m_XC_cal_potential 0.02400 15.09 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.18 2 5 6 22 m_CD_softpart 0.00700 4.40 1 6 7 12 energy_eigen_values 0.00600 3.77 2 7 8 10 modified_gram_schmidt 0.00200 1.26 2 8 Total cputime of ( 6560 )-th iteration 0.15900 / 1423.765 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6561 170 2 4 ---- TOTAL ENERGY FOR 6561 -TH ITER= -78.605208105038 edel = -0.683438D-07 : SOLVER = SUBMAT + RMM3 KI= 30.039283741306 HA= 280.653584145475 XC= -23.847586162889 LO= -587.802711631661 NL= 17.369296990352 EW= 204.982924812379 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6562 170 2 5 ---- TOTAL ENERGY FOR 6562 -TH ITER= -78.605208152686 edel = -0.476488D-07 : SOLVER = SUBMAT + RMM3 KI= 30.039367998143 HA= 280.658605133928 XC= -23.847617418262 LO= -587.807846454704 NL= 17.369357775830 EW= 204.982924812379 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6563 170 2 6 ---- TOTAL ENERGY FOR 6563 -TH ITER= -78.605208154900 edel = -0.221347D-08 : SOLVER = SUBMAT + RMM3 KI= 30.039365242860 HA= 280.658497830983 XC= -23.847615354632 LO= -587.807738112208 NL= 17.369357425717 EW= 204.982924812379 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6564 170 2 7 ---- TOTAL ENERGY FOR 6564 -TH ITER= -78.605208155161 edel = -0.260926D-09 : SOLVER = SUBMAT + RMM3 KI= 30.039368164130 HA= 280.658595669824 XC= -23.847616031195 LO= -587.807844691024 NL= 17.369363920726 EW= 204.982924812379 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.2609D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.976071057923D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 6564 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.294415 5.407910 12.031662 -0.000059 0.000000 0.000974 0.000976 !forc 2 11 9.860964 1.802637 33.614224 0.000059 0.000000 -0.000974 0.000976 !forc 3 2 8.412621 5.407910 10.622390 -0.000025 0.000000 0.000865 0.000866 !forc 4 12 5.742759 1.802637 35.023497 0.000025 0.000000 -0.000865 0.000866 !forc 5 3 3.807658 1.802637 9.298967 0.000057 0.000000 0.000725 0.000727 !forc 6 13 10.347721 5.407910 36.346919 -0.000057 0.000000 -0.000725 0.000727 !forc 7 4 10.468212 1.802637 9.123698 -0.000004 0.000000 0.000718 0.000718 !forc 8 14 3.687168 5.407910 36.522189 0.000004 0.000000 -0.000718 0.000718 !forc 9 5 0.062095 1.802637 6.848648 0.000026 0.000000 0.000548 0.000549 !forc 10 15 -0.142386 5.407910 38.821367 -0.000026 0.000000 -0.000548 0.000549 STRESS TENSOR KI 0.0042462523 0.0000000000 0.0000093794 0.0000000000 0.0042548718 -0.0000000000 0.0000093794 -0.0000000000 0.0043146495 STRESS TENSOR G1 -0.0004212893 -0.0000000000 -0.0000045000 -0.0000000000 -0.0004195872 0.0000000000 -0.0000045000 0.0000000000 -0.0004314332 STRESS TENSOR G2 0.0002985356 0.0000000000 0.0000029842 0.0000000000 0.0002984369 -0.0000000000 0.0000029842 -0.0000000000 0.0003046618 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014357441 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014357441 0.0000000000 -0.0000000000 0.0000000000 -0.0014357441 STRESS TENSOR XC -0.0015584978 -0.0000000000 -0.0000015157 -0.0000000000 -0.0015568944 0.0000000000 -0.0000015157 0.0000000000 -0.0015625155 STRESS TENSOR LO -0.1209659367 -0.0000000000 0.0011023563 -0.0000000000 -0.1228786761 0.0000000000 0.0011023563 0.0000000000 0.1165457298 STRESS TENSOR HA 0.0583592376 0.0000000000 -0.0003694177 0.0000000000 0.0591590272 -0.0000000000 -0.0003694177 -0.0000000000 -0.0576490290 STRESS TENSOR NL 0.0051969271 0.0000000000 -0.0000522751 0.0000000000 0.0051998012 -0.0000000000 -0.0000522751 -0.0000000000 0.0051660768 STRESS TENSOR EW 0.0547237466 0.0000000000 -0.0006883234 0.0000000000 0.0558187307 -0.0000000000 -0.0006883234 -0.0000000000 -0.0668162788 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000017291 -0.0000000000 0.0000002038 -0.0000000000 -0.0000031395 0.0000000000 0.0000002038 0.0000000000 -0.0000013673 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000017291 -0.0000000000 0.0000002038 -0.0000000000 -0.0000031395 0.0000000000 0.0000002038 0.0000000000 -0.0000013673 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.29441486 5.40790985 12.03166246 0.3031526 0.7500000 0.2636079 !ion 2 8.41262064 5.40790985 10.62239000 0.5922672 0.7500000 0.2329029 !ion 3 3.80765817 1.80263662 9.29896746 0.2686222 0.2500000 0.2037540 !ion 4 10.46821171 1.80263662 9.12369766 0.7364798 0.2500000 0.2001635 !ion 5 0.06209471 1.80263662 6.84864823 0.0052077 0.2500000 0.1499622 !ion 6 6.98583427 1.80263662 6.17434516 0.4914914 0.2500000 0.1354544 !ion 7 0.00116411 5.40790985 4.20418833 0.0006010 0.7500000 0.0920561 !ion 8 7.13013655 5.40790985 3.60316966 0.5013106 0.7500000 0.0791606 !ion 9 3.36974519 5.40790985 1.28929586 0.2368713 0.7500000 0.0283558 !ion 10 10.87664420 5.40790985 1.27743885 0.7642016 0.7500000 0.0283748 !ion 11 9.86096445 1.80263662 33.61422411 0.6968474 0.2500000 0.7363921 !ion 12 5.74275868 1.80263662 35.02349657 0.4077328 0.2500000 0.7670971 !ion 13 10.34772115 5.40790985 36.34691911 0.7313778 0.7500000 0.7962460 !ion 14 3.68716761 5.40790985 36.52218891 0.2635202 0.7500000 0.7998365 !ion 15 -0.14238565 5.40790985 38.82136715 -0.0052077 0.7500000 0.8500378 !ion 16 7.16954504 5.40790985 39.47154141 0.5085086 0.7500000 0.8645456 !ion 17 -0.08145505 1.80263662 41.46582706 -0.0006010 0.2500000 0.9079439 !ion 18 7.02524276 1.80263662 42.04271691 0.4986894 0.2500000 0.9208394 !ion 19 10.78563413 1.80263662 44.35659071 0.7631287 0.2500000 0.9716442 !ion 20 3.27873512 1.80263662 44.36844772 0.2357984 0.2500000 0.9716252 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05545775 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.007081 0.017948 0.024994 0.072127 0.083505 0.099987 ik = 2 0.030926 0.043864 0.050454 0.099577 0.100848 0.130899 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.04000 8 2 3 11 betar_dot_Psi 0.03200 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02800 36 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01200 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00500 2 8 9 10 modified_gram_schmidt 0.00200 2 9 10 23 m_CD_hardpart 0.00100 1 10 11 28 m_Force_term_Elocal_and_Epc 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303153 0.750000 0.263608 4.2944 5.4079 12.0317 1 1 1 !** 2 0.592267 0.750000 0.232903 8.4126 5.4079 10.6224 1 1 1 !** 3 0.268622 0.250000 0.203754 3.8077 1.8026 9.2990 1 1 1 !** 4 0.736480 0.250000 0.200163 10.4682 1.8026 9.1237 1 1 1 !** 5 0.005208 0.250000 0.149962 0.0621 1.8026 6.8486 1 1 1 !** 6 0.491491 0.250000 0.135454 6.9858 1.8026 6.1743 1 1 1 !** 7 0.000601 0.750000 0.092056 0.0012 5.4079 4.2042 1 1 1 !** 8 0.501311 0.750000 0.079161 7.1301 5.4079 3.6032 1 1 1 !** 9 0.236871 0.750000 0.028356 3.3697 5.4079 1.2893 1 1 1 !** 10 0.764202 0.750000 0.028375 10.8766 5.4079 1.2774 1 1 1 !** 11 0.696847 0.250000 0.736392 9.8610 1.8026 33.6142 1 1 1 !** 12 0.407733 0.250000 0.767097 5.7428 1.8026 35.0235 1 1 1 !** 13 0.731378 0.750000 0.796246 10.3477 5.4079 36.3469 1 1 1 !** 14 0.263520 0.750000 0.799837 3.6872 5.4079 36.5222 1 1 1 !** 15 -0.005208 0.750000 0.850038 -0.1424 5.4079 38.8214 1 1 1 !** 16 0.508509 0.750000 0.864546 7.1695 5.4079 39.4715 1 1 1 !** 17 -0.000601 0.250000 0.907944 -0.0815 1.8026 41.4658 1 1 1 !** 18 0.498689 0.250000 0.920839 7.0252 1.8026 42.0427 1 1 1 !** 19 0.763129 0.250000 0.971644 10.7856 1.8026 44.3566 1 1 1 !** 20 0.235798 0.250000 0.971625 3.2787 1.8026 44.3684 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2356702592 -0.0000000000 -0.0241288111 b_vector -0.0000000000 7.2105464643 -0.0000000000 c_vector -0.0802909415 0.0000000000 45.6700153815 -- stress tensor obtained from iteration_unit_cell 170 -- 0.0000017291 -0.0000000000 0.0000002038 -0.0000000000 -0.0000031395 0.0000000000 0.0000002038 0.0000000000 -0.0000013673 -- current cps and pos -- 4.2944148643 5.4079098483 12.0316624620 0.3031525817 0.7500000000 0.2636079071 8.4126206392 5.4079098483 10.6223899959 0.5922672050 0.7500000000 0.2329029367 3.8076581694 1.8026366161 9.2989674640 0.2686222497 0.2500000000 0.2037540150 10.4682117060 1.8026366161 9.1236976634 0.7364797602 0.2500000000 0.2001634545 0.0620947087 1.8026366161 6.8486482329 0.0052077148 0.2500000000 0.1499621542 6.9858342746 1.8026366161 6.1743451560 0.4914914372 0.2500000000 0.1354543941 0.0011641088 5.4079098483 4.2041883260 0.0006009818 0.7500000000 0.0920560852 7.1301365549 5.4079098483 3.6031696649 0.5013106024 0.7500000000 0.0791605972 3.3697451917 5.4079098483 1.2892958645 0.2368713132 0.7500000000 0.0283558321 10.8766441992 5.4079098483 1.2774388498 0.7642016316 0.7500000000 0.0283748126 9.8609644535 1.8026366161 33.6142241084 0.6968474183 0.2500000000 0.7363920929 5.7427586785 1.8026366161 35.0234965745 0.4077327950 0.2500000000 0.7670970633 10.3477211483 5.4079098483 36.3469191064 0.7313777503 0.7500000000 0.7962459850 3.6871676117 5.4079098483 36.5221889070 0.2635202398 0.7500000000 0.7998365455 -0.1423856502 5.4079098483 38.8213671486 -0.0052077148 0.7500000000 0.8500378458 7.1695450432 5.4079098483 39.4715414144 0.5085085628 0.7500000000 0.8645456059 -0.0814550503 1.8026366161 41.4658270555 -0.0006009818 0.2500000000 0.9079439148 7.0252427629 1.8026366161 42.0427169055 0.4986893976 0.2500000000 0.9208394028 10.7856341261 1.8026366161 44.3565907059 0.7631286868 0.2500000000 0.9716441679 3.2787351185 1.8026366161 44.3684477206 0.2357983684 0.2500000000 0.9716251874 -- max. stress : 0.0000031395 -- -- force acting on the unit cell -- a_vector 0.0000246106 0.0000000000 0.0000029342 b_vector -0.0000000000 -0.0000226376 0.0000000000 c_vector 0.0000091686 -0.0000000000 -0.0000624612 !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0003161666 -0.0000000000 0.0000494427 b_vector -0.0000000000 -0.0010784227 -0.0000000000 c_vector 0.0001514811 0.0000000000 -0.0065537372 max: 0.0065537372 -- new lattice -- a_vector 14.2359864259 -0.0000000000 -0.0240793684 b_vector -0.0000000000 7.2094680416 -0.0000000000 c_vector -0.0801394604 0.0000000000 45.6634616444 -- new cps and pos -- 4.2945506426 5.4071010312 12.0299498337 0.3031525817 0.7500000000 0.2636079071 8.4128431747 5.4071010312 10.6208928945 0.5922672050 0.7500000000 0.2329029367 3.8077739637 1.8023670104 9.2976453951 0.2686222497 0.2500000000 0.2037540150 10.4684748774 1.8023670104 9.1224222583 0.7364797602 0.2500000000 0.2001634545 0.0621190716 1.8023670104 6.8476656779 0.0052077148 0.2500000000 0.1499621542 6.9860101865 1.8023670104 6.1734817241 0.4914914372 0.2500000000 0.1354543941 0.0011782435 5.4071010312 4.2035850443 0.0006009818 0.7500000000 0.0920560852 7.1303070439 5.4071010312 3.6026756533 0.5013106024 0.7500000000 0.0791605972 3.3698243778 5.4071010312 1.2891217393 0.2368713132 0.7500000000 0.0283558321 10.8768901126 5.4071010312 1.2772906729 0.7642016316 0.7500000000 0.0283748126 9.8612963228 1.8023670104 33.6094324422 0.6968474183 0.2500000000 0.7363920929 5.7430037907 1.8023670104 35.0184893814 0.4077327950 0.2500000000 0.7670970633 10.3480730018 5.4071010312 36.3417368808 0.7313777503 0.7500000000 0.7962459850 3.6873720881 5.4071010312 36.5169600176 0.2635202398 0.7500000000 0.7998365455 -0.1422585321 5.4071010312 38.8157959665 -0.0052077148 0.7500000000 0.8500378458 7.1698367789 5.4071010312 39.4659005518 0.5085085628 0.7500000000 0.8645456059 -0.0813177040 1.8023670104 41.4598766000 -0.0006009818 0.2500000000 0.9079439148 7.0255399216 1.8023670104 42.0367066226 0.4986893976 0.2500000000 0.9208394028 10.7860225876 1.8023670104 44.3502605366 0.7631286868 0.2500000000 0.9716441679 3.2789568529 1.8023670104 44.3620916030 0.2357983684 0.2500000000 0.9716251874 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4414 0.0000 0.0002 14.2360 -0.0000 -0.0801 0.0000 0.8715 0.0000 -0.0000 7.2095 0.0000 0.0008 -0.0000 0.1376 -0.0241 -0.0000 45.6635 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.23601 a2= 7.20947 a3= 45.66353 a.u. a = 90.00000 b = 90.19747 g = 90.00000 deg. axis angle 19.19179 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4414 0.0000 0.0002 14.2360 -0.0000 -0.0801 0.0000 0.8715 0.0000 -0.0000 7.2095 0.0000 0.0008 -0.0000 0.1376 -0.0241 -0.0000 45.6635 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.294550643 5.407101031 12.029949834 0.000000000 2 8.412843175 5.407101031 10.620892895 0.000000000 3 3.807773964 1.802367010 9.297645395 0.000000000 4 10.468474877 1.802367010 9.122422258 0.000000000 5 0.062119072 1.802367010 6.847665678 0.000000000 6 6.986010187 1.802367010 6.173481724 0.000000000 7 0.001178244 5.407101031 4.203585044 0.000000000 8 7.130307044 5.407101031 3.602675653 0.000000000 9 3.369824378 5.407101031 1.289121739 0.000000000 10 10.876890113 5.407101031 1.277290673 0.000000000 11 9.861296323 1.802367010 33.609432442 0.000000000 12 5.743003791 1.802367010 35.018489381 0.000000000 13 10.348073002 5.407101031 36.341736881 0.000000000 14 3.687372088 5.407101031 36.516960018 0.000000000 15 -0.142258532 5.407101031 38.815795966 0.000000000 16 7.169836779 5.407101031 39.465900552 0.000000000 17 -0.081317704 1.802367010 41.459876600 0.000000000 18 7.025539922 1.802367010 42.036706623 0.000000000 19 10.786022588 1.802367010 44.350260537 0.000000000 20 3.278956853 1.802367010 44.362091603 0.000000000 === Symmetrized internal coordinates === 1 0.303152582 0.750000000 0.263607907 2 0.592267205 0.750000000 0.232902937 3 0.268622250 0.250000000 0.203754015 4 0.736479760 0.250000000 0.200163454 5 0.005207715 0.250000000 0.149962154 6 0.491491437 0.250000000 0.135454394 7 0.000600982 0.750000000 0.092056085 8 0.501310602 0.750000000 0.079160597 9 0.236871313 0.750000000 0.028355832 10 0.764201632 0.750000000 0.028374813 11 0.696847418 0.250000000 0.736392093 12 0.407732795 0.250000000 0.767097063 13 0.731377750 0.750000000 0.796245985 14 0.263520240 0.750000000 0.799836546 15 -0.005207715 0.750000000 0.850037846 16 0.508508563 0.750000000 0.864545606 17 -0.000600982 0.250000000 0.907943915 18 0.498689398 0.250000000 0.920839403 19 0.763128687 0.250000000 0.971644168 20 0.235798368 0.250000000 0.971625187 === Lattice parameters === a ,b ,c = 14.23600679 7.20946804 45.66353197 Bohr alpha,beta,gamma = 90.00000000 90.19746659 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 3.6047 0.0000 1.0000 0.0000 0.5000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 3.6047 -0.0000 -1.0000 -0.0000 0.5000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 59 KNXP,KNYP,KNZP = 19 10 59 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 59 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5085 40493 40493 !pwBS kgp_reduced = 40493 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40493 !kgp = 40493 !kgp_reduced = 40493 !|| ista_kngp, iend_kngp = 1, 2025, mp_kngp = 2025, kngp = 40493 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 788 n_rGpv = 19 10 59 mmdim = 38 20 118 !pwBS: g_list size = 38 20 118 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 131345984 172503424 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 170723968 131154624 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3268 0.0686 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1089 0.0686 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5099 5099 6335 !# JJT(=sum(iba)) = 10141 MEAN GRV = 3.99973117 !# pwbs kg_gamma = 0 ! iba( 1) = 5042, nbase( 5042, 1) = 6335 ! iba( 2) = 5099, nbase( 5099, 2) = 5731 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2025, mp_kgpm = 2025, kgpm = 40493 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5042 <> !|| ik = 2 iba( 2) = 5099 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002037283415 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2037283415D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40493 newldg = 13453 Ewald sum = 0.204971436147D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.85600 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 15 m_ES_Vnonlocal_W 0.04000 8 3 4 11 betar_dot_Psi 0.03900 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03300 42 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 4 m_PP_local_part 0.01400 1 8 9 16 evolve_WFs_in_subspace 0.01200 2 9 10 12 energy_eigen_values 0.01100 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00400 4 12 13 23 m_CD_hardpart 0.00100 1 13 14 28 m_Force_term_Elocal_and_Epc 0.00100 1 14 15 30 m_CD_wd_chgq 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 6565 171 1 1 ---- TOTAL ENERGY FOR 6565 -TH ITER= -48.792985042362 edel = 0.298122D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.156850439182 HA= 215.826960532423 XC= -21.892765828408 LO= -515.986548157918 NL= 17.131081825641 EW= 204.971436146719 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1069, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 6565) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05700 21.92 6 1 2 17 decide_correction_vector 0.05600 21.54 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04100 15.77 54 3 4 15 m_ES_Vnonlocal_W 0.04100 15.77 8 4 5 20 prepare_Hloc_phi 0.04100 15.77 6 5 6 11 betar_dot_Psi 0.03000 11.54 10 6 7 8 m_XC_cal_potential 0.02400 9.23 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.38 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00800 3.08 6 9 10 22 m_CD_softpart 0.00700 2.69 1 10 Total cputime of ( 6565 )-th iteration 0.26000 / 1425.747 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6566 171 1 2 ---- TOTAL ENERGY FOR 6566 -TH ITER= -76.012173071125 edel = -0.272192D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.741329151197 HA= 301.089942298899 XC= -24.275231038660 LO= -611.245411819692 NL= 20.705762190413 EW= 204.971436146719 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 245, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6567 171 1 3 ---- TOTAL ENERGY FOR 6567 -TH ITER= -77.751911435794 edel = -0.173974D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.655457622520 HA= 297.569738991845 XC= -24.382532387087 LO= -607.239825046136 NL= 19.673813236344 EW= 204.971436146719 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 6567) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06200 22.88 6 1 2 17 decide_correction_vector 0.05600 20.66 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 15.87 54 3 4 20 prepare_Hloc_phi 0.04100 15.13 6 4 5 15 m_ES_Vnonlocal_W 0.04100 15.13 8 5 6 11 betar_dot_Psi 0.03200 11.81 10 6 7 8 m_XC_cal_potential 0.02800 10.33 2 7 8 16 evolve_WFs_in_subspace 0.01200 4.43 2 8 9 22 m_CD_softpart 0.00800 2.95 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.58 6 10 Total cputime of ( 6567 )-th iteration 0.27100 / 1426.281 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6568 171 1 4 ---- TOTAL ENERGY FOR 6568 -TH ITER= -78.200453456121 edel = -0.448542D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.205703426538 HA= 294.394393954386 XC= -24.274910895590 LO= -603.421653136760 NL= 18.924577048586 EW= 204.971436146719 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 6568) >> no id subroutine name time(sec) r(%) count no(2) 1 17 decide_correction_vector 0.05600 21.46 6 1 2 21 evolve_WFs_in_subspace 0.05500 21.07 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 16.48 54 3 4 15 m_ES_Vnonlocal_W 0.04300 16.48 8 4 5 20 prepare_Hloc_phi 0.04100 15.71 6 5 6 11 betar_dot_Psi 0.03100 11.88 10 6 7 8 m_XC_cal_potential 0.02400 9.20 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.36 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.68 6 9 10 22 m_CD_softpart 0.00700 2.68 1 10 Total cputime of ( 6568 )-th iteration 0.26100 / 1426.542 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6569 171 1 5 ---- TOTAL ENERGY FOR 6569 -TH ITER= -78.437660090838 edel = -0.237207D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.325793411454 HA= 290.791020123547 XC= -23.959787598272 LO= -598.215817325740 NL= 17.649695151454 EW= 204.971436146719 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6570 171 1 6 ---- TOTAL ENERGY FOR 6570 -TH ITER= -78.469131663011 edel = -0.314716D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.326405564837 HA= 290.024480470950 XC= -23.957294494299 LO= -597.440833352019 NL= 17.606674000801 EW= 204.971436146719 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6571 171 1 7 ---- TOTAL ENERGY FOR 6571 -TH ITER= -78.517832151637 edel = -0.487005D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.312877238357 HA= 288.227469351453 XC= -23.952950209795 LO= -595.572947738849 NL= 17.496283060479 EW= 204.971436146719 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6572 171 1 8 ---- TOTAL ENERGY FOR 6572 -TH ITER= -78.534558290574 edel = -0.167261D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.264136405547 HA= 287.497404252941 XC= -23.934880572165 LO= -594.779748141696 NL= 17.447093618080 EW= 204.971436146719 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 307, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6573 171 1 9 ---- TOTAL ENERGY FOR 6573 -TH ITER= -78.578729257170 edel = -0.441710D-01 : SOLVER = SUBMAT + RMM3 KI= 30.180479734576 HA= 284.740018225806 XC= -23.902292178867 LO= -591.995362710583 NL= 17.426991525179 EW= 204.971436146719 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1112, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 6573) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 24.84 8 1 2 11 betar_dot_Psi 0.03100 19.25 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 18.01 36 3 4 8 m_XC_cal_potential 0.02300 14.29 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.70 2 5 6 22 m_CD_softpart 0.00700 4.35 1 6 7 12 energy_eigen_values 0.00600 3.73 2 7 8 10 modified_gram_schmidt 0.00300 1.86 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 6573 )-th iteration 0.16100 / 1427.750 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6574 171 1 10 ---- TOTAL ENERGY FOR 6574 -TH ITER= -78.590595428541 edel = -0.118662D-01 : SOLVER = SUBMAT + RMM3 KI= 30.135562709590 HA= 283.443762583717 XC= -23.885896308352 LO= -590.664042065691 NL= 17.408581505476 EW= 204.971436146719 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 191, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6575 171 1 11 ---- TOTAL ENERGY FOR 6575 -TH ITER= -78.590736853508 edel = -0.141425D-03 : SOLVER = SUBMAT + RMM3 KI= 30.138404210638 HA= 283.702838034029 XC= -23.887013358858 LO= -590.926579995059 NL= 17.410178109024 EW= 204.971436146719 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2579, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6576 171 1 12 ---- TOTAL ENERGY FOR 6576 -TH ITER= -78.591970719211 edel = -0.123387D-02 : SOLVER = SUBMAT + RMM3 KI= 30.138248418360 HA= 283.146295105814 XC= -23.886324231833 LO= -590.373898609125 NL= 17.412272450854 EW= 204.971436146719 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3630, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6577 171 1 13 ---- TOTAL ENERGY FOR 6577 -TH ITER= -78.601527472019 edel = -0.955675D-02 : SOLVER = SUBMAT + RMM3 KI= 30.103562724974 HA= 281.823470203966 XC= -23.872438215108 LO= -589.027427208690 NL= 17.399868876120 EW= 204.971436146719 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4450, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6578 171 1 14 ---- TOTAL ENERGY FOR 6578 -TH ITER= -78.603926048088 edel = -0.239858D-02 : SOLVER = SUBMAT + RMM3 KI= 30.056049512161 HA= 280.290784504607 XC= -23.852865069865 LO= -587.445149551290 NL= 17.375818409580 EW= 204.971436146719 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3613, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6579 171 1 15 ---- TOTAL ENERGY FOR 6579 -TH ITER= -78.604507929493 edel = -0.581881D-03 : SOLVER = SUBMAT + RMM3 KI= 30.038917274432 HA= 280.180035505897 XC= -23.846947375735 LO= -587.309802211847 NL= 17.361852731041 EW= 204.971436146719 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2180, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6580 171 1 16 ---- TOTAL ENERGY FOR 6580 -TH ITER= -78.604847252490 edel = -0.339323D-03 : SOLVER = SUBMAT + RMM3 KI= 30.039315873490 HA= 280.416347950796 XC= -23.847454878476 LO= -587.552246494296 NL= 17.367754149278 EW= 204.971436146719 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6581 171 1 17 ---- TOTAL ENERGY FOR 6581 -TH ITER= -78.605147825831 edel = -0.300573D-03 : SOLVER = SUBMAT + RMM3 KI= 30.046666119232 HA= 280.766652543304 XC= -23.850781015703 LO= -587.911457918453 NL= 17.372336299071 EW= 204.971436146719 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6582 171 1 18 ---- TOTAL ENERGY FOR 6582 -TH ITER= -78.605072083077 edel = 0.757428D-04 : SOLVER = SUBMAT + RMM3 KI= 30.048470191525 HA= 280.894556090171 XC= -23.851502811397 LO= -588.040276442822 NL= 17.372244742726 EW= 204.971436146719 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6583 171 1 19 ---- TOTAL ENERGY FOR 6583 -TH ITER= -78.605160300540 edel = -0.882175D-04 : SOLVER = SUBMAT + RMM3 KI= 30.045485063476 HA= 280.786849549204 XC= -23.850161583993 LO= -587.929977159905 NL= 17.371207683958 EW= 204.971436146719 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6584 171 1 20 ---- TOTAL ENERGY FOR 6584 -TH ITER= -78.605189684264 edel = -0.293837D-04 : SOLVER = SUBMAT + RMM3 KI= 30.044307121253 HA= 280.720834912045 XC= -23.849661382358 LO= -587.862958551194 NL= 17.370852069270 EW= 204.971436146719 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6585 171 1 21 ---- TOTAL ENERGY FOR 6585 -TH ITER= -78.605199646660 edel = -0.996240D-05 : SOLVER = SUBMAT + RMM3 KI= 30.042444463724 HA= 280.642656260149 XC= -23.848900738295 LO= -587.782799350392 NL= 17.369963571435 EW= 204.971436146719 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6586 171 1 22 ---- TOTAL ENERGY FOR 6586 -TH ITER= -78.605199603961 edel = 0.426983D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042185256249 HA= 280.625926545064 XC= -23.848794875621 LO= -587.765918484291 NL= 17.369965807920 EW= 204.971436146719 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6587 171 1 23 ---- TOTAL ENERGY FOR 6587 -TH ITER= -78.605200250158 edel = -0.646196D-06 : SOLVER = SUBMAT + RMM3 KI= 30.042174252700 HA= 280.627774137970 XC= -23.848788429452 LO= -587.767716043754 NL= 17.369919685660 EW= 204.971436146719 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6588 171 1 24 ---- TOTAL ENERGY FOR 6588 -TH ITER= -78.605201004233 edel = -0.754076D-06 : SOLVER = SUBMAT + RMM3 KI= 30.042361130091 HA= 280.633541768480 XC= -23.848860849322 LO= -587.773743331792 NL= 17.370064131591 EW= 204.971436146719 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6589 171 1 25 ---- TOTAL ENERGY FOR 6589 -TH ITER= -78.605201720568 edel = -0.716335D-06 : SOLVER = SUBMAT + RMM3 KI= 30.042683104732 HA= 280.648550040080 XC= -23.848986499739 LO= -587.789086834071 NL= 17.370202321711 EW= 204.971436146719 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6590 171 1 26 ---- TOTAL ENERGY FOR 6590 -TH ITER= -78.605201762415 edel = -0.418470D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042796264136 HA= 280.654965954280 XC= -23.849027174078 LO= -587.795594241734 NL= 17.370221288262 EW= 204.971436146719 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6591 171 1 27 ---- TOTAL ENERGY FOR 6591 -TH ITER= -78.605201850320 edel = -0.879052D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042731315222 HA= 280.652439241373 XC= -23.849000017299 LO= -587.792980882302 NL= 17.370172345966 EW= 204.971436146719 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6592 171 1 28 ---- TOTAL ENERGY FOR 6592 -TH ITER= -78.605201897587 edel = -0.472667D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042691476473 HA= 280.650962134714 XC= -23.848983408972 LO= -587.791472211586 NL= 17.370163965064 EW= 204.971436146719 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6593 171 1 29 ---- TOTAL ENERGY FOR 6593 -TH ITER= -78.605201931464 edel = -0.338774D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042678101740 HA= 280.650482705741 XC= -23.848977174430 LO= -587.790977157756 NL= 17.370155446523 EW= 204.971436146719 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6594 171 1 30 ---- TOTAL ENERGY FOR 6594 -TH ITER= -78.605201938951 edel = -0.748702D-08 : SOLVER = SUBMAT + RMM3 KI= 30.042673464088 HA= 280.650268452434 XC= -23.848973591822 LO= -587.790755380467 NL= 17.370148970096 EW= 204.971436146719 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6595 171 1 31 ---- TOTAL ENERGY FOR 6595 -TH ITER= -78.605201961019 edel = -0.220673D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042662931073 HA= 280.649651839650 XC= -23.848969152992 LO= -587.790129204607 NL= 17.370145479139 EW= 204.971436146719 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 6595) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 23.56 8 1 2 8 m_XC_cal_potential 0.03300 18.97 2 2 3 11 betar_dot_Psi 0.03200 18.39 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02800 16.09 36 4 5 16 evolve_WFs_in_subspace 0.01300 7.47 2 5 6 22 m_CD_softpart 0.00700 4.02 1 6 7 12 energy_eigen_values 0.00400 2.30 2 7 8 10 modified_gram_schmidt 0.00300 1.72 2 8 9 23 m_CD_hardpart 0.00100 0.57 1 9 10 25 m_CD_mix_pulay 0.00100 0.57 1 10 Total cputime of ( 6595 )-th iteration 0.17400 / 1431.316 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6596 171 1 32 ---- TOTAL ENERGY FOR 6596 -TH ITER= -78.605201965759 edel = -0.473983D-08 : SOLVER = SUBMAT + RMM3 KI= 30.042665155747 HA= 280.649667953004 XC= -23.848968498110 LO= -587.790140646714 NL= 17.370137923596 EW= 204.971436146719 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 6596) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 24.69 8 1 2 11 betar_dot_Psi 0.03000 18.52 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 17.28 36 3 4 8 m_XC_cal_potential 0.02400 14.81 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.64 2 5 6 22 m_CD_softpart 0.00700 4.32 1 6 7 12 energy_eigen_values 0.00500 3.09 2 7 8 10 modified_gram_schmidt 0.00300 1.85 2 8 9 25 m_CD_mix_pulay 0.00200 1.23 1 9 Total cputime of ( 6596 )-th iteration 0.16200 / 1431.478 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6597 171 1 33 ---- TOTAL ENERGY FOR 6597 -TH ITER= -78.605201972750 edel = -0.699100D-08 : SOLVER = SUBMAT + RMM3 KI= 30.042667155862 HA= 280.649840634082 XC= -23.848969265441 LO= -587.790313723613 NL= 17.370137079642 EW= 204.971436146719 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6598 171 1 34 ---- TOTAL ENERGY FOR 6598 -TH ITER= -78.605201973637 edel = -0.887752D-09 : SOLVER = SUBMAT + RMM3 KI= 30.042664455477 HA= 280.649830751171 XC= -23.848968201576 LO= -587.790301340318 NL= 17.370136214890 EW= 204.971436146719 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.8878D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.102672445474D-02 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 6598 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.294551 5.407101 12.029950 -0.000049 0.000000 0.001026 0.001027 !forc 2 11 9.861296 1.802367 33.609432 0.000049 0.000000 -0.001026 0.001027 !forc 3 2 8.412843 5.407101 10.620893 -0.000059 0.000000 0.000897 0.000899 !forc 4 12 5.743004 1.802367 35.018489 0.000059 0.000000 -0.000897 0.000899 !forc 5 4 10.468475 1.802367 9.122422 0.000033 0.000000 0.000725 0.000725 !forc 6 14 3.687372 5.407101 36.516960 -0.000033 0.000000 -0.000725 0.000725 !forc 7 13 10.348073 5.407101 36.341737 -0.000041 0.000000 -0.000711 0.000713 !forc 8 3 3.807774 1.802367 9.297645 0.000041 0.000000 0.000711 0.000713 !forc 9 5 0.062119 1.802367 6.847666 0.000029 0.000000 0.000588 0.000589 !forc 10 15 -0.142259 5.407101 38.815796 -0.000029 0.000000 -0.000588 0.000589 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 40493 newldg = 13453 Ewald sum = 0.204766792606D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 6598) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04200 20.29 8 1 2 11 betar_dot_Psi 0.03600 17.39 12 2 3 8 m_XC_cal_potential 0.03500 16.91 3 3 4 13 m_ES_WF_in_Rspace(1) 0.03300 15.94 42 4 5 26 m_Force_term_drv_of_flmt 0.01600 7.73 1 5 6 16 evolve_WFs_in_subspace 0.01200 5.80 2 6 7 12 energy_eigen_values 0.01100 5.31 4 7 8 22 m_CD_softpart 0.00700 3.38 1 8 9 10 modified_gram_schmidt 0.00500 2.42 4 9 10 23 m_CD_hardpart 0.00100 0.48 1 10 Total cputime of ( 6598 )-th iteration 0.20700 / 1431.846 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6599 171 2 1 ---- TOTAL ENERGY FOR 6599 -TH ITER= -78.605227504831 edel = -0.255312D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.039169783896 HA= 280.447463659187 XC= -23.847530544907 LO= -587.380109143062 NL= 17.368986133934 EW= 204.766792606121 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 6599) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.14 6 1 2 17 decide_correction_vector 0.05500 20.99 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 16.79 54 3 4 15 m_ES_Vnonlocal_W 0.04300 16.41 8 4 5 20 prepare_Hloc_phi 0.04000 15.27 6 5 6 11 betar_dot_Psi 0.03000 11.45 10 6 7 8 m_XC_cal_potential 0.02300 8.78 2 7 8 16 evolve_WFs_in_subspace 0.01300 4.96 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.67 6 9 10 22 m_CD_softpart 0.00700 2.67 1 10 Total cputime of ( 6599 )-th iteration 0.26200 / 1432.109 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6600 171 2 2 ---- TOTAL ENERGY FOR 6600 -TH ITER= -78.605227582651 edel = -0.778202D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.039068895118 HA= 280.438541449500 XC= -23.847497553406 LO= -587.371252558467 NL= 17.369119578483 EW= 204.766792606121 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6601 171 2 3 ---- TOTAL ENERGY FOR 6601 -TH ITER= -78.605227672673 edel = -0.900224D-07 : SOLVER = SUBMAT + RMM3 KI= 30.039121940307 HA= 280.440578063434 XC= -23.847520737468 LO= -587.373367340698 NL= 17.369167795630 EW= 204.766792606121 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 6601) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.00 8 1 2 11 betar_dot_Psi 0.03100 19.37 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 17.50 36 3 4 8 m_XC_cal_potential 0.02400 15.00 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.75 2 5 6 22 m_CD_softpart 0.00700 4.38 1 6 7 12 energy_eigen_values 0.00500 3.12 2 7 8 10 modified_gram_schmidt 0.00300 1.88 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 6601 )-th iteration 0.16000 / 1432.529 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6602 171 2 4 ---- TOTAL ENERGY FOR 6602 -TH ITER= -78.605227739031 edel = -0.663578D-07 : SOLVER = SUBMAT + RMM3 KI= 30.039177118925 HA= 280.443183994700 XC= -23.847540283913 LO= -587.376035597385 NL= 17.369194422520 EW= 204.766792606121 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6603 171 2 5 ---- TOTAL ENERGY FOR 6603 -TH ITER= -78.605227783559 edel = -0.445274D-07 : SOLVER = SUBMAT + RMM3 KI= 30.039259488259 HA= 280.448036650632 XC= -23.847570877158 LO= -587.380999043454 NL= 17.369253392042 EW= 204.766792606121 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6604 171 2 6 ---- TOTAL ENERGY FOR 6604 -TH ITER= -78.605227785596 edel = -0.203778D-08 : SOLVER = SUBMAT + RMM3 KI= 30.039257898698 HA= 280.447966291650 XC= -23.847569187964 LO= -587.380929221245 NL= 17.369253827143 EW= 204.766792606121 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6605 171 2 7 ---- TOTAL ENERGY FOR 6605 -TH ITER= -78.605227785825 edel = -0.228795D-09 : SOLVER = SUBMAT + RMM3 KI= 30.039263000838 HA= 280.448048264203 XC= -23.847570459742 LO= -587.381020944059 NL= 17.369259746813 EW= 204.766792606121 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.2288D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.961746265875D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 6605 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.294378 5.407101 12.033539 -0.000061 0.000000 0.000960 0.000962 !forc 2 11 9.861469 1.802367 33.605843 0.000061 0.000000 -0.000960 0.000962 !forc 3 2 8.412635 5.407101 10.624034 -0.000030 0.000000 0.000849 0.000850 !forc 4 12 5.743212 1.802367 35.015349 0.000030 0.000000 -0.000849 0.000850 !forc 5 3 3.807916 1.802367 9.300135 0.000057 0.000000 0.000721 0.000723 !forc 6 13 10.347930 5.407101 36.339247 -0.000057 0.000000 -0.000721 0.000723 !forc 7 4 10.468592 1.802367 9.124958 -0.000006 0.000000 0.000706 0.000706 !forc 8 14 3.687255 5.407101 36.514424 0.000006 0.000000 -0.000706 0.000706 !forc 9 5 0.062222 1.802367 6.849724 0.000026 0.000000 0.000542 0.000543 !forc 10 15 -0.142362 5.407101 38.813738 -0.000026 0.000000 -0.000542 0.000543 STRESS TENSOR KI 0.0042472731 0.0000000000 0.0000093545 0.0000000000 0.0042563927 0.0000000000 0.0000093545 0.0000000000 0.0043155347 STRESS TENSOR G1 -0.0004214004 -0.0000000000 -0.0000045031 -0.0000000000 -0.0004197024 -0.0000000000 -0.0000045031 -0.0000000000 -0.0004315273 STRESS TENSOR G2 0.0002986155 0.0000000000 0.0000029863 0.0000000000 0.0002985196 0.0000000000 0.0000029863 0.0000000000 0.0003047296 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014361332 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014361332 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014361332 STRESS TENSOR XC -0.0015589181 -0.0000000000 -0.0000015168 -0.0000000000 -0.0015573159 -0.0000000000 -0.0000015168 -0.0000000000 -0.0015629310 STRESS TENSOR LO -0.1209063631 -0.0000000000 0.0011018720 -0.0000000000 -0.1228208750 0.0000000000 0.0011018720 0.0000000000 0.1164849113 STRESS TENSOR HA 0.0583297559 0.0000000000 -0.0003690413 0.0000000000 0.0591302539 -0.0000000000 -0.0003690413 -0.0000000000 -0.0576194775 STRESS TENSOR NL 0.0051982337 0.0000000000 -0.0000523318 0.0000000000 0.0052011813 0.0000000000 -0.0000523318 0.0000000000 0.0051676228 STRESS TENSOR EW 0.0546916237 0.0000000000 -0.0006881628 0.0000000000 0.0557875408 -0.0000000000 -0.0006881628 -0.0000000000 -0.0667872375 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000016053 -0.0000000000 0.0000001739 -0.0000000000 -0.0000028222 -0.0000000000 0.0000001739 -0.0000000000 -0.0000015771 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000016053 -0.0000000000 0.0000001739 -0.0000000000 -0.0000028222 -0.0000000000 0.0000001739 -0.0000000000 -0.0000015771 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.29437756 5.40710103 12.03353920 0.3031409 0.7500000 0.2636865 !ion 2 8.41263529 5.40710103 10.62403373 0.5922530 0.7500000 0.2329717 !ion 3 3.80791648 1.80236701 9.30013519 0.2686326 0.2500000 0.2038085 !ion 4 10.46859173 1.80236701 9.12495809 0.7364883 0.2500000 0.2002190 !ion 5 0.06222220 1.80236701 6.84972359 0.0052152 0.2500000 0.1500072 !ion 6 6.98613499 1.80236701 6.17542887 0.4915004 0.2500000 0.1354970 !ion 7 0.00110068 5.40710103 4.20467173 0.0005957 0.7500000 0.0920799 !ion 8 7.13035322 5.40710103 3.60360537 0.5013140 0.7500000 0.0791810 !ion 9 3.36982507 5.40710103 1.28970997 0.2368714 0.7500000 0.0283687 !ion 10 10.87688380 5.40710103 1.27771408 0.7642012 0.7500000 0.0283841 !ion 11 9.86146940 1.80236701 33.60584308 0.6968591 0.2500000 0.7363135 !ion 12 5.74321167 1.80236701 35.01534854 0.4077470 0.2500000 0.7670283 !ion 13 10.34793049 5.40710103 36.33924708 0.7313674 0.7500000 0.7961915 !ion 14 3.68725523 5.40710103 36.51442419 0.2635117 0.7500000 0.7997810 !ion 15 -0.14236166 5.40710103 38.81373806 -0.0052152 0.7500000 0.8499928 !ion 16 7.16971198 5.40710103 39.46395340 0.5084996 0.7500000 0.8645030 !ion 17 -0.08124014 1.80236701 41.45878991 -0.0005957 0.2500000 0.9079201 !ion 18 7.02549375 1.80236701 42.03577690 0.4986860 0.2500000 0.9208190 !ion 19 10.78602190 1.80236701 44.34967231 0.7631286 0.2500000 0.9716313 !ion 20 3.27896316 1.80236701 44.36166819 0.2357988 0.2500000 0.9716159 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.06065223 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.007146 0.017997 0.025038 0.072188 0.083560 0.100037 ik = 2 0.030985 0.043908 0.050505 0.099662 0.100941 0.130988 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.04200 8 2 3 11 betar_dot_Psi 0.03000 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02700 36 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01300 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00600 2 8 9 10 modified_gram_schmidt 0.00200 2 9 10 23 m_CD_hardpart 0.00100 1 10 11 30 m_CD_wd_chgq 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303141 0.750000 0.263687 4.2944 5.4071 12.0335 1 1 1 !** 2 0.592253 0.750000 0.232972 8.4126 5.4071 10.6240 1 1 1 !** 3 0.268633 0.250000 0.203809 3.8079 1.8024 9.3001 1 1 1 !** 4 0.736488 0.250000 0.200219 10.4686 1.8024 9.1250 1 1 1 !** 5 0.005215 0.250000 0.150007 0.0622 1.8024 6.8497 1 1 1 !** 6 0.491500 0.250000 0.135497 6.9861 1.8024 6.1754 1 1 1 !** 7 0.000596 0.750000 0.092080 0.0011 5.4071 4.2047 1 1 1 !** 8 0.501314 0.750000 0.079181 7.1304 5.4071 3.6036 1 1 1 !** 9 0.236871 0.750000 0.028369 3.3698 5.4071 1.2897 1 1 1 !** 10 0.764201 0.750000 0.028384 10.8769 5.4071 1.2777 1 1 1 !** 11 0.696859 0.250000 0.736313 9.8615 1.8024 33.6058 1 1 1 !** 12 0.407747 0.250000 0.767028 5.7432 1.8024 35.0153 1 1 1 !** 13 0.731367 0.750000 0.796191 10.3479 5.4071 36.3392 1 1 1 !** 14 0.263512 0.750000 0.799781 3.6873 5.4071 36.5144 1 1 1 !** 15 -0.005215 0.750000 0.849993 -0.1424 5.4071 38.8137 1 1 1 !** 16 0.508500 0.750000 0.864503 7.1697 5.4071 39.4640 1 1 1 !** 17 -0.000596 0.250000 0.907920 -0.0812 1.8024 41.4588 1 1 1 !** 18 0.498686 0.250000 0.920819 7.0255 1.8024 42.0358 1 1 1 !** 19 0.763129 0.250000 0.971631 10.7860 1.8024 44.3497 1 1 1 !** 20 0.235799 0.250000 0.971616 3.2790 1.8024 44.3617 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2359864259 -0.0000000000 -0.0240793684 b_vector -0.0000000000 7.2094680416 -0.0000000000 c_vector -0.0801394604 0.0000000000 45.6634616444 -- stress tensor obtained from iteration_unit_cell 171 -- 0.0000016053 -0.0000000000 0.0000001739 -0.0000000000 -0.0000028222 -0.0000000000 0.0000001739 -0.0000000000 -0.0000015771 -- current cps and pos -- 4.2943775609 5.4071010312 12.0335391987 0.3031408661 0.7500000000 0.2636865057 8.4126352935 5.4071010312 10.6240337345 0.5922529896 0.7500000000 0.2329717115 3.8079164801 1.8023670104 9.3001351911 0.2686325677 0.2500000000 0.2038085454 10.4685917309 1.8023670104 9.1249580869 0.7364882811 0.2500000000 0.2002189920 0.0622222033 1.8023670104 6.8497235873 0.0052152130 0.2500000000 0.1500072250 6.9861349851 1.8023670104 6.1754288710 0.4915004437 0.2500000000 0.1354970401 0.0011006817 5.4071010312 4.2046717306 0.0005956674 0.7500000000 0.0920798801 7.1303532155 5.4071010312 3.6036053714 0.5013139604 0.7500000000 0.0791809592 3.3698250702 5.4071010312 1.2897099674 0.2368714343 0.7500000000 0.0283687140 10.8768838047 5.4071010312 1.2777140842 0.7642012408 0.7500000000 0.0283840848 9.8614694045 1.8023670104 33.6058430772 0.6968591339 0.2500000000 0.7363134943 5.7432116719 1.8023670104 35.0153485414 0.4077470104 0.2500000000 0.7670282885 10.3479304854 5.4071010312 36.3392470848 0.7313674323 0.7500000000 0.7961914546 3.6872552345 5.4071010312 36.5144241890 0.2635117189 0.7500000000 0.7997810080 -0.1423616637 5.4071010312 38.8137380571 -0.0052152130 0.7500000000 0.8499927750 7.1697119803 5.4071010312 39.4639534049 0.5084995563 0.7500000000 0.8645029599 -0.0812401422 1.8023670104 41.4587899138 -0.0005956674 0.2500000000 0.9079201199 7.0254937499 1.8023670104 42.0357769045 0.4986860396 0.2500000000 0.9208190408 10.7860218952 1.8023670104 44.3496723085 0.7631285657 0.2500000000 0.9716312860 3.2789631607 1.8023670104 44.3616681917 0.2357987592 0.2500000000 0.9716159152 -- max. stress : 0.0000028222 -- -- force acting on the unit cell -- a_vector 0.0000228484 0.0000000000 0.0000025130 b_vector -0.0000000000 -0.0000203463 0.0000000000 c_vector 0.0000078103 -0.0000000000 -0.0000720310 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0003535678 -0.0000000000 0.0000552701 b_vector -0.0000000000 -0.0012182207 -0.0000000000 c_vector 0.0001692416 -0.0000000000 -0.0074374087 max: 0.0074374087 -- new lattice -- a_vector 14.2363399936 -0.0000000000 -0.0240240983 b_vector -0.0000000000 7.2082498210 -0.0000000000 c_vector -0.0799702188 0.0000000000 45.6560242357 -- new cps and pos -- 4.2945293685 5.4061873657 12.0315948090 0.3031408661 0.7500000000 0.2636865057 8.4128841236 5.4061873657 10.6223337626 0.5922529896 0.7500000000 0.2329717115 3.8080459528 1.8020624552 9.2986342310 0.2686325677 0.2500000000 0.2038085454 10.4688860148 1.8020624552 9.1235096822 0.7364882811 0.2500000000 0.2002189920 0.0622494347 1.8020624552 6.8486082105 0.0052152130 0.2500000000 0.1500072250 6.9863316956 1.8020624552 6.1744482894 0.4915004437 0.2500000000 0.1354970401 0.0011164761 5.4061873657 4.2039869278 0.0005956674 0.7500000000 0.0920798801 7.1305438647 5.4061873657 3.6030441779 0.5013139604 0.7500000000 0.0791809592 3.3699136215 5.4061873657 1.2895120696 0.2368714343 0.7500000000 0.0283687140 10.8771588054 5.4061873657 1.2775452176 0.7642012408 0.7500000000 0.0283840848 9.8618404063 1.8020624552 33.6004053283 0.6968591339 0.2500000000 0.7363134943 5.7434856512 1.8020624552 35.0096663748 0.4077470104 0.2500000000 0.7670282885 10.3483238221 5.4061873657 36.3333659063 0.7313674323 0.7500000000 0.7961914546 3.6874837600 5.4061873657 36.5084904551 0.2635117189 0.7500000000 0.7997810080 -0.1422196535 5.4061873657 38.8074160252 -0.0052152130 0.7500000000 0.8499927750 7.1700380792 5.4061873657 39.4575518479 0.5084995563 0.7500000000 0.8645029599 -0.0810866949 1.8020624552 41.4520373079 -0.0005956674 0.2500000000 0.9079201199 7.0258259101 1.8020624552 42.0289559594 0.4986860396 0.2500000000 0.9208190408 10.7864561534 1.8020624552 44.3424880678 0.7631285657 0.2500000000 0.9716312860 3.2792109694 1.8020624552 44.3544549197 0.2357987592 0.2500000000 0.9716159152 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4413 0.0000 0.0002 14.2363 -0.0000 -0.0800 0.0000 0.8717 0.0000 -0.0000 7.2082 0.0000 0.0008 -0.0000 0.1376 -0.0240 -0.0000 45.6560 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.23636 a2= 7.20825 a3= 45.65609 a.u. a = 90.00000 b = 90.19705 g = 90.00000 deg. axis angle 19.19457 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4413 0.0000 0.0002 14.2363 -0.0000 -0.0800 0.0000 0.8717 0.0000 -0.0000 7.2082 0.0000 0.0008 -0.0000 0.1376 -0.0240 -0.0000 45.6560 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.294529369 5.406187366 12.031594809 0.000000000 2 8.412884124 5.406187366 10.622333763 0.000000000 3 3.808045953 1.802062455 9.298634231 0.000000000 4 10.468886015 1.802062455 9.123509682 0.000000000 5 0.062249435 1.802062455 6.848608210 0.000000000 6 6.986331696 1.802062455 6.174448289 0.000000000 7 0.001116476 5.406187366 4.203986928 0.000000000 8 7.130543865 5.406187366 3.603044178 0.000000000 9 3.369913621 5.406187366 1.289512070 0.000000000 10 10.877158805 5.406187366 1.277545218 0.000000000 11 9.861840406 1.802062455 33.600405328 0.000000000 12 5.743485651 1.802062455 35.009666375 0.000000000 13 10.348323822 5.406187366 36.333365906 0.000000000 14 3.687483760 5.406187366 36.508490455 0.000000000 15 -0.142219653 5.406187366 38.807416025 0.000000000 16 7.170038079 5.406187366 39.457551848 0.000000000 17 -0.081086695 1.802062455 41.452037308 0.000000000 18 7.025825910 1.802062455 42.028955959 0.000000000 19 10.786456153 1.802062455 44.342488068 0.000000000 20 3.279210969 1.802062455 44.354454920 0.000000000 === Symmetrized internal coordinates === 1 0.303140866 0.750000000 0.263686506 2 0.592252990 0.750000000 0.232971712 3 0.268632568 0.250000000 0.203808545 4 0.736488281 0.250000000 0.200218992 5 0.005215213 0.250000000 0.150007225 6 0.491500444 0.250000000 0.135497040 7 0.000595667 0.750000000 0.092079880 8 0.501313960 0.750000000 0.079180959 9 0.236871434 0.750000000 0.028368714 10 0.764201241 0.750000000 0.028384085 11 0.696859134 0.250000000 0.736313494 12 0.407747010 0.250000000 0.767028288 13 0.731367432 0.750000000 0.796191455 14 0.263511719 0.750000000 0.799781008 15 -0.005215213 0.750000000 0.849992775 16 0.508499556 0.750000000 0.864502960 17 -0.000595667 0.250000000 0.907920120 18 0.498686040 0.250000000 0.920819041 19 0.763128566 0.250000000 0.971631286 20 0.235798759 0.250000000 0.971615915 === Lattice parameters === a ,b ,c = 14.23636026 7.20824982 45.65609427 Bohr alpha,beta,gamma = 90.00000000 90.19704573 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 -0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 3.6041 0.0000 1.0000 0.0000 0.5000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 -0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 3.6041 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 59 KNXP,KNYP,KNZP = 19 10 59 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 59 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5077 40477 40477 !pwBS kgp_reduced = 40477 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40477 !kgp = 40477 !kgp_reduced = 40477 !|| ista_kngp, iend_kngp = 1, 2024, mp_kngp = 2024, kngp = 40477 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 788 n_rGpv = 19 10 59 mmdim = 38 20 118 !pwBS: g_list size = 38 20 118 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 155491136 131154432 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 131345728 173402944 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3269 0.0686 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1090 0.0686 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5097 5097 6335 !# JJT(=sum(iba)) = 10138 MEAN GRV = 3.99985412 !# pwbs kg_gamma = 0 ! iba( 1) = 5041, nbase( 5041, 1) = 6335 ! iba( 2) = 5097, nbase( 5097, 2) = 5731 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2024, mp_kgpm = 2024, kgpm = 40477 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5041 <> !|| ik = 2 iba( 2) = 5097 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002037909015 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2037909015D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40477 newldg = 13453 Ewald sum = 0.204753649239D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 14 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.86400 1 1 2 8 m_XC_cal_potential 0.08900 4 2 3 15 m_ES_Vnonlocal_W 0.04200 8 3 4 11 betar_dot_Psi 0.03600 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03100 42 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 4 m_PP_local_part 0.01400 1 8 9 16 evolve_WFs_in_subspace 0.01300 2 9 10 12 energy_eigen_values 0.01200 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00400 4 12 13 23 m_CD_hardpart 0.00100 1 13 14 30 m_CD_wd_chgq 0.00100 1 14 <> ---- iteration(total, unitcell, ionic, elelctronic) = 6606 172 1 1 ---- TOTAL ENERGY FOR 6606 -TH ITER= -49.329447218319 edel = 0.292758D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.304138730869 HA= 217.731382120886 XC= -21.963099260241 LO= -518.553985526838 NL= 17.398467478078 EW= 204.753649238926 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 863, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 6606) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05700 22.01 6 1 2 17 decide_correction_vector 0.05400 20.85 6 2 3 15 m_ES_Vnonlocal_W 0.04200 16.22 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04000 15.44 54 4 5 20 prepare_Hloc_phi 0.04000 15.44 6 5 6 11 betar_dot_Psi 0.03100 11.97 10 6 7 8 m_XC_cal_potential 0.02300 8.88 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.02 2 8 9 22 m_CD_softpart 0.00800 3.09 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.32 6 10 Total cputime of ( 6606 )-th iteration 0.25900 / 1434.502 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6607 172 1 2 ---- TOTAL ENERGY FOR 6607 -TH ITER= -76.159347498296 edel = -0.268299D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.640686017303 HA= 299.511699892326 XC= -24.263632847967 LO= -609.537784330890 NL= 20.736034532005 EW= 204.753649238926 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 83, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6608 172 1 3 ---- TOTAL ENERGY FOR 6608 -TH ITER= -77.788675300232 edel = -0.162933D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.639126878442 HA= 296.699953250809 XC= -24.367694812869 LO= -606.174427011482 NL= 19.660717155942 EW= 204.753649238926 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6609 172 1 4 ---- TOTAL ENERGY FOR 6609 -TH ITER= -78.201035501504 edel = -0.412360D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.198925620674 HA= 294.147256800956 XC= -24.268330410626 LO= -602.945739035459 NL= 18.913202284026 EW= 204.753649238926 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6610 172 1 5 ---- TOTAL ENERGY FOR 6610 -TH ITER= -78.438570526777 edel = -0.237535D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.314321678545 HA= 290.506275758024 XC= -23.954458994762 LO= -597.684873608710 NL= 17.626515401199 EW= 204.753649238926 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6611 172 1 6 ---- TOTAL ENERGY FOR 6611 -TH ITER= -78.467355648890 edel = -0.287851D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.326736159570 HA= 289.886429162074 XC= -23.956953120744 LO= -597.076769819634 NL= 17.599552730918 EW= 204.753649238926 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6612 172 1 7 ---- TOTAL ENERGY FOR 6612 -TH ITER= -78.525571064311 edel = -0.582154D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.305350593165 HA= 287.696886071731 XC= -23.950240821835 LO= -594.825538040857 NL= 17.494321894558 EW= 204.753649238926 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6613 172 1 8 ---- TOTAL ENERGY FOR 6613 -TH ITER= -78.539459219342 edel = -0.138882D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.267459459390 HA= 287.059407274574 XC= -23.936086682487 LO= -594.139455888744 NL= 17.455567379000 EW= 204.753649238926 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 19, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6614 172 1 9 ---- TOTAL ENERGY FOR 6614 -TH ITER= -78.574993277919 edel = -0.355341D-01 : SOLVER = SUBMAT + RMM3 KI= 30.178588204682 HA= 284.836379047221 XC= -23.901295394527 LO= -591.867008717967 NL= 17.424694343745 EW= 204.753649238926 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1170, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 6614) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 24.55 8 1 2 11 betar_dot_Psi 0.03000 17.96 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 17.37 36 3 4 8 m_XC_cal_potential 0.02400 14.37 2 4 5 16 evolve_WFs_in_subspace 0.02000 11.98 2 5 6 22 m_CD_softpart 0.00700 4.19 1 6 7 12 energy_eigen_values 0.00500 2.99 2 7 8 10 modified_gram_schmidt 0.00200 1.20 2 8 9 25 m_CD_mix_pulay 0.00100 0.60 1 9 Total cputime of ( 6614 )-th iteration 0.16700 / 1436.493 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6615 172 1 10 ---- TOTAL ENERGY FOR 6615 -TH ITER= -78.588766987172 edel = -0.137737D-01 : SOLVER = SUBMAT + RMM3 KI= 30.126145836217 HA= 283.403201687317 XC= -23.882176175868 LO= -590.388604239464 NL= 17.399016665699 EW= 204.753649238926 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 844, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 6615) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.79 8 1 2 11 betar_dot_Psi 0.03000 18.87 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 18.24 36 3 4 8 m_XC_cal_potential 0.02300 14.47 2 4 5 16 evolve_WFs_in_subspace 0.01200 7.55 2 5 6 22 m_CD_softpart 0.00700 4.40 1 6 7 12 energy_eigen_values 0.00500 3.14 2 7 8 10 modified_gram_schmidt 0.00200 1.26 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 6615 )-th iteration 0.15900 / 1436.653 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6616 172 1 11 ---- TOTAL ENERGY FOR 6616 -TH ITER= -78.595017416185 edel = -0.625043D-02 : SOLVER = SUBMAT + RMM3 KI= 30.124322433395 HA= 282.963738102525 XC= -23.881846796358 LO= -589.955363907364 NL= 17.400483512690 EW= 204.753649238926 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3542, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6617 172 1 12 ---- TOTAL ENERGY FOR 6617 -TH ITER= -78.598893750097 edel = -0.387633D-02 : SOLVER = SUBMAT + RMM3 KI= 30.120574078896 HA= 281.686717166349 XC= -23.879912753725 LO= -588.685910578595 NL= 17.405989098051 EW= 204.753649238926 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4079, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6618 172 1 13 ---- TOTAL ENERGY FOR 6618 -TH ITER= -78.603966821132 edel = -0.507307D-02 : SOLVER = SUBMAT + RMM3 KI= 30.083899305448 HA= 280.705979146494 XC= -23.864359553978 LO= -587.677431078741 NL= 17.394296120718 EW= 204.753649238926 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3917, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6619 172 1 14 ---- TOTAL ENERGY FOR 6619 -TH ITER= -78.603977164354 edel = -0.103432D-04 : SOLVER = SUBMAT + RMM3 KI= 30.050880391878 HA= 280.198746685093 XC= -23.850332452624 LO= -587.131970213045 NL= 17.375049185419 EW= 204.753649238926 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2574, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6620 172 1 15 ---- TOTAL ENERGY FOR 6620 -TH ITER= -78.604990990386 edel = -0.101383D-02 : SOLVER = SUBMAT + RMM3 KI= 30.055019062159 HA= 280.625524905418 XC= -23.853560263709 LO= -587.555562144089 NL= 17.369938210908 EW= 204.753649238926 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1849, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6621 172 1 16 ---- TOTAL ENERGY FOR 6621 -TH ITER= -78.604949793623 edel = 0.411968D-04 : SOLVER = SUBMAT + RMM3 KI= 30.053344285289 HA= 280.756001840425 XC= -23.853005141812 LO= -587.686593278352 NL= 17.371653261901 EW= 204.753649238926 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6622 172 1 17 ---- TOTAL ENERGY FOR 6622 -TH ITER= -78.605071893376 edel = -0.122100D-03 : SOLVER = SUBMAT + RMM3 KI= 30.051159130627 HA= 280.710125958262 XC= -23.852471022125 LO= -587.640336361621 NL= 17.372801162555 EW= 204.753649238926 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6623 172 1 18 ---- TOTAL ENERGY FOR 6623 -TH ITER= -78.605166318698 edel = -0.944253D-04 : SOLVER = SUBMAT + RMM3 KI= 30.044971761678 HA= 280.567716686035 XC= -23.850067152782 LO= -587.491422428551 NL= 17.369985575997 EW= 204.753649238926 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 6623) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04400 25.14 8 1 2 11 betar_dot_Psi 0.03900 22.29 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 16.00 36 3 4 8 m_XC_cal_potential 0.02300 13.14 2 4 5 16 evolve_WFs_in_subspace 0.01300 7.43 2 5 6 22 m_CD_softpart 0.00700 4.00 1 6 7 12 energy_eigen_values 0.00500 2.86 2 7 8 10 modified_gram_schmidt 0.00200 1.14 2 8 9 25 m_CD_mix_pulay 0.00200 1.14 1 9 Total cputime of ( 6623 )-th iteration 0.17500 / 1437.947 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6624 172 1 19 ---- TOTAL ENERGY FOR 6624 -TH ITER= -78.605195148566 edel = -0.288299D-04 : SOLVER = SUBMAT + RMM3 KI= 30.044059373053 HA= 280.514194724818 XC= -23.849595430896 LO= -587.438084837846 NL= 17.370581783377 EW= 204.753649238926 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 6624) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.62 8 1 2 11 betar_dot_Psi 0.03300 20.62 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02600 16.25 36 3 4 8 m_XC_cal_potential 0.02400 15.00 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.12 2 5 6 22 m_CD_softpart 0.00700 4.38 1 6 7 12 energy_eigen_values 0.00400 2.50 2 7 8 10 modified_gram_schmidt 0.00200 1.25 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 10 25 m_CD_mix_pulay 0.00100 0.62 1 10 Total cputime of ( 6624 )-th iteration 0.16000 / 1438.107 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6625 172 1 20 ---- TOTAL ENERGY FOR 6625 -TH ITER= -78.605204640129 edel = -0.949156D-05 : SOLVER = SUBMAT + RMM3 KI= 30.041676431314 HA= 280.408535121535 XC= -23.848581281490 LO= -587.329920644998 NL= 17.369436494584 EW= 204.753649238926 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6626 172 1 21 ---- TOTAL ENERGY FOR 6626 -TH ITER= -78.605209376981 edel = -0.473685D-05 : SOLVER = SUBMAT + RMM3 KI= 30.042900307268 HA= 280.424045562516 XC= -23.849096784623 LO= -587.346925731074 NL= 17.370218030005 EW= 204.753649238926 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6627 172 1 22 ---- TOTAL ENERGY FOR 6627 -TH ITER= -78.605210036133 edel = -0.659152D-06 : SOLVER = SUBMAT + RMM3 KI= 30.042842276248 HA= 280.419735802940 XC= -23.849052987344 LO= -587.342533666489 NL= 17.370149299585 EW= 204.753649238926 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6628 172 1 23 ---- TOTAL ENERGY FOR 6628 -TH ITER= -78.605210708615 edel = -0.672482D-06 : SOLVER = SUBMAT + RMM3 KI= 30.043051974810 HA= 280.426904880606 XC= -23.849140452053 LO= -587.349925347698 NL= 17.370248996793 EW= 204.753649238926 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6629 172 1 24 ---- TOTAL ENERGY FOR 6629 -TH ITER= -78.605211251788 edel = -0.543173D-06 : SOLVER = SUBMAT + RMM3 KI= 30.043165291912 HA= 280.437950502265 XC= -23.849183789357 LO= -587.361113070340 NL= 17.370320574806 EW= 204.753649238926 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 6629) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04400 25.29 8 1 2 11 betar_dot_Psi 0.03400 19.54 10 2 3 13 m_ES_WF_in_Rspace(1) 0.03100 17.82 36 3 4 8 m_XC_cal_potential 0.02400 13.79 2 4 5 16 evolve_WFs_in_subspace 0.01300 7.47 2 5 6 22 m_CD_softpart 0.00700 4.02 1 6 7 12 energy_eigen_values 0.00600 3.45 2 7 8 10 modified_gram_schmidt 0.00200 1.15 2 8 9 25 m_CD_mix_pulay 0.00200 1.15 1 9 Total cputime of ( 6629 )-th iteration 0.17400 / 1438.922 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6630 172 1 25 ---- TOTAL ENERGY FOR 6630 -TH ITER= -78.605211354077 edel = -0.102290D-06 : SOLVER = SUBMAT + RMM3 KI= 30.043098550291 HA= 280.439844119627 XC= -23.849154886936 LO= -587.362915252391 NL= 17.370266876405 EW= 204.753649238926 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 6630) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04200 26.25 8 1 2 11 betar_dot_Psi 0.03100 19.37 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02500 15.63 36 3 4 8 m_XC_cal_potential 0.02400 15.00 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.12 2 5 6 22 m_CD_softpart 0.00700 4.38 1 6 7 12 energy_eigen_values 0.00500 3.12 2 7 8 10 modified_gram_schmidt 0.00200 1.25 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 10 25 m_CD_mix_pulay 0.00100 0.62 1 10 Total cputime of ( 6630 )-th iteration 0.16000 / 1439.082 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6631 172 1 26 ---- TOTAL ENERGY FOR 6631 -TH ITER= -78.605211382317 edel = -0.282401D-07 : SOLVER = SUBMAT + RMM3 KI= 30.043001819408 HA= 280.441688623371 XC= -23.849114519631 LO= -587.364622032832 NL= 17.370185488439 EW= 204.753649238926 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6632 172 1 27 ---- TOTAL ENERGY FOR 6632 -TH ITER= -78.605211435058 edel = -0.527408D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042998304353 HA= 280.440185680004 XC= -23.849114652552 LO= -587.363124562885 NL= 17.370194557094 EW= 204.753649238926 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6633 172 1 28 ---- TOTAL ENERGY FOR 6633 -TH ITER= -78.605211462526 edel = -0.274676D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042972626904 HA= 280.437881720474 XC= -23.849104680773 LO= -587.360798350185 NL= 17.370187982128 EW= 204.753649238926 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6634 172 1 29 ---- TOTAL ENERGY FOR 6634 -TH ITER= -78.605211477866 edel = -0.153398D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042975349595 HA= 280.438281421444 XC= -23.849105441223 LO= -587.361203620889 NL= 17.370191574281 EW= 204.753649238926 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6635 172 1 30 ---- TOTAL ENERGY FOR 6635 -TH ITER= -78.605211474583 edel = 0.328235D-08 : SOLVER = SUBMAT + RMM3 KI= 30.042977802252 HA= 280.438137471409 XC= -23.849106375717 LO= -587.361066769431 NL= 17.370197157977 EW= 204.753649238926 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6636 172 1 31 ---- TOTAL ENERGY FOR 6636 -TH ITER= -78.605211475882 edel = -0.129825D-08 : SOLVER = SUBMAT + RMM3 KI= 30.042971304501 HA= 280.437492306330 XC= -23.849103897284 LO= -587.360416014237 NL= 17.370195585882 EW= 204.753649238926 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1298D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.101429719181D-02 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 6636 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.294529 5.406187 12.031595 -0.000050 0.000000 0.001013 0.001014 !forc 2 11 9.861840 1.802062 33.600405 0.000050 0.000000 -0.001013 0.001014 !forc 3 2 8.412884 5.406187 10.622334 -0.000067 0.000000 0.000888 0.000890 !forc 4 12 5.743486 1.802062 35.009666 0.000067 0.000000 -0.000888 0.000890 !forc 5 4 10.468886 1.802062 9.123510 0.000035 0.000000 0.000713 0.000714 !forc 6 14 3.687484 5.406187 36.508490 -0.000035 0.000000 -0.000713 0.000714 !forc 7 13 10.348324 5.406187 36.333366 -0.000039 0.000000 -0.000709 0.000710 !forc 8 3 3.808046 1.802062 9.298634 0.000039 0.000000 0.000709 0.000710 !forc 9 5 0.062249 1.802062 6.848608 0.000027 0.000000 0.000590 0.000590 !forc 10 15 -0.142220 5.406187 38.807416 -0.000027 0.000000 -0.000590 0.000590 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 40477 newldg = 13453 Ewald sum = 0.204550877637D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 6636) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 19.32 8 1 2 11 betar_dot_Psi 0.03700 17.87 12 2 3 8 m_XC_cal_potential 0.03600 17.39 3 3 4 13 m_ES_WF_in_Rspace(1) 0.03000 14.49 42 4 5 26 m_Force_term_drv_of_flmt 0.01700 8.21 1 5 6 16 evolve_WFs_in_subspace 0.01300 6.28 2 6 7 12 energy_eigen_values 0.01000 4.83 4 7 8 22 m_CD_softpart 0.00700 3.38 1 8 9 10 modified_gram_schmidt 0.00500 2.42 4 9 10 25 m_CD_mix_pulay 0.00100 0.48 1 10 Total cputime of ( 6636 )-th iteration 0.20700 / 1440.090 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6637 172 2 1 ---- TOTAL ENERGY FOR 6637 -TH ITER= -78.605236597798 edel = -0.251219D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.039526562549 HA= 280.237495442346 XC= -23.847686577715 LO= -586.954505213899 NL= 17.369055552348 EW= 204.550877636574 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 6637) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.39 6 1 2 17 decide_correction_vector 0.05500 21.24 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04100 15.83 54 3 4 15 m_ES_Vnonlocal_W 0.04100 15.83 8 4 5 20 prepare_Hloc_phi 0.03900 15.06 6 5 6 11 betar_dot_Psi 0.03300 12.74 10 6 7 8 m_XC_cal_potential 0.02300 8.88 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.02 2 8 9 22 m_CD_softpart 0.00800 3.09 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.32 6 10 Total cputime of ( 6637 )-th iteration 0.25900 / 1440.350 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6638 172 2 2 ---- TOTAL ENERGY FOR 6638 -TH ITER= -78.605236672429 edel = -0.746311D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.039419133645 HA= 280.228528991203 XC= -23.847651226253 LO= -586.945599765954 NL= 17.369188558355 EW= 204.550877636574 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6639 172 2 3 ---- TOTAL ENERGY FOR 6639 -TH ITER= -78.605236762695 edel = -0.902656D-07 : SOLVER = SUBMAT + RMM3 KI= 30.039477676024 HA= 280.230647777210 XC= -23.847675815920 LO= -586.947798619079 NL= 17.369234582496 EW= 204.550877636574 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 6639) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.16 8 1 2 11 betar_dot_Psi 0.03000 18.87 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 17.61 36 3 4 8 m_XC_cal_potential 0.02400 15.09 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.18 2 5 6 22 m_CD_softpart 0.00700 4.40 1 6 7 12 energy_eigen_values 0.00600 3.77 2 7 8 10 modified_gram_schmidt 0.00200 1.26 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 6639 )-th iteration 0.15900 / 1440.768 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6640 172 2 4 ---- TOTAL ENERGY FOR 6640 -TH ITER= -78.605236827504 edel = -0.648094D-07 : SOLVER = SUBMAT + RMM3 KI= 30.039527402621 HA= 280.233179724837 XC= -23.847693403022 LO= -586.950386423452 NL= 17.369258234937 EW= 204.550877636574 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6641 172 2 5 ---- TOTAL ENERGY FOR 6641 -TH ITER= -78.605236872158 edel = -0.446534D-07 : SOLVER = SUBMAT + RMM3 KI= 30.039608787812 HA= 280.237971081485 XC= -23.847723663325 LO= -586.955287750078 NL= 17.369317035374 EW= 204.550877636574 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6642 172 2 6 ---- TOTAL ENERGY FOR 6642 -TH ITER= -78.605236874209 edel = -0.205118D-08 : SOLVER = SUBMAT + RMM3 KI= 30.039605845234 HA= 280.237880404393 XC= -23.847721540065 LO= -586.955196345224 NL= 17.369317124879 EW= 204.550877636574 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6643 172 2 7 ---- TOTAL ENERGY FOR 6643 -TH ITER= -78.605236874460 edel = -0.251532D-09 : SOLVER = SUBMAT + RMM3 KI= 30.039607853896 HA= 280.237962303088 XC= -23.847721901667 LO= -586.955286022716 NL= 17.369323256364 EW= 204.550877636574 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.2515D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.955870467525D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 6643 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.294355 5.406187 12.035141 -0.000063 0.000000 0.000954 0.000956 !forc 2 11 9.862015 1.802062 33.596860 0.000063 0.000000 -0.000954 0.000956 !forc 3 2 8.412651 5.406187 10.625441 -0.000032 0.000000 0.000839 0.000840 !forc 4 12 5.743719 1.802062 35.006559 0.000032 0.000000 -0.000839 0.000840 !forc 5 3 3.808183 1.802062 9.301117 0.000057 0.000000 0.000715 0.000718 !forc 6 13 10.348186 5.406187 36.330883 -0.000057 0.000000 -0.000715 0.000718 !forc 7 4 10.469010 1.802062 9.126004 -0.000008 0.000000 0.000697 0.000697 !forc 8 14 3.687360 5.406187 36.505996 0.000008 0.000000 -0.000697 0.000697 !forc 9 5 0.062342 1.802062 6.850673 0.000026 0.000000 0.000538 0.000538 !forc 10 15 -0.142313 5.406187 38.805351 -0.000026 0.000000 -0.000538 0.000538 STRESS TENSOR KI 0.0042484794 -0.0000000000 0.0000093377 -0.0000000000 0.0042581498 -0.0000000000 0.0000093377 -0.0000000000 0.0043166550 STRESS TENSOR G1 -0.0004215241 0.0000000000 -0.0000045067 0.0000000000 -0.0004198293 0.0000000000 -0.0000045067 0.0000000000 -0.0004316345 STRESS TENSOR G2 0.0002987053 -0.0000000000 0.0000029887 -0.0000000000 0.0002986116 -0.0000000000 0.0000029887 -0.0000000000 0.0003048074 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014365885 0.0000000000 -0.0000000000 0.0000000000 -0.0014365885 0.0000000000 -0.0000000000 0.0000000000 -0.0014365885 STRESS TENSOR XC -0.0015594073 0.0000000000 -0.0000015180 0.0000000000 -0.0015578062 0.0000000000 -0.0000015180 0.0000000000 -0.0015634156 STRESS TENSOR LO -0.1208513417 0.0000000000 0.0011013341 0.0000000000 -0.1227679676 0.0000000000 0.0011013341 0.0000000000 0.1164288202 STRESS TENSOR HA 0.0583024253 -0.0000000000 -0.0003686343 -0.0000000000 0.0591037494 -0.0000000000 -0.0003686343 -0.0000000000 -0.0575921876 STRESS TENSOR NL 0.0051997992 -0.0000000000 -0.0000523687 -0.0000000000 0.0052027978 -0.0000000000 -0.0000523687 -0.0000000000 0.0051693608 STRESS TENSOR EW 0.0546615621 -0.0000000000 -0.0006880019 -0.0000000000 0.0557586532 -0.0000000000 -0.0006880019 -0.0000000000 -0.0667609564 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000015170 0.0000000000 0.0000001489 0.0000000000 -0.0000024236 0.0000000000 0.0000001489 0.0000000000 -0.0000017236 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000015170 0.0000000000 0.0000001489 0.0000000000 -0.0000024236 0.0000000000 0.0000001489 0.0000000000 -0.0000017236 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.29435491 5.40618737 12.03514056 0.3031290 0.7500000 0.2637642 !ion 2 8.41265123 5.40618737 10.62544136 0.5922370 0.7500000 0.2330398 !ion 3 3.80818347 1.80206246 9.30111667 0.2686425 0.2500000 0.2038629 !ion 4 10.46900973 1.80206246 9.12600448 0.7364973 0.2500000 0.2002736 !ion 5 0.06234238 1.80206246 6.85067282 0.0052220 0.2500000 0.1500524 !ion 6 6.98645608 1.80206246 6.17638591 0.4915094 0.2500000 0.1355395 !ion 7 0.00104860 5.40618737 4.20504886 0.0005910 0.7500000 0.0921031 !ion 8 7.13059979 5.40618737 3.60397571 0.5013180 0.7500000 0.0792014 !ion 9 3.36991382 5.40618737 1.29011264 0.2368715 0.7500000 0.0283819 !ion 10 10.87714439 5.40618737 1.27798100 0.7642003 0.7500000 0.0283936 !ion 11 9.86201487 1.80206246 33.59685958 0.6968710 0.2500000 0.7362358 !ion 12 5.74371855 1.80206246 35.00655878 0.4077630 0.2500000 0.7669602 !ion 13 10.34818631 5.40618737 36.33088346 0.7313575 0.7500000 0.7961371 !ion 14 3.68736005 5.40618737 36.50599566 0.2635027 0.7500000 0.7997264 !ion 15 -0.14231260 5.40618737 38.80535141 -0.0052220 0.7500000 0.8499476 !ion 16 7.16991370 5.40618737 39.45561422 0.5084906 0.7500000 0.8644605 !ion 17 -0.08101882 1.80206246 41.45097538 -0.0005910 0.2500000 0.9078969 !ion 18 7.02576999 1.80206246 42.02802442 0.4986820 0.2500000 0.9207986 !ion 19 10.78645595 1.80206246 44.34188750 0.7631285 0.2500000 0.9716181 !ion 20 3.27922539 1.80206246 44.35401914 0.2357997 0.2500000 0.9716064 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05509606 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.007218 0.018054 0.025092 0.072257 0.083623 0.100095 ik = 2 0.031053 0.043963 0.050566 0.099758 0.101046 0.131075 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.08300 3 1 2 15 m_ES_Vnonlocal_W 0.04000 8 2 3 11 betar_dot_Psi 0.03100 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02700 36 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01300 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00600 2 8 9 10 modified_gram_schmidt 0.00200 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 23 m_CD_hardpart 0.00100 1 11 12 28 m_Force_term_Elocal_and_Epc 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303129 0.750000 0.263764 4.2944 5.4062 12.0351 1 1 1 !** 2 0.592237 0.750000 0.233040 8.4127 5.4062 10.6254 1 1 1 !** 3 0.268643 0.250000 0.203863 3.8082 1.8021 9.3011 1 1 1 !** 4 0.736497 0.250000 0.200274 10.4690 1.8021 9.1260 1 1 1 !** 5 0.005222 0.250000 0.150052 0.0623 1.8021 6.8507 1 1 1 !** 6 0.491509 0.250000 0.135539 6.9865 1.8021 6.1764 1 1 1 !** 7 0.000591 0.750000 0.092103 0.0010 5.4062 4.2050 1 1 1 !** 8 0.501318 0.750000 0.079201 7.1306 5.4062 3.6040 1 1 1 !** 9 0.236872 0.750000 0.028382 3.3699 5.4062 1.2901 1 1 1 !** 10 0.764200 0.750000 0.028394 10.8771 5.4062 1.2780 1 1 1 !** 11 0.696871 0.250000 0.736236 9.8620 1.8021 33.5969 1 1 1 !** 12 0.407763 0.250000 0.766960 5.7437 1.8021 35.0066 1 1 1 !** 13 0.731357 0.750000 0.796137 10.3482 5.4062 36.3309 1 1 1 !** 14 0.263503 0.750000 0.799726 3.6874 5.4062 36.5060 1 1 1 !** 15 -0.005222 0.750000 0.849948 -0.1423 5.4062 38.8054 1 1 1 !** 16 0.508491 0.750000 0.864461 7.1699 5.4062 39.4556 1 1 1 !** 17 -0.000591 0.250000 0.907897 -0.0810 1.8021 41.4510 1 1 1 !** 18 0.498682 0.250000 0.920799 7.0258 1.8021 42.0280 1 1 1 !** 19 0.763128 0.250000 0.971618 10.7865 1.8021 44.3419 1 1 1 !** 20 0.235800 0.250000 0.971606 3.2792 1.8021 44.3540 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2363399936 -0.0000000000 -0.0240240983 b_vector -0.0000000000 7.2082498210 -0.0000000000 c_vector -0.0799702188 0.0000000000 45.6560242357 -- stress tensor obtained from iteration_unit_cell 172 -- 0.0000015170 0.0000000000 0.0000001489 0.0000000000 -0.0000024236 0.0000000000 0.0000001489 0.0000000000 -0.0000017236 -- current cps and pos -- 4.2943549095 5.4061873657 12.0351405599 0.3031290479 0.7500000000 0.2637641618 8.4126512265 5.4061873657 10.6254413570 0.5922370126 0.7500000000 0.2330397685 3.8081834681 1.8020624552 9.3011166740 0.2686425326 0.2500000000 0.2038629233 10.4690097267 1.8020624552 9.1260044776 0.7364972780 0.2500000000 0.2002736400 0.0623423823 1.8020624552 6.8506728208 0.0052219959 0.2500000000 0.1500524496 6.9864560755 1.8020624552 6.1763859124 0.4915094189 0.2500000000 0.1355394844 0.0010485997 5.4061873657 4.2050488585 0.0005910303 0.7500000000 0.0921031371 7.1305997855 5.4061873657 3.6039757145 0.5013180030 0.7500000000 0.0792013647 3.3699138233 5.4061873657 1.2901126354 0.2368715224 0.7500000000 0.0283818682 10.8771443893 5.4061873657 1.2779810009 0.7642002817 0.7500000000 0.0283936292 9.8620148653 1.8020624552 33.5968595774 0.6968709521 0.2500000000 0.7362358382 5.7437185483 1.8020624552 35.0065587804 0.4077629874 0.2500000000 0.7669602315 10.3481863068 5.4061873657 36.3308834634 0.7313574674 0.7500000000 0.7961370767 3.6873600481 5.4061873657 36.5059956597 0.2635027220 0.7500000000 0.7997263600 -0.1423126011 5.4061873657 38.8053514149 -0.0052219959 0.7500000000 0.8499475504 7.1699136993 5.4061873657 39.4556142250 0.5084905811 0.7500000000 0.8644605156 -0.0810188185 1.8020624552 41.4509753772 -0.0005910303 0.2500000000 0.9078968629 7.0257699894 1.8020624552 42.0280244228 0.4986819970 0.2500000000 0.9207986353 10.7864559515 1.8020624552 44.3418875019 0.7631284776 0.2500000000 0.9716181318 3.2792253855 1.8020624552 44.3540191364 0.2357997183 0.2500000000 0.9716063708 -- max. stress : 0.0000024236 -- -- force acting on the unit cell -- a_vector 0.0000215927 0.0000000000 0.0000021616 b_vector -0.0000000000 -0.0000174698 0.0000000000 c_vector 0.0000066781 -0.0000000000 -0.0000787057 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0003787641 -0.0000000000 0.0000591384 b_vector -0.0000000000 -0.0013111541 -0.0000000000 c_vector 0.0001810212 -0.0000000000 -0.0080331909 max: 0.0080331909 -- new lattice -- a_vector 14.2367187577 -0.0000000000 -0.0239649600 b_vector -0.0000000000 7.2069386669 -0.0000000000 c_vector -0.0797891976 0.0000000000 45.6479910448 -- new cps and pos -- 4.2945174708 5.4052040001 12.0330396186 0.3031290479 0.7500000000 0.2637641618 8.4129177298 5.4052040001 10.6236043280 0.5922370126 0.7500000000 0.2330397685 3.8083221237 1.8017346667 9.2994948913 0.2686425326 0.2500000000 0.2038629233 10.4693249392 1.8017346667 9.1244391965 0.7364972780 0.2500000000 0.2002736400 0.0623715229 1.8017346667 6.8494677297 0.0052219959 0.2500000000 0.1500524496 6.9866667772 1.8017346667 6.1753261649 0.4915094189 0.2500000000 0.1355394844 0.0010654962 5.4052040001 4.2043090113 0.0005910303 0.7500000000 0.0921031371 7.1308040039 5.4052040001 3.6033691220 0.5013180030 0.7500000000 0.0792013647 3.3700086794 5.4052040001 1.2898986466 0.2368715224 0.7500000000 0.0283818682 10.8774389808 5.4052040001 1.2777981030 0.7642002817 0.7500000000 0.0283936292 9.8624120894 1.8017346667 33.5909864662 0.6968709521 0.2500000000 0.7362358382 5.7440118304 1.8017346667 35.0004217568 0.4077629874 0.2500000000 0.7669602315 10.3486074364 5.4052040001 36.3245311935 0.7313574674 0.7500000000 0.7961370767 3.6876046209 5.4052040001 36.4995868883 0.2635027220 0.7500000000 0.7997263600 -0.1421607205 5.4052040001 38.7985233151 -0.0052219959 0.7500000000 0.8499475504 7.1702627830 5.4052040001 39.4486999199 0.5084905811 0.7500000000 0.8644605156 -0.0808546938 1.8017346667 41.4436820334 -0.0005910303 0.2500000000 0.9078968629 7.0261255563 1.8017346667 42.0206569628 0.4986819970 0.2500000000 0.9207986353 10.7869208807 1.8017346667 44.3341274382 0.7631284776 0.2500000000 0.9716181318 3.2794905793 1.8017346667 44.3462279818 0.2357997183 0.2500000000 0.9716063708 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4413 0.0000 0.0002 14.2367 -0.0000 -0.0798 0.0000 0.8718 0.0000 -0.0000 7.2069 0.0000 0.0008 -0.0000 0.1376 -0.0240 -0.0000 45.6480 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.23674 a2= 7.20694 a3= 45.64806 a.u. a = 90.00000 b = 90.19660 g = 90.00000 deg. axis angle 19.19757 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4413 0.0000 0.0002 14.2367 -0.0000 -0.0798 0.0000 0.8718 0.0000 -0.0000 7.2069 0.0000 0.0008 -0.0000 0.1376 -0.0240 -0.0000 45.6480 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.294517471 5.405204000 12.033039619 0.000000000 2 8.412917730 5.405204000 10.623604328 0.000000000 3 3.808322124 1.801734667 9.299494891 0.000000000 4 10.469324939 1.801734667 9.124439196 0.000000000 5 0.062371523 1.801734667 6.849467730 0.000000000 6 6.986666777 1.801734667 6.175326165 0.000000000 7 0.001065496 5.405204000 4.204309011 0.000000000 8 7.130804004 5.405204000 3.603369122 0.000000000 9 3.370008679 5.405204000 1.289898647 0.000000000 10 10.877438981 5.405204000 1.277798103 0.000000000 11 9.862412089 1.801734667 33.590986466 0.000000000 12 5.744011830 1.801734667 35.000421757 0.000000000 13 10.348607436 5.405204000 36.324531193 0.000000000 14 3.687604621 5.405204000 36.499586888 0.000000000 15 -0.142160720 5.405204000 38.798523315 0.000000000 16 7.170262783 5.405204000 39.448699920 0.000000000 17 -0.080854694 1.801734667 41.443682033 0.000000000 18 7.026125556 1.801734667 42.020656963 0.000000000 19 10.786920881 1.801734667 44.334127438 0.000000000 20 3.279490579 1.801734667 44.346227982 0.000000000 === Symmetrized internal coordinates === 1 0.303129048 0.750000000 0.263764162 2 0.592237013 0.750000000 0.233039768 3 0.268642533 0.250000000 0.203862923 4 0.736497278 0.250000000 0.200273640 5 0.005221996 0.250000000 0.150052450 6 0.491509419 0.250000000 0.135539484 7 0.000591030 0.750000000 0.092103137 8 0.501318003 0.750000000 0.079201365 9 0.236871522 0.750000000 0.028381868 10 0.764200282 0.750000000 0.028393629 11 0.696870952 0.250000000 0.736235838 12 0.407762987 0.250000000 0.766960232 13 0.731357467 0.750000000 0.796137077 14 0.263502722 0.750000000 0.799726360 15 -0.005221996 0.750000000 0.849947550 16 0.508490581 0.750000000 0.864460516 17 -0.000591030 0.250000000 0.907896863 18 0.498681997 0.250000000 0.920798635 19 0.763128478 0.250000000 0.971618132 20 0.235799718 0.250000000 0.971606371 === Lattice parameters === a ,b ,c = 14.23673893 7.20693867 45.64806078 Bohr alpha,beta,gamma = 90.00000000 90.19659561 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 3.6035 0.0000 1.0000 0.0000 0.5000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 3.6035 -0.0000 -1.0000 -0.0000 0.5000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 59 KNXP,KNYP,KNZP = 19 10 59 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 59 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5077 40473 40473 !pwBS kgp_reduced = 40473 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40473 !kgp = 40473 !kgp_reduced = 40473 !|| ista_kngp, iend_kngp = 1, 2024, mp_kngp = 2024, kngp = 40473 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 788 n_rGpv = 19 10 59 mmdim = 38 20 118 !pwBS: g_list size = 38 20 118 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 104067584 145770496 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 171025856 174294016 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3269 0.0686 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1090 0.0686 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5095 5095 6339 !# JJT(=sum(iba)) = 10135 MEAN GRV = 3.99964359 !# pwbs kg_gamma = 0 ! iba( 1) = 5040, nbase( 5040, 1) = 6339 ! iba( 2) = 5095, nbase( 5095, 2) = 5731 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2024, mp_kgpm = 2024, kgpm = 40473 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5040 <> !|| ik = 2 iba( 2) = 5095 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002038584205 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2038584205D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40473 newldg = 13449 Ewald sum = 0.204536573050D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.86600 1 1 2 8 m_XC_cal_potential 0.09500 4 2 3 15 m_ES_Vnonlocal_W 0.04000 8 3 4 11 betar_dot_Psi 0.03500 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03200 42 5 6 2 m_PP_vanderbilt_type 0.01900 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 16 evolve_WFs_in_subspace 0.01300 2 8 9 4 m_PP_local_part 0.01300 1 9 10 12 energy_eigen_values 0.01100 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00500 4 12 13 25 m_CD_mix_pulay 0.00100 1 13 14 23 m_CD_hardpart 0.00100 1 14 15 28 m_Force_term_Elocal_and_Epc 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 6644 173 1 1 ---- TOTAL ENERGY FOR 6644 -TH ITER= -49.234604229036 edel = 0.293706D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.392802896434 HA= 215.294474622209 XC= -22.023664522212 LO= -516.270391500348 NL= 17.835601225310 EW= 204.536573049572 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 789, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 6644) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06100 23.64 6 1 2 17 decide_correction_vector 0.05500 21.32 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04000 15.50 54 3 4 20 prepare_Hloc_phi 0.04000 15.50 6 4 5 15 m_ES_Vnonlocal_W 0.03500 13.57 8 5 6 11 betar_dot_Psi 0.02300 8.91 10 6 7 8 m_XC_cal_potential 0.02300 8.91 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.81 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.26 6 9 10 22 m_CD_softpart 0.00800 3.10 1 10 Total cputime of ( 6644 )-th iteration 0.25800 / 1442.749 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6645 173 1 2 ---- TOTAL ENERGY FOR 6645 -TH ITER= -76.018885820161 edel = -0.267843D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.688789448075 HA= 302.552235038354 XC= -24.292614236434 LO= -612.180874750813 NL= 20.677005631084 EW= 204.536573049572 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 51, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6646 173 1 3 ---- TOTAL ENERGY FOR 6646 -TH ITER= -77.718424627393 edel = -0.169954D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.694639544267 HA= 298.068258813917 XC= -24.384207258013 LO= -607.292495620249 NL= 19.658806843113 EW= 204.536573049572 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6647 173 1 4 ---- TOTAL ENERGY FOR 6647 -TH ITER= -78.196709369363 edel = -0.478285D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.219940800770 HA= 294.030876573520 XC= -24.274543037922 LO= -602.618981636266 NL= 18.909424880963 EW= 204.536573049572 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6648 173 1 5 ---- TOTAL ENERGY FOR 6648 -TH ITER= -78.445315996816 edel = -0.248607D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.341808046555 HA= 290.061031185937 XC= -23.964305152115 LO= -597.072008534819 NL= 17.651585408053 EW= 204.536573049572 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6649 173 1 6 ---- TOTAL ENERGY FOR 6649 -TH ITER= -78.471541621515 edel = -0.262256D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.319985983339 HA= 289.506397270873 XC= -23.954685832065 LO= -596.468521357448 NL= 17.588709264213 EW= 204.536573049572 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6650 173 1 7 ---- TOTAL ENERGY FOR 6650 -TH ITER= -78.521052734659 edel = -0.495111D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.308474354404 HA= 287.667872011784 XC= -23.951434850191 LO= -594.581803556959 NL= 17.499266256731 EW= 204.536573049572 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6651 173 1 8 ---- TOTAL ENERGY FOR 6651 -TH ITER= -78.537910985966 edel = -0.168583D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.257821394587 HA= 286.904988228499 XC= -23.932733031611 LO= -593.751921124059 NL= 17.447360497046 EW= 204.536573049572 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 431, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6652 173 1 9 ---- TOTAL ENERGY FOR 6652 -TH ITER= -78.581266409057 edel = -0.433554D-01 : SOLVER = SUBMAT + RMM3 KI= 30.168520182065 HA= 284.094114218205 XC= -23.897744430893 LO= -590.898622641514 NL= 17.415893213509 EW= 204.536573049572 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1181, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 6652) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03600 22.64 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02600 16.35 36 2 3 8 m_XC_cal_potential 0.02400 15.09 2 3 4 11 betar_dot_Psi 0.02300 14.47 10 4 5 16 evolve_WFs_in_subspace 0.01400 8.81 2 5 6 10 modified_gram_schmidt 0.01200 7.55 2 6 7 22 m_CD_softpart 0.00700 4.40 1 7 8 12 energy_eigen_values 0.00400 2.52 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 6652 )-th iteration 0.15900 / 1444.716 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6653 173 1 10 ---- TOTAL ENERGY FOR 6653 -TH ITER= -78.592605135746 edel = -0.113387D-01 : SOLVER = SUBMAT + RMM3 KI= 30.127134212235 HA= 282.802262599615 XC= -23.882708394854 LO= -589.576403717780 NL= 17.400537115467 EW= 204.536573049572 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 278, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6654 173 1 11 ---- TOTAL ENERGY FOR 6654 -TH ITER= -78.592364852213 edel = 0.240284D-03 : SOLVER = SUBMAT + RMM3 KI= 30.137333421478 HA= 283.109332462717 XC= -23.886823496814 LO= -589.898861015745 NL= 17.410080726579 EW= 204.536573049572 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2899, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6655 173 1 12 ---- TOTAL ENERGY FOR 6655 -TH ITER= -78.594848328561 edel = -0.248348D-02 : SOLVER = SUBMAT + RMM3 KI= 30.129931698427 HA= 282.498734926771 XC= -23.883595115423 LO= -589.288527996837 NL= 17.412035108930 EW= 204.536573049572 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3772, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6656 173 1 13 ---- TOTAL ENERGY FOR 6656 -TH ITER= -78.603291899906 edel = -0.844357D-02 : SOLVER = SUBMAT + RMM3 KI= 30.090257695073 HA= 281.030758845878 XC= -23.867274049299 LO= -587.788131665291 NL= 17.394524224161 EW= 204.536573049572 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4435, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6657 173 1 14 ---- TOTAL ENERGY FOR 6657 -TH ITER= -78.603166225284 edel = 0.125675D-03 : SOLVER = SUBMAT + RMM3 KI= 30.048887518864 HA= 279.563093924325 XC= -23.849789852579 LO= -586.273967910360 NL= 17.372037044894 EW= 204.536573049572 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2846, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6658 173 1 15 ---- TOTAL ENERGY FOR 6658 -TH ITER= -78.605016486758 edel = -0.185026D-02 : SOLVER = SUBMAT + RMM3 KI= 30.049140191627 HA= 280.161872599002 XC= -23.851324759024 LO= -586.868639392593 NL= 17.367361824658 EW= 204.536573049572 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1613, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6659 173 1 16 ---- TOTAL ENERGY FOR 6659 -TH ITER= -78.605054727961 edel = -0.382412D-04 : SOLVER = SUBMAT + RMM3 KI= 30.048755507783 HA= 280.412624797810 XC= -23.851358091635 LO= -587.121452412625 NL= 17.369802421135 EW= 204.536573049572 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 40, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6660 173 1 17 ---- TOTAL ENERGY FOR 6660 -TH ITER= -78.605133484608 edel = -0.787566D-04 : SOLVER = SUBMAT + RMM3 KI= 30.049405651668 HA= 280.402860312726 XC= -23.851841192812 LO= -587.114126928591 NL= 17.371995622830 EW= 204.536573049572 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6661 173 1 18 ---- TOTAL ENERGY FOR 6661 -TH ITER= -78.605184359023 edel = -0.508744D-04 : SOLVER = SUBMAT + RMM3 KI= 30.044781671839 HA= 280.298463507884 XC= -23.850004549596 LO= -587.005631104404 NL= 17.370633065683 EW= 204.536573049572 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6662 173 1 19 ---- TOTAL ENERGY FOR 6662 -TH ITER= -78.605185078236 edel = -0.719213D-06 : SOLVER = SUBMAT + RMM3 KI= 30.045406985418 HA= 280.330871500339 XC= -23.850215348216 LO= -587.039009099843 NL= 17.371187834495 EW= 204.536573049572 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6663 173 1 20 ---- TOTAL ENERGY FOR 6663 -TH ITER= -78.605201181580 edel = -0.161033D-04 : SOLVER = SUBMAT + RMM3 KI= 30.044085493050 HA= 280.265646881267 XC= -23.849595688386 LO= -586.972421284326 NL= 17.370510367244 EW= 204.536573049572 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 6663) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03500 21.08 8 1 2 11 betar_dot_Psi 0.02700 16.27 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02600 15.66 36 3 4 8 m_XC_cal_potential 0.02500 15.06 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.43 2 5 6 10 modified_gram_schmidt 0.01200 7.23 2 6 7 22 m_CD_softpart 0.00800 4.82 1 7 8 12 energy_eigen_values 0.00400 2.41 2 8 9 23 m_CD_hardpart 0.00100 0.60 1 9 10 25 m_CD_mix_pulay 0.00100 0.60 1 10 Total cputime of ( 6663 )-th iteration 0.16600 / 1446.481 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6664 173 1 21 ---- TOTAL ENERGY FOR 6664 -TH ITER= -78.605204978893 edel = -0.379731D-05 : SOLVER = SUBMAT + RMM3 KI= 30.043739273647 HA= 280.234853356601 XC= -23.849471153239 LO= -586.941297197592 NL= 17.370397692118 EW= 204.536573049572 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 6664) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 20.62 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02700 16.88 36 2 3 8 m_XC_cal_potential 0.02400 15.00 2 3 4 11 betar_dot_Psi 0.02400 15.00 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.38 2 5 6 10 modified_gram_schmidt 0.01200 7.50 2 6 7 22 m_CD_softpart 0.00800 5.00 1 7 8 12 energy_eigen_values 0.00500 3.12 2 8 9 25 m_CD_mix_pulay 0.00100 0.62 1 9 Total cputime of ( 6664 )-th iteration 0.16000 / 1446.641 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6665 173 1 22 ---- TOTAL ENERGY FOR 6665 -TH ITER= -78.605205354407 edel = -0.375514D-06 : SOLVER = SUBMAT + RMM3 KI= 30.043361553946 HA= 280.212178745183 XC= -23.849289704838 LO= -586.918277423827 NL= 17.370248425558 EW= 204.536573049572 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6666 173 1 23 ---- TOTAL ENERGY FOR 6666 -TH ITER= -78.605205612277 edel = -0.257870D-06 : SOLVER = SUBMAT + RMM3 KI= 30.043346892170 HA= 280.208275075782 XC= -23.849290698108 LO= -586.914414665140 NL= 17.370304733447 EW= 204.536573049572 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6667 173 1 24 ---- TOTAL ENERGY FOR 6667 -TH ITER= -78.605206001657 edel = -0.389380D-06 : SOLVER = SUBMAT + RMM3 KI= 30.043370730639 HA= 280.211532382346 XC= -23.849298179882 LO= -586.917701762878 NL= 17.370317778547 EW= 204.536573049572 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6668 173 1 25 ---- TOTAL ENERGY FOR 6668 -TH ITER= -78.605206257599 edel = -0.255942D-06 : SOLVER = SUBMAT + RMM3 KI= 30.043397409269 HA= 280.214671251257 XC= -23.849308878473 LO= -586.920883575652 NL= 17.370344486429 EW= 204.536573049572 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6669 173 1 26 ---- TOTAL ENERGY FOR 6669 -TH ITER= -78.605205949805 edel = 0.307794D-06 : SOLVER = SUBMAT + RMM3 KI= 30.043867772303 HA= 280.246116579396 XC= -23.849493536534 LO= -586.952813101202 NL= 17.370543286660 EW= 204.536573049572 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6670 173 1 27 ---- TOTAL ENERGY FOR 6670 -TH ITER= -78.605206486957 edel = -0.537153D-06 : SOLVER = SUBMAT + RMM3 KI= 30.043716299023 HA= 280.237136222961 XC= -23.849431985945 LO= -586.943660137092 NL= 17.370460064524 EW= 204.536573049572 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6671 173 1 28 ---- TOTAL ENERGY FOR 6671 -TH ITER= -78.605206626715 edel = -0.139757D-06 : SOLVER = SUBMAT + RMM3 KI= 30.043642328924 HA= 280.232115931904 XC= -23.849402851537 LO= -586.938548766103 NL= 17.370413680525 EW= 204.536573049572 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6672 173 1 29 ---- TOTAL ENERGY FOR 6672 -TH ITER= -78.605206584412 edel = 0.423024D-07 : SOLVER = SUBMAT + RMM3 KI= 30.043692513240 HA= 280.234183517784 XC= -23.849423220604 LO= -586.940673633814 NL= 17.370441189411 EW= 204.536573049572 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6673 173 1 30 ---- TOTAL ENERGY FOR 6673 -TH ITER= -78.605206684817 edel = -0.100405D-06 : SOLVER = SUBMAT + RMM3 KI= 30.043585122657 HA= 280.228048474091 XC= -23.849382478671 LO= -586.934428807363 NL= 17.370397954897 EW= 204.536573049572 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6674 173 1 31 ---- TOTAL ENERGY FOR 6674 -TH ITER= -78.605206693683 edel = -0.886629D-08 : SOLVER = SUBMAT + RMM3 KI= 30.043556046720 HA= 280.226247783236 XC= -23.849372362912 LO= -586.932596220636 NL= 17.370385010338 EW= 204.536573049572 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6675 173 1 32 ---- TOTAL ENERGY FOR 6675 -TH ITER= -78.605206694978 edel = -0.129496D-08 : SOLVER = SUBMAT + RMM3 KI= 30.043542785035 HA= 280.225920863644 XC= -23.849367253743 LO= -586.932256580750 NL= 17.370380441264 EW= 204.536573049572 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1295D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.101857945231D-02 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 6675 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.294517 5.405204 12.033040 -0.000046 0.000000 0.001018 0.001019 !forc 2 11 9.862412 1.801735 33.590986 0.000046 0.000000 -0.001018 0.001019 !forc 3 2 8.412918 5.405204 10.623604 -0.000074 0.000000 0.000882 0.000885 !forc 4 12 5.744012 1.801735 35.000422 0.000074 0.000000 -0.000882 0.000885 !forc 5 4 10.469325 1.801735 9.124439 0.000036 0.000000 0.000715 0.000716 !forc 6 14 3.687605 5.405204 36.499587 -0.000036 0.000000 -0.000715 0.000716 !forc 7 13 10.348607 5.405204 36.324531 -0.000037 0.000000 -0.000708 0.000709 !forc 8 3 3.808322 1.801735 9.299495 0.000037 0.000000 0.000708 0.000709 !forc 9 5 0.062372 1.801735 6.849468 0.000025 0.000000 0.000598 0.000598 !forc 10 15 -0.142161 5.405204 38.798523 -0.000025 0.000000 -0.000598 0.000598 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 40473 newldg = 13449 Ewald sum = 0.204333530732D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 6675) >> no id subroutine name time(sec) r(%) count no(2) 1 8 m_XC_cal_potential 0.03500 16.83 3 1 2 15 m_ES_Vnonlocal_W 0.03400 16.35 8 2 3 13 m_ES_WF_in_Rspace(1) 0.03200 15.38 42 3 4 11 betar_dot_Psi 0.03000 14.42 12 4 5 26 m_Force_term_drv_of_flmt 0.01600 7.69 1 5 6 10 modified_gram_schmidt 0.01500 7.21 4 6 7 16 evolve_WFs_in_subspace 0.01400 6.73 2 7 8 12 energy_eigen_values 0.01000 4.81 4 8 9 22 m_CD_softpart 0.00700 3.37 1 9 10 25 m_CD_mix_pulay 0.00100 0.48 1 10 Total cputime of ( 6675 )-th iteration 0.20800 / 1448.456 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6676 173 2 1 ---- TOTAL ENERGY FOR 6676 -TH ITER= -78.605231696339 edel = -0.250014D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.040140108680 HA= 280.029013821902 XC= -23.847966317892 LO= -586.529211654344 NL= 17.369261613586 EW= 204.333530731729 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 6676) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06200 23.94 6 1 2 17 decide_correction_vector 0.05700 22.01 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 16.99 54 3 4 20 prepare_Hloc_phi 0.03900 15.06 6 4 5 15 m_ES_Vnonlocal_W 0.03600 13.90 8 5 6 11 betar_dot_Psi 0.02800 10.81 10 6 7 8 m_XC_cal_potential 0.02300 8.88 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.41 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00900 3.47 6 9 10 22 m_CD_softpart 0.00800 3.09 1 10 Total cputime of ( 6676 )-th iteration 0.25900 / 1448.715 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6677 173 2 2 ---- TOTAL ENERGY FOR 6677 -TH ITER= -78.605231839048 edel = -0.142709D-06 : SOLVER = SUBMAT + PKOSUGI KI= 30.040026492018 HA= 280.019160156451 XC= -23.847929087072 LO= -586.519410509239 NL= 17.369390377065 EW= 204.333530731729 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6678 173 2 3 ---- TOTAL ENERGY FOR 6678 -TH ITER= -78.605231905967 edel = -0.669187D-07 : SOLVER = SUBMAT + RMM3 KI= 30.040077122228 HA= 280.020698473149 XC= -23.847951108182 LO= -586.521021506109 NL= 17.369434381219 EW= 204.333530731729 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 8 Subroutines ( 6678) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03500 22.01 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02900 18.24 36 2 3 8 m_XC_cal_potential 0.02200 13.84 2 3 4 11 betar_dot_Psi 0.02100 13.21 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.43 2 5 6 10 modified_gram_schmidt 0.01300 8.18 2 6 7 22 m_CD_softpart 0.00700 4.40 1 7 8 12 energy_eigen_values 0.00600 3.77 2 8 Total cputime of ( 6678 )-th iteration 0.15900 / 1449.133 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6679 173 2 4 ---- TOTAL ENERGY FOR 6679 -TH ITER= -78.605231956422 edel = -0.504551D-07 : SOLVER = SUBMAT + RMM3 KI= 30.040124547929 HA= 280.022920603594 XC= -23.847967697467 LO= -586.523297855778 NL= 17.369457713572 EW= 204.333530731729 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6680 173 2 5 ---- TOTAL ENERGY FOR 6680 -TH ITER= -78.605231987335 edel = -0.309136D-07 : SOLVER = SUBMAT + RMM3 KI= 30.040201230760 HA= 280.027237784087 XC= -23.847996035557 LO= -586.527721301790 NL= 17.369515603436 EW= 204.333530731729 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6681 173 2 6 ---- TOTAL ENERGY FOR 6681 -TH ITER= -78.605231992855 edel = -0.551914D-08 : SOLVER = SUBMAT + RMM3 KI= 30.040196594179 HA= 280.027096174426 XC= -23.847993191841 LO= -586.527576142914 NL= 17.369513841566 EW= 204.333530731729 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6682 173 2 7 ---- TOTAL ENERGY FOR 6682 -TH ITER= -78.605231993208 edel = -0.353950D-09 : SOLVER = SUBMAT + RMM3 KI= 30.040197322389 HA= 280.027018141073 XC= -23.847992871288 LO= -586.527503948510 NL= 17.369518631399 EW= 204.333530731729 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.3539D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.954512315951D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 6682 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.294355 5.405204 12.036601 -0.000067 0.000000 0.000952 0.000955 !forc 2 11 9.862575 1.801735 33.587425 0.000067 0.000000 -0.000952 0.000955 !forc 3 2 8.412659 5.405204 10.626692 -0.000033 0.000000 0.000832 0.000832 !forc 4 12 5.744271 1.801735 34.997335 0.000033 0.000000 -0.000832 0.000832 !forc 5 3 3.808451 1.801735 9.301974 0.000058 0.000000 0.000710 0.000712 !forc 6 13 10.348478 5.405204 36.322052 -0.000058 0.000000 -0.000710 0.000712 !forc 7 4 10.469450 1.801735 9.126940 -0.000007 0.000000 0.000693 0.000693 !forc 8 14 3.687479 5.405204 36.497086 0.000007 0.000000 -0.000693 0.000693 !forc 9 5 0.062460 1.801735 6.851561 0.000027 0.000000 0.000531 0.000532 !forc 10 15 -0.142249 5.405204 38.796430 -0.000027 0.000000 -0.000531 0.000532 STRESS TENSOR KI 0.0042498056 -0.0000000000 0.0000093116 -0.0000000000 0.0042600748 0.0000000000 0.0000093116 0.0000000000 0.0043179040 STRESS TENSOR G1 -0.0004216556 0.0000000000 -0.0000045093 0.0000000000 -0.0004199647 -0.0000000000 -0.0000045093 -0.0000000000 -0.0004317484 STRESS TENSOR G2 0.0002988012 -0.0000000000 0.0000029904 -0.0000000000 0.0002987103 0.0000000000 0.0000029904 0.0000000000 0.0003048907 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014370894 0.0000000000 -0.0000000000 0.0000000000 -0.0014370894 -0.0000000000 0.0000000000 -0.0000000000 -0.0014370894 STRESS TENSOR XC -0.0015599437 0.0000000000 -0.0000015189 0.0000000000 -0.0015583438 -0.0000000000 -0.0000015189 -0.0000000000 -0.0015639471 STRESS TENSOR LO -0.1207987693 0.0000000000 0.0011008079 0.0000000000 -0.1227177512 -0.0000000000 0.0011008079 -0.0000000000 0.1163750563 STRESS TENSOR HA 0.0582762789 -0.0000000000 -0.0003682029 -0.0000000000 0.0590785036 0.0000000000 -0.0003682029 0.0000000000 -0.0575658873 STRESS TENSOR NL 0.0052015364 -0.0000000000 -0.0000524667 -0.0000000000 0.0052046461 0.0000000000 -0.0000524667 0.0000000000 0.0051711405 STRESS TENSOR EW 0.0546325417 -0.0000000000 -0.0006878260 -0.0000000000 0.0557309272 0.0000000000 -0.0006878260 0.0000000000 -0.0667361508 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000014495 0.0000000000 0.0000001049 0.0000000000 -0.0000019434 0.0000000000 0.0000001049 0.0000000000 -0.0000018844 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000014495 0.0000000000 0.0000001049 0.0000000000 -0.0000019434 0.0000000000 0.0000001049 0.0000000000 -0.0000018844 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.29435499 5.40520400 12.03660094 0.3031181 0.7500000 0.2638422 !ion 2 8.41265872 5.40520400 10.62669151 0.5922192 0.7500000 0.2331074 !ion 3 3.80845109 1.80173467 9.30197398 0.2686519 0.2500000 0.2039172 !ion 4 10.46945036 1.80173467 9.12694047 0.7365064 0.2500000 0.2003284 !ion 5 0.06245973 1.80173467 6.85156055 0.0052284 0.2500000 0.1500983 !ion 6 6.98679942 1.80173467 6.17728082 0.4915190 0.2500000 0.1355823 !ion 7 0.00101453 5.40520400 4.20536775 0.0005876 0.7500000 0.0921263 !ion 8 7.13085353 5.40520400 3.60429258 0.5013216 0.7500000 0.0792216 !ion 9 3.37000970 5.40520400 1.29051995 0.2368717 0.7500000 0.0283955 !ion 10 10.87743028 5.40520400 1.27822675 0.7641997 0.7500000 0.0284030 !ion 11 9.86257457 1.80173467 33.58742514 0.6968819 0.2500000 0.7361578 !ion 12 5.74427084 1.80173467 34.99733457 0.4077808 0.2500000 0.7668926 !ion 13 10.34847847 5.40520400 36.32205210 0.7313481 0.7500000 0.7960828 !ion 14 3.68747920 5.40520400 36.49708561 0.2634936 0.7500000 0.7996716 !ion 15 -0.14224893 5.40520400 38.79643049 -0.0052284 0.7500000 0.8499017 !ion 16 7.17013014 5.40520400 39.44674526 0.5084810 0.7500000 0.8644177 !ion 17 -0.08080373 1.80173467 41.44262329 -0.0005876 0.2500000 0.9078737 !ion 18 7.02607603 1.80173467 42.01973350 0.4986784 0.2500000 0.9207784 !ion 19 10.78691986 1.80173467 44.33350614 0.7631283 0.2500000 0.9716045 !ion 20 3.27949928 1.80173467 44.34579933 0.2358003 0.2500000 0.9715970 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05750087 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.007290 0.018115 0.025149 0.072329 0.083691 0.100156 ik = 2 0.031123 0.044023 0.050632 0.099861 0.101156 0.131175 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07400 3 1 2 15 m_ES_Vnonlocal_W 0.03300 8 2 3 13 m_ES_WF_in_Rspace(1) 0.03000 36 3 4 11 betar_dot_Psi 0.02300 10 4 5 16 evolve_WFs_in_subspace 0.01600 2 5 6 26 m_Force_term_drv_of_flmt 0.01600 1 6 7 10 modified_gram_schmidt 0.01300 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00600 2 9 10 9 m_ESlhxc_potential 0.00100 1 10 11 30 m_CD_wd_chgq 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303118 0.750000 0.263842 4.2944 5.4052 12.0366 1 1 1 !** 2 0.592219 0.750000 0.233107 8.4127 5.4052 10.6267 1 1 1 !** 3 0.268652 0.250000 0.203917 3.8085 1.8017 9.3020 1 1 1 !** 4 0.736506 0.250000 0.200328 10.4695 1.8017 9.1269 1 1 1 !** 5 0.005228 0.250000 0.150098 0.0625 1.8017 6.8516 1 1 1 !** 6 0.491519 0.250000 0.135582 6.9868 1.8017 6.1773 1 1 1 !** 7 0.000588 0.750000 0.092126 0.0010 5.4052 4.2054 1 1 1 !** 8 0.501322 0.750000 0.079222 7.1309 5.4052 3.6043 1 1 1 !** 9 0.236872 0.750000 0.028395 3.3700 5.4052 1.2905 1 1 1 !** 10 0.764200 0.750000 0.028403 10.8774 5.4052 1.2782 1 1 1 !** 11 0.696882 0.250000 0.736158 9.8626 1.8017 33.5874 1 1 1 !** 12 0.407781 0.250000 0.766893 5.7443 1.8017 34.9973 1 1 1 !** 13 0.731348 0.750000 0.796083 10.3485 5.4052 36.3221 1 1 1 !** 14 0.263494 0.750000 0.799672 3.6875 5.4052 36.4971 1 1 1 !** 15 -0.005228 0.750000 0.849902 -0.1422 5.4052 38.7964 1 1 1 !** 16 0.508481 0.750000 0.864418 7.1701 5.4052 39.4467 1 1 1 !** 17 -0.000588 0.250000 0.907874 -0.0808 1.8017 41.4426 1 1 1 !** 18 0.498678 0.250000 0.920778 7.0261 1.8017 42.0197 1 1 1 !** 19 0.763128 0.250000 0.971605 10.7869 1.8017 44.3335 1 1 1 !** 20 0.235800 0.250000 0.971597 3.2795 1.8017 44.3458 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2367187577 -0.0000000000 -0.0239649600 b_vector -0.0000000000 7.2069386669 -0.0000000000 c_vector -0.0797891976 0.0000000000 45.6479910448 -- stress tensor obtained from iteration_unit_cell 173 -- 0.0000014495 0.0000000000 0.0000001049 0.0000000000 -0.0000019434 0.0000000000 0.0000001049 0.0000000000 -0.0000018844 -- current cps and pos -- 4.2943549880 5.4052040001 12.0366009420 0.3031180721 0.7500000000 0.2638421731 8.4126587177 5.4052040001 10.6266915139 0.5922191983 0.7500000000 0.2331073894 3.8084510861 1.8017346667 9.3019739816 0.2686518954 0.2500000000 0.2039172371 10.4694503562 1.8017346667 9.1269404744 0.7365063945 0.2500000000 0.2003284397 0.0624597275 1.8017346667 6.8515605523 0.0052284485 0.2500000000 0.1500982999 6.9867994225 1.8017346667 6.1772808204 0.4915189761 0.2500000000 0.1355823096 0.0010145309 5.4052040001 4.2053677536 0.0005875804 0.7500000000 0.0921263289 7.1308535307 5.4052040001 3.6042925819 0.5013215952 0.7500000000 0.0792215966 3.3700097008 5.4052040001 1.2905199481 0.2368716704 0.7500000000 0.0283954789 10.8774302841 5.4052040001 1.2782267534 0.7641997235 0.7500000000 0.0284030193 9.8625745722 1.8017346667 33.5874251428 0.6968819279 0.2500000000 0.7361578269 5.7442708425 1.8017346667 34.9973345708 0.4077808017 0.2500000000 0.7668926106 10.3484784741 5.4052040001 36.3220521032 0.7313481046 0.7500000000 0.7960827629 3.6874792039 5.4052040001 36.4970856104 0.2634936055 0.7500000000 0.7996715603 -0.1422489251 5.4052040001 38.7964304924 -0.0052284485 0.7500000000 0.8499017001 7.1701301376 5.4052040001 39.4467452643 0.5084810239 0.7500000000 0.8644176904 -0.0808037284 1.8017346667 41.4426232911 -0.0005875804 0.2500000000 0.9078736711 7.0260760295 1.8017346667 42.0197335029 0.4986784048 0.2500000000 0.9207784034 10.7869198594 1.8017346667 44.3335061367 0.7631283296 0.2500000000 0.9716045211 3.2794992761 1.8017346667 44.3457993314 0.2358002765 0.2500000000 0.9715969807 -- max. stress : 0.0000019434 -- -- force acting on the unit cell -- a_vector 0.0000206342 0.0000000000 0.0000015382 b_vector -0.0000000000 -0.0000140058 0.0000000000 c_vector 0.0000046716 -0.0000000000 -0.0000860256 !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0004065988 -0.0000000000 0.0000631082 b_vector -0.0000000000 -0.0014119800 -0.0000000000 c_vector 0.0001930694 -0.0000000000 -0.0086817589 max: 0.0086817589 -- new lattice -- a_vector 14.2371253565 -0.0000000000 -0.0239018518 b_vector -0.0000000000 7.2055266868 -0.0000000000 c_vector -0.0795961282 0.0000000000 45.6393092859 -- new cps and pos -- 4.2945291753 5.4041450151 12.0343294571 0.3031180721 0.7500000000 0.2638421731 8.4129445192 5.4041450151 10.6247051057 0.5922191983 0.7500000000 0.2331073894 3.8085996898 1.8013816717 9.3002205754 0.2686518954 0.2500000000 0.2039172371 10.4697884961 1.8013816717 9.1252477507 0.7365063945 0.2500000000 0.2003284397 0.0624908328 1.8013816717 6.8502577650 0.0052284485 0.2500000000 0.1500982999 6.9870254503 1.8013816717 6.1761347464 0.4915189761 0.2500000000 0.1355823096 0.0010325565 5.4041450151 4.2045679721 0.0005875804 0.7500000000 0.0921263289 7.1310726627 5.4041450151 3.6036364366 0.5013215952 0.7500000000 0.0792215966 3.3701114948 5.4041450151 1.2902883739 0.2368716704 0.7500000000 0.0283954789 10.8777464905 5.4041450151 1.2780283925 0.7641997235 0.7500000000 0.0284030193 9.8630000531 1.8013816717 33.5810779769 0.6968819279 0.2500000000 0.7361578269 5.7445847092 1.8013816717 34.9907023284 0.4077808017 0.2500000000 0.7668926106 10.3489295386 5.4041450151 36.3151868586 0.7313481046 0.7500000000 0.7960827629 3.6877407323 5.4041450151 36.4901596833 0.2634936055 0.7500000000 0.7996715603 -0.1420869610 5.4041450151 38.7890515208 -0.0052284485 0.7500000000 0.8499017001 7.1705037780 5.4041450151 39.4392726877 0.5084810239 0.7500000000 0.8644176904 -0.0806286847 1.8013816717 41.4347413138 -0.0005875804 0.2500000000 0.9078736711 7.0264565656 1.8013816717 42.0117709975 0.4986784048 0.2500000000 0.9207784034 10.7874177335 1.8013816717 44.3251190601 0.7631283296 0.2500000000 0.9716045211 3.2797827378 1.8013816717 44.3373790416 0.2358002765 0.2500000000 0.9715969807 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4413 0.0000 0.0002 14.2371 -0.0000 -0.0796 0.0000 0.8720 0.0000 -0.0000 7.2055 0.0000 0.0008 -0.0000 0.1377 -0.0239 -0.0000 45.6393 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.23715 a2= 7.20553 a3= 45.63938 a.u. a = 90.00000 b = 90.19612 g = 90.00000 deg. axis angle 19.20082 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4413 0.0000 0.0002 14.2371 -0.0000 -0.0796 0.0000 0.8720 0.0000 -0.0000 7.2055 0.0000 0.0008 -0.0000 0.1377 -0.0239 -0.0000 45.6393 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.294529175 5.404145015 12.034329457 0.000000000 2 8.412944519 5.404145015 10.624705106 0.000000000 3 3.808599690 1.801381672 9.300220575 0.000000000 4 10.469788496 1.801381672 9.125247751 0.000000000 5 0.062490833 1.801381672 6.850257765 0.000000000 6 6.987025450 1.801381672 6.176134746 0.000000000 7 0.001032557 5.404145015 4.204567972 0.000000000 8 7.131072663 5.404145015 3.603636437 0.000000000 9 3.370111495 5.404145015 1.290288374 0.000000000 10 10.877746491 5.404145015 1.278028392 0.000000000 11 9.863000053 1.801381672 33.581077977 0.000000000 12 5.744584709 1.801381672 34.990702328 0.000000000 13 10.348929539 5.404145015 36.315186859 0.000000000 14 3.687740732 5.404145015 36.490159683 0.000000000 15 -0.142086961 5.404145015 38.789051521 0.000000000 16 7.170503778 5.404145015 39.439272688 0.000000000 17 -0.080628685 1.801381672 41.434741314 0.000000000 18 7.026456566 1.801381672 42.011770997 0.000000000 19 10.787417734 1.801381672 44.325119060 0.000000000 20 3.279782738 1.801381672 44.337379042 0.000000000 === Symmetrized internal coordinates === 1 0.303118072 0.750000000 0.263842173 2 0.592219198 0.750000000 0.233107389 3 0.268651895 0.250000000 0.203917237 4 0.736506394 0.250000000 0.200328440 5 0.005228448 0.250000000 0.150098300 6 0.491518976 0.250000000 0.135582310 7 0.000587580 0.750000000 0.092126329 8 0.501321595 0.750000000 0.079221597 9 0.236871670 0.750000000 0.028395479 10 0.764199723 0.750000000 0.028403019 11 0.696881928 0.250000000 0.736157827 12 0.407780802 0.250000000 0.766892611 13 0.731348105 0.750000000 0.796082763 14 0.263493606 0.750000000 0.799671560 15 -0.005228448 0.750000000 0.849901700 16 0.508481024 0.750000000 0.864417690 17 -0.000587580 0.250000000 0.907873671 18 0.498678405 0.250000000 0.920778403 19 0.763128330 0.250000000 0.971604521 20 0.235800277 0.250000000 0.971596981 === Lattice parameters === a ,b ,c = 14.23714542 7.20552669 45.63937869 Bohr alpha,beta,gamma = 90.00000000 90.19611555 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 3.6028 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 3.6028 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 -0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 59 KNXP,KNYP,KNZP = 19 10 59 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 59 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5077 40453 40453 !pwBS kgp_reduced = 40453 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40453 !kgp = 40453 !kgp_reduced = 40453 !|| ista_kngp, iend_kngp = 1, 2023, mp_kngp = 2023, kngp = 40453 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 787 n_rGpv = 19 10 59 mmdim = 38 20 118 !pwBS: g_list size = 38 20 118 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 131378816 171019520 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 173356736 174294400 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3270 0.0686 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1090 0.0686 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5091 5091 6235 !# JJT(=sum(iba)) = 10130 MEAN GRV = 3.99981501 !# pwbs kg_gamma = 0 ! iba( 1) = 5039, nbase( 5039, 1) = 6235 ! iba( 2) = 5091, nbase( 5091, 2) = 5731 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2023, mp_kgpm = 2023, kgpm = 40453 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5039 <> !|| ik = 2 iba( 2) = 5091 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002039313276 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2039313276D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40453 newldg = 13441 Ewald sum = 0.204317942591D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 14 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.85900 1 1 2 8 m_XC_cal_potential 0.08700 4 2 3 13 m_ES_WF_in_Rspace(1) 0.03400 42 3 4 15 m_ES_Vnonlocal_W 0.03300 8 4 5 11 betar_dot_Psi 0.02900 12 5 6 2 m_PP_vanderbilt_type 0.01900 2 6 7 16 evolve_WFs_in_subspace 0.01600 2 7 8 26 m_Force_term_drv_of_flmt 0.01600 1 8 9 10 modified_gram_schmidt 0.01500 4 9 10 4 m_PP_local_part 0.01300 1 10 11 12 energy_eigen_values 0.01200 4 11 12 22 m_CD_softpart 0.00700 1 12 13 9 m_ESlhxc_potential 0.00100 2 13 14 30 m_CD_wd_chgq 0.00100 1 14 <> ---- iteration(total, unitcell, ionic, elelctronic) = 6683 174 1 1 ---- TOTAL ENERGY FOR 6683 -TH ITER= -48.466897445516 edel = 0.301383D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.865323917736 HA= 214.012557587722 XC= -21.947469702328 LO= -514.028889954593 NL= 17.313728109650 EW= 204.317942590590 PC= 0.000000000000 EN= -0.000089994294 PHYSICALLY CORRECT ENERGY = -48.466852448369 ### Warning(4202): Number of <> = 883, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 6683) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05900 22.61 6 1 2 17 decide_correction_vector 0.05600 21.46 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 16.86 54 3 4 15 m_ES_Vnonlocal_W 0.04000 15.33 8 4 5 20 prepare_Hloc_phi 0.04000 15.33 6 5 6 11 betar_dot_Psi 0.03200 12.26 10 6 7 8 m_XC_cal_potential 0.02400 9.20 2 7 8 16 evolve_WFs_in_subspace 0.01300 4.98 2 8 9 22 m_CD_softpart 0.00800 3.07 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.68 6 10 Total cputime of ( 6683 )-th iteration 0.26100 / 1451.098 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6684 174 1 2 ---- TOTAL ENERGY FOR 6684 -TH ITER= -75.958024372527 edel = -0.274911D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.784586604728 HA= 299.714266158983 XC= -24.241473083599 LO= -609.254515741014 NL= 20.721169097785 EW= 204.317942590590 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 148, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6685 174 1 3 ---- TOTAL ENERGY FOR 6685 -TH ITER= -77.742701601186 edel = -0.178468D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.698910394363 HA= 297.642638353337 XC= -24.400540010549 LO= -606.679264548283 NL= 19.677611619357 EW= 204.317942590590 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 5, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 6685) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06500 24.16 6 1 2 17 decide_correction_vector 0.05800 21.56 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 16.36 54 3 4 15 m_ES_Vnonlocal_W 0.04000 14.87 8 4 5 20 prepare_Hloc_phi 0.04000 14.87 6 5 6 11 betar_dot_Psi 0.03200 11.90 10 6 7 8 m_XC_cal_potential 0.02400 8.92 2 7 8 16 evolve_WFs_in_subspace 0.01300 4.83 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00900 3.35 6 9 10 22 m_CD_softpart 0.00700 2.60 1 10 Total cputime of ( 6685 )-th iteration 0.26900 / 1451.627 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6686 174 1 4 ---- TOTAL ENERGY FOR 6686 -TH ITER= -78.185576893478 edel = -0.442875D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.230491230148 HA= 294.303830981373 XC= -24.283440020982 LO= -602.671288562358 NL= 18.916886887751 EW= 204.317942590590 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 6686) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05700 21.92 6 1 2 17 decide_correction_vector 0.05400 20.77 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04800 18.46 54 3 4 15 m_ES_Vnonlocal_W 0.04300 16.54 8 4 5 20 prepare_Hloc_phi 0.04000 15.38 6 5 6 11 betar_dot_Psi 0.03000 11.54 10 6 7 8 m_XC_cal_potential 0.02400 9.23 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.38 2 8 9 22 m_CD_softpart 0.00800 3.08 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.31 6 10 Total cputime of ( 6686 )-th iteration 0.26000 / 1451.887 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6687 174 1 5 ---- TOTAL ENERGY FOR 6687 -TH ITER= -78.448394475890 edel = -0.262818D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.331017668762 HA= 289.813695772483 XC= -23.961614547017 LO= -596.593056784588 NL= 17.643620823881 EW= 204.317942590590 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6688 174 1 6 ---- TOTAL ENERGY FOR 6688 -TH ITER= -78.471528005824 edel = -0.231335D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.327393251874 HA= 289.314803843698 XC= -23.957569836209 LO= -596.073126130858 NL= 17.599028275080 EW= 204.317942590590 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6689 174 1 7 ---- TOTAL ENERGY FOR 6689 -TH ITER= -78.516669793329 edel = -0.451418D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.308474154265 HA= 287.664196619952 XC= -23.951229519949 LO= -594.349259768436 NL= 17.493206130248 EW= 204.317942590590 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6690 174 1 8 ---- TOTAL ENERGY FOR 6690 -TH ITER= -78.534203079014 edel = -0.175333D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.260517061882 HA= 286.890269137434 XC= -23.933581132855 LO= -593.516686151494 NL= 17.447335415429 EW= 204.317942590590 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 239, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6691 174 1 9 ---- TOTAL ENERGY FOR 6691 -TH ITER= -78.578767851399 edel = -0.445648D-01 : SOLVER = SUBMAT + RMM3 KI= 30.180251671373 HA= 284.104981444281 XC= -23.902522875690 LO= -590.700796277675 NL= 17.421375595722 EW= 204.317942590590 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1020, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 6691) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.79 8 1 2 11 betar_dot_Psi 0.03100 19.50 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 16.98 36 3 4 8 m_XC_cal_potential 0.02400 15.09 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.18 2 5 6 22 m_CD_softpart 0.00700 4.40 1 6 7 12 energy_eigen_values 0.00600 3.77 2 7 8 10 modified_gram_schmidt 0.00200 1.26 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 6691 )-th iteration 0.15900 / 1453.089 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6692 174 1 10 ---- TOTAL ENERGY FOR 6692 -TH ITER= -78.591134301495 edel = -0.123665D-01 : SOLVER = SUBMAT + RMM3 KI= 30.134676583549 HA= 282.764153807130 XC= -23.885921435644 LO= -589.323504153367 NL= 17.401518306247 EW= 204.317942590590 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 73, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6693 174 1 11 ---- TOTAL ENERGY FOR 6693 -TH ITER= -78.590940749713 edel = 0.193552D-03 : SOLVER = SUBMAT + RMM3 KI= 30.144503600474 HA= 283.073826427691 XC= -23.889078271603 LO= -589.648651384195 NL= 17.410516287330 EW= 204.317942590590 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2603, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6694 174 1 12 ---- TOTAL ENERGY FOR 6694 -TH ITER= -78.596164904906 edel = -0.522416D-02 : SOLVER = SUBMAT + RMM3 KI= 30.130848248043 HA= 282.167356619160 XC= -23.883403272765 LO= -588.739237479379 NL= 17.410328389444 EW= 204.317942590590 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4074, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6695 174 1 13 ---- TOTAL ENERGY FOR 6695 -TH ITER= -78.603735241062 edel = -0.757034D-02 : SOLVER = SUBMAT + RMM3 KI= 30.086593591518 HA= 280.618689317305 XC= -23.865754964525 LO= -587.155520301665 NL= 17.394314525715 EW= 204.317942590590 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4211, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6696 174 1 14 ---- TOTAL ENERGY FOR 6696 -TH ITER= -78.604564077298 edel = -0.828836D-03 : SOLVER = SUBMAT + RMM3 KI= 30.059118103401 HA= 279.852029868790 XC= -23.854536157115 LO= -586.356809451936 NL= 17.377690968971 EW= 204.317942590590 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2901, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6697 174 1 15 ---- TOTAL ENERGY FOR 6697 -TH ITER= -78.604970479416 edel = -0.406402D-03 : SOLVER = SUBMAT + RMM3 KI= 30.048736928964 HA= 279.931674094789 XC= -23.850801904005 LO= -586.422539573640 NL= 17.370017383887 EW= 204.317942590590 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2382, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6698 174 1 16 ---- TOTAL ENERGY FOR 6698 -TH ITER= -78.605000488980 edel = -0.300096D-04 : SOLVER = SUBMAT + RMM3 KI= 30.044305638200 HA= 279.936680810831 XC= -23.849443420397 LO= -586.424032655718 NL= 17.369546547515 EW= 204.317942590590 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6699 174 1 17 ---- TOTAL ENERGY FOR 6699 -TH ITER= -78.605064894563 edel = -0.644056D-04 : SOLVER = SUBMAT + RMM3 KI= 30.052281357346 HA= 280.265041409579 XC= -23.853063036423 LO= -586.761000879079 NL= 17.373733663425 EW= 204.317942590590 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6700 174 1 18 ---- TOTAL ENERGY FOR 6700 -TH ITER= -78.605079699191 edel = -0.148046D-04 : SOLVER = SUBMAT + RMM3 KI= 30.050187838554 HA= 280.247229296182 XC= -23.852191216886 LO= -586.740292350572 NL= 17.372044142940 EW= 204.317942590590 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6701 174 1 19 ---- TOTAL ENERGY FOR 6701 -TH ITER= -78.605180963209 edel = -0.101264D-03 : SOLVER = SUBMAT + RMM3 KI= 30.046956395448 HA= 280.124321657902 XC= -23.850803187523 LO= -586.615240129821 NL= 17.371641710195 EW= 204.317942590590 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6702 174 1 20 ---- TOTAL ENERGY FOR 6702 -TH ITER= -78.605201940895 edel = -0.209777D-04 : SOLVER = SUBMAT + RMM3 KI= 30.044315099816 HA= 280.024545485445 XC= -23.849723396932 LO= -586.512514219801 NL= 17.370232499986 EW= 204.317942590590 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6703 174 1 21 ---- TOTAL ENERGY FOR 6703 -TH ITER= -78.605203394281 edel = -0.145339D-05 : SOLVER = SUBMAT + RMM3 KI= 30.044079369750 HA= 279.996445915496 XC= -23.849632974823 LO= -586.484400656238 NL= 17.370362360944 EW= 204.317942590590 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6704 174 1 22 ---- TOTAL ENERGY FOR 6704 -TH ITER= -78.605203246536 edel = 0.147745D-06 : SOLVER = SUBMAT + RMM3 KI= 30.043859005084 HA= 279.986847859542 XC= -23.849526669426 LO= -586.474589810746 NL= 17.370263778421 EW= 204.317942590590 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6705 174 1 23 ---- TOTAL ENERGY FOR 6705 -TH ITER= -78.605204692670 edel = -0.144613D-05 : SOLVER = SUBMAT + RMM3 KI= 30.044203775751 HA= 279.997834914202 XC= -23.849671151489 LO= -586.485976504857 NL= 17.370461683133 EW= 204.317942590590 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6706 174 1 24 ---- TOTAL ENERGY FOR 6706 -TH ITER= -78.605205372751 edel = -0.680081D-06 : SOLVER = SUBMAT + RMM3 KI= 30.044488531979 HA= 280.007609296920 XC= -23.849781298423 LO= -586.496116604808 NL= 17.370652110992 EW= 204.317942590590 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6707 174 1 25 ---- TOTAL ENERGY FOR 6707 -TH ITER= -78.605205574854 edel = -0.202103D-06 : SOLVER = SUBMAT + RMM3 KI= 30.044578441331 HA= 280.012987459759 XC= -23.849817666922 LO= -586.501601534242 NL= 17.370705134631 EW= 204.317942590590 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6708 174 1 26 ---- TOTAL ENERGY FOR 6708 -TH ITER= -78.605205633699 edel = -0.588457D-07 : SOLVER = SUBMAT + RMM3 KI= 30.044575466560 HA= 280.017588746756 XC= -23.849815865185 LO= -586.506170454745 NL= 17.370673882326 EW= 204.317942590590 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6709 174 1 27 ---- TOTAL ENERGY FOR 6709 -TH ITER= -78.605205674006 edel = -0.403069D-07 : SOLVER = SUBMAT + RMM3 KI= 30.044520851913 HA= 280.016784522139 XC= -23.849794991737 LO= -586.505287731481 NL= 17.370629084570 EW= 204.317942590590 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6710 174 1 28 ---- TOTAL ENERGY FOR 6710 -TH ITER= -78.605205683492 edel = -0.948580D-08 : SOLVER = SUBMAT + RMM3 KI= 30.044531323641 HA= 280.017168065020 XC= -23.849799756259 LO= -586.505679034169 NL= 17.370631127685 EW= 204.317942590590 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6711 174 1 29 ---- TOTAL ENERGY FOR 6711 -TH ITER= -78.605205709268 edel = -0.257762D-07 : SOLVER = SUBMAT + RMM3 KI= 30.044486897333 HA= 280.014768878632 XC= -23.849781785548 LO= -586.503243553976 NL= 17.370621263701 EW= 204.317942590590 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6712 174 1 30 ---- TOTAL ENERGY FOR 6712 -TH ITER= -78.605205715758 edel = -0.648949D-08 : SOLVER = SUBMAT + RMM3 KI= 30.044488997748 HA= 280.014780429356 XC= -23.849782150607 LO= -586.503258819174 NL= 17.370623236330 EW= 204.317942590590 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6713 174 1 31 ---- TOTAL ENERGY FOR 6713 -TH ITER= -78.605205719031 edel = -0.327351D-08 : SOLVER = SUBMAT + RMM3 KI= 30.044487414141 HA= 280.014896146527 XC= -23.849781318212 LO= -586.503373320440 NL= 17.370622768363 EW= 204.317942590590 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6714 174 1 32 ---- TOTAL ENERGY FOR 6714 -TH ITER= -78.605205720434 edel = -0.140329D-08 : SOLVER = SUBMAT + RMM3 KI= 30.044487016088 HA= 280.014885802671 XC= -23.849781067012 LO= -586.503361680777 NL= 17.370621618004 EW= 204.317942590590 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1403D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.101958962853D-02 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 6714 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.294529 5.404145 12.034329 -0.000056 0.000000 0.001018 0.001020 !forc 2 11 9.863000 1.801382 33.581078 0.000056 0.000000 -0.001018 0.001020 !forc 3 2 8.412945 5.404145 10.624705 -0.000073 0.000000 0.000873 0.000876 !forc 4 12 5.744585 1.801382 34.990702 0.000073 0.000000 -0.000873 0.000876 !forc 5 4 10.469788 1.801382 9.125248 0.000042 0.000000 0.000701 0.000703 !forc 6 14 3.687741 5.404145 36.490160 -0.000042 0.000000 -0.000701 0.000703 !forc 7 13 10.348930 5.404145 36.315187 -0.000042 0.000000 -0.000696 0.000697 !forc 8 3 3.808600 1.801382 9.300221 0.000042 0.000000 0.000696 0.000697 !forc 9 5 0.062491 1.801382 6.850258 0.000028 0.000000 0.000583 0.000584 !forc 10 15 -0.142087 5.404145 38.789052 -0.000028 0.000000 -0.000583 0.000584 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 40453 newldg = 13441 Ewald sum = 0.204117313355D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 6714) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 19.81 8 1 2 11 betar_dot_Psi 0.03700 17.87 12 2 3 8 m_XC_cal_potential 0.03600 17.39 3 3 4 13 m_ES_WF_in_Rspace(1) 0.03300 15.94 42 4 5 26 m_Force_term_drv_of_flmt 0.01700 8.21 1 5 6 16 evolve_WFs_in_subspace 0.01300 6.28 2 6 7 12 energy_eigen_values 0.01000 4.83 4 7 8 22 m_CD_softpart 0.00700 3.38 1 8 9 10 modified_gram_schmidt 0.00300 1.45 4 9 10 25 m_CD_mix_pulay 0.00100 0.48 1 10 Total cputime of ( 6714 )-th iteration 0.20700 / 1456.825 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6715 174 2 1 ---- TOTAL ENERGY FOR 6715 -TH ITER= -78.605230341277 edel = -0.246208D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.041039032953 HA= 279.817221235975 XC= -23.848364109297 LO= -586.101924156169 NL= 17.369484300053 EW= 204.117313355208 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 6715) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.22 6 1 2 17 decide_correction_vector 0.05400 20.69 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.09 54 3 4 20 prepare_Hloc_phi 0.04200 16.09 6 4 5 15 m_ES_Vnonlocal_W 0.04200 16.09 8 5 6 11 betar_dot_Psi 0.03200 12.26 10 6 7 8 m_XC_cal_potential 0.02400 9.20 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.36 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.68 6 9 10 22 m_CD_softpart 0.00700 2.68 1 10 Total cputime of ( 6715 )-th iteration 0.26100 / 1457.087 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6716 174 2 2 ---- TOTAL ENERGY FOR 6716 -TH ITER= -78.605230426057 edel = -0.847791D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.040927160493 HA= 279.807796655342 XC= -23.848327376838 LO= -586.092555790468 NL= 17.369615570206 EW= 204.117313355208 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6717 174 2 3 ---- TOTAL ENERGY FOR 6717 -TH ITER= -78.605230509164 edel = -0.831071D-07 : SOLVER = SUBMAT + RMM3 KI= 30.040982307307 HA= 279.809638209371 XC= -23.848350937894 LO= -586.094474440146 NL= 17.369660996991 EW= 204.117313355208 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 6717) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.00 8 1 2 11 betar_dot_Psi 0.03200 20.00 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 16.88 36 3 4 8 m_XC_cal_potential 0.02300 14.37 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.12 2 5 6 22 m_CD_softpart 0.00700 4.38 1 6 7 12 energy_eigen_values 0.00500 3.12 2 7 8 10 modified_gram_schmidt 0.00300 1.88 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 6717 )-th iteration 0.16000 / 1457.506 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6718 174 2 4 ---- TOTAL ENERGY FOR 6718 -TH ITER= -78.605230573802 edel = -0.646381D-07 : SOLVER = SUBMAT + RMM3 KI= 30.041033646376 HA= 279.812129890983 XC= -23.848369014442 LO= -586.097024536039 NL= 17.369686084112 EW= 204.117313355208 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6719 174 2 5 ---- TOTAL ENERGY FOR 6719 -TH ITER= -78.605230620351 edel = -0.465491D-07 : SOLVER = SUBMAT + RMM3 KI= 30.041117861577 HA= 279.816937114298 XC= -23.848400244269 LO= -586.101944563200 NL= 17.369745856035 EW= 204.117313355208 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6720 174 2 6 ---- TOTAL ENERGY FOR 6720 -TH ITER= -78.605230622464 edel = -0.211324D-08 : SOLVER = SUBMAT + RMM3 KI= 30.041114829574 HA= 279.816889984285 XC= -23.848398042015 LO= -586.101895888502 NL= 17.369745138986 EW= 204.117313355208 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6721 174 2 7 ---- TOTAL ENERGY FOR 6721 -TH ITER= -78.605230622728 edel = -0.263782D-09 : SOLVER = SUBMAT + RMM3 KI= 30.041117853617 HA= 279.816989790908 XC= -23.848398751839 LO= -586.102004178187 NL= 17.369751307566 EW= 204.117313355208 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.2638D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.954476493025D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 6721 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.294333 5.404145 12.037893 -0.000067 0.000000 0.000952 0.000954 !forc 2 11 9.863196 1.801382 33.577515 0.000067 0.000000 -0.000952 0.000954 !forc 3 2 8.412688 5.404145 10.627759 -0.000037 0.000000 0.000823 0.000824 !forc 4 12 5.744842 1.801382 34.987648 0.000037 0.000000 -0.000823 0.000824 !forc 5 3 3.808748 1.801382 9.302655 0.000054 0.000000 0.000710 0.000712 !forc 6 13 10.348781 5.404145 36.312752 -0.000054 0.000000 -0.000710 0.000712 !forc 7 4 10.469937 1.801382 9.127703 -0.000005 0.000000 0.000689 0.000689 !forc 8 14 3.687593 5.404145 36.487705 0.000005 0.000000 -0.000689 0.000689 !forc 9 5 0.062590 1.801382 6.852299 0.000028 0.000000 0.000531 0.000532 !forc 10 15 -0.142186 5.404145 38.787011 -0.000028 0.000000 -0.000531 0.000532 STRESS TENSOR KI 0.0042512515 0.0000000000 0.0000093028 0.0000000000 0.0042621633 -0.0000000000 0.0000093028 -0.0000000000 0.0043193505 STRESS TENSOR G1 -0.0004217968 -0.0000000000 -0.0000045130 -0.0000000000 -0.0004201084 -0.0000000000 -0.0000045130 -0.0000000000 -0.0004318755 STRESS TENSOR G2 0.0002989046 0.0000000000 0.0000029927 0.0000000000 0.0002988151 0.0000000000 0.0000029927 0.0000000000 0.0003049837 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014376360 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014376360 -0.0000000000 0.0000000000 -0.0000000000 -0.0014376360 STRESS TENSOR XC -0.0015605281 -0.0000000000 -0.0000015202 -0.0000000000 -0.0015589292 -0.0000000000 -0.0000015202 -0.0000000000 -0.0015645278 STRESS TENSOR LO -0.1207498096 -0.0000000000 0.0011002518 -0.0000000000 -0.1226713375 -0.0000000000 0.0011002518 -0.0000000000 0.1163252053 STRESS TENSOR HA 0.0582518262 0.0000000000 -0.0003677586 0.0000000000 0.0590550235 0.0000000000 -0.0003677586 0.0000000000 -0.0575416077 STRESS TENSOR NL 0.0052034099 0.0000000000 -0.0000525112 0.0000000000 0.0052065857 -0.0000000000 -0.0000525112 -0.0000000000 0.0051732043 STRESS TENSOR EW 0.0546052289 0.0000000000 -0.0006876857 0.0000000000 0.0557050661 0.0000000000 -0.0006876857 0.0000000000 -0.0667135554 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000013787 -0.0000000000 0.0000000788 -0.0000000000 -0.0000014280 0.0000000000 0.0000000788 0.0000000000 -0.0000019308 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000013787 -0.0000000000 0.0000000788 -0.0000000000 -0.0000014280 0.0000000000 0.0000000788 0.0000000000 -0.0000019308 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.29433317 5.40414502 12.03789263 0.3031047 0.7500000 0.2639202 !ion 2 8.41268771 5.40414502 10.62775949 0.5922015 0.7500000 0.2331743 !ion 3 3.80874842 1.80138167 9.30265519 0.2686626 0.2500000 0.2039706 !ion 4 10.46993656 1.80138167 9.12770268 0.7365171 0.2500000 0.2003822 !ion 5 0.06258988 1.80138167 6.85229856 0.0052357 0.2500000 0.1501430 !ion 6 6.98711621 1.80138167 6.17806191 0.4915256 0.2500000 0.1356245 !ion 7 0.00096962 5.40414502 4.20560472 0.0005833 0.7500000 0.0921490 !ion 8 7.13114649 5.40414502 3.60453038 0.5013269 0.7500000 0.0792412 !ion 9 3.37012711 5.40414502 1.29090208 0.2368728 0.7500000 0.0284089 !ion 10 10.87771534 5.40414502 1.27849034 0.7641976 0.7500000 0.0284131 !ion 11 9.86319606 1.80138167 33.57751480 0.6968953 0.2500000 0.7360798 !ion 12 5.74484152 1.80138167 34.98764795 0.4077985 0.2500000 0.7668257 !ion 13 10.34878081 5.40414502 36.31275224 0.7313374 0.7500000 0.7960294 !ion 14 3.68759267 5.40414502 36.48770476 0.2634829 0.7500000 0.7996178 !ion 15 -0.14218601 5.40414502 38.78701073 -0.0052357 0.7500000 0.8498570 !ion 16 7.17041302 5.40414502 39.43734552 0.5084744 0.7500000 0.8643755 !ion 17 -0.08056575 1.80138167 41.43370457 -0.0005833 0.2500000 0.9078510 !ion 18 7.02638273 1.80138167 42.01087705 0.4986731 0.2500000 0.9207588 !ion 19 10.78740211 1.80138167 44.32450535 0.7631272 0.2500000 0.9715911 !ion 20 3.27981389 1.80138167 44.33691709 0.2358024 0.2500000 0.9715869 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05482107 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.007370 0.018184 0.025215 0.072409 0.083766 0.100226 ik = 2 0.031202 0.044091 0.050706 0.099974 0.101277 0.131295 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 10 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.04000 8 2 3 11 betar_dot_Psi 0.03000 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02700 36 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01400 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00500 2 8 9 10 modified_gram_schmidt 0.00200 2 9 10 30 m_CD_wd_chgq 0.00100 1 10 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303105 0.750000 0.263920 4.2943 5.4041 12.0379 1 1 1 !** 2 0.592202 0.750000 0.233174 8.4127 5.4041 10.6278 1 1 1 !** 3 0.268663 0.250000 0.203971 3.8087 1.8014 9.3027 1 1 1 !** 4 0.736517 0.250000 0.200382 10.4699 1.8014 9.1277 1 1 1 !** 5 0.005236 0.250000 0.150143 0.0626 1.8014 6.8523 1 1 1 !** 6 0.491526 0.250000 0.135625 6.9871 1.8014 6.1781 1 1 1 !** 7 0.000583 0.750000 0.092149 0.0010 5.4041 4.2056 1 1 1 !** 8 0.501327 0.750000 0.079241 7.1311 5.4041 3.6045 1 1 1 !** 9 0.236873 0.750000 0.028409 3.3701 5.4041 1.2909 1 1 1 !** 10 0.764198 0.750000 0.028413 10.8777 5.4041 1.2785 1 1 1 !** 11 0.696895 0.250000 0.736080 9.8632 1.8014 33.5775 1 1 1 !** 12 0.407798 0.250000 0.766826 5.7448 1.8014 34.9876 1 1 1 !** 13 0.731337 0.750000 0.796029 10.3488 5.4041 36.3128 1 1 1 !** 14 0.263483 0.750000 0.799618 3.6876 5.4041 36.4877 1 1 1 !** 15 -0.005236 0.750000 0.849857 -0.1422 5.4041 38.7870 1 1 1 !** 16 0.508474 0.750000 0.864375 7.1704 5.4041 39.4373 1 1 1 !** 17 -0.000583 0.250000 0.907851 -0.0806 1.8014 41.4337 1 1 1 !** 18 0.498673 0.250000 0.920759 7.0264 1.8014 42.0109 1 1 1 !** 19 0.763127 0.250000 0.971591 10.7874 1.8014 44.3245 1 1 1 !** 20 0.235802 0.250000 0.971587 3.2798 1.8014 44.3369 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2371253565 -0.0000000000 -0.0239018518 b_vector -0.0000000000 7.2055266868 -0.0000000000 c_vector -0.0795961282 0.0000000000 45.6393092859 -- stress tensor obtained from iteration_unit_cell 174 -- 0.0000013787 -0.0000000000 0.0000000788 -0.0000000000 -0.0000014280 0.0000000000 0.0000000788 0.0000000000 -0.0000019308 -- current cps and pos -- 4.2943331681 5.4041450151 12.0378926338 0.3031047412 0.7500000000 0.2639202386 8.4126877099 5.4041450151 10.6277594882 0.5922015344 0.7500000000 0.2331743045 3.8087484205 1.8013816717 9.3026551897 0.2686626404 0.2500000000 0.2039705874 10.4699365591 1.8013816717 9.1277026762 0.7365170950 0.2500000000 0.2003822350 0.0625898831 1.8013816717 6.8522985605 0.0052356557 0.2500000000 0.1501430195 6.9871162126 1.8013816717 6.1780619105 0.4915255872 0.2500000000 0.1356245390 0.0009696228 5.4041450151 4.2056047171 0.0005832870 0.7500000000 0.0921490427 7.1311464943 5.4041450151 3.6045303839 0.5013268906 0.7500000000 0.0792411866 3.3701271150 5.4041450151 1.2909020848 0.2368728427 0.7500000000 0.0284089265 10.8777153355 5.4041450151 1.2784903430 0.7641975918 0.7500000000 0.0284131399 9.8631960603 1.8013816717 33.5775148003 0.6968952588 0.2500000000 0.7360797614 5.7448415185 1.8013816717 34.9876479459 0.4077984656 0.2500000000 0.7668256955 10.3487808079 5.4041450151 36.3127522444 0.7313373596 0.7500000000 0.7960294126 3.6875926693 5.4041450151 36.4877047579 0.2634829050 0.7500000000 0.7996177650 -0.1421860113 5.4041450151 38.7870107253 -0.0052356557 0.7500000000 0.8498569805 7.1704130157 5.4041450151 39.4373455235 0.5084744128 0.7500000000 0.8643754610 -0.0805657510 1.8013816717 41.4337045687 -0.0005832870 0.2500000000 0.9078509573 7.0263827341 1.8013816717 42.0108770502 0.4986731094 0.2500000000 0.9207588134 10.7874021134 1.8013816717 44.3245053493 0.7631271573 0.2500000000 0.9715910735 3.2798138928 1.8013816717 44.3369170911 0.2358024082 0.2500000000 0.9715868601 -- max. stress : 0.0000019308 -- -- force acting on the unit cell -- a_vector 0.0000196274 0.0000000000 0.0000011679 b_vector -0.0000000000 -0.0000102897 0.0000000000 c_vector 0.0000034862 -0.0000000000 -0.0000881263 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0000196274 0.0000000000 0.0000011679 b_vector -0.0000000000 -0.0000102897 0.0000000000 c_vector 0.0000034862 -0.0000000000 -0.0000881263 max: 0.0000881263 -- new lattice -- a_vector 14.2371449839 -0.0000000000 -0.0239006839 b_vector -0.0000000000 7.2055163971 -0.0000000000 c_vector -0.0795926420 0.0000000000 45.6392211595 -- new cps and pos -- 4.2943400373 5.4041372978 12.0378697295 0.3031047412 0.7500000000 0.2639202386 8.4127001461 5.4041372978 10.6277396310 0.5922015344 0.7500000000 0.2331743045 3.8087544047 1.8013790993 9.3026375283 0.2686626404 0.2500000000 0.2039705874 10.4699517135 1.8013790993 9.1276858774 0.7365170950 0.2500000000 0.2003822350 0.0625905093 1.8013790993 6.8522853351 0.0052356557 0.2500000000 0.1501430195 6.9871263328 1.8013790993 6.1780505325 0.4915255872 0.2500000000 0.1356245390 0.0009699555 5.4041372978 4.2055965970 0.0005832870 0.7500000000 0.0921490427 7.1311566103 5.4041372978 3.6045239861 0.5013268906 0.7500000000 0.0792411866 3.3701318632 5.4041372978 1.2908998579 0.2368728427 0.7500000000 0.0284089265 10.8777304338 5.4041372978 1.2784887315 0.7641975918 0.7500000000 0.0284131399 9.8632123046 1.8013790993 33.5774507461 0.6968952588 0.2500000000 0.7360797614 5.7448521958 1.8013790993 34.9875808446 0.4077984656 0.2500000000 0.7668256955 10.3487979372 5.4041372978 36.3126829473 0.7313373596 0.7500000000 0.7960294126 3.6876006284 5.4041372978 36.4876345982 0.2634829050 0.7500000000 0.7996177650 -0.1421831513 5.4041372978 38.7869358244 -0.0052356557 0.7500000000 0.8498569805 7.1704260091 5.4041372978 39.4372699431 0.5084744128 0.7500000000 0.8643754610 -0.0805625975 1.8013790993 41.4336245625 -0.0005832870 0.2500000000 0.9078509573 7.0263957316 1.8013790993 42.0107964895 0.4986731094 0.2500000000 0.9207588134 10.7874204787 1.8013790993 44.3244206177 0.7631271573 0.2500000000 0.9715910735 3.2798219081 1.8013790993 44.3368317441 0.2358024082 0.2500000000 0.9715868601 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4413 0.0000 0.0002 14.2371 -0.0000 -0.0796 0.0000 0.8720 0.0000 -0.0000 7.2055 0.0000 0.0008 -0.0000 0.1377 -0.0239 -0.0000 45.6392 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.23717 a2= 7.20552 a3= 45.63929 a.u. a = 90.00000 b = 90.19611 g = 90.00000 deg. axis angle 19.20087 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4413 0.0000 0.0002 14.2371 -0.0000 -0.0796 0.0000 0.8720 0.0000 -0.0000 7.2055 0.0000 0.0008 -0.0000 0.1377 -0.0239 -0.0000 45.6392 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.294340037 5.404137298 12.037869729 0.000000000 2 8.412700146 5.404137298 10.627739631 0.000000000 3 3.808754405 1.801379099 9.302637528 0.000000000 4 10.469951714 1.801379099 9.127685877 0.000000000 5 0.062590509 1.801379099 6.852285335 0.000000000 6 6.987126333 1.801379099 6.178050533 0.000000000 7 0.000969955 5.404137298 4.205596597 0.000000000 8 7.131156610 5.404137298 3.604523986 0.000000000 9 3.370131863 5.404137298 1.290899858 0.000000000 10 10.877730434 5.404137298 1.278488732 0.000000000 11 9.863212305 1.801379099 33.577450746 0.000000000 12 5.744852196 1.801379099 34.987580845 0.000000000 13 10.348797937 5.404137298 36.312682947 0.000000000 14 3.687600628 5.404137298 36.487634598 0.000000000 15 -0.142183151 5.404137298 38.786935824 0.000000000 16 7.170426009 5.404137298 39.437269943 0.000000000 17 -0.080562597 1.801379099 41.433624562 0.000000000 18 7.026395732 1.801379099 42.010796489 0.000000000 19 10.787420479 1.801379099 44.324420618 0.000000000 20 3.279821908 1.801379099 44.336831744 0.000000000 === Symmetrized internal coordinates === 1 0.303104741 0.750000000 0.263920239 2 0.592201534 0.750000000 0.233174305 3 0.268662640 0.250000000 0.203970587 4 0.736517095 0.250000000 0.200382235 5 0.005235656 0.250000000 0.150143019 6 0.491525587 0.250000000 0.135624539 7 0.000583287 0.750000000 0.092149043 8 0.501326891 0.750000000 0.079241187 9 0.236872843 0.750000000 0.028408927 10 0.764197592 0.750000000 0.028413140 11 0.696895259 0.250000000 0.736079761 12 0.407798466 0.250000000 0.766825695 13 0.731337360 0.750000000 0.796029413 14 0.263482905 0.750000000 0.799617765 15 -0.005235656 0.750000000 0.849856981 16 0.508474413 0.750000000 0.864375461 17 -0.000583287 0.250000000 0.907850957 18 0.498673109 0.250000000 0.920758813 19 0.763127157 0.250000000 0.971591073 20 0.235802408 0.250000000 0.971586860 === Lattice parameters === a ,b ,c = 14.23716505 7.20551640 45.63929056 Bohr alpha,beta,gamma = 90.00000000 90.19610654 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 3.6028 0.0000 1.0000 0.0000 0.5000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 3.6028 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 59 KNXP,KNYP,KNZP = 19 10 59 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 59 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5077 40453 40453 !pwBS kgp_reduced = 40453 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40453 !kgp = 40453 !kgp_reduced = 40453 !|| ista_kngp, iend_kngp = 1, 2023, mp_kngp = 2023, kngp = 40453 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 787 n_rGpv = 19 10 59 mmdim = 38 20 118 !pwBS: g_list size = 38 20 118 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 174298688 173350592 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 170093952 172209280 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3270 0.0686 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1090 0.0686 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5091 5091 6235 !# JJT(=sum(iba)) = 10130 MEAN GRV = 3.99982066 !# pwbs kg_gamma = 0 ! iba( 1) = 5039, nbase( 5039, 1) = 6235 ! iba( 2) = 5091, nbase( 5091, 2) = 5731 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2023, mp_kgpm = 2023, kgpm = 40453 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5039 <> !|| ik = 2 iba( 2) = 5091 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002039317315 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2039317315D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40453 newldg = 13441 Ewald sum = 0.204116730739D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 14 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.86000 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 15 m_ES_Vnonlocal_W 0.04000 8 3 4 11 betar_dot_Psi 0.03600 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03200 42 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 16 evolve_WFs_in_subspace 0.01400 2 8 9 4 m_PP_local_part 0.01300 1 9 10 12 energy_eigen_values 0.01000 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00400 4 12 13 6 m_IS_structure_factor 0.00100 1 13 14 30 m_CD_wd_chgq 0.00100 1 14 <> ---- iteration(total, unitcell, ionic, elelctronic) = 6722 175 1 1 ---- TOTAL ENERGY FOR 6722 -TH ITER= -48.462356342927 edel = 0.301429D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.860658809712 HA= 213.825140483228 XC= -21.945800629552 LO= -513.629119166048 NL= 17.310157465075 EW= 204.116730738511 PC= 0.000000000000 EN= -0.000124043854 PHYSICALLY CORRECT ENERGY = -48.462294321000 ### Warning(4202): Number of <> = 859, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 6722) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05700 21.92 6 1 2 17 decide_correction_vector 0.05400 20.77 6 2 3 15 m_ES_Vnonlocal_W 0.04400 16.92 8 3 4 13 m_ES_WF_in_Rspace(1) 0.03900 15.00 54 4 5 20 prepare_Hloc_phi 0.03900 15.00 6 5 6 11 betar_dot_Psi 0.03000 11.54 10 6 7 8 m_XC_cal_potential 0.02300 8.85 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.38 2 8 9 22 m_CD_softpart 0.00800 3.08 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.31 6 10 Total cputime of ( 6722 )-th iteration 0.26000 / 1459.477 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6723 175 1 2 ---- TOTAL ENERGY FOR 6723 -TH ITER= -75.956812329716 edel = -0.274945D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.781828132648 HA= 299.526164931548 XC= -24.240307511667 LO= -608.864128838454 NL= 20.722900217697 EW= 204.116730738511 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 149, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6724 175 1 3 ---- TOTAL ENERGY FOR 6724 -TH ITER= -77.742945297108 edel = -0.178613D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.694428643165 HA= 297.437864697645 XC= -24.398953872373 LO= -606.271282599055 NL= 19.678267094998 EW= 204.116730738511 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6725 175 1 4 ---- TOTAL ENERGY FOR 6725 -TH ITER= -78.185646184830 edel = -0.442701D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.226520186738 HA= 294.105441059837 XC= -24.281995428182 LO= -602.269214672521 NL= 18.916871930788 EW= 204.116730738511 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6726 175 1 5 ---- TOTAL ENERGY FOR 6726 -TH ITER= -78.448427410664 edel = -0.262781D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.327226499104 HA= 289.614252308443 XC= -23.960140015684 LO= -596.189296591008 NL= 17.642799649971 EW= 204.116730738511 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6727 175 1 6 ---- TOTAL ENERGY FOR 6727 -TH ITER= -78.471603540797 edel = -0.231761D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.323974625236 HA= 289.112878427134 XC= -23.956197440820 LO= -595.667292484937 NL= 17.598302594078 EW= 204.116730738511 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6728 175 1 7 ---- TOTAL ENERGY FOR 6728 -TH ITER= -78.516751261811 edel = -0.451477D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.304803942713 HA= 287.461423383126 XC= -23.949752390602 LO= -593.942180405965 NL= 17.492223470406 EW= 204.116730738511 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6729 175 1 8 ---- TOTAL ENERGY FOR 6729 -TH ITER= -78.534199135628 edel = -0.174479D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.257263878325 HA= 286.691342447799 XC= -23.932247896275 LO= -593.113939482018 NL= 17.446651178030 EW= 204.116730738511 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 239, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6730 175 1 9 ---- TOTAL ENERGY FOR 6730 -TH ITER= -78.578760220339 edel = -0.445611D-01 : SOLVER = SUBMAT + RMM3 KI= 30.176937594140 HA= 283.907733674410 XC= -23.901162271959 LO= -590.299654731319 NL= 17.420654775877 EW= 204.116730738511 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1020, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 6730) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04300 26.88 8 1 2 11 betar_dot_Psi 0.03000 18.75 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02500 15.63 36 3 4 8 m_XC_cal_potential 0.02400 15.00 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.12 2 5 6 22 m_CD_softpart 0.00700 4.38 1 6 7 12 energy_eigen_values 0.00500 3.12 2 7 8 10 modified_gram_schmidt 0.00200 1.25 2 8 9 25 m_CD_mix_pulay 0.00100 0.62 1 9 Total cputime of ( 6730 )-th iteration 0.16000 / 1461.462 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6731 175 1 10 ---- TOTAL ENERGY FOR 6731 -TH ITER= -78.591100203046 edel = -0.123400D-01 : SOLVER = SUBMAT + RMM3 KI= 30.131549106357 HA= 282.572032077264 XC= -23.884627434324 LO= -588.927657781256 NL= 17.400873090402 EW= 204.116730738511 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 71, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6732 175 1 11 ---- TOTAL ENERGY FOR 6732 -TH ITER= -78.590874168903 edel = 0.226034D-03 : SOLVER = SUBMAT + RMM3 KI= 30.141482941447 HA= 282.885255570163 XC= -23.887835408639 LO= -589.256311964795 NL= 17.409803954410 EW= 204.116730738511 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2601, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6733 175 1 12 ---- TOTAL ENERGY FOR 6733 -TH ITER= -78.596092501980 edel = -0.521833D-02 : SOLVER = SUBMAT + RMM3 KI= 30.127687993781 HA= 281.978089007318 XC= -23.882094370889 LO= -588.346018524816 NL= 17.409512654116 EW= 204.116730738511 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4074, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6734 175 1 13 ---- TOTAL ENERGY FOR 6734 -TH ITER= -78.603748066038 edel = -0.765556D-02 : SOLVER = SUBMAT + RMM3 KI= 30.083517453522 HA= 280.422657631018 XC= -23.864482390564 LO= -586.755769240431 NL= 17.393597741906 EW= 204.116730738511 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4207, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6735 175 1 14 ---- TOTAL ENERGY FOR 6735 -TH ITER= -78.604571577553 edel = -0.823512D-03 : SOLVER = SUBMAT + RMM3 KI= 30.055594302348 HA= 279.638627461944 XC= -23.853076928746 LO= -585.939171336644 NL= 17.376724185034 EW= 204.116730738511 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2897, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6736 175 1 15 ---- TOTAL ENERGY FOR 6736 -TH ITER= -78.604985669844 edel = -0.414092D-03 : SOLVER = SUBMAT + RMM3 KI= 30.045145658783 HA= 279.721473587086 XC= -23.849334076772 LO= -586.008046726985 NL= 17.369045149533 EW= 204.116730738511 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2350, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6737 175 1 16 ---- TOTAL ENERGY FOR 6737 -TH ITER= -78.605016766219 edel = -0.310964D-04 : SOLVER = SUBMAT + RMM3 KI= 30.040735986105 HA= 279.729747519575 XC= -23.847981538577 LO= -586.012852886630 NL= 17.368603414797 EW= 204.116730738511 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6738 175 1 17 ---- TOTAL ENERGY FOR 6738 -TH ITER= -78.605091123442 edel = -0.743572D-04 : SOLVER = SUBMAT + RMM3 KI= 30.048909825054 HA= 280.065372468014 XC= -23.851679066590 LO= -586.357313660048 NL= 17.372888571617 EW= 204.116730738511 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6739 175 1 18 ---- TOTAL ENERGY FOR 6739 -TH ITER= -78.605102553142 edel = -0.114297D-04 : SOLVER = SUBMAT + RMM3 KI= 30.046898686016 HA= 280.051065145169 XC= -23.850840879720 LO= -586.340174115664 NL= 17.371217872547 EW= 204.116730738511 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6740 175 1 19 ---- TOTAL ENERGY FOR 6740 -TH ITER= -78.605205036191 edel = -0.102483D-03 : SOLVER = SUBMAT + RMM3 KI= 30.043646639746 HA= 279.927810343152 XC= -23.849445460256 LO= -586.214730020093 NL= 17.370782722748 EW= 204.116730738511 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6741 175 1 20 ---- TOTAL ENERGY FOR 6741 -TH ITER= -78.605226838544 edel = -0.218024D-04 : SOLVER = SUBMAT + RMM3 KI= 30.041027749967 HA= 279.828019593359 XC= -23.848374241822 LO= -586.112025525197 NL= 17.369394846638 EW= 204.116730738511 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6742 175 1 21 ---- TOTAL ENERGY FOR 6742 -TH ITER= -78.605228329279 edel = -0.149074D-05 : SOLVER = SUBMAT + RMM3 KI= 30.040741048186 HA= 279.798076967997 XC= -23.848262149602 LO= -586.082014138744 NL= 17.369499204372 EW= 204.116730738511 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6743 175 1 22 ---- TOTAL ENERGY FOR 6743 -TH ITER= -78.605228135529 edel = 0.193750D-06 : SOLVER = SUBMAT + RMM3 KI= 30.040506607354 HA= 279.788024748214 XC= -23.848151015565 LO= -586.071734092562 NL= 17.369394878519 EW= 204.116730738511 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6744 175 1 23 ---- TOTAL ENERGY FOR 6744 -TH ITER= -78.605229626616 edel = -0.149109D-05 : SOLVER = SUBMAT + RMM3 KI= 30.040860224423 HA= 279.799275492416 XC= -23.848298801623 LO= -586.083393501138 NL= 17.369596220794 EW= 204.116730738511 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6745 175 1 24 ---- TOTAL ENERGY FOR 6745 -TH ITER= -78.605230293832 edel = -0.667217D-06 : SOLVER = SUBMAT + RMM3 KI= 30.041127924980 HA= 279.808436816558 XC= -23.848401616973 LO= -586.092900873732 NL= 17.369776716822 EW= 204.116730738511 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6746 175 1 25 ---- TOTAL ENERGY FOR 6746 -TH ITER= -78.605230515026 edel = -0.221194D-06 : SOLVER = SUBMAT + RMM3 KI= 30.041235229128 HA= 279.814608473562 XC= -23.848445275423 LO= -586.099197395407 NL= 17.369837714601 EW= 204.116730738511 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6747 175 1 26 ---- TOTAL ENERGY FOR 6747 -TH ITER= -78.605230561371 edel = -0.463448D-07 : SOLVER = SUBMAT + RMM3 KI= 30.041235845843 HA= 279.819112328033 XC= -23.848444773161 LO= -586.103673825320 NL= 17.369809124722 EW= 204.116730738511 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6748 175 1 27 ---- TOTAL ENERGY FOR 6748 -TH ITER= -78.605230600796 edel = -0.394248D-07 : SOLVER = SUBMAT + RMM3 KI= 30.041185458280 HA= 279.818326941684 XC= -23.848425576004 LO= -586.102814943597 NL= 17.369766780330 EW= 204.116730738511 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6749 175 1 28 ---- TOTAL ENERGY FOR 6749 -TH ITER= -78.605230603995 edel = -0.319901D-08 : SOLVER = SUBMAT + RMM3 KI= 30.041195843985 HA= 279.818724381045 XC= -23.848430305352 LO= -586.103221221178 NL= 17.369769958993 EW= 204.116730738511 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6750 175 1 29 ---- TOTAL ENERGY FOR 6750 -TH ITER= -78.605230637841 edel = -0.338461D-07 : SOLVER = SUBMAT + RMM3 KI= 30.041148643193 HA= 279.816227780870 XC= -23.848411129876 LO= -586.100685628560 NL= 17.369758958022 EW= 204.116730738511 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6751 175 1 30 ---- TOTAL ENERGY FOR 6751 -TH ITER= -78.605230644565 edel = -0.672377D-08 : SOLVER = SUBMAT + RMM3 KI= 30.041151041403 HA= 279.816307546463 XC= -23.848411549412 LO= -586.100768526837 NL= 17.369760105305 EW= 204.116730738511 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6752 175 1 31 ---- TOTAL ENERGY FOR 6752 -TH ITER= -78.605230648131 edel = -0.356610D-08 : SOLVER = SUBMAT + RMM3 KI= 30.041149461967 HA= 279.816408379181 XC= -23.848410698939 LO= -586.100868066568 NL= 17.369759537717 EW= 204.116730738511 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6753 175 1 32 ---- TOTAL ENERGY FOR 6753 -TH ITER= -78.605230649529 edel = -0.139794D-08 : SOLVER = SUBMAT + RMM3 KI= 30.041149102049 HA= 279.816384062632 XC= -23.848410413142 LO= -586.100842376680 NL= 17.369758237101 EW= 204.116730738511 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1398D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.953450925123D-03 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 6753 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.294340 5.404137 12.037870 -0.000068 0.000000 0.000951 0.000953 !forc 2 11 9.863212 1.801379 33.577451 0.000068 0.000000 -0.000951 0.000953 !forc 3 2 8.412700 5.404137 10.627740 -0.000041 0.000000 0.000823 0.000824 !forc 4 12 5.744852 1.801379 34.987581 0.000041 0.000000 -0.000823 0.000824 !forc 5 3 3.808754 1.801379 9.302638 0.000056 0.000000 0.000709 0.000711 !forc 6 13 10.348798 5.404137 36.312683 -0.000056 0.000000 -0.000709 0.000711 !forc 7 4 10.469952 1.801379 9.127686 -0.000006 0.000000 0.000687 0.000687 !forc 8 14 3.687601 5.404137 36.487635 0.000006 0.000000 -0.000687 0.000687 !forc 9 5 0.062591 1.801379 6.852285 0.000028 0.000000 0.000530 0.000531 !forc 10 15 -0.142183 5.404137 38.786936 -0.000028 0.000000 -0.000530 0.000531 STRESS TENSOR KI 0.0042512615 0.0000000000 0.0000093016 0.0000000000 0.0042621820 0.0000000000 0.0000093016 0.0000000000 0.0043193607 STRESS TENSOR G1 -0.0004217977 -0.0000000000 -0.0000045130 -0.0000000000 -0.0004201092 0.0000000000 -0.0000045130 0.0000000000 -0.0004318765 STRESS TENSOR G2 0.0002989055 0.0000000000 0.0000029928 0.0000000000 0.0002988159 -0.0000000000 0.0000029928 -0.0000000000 0.0003049846 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014376395 0.0000000000 0.0000000000 0.0000000000 -0.0014376395 0.0000000000 0.0000000000 0.0000000000 -0.0014376395 STRESS TENSOR XC -0.0015605317 -0.0000000000 -0.0000015202 -0.0000000000 -0.0015589328 0.0000000000 -0.0000015202 0.0000000000 -0.0015645314 STRESS TENSOR LO -0.1207497853 0.0000000000 0.0011002354 0.0000000000 -0.1226713682 0.0000000000 0.0011002354 0.0000000000 0.1163253176 STRESS TENSOR HA 0.0582518060 -0.0000000000 -0.0003677500 -0.0000000000 0.0590550169 -0.0000000000 -0.0003677500 -0.0000000000 -0.0575417071 STRESS TENSOR NL 0.0052034228 -0.0000000000 -0.0000525120 -0.0000000000 0.0052066046 0.0000000000 -0.0000525120 0.0000000000 0.0051732155 STRESS TENSOR EW 0.0546052036 -0.0000000000 -0.0006876754 -0.0000000000 0.0557050794 -0.0000000000 -0.0006876754 -0.0000000000 -0.0667135815 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000013770 0.0000000000 0.0000000794 0.0000000000 -0.0000014182 -0.0000000000 0.0000000794 -0.0000000000 -0.0000019262 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000013770 0.0000000000 0.0000000794 0.0000000000 -0.0000014182 -0.0000000000 0.0000000794 -0.0000000000 -0.0000019262 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.29434004 5.40413730 12.03786973 0.3031047 0.7500000 0.2639202 !ion 2 8.41270015 5.40413730 10.62773963 0.5922015 0.7500000 0.2331743 !ion 3 3.80875440 1.80137910 9.30263753 0.2686626 0.2500000 0.2039706 !ion 4 10.46995171 1.80137910 9.12768588 0.7365171 0.2500000 0.2003822 !ion 5 0.06259051 1.80137910 6.85228534 0.0052357 0.2500000 0.1501430 !ion 6 6.98712633 1.80137910 6.17805053 0.4915256 0.2500000 0.1356245 !ion 7 0.00096996 5.40413730 4.20559660 0.0005833 0.7500000 0.0921490 !ion 8 7.13115661 5.40413730 3.60452399 0.5013269 0.7500000 0.0792412 !ion 9 3.37013186 5.40413730 1.29089986 0.2368728 0.7500000 0.0284089 !ion 10 10.87773043 5.40413730 1.27848873 0.7641976 0.7500000 0.0284131 !ion 11 9.86321230 1.80137910 33.57745075 0.6968953 0.2500000 0.7360798 !ion 12 5.74485220 1.80137910 34.98758084 0.4077985 0.2500000 0.7668257 !ion 13 10.34879794 5.40413730 36.31268295 0.7313374 0.7500000 0.7960294 !ion 14 3.68760063 5.40413730 36.48763460 0.2634829 0.7500000 0.7996178 !ion 15 -0.14218315 5.40413730 38.78693582 -0.0052357 0.7500000 0.8498570 !ion 16 7.17042601 5.40413730 39.43726994 0.5084744 0.7500000 0.8643755 !ion 17 -0.08056260 1.80137910 41.43362456 -0.0005833 0.2500000 0.9078510 !ion 18 7.02639573 1.80137910 42.01079649 0.4986731 0.2500000 0.9207588 !ion 19 10.78742048 1.80137910 44.32442062 0.7631272 0.2500000 0.9715911 !ion 20 3.27982191 1.80137910 44.33683174 0.2358024 0.2500000 0.9715869 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05488058 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.007373 0.018187 0.025217 0.072412 0.083769 0.100229 ik = 2 0.031205 0.044093 0.050709 0.099978 0.101280 0.131464 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07400 3 1 2 15 m_ES_Vnonlocal_W 0.04200 8 2 3 11 betar_dot_Psi 0.03000 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02800 36 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01300 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00600 2 8 9 25 m_CD_mix_pulay 0.00200 1 9 10 10 modified_gram_schmidt 0.00200 2 10 11 23 m_CD_hardpart 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303105 0.750000 0.263920 4.2943 5.4041 12.0379 1 1 1 !** 2 0.592202 0.750000 0.233174 8.4127 5.4041 10.6277 1 1 1 !** 3 0.268663 0.250000 0.203971 3.8088 1.8014 9.3026 1 1 1 !** 4 0.736517 0.250000 0.200382 10.4700 1.8014 9.1277 1 1 1 !** 5 0.005236 0.250000 0.150143 0.0626 1.8014 6.8523 1 1 1 !** 6 0.491526 0.250000 0.135625 6.9871 1.8014 6.1781 1 1 1 !** 7 0.000583 0.750000 0.092149 0.0010 5.4041 4.2056 1 1 1 !** 8 0.501327 0.750000 0.079241 7.1312 5.4041 3.6045 1 1 1 !** 9 0.236873 0.750000 0.028409 3.3701 5.4041 1.2909 1 1 1 !** 10 0.764198 0.750000 0.028413 10.8777 5.4041 1.2785 1 1 1 !** 11 0.696895 0.250000 0.736080 9.8632 1.8014 33.5775 1 1 1 !** 12 0.407798 0.250000 0.766826 5.7449 1.8014 34.9876 1 1 1 !** 13 0.731337 0.750000 0.796029 10.3488 5.4041 36.3127 1 1 1 !** 14 0.263483 0.750000 0.799618 3.6876 5.4041 36.4876 1 1 1 !** 15 -0.005236 0.750000 0.849857 -0.1422 5.4041 38.7869 1 1 1 !** 16 0.508474 0.750000 0.864375 7.1704 5.4041 39.4373 1 1 1 !** 17 -0.000583 0.250000 0.907851 -0.0806 1.8014 41.4336 1 1 1 !** 18 0.498673 0.250000 0.920759 7.0264 1.8014 42.0108 1 1 1 !** 19 0.763127 0.250000 0.971591 10.7874 1.8014 44.3244 1 1 1 !** 20 0.235802 0.250000 0.971587 3.2798 1.8014 44.3368 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2371449839 -0.0000000000 -0.0239006839 b_vector -0.0000000000 7.2055163971 -0.0000000000 c_vector -0.0795926420 0.0000000000 45.6392211595 -- stress tensor obtained from iteration_unit_cell 175 -- 0.0000013770 0.0000000000 0.0000000794 0.0000000000 -0.0000014182 -0.0000000000 0.0000000794 -0.0000000000 -0.0000019262 -- current cps and pos -- 4.2943400373 5.4041372978 12.0378697295 0.3031047412 0.7500000000 0.2639202386 8.4127001461 5.4041372978 10.6277396310 0.5922015344 0.7500000000 0.2331743045 3.8087544047 1.8013790993 9.3026375283 0.2686626404 0.2500000000 0.2039705874 10.4699517135 1.8013790993 9.1276858774 0.7365170950 0.2500000000 0.2003822350 0.0625905093 1.8013790993 6.8522853351 0.0052356557 0.2500000000 0.1501430195 6.9871263328 1.8013790993 6.1780505325 0.4915255872 0.2500000000 0.1356245390 0.0009699555 5.4041372978 4.2055965970 0.0005832870 0.7500000000 0.0921490427 7.1311566103 5.4041372978 3.6045239861 0.5013268906 0.7500000000 0.0792411866 3.3701318632 5.4041372978 1.2908998579 0.2368728427 0.7500000000 0.0284089265 10.8777304338 5.4041372978 1.2784887315 0.7641975918 0.7500000000 0.0284131399 9.8632123046 1.8013790993 33.5774507461 0.6968952588 0.2500000000 0.7360797614 5.7448521958 1.8013790993 34.9875808446 0.4077984656 0.2500000000 0.7668256955 10.3487979372 5.4041372978 36.3126829473 0.7313373596 0.7500000000 0.7960294126 3.6876006284 5.4041372978 36.4876345982 0.2634829050 0.7500000000 0.7996177650 -0.1421831513 5.4041372978 38.7869358244 -0.0052356557 0.7500000000 0.8498569805 7.1704260091 5.4041372978 39.4372699431 0.5084744128 0.7500000000 0.8643754610 -0.0805625975 1.8013790993 41.4336245625 -0.0005832870 0.2500000000 0.9078509573 7.0263957316 1.8013790993 42.0107964895 0.4986731094 0.2500000000 0.9207588134 10.7874204787 1.8013790993 44.3244206177 0.7631271573 0.2500000000 0.9715910735 3.2798219081 1.8013790993 44.3368317441 0.2358024082 0.2500000000 0.9715868601 -- max. stress : 0.0000019262 -- -- force acting on the unit cell -- a_vector 0.0000196023 0.0000000000 0.0000011762 b_vector -0.0000000000 -0.0000102190 0.0000000000 c_vector 0.0000035134 -0.0000000000 -0.0000879159 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0019602270 0.0000000000 0.0001176228 b_vector -0.0000000000 -0.0010218982 0.0000000000 c_vector 0.0003513392 -0.0000000000 -0.0087915852 max: 0.0087915852 the estimated force acting on the cell seems to be very large; update will be done by the steepest-descent method -- new lattice -- a_vector 14.2371645861 -0.0000000000 -0.0238995077 b_vector -0.0000000000 7.2055061781 -0.0000000000 c_vector -0.0795891286 0.0000000000 45.6391332437 -- new cps and pos -- 4.2943469061 5.4041296336 12.0378468832 0.3031047412 0.7500000000 0.2639202386 8.4127125738 5.4041296336 10.6277198279 0.5922015344 0.7500000000 0.2331743045 3.8087603877 1.8013765445 9.3026199120 0.2686626404 0.2500000000 0.2039705874 10.4699668550 1.8013765445 9.1276691269 0.7365170950 0.2500000000 0.2003822350 0.0625911394 1.8013765445 6.8522721413 0.0052356557 0.2500000000 0.1501430195 6.9871364443 1.8013765445 6.1780391871 0.4915255872 0.2500000000 0.1356245390 0.0009702907 5.4041296336 4.2055884964 0.0005832870 0.7500000000 0.0921490427 7.1311667158 5.4041296336 3.6045176092 0.5013268906 0.7500000000 0.0792411866 3.3701366063 5.4041296336 1.2908976389 0.2368728427 0.7500000000 0.0284089265 10.8777455136 5.4041296336 1.2784871324 0.7641975918 0.7500000000 0.0284131399 9.8632285515 1.8013765445 33.5773868528 0.6968952588 0.2500000000 0.7360797614 5.7448628837 1.8013765445 34.9875139081 0.4077984656 0.2500000000 0.7668256955 10.3488150698 5.4041296336 36.3126138239 0.7313373596 0.7500000000 0.7960294126 3.6876086026 5.4041296336 36.4875646091 0.2634829050 0.7500000000 0.7996177650 -0.1421802680 5.4041296336 38.7868611024 -0.0052356557 0.7500000000 0.8498569805 7.1704390133 5.4041296336 39.4371945489 0.5084744128 0.7500000000 0.8643754610 -0.0805594193 1.8013765445 41.4335447473 -0.0005832870 0.2500000000 0.9078509573 7.0264087417 1.8013765445 42.0107161267 0.4986731094 0.2500000000 0.9207588134 10.7874388513 1.8013765445 44.3243360971 0.7631271573 0.2500000000 0.9715910735 3.2798299440 1.8013765445 44.3367466035 0.2358024082 0.2500000000 0.9715868601 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4413 0.0000 0.0002 14.2372 -0.0000 -0.0796 0.0000 0.8720 0.0000 -0.0000 7.2055 0.0000 0.0008 -0.0000 0.1377 -0.0239 -0.0000 45.6391 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.23718 a2= 7.20551 a3= 45.63920 a.u. a = 90.00000 b = 90.19610 g = 90.00000 deg. axis angle 19.20092 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4413 0.0000 0.0002 14.2372 -0.0000 -0.0796 0.0000 0.8720 0.0000 -0.0000 7.2055 0.0000 0.0008 -0.0000 0.1377 -0.0239 -0.0000 45.6391 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.294346906 5.404129634 12.037846883 0.000000000 2 8.412712574 5.404129634 10.627719828 0.000000000 3 3.808760388 1.801376545 9.302619912 0.000000000 4 10.469966855 1.801376545 9.127669127 0.000000000 5 0.062591139 1.801376545 6.852272141 0.000000000 6 6.987136444 1.801376545 6.178039187 0.000000000 7 0.000970291 5.404129634 4.205588496 0.000000000 8 7.131166716 5.404129634 3.604517609 0.000000000 9 3.370136606 5.404129634 1.290897639 0.000000000 10 10.877745514 5.404129634 1.278487132 0.000000000 11 9.863228551 1.801376545 33.577386853 0.000000000 12 5.744862884 1.801376545 34.987513908 0.000000000 13 10.348815070 5.404129634 36.312613824 0.000000000 14 3.687608603 5.404129634 36.487564609 0.000000000 15 -0.142180268 5.404129634 38.786861102 0.000000000 16 7.170439013 5.404129634 39.437194549 0.000000000 17 -0.080559419 1.801376545 41.433544747 0.000000000 18 7.026408742 1.801376545 42.010716127 0.000000000 19 10.787438851 1.801376545 44.324336097 0.000000000 20 3.279829944 1.801376545 44.336746604 0.000000000 === Symmetrized internal coordinates === 1 0.303104741 0.750000000 0.263920239 2 0.592201534 0.750000000 0.233174305 3 0.268662640 0.250000000 0.203970587 4 0.736517095 0.250000000 0.200382235 5 0.005235656 0.250000000 0.150143019 6 0.491525587 0.250000000 0.135624539 7 0.000583287 0.750000000 0.092149043 8 0.501326891 0.750000000 0.079241187 9 0.236872843 0.750000000 0.028408927 10 0.764197592 0.750000000 0.028413140 11 0.696895259 0.250000000 0.736079761 12 0.407798466 0.250000000 0.766825695 13 0.731337360 0.750000000 0.796029413 14 0.263482905 0.750000000 0.799617765 15 -0.005235656 0.750000000 0.849856981 16 0.508474413 0.750000000 0.864375461 17 -0.000583287 0.250000000 0.907850957 18 0.498673109 0.250000000 0.920758813 19 0.763127157 0.250000000 0.971591073 20 0.235802408 0.250000000 0.971586860 === Lattice parameters === a ,b ,c = 14.23718465 7.20550618 45.63920264 Bohr alpha,beta,gamma = 90.00000000 90.19609745 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 3.6028 0.0000 1.0000 0.0000 0.5000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 3.6028 -0.0000 -1.0000 -0.0000 0.5000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 59 KNXP,KNYP,KNZP = 19 10 59 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 59 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5077 40453 40453 !pwBS kgp_reduced = 40453 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40453 !kgp = 40453 !kgp_reduced = 40453 !|| ista_kngp, iend_kngp = 1, 2023, mp_kngp = 2023, kngp = 40453 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 787 n_rGpv = 19 10 59 mmdim = 38 20 118 !pwBS: g_list size = 38 20 118 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 165190592 170919552 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 131306496 145770240 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3270 0.0686 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1090 0.0686 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5091 5091 6235 !# JJT(=sum(iba)) = 10130 MEAN GRV = 3.99982629 !# pwbs kg_gamma = 0 ! iba( 1) = 5039, nbase( 5039, 1) = 6235 ! iba( 2) = 5091, nbase( 5091, 2) = 5731 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2023, mp_kgpm = 2023, kgpm = 40453 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5039 <> !|| ik = 2 iba( 2) = 5091 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002039321327 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2039321327D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40453 newldg = 13441 Ewald sum = 0.204116147457D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 16 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.85800 1 1 2 8 m_XC_cal_potential 0.08600 4 2 3 15 m_ES_Vnonlocal_W 0.04200 8 3 4 11 betar_dot_Psi 0.03400 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03300 42 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 4 m_PP_local_part 0.01400 1 8 9 16 evolve_WFs_in_subspace 0.01300 2 9 10 12 energy_eigen_values 0.01200 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00600 4 12 13 25 m_CD_mix_pulay 0.00200 1 13 14 6 m_IS_structure_factor 0.00100 1 14 15 23 m_CD_hardpart 0.00100 1 15 16 30 m_CD_wd_chgq 0.00100 1 16 <> ---- iteration(total, unitcell, ionic, elelctronic) = 6754 176 1 1 ---- TOTAL ENERGY FOR 6754 -TH ITER= -48.465646083487 edel = 0.301396D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.861148072416 HA= 213.881010094852 XC= -21.946170116891 LO= -513.688796818848 NL= 17.311219692044 EW= 204.116147456708 PC= 0.000000000000 EN= -0.000204463768 PHYSICALLY CORRECT ENERGY = -48.465543851603 ### Warning(4202): Number of <> = 866, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 6754) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06200 23.94 6 1 2 17 decide_correction_vector 0.05600 21.62 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.22 54 3 4 20 prepare_Hloc_phi 0.03900 15.06 6 4 5 15 m_ES_Vnonlocal_W 0.03700 14.29 8 5 6 11 betar_dot_Psi 0.02300 8.88 10 6 7 8 m_XC_cal_potential 0.02300 8.88 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.79 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01000 3.86 6 9 10 22 m_CD_softpart 0.00800 3.09 1 10 Total cputime of ( 6754 )-th iteration 0.25900 / 1466.506 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6755 176 1 2 ---- TOTAL ENERGY FOR 6755 -TH ITER= -75.959510213331 edel = -0.274939D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.780225107326 HA= 299.484780312599 XC= -24.239525459092 LO= -608.824653820161 NL= 20.723516189289 EW= 204.116147456708 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 155, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 6755) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.07200 26.47 6 1 2 17 decide_correction_vector 0.06200 22.79 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04000 14.71 54 3 4 20 prepare_Hloc_phi 0.03800 13.97 6 4 5 15 m_ES_Vnonlocal_W 0.03400 12.50 8 5 6 11 betar_dot_Psi 0.02300 8.46 10 6 7 8 m_XC_cal_potential 0.02200 8.09 2 7 8 19 m_ES_orthogonal_phi_to_WFs 0.01700 6.25 6 8 9 16 evolve_WFs_in_subspace 0.01500 5.51 2 9 10 22 m_CD_softpart 0.00800 2.94 1 10 Total cputime of ( 6755 )-th iteration 0.27200 / 1466.779 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6756 176 1 3 ---- TOTAL ENERGY FOR 6756 -TH ITER= -77.742643506661 edel = -0.178313D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.694666453518 HA= 297.439060122051 XC= -24.398927946755 LO= -606.271843551287 NL= 19.678253959103 EW= 204.116147456708 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 6756) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06400 24.52 6 1 2 17 decide_correction_vector 0.05600 21.46 6 2 3 13 m_ES_WF_in_Rspace(1) 0.03800 14.56 54 3 4 20 prepare_Hloc_phi 0.03800 14.56 6 4 5 15 m_ES_Vnonlocal_W 0.03700 14.18 8 5 6 8 m_XC_cal_potential 0.02300 8.81 2 6 7 11 betar_dot_Psi 0.02200 8.43 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.75 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.60 6 9 10 22 m_CD_softpart 0.00800 3.07 1 10 Total cputime of ( 6756 )-th iteration 0.26100 / 1467.039 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6757 176 1 4 ---- TOTAL ENERGY FOR 6757 -TH ITER= -78.185447479551 edel = -0.442804D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.226705400436 HA= 294.107990057789 XC= -24.282031855196 LO= -602.271230545698 NL= 18.916972006410 EW= 204.116147456708 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6758 176 1 5 ---- TOTAL ENERGY FOR 6758 -TH ITER= -78.448464299934 edel = -0.263017D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.327164094897 HA= 289.612084634177 XC= -23.960113408506 LO= -596.186443291428 NL= 17.642696214218 EW= 204.116147456708 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6759 176 1 6 ---- TOTAL ENERGY FOR 6759 -TH ITER= -78.471617082575 edel = -0.231528D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.324067204972 HA= 289.111968979474 XC= -23.956228393635 LO= -595.665929814240 NL= 17.598357484145 EW= 204.116147456708 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6760 176 1 7 ---- TOTAL ENERGY FOR 6760 -TH ITER= -78.516821224288 edel = -0.452041D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.304527676068 HA= 287.457959004855 XC= -23.949656864794 LO= -593.937793617158 NL= 17.491995120034 EW= 204.116147456708 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6761 176 1 8 ---- TOTAL ENERGY FOR 6761 -TH ITER= -78.534311596513 edel = -0.174904D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.256846837486 HA= 286.685305792296 XC= -23.932103441713 LO= -593.106828065141 NL= 17.446319823852 EW= 204.116147456708 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 243, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6762 176 1 9 ---- TOTAL ENERGY FOR 6762 -TH ITER= -78.578824362067 edel = -0.445128D-01 : SOLVER = SUBMAT + RMM3 KI= 30.176819761698 HA= 283.902194420340 XC= -23.901121562049 LO= -590.293454511247 NL= 17.420590072482 EW= 204.116147456708 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1020, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 6762) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03400 21.25 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02500 15.63 36 2 3 11 betar_dot_Psi 0.02300 14.38 10 3 4 8 m_XC_cal_potential 0.02300 14.37 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.38 2 5 6 10 modified_gram_schmidt 0.01300 8.12 2 6 7 22 m_CD_softpart 0.00700 4.38 1 7 8 12 energy_eigen_values 0.00500 3.12 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 10 25 m_CD_mix_pulay 0.00100 0.62 1 10 Total cputime of ( 6762 )-th iteration 0.16000 / 1468.496 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6763 176 1 10 ---- TOTAL ENERGY FOR 6763 -TH ITER= -78.591134677551 edel = -0.123103D-01 : SOLVER = SUBMAT + RMM3 KI= 30.131638693328 HA= 282.569577283387 XC= -23.884661897917 LO= -588.924772475928 NL= 17.400936262871 EW= 204.116147456708 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 75, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6764 176 1 11 ---- TOTAL ENERGY FOR 6764 -TH ITER= -78.590907816864 edel = 0.226861D-03 : SOLVER = SUBMAT + RMM3 KI= 30.141379490644 HA= 282.880727955260 XC= -23.887793377717 LO= -589.251115947590 NL= 17.409746605831 EW= 204.116147456708 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2605, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6765 176 1 12 ---- TOTAL ENERGY FOR 6765 -TH ITER= -78.596122258381 edel = -0.521444D-02 : SOLVER = SUBMAT + RMM3 KI= 30.127561249992 HA= 281.974190402325 XC= -23.882047683531 LO= -588.341446314029 NL= 17.409472630154 EW= 204.116147456708 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4083, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6766 176 1 13 ---- TOTAL ENERGY FOR 6766 -TH ITER= -78.603763999970 edel = -0.764174D-02 : SOLVER = SUBMAT + RMM3 KI= 30.083232120446 HA= 280.414491526054 XC= -23.864368400608 LO= -586.746714061804 NL= 17.393447359234 EW= 204.116147456708 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4203, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6767 176 1 14 ---- TOTAL ENERGY FOR 6767 -TH ITER= -78.604574484099 edel = -0.810484D-03 : SOLVER = SUBMAT + RMM3 KI= 30.055410484107 HA= 279.636971429998 XC= -23.853011890325 LO= -585.936681215939 NL= 17.376589251351 EW= 204.116147456708 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2883, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6768 176 1 15 ---- TOTAL ENERGY FOR 6768 -TH ITER= -78.604989154696 edel = -0.414671D-03 : SOLVER = SUBMAT + RMM3 KI= 30.045261239895 HA= 279.723801818042 XC= -23.849380384426 LO= -586.009930482062 NL= 17.369111197147 EW= 204.116147456708 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2333, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6769 176 1 16 ---- TOTAL ENERGY FOR 6769 -TH ITER= -78.605019373912 edel = -0.302192D-04 : SOLVER = SUBMAT + RMM3 KI= 30.040835048960 HA= 279.730223702091 XC= -23.848019355197 LO= -586.012855553224 NL= 17.368649326750 EW= 204.116147456708 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6770 176 1 17 ---- TOTAL ENERGY FOR 6770 -TH ITER= -78.605091479211 edel = -0.721053D-04 : SOLVER = SUBMAT + RMM3 KI= 30.048958985139 HA= 280.065006769404 XC= -23.851698351470 LO= -586.356433679246 NL= 17.372927340253 EW= 204.116147456708 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6771 176 1 18 ---- TOTAL ENERGY FOR 6771 -TH ITER= -78.605103214252 edel = -0.117350D-04 : SOLVER = SUBMAT + RMM3 KI= 30.046911165677 HA= 280.050106265189 XC= -23.850846221705 LO= -586.338639897812 NL= 17.371218017690 EW= 204.116147456708 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6772 176 1 19 ---- TOTAL ENERGY FOR 6772 -TH ITER= -78.605204759206 edel = -0.101545D-03 : SOLVER = SUBMAT + RMM3 KI= 30.043692973140 HA= 279.928127717206 XC= -23.849464556550 LO= -586.214508642014 NL= 17.370800292304 EW= 204.116147456708 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6773 176 1 20 ---- TOTAL ENERGY FOR 6773 -TH ITER= -78.605226860927 edel = -0.221017D-04 : SOLVER = SUBMAT + RMM3 KI= 30.041058417658 HA= 279.827798367658 XC= -23.848386336694 LO= -586.111248820411 NL= 17.369404054154 EW= 204.116147456708 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6774 176 1 21 ---- TOTAL ENERGY FOR 6774 -TH ITER= -78.605228369555 edel = -0.150863D-05 : SOLVER = SUBMAT + RMM3 KI= 30.040762287663 HA= 279.797545302512 XC= -23.848270963287 LO= -586.080912461011 NL= 17.369500007859 EW= 204.116147456708 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6775 176 1 22 ---- TOTAL ENERGY FOR 6775 -TH ITER= -78.605228172689 edel = 0.196866D-06 : SOLVER = SUBMAT + RMM3 KI= 30.040532714927 HA= 279.787469130179 XC= -23.848161470217 LO= -586.070615701594 NL= 17.369399697308 EW= 204.116147456708 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6776 176 1 23 ---- TOTAL ENERGY FOR 6776 -TH ITER= -78.605229650184 edel = -0.147749D-05 : SOLVER = SUBMAT + RMM3 KI= 30.040881058993 HA= 279.798529976197 XC= -23.848307078786 LO= -586.082080390613 NL= 17.369599327316 EW= 204.116147456708 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6777 176 1 24 ---- TOTAL ENERGY FOR 6777 -TH ITER= -78.605230330209 edel = -0.680026D-06 : SOLVER = SUBMAT + RMM3 KI= 30.041154782633 HA= 279.807926498913 XC= -23.848412480457 LO= -586.091829976558 NL= 17.369783388553 EW= 204.116147456708 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6778 176 1 25 ---- TOTAL ENERGY FOR 6778 -TH ITER= -78.605230547972 edel = -0.217762D-06 : SOLVER = SUBMAT + RMM3 KI= 30.041254530776 HA= 279.813792901044 XC= -23.848453066069 LO= -586.097812739107 NL= 17.369840368676 EW= 204.116147456708 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6779 176 1 26 ---- TOTAL ENERGY FOR 6779 -TH ITER= -78.605230596918 edel = -0.489464D-07 : SOLVER = SUBMAT + RMM3 KI= 30.041257832356 HA= 279.818479147899 XC= -23.848453640489 LO= -586.102474374884 NL= 17.369812981491 EW= 204.116147456708 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6780 176 1 27 ---- TOTAL ENERGY FOR 6780 -TH ITER= -78.605230636052 edel = -0.391344D-07 : SOLVER = SUBMAT + RMM3 KI= 30.041209269704 HA= 279.817804584793 XC= -23.848435220077 LO= -586.101727962144 NL= 17.369771234962 EW= 204.116147456708 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6781 176 1 28 ---- TOTAL ENERGY FOR 6781 -TH ITER= -78.605230639213 edel = -0.316058D-08 : SOLVER = SUBMAT + RMM3 KI= 30.041219072025 HA= 279.818162426153 XC= -23.848439765190 LO= -586.102093810062 NL= 17.369773981153 EW= 204.116147456708 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6782 176 1 29 ---- TOTAL ENERGY FOR 6782 -TH ITER= -78.605230676728 edel = -0.375152D-07 : SOLVER = SUBMAT + RMM3 KI= 30.041171330695 HA= 279.815647409280 XC= -23.848420389522 LO= -586.099539399414 NL= 17.369762915524 EW= 204.116147456708 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 6782) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 19.30 8 1 2 8 m_XC_cal_potential 0.02700 15.79 2 2 3 13 m_ES_WF_in_Rspace(1) 0.02500 14.62 36 3 4 11 betar_dot_Psi 0.02400 14.04 10 4 5 16 evolve_WFs_in_subspace 0.01500 8.77 2 5 6 10 modified_gram_schmidt 0.01300 7.60 2 6 7 22 m_CD_softpart 0.01100 6.43 1 7 8 12 energy_eigen_values 0.00400 2.34 2 8 9 23 m_CD_hardpart 0.00100 0.58 1 9 10 25 m_CD_mix_pulay 0.00100 0.58 1 10 Total cputime of ( 6782 )-th iteration 0.17100 / 1471.713 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6783 176 1 30 ---- TOTAL ENERGY FOR 6783 -TH ITER= -78.605230679810 edel = -0.308211D-08 : SOLVER = SUBMAT + RMM3 KI= 30.041174380878 HA= 279.815754712874 XC= -23.848421094163 LO= -586.099650850154 NL= 17.369764714047 EW= 204.116147456708 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 6783) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 20.50 8 1 2 11 betar_dot_Psi 0.02600 16.15 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02500 15.53 36 3 4 8 m_XC_cal_potential 0.02300 14.29 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.32 2 5 6 10 modified_gram_schmidt 0.01200 7.45 2 6 7 22 m_CD_softpart 0.00700 4.35 1 7 8 12 energy_eigen_values 0.00400 2.48 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 10 25 m_CD_mix_pulay 0.00100 0.62 1 10 Total cputime of ( 6783 )-th iteration 0.16100 / 1471.874 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6784 176 1 31 ---- TOTAL ENERGY FOR 6784 -TH ITER= -78.605230683679 edel = -0.386888D-08 : SOLVER = SUBMAT + RMM3 KI= 30.041172633011 HA= 279.815823343468 XC= -23.848420178824 LO= -586.099718194749 NL= 17.369764256707 EW= 204.116147456708 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6785 176 1 32 ---- TOTAL ENERGY FOR 6785 -TH ITER= -78.605230685088 edel = -0.140838D-08 : SOLVER = SUBMAT + RMM3 KI= 30.041171737787 HA= 279.815790572981 XC= -23.848419678321 LO= -586.099683384187 NL= 17.369762609943 EW= 204.116147456708 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1408D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 6785 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.294347 5.404130 12.037847 -0.000067 0.000000 0.000952 0.000954 !forc 2 11 9.863229 1.801377 33.577387 0.000067 0.000000 -0.000952 0.000954 !forc 3 2 8.412713 5.404130 10.627720 -0.000041 0.000000 0.000823 0.000824 !forc 4 12 5.744863 1.801377 34.987514 0.000041 0.000000 -0.000823 0.000824 !forc 5 3 3.808760 1.801377 9.302620 0.000056 0.000000 0.000708 0.000711 !forc 6 13 10.348815 5.404130 36.312614 -0.000056 0.000000 -0.000708 0.000711 !forc 7 4 10.469967 1.801377 9.127669 -0.000006 0.000000 0.000687 0.000687 !forc 8 14 3.687609 5.404130 36.487565 0.000006 0.000000 -0.000687 0.000687 !forc 9 5 0.062591 1.801377 6.852272 0.000028 0.000000 0.000531 0.000532 !forc 10 15 -0.142180 5.404130 38.786861 -0.000028 0.000000 -0.000531 0.000532 STRESS TENSOR KI 0.0042512685 -0.0000000000 0.0000093017 -0.0000000000 0.0042621954 -0.0000000000 0.0000093017 -0.0000000000 0.0043193751 STRESS TENSOR G1 -0.0004217984 0.0000000000 -0.0000045130 0.0000000000 -0.0004201098 0.0000000000 -0.0000045130 0.0000000000 -0.0004318773 STRESS TENSOR G2 0.0002989060 -0.0000000000 0.0000029928 -0.0000000000 0.0002988163 -0.0000000000 0.0000029928 -0.0000000000 0.0003049852 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014376430 0.0000000000 -0.0000000000 0.0000000000 -0.0014376430 0.0000000000 -0.0000000000 0.0000000000 -0.0014376430 STRESS TENSOR XC -0.0015605353 0.0000000000 -0.0000015202 0.0000000000 -0.0015589365 0.0000000000 -0.0000015202 0.0000000000 -0.0015645351 STRESS TENSOR LO -0.1207497582 0.0000000000 0.0011002156 0.0000000000 -0.1226713936 0.0000000000 0.0011002156 0.0000000000 0.1163253229 STRESS TENSOR HA 0.0582517883 -0.0000000000 -0.0003677404 -0.0000000000 0.0590550121 -0.0000000000 -0.0003677404 -0.0000000000 -0.0575417047 STRESS TENSOR NL 0.0052034329 -0.0000000000 -0.0000525122 -0.0000000000 0.0052066201 -0.0000000000 -0.0000525122 -0.0000000000 0.0051732275 STRESS TENSOR EW 0.0546051776 -0.0000000000 -0.0006876650 -0.0000000000 0.0557050916 -0.0000000000 -0.0006876650 -0.0000000000 -0.0667136065 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000013737 0.0000000000 0.0000000795 0.0000000000 -0.0000014107 0.0000000000 0.0000000795 0.0000000000 -0.0000019207 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000013737 0.0000000000 0.0000000795 0.0000000000 -0.0000014107 0.0000000000 0.0000000795 0.0000000000 -0.0000019207 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.29434691 5.40412963 12.03784688 0.3031047 0.7500000 0.2639202 !ion 2 8.41271257 5.40412963 10.62771983 0.5922015 0.7500000 0.2331743 !ion 3 3.80876039 1.80137654 9.30261991 0.2686626 0.2500000 0.2039706 !ion 4 10.46996685 1.80137654 9.12766913 0.7365171 0.2500000 0.2003822 !ion 5 0.06259114 1.80137654 6.85227214 0.0052357 0.2500000 0.1501430 !ion 6 6.98713644 1.80137654 6.17803919 0.4915256 0.2500000 0.1356245 !ion 7 0.00097029 5.40412963 4.20558850 0.0005833 0.7500000 0.0921490 !ion 8 7.13116672 5.40412963 3.60451761 0.5013269 0.7500000 0.0792412 !ion 9 3.37013661 5.40412963 1.29089764 0.2368728 0.7500000 0.0284089 !ion 10 10.87774551 5.40412963 1.27848713 0.7641976 0.7500000 0.0284131 !ion 11 9.86322855 1.80137654 33.57738685 0.6968953 0.2500000 0.7360798 !ion 12 5.74486288 1.80137654 34.98751391 0.4077985 0.2500000 0.7668257 !ion 13 10.34881507 5.40412963 36.31261382 0.7313374 0.7500000 0.7960294 !ion 14 3.68760860 5.40412963 36.48756461 0.2634829 0.7500000 0.7996178 !ion 15 -0.14218027 5.40412963 38.78686110 -0.0052357 0.7500000 0.8498570 !ion 16 7.17043901 5.40412963 39.43719455 0.5084744 0.7500000 0.8643755 !ion 17 -0.08055942 1.80137654 41.43354475 -0.0005833 0.2500000 0.9078510 !ion 18 7.02640874 1.80137654 42.01071613 0.4986731 0.2500000 0.9207588 !ion 19 10.78743885 1.80137654 44.32433610 0.7631272 0.2500000 0.9715911 !ion 20 3.27982994 1.80137654 44.33674660 0.2358024 0.2500000 0.9715869 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05488698 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.007373 0.018188 0.025218 0.072412 0.083769 0.100230 ik = 2 0.031206 0.044094 0.050710 0.099978 0.101281 0.131464 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.03300 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 36 3 4 11 betar_dot_Psi 0.02500 10 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01500 2 6 7 10 modified_gram_schmidt 0.01200 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00400 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 23 m_CD_hardpart 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303105 0.750000 0.263920 4.2943 5.4041 12.0378 1 1 1 !** 2 0.592202 0.750000 0.233174 8.4127 5.4041 10.6277 1 1 1 !** 3 0.268663 0.250000 0.203971 3.8088 1.8014 9.3026 1 1 1 !** 4 0.736517 0.250000 0.200382 10.4700 1.8014 9.1277 1 1 1 !** 5 0.005236 0.250000 0.150143 0.0626 1.8014 6.8523 1 1 1 !** 6 0.491526 0.250000 0.135625 6.9871 1.8014 6.1780 1 1 1 !** 7 0.000583 0.750000 0.092149 0.0010 5.4041 4.2056 1 1 1 !** 8 0.501327 0.750000 0.079241 7.1312 5.4041 3.6045 1 1 1 !** 9 0.236873 0.750000 0.028409 3.3701 5.4041 1.2909 1 1 1 !** 10 0.764198 0.750000 0.028413 10.8777 5.4041 1.2785 1 1 1 !** 11 0.696895 0.250000 0.736080 9.8632 1.8014 33.5774 1 1 1 !** 12 0.407798 0.250000 0.766826 5.7449 1.8014 34.9875 1 1 1 !** 13 0.731337 0.750000 0.796029 10.3488 5.4041 36.3126 1 1 1 !** 14 0.263483 0.750000 0.799618 3.6876 5.4041 36.4876 1 1 1 !** 15 -0.005236 0.750000 0.849857 -0.1422 5.4041 38.7869 1 1 1 !** 16 0.508474 0.750000 0.864375 7.1704 5.4041 39.4372 1 1 1 !** 17 -0.000583 0.250000 0.907851 -0.0806 1.8014 41.4335 1 1 1 !** 18 0.498673 0.250000 0.920759 7.0264 1.8014 42.0107 1 1 1 !** 19 0.763127 0.250000 0.971591 10.7874 1.8014 44.3243 1 1 1 !** 20 0.235802 0.250000 0.971587 3.2798 1.8014 44.3367 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2371645861 -0.0000000000 -0.0238995077 b_vector -0.0000000000 7.2055061781 -0.0000000000 c_vector -0.0795891286 0.0000000000 45.6391332437 -- stress tensor obtained from iteration_unit_cell 176 -- 0.0000013737 0.0000000000 0.0000000795 0.0000000000 -0.0000014107 0.0000000000 0.0000000795 0.0000000000 -0.0000019207 -- current cps and pos -- 4.2943469061 5.4041296336 12.0378468832 0.3031047412 0.7500000000 0.2639202386 8.4127125738 5.4041296336 10.6277198279 0.5922015344 0.7500000000 0.2331743045 3.8087603877 1.8013765445 9.3026199120 0.2686626404 0.2500000000 0.2039705874 10.4699668550 1.8013765445 9.1276691269 0.7365170950 0.2500000000 0.2003822350 0.0625911394 1.8013765445 6.8522721413 0.0052356557 0.2500000000 0.1501430195 6.9871364443 1.8013765445 6.1780391871 0.4915255872 0.2500000000 0.1356245390 0.0009702907 5.4041296336 4.2055884964 0.0005832870 0.7500000000 0.0921490427 7.1311667158 5.4041296336 3.6045176092 0.5013268906 0.7500000000 0.0792411866 3.3701366063 5.4041296336 1.2908976389 0.2368728427 0.7500000000 0.0284089265 10.8777455136 5.4041296336 1.2784871324 0.7641975918 0.7500000000 0.0284131399 9.8632285515 1.8013765445 33.5773868528 0.6968952588 0.2500000000 0.7360797614 5.7448628837 1.8013765445 34.9875139081 0.4077984656 0.2500000000 0.7668256955 10.3488150698 5.4041296336 36.3126138239 0.7313373596 0.7500000000 0.7960294126 3.6876086026 5.4041296336 36.4875646091 0.2634829050 0.7500000000 0.7996177650 -0.1421802680 5.4041296336 38.7868611024 -0.0052356557 0.7500000000 0.8498569805 7.1704390133 5.4041296336 39.4371945489 0.5084744128 0.7500000000 0.8643754610 -0.0805594193 1.8013765445 41.4335447473 -0.0005832870 0.2500000000 0.9078509573 7.0264087417 1.8013765445 42.0107161267 0.4986731094 0.2500000000 0.9207588134 10.7874388513 1.8013765445 44.3243360971 0.7631271573 0.2500000000 0.9715910735 3.2798299440 1.8013765445 44.3367466035 0.2358024082 0.2500000000 0.9715868601 -- max. stress : 0.0000019207 -- -- force acting on the unit cell -- a_vector 0.0000195558 0.0000000000 0.0000011776 b_vector -0.0000000000 -0.0000101651 0.0000000000 c_vector 0.0000035186 -0.0000000000 -0.0000876645 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0019555827 0.0000000000 0.0001177641 b_vector -0.0000000000 -0.0010165077 0.0000000000 c_vector 0.0003518605 -0.0000000000 -0.0087664463 max: 0.0087664463 -- new lattice -- a_vector 14.2391201688 -0.0000000000 -0.0237817436 b_vector -0.0000000000 7.2044896704 -0.0000000000 c_vector -0.0792372681 0.0000000000 45.6303667974 -- new cps and pos -- 4.2950325156 5.4033672528 12.0355689355 0.3031047412 0.7500000000 0.2639202386 8.4139527177 5.4033672528 10.6257454580 0.5922015344 0.7500000000 0.2331743045 3.8093575489 1.8011224176 9.3008634537 0.2686626404 0.2500000000 0.2039705874 10.4714776816 1.8011224176 9.1259992221 0.7365170950 0.2500000000 0.2003822350 0.0626542076 1.8011224176 6.8509565371 0.0052356557 0.2500000000 0.1501430195 6.9881453841 1.8011224176 6.1769081259 0.4915255872 0.2500000000 0.1356245390 0.0010038550 5.4033672528 4.2047807454 0.0005832870 0.7500000000 0.0921490427 7.1321749839 5.4033672528 3.6038819840 0.5013268906 0.7500000000 0.0792411866 3.3706098267 5.4033672528 1.2906764887 0.2368728427 0.7500000000 0.0284089265 10.8792499626 5.4033672528 1.2783280452 0.7641975918 0.7500000000 0.0284131399 9.8648503851 1.8011224176 33.5710161183 0.6968952588 0.2500000000 0.7360797614 5.7459301830 1.8011224176 34.9808395959 0.4077984656 0.2500000000 0.7668256955 10.3505253518 5.4033672528 36.3057216002 0.7313373596 0.7500000000 0.7960294126 3.6884052191 5.4033672528 36.4805858317 0.2634829050 0.7500000000 0.7996177650 -0.1418914757 5.4033672528 38.7794102602 -0.0052356557 0.7500000000 0.8498569805 7.1717375166 5.4033672528 39.4296769279 0.5084744128 0.7500000000 0.8643754610 -0.0802411231 1.8011224176 41.4255860520 -0.0005832870 0.2500000000 0.9078509573 7.0277079169 1.8011224176 42.0027030699 0.4986731094 0.2500000000 0.9207588134 10.7892730740 1.8011224176 44.3159085652 0.7631271573 0.2500000000 0.9715910735 3.2806329381 1.8011224176 44.3282570086 0.2358024082 0.2500000000 0.9715868601 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4413 0.0000 0.0002 14.2391 -0.0000 -0.0792 0.0000 0.8721 0.0000 -0.0000 7.2045 0.0000 0.0008 -0.0000 0.1377 -0.0238 -0.0000 45.6304 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.23914 a2= 7.20449 a3= 45.63044 a.u. a = 90.00000 b = 90.19519 g = 90.00000 deg. axis angle 19.20608 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4413 0.0000 0.0002 14.2391 -0.0000 -0.0792 0.0000 0.8721 0.0000 -0.0000 7.2045 0.0000 0.0008 -0.0000 0.1377 -0.0238 -0.0000 45.6304 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.295032516 5.403367253 12.035568935 0.000000000 2 8.413952718 5.403367253 10.625745458 0.000000000 3 3.809357549 1.801122418 9.300863454 0.000000000 4 10.471477682 1.801122418 9.125999222 0.000000000 5 0.062654208 1.801122418 6.850956537 0.000000000 6 6.988145384 1.801122418 6.176908126 0.000000000 7 0.001003855 5.403367253 4.204780745 0.000000000 8 7.132174984 5.403367253 3.603881984 0.000000000 9 3.370609827 5.403367253 1.290676489 0.000000000 10 10.879249963 5.403367253 1.278328045 0.000000000 11 9.864850385 1.801122418 33.571016118 0.000000000 12 5.745930183 1.801122418 34.980839596 0.000000000 13 10.350525352 5.403367253 36.305721600 0.000000000 14 3.688405219 5.403367253 36.480585832 0.000000000 15 -0.141891476 5.403367253 38.779410260 0.000000000 16 7.171737517 5.403367253 39.429676928 0.000000000 17 -0.080241123 1.801122418 41.425586052 0.000000000 18 7.027707917 1.801122418 42.002703070 0.000000000 19 10.789273074 1.801122418 44.315908565 0.000000000 20 3.280632938 1.801122418 44.328257009 0.000000000 === Symmetrized internal coordinates === 1 0.303104741 0.750000000 0.263920239 2 0.592201534 0.750000000 0.233174305 3 0.268662640 0.250000000 0.203970587 4 0.736517095 0.250000000 0.200382235 5 0.005235656 0.250000000 0.150143019 6 0.491525587 0.250000000 0.135624539 7 0.000583287 0.750000000 0.092149043 8 0.501326891 0.750000000 0.079241187 9 0.236872843 0.750000000 0.028408927 10 0.764197592 0.750000000 0.028413140 11 0.696895259 0.250000000 0.736079761 12 0.407798466 0.250000000 0.766825695 13 0.731337360 0.750000000 0.796029413 14 0.263482905 0.750000000 0.799617765 15 -0.005235656 0.750000000 0.849856981 16 0.508474413 0.750000000 0.864375461 17 -0.000583287 0.250000000 0.907850957 18 0.498673109 0.250000000 0.920758813 19 0.763127157 0.250000000 0.971591073 20 0.235802408 0.250000000 0.971586860 === Lattice parameters === a ,b ,c = 14.23914003 7.20448967 45.63043560 Bohr alpha,beta,gamma = 90.00000000 90.19518776 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 3.6022 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 3.6022 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 -0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 59 KNXP,KNYP,KNZP = 19 10 59 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 59 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5073 40457 40457 !pwBS kgp_reduced = 40457 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40457 !kgp = 40457 !kgp_reduced = 40457 !|| ista_kngp, iend_kngp = 1, 2023, mp_kngp = 2023, kngp = 40457 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 787 n_rGpv = 19 10 59 mmdim = 38 20 118 !pwBS: g_list size = 38 20 118 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 170880768 174209856 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 165141312 165141504 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3270 0.0687 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1090 0.0687 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5089 5089 6235 !# JJT(=sum(iba)) = 10126 MEAN GRV = 3.99992402 !# pwbs kg_gamma = 0 ! iba( 1) = 5037, nbase( 5037, 1) = 6235 ! iba( 2) = 5089, nbase( 5089, 2) = 5731 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2023, mp_kgpm = 2023, kgpm = 40457 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5037 <> !|| ik = 2 iba( 2) = 5089 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002039720683 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2039720683D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40457 newldg = 13437 Ewald sum = 0.204057884825D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 16 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.86100 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 15 m_ES_Vnonlocal_W 0.03300 8 3 4 13 m_ES_WF_in_Rspace(1) 0.03100 42 4 5 11 betar_dot_Psi 0.02900 12 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 10 modified_gram_schmidt 0.01500 4 8 9 16 evolve_WFs_in_subspace 0.01500 2 9 10 4 m_PP_local_part 0.01300 1 10 11 12 energy_eigen_values 0.00900 4 11 12 22 m_CD_softpart 0.00700 1 12 13 23 m_CD_hardpart 0.00100 1 13 14 25 m_CD_mix_pulay 0.00100 1 14 15 6 m_IS_structure_factor 0.00100 1 15 16 30 m_CD_wd_chgq 0.00100 1 16 <> ---- iteration(total, unitcell, ionic, elelctronic) = 6786 177 1 1 ---- TOTAL ENERGY FOR 6786 -TH ITER= -48.077055766900 edel = 0.305282D+02 : SOLVER = SUBMAT + PKOSUGI KI= 52.053235880957 HA= 214.367446972167 XC= -21.905988330793 LO= -514.001457508369 NL= 17.352197685377 EW= 204.057884825083 PC= 0.000000000000 EN= -0.000375291322 PHYSICALLY CORRECT ENERGY = -48.076868121239 ### Warning(4202): Number of <> = 751, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 6786) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06000 23.26 6 1 2 17 decide_correction_vector 0.05400 20.93 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.28 54 3 4 20 prepare_Hloc_phi 0.04000 15.50 6 4 5 15 m_ES_Vnonlocal_W 0.03600 13.95 8 5 6 8 m_XC_cal_potential 0.02400 9.30 2 6 7 11 betar_dot_Psi 0.02300 8.91 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.81 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01000 3.88 6 9 10 22 m_CD_softpart 0.00800 3.10 1 10 Total cputime of ( 6786 )-th iteration 0.25800 / 1473.522 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6787 177 1 2 ---- TOTAL ENERGY FOR 6787 -TH ITER= -76.161713741245 edel = -0.280847D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.795433620694 HA= 295.919650986468 XC= -24.293381171360 LO= -605.443111195154 NL= 20.801809193025 EW= 204.057884825083 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 50, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6788 177 1 3 ---- TOTAL ENERGY FOR 6788 -TH ITER= -77.671525119969 edel = -0.150981D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.656593494034 HA= 298.673207188584 XC= -24.373954267171 LO= -607.336978200473 NL= 19.652210794058 EW= 204.057884825083 PC= 0.000000000000 EN= -0.000488954084 PHYSICALLY CORRECT ENERGY = -77.671280642927 ---- iteration(total, unitcell, ionic, elelctronic) = 6789 177 1 4 ---- TOTAL ENERGY FOR 6789 -TH ITER= -78.171132591565 edel = -0.499607D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.217833572533 HA= 294.259386870335 XC= -24.275050544555 LO= -602.351188948406 NL= 18.920001633444 EW= 204.057884825083 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6790 177 1 5 ---- TOTAL ENERGY FOR 6790 -TH ITER= -78.426718337135 edel = -0.255586D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.361471482254 HA= 290.207695508830 XC= -23.970388219801 LO= -596.761578063502 NL= 17.678196130001 EW= 204.057884825083 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6791 177 1 6 ---- TOTAL ENERGY FOR 6791 -TH ITER= -78.465396151730 edel = -0.386778D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.317727064774 HA= 289.217289003082 XC= -23.953593494467 LO= -595.694743807415 NL= 17.590040257213 EW= 204.057884825083 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6792 177 1 7 ---- TOTAL ENERGY FOR 6792 -TH ITER= -78.519757152928 edel = -0.543610D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.320819519268 HA= 287.247212213414 XC= -23.955864195808 LO= -593.695089775116 NL= 17.505280260231 EW= 204.057884825083 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6793 177 1 8 ---- TOTAL ENERGY FOR 6793 -TH ITER= -78.532764837881 edel = -0.130077D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.291702169672 HA= 286.678158812337 XC= -23.944835617261 LO= -593.088716209108 NL= 17.473041181395 EW= 204.057884825083 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6794 177 1 9 ---- TOTAL ENERGY FOR 6794 -TH ITER= -78.568062608972 edel = -0.352978D-01 : SOLVER = SUBMAT + RMM3 KI= 30.189880375516 HA= 284.630658708203 XC= -23.905498283803 LO= -590.971712468747 NL= 17.430724234775 EW= 204.057884825083 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1061, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 6794) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03500 22.29 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02600 16.56 36 2 3 11 betar_dot_Psi 0.02500 15.92 10 3 4 8 m_XC_cal_potential 0.02400 15.29 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.92 2 5 6 10 modified_gram_schmidt 0.01100 7.01 2 6 7 22 m_CD_softpart 0.00700 4.46 1 7 8 12 energy_eigen_values 0.00400 2.55 2 8 9 25 m_CD_mix_pulay 0.00100 0.64 1 9 Total cputime of ( 6794 )-th iteration 0.15700 / 1475.486 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6795 177 1 10 ---- TOTAL ENERGY FOR 6795 -TH ITER= -78.584686946654 edel = -0.166243D-01 : SOLVER = SUBMAT + RMM3 KI= 30.126375753218 HA= 282.972717106109 XC= -23.882127277495 LO= -589.258236172344 NL= 17.398698818775 EW= 204.057884825083 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 832, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6796 177 1 11 ---- TOTAL ENERGY FOR 6796 -TH ITER= -78.594680663608 edel = -0.999372D-02 : SOLVER = SUBMAT + RMM3 KI= 30.123341476282 HA= 282.315830470393 XC= -23.881596285322 LO= -588.609138048253 NL= 17.398996898209 EW= 204.057884825083 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3631, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6797 177 1 12 ---- TOTAL ENERGY FOR 6797 -TH ITER= -78.598716170263 edel = -0.403551D-02 : SOLVER = SUBMAT + RMM3 KI= 30.116048178466 HA= 280.826102656333 XC= -23.878555061754 LO= -587.118910014723 NL= 17.398713246332 EW= 204.057884825083 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3896, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6798 177 1 13 ---- TOTAL ENERGY FOR 6798 -TH ITER= -78.603717407641 edel = -0.500124D-02 : SOLVER = SUBMAT + RMM3 KI= 30.086990524730 HA= 280.121201545649 XC= -23.865932342491 LO= -586.396742144842 NL= 17.392880184230 EW= 204.057884825083 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3843, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6799 177 1 14 ---- TOTAL ENERGY FOR 6799 -TH ITER= -78.604024495840 edel = -0.307088D-03 : SOLVER = SUBMAT + RMM3 KI= 30.062601656199 HA= 279.705758172718 XC= -23.854879889482 LO= -585.958525647956 NL= 17.383136387598 EW= 204.057884825083 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2852, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6800 177 1 15 ---- TOTAL ENERGY FOR 6800 -TH ITER= -78.604709497242 edel = -0.685001D-03 : SOLVER = SUBMAT + RMM3 KI= 30.063191433108 HA= 279.900977708913 XC= -23.856846071007 LO= -586.146419137399 NL= 17.376501744060 EW= 204.057884825083 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2073, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6801 177 1 16 ---- TOTAL ENERGY FOR 6801 -TH ITER= -78.604684560213 edel = 0.249370D-04 : SOLVER = SUBMAT + RMM3 KI= 30.056349128372 HA= 280.076295552764 XC= -23.854272220367 LO= -586.312955753723 NL= 17.372013907658 EW= 204.057884825083 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6802 177 1 17 ---- TOTAL ENERGY FOR 6802 -TH ITER= -78.605063661383 edel = -0.379101D-03 : SOLVER = SUBMAT + RMM3 KI= 30.050239455953 HA= 280.023670257641 XC= -23.852248303262 LO= -586.256007709286 NL= 17.371397812488 EW= 204.057884825083 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 6802) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03400 19.54 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02700 15.52 36 2 3 8 m_XC_cal_potential 0.02500 14.37 2 3 4 11 betar_dot_Psi 0.02400 13.79 10 4 5 10 modified_gram_schmidt 0.01700 9.77 2 5 6 16 evolve_WFs_in_subspace 0.01500 8.62 2 6 7 22 m_CD_softpart 0.01100 6.32 1 7 8 12 energy_eigen_values 0.00500 2.87 2 8 9 23 m_CD_hardpart 0.00100 0.57 1 9 10 25 m_CD_mix_pulay 0.00100 0.57 1 10 Total cputime of ( 6802 )-th iteration 0.17400 / 1476.763 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6803 177 1 18 ---- TOTAL ENERGY FOR 6803 -TH ITER= -78.605146473573 edel = -0.828122D-04 : SOLVER = SUBMAT + RMM3 KI= 30.042911215359 HA= 279.859835799342 XC= -23.849350049915 LO= -586.085766955125 NL= 17.369338691683 EW= 204.057884825083 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 6803) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03400 21.38 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02700 16.98 36 2 3 8 m_XC_cal_potential 0.02400 15.09 2 3 4 11 betar_dot_Psi 0.02300 14.47 10 4 5 16 evolve_WFs_in_subspace 0.01400 8.81 2 5 6 10 modified_gram_schmidt 0.01300 8.18 2 6 7 22 m_CD_softpart 0.00700 4.40 1 7 8 12 energy_eigen_values 0.00600 3.77 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 10 25 m_CD_mix_pulay 0.00100 0.63 1 10 Total cputime of ( 6803 )-th iteration 0.15900 / 1476.922 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6804 177 1 19 ---- TOTAL ENERGY FOR 6804 -TH ITER= -78.605169814769 edel = -0.233412D-04 : SOLVER = SUBMAT + RMM3 KI= 30.044464230310 HA= 279.870478795526 XC= -23.849880193669 LO= -586.099039112638 NL= 17.370921640618 EW= 204.057884825083 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6805 177 1 20 ---- TOTAL ENERGY FOR 6805 -TH ITER= -78.605205538172 edel = -0.357234D-04 : SOLVER = SUBMAT + RMM3 KI= 30.042577535499 HA= 279.752927540854 XC= -23.849000394476 LO= -585.979519300345 NL= 17.369924255213 EW= 204.057884825083 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6806 177 1 21 ---- TOTAL ENERGY FOR 6806 -TH ITER= -78.605209287460 edel = -0.374929D-05 : SOLVER = SUBMAT + RMM3 KI= 30.043085324680 HA= 279.746105189144 XC= -23.849238973562 LO= -585.973358228474 NL= 17.370312575668 EW= 204.057884825083 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6807 177 1 22 ---- TOTAL ENERGY FOR 6807 -TH ITER= -78.605211577933 edel = -0.229047D-05 : SOLVER = SUBMAT + RMM3 KI= 30.043643976361 HA= 279.749850648442 XC= -23.849452956597 LO= -585.977720986394 NL= 17.370582915172 EW= 204.057884825083 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6808 177 1 23 ---- TOTAL ENERGY FOR 6808 -TH ITER= -78.605211972061 edel = -0.394128D-06 : SOLVER = SUBMAT + RMM3 KI= 30.043610773221 HA= 279.747820285345 XC= -23.849432841389 LO= -585.975631659625 NL= 17.370536645304 EW= 204.057884825083 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6809 177 1 24 ---- TOTAL ENERGY FOR 6809 -TH ITER= -78.605212636565 edel = -0.664504D-06 : SOLVER = SUBMAT + RMM3 KI= 30.043545980978 HA= 279.760319911614 XC= -23.849404872269 LO= -585.988069295705 NL= 17.370510813734 EW= 204.057884825083 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6810 177 1 25 ---- TOTAL ENERGY FOR 6810 -TH ITER= -78.605212802834 edel = -0.166269D-06 : SOLVER = SUBMAT + RMM3 KI= 30.043476236569 HA= 279.759327637393 XC= -23.849378163572 LO= -585.986979608106 NL= 17.370456269799 EW= 204.057884825083 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6811 177 1 26 ---- TOTAL ENERGY FOR 6811 -TH ITER= -78.605212872400 edel = -0.695663D-07 : SOLVER = SUBMAT + RMM3 KI= 30.043457369649 HA= 279.760818561828 XC= -23.849371029053 LO= -585.988435165436 NL= 17.370432565528 EW= 204.057884825083 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6812 177 1 27 ---- TOTAL ENERGY FOR 6812 -TH ITER= -78.605212897730 edel = -0.253296D-07 : SOLVER = SUBMAT + RMM3 KI= 30.043482622591 HA= 279.762513905188 XC= -23.849380757731 LO= -585.990171927327 NL= 17.370458434467 EW= 204.057884825083 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6813 177 1 28 ---- TOTAL ENERGY FOR 6813 -TH ITER= -78.605212930123 edel = -0.323933D-07 : SOLVER = SUBMAT + RMM3 KI= 30.043450172058 HA= 279.759714812734 XC= -23.849367489069 LO= -585.987348259836 NL= 17.370453008907 EW= 204.057884825083 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6814 177 1 29 ---- TOTAL ENERGY FOR 6814 -TH ITER= -78.605212942936 edel = -0.128129D-07 : SOLVER = SUBMAT + RMM3 KI= 30.043433132578 HA= 279.759534465820 XC= -23.849360661778 LO= -585.987150165371 NL= 17.370445460733 EW= 204.057884825083 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6815 177 1 30 ---- TOTAL ENERGY FOR 6815 -TH ITER= -78.605212954745 edel = -0.118083D-07 : SOLVER = SUBMAT + RMM3 KI= 30.043432616279 HA= 279.760069268418 XC= -23.849360431431 LO= -585.987684596701 NL= 17.370445363608 EW= 204.057884825083 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6816 177 1 31 ---- TOTAL ENERGY FOR 6816 -TH ITER= -78.605212958681 edel = -0.393638D-08 : SOLVER = SUBMAT + RMM3 KI= 30.043427197590 HA= 279.759268792892 XC= -23.849358458862 LO= -585.986880879717 NL= 17.370445564333 EW= 204.057884825083 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6817 177 1 32 ---- TOTAL ENERGY FOR 6817 -TH ITER= -78.605212953432 edel = 0.524884D-08 : SOLVER = SUBMAT + RMM3 KI= 30.043423628598 HA= 279.758988618591 XC= -23.849356947143 LO= -585.986595883766 NL= 17.370442805204 EW= 204.057884825083 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6818 177 1 33 ---- TOTAL ENERGY FOR 6818 -TH ITER= -78.605212954586 edel = -0.115423D-08 : SOLVER = SUBMAT + RMM3 KI= 30.043426897848 HA= 279.759263828251 XC= -23.849358252068 LO= -585.986873767977 NL= 17.370443514277 EW= 204.057884825083 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1154D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 6818 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.295033 5.403367 12.035569 -0.000022 0.000000 0.001003 0.001003 !forc 2 11 9.864850 1.801122 33.571016 0.000022 0.000000 -0.001003 0.001003 !forc 3 2 8.413953 5.403367 10.625745 -0.000095 0.000000 0.000868 0.000873 !forc 4 12 5.745930 1.801122 34.980840 0.000095 0.000000 -0.000868 0.000873 !forc 5 4 10.471478 1.801122 9.125999 0.000031 0.000000 0.000693 0.000694 !forc 6 14 3.688405 5.403367 36.480586 -0.000031 0.000000 -0.000693 0.000694 !forc 7 13 10.350525 5.403367 36.305722 -0.000029 0.000000 -0.000682 0.000682 !forc 8 3 3.809358 1.801122 9.300863 0.000029 0.000000 0.000682 0.000682 !forc 9 5 0.062654 1.801122 6.850957 0.000032 0.000000 0.000596 0.000597 !forc 10 15 -0.141891 5.403367 38.779410 -0.000032 0.000000 -0.000596 0.000597 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 40457 newldg = 13437 Ewald sum = 0.203859566565D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 6818) >> no id subroutine name time(sec) r(%) count no(2) 1 8 m_XC_cal_potential 0.03600 17.48 3 1 2 15 m_ES_Vnonlocal_W 0.03200 15.53 8 2 3 13 m_ES_WF_in_Rspace(1) 0.03100 15.05 42 3 4 11 betar_dot_Psi 0.03100 15.05 12 4 5 26 m_Force_term_drv_of_flmt 0.01600 7.77 1 5 6 16 evolve_WFs_in_subspace 0.01500 7.28 2 6 7 10 modified_gram_schmidt 0.01400 6.80 4 7 8 12 energy_eigen_values 0.01000 4.85 4 8 9 22 m_CD_softpart 0.00700 3.40 1 9 10 25 m_CD_mix_pulay 0.00100 0.49 1 10 Total cputime of ( 6818 )-th iteration 0.20600 / 1479.353 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6819 177 2 1 ---- TOTAL ENERGY FOR 6819 -TH ITER= -78.605237112930 edel = -0.241583D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.040084687470 HA= 279.563453683558 XC= -23.847983594845 LO= -585.589699477693 NL= 17.369341023797 EW= 203.859566564784 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 6819) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06100 23.55 6 1 2 17 decide_correction_vector 0.05600 21.62 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04000 15.44 54 3 4 20 prepare_Hloc_phi 0.04000 15.44 6 4 5 15 m_ES_Vnonlocal_W 0.03400 13.13 8 5 6 8 m_XC_cal_potential 0.02400 9.27 2 6 7 11 betar_dot_Psi 0.02300 8.88 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.79 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00900 3.47 6 9 10 22 m_CD_softpart 0.00700 2.70 1 10 Total cputime of ( 6819 )-th iteration 0.25900 / 1479.612 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6820 177 2 2 ---- TOTAL ENERGY FOR 6820 -TH ITER= -78.605237188187 edel = -0.752569D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.039983785823 HA= 279.554500929252 XC= -23.847950722661 LO= -585.580804042998 NL= 17.369466297614 EW= 203.859566564784 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6821 177 2 3 ---- TOTAL ENERGY FOR 6821 -TH ITER= -78.605237271872 edel = -0.836849D-07 : SOLVER = SUBMAT + RMM3 KI= 30.040034980984 HA= 279.556430930742 XC= -23.847973106602 LO= -585.582806118770 NL= 17.369509476992 EW= 203.859566564784 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 6821) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03500 22.15 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02800 17.72 36 2 3 8 m_XC_cal_potential 0.02400 15.19 2 3 4 11 betar_dot_Psi 0.02200 13.92 10 4 5 16 evolve_WFs_in_subspace 0.01400 8.86 2 5 6 10 modified_gram_schmidt 0.01300 8.23 2 6 7 22 m_CD_softpart 0.00700 4.43 1 7 8 12 energy_eigen_values 0.00500 3.16 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 6821 )-th iteration 0.15800 / 1480.028 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6822 177 2 4 ---- TOTAL ENERGY FOR 6822 -TH ITER= -78.605237336424 edel = -0.645526D-07 : SOLVER = SUBMAT + RMM3 KI= 30.040084060570 HA= 279.558950729211 XC= -23.847990329343 LO= -585.585382014235 NL= 17.369533652589 EW= 203.859566564784 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6823 177 2 5 ---- TOTAL ENERGY FOR 6823 -TH ITER= -78.605237381667 edel = -0.452426D-07 : SOLVER = SUBMAT + RMM3 KI= 30.040164261088 HA= 279.563789795195 XC= -23.848020102390 LO= -585.590329344408 NL= 17.369591444065 EW= 203.859566564784 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6824 177 2 6 ---- TOTAL ENERGY FOR 6824 -TH ITER= -78.605237383730 edel = -0.206261D-08 : SOLVER = SUBMAT + RMM3 KI= 30.040161235977 HA= 279.563698553091 XC= -23.848017854586 LO= -585.590237246018 NL= 17.369591363023 EW= 203.859566564784 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6825 177 2 7 ---- TOTAL ENERGY FOR 6825 -TH ITER= -78.605237383957 edel = -0.227416D-09 : SOLVER = SUBMAT + RMM3 KI= 30.040164107660 HA= 279.563776157404 XC= -23.848018452793 LO= -585.590322599145 NL= 17.369596838134 EW= 203.859566564784 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.2274D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.938354147699D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 6825 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.294954 5.403367 12.039078 -0.000050 0.000000 0.000937 0.000938 !forc 2 11 9.864929 1.801122 33.567507 0.000050 0.000000 -0.000937 0.000938 !forc 3 2 8.413619 5.403367 10.628783 -0.000044 0.000000 0.000811 0.000812 !forc 4 12 5.746263 1.801122 34.977802 0.000044 0.000000 -0.000811 0.000812 !forc 5 3 3.809459 1.801122 9.303249 0.000052 0.000000 0.000704 0.000706 !forc 6 13 10.350424 5.403367 36.303336 -0.000052 0.000000 -0.000704 0.000706 !forc 7 4 10.471585 1.801122 9.128426 -0.000019 0.000000 0.000684 0.000685 !forc 8 14 3.688297 5.403367 36.478159 0.000019 0.000000 -0.000684 0.000685 !forc 9 5 0.062768 1.801122 6.853042 0.000024 0.000000 0.000531 0.000532 !forc 10 15 -0.142005 5.403367 38.777325 -0.000024 0.000000 -0.000531 0.000532 STRESS TENSOR KI 0.0042516300 0.0000000000 0.0000092909 0.0000000000 0.0042633422 -0.0000000000 0.0000092909 -0.0000000000 0.0043199493 STRESS TENSOR G1 -0.0004218824 -0.0000000000 -0.0000045145 -0.0000000000 -0.0004201957 -0.0000000000 -0.0000045145 -0.0000000000 -0.0004319499 STRESS TENSOR G2 0.0002989649 0.0000000000 0.0000029936 0.0000000000 0.0002988763 0.0000000000 0.0000029936 0.0000000000 0.0003050357 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014378981 -0.0000000000 0.0000000000 -0.0000000000 -0.0014378981 -0.0000000000 0.0000000000 -0.0000000000 -0.0014378981 STRESS TENSOR XC -0.0015608156 -0.0000000000 -0.0000015209 -0.0000000000 -0.0015592174 -0.0000000000 -0.0000015209 -0.0000000000 -0.0015648124 STRESS TENSOR LO -0.1206626556 -0.0000000000 0.0010983013 -0.0000000000 -0.1225868838 -0.0000000000 0.0010983013 -0.0000000000 0.1162375526 STRESS TENSOR HA 0.0582086686 0.0000000000 -0.0003667213 0.0000000000 0.0590129580 0.0000000000 -0.0003667213 0.0000000000 -0.0574984875 STRESS TENSOR NL 0.0052043543 0.0000000000 -0.0000525676 0.0000000000 0.0052075285 -0.0000000000 -0.0000525676 -0.0000000000 0.0051741146 STRESS TENSOR EW 0.0545597673 0.0000000000 -0.0006867119 0.0000000000 0.0556611070 0.0000000000 -0.0006867119 0.0000000000 -0.0666704874 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000009489 -0.0000000000 0.0000000706 -0.0000000000 -0.0000011655 0.0000000000 0.0000000706 0.0000000000 -0.0000021708 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000009489 -0.0000000000 0.0000000706 -0.0000000000 -0.0000011655 0.0000000000 0.0000000706 0.0000000000 -0.0000021708 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.29495399 5.40336725 12.03907820 0.3030997 0.7500000 0.2639971 !ion 2 8.41361943 5.40336725 10.62878327 0.5921785 0.7500000 0.2332409 !ion 3 3.80945897 1.80112242 9.30324945 0.2686701 0.2500000 0.2040229 !ion 4 10.47158549 1.80112242 9.12842594 0.7365250 0.2500000 0.2004354 !ion 5 0.06276793 1.80112242 6.85304173 0.0052439 0.2500000 0.1501887 !ion 6 6.98824853 1.80112242 6.17885585 0.4915331 0.2500000 0.1356672 !ion 7 0.00092570 5.40336725 4.20574384 0.0005779 0.7500000 0.0921701 !ion 8 7.13222002 5.40336725 3.60470626 0.5013302 0.7500000 0.0792593 !ion 9 3.37068201 5.40336725 1.29134110 0.2368780 0.7500000 0.0284235 !ion 10 10.87921403 5.40336725 1.27884244 0.7641951 0.7500000 0.0284244 !ion 11 9.86492891 1.80112242 33.56750686 0.6969003 0.2500000 0.7360029 !ion 12 5.74626347 1.80112242 34.97780178 0.4078215 0.2500000 0.7667591 !ion 13 10.35042393 5.40336725 36.30333560 0.7313299 0.7500000 0.7959771 !ion 14 3.68829741 5.40336725 36.47815911 0.2634750 0.7500000 0.7995646 !ion 15 -0.14200520 5.40336725 38.77732507 -0.0052439 0.7500000 0.8498113 !ion 16 7.17163437 5.40336725 39.42772921 0.5084669 0.7500000 0.8643328 !ion 17 -0.08016297 1.80112242 41.42462296 -0.0005779 0.2500000 0.9078299 !ion 18 7.02766288 1.80112242 42.00187879 0.4986698 0.2500000 0.9207407 !ion 19 10.78920089 1.80112242 44.31524395 0.7631220 0.2500000 0.9715765 !ion 20 3.28066887 1.80112242 44.32774262 0.2358049 0.2500000 0.9715756 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05722628 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.007411 0.018230 0.025256 0.072456 0.083808 0.100268 ik = 2 0.031243 0.044134 0.050754 0.100048 0.101359 0.131368 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.03400 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 36 3 4 11 betar_dot_Psi 0.02300 10 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01400 2 6 7 10 modified_gram_schmidt 0.01300 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00600 2 9 10 23 m_CD_hardpart 0.00100 1 10 11 28 m_Force_term_Elocal_and_Epc 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303100 0.750000 0.263997 4.2950 5.4034 12.0391 1 1 1 !** 2 0.592178 0.750000 0.233241 8.4136 5.4034 10.6288 1 1 1 !** 3 0.268670 0.250000 0.204023 3.8095 1.8011 9.3032 1 1 1 !** 4 0.736525 0.250000 0.200435 10.4716 1.8011 9.1284 1 1 1 !** 5 0.005244 0.250000 0.150189 0.0628 1.8011 6.8530 1 1 1 !** 6 0.491533 0.250000 0.135667 6.9882 1.8011 6.1789 1 1 1 !** 7 0.000578 0.750000 0.092170 0.0009 5.4034 4.2057 1 1 1 !** 8 0.501330 0.750000 0.079259 7.1322 5.4034 3.6047 1 1 1 !** 9 0.236878 0.750000 0.028423 3.3707 5.4034 1.2913 1 1 1 !** 10 0.764195 0.750000 0.028424 10.8792 5.4034 1.2788 1 1 1 !** 11 0.696900 0.250000 0.736003 9.8649 1.8011 33.5675 1 1 1 !** 12 0.407822 0.250000 0.766759 5.7463 1.8011 34.9778 1 1 1 !** 13 0.731330 0.750000 0.795977 10.3504 5.4034 36.3033 1 1 1 !** 14 0.263475 0.750000 0.799565 3.6883 5.4034 36.4782 1 1 1 !** 15 -0.005244 0.750000 0.849811 -0.1420 5.4034 38.7773 1 1 1 !** 16 0.508467 0.750000 0.864333 7.1716 5.4034 39.4277 1 1 1 !** 17 -0.000578 0.250000 0.907830 -0.0802 1.8011 41.4246 1 1 1 !** 18 0.498670 0.250000 0.920741 7.0277 1.8011 42.0019 1 1 1 !** 19 0.763122 0.250000 0.971577 10.7892 1.8011 44.3152 1 1 1 !** 20 0.235805 0.250000 0.971576 3.2807 1.8011 44.3277 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2391201688 -0.0000000000 -0.0237817436 b_vector -0.0000000000 7.2044896704 -0.0000000000 c_vector -0.0792372681 0.0000000000 45.6303667974 -- stress tensor obtained from iteration_unit_cell 177 -- 0.0000009489 -0.0000000000 0.0000000706 -0.0000000000 -0.0000011655 0.0000000000 0.0000000706 0.0000000000 -0.0000021708 -- current cps and pos -- 4.2949539929 5.4033672528 12.0390781985 0.3030996546 0.7500000000 0.2639971423 8.4136194348 5.4033672528 10.6287832712 0.5921784987 0.7500000000 0.2332408669 3.8094589723 1.8011224176 9.3032494508 0.2686700542 0.2500000000 0.2040228810 10.4715854949 1.8011224176 9.1284259426 0.7365249626 0.2500000000 0.2004354212 0.0627679330 1.8011224176 6.8530417289 0.0052438968 0.2500000000 0.1501887212 6.9882485313 1.8011224176 6.1788558454 0.4915330687 0.2500000000 0.1356672276 0.0009257003 5.4033672528 4.2057438364 0.0005779157 0.7500000000 0.0921701462 7.1322200184 5.4033672528 3.6047062612 0.5013301539 0.7500000000 0.0792592526 3.3706820071 5.4033672528 1.2913411036 0.2368779930 0.7500000000 0.0284234944 10.8792140323 5.4033672528 1.2788424376 0.7641951312 0.7500000000 0.0284244117 9.8649289078 1.8011224176 33.5675068553 0.6969003454 0.2500000000 0.7360028577 5.7462634660 1.8011224176 34.9778017826 0.4078215013 0.2500000000 0.7667591331 10.3504239284 5.4033672528 36.3033356030 0.7313299458 0.7500000000 0.7959771190 3.6882974058 5.4033672528 36.4781591113 0.2634750374 0.7500000000 0.7995645788 -0.1420052011 5.4033672528 38.7773250685 -0.0052438968 0.7500000000 0.8498112788 7.1716343694 5.4033672528 39.4277292084 0.5084669313 0.7500000000 0.8643327724 -0.0801629685 1.8011224176 41.4246229610 -0.0005779157 0.2500000000 0.9078298538 7.0276628823 1.8011224176 42.0018787926 0.4986698461 0.2500000000 0.9207407474 10.7892008936 1.8011224176 44.3152439503 0.7631220070 0.2500000000 0.9715765056 3.2806688684 1.8011224176 44.3277426162 0.2358048688 0.2500000000 0.9715755883 -- max. stress : 0.0000021708 -- -- force acting on the unit cell -- a_vector 0.0000135095 0.0000000000 0.0000010567 b_vector -0.0000000000 -0.0000083968 0.0000000000 c_vector 0.0000031455 -0.0000000000 -0.0000990582 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0021532392 0.0000000000 0.0001299100 b_vector -0.0000000000 -0.0011206235 0.0000000000 c_vector 0.0003881390 0.0000000000 -0.0096909947 max: 0.0096909947 -- new lattice -- a_vector 14.2412734080 -0.0000000000 -0.0236518335 b_vector -0.0000000000 7.2033690469 -0.0000000000 c_vector -0.0788491291 0.0000000000 45.6206758027 -- new cps and pos -- 4.2957091066 5.4025267852 12.0365591793 0.3030996546 0.7500000000 0.2639971423 8.4149850666 5.4025267852 10.6265998651 0.5921784987 0.7500000000 0.2332408669 3.8101166724 1.8008422617 9.3013071691 0.2686700542 0.2500000000 0.2040228810 10.4732492061 1.8008422617 9.1265792060 0.7365249626 0.2500000000 0.2004354212 0.0628375185 1.8008422617 6.8515869320 0.0052438968 0.2500000000 0.1501887212 6.9893595773 1.8008422617 6.1776049501 0.4915330687 0.2500000000 0.1356672276 0.0009627196 5.4025267852 4.2048506911 0.0005779157 0.7500000000 0.0921701462 7.1333302657 5.4025267852 3.6040032880 0.5013301539 0.7500000000 0.0792592526 3.3712030943 5.4025267852 1.2910964245 0.2368779930 0.7500000000 0.0284234944 10.8808705599 5.4025267852 1.2786662534 0.7641951312 0.7500000000 0.0284244117 9.8667151723 1.8008422617 33.5604647899 0.6969003454 0.2500000000 0.7360028577 5.7474392123 1.8008422617 34.9704241041 0.4078215013 0.2500000000 0.7667591331 10.3523076064 5.4025267852 36.2957168001 0.7313299458 0.7500000000 0.7959771190 3.6891750728 5.4025267852 36.4704447632 0.2634750374 0.7500000000 0.7995645788 -0.1416866476 5.4025267852 38.7690888707 -0.0052438968 0.7500000000 0.8498112788 7.1730647016 5.4025267852 39.4194190191 0.5084669313 0.7500000000 0.8643327724 -0.0798118487 1.8008422617 41.4158251117 -0.0005779157 0.2500000000 0.9078298538 7.0290940131 1.8008422617 41.9930206812 0.4986698461 0.2500000000 0.9207407474 10.7912211845 1.8008422617 44.3059275448 0.7631220070 0.2500000000 0.9715765056 3.2815537190 1.8008422617 44.3183577158 0.2358048688 0.2500000000 0.9715755883 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4412 0.0000 0.0002 14.2413 -0.0000 -0.0788 0.0000 0.8723 0.0000 -0.0000 7.2034 0.0000 0.0008 -0.0000 0.1377 -0.0237 -0.0000 45.6207 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.24129 a2= 7.20337 a3= 45.62074 a.u. a = 90.00000 b = 90.19418 g = 90.00000 deg. axis angle 19.21178 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4412 0.0000 0.0002 14.2413 -0.0000 -0.0788 0.0000 0.8723 0.0000 -0.0000 7.2034 0.0000 0.0008 -0.0000 0.1377 -0.0237 -0.0000 45.6207 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.295709107 5.402526785 12.036559179 0.000000000 2 8.414985067 5.402526785 10.626599865 0.000000000 3 3.810116672 1.800842262 9.301307169 0.000000000 4 10.473249206 1.800842262 9.126579206 0.000000000 5 0.062837518 1.800842262 6.851586932 0.000000000 6 6.989359577 1.800842262 6.177604950 0.000000000 7 0.000962720 5.402526785 4.204850691 0.000000000 8 7.133330266 5.402526785 3.604003288 0.000000000 9 3.371203094 5.402526785 1.291096424 0.000000000 10 10.880870560 5.402526785 1.278666253 0.000000000 11 9.866715172 1.800842262 33.560464790 0.000000000 12 5.747439212 1.800842262 34.970424104 0.000000000 13 10.352307606 5.402526785 36.295716800 0.000000000 14 3.689175073 5.402526785 36.470444763 0.000000000 15 -0.141686648 5.402526785 38.769088871 0.000000000 16 7.173064702 5.402526785 39.419419019 0.000000000 17 -0.079811849 1.800842262 41.415825112 0.000000000 18 7.029094013 1.800842262 41.993020681 0.000000000 19 10.791221185 1.800842262 44.305927545 0.000000000 20 3.281553719 1.800842262 44.318357716 0.000000000 === Symmetrized internal coordinates === 1 0.303099655 0.750000000 0.263997142 2 0.592178499 0.750000000 0.233240867 3 0.268670054 0.250000000 0.204022881 4 0.736524963 0.250000000 0.200435421 5 0.005243897 0.250000000 0.150188721 6 0.491533069 0.250000000 0.135667228 7 0.000577916 0.750000000 0.092170146 8 0.501330154 0.750000000 0.079259253 9 0.236877993 0.750000000 0.028423494 10 0.764195131 0.750000000 0.028424412 11 0.696900345 0.250000000 0.736002858 12 0.407821501 0.250000000 0.766759133 13 0.731329946 0.750000000 0.795977119 14 0.263475037 0.750000000 0.799564579 15 -0.005243897 0.750000000 0.849811279 16 0.508466931 0.750000000 0.864332772 17 -0.000577916 0.250000000 0.907829854 18 0.498669846 0.250000000 0.920740747 19 0.763122007 0.250000000 0.971576506 20 0.235804869 0.250000000 0.971575588 === Lattice parameters === a ,b ,c = 14.24129305 7.20336905 45.62074394 Bohr alpha,beta,gamma = 90.00000000 90.19418431 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 3.6017 0.0000 1.0000 0.0000 0.5000 0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 3.6017 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 59 KNXP,KNYP,KNZP = 19 10 59 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 59 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5073 40453 40453 !pwBS kgp_reduced = 40453 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40453 !kgp = 40453 !kgp_reduced = 40453 !|| ista_kngp, iend_kngp = 1, 2023, mp_kngp = 2023, kngp = 40453 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 787 n_rGpv = 19 10 59 mmdim = 38 20 118 !pwBS: g_list size = 38 20 118 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 131350656 172178688 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 170793152 170793344 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3271 0.0687 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1090 0.0687 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5085 5085 6235 !# JJT(=sum(iba)) = 10120 MEAN GRV = 3.99985432 !# pwbs kg_gamma = 0 ! iba( 1) = 5035, nbase( 5035, 1) = 6235 ! iba( 2) = 5085, nbase( 5085, 2) = 5731 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2023, mp_kgpm = 2023, kgpm = 40453 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5035 <> !|| ik = 2 iba( 2) = 5085 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002040162783 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2040162783D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40453 newldg = 13429 Ewald sum = 0.203795255879D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 16 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.86600 1 1 2 8 m_XC_cal_potential 0.08700 4 2 3 15 m_ES_Vnonlocal_W 0.03400 8 3 4 13 m_ES_WF_in_Rspace(1) 0.03100 42 4 5 11 betar_dot_Psi 0.02900 12 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 10 modified_gram_schmidt 0.01600 4 7 8 26 m_Force_term_drv_of_flmt 0.01600 1 8 9 16 evolve_WFs_in_subspace 0.01400 2 9 10 4 m_PP_local_part 0.01400 1 10 11 12 energy_eigen_values 0.01200 4 11 12 22 m_CD_softpart 0.00700 1 12 13 23 m_CD_hardpart 0.00100 1 13 14 6 m_IS_structure_factor 0.00100 1 14 15 28 m_Force_term_Elocal_and_Epc 0.00100 1 15 16 30 m_CD_wd_chgq 0.00100 1 16 <> ---- iteration(total, unitcell, ionic, elelctronic) = 6826 178 1 1 ---- TOTAL ENERGY FOR 6826 -TH ITER= -48.345525180290 edel = 0.302597D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.729979179586 HA= 213.185790356058 XC= -21.914585179870 LO= -512.865413550315 NL= 17.724029235452 EW= 203.795255878544 PC= 0.000000000000 EN= -0.000581099744 PHYSICALLY CORRECT ENERGY = -48.345234630418 ### Warning(4202): Number of <> = 814, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 6826) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 21.32 6 1 2 17 decide_correction_vector 0.05600 20.59 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 16.18 54 3 4 15 m_ES_Vnonlocal_W 0.04300 15.81 8 4 5 20 prepare_Hloc_phi 0.03900 14.34 6 5 6 11 betar_dot_Psi 0.03100 11.40 10 6 7 8 m_XC_cal_potential 0.02400 8.82 2 7 8 16 evolve_WFs_in_subspace 0.02200 8.09 2 8 9 22 m_CD_softpart 0.00800 2.94 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.57 6 10 Total cputime of ( 6826 )-th iteration 0.27200 / 1482.006 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6827 178 1 2 ---- TOTAL ENERGY FOR 6827 -TH ITER= -75.968309573638 edel = -0.276228D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.768497847735 HA= 296.778122204820 XC= -24.232116117136 LO= -605.936822134616 NL= 20.858956122585 EW= 203.795255878544 PC= 0.000000000000 EN= -0.000203375570 PHYSICALLY CORRECT ENERGY = -75.968207885853 ### Warning(4202): Number of <> = 109, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 6827) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05900 22.69 6 1 2 17 decide_correction_vector 0.05500 21.15 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 16.92 54 3 4 15 m_ES_Vnonlocal_W 0.04200 16.15 8 4 5 20 prepare_Hloc_phi 0.03900 15.00 6 5 6 11 betar_dot_Psi 0.03200 12.31 10 6 7 8 m_XC_cal_potential 0.02400 9.23 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.38 2 8 9 22 m_CD_softpart 0.00700 2.69 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.31 6 10 Total cputime of ( 6827 )-th iteration 0.26000 / 1482.266 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6828 178 1 3 ---- TOTAL ENERGY FOR 6828 -TH ITER= -77.811684272269 edel = -0.184337D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.647315311993 HA= 295.266647983605 XC= -24.377456657024 LO= -603.843314468165 NL= 19.699867678778 EW= 203.795255878544 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6829 178 1 4 ---- TOTAL ENERGY FOR 6829 -TH ITER= -78.209098362257 edel = -0.397414D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.203844484829 HA= 293.400711718395 XC= -24.273992364578 LO= -601.261258196313 NL= 18.926340116866 EW= 203.795255878544 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6830 178 1 5 ---- TOTAL ENERGY FOR 6830 -TH ITER= -78.426697997599 edel = -0.217600D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.312863065726 HA= 289.958333094375 XC= -23.955777462199 LO= -596.173526594637 NL= 17.636154020592 EW= 203.795255878544 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 6830) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 21.25 6 1 2 17 decide_correction_vector 0.05500 20.15 6 2 3 15 m_ES_Vnonlocal_W 0.04600 16.85 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04500 16.48 54 4 5 20 prepare_Hloc_phi 0.03900 14.29 6 5 6 11 betar_dot_Psi 0.03500 12.82 10 6 7 8 m_XC_cal_potential 0.02400 8.79 2 7 8 16 evolve_WFs_in_subspace 0.01800 6.59 2 8 9 22 m_CD_softpart 0.00800 2.93 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.20 6 10 Total cputime of ( 6830 )-th iteration 0.27300 / 1483.060 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6831 178 1 6 ---- TOTAL ENERGY FOR 6831 -TH ITER= -78.458921761836 edel = -0.322238D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.342017982899 HA= 289.248163434309 XC= -23.963072641313 LO= -595.501530170243 NL= 17.620243753969 EW= 203.795255878544 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 6831) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05700 21.92 6 1 2 17 decide_correction_vector 0.05600 21.54 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 16.54 54 3 4 15 m_ES_Vnonlocal_W 0.04200 16.15 8 4 5 20 prepare_Hloc_phi 0.04000 15.38 6 5 6 11 betar_dot_Psi 0.03200 12.31 10 6 7 8 m_XC_cal_potential 0.02400 9.23 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.00 2 8 9 22 m_CD_softpart 0.00800 3.08 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.31 6 10 Total cputime of ( 6831 )-th iteration 0.26000 / 1483.320 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6832 178 1 7 ---- TOTAL ENERGY FOR 6832 -TH ITER= -78.526573389097 edel = -0.676516D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.307206678432 HA= 286.698526788978 XC= -23.950621592068 LO= -592.869869106502 NL= 17.492927963519 EW= 203.795255878544 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6833 178 1 8 ---- TOTAL ENERGY FOR 6833 -TH ITER= -78.542777727753 edel = -0.162043D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.261485067866 HA= 285.947504603164 XC= -23.933816540609 LO= -592.064078278529 NL= 17.450871541811 EW= 203.795255878544 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6834 178 1 9 ---- TOTAL ENERGY FOR 6834 -TH ITER= -78.575382963708 edel = -0.326052D-01 : SOLVER = SUBMAT + RMM3 KI= 30.181919071178 HA= 283.864315530343 XC= -23.903397017429 LO= -589.940289375060 NL= 17.426812948717 EW= 203.795255878544 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 867, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 6834) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04300 25.15 8 1 2 11 betar_dot_Psi 0.03300 19.30 10 2 3 13 m_ES_WF_in_Rspace(1) 0.03100 18.13 36 3 4 8 m_XC_cal_potential 0.02400 14.04 2 4 5 16 evolve_WFs_in_subspace 0.01700 9.94 2 5 6 22 m_CD_softpart 0.00700 4.09 1 6 7 12 energy_eigen_values 0.00600 3.51 2 7 8 10 modified_gram_schmidt 0.00300 1.75 2 8 9 25 m_CD_mix_pulay 0.00100 0.58 1 9 Total cputime of ( 6834 )-th iteration 0.17100 / 1484.014 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6835 178 1 10 ---- TOTAL ENERGY FOR 6835 -TH ITER= -78.587400046456 edel = -0.120171D-01 : SOLVER = SUBMAT + RMM3 KI= 30.138343253770 HA= 282.628008274207 XC= -23.887665414697 LO= -588.669022884200 NL= 17.407680845920 EW= 203.795255878544 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 645, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 6835) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.00 8 1 2 11 betar_dot_Psi 0.03200 20.00 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 16.88 36 3 4 8 m_XC_cal_potential 0.02400 15.00 2 4 5 16 evolve_WFs_in_subspace 0.01200 7.50 2 5 6 22 m_CD_softpart 0.00700 4.38 1 6 7 12 energy_eigen_values 0.00500 3.12 2 7 8 10 modified_gram_schmidt 0.00200 1.25 2 8 9 25 m_CD_mix_pulay 0.00100 0.62 1 9 Total cputime of ( 6835 )-th iteration 0.16000 / 1484.174 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6836 178 1 11 ---- TOTAL ENERGY FOR 6836 -TH ITER= -78.594135015787 edel = -0.673497D-02 : SOLVER = SUBMAT + RMM3 KI= 30.133463383984 HA= 282.149036098102 XC= -23.885143152971 LO= -588.190285649714 NL= 17.403538426267 EW= 203.795255878544 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3020, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6837 178 1 12 ---- TOTAL ENERGY FOR 6837 -TH ITER= -78.599228742795 edel = -0.509373D-02 : SOLVER = SUBMAT + RMM3 KI= 30.115339371934 HA= 280.905248518303 XC= -23.877601073917 LO= -586.936986330886 NL= 17.399514893227 EW= 203.795255878544 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4139, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6838 178 1 13 ---- TOTAL ENERGY FOR 6838 -TH ITER= -78.603870014754 edel = -0.464127D-02 : SOLVER = SUBMAT + RMM3 KI= 30.086391517979 HA= 279.987009278933 XC= -23.865498286134 LO= -586.002551168619 NL= 17.395522764542 EW= 203.795255878544 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4128, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6839 178 1 14 ---- TOTAL ENERGY FOR 6839 -TH ITER= -78.604562150715 edel = -0.692136D-03 : SOLVER = SUBMAT + RMM3 KI= 30.069423326267 HA= 279.617518719036 XC= -23.858249190533 LO= -585.615109557339 NL= 17.386598673309 EW= 203.795255878544 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2516, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6840 178 1 15 ---- TOTAL ENERGY FOR 6840 -TH ITER= -78.604830302065 edel = -0.268151D-03 : SOLVER = SUBMAT + RMM3 KI= 30.062214204643 HA= 279.915128669480 XC= -23.855887300124 LO= -585.902568568931 NL= 17.381026814323 EW= 203.795255878544 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2179, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6841 178 1 16 ---- TOTAL ENERGY FOR 6841 -TH ITER= -78.604895863673 edel = -0.655616D-04 : SOLVER = SUBMAT + RMM3 KI= 30.051403909970 HA= 279.838147253561 XC= -23.852155248863 LO= -585.811856950157 NL= 17.374309293272 EW= 203.795255878544 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6842 178 1 17 ---- TOTAL ENERGY FOR 6842 -TH ITER= -78.605063712573 edel = -0.167849D-03 : SOLVER = SUBMAT + RMM3 KI= 30.050352925568 HA= 279.743000672408 XC= -23.852234454797 LO= -585.715130113827 NL= 17.373691379531 EW= 203.795255878544 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6843 178 1 18 ---- TOTAL ENERGY FOR 6843 -TH ITER= -78.605135016866 edel = -0.713043D-04 : SOLVER = SUBMAT + RMM3 KI= 30.044393592383 HA= 279.585054531545 XC= -23.850018203285 LO= -585.549641158282 NL= 17.369820342229 EW= 203.795255878544 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6844 178 1 19 ---- TOTAL ENERGY FOR 6844 -TH ITER= -78.605171952401 edel = -0.369355D-04 : SOLVER = SUBMAT + RMM3 KI= 30.042998284784 HA= 279.552621261853 XC= -23.849322490686 LO= -585.517541075982 NL= 17.370816189084 EW= 203.795255878544 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6845 178 1 20 ---- TOTAL ENERGY FOR 6845 -TH ITER= -78.605176213614 edel = -0.426121D-05 : SOLVER = SUBMAT + RMM3 KI= 30.040958981064 HA= 279.470808690440 XC= -23.848432632632 LO= -585.433532186945 NL= 17.369765055916 EW= 203.795255878544 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6846 178 1 21 ---- TOTAL ENERGY FOR 6846 -TH ITER= -78.605183148037 edel = -0.693442D-05 : SOLVER = SUBMAT + RMM3 KI= 30.042263286241 HA= 279.481549995790 XC= -23.848970703413 LO= -585.445864369813 NL= 17.370582764615 EW= 203.795255878544 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6847 178 1 22 ---- TOTAL ENERGY FOR 6847 -TH ITER= -78.605185254771 edel = -0.210673D-05 : SOLVER = SUBMAT + RMM3 KI= 30.042706224004 HA= 279.489187850663 XC= -23.849113346101 LO= -585.454001876887 NL= 17.370780015006 EW= 203.795255878544 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6848 178 1 23 ---- TOTAL ENERGY FOR 6848 -TH ITER= -78.605185892828 edel = -0.638058D-06 : SOLVER = SUBMAT + RMM3 KI= 30.042805459961 HA= 279.497864816619 XC= -23.849150203496 LO= -585.462693210812 NL= 17.370731366357 EW= 203.795255878544 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6849 178 1 24 ---- TOTAL ENERGY FOR 6849 -TH ITER= -78.605186166103 edel = -0.273275D-06 : SOLVER = SUBMAT + RMM3 KI= 30.042636532781 HA= 279.499721426243 XC= -23.849085426343 LO= -585.464322079144 NL= 17.370607501815 EW= 203.795255878544 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6850 178 1 25 ---- TOTAL ENERGY FOR 6850 -TH ITER= -78.605186282367 edel = -0.116264D-06 : SOLVER = SUBMAT + RMM3 KI= 30.042580045812 HA= 279.499660540606 XC= -23.849058883307 LO= -585.464206619091 NL= 17.370582755068 EW= 203.795255878544 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6851 178 1 26 ---- TOTAL ENERGY FOR 6851 -TH ITER= -78.605186350968 edel = -0.686005D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042561247887 HA= 279.503138574879 XC= -23.849049480146 LO= -585.467653024292 NL= 17.370560452161 EW= 203.795255878544 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6852 178 1 27 ---- TOTAL ENERGY FOR 6852 -TH ITER= -78.605186379241 edel = -0.282729D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042580886232 HA= 279.503639512422 XC= -23.849057149815 LO= -585.468181927159 NL= 17.370576420536 EW= 203.795255878544 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 6852) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 23.81 8 1 2 11 betar_dot_Psi 0.03100 18.45 10 2 3 13 m_ES_WF_in_Rspace(1) 0.03000 17.86 36 3 4 8 m_XC_cal_potential 0.02300 13.69 2 4 5 16 evolve_WFs_in_subspace 0.01300 7.74 2 5 6 10 modified_gram_schmidt 0.00900 5.36 2 6 7 22 m_CD_softpart 0.00800 4.76 1 7 8 12 energy_eigen_values 0.00400 2.38 2 8 9 25 m_CD_mix_pulay 0.00200 1.19 1 9 Total cputime of ( 6852 )-th iteration 0.16800 / 1486.907 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6853 178 1 28 ---- TOTAL ENERGY FOR 6853 -TH ITER= -78.605186399615 edel = -0.203745D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042573679247 HA= 279.502545409586 XC= -23.849053468741 LO= -585.467082059269 NL= 17.370574161017 EW= 203.795255878544 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 6853) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.62 8 1 2 11 betar_dot_Psi 0.03200 20.00 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 16.88 36 3 4 8 m_XC_cal_potential 0.02400 15.00 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.12 2 5 6 22 m_CD_softpart 0.00700 4.38 1 6 7 12 energy_eigen_values 0.00500 3.12 2 7 8 10 modified_gram_schmidt 0.00200 1.25 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 10 25 m_CD_mix_pulay 0.00100 0.62 1 10 Total cputime of ( 6853 )-th iteration 0.16000 / 1487.067 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6854 178 1 29 ---- TOTAL ENERGY FOR 6854 -TH ITER= -78.605186414663 edel = -0.150481D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042542827009 HA= 279.502242032027 XC= -23.849041788791 LO= -585.466741815172 NL= 17.370556451720 EW= 203.795255878544 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6855 178 1 30 ---- TOTAL ENERGY FOR 6855 -TH ITER= -78.605186424711 edel = -0.100482D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042549396414 HA= 279.501454711406 XC= -23.849044139508 LO= -585.465961299532 NL= 17.370559027964 EW= 203.795255878544 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6856 178 1 31 ---- TOTAL ENERGY FOR 6856 -TH ITER= -78.605186426443 edel = -0.173218D-08 : SOLVER = SUBMAT + RMM3 KI= 30.042548300960 HA= 279.500801852043 XC= -23.849043698721 LO= -585.465305187765 NL= 17.370556428496 EW= 203.795255878544 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1732D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.992558218264D-03 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 6856 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.295709 5.402527 12.036559 0.000000 0.000000 0.000993 0.000993 !forc 2 11 9.866715 1.800842 33.560465 -0.000000 0.000000 -0.000993 0.000993 !forc 3 2 8.414985 5.402527 10.626600 -0.000105 0.000000 0.000850 0.000857 !forc 4 12 5.747439 1.800842 34.970424 0.000105 0.000000 -0.000850 0.000857 !forc 5 4 10.473249 1.800842 9.126579 0.000013 0.000000 0.000694 0.000694 !forc 6 14 3.689175 5.402527 36.470445 -0.000013 0.000000 -0.000694 0.000694 !forc 7 13 10.352308 5.402527 36.295717 -0.000031 0.000000 -0.000673 0.000674 !forc 8 3 3.810117 1.800842 9.301307 0.000031 0.000000 0.000673 0.000674 !forc 9 5 0.062838 1.800842 6.851587 0.000027 0.000000 0.000603 0.000604 !forc 10 15 -0.141687 5.402527 38.769089 -0.000027 0.000000 -0.000603 0.000604 STRESS TENSOR KI 0.0042523971 0.0000000000 0.0000092884 0.0000000000 0.0042648243 0.0000000000 0.0000092884 0.0000000000 0.0043215010 STRESS TENSOR G1 -0.0004219533 -0.0000000000 -0.0000045126 -0.0000000000 -0.0004202533 0.0000000000 -0.0000045126 0.0000000000 -0.0004320351 STRESS TENSOR G2 0.0002990216 0.0000000000 0.0000029923 0.0000000000 0.0002989223 0.0000000000 0.0000029923 0.0000000000 0.0003051009 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014382884 -0.0000000000 0.0000000000 -0.0000000000 -0.0014382884 0.0000000000 0.0000000000 0.0000000000 -0.0014382884 STRESS TENSOR XC -0.0015612202 -0.0000000000 -0.0000015203 -0.0000000000 -0.0015596194 0.0000000000 -0.0000015203 0.0000000000 -0.0015652226 STRESS TENSOR LO -0.1206601984 -0.0000000000 0.0010961434 -0.0000000000 -0.1225901797 0.0000000000 0.0010961434 0.0000000000 0.1162378754 STRESS TENSOR HA 0.0582072104 0.0000000000 -0.0003656582 0.0000000000 0.0590129262 0.0000000000 -0.0003656582 0.0000000000 -0.0574978623 STRESS TENSOR NL 0.0052055200 0.0000000000 -0.0000526259 0.0000000000 0.0052092505 0.0000000000 -0.0000526259 0.0000000000 0.0051752650 STRESS TENSOR EW 0.0545568754 0.0000000000 -0.0006855663 0.0000000000 0.0556624264 0.0000000000 -0.0006855663 0.0000000000 -0.0666732171 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000005843 -0.0000000000 0.0000000611 -0.0000000000 -0.0000003718 0.0000000000 0.0000000611 0.0000000000 -0.0000016606 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000005843 -0.0000000000 0.0000000611 -0.0000000000 -0.0000003718 0.0000000000 0.0000000611 0.0000000000 -0.0000016606 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.29570911 5.40252679 12.03655918 0.3030997 0.7500000 0.2639971 !ion 2 8.41498507 5.40252679 10.62659987 0.5921785 0.7500000 0.2332409 !ion 3 3.81011667 1.80084226 9.30130717 0.2686701 0.2500000 0.2040229 !ion 4 10.47324921 1.80084226 9.12657921 0.7365250 0.2500000 0.2004354 !ion 5 0.06283752 1.80084226 6.85158693 0.0052439 0.2500000 0.1501887 !ion 6 6.98935958 1.80084226 6.17760495 0.4915331 0.2500000 0.1356672 !ion 7 0.00096272 5.40252679 4.20485069 0.0005779 0.7500000 0.0921701 !ion 8 7.13333027 5.40252679 3.60400329 0.5013302 0.7500000 0.0792593 !ion 9 3.37120309 5.40252679 1.29109642 0.2368780 0.7500000 0.0284235 !ion 10 10.88087056 5.40252679 1.27866625 0.7641951 0.7500000 0.0284244 !ion 11 9.86671517 1.80084226 33.56046479 0.6969003 0.2500000 0.7360029 !ion 12 5.74743921 1.80084226 34.97042410 0.4078215 0.2500000 0.7667591 !ion 13 10.35230761 5.40252679 36.29571680 0.7313299 0.7500000 0.7959771 !ion 14 3.68917507 5.40252679 36.47044476 0.2634750 0.7500000 0.7995646 !ion 15 -0.14168665 5.40252679 38.76908887 -0.0052439 0.7500000 0.8498113 !ion 16 7.17306470 5.40252679 39.41941902 0.5084669 0.7500000 0.8643328 !ion 17 -0.07981185 1.80084226 41.41582511 -0.0005779 0.2500000 0.9078299 !ion 18 7.02909401 1.80084226 41.99302068 0.4986698 0.2500000 0.9207407 !ion 19 10.79122118 1.80084226 44.30592754 0.7631220 0.2500000 0.9715765 !ion 20 3.28155372 1.80084226 44.31835772 0.2358049 0.2500000 0.9715756 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05524689 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.007433 0.018301 0.025326 0.072496 0.083851 0.100322 ik = 2 0.031299 0.044215 0.050832 0.100122 0.101432 0.131449 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 13 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.04000 8 2 3 11 betar_dot_Psi 0.03100 10 3 4 13 m_ES_WF_in_Rspace(1) 0.03000 36 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01200 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00500 2 8 9 10 modified_gram_schmidt 0.00300 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 23 m_CD_hardpart 0.00100 1 11 12 28 m_Force_term_Elocal_and_Epc 0.00100 1 12 13 30 m_CD_wd_chgq 0.00100 1 13 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303100 0.750000 0.263997 4.2957 5.4025 12.0366 1 1 1 !** 2 0.592178 0.750000 0.233241 8.4150 5.4025 10.6266 1 1 1 !** 3 0.268670 0.250000 0.204023 3.8101 1.8008 9.3013 1 1 1 !** 4 0.736525 0.250000 0.200435 10.4732 1.8008 9.1266 1 1 1 !** 5 0.005244 0.250000 0.150189 0.0628 1.8008 6.8516 1 1 1 !** 6 0.491533 0.250000 0.135667 6.9894 1.8008 6.1776 1 1 1 !** 7 0.000578 0.750000 0.092170 0.0010 5.4025 4.2049 1 1 1 !** 8 0.501330 0.750000 0.079259 7.1333 5.4025 3.6040 1 1 1 !** 9 0.236878 0.750000 0.028423 3.3712 5.4025 1.2911 1 1 1 !** 10 0.764195 0.750000 0.028424 10.8809 5.4025 1.2787 1 1 1 !** 11 0.696900 0.250000 0.736003 9.8667 1.8008 33.5605 1 1 1 !** 12 0.407822 0.250000 0.766759 5.7474 1.8008 34.9704 1 1 1 !** 13 0.731330 0.750000 0.795977 10.3523 5.4025 36.2957 1 1 1 !** 14 0.263475 0.750000 0.799565 3.6892 5.4025 36.4704 1 1 1 !** 15 -0.005244 0.750000 0.849811 -0.1417 5.4025 38.7691 1 1 1 !** 16 0.508467 0.750000 0.864333 7.1731 5.4025 39.4194 1 1 1 !** 17 -0.000578 0.250000 0.907830 -0.0798 1.8008 41.4158 1 1 1 !** 18 0.498670 0.250000 0.920741 7.0291 1.8008 41.9930 1 1 1 !** 19 0.763122 0.250000 0.971577 10.7912 1.8008 44.3059 1 1 1 !** 20 0.235805 0.250000 0.971576 3.2816 1.8008 44.3184 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2412734080 -0.0000000000 -0.0236518335 b_vector -0.0000000000 7.2033690469 -0.0000000000 c_vector -0.0788491291 0.0000000000 45.6206758027 -- stress tensor obtained from iteration_unit_cell 178 -- 0.0000005843 -0.0000000000 0.0000000611 -0.0000000000 -0.0000003718 0.0000000000 0.0000000611 0.0000000000 -0.0000016606 -- current cps and pos -- 4.2957091066 5.4025267852 12.0365591793 0.3030996546 0.7500000000 0.2639971423 8.4149850666 5.4025267852 10.6265998651 0.5921784987 0.7500000000 0.2332408669 3.8101166724 1.8008422617 9.3013071691 0.2686700542 0.2500000000 0.2040228810 10.4732492061 1.8008422617 9.1265792060 0.7365249626 0.2500000000 0.2004354212 0.0628375185 1.8008422617 6.8515869320 0.0052438968 0.2500000000 0.1501887212 6.9893595773 1.8008422617 6.1776049501 0.4915330687 0.2500000000 0.1356672276 0.0009627196 5.4025267852 4.2048506911 0.0005779157 0.7500000000 0.0921701462 7.1333302657 5.4025267852 3.6040032880 0.5013301539 0.7500000000 0.0792592526 3.3712030943 5.4025267852 1.2910964245 0.2368779930 0.7500000000 0.0284234944 10.8808705599 5.4025267852 1.2786662534 0.7641951312 0.7500000000 0.0284244117 9.8667151723 1.8008422617 33.5604647899 0.6969003454 0.2500000000 0.7360028577 5.7474392123 1.8008422617 34.9704241041 0.4078215013 0.2500000000 0.7667591331 10.3523076064 5.4025267852 36.2957168001 0.7313299458 0.7500000000 0.7959771190 3.6891750728 5.4025267852 36.4704447632 0.2634750374 0.7500000000 0.7995645788 -0.1416866476 5.4025267852 38.7690888707 -0.0052438968 0.7500000000 0.8498112788 7.1730647016 5.4025267852 39.4194190191 0.5084669313 0.7500000000 0.8643327724 -0.0798118487 1.8008422617 41.4158251117 -0.0005779157 0.2500000000 0.9078298538 7.0290940131 1.8008422617 41.9930206812 0.4986698461 0.2500000000 0.9207407474 10.7912211845 1.8008422617 44.3059275448 0.7631220070 0.2500000000 0.9715765056 3.2815537190 1.8008422617 44.3183577158 0.2358048688 0.2500000000 0.9715755883 -- max. stress : 0.0000016606 -- -- force acting on the unit cell -- a_vector 0.0000083190 0.0000000000 0.0000009094 b_vector -0.0000000000 -0.0000026785 0.0000000000 c_vector 0.0000027414 -0.0000000000 -0.0000757645 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0016210695 0.0000000000 0.0000983350 b_vector -0.0000000000 -0.0008397485 0.0000000000 c_vector 0.0002938518 0.0000000000 -0.0073342676 max: 0.0073342676 -- new lattice -- a_vector 14.2428944775 -0.0000000000 -0.0235534985 b_vector -0.0000000000 7.2025292983 -0.0000000000 c_vector -0.0785552774 0.0000000000 45.6133415351 -- new cps and pos -- 4.2962780282 5.4018969738 12.0346527590 0.3030996546 0.7500000000 0.2639971423 8.4160135673 5.4018969738 10.6249474461 0.5921784987 0.7500000000 0.2332408669 3.8106121578 1.8006323246 9.2998372303 0.2686700542 0.2500000000 0.2040228810 10.4745020626 1.8006323246 9.1251815852 0.7365249626 0.2500000000 0.2004354212 0.0628901524 1.8006323246 6.8504859234 0.0052438968 0.2500000000 0.1501887212 6.9901962526 1.8006323246 6.1766582653 0.4915330687 0.2500000000 0.1356672276 0.0009907408 5.4018969738 4.2041747474 0.0005779157 0.7500000000 0.0921701462 7.1341662472 5.4018969738 3.6034712778 0.5013301539 0.7500000000 0.0792592526 3.3715954423 5.4018969738 1.2909112523 0.2368779930 0.7500000000 0.0284234944 10.8821177258 5.4018969738 1.2785329283 0.7641951312 0.7500000000 0.0284244117 9.8680611719 1.8006323246 33.5551352777 0.6969003454 0.2500000000 0.7360028577 5.7483256328 1.8006323246 34.9648405905 0.4078215013 0.2500000000 0.7667591331 10.3537270424 5.4018969738 36.2899508063 0.7313299458 0.7500000000 0.7959771190 3.6898371376 5.4018969738 36.4646064515 0.2634750374 0.7500000000 0.7995645788 -0.1414454298 5.4018969738 38.7628556117 -0.0052438968 0.7500000000 0.8498112788 7.1741429476 5.4018969738 39.4131297713 0.5084669313 0.7500000000 0.8643327724 -0.0795460181 1.8006323246 41.4091667877 -0.0005779157 0.2500000000 0.9078298538 7.0301729529 1.8006323246 41.9863167588 0.4986698461 0.2500000000 0.9207407474 10.7927437578 1.8006323246 44.2988767843 0.7631220070 0.2500000000 0.9715765056 3.2822214743 1.8006323246 44.3112551083 0.2358048688 0.2500000000 0.9715755883 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4411 0.0000 0.0002 14.2429 -0.0000 -0.0786 0.0000 0.8724 0.0000 -0.0000 7.2025 0.0000 0.0008 -0.0000 0.1377 -0.0236 -0.0000 45.6133 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.24291 a2= 7.20253 a3= 45.61341 a.u. a = 90.00000 b = 90.19342 g = 90.00000 deg. axis angle 19.21609 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4411 0.0000 0.0002 14.2429 -0.0000 -0.0786 0.0000 0.8724 0.0000 -0.0000 7.2025 0.0000 0.0008 -0.0000 0.1377 -0.0236 -0.0000 45.6133 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.296278028 5.401896974 12.034652759 0.000000000 2 8.416013567 5.401896974 10.624947446 0.000000000 3 3.810612158 1.800632325 9.299837230 0.000000000 4 10.474502063 1.800632325 9.125181585 0.000000000 5 0.062890152 1.800632325 6.850485923 0.000000000 6 6.990196253 1.800632325 6.176658265 0.000000000 7 0.000990741 5.401896974 4.204174747 0.000000000 8 7.134166247 5.401896974 3.603471278 0.000000000 9 3.371595442 5.401896974 1.290911252 0.000000000 10 10.882117726 5.401896974 1.278532928 0.000000000 11 9.868061172 1.800632325 33.555135278 0.000000000 12 5.748325633 1.800632325 34.964840591 0.000000000 13 10.353727042 5.401896974 36.289950806 0.000000000 14 3.689837138 5.401896974 36.464606451 0.000000000 15 -0.141445430 5.401896974 38.762855612 0.000000000 16 7.174142948 5.401896974 39.413129771 0.000000000 17 -0.079546018 1.800632325 41.409166788 0.000000000 18 7.030172953 1.800632325 41.986316759 0.000000000 19 10.792743758 1.800632325 44.298876784 0.000000000 20 3.282221474 1.800632325 44.311255108 0.000000000 === Symmetrized internal coordinates === 1 0.303099655 0.750000000 0.263997142 2 0.592178499 0.750000000 0.233240867 3 0.268670054 0.250000000 0.204022881 4 0.736524963 0.250000000 0.200435421 5 0.005243897 0.250000000 0.150188721 6 0.491533069 0.250000000 0.135667228 7 0.000577916 0.750000000 0.092170146 8 0.501330154 0.750000000 0.079259253 9 0.236877993 0.750000000 0.028423494 10 0.764195131 0.750000000 0.028424412 11 0.696900345 0.250000000 0.736002858 12 0.407821501 0.250000000 0.766759133 13 0.731329946 0.750000000 0.795977119 14 0.263475037 0.750000000 0.799564579 15 -0.005243897 0.750000000 0.849811279 16 0.508466931 0.750000000 0.864332772 17 -0.000577916 0.250000000 0.907829854 18 0.498669846 0.250000000 0.920740747 19 0.763122007 0.250000000 0.971576506 20 0.235804869 0.250000000 0.971575588 === Lattice parameters === a ,b ,c = 14.24291395 7.20252930 45.61340918 Bohr alpha,beta,gamma = 90.00000000 90.19342471 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 3.6013 0.0000 1.0000 0.0000 0.5000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 3.6013 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 59 KNXP,KNYP,KNZP = 19 10 59 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 59 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5073 40447 40447 !pwBS kgp_reduced = 40447 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40447 !kgp = 40447 !kgp_reduced = 40447 !|| ista_kngp, iend_kngp = 1, 2023, mp_kngp = 2023, kngp = 40447 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 787 n_rGpv = 19 10 59 mmdim = 38 20 118 !pwBS: g_list size = 38 20 118 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 170878656 170873984 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 116526208 170874368 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3271 0.0687 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1090 0.0687 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5082 5082 6235 !# JJT(=sum(iba)) = 10116 MEAN GRV = 3.99997065 !# pwbs kg_gamma = 0 ! iba( 1) = 5034, nbase( 5034, 1) = 6235 ! iba( 2) = 5082, nbase( 5082, 2) = 5731 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2023, mp_kgpm = 2023, kgpm = 40447 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5034 <> !|| ik = 2 iba( 2) = 5082 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002040496414 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2040496414D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40447 newldg = 13421 Ewald sum = 0.203746443637D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 17 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.85800 1 1 2 8 m_XC_cal_potential 0.08700 4 2 3 15 m_ES_Vnonlocal_W 0.04000 8 3 4 11 betar_dot_Psi 0.03700 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03400 42 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 4 m_PP_local_part 0.01400 1 8 9 16 evolve_WFs_in_subspace 0.01200 2 9 10 12 energy_eigen_values 0.01000 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00500 4 12 13 23 m_CD_hardpart 0.00100 1 13 14 25 m_CD_mix_pulay 0.00100 1 14 15 1 m_IS_symm_check_of_pos 0.00100 1 15 16 28 m_Force_term_Elocal_and_Epc 0.00100 1 16 17 30 m_CD_wd_chgq 0.00100 1 17 <> ---- iteration(total, unitcell, ionic, elelctronic) = 6857 179 1 1 ---- TOTAL ENERGY FOR 6857 -TH ITER= -47.795725937400 edel = 0.308095D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.378154219036 HA= 206.017802643008 XC= -21.924063807509 LO= -504.661683752722 NL= 17.647854962134 EW= 203.746443636577 PC= 0.000000000000 EN= -0.000233837924 PHYSICALLY CORRECT ENERGY = -47.795609018438 ### Warning(4202): Number of <> = 1066, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 6857) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.48 6 1 2 17 decide_correction_vector 0.05600 21.71 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04100 15.89 54 3 4 15 m_ES_Vnonlocal_W 0.04000 15.50 8 4 5 20 prepare_Hloc_phi 0.03900 15.12 6 5 6 11 betar_dot_Psi 0.03000 11.63 10 6 7 8 m_XC_cal_potential 0.02400 9.30 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.04 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00800 3.10 6 9 10 22 m_CD_softpart 0.00700 2.71 1 10 Total cputime of ( 6857 )-th iteration 0.25800 / 1488.879 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6858 179 1 2 ---- TOTAL ENERGY FOR 6858 -TH ITER= -76.333951140069 edel = -0.285382D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.533152422820 HA= 295.058320935381 XC= -24.229165750712 LO= -604.213563814930 NL= 20.770861430796 EW= 203.746443636577 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 93, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6859 179 1 3 ---- TOTAL ENERGY FOR 6859 -TH ITER= -77.715091062209 edel = -0.138114D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.610226756944 HA= 297.948170773654 XC= -24.371879720560 LO= -606.329201022529 NL= 19.681148513704 EW= 203.746443636577 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6860 179 1 4 ---- TOTAL ENERGY FOR 6860 -TH ITER= -78.127081151745 edel = -0.411990D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.191783070946 HA= 295.308941474266 XC= -24.268900470796 LO= -603.016433692985 NL= 18.911084830247 EW= 203.746443636577 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6861 179 1 5 ---- TOTAL ENERGY FOR 6861 -TH ITER= -78.431694428743 edel = -0.304613D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.313850945795 HA= 289.711691512486 XC= -23.955369035245 LO= -595.881835582003 NL= 17.633524093647 EW= 203.746443636577 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6862 179 1 6 ---- TOTAL ENERGY FOR 6862 -TH ITER= -78.465759238984 edel = -0.340648D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.347106267732 HA= 288.976458417835 XC= -23.964919167828 LO= -595.192099607891 NL= 17.621251214591 EW= 203.746443636577 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6863 179 1 7 ---- TOTAL ENERGY FOR 6863 -TH ITER= -78.522410534336 edel = -0.566513D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.293162211661 HA= 286.852947083035 XC= -23.945880009933 LO= -592.943685057242 NL= 17.474601601567 EW= 203.746443636577 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6864 179 1 8 ---- TOTAL ENERGY FOR 6864 -TH ITER= -78.526888447435 edel = -0.447791D-02 : SOLVER = SUBMAT + PKOSUGI KI= 30.292445268200 HA= 286.658966371198 XC= -23.945011621537 LO= -592.749117360445 NL= 17.469385258571 EW= 203.746443636577 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6865 179 1 9 ---- TOTAL ENERGY FOR 6865 -TH ITER= -78.515578847189 edel = 0.113096D-01 : SOLVER = SUBMAT + RMM3 KI= 30.289504882626 HA= 287.178270594294 XC= -23.942900996990 LO= -593.260399665601 NL= 17.473502701905 EW= 203.746443636577 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 6865) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.32 8 1 2 11 betar_dot_Psi 0.03000 18.99 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 17.09 36 3 4 8 m_XC_cal_potential 0.02400 15.19 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.23 2 5 6 22 m_CD_softpart 0.00700 4.43 1 6 7 12 energy_eigen_values 0.00500 3.16 2 7 8 10 modified_gram_schmidt 0.00200 1.27 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 6865 )-th iteration 0.15800 / 1490.848 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6866 179 1 10 ---- TOTAL ENERGY FOR 6866 -TH ITER= -78.065646953513 edel = 0.449932D+00 : SOLVER = SUBMAT + RMM3 KI= 30.357915449079 HA= 296.803689756370 XC= -23.957133925590 LO= -602.550795132380 NL= 17.534233262431 EW= 203.746443636577 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6867 179 1 11 ---- TOTAL ENERGY FOR 6867 -TH ITER= -78.404856995601 edel = -0.339210D+00 : SOLVER = SUBMAT + RMM3 KI= 30.287838996644 HA= 290.239401978223 XC= -23.937511240094 LO= -596.238446560330 NL= 17.497416193379 EW= 203.746443636577 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6868 179 1 12 ---- TOTAL ENERGY FOR 6868 -TH ITER= -78.551071050918 edel = -0.146214D+00 : SOLVER = SUBMAT + RMM3 KI= 30.223812359950 HA= 285.185914695972 XC= -23.916478110680 LO= -591.249772198148 NL= 17.459008565411 EW= 203.746443636577 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6869 179 1 13 ---- TOTAL ENERGY FOR 6869 -TH ITER= -78.579164056476 edel = -0.280930D-01 : SOLVER = SUBMAT + RMM3 KI= 30.165785480386 HA= 283.316006912635 XC= -23.894806927386 LO= -589.350192281559 NL= 17.437599122870 EW= 203.746443636577 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6870 179 1 14 ---- TOTAL ENERGY FOR 6870 -TH ITER= -78.475959492725 edel = 0.103205D+00 : SOLVER = SUBMAT + RMM3 KI= 30.213910004300 HA= 287.966843300661 XC= -23.909923768701 LO= -593.958765814948 NL= 17.465533149385 EW= 203.746443636577 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1007, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6871 179 1 15 ---- TOTAL ENERGY FOR 6871 -TH ITER= -78.453217133522 edel = 0.227424D-01 : SOLVER = SUBMAT + RMM3 KI= 30.210382163631 HA= 288.592211542478 XC= -23.907363430207 LO= -594.552969550951 NL= 17.458078504951 EW= 203.746443636577 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3265, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6872 179 1 16 ---- TOTAL ENERGY FOR 6872 -TH ITER= -78.524599043583 edel = -0.713819D-01 : SOLVER = SUBMAT + RMM3 KI= 30.164047882777 HA= 286.035023772561 XC= -23.891005730806 LO= -592.015680137000 NL= 17.436571532307 EW= 203.746443636577 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3740, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 6872) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 22.99 8 1 2 11 betar_dot_Psi 0.03000 17.24 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02600 14.94 36 3 4 8 m_XC_cal_potential 0.02400 13.79 2 4 5 10 modified_gram_schmidt 0.01800 10.34 2 5 6 16 evolve_WFs_in_subspace 0.01300 7.47 2 6 7 22 m_CD_softpart 0.00600 3.45 1 7 8 12 energy_eigen_values 0.00500 2.87 2 8 9 23 m_CD_hardpart 0.00100 0.57 1 9 10 25 m_CD_mix_pulay 0.00100 0.57 1 10 Total cputime of ( 6872 )-th iteration 0.17400 / 1491.972 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6873 179 1 17 ---- TOTAL ENERGY FOR 6873 -TH ITER= -78.546805171500 edel = -0.222061D-01 : SOLVER = SUBMAT + RMM3 KI= 30.135663841546 HA= 284.960415056459 XC= -23.880807142060 LO= -590.922417411680 NL= 17.413896847658 EW= 203.746443636577 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2492, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 6873) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.16 8 1 2 11 betar_dot_Psi 0.03100 19.50 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02600 16.35 36 3 4 8 m_XC_cal_potential 0.02400 15.09 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.18 2 5 6 22 m_CD_softpart 0.00700 4.40 1 6 7 12 energy_eigen_values 0.00400 2.52 2 7 8 10 modified_gram_schmidt 0.00200 1.26 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 10 25 m_CD_mix_pulay 0.00100 0.63 1 10 Total cputime of ( 6873 )-th iteration 0.15900 / 1492.131 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6874 179 1 18 ---- TOTAL ENERGY FOR 6874 -TH ITER= -78.600899876332 edel = -0.540947D-01 : SOLVER = SUBMAT + RMM3 KI= 30.085467717721 HA= 280.841798656493 XC= -23.864081918828 LO= -586.796041802637 NL= 17.385513834342 EW= 203.746443636577 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2119, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6875 179 1 19 ---- TOTAL ENERGY FOR 6875 -TH ITER= -78.598426007605 edel = 0.247387D-02 : SOLVER = SUBMAT + RMM3 KI= 30.021478062332 HA= 277.601744388682 XC= -23.840658376164 LO= -583.481710868994 NL= 17.354277149963 EW= 203.746443636577 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6876 179 1 20 ---- TOTAL ENERGY FOR 6876 -TH ITER= -78.594418362766 edel = 0.400764D-02 : SOLVER = SUBMAT + RMM3 KI= 30.028515198150 HA= 277.360135871520 XC= -23.844686341836 LO= -583.247246538142 NL= 17.362419810965 EW= 203.746443636577 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6877 179 1 21 ---- TOTAL ENERGY FOR 6877 -TH ITER= -78.603227420389 edel = -0.880906D-02 : SOLVER = SUBMAT + RMM3 KI= 30.038082508189 HA= 278.594586186120 XC= -23.847858856025 LO= -584.501468615310 NL= 17.366987720059 EW= 203.746443636577 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6878 179 1 22 ---- TOTAL ENERGY FOR 6878 -TH ITER= -78.603454057924 edel = -0.226638D-03 : SOLVER = SUBMAT + RMM3 KI= 30.036047764775 HA= 278.604424978333 XC= -23.847050623773 LO= -584.509595454688 NL= 17.366275640852 EW= 203.746443636577 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6879 179 1 23 ---- TOTAL ENERGY FOR 6879 -TH ITER= -78.604904217367 edel = -0.145016D-02 : SOLVER = SUBMAT + RMM3 KI= 30.039732528557 HA= 279.135458776835 XC= -23.848390082037 LO= -585.046399885149 NL= 17.368250807850 EW= 203.746443636577 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6880 179 1 24 ---- TOTAL ENERGY FOR 6880 -TH ITER= -78.605100271577 edel = -0.196054D-03 : SOLVER = SUBMAT + RMM3 KI= 30.044775483415 HA= 279.577531428838 XC= -23.850059240190 LO= -585.495463007442 NL= 17.371671427225 EW= 203.746443636577 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6881 179 1 25 ---- TOTAL ENERGY FOR 6881 -TH ITER= -78.605101484818 edel = -0.121324D-05 : SOLVER = SUBMAT + RMM3 KI= 30.045208062012 HA= 279.600211716348 XC= -23.850202357696 LO= -585.518399277671 NL= 17.371636735612 EW= 203.746443636577 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6882 179 1 26 ---- TOTAL ENERGY FOR 6882 -TH ITER= -78.605125761911 edel = -0.242771D-04 : SOLVER = SUBMAT + RMM3 KI= 30.045190582177 HA= 279.567581723444 XC= -23.850163738432 LO= -585.485885660942 NL= 17.371707695265 EW= 203.746443636577 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 6882) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 23.39 8 1 2 8 m_XC_cal_potential 0.03500 20.47 2 2 3 11 betar_dot_Psi 0.03000 17.54 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02600 15.20 36 4 5 16 evolve_WFs_in_subspace 0.01300 7.60 2 5 6 22 m_CD_softpart 0.00700 4.09 1 6 7 12 energy_eigen_values 0.00500 2.92 2 7 8 10 modified_gram_schmidt 0.00200 1.17 2 8 9 25 m_CD_mix_pulay 0.00200 1.17 1 9 10 23 m_CD_hardpart 0.00100 0.58 1 10 Total cputime of ( 6882 )-th iteration 0.17100 / 1493.575 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6883 179 1 27 ---- TOTAL ENERGY FOR 6883 -TH ITER= -78.605155631185 edel = -0.298693D-04 : SOLVER = SUBMAT + RMM3 KI= 30.044582806747 HA= 279.448526302658 XC= -23.849933167589 LO= -585.366165810386 NL= 17.371390600808 EW= 203.746443636577 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 6883) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.16 8 1 2 11 betar_dot_Psi 0.03000 18.87 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 17.61 36 3 4 8 m_XC_cal_potential 0.02300 14.47 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.18 2 5 6 22 m_CD_softpart 0.00700 4.40 1 6 7 12 energy_eigen_values 0.00600 3.77 2 7 8 10 modified_gram_schmidt 0.00200 1.26 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 10 25 m_CD_mix_pulay 0.00100 0.63 1 10 Total cputime of ( 6883 )-th iteration 0.15900 / 1493.734 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6884 179 1 28 ---- TOTAL ENERGY FOR 6884 -TH ITER= -78.605156288141 edel = -0.656956D-06 : SOLVER = SUBMAT + RMM3 KI= 30.044331986214 HA= 279.447806834096 XC= -23.849820102319 LO= -585.365100819802 NL= 17.371182177093 EW= 203.746443636577 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6885 179 1 29 ---- TOTAL ENERGY FOR 6885 -TH ITER= -78.605156450529 edel = -0.162388D-06 : SOLVER = SUBMAT + RMM3 KI= 30.044296325278 HA= 279.449641413161 XC= -23.849806822386 LO= -585.366859281692 NL= 17.371128278533 EW= 203.746443636577 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6886 179 1 30 ---- TOTAL ENERGY FOR 6886 -TH ITER= -78.605155968787 edel = 0.481742D-06 : SOLVER = SUBMAT + RMM3 KI= 30.044204504321 HA= 279.437363120032 XC= -23.849765074440 LO= -585.354485896691 NL= 17.371083741414 EW= 203.746443636577 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6887 179 1 31 ---- TOTAL ENERGY FOR 6887 -TH ITER= -78.605156345505 edel = -0.376717D-06 : SOLVER = SUBMAT + RMM3 KI= 30.044281360665 HA= 279.443959662569 XC= -23.849793060178 LO= -585.361167909762 NL= 17.371119964625 EW= 203.746443636577 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6888 179 1 32 ---- TOTAL ENERGY FOR 6888 -TH ITER= -78.605156547980 edel = -0.202475D-06 : SOLVER = SUBMAT + RMM3 KI= 30.044321587426 HA= 279.450156906517 XC= -23.849806978221 LO= -585.367410567598 NL= 17.371138867320 EW= 203.746443636577 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6889 179 1 33 ---- TOTAL ENERGY FOR 6889 -TH ITER= -78.605156588682 edel = -0.407027D-07 : SOLVER = SUBMAT + RMM3 KI= 30.044336699982 HA= 279.453694718645 XC= -23.849812181881 LO= -585.370964655661 NL= 17.371145193657 EW= 203.746443636577 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6890 179 1 34 ---- TOTAL ENERGY FOR 6890 -TH ITER= -78.605156586702 edel = 0.198042D-08 : SOLVER = SUBMAT + RMM3 KI= 30.044380504024 HA= 279.455875890337 XC= -23.849828245078 LO= -585.373200254549 NL= 17.371171881987 EW= 203.746443636577 PC= 0.000000000000 EN= 0.000000000000 edeltb = 0.1980D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 6890 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.296278 5.401897 12.034653 0.000040 0.000000 0.001045 0.001046 !forc 2 11 9.868061 1.800632 33.555135 -0.000040 0.000000 -0.001045 0.001046 !forc 3 2 8.416014 5.401897 10.624947 -0.000142 0.000000 0.000893 0.000904 !forc 4 12 5.748326 1.800632 34.964841 0.000142 0.000000 -0.000893 0.000904 !forc 5 4 10.474502 1.800632 9.125182 0.000043 0.000000 0.000700 0.000701 !forc 6 14 3.689837 5.401897 36.464606 -0.000043 0.000000 -0.000700 0.000701 !forc 7 5 0.062890 1.800632 6.850486 0.000032 0.000000 0.000652 0.000653 !forc 8 15 -0.141445 5.401897 38.762856 -0.000032 0.000000 -0.000652 0.000653 !forc 9 3 3.810612 1.800632 9.299837 0.000013 0.000000 0.000651 0.000651 !forc 10 13 10.353727 5.401897 36.289951 -0.000013 0.000000 -0.000651 0.000651 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 40447 newldg = 13421 Ewald sum = 0.203544635037D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 6890) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 19.61 8 1 2 11 betar_dot_Psi 0.03700 18.14 12 2 3 8 m_XC_cal_potential 0.03600 17.65 3 3 4 13 m_ES_WF_in_Rspace(1) 0.03100 15.20 42 4 5 26 m_Force_term_drv_of_flmt 0.01500 7.35 1 5 6 16 evolve_WFs_in_subspace 0.01300 6.37 2 6 7 12 energy_eigen_values 0.01000 4.90 4 7 8 22 m_CD_softpart 0.00700 3.43 1 8 9 10 modified_gram_schmidt 0.00400 1.96 4 9 10 25 m_CD_mix_pulay 0.00100 0.49 1 10 Total cputime of ( 6890 )-th iteration 0.20400 / 1494.890 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6891 179 2 1 ---- TOTAL ENERGY FOR 6891 -TH ITER= -78.605181843418 edel = -0.252567D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.041032144113 HA= 279.256864336201 XC= -23.848449659904 LO= -584.969323626105 NL= 17.370059925298 EW= 203.544635036979 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 6891) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05900 22.78 6 1 2 17 decide_correction_vector 0.05500 21.24 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.22 54 3 4 15 m_ES_Vnonlocal_W 0.04100 15.83 8 4 5 20 prepare_Hloc_phi 0.03900 15.06 6 5 6 11 betar_dot_Psi 0.03100 11.97 10 6 7 8 m_XC_cal_potential 0.02400 9.27 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.02 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.70 6 9 10 22 m_CD_softpart 0.00700 2.70 1 10 Total cputime of ( 6891 )-th iteration 0.25900 / 1495.149 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6892 179 2 2 ---- TOTAL ENERGY FOR 6892 -TH ITER= -78.605181980684 edel = -0.137266D-06 : SOLVER = SUBMAT + PKOSUGI KI= 30.040913838231 HA= 279.246926209598 XC= -23.848411431256 LO= -584.959431282958 NL= 17.370185648722 EW= 203.544635036979 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6893 179 2 3 ---- TOTAL ENERGY FOR 6893 -TH ITER= -78.605182054874 edel = -0.741892D-07 : SOLVER = SUBMAT + RMM3 KI= 30.040958667236 HA= 279.248501530530 XC= -23.848431898609 LO= -584.961073307174 NL= 17.370227916163 EW= 203.544635036979 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 6893) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.48 8 1 2 11 betar_dot_Psi 0.03100 19.75 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02600 16.56 36 3 4 8 m_XC_cal_potential 0.02400 15.29 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.28 2 5 6 22 m_CD_softpart 0.00700 4.46 1 6 7 12 energy_eigen_values 0.00400 2.55 2 7 8 10 modified_gram_schmidt 0.00200 1.27 2 8 9 23 m_CD_hardpart 0.00100 0.64 1 9 Total cputime of ( 6893 )-th iteration 0.15700 / 1495.565 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6894 179 2 4 ---- TOTAL ENERGY FOR 6894 -TH ITER= -78.605182110586 edel = -0.557123D-07 : SOLVER = SUBMAT + RMM3 KI= 30.041005600622 HA= 279.250845838736 XC= -23.848448446545 LO= -584.963473291584 NL= 17.370253151206 EW= 203.544635036979 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6895 179 2 5 ---- TOTAL ENERGY FOR 6895 -TH ITER= -78.605182145587 edel = -0.350007D-07 : SOLVER = SUBMAT + RMM3 KI= 30.041081551257 HA= 279.255381148143 XC= -23.848476725198 LO= -584.968112651521 NL= 17.370309494753 EW= 203.544635036979 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6896 179 2 6 ---- TOTAL ENERGY FOR 6896 -TH ITER= -78.605182147598 edel = -0.201082D-08 : SOLVER = SUBMAT + RMM3 KI= 30.041079209648 HA= 279.255298233423 XC= -23.848474662060 LO= -584.968028894230 NL= 17.370308928642 EW= 203.544635036979 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6897 179 2 7 ---- TOTAL ENERGY FOR 6897 -TH ITER= -78.605182147986 edel = -0.388113D-09 : SOLVER = SUBMAT + RMM3 KI= 30.041081957463 HA= 279.255257015305 XC= -23.848475114970 LO= -584.967995019834 NL= 17.370313977071 EW= 203.544635036979 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.3881D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.963118731934D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 6897 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.296418 5.401897 12.038309 -0.000030 0.000000 0.000963 0.000963 !forc 2 11 9.867922 1.800632 33.551479 0.000030 0.000000 -0.000963 0.000963 !forc 3 2 8.415517 5.401897 10.628073 -0.000050 0.000000 0.000805 0.000807 !forc 4 12 5.748822 1.800632 34.961716 0.000050 0.000000 -0.000805 0.000807 !forc 5 3 3.810658 1.800632 9.302114 0.000048 0.000000 0.000712 0.000714 !forc 6 13 10.353681 5.401897 36.287674 -0.000048 0.000000 -0.000712 0.000714 !forc 7 4 10.474651 1.800632 9.127631 -0.000029 0.000000 0.000704 0.000705 !forc 8 14 3.689688 5.401897 36.462157 0.000029 0.000000 -0.000704 0.000705 !forc 9 5 0.063002 1.800632 6.852770 0.000016 0.000000 0.000549 0.000550 !forc 10 15 -0.141557 5.401897 38.760572 -0.000016 0.000000 -0.000549 0.000550 STRESS TENSOR KI 0.0042525689 0.0000000000 0.0000092689 0.0000000000 0.0042658139 0.0000000000 0.0000092689 0.0000000000 0.0043218123 STRESS TENSOR G1 -0.0004220216 -0.0000000000 -0.0000045142 -0.0000000000 -0.0004203378 -0.0000000000 -0.0000045142 -0.0000000000 -0.0004320952 STRESS TENSOR G2 0.0002990683 0.0000000000 0.0000029933 0.0000000000 0.0002989811 0.0000000000 0.0000029933 0.0000000000 0.0003051423 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014384857 -0.0000000000 0.0000000000 -0.0000000000 -0.0014384857 -0.0000000000 0.0000000000 -0.0000000000 -0.0014384857 STRESS TENSOR XC -0.0015614390 -0.0000000000 -0.0000015209 -0.0000000000 -0.0015598423 -0.0000000000 -0.0000015209 -0.0000000000 -0.0015654385 STRESS TENSOR LO -0.1205727348 -0.0000000000 0.0010946027 -0.0000000000 -0.1225026846 -0.0000000000 0.0010946027 -0.0000000000 0.1161479819 STRESS TENSOR HA 0.0581636743 0.0000000000 -0.0003647949 0.0000000000 0.0589701061 0.0000000000 -0.0003647949 0.0000000000 -0.0574536421 STRESS TENSOR NL 0.0052063371 0.0000000000 -0.0000527011 0.0000000000 0.0052098075 0.0000000000 -0.0000527011 0.0000000000 0.0051759588 STRESS TENSOR EW 0.0545119053 0.0000000000 -0.0006848292 0.0000000000 0.0556164442 0.0000000000 -0.0006848292 0.0000000000 -0.0666287041 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000003118 -0.0000000000 0.0000000256 -0.0000000000 -0.0000003552 -0.0000000000 0.0000000256 -0.0000000000 -0.0000020318 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000003118 -0.0000000000 0.0000000256 -0.0000000000 -0.0000003552 -0.0000000000 0.0000000256 -0.0000000000 -0.0000020318 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.29641768 5.40189697 12.03830937 0.3031099 0.7500000 0.2640773 !ion 2 8.41551714 5.40189697 10.62807251 0.5921440 0.7500000 0.2333094 !ion 3 3.81065837 1.80063232 9.30211446 0.2686736 0.2500000 0.2040728 !ion 4 10.47465128 1.80063232 9.12763056 0.7365357 0.2500000 0.2004891 !ion 5 0.06300177 1.80063232 6.85276966 0.0052520 0.2500000 0.1502388 !ion 6 6.99026347 1.80063232 6.17873965 0.4915380 0.2500000 0.1357129 !ion 7 0.00089411 5.40189697 4.20498817 0.0005712 0.7500000 0.0921880 !ion 8 7.13422396 5.40189697 3.60406514 0.5013343 0.7500000 0.0792723 !ion 9 3.37173556 5.40189697 1.29173694 0.2368879 0.7500000 0.0284416 !ion 10 10.88202900 5.40189697 1.27922387 0.7641890 0.7500000 0.0284396 !ion 11 9.86792152 1.80063232 33.55147866 0.6968901 0.2500000 0.7359227 !ion 12 5.74882206 1.80063232 34.96171552 0.4078560 0.2500000 0.7666906 !ion 13 10.35368083 5.40189697 36.28767358 0.7313264 0.7500000 0.7959272 !ion 14 3.68968792 5.40189697 36.46215747 0.2634643 0.7500000 0.7995109 !ion 15 -0.14155705 5.40189697 38.76057187 -0.0052520 0.7500000 0.8497612 !ion 16 7.17407573 5.40189697 39.41104839 0.5084620 0.7500000 0.8642871 !ion 17 -0.07944939 1.80063232 41.40835337 -0.0005712 0.2500000 0.9078120 !ion 18 7.03011524 1.80063232 41.98572290 0.4986657 0.2500000 0.9207277 !ion 19 10.79260364 1.80063232 44.29805110 0.7631121 0.2500000 0.9715584 !ion 20 3.28231020 1.80063232 44.31056417 0.2358110 0.2500000 0.9715604 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05498875 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.007463 0.018327 0.025350 0.072538 0.083888 0.100348 ik = 2 0.031320 0.044238 0.050857 0.100187 0.101504 0.131459 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.04100 8 2 3 11 betar_dot_Psi 0.03000 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02900 36 4 5 26 m_Force_term_drv_of_flmt 0.01500 1 5 6 16 evolve_WFs_in_subspace 0.01300 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00500 2 8 9 10 modified_gram_schmidt 0.00200 2 9 10 28 m_Force_term_Elocal_and_Epc 0.00100 1 10 11 30 m_CD_wd_chgq 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303110 0.750000 0.264077 4.2964 5.4019 12.0383 1 1 1 !** 2 0.592144 0.750000 0.233309 8.4155 5.4019 10.6281 1 1 1 !** 3 0.268674 0.250000 0.204073 3.8107 1.8006 9.3021 1 1 1 !** 4 0.736536 0.250000 0.200489 10.4747 1.8006 9.1276 1 1 1 !** 5 0.005252 0.250000 0.150239 0.0630 1.8006 6.8528 1 1 1 !** 6 0.491538 0.250000 0.135713 6.9903 1.8006 6.1787 1 1 1 !** 7 0.000571 0.750000 0.092188 0.0009 5.4019 4.2050 1 1 1 !** 8 0.501334 0.750000 0.079272 7.1342 5.4019 3.6041 1 1 1 !** 9 0.236888 0.750000 0.028442 3.3717 5.4019 1.2917 1 1 1 !** 10 0.764189 0.750000 0.028440 10.8820 5.4019 1.2792 1 1 1 !** 11 0.696890 0.250000 0.735923 9.8679 1.8006 33.5515 1 1 1 !** 12 0.407856 0.250000 0.766691 5.7488 1.8006 34.9617 1 1 1 !** 13 0.731326 0.750000 0.795927 10.3537 5.4019 36.2877 1 1 1 !** 14 0.263464 0.750000 0.799511 3.6897 5.4019 36.4622 1 1 1 !** 15 -0.005252 0.750000 0.849761 -0.1416 5.4019 38.7606 1 1 1 !** 16 0.508462 0.750000 0.864287 7.1741 5.4019 39.4110 1 1 1 !** 17 -0.000571 0.250000 0.907812 -0.0794 1.8006 41.4084 1 1 1 !** 18 0.498666 0.250000 0.920728 7.0301 1.8006 41.9857 1 1 1 !** 19 0.763112 0.250000 0.971558 10.7926 1.8006 44.2981 1 1 1 !** 20 0.235811 0.250000 0.971560 3.2823 1.8006 44.3106 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2428944775 -0.0000000000 -0.0235534985 b_vector -0.0000000000 7.2025292983 -0.0000000000 c_vector -0.0785552774 0.0000000000 45.6133415351 -- stress tensor obtained from iteration_unit_cell 179 -- 0.0000003118 -0.0000000000 0.0000000256 -0.0000000000 -0.0000003552 -0.0000000000 0.0000000256 -0.0000000000 -0.0000020318 -- current cps and pos -- 4.2964176762 5.4018969738 12.0383093730 0.3031099015 0.7500000000 0.2640773130 8.4155171434 5.4018969738 10.6280725127 0.5921440223 0.7500000000 0.2333093612 3.8106583700 1.8006323246 9.3021144570 0.2686735742 0.2500000000 0.2040728073 10.4746512842 1.8006323246 9.1276305619 0.7365357357 0.2500000000 0.2004891167 0.0630017702 1.8006323246 6.8527696640 0.0052520097 0.2500000000 0.1502387928 6.9902634745 1.8006323246 6.1787396487 0.4915380400 0.2500000000 0.1357128612 0.0008941139 5.4018969738 4.2049881700 0.0005712298 0.7500000000 0.0921879758 7.1342239641 5.4018969738 3.6040651360 0.5013342780 0.7500000000 0.0792722741 3.3717355583 5.4018969738 1.2917369364 0.2368879304 0.7500000000 0.0284416013 10.8820290005 5.4018969738 1.2792238684 0.7641889852 0.7500000000 0.0284395563 9.8679215240 1.8006323246 33.5514786636 0.6968900985 0.2500000000 0.7359226870 5.7488220568 1.8006323246 34.9617155240 0.4078559777 0.2500000000 0.7666906388 10.3536808301 5.4018969738 36.2876735796 0.7313264258 0.7500000000 0.7959271927 3.6896879160 5.4018969738 36.4621574747 0.2634642643 0.7500000000 0.7995108833 -0.1415570476 5.4018969738 38.7605718711 -0.0052520097 0.7500000000 0.8497612072 7.1740757256 5.4018969738 39.4110483879 0.5084619600 0.7500000000 0.8642871388 -0.0794493913 1.8006323246 41.4083533651 -0.0005712298 0.2500000000 0.9078120242 7.0301152360 1.8006323246 41.9857229007 0.4986657220 0.2500000000 0.9207277259 10.7926036418 1.8006323246 44.2980511002 0.7631120696 0.2500000000 0.9715583987 3.2823101997 1.8006323246 44.3105641682 0.2358110148 0.2500000000 0.9715604437 -- max. stress : 0.0000020318 -- -- force acting on the unit cell -- a_vector 0.0000044398 0.0000000000 0.0000004122 b_vector -0.0000000000 -0.0000025584 0.0000000000 c_vector 0.0000011423 -0.0000000000 -0.0000926770 !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0019471186 0.0000000000 0.0001177688 b_vector -0.0000000000 -0.0010108716 0.0000000000 c_vector 0.0003518070 0.0000000000 -0.0088360941 max: 0.0088360941 -- new lattice -- a_vector 14.2448415961 -0.0000000000 -0.0234357297 b_vector -0.0000000000 7.2015184267 -0.0000000000 c_vector -0.0782034704 0.0000000000 45.6045054410 -- new cps and pos -- 4.2971007713 5.4011388201 12.0360116579 0.3031099015 0.7500000000 0.2640773130 8.4167521979 5.4011388201 10.6260807053 0.5921440223 0.7500000000 0.2333093612 3.8112533036 1.8003796067 9.3003428918 0.2686735742 0.2500000000 0.2040728073 10.4761559401 1.8003796067 9.1259457621 0.7365357357 0.2500000000 0.2004891167 0.0630648516 1.8003796067 6.8514427584 0.0052520097 0.2500000000 0.1502387928 6.9912683021 1.8003796067 6.1775983649 0.4915380400 0.2500000000 0.1357128612 0.0009276586 5.4011388201 4.2041736556 0.0005712298 0.7500000000 0.0921879758 7.1352280100 5.4011388201 3.6034237202 0.5013342780 0.7500000000 0.0792722741 3.3722068132 5.4011388201 1.2915135217 0.2368879304 0.7500000000 0.0284416013 10.8835269723 5.4011388201 1.2790625714 0.7641889852 0.7500000000 0.0284395563 9.8695373544 1.8003796067 33.5450580534 0.6968900985 0.2500000000 0.7359226870 5.7498859278 1.8003796067 34.9549890060 0.4078559777 0.2500000000 0.7666906388 10.3553848221 5.4011388201 36.2807268195 0.7313264258 0.7500000000 0.7959271927 3.6904821857 5.4011388201 36.4551239491 0.2634642643 0.7500000000 0.7995108833 -0.1412683220 5.4011388201 38.7530626826 -0.0052520097 0.7500000000 0.8497612072 7.1753698236 5.4011388201 39.4034713463 0.5084619600 0.7500000000 0.8642871388 -0.0791311289 1.8003796067 41.4003317853 -0.0005712298 0.2500000000 0.9078120242 7.0314101158 1.8003796067 41.9776459911 0.4986657220 0.2500000000 0.9207277259 10.7944313126 1.8003796067 44.2895561895 0.7631120696 0.2500000000 0.9715583987 3.2831111534 1.8003796067 44.3020071398 0.2358110148 0.2500000000 0.9715604437 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4411 0.0000 0.0002 14.2448 -0.0000 -0.0782 0.0000 0.8725 0.0000 -0.0000 7.2015 0.0000 0.0008 -0.0000 0.1378 -0.0234 -0.0000 45.6045 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.24486 a2= 7.20152 a3= 45.60457 a.u. a = 90.00000 b = 90.19252 g = 90.00000 deg. axis angle 19.22128 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4411 0.0000 0.0002 14.2448 -0.0000 -0.0782 0.0000 0.8725 0.0000 -0.0000 7.2015 0.0000 0.0008 -0.0000 0.1378 -0.0234 -0.0000 45.6045 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.297100771 5.401138820 12.036011658 0.000000000 2 8.416752198 5.401138820 10.626080705 0.000000000 3 3.811253304 1.800379607 9.300342892 0.000000000 4 10.476155940 1.800379607 9.125945762 0.000000000 5 0.063064852 1.800379607 6.851442758 0.000000000 6 6.991268302 1.800379607 6.177598365 0.000000000 7 0.000927659 5.401138820 4.204173656 0.000000000 8 7.135228010 5.401138820 3.603423720 0.000000000 9 3.372206813 5.401138820 1.291513522 0.000000000 10 10.883526972 5.401138820 1.279062571 0.000000000 11 9.869537354 1.800379607 33.545058053 0.000000000 12 5.749885928 1.800379607 34.954989006 0.000000000 13 10.355384822 5.401138820 36.280726819 0.000000000 14 3.690482186 5.401138820 36.455123949 0.000000000 15 -0.141268322 5.401138820 38.753062683 0.000000000 16 7.175369824 5.401138820 39.403471346 0.000000000 17 -0.079131129 1.800379607 41.400331785 0.000000000 18 7.031410116 1.800379607 41.977645991 0.000000000 19 10.794431313 1.800379607 44.289556190 0.000000000 20 3.283111153 1.800379607 44.302007140 0.000000000 === Symmetrized internal coordinates === 1 0.303109902 0.750000000 0.264077313 2 0.592144022 0.750000000 0.233309361 3 0.268673574 0.250000000 0.204072807 4 0.736535736 0.250000000 0.200489117 5 0.005252010 0.250000000 0.150238793 6 0.491538040 0.250000000 0.135712861 7 0.000571230 0.750000000 0.092187976 8 0.501334278 0.750000000 0.079272274 9 0.236887930 0.750000000 0.028441601 10 0.764188985 0.750000000 0.028439556 11 0.696890098 0.250000000 0.735922687 12 0.407855978 0.250000000 0.766690639 13 0.731326426 0.750000000 0.795927193 14 0.263464264 0.750000000 0.799510883 15 -0.005252010 0.750000000 0.849761207 16 0.508461960 0.750000000 0.864287139 17 -0.000571230 0.250000000 0.907812024 18 0.498665722 0.250000000 0.920727726 19 0.763112070 0.250000000 0.971558399 20 0.235811015 0.250000000 0.971560444 === Lattice parameters === a ,b ,c = 14.24486087 7.20151843 45.60457249 Bohr alpha,beta,gamma = 90.00000000 90.19251519 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 3.6008 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 3.6008 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 -0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 59 KNXP,KNYP,KNZP = 19 10 59 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 59 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5073 40443 40443 !pwBS kgp_reduced = 40443 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40443 !kgp = 40443 !kgp_reduced = 40443 !|| ista_kngp, iend_kngp = 1, 2023, mp_kngp = 2023, kngp = 40443 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 787 n_rGpv = 19 10 59 mmdim = 38 20 118 !pwBS: g_list size = 38 20 118 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 131468800 174204672 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 165510336 178553600 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3272 0.0687 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1091 0.0687 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5076 5076 6235 !# JJT(=sum(iba)) = 10106 MEAN GRV = 3.99980628 !# pwbs kg_gamma = 0 ! iba( 1) = 5030, nbase( 5030, 1) = 6235 ! iba( 2) = 5076, nbase( 5076, 2) = 5731 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2023, mp_kgpm = 2023, kgpm = 40443 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5030 <> !|| ik = 2 iba( 2) = 5076 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002040899186 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2040899186D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40443 newldg = 13417 Ewald sum = 0.203485950694D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 14 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.84800 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 15 m_ES_Vnonlocal_W 0.04100 8 3 4 11 betar_dot_Psi 0.03600 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03300 42 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01500 1 7 8 16 evolve_WFs_in_subspace 0.01300 2 8 9 4 m_PP_local_part 0.01300 1 9 10 12 energy_eigen_values 0.01000 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00400 4 12 13 28 m_Force_term_Elocal_and_Epc 0.00100 1 13 14 30 m_CD_wd_chgq 0.00100 1 14 <> ---- iteration(total, unitcell, ionic, elelctronic) = 6898 180 1 1 ---- TOTAL ENERGY FOR 6898 -TH ITER= -48.916650843184 edel = 0.296885D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.297489057362 HA= 212.590008890056 XC= -21.954743083915 LO= -511.834824549253 NL= 17.499481973643 EW= 203.485950694341 PC= 0.000000000000 EN= -0.000013825417 PHYSICALLY CORRECT ENERGY = -48.916643930475 ### Warning(4202): Number of <> = 806, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 6898) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.48 6 1 2 17 decide_correction_vector 0.05400 20.93 6 2 3 15 m_ES_Vnonlocal_W 0.04000 15.50 8 3 4 20 prepare_Hloc_phi 0.04000 15.50 6 4 5 13 m_ES_WF_in_Rspace(1) 0.03900 15.12 54 5 6 11 betar_dot_Psi 0.02900 11.24 10 6 7 8 m_XC_cal_potential 0.02400 9.30 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.04 2 8 9 22 m_CD_softpart 0.00800 3.10 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.33 6 10 Total cputime of ( 6898 )-th iteration 0.25800 / 1497.543 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6899 180 1 2 ---- TOTAL ENERGY FOR 6899 -TH ITER= -75.890861975851 edel = -0.269742D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.698292682785 HA= 300.429464616943 XC= -24.225275124987 LO= -609.016039221032 NL= 20.736744376098 EW= 203.485950694341 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 59, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6900 180 1 3 ---- TOTAL ENERGY FOR 6900 -TH ITER= -77.755394023400 edel = -0.186453D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.662502480133 HA= 295.712333176553 XC= -24.361536324417 LO= -603.952469581396 NL= 19.697825531386 EW= 203.485950694341 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6901 180 1 4 ---- TOTAL ENERGY FOR 6901 -TH ITER= -78.180438812998 edel = -0.425045D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.216215229442 HA= 293.274478915893 XC= -24.271317934030 LO= -600.823371271086 NL= 18.937605552442 EW= 203.485950694341 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6902 180 1 5 ---- TOTAL ENERGY FOR 6902 -TH ITER= -78.428736096467 edel = -0.248297D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.310504042313 HA= 289.441379578944 XC= -23.953519321860 LO= -595.338397393564 NL= 17.625346303358 EW= 203.485950694341 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6903 180 1 6 ---- TOTAL ENERGY FOR 6903 -TH ITER= -78.460081686482 edel = -0.313456D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.326605494155 HA= 288.840155764696 XC= -23.957482659272 LO= -594.756041341901 NL= 17.600730361499 EW= 203.485950694341 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6904 180 1 7 ---- TOTAL ENERGY FOR 6904 -TH ITER= -78.528535394845 edel = -0.684537D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.307201409123 HA= 286.304974152671 XC= -23.950998827097 LO= -592.172908056024 NL= 17.497245232139 EW= 203.485950694341 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6905 180 1 8 ---- TOTAL ENERGY FOR 6905 -TH ITER= -78.541366589903 edel = -0.128312D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.273200427244 HA= 285.711128464065 XC= -23.938248644766 LO= -591.535448021822 NL= 17.462050491034 EW= 203.485950694341 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6906 180 1 9 ---- TOTAL ENERGY FOR 6906 -TH ITER= -78.573886383769 edel = -0.325198D-01 : SOLVER = SUBMAT + RMM3 KI= 30.176155635741 HA= 283.648946122996 XC= -23.901084438600 LO= -589.408382096006 NL= 17.424527697759 EW= 203.485950694341 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1066, (node 0) = 0 << CPU Time Consumption -- TOP 8 Subroutines ( 6906) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04300 26.88 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02900 18.13 36 2 3 11 betar_dot_Psi 0.02700 16.88 10 3 4 8 m_XC_cal_potential 0.02400 15.00 2 4 5 16 evolve_WFs_in_subspace 0.01200 7.50 2 5 6 22 m_CD_softpart 0.00800 5.00 1 6 7 12 energy_eigen_values 0.00600 3.75 2 7 8 10 modified_gram_schmidt 0.00400 2.50 2 8 Total cputime of ( 6906 )-th iteration 0.16000 / 1499.518 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6907 180 1 10 ---- TOTAL ENERGY FOR 6907 -TH ITER= -78.587304419480 edel = -0.134180D-01 : SOLVER = SUBMAT + RMM3 KI= 30.130998685238 HA= 282.313634975145 XC= -23.884728997495 LO= -588.038210186108 NL= 17.405050409398 EW= 203.485950694341 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 798, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6908 180 1 11 ---- TOTAL ENERGY FOR 6908 -TH ITER= -78.594578960020 edel = -0.727454D-02 : SOLVER = SUBMAT + RMM3 KI= 30.131723682774 HA= 281.780629826376 XC= -23.884639509461 LO= -587.511009481690 NL= 17.402765827640 EW= 203.485950694341 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3902, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6909 180 1 12 ---- TOTAL ENERGY FOR 6909 -TH ITER= -78.598097435172 edel = -0.351848D-02 : SOLVER = SUBMAT + RMM3 KI= 30.114378751361 HA= 280.250600510743 XC= -23.877165123662 LO= -585.966975744094 NL= 17.395113476138 EW= 203.485950694341 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4138, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6910 180 1 13 ---- TOTAL ENERGY FOR 6910 -TH ITER= -78.603746164068 edel = -0.564873D-02 : SOLVER = SUBMAT + RMM3 KI= 30.080867113208 HA= 279.313437898809 XC= -23.863682039271 LO= -585.011836031006 NL= 17.391516199850 EW= 203.485950694341 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4029, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6911 180 1 14 ---- TOTAL ENERGY FOR 6911 -TH ITER= -78.603228732493 edel = 0.517432D-03 : SOLVER = SUBMAT + RMM3 KI= 30.058888234050 HA= 278.886825479119 XC= -23.853782443009 LO= -584.569050116175 NL= 17.387939419181 EW= 203.485950694341 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3108, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6912 180 1 15 ---- TOTAL ENERGY FOR 6912 -TH ITER= -78.604814058677 edel = -0.158533D-02 : SOLVER = SUBMAT + RMM3 KI= 30.053963476161 HA= 279.171854020308 XC= -23.853053882970 LO= -584.841115096221 NL= 17.377586729704 EW= 203.485950694341 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1874, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6913 180 1 16 ---- TOTAL ENERGY FOR 6913 -TH ITER= -78.604855093218 edel = -0.410345D-04 : SOLVER = SUBMAT + RMM3 KI= 30.052239599731 HA= 279.503750173576 XC= -23.852735554817 LO= -585.167266525487 NL= 17.373206519438 EW= 203.485950694341 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6914 180 1 17 ---- TOTAL ENERGY FOR 6914 -TH ITER= -78.604951278017 edel = -0.961848D-04 : SOLVER = SUBMAT + RMM3 KI= 30.048705283562 HA= 279.462597604112 XC= -23.851810323534 LO= -585.122497429124 NL= 17.372102892626 EW= 203.485950694341 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6915 180 1 18 ---- TOTAL ENERGY FOR 6915 -TH ITER= -78.605013809106 edel = -0.625311D-04 : SOLVER = SUBMAT + RMM3 KI= 30.045438931941 HA= 279.368240417362 XC= -23.850550886660 LO= -585.025079283833 NL= 17.370986317743 EW= 203.485950694341 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6916 180 1 19 ---- TOTAL ENERGY FOR 6916 -TH ITER= -78.605054944062 edel = -0.411350D-04 : SOLVER = SUBMAT + RMM3 KI= 30.044380659996 HA= 279.317451822369 XC= -23.850053483166 LO= -584.973942135779 NL= 17.371157498177 EW= 203.485950694341 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6917 180 1 20 ---- TOTAL ENERGY FOR 6917 -TH ITER= -78.605079990696 edel = -0.250466D-04 : SOLVER = SUBMAT + RMM3 KI= 30.041648327923 HA= 279.176261196767 XC= -23.848860745998 LO= -584.830708672288 NL= 17.370629208559 EW= 203.485950694341 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6918 180 1 21 ---- TOTAL ENERGY FOR 6918 -TH ITER= -78.605084319139 edel = -0.432844D-05 : SOLVER = SUBMAT + RMM3 KI= 30.042461867350 HA= 279.177908237095 XC= -23.849200542801 LO= -584.833452380308 NL= 17.371247805183 EW= 203.485950694341 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6919 180 1 22 ---- TOTAL ENERGY FOR 6919 -TH ITER= -78.605086707849 edel = -0.238871D-05 : SOLVER = SUBMAT + RMM3 KI= 30.042982202594 HA= 279.178888036498 XC= -23.849368400431 LO= -584.835032079049 NL= 17.371492838197 EW= 203.485950694341 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6920 180 1 23 ---- TOTAL ENERGY FOR 6920 -TH ITER= -78.605087845728 edel = -0.113788D-05 : SOLVER = SUBMAT + RMM3 KI= 30.043234643940 HA= 279.190506259490 XC= -23.849474799330 LO= -584.846899735640 NL= 17.371595091472 EW= 203.485950694341 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6921 180 1 24 ---- TOTAL ENERGY FOR 6921 -TH ITER= -78.605088212983 edel = -0.367255D-06 : SOLVER = SUBMAT + RMM3 KI= 30.043277005027 HA= 279.200801658176 XC= -23.849488873226 LO= -584.857184707679 NL= 17.371556010378 EW= 203.485950694341 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6922 180 1 25 ---- TOTAL ENERGY FOR 6922 -TH ITER= -78.605088309789 edel = -0.968059D-07 : SOLVER = SUBMAT + RMM3 KI= 30.043002710687 HA= 279.192203226711 XC= -23.849376796676 LO= -584.848292605114 NL= 17.371424460261 EW= 203.485950694341 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 6922) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 23.53 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03100 18.24 36 2 3 11 betar_dot_Psi 0.03000 17.65 10 3 4 8 m_XC_cal_potential 0.02300 13.53 2 4 5 16 evolve_WFs_in_subspace 0.02200 12.94 2 5 6 22 m_CD_softpart 0.00700 4.12 1 6 7 12 energy_eigen_values 0.00500 2.94 2 7 8 10 modified_gram_schmidt 0.00300 1.76 2 8 9 24 m_CD_convergence_check 0.00100 0.59 1 9 10 25 m_CD_mix_pulay 0.00100 0.59 1 10 Total cputime of ( 6922 )-th iteration 0.17000 / 1502.098 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6923 180 1 26 ---- TOTAL ENERGY FOR 6923 -TH ITER= -78.605088422339 edel = -0.112550D-06 : SOLVER = SUBMAT + RMM3 KI= 30.043085551970 HA= 279.200984983463 XC= -23.849405488220 LO= -584.857137196578 NL= 17.371433032684 EW= 203.485950694341 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 6923) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.62 8 1 2 11 betar_dot_Psi 0.03000 18.75 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 17.50 36 3 4 8 m_XC_cal_potential 0.02400 15.00 2 4 5 16 evolve_WFs_in_subspace 0.01200 7.50 2 5 6 22 m_CD_softpart 0.00700 4.38 1 6 7 12 energy_eigen_values 0.00500 3.12 2 7 8 10 modified_gram_schmidt 0.00400 2.50 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 10 25 m_CD_mix_pulay 0.00100 0.62 1 10 Total cputime of ( 6923 )-th iteration 0.16000 / 1502.258 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6924 180 1 27 ---- TOTAL ENERGY FOR 6924 -TH ITER= -78.605088454238 edel = -0.318994D-07 : SOLVER = SUBMAT + RMM3 KI= 30.043111396279 HA= 279.202808115183 XC= -23.849416552768 LO= -584.858988360774 NL= 17.371446253500 EW= 203.485950694341 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6925 180 1 28 ---- TOTAL ENERGY FOR 6925 -TH ITER= -78.605088509829 edel = -0.555911D-07 : SOLVER = SUBMAT + RMM3 KI= 30.043082799189 HA= 279.200140148908 XC= -23.849402835568 LO= -584.856279815856 NL= 17.371420499157 EW= 203.485950694341 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6926 180 1 29 ---- TOTAL ENERGY FOR 6926 -TH ITER= -78.605088540494 edel = -0.306649D-07 : SOLVER = SUBMAT + RMM3 KI= 30.043075910572 HA= 279.199530379808 XC= -23.849399694765 LO= -584.855668031946 NL= 17.371422201495 EW= 203.485950694341 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6927 180 1 30 ---- TOTAL ENERGY FOR 6927 -TH ITER= -78.605088550482 edel = -0.998745D-08 : SOLVER = SUBMAT + RMM3 KI= 30.043065111066 HA= 279.198479185822 XC= -23.849395572035 LO= -584.854609993756 NL= 17.371422024080 EW= 203.485950694341 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6928 180 1 31 ---- TOTAL ENERGY FOR 6928 -TH ITER= -78.605088553965 edel = -0.348365D-08 : SOLVER = SUBMAT + RMM3 KI= 30.043062600338 HA= 279.198052159482 XC= -23.849394734205 LO= -584.854181654695 NL= 17.371422380774 EW= 203.485950694341 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6929 180 1 32 ---- TOTAL ENERGY FOR 6929 -TH ITER= -78.605088554929 edel = -0.963539D-09 : SOLVER = SUBMAT + RMM3 KI= 30.043053348658 HA= 279.197442671101 XC= -23.849391447308 LO= -584.853562431842 NL= 17.371418610122 EW= 203.485950694341 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.9635D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.100040750950D-02 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 6929 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.297101 5.401139 12.036012 0.000013 0.000000 0.001000 0.001000 !forc 2 11 9.869537 1.800380 33.545058 -0.000013 0.000000 -0.001000 0.001000 !forc 3 2 8.416752 5.401139 10.626081 -0.000102 0.000000 0.000845 0.000851 !forc 4 12 5.749886 1.800380 34.954989 0.000102 0.000000 -0.000845 0.000851 !forc 5 4 10.476156 1.800380 9.125946 -0.000000 0.000000 0.000712 0.000712 !forc 6 14 3.690482 5.401139 36.455124 0.000000 0.000000 -0.000712 0.000712 !forc 7 13 10.355385 5.401139 36.280727 -0.000024 0.000000 -0.000700 0.000701 !forc 8 3 3.811253 1.800380 9.300343 0.000024 0.000000 0.000700 0.000701 !forc 9 5 0.063065 1.800380 6.851443 0.000020 0.000000 0.000604 0.000604 !forc 10 15 -0.141268 5.401139 38.753063 -0.000020 0.000000 -0.000604 0.000604 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 40443 newldg = 13417 Ewald sum = 0.203287677318D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 6929) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 19.90 8 1 2 8 m_XC_cal_potential 0.03600 17.48 3 2 3 11 betar_dot_Psi 0.03500 16.99 12 3 4 13 m_ES_WF_in_Rspace(1) 0.03300 16.02 42 4 5 26 m_Force_term_drv_of_flmt 0.01600 7.77 1 5 6 16 evolve_WFs_in_subspace 0.01300 6.31 2 6 7 12 energy_eigen_values 0.01000 4.85 4 7 8 22 m_CD_softpart 0.00700 3.40 1 8 9 10 modified_gram_schmidt 0.00500 2.43 4 9 10 25 m_CD_mix_pulay 0.00200 0.97 1 10 Total cputime of ( 6929 )-th iteration 0.20600 / 1503.267 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6930 180 2 1 ---- TOTAL ENERGY FOR 6930 -TH ITER= -78.605112812259 edel = -0.242573D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.039811187290 HA= 279.002498309953 XC= -23.848056350096 LO= -584.457376370326 NL= 17.370333093314 EW= 203.287677317606 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 6930) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.48 6 1 2 17 decide_correction_vector 0.05400 20.93 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 17.05 54 3 4 15 m_ES_Vnonlocal_W 0.04100 15.89 8 4 5 20 prepare_Hloc_phi 0.03900 15.12 6 5 6 11 betar_dot_Psi 0.02800 10.85 10 6 7 8 m_XC_cal_potential 0.02300 8.91 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.04 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00800 3.10 6 9 10 22 m_CD_softpart 0.00800 3.10 1 10 Total cputime of ( 6930 )-th iteration 0.25800 / 1503.526 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6931 180 2 2 ---- TOTAL ENERGY FOR 6931 -TH ITER= -78.605112880565 edel = -0.683056D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.039698898402 HA= 278.992849976589 XC= -23.848019620069 LO= -584.447779168960 NL= 17.370459715868 EW= 203.287677317606 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6932 180 2 3 ---- TOTAL ENERGY FOR 6932 -TH ITER= -78.605112965726 edel = -0.851617D-07 : SOLVER = SUBMAT + RMM3 KI= 30.039744338710 HA= 278.994703759008 XC= -23.848040025053 LO= -584.449700138637 NL= 17.370501782639 EW= 203.287677317606 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 8 Subroutines ( 6932) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.79 8 1 2 11 betar_dot_Psi 0.03000 18.87 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 18.24 36 3 4 8 m_XC_cal_potential 0.02400 15.09 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.18 2 5 6 22 m_CD_softpart 0.00800 5.03 1 6 7 12 energy_eigen_values 0.00500 3.14 2 7 8 10 modified_gram_schmidt 0.00400 2.52 2 8 Total cputime of ( 6932 )-th iteration 0.15900 / 1503.944 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6933 180 2 4 ---- TOTAL ENERGY FOR 6933 -TH ITER= -78.605113035286 edel = -0.695596D-07 : SOLVER = SUBMAT + RMM3 KI= 30.039792468235 HA= 278.997292729350 XC= -23.848057080894 LO= -584.452344505953 NL= 17.370526036370 EW= 203.287677317606 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6934 180 2 5 ---- TOTAL ENERGY FOR 6934 -TH ITER= -78.605113086054 edel = -0.507682D-07 : SOLVER = SUBMAT + RMM3 KI= 30.039867560005 HA= 279.002265166110 XC= -23.848084936348 LO= -584.457417559810 NL= 17.370579366382 EW= 203.287677317606 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6935 180 2 6 ---- TOTAL ENERGY FOR 6935 -TH ITER= -78.605113088232 edel = -0.217771D-08 : SOLVER = SUBMAT + RMM3 KI= 30.039867845176 HA= 279.002293663161 XC= -23.848084118900 LO= -584.457449131406 NL= 17.370581336131 EW= 203.287677317606 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6936 180 2 7 ---- TOTAL ENERGY FOR 6936 -TH ITER= -78.605113088522 edel = -0.289702D-09 : SOLVER = SUBMAT + RMM3 KI= 30.039871415578 HA= 279.002383378245 XC= -23.848084946124 LO= -584.457547301024 NL= 17.370587047197 EW= 203.287677317606 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.2897D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.944443709886D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 6936 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.297145 5.401139 12.039513 -0.000024 0.000000 0.000944 0.000944 !forc 2 11 9.869493 1.800380 33.541557 0.000024 0.000000 -0.000944 0.000944 !forc 3 2 8.416394 5.401139 10.629037 -0.000050 0.000000 0.000794 0.000796 !forc 4 12 5.750245 1.800380 34.952033 0.000050 0.000000 -0.000794 0.000796 !forc 5 3 3.811339 1.800380 9.302794 0.000048 0.000000 0.000713 0.000714 !forc 6 13 10.355299 5.401139 36.278276 -0.000048 0.000000 -0.000713 0.000714 !forc 7 4 10.476154 1.800380 9.128436 -0.000031 0.000000 0.000693 0.000694 !forc 8 14 3.690484 5.401139 36.452633 0.000031 0.000000 -0.000693 0.000694 !forc 9 5 0.063135 1.800380 6.853557 0.000010 0.000000 0.000546 0.000546 !forc 10 15 -0.141339 5.401139 38.750949 -0.000010 0.000000 -0.000546 0.000546 STRESS TENSOR KI 0.0042529483 -0.0000000000 0.0000092684 -0.0000000000 0.0042669241 0.0000000000 0.0000092684 0.0000000000 0.0043223398 STRESS TENSOR G1 -0.0004221049 0.0000000000 -0.0000045167 0.0000000000 -0.0004204230 -0.0000000000 -0.0000045167 -0.0000000000 -0.0004321651 STRESS TENSOR G2 0.0002991295 -0.0000000000 0.0000029948 -0.0000000000 0.0002990436 0.0000000000 0.0000029948 0.0000000000 0.0003051939 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014387455 0.0000000000 0.0000000000 0.0000000000 -0.0014387455 -0.0000000000 0.0000000000 -0.0000000000 -0.0014387455 STRESS TENSOR XC -0.0015617209 0.0000000000 -0.0000015219 0.0000000000 -0.0015601249 -0.0000000000 -0.0000015219 -0.0000000000 -0.0015657166 STRESS TENSOR LO -0.1204850652 0.0000000000 0.0010926441 0.0000000000 -0.1224182749 -0.0000000000 0.0010926441 -0.0000000000 0.1160604118 STRESS TENSOR HA 0.0581203068 -0.0000000000 -0.0003637949 -0.0000000000 0.0589279380 0.0000000000 -0.0003637949 0.0000000000 -0.0574105843 STRESS TENSOR NL 0.0052072270 -0.0000000000 -0.0000526757 -0.0000000000 0.0052107914 0.0000000000 -0.0000526757 0.0000000000 0.0051766925 STRESS TENSOR EW 0.0544661759 -0.0000000000 -0.0006838771 -0.0000000000 0.0555726564 0.0000000000 -0.0006838771 0.0000000000 -0.0665855260 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000001280 0.0000000000 0.0000000430 0.0000000000 -0.0000000899 0.0000000000 0.0000000430 0.0000000000 -0.0000023827 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000001280 0.0000000000 0.0000000430 0.0000000000 -0.0000000899 0.0000000000 0.0000000430 0.0000000000 -0.0000023827 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.29714517 5.40113882 12.03951280 0.3031134 0.7500000 0.2641541 !ion 2 8.41639362 5.40113882 10.62903691 0.5921192 0.7500000 0.2333742 !ion 3 3.81133868 1.80037961 9.30279418 0.2686799 0.2500000 0.2041266 !ion 4 10.47615443 1.80037961 9.12843628 0.7365359 0.2500000 0.2005437 !ion 5 0.06313544 1.80037961 6.85355694 0.0052572 0.2500000 0.1502852 !ion 6 6.99136936 1.80037961 6.17949782 0.4915454 0.2500000 0.1357545 !ion 7 0.00084550 5.40113882 4.20519597 0.0005656 0.7500000 0.0922104 !ion 8 7.13527680 5.40113882 3.60426581 0.5013378 0.7500000 0.0792907 !ion 9 3.37231079 5.40113882 1.29212920 0.2368953 0.7500000 0.0284551 !ion 10 10.88346818 5.40113882 1.27952500 0.7641849 0.7500000 0.0284497 !ion 11 9.86949296 1.80037961 33.54155691 0.6968866 0.2500000 0.7358459 !ion 12 5.75024451 1.80037961 34.95203280 0.4078808 0.2500000 0.7666258 !ion 13 10.35529945 5.40113882 36.27827553 0.7313201 0.7500000 0.7958734 !ion 14 3.69048370 5.40113882 36.45263343 0.2634641 0.7500000 0.7994563 !ion 15 -0.14133891 5.40113882 38.75094850 -0.0052572 0.7500000 0.8497148 !ion 16 7.17526877 5.40113882 39.40157189 0.5084546 0.7500000 0.8642455 !ion 17 -0.07904897 1.80037961 41.39930948 -0.0005656 0.2500000 0.9077896 !ion 18 7.03136132 1.80037961 41.97680391 0.4986622 0.2500000 0.9207093 !ion 19 10.79432733 1.80037961 44.28894051 0.7631047 0.2500000 0.9715449 !ion 20 3.28316995 1.80037961 44.30154471 0.2358151 0.2500000 0.9715503 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05896202 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.007507 0.018374 0.025393 0.072590 0.083934 0.100393 ik = 2 0.031367 0.044284 0.050905 0.100262 0.101588 0.131525 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.04000 8 2 3 11 betar_dot_Psi 0.03000 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02700 36 4 5 26 m_Force_term_drv_of_flmt 0.01500 1 5 6 16 evolve_WFs_in_subspace 0.01300 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00500 2 8 9 10 modified_gram_schmidt 0.00300 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 28 m_Force_term_Elocal_and_Epc 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303113 0.750000 0.264154 4.2971 5.4011 12.0395 1 1 1 !** 2 0.592119 0.750000 0.233374 8.4164 5.4011 10.6290 1 1 1 !** 3 0.268680 0.250000 0.204127 3.8113 1.8004 9.3028 1 1 1 !** 4 0.736536 0.250000 0.200544 10.4762 1.8004 9.1284 1 1 1 !** 5 0.005257 0.250000 0.150285 0.0631 1.8004 6.8536 1 1 1 !** 6 0.491545 0.250000 0.135755 6.9914 1.8004 6.1795 1 1 1 !** 7 0.000566 0.750000 0.092210 0.0008 5.4011 4.2052 1 1 1 !** 8 0.501338 0.750000 0.079291 7.1353 5.4011 3.6043 1 1 1 !** 9 0.236895 0.750000 0.028455 3.3723 5.4011 1.2921 1 1 1 !** 10 0.764185 0.750000 0.028450 10.8835 5.4011 1.2795 1 1 1 !** 11 0.696887 0.250000 0.735846 9.8695 1.8004 33.5416 1 1 1 !** 12 0.407881 0.250000 0.766626 5.7502 1.8004 34.9520 1 1 1 !** 13 0.731320 0.750000 0.795873 10.3553 5.4011 36.2783 1 1 1 !** 14 0.263464 0.750000 0.799456 3.6905 5.4011 36.4526 1 1 1 !** 15 -0.005257 0.750000 0.849715 -0.1413 5.4011 38.7509 1 1 1 !** 16 0.508455 0.750000 0.864245 7.1753 5.4011 39.4016 1 1 1 !** 17 -0.000566 0.250000 0.907790 -0.0790 1.8004 41.3993 1 1 1 !** 18 0.498662 0.250000 0.920709 7.0314 1.8004 41.9768 1 1 1 !** 19 0.763105 0.250000 0.971545 10.7943 1.8004 44.2889 1 1 1 !** 20 0.235815 0.250000 0.971550 3.2832 1.8004 44.3015 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2448415961 -0.0000000000 -0.0234357297 b_vector -0.0000000000 7.2015184267 -0.0000000000 c_vector -0.0782034704 0.0000000000 45.6045054410 -- stress tensor obtained from iteration_unit_cell 180 -- -0.0000001280 0.0000000000 0.0000000430 0.0000000000 -0.0000000899 0.0000000000 0.0000000430 0.0000000000 -0.0000023827 -- current cps and pos -- 4.2971451700 5.4011388201 12.0395128027 0.3031134398 0.7500000000 0.2641540868 8.4163936200 5.4011388201 10.6290369127 0.5921192056 0.7500000000 0.2333741712 3.8113386806 1.8003796067 9.3027941833 0.2686798628 0.2500000000 0.2041265617 10.4761544300 1.8003796067 9.1284362816 0.7365359295 0.2500000000 0.2005437281 0.0631354418 1.8003796067 6.8535569378 0.0052572197 0.2500000000 0.1502851545 6.9913693583 1.8003796067 6.1794978227 0.4915453630 0.2500000000 0.1357545156 0.0008455017 5.4011388201 4.2051959651 0.0005655854 0.7500000000 0.0922103897 7.1352768035 5.4011388201 3.6042658059 0.5013378047 0.7500000000 0.0792907409 3.3723107934 5.4011388201 1.2921292031 0.2368953041 0.7500000000 0.0284551056 10.8834681796 5.4011388201 1.2795250011 0.7641849136 0.7500000000 0.0284496942 9.8694929558 1.8003796067 33.5415569086 0.6968865602 0.2500000000 0.7358459132 5.7502445057 1.8003796067 34.9520327986 0.4078807944 0.2500000000 0.7666258288 10.3552994451 5.4011388201 36.2782755279 0.7313201372 0.7500000000 0.7958734383 3.6904836957 5.4011388201 36.4526334297 0.2634640705 0.7500000000 0.7994562719 -0.1413389122 5.4011388201 38.7509485032 -0.0052572197 0.7500000000 0.8497148455 7.1752687674 5.4011388201 39.4015718886 0.5084546370 0.7500000000 0.8642454844 -0.0790489720 1.8003796067 41.3993094759 -0.0005655854 0.2500000000 0.9077896103 7.0313613222 1.8003796067 41.9768039054 0.4986621953 0.2500000000 0.9207092591 10.7943273324 1.8003796067 44.2889405082 0.7631046959 0.2500000000 0.9715448944 3.2831699462 1.8003796067 44.3015447102 0.2358150864 0.2500000000 0.9715503058 -- max. stress : 0.0000023827 -- -- force acting on the unit cell -- a_vector -0.0000018248 0.0000000000 0.0000006677 b_vector -0.0000000000 -0.0000006475 0.0000000000 c_vector 0.0000019689 -0.0000000000 -0.0001086655 !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0022386858 0.0000000000 0.0001360163 b_vector -0.0000000000 -0.0011635453 0.0000000000 c_vector 0.0004063942 0.0000000000 -0.0101925433 max: 0.0101925433 -- new lattice -- a_vector 14.2470802820 -0.0000000000 -0.0232997134 b_vector -0.0000000000 7.2003548815 -0.0000000000 c_vector -0.0777970762 0.0000000000 45.5943128976 -- new cps and pos -- 4.2979310964 5.4002661611 12.0368616291 0.3031134398 0.7500000000 0.2641540868 8.4178140308 5.4002661611 10.6267387742 0.5921192056 0.7500000000 0.2333741712 3.8120231263 1.8000887204 9.3007501594 0.2686798628 0.2500000000 0.2041265617 10.4778848024 1.8000887204 9.1264924119 0.7365359295 0.2500000000 0.2005437281 0.0632082861 1.8000887204 6.8520258649 0.0052572197 0.2500000000 0.1502851545 6.9925249438 1.8000887204 6.1781809971 0.4915453630 0.2500000000 0.1357545156 0.0008842416 5.4002661611 4.2042561836 0.0005655854 0.7500000000 0.0922103897 7.1364313646 5.4002661611 3.6035258217 0.5013378047 0.7500000000 0.0792907409 3.3728526915 5.4002661611 1.2918713948 0.2368953041 0.7500000000 0.0284551056 10.8851905113 5.4002661611 1.2793389680 0.7641849136 0.7500000000 0.0284496942 9.8713521094 1.8000887204 33.5341515552 0.6968865602 0.2500000000 0.7358459132 5.7514691750 1.8000887204 34.9442744101 0.4078807944 0.2500000000 0.7666258288 10.3572600795 5.4002661611 36.2702630249 0.7313201372 0.7500000000 0.7958734383 3.6913984034 5.4002661611 36.4445207724 0.2634640705 0.7500000000 0.7994562719 -0.1410053623 5.4002661611 38.7422870328 -0.0052572197 0.7500000000 0.8497148455 7.1767582620 5.4002661611 39.3928321872 0.5084546370 0.7500000000 0.8642454844 -0.0786813178 1.8000887204 41.3900567140 -0.0005655854 0.2500000000 0.9077896103 7.0328518412 1.8000887204 41.9674873625 0.4986621953 0.2500000000 0.9207092591 10.7964305143 1.8000887204 44.2791417894 0.7631046959 0.2500000000 0.9715448944 3.2840926945 1.8000887204 44.2916742163 0.2358150864 0.2500000000 0.9715503058 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4410 0.0000 0.0002 14.2471 -0.0000 -0.0778 0.0000 0.8726 0.0000 -0.0000 7.2004 0.0000 0.0008 -0.0000 0.1378 -0.0233 -0.0000 45.5943 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.24710 a2= 7.20035 a3= 45.59438 a.u. a = 90.00000 b = 90.19146 g = 90.00000 deg. axis angle 19.22727 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4410 0.0000 0.0002 14.2471 -0.0000 -0.0778 0.0000 0.8726 0.0000 -0.0000 7.2004 0.0000 0.0008 -0.0000 0.1378 -0.0233 -0.0000 45.5943 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.297931096 5.400266161 12.036861629 0.000000000 2 8.417814031 5.400266161 10.626738774 0.000000000 3 3.812023126 1.800088720 9.300750159 0.000000000 4 10.477884802 1.800088720 9.126492412 0.000000000 5 0.063208286 1.800088720 6.852025865 0.000000000 6 6.992524944 1.800088720 6.178180997 0.000000000 7 0.000884242 5.400266161 4.204256184 0.000000000 8 7.136431365 5.400266161 3.603525822 0.000000000 9 3.372852692 5.400266161 1.291871395 0.000000000 10 10.885190511 5.400266161 1.279338968 0.000000000 11 9.871352109 1.800088720 33.534151555 0.000000000 12 5.751469175 1.800088720 34.944274410 0.000000000 13 10.357260080 5.400266161 36.270263025 0.000000000 14 3.691398403 5.400266161 36.444520772 0.000000000 15 -0.141005362 5.400266161 38.742287033 0.000000000 16 7.176758262 5.400266161 39.392832187 0.000000000 17 -0.078681318 1.800088720 41.390056714 0.000000000 18 7.032851841 1.800088720 41.967487363 0.000000000 19 10.796430514 1.800088720 44.279141789 0.000000000 20 3.284092694 1.800088720 44.291674216 0.000000000 === Symmetrized internal coordinates === 1 0.303113440 0.750000000 0.264154087 2 0.592119206 0.750000000 0.233374171 3 0.268679863 0.250000000 0.204126562 4 0.736535929 0.250000000 0.200543728 5 0.005257220 0.250000000 0.150285154 6 0.491545363 0.250000000 0.135754516 7 0.000565585 0.750000000 0.092210390 8 0.501337805 0.750000000 0.079290741 9 0.236895304 0.750000000 0.028455106 10 0.764184914 0.750000000 0.028449694 11 0.696886560 0.250000000 0.735845913 12 0.407880794 0.250000000 0.766625829 13 0.731320137 0.750000000 0.795873438 14 0.263464071 0.750000000 0.799456272 15 -0.005257220 0.750000000 0.849714846 16 0.508454637 0.750000000 0.864245484 17 -0.000565585 0.250000000 0.907789610 18 0.498662195 0.250000000 0.920709259 19 0.763104696 0.250000000 0.971544894 20 0.235815086 0.250000000 0.971550306 === Lattice parameters === a ,b ,c = 14.24709933 7.20035488 45.59437927 Bohr alpha,beta,gamma = 90.00000000 90.19146465 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 3.6002 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 3.6002 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 -0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 59 KNXP,KNYP,KNZP = 19 10 59 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 59 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5073 40433 40433 !pwBS kgp_reduced = 40433 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40433 !kgp = 40433 !kgp_reduced = 40433 !|| ista_kngp, iend_kngp = 1, 2022, mp_kngp = 2022, kngp = 40433 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 787 n_rGpv = 19 10 59 mmdim = 38 20 118 !pwBS: g_list size = 38 20 118 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 104067456 178573120 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 165479296 165479488 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1101 -0.3272 0.0687 -0.2500 -0.3750 0.5000 0.5000 2 -0.1101 -0.1091 0.0687 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5076 5076 6235 !# JJT(=sum(iba)) = 10106 MEAN GRV = 3.99986215 !# pwbs kg_gamma = 0 ! iba( 1) = 5030, nbase( 5030, 1) = 6235 ! iba( 2) = 5076, nbase( 5076, 2) = 5729 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2022, mp_kgpm = 2022, kgpm = 40433 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5030 <> !|| ik = 2 iba( 2) = 5076 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002041364421 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2041364421D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40433 newldg = 13415 Ewald sum = 0.203220082764D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.85300 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 15 m_ES_Vnonlocal_W 0.04000 8 3 4 11 betar_dot_Psi 0.03400 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03200 42 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01500 1 7 8 4 m_PP_local_part 0.01400 1 8 9 16 evolve_WFs_in_subspace 0.01300 2 9 10 12 energy_eigen_values 0.01100 4 10 11 10 modified_gram_schmidt 0.00700 4 11 12 22 m_CD_softpart 0.00700 1 12 13 25 m_CD_mix_pulay 0.00100 1 13 14 6 m_IS_structure_factor 0.00100 1 14 15 28 m_Force_term_Elocal_and_Epc 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 6937 181 1 1 ---- TOTAL ENERGY FOR 6937 -TH ITER= -48.975276964255 edel = 0.296298D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.281441583070 HA= 212.446411451015 XC= -21.960356901617 LO= -511.486269292602 NL= 17.523413431758 EW= 203.220082764122 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 907, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 6937) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06200 24.12 6 1 2 17 decide_correction_vector 0.05600 21.79 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 17.12 54 3 4 20 prepare_Hloc_phi 0.03900 15.18 6 4 5 15 m_ES_Vnonlocal_W 0.03400 13.23 8 5 6 8 m_XC_cal_potential 0.02400 9.34 2 6 7 11 betar_dot_Psi 0.02200 8.56 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.84 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.67 6 9 10 22 m_CD_softpart 0.00700 2.72 1 10 Total cputime of ( 6937 )-th iteration 0.25700 / 1505.912 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6938 181 1 2 ---- TOTAL ENERGY FOR 6938 -TH ITER= -75.927320077564 edel = -0.269520D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.707338341163 HA= 299.605005790644 XC= -24.229788773868 LO= -607.991426379899 NL= 20.761468180273 EW= 203.220082764122 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 60, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6939 181 1 3 ---- TOTAL ENERGY FOR 6939 -TH ITER= -77.778753908274 edel = -0.185143D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.659924384346 HA= 295.091030236472 XC= -24.363850284147 LO= -603.073339438355 NL= 19.687398429288 EW= 203.220082764122 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6940 181 1 4 ---- TOTAL ENERGY FOR 6940 -TH ITER= -78.183036217514 edel = -0.404282D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.210500273055 HA= 293.034683124212 XC= -24.270818935758 LO= -600.307838027624 NL= 18.930354584479 EW= 203.220082764122 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6941 181 1 5 ---- TOTAL ENERGY FOR 6941 -TH ITER= -78.427689797490 edel = -0.244654D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.312669147031 HA= 289.251937934935 XC= -23.954476025093 LO= -594.885297528278 NL= 17.627393909794 EW= 203.220082764122 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6942 181 1 6 ---- TOTAL ENERGY FOR 6942 -TH ITER= -78.458365211737 edel = -0.306754D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.332037196793 HA= 288.658870768131 XC= -23.959273653845 LO= -594.315594331906 NL= 17.605512044968 EW= 203.220082764122 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 6942) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06600 24.44 6 1 2 17 decide_correction_vector 0.05900 21.85 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04000 14.81 54 3 4 20 prepare_Hloc_phi 0.03900 14.44 6 4 5 15 m_ES_Vnonlocal_W 0.03500 12.96 8 5 6 8 m_XC_cal_potential 0.02300 8.52 2 6 7 11 betar_dot_Psi 0.02000 7.41 10 7 8 16 evolve_WFs_in_subspace 0.01900 7.04 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01700 6.30 6 9 10 22 m_CD_softpart 0.00800 2.96 1 10 Total cputime of ( 6942 )-th iteration 0.27000 / 1507.215 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6943 181 1 7 ---- TOTAL ENERGY FOR 6943 -TH ITER= -78.532023910325 edel = -0.736587D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.303111113378 HA= 285.868119106678 XC= -23.950018991484 LO= -591.470605101294 NL= 17.497287198275 EW= 203.220082764122 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 6943) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06200 23.94 6 1 2 17 decide_correction_vector 0.05700 22.01 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04500 17.37 54 3 4 20 prepare_Hloc_phi 0.03800 14.67 6 4 5 15 m_ES_Vnonlocal_W 0.03500 13.51 8 5 6 11 betar_dot_Psi 0.02400 9.27 10 6 7 8 m_XC_cal_potential 0.02300 8.88 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.79 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01000 3.86 6 9 10 22 m_CD_softpart 0.00800 3.09 1 10 Total cputime of ( 6943 )-th iteration 0.25900 / 1507.473 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6944 181 1 8 ---- TOTAL ENERGY FOR 6944 -TH ITER= -78.544615617327 edel = -0.125917D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.269093991813 HA= 285.272145721922 XC= -23.937157054240 LO= -590.831686442691 NL= 17.462905401748 EW= 203.220082764122 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6945 181 1 9 ---- TOTAL ENERGY FOR 6945 -TH ITER= -78.574575104842 edel = -0.299595D-01 : SOLVER = SUBMAT + RMM3 KI= 30.169254704774 HA= 283.337655206296 XC= -23.898133549282 LO= -588.821973674925 NL= 17.418539444172 EW= 203.220082764122 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1086, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 6945) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 20.89 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02800 17.72 36 2 3 8 m_XC_cal_potential 0.02400 15.19 2 3 4 11 betar_dot_Psi 0.02400 15.19 10 4 5 16 evolve_WFs_in_subspace 0.01400 8.86 2 5 6 10 modified_gram_schmidt 0.01300 8.23 2 6 7 22 m_CD_softpart 0.00700 4.43 1 7 8 12 energy_eigen_values 0.00400 2.53 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 6945 )-th iteration 0.15800 / 1507.889 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6946 181 1 10 ---- TOTAL ENERGY FOR 6946 -TH ITER= -78.587269777506 edel = -0.126947D-01 : SOLVER = SUBMAT + RMM3 KI= 30.124764730705 HA= 282.065150757952 XC= -23.881978621153 LO= -587.514109141740 NL= 17.398819732608 EW= 203.220082764122 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 915, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6947 181 1 11 ---- TOTAL ENERGY FOR 6947 -TH ITER= -78.594492951045 edel = -0.722317D-02 : SOLVER = SUBMAT + RMM3 KI= 30.130309768158 HA= 281.520619364658 XC= -23.884514248589 LO= -586.986208698370 NL= 17.405218098975 EW= 203.220082764122 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3946, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6948 181 1 12 ---- TOTAL ENERGY FOR 6948 -TH ITER= -78.599166600021 edel = -0.467365D-02 : SOLVER = SUBMAT + RMM3 KI= 30.123377027472 HA= 279.887085598369 XC= -23.881426637394 LO= -585.357732236741 NL= 17.409446884151 EW= 203.220082764122 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4322, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6949 181 1 13 ---- TOTAL ENERGY FOR 6949 -TH ITER= -78.603163352445 edel = -0.399675D-02 : SOLVER = SUBMAT + RMM3 KI= 30.081445430324 HA= 278.930015351838 XC= -23.864124959712 LO= -584.359882238308 NL= 17.389300299291 EW= 203.220082764122 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3732, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6950 181 1 14 ---- TOTAL ENERGY FOR 6950 -TH ITER= -78.604162715640 edel = -0.999363D-03 : SOLVER = SUBMAT + RMM3 KI= 30.059981311626 HA= 278.815968205081 XC= -23.853989828061 LO= -584.227441184371 NL= 17.381236015964 EW= 203.220082764122 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3140, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6951 181 1 15 ---- TOTAL ENERGY FOR 6951 -TH ITER= -78.604844005288 edel = -0.681290D-03 : SOLVER = SUBMAT + RMM3 KI= 30.054420865994 HA= 278.963478594671 XC= -23.853638250876 LO= -584.358780614210 NL= 17.369592635011 EW= 203.220082764122 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1217, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6952 181 1 16 ---- TOTAL ENERGY FOR 6952 -TH ITER= -78.604667012371 edel = 0.176993D-03 : SOLVER = SUBMAT + RMM3 KI= 30.055220869297 HA= 279.397334943664 XC= -23.854183189202 LO= -584.796167319610 NL= 17.373044919358 EW= 203.220082764122 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6953 181 1 17 ---- TOTAL ENERGY FOR 6953 -TH ITER= -78.604958171954 edel = -0.291160D-03 : SOLVER = SUBMAT + RMM3 KI= 30.045822315707 HA= 279.181755159825 XC= -23.850494123728 LO= -584.573051452653 NL= 17.370927164773 EW= 203.220082764122 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6954 181 1 18 ---- TOTAL ENERGY FOR 6954 -TH ITER= -78.605028459260 edel = -0.702873D-04 : SOLVER = SUBMAT + RMM3 KI= 30.043685410488 HA= 279.110948426381 XC= -23.849744362189 LO= -584.501009671959 NL= 17.371008973897 EW= 203.220082764122 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6955 181 1 19 ---- TOTAL ENERGY FOR 6955 -TH ITER= -78.605088434641 edel = -0.599754D-04 : SOLVER = SUBMAT + RMM3 KI= 30.042729098789 HA= 279.033327252387 XC= -23.849337844215 LO= -584.422284936578 NL= 17.370395230854 EW= 203.220082764122 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6956 181 1 20 ---- TOTAL ENERGY FOR 6956 -TH ITER= -78.605110089887 edel = -0.216552D-04 : SOLVER = SUBMAT + RMM3 KI= 30.042352029899 HA= 278.917306524825 XC= -23.849144708932 LO= -584.306554480606 NL= 17.370847780805 EW= 203.220082764122 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6957 181 1 21 ---- TOTAL ENERGY FOR 6957 -TH ITER= -78.605111782563 edel = -0.169268D-05 : SOLVER = SUBMAT + RMM3 KI= 30.042210002113 HA= 278.906450151870 XC= -23.849082269543 LO= -584.295590553746 NL= 17.370818122622 EW= 203.220082764122 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6958 181 1 22 ---- TOTAL ENERGY FOR 6958 -TH ITER= -78.605113056533 edel = -0.127397D-05 : SOLVER = SUBMAT + RMM3 KI= 30.042466478393 HA= 278.910995922151 XC= -23.849153505801 LO= -584.300593808284 NL= 17.371089092885 EW= 203.220082764122 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6959 181 1 23 ---- TOTAL ENERGY FOR 6959 -TH ITER= -78.605114345114 edel = -0.128858D-05 : SOLVER = SUBMAT + RMM3 KI= 30.042596483161 HA= 278.921982371223 XC= -23.849197741411 LO= -584.311692032604 NL= 17.371113810396 EW= 203.220082764122 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6960 181 1 24 ---- TOTAL ENERGY FOR 6960 -TH ITER= -78.605115134261 edel = -0.789147D-06 : SOLVER = SUBMAT + RMM3 KI= 30.042614658006 HA= 278.932588824953 XC= -23.849200323514 LO= -584.322346015505 NL= 17.371144957678 EW= 203.220082764122 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6961 181 1 25 ---- TOTAL ENERGY FOR 6961 -TH ITER= -78.605115286137 edel = -0.151876D-06 : SOLVER = SUBMAT + RMM3 KI= 30.042648072731 HA= 278.937556040103 XC= -23.849210421068 LO= -584.327328360317 NL= 17.371136618292 EW= 203.220082764122 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6962 181 1 26 ---- TOTAL ENERGY FOR 6962 -TH ITER= -78.605115229121 edel = 0.570162D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042688920678 HA= 278.944813701411 XC= -23.849225840374 LO= -584.334623479476 NL= 17.371148704519 EW= 203.220082764122 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6963 181 1 27 ---- TOTAL ENERGY FOR 6963 -TH ITER= -78.605115360080 edel = -0.130959D-06 : SOLVER = SUBMAT + RMM3 KI= 30.042659492363 HA= 278.941363657349 XC= -23.849214410953 LO= -584.331147722936 NL= 17.371140859975 EW= 203.220082764122 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6964 181 1 28 ---- TOTAL ENERGY FOR 6964 -TH ITER= -78.605115402596 edel = -0.425155D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042626368422 HA= 278.938788689769 XC= -23.849201608338 LO= -584.328545408570 NL= 17.371133792001 EW= 203.220082764122 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6965 181 1 29 ---- TOTAL ENERGY FOR 6965 -TH ITER= -78.605115415286 edel = -0.126905D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042595152341 HA= 278.937985959787 XC= -23.849189267377 LO= -584.327708401700 NL= 17.371118377541 EW= 203.220082764122 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6966 181 1 30 ---- TOTAL ENERGY FOR 6966 -TH ITER= -78.605115423154 edel = -0.786787D-08 : SOLVER = SUBMAT + RMM3 KI= 30.042594386247 HA= 278.936685557520 XC= -23.849189161573 LO= -584.326408342189 NL= 17.371119372719 EW= 203.220082764122 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6967 181 1 31 ---- TOTAL ENERGY FOR 6967 -TH ITER= -78.605115425127 edel = -0.197323D-08 : SOLVER = SUBMAT + RMM3 KI= 30.042597290524 HA= 278.937072070240 XC= -23.849190140816 LO= -584.326794917976 NL= 17.371117508779 EW= 203.220082764122 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1973D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.100221884651D-02 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 6967 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.297931 5.400266 12.036862 0.000024 0.000000 0.001002 0.001002 !forc 2 11 9.871352 1.800089 33.534152 -0.000024 0.000000 -0.001002 0.001002 !forc 3 2 8.417814 5.400266 10.626739 -0.000109 0.000000 0.000840 0.000847 !forc 4 12 5.751469 1.800089 34.944274 0.000109 0.000000 -0.000840 0.000847 !forc 5 4 10.477885 1.800089 9.126492 0.000005 0.000000 0.000700 0.000700 !forc 6 14 3.691398 5.400266 36.444521 -0.000005 0.000000 -0.000700 0.000700 !forc 7 13 10.357260 5.400266 36.270263 -0.000023 0.000000 -0.000679 0.000679 !forc 8 3 3.812023 1.800089 9.300750 0.000023 0.000000 0.000679 0.000679 !forc 9 5 0.063208 1.800089 6.852026 0.000014 0.000000 0.000618 0.000618 !forc 10 15 -0.141005 5.400266 38.742287 -0.000014 0.000000 -0.000618 0.000618 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 40433 newldg = 13415 Ewald sum = 0.203023168754D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 6967) >> no id subroutine name time(sec) r(%) count no(2) 1 8 m_XC_cal_potential 0.03600 17.39 3 1 2 13 m_ES_WF_in_Rspace(1) 0.03400 16.43 42 2 3 15 m_ES_Vnonlocal_W 0.03300 15.94 8 3 4 11 betar_dot_Psi 0.02600 12.56 12 4 5 10 modified_gram_schmidt 0.01700 8.21 4 5 6 26 m_Force_term_drv_of_flmt 0.01600 7.73 1 6 7 16 evolve_WFs_in_subspace 0.01500 7.25 2 7 8 12 energy_eigen_values 0.01100 5.31 4 8 9 22 m_CD_softpart 0.00700 3.38 1 9 10 25 m_CD_mix_pulay 0.00100 0.48 1 10 Total cputime of ( 6967 )-th iteration 0.20700 / 1511.437 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6968 181 2 1 ---- TOTAL ENERGY FOR 6968 -TH ITER= -78.605139412418 edel = -0.239873D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.039374375948 HA= 278.743081471200 XC= -23.847862253979 LO= -583.932935785529 NL= 17.370034025680 EW= 203.023168754262 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 6968) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06300 24.42 6 1 2 17 decide_correction_vector 0.05400 20.93 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.28 54 3 4 20 prepare_Hloc_phi 0.03900 15.12 6 4 5 15 m_ES_Vnonlocal_W 0.03700 14.34 8 5 6 8 m_XC_cal_potential 0.02400 9.30 2 6 7 11 betar_dot_Psi 0.02200 8.53 10 7 8 16 evolve_WFs_in_subspace 0.01400 5.43 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.26 6 9 10 22 m_CD_softpart 0.00800 3.10 1 10 Total cputime of ( 6968 )-th iteration 0.25800 / 1511.695 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6969 181 2 2 ---- TOTAL ENERGY FOR 6969 -TH ITER= -78.605139497215 edel = -0.847967D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.039262581338 HA= 278.733461494113 XC= -23.847825980933 LO= -583.923368316800 NL= 17.370161970805 EW= 203.023168754262 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6970 181 2 3 ---- TOTAL ENERGY FOR 6970 -TH ITER= -78.605139578099 edel = -0.808838D-07 : SOLVER = SUBMAT + RMM3 KI= 30.039311716150 HA= 278.735263619875 XC= -23.847847993003 LO= -583.925240749031 NL= 17.370205073648 EW= 203.023168754262 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 8 Subroutines ( 6970) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03400 20.24 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03100 18.45 36 2 3 8 m_XC_cal_potential 0.02400 14.29 2 3 4 10 modified_gram_schmidt 0.02300 13.69 2 4 5 11 betar_dot_Psi 0.02100 12.50 10 5 6 16 evolve_WFs_in_subspace 0.01500 8.93 2 6 7 22 m_CD_softpart 0.00700 4.17 1 7 8 12 energy_eigen_values 0.00600 3.57 2 8 Total cputime of ( 6970 )-th iteration 0.16800 / 1512.122 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6971 181 2 4 ---- TOTAL ENERGY FOR 6971 -TH ITER= -78.605139643642 edel = -0.655433D-07 : SOLVER = SUBMAT + RMM3 KI= 30.039356560925 HA= 278.737780918893 XC= -23.847863507943 LO= -583.927810236243 NL= 17.370227866463 EW= 203.023168754262 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 6971) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03200 20.25 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02700 17.09 36 2 3 11 betar_dot_Psi 0.02500 15.82 10 3 4 8 m_XC_cal_potential 0.02400 15.19 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.49 2 5 6 10 modified_gram_schmidt 0.01300 8.23 2 6 7 22 m_CD_softpart 0.00700 4.43 1 7 8 12 energy_eigen_values 0.00400 2.53 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 6971 )-th iteration 0.15800 / 1512.280 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6972 181 2 5 ---- TOTAL ENERGY FOR 6972 -TH ITER= -78.605139688704 edel = -0.450622D-07 : SOLVER = SUBMAT + RMM3 KI= 30.039430290672 HA= 278.742629179757 XC= -23.847891079459 LO= -583.932758152536 NL= 17.370281318599 EW= 203.023168754262 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6973 181 2 6 ---- TOTAL ENERGY FOR 6973 -TH ITER= -78.605139690875 edel = -0.217031D-08 : SOLVER = SUBMAT + RMM3 KI= 30.039428438388 HA= 278.742577220097 XC= -23.847889315781 LO= -583.932707439160 NL= 17.370282651319 EW= 203.023168754262 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6974 181 2 7 ---- TOTAL ENERGY FOR 6974 -TH ITER= -78.605139691123 edel = -0.248733D-09 : SOLVER = SUBMAT + RMM3 KI= 30.039431128536 HA= 278.742630755014 XC= -23.847889848264 LO= -583.932768710179 NL= 17.370288229507 EW= 203.023168754262 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.2487D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.938184845662D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 6974 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.298017 5.400266 12.040368 -0.000017 0.000000 0.000938 0.000938 !forc 2 11 9.871266 1.800089 33.530645 0.000017 0.000000 -0.000938 0.000938 !forc 3 2 8.417432 5.400266 10.629680 -0.000049 0.000000 0.000784 0.000786 !forc 4 12 5.751852 1.800089 34.941333 0.000049 0.000000 -0.000784 0.000786 !forc 5 3 3.812105 1.800089 9.303126 0.000047 0.000000 0.000707 0.000708 !forc 6 13 10.357178 5.400266 36.267887 -0.000047 0.000000 -0.000707 0.000708 !forc 7 4 10.477903 1.800089 9.128943 -0.000037 0.000000 0.000687 0.000688 !forc 8 14 3.691380 5.400266 36.442070 0.000037 0.000000 -0.000687 0.000688 !forc 9 5 0.063257 1.800089 6.854188 0.000006 0.000000 0.000545 0.000545 !forc 10 15 -0.141054 5.400266 38.740125 -0.000006 0.000000 -0.000545 0.000545 STRESS TENSOR KI 0.0042534433 0.0000000000 0.0000092675 0.0000000000 0.0042683123 -0.0000000000 0.0000092675 -0.0000000000 0.0043231957 STRESS TENSOR G1 -0.0004222009 -0.0000000000 -0.0000045189 -0.0000000000 -0.0004205209 -0.0000000000 -0.0000045189 -0.0000000000 -0.0004322571 STRESS TENSOR G2 0.0002991967 0.0000000000 0.0000029963 0.0000000000 0.0002991117 0.0000000000 0.0000029963 0.0000000000 0.0003052578 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014390600 -0.0000000000 0.0000000000 -0.0000000000 -0.0014390600 -0.0000000000 0.0000000000 -0.0000000000 -0.0014390600 STRESS TENSOR XC -0.0015620642 -0.0000000000 -0.0000015226 -0.0000000000 -0.0015604692 -0.0000000000 -0.0000015226 -0.0000000000 -0.0015660593 STRESS TENSOR LO -0.1203980417 -0.0000000000 0.0010904494 -0.0000000000 -0.1223346948 -0.0000000000 0.0010904494 -0.0000000000 0.1159730156 STRESS TENSOR HA 0.0580771631 0.0000000000 -0.0003626506 0.0000000000 0.0588861312 0.0000000000 -0.0003626506 0.0000000000 -0.0573675218 STRESS TENSOR NL 0.0052082809 0.0000000000 -0.0000526777 0.0000000000 0.0052119526 -0.0000000000 -0.0000526777 -0.0000000000 0.0051779251 STRESS TENSOR EW 0.0544206371 0.0000000000 -0.0006828133 0.0000000000 0.0555290505 0.0000000000 -0.0006828133 0.0000000000 -0.0665430281 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000005815 0.0000000000 0.0000000526 0.0000000000 0.0000002825 0.0000000000 0.0000000526 0.0000000000 -0.0000024728 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000005815 0.0000000000 0.0000000526 0.0000000000 0.0000002825 0.0000000000 0.0000000526 0.0000000000 -0.0000024728 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.29801673 5.40026616 12.04036835 0.3031199 0.7500000 0.2642310 !ion 2 8.41743159 5.40026616 10.62967988 0.5920927 0.7500000 0.2334387 !ion 3 3.81210538 1.80008872 9.30312571 0.2686859 0.2500000 0.2041787 !ion 4 10.47790292 1.80008872 9.12894324 0.7365375 0.2500000 0.2005975 !ion 5 0.06325678 1.80008872 6.85418825 0.0052609 0.2500000 0.1503326 !ion 6 6.99259282 1.80008872 6.18011364 0.4915504 0.2500000 0.1357969 !ion 7 0.00079803 5.40026616 4.20521596 0.0005596 0.7500000 0.0922314 !ion 8 7.13648539 5.40026616 3.60430875 0.5013417 0.7500000 0.0793079 !ion 9 3.37295821 5.40026616 1.29254308 0.2369028 0.7500000 0.0284698 !ion 10 10.88513376 5.40026616 1.27986290 0.7641810 0.7500000 0.0284612 !ion 11 9.87126648 1.80008872 33.53064483 0.6968801 0.2500000 0.7357690 !ion 12 5.75185162 1.80008872 34.94133330 0.4079073 0.2500000 0.7665613 !ion 13 10.35717783 5.40026616 36.26788748 0.7313141 0.7500000 0.7958213 !ion 14 3.69138029 5.40026616 36.44206995 0.2634625 0.7500000 0.7994025 !ion 15 -0.14105386 5.40026616 38.74012465 -0.0052609 0.7500000 0.8496674 !ion 16 7.17669039 5.40026616 39.39089955 0.5084496 0.7500000 0.8642031 !ion 17 -0.07859511 1.80008872 41.38909693 -0.0005596 0.2500000 0.9077686 !ion 18 7.03279781 1.80008872 41.96670444 0.4986583 0.2500000 0.9206921 !ion 19 10.79632499 1.80008872 44.27847011 0.7630972 0.2500000 0.9715302 !ion 20 3.28414945 1.80008872 44.29115029 0.2358190 0.2500000 0.9715388 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05905526 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.007550 0.018427 0.025441 0.072645 0.083984 0.100441 ik = 2 0.031414 0.044336 0.050960 0.100346 0.101679 0.131604 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.03300 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02600 36 3 4 11 betar_dot_Psi 0.02300 10 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01500 2 6 7 10 modified_gram_schmidt 0.01400 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00400 2 9 10 23 m_CD_hardpart 0.00100 1 10 11 28 m_Force_term_Elocal_and_Epc 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303120 0.750000 0.264231 4.2980 5.4003 12.0404 1 1 1 !** 2 0.592093 0.750000 0.233439 8.4174 5.4003 10.6297 1 1 1 !** 3 0.268686 0.250000 0.204179 3.8121 1.8001 9.3031 1 1 1 !** 4 0.736537 0.250000 0.200597 10.4779 1.8001 9.1289 1 1 1 !** 5 0.005261 0.250000 0.150333 0.0633 1.8001 6.8542 1 1 1 !** 6 0.491550 0.250000 0.135797 6.9926 1.8001 6.1801 1 1 1 !** 7 0.000560 0.750000 0.092231 0.0008 5.4003 4.2052 1 1 1 !** 8 0.501342 0.750000 0.079308 7.1365 5.4003 3.6043 1 1 1 !** 9 0.236903 0.750000 0.028470 3.3730 5.4003 1.2925 1 1 1 !** 10 0.764181 0.750000 0.028461 10.8851 5.4003 1.2799 1 1 1 !** 11 0.696880 0.250000 0.735769 9.8713 1.8001 33.5306 1 1 1 !** 12 0.407907 0.250000 0.766561 5.7519 1.8001 34.9413 1 1 1 !** 13 0.731314 0.750000 0.795821 10.3572 5.4003 36.2679 1 1 1 !** 14 0.263463 0.750000 0.799403 3.6914 5.4003 36.4421 1 1 1 !** 15 -0.005261 0.750000 0.849667 -0.1411 5.4003 38.7401 1 1 1 !** 16 0.508450 0.750000 0.864203 7.1767 5.4003 39.3909 1 1 1 !** 17 -0.000560 0.250000 0.907769 -0.0786 1.8001 41.3891 1 1 1 !** 18 0.498658 0.250000 0.920692 7.0328 1.8001 41.9667 1 1 1 !** 19 0.763097 0.250000 0.971530 10.7963 1.8001 44.2785 1 1 1 !** 20 0.235819 0.250000 0.971539 3.2841 1.8001 44.2912 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2470802820 -0.0000000000 -0.0232997134 b_vector -0.0000000000 7.2003548815 -0.0000000000 c_vector -0.0777970762 0.0000000000 45.5943128976 -- stress tensor obtained from iteration_unit_cell 181 -- -0.0000005815 0.0000000000 0.0000000526 0.0000000000 0.0000002825 0.0000000000 0.0000000526 0.0000000000 -0.0000024728 -- current cps and pos -- 4.2980167288 5.4002661611 12.0403683496 0.3031198704 0.7500000000 0.2642310014 8.4174315878 5.4002661611 10.6296798824 0.5920927142 0.7500000000 0.2334386637 3.8121053756 1.8000887204 9.3031257064 0.2686859204 0.2500000000 0.2041786666 10.4779029153 1.8000887204 9.1289432373 0.7365374944 0.2500000000 0.2005974818 0.0632567809 1.8000887204 6.8541882450 0.0052608826 0.2500000000 0.1503325829 6.9925928161 1.8000887204 6.1801136379 0.4915503584 0.2500000000 0.1357969059 0.0007980332 5.4002661611 4.2052159648 0.0005596494 0.7500000000 0.0922314372 7.1364853915 5.4002661611 3.6043087453 0.5013416906 0.7500000000 0.0793079144 3.3729582136 5.4002661611 1.2925430752 0.2369027911 0.7500000000 0.0284698411 10.8851337573 5.4002661611 1.2798628990 0.7641809928 0.7500000000 0.0284611833 9.8712664770 1.8000887204 33.5306448346 0.6968801296 0.2500000000 0.7357689986 5.7518516180 1.8000887204 34.9413333018 0.4079072858 0.2500000000 0.7665613363 10.3571778302 5.4002661611 36.2678874779 0.7313140796 0.7500000000 0.7958213334 3.6913802905 5.4002661611 36.4420699470 0.2634625056 0.7500000000 0.7994025182 -0.1410538571 5.4002661611 38.7401246526 -0.0052608826 0.7500000000 0.8496674171 7.1766903897 5.4002661611 39.3908995464 0.5084496416 0.7500000000 0.8642030941 -0.0785951093 1.8000887204 41.3890969328 -0.0005596494 0.2500000000 0.9077685628 7.0327978143 1.8000887204 41.9667044390 0.4986583094 0.2500000000 0.9206920856 10.7963249922 1.8000887204 44.2784701091 0.7630972089 0.2500000000 0.9715301589 3.2841494485 1.8000887204 44.2911502853 0.2358190072 0.2500000000 0.9715388167 -- max. stress : 0.0000024728 -- -- force acting on the unit cell -- a_vector -0.0000082856 -0.0000000000 0.0000008074 b_vector -0.0000000000 0.0000020344 0.0000000000 c_vector 0.0000024446 0.0000000000 -0.0001127484 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0022809825 0.0000000000 0.0001391012 b_vector -0.0000000000 -0.0011861688 0.0000000000 c_vector 0.0004156703 0.0000000000 -0.0104160339 max: 0.0104160339 -- new lattice -- a_vector 14.2493612645 -0.0000000000 -0.0231606122 b_vector -0.0000000000 7.1991687127 -0.0000000000 c_vector -0.0773814058 0.0000000000 45.5838968638 -- new cps and pos -- 4.2988179729 5.3993765345 12.0376582749 0.3031198704 0.7500000000 0.2642310014 8.4188791744 5.3993765345 10.6273307382 0.5920927142 0.7500000000 0.2334386637 3.8128031145 1.7997921782 9.3010363490 0.2686859204 0.2500000000 0.2041786666 10.4796663269 1.7997921782 9.1269562603 0.7365374944 0.2500000000 0.2005974818 0.0633312697 1.7997921782 6.8526231075 0.0052608826 0.2500000000 0.1503325829 6.9937704806 1.7997921782 6.1787675480 0.4915503584 0.2500000000 0.1357969059 0.0008376476 5.3993765345 4.2042553569 0.0005596494 0.7500000000 0.0922314372 7.1376619091 5.3993765345 3.6035524086 0.5013416906 0.7500000000 0.0793079144 3.3735104188 5.3993765345 1.2922794858 0.2369027911 0.7500000000 0.0284698411 10.8868886712 5.3993765345 1.2796727448 0.7641809928 0.7500000000 0.0284611833 9.8731618857 1.7997921782 33.5230779767 0.6968801296 0.2500000000 0.7357689986 5.7531006842 1.7997921782 34.9334055134 0.4079072858 0.2500000000 0.7665613363 10.3591767442 5.3993765345 36.2596999025 0.7313140796 0.7500000000 0.7958213334 3.6923135318 5.3993765345 36.4337799912 0.2634625056 0.7500000000 0.7994025182 -0.1407126755 5.3993765345 38.7312737562 -0.0052608826 0.7500000000 0.8496674171 7.1782093781 5.3993765345 39.3819687036 0.5084496416 0.7500000000 0.8642030941 -0.0782190534 1.7997921782 41.3796415069 -0.0005596494 0.2500000000 0.9077685628 7.0343179496 1.7997921782 41.9571838430 0.4986583094 0.2500000000 0.9206920856 10.7984694399 1.7997921782 44.2684567657 0.7630972089 0.2500000000 0.9715301589 3.2850911874 1.7997921782 44.2810635068 0.2358190072 0.2500000000 0.9715388167 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4409 0.0000 0.0002 14.2494 -0.0000 -0.0774 0.0000 0.8728 0.0000 -0.0000 7.1992 0.0000 0.0007 -0.0000 0.1378 -0.0232 -0.0000 45.5839 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.24938 a2= 7.19917 a3= 45.58396 a.u. a = 90.00000 b = 90.19039 g = 90.00000 deg. axis angle 19.23338 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4409 0.0000 0.0002 14.2494 -0.0000 -0.0774 0.0000 0.8728 0.0000 -0.0000 7.1992 0.0000 0.0007 -0.0000 0.1378 -0.0232 -0.0000 45.5839 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.298817973 5.399376535 12.037658275 0.000000000 2 8.418879174 5.399376535 10.627330738 0.000000000 3 3.812803114 1.799792178 9.301036349 0.000000000 4 10.479666327 1.799792178 9.126956260 0.000000000 5 0.063331270 1.799792178 6.852623108 0.000000000 6 6.993770481 1.799792178 6.178767548 0.000000000 7 0.000837648 5.399376535 4.204255357 0.000000000 8 7.137661909 5.399376535 3.603552409 0.000000000 9 3.373510419 5.399376535 1.292279486 0.000000000 10 10.886888671 5.399376535 1.279672745 0.000000000 11 9.873161886 1.799792178 33.523077977 0.000000000 12 5.753100684 1.799792178 34.933405513 0.000000000 13 10.359176744 5.399376535 36.259699903 0.000000000 14 3.692313532 5.399376535 36.433779991 0.000000000 15 -0.140712675 5.399376535 38.731273756 0.000000000 16 7.178209378 5.399376535 39.381968704 0.000000000 17 -0.078219053 1.799792178 41.379641507 0.000000000 18 7.034317950 1.799792178 41.957183843 0.000000000 19 10.798469440 1.799792178 44.268456766 0.000000000 20 3.285091187 1.799792178 44.281063507 0.000000000 === Symmetrized internal coordinates === 1 0.303119870 0.750000000 0.264231001 2 0.592092714 0.750000000 0.233438664 3 0.268685920 0.250000000 0.204178667 4 0.736537494 0.250000000 0.200597482 5 0.005260883 0.250000000 0.150332583 6 0.491550358 0.250000000 0.135796906 7 0.000559649 0.750000000 0.092231437 8 0.501341691 0.750000000 0.079307914 9 0.236902791 0.750000000 0.028469841 10 0.764180993 0.750000000 0.028461183 11 0.696880130 0.250000000 0.735768999 12 0.407907286 0.250000000 0.766561336 13 0.731314080 0.750000000 0.795821333 14 0.263462506 0.750000000 0.799402518 15 -0.005260883 0.750000000 0.849667417 16 0.508449642 0.750000000 0.864203094 17 -0.000559649 0.250000000 0.907768563 18 0.498658309 0.250000000 0.920692086 19 0.763097209 0.250000000 0.971530159 20 0.235819007 0.250000000 0.971538817 === Lattice parameters === a ,b ,c = 14.24938009 7.19916871 45.58396254 Bohr alpha,beta,gamma = 90.00000000 90.19039021 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 3.5996 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 3.5996 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 59 KNXP,KNYP,KNZP = 19 10 59 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 59 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5073 40425 40425 !pwBS kgp_reduced = 40425 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40425 !kgp = 40425 !kgp_reduced = 40425 !|| ista_kngp, iend_kngp = 1, 2022, mp_kngp = 2022, kngp = 40425 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 787 n_rGpv = 19 10 59 mmdim = 38 20 118 !pwBS: g_list size = 38 20 118 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 131308032 131153792 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 170771904 179480832 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1101 -0.3273 0.0687 -0.2500 -0.3750 0.5000 0.5000 2 -0.1101 -0.1091 0.0687 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5075 5075 6235 !# JJT(=sum(iba)) = 10104 MEAN GRV = 3.99987203 !# pwbs kg_gamma = 0 ! iba( 1) = 5029, nbase( 5029, 1) = 6235 ! iba( 2) = 5075, nbase( 5075, 2) = 5729 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2022, mp_kgpm = 2022, kgpm = 40425 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5029 <> !|| ik = 2 iba( 2) = 5075 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002041840334 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2041840334D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40425 newldg = 13415 Ewald sum = 0.202954168343D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.86000 1 1 2 8 m_XC_cal_potential 0.08700 4 2 3 15 m_ES_Vnonlocal_W 0.03300 8 3 4 13 m_ES_WF_in_Rspace(1) 0.03100 42 4 5 11 betar_dot_Psi 0.02900 12 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 10 modified_gram_schmidt 0.01600 4 7 8 26 m_Force_term_drv_of_flmt 0.01600 1 8 9 16 evolve_WFs_in_subspace 0.01500 2 9 10 4 m_PP_local_part 0.01400 1 10 11 12 energy_eigen_values 0.00900 4 11 12 22 m_CD_softpart 0.00700 1 12 13 23 m_CD_hardpart 0.00100 1 13 14 28 m_Force_term_Elocal_and_Epc 0.00100 1 14 15 30 m_CD_wd_chgq 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 6975 182 1 1 ---- TOTAL ENERGY FOR 6975 -TH ITER= -48.588443071659 edel = 0.300167D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.518614945462 HA= 210.330024477244 XC= -21.976294836456 LO= -508.814827986127 NL= 17.399871984811 EW= 202.954168343407 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 836, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 6975) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05700 21.84 6 1 2 17 decide_correction_vector 0.05600 21.46 6 2 3 15 m_ES_Vnonlocal_W 0.04300 16.48 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04100 15.71 54 4 5 20 prepare_Hloc_phi 0.03900 14.94 6 5 6 11 betar_dot_Psi 0.03200 12.26 10 6 7 8 m_XC_cal_potential 0.02400 9.20 2 7 8 16 evolve_WFs_in_subspace 0.01300 4.98 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.68 6 9 10 22 m_CD_softpart 0.00700 2.68 1 10 Total cputime of ( 6975 )-th iteration 0.26100 / 1514.083 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6976 182 1 2 ---- TOTAL ENERGY FOR 6976 -TH ITER= -76.103713253644 edel = -0.275153D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.748784734746 HA= 298.434127323740 XC= -24.277857057301 LO= -606.593021211418 NL= 20.630084613183 EW= 202.954168343407 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 30, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6977 182 1 3 ---- TOTAL ENERGY FOR 6977 -TH ITER= -77.792054839585 edel = -0.168834D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.663513396799 HA= 295.515754849442 XC= -24.390833671784 LO= -603.163372757692 NL= 19.628715000243 EW= 202.954168343407 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6978 182 1 4 ---- TOTAL ENERGY FOR 6978 -TH ITER= -78.193339416897 edel = -0.401285D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.210195529729 HA= 292.797545611201 XC= -24.277340376092 LO= -599.768596012498 NL= 18.890687487357 EW= 202.954168343407 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6979 182 1 5 ---- TOTAL ENERGY FOR 6979 -TH ITER= -78.429269509147 edel = -0.235930D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.332335695383 HA= 289.061312986909 XC= -23.962024214284 LO= -594.462105213590 NL= 17.647042893028 EW= 202.954168343407 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6980 182 1 6 ---- TOTAL ENERGY FOR 6980 -TH ITER= -78.456433588817 edel = -0.271641D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.331454160612 HA= 288.472944122785 XC= -23.958975101597 LO= -593.861143360764 NL= 17.605118246740 EW= 202.954168343407 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6981 182 1 7 ---- TOTAL ENERGY FOR 6981 -TH ITER= -78.529025087013 edel = -0.725915D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.302280251296 HA= 285.730539793024 XC= -23.949558322615 LO= -591.052271289479 NL= 17.485816137355 EW= 202.954168343407 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6982 182 1 8 ---- TOTAL ENERGY FOR 6982 -TH ITER= -78.544977648939 edel = -0.159526D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.249537082489 HA= 284.982598559020 XC= -23.930018527152 LO= -590.241088189135 NL= 17.439825082433 EW= 202.954168343407 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 134, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6983 182 1 9 ---- TOTAL ENERGY FOR 6983 -TH ITER= -78.578398587691 edel = -0.334209D-01 : SOLVER = SUBMAT + RMM3 KI= 30.169340608008 HA= 282.779671323932 XC= -23.898508492788 LO= -587.999334202002 NL= 17.416263831752 EW= 202.954168343407 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1053, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 6983) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.00 8 1 2 11 betar_dot_Psi 0.03200 20.00 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 18.13 36 3 4 8 m_XC_cal_potential 0.02400 15.00 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.75 2 5 6 22 m_CD_softpart 0.00700 4.38 1 6 7 12 energy_eigen_values 0.00500 3.12 2 7 8 10 modified_gram_schmidt 0.00200 1.25 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 6983 )-th iteration 0.16000 / 1516.063 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6984 182 1 10 ---- TOTAL ENERGY FOR 6984 -TH ITER= -78.589002367586 edel = -0.106038D-01 : SOLVER = SUBMAT + RMM3 KI= 30.126265067747 HA= 281.615889005269 XC= -23.882850471320 LO= -586.800697406735 NL= 17.398223094047 EW= 202.954168343407 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 504, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6985 182 1 11 ---- TOTAL ENERGY FOR 6985 -TH ITER= -78.594710622326 edel = -0.570825D-02 : SOLVER = SUBMAT + RMM3 KI= 30.126562966443 HA= 281.246463111516 XC= -23.882992440065 LO= -586.438811235501 NL= 17.399898631874 EW= 202.954168343407 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3329, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6986 182 1 12 ---- TOTAL ENERGY FOR 6986 -TH ITER= -78.599396590068 edel = -0.468597D-02 : SOLVER = SUBMAT + RMM3 KI= 30.119233327706 HA= 279.963833768285 XC= -23.879566089495 LO= -585.162772203423 NL= 17.405706263452 EW= 202.954168343407 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4158, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6987 182 1 13 ---- TOTAL ENERGY FOR 6987 -TH ITER= -78.604002892203 edel = -0.460630D-02 : SOLVER = SUBMAT + RMM3 KI= 30.073468214905 HA= 279.019029800352 XC= -23.860511380239 LO= -584.177942809069 NL= 17.387784938440 EW= 202.954168343407 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4157, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6988 182 1 14 ---- TOTAL ENERGY FOR 6988 -TH ITER= -78.603465739011 edel = 0.537153D-03 : SOLVER = SUBMAT + RMM3 KI= 30.047751616216 HA= 278.673671201299 XC= -23.849800431849 LO= -583.802515153414 NL= 17.373258685329 EW= 202.954168343407 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2516, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6989 182 1 15 ---- TOTAL ENERGY FOR 6989 -TH ITER= -78.604766887532 edel = -0.130115D-02 : SOLVER = SUBMAT + RMM3 KI= 30.056241733357 HA= 278.906476606788 XC= -23.854288373389 LO= -584.040472352869 NL= 17.373107155174 EW= 202.954168343407 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2186, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 6990 182 1 16 ---- TOTAL ENERGY FOR 6990 -TH ITER= -78.604909795782 edel = -0.142908D-03 : SOLVER = SUBMAT + RMM3 KI= 30.050832688997 HA= 278.865410279278 XC= -23.852204722133 LO= -583.994598107617 NL= 17.371481722286 EW= 202.954168343407 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 277, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 6990) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 23.98 8 1 2 11 betar_dot_Psi 0.03100 18.13 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 15.79 36 3 4 8 m_XC_cal_potential 0.02300 13.45 2 4 5 16 evolve_WFs_in_subspace 0.01300 7.60 2 5 6 10 modified_gram_schmidt 0.01200 7.02 2 6 7 22 m_CD_softpart 0.00700 4.09 1 7 8 12 energy_eigen_values 0.00500 2.92 2 8 9 23 m_CD_hardpart 0.00100 0.58 1 9 10 25 m_CD_mix_pulay 0.00100 0.58 1 10 Total cputime of ( 6990 )-th iteration 0.17100 / 1517.190 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6991 182 1 17 ---- TOTAL ENERGY FOR 6991 -TH ITER= -78.604988094928 edel = -0.782991D-04 : SOLVER = SUBMAT + RMM3 KI= 30.051538951227 HA= 278.915230199163 XC= -23.852845655144 LO= -584.047330284754 NL= 17.374250351173 EW= 202.954168343407 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 6991) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.62 8 1 2 11 betar_dot_Psi 0.03200 20.00 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02500 15.63 36 3 4 8 m_XC_cal_potential 0.02200 13.75 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.12 2 5 6 22 m_CD_softpart 0.00700 4.38 1 6 7 12 energy_eigen_values 0.00500 3.12 2 7 8 10 modified_gram_schmidt 0.00200 1.25 2 8 9 25 m_CD_mix_pulay 0.00200 1.25 1 9 Total cputime of ( 6991 )-th iteration 0.16000 / 1517.350 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 6992 182 1 18 ---- TOTAL ENERGY FOR 6992 -TH ITER= -78.605085308436 edel = -0.972135D-04 : SOLVER = SUBMAT + RMM3 KI= 30.045433391037 HA= 278.782281259937 XC= -23.850489153792 LO= -583.907916601455 NL= 17.371437452432 EW= 202.954168343407 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6993 182 1 19 ---- TOTAL ENERGY FOR 6993 -TH ITER= -78.605110019600 edel = -0.247112D-04 : SOLVER = SUBMAT + RMM3 KI= 30.043929328368 HA= 278.763035470987 XC= -23.849812558036 LO= -583.887803426783 NL= 17.371372822457 EW= 202.954168343407 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6994 182 1 20 ---- TOTAL ENERGY FOR 6994 -TH ITER= -78.605124881910 edel = -0.148623D-04 : SOLVER = SUBMAT + RMM3 KI= 30.041477786414 HA= 278.669836694284 XC= -23.848739798699 LO= -583.792018588200 NL= 17.370150680883 EW= 202.954168343407 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6995 182 1 21 ---- TOTAL ENERGY FOR 6995 -TH ITER= -78.605126333025 edel = -0.145112D-05 : SOLVER = SUBMAT + RMM3 KI= 30.041861610376 HA= 278.659414598257 XC= -23.848908475040 LO= -583.782236138507 NL= 17.370573728481 EW= 202.954168343407 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6996 182 1 22 ---- TOTAL ENERGY FOR 6996 -TH ITER= -78.605127023574 edel = -0.690549D-06 : SOLVER = SUBMAT + RMM3 KI= 30.041991958873 HA= 278.659311700772 XC= -23.848941762539 LO= -583.782484018385 NL= 17.370826754299 EW= 202.954168343407 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6997 182 1 23 ---- TOTAL ENERGY FOR 6997 -TH ITER= -78.605127575909 edel = -0.552335D-06 : SOLVER = SUBMAT + RMM3 KI= 30.042108364904 HA= 278.663689431689 XC= -23.848990734216 LO= -583.787017184206 NL= 17.370914202513 EW= 202.954168343407 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6998 182 1 24 ---- TOTAL ENERGY FOR 6998 -TH ITER= -78.605128092276 edel = -0.516368D-06 : SOLVER = SUBMAT + RMM3 KI= 30.042412952039 HA= 278.679719148047 XC= -23.849116467203 LO= -583.803398870013 NL= 17.371086801448 EW= 202.954168343407 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 6999 182 1 25 ---- TOTAL ENERGY FOR 6999 -TH ITER= -78.605128269688 edel = -0.177412D-06 : SOLVER = SUBMAT + RMM3 KI= 30.042224984195 HA= 278.677301962550 XC= -23.849040398510 LO= -583.800711893943 NL= 17.370928732614 EW= 202.954168343407 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7000 182 1 26 ---- TOTAL ENERGY FOR 7000 -TH ITER= -78.605128327230 edel = -0.575415D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042194007621 HA= 278.677049674878 XC= -23.849029329814 LO= -583.800413494313 NL= 17.370902470992 EW= 202.954168343407 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7001 182 1 27 ---- TOTAL ENERGY FOR 7001 -TH ITER= -78.605128356698 edel = -0.294680D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042215368613 HA= 278.677759397274 XC= -23.849036535236 LO= -583.801160325760 NL= 17.370925395003 EW= 202.954168343407 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7002 182 1 28 ---- TOTAL ENERGY FOR 7002 -TH ITER= -78.605128379710 edel = -0.230126D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042192896859 HA= 278.677223412747 XC= -23.849027653968 LO= -583.800608622691 NL= 17.370923243937 EW= 202.954168343407 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7003 182 1 29 ---- TOTAL ENERGY FOR 7003 -TH ITER= -78.605128391289 edel = -0.115788D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042168502366 HA= 278.676092519131 XC= -23.849017540687 LO= -583.799453223523 NL= 17.370913008017 EW= 202.954168343407 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7004 182 1 30 ---- TOTAL ENERGY FOR 7004 -TH ITER= -78.605128403060 edel = -0.117711D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042164606910 HA= 278.675504019300 XC= -23.849015957934 LO= -583.798864716346 NL= 17.370915301604 EW= 202.954168343407 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7005 182 1 31 ---- TOTAL ENERGY FOR 7005 -TH ITER= -78.605128405118 edel = -0.205718D-08 : SOLVER = SUBMAT + RMM3 KI= 30.042157726339 HA= 278.675197345736 XC= -23.849012984698 LO= -583.798549676873 NL= 17.370910840971 EW= 202.954168343407 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7006 182 1 32 ---- TOTAL ENERGY FOR 7006 -TH ITER= -78.605128413638 edel = -0.852091D-08 : SOLVER = SUBMAT + RMM3 KI= 30.042159765901 HA= 278.675344655273 XC= -23.849013596728 LO= -583.798698073919 NL= 17.370910492428 EW= 202.954168343407 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7007 182 1 33 ---- TOTAL ENERGY FOR 7007 -TH ITER= -78.605128414450 edel = -0.811340D-09 : SOLVER = SUBMAT + RMM3 KI= 30.042160765386 HA= 278.675497504376 XC= -23.849013877749 LO= -583.798851050447 NL= 17.370909900578 EW= 202.954168343407 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.8113D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.993352596284D-03 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 7007 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.298818 5.399377 12.037658 0.000036 0.000000 0.000993 0.000993 !forc 2 11 9.873162 1.799792 33.523078 -0.000036 0.000000 -0.000993 0.000993 !forc 3 2 8.418879 5.399377 10.627331 -0.000113 0.000000 0.000834 0.000842 !forc 4 12 5.753101 1.799792 34.933406 0.000113 0.000000 -0.000834 0.000842 !forc 5 4 10.479666 1.799792 9.126956 0.000001 0.000000 0.000691 0.000691 !forc 6 14 3.692314 5.399377 36.433780 -0.000001 0.000000 -0.000691 0.000691 !forc 7 13 10.359177 5.399377 36.259700 -0.000022 0.000000 -0.000676 0.000677 !forc 8 3 3.812803 1.799792 9.301036 0.000022 0.000000 0.000676 0.000677 !forc 9 5 0.063331 1.799792 6.852623 0.000011 0.000000 0.000615 0.000615 !forc 10 15 -0.140713 5.399377 38.731274 -0.000011 0.000000 -0.000615 0.000615 STRESS TENSOR KI 0.0042542895 -0.0000000000 0.0000092755 -0.0000000000 0.0042699121 -0.0000000000 0.0000092755 -0.0000000000 0.0043249118 STRESS TENSOR G1 -0.0004222819 0.0000000000 -0.0000045174 0.0000000000 -0.0004205878 0.0000000000 -0.0000045174 0.0000000000 -0.0004323576 STRESS TENSOR G2 0.0002992585 -0.0000000000 0.0000029952 -0.0000000000 0.0002991620 -0.0000000000 0.0000029952 -0.0000000000 0.0003053317 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014394771 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014394771 0.0000000000 0.0000000000 0.0000000000 -0.0014394771 STRESS TENSOR XC -0.0015625006 0.0000000000 -0.0000015222 0.0000000000 -0.0015609030 0.0000000000 -0.0000015222 0.0000000000 -0.0015665030 STRESS TENSOR LO -0.1203955052 -0.0000000000 0.0010881115 -0.0000000000 -0.1223382575 -0.0000000000 0.0010881115 -0.0000000000 0.1159731417 STRESS TENSOR HA 0.0580756941 0.0000000000 -0.0003615180 0.0000000000 0.0588861750 0.0000000000 -0.0003615180 0.0000000000 -0.0573667634 STRESS TENSOR NL 0.0052095116 0.0000000000 -0.0000526886 0.0000000000 0.0052137718 -0.0000000000 -0.0000526886 -0.0000000000 0.0051793430 STRESS TENSOR EW 0.0544175508 0.0000000000 -0.0006815915 0.0000000000 0.0555304359 0.0000000000 -0.0006815915 0.0000000000 -0.0665459634 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000009598 -0.0000000000 0.0000000667 -0.0000000000 0.0000011344 0.0000000000 0.0000000667 0.0000000000 -0.0000018333 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000009598 -0.0000000000 0.0000000667 -0.0000000000 0.0000011344 0.0000000000 0.0000000667 0.0000000000 -0.0000018333 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.29881797 5.39937653 12.03765827 0.3031199 0.7500000 0.2642310 !ion 2 8.41887917 5.39937653 10.62733074 0.5920927 0.7500000 0.2334387 !ion 3 3.81280311 1.79979218 9.30103635 0.2686859 0.2500000 0.2041787 !ion 4 10.47966633 1.79979218 9.12695626 0.7365375 0.2500000 0.2005975 !ion 5 0.06333127 1.79979218 6.85262311 0.0052609 0.2500000 0.1503326 !ion 6 6.99377048 1.79979218 6.17876755 0.4915504 0.2500000 0.1357969 !ion 7 0.00083765 5.39937653 4.20425536 0.0005596 0.7500000 0.0922314 !ion 8 7.13766191 5.39937653 3.60355241 0.5013417 0.7500000 0.0793079 !ion 9 3.37351042 5.39937653 1.29227949 0.2369028 0.7500000 0.0284698 !ion 10 10.88688867 5.39937653 1.27967274 0.7641810 0.7500000 0.0284612 !ion 11 9.87316189 1.79979218 33.52307798 0.6968801 0.2500000 0.7357690 !ion 12 5.75310068 1.79979218 34.93340551 0.4079073 0.2500000 0.7665613 !ion 13 10.35917674 5.39937653 36.25969990 0.7313141 0.7500000 0.7958213 !ion 14 3.69231353 5.39937653 36.43377999 0.2634625 0.7500000 0.7994025 !ion 15 -0.14071268 5.39937653 38.73127376 -0.0052609 0.7500000 0.8496674 !ion 16 7.17820938 5.39937653 39.38196870 0.5084496 0.7500000 0.8642031 !ion 17 -0.07821905 1.79979218 41.37964151 -0.0005596 0.2500000 0.9077686 !ion 18 7.03431795 1.79979218 41.95718384 0.4986583 0.2500000 0.9206921 !ion 19 10.79846944 1.79979218 44.26845677 0.7630972 0.2500000 0.9715302 !ion 20 3.28509119 1.79979218 44.28106351 0.2358190 0.2500000 0.9715388 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.06109609 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.007574 0.018504 0.025517 0.072688 0.084030 0.100499 ik = 2 0.031471 0.044422 0.051042 0.100425 0.101756 0.131776 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 13 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07800 3 1 2 15 m_ES_Vnonlocal_W 0.04000 8 2 3 11 betar_dot_Psi 0.03300 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02900 36 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01300 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00400 2 8 9 25 m_CD_mix_pulay 0.00200 1 9 10 10 modified_gram_schmidt 0.00200 2 10 11 23 m_CD_hardpart 0.00100 1 11 12 28 m_Force_term_Elocal_and_Epc 0.00100 1 12 13 30 m_CD_wd_chgq 0.00100 1 13 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303120 0.750000 0.264231 4.2988 5.3994 12.0377 1 1 1 !** 2 0.592093 0.750000 0.233439 8.4189 5.3994 10.6273 1 1 1 !** 3 0.268686 0.250000 0.204179 3.8128 1.7998 9.3010 1 1 1 !** 4 0.736537 0.250000 0.200597 10.4797 1.7998 9.1270 1 1 1 !** 5 0.005261 0.250000 0.150333 0.0633 1.7998 6.8526 1 1 1 !** 6 0.491550 0.250000 0.135797 6.9938 1.7998 6.1788 1 1 1 !** 7 0.000560 0.750000 0.092231 0.0008 5.3994 4.2043 1 1 1 !** 8 0.501342 0.750000 0.079308 7.1377 5.3994 3.6036 1 1 1 !** 9 0.236903 0.750000 0.028470 3.3735 5.3994 1.2923 1 1 1 !** 10 0.764181 0.750000 0.028461 10.8869 5.3994 1.2797 1 1 1 !** 11 0.696880 0.250000 0.735769 9.8732 1.7998 33.5231 1 1 1 !** 12 0.407907 0.250000 0.766561 5.7531 1.7998 34.9334 1 1 1 !** 13 0.731314 0.750000 0.795821 10.3592 5.3994 36.2597 1 1 1 !** 14 0.263463 0.750000 0.799403 3.6923 5.3994 36.4338 1 1 1 !** 15 -0.005261 0.750000 0.849667 -0.1407 5.3994 38.7313 1 1 1 !** 16 0.508450 0.750000 0.864203 7.1782 5.3994 39.3820 1 1 1 !** 17 -0.000560 0.250000 0.907769 -0.0782 1.7998 41.3796 1 1 1 !** 18 0.498658 0.250000 0.920692 7.0343 1.7998 41.9572 1 1 1 !** 19 0.763097 0.250000 0.971530 10.7985 1.7998 44.2685 1 1 1 !** 20 0.235819 0.250000 0.971539 3.2851 1.7998 44.2811 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2493612645 -0.0000000000 -0.0231606122 b_vector -0.0000000000 7.1991687127 -0.0000000000 c_vector -0.0773814058 0.0000000000 45.5838968638 -- stress tensor obtained from iteration_unit_cell 182 -- -0.0000009598 -0.0000000000 0.0000000667 -0.0000000000 0.0000011344 0.0000000000 0.0000000667 0.0000000000 -0.0000018333 -- current cps and pos -- 4.2988179729 5.3993765345 12.0376582749 0.3031198704 0.7500000000 0.2642310014 8.4188791744 5.3993765345 10.6273307382 0.5920927142 0.7500000000 0.2334386637 3.8128031145 1.7997921782 9.3010363490 0.2686859204 0.2500000000 0.2041786666 10.4796663269 1.7997921782 9.1269562603 0.7365374944 0.2500000000 0.2005974818 0.0633312697 1.7997921782 6.8526231075 0.0052608826 0.2500000000 0.1503325829 6.9937704806 1.7997921782 6.1787675480 0.4915503584 0.2500000000 0.1357969059 0.0008376476 5.3993765345 4.2042553569 0.0005596494 0.7500000000 0.0922314372 7.1376619091 5.3993765345 3.6035524086 0.5013416906 0.7500000000 0.0793079144 3.3735104188 5.3993765345 1.2922794858 0.2369027911 0.7500000000 0.0284698411 10.8868886712 5.3993765345 1.2796727448 0.7641809928 0.7500000000 0.0284611833 9.8731618857 1.7997921782 33.5230779767 0.6968801296 0.2500000000 0.7357689986 5.7531006842 1.7997921782 34.9334055134 0.4079072858 0.2500000000 0.7665613363 10.3591767442 5.3993765345 36.2596999025 0.7313140796 0.7500000000 0.7958213334 3.6923135318 5.3993765345 36.4337799912 0.2634625056 0.7500000000 0.7994025182 -0.1407126755 5.3993765345 38.7312737562 -0.0052608826 0.7500000000 0.8496674171 7.1782093781 5.3993765345 39.3819687036 0.5084496416 0.7500000000 0.8642030941 -0.0782190534 1.7997921782 41.3796415069 -0.0005596494 0.2500000000 0.9077685628 7.0343179496 1.7997921782 41.9571838430 0.4986583094 0.2500000000 0.9206920856 10.7984694399 1.7997921782 44.2684567657 0.7630972089 0.2500000000 0.9715301589 3.2850911874 1.7997921782 44.2810635068 0.2358190072 0.2500000000 0.9715388167 -- max. stress : 0.0000018333 -- -- force acting on the unit cell -- a_vector -0.0000136782 -0.0000000000 0.0000009932 b_vector -0.0000000000 0.0000081666 0.0000000000 c_vector 0.0000031158 0.0000000000 -0.0000835762 !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0016146742 0.0000000000 0.0001006693 b_vector -0.0000000000 -0.0008362478 0.0000000000 c_vector 0.0003010566 -0.0000000000 -0.0075168214 max: 0.0075168214 -- new lattice -- a_vector 14.2509759387 -0.0000000000 -0.0230599429 b_vector -0.0000000000 7.1983324649 -0.0000000000 c_vector -0.0770803492 0.0000000000 45.5763800424 -- new cps and pos -- 4.2993869612 5.3987493487 12.0357026125 0.3031198704 0.7500000000 0.2642310014 8.4199054895 5.3987493487 10.6256356270 0.5920927142 0.7500000000 0.2334386637 3.8132984240 1.7995831162 9.2995286229 0.2686859204 0.2500000000 0.2041786666 10.4809159862 1.7995831162 9.1255225516 0.7365374944 0.2500000000 0.2005974818 0.0633850229 1.7995831162 6.8514936140 0.0052608826 0.2500000000 0.1503325829 6.9946050568 1.7995831162 6.1777962709 0.4915503584 0.2500000000 0.1357969059 0.0008663181 5.3987493487 4.2035621260 0.0005596494 0.7500000000 0.0922314372 7.1384952887 5.3987493487 3.6030067349 0.5013416906 0.7500000000 0.0793079144 3.3739015106 5.3987493487 1.2920893320 0.2369027911 0.7500000000 0.0284698411 10.8881311430 5.3987493487 1.2795357367 0.7641809928 0.7500000000 0.0284611833 9.8745086282 1.7995831162 33.5176174870 0.6968801296 0.2500000000 0.7357689986 5.7539901000 1.7995831162 34.9276844725 0.4079072858 0.2500000000 0.7665613363 10.3605971654 5.3987493487 36.2537914766 0.7313140796 0.7500000000 0.7958213334 3.6929796033 5.3987493487 36.4277975479 0.2634625056 0.7500000000 0.7994025182 -0.1404653721 5.3987493487 38.7248864284 -0.0052608826 0.7500000000 0.8496674171 7.1792905326 5.3987493487 39.3755238286 0.5084496416 0.7500000000 0.8642030941 -0.0779466673 1.7995831162 41.3728179164 -0.0005596494 0.2500000000 0.9077685628 7.0354003007 1.7995831162 41.9503133646 0.4986583094 0.2500000000 0.9206920856 10.7999940788 1.7995831162 44.2612307675 0.7630972089 0.2500000000 0.9715301589 3.2857644464 1.7995831162 44.2737843627 0.2358190072 0.2500000000 0.9715388167 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4409 0.0000 0.0002 14.2510 -0.0000 -0.0771 0.0000 0.8729 0.0000 -0.0000 7.1983 0.0000 0.0007 -0.0000 0.1379 -0.0231 -0.0000 45.5764 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.25099 a2= 7.19833 a3= 45.57645 a.u. a = 90.00000 b = 90.18961 g = 90.00000 deg. axis angle 19.23777 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4409 0.0000 0.0002 14.2510 -0.0000 -0.0771 0.0000 0.8729 0.0000 -0.0000 7.1983 0.0000 0.0007 -0.0000 0.1379 -0.0231 -0.0000 45.5764 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.299386961 5.398749349 12.035702613 0.000000000 2 8.419905489 5.398749349 10.625635627 0.000000000 3 3.813298424 1.799583116 9.299528623 0.000000000 4 10.480915986 1.799583116 9.125522552 0.000000000 5 0.063385023 1.799583116 6.851493614 0.000000000 6 6.994605057 1.799583116 6.177796271 0.000000000 7 0.000866318 5.398749349 4.203562126 0.000000000 8 7.138495289 5.398749349 3.603006735 0.000000000 9 3.373901511 5.398749349 1.292089332 0.000000000 10 10.888131143 5.398749349 1.279535737 0.000000000 11 9.874508628 1.799583116 33.517617487 0.000000000 12 5.753990100 1.799583116 34.927684472 0.000000000 13 10.360597165 5.398749349 36.253791477 0.000000000 14 3.692979603 5.398749349 36.427797548 0.000000000 15 -0.140465372 5.398749349 38.724886428 0.000000000 16 7.179290533 5.398749349 39.375523829 0.000000000 17 -0.077946667 1.799583116 41.372817916 0.000000000 18 7.035400301 1.799583116 41.950313365 0.000000000 19 10.799994079 1.799583116 44.261230768 0.000000000 20 3.285764446 1.799583116 44.273784363 0.000000000 === Symmetrized internal coordinates === 1 0.303119870 0.750000000 0.264231001 2 0.592092714 0.750000000 0.233438664 3 0.268685920 0.250000000 0.204178667 4 0.736537494 0.250000000 0.200597482 5 0.005260883 0.250000000 0.150332583 6 0.491550358 0.250000000 0.135796906 7 0.000559649 0.750000000 0.092231437 8 0.501341691 0.750000000 0.079307914 9 0.236902791 0.750000000 0.028469841 10 0.764180993 0.750000000 0.028461183 11 0.696880130 0.250000000 0.735768999 12 0.407907286 0.250000000 0.766561336 13 0.731314080 0.750000000 0.795821333 14 0.263462506 0.750000000 0.799402518 15 -0.005260883 0.750000000 0.849667417 16 0.508449642 0.750000000 0.864203094 17 -0.000559649 0.250000000 0.907768563 18 0.498658309 0.250000000 0.920692086 19 0.763097209 0.250000000 0.971530159 20 0.235819007 0.250000000 0.971538817 === Lattice parameters === a ,b ,c = 14.25099460 7.19833246 45.57644522 Bohr alpha,beta,gamma = 90.00000000 90.18961249 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 3.5992 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 3.5992 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 59 KNXP,KNYP,KNZP = 19 10 59 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 59 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5073 40421 40421 !pwBS kgp_reduced = 40421 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40421 !kgp = 40421 !kgp_reduced = 40421 !|| ista_kngp, iend_kngp = 1, 2022, mp_kngp = 2022, kngp = 40421 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 787 n_rGpv = 19 10 59 mmdim = 38 20 118 !pwBS: g_list size = 38 20 118 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 145770048 170761280 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 165426496 180086912 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1101 -0.3273 0.0687 -0.2500 -0.3750 0.5000 0.5000 2 -0.1101 -0.1091 0.0687 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5075 5075 6235 !# JJT(=sum(iba)) = 10101 MEAN GRV = 3.99982861 !# pwbs kg_gamma = 0 ! iba( 1) = 5026, nbase( 5026, 1) = 6235 ! iba( 2) = 5075, nbase( 5075, 2) = 5729 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2022, mp_kgpm = 2022, kgpm = 40421 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5026 <> !|| ik = 2 iba( 2) = 5075 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002042182878 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2042182878D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40421 newldg = 13417 Ewald sum = 0.202904230246D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 17 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.85600 1 1 2 8 m_XC_cal_potential 0.09100 4 2 3 11 betar_dot_Psi 0.04000 12 3 4 15 m_ES_Vnonlocal_W 0.04000 8 4 5 13 m_ES_WF_in_Rspace(1) 0.03500 42 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 16 evolve_WFs_in_subspace 0.01300 2 8 9 4 m_PP_local_part 0.01300 1 9 10 12 energy_eigen_values 0.01000 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00400 4 12 13 25 m_CD_mix_pulay 0.00200 1 13 14 1 m_IS_symm_check_of_pos 0.00100 1 14 15 23 m_CD_hardpart 0.00100 1 15 16 28 m_Force_term_Elocal_and_Epc 0.00100 1 16 17 30 m_CD_wd_chgq 0.00100 1 17 <> ---- iteration(total, unitcell, ionic, elelctronic) = 7008 183 1 1 ---- TOTAL ENERGY FOR 7008 -TH ITER= -48.314685564646 edel = 0.302904D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.496897778760 HA= 209.230870718662 XC= -21.938267995745 LO= -507.487203533736 NL= 17.478792585746 EW= 202.904230246433 PC= 0.000000000000 EN= -0.000005364765 PHYSICALLY CORRECT ENERGY = -48.314682882264 ### Warning(4202): Number of <> = 926, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 7008) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05600 21.71 6 1 2 17 decide_correction_vector 0.05400 20.93 6 2 3 15 m_ES_Vnonlocal_W 0.04300 16.67 8 3 4 20 prepare_Hloc_phi 0.04000 15.50 6 4 5 13 m_ES_WF_in_Rspace(1) 0.03900 15.12 54 5 6 11 betar_dot_Psi 0.03000 11.63 10 6 7 8 m_XC_cal_potential 0.02300 8.91 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.04 2 8 9 22 m_CD_softpart 0.00800 3.10 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.71 6 10 Total cputime of ( 7008 )-th iteration 0.25800 / 1521.234 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7009 183 1 2 ---- TOTAL ENERGY FOR 7009 -TH ITER= -76.197587958326 edel = -0.278829D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.702113861500 HA= 297.272733947902 XC= -24.287545971366 LO= -605.473827983381 NL= 20.684707940586 EW= 202.904230246433 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 40, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7010 183 1 3 ---- TOTAL ENERGY FOR 7010 -TH ITER= -77.802863394672 edel = -0.160528D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.671495625407 HA= 295.388345778396 XC= -24.398793265956 LO= -603.021089649576 NL= 19.652947870625 EW= 202.904230246433 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7011 183 1 4 ---- TOTAL ENERGY FOR 7011 -TH ITER= -78.191839070557 edel = -0.388976D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.215842038090 HA= 292.875677834766 XC= -24.279750414060 LO= -599.805359217949 NL= 18.897520442163 EW= 202.904230246433 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7012 183 1 5 ---- TOTAL ENERGY FOR 7012 -TH ITER= -78.424832266092 edel = -0.232993D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.342384088594 HA= 289.149933612748 XC= -23.965672466500 LO= -594.509689742296 NL= 17.653981994929 EW= 202.904230246433 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 7012) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06700 24.72 6 1 2 17 decide_correction_vector 0.05900 21.77 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 15.50 54 3 4 15 m_ES_Vnonlocal_W 0.04200 15.50 8 4 5 20 prepare_Hloc_phi 0.03900 14.39 6 5 6 11 betar_dot_Psi 0.03100 11.44 10 6 7 8 m_XC_cal_potential 0.02400 8.86 2 7 8 16 evolve_WFs_in_subspace 0.01300 4.80 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01000 3.69 6 9 10 22 m_CD_softpart 0.00700 2.58 1 10 Total cputime of ( 7012 )-th iteration 0.27100 / 1522.287 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7013 183 1 6 ---- TOTAL ENERGY FOR 7013 -TH ITER= -78.456000798381 edel = -0.311685D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.340924427571 HA= 288.448559551711 XC= -23.962631655960 LO= -593.798076961416 NL= 17.610993593281 EW= 202.904230246433 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 7013) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.31 6 1 2 17 decide_correction_vector 0.05400 20.77 6 2 3 15 m_ES_Vnonlocal_W 0.04300 16.54 8 3 4 13 m_ES_WF_in_Rspace(1) 0.03900 15.00 54 4 5 20 prepare_Hloc_phi 0.03900 15.00 6 5 6 11 betar_dot_Psi 0.03000 11.54 10 6 7 8 m_XC_cal_potential 0.02400 9.23 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.00 2 8 9 22 m_CD_softpart 0.00800 3.08 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.69 6 10 Total cputime of ( 7013 )-th iteration 0.26000 / 1522.547 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7014 183 1 7 ---- TOTAL ENERGY FOR 7014 -TH ITER= -78.530068581688 edel = -0.740678D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.298442197738 HA= 285.649901263611 XC= -23.948210076022 LO= -590.915509430127 NL= 17.481077216679 EW= 202.904230246433 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7015 183 1 8 ---- TOTAL ENERGY FOR 7015 -TH ITER= -78.549248660566 edel = -0.191801D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.231373827176 HA= 284.709085269774 XC= -23.923588889569 LO= -589.896095488297 NL= 17.425746373917 EW= 202.904230246433 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 397, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7016 183 1 9 ---- TOTAL ENERGY FOR 7016 -TH ITER= -78.582489123719 edel = -0.332405D-01 : SOLVER = SUBMAT + RMM3 KI= 30.160379357759 HA= 282.360867529497 XC= -23.895660859311 LO= -587.522811118415 NL= 17.410505720317 EW= 202.904230246433 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1210, (node 0) = 0 << CPU Time Consumption -- TOP 8 Subroutines ( 7016) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04200 26.58 8 1 2 11 betar_dot_Psi 0.03200 20.25 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 17.09 36 3 4 8 m_XC_cal_potential 0.02300 14.56 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.23 2 5 6 22 m_CD_softpart 0.00700 4.43 1 6 7 12 energy_eigen_values 0.00400 2.53 2 7 8 10 modified_gram_schmidt 0.00200 1.27 2 8 Total cputime of ( 7016 )-th iteration 0.15800 / 1523.226 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7017 183 1 10 ---- TOTAL ENERGY FOR 7017 -TH ITER= -78.591761502746 edel = -0.927238D-02 : SOLVER = SUBMAT + RMM3 KI= 30.124416041527 HA= 281.275163169695 XC= -23.882507479896 LO= -586.410702571769 NL= 17.397639091266 EW= 202.904230246433 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 592, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7018 183 1 11 ---- TOTAL ENERGY FOR 7018 -TH ITER= -78.595186488138 edel = -0.342499D-02 : SOLVER = SUBMAT + RMM3 KI= 30.128016236333 HA= 281.129858658986 XC= -23.883205478418 LO= -586.276298395711 NL= 17.402212244240 EW= 202.904230246433 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2986, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7019 183 1 12 ---- TOTAL ENERGY FOR 7019 -TH ITER= -78.598956097515 edel = -0.376961D-02 : SOLVER = SUBMAT + RMM3 KI= 30.123406583421 HA= 280.242580577128 XC= -23.880787333031 LO= -585.396133591033 NL= 17.407747419567 EW= 202.904230246433 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4100, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7020 183 1 13 ---- TOTAL ENERGY FOR 7020 -TH ITER= -78.603765029694 edel = -0.480893D-02 : SOLVER = SUBMAT + RMM3 KI= 30.083017801808 HA= 279.277509716947 XC= -23.864220984014 LO= -584.398353564879 NL= 17.394051754012 EW= 202.904230246433 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4376, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7021 183 1 14 ---- TOTAL ENERGY FOR 7021 -TH ITER= -78.604277553678 edel = -0.512524D-03 : SOLVER = SUBMAT + RMM3 KI= 30.057080005205 HA= 278.749691534809 XC= -23.853949947564 LO= -583.839543707496 NL= 17.378214314935 EW= 202.904230246433 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2486, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7022 183 1 15 ---- TOTAL ENERGY FOR 7022 -TH ITER= -78.604749711214 edel = -0.472158D-03 : SOLVER = SUBMAT + RMM3 KI= 30.058342960329 HA= 278.934366620217 XC= -23.854945245950 LO= -584.021183878186 NL= 17.374439585943 EW= 202.904230246433 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2473, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7023 183 1 16 ---- TOTAL ENERGY FOR 7023 -TH ITER= -78.604932657224 edel = -0.182946D-03 : SOLVER = SUBMAT + RMM3 KI= 30.050879893742 HA= 278.808958611439 XC= -23.852241565748 LO= -583.887988574386 NL= 17.371228731296 EW= 202.904230246433 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7024 183 1 17 ---- TOTAL ENERGY FOR 7024 -TH ITER= -78.604976252678 edel = -0.435955D-04 : SOLVER = SUBMAT + RMM3 KI= 30.053330234300 HA= 278.871825635651 XC= -23.853611730453 LO= -583.955970771759 NL= 17.375220133151 EW= 202.904230246433 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7025 183 1 18 ---- TOTAL ENERGY FOR 7025 -TH ITER= -78.605061737031 edel = -0.854844D-04 : SOLVER = SUBMAT + RMM3 KI= 30.047636636325 HA= 278.739016101262 XC= -23.851371802227 LO= -583.816678908183 NL= 17.372105989360 EW= 202.904230246433 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7026 183 1 19 ---- TOTAL ENERGY FOR 7026 -TH ITER= -78.605094124385 edel = -0.323874D-04 : SOLVER = SUBMAT + RMM3 KI= 30.045452178560 HA= 278.694984709610 XC= -23.850421639587 LO= -583.771282307812 NL= 17.371942688411 EW= 202.904230246433 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7027 183 1 20 ---- TOTAL ENERGY FOR 7027 -TH ITER= -78.605102792391 edel = -0.866801D-05 : SOLVER = SUBMAT + RMM3 KI= 30.043270584241 HA= 278.614208632149 XC= -23.849465907267 LO= -583.688108782166 NL= 17.370762434219 EW= 202.904230246433 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7028 183 1 21 ---- TOTAL ENERGY FOR 7028 -TH ITER= -78.605104932599 edel = -0.214021D-05 : SOLVER = SUBMAT + RMM3 KI= 30.043764331900 HA= 278.610482674382 XC= -23.849702098940 LO= -583.685054973089 NL= 17.371174886715 EW= 202.904230246433 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7029 183 1 22 ---- TOTAL ENERGY FOR 7029 -TH ITER= -78.605105809924 edel = -0.877325D-06 : SOLVER = SUBMAT + RMM3 KI= 30.044015296352 HA= 278.610892241983 XC= -23.849781027992 LO= -583.685869330711 NL= 17.371406764011 EW= 202.904230246433 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7030 183 1 23 ---- TOTAL ENERGY FOR 7030 -TH ITER= -78.605106368850 edel = -0.558926D-06 : SOLVER = SUBMAT + RMM3 KI= 30.044120964390 HA= 278.614385835248 XC= -23.849825854548 LO= -583.689530874612 NL= 17.371513314240 EW= 202.904230246433 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7031 183 1 24 ---- TOTAL ENERGY FOR 7031 -TH ITER= -78.605106935188 edel = -0.566339D-06 : SOLVER = SUBMAT + RMM3 KI= 30.044308969825 HA= 278.628693073244 XC= -23.849902094159 LO= -583.704057383703 NL= 17.371620253172 EW= 202.904230246433 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7032 183 1 25 ---- TOTAL ENERGY FOR 7032 -TH ITER= -78.605107071756 edel = -0.136568D-06 : SOLVER = SUBMAT + RMM3 KI= 30.044145728471 HA= 278.628331096674 XC= -23.849838530565 LO= -583.703477401813 NL= 17.371501789045 EW= 202.904230246433 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7033 183 1 26 ---- TOTAL ENERGY FOR 7033 -TH ITER= -78.605107127620 edel = -0.558640D-07 : SOLVER = SUBMAT + RMM3 KI= 30.044115714136 HA= 278.628691707009 XC= -23.849828062725 LO= -583.703798593655 NL= 17.371481861182 EW= 202.904230246433 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7034 183 1 27 ---- TOTAL ENERGY FOR 7034 -TH ITER= -78.605107165099 edel = -0.374797D-07 : SOLVER = SUBMAT + RMM3 KI= 30.044116818116 HA= 278.628747929382 XC= -23.849827773404 LO= -583.703870592832 NL= 17.371496207205 EW= 202.904230246433 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7035 183 1 28 ---- TOTAL ENERGY FOR 7035 -TH ITER= -78.605107193527 edel = -0.284279D-07 : SOLVER = SUBMAT + RMM3 KI= 30.044095822161 HA= 278.627917007672 XC= -23.849820350088 LO= -583.703028208140 NL= 17.371498288435 EW= 202.904230246433 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7036 183 1 29 ---- TOTAL ENERGY FOR 7036 -TH ITER= -78.605107203127 edel = -0.959916D-08 : SOLVER = SUBMAT + RMM3 KI= 30.044079595357 HA= 278.627108595838 XC= -23.849813492633 LO= -583.702204922110 NL= 17.371492773990 EW= 202.904230246433 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7037 183 1 30 ---- TOTAL ENERGY FOR 7037 -TH ITER= -78.605107207916 edel = -0.478970D-08 : SOLVER = SUBMAT + RMM3 KI= 30.044083060546 HA= 278.627165300655 XC= -23.849815050494 LO= -583.702270717632 NL= 17.371499952576 EW= 202.904230246433 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7038 183 1 31 ---- TOTAL ENERGY FOR 7038 -TH ITER= -78.605107210180 edel = -0.226403D-08 : SOLVER = SUBMAT + RMM3 KI= 30.044078735277 HA= 278.626944993958 XC= -23.849813208872 LO= -583.702044320561 NL= 17.371496343585 EW= 202.904230246433 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7039 183 1 32 ---- TOTAL ENERGY FOR 7039 -TH ITER= -78.605107211407 edel = -0.122645D-08 : SOLVER = SUBMAT + RMM3 KI= 30.044080514246 HA= 278.627018713460 XC= -23.849813535004 LO= -583.702118700091 NL= 17.371495549550 EW= 202.904230246433 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1226D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 7039 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.299387 5.398749 12.035703 0.000073 0.000000 0.001035 0.001037 !forc 2 11 9.874509 1.799583 33.517617 -0.000073 0.000000 -0.001035 0.001037 !forc 3 2 8.419905 5.398749 10.625636 -0.000157 0.000000 0.000866 0.000880 !forc 4 12 5.753990 1.799583 34.927684 0.000157 0.000000 -0.000866 0.000880 !forc 5 4 10.480916 1.799583 9.125523 0.000028 0.000000 0.000699 0.000700 !forc 6 14 3.692980 5.398749 36.427798 -0.000028 0.000000 -0.000699 0.000700 !forc 7 5 0.063385 1.799583 6.851494 0.000015 0.000000 0.000670 0.000670 !forc 8 15 -0.140465 5.398749 38.724886 -0.000015 0.000000 -0.000670 0.000670 !forc 9 3 3.813298 1.799583 9.299529 0.000004 0.000000 0.000658 0.000658 !forc 10 13 10.360597 5.398749 36.253791 -0.000004 0.000000 -0.000658 0.000658 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 40421 newldg = 13417 Ewald sum = 0.202704057773D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 7039) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 19.42 8 1 2 11 betar_dot_Psi 0.03700 17.96 12 2 3 13 m_ES_WF_in_Rspace(1) 0.03500 16.99 42 3 4 8 m_XC_cal_potential 0.03500 16.99 3 4 5 26 m_Force_term_drv_of_flmt 0.01600 7.77 1 5 6 16 evolve_WFs_in_subspace 0.01300 6.31 2 6 7 12 energy_eigen_values 0.01000 4.85 4 7 8 22 m_CD_softpart 0.00700 3.40 1 8 9 10 modified_gram_schmidt 0.00500 2.43 4 9 10 25 m_CD_mix_pulay 0.00100 0.49 1 10 Total cputime of ( 7039 )-th iteration 0.20600 / 1526.945 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7040 183 2 1 ---- TOTAL ENERGY FOR 7040 -TH ITER= -78.605132285394 edel = -0.250740D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.040822875942 HA= 278.430021950619 XC= -23.848473585249 LO= -583.301971187322 NL= 17.370409887714 EW= 202.704057772903 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 7040) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06600 24.00 6 1 2 17 decide_correction_vector 0.05400 19.64 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 15.27 54 3 4 15 m_ES_Vnonlocal_W 0.04200 15.27 8 4 5 20 prepare_Hloc_phi 0.04000 14.55 6 5 6 11 betar_dot_Psi 0.03000 10.91 10 6 7 8 m_XC_cal_potential 0.02500 9.09 2 7 8 16 evolve_WFs_in_subspace 0.01300 4.73 2 8 9 22 m_CD_softpart 0.01100 4.00 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.55 6 10 Total cputime of ( 7040 )-th iteration 0.27500 / 1527.220 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7041 183 2 2 ---- TOTAL ENERGY FOR 7041 -TH ITER= -78.605132373912 edel = -0.885184D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.040704078555 HA= 278.420570430623 XC= -23.848434363266 LO= -583.292557117202 NL= 17.370526824476 EW= 202.704057772903 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 7041) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.31 6 1 2 17 decide_correction_vector 0.05500 21.15 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 16.54 54 3 4 15 m_ES_Vnonlocal_W 0.04200 16.15 8 4 5 20 prepare_Hloc_phi 0.03900 15.00 6 5 6 11 betar_dot_Psi 0.03100 11.92 10 6 7 8 m_XC_cal_potential 0.02200 8.46 2 7 8 16 evolve_WFs_in_subspace 0.01200 4.62 2 8 9 22 m_CD_softpart 0.00800 3.08 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.31 6 10 Total cputime of ( 7041 )-th iteration 0.26000 / 1527.480 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7042 183 2 3 ---- TOTAL ENERGY FOR 7042 -TH ITER= -78.605132460242 edel = -0.863304D-07 : SOLVER = SUBMAT + RMM3 KI= 30.040746261752 HA= 278.422396652311 XC= -23.848453769790 LO= -583.294445769053 NL= 17.370566391635 EW= 202.704057772903 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 8 Subroutines ( 7042) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.95 8 1 2 11 betar_dot_Psi 0.03100 19.62 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 18.35 36 3 4 8 m_XC_cal_potential 0.02400 15.19 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.23 2 5 6 22 m_CD_softpart 0.00700 4.43 1 6 7 12 energy_eigen_values 0.00400 2.53 2 7 8 10 modified_gram_schmidt 0.00300 1.90 2 8 Total cputime of ( 7042 )-th iteration 0.15800 / 1527.638 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7043 183 2 4 ---- TOTAL ENERGY FOR 7043 -TH ITER= -78.605132526582 edel = -0.663395D-07 : SOLVER = SUBMAT + RMM3 KI= 30.040795543286 HA= 278.424957899444 XC= -23.848471291540 LO= -583.297065014558 NL= 17.370592563884 EW= 202.704057772903 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7044 183 2 5 ---- TOTAL ENERGY FOR 7044 -TH ITER= -78.605132572743 edel = -0.461615D-07 : SOLVER = SUBMAT + RMM3 KI= 30.040870795125 HA= 278.429859171140 XC= -23.848499189364 LO= -583.302068352813 NL= 17.370647230267 EW= 202.704057772903 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7045 183 2 6 ---- TOTAL ENERGY FOR 7045 -TH ITER= -78.605132574898 edel = -0.215448D-08 : SOLVER = SUBMAT + RMM3 KI= 30.040870063481 HA= 278.429842649773 XC= -23.848497854466 LO= -583.302053689444 NL= 17.370648482856 EW= 202.704057772903 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 7045) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04200 24.28 8 1 2 11 betar_dot_Psi 0.03800 21.97 10 2 3 13 m_ES_WF_in_Rspace(1) 0.03100 17.92 36 3 4 8 m_XC_cal_potential 0.02300 13.29 2 4 5 16 evolve_WFs_in_subspace 0.01700 9.83 2 5 6 22 m_CD_softpart 0.00700 4.05 1 6 7 12 energy_eigen_values 0.00600 3.47 2 7 8 10 modified_gram_schmidt 0.00200 1.16 2 8 9 23 m_CD_hardpart 0.00100 0.58 1 9 10 25 m_CD_mix_pulay 0.00100 0.58 1 10 Total cputime of ( 7045 )-th iteration 0.17300 / 1528.129 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7046 183 2 7 ---- TOTAL ENERGY FOR 7046 -TH ITER= -78.605132575180 edel = -0.282384D-09 : SOLVER = SUBMAT + RMM3 KI= 30.040873061709 HA= 278.429889120627 XC= -23.848498476483 LO= -583.302108108193 NL= 17.370654054258 EW= 202.704057772903 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.2824D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.967288609507D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 7046 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.299642 5.398749 12.039325 -0.000004 0.000000 0.000967 0.000967 !forc 2 11 9.874254 1.799583 33.513996 0.000004 0.000000 -0.000967 0.000967 !forc 3 2 8.419357 5.398749 10.628666 -0.000052 0.000000 0.000789 0.000790 !forc 4 12 5.754538 1.799583 34.924654 0.000052 0.000000 -0.000789 0.000790 !forc 5 3 3.813314 1.799583 9.301833 0.000042 0.000000 0.000715 0.000716 !forc 6 13 10.360582 5.398749 36.251488 -0.000042 0.000000 -0.000715 0.000716 !forc 7 4 10.481013 1.799583 9.127970 -0.000043 0.000000 0.000704 0.000706 !forc 8 14 3.692883 5.398749 36.425350 0.000043 0.000000 -0.000704 0.000706 !forc 9 5 0.063439 1.799583 6.853840 0.000003 0.000000 0.000561 0.000561 !forc 10 15 -0.140519 5.398749 38.722540 -0.000003 0.000000 -0.000561 0.000561 STRESS TENSOR KI 0.0042544972 -0.0000000000 0.0000092566 -0.0000000000 0.0042709364 -0.0000000000 0.0000092566 -0.0000000000 0.0043252845 STRESS TENSOR G1 -0.0004223491 0.0000000000 -0.0000045185 0.0000000000 -0.0004206705 -0.0000000000 -0.0000045185 -0.0000000000 -0.0004324187 STRESS TENSOR G2 0.0002993046 -0.0000000000 0.0000029959 -0.0000000000 0.0002992198 0.0000000000 0.0000029959 0.0000000000 0.0003053740 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014396843 0.0000000000 0.0000000000 0.0000000000 -0.0014396843 -0.0000000000 0.0000000000 -0.0000000000 -0.0014396843 STRESS TENSOR XC -0.0015627288 0.0000000000 -0.0000015226 0.0000000000 -0.0015611350 -0.0000000000 -0.0000015226 -0.0000000000 -0.0015667291 STRESS TENSOR LO -0.1203084521 0.0000000000 0.0010865859 0.0000000000 -0.1222513047 -0.0000000000 0.0010865859 -0.0000000000 0.1158839930 STRESS TENSOR HA 0.0580322694 -0.0000000000 -0.0003606500 -0.0000000000 0.0588435336 0.0000000000 -0.0003606500 0.0000000000 -0.0573230061 STRESS TENSOR NL 0.0052103604 -0.0000000000 -0.0000527770 -0.0000000000 0.0052143348 -0.0000000000 -0.0000527770 -0.0000000000 0.0051801366 STRESS TENSOR EW 0.0543728486 -0.0000000000 -0.0006808681 -0.0000000000 0.0554847898 0.0000000000 -0.0006808681 0.0000000000 -0.0665018293 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000012052 -0.0000000000 0.0000000247 -0.0000000000 0.0000011548 0.0000000000 0.0000000247 0.0000000000 -0.0000021503 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000012052 -0.0000000000 0.0000000247 -0.0000000000 0.0000011548 0.0000000000 0.0000000247 0.0000000000 -0.0000021503 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.29964153 5.39874935 12.03932456 0.3031382 0.7500000 0.2643105 !ion 2 8.41935726 5.39874935 10.62866650 0.5920546 0.7500000 0.2335051 !ion 3 3.81331376 1.79958312 9.30183259 0.2686873 0.2500000 0.2042292 !ion 4 10.48101309 1.79958312 9.12797013 0.7365446 0.2500000 0.2006512 !ion 5 0.06343900 1.79958312 6.85383968 0.0052649 0.2500000 0.1503841 !ion 6 6.99462811 1.79958312 6.17983439 0.4915522 0.2500000 0.1358416 !ion 7 0.00076117 5.39874935 4.20441056 0.0005524 0.7500000 0.0922500 !ion 8 7.13855166 5.39874935 3.60358233 0.5013457 0.7500000 0.0793205 !ion 9 3.37405532 5.39874935 1.29292059 0.2369137 0.7500000 0.0284881 !ion 10 10.88804264 5.39874935 1.28021976 0.7641749 0.7500000 0.0284762 !ion 11 9.87425406 1.79958312 33.51399553 0.6968618 0.2500000 0.7356895 !ion 12 5.75453833 1.79958312 34.92465360 0.4079454 0.2500000 0.7664949 !ion 13 10.36058182 5.39874935 36.25148751 0.7313127 0.7500000 0.7957708 !ion 14 3.69288250 5.39874935 36.42534997 0.2634554 0.7500000 0.7993488 !ion 15 -0.14051935 5.39874935 38.72254037 -0.0052649 0.7500000 0.8496159 !ion 16 7.17926748 5.39874935 39.37348571 0.5084478 0.7500000 0.8641584 !ion 17 -0.07784152 1.79958312 41.37196948 -0.0005524 0.2500000 0.9077500 !ion 18 7.03534393 1.79958312 41.94973777 0.4986543 0.2500000 0.9206795 !ion 19 10.79984027 1.79958312 44.26039951 0.7630863 0.2500000 0.9715119 !ion 20 3.28585295 1.79958312 44.27310034 0.2358251 0.2500000 0.9715238 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.06098532 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.007607 0.018532 0.025543 0.072736 0.084074 0.100531 ik = 2 0.031497 0.044448 0.051071 0.100493 0.101829 0.131720 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.04300 8 2 3 11 betar_dot_Psi 0.03100 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02600 36 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01200 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00400 2 8 9 10 modified_gram_schmidt 0.00200 2 9 10 28 m_Force_term_Elocal_and_Epc 0.00100 1 10 11 30 m_CD_wd_chgq 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303138 0.750000 0.264310 4.2996 5.3987 12.0393 1 1 1 !** 2 0.592055 0.750000 0.233505 8.4194 5.3987 10.6287 1 1 1 !** 3 0.268687 0.250000 0.204229 3.8133 1.7996 9.3018 1 1 1 !** 4 0.736545 0.250000 0.200651 10.4810 1.7996 9.1280 1 1 1 !** 5 0.005265 0.250000 0.150384 0.0634 1.7996 6.8538 1 1 1 !** 6 0.491552 0.250000 0.135842 6.9946 1.7996 6.1798 1 1 1 !** 7 0.000552 0.750000 0.092250 0.0008 5.3987 4.2044 1 1 1 !** 8 0.501346 0.750000 0.079321 7.1386 5.3987 3.6036 1 1 1 !** 9 0.236914 0.750000 0.028488 3.3741 5.3987 1.2929 1 1 1 !** 10 0.764175 0.750000 0.028476 10.8880 5.3987 1.2802 1 1 1 !** 11 0.696862 0.250000 0.735690 9.8743 1.7996 33.5140 1 1 1 !** 12 0.407945 0.250000 0.766495 5.7545 1.7996 34.9247 1 1 1 !** 13 0.731313 0.750000 0.795771 10.3606 5.3987 36.2515 1 1 1 !** 14 0.263455 0.750000 0.799349 3.6929 5.3987 36.4253 1 1 1 !** 15 -0.005265 0.750000 0.849616 -0.1405 5.3987 38.7225 1 1 1 !** 16 0.508448 0.750000 0.864158 7.1793 5.3987 39.3735 1 1 1 !** 17 -0.000552 0.250000 0.907750 -0.0778 1.7996 41.3720 1 1 1 !** 18 0.498654 0.250000 0.920679 7.0353 1.7996 41.9497 1 1 1 !** 19 0.763086 0.250000 0.971512 10.7998 1.7996 44.2604 1 1 1 !** 20 0.235825 0.250000 0.971524 3.2859 1.7996 44.2731 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2509759387 -0.0000000000 -0.0230599429 b_vector -0.0000000000 7.1983324649 -0.0000000000 c_vector -0.0770803492 0.0000000000 45.5763800424 -- stress tensor obtained from iteration_unit_cell 183 -- -0.0000012052 -0.0000000000 0.0000000247 -0.0000000000 0.0000011548 0.0000000000 0.0000000247 0.0000000000 -0.0000021503 -- current cps and pos -- 4.2996415325 5.3987493487 12.0393245645 0.3031381637 0.7500000000 0.2643104806 8.4193572607 5.3987493487 10.6286664969 0.5920546042 0.7500000000 0.2335051453 3.8133137645 1.7995831162 9.3018325885 0.2686872703 0.2500000000 0.2042292190 10.4810130855 1.7995831162 9.1279701294 0.7365445984 0.2500000000 0.2006511881 0.0634389978 1.7995831162 6.8538396760 0.0052649485 0.2500000000 0.1503840603 6.9946281098 1.7995831162 6.1798343873 0.4915522179 0.2500000000 0.1358416256 0.0007611688 5.3987493487 4.2044105611 0.0005523716 0.7500000000 0.0922500491 7.1385516555 5.3987493487 3.6035823336 0.5013457143 0.7500000000 0.0793205457 3.3740553197 5.3987493487 1.2929205923 0.2369136827 0.7500000000 0.0284880854 10.8880426436 5.3987493487 1.2802197584 0.7641748639 0.7500000000 0.0284761885 9.8742540569 1.7995831162 33.5139955349 0.6968618363 0.2500000000 0.7356895194 5.7545383288 1.7995831162 34.9246536026 0.4079453958 0.2500000000 0.7664948547 10.3605818249 5.3987493487 36.2514875110 0.7313127297 0.7500000000 0.7957707810 3.6928825039 5.3987493487 36.4253499700 0.2634554016 0.7500000000 0.7993488119 -0.1405193471 5.3987493487 38.7225403664 -0.0052649485 0.7500000000 0.8496159397 7.1792674796 5.3987493487 39.3734857121 0.5084477821 0.7500000000 0.8641583744 -0.0778415181 1.7995831162 41.3719694813 -0.0005523716 0.2500000000 0.9077499509 7.0353439340 1.7995831162 41.9497377659 0.4986542857 0.2500000000 0.9206794543 10.7998402697 1.7995831162 44.2603995072 0.7630863173 0.2500000000 0.9715119146 3.2858529459 1.7995831162 44.2731003410 0.2358251361 0.2500000000 0.9715238115 -- max. stress : 0.0000021503 -- -- force acting on the unit cell -- a_vector -0.0000171759 -0.0000000000 0.0000004011 b_vector -0.0000000000 0.0000083128 0.0000000000 c_vector 0.0000012170 0.0000000000 -0.0000980026 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0018880626 0.0000000000 0.0001170192 b_vector -0.0000000000 -0.0009796736 0.0000000000 c_vector 0.0003497990 0.0000000000 -0.0087944068 max: 0.0087944068 -- new lattice -- a_vector 14.2528640013 -0.0000000000 -0.0229429237 b_vector -0.0000000000 7.1973527914 -0.0000000000 c_vector -0.0767305503 0.0000000000 45.5675856356 -- new cps and pos -- 4.3003063319 5.3980145935 12.0370355836 0.3031381637 0.7500000000 0.2643104806 8.4205567767 5.3980145935 10.6266822394 0.5920546042 0.7500000000 0.2335051453 3.8138925021 1.7993381978 9.3000679552 0.2686872703 0.2500000000 0.2042292190 10.4824739154 1.7993381978 9.1262917111 0.7365445984 0.2500000000 0.2006511881 0.0635015426 1.7993381978 6.8525177535 0.0052649485 0.2500000000 0.1503840603 6.9956037084 1.7993381978 6.1786972618 0.4915522179 0.2500000000 0.1358416256 0.0007944807 5.3980145935 4.2035993413 0.0005523716 0.7500000000 0.0922500491 7.1395259738 5.3980145935 3.6029434235 0.5013457143 0.7500000000 0.0793205457 3.3745125927 5.3980145935 1.2926977799 0.2369136827 0.7500000000 0.0284880854 10.8894954145 5.3980145935 1.2800587504 0.7641748639 0.7500000000 0.0284761885 9.8758271191 1.7993381978 33.5076071282 0.6968618363 0.2500000000 0.7356895194 5.7555766743 1.7993381978 34.9179604724 0.4079453958 0.2500000000 0.7664948547 10.3622409490 5.3980145935 36.2445747566 0.7313127297 0.7500000000 0.7957707810 3.6936595356 5.3980145935 36.4183510007 0.2634554016 0.7500000000 0.7993488119 -0.1402320929 5.3980145935 38.7150678821 -0.0052649485 0.7500000000 0.8496159397 7.1805297426 5.3980145935 39.3659454500 0.5084477821 0.7500000000 0.8641583744 -0.0775250310 1.7993381978 41.3639862943 -0.0005523716 0.2500000000 0.9077499509 7.0366074772 1.7993381978 41.9416992883 0.4986542857 0.2500000000 0.9206794543 10.8016208583 1.7993381978 44.2519449319 0.7630863173 0.2500000000 0.9715119146 3.2866380365 1.7993381978 44.2645839615 0.2358251361 0.2500000000 0.9715238115 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4408 0.0000 0.0002 14.2529 -0.0000 -0.0767 0.0000 0.8730 0.0000 -0.0000 7.1974 0.0000 0.0007 -0.0000 0.1379 -0.0229 -0.0000 45.5676 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.25288 a2= 7.19735 a3= 45.56765 a.u. a = 90.00000 b = 90.18871 g = 90.00000 deg. axis angle 19.24290 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4408 0.0000 0.0002 14.2529 -0.0000 -0.0767 0.0000 0.8730 0.0000 -0.0000 7.1974 0.0000 0.0007 -0.0000 0.1379 -0.0229 -0.0000 45.5676 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.300306332 5.398014594 12.037035584 0.000000000 2 8.420556777 5.398014594 10.626682239 0.000000000 3 3.813892502 1.799338198 9.300067955 0.000000000 4 10.482473915 1.799338198 9.126291711 0.000000000 5 0.063501543 1.799338198 6.852517753 0.000000000 6 6.995603708 1.799338198 6.178697262 0.000000000 7 0.000794481 5.398014594 4.203599341 0.000000000 8 7.139525974 5.398014594 3.602943423 0.000000000 9 3.374512593 5.398014594 1.292697780 0.000000000 10 10.889495415 5.398014594 1.280058750 0.000000000 11 9.875827119 1.799338198 33.507607128 0.000000000 12 5.755576674 1.799338198 34.917960472 0.000000000 13 10.362240949 5.398014594 36.244574757 0.000000000 14 3.693659536 5.398014594 36.418351001 0.000000000 15 -0.140232093 5.398014594 38.715067882 0.000000000 16 7.180529743 5.398014594 39.365945450 0.000000000 17 -0.077525031 1.799338198 41.363986294 0.000000000 18 7.036607477 1.799338198 41.941699288 0.000000000 19 10.801620858 1.799338198 44.251944932 0.000000000 20 3.286638037 1.799338198 44.264583961 0.000000000 === Symmetrized internal coordinates === 1 0.303138164 0.750000000 0.264310481 2 0.592054604 0.750000000 0.233505145 3 0.268687270 0.250000000 0.204229219 4 0.736544598 0.250000000 0.200651188 5 0.005264948 0.250000000 0.150384060 6 0.491552218 0.250000000 0.135841626 7 0.000552372 0.750000000 0.092250049 8 0.501345714 0.750000000 0.079320546 9 0.236913683 0.750000000 0.028488085 10 0.764174864 0.750000000 0.028476188 11 0.696861836 0.250000000 0.735689519 12 0.407945396 0.250000000 0.766494855 13 0.731312730 0.750000000 0.795770781 14 0.263455402 0.750000000 0.799348812 15 -0.005264948 0.750000000 0.849615940 16 0.508447782 0.750000000 0.864158374 17 -0.000552372 0.250000000 0.907749951 18 0.498654286 0.250000000 0.920679454 19 0.763086317 0.250000000 0.971511915 20 0.235825136 0.250000000 0.971523812 === Lattice parameters === a ,b ,c = 14.25288247 7.19735279 45.56765024 Bohr alpha,beta,gamma = 90.00000000 90.18870868 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 3.5987 0.0000 1.0000 0.0000 0.5000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 3.5987 -0.0000 -1.0000 -0.0000 0.5000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 59 KNXP,KNYP,KNZP = 19 10 59 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 59 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5067 40407 40407 !pwBS kgp_reduced = 40407 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40407 !kgp = 40407 !kgp_reduced = 40407 !|| ista_kngp, iend_kngp = 1, 2021, mp_kngp = 2021, kngp = 40407 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 787 n_rGpv = 19 10 59 mmdim = 38 20 118 !pwBS: g_list size = 38 20 118 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 178497856 131153600 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 174190144 174190336 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1101 -0.3274 0.0688 -0.2500 -0.3750 0.5000 0.5000 2 -0.1101 -0.1091 0.0688 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5074 5074 6235 !# JJT(=sum(iba)) = 10099 MEAN GRV = 3.99984054 !# pwbs kg_gamma = 0 ! iba( 1) = 5025, nbase( 5025, 1) = 6235 ! iba( 2) = 5074, nbase( 5074, 2) = 5727 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2021, mp_kgpm = 2021, kgpm = 40407 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5025 <> !|| ik = 2 iba( 2) = 5074 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002042584372 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2042584372D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40407 newldg = 13413 Ewald sum = 0.202645743937D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 14 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.87200 1 1 2 8 m_XC_cal_potential 0.08900 4 2 3 15 m_ES_Vnonlocal_W 0.04300 8 3 4 11 betar_dot_Psi 0.03700 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03200 42 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 4 m_PP_local_part 0.01300 1 8 9 16 evolve_WFs_in_subspace 0.01200 2 9 10 12 energy_eigen_values 0.01000 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00400 4 12 13 28 m_Force_term_Elocal_and_Epc 0.00100 1 13 14 30 m_CD_wd_chgq 0.00100 1 14 <> ---- iteration(total, unitcell, ionic, elelctronic) = 7047 184 1 1 ---- TOTAL ENERGY FOR 7047 -TH ITER= -49.362711471011 edel = 0.292424D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.252663856987 HA= 216.961587458664 XC= -21.963363994910 LO= -516.273612051023 NL= 18.014269322639 EW= 202.645743936631 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 616, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 7047) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05900 22.78 6 1 2 17 decide_correction_vector 0.05600 21.62 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 16.60 54 3 4 15 m_ES_Vnonlocal_W 0.04000 15.44 8 4 5 20 prepare_Hloc_phi 0.03800 14.67 6 5 6 11 betar_dot_Psi 0.03000 11.58 10 6 7 8 m_XC_cal_potential 0.02400 9.27 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.02 2 8 9 22 m_CD_softpart 0.00800 3.09 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.70 6 10 Total cputime of ( 7047 )-th iteration 0.25900 / 1529.620 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7048 184 1 2 ---- TOTAL ENERGY FOR 7048 -TH ITER= -75.978502165852 edel = -0.266158D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.577539990979 HA= 299.055028909302 XC= -24.241439461276 LO= -606.742330511928 NL= 20.727490089712 EW= 202.645743936631 PC= 0.000000000000 EN= -0.000535119272 PHYSICALLY CORRECT ENERGY = -75.978234606216 ### Warning(4202): Number of <> = 3, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7049 184 1 3 ---- TOTAL ENERGY FOR 7049 -TH ITER= -77.732084560653 edel = -0.175358D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.647129748292 HA= 294.468250241884 XC= -24.358906193829 LO= -601.756628467478 NL= 19.622326173847 EW= 202.645743936631 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7050 184 1 4 ---- TOTAL ENERGY FOR 7050 -TH ITER= -78.218944379710 edel = -0.486860D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.210899068774 HA= 290.886077343262 XC= -24.265804144339 LO= -597.602991993809 NL= 18.907131409771 EW= 202.645743936631 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7051 184 1 5 ---- TOTAL ENERGY FOR 7051 -TH ITER= -78.442367722450 edel = -0.223423D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.318790018167 HA= 288.072864264932 XC= -23.953189038747 LO= -593.166886641557 NL= 17.640309738123 EW= 202.645743936631 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7052 184 1 6 ---- TOTAL ENERGY FOR 7052 -TH ITER= -78.463481333375 edel = -0.211136D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.319869264356 HA= 287.806907594970 XC= -23.953374720349 LO= -592.882967544316 NL= 17.600340135333 EW= 202.645743936631 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7053 184 1 7 ---- TOTAL ENERGY FOR 7053 -TH ITER= -78.517271962236 edel = -0.537906D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.312486801228 HA= 285.915018802905 XC= -23.952846686795 LO= -590.929411345674 NL= 17.491736529469 EW= 202.645743936631 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7054 184 1 8 ---- TOTAL ENERGY FOR 7054 -TH ITER= -78.538692752170 edel = -0.214208D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.224555945801 HA= 284.987915834521 XC= -23.920899048571 LO= -589.892637328848 NL= 17.416627908295 EW= 202.645743936631 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 263, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7055 184 1 9 ---- TOTAL ENERGY FOR 7055 -TH ITER= -78.590305281620 edel = -0.516125D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.133180027749 HA= 281.107909100819 XC= -23.886054420652 LO= -586.001032661467 NL= 17.409948735299 EW= 202.645743936631 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 779, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7056 184 1 10 ---- TOTAL ENERGY FOR 7056 -TH ITER= -78.595549866499 edel = -0.524458D-02 : SOLVER = SUBMAT + PKOSUGI KI= 30.113420488583 HA= 280.377202712971 XC= -23.878855492531 LO= -585.252593622310 NL= 17.399532110156 EW= 202.645743936631 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2291, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7057 184 1 11 ---- TOTAL ENERGY FOR 7057 -TH ITER= -78.598954309902 edel = -0.340444D-02 : SOLVER = SUBMAT + RMM3 KI= 30.119526488468 HA= 280.246654665359 XC= -23.879893134334 LO= -585.138779019350 NL= 17.407792753324 EW= 202.645743936631 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3219, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 7057) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.95 8 1 2 11 betar_dot_Psi 0.03000 18.99 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 17.72 36 3 4 8 m_XC_cal_potential 0.02300 14.56 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.23 2 5 6 22 m_CD_softpart 0.00700 4.43 1 6 7 12 energy_eigen_values 0.00600 3.80 2 7 8 10 modified_gram_schmidt 0.00200 1.27 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 7057 )-th iteration 0.15800 / 1532.119 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7058 184 1 12 ---- TOTAL ENERGY FOR 7058 -TH ITER= -78.602133314078 edel = -0.317900D-02 : SOLVER = SUBMAT + RMM3 KI= 30.090903578819 HA= 279.536261108088 XC= -23.868939650292 LO= -584.396121721276 NL= 17.390019433951 EW= 202.645743936631 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4096, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 7058) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 22.86 8 1 2 11 betar_dot_Psi 0.03000 17.14 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 16.00 36 3 4 8 m_XC_cal_potential 0.02400 13.71 2 4 5 10 modified_gram_schmidt 0.01700 9.71 2 5 6 16 evolve_WFs_in_subspace 0.01300 7.43 2 6 7 22 m_CD_softpart 0.00700 4.00 1 7 8 12 energy_eigen_values 0.00600 3.43 2 8 9 23 m_CD_hardpart 0.00100 0.57 1 9 10 25 m_CD_mix_pulay 0.00100 0.57 1 10 Total cputime of ( 7058 )-th iteration 0.17500 / 1532.294 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7059 184 1 13 ---- TOTAL ENERGY FOR 7059 -TH ITER= -78.604253085466 edel = -0.211977D-02 : SOLVER = SUBMAT + RMM3 KI= 30.074403787696 HA= 278.803802109384 XC= -23.861229715253 LO= -583.658854338684 NL= 17.391881134759 EW= 202.645743936631 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4241, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 7059) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.79 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03000 18.87 36 2 3 11 betar_dot_Psi 0.03000 18.87 10 3 4 8 m_XC_cal_potential 0.02400 15.09 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.18 2 5 6 22 m_CD_softpart 0.00700 4.40 1 6 7 12 energy_eigen_values 0.00600 3.77 2 7 8 10 modified_gram_schmidt 0.00200 1.26 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 10 25 m_CD_mix_pulay 0.00100 0.63 1 10 Total cputime of ( 7059 )-th iteration 0.15900 / 1532.453 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7060 184 1 14 ---- TOTAL ENERGY FOR 7060 -TH ITER= -78.604444386540 edel = -0.191301D-03 : SOLVER = SUBMAT + RMM3 KI= 30.070600934675 HA= 278.665004093415 XC= -23.859416774257 LO= -583.508661237490 NL= 17.382284660485 EW= 202.645743936631 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2559, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7061 184 1 15 ---- TOTAL ENERGY FOR 7061 -TH ITER= -78.604985633950 edel = -0.541247D-03 : SOLVER = SUBMAT + RMM3 KI= 30.052179133895 HA= 278.509928769872 XC= -23.852531382242 LO= -583.333320384348 NL= 17.373014292242 EW= 202.645743936631 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1915, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7062 184 1 16 ---- TOTAL ENERGY FOR 7062 -TH ITER= -78.604999976730 edel = -0.143428D-04 : SOLVER = SUBMAT + RMM3 KI= 30.041321417514 HA= 278.260800219451 XC= -23.848718290826 LO= -583.072714662651 NL= 17.368567403152 EW= 202.645743936631 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7063 184 1 17 ---- TOTAL ENERGY FOR 7063 -TH ITER= -78.605069279721 edel = -0.693030D-04 : SOLVER = SUBMAT + RMM3 KI= 30.045936270565 HA= 278.507443218842 XC= -23.850640143309 LO= -583.324530492611 NL= 17.370977930161 EW= 202.645743936631 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7064 184 1 18 ---- TOTAL ENERGY FOR 7064 -TH ITER= -78.605091568248 edel = -0.222885D-04 : SOLVER = SUBMAT + RMM3 KI= 30.044071216470 HA= 278.464589632628 XC= -23.849906899883 LO= -583.280550923785 NL= 17.370961469691 EW= 202.645743936631 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7065 184 1 19 ---- TOTAL ENERGY FOR 7065 -TH ITER= -78.605107341636 edel = -0.157734D-04 : SOLVER = SUBMAT + RMM3 KI= 30.043695720239 HA= 278.398530854407 XC= -23.849676650289 LO= -583.214791892456 NL= 17.371390689832 EW= 202.645743936631 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7066 184 1 20 ---- TOTAL ENERGY FOR 7066 -TH ITER= -78.605109400068 edel = -0.205843D-05 : SOLVER = SUBMAT + RMM3 KI= 30.043093526502 HA= 278.369262649713 XC= -23.849442614985 LO= -583.184860795492 NL= 17.371093897564 EW= 202.645743936631 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7067 184 1 21 ---- TOTAL ENERGY FOR 7067 -TH ITER= -78.605109830094 edel = -0.430027D-06 : SOLVER = SUBMAT + RMM3 KI= 30.043046900725 HA= 278.359988668492 XC= -23.849402570918 LO= -583.175770953473 NL= 17.371284188449 EW= 202.645743936631 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7068 184 1 22 ---- TOTAL ENERGY FOR 7068 -TH ITER= -78.605110059723 edel = -0.229629D-06 : SOLVER = SUBMAT + RMM3 KI= 30.043001861290 HA= 278.357489950881 XC= -23.849382093114 LO= -583.173220116537 NL= 17.371256401127 EW= 202.645743936631 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7069 184 1 23 ---- TOTAL ENERGY FOR 7069 -TH ITER= -78.605110681609 edel = -0.621886D-06 : SOLVER = SUBMAT + RMM3 KI= 30.043285119111 HA= 278.374052393745 XC= -23.849495545424 LO= -583.190052602127 NL= 17.371356016456 EW= 202.645743936631 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7070 184 1 24 ---- TOTAL ENERGY FOR 7070 -TH ITER= -78.605110784837 edel = -0.103228D-06 : SOLVER = SUBMAT + RMM3 KI= 30.043202874233 HA= 278.372462126835 XC= -23.849461541019 LO= -583.188343725825 NL= 17.371285544307 EW= 202.645743936631 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7071 184 1 25 ---- TOTAL ENERGY FOR 7071 -TH ITER= -78.605110847414 edel = -0.625766D-07 : SOLVER = SUBMAT + RMM3 KI= 30.043143892650 HA= 278.371964862137 XC= -23.849439748234 LO= -583.187791034383 NL= 17.371267243786 EW= 202.645743936631 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7072 184 1 26 ---- TOTAL ENERGY FOR 7072 -TH ITER= -78.605110882788 edel = -0.353742D-07 : SOLVER = SUBMAT + RMM3 KI= 30.043166612192 HA= 278.374390043304 XC= -23.849449030968 LO= -583.190248653062 NL= 17.371286209115 EW= 202.645743936631 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7073 184 1 27 ---- TOTAL ENERGY FOR 7073 -TH ITER= -78.605110894204 edel = -0.114159D-07 : SOLVER = SUBMAT + RMM3 KI= 30.043155750039 HA= 278.374060668866 XC= -23.849444521640 LO= -583.189914597818 NL= 17.371287869718 EW= 202.645743936631 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7074 184 1 28 ---- TOTAL ENERGY FOR 7074 -TH ITER= -78.605110902963 edel = -0.875940D-08 : SOLVER = SUBMAT + RMM3 KI= 30.043152408625 HA= 278.373714283888 XC= -23.849442924349 LO= -583.189567403887 NL= 17.371288796129 EW= 202.645743936631 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7075 184 1 29 ---- TOTAL ENERGY FOR 7075 -TH ITER= -78.605110906682 edel = -0.371908D-08 : SOLVER = SUBMAT + RMM3 KI= 30.043141118666 HA= 278.373220267595 XC= -23.849438712856 LO= -583.189063984613 NL= 17.371286467894 EW= 202.645743936631 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7076 184 1 30 ---- TOTAL ENERGY FOR 7076 -TH ITER= -78.605110908203 edel = -0.152103D-08 : SOLVER = SUBMAT + RMM3 KI= 30.043143099197 HA= 278.373262479131 XC= -23.849439084708 LO= -583.189106476300 NL= 17.371285137845 EW= 202.645743936631 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1521D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.101795344683D-02 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 7076 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.300306 5.398015 12.037036 0.000038 0.000000 0.001017 0.001018 !forc 2 11 9.875827 1.799338 33.507607 -0.000038 0.000000 -0.001017 0.001018 !forc 3 2 8.420557 5.398015 10.626682 -0.000104 0.000000 0.000827 0.000833 !forc 4 12 5.755577 1.799338 34.917960 0.000104 0.000000 -0.000827 0.000833 !forc 5 4 10.482474 1.799338 9.126292 -0.000012 0.000000 0.000713 0.000713 !forc 6 14 3.693660 5.398015 36.418351 0.000012 0.000000 -0.000713 0.000713 !forc 7 13 10.362241 5.398015 36.244575 -0.000020 0.000000 -0.000688 0.000688 !forc 8 3 3.813893 1.799338 9.300068 0.000020 0.000000 0.000688 0.000688 !forc 9 5 0.063502 1.799338 6.852518 0.000008 0.000000 0.000621 0.000622 !forc 10 15 -0.140232 5.398015 38.715068 -0.000008 0.000000 -0.000621 0.000622 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 40407 newldg = 13413 Ewald sum = 0.202447939984D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 7076) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 19.51 8 1 2 11 betar_dot_Psi 0.03600 17.56 12 2 3 8 m_XC_cal_potential 0.03500 17.07 3 3 4 13 m_ES_WF_in_Rspace(1) 0.03300 16.10 42 4 5 26 m_Force_term_drv_of_flmt 0.01600 7.80 1 5 6 16 evolve_WFs_in_subspace 0.01300 6.34 2 6 7 12 energy_eigen_values 0.01000 4.88 4 7 8 22 m_CD_softpart 0.00700 3.41 1 8 9 10 modified_gram_schmidt 0.00500 2.44 4 9 10 25 m_CD_mix_pulay 0.00100 0.49 1 10 Total cputime of ( 7076 )-th iteration 0.20500 / 1535.208 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7077 184 2 1 ---- TOTAL ENERGY FOR 7077 -TH ITER= -78.605135150388 edel = -0.242422D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.039921986229 HA= 278.178323494355 XC= -23.848112940677 LO= -582.793422231521 NL= 17.370214557239 EW= 202.447939983988 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 7077) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05900 22.69 6 1 2 17 decide_correction_vector 0.05400 20.77 6 2 3 15 m_ES_Vnonlocal_W 0.04200 16.15 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04100 15.77 54 4 5 20 prepare_Hloc_phi 0.04000 15.38 6 5 6 11 betar_dot_Psi 0.02900 11.15 10 6 7 8 m_XC_cal_potential 0.02400 9.23 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.00 2 8 9 22 m_CD_softpart 0.00800 3.08 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.69 6 10 Total cputime of ( 7077 )-th iteration 0.26000 / 1535.468 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7078 184 2 2 ---- TOTAL ENERGY FOR 7078 -TH ITER= -78.605135216435 edel = -0.660466D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.039805321881 HA= 278.168663152636 XC= -23.848074474555 LO= -582.783800905242 NL= 17.370331704857 EW= 202.447939983988 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7079 184 2 3 ---- TOTAL ENERGY FOR 7079 -TH ITER= -78.605135306339 edel = -0.899042D-07 : SOLVER = SUBMAT + RMM3 KI= 30.039848548558 HA= 278.170540812473 XC= -23.848094329569 LO= -582.785741376537 NL= 17.370371054748 EW= 202.447939983988 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 8 Subroutines ( 7079) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.95 8 1 2 11 betar_dot_Psi 0.03000 18.99 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 18.35 36 3 4 8 m_XC_cal_potential 0.02400 15.19 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.23 2 5 6 22 m_CD_softpart 0.00800 5.06 1 6 7 12 energy_eigen_values 0.00500 3.16 2 7 8 10 modified_gram_schmidt 0.00200 1.27 2 8 Total cputime of ( 7079 )-th iteration 0.15800 / 1535.886 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7080 184 2 4 ---- TOTAL ENERGY FOR 7080 -TH ITER= -78.605135380076 edel = -0.737372D-07 : SOLVER = SUBMAT + RMM3 KI= 30.039896541091 HA= 278.173087258344 XC= -23.848111241998 LO= -582.788343669491 NL= 17.370395747989 EW= 202.447939983988 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7081 184 2 5 ---- TOTAL ENERGY FOR 7081 -TH ITER= -78.605135418547 edel = -0.384710D-07 : SOLVER = SUBMAT + RMM3 KI= 30.039970662172 HA= 278.178007753079 XC= -23.848138793558 LO= -582.793363432566 NL= 17.370448408337 EW= 202.447939983988 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7082 184 2 6 ---- TOTAL ENERGY FOR 7082 -TH ITER= -78.605135427172 edel = -0.862515D-08 : SOLVER = SUBMAT + RMM3 KI= 30.039970152754 HA= 278.178009930699 XC= -23.848137567832 LO= -582.793368049822 NL= 17.370450123041 EW= 202.447939983988 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7083 184 2 7 ---- TOTAL ENERGY FOR 7083 -TH ITER= -78.605135420882 edel = 0.629007D-08 : SOLVER = SUBMAT + RMM3 KI= 30.039973581818 HA= 278.178085240485 XC= -23.848138319293 LO= -582.793451750289 NL= 17.370455842409 EW= 202.447939983988 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7084 184 2 8 ---- TOTAL ENERGY FOR 7084 -TH ITER= -78.605135420951 edel = -0.689795D-10 : SOLVER = SUBMAT + RMM3 KI= 30.039974712767 HA= 278.178172053472 XC= -23.848138493513 LO= -582.793539414086 NL= 17.370455736422 EW= 202.447939983988 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.6898D-10 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.952081757810D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 7084 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.300440 5.398015 12.040596 -0.000007 0.000000 0.000952 0.000952 !forc 2 11 9.875693 1.799338 33.504047 0.000007 0.000000 -0.000952 0.000952 !forc 3 2 8.420192 5.398015 10.629576 -0.000051 0.000000 0.000779 0.000781 !forc 4 12 5.755941 1.799338 34.915066 0.000051 0.000000 -0.000779 0.000781 !forc 5 3 3.813963 1.799338 9.302476 0.000045 0.000000 0.000714 0.000715 !forc 6 13 10.362171 5.398015 36.242167 -0.000045 0.000000 -0.000714 0.000715 !forc 7 4 10.482432 1.799338 9.128786 -0.000041 0.000000 0.000690 0.000692 !forc 8 14 3.693701 5.398015 36.415856 0.000041 0.000000 -0.000690 0.000692 !forc 9 5 0.063528 1.799338 6.854693 -0.000003 0.000000 0.000555 0.000555 !forc 10 15 -0.140259 5.398015 38.712893 0.000003 0.000000 -0.000555 0.000555 STRESS TENSOR KI 0.0042548903 -0.0000000000 0.0000092515 -0.0000000000 0.0042720928 0.0000000000 0.0000092515 0.0000000000 0.0043258771 STRESS TENSOR G1 -0.0004224328 0.0000000000 -0.0000045208 0.0000000000 -0.0004207577 -0.0000000000 -0.0000045208 -0.0000000000 -0.0004324929 STRESS TENSOR G2 0.0002993634 -0.0000000000 0.0000029974 -0.0000000000 0.0002992808 0.0000000000 0.0000029974 0.0000000000 0.0003054258 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014399430 0.0000000000 -0.0000000000 0.0000000000 -0.0014399430 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014399430 STRESS TENSOR XC -0.0015630123 0.0000000000 -0.0000015234 0.0000000000 -0.0015614199 -0.0000000000 -0.0000015234 -0.0000000000 -0.0015670101 STRESS TENSOR LO -0.1202210898 0.0000000000 0.0010847118 0.0000000000 -0.1221669054 -0.0000000000 0.0010847118 -0.0000000000 0.1157962049 STRESS TENSOR HA 0.0579890317 -0.0000000000 -0.0003596712 -0.0000000000 0.0588014654 0.0000000000 -0.0003596712 0.0000000000 -0.0572798551 STRESS TENSOR NL 0.0052112206 -0.0000000000 -0.0000527673 -0.0000000000 0.0052153342 0.0000000000 -0.0000527673 0.0000000000 0.0051810684 STRESS TENSOR EW 0.0543273423 -0.0000000000 -0.0006799734 -0.0000000000 0.0554408702 0.0000000000 -0.0006799734 0.0000000000 -0.0664586708 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000016172 -0.0000000000 0.0000000280 -0.0000000000 0.0000014374 -0.0000000000 0.0000000280 -0.0000000000 -0.0000023856 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000016172 -0.0000000000 0.0000000280 -0.0000000000 0.0000014374 -0.0000000000 0.0000000280 -0.0000000000 -0.0000023856 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.30043998 5.39801459 12.04059591 0.3031480 0.7500000 0.2643886 !ion 2 8.42019246 5.39801459 10.62957640 0.5920294 0.7500000 0.2335686 !ion 3 3.81396284 1.79933820 9.30247592 0.2686925 0.2500000 0.2042821 !ion 4 10.48243198 1.79933820 9.12878642 0.7365420 0.2500000 0.2007059 !ion 5 0.06352809 1.79933820 6.85469299 0.0052671 0.2500000 0.1504318 !ion 6 6.99566527 1.79933820 6.18059603 0.4915568 0.2500000 0.1358833 !ion 7 0.00071523 5.39801459 4.20461050 0.0005469 0.7500000 0.0922722 !ion 8 7.13956718 5.39801459 3.60373343 0.5013487 0.7500000 0.0793379 !ion 9 3.37462411 5.39801459 1.29333442 0.2369216 0.7500000 0.0285021 !ion 10 10.88943177 5.39801459 1.28055194 0.7641705 0.7500000 0.0284870 !ion 11 9.87569347 1.79933820 33.50404680 0.6968520 0.2500000 0.7356114 !ion 12 5.75594099 1.79933820 34.91506631 0.4079706 0.2500000 0.7664314 !ion 13 10.36217061 5.39801459 36.24216679 0.7313075 0.7500000 0.7957179 !ion 14 3.69370147 5.39801459 36.41585629 0.2634580 0.7500000 0.7992941 !ion 15 -0.14025864 5.39801459 38.71289264 -0.0052671 0.7500000 0.8495682 !ion 16 7.18046818 5.39801459 39.36404668 0.5084432 0.7500000 0.8641167 !ion 17 -0.07744579 1.79933820 41.36297514 -0.0005469 0.2500000 0.9077278 !ion 18 7.03656627 1.79933820 41.94090928 0.4986513 0.2500000 0.9206621 !ion 19 10.80150934 1.79933820 44.25130829 0.7630784 0.2500000 0.9714979 !ion 20 3.28670168 1.79933820 44.26409077 0.2358295 0.2500000 0.9715130 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05758174 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.007649 0.018575 0.025583 0.072786 0.084120 0.100574 ik = 2 0.031539 0.044489 0.051116 0.100566 0.101909 0.131779 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.04100 8 2 3 11 betar_dot_Psi 0.03000 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02700 36 4 5 26 m_Force_term_drv_of_flmt 0.01500 1 5 6 16 evolve_WFs_in_subspace 0.01300 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00600 2 8 9 10 modified_gram_schmidt 0.00200 2 9 10 23 m_CD_hardpart 0.00100 1 10 11 28 m_Force_term_Elocal_and_Epc 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303148 0.750000 0.264389 4.3004 5.3980 12.0406 1 1 1 !** 2 0.592029 0.750000 0.233569 8.4202 5.3980 10.6296 1 1 1 !** 3 0.268692 0.250000 0.204282 3.8140 1.7993 9.3025 1 1 1 !** 4 0.736542 0.250000 0.200706 10.4824 1.7993 9.1288 1 1 1 !** 5 0.005267 0.250000 0.150432 0.0635 1.7993 6.8547 1 1 1 !** 6 0.491557 0.250000 0.135883 6.9957 1.7993 6.1806 1 1 1 !** 7 0.000547 0.750000 0.092272 0.0007 5.3980 4.2046 1 1 1 !** 8 0.501349 0.750000 0.079338 7.1396 5.3980 3.6037 1 1 1 !** 9 0.236922 0.750000 0.028502 3.3746 5.3980 1.2933 1 1 1 !** 10 0.764170 0.750000 0.028487 10.8894 5.3980 1.2806 1 1 1 !** 11 0.696852 0.250000 0.735611 9.8757 1.7993 33.5040 1 1 1 !** 12 0.407971 0.250000 0.766431 5.7559 1.7993 34.9151 1 1 1 !** 13 0.731308 0.750000 0.795718 10.3622 5.3980 36.2422 1 1 1 !** 14 0.263458 0.750000 0.799294 3.6937 5.3980 36.4159 1 1 1 !** 15 -0.005267 0.750000 0.849568 -0.1403 5.3980 38.7129 1 1 1 !** 16 0.508443 0.750000 0.864117 7.1805 5.3980 39.3640 1 1 1 !** 17 -0.000547 0.250000 0.907728 -0.0774 1.7993 41.3630 1 1 1 !** 18 0.498651 0.250000 0.920662 7.0366 1.7993 41.9409 1 1 1 !** 19 0.763078 0.250000 0.971498 10.8015 1.7993 44.2513 1 1 1 !** 20 0.235830 0.250000 0.971513 3.2867 1.7993 44.2641 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2528640013 -0.0000000000 -0.0229429237 b_vector -0.0000000000 7.1973527914 -0.0000000000 c_vector -0.0767305503 0.0000000000 45.5675856356 -- stress tensor obtained from iteration_unit_cell 184 -- -0.0000016172 -0.0000000000 0.0000000280 -0.0000000000 0.0000014374 -0.0000000000 0.0000000280 -0.0000000000 -0.0000023856 -- current cps and pos -- 4.3004399831 5.3980145935 12.0405959130 0.3031479615 0.7500000000 0.2643886185 8.4201924611 5.3980145935 10.6295764030 0.5920293852 0.7500000000 0.2335686462 3.8139628383 1.7993381978 9.3024759200 0.2686924897 0.2500000000 0.2042820655 10.4824319810 1.7993381978 9.1287864245 0.7365419509 0.2500000000 0.2007059343 0.0635280927 1.7993381978 6.8546929911 0.0052670682 0.2500000000 0.1504317979 6.9956652722 1.7993381978 6.1805960325 0.4915567616 0.2500000000 0.1358832972 0.0007152348 5.3980145935 4.2046104968 0.0005469311 0.7500000000 0.0922722366 7.1395671822 5.3980145935 3.6037334279 0.5013486988 0.7500000000 0.0793378842 3.3746241103 5.3980145935 1.2933344179 0.2369215821 0.7500000000 0.0285020607 10.8894317710 5.3980145935 1.2805519378 0.7641704568 0.7500000000 0.0284870094 9.8756934680 1.7993381978 33.5040467988 0.6968520385 0.2500000000 0.7356113815 5.7559409899 1.7993381978 34.9150663088 0.4079706148 0.2500000000 0.7664313538 10.3621706128 5.3980145935 36.2421667918 0.7313075103 0.7500000000 0.7957179345 3.6937014700 5.3980145935 36.4158562873 0.2634580491 0.7500000000 0.7992940657 -0.1402586430 5.3980145935 38.7128926445 -0.0052670682 0.7500000000 0.8495682021 7.1804681789 5.3980145935 39.3640466793 0.5084432384 0.7500000000 0.8641167028 -0.0774457851 1.7993381978 41.3629751388 -0.0005469311 0.2500000000 0.9077277634 7.0365662689 1.7993381978 41.9409092840 0.4986513012 0.2500000000 0.9206621158 10.8015093408 1.7993381978 44.2513082939 0.7630784179 0.2500000000 0.9714979393 3.2867016801 1.7993381978 44.2640907740 0.2358295432 0.2500000000 0.9715129906 -- max. stress : 0.0000023856 -- -- force acting on the unit cell -- a_vector -0.0000230508 -0.0000000000 0.0000004534 b_vector -0.0000000000 0.0000103454 0.0000000000 c_vector 0.0000013986 0.0000000000 -0.0001087077 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0020698570 0.0000000000 0.0001285586 b_vector -0.0000000000 -0.0010749593 0.0000000000 c_vector 0.0003843165 0.0000000000 -0.0096617226 max: 0.0096617226 -- new lattice -- a_vector 14.2549338584 -0.0000000000 -0.0228143652 b_vector -0.0000000000 7.1962778321 -0.0000000000 c_vector -0.0763462338 0.0000000000 45.5579239130 -- new cps and pos -- 4.3011690649 5.3972083741 12.0380804358 0.3031479615 0.7500000000 0.2643886185 8.4215076416 5.3972083741 10.6273958380 0.5920293852 0.7500000000 0.2335686462 3.8145975023 1.7990694580 9.3005367461 0.2686924897 0.2500000000 0.2042820655 10.4840336521 1.7990694580 9.1269419482 0.7365419509 0.2500000000 0.2007059343 0.0635968082 1.7990694580 6.8532402379 0.0052670682 0.2500000000 0.1504317979 6.9967349466 1.7990694580 6.1793463596 0.4915567616 0.2500000000 0.1358832972 0.0007518286 5.3972083741 4.2037190584 0.0005469311 0.7500000000 0.0922722366 7.1406353932 5.3972083741 3.6030313399 0.5013486988 0.7500000000 0.0793378842 3.3751254579 5.3972083741 1.2930894972 0.2369215821 0.7500000000 0.0285020607 10.8910244426 5.3972083741 1.2803749449 0.7641704568 0.7500000000 0.0284870094 9.8774185597 1.7990694580 33.4970291120 0.6968520385 0.2500000000 0.7356113815 5.7570799830 1.7990694580 34.9077137098 0.4079706148 0.2500000000 0.7664313538 10.3639901223 5.3972083741 36.2345728017 0.7313075103 0.7500000000 0.7957179345 3.6945539724 5.3972083741 36.4081675996 0.2634580491 0.7500000000 0.7992940657 -0.1399430420 5.3972083741 38.7046836751 -0.0052670682 0.7500000000 0.8495682021 7.1818526780 5.3972083741 39.3557631882 0.5084432384 0.7500000000 0.8641167028 -0.0770980624 1.7990694580 41.3542048546 -0.0005469311 0.2500000000 0.9077277634 7.0379522314 1.7990694580 41.9320782079 0.4986513012 0.2500000000 0.9206621158 10.8034621667 1.7990694580 44.2420200506 0.7630784179 0.2500000000 0.9714979393 3.2875631820 1.7990694580 44.2547346029 0.2358295432 0.2500000000 0.9715129906 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4408 0.0000 0.0002 14.2549 -0.0000 -0.0763 0.0000 0.8731 0.0000 -0.0000 7.1963 0.0000 0.0007 -0.0000 0.1379 -0.0228 -0.0000 45.5579 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.25495 a2= 7.19628 a3= 45.55799 a.u. a = 90.00000 b = 90.18772 g = 90.00000 deg. axis angle 19.24855 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4408 0.0000 0.0002 14.2549 -0.0000 -0.0763 0.0000 0.8731 0.0000 -0.0000 7.1963 0.0000 0.0007 -0.0000 0.1379 -0.0228 -0.0000 45.5579 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.301169065 5.397208374 12.038080436 0.000000000 2 8.421507642 5.397208374 10.627395838 0.000000000 3 3.814597502 1.799069458 9.300536746 0.000000000 4 10.484033652 1.799069458 9.126941948 0.000000000 5 0.063596808 1.799069458 6.853240238 0.000000000 6 6.996734947 1.799069458 6.179346360 0.000000000 7 0.000751829 5.397208374 4.203719058 0.000000000 8 7.140635393 5.397208374 3.603031340 0.000000000 9 3.375125458 5.397208374 1.293089497 0.000000000 10 10.891024443 5.397208374 1.280374945 0.000000000 11 9.877418560 1.799069458 33.497029112 0.000000000 12 5.757079983 1.799069458 34.907713710 0.000000000 13 10.363990122 5.397208374 36.234572802 0.000000000 14 3.694553972 5.397208374 36.408167600 0.000000000 15 -0.139943042 5.397208374 38.704683675 0.000000000 16 7.181852678 5.397208374 39.355763188 0.000000000 17 -0.077098062 1.799069458 41.354204855 0.000000000 18 7.037952231 1.799069458 41.932078208 0.000000000 19 10.803462167 1.799069458 44.242020051 0.000000000 20 3.287563182 1.799069458 44.254734603 0.000000000 === Symmetrized internal coordinates === 1 0.303147961 0.750000000 0.264388618 2 0.592029385 0.750000000 0.233568646 3 0.268692490 0.250000000 0.204282065 4 0.736541951 0.250000000 0.200705934 5 0.005267068 0.250000000 0.150431798 6 0.491556762 0.250000000 0.135883297 7 0.000546931 0.750000000 0.092272237 8 0.501348699 0.750000000 0.079337884 9 0.236921582 0.750000000 0.028502061 10 0.764170457 0.750000000 0.028487009 11 0.696852039 0.250000000 0.735611382 12 0.407970615 0.250000000 0.766431354 13 0.731307510 0.750000000 0.795717935 14 0.263458049 0.750000000 0.799294066 15 -0.005267068 0.750000000 0.849568202 16 0.508443238 0.750000000 0.864116703 17 -0.000546931 0.250000000 0.907727763 18 0.498651301 0.250000000 0.920662116 19 0.763078418 0.250000000 0.971497939 20 0.235829543 0.250000000 0.971512991 === Lattice parameters === a ,b ,c = 14.25495212 7.19627783 45.55798788 Bohr alpha,beta,gamma = 90.00000000 90.18771569 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 3.5981 0.0000 1.0000 0.0000 0.5000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 3.5981 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 59 KNXP,KNYP,KNZP = 19 10 59 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 59 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5063 40407 40407 !pwBS kgp_reduced = 40407 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40407 !kgp = 40407 !kgp_reduced = 40407 !|| ista_kngp, iend_kngp = 1, 2021, mp_kngp = 2021, kngp = 40407 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 788 n_rGpv = 19 10 59 mmdim = 38 20 118 !pwBS: g_list size = 38 20 118 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 165430528 145769792 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 155480896 183237760 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1101 -0.3274 0.0688 -0.2500 -0.3750 0.5000 0.5000 2 -0.1101 -0.1091 0.0688 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5074 5074 6235 !# JJT(=sum(iba)) = 10101 MEAN GRV = 3.99992373 !# pwbs kg_gamma = 0 ! iba( 1) = 5027, nbase( 5027, 1) = 6235 ! iba( 2) = 5074, nbase( 5074, 2) = 5727 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2021, mp_kgpm = 2021, kgpm = 40407 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5027 <> !|| ik = 2 iba( 2) = 5074 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002043025980 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2043025980D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40407 newldg = 13405 Ewald sum = 0.202383959267D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 16 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.85500 1 1 2 8 m_XC_cal_potential 0.08700 4 2 3 15 m_ES_Vnonlocal_W 0.04100 8 3 4 11 betar_dot_Psi 0.03700 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03200 42 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01500 1 7 8 16 evolve_WFs_in_subspace 0.01300 2 8 9 4 m_PP_local_part 0.01300 1 9 10 12 energy_eigen_values 0.01100 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00400 4 12 13 23 m_CD_hardpart 0.00100 1 13 14 14 m_ES_sort_eigen_values 0.00100 1 14 15 28 m_Force_term_Elocal_and_Epc 0.00100 1 15 16 30 m_CD_wd_chgq 0.00100 1 16 <> ---- iteration(total, unitcell, ionic, elelctronic) = 7085 185 1 1 ---- TOTAL ENERGY FOR 7085 -TH ITER= -49.314433488606 edel = 0.292907D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.298803903537 HA= 216.528892149305 XC= -21.964796006390 LO= -515.576221458489 NL= 18.014928656188 EW= 202.383959267242 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 582, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 7085) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.22 6 1 2 17 decide_correction_vector 0.05700 21.84 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04600 17.62 54 3 4 15 m_ES_Vnonlocal_W 0.04200 16.09 8 4 5 20 prepare_Hloc_phi 0.04000 15.33 6 5 6 11 betar_dot_Psi 0.02900 11.11 10 6 7 8 m_XC_cal_potential 0.02400 9.20 2 7 8 16 evolve_WFs_in_subspace 0.01300 4.98 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.68 6 9 10 22 m_CD_softpart 0.00700 2.68 1 10 Total cputime of ( 7085 )-th iteration 0.26100 / 1538.015 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7086 185 1 2 ---- TOTAL ENERGY FOR 7086 -TH ITER= -76.055936168990 edel = -0.267415D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.568737440183 HA= 297.457488260060 XC= -24.238421448978 LO= -604.952133905349 NL= 20.724738180803 EW= 202.383959267242 PC= 0.000000000000 EN= -0.000303962951 PHYSICALLY CORRECT ENERGY = -76.055784187514 ### Warning(4202): Number of <> = 15, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7087 185 1 3 ---- TOTAL ENERGY FOR 7087 -TH ITER= -77.723834081207 edel = -0.166790D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.647095635386 HA= 294.363982103847 XC= -24.358067271367 LO= -601.379443465724 NL= 19.618639649410 EW= 202.383959267242 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7088 185 1 4 ---- TOTAL ENERGY FOR 7088 -TH ITER= -78.209793461985 edel = -0.485959D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.210200233418 HA= 290.854853622556 XC= -24.265368165190 LO= -597.299976760101 NL= 18.906538340089 EW= 202.383959267242 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7089 185 1 5 ---- TOTAL ENERGY FOR 7089 -TH ITER= -78.438496512719 edel = -0.228703D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.315364063380 HA= 287.906666149990 XC= -23.951495233700 LO= -592.729973725995 NL= 17.636982966364 EW= 202.383959267242 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7090 185 1 6 ---- TOTAL ENERGY FOR 7090 -TH ITER= -78.461339661829 edel = -0.228431D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.319368967175 HA= 287.611677143987 XC= -23.952916257656 LO= -592.423688653065 NL= 17.600259870488 EW= 202.383959267242 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7091 185 1 7 ---- TOTAL ENERGY FOR 7091 -TH ITER= -78.519107353361 edel = -0.577677D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.312807522391 HA= 285.568005531794 XC= -23.953236329834 LO= -590.324221516866 NL= 17.493578171911 EW= 202.383959267242 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7092 185 1 8 ---- TOTAL ENERGY FOR 7092 -TH ITER= -78.538656916279 edel = -0.195496D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.228531468182 HA= 284.733204366349 XC= -23.922343860894 LO= -589.382200736978 NL= 17.420192579819 EW= 202.383959267242 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 279, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7093 185 1 9 ---- TOTAL ENERGY FOR 7093 -TH ITER= -78.582776505282 edel = -0.441196D-01 : SOLVER = SUBMAT + RMM3 KI= 30.154964045625 HA= 281.738471228553 XC= -23.893374931756 LO= -586.372030545965 NL= 17.405234431018 EW= 202.383959267242 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 929, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 7093) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.16 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03000 18.87 36 2 3 11 betar_dot_Psi 0.02900 18.24 10 3 4 8 m_XC_cal_potential 0.02400 15.09 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.18 2 5 6 22 m_CD_softpart 0.00700 4.40 1 6 7 12 energy_eigen_values 0.00500 3.14 2 7 8 10 modified_gram_schmidt 0.00200 1.26 2 8 9 25 m_CD_mix_pulay 0.00100 0.63 1 9 Total cputime of ( 7093 )-th iteration 0.15900 / 1539.993 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7094 185 1 10 ---- TOTAL ENERGY FOR 7094 -TH ITER= -78.592707575959 edel = -0.993107D-02 : SOLVER = SUBMAT + RMM3 KI= 30.112153631600 HA= 280.453976602570 XC= -23.877550317214 LO= -585.056198546733 NL= 17.390951786576 EW= 202.383959267242 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 40, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7095 185 1 11 ---- TOTAL ENERGY FOR 7095 -TH ITER= -78.591071294297 edel = 0.163628D-02 : SOLVER = SUBMAT + RMM3 KI= 30.153562059192 HA= 281.137110694952 XC= -23.892589326125 LO= -585.800356912494 NL= 17.427242922936 EW= 202.383959267242 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2348, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7096 185 1 12 ---- TOTAL ENERGY FOR 7096 -TH ITER= -78.596642794178 edel = -0.557150D-02 : SOLVER = SUBMAT + RMM3 KI= 30.134549528848 HA= 280.261187257466 XC= -23.885005187395 LO= -584.907295252087 NL= 17.415961591747 EW= 202.383959267242 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3385, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7097 185 1 13 ---- TOTAL ENERGY FOR 7097 -TH ITER= -78.603521963609 edel = -0.687917D-02 : SOLVER = SUBMAT + RMM3 KI= 30.080588098428 HA= 278.822518837200 XC= -23.863742909140 LO= -583.418774036510 NL= 17.391928779171 EW= 202.383959267242 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4286, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7098 185 1 14 ---- TOTAL ENERGY FOR 7098 -TH ITER= -78.604579207587 edel = -0.105724D-02 : SOLVER = SUBMAT + RMM3 KI= 30.057929065582 HA= 278.133758959876 XC= -23.854560864263 LO= -582.704225773641 NL= 17.378560137616 EW= 202.383959267242 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2993, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7099 185 1 15 ---- TOTAL ENERGY FOR 7099 -TH ITER= -78.604953877031 edel = -0.374669D-03 : SOLVER = SUBMAT + RMM3 KI= 30.048834527800 HA= 278.249283880674 XC= -23.851186042053 LO= -582.802738957208 NL= 17.366893446514 EW= 202.383959267242 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2656, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7100 185 1 16 ---- TOTAL ENERGY FOR 7100 -TH ITER= -78.605059457361 edel = -0.105580D-03 : SOLVER = SUBMAT + RMM3 KI= 30.044444056487 HA= 278.122974444094 XC= -23.849671654402 LO= -582.674876382103 NL= 17.368110811321 EW= 202.383959267242 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7101 185 1 17 ---- TOTAL ENERGY FOR 7101 -TH ITER= -78.605064675538 edel = -0.521818D-05 : SOLVER = SUBMAT + RMM3 KI= 30.051169025775 HA= 278.297259563303 XC= -23.852662578535 LO= -582.859899200173 NL= 17.375109246849 EW= 202.383959267242 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7102 185 1 18 ---- TOTAL ENERGY FOR 7102 -TH ITER= -78.605101488682 edel = -0.368131D-04 : SOLVER = SUBMAT + RMM3 KI= 30.046103900060 HA= 278.257470439846 XC= -23.850681970275 LO= -582.813859685641 NL= 17.371906560085 EW= 202.383959267242 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7103 185 1 19 ---- TOTAL ENERGY FOR 7103 -TH ITER= -78.605131877096 edel = -0.303884D-04 : SOLVER = SUBMAT + RMM3 KI= 30.044361066780 HA= 278.199453932325 XC= -23.849907574995 LO= -582.754731719110 NL= 17.371733150661 EW= 202.383959267242 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7104 185 1 20 ---- TOTAL ENERGY FOR 7104 -TH ITER= -78.605143641666 edel = -0.117646D-04 : SOLVER = SUBMAT + RMM3 KI= 30.042467170691 HA= 278.125001644109 XC= -23.849128075141 LO= -582.678035776344 NL= 17.370592127777 EW= 202.383959267242 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7105 185 1 21 ---- TOTAL ENERGY FOR 7105 -TH ITER= -78.605145497831 edel = -0.185617D-05 : SOLVER = SUBMAT + RMM3 KI= 30.042614867329 HA= 278.107934238502 XC= -23.849200128819 LO= -582.661243290811 NL= 17.370789548726 EW= 202.383959267242 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7106 185 1 22 ---- TOTAL ENERGY FOR 7106 -TH ITER= -78.605145488988 edel = 0.884253D-08 : SOLVER = SUBMAT + RMM3 KI= 30.042405817492 HA= 278.097692827417 XC= -23.849105171092 LO= -582.650778620084 NL= 17.370680390037 EW= 202.383959267242 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7107 185 1 23 ---- TOTAL ENERGY FOR 7107 -TH ITER= -78.605146128411 edel = -0.639422D-06 : SOLVER = SUBMAT + RMM3 KI= 30.042521253534 HA= 278.101911619657 XC= -23.849152660293 LO= -582.655182129904 NL= 17.370796521354 EW= 202.383959267242 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7108 185 1 24 ---- TOTAL ENERGY FOR 7108 -TH ITER= -78.605146420450 edel = -0.292040D-06 : SOLVER = SUBMAT + RMM3 KI= 30.042465908695 HA= 278.104354014301 XC= -23.849134234469 LO= -582.657566582397 NL= 17.370775206177 EW= 202.383959267242 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 7108) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 23.56 8 1 2 11 betar_dot_Psi 0.03000 17.24 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 16.67 36 3 4 8 m_XC_cal_potential 0.02300 13.22 2 4 5 10 modified_gram_schmidt 0.01700 9.77 2 5 6 16 evolve_WFs_in_subspace 0.01300 7.47 2 6 7 22 m_CD_softpart 0.00700 4.02 1 7 8 12 energy_eigen_values 0.00600 3.45 2 8 9 23 m_CD_hardpart 0.00100 0.57 1 9 10 25 m_CD_mix_pulay 0.00100 0.57 1 10 Total cputime of ( 7108 )-th iteration 0.17400 / 1542.394 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7109 185 1 25 ---- TOTAL ENERGY FOR 7109 -TH ITER= -78.605146805697 edel = -0.385247D-06 : SOLVER = SUBMAT + RMM3 KI= 30.042651682828 HA= 278.116666927863 XC= -23.849210856138 LO= -582.670073705870 NL= 17.370859878377 EW= 202.383959267242 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 7109) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04200 26.42 8 1 2 11 betar_dot_Psi 0.03000 18.87 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 17.61 36 3 4 8 m_XC_cal_potential 0.02400 15.09 2 4 5 16 evolve_WFs_in_subspace 0.01200 7.55 2 5 6 22 m_CD_softpart 0.00700 4.40 1 6 7 12 energy_eigen_values 0.00500 3.14 2 7 8 10 modified_gram_schmidt 0.00200 1.26 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 10 25 m_CD_mix_pulay 0.00100 0.63 1 10 Total cputime of ( 7109 )-th iteration 0.15900 / 1542.553 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7110 185 1 26 ---- TOTAL ENERGY FOR 7110 -TH ITER= -78.605146840958 edel = -0.352602D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042655747566 HA= 278.118124570644 XC= -23.849210465870 LO= -582.671535114131 NL= 17.370859153591 EW= 202.383959267242 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7111 185 1 27 ---- TOTAL ENERGY FOR 7111 -TH ITER= -78.605146876321 edel = -0.353635D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042615100290 HA= 278.115360116459 XC= -23.849193425883 LO= -582.668734125117 NL= 17.370846190688 EW= 202.383959267242 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7112 185 1 28 ---- TOTAL ENERGY FOR 7112 -TH ITER= -78.605146882627 edel = -0.630560D-08 : SOLVER = SUBMAT + RMM3 KI= 30.042639213558 HA= 278.117828044991 XC= -23.849203232906 LO= -582.671229124984 NL= 17.370858949471 EW= 202.383959267242 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7113 185 1 29 ---- TOTAL ENERGY FOR 7113 -TH ITER= -78.605146893168 edel = -0.105411D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042629045187 HA= 278.116923176649 XC= -23.849199127019 LO= -582.670315289546 NL= 17.370856034319 EW= 202.383959267242 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7114 185 1 30 ---- TOTAL ENERGY FOR 7114 -TH ITER= -78.605146897401 edel = -0.423353D-08 : SOLVER = SUBMAT + RMM3 KI= 30.042620301474 HA= 278.116462270864 XC= -23.849195354626 LO= -582.669846505844 NL= 17.370853123488 EW= 202.383959267242 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7115 185 1 31 ---- TOTAL ENERGY FOR 7115 -TH ITER= -78.605146903638 edel = -0.623692D-08 : SOLVER = SUBMAT + RMM3 KI= 30.042604938517 HA= 278.115657867126 XC= -23.849189137785 LO= -582.669025833592 NL= 17.370845994852 EW= 202.383959267242 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7116 185 1 32 ---- TOTAL ENERGY FOR 7116 -TH ITER= -78.605146905324 edel = -0.168586D-08 : SOLVER = SUBMAT + RMM3 KI= 30.042600989641 HA= 278.115667307259 XC= -23.849187690800 LO= -582.669031820600 NL= 17.370845041933 EW= 202.383959267242 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1686D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.100425719044D-02 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 7116 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.301169 5.397208 12.038080 0.000043 0.000000 0.001003 0.001004 !forc 2 11 9.877419 1.799069 33.497029 -0.000043 0.000000 -0.001003 0.001004 !forc 3 2 8.421508 5.397208 10.627396 -0.000112 0.000000 0.000819 0.000827 !forc 4 12 5.757080 1.799069 34.907714 0.000112 0.000000 -0.000819 0.000827 !forc 5 4 10.484034 1.799069 9.126942 -0.000011 0.000000 0.000699 0.000699 !forc 6 14 3.694554 5.397208 36.408168 0.000011 0.000000 -0.000699 0.000699 !forc 7 13 10.363990 5.397208 36.234573 -0.000024 0.000000 -0.000686 0.000686 !forc 8 3 3.814598 1.799069 9.300537 0.000024 0.000000 0.000686 0.000686 !forc 9 5 0.063597 1.799069 6.853240 0.000003 0.000000 0.000620 0.000620 !forc 10 15 -0.139943 5.397208 38.704684 -0.000003 0.000000 -0.000620 0.000620 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 40407 newldg = 13405 Ewald sum = 0.202188094009D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 7116) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 19.32 8 1 2 8 m_XC_cal_potential 0.03600 17.39 3 2 3 11 betar_dot_Psi 0.03600 17.39 12 3 4 13 m_ES_WF_in_Rspace(1) 0.03500 16.91 42 4 5 26 m_Force_term_drv_of_flmt 0.01500 7.25 1 5 6 16 evolve_WFs_in_subspace 0.01400 6.76 2 6 7 12 energy_eigen_values 0.01000 4.83 4 7 8 22 m_CD_softpart 0.00700 3.38 1 8 9 10 modified_gram_schmidt 0.00500 2.42 4 9 10 25 m_CD_mix_pulay 0.00200 0.97 1 10 Total cputime of ( 7116 )-th iteration 0.20700 / 1543.716 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7117 185 2 1 ---- TOTAL ENERGY FOR 7117 -TH ITER= -78.605170731619 edel = -0.238263D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.039438409399 HA= 277.922766578980 XC= -23.847885442679 LO= -582.277371315892 NL= 17.369787029439 EW= 202.188094009134 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 7117) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06100 23.28 6 1 2 17 decide_correction_vector 0.05500 20.99 6 2 3 15 m_ES_Vnonlocal_W 0.04200 16.03 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04000 15.27 54 4 5 20 prepare_Hloc_phi 0.03800 14.50 6 5 6 11 betar_dot_Psi 0.02900 11.07 10 6 7 8 m_XC_cal_potential 0.02300 8.78 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.34 2 8 9 22 m_CD_softpart 0.00800 3.05 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.67 6 10 Total cputime of ( 7117 )-th iteration 0.26200 / 1543.978 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7118 185 2 2 ---- TOTAL ENERGY FOR 7118 -TH ITER= -78.605170812832 edel = -0.812134D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.039323845402 HA= 277.913527856464 XC= -23.847848094043 LO= -582.268172857858 NL= 17.369904428069 EW= 202.188094009134 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7119 185 2 3 ---- TOTAL ENERGY FOR 7119 -TH ITER= -78.605170898652 edel = -0.858199D-07 : SOLVER = SUBMAT + RMM3 KI= 30.039371373737 HA= 277.915464126716 XC= -23.847869358878 LO= -582.270177269243 NL= 17.369946219882 EW= 202.188094009134 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 7119) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.48 8 1 2 11 betar_dot_Psi 0.03000 19.11 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 17.20 36 3 4 8 m_XC_cal_potential 0.02200 14.01 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.92 2 5 6 22 m_CD_softpart 0.00700 4.46 1 6 7 12 energy_eigen_values 0.00600 3.82 2 7 8 10 modified_gram_schmidt 0.00200 1.27 2 8 9 23 m_CD_hardpart 0.00100 0.64 1 9 Total cputime of ( 7119 )-th iteration 0.15700 / 1544.396 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7120 185 2 4 ---- TOTAL ENERGY FOR 7120 -TH ITER= -78.605170963810 edel = -0.651582D-07 : SOLVER = SUBMAT + RMM3 KI= 30.039415849325 HA= 277.917955445122 XC= -23.847884975503 LO= -582.272720303112 NL= 17.369969011223 EW= 202.188094009134 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7121 185 2 5 ---- TOTAL ENERGY FOR 7121 -TH ITER= -78.605171009290 edel = -0.454800D-07 : SOLVER = SUBMAT + RMM3 KI= 30.039489735398 HA= 277.922851940143 XC= -23.847912494045 LO= -582.277716893101 NL= 17.370022693181 EW= 202.188094009134 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7122 185 2 6 ---- TOTAL ENERGY FOR 7122 -TH ITER= -78.605171011416 edel = -0.212540D-08 : SOLVER = SUBMAT + RMM3 KI= 30.039487702218 HA= 277.922767114307 XC= -23.847910698760 LO= -582.277632935662 NL= 17.370023797348 EW= 202.188094009134 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7123 185 2 7 ---- TOTAL ENERGY FOR 7123 -TH ITER= -78.605171011721 edel = -0.305050D-09 : SOLVER = SUBMAT + RMM3 KI= 30.039490342759 HA= 277.922803003887 XC= -23.847911181156 LO= -582.277677066700 NL= 17.370029880355 EW= 202.188094009134 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.3051D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.942596748106D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 7123 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.301318 5.397208 12.041592 -0.000005 0.000000 0.000943 0.000943 !forc 2 11 9.877269 1.799069 33.493517 0.000005 0.000000 -0.000943 0.000943 !forc 3 2 8.421116 5.397208 10.630263 -0.000050 0.000000 0.000768 0.000770 !forc 4 12 5.757471 1.799069 34.904847 0.000050 0.000000 -0.000768 0.000770 !forc 5 3 3.814681 1.799069 9.302937 0.000043 0.000000 0.000710 0.000711 !forc 6 13 10.363907 5.397208 36.232173 -0.000043 0.000000 -0.000710 0.000711 !forc 7 4 10.483996 1.799069 9.129387 -0.000043 0.000000 0.000683 0.000684 !forc 8 14 3.694591 5.397208 36.405722 0.000043 0.000000 -0.000683 0.000684 !forc 9 5 0.063608 1.799069 6.855409 -0.000003 0.000000 0.000552 0.000552 !forc 10 15 -0.139954 5.397208 38.702515 0.000003 0.000000 -0.000552 0.000552 STRESS TENSOR KI 0.0042553766 -0.0000000000 0.0000092441 -0.0000000000 0.0042733980 -0.0000000000 0.0000092441 -0.0000000000 0.0043266571 STRESS TENSOR G1 -0.0004225260 0.0000000000 -0.0000045226 0.0000000000 -0.0004208529 0.0000000000 -0.0000045226 0.0000000000 -0.0004325804 STRESS TENSOR G2 0.0002994276 -0.0000000000 0.0000029986 -0.0000000000 0.0002993460 -0.0000000000 0.0000029986 -0.0000000000 0.0003054854 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014402370 0.0000000000 -0.0000000000 0.0000000000 -0.0014402370 0.0000000000 -0.0000000000 0.0000000000 -0.0014402370 STRESS TENSOR XC -0.0015633354 0.0000000000 -0.0000015240 0.0000000000 -0.0015617439 0.0000000000 -0.0000015240 0.0000000000 -0.0015673320 STRESS TENSOR LO -0.1201343976 0.0000000000 0.0010827132 0.0000000000 -0.1220835700 0.0000000000 0.0010827132 0.0000000000 0.1157091701 STRESS TENSOR HA 0.0579460602 -0.0000000000 -0.0003586073 -0.0000000000 0.0587597987 -0.0000000000 -0.0003586073 -0.0000000000 -0.0572370255 STRESS TENSOR NL 0.0052122357 -0.0000000000 -0.0000527974 -0.0000000000 0.0052164526 -0.0000000000 -0.0000527974 -0.0000000000 0.0051822133 STRESS TENSOR EW 0.0542820389 -0.0000000000 -0.0006790099 -0.0000000000 0.0553974541 -0.0000000000 -0.0006790099 -0.0000000000 -0.0664161884 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000020216 -0.0000000000 0.0000000186 -0.0000000000 0.0000017896 0.0000000000 0.0000000186 0.0000000000 -0.0000025053 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000020216 -0.0000000000 0.0000000186 -0.0000000000 0.0000017896 0.0000000000 0.0000000186 0.0000000000 -0.0000025053 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.30131847 5.39720837 12.04159216 0.3031589 0.7500000 0.2644657 !ion 2 8.42111618 5.39720837 10.63026281 0.5920023 0.7500000 0.2336316 !ion 3 3.81468063 1.79906946 9.30293657 0.2686986 0.2500000 0.2043347 !ion 4 10.48399640 1.79906946 9.12938728 0.7365396 0.2500000 0.2007596 !ion 5 0.06360802 1.79906946 6.85540875 0.0052681 0.2500000 0.1504794 !ion 6 6.99677566 1.79906946 6.18125252 0.4915598 0.2500000 0.1359251 !ion 7 0.00066739 5.39720837 4.20471510 0.0005411 0.7500000 0.0922941 !ion 8 7.14067743 5.39720837 3.60383341 0.5013517 0.7500000 0.0793555 !ion 9 3.37522355 5.39720837 1.29373723 0.2369285 0.7500000 0.0285163 !ion 10 10.89098012 5.39720837 1.28088097 0.7641674 0.7500000 0.0284981 !ion 11 9.87726916 1.79906946 33.49351739 0.6968411 0.2500000 0.7355343 !ion 12 5.75747144 1.79906946 34.90484674 0.4079977 0.2500000 0.7663684 !ion 13 10.36390699 5.39720837 36.23217298 0.7313014 0.7500000 0.7956653 !ion 14 3.69459122 5.39720837 36.40572226 0.2634604 0.7500000 0.7992404 !ion 15 -0.13995425 5.39720837 38.70251516 -0.0052681 0.7500000 0.8495206 !ion 16 7.18181197 5.39720837 39.35385703 0.5084402 0.7500000 0.8640749 !ion 17 -0.07701363 1.79906946 41.35320881 -0.0005411 0.2500000 0.9077059 !ion 18 7.03791019 1.79906946 41.93127614 0.4986483 0.2500000 0.9206445 !ion 19 10.80336407 1.79906946 44.24137231 0.7630715 0.2500000 0.9714837 !ion 20 3.28760751 1.79906946 44.25422858 0.2358326 0.2500000 0.9715019 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05707255 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.007692 0.018624 0.025627 0.072840 0.084169 0.100620 ik = 2 0.031585 0.044537 0.051166 0.100645 0.101995 0.131850 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07400 3 1 2 15 m_ES_Vnonlocal_W 0.04000 8 2 3 13 m_ES_WF_in_Rspace(1) 0.03000 36 3 4 11 betar_dot_Psi 0.03000 10 4 5 26 m_Force_term_drv_of_flmt 0.01500 1 5 6 16 evolve_WFs_in_subspace 0.01300 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00500 2 8 9 10 modified_gram_schmidt 0.00200 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 28 m_Force_term_Elocal_and_Epc 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303159 0.750000 0.264466 4.3013 5.3972 12.0416 1 1 1 !** 2 0.592002 0.750000 0.233632 8.4211 5.3972 10.6303 1 1 1 !** 3 0.268699 0.250000 0.204335 3.8147 1.7991 9.3029 1 1 1 !** 4 0.736540 0.250000 0.200760 10.4840 1.7991 9.1294 1 1 1 !** 5 0.005268 0.250000 0.150479 0.0636 1.7991 6.8554 1 1 1 !** 6 0.491560 0.250000 0.135925 6.9968 1.7991 6.1813 1 1 1 !** 7 0.000541 0.750000 0.092294 0.0007 5.3972 4.2047 1 1 1 !** 8 0.501352 0.750000 0.079355 7.1407 5.3972 3.6038 1 1 1 !** 9 0.236929 0.750000 0.028516 3.3752 5.3972 1.2937 1 1 1 !** 10 0.764167 0.750000 0.028498 10.8910 5.3972 1.2809 1 1 1 !** 11 0.696841 0.250000 0.735534 9.8773 1.7991 33.4935 1 1 1 !** 12 0.407998 0.250000 0.766368 5.7575 1.7991 34.9048 1 1 1 !** 13 0.731301 0.750000 0.795665 10.3639 5.3972 36.2322 1 1 1 !** 14 0.263460 0.750000 0.799240 3.6946 5.3972 36.4057 1 1 1 !** 15 -0.005268 0.750000 0.849521 -0.1400 5.3972 38.7025 1 1 1 !** 16 0.508440 0.750000 0.864075 7.1818 5.3972 39.3539 1 1 1 !** 17 -0.000541 0.250000 0.907706 -0.0770 1.7991 41.3532 1 1 1 !** 18 0.498648 0.250000 0.920645 7.0379 1.7991 41.9313 1 1 1 !** 19 0.763071 0.250000 0.971484 10.8034 1.7991 44.2414 1 1 1 !** 20 0.235833 0.250000 0.971502 3.2876 1.7991 44.2542 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2549338584 -0.0000000000 -0.0228143652 b_vector -0.0000000000 7.1962778321 -0.0000000000 c_vector -0.0763462338 0.0000000000 45.5579239130 -- stress tensor obtained from iteration_unit_cell 185 -- -0.0000020216 -0.0000000000 0.0000000186 -0.0000000000 0.0000017896 0.0000000000 0.0000000186 0.0000000000 -0.0000025053 -- current cps and pos -- 4.3013184662 5.3972083741 12.0415921594 0.3031588550 0.7500000000 0.2644657065 8.4211161811 5.3972083741 10.6302628051 0.5920022608 0.7500000000 0.2336315628 3.8146806323 1.7990694580 9.3029365701 0.2686986035 0.2500000000 0.2043347448 10.4839964048 1.7990694580 9.1293872849 0.7365396254 0.2500000000 0.2007596085 0.0636080197 1.7990694580 6.8554087543 0.0052681097 0.2500000000 0.1504793975 6.9967756593 1.7990694580 6.1812525174 0.4915598418 0.2500000000 0.1359251391 0.0006673925 5.3972083741 4.2047151023 0.0005411249 0.7500000000 0.0922940970 7.1406774317 5.3972083741 3.6038334087 0.5013517422 0.7500000000 0.0793554912 3.3752235525 5.3972083741 1.2937372328 0.2369285397 0.7500000000 0.0285162820 10.8909801194 5.3972083741 1.2808809699 0.7641674070 0.7500000000 0.0284981152 9.8772691584 1.7990694580 33.4935173885 0.6968411450 0.2500000000 0.7355342935 5.7574714435 1.7990694580 34.9048467427 0.4079977392 0.2500000000 0.7663684372 10.3639069923 5.3972083741 36.2321729777 0.7313013965 0.7500000000 0.7956652552 3.6945912198 5.3972083741 36.4057222629 0.2634603746 0.7500000000 0.7992403915 -0.1399542535 5.3972083741 38.7025151587 -0.0052681097 0.7500000000 0.8495206025 7.1818119652 5.3972083741 39.3538570305 0.5084401582 0.7500000000 0.8640748609 -0.0770136263 1.7990694580 41.3532088107 -0.0005411249 0.2500000000 0.9077059030 7.0379101929 1.7990694580 41.9312761392 0.4986482578 0.2500000000 0.9206445088 10.8033640721 1.7990694580 44.2413723150 0.7630714603 0.2500000000 0.9714837180 3.2876075052 1.7990694580 44.2542285779 0.2358325930 0.2500000000 0.9715018848 -- max. stress : 0.0000025053 -- -- force acting on the unit cell -- a_vector -0.0000288188 -0.0000000000 0.0000003225 b_vector -0.0000000000 0.0000128788 0.0000000000 c_vector 0.0000010022 0.0000000000 -0.0001141379 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0021428933 0.0000000000 0.0001332512 b_vector -0.0000000000 -0.0011132910 0.0000000000 c_vector 0.0003983382 0.0000000000 -0.0100268528 max: 0.0100268528 -- new lattice -- a_vector 14.2570767517 -0.0000000000 -0.0226811140 b_vector -0.0000000000 7.1951645411 -0.0000000000 c_vector -0.0759478956 0.0000000000 45.5478970602 -- new cps and pos -- 4.3020734501 5.3963734058 12.0389807969 0.3031588550 0.7500000000 0.2644657065 8.4224778432 5.3963734058 10.6279991008 0.5920022608 0.7500000000 0.2336315628 3.8153378191 1.7987911353 9.3009235401 0.2686986035 0.2500000000 0.2043347448 10.4856547008 1.7987911353 9.1274724427 0.7365396254 0.2500000000 0.2007596085 0.0636792504 1.7987911353 6.8539006215 0.0052681097 0.2500000000 0.1504793975 6.9978831638 1.7987911353 6.1799551169 0.4915598418 0.2500000000 0.1359251391 0.0007053163 5.3963734058 4.2037897551 0.0005411249 0.7500000000 0.0922940970 7.1417833853 5.3963734058 3.6031045286 0.5013517422 0.7500000000 0.0793554912 3.3757426242 5.3963734058 1.2934828753 0.2369285397 0.7500000000 0.0285162820 10.8926290006 5.3963734058 1.2806970498 0.7641674070 0.7500000000 0.0284981152 9.8790554060 1.7987911353 33.4862351493 0.6968411450 0.2500000000 0.7355342935 5.7586510129 1.7987911353 34.8972168454 0.4079977392 0.2500000000 0.7663684372 10.3657910370 5.3963734058 36.2242924062 0.7313013965 0.7500000000 0.7956652552 3.6954741553 5.3963734058 36.3977435036 0.2634603746 0.7500000000 0.7992403915 -0.1396271460 5.3963734058 38.6939964387 -0.0052681097 0.7500000000 0.8495206025 7.1832456923 5.3963734058 39.3452608293 0.5084401582 0.7500000000 0.8640748609 -0.0766532119 1.7987911353 41.3441073052 -0.0005411249 0.2500000000 0.9077059030 7.0393454708 1.7987911353 41.9221114177 0.4986482578 0.2500000000 0.9206445088 10.8053862319 1.7987911353 44.2317330710 0.7630714603 0.2500000000 0.9714837180 3.2884998555 1.7987911353 44.2445188965 0.2358325930 0.2500000000 0.9715018848 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4407 0.0000 0.0002 14.2571 -0.0000 -0.0759 0.0000 0.8733 0.0000 -0.0000 7.1952 0.0000 0.0007 -0.0000 0.1379 -0.0227 -0.0000 45.5479 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.25709 a2= 7.19516 a3= 45.54796 a.u. a = 90.00000 b = 90.18669 g = 90.00000 deg. axis angle 19.25440 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4407 0.0000 0.0002 14.2571 -0.0000 -0.0759 0.0000 0.8733 0.0000 -0.0000 7.1952 0.0000 0.0007 -0.0000 0.1379 -0.0227 -0.0000 45.5479 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.302073450 5.396373406 12.038980797 0.000000000 2 8.422477843 5.396373406 10.627999101 0.000000000 3 3.815337819 1.798791135 9.300923540 0.000000000 4 10.485654701 1.798791135 9.127472443 0.000000000 5 0.063679250 1.798791135 6.853900622 0.000000000 6 6.997883164 1.798791135 6.179955117 0.000000000 7 0.000705316 5.396373406 4.203789755 0.000000000 8 7.141783385 5.396373406 3.603104529 0.000000000 9 3.375742624 5.396373406 1.293482875 0.000000000 10 10.892629001 5.396373406 1.280697050 0.000000000 11 9.879055406 1.798791135 33.486235149 0.000000000 12 5.758651013 1.798791135 34.897216845 0.000000000 13 10.365791037 5.396373406 36.224292406 0.000000000 14 3.695474155 5.396373406 36.397743504 0.000000000 15 -0.139627146 5.396373406 38.693996439 0.000000000 16 7.183245692 5.396373406 39.345260829 0.000000000 17 -0.076653212 1.798791135 41.344107305 0.000000000 18 7.039345471 1.798791135 41.922111418 0.000000000 19 10.805386232 1.798791135 44.231733071 0.000000000 20 3.288499856 1.798791135 44.244518896 0.000000000 === Symmetrized internal coordinates === 1 0.303158855 0.750000000 0.264465707 2 0.592002261 0.750000000 0.233631563 3 0.268698603 0.250000000 0.204334745 4 0.736539625 0.250000000 0.200759609 5 0.005268110 0.250000000 0.150479398 6 0.491559842 0.250000000 0.135925139 7 0.000541125 0.750000000 0.092294097 8 0.501351742 0.750000000 0.079355491 9 0.236928540 0.750000000 0.028516282 10 0.764167407 0.750000000 0.028498115 11 0.696841145 0.250000000 0.735534293 12 0.407997739 0.250000000 0.766368437 13 0.731301397 0.750000000 0.795665255 14 0.263460375 0.750000000 0.799240391 15 -0.005268110 0.750000000 0.849520602 16 0.508440158 0.750000000 0.864074861 17 -0.000541125 0.250000000 0.907705903 18 0.498648258 0.250000000 0.920644509 19 0.763071460 0.250000000 0.971483718 20 0.235832593 0.250000000 0.971501885 === Lattice parameters === a ,b ,c = 14.25709479 7.19516454 45.54796038 Bohr alpha,beta,gamma = 90.00000000 90.18668646 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 3.5976 0.0000 1.0000 0.0000 0.5000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 3.5976 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 58 KNXP,KNYP,KNZP = 19 10 58 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 58 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5061 40405 40405 !pwBS kgp_reduced = 40405 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40405 !kgp = 40405 !kgp_reduced = 40405 !|| ista_kngp, iend_kngp = 1, 2021, mp_kngp = 2021, kngp = 40405 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 787 n_rGpv = 19 10 58 mmdim = 38 20 116 !pwBS: g_list size = 38 20 116 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 165445952 183254016 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 183254144 183254336 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1101 -0.3275 0.0688 -0.2500 -0.3750 0.5000 0.5000 2 -0.1101 -0.1092 0.0688 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5073 5073 6231 !# JJT(=sum(iba)) = 10099 MEAN GRV = 3.99990613 !# pwbs kg_gamma = 0 ! iba( 1) = 5026, nbase( 5026, 1) = 6231 ! iba( 2) = 5073, nbase( 5073, 2) = 5727 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2021, mp_kgpm = 2021, kgpm = 40405 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5026 <> !|| ik = 2 iba( 2) = 5073 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002043484661 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2043484661D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40405 newldg = 13405 Ewald sum = 0.202121760771D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.85600 1 1 2 8 m_XC_cal_potential 0.08600 4 2 3 15 m_ES_Vnonlocal_W 0.04000 8 3 4 11 betar_dot_Psi 0.03500 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03400 42 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01500 1 7 8 16 evolve_WFs_in_subspace 0.01300 2 8 9 4 m_PP_local_part 0.01300 1 9 10 12 energy_eigen_values 0.01000 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00500 4 12 13 25 m_CD_mix_pulay 0.00100 1 13 14 28 m_Force_term_Elocal_and_Epc 0.00100 1 14 15 30 m_CD_wd_chgq 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 7124 186 1 1 ---- TOTAL ENERGY FOR 7124 -TH ITER= -48.207273320701 edel = 0.303979D+02 : SOLVER = SUBMAT + PKOSUGI KI= 50.927421040174 HA= 206.481172780577 XC= -21.882524359121 LO= -503.380611771553 NL= 17.525508218339 EW= 202.121760770883 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 924, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 7124) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06500 25.10 6 1 2 17 decide_correction_vector 0.05500 21.24 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 16.60 54 3 4 20 prepare_Hloc_phi 0.03900 15.06 6 4 5 15 m_ES_Vnonlocal_W 0.03500 13.51 8 5 6 8 m_XC_cal_potential 0.02400 9.27 2 6 7 11 betar_dot_Psi 0.02300 8.88 10 7 8 16 evolve_WFs_in_subspace 0.01400 5.41 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.25 6 9 10 22 m_CD_softpart 0.00700 2.70 1 10 Total cputime of ( 7124 )-th iteration 0.25900 / 1546.348 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7125 186 1 2 ---- TOTAL ENERGY FOR 7125 -TH ITER= -75.953196787214 edel = -0.277459D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.765603942039 HA= 296.981050228300 XC= -24.226594968386 LO= -604.200345149457 NL= 20.605328389408 EW= 202.121760770883 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 21, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7126 186 1 3 ---- TOTAL ENERGY FOR 7126 -TH ITER= -77.723801490002 edel = -0.177060D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.663412078845 HA= 295.158766390125 XC= -24.370862291702 LO= -601.894564488229 NL= 19.597686050076 EW= 202.121760770883 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7127 186 1 4 ---- TOTAL ENERGY FOR 7127 -TH ITER= -78.166345475004 edel = -0.442544D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.221182676084 HA= 292.434948462772 XC= -24.276480377787 LO= -598.560515528338 NL= 18.892758521382 EW= 202.121760770883 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7128 186 1 5 ---- TOTAL ENERGY FOR 7128 -TH ITER= -78.439921878964 edel = -0.273576D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.311157435417 HA= 287.841568130440 XC= -23.953655927135 LO= -592.381188151462 NL= 17.620435862894 EW= 202.121760770883 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 7128) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.07300 26.55 6 1 2 17 decide_correction_vector 0.05600 20.36 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 15.64 54 3 4 20 prepare_Hloc_phi 0.03900 14.18 6 4 5 15 m_ES_Vnonlocal_W 0.03600 13.09 8 5 6 8 m_XC_cal_potential 0.02400 8.73 2 6 7 11 betar_dot_Psi 0.02200 8.00 10 7 8 16 evolve_WFs_in_subspace 0.01400 5.09 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.36 6 9 10 22 m_CD_softpart 0.01200 4.36 1 10 Total cputime of ( 7128 )-th iteration 0.27500 / 1547.400 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7129 186 1 6 ---- TOTAL ENERGY FOR 7129 -TH ITER= -78.466564682071 edel = -0.266428D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.333340869945 HA= 287.298127934263 XC= -23.959466223769 LO= -591.866925470768 NL= 17.606597437375 EW= 202.121760770883 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 7129) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06400 24.71 6 1 2 17 decide_correction_vector 0.05600 21.62 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04000 15.44 54 3 4 20 prepare_Hloc_phi 0.03800 14.67 6 4 5 15 m_ES_Vnonlocal_W 0.03300 12.74 8 5 6 11 betar_dot_Psi 0.02500 9.65 10 6 7 8 m_XC_cal_potential 0.02400 9.27 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.79 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.63 6 9 10 22 m_CD_softpart 0.00800 3.09 1 10 Total cputime of ( 7129 )-th iteration 0.25900 / 1547.659 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7130 186 1 7 ---- TOTAL ENERGY FOR 7130 -TH ITER= -78.515127431715 edel = -0.485627D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.310788342092 HA= 285.536194830683 XC= -23.951997457830 LO= -590.020398273667 NL= 17.488524356124 EW= 202.121760770883 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7131 186 1 8 ---- TOTAL ENERGY FOR 7131 -TH ITER= -78.527153943149 edel = -0.120265D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.284638212380 HA= 285.027519711641 XC= -23.942120382126 LO= -589.481390359675 NL= 17.462438103748 EW= 202.121760770883 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7132 186 1 9 ---- TOTAL ENERGY FOR 7132 -TH ITER= -78.568177840295 edel = -0.410239D-01 : SOLVER = SUBMAT + RMM3 KI= 30.197301315001 HA= 282.716970759287 XC= -23.908552645811 LO= -587.133566411547 NL= 17.437908371893 EW= 202.121760770883 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 838, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 7132) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 20.75 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02900 18.24 36 2 3 8 m_XC_cal_potential 0.02400 15.09 2 3 4 11 betar_dot_Psi 0.02200 13.84 10 4 5 16 evolve_WFs_in_subspace 0.01600 10.06 2 5 6 10 modified_gram_schmidt 0.01200 7.55 2 6 7 22 m_CD_softpart 0.00700 4.40 1 7 8 12 energy_eigen_values 0.00600 3.77 2 8 9 25 m_CD_mix_pulay 0.00100 0.63 1 9 Total cputime of ( 7132 )-th iteration 0.15900 / 1548.337 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7133 186 1 10 ---- TOTAL ENERGY FOR 7133 -TH ITER= -78.585407479507 edel = -0.172296D-01 : SOLVER = SUBMAT + RMM3 KI= 30.134940750250 HA= 281.026468775124 XC= -23.885723003407 LO= -585.388340663305 NL= 17.405485890949 EW= 202.121760770883 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 464, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7134 186 1 11 ---- TOTAL ENERGY FOR 7134 -TH ITER= -78.593237693465 edel = -0.783021D-02 : SOLVER = SUBMAT + RMM3 KI= 30.133997667665 HA= 280.612724024804 XC= -23.885416618407 LO= -584.980483852348 NL= 17.404180313939 EW= 202.121760770883 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3101, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7135 186 1 12 ---- TOTAL ENERGY FOR 7135 -TH ITER= -78.598363798601 edel = -0.512611D-02 : SOLVER = SUBMAT + RMM3 KI= 30.119075681270 HA= 279.224891276404 XC= -23.879473063687 LO= -583.585574278029 NL= 17.400955814558 EW= 202.121760770883 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3621, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7136 186 1 13 ---- TOTAL ENERGY FOR 7136 -TH ITER= -78.603562992561 edel = -0.519919D-02 : SOLVER = SUBMAT + RMM3 KI= 30.089352113752 HA= 278.458105404730 XC= -23.867068938267 LO= -582.803466692077 NL= 17.397754348419 EW= 202.121760770883 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3921, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7137 186 1 14 ---- TOTAL ENERGY FOR 7137 -TH ITER= -78.604020399693 edel = -0.457407D-03 : SOLVER = SUBMAT + RMM3 KI= 30.062892856375 HA= 277.996766889029 XC= -23.855431804440 LO= -582.313973499636 NL= 17.383964388096 EW= 202.121760770883 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3161, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7138 186 1 15 ---- TOTAL ENERGY FOR 7138 -TH ITER= -78.604859773571 edel = -0.839374D-03 : SOLVER = SUBMAT + RMM3 KI= 30.061893290105 HA= 278.019396957157 XC= -23.856230597631 LO= -582.330511092089 NL= 17.378830898005 EW= 202.121760770883 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2359, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7139 186 1 16 ---- TOTAL ENERGY FOR 7139 -TH ITER= -78.604803056001 edel = 0.567176D-04 : SOLVER = SUBMAT + RMM3 KI= 30.054935685028 HA= 278.140865516935 XC= -23.853626190510 LO= -582.442622521895 NL= 17.373883683558 EW= 202.121760770883 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7140 186 1 17 ---- TOTAL ENERGY FOR 7140 -TH ITER= -78.605022701410 edel = -0.219645D-03 : SOLVER = SUBMAT + RMM3 KI= 30.048573213880 HA= 278.113975727541 XC= -23.851619914730 LO= -582.410197714826 NL= 17.372485215841 EW= 202.121760770883 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7141 186 1 18 ---- TOTAL ENERGY FOR 7141 -TH ITER= -78.605108300129 edel = -0.855987D-04 : SOLVER = SUBMAT + RMM3 KI= 30.041781844511 HA= 277.942813154904 XC= -23.849026193103 LO= -582.232005674781 NL= 17.369567797457 EW= 202.121760770883 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7142 186 1 19 ---- TOTAL ENERGY FOR 7142 -TH ITER= -78.605140278014 edel = -0.319779D-04 : SOLVER = SUBMAT + RMM3 KI= 30.043564010687 HA= 277.935774941543 XC= -23.849676375745 LO= -582.227877933722 NL= 17.371314308341 EW= 202.121760770883 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7143 186 1 20 ---- TOTAL ENERGY FOR 7143 -TH ITER= -78.605153912014 edel = -0.136340D-04 : SOLVER = SUBMAT + RMM3 KI= 30.041780839166 HA= 277.829714891745 XC= -23.848829358798 LO= -582.119855619856 NL= 17.370274564845 EW= 202.121760770883 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7144 186 1 21 ---- TOTAL ENERGY FOR 7144 -TH ITER= -78.605158029624 edel = -0.411761D-05 : SOLVER = SUBMAT + RMM3 KI= 30.041707176355 HA= 277.830179439045 XC= -23.848835508668 LO= -582.120270638283 NL= 17.370300731044 EW= 202.121760770883 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7145 186 1 22 ---- TOTAL ENERGY FOR 7145 -TH ITER= -78.605160802322 edel = -0.277270D-05 : SOLVER = SUBMAT + RMM3 KI= 30.042278034821 HA= 277.851903623490 XC= -23.849054138111 LO= -582.142789143963 NL= 17.370740050558 EW= 202.121760770883 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7146 186 1 23 ---- TOTAL ENERGY FOR 7146 -TH ITER= -78.605160953162 edel = -0.150841D-06 : SOLVER = SUBMAT + RMM3 KI= 30.042130316510 HA= 277.847846095218 XC= -23.848990201215 LO= -582.138562495767 NL= 17.370654561209 EW= 202.121760770883 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7147 186 1 24 ---- TOTAL ENERGY FOR 7147 -TH ITER= -78.605161409697 edel = -0.456535D-06 : SOLVER = SUBMAT + RMM3 KI= 30.042182089773 HA= 277.852184623705 XC= -23.849012995665 LO= -582.142913906157 NL= 17.370638007763 EW= 202.121760770883 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7148 186 1 25 ---- TOTAL ENERGY FOR 7148 -TH ITER= -78.605161459844 edel = -0.501466D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042314998678 HA= 277.860378793256 XC= -23.849066885159 LO= -582.151227868674 NL= 17.370678731173 EW= 202.121760770883 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7149 186 1 26 ---- TOTAL ENERGY FOR 7149 -TH ITER= -78.605161647412 edel = -0.187568D-06 : SOLVER = SUBMAT + RMM3 KI= 30.042225821558 HA= 277.861211547137 XC= -23.849030566075 LO= -582.151968137394 NL= 17.370638916479 EW= 202.121760770883 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7150 186 1 27 ---- TOTAL ENERGY FOR 7150 -TH ITER= -78.605161686100 edel = -0.386882D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042132352738 HA= 277.861159860757 XC= -23.848993844212 LO= -582.151830092983 NL= 17.370609266718 EW= 202.121760770883 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7151 186 1 28 ---- TOTAL ENERGY FOR 7151 -TH ITER= -78.605161707204 edel = -0.211038D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042139141044 HA= 277.860312107844 XC= -23.848996866141 LO= -582.150989024307 NL= 17.370612163473 EW= 202.121760770883 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7152 186 1 29 ---- TOTAL ENERGY FOR 7152 -TH ITER= -78.605161727569 edel = -0.203650D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042141349898 HA= 277.858978966201 XC= -23.848997377953 LO= -582.149659777513 NL= 17.370614340917 EW= 202.121760770883 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7153 186 1 30 ---- TOTAL ENERGY FOR 7153 -TH ITER= -78.605161734860 edel = -0.729108D-08 : SOLVER = SUBMAT + RMM3 KI= 30.042135574458 HA= 277.858698174425 XC= -23.848994728529 LO= -582.149386622347 NL= 17.370625096252 EW= 202.121760770883 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7154 186 1 31 ---- TOTAL ENERGY FOR 7154 -TH ITER= -78.605161736191 edel = -0.133133D-08 : SOLVER = SUBMAT + RMM3 KI= 30.042129796786 HA= 277.858487543614 XC= -23.848992010777 LO= -582.149174211370 NL= 17.370626374673 EW= 202.121760770883 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1331D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.994471329967D-03 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 7154 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.302073 5.396373 12.038981 0.000045 0.000000 0.000993 0.000994 !forc 2 11 9.879055 1.798791 33.486235 -0.000045 0.000000 -0.000993 0.000994 !forc 3 2 8.422478 5.396373 10.627999 -0.000108 0.000000 0.000808 0.000815 !forc 4 12 5.758651 1.798791 34.897217 0.000108 0.000000 -0.000808 0.000815 !forc 5 4 10.485655 1.798791 9.127472 -0.000010 0.000000 0.000691 0.000691 !forc 6 14 3.695474 5.396373 36.397744 0.000010 0.000000 -0.000691 0.000691 !forc 7 13 10.365791 5.396373 36.224292 -0.000018 0.000000 -0.000679 0.000680 !forc 8 3 3.815338 1.798791 9.300924 0.000018 0.000000 0.000679 0.000680 !forc 9 5 0.063679 1.798791 6.853901 0.000001 0.000000 0.000619 0.000619 !forc 10 15 -0.139627 5.396373 38.693996 -0.000001 0.000000 -0.000619 0.000619 STRESS TENSOR KI 0.0042562005 0.0000000000 0.0000092495 0.0000000000 0.0042749321 0.0000000000 0.0000092495 0.0000000000 0.0043283151 STRESS TENSOR G1 -0.0004226038 -0.0000000000 -0.0000045213 -0.0000000000 -0.0004209173 0.0000000000 -0.0000045213 0.0000000000 -0.0004326776 STRESS TENSOR G2 0.0002994871 0.0000000000 0.0000029976 0.0000000000 0.0002993947 -0.0000000000 0.0000029976 -0.0000000000 0.0003055570 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014406387 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014406387 0.0000000000 -0.0000000000 0.0000000000 -0.0014406387 STRESS TENSOR XC -0.0015637554 -0.0000000000 -0.0000015236 -0.0000000000 -0.0015621614 0.0000000000 -0.0000015236 0.0000000000 -0.0015677593 STRESS TENSOR LO -0.1201320302 -0.0000000000 0.0010804827 -0.0000000000 -0.1220869533 0.0000000000 0.0010804827 0.0000000000 0.1157092240 STRESS TENSOR HA 0.0579446932 0.0000000000 -0.0003575240 0.0000000000 0.0587598611 -0.0000000000 -0.0003575240 -0.0000000000 -0.0572362550 STRESS TENSOR NL 0.0052134185 0.0000000000 -0.0000528120 0.0000000000 0.0052181890 0.0000000000 -0.0000528120 0.0000000000 0.0051836034 STRESS TENSOR EW 0.0542790990 0.0000000000 -0.0006778444 0.0000000000 0.0553987285 -0.0000000000 -0.0006778444 -0.0000000000 -0.0664190067 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000023743 0.0000000000 0.0000000281 0.0000000000 0.0000025960 -0.0000000000 0.0000000281 -0.0000000000 -0.0000018784 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000023743 0.0000000000 0.0000000281 0.0000000000 0.0000025960 -0.0000000000 0.0000000281 -0.0000000000 -0.0000018784 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.30207345 5.39637341 12.03898080 0.3031589 0.7500000 0.2644657 !ion 2 8.42247784 5.39637341 10.62799910 0.5920023 0.7500000 0.2336316 !ion 3 3.81533782 1.79879114 9.30092354 0.2686986 0.2500000 0.2043347 !ion 4 10.48565470 1.79879114 9.12747244 0.7365396 0.2500000 0.2007596 !ion 5 0.06367925 1.79879114 6.85390062 0.0052681 0.2500000 0.1504794 !ion 6 6.99788316 1.79879114 6.17995512 0.4915598 0.2500000 0.1359251 !ion 7 0.00070532 5.39637341 4.20378976 0.0005411 0.7500000 0.0922941 !ion 8 7.14178339 5.39637341 3.60310453 0.5013517 0.7500000 0.0793555 !ion 9 3.37574262 5.39637341 1.29348288 0.2369285 0.7500000 0.0285163 !ion 10 10.89262900 5.39637341 1.28069705 0.7641674 0.7500000 0.0284981 !ion 11 9.87905541 1.79879114 33.48623515 0.6968411 0.2500000 0.7355343 !ion 12 5.75865101 1.79879114 34.89721685 0.4079977 0.2500000 0.7663684 !ion 13 10.36579104 5.39637341 36.22429241 0.7313014 0.7500000 0.7956653 !ion 14 3.69547416 5.39637341 36.39774350 0.2634604 0.7500000 0.7992404 !ion 15 -0.13962715 5.39637341 38.69399644 -0.0052681 0.7500000 0.8495206 !ion 16 7.18324569 5.39637341 39.34526083 0.5084402 0.7500000 0.8640749 !ion 17 -0.07665321 1.79879114 41.34410731 -0.0005411 0.2500000 0.9077059 !ion 18 7.03934547 1.79879114 41.92211142 0.4986483 0.2500000 0.9206445 !ion 19 10.80538623 1.79879114 44.23173307 0.7630715 0.2500000 0.9714837 !ion 20 3.28849986 1.79879114 44.24451890 0.2358326 0.2500000 0.9715019 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05740762 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.007717 0.018699 0.025701 0.072884 0.084216 0.100677 ik = 2 0.031641 0.044621 0.051247 0.100726 0.102071 0.132035 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 13 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.03400 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02600 36 3 4 11 betar_dot_Psi 0.02600 10 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01400 2 6 7 10 modified_gram_schmidt 0.01200 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00400 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 23 m_CD_hardpart 0.00100 1 11 12 28 m_Force_term_Elocal_and_Epc 0.00100 1 12 13 30 m_CD_wd_chgq 0.00100 1 13 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303159 0.750000 0.264466 4.3021 5.3964 12.0390 1 1 1 !** 2 0.592002 0.750000 0.233632 8.4225 5.3964 10.6280 1 1 1 !** 3 0.268699 0.250000 0.204335 3.8153 1.7988 9.3009 1 1 1 !** 4 0.736540 0.250000 0.200760 10.4857 1.7988 9.1275 1 1 1 !** 5 0.005268 0.250000 0.150479 0.0637 1.7988 6.8539 1 1 1 !** 6 0.491560 0.250000 0.135925 6.9979 1.7988 6.1800 1 1 1 !** 7 0.000541 0.750000 0.092294 0.0007 5.3964 4.2038 1 1 1 !** 8 0.501352 0.750000 0.079355 7.1418 5.3964 3.6031 1 1 1 !** 9 0.236929 0.750000 0.028516 3.3757 5.3964 1.2935 1 1 1 !** 10 0.764167 0.750000 0.028498 10.8926 5.3964 1.2807 1 1 1 !** 11 0.696841 0.250000 0.735534 9.8791 1.7988 33.4862 1 1 1 !** 12 0.407998 0.250000 0.766368 5.7587 1.7988 34.8972 1 1 1 !** 13 0.731301 0.750000 0.795665 10.3658 5.3964 36.2243 1 1 1 !** 14 0.263460 0.750000 0.799240 3.6955 5.3964 36.3977 1 1 1 !** 15 -0.005268 0.750000 0.849521 -0.1396 5.3964 38.6940 1 1 1 !** 16 0.508440 0.750000 0.864075 7.1832 5.3964 39.3453 1 1 1 !** 17 -0.000541 0.250000 0.907706 -0.0767 1.7988 41.3441 1 1 1 !** 18 0.498648 0.250000 0.920645 7.0393 1.7988 41.9221 1 1 1 !** 19 0.763071 0.250000 0.971484 10.8054 1.7988 44.2317 1 1 1 !** 20 0.235833 0.250000 0.971502 3.2885 1.7988 44.2445 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2570767517 -0.0000000000 -0.0226811140 b_vector -0.0000000000 7.1951645411 -0.0000000000 c_vector -0.0759478956 0.0000000000 45.5478970602 -- stress tensor obtained from iteration_unit_cell 186 -- -0.0000023743 0.0000000000 0.0000000281 0.0000000000 0.0000025960 -0.0000000000 0.0000000281 -0.0000000000 -0.0000018784 -- current cps and pos -- 4.3020734501 5.3963734058 12.0389807969 0.3031588550 0.7500000000 0.2644657065 8.4224778432 5.3963734058 10.6279991008 0.5920022608 0.7500000000 0.2336315628 3.8153378191 1.7987911353 9.3009235401 0.2686986035 0.2500000000 0.2043347448 10.4856547008 1.7987911353 9.1274724427 0.7365396254 0.2500000000 0.2007596085 0.0636792504 1.7987911353 6.8539006215 0.0052681097 0.2500000000 0.1504793975 6.9978831638 1.7987911353 6.1799551169 0.4915598418 0.2500000000 0.1359251391 0.0007053163 5.3963734058 4.2037897551 0.0005411249 0.7500000000 0.0922940970 7.1417833853 5.3963734058 3.6031045286 0.5013517422 0.7500000000 0.0793554912 3.3757426242 5.3963734058 1.2934828753 0.2369285397 0.7500000000 0.0285162820 10.8926290006 5.3963734058 1.2806970498 0.7641674070 0.7500000000 0.0284981152 9.8790554060 1.7987911353 33.4862351493 0.6968411450 0.2500000000 0.7355342935 5.7586510129 1.7987911353 34.8972168454 0.4079977392 0.2500000000 0.7663684372 10.3657910370 5.3963734058 36.2242924062 0.7313013965 0.7500000000 0.7956652552 3.6954741553 5.3963734058 36.3977435036 0.2634603746 0.7500000000 0.7992403915 -0.1396271460 5.3963734058 38.6939964387 -0.0052681097 0.7500000000 0.8495206025 7.1832456923 5.3963734058 39.3452608293 0.5084401582 0.7500000000 0.8640748609 -0.0766532119 1.7987911353 41.3441073052 -0.0005411249 0.2500000000 0.9077059030 7.0393454708 1.7987911353 41.9221114177 0.4986482578 0.2500000000 0.9206445088 10.8053862319 1.7987911353 44.2317330710 0.7630714603 0.2500000000 0.9714837180 3.2884998555 1.7987911353 44.2445188965 0.2358325930 0.2500000000 0.9715018848 -- max. stress : 0.0000025960 -- -- force acting on the unit cell -- a_vector -0.0000338512 -0.0000000000 0.0000004437 b_vector -0.0000000000 0.0000186786 0.0000000000 c_vector 0.0000014617 0.0000000000 -0.0000855599 !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0014899978 0.0000000000 0.0000955343 b_vector -0.0000000000 -0.0007707550 0.0000000000 c_vector 0.0002857931 0.0000000000 -0.0072150529 max: 0.0072150529 -- new lattice -- a_vector 14.2585667495 -0.0000000000 -0.0225855797 b_vector -0.0000000000 7.1943937861 -0.0000000000 c_vector -0.0756621025 0.0000000000 45.5406820073 -- new cps and pos -- 4.3026007386 5.3957953396 12.0371016249 0.3031588550 0.7500000000 0.2644657065 8.4234266955 5.3957953396 10.6263699932 0.5920022608 0.7500000000 0.2336315628 3.8157965768 1.7985984465 9.2994749240 0.2686986035 0.2500000000 0.2043347448 10.4868095190 1.7985984465 9.1260943163 0.7365396254 0.2500000000 0.2007596085 0.0637301058 1.7985984465 6.8528154080 0.0052681097 0.2500000000 0.1504793975 6.9986544333 1.7985984465 6.1790213707 0.4915598418 0.2500000000 0.1359251391 0.0007324996 5.3957953396 4.2031239000 0.0005411249 0.7500000000 0.0922940970 7.1425530776 5.3957953396 3.6025798708 0.5013517422 0.7500000000 0.0793554912 3.3761037970 5.3957953396 1.2932997636 0.2369285397 0.7500000000 0.0285162820 10.8937757529 5.3957953396 1.2805644386 0.7641674070 0.7500000000 0.0284981152 9.8803039084 1.7985984465 33.4809948027 0.6968411450 0.2500000000 0.7355342935 5.7594779514 1.7985984465 34.8917264344 0.4079977392 0.2500000000 0.7663684372 10.3671080701 5.3957953396 36.2186215036 0.7313013965 0.7500000000 0.7956652552 3.6960951280 5.3957953396 36.3920021113 0.2634603746 0.7500000000 0.7992403915 -0.1393922083 5.3957953396 38.6878665993 -0.0052681097 0.7500000000 0.8495206025 7.1842502136 5.3957953396 39.3390750569 0.5084401582 0.7500000000 0.8640748609 -0.0763946021 1.7985984465 41.3375581074 -0.0005411249 0.2500000000 0.9077059030 7.0403515694 1.7985984465 41.9155165569 0.4986482578 0.2500000000 0.9206445088 10.8068008500 1.7985984465 44.2247966640 0.7630714603 0.2500000000 0.9714837180 3.2891288941 1.7985984465 44.2375319891 0.2358325930 0.2500000000 0.9715018848 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4407 0.0000 0.0002 14.2586 -0.0000 -0.0757 0.0000 0.8733 0.0000 -0.0000 7.1944 0.0000 0.0007 -0.0000 0.1380 -0.0226 -0.0000 45.5407 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.25858 a2= 7.19439 a3= 45.54074 a.u. a = 90.00000 b = 90.18595 g = 90.00000 deg. axis angle 19.25857 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4407 0.0000 0.0002 14.2586 -0.0000 -0.0757 0.0000 0.8733 0.0000 -0.0000 7.1944 0.0000 0.0007 -0.0000 0.1380 -0.0226 -0.0000 45.5407 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.302600739 5.395795340 12.037101625 0.000000000 2 8.423426696 5.395795340 10.626369993 0.000000000 3 3.815796577 1.798598447 9.299474924 0.000000000 4 10.486809519 1.798598447 9.126094316 0.000000000 5 0.063730106 1.798598447 6.852815408 0.000000000 6 6.998654433 1.798598447 6.179021371 0.000000000 7 0.000732500 5.395795340 4.203123900 0.000000000 8 7.142553078 5.395795340 3.602579871 0.000000000 9 3.376103797 5.395795340 1.293299764 0.000000000 10 10.893775753 5.395795340 1.280564439 0.000000000 11 9.880303908 1.798598447 33.480994803 0.000000000 12 5.759477951 1.798598447 34.891726434 0.000000000 13 10.367108070 5.395795340 36.218621504 0.000000000 14 3.696095128 5.395795340 36.392002111 0.000000000 15 -0.139392208 5.395795340 38.687866599 0.000000000 16 7.184250214 5.395795340 39.339075057 0.000000000 17 -0.076394602 1.798598447 41.337558107 0.000000000 18 7.040351569 1.798598447 41.915516557 0.000000000 19 10.806800850 1.798598447 44.224796664 0.000000000 20 3.289128894 1.798598447 44.237531989 0.000000000 === Symmetrized internal coordinates === 1 0.303158855 0.750000000 0.264465707 2 0.592002261 0.750000000 0.233631563 3 0.268698603 0.250000000 0.204334745 4 0.736539625 0.250000000 0.200759609 5 0.005268110 0.250000000 0.150479398 6 0.491559842 0.250000000 0.135925139 7 0.000541125 0.750000000 0.092294097 8 0.501351742 0.750000000 0.079355491 9 0.236928540 0.750000000 0.028516282 10 0.764167407 0.750000000 0.028498115 11 0.696841145 0.250000000 0.735534293 12 0.407997739 0.250000000 0.766368437 13 0.731301397 0.750000000 0.795665255 14 0.263460375 0.750000000 0.799240391 15 -0.005268110 0.750000000 0.849520602 16 0.508440158 0.750000000 0.864074861 17 -0.000541125 0.250000000 0.907705903 18 0.498648258 0.250000000 0.920644509 19 0.763071460 0.250000000 0.971483718 20 0.235832593 0.250000000 0.971501885 === Lattice parameters === a ,b ,c = 14.25858464 7.19439379 45.54074486 Bohr alpha,beta,gamma = 90.00000000 90.18594862 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 3.5972 0.0000 1.0000 0.0000 0.5000 0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 3.5972 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 58 KNXP,KNYP,KNZP = 19 10 58 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 58 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5061 40401 40401 !pwBS kgp_reduced = 40401 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40401 !kgp = 40401 !kgp_reduced = 40401 !|| ista_kngp, iend_kngp = 1, 2021, mp_kngp = 2021, kngp = 40401 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 787 n_rGpv = 19 10 58 mmdim = 38 20 116 !pwBS: g_list size = 38 20 116 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 165436224 155474688 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 165357184 183937536 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1101 -0.3275 0.0688 -0.2500 -0.3750 0.5000 0.5000 2 -0.1101 -0.1092 0.0688 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5072 5072 6231 !# JJT(=sum(iba)) = 10095 MEAN GRV = 3.99956020 !# pwbs kg_gamma = 0 ! iba( 1) = 5023, nbase( 5023, 1) = 6231 ! iba( 2) = 5072, nbase( 5072, 2) = 5727 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2021, mp_kgpm = 2021, kgpm = 40401 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5023 <> !|| ik = 2 iba( 2) = 5072 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002043813730 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2043813730D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40401 newldg = 13397 Ewald sum = 0.202073869077D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 16 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.85400 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 15 m_ES_Vnonlocal_W 0.03400 8 3 4 13 m_ES_WF_in_Rspace(1) 0.03100 42 4 5 11 betar_dot_Psi 0.03000 12 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 10 modified_gram_schmidt 0.01500 4 8 9 16 evolve_WFs_in_subspace 0.01400 2 9 10 4 m_PP_local_part 0.01300 1 10 11 12 energy_eigen_values 0.01000 4 11 12 22 m_CD_softpart 0.00700 1 12 13 25 m_CD_mix_pulay 0.00100 1 13 14 23 m_CD_hardpart 0.00100 1 14 15 28 m_Force_term_Elocal_and_Epc 0.00100 1 15 16 30 m_CD_wd_chgq 0.00100 1 16 <> ---- iteration(total, unitcell, ionic, elelctronic) = 7155 187 1 1 ---- TOTAL ENERGY FOR 7155 -TH ITER= -48.652306382223 edel = 0.299529D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.614434217252 HA= 213.224300033833 XC= -21.944524905172 LO= -511.430781702144 NL= 17.810546693509 EW= 202.073869077441 PC= 0.000000000000 EN= -0.000149796941 PHYSICALLY CORRECT ENERGY = -48.652231483752 ### Warning(4202): Number of <> = 697, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 7155) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06100 23.64 6 1 2 17 decide_correction_vector 0.05700 22.09 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04100 15.89 54 3 4 20 prepare_Hloc_phi 0.03900 15.12 6 4 5 15 m_ES_Vnonlocal_W 0.03400 13.18 8 5 6 11 betar_dot_Psi 0.02600 10.08 10 6 7 8 m_XC_cal_potential 0.02400 9.30 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.81 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.26 6 9 10 22 m_CD_softpart 0.00700 2.71 1 10 Total cputime of ( 7155 )-th iteration 0.25800 / 1553.181 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7156 187 1 2 ---- TOTAL ENERGY FOR 7156 -TH ITER= -75.831342322546 edel = -0.271790D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.943429255801 HA= 296.281664027574 XC= -24.233747074262 LO= -603.742308466058 NL= 20.845750856959 EW= 202.073869077441 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 38, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7157 187 1 3 ---- TOTAL ENERGY FOR 7157 -TH ITER= -77.529156702949 edel = -0.169781D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.779170431682 HA= 296.979698199940 XC= -24.364437429074 LO= -603.621344758198 NL= 19.623887775261 EW= 202.073869077441 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 7157) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.07100 26.01 6 1 2 17 decide_correction_vector 0.06000 21.98 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04100 15.02 54 3 4 20 prepare_Hloc_phi 0.04000 14.65 6 4 5 15 m_ES_Vnonlocal_W 0.03700 13.55 8 5 6 11 betar_dot_Psi 0.02400 8.79 10 6 7 8 m_XC_cal_potential 0.02400 8.79 2 7 8 19 m_ES_orthogonal_phi_to_WFs 0.01500 5.49 6 8 9 16 evolve_WFs_in_subspace 0.01400 5.13 2 9 10 22 m_CD_softpart 0.00700 2.56 1 10 Total cputime of ( 7157 )-th iteration 0.27300 / 1553.713 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7158 187 1 4 ---- TOTAL ENERGY FOR 7158 -TH ITER= -78.136098686482 edel = -0.606942D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.267318660703 HA= 292.177246594082 XC= -24.278565713028 LO= -598.276207385863 NL= 18.900240080183 EW= 202.073869077441 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 7158) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06200 23.94 6 1 2 17 decide_correction_vector 0.05700 22.01 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04600 17.76 54 3 4 20 prepare_Hloc_phi 0.03900 15.06 6 4 5 15 m_ES_Vnonlocal_W 0.03300 12.74 8 5 6 11 betar_dot_Psi 0.02500 9.65 10 6 7 8 m_XC_cal_potential 0.02400 9.27 2 7 8 16 evolve_WFs_in_subspace 0.01600 6.18 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.63 6 9 10 22 m_CD_softpart 0.00700 2.70 1 10 Total cputime of ( 7158 )-th iteration 0.25900 / 1553.972 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7159 187 1 5 ---- TOTAL ENERGY FOR 7159 -TH ITER= -78.443241745788 edel = -0.307143D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.382750882722 HA= 287.531729342292 XC= -23.975455261736 LO= -592.151902192653 NL= 17.695766406148 EW= 202.073869077441 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7160 187 1 6 ---- TOTAL ENERGY FOR 7160 -TH ITER= -78.480078522769 edel = -0.368368D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.327310326899 HA= 286.708536625332 XC= -23.956921141190 LO= -591.233492565169 NL= 17.600619153918 EW= 202.073869077441 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7161 187 1 7 ---- TOTAL ENERGY FOR 7161 -TH ITER= -78.511235942059 edel = -0.311574D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.306922987491 HA= 285.640752239677 XC= -23.949929933758 LO= -590.064158689969 NL= 17.481308377058 EW= 202.073869077441 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7162 187 1 8 ---- TOTAL ENERGY FOR 7162 -TH ITER= -78.521739480946 edel = -0.105035D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.284972839425 HA= 285.219285886963 XC= -23.941729040790 LO= -589.617508518414 NL= 17.459370274429 EW= 202.073869077441 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7163 187 1 9 ---- TOTAL ENERGY FOR 7163 -TH ITER= -78.572498468789 edel = -0.507590D-01 : SOLVER = SUBMAT + RMM3 KI= 30.175449031963 HA= 282.213148461102 XC= -23.901158761907 LO= -586.559867699132 NL= 17.426061421745 EW= 202.073869077441 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1460, (node 0) = 0 << CPU Time Consumption -- TOP 8 Subroutines ( 7163) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03100 19.75 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02900 18.47 36 2 3 11 betar_dot_Psi 0.02400 15.29 10 3 4 8 m_XC_cal_potential 0.02300 14.65 2 4 5 16 evolve_WFs_in_subspace 0.01600 10.19 2 5 6 10 modified_gram_schmidt 0.01200 7.64 2 6 7 22 m_CD_softpart 0.00700 4.46 1 7 8 12 energy_eigen_values 0.00500 3.18 2 8 Total cputime of ( 7163 )-th iteration 0.15700 / 1555.166 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7164 187 1 10 ---- TOTAL ENERGY FOR 7164 -TH ITER= -78.588334278446 edel = -0.158358D-01 : SOLVER = SUBMAT + RMM3 KI= 30.114443794525 HA= 280.323210143328 XC= -23.879104537401 LO= -584.620504256119 NL= 17.399751499781 EW= 202.073869077441 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 469, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7165 187 1 11 ---- TOTAL ENERGY FOR 7165 -TH ITER= -78.592669168599 edel = -0.433489D-02 : SOLVER = SUBMAT + RMM3 KI= 30.137843500513 HA= 280.607326664048 XC= -23.886990252775 LO= -584.938182988497 NL= 17.413464830671 EW= 202.073869077441 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2712, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7166 187 1 12 ---- TOTAL ENERGY FOR 7166 -TH ITER= -78.595872944179 edel = -0.320378D-02 : SOLVER = SUBMAT + RMM3 KI= 30.134196602411 HA= 279.695766531345 XC= -23.884727626886 LO= -584.022738779820 NL= 17.407761251330 EW= 202.073869077441 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3128, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7167 187 1 13 ---- TOTAL ENERGY FOR 7167 -TH ITER= -78.602627977657 edel = -0.675503D-02 : SOLVER = SUBMAT + RMM3 KI= 30.098451118632 HA= 278.715635252407 XC= -23.871191747105 LO= -583.015764654372 NL= 17.396372975340 EW= 202.073869077441 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3710, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7168 187 1 14 ---- TOTAL ENERGY FOR 7168 -TH ITER= -78.604215517140 edel = -0.158754D-02 : SOLVER = SUBMAT + RMM3 KI= 30.068375616865 HA= 277.974417417784 XC= -23.858222864908 LO= -582.246400103152 NL= 17.383745338829 EW= 202.073869077441 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3688, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7169 187 1 15 ---- TOTAL ENERGY FOR 7169 -TH ITER= -78.604626362690 edel = -0.410846D-03 : SOLVER = SUBMAT + RMM3 KI= 30.055328627862 HA= 277.660309069403 XC= -23.853914202530 LO= -581.915277239116 NL= 17.375058304250 EW= 202.073869077441 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2365, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7170 187 1 16 ---- TOTAL ENERGY FOR 7170 -TH ITER= -78.604893745287 edel = -0.267383D-03 : SOLVER = SUBMAT + RMM3 KI= 30.056587146851 HA= 278.015414918621 XC= -23.854195329763 LO= -582.271298630553 NL= 17.374729072117 EW= 202.073869077441 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1367, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7171 187 1 17 ---- TOTAL ENERGY FOR 7171 -TH ITER= -78.605031862291 edel = -0.138117D-03 : SOLVER = SUBMAT + RMM3 KI= 30.050827154762 HA= 277.999125092690 XC= -23.852330976849 LO= -582.249147154461 NL= 17.372624944126 EW= 202.073869077441 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7172 187 1 18 ---- TOTAL ENERGY FOR 7172 -TH ITER= -78.605070723955 edel = -0.388617D-04 : SOLVER = SUBMAT + RMM3 KI= 30.045258893932 HA= 277.914760144430 XC= -23.850424479573 LO= -582.159896084371 NL= 17.371361724188 EW= 202.073869077441 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7173 187 1 19 ---- TOTAL ENERGY FOR 7173 -TH ITER= -78.605088900011 edel = -0.181761D-04 : SOLVER = SUBMAT + RMM3 KI= 30.043727361941 HA= 277.885534142269 XC= -23.849860736861 LO= -582.129175793518 NL= 17.370817048719 EW= 202.073869077441 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7174 187 1 20 ---- TOTAL ENERGY FOR 7174 -TH ITER= -78.605118298572 edel = -0.293986D-04 : SOLVER = SUBMAT + RMM3 KI= 30.044831414518 HA= 277.839392447445 XC= -23.850155793090 LO= -582.085002043584 NL= 17.371946598699 EW= 202.073869077441 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7175 187 1 21 ---- TOTAL ENERGY FOR 7175 -TH ITER= -78.605121391488 edel = -0.309292D-05 : SOLVER = SUBMAT + RMM3 KI= 30.044258134181 HA= 277.802345835086 XC= -23.849879184237 LO= -582.047101733408 NL= 17.371386479450 EW= 202.073869077441 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7176 187 1 22 ---- TOTAL ENERGY FOR 7176 -TH ITER= -78.605125636718 edel = -0.424523D-05 : SOLVER = SUBMAT + RMM3 KI= 30.043816991442 HA= 277.803351750692 XC= -23.849724386021 LO= -582.047755687991 NL= 17.371316617720 EW= 202.073869077441 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7177 187 1 23 ---- TOTAL ENERGY FOR 7177 -TH ITER= -78.605125764216 edel = -0.127499D-06 : SOLVER = SUBMAT + RMM3 KI= 30.043714285593 HA= 277.796793683204 XC= -23.849679717742 LO= -582.041073552702 NL= 17.371250459991 EW= 202.073869077441 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7178 187 1 24 ---- TOTAL ENERGY FOR 7178 -TH ITER= -78.605126976786 edel = -0.121257D-05 : SOLVER = SUBMAT + RMM3 KI= 30.044114781495 HA= 277.807929720417 XC= -23.849829874138 LO= -582.052630038463 NL= 17.371419356462 EW= 202.073869077441 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 7178) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 19.41 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02700 15.88 36 2 3 8 m_XC_cal_potential 0.02400 14.12 2 3 4 10 modified_gram_schmidt 0.02400 14.12 2 4 5 11 betar_dot_Psi 0.02200 12.94 10 5 6 16 evolve_WFs_in_subspace 0.01500 8.82 2 6 7 22 m_CD_softpart 0.00700 4.12 1 7 8 12 energy_eigen_values 0.00500 2.94 2 8 9 23 m_CD_hardpart 0.00100 0.59 1 9 10 25 m_CD_mix_pulay 0.00100 0.59 1 10 Total cputime of ( 7178 )-th iteration 0.17000 / 1557.548 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7179 187 1 25 ---- TOTAL ENERGY FOR 7179 -TH ITER= -78.605126692435 edel = 0.284351D-06 : SOLVER = SUBMAT + RMM3 KI= 30.044308228937 HA= 277.816126050167 XC= -23.849904755168 LO= -582.060982890383 NL= 17.371457596571 EW= 202.073869077441 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 7179) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03200 20.25 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03000 18.99 36 2 3 8 m_XC_cal_potential 0.02400 15.19 2 3 4 11 betar_dot_Psi 0.02300 14.56 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.49 2 5 6 10 modified_gram_schmidt 0.01300 8.23 2 6 7 22 m_CD_softpart 0.00700 4.43 1 7 8 12 energy_eigen_values 0.00600 3.80 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 10 25 m_CD_mix_pulay 0.00100 0.63 1 10 Total cputime of ( 7179 )-th iteration 0.15800 / 1557.706 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7180 187 1 26 ---- TOTAL ENERGY FOR 7180 -TH ITER= -78.605127192793 edel = -0.500358D-06 : SOLVER = SUBMAT + RMM3 KI= 30.044134280286 HA= 277.814886998913 XC= -23.849834278395 LO= -582.059528714355 NL= 17.371345443316 EW= 202.073869077441 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7181 187 1 27 ---- TOTAL ENERGY FOR 7181 -TH ITER= -78.605127381921 edel = -0.189127D-06 : SOLVER = SUBMAT + RMM3 KI= 30.043907182416 HA= 277.811745429586 XC= -23.849749525586 LO= -582.056144689654 NL= 17.371245143878 EW= 202.073869077441 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7182 187 1 28 ---- TOTAL ENERGY FOR 7182 -TH ITER= -78.605127452288 edel = -0.703673D-07 : SOLVER = SUBMAT + RMM3 KI= 30.043973237623 HA= 277.812987338725 XC= -23.849770687925 LO= -582.057463299058 NL= 17.371276880906 EW= 202.073869077441 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7183 187 1 29 ---- TOTAL ENERGY FOR 7183 -TH ITER= -78.605127475030 edel = -0.227415D-07 : SOLVER = SUBMAT + RMM3 KI= 30.043964699698 HA= 277.812348174605 XC= -23.849767611675 LO= -582.056819531312 NL= 17.371277716213 EW= 202.073869077441 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7184 187 1 30 ---- TOTAL ENERGY FOR 7184 -TH ITER= -78.605127484840 edel = -0.981083D-08 : SOLVER = SUBMAT + RMM3 KI= 30.043934777571 HA= 277.811704454853 XC= -23.849754917844 LO= -582.056141380731 NL= 17.371260503870 EW= 202.073869077441 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7185 187 1 31 ---- TOTAL ENERGY FOR 7185 -TH ITER= -78.605127486593 edel = -0.175284D-08 : SOLVER = SUBMAT + RMM3 KI= 30.043941299449 HA= 277.811991098026 XC= -23.849757562173 LO= -582.056436084918 NL= 17.371264685582 EW= 202.073869077441 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1753D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 7185 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.302601 5.395795 12.037102 0.000078 0.000000 0.001036 0.001039 !forc 2 11 9.880304 1.798598 33.480995 -0.000078 0.000000 -0.001036 0.001039 !forc 3 2 8.423427 5.395795 10.626370 -0.000148 0.000000 0.000840 0.000853 !forc 4 12 5.759478 1.798598 34.891726 0.000148 0.000000 -0.000840 0.000853 !forc 5 4 10.486810 1.798598 9.126094 0.000019 0.000000 0.000699 0.000699 !forc 6 14 3.696095 5.395795 36.392002 -0.000019 0.000000 -0.000699 0.000699 !forc 7 5 0.063730 1.798598 6.852815 0.000001 0.000000 0.000664 0.000664 !forc 8 15 -0.139392 5.395795 38.687867 -0.000001 0.000000 -0.000664 0.000664 !forc 9 3 3.815797 1.798598 9.299475 -0.000000 0.000000 0.000662 0.000662 !forc 10 13 10.367108 5.395795 36.218622 0.000000 0.000000 -0.000662 0.000662 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 40401 newldg = 13397 Ewald sum = 0.201875248839D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 7185) >> no id subroutine name time(sec) r(%) count no(2) 1 8 m_XC_cal_potential 0.03600 17.73 3 1 2 13 m_ES_WF_in_Rspace(1) 0.03300 16.26 42 2 3 15 m_ES_Vnonlocal_W 0.03300 16.26 8 3 4 11 betar_dot_Psi 0.02700 13.30 12 4 5 26 m_Force_term_drv_of_flmt 0.01600 7.88 1 5 6 16 evolve_WFs_in_subspace 0.01500 7.39 2 6 7 10 modified_gram_schmidt 0.01400 6.90 4 7 8 12 energy_eigen_values 0.01100 5.42 4 8 9 22 m_CD_softpart 0.00700 3.45 1 9 10 25 m_CD_mix_pulay 0.00200 0.99 1 10 Total cputime of ( 7185 )-th iteration 0.20300 / 1558.702 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7186 187 2 1 ---- TOTAL ENERGY FOR 7186 -TH ITER= -78.605152231559 edel = -0.247450D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.040720304062 HA= 277.616524860314 XC= -23.848432084336 LO= -581.659411349201 NL= 17.370197198764 EW= 201.875248838838 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 7186) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06200 23.85 6 1 2 17 decide_correction_vector 0.05600 21.54 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.15 54 3 4 20 prepare_Hloc_phi 0.03900 15.00 6 4 5 15 m_ES_Vnonlocal_W 0.03500 13.46 8 5 6 8 m_XC_cal_potential 0.02400 9.23 2 6 7 11 betar_dot_Psi 0.02400 9.23 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.77 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.23 6 9 10 22 m_CD_softpart 0.00700 2.69 1 10 Total cputime of ( 7186 )-th iteration 0.26000 / 1558.961 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7187 187 2 2 ---- TOTAL ENERGY FOR 7187 -TH ITER= -78.605152316055 edel = -0.844955D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.040592732785 HA= 277.606829801468 XC= -23.848390121361 LO= -581.649744625904 NL= 17.370311058119 EW= 201.875248838838 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7188 187 2 3 ---- TOTAL ENERGY FOR 7188 -TH ITER= -78.605152403984 edel = -0.879299D-07 : SOLVER = SUBMAT + RMM3 KI= 30.040637367106 HA= 277.608758700729 XC= -23.848410362240 LO= -581.651737732421 NL= 17.370350784005 EW= 201.875248838838 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 7188) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03400 21.66 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02800 17.83 36 2 3 11 betar_dot_Psi 0.02300 14.65 10 3 4 8 m_XC_cal_potential 0.02200 14.01 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.92 2 5 6 10 modified_gram_schmidt 0.01200 7.64 2 6 7 22 m_CD_softpart 0.00700 4.46 1 7 8 12 energy_eigen_values 0.00500 3.18 2 8 9 23 m_CD_hardpart 0.00100 0.64 1 9 Total cputime of ( 7188 )-th iteration 0.15700 / 1559.378 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7189 187 2 4 ---- TOTAL ENERGY FOR 7189 -TH ITER= -78.605152469971 edel = -0.659863D-07 : SOLVER = SUBMAT + RMM3 KI= 30.040681002455 HA= 277.611255168829 XC= -23.848425695085 LO= -581.654285755117 NL= 17.370373970110 EW= 201.875248838838 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7190 187 2 5 ---- TOTAL ENERGY FOR 7190 -TH ITER= -78.605152516367 edel = -0.463960D-07 : SOLVER = SUBMAT + RMM3 KI= 30.040755333054 HA= 277.616136664101 XC= -23.848453404946 LO= -581.659268327132 NL= 17.370428379718 EW= 201.875248838838 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7191 187 2 6 ---- TOTAL ENERGY FOR 7191 -TH ITER= -78.605152518472 edel = -0.210493D-08 : SOLVER = SUBMAT + RMM3 KI= 30.040752947973 HA= 277.616072481220 XC= -23.848451354645 LO= -581.659204397958 NL= 17.370428966101 EW= 201.875248838838 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7192 187 2 7 ---- TOTAL ENERGY FOR 7192 -TH ITER= -78.605152518783 edel = -0.311516D-09 : SOLVER = SUBMAT + RMM3 KI= 30.040755065958 HA= 277.616105782883 XC= -23.848451686101 LO= -581.659244963516 NL= 17.370434443153 EW= 201.875248838838 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.3115D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.969098714725D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 7192 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.302873 5.395795 12.040727 0.000004 0.000000 0.000969 0.000969 !forc 2 11 9.880032 1.798598 33.477370 -0.000004 0.000000 -0.000969 0.000969 !forc 3 2 8.422907 5.395795 10.629312 -0.000055 0.000000 0.000770 0.000772 !forc 4 12 5.759997 1.798598 34.888785 0.000055 0.000000 -0.000770 0.000772 !forc 5 3 3.815795 1.798598 9.301793 0.000038 0.000000 0.000714 0.000715 !forc 6 13 10.367110 5.395795 36.216303 -0.000038 0.000000 -0.000714 0.000715 !forc 7 4 10.486877 1.798598 9.128541 -0.000047 0.000000 0.000701 0.000702 !forc 8 14 3.696027 5.395795 36.389556 0.000047 0.000000 -0.000701 0.000702 !forc 9 5 0.063732 1.798598 6.855141 -0.000006 0.000000 0.000561 0.000561 !forc 10 15 -0.139394 5.395795 38.685541 0.000006 0.000000 -0.000561 0.000561 STRESS TENSOR KI 0.0042564049 -0.0000000000 0.0000092347 -0.0000000000 0.0042758885 -0.0000000000 0.0000092347 -0.0000000000 0.0043286366 STRESS TENSOR G1 -0.0004226686 0.0000000000 -0.0000045231 0.0000000000 -0.0004209963 0.0000000000 -0.0000045231 0.0000000000 -0.0004327347 STRESS TENSOR G2 0.0002995319 -0.0000000000 0.0000029989 -0.0000000000 0.0002994499 -0.0000000000 0.0000029989 -0.0000000000 0.0003055966 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014408352 -0.0000000000 0.0000000000 -0.0000000000 -0.0014408352 0.0000000000 -0.0000000000 0.0000000000 -0.0014408352 STRESS TENSOR XC -0.0015639719 0.0000000000 -0.0000015242 0.0000000000 -0.0015623816 0.0000000000 -0.0000015242 0.0000000000 -0.0015679733 STRESS TENSOR LO -0.1200454513 -0.0000000000 0.0010790948 -0.0000000000 -0.1220005645 0.0000000000 0.0010790948 0.0000000000 0.1156207745 STRESS TENSOR HA 0.0579015326 0.0000000000 -0.0003567235 0.0000000000 0.0587174437 -0.0000000000 -0.0003567235 -0.0000000000 -0.0571928736 STRESS TENSOR NL 0.0052142067 0.0000000000 -0.0000528742 0.0000000000 0.0052187417 -0.0000000000 -0.0000528742 -0.0000000000 0.0051843304 STRESS TENSOR EW 0.0542346511 0.0000000000 -0.0006772214 0.0000000000 0.0553534887 -0.0000000000 -0.0006772214 -0.0000000000 -0.0663751207 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000026280 0.0000000000 -0.0000000139 0.0000000000 0.0000026164 0.0000000000 -0.0000000139 0.0000000000 -0.0000022260 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000026280 0.0000000000 -0.0000000139 0.0000000000 0.0000026164 0.0000000000 -0.0000000139 0.0000000000 -0.0000022260 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.30287310 5.39579534 12.04072690 0.3031784 0.7500000 0.2645453 !ion 2 8.42290727 5.39579534 10.62931159 0.5919662 0.7500000 0.2336961 !ion 3 3.81579505 1.79859845 9.30179337 0.2686988 0.2500000 0.2043857 !ion 4 10.48687729 1.79859845 9.12854065 0.7365447 0.2500000 0.2008133 !ion 5 0.06373232 1.79859845 6.85514093 0.0052685 0.2500000 0.1505305 !ion 6 6.99866358 1.79859845 6.18100492 0.4915607 0.2500000 0.1359687 !ion 7 0.00062477 5.39579534 4.20401708 0.0005337 0.7500000 0.0923137 !ion 8 7.14262220 5.39579534 3.60319303 0.5013567 0.7500000 0.0793690 !ion 9 3.37623995 5.39579534 1.29408487 0.2369382 0.7500000 0.0285335 !ion 10 10.89369549 5.39579534 1.28122087 0.7641619 0.7500000 0.0285125 !ion 11 9.88003154 1.79859845 33.47736953 0.6968216 0.2500000 0.7354547 !ion 12 5.75999738 1.79859845 34.88878484 0.4080338 0.2500000 0.7663039 !ion 13 10.36710959 5.39579534 36.21630306 0.7313012 0.7500000 0.7956143 !ion 14 3.69602735 5.39579534 36.38955578 0.2634553 0.7500000 0.7991867 !ion 15 -0.13939442 5.39579534 38.68554107 -0.0052685 0.7500000 0.8494695 !ion 16 7.18424107 5.39579534 39.33709151 0.5084393 0.7500000 0.8640313 !ion 17 -0.07628687 1.79859845 41.33666493 -0.0005337 0.2500000 0.9076863 !ion 18 7.04028244 1.79859845 41.91490340 0.4986433 0.2500000 0.9206310 !ion 19 10.80666470 1.79859845 44.22401155 0.7630618 0.2500000 0.9714665 !ion 20 3.28920916 1.79859845 44.23687556 0.2358381 0.2500000 0.9714875 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05559101 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.007751 0.018725 0.025724 0.072931 0.084258 0.100709 ik = 2 0.031666 0.044643 0.051272 0.100785 0.102139 0.131964 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.03500 8 2 3 13 m_ES_WF_in_Rspace(1) 0.03100 36 3 4 11 betar_dot_Psi 0.02300 10 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01500 2 6 7 10 modified_gram_schmidt 0.01100 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00600 2 9 10 23 m_CD_hardpart 0.00100 1 10 11 30 m_CD_wd_chgq 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303178 0.750000 0.264545 4.3029 5.3958 12.0407 1 1 1 !** 2 0.591966 0.750000 0.233696 8.4229 5.3958 10.6293 1 1 1 !** 3 0.268699 0.250000 0.204386 3.8158 1.7986 9.3018 1 1 1 !** 4 0.736545 0.250000 0.200813 10.4869 1.7986 9.1285 1 1 1 !** 5 0.005269 0.250000 0.150530 0.0637 1.7986 6.8551 1 1 1 !** 6 0.491561 0.250000 0.135969 6.9987 1.7986 6.1810 1 1 1 !** 7 0.000534 0.750000 0.092314 0.0006 5.3958 4.2040 1 1 1 !** 8 0.501357 0.750000 0.079369 7.1426 5.3958 3.6032 1 1 1 !** 9 0.236938 0.750000 0.028534 3.3762 5.3958 1.2941 1 1 1 !** 10 0.764162 0.750000 0.028513 10.8937 5.3958 1.2812 1 1 1 !** 11 0.696822 0.250000 0.735455 9.8800 1.7986 33.4774 1 1 1 !** 12 0.408034 0.250000 0.766304 5.7600 1.7986 34.8888 1 1 1 !** 13 0.731301 0.750000 0.795614 10.3671 5.3958 36.2163 1 1 1 !** 14 0.263455 0.750000 0.799187 3.6960 5.3958 36.3896 1 1 1 !** 15 -0.005269 0.750000 0.849470 -0.1394 5.3958 38.6855 1 1 1 !** 16 0.508439 0.750000 0.864031 7.1842 5.3958 39.3371 1 1 1 !** 17 -0.000534 0.250000 0.907686 -0.0763 1.7986 41.3367 1 1 1 !** 18 0.498643 0.250000 0.920631 7.0403 1.7986 41.9149 1 1 1 !** 19 0.763062 0.250000 0.971466 10.8067 1.7986 44.2240 1 1 1 !** 20 0.235838 0.250000 0.971487 3.2892 1.7986 44.2369 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2585667495 -0.0000000000 -0.0225855797 b_vector -0.0000000000 7.1943937861 -0.0000000000 c_vector -0.0756621025 0.0000000000 45.5406820073 -- stress tensor obtained from iteration_unit_cell 187 -- -0.0000026280 0.0000000000 -0.0000000139 0.0000000000 0.0000026164 0.0000000000 -0.0000000139 0.0000000000 -0.0000022260 -- current cps and pos -- 4.3028731028 5.3957953396 12.0407268977 0.3031783793 0.7500000000 0.2645453214 8.4229072667 5.3957953396 10.6293115866 0.5919661742 0.7500000000 0.2336961375 3.8157950531 1.7985984465 9.3017933697 0.2686987668 0.2500000000 0.2043856543 10.4868772922 1.7985984465 9.1285406489 0.7365446637 0.2500000000 0.2008133285 0.0637323180 1.7985984465 6.8551409335 0.0052685358 0.2500000000 0.1505304625 6.9986635768 1.7985984465 6.1810049202 0.4915607142 0.2500000000 0.1359686950 0.0006247667 5.3957953396 4.2040170806 0.0005336733 0.7500000000 0.0923137061 7.1426222023 5.3957953396 3.6031930308 0.5013566616 0.7500000000 0.0793689577 3.3762399495 5.3957953396 1.2940848740 0.2369381801 0.7500000000 0.0285335266 10.8936954883 5.3957953396 1.2812208657 0.7641618542 0.7500000000 0.0285125265 9.8800315442 1.7985984465 33.4773695299 0.6968216207 0.2500000000 0.7354546786 5.7599973803 1.7985984465 34.8887848411 0.4080338258 0.2500000000 0.7663038625 10.3671095938 5.3957953396 36.2163030580 0.7313012332 0.7500000000 0.7956143457 3.6960273547 5.3957953396 36.3895557788 0.2634553363 0.7500000000 0.7991866715 -0.1393944205 5.3957953396 38.6855410738 -0.0052685358 0.7500000000 0.8494695375 7.1842410701 5.3957953396 39.3370915074 0.5084392858 0.7500000000 0.8640313050 -0.0762868692 1.7985984465 41.3366649267 -0.0005336733 0.2500000000 0.9076862939 7.0402824447 1.7985984465 41.9149033968 0.4986433384 0.2500000000 0.9206310423 10.8066646975 1.7985984465 44.2240115537 0.7630618199 0.2500000000 0.9714664734 3.2892091586 1.7985984465 44.2368755620 0.2358381458 0.2500000000 0.9714874735 -- max. stress : 0.0000026280 -- -- force acting on the unit cell -- a_vector -0.0000374712 -0.0000000000 -0.0000001480 b_vector 0.0000000000 0.0000188235 0.0000000000 c_vector -0.0000004346 0.0000000000 -0.0001013741 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0017853804 0.0000000000 0.0001135722 b_vector -0.0000000000 -0.0009254814 0.0000000000 c_vector 0.0003396010 0.0000000000 -0.0086264246 max: 0.0086264246 -- new lattice -- a_vector 14.2603521299 -0.0000000000 -0.0224720075 b_vector -0.0000000000 7.1934683048 -0.0000000000 c_vector -0.0753225015 0.0000000000 45.5320555827 -- new cps and pos -- 4.3035042314 5.3951012286 12.0384792501 0.3031783793 0.7500000000 0.2645453214 8.4240435149 5.3951012286 10.6273628553 0.5919661742 0.7500000000 0.2336961375 3.8163441922 1.7983670762 9.3000607689 0.2686987668 0.2500000000 0.2043856543 10.4882605011 1.7983670762 9.1268919988 0.7365446637 0.2500000000 0.2008133285 0.0637928446 1.7983670762 6.8538429921 0.0052685358 0.2500000000 0.1505304625 6.9995873748 1.7983670762 6.1798878241 0.4915607142 0.2500000000 0.1359686950 0.0006570693 5.3951012286 4.2032208040 0.0005336733 0.7500000000 0.0923137061 7.1435442684 5.3951012286 3.6025653007 0.5013566616 0.7500000000 0.0793689577 3.3766726643 5.3951012286 1.2938656412 0.2369381801 0.7500000000 0.0285335266 10.8950694908 5.3951012286 1.2810616921 0.7641618542 0.7500000000 0.0285125265 9.8815253970 1.7983670762 33.4711043251 0.6968216207 0.2500000000 0.7354546786 5.7609861135 1.7983670762 34.8822207199 0.4080338258 0.2500000000 0.7663038625 10.3686854361 5.3951012286 36.2095228063 0.7313012332 0.7500000000 0.7956143457 3.6967691273 5.3951012286 36.3826915764 0.2634553363 0.7500000000 0.7991866715 -0.1391153461 5.3951012286 38.6782125905 -0.0052685358 0.7500000000 0.8494695375 7.1854422535 5.3951012286 39.3296957511 0.5084392858 0.7500000000 0.8640313050 -0.0759795708 1.7983670762 41.3288347787 -0.0005336733 0.2500000000 0.9076862939 7.0414853599 1.7983670762 41.9070182745 0.4986433384 0.2500000000 0.9206310423 10.8083569641 1.7983670762 44.2157179340 0.7630618199 0.2500000000 0.9714664734 3.2899601375 1.7983670762 44.2285218832 0.2358381458 0.2500000000 0.9714874735 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4406 0.0000 0.0002 14.2604 -0.0000 -0.0753 0.0000 0.8735 0.0000 -0.0000 7.1935 0.0000 0.0007 -0.0000 0.1380 -0.0225 -0.0000 45.5321 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.26037 a2= 7.19347 a3= 45.53212 a.u. a = 90.00000 b = 90.18507 g = 90.00000 deg. axis angle 19.26357 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4406 0.0000 0.0002 14.2604 -0.0000 -0.0753 0.0000 0.8735 0.0000 -0.0000 7.1935 0.0000 0.0007 -0.0000 0.1380 -0.0225 -0.0000 45.5321 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.303504231 5.395101229 12.038479250 0.000000000 2 8.424043515 5.395101229 10.627362855 0.000000000 3 3.816344192 1.798367076 9.300060769 0.000000000 4 10.488260501 1.798367076 9.126891999 0.000000000 5 0.063792845 1.798367076 6.853842992 0.000000000 6 6.999587375 1.798367076 6.179887824 0.000000000 7 0.000657069 5.395101229 4.203220804 0.000000000 8 7.143544268 5.395101229 3.602565301 0.000000000 9 3.376672664 5.395101229 1.293865641 0.000000000 10 10.895069491 5.395101229 1.281061692 0.000000000 11 9.881525397 1.798367076 33.471104325 0.000000000 12 5.760986113 1.798367076 34.882220720 0.000000000 13 10.368685436 5.395101229 36.209522806 0.000000000 14 3.696769127 5.395101229 36.382691576 0.000000000 15 -0.139115346 5.395101229 38.678212591 0.000000000 16 7.185442254 5.395101229 39.329695751 0.000000000 17 -0.075979571 1.798367076 41.328834779 0.000000000 18 7.041485360 1.798367076 41.907018275 0.000000000 19 10.808356964 1.798367076 44.215717934 0.000000000 20 3.289960138 1.798367076 44.228521883 0.000000000 === Symmetrized internal coordinates === 1 0.303178379 0.750000000 0.264545321 2 0.591966174 0.750000000 0.233696138 3 0.268698767 0.250000000 0.204385654 4 0.736544664 0.250000000 0.200813329 5 0.005268536 0.250000000 0.150530463 6 0.491560714 0.250000000 0.135968695 7 0.000533673 0.750000000 0.092313706 8 0.501356662 0.750000000 0.079368958 9 0.236938180 0.750000000 0.028533527 10 0.764161854 0.750000000 0.028512527 11 0.696821621 0.250000000 0.735454679 12 0.408033826 0.250000000 0.766303862 13 0.731301233 0.750000000 0.795614346 14 0.263455336 0.750000000 0.799186671 15 -0.005268536 0.750000000 0.849469537 16 0.508439286 0.750000000 0.864031305 17 -0.000533673 0.250000000 0.907686294 18 0.498643338 0.250000000 0.920631042 19 0.763061820 0.250000000 0.971466473 20 0.235838146 0.250000000 0.971487473 === Lattice parameters === a ,b ,c = 14.26036984 7.19346830 45.53211788 Bohr alpha,beta,gamma = 90.00000000 90.18507164 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 3.5967 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 3.5967 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 58 KNXP,KNYP,KNZP = 19 10 58 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 58 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5061 40401 40401 !pwBS kgp_reduced = 40401 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40401 !kgp = 40401 !kgp_reduced = 40401 !|| ista_kngp, iend_kngp = 1, 2021, mp_kngp = 2021, kngp = 40401 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 788 n_rGpv = 19 10 58 mmdim = 38 20 116 !pwBS: g_list size = 38 20 116 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 165413440 182567168 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 183937664 169972160 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1100 -0.3275 0.0688 -0.2500 -0.3750 0.5000 0.5000 2 -0.1100 -0.1092 0.0688 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5072 5072 6231 !# JJT(=sum(iba)) = 10094 MEAN GRV = 3.99977295 !# pwbs kg_gamma = 0 ! iba( 1) = 5022, nbase( 5022, 1) = 6231 ! iba( 2) = 5072, nbase( 5072, 2) = 5727 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2021, mp_kgpm = 2021, kgpm = 40401 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5022 <> !|| ik = 2 iba( 2) = 5072 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002044207931 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2044207931D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40401 newldg = 13399 Ewald sum = 0.201818106193D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 14 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.85600 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 13 m_ES_WF_in_Rspace(1) 0.03600 42 3 4 15 m_ES_Vnonlocal_W 0.03500 8 4 5 11 betar_dot_Psi 0.02900 12 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 16 evolve_WFs_in_subspace 0.01500 2 8 9 10 modified_gram_schmidt 0.01300 4 9 10 4 m_PP_local_part 0.01300 1 10 11 12 energy_eigen_values 0.01200 4 11 12 22 m_CD_softpart 0.00700 1 12 13 23 m_CD_hardpart 0.00100 1 13 14 30 m_CD_wd_chgq 0.00100 1 14 <> ---- iteration(total, unitcell, ionic, elelctronic) = 7193 188 1 1 ---- TOTAL ENERGY FOR 7193 -TH ITER= -48.629498802514 edel = 0.299757D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.612050154907 HA= 212.901053254500 XC= -21.933732012933 LO= -510.776507767027 NL= 17.749531374613 EW= 201.818106193426 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 796, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 7193) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.31 6 1 2 17 decide_correction_vector 0.05600 21.54 6 2 3 15 m_ES_Vnonlocal_W 0.04200 16.15 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04100 15.77 54 4 5 20 prepare_Hloc_phi 0.03900 15.00 6 5 6 11 betar_dot_Psi 0.03100 11.92 10 6 7 8 m_XC_cal_potential 0.02400 9.23 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.38 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.69 6 9 10 22 m_CD_softpart 0.00700 2.69 1 10 Total cputime of ( 7193 )-th iteration 0.26000 / 1561.335 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7194 188 1 2 ---- TOTAL ENERGY FOR 7194 -TH ITER= -75.847055901055 edel = -0.272176D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.929250589854 HA= 295.678430737400 XC= -24.227638597218 LO= -602.870873848195 NL= 20.825669023679 EW= 201.818106193426 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 42, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7195 188 1 3 ---- TOTAL ENERGY FOR 7195 -TH ITER= -77.523421215364 edel = -0.167637D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.851854964348 HA= 296.199318464533 XC= -24.379925622394 LO= -602.634462627989 NL= 19.621687412711 EW= 201.818106193426 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7196 188 1 4 ---- TOTAL ENERGY FOR 7196 -TH ITER= -78.154349581128 edel = -0.630928D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.272025974264 HA= 291.396973394721 XC= -24.279903064839 LO= -597.259054974699 NL= 18.897502895998 EW= 201.818106193426 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7197 188 1 5 ---- TOTAL ENERGY FOR 7197 -TH ITER= -78.438926745945 edel = -0.284577D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.369380576047 HA= 287.421818119172 XC= -23.971198759007 LO= -591.755062360148 NL= 17.678029484564 EW= 201.818106193426 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7198 188 1 6 ---- TOTAL ENERGY FOR 7198 -TH ITER= -78.471964429422 edel = -0.330377D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.325411350667 HA= 286.742531871641 XC= -23.956339224879 LO= -590.999390710763 NL= 17.597716090486 EW= 201.818106193426 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 7198) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06600 24.09 6 1 2 17 decide_correction_vector 0.06000 21.90 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04500 16.42 54 3 4 15 m_ES_Vnonlocal_W 0.04300 15.69 8 4 5 20 prepare_Hloc_phi 0.04000 14.60 6 5 6 11 betar_dot_Psi 0.03000 10.95 10 6 7 8 m_XC_cal_potential 0.02400 8.76 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.11 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.38 6 9 10 22 m_CD_softpart 0.00700 2.55 1 10 Total cputime of ( 7198 )-th iteration 0.27400 / 1562.654 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7199 188 1 7 ---- TOTAL ENERGY FOR 7199 -TH ITER= -78.513860666004 edel = -0.418962D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.314040156115 HA= 285.265108889005 XC= -23.952342908209 LO= -589.445989803438 NL= 17.487216807097 EW= 201.818106193426 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 7199) >> no id subroutine name time(sec) r(%) count no(2) 1 17 decide_correction_vector 0.05600 21.46 6 1 2 21 evolve_WFs_in_subspace 0.05600 21.46 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 16.86 54 3 4 15 m_ES_Vnonlocal_W 0.04200 16.09 8 4 5 20 prepare_Hloc_phi 0.04000 15.33 6 5 6 11 betar_dot_Psi 0.03100 11.88 10 6 7 8 m_XC_cal_potential 0.02400 9.20 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.36 2 8 9 22 m_CD_softpart 0.00800 3.07 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.68 6 10 Total cputime of ( 7199 )-th iteration 0.26100 / 1562.915 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7200 188 1 8 ---- TOTAL ENERGY FOR 7200 -TH ITER= -78.531170449275 edel = -0.173098D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.264976462297 HA= 284.537278870994 XC= -23.934579073874 LO= -588.661360987541 NL= 17.444408085422 EW= 201.818106193426 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 318, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7201 188 1 9 ---- TOTAL ENERGY FOR 7201 -TH ITER= -78.580984616079 edel = -0.498142D-01 : SOLVER = SUBMAT + RMM3 KI= 30.154543390852 HA= 281.225855820183 XC= -23.894033196854 LO= -585.293838198258 NL= 17.408381374572 EW= 201.818106193426 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1148, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 7201) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03900 24.53 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03100 19.50 36 2 3 11 betar_dot_Psi 0.03100 19.50 10 3 4 8 m_XC_cal_potential 0.02300 14.47 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.81 2 5 6 22 m_CD_softpart 0.00700 4.40 1 6 7 12 energy_eigen_values 0.00500 3.14 2 7 8 10 modified_gram_schmidt 0.00200 1.26 2 8 9 25 m_CD_mix_pulay 0.00100 0.63 1 9 Total cputime of ( 7201 )-th iteration 0.15900 / 1563.335 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7202 188 1 10 ---- TOTAL ENERGY FOR 7202 -TH ITER= -78.591375751844 edel = -0.103911D-01 : SOLVER = SUBMAT + RMM3 KI= 30.108847370050 HA= 279.845498730153 XC= -23.877595571346 LO= -583.880085230895 NL= 17.393852756767 EW= 201.818106193426 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7203 188 1 11 ---- TOTAL ENERGY FOR 7203 -TH ITER= -78.589263284528 edel = 0.211247D-02 : SOLVER = SUBMAT + RMM3 KI= 30.145291316309 HA= 280.749635975412 XC= -23.890009220282 LO= -584.828692105349 NL= 17.416404555954 EW= 201.818106193426 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1716, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7204 188 1 12 ---- TOTAL ENERGY FOR 7204 -TH ITER= -78.590721741106 edel = -0.145846D-02 : SOLVER = SUBMAT + RMM3 KI= 30.149446504526 HA= 280.339433370532 XC= -23.890128843185 LO= -584.426597095541 NL= 17.419018129137 EW= 201.818106193426 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2721, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7205 188 1 13 ---- TOTAL ENERGY FOR 7205 -TH ITER= -78.600277618465 edel = -0.955588D-02 : SOLVER = SUBMAT + RMM3 KI= 30.113265784865 HA= 279.168924466878 XC= -23.876519519692 LO= -583.230055621823 NL= 17.406001077880 EW= 201.818106193426 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4054, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7206 188 1 14 ---- TOTAL ENERGY FOR 7206 -TH ITER= -78.604038409746 edel = -0.376079D-02 : SOLVER = SUBMAT + RMM3 KI= 30.082057746372 HA= 278.046774122451 XC= -23.863360798218 LO= -582.078191306870 NL= 17.390575633093 EW= 201.818106193426 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3829, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7207 188 1 15 ---- TOTAL ENERGY FOR 7207 -TH ITER= -78.604529724920 edel = -0.491315D-03 : SOLVER = SUBMAT + RMM3 KI= 30.040214216406 HA= 277.187907249275 XC= -23.847784946244 LO= -581.165254193682 NL= 17.362281755899 EW= 201.818106193426 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2652, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7208 188 1 16 ---- TOTAL ENERGY FOR 7208 -TH ITER= -78.604547572526 edel = -0.178476D-04 : SOLVER = SUBMAT + RMM3 KI= 30.035041546286 HA= 277.152051996971 XC= -23.846191682295 LO= -581.129705804357 NL= 17.366150177443 EW= 201.818106193426 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 17, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7209 188 1 17 ---- TOTAL ENERGY FOR 7209 -TH ITER= -78.605100154449 edel = -0.552582D-03 : SOLVER = SUBMAT + RMM3 KI= 30.045574941992 HA= 277.588465510903 XC= -23.850625625482 LO= -581.577474904793 NL= 17.370853729504 EW= 201.818106193426 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7210 188 1 18 ---- TOTAL ENERGY FOR 7210 -TH ITER= -78.605036471564 edel = 0.636829D-04 : SOLVER = SUBMAT + RMM3 KI= 30.049018879742 HA= 277.762609018247 XC= -23.851893843205 LO= -581.756396968071 NL= 17.373520248297 EW= 201.818106193426 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7211 188 1 19 ---- TOTAL ENERGY FOR 7211 -TH ITER= -78.605102552534 edel = -0.660810D-04 : SOLVER = SUBMAT + RMM3 KI= 30.045872928448 HA= 277.683887380845 XC= -23.850554408789 LO= -581.674503383824 NL= 17.372088737360 EW= 201.818106193426 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7212 188 1 20 ---- TOTAL ENERGY FOR 7212 -TH ITER= -78.605127954457 edel = -0.254019D-04 : SOLVER = SUBMAT + RMM3 KI= 30.044455162343 HA= 277.622861463806 XC= -23.849962913299 LO= -581.612254999763 NL= 17.371667139030 EW= 201.818106193426 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7213 188 1 21 ---- TOTAL ENERGY FOR 7213 -TH ITER= -78.605134919062 edel = -0.696460D-05 : SOLVER = SUBMAT + RMM3 KI= 30.043456111302 HA= 277.583278922316 XC= -23.849574649310 LO= -581.571571480025 NL= 17.371169983228 EW= 201.818106193426 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7214 188 1 22 ---- TOTAL ENERGY FOR 7214 -TH ITER= -78.605136447139 edel = -0.152808D-05 : SOLVER = SUBMAT + RMM3 KI= 30.043086609727 HA= 277.559428032567 XC= -23.849410828497 LO= -581.547429768383 NL= 17.371083314021 EW= 201.818106193426 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7215 188 1 23 ---- TOTAL ENERGY FOR 7215 -TH ITER= -78.605136817791 edel = -0.370652D-06 : SOLVER = SUBMAT + RMM3 KI= 30.042884419381 HA= 277.551689079150 XC= -23.849332584161 LO= -581.539436721683 NL= 17.370952796096 EW= 201.818106193426 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7216 188 1 24 ---- TOTAL ENERGY FOR 7216 -TH ITER= -78.605136990193 edel = -0.172402D-06 : SOLVER = SUBMAT + RMM3 KI= 30.042875640649 HA= 277.551518673836 XC= -23.849333744531 LO= -581.539245496989 NL= 17.370941743415 EW= 201.818106193426 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7217 188 1 25 ---- TOTAL ENERGY FOR 7217 -TH ITER= -78.605137148107 edel = -0.157914D-06 : SOLVER = SUBMAT + RMM3 KI= 30.042832302578 HA= 277.551071706023 XC= -23.849316456311 LO= -581.538758730439 NL= 17.370927836615 EW= 201.818106193426 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7218 188 1 26 ---- TOTAL ENERGY FOR 7218 -TH ITER= -78.605137423251 edel = -0.275144D-06 : SOLVER = SUBMAT + RMM3 KI= 30.043050045546 HA= 277.561437921787 XC= -23.849397929088 LO= -581.549370836155 NL= 17.371037181231 EW= 201.818106193426 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7219 188 1 27 ---- TOTAL ENERGY FOR 7219 -TH ITER= -78.605137471310 edel = -0.480584D-07 : SOLVER = SUBMAT + RMM3 KI= 30.043040383415 HA= 277.560941305796 XC= -23.849393397516 LO= -581.548852567591 NL= 17.371020611160 EW= 201.818106193426 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7220 188 1 28 ---- TOTAL ENERGY FOR 7220 -TH ITER= -78.605137494430 edel = -0.231207D-07 : SOLVER = SUBMAT + RMM3 KI= 30.043025710198 HA= 277.561045117446 XC= -23.849387922822 LO= -581.548935592266 NL= 17.371008999587 EW= 201.818106193426 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7221 188 1 29 ---- TOTAL ENERGY FOR 7221 -TH ITER= -78.605137514856 edel = -0.204254D-07 : SOLVER = SUBMAT + RMM3 KI= 30.043012425677 HA= 277.561078913013 XC= -23.849381864413 LO= -581.548954149545 NL= 17.371000966986 EW= 201.818106193426 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7222 188 1 30 ---- TOTAL ENERGY FOR 7222 -TH ITER= -78.605137519044 edel = -0.418808D-08 : SOLVER = SUBMAT + RMM3 KI= 30.043007981286 HA= 277.560763699612 XC= -23.849379789398 LO= -581.548633115309 NL= 17.370997511338 EW= 201.818106193426 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7223 188 1 31 ---- TOTAL ENERGY FOR 7223 -TH ITER= -78.605137524114 edel = -0.507032D-08 : SOLVER = SUBMAT + RMM3 KI= 30.043007532927 HA= 277.560647674762 XC= -23.849378838632 LO= -581.548513730056 NL= 17.370993643458 EW= 201.818106193426 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7224 188 1 32 ---- TOTAL ENERGY FOR 7224 -TH ITER= -78.605137530938 edel = -0.682336D-08 : SOLVER = SUBMAT + RMM3 KI= 30.043009333782 HA= 277.560682325366 XC= -23.849379334596 LO= -581.548549149202 NL= 17.370993100286 EW= 201.818106193426 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7225 188 1 33 ---- TOTAL ENERGY FOR 7225 -TH ITER= -78.605137533228 edel = -0.228989D-08 : SOLVER = SUBMAT + RMM3 KI= 30.043011589522 HA= 277.560572748920 XC= -23.849379144085 LO= -581.548439088824 NL= 17.370990167813 EW= 201.818106193426 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7226 188 1 34 ---- TOTAL ENERGY FOR 7226 -TH ITER= -78.605137536084 edel = -0.285610D-08 : SOLVER = SUBMAT + RMM3 KI= 30.043009178542 HA= 277.560512740670 XC= -23.849378081342 LO= -581.548375662102 NL= 17.370988094722 EW= 201.818106193426 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7227 188 1 35 ---- TOTAL ENERGY FOR 7227 -TH ITER= -78.605137536682 edel = -0.598561D-09 : SOLVER = SUBMAT + RMM3 KI= 30.043007938457 HA= 277.560503373651 XC= -23.849377494392 LO= -581.548364401469 NL= 17.370986853645 EW= 201.818106193426 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.5986D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.101999669582D-02 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 7227 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.303504 5.395101 12.038479 0.000045 0.000000 0.001019 0.001020 !forc 2 11 9.881525 1.798367 33.471104 -0.000045 0.000000 -0.001019 0.001020 !forc 3 2 8.424044 5.395101 10.627363 -0.000103 0.000000 0.000809 0.000815 !forc 4 12 5.760986 1.798367 34.882221 0.000103 0.000000 -0.000809 0.000815 !forc 5 4 10.488261 1.798367 9.126892 -0.000018 0.000000 0.000709 0.000710 !forc 6 14 3.696769 5.395101 36.382692 0.000018 0.000000 -0.000709 0.000710 !forc 7 13 10.368685 5.395101 36.209523 -0.000018 0.000000 -0.000686 0.000686 !forc 8 3 3.816344 1.798367 9.300061 0.000018 0.000000 0.000686 0.000686 !forc 9 5 0.063793 1.798367 6.853843 -0.000001 0.000000 0.000619 0.000619 !forc 10 15 -0.139115 5.395101 38.678213 0.000001 0.000000 -0.000619 0.000619 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 40401 newldg = 13399 Ewald sum = 0.201621687365D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 7227) >> no id subroutine name time(sec) r(%) count no(2) 1 8 m_XC_cal_potential 0.04100 18.55 3 1 2 15 m_ES_Vnonlocal_W 0.04000 18.10 8 2 3 11 betar_dot_Psi 0.03800 17.19 12 3 4 13 m_ES_WF_in_Rspace(1) 0.03000 13.57 42 4 5 26 m_Force_term_drv_of_flmt 0.01600 7.24 1 5 6 16 evolve_WFs_in_subspace 0.01300 5.88 2 6 7 12 energy_eigen_values 0.01100 4.98 4 7 8 10 modified_gram_schmidt 0.00800 3.62 4 8 9 22 m_CD_softpart 0.00700 3.17 1 9 10 14 m_ES_sort_eigen_values 0.00200 0.90 1 10 Total cputime of ( 7227 )-th iteration 0.22100 / 1567.556 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7228 188 2 1 ---- TOTAL ENERGY FOR 7228 -TH ITER= -78.605161510420 edel = -0.239737D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.039810368935 HA= 277.366848927471 XC= -23.848060339987 LO= -581.155366630352 NL= 17.369918798100 EW= 201.621687365413 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 7228) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.31 6 1 2 17 decide_correction_vector 0.05700 21.92 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.15 54 3 4 15 m_ES_Vnonlocal_W 0.04100 15.77 8 4 5 20 prepare_Hloc_phi 0.04000 15.38 6 5 6 11 betar_dot_Psi 0.03100 11.92 10 6 7 8 m_XC_cal_potential 0.02400 9.23 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.00 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.69 6 9 10 22 m_CD_softpart 0.00700 2.69 1 10 Total cputime of ( 7228 )-th iteration 0.26000 / 1567.816 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7229 188 2 2 ---- TOTAL ENERGY FOR 7229 -TH ITER= -78.605161583253 edel = -0.728338D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.039698723984 HA= 277.357589520076 XC= -23.848024216153 LO= -581.146151467651 NL= 17.370038491077 EW= 201.621687365413 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7230 188 2 3 ---- TOTAL ENERGY FOR 7230 -TH ITER= -78.605161670428 edel = -0.871742D-07 : SOLVER = SUBMAT + RMM3 KI= 30.039746599412 HA= 277.359556254565 XC= -23.848045678903 LO= -581.148185738802 NL= 17.370079527886 EW= 201.621687365413 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 7230) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.16 8 1 2 11 betar_dot_Psi 0.03000 18.87 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 17.61 36 3 4 8 m_XC_cal_potential 0.02300 14.47 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.18 2 5 6 22 m_CD_softpart 0.00700 4.40 1 6 7 12 energy_eigen_values 0.00600 3.77 2 7 8 10 modified_gram_schmidt 0.00200 1.26 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 10 25 m_CD_mix_pulay 0.00100 0.63 1 10 Total cputime of ( 7230 )-th iteration 0.15900 / 1568.239 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7231 188 2 4 ---- TOTAL ENERGY FOR 7231 -TH ITER= -78.605161736154 edel = -0.657259D-07 : SOLVER = SUBMAT + RMM3 KI= 30.039793007978 HA= 277.362100278125 XC= -23.848062119023 LO= -581.150783239461 NL= 17.370102970814 EW= 201.621687365413 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7232 188 2 5 ---- TOTAL ENERGY FOR 7232 -TH ITER= -78.605161781217 edel = -0.450635D-07 : SOLVER = SUBMAT + RMM3 KI= 30.039866619015 HA= 277.366932579272 XC= -23.848089624118 LO= -581.155715634873 NL= 17.370156914074 EW= 201.621687365413 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7233 188 2 6 ---- TOTAL ENERGY FOR 7233 -TH ITER= -78.605161783230 edel = -0.201233D-08 : SOLVER = SUBMAT + RMM3 KI= 30.039865591487 HA= 277.366900170120 XC= -23.848088199131 LO= -581.155684807859 NL= 17.370158096739 EW= 201.621687365413 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7234 188 2 7 ---- TOTAL ENERGY FOR 7234 -TH ITER= -78.605161783484 edel = -0.254474D-09 : SOLVER = SUBMAT + RMM3 KI= 30.039869676232 HA= 277.366972685646 XC= -23.848089095294 LO= -581.155765715676 NL= 17.370163300195 EW= 201.621687365413 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.2545D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.950028431093D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 7234 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.303663 5.395101 12.042046 0.000000 0.000000 0.000950 0.000950 !forc 2 11 9.881366 1.798367 33.467538 -0.000000 0.000000 -0.000950 0.000950 !forc 3 2 8.423682 5.395101 10.630194 -0.000052 0.000000 0.000763 0.000764 !forc 4 12 5.761348 1.798367 34.879390 0.000052 0.000000 -0.000763 0.000764 !forc 5 3 3.816406 1.798367 9.302462 0.000040 0.000000 0.000713 0.000715 !forc 6 13 10.368624 5.395101 36.207121 -0.000040 0.000000 -0.000713 0.000715 !forc 7 4 10.488198 1.798367 9.129375 -0.000045 0.000000 0.000686 0.000688 !forc 8 14 3.696831 5.395101 36.380209 0.000045 0.000000 -0.000686 0.000688 !forc 9 5 0.063790 1.798367 6.856011 -0.000010 0.000000 0.000554 0.000554 !forc 10 15 -0.139112 5.395101 38.676045 0.000010 0.000000 -0.000554 0.000554 STRESS TENSOR KI 0.0042568043 0.0000000000 0.0000092240 0.0000000000 0.0042770116 0.0000000000 0.0000092240 0.0000000000 0.0043292155 STRESS TENSOR G1 -0.0004227516 -0.0000000000 -0.0000045246 -0.0000000000 -0.0004210830 -0.0000000000 -0.0000045246 -0.0000000000 -0.0004328088 STRESS TENSOR G2 0.0002995897 0.0000000000 0.0000029998 0.0000000000 0.0002995100 0.0000000000 0.0000029998 0.0000000000 0.0003056477 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014410883 -0.0000000000 0.0000000000 -0.0000000000 -0.0014410883 -0.0000000000 0.0000000000 -0.0000000000 -0.0014410883 STRESS TENSOR XC -0.0015642502 -0.0000000000 -0.0000015247 -0.0000000000 -0.0015626613 -0.0000000000 -0.0000015247 -0.0000000000 -0.0015682494 STRESS TENSOR LO -0.1199586374 -0.0000000000 0.0010773835 -0.0000000000 -0.1219166161 -0.0000000000 0.0010773835 -0.0000000000 0.1155333940 STRESS TENSOR HA 0.0578585812 0.0000000000 -0.0003557854 0.0000000000 0.0586756252 0.0000000000 -0.0003557854 0.0000000000 -0.0571499103 STRESS TENSOR NL 0.0052150398 0.0000000000 -0.0000529267 0.0000000000 0.0052197194 0.0000000000 -0.0000529267 0.0000000000 0.0051852731 STRESS TENSOR EW 0.0541894413 0.0000000000 -0.0006764043 0.0000000000 0.0553098018 0.0000000000 -0.0006764043 0.0000000000 -0.0663321767 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000030210 0.0000000000 -0.0000000336 0.0000000000 0.0000028806 -0.0000000000 -0.0000000336 -0.0000000000 -0.0000024538 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000030210 0.0000000000 -0.0000000336 0.0000000000 0.0000028806 -0.0000000000 -0.0000000336 -0.0000000000 -0.0000024538 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.30366328 5.39510123 12.04204569 0.3031899 0.7500000 0.2646237 !ion 2 8.42368151 5.39510123 10.63019357 0.5919411 0.7500000 0.2337583 !ion 3 3.81640555 1.79836708 9.30246234 0.2687033 0.2500000 0.2044384 !ion 4 10.48819833 1.79836708 9.12937482 0.7365406 0.2500000 0.2008679 !ion 5 0.06378995 1.79836708 6.85601087 0.0052686 0.2500000 0.1505781 !ion 6 6.99960751 1.79836708 6.18176707 0.4915623 0.2500000 0.1360100 !ion 7 0.00058485 5.39510123 4.20424597 0.0005287 0.7500000 0.0923362 !ion 8 7.14358322 5.39510123 3.60336777 0.5013595 0.7500000 0.0793866 !ion 9 3.37676851 5.39510123 1.29450518 0.2369450 0.7500000 0.0285476 !ion 10 10.89501819 5.39510123 1.28153161 0.7641583 0.7500000 0.0285228 !ion 11 9.88136634 1.79836708 33.46753788 0.6968101 0.2500000 0.7353763 !ion 12 5.76134812 1.79836708 34.87939001 0.4080589 0.2500000 0.7662417 !ion 13 10.36862408 5.39510123 36.20712124 0.7312967 0.7500000 0.7955616 !ion 14 3.69683130 5.39510123 36.38020876 0.2634594 0.7500000 0.7991321 !ion 15 -0.13911245 5.39510123 38.67604472 -0.0052686 0.7500000 0.8494219 !ion 16 7.18542212 5.39510123 39.32781650 0.5084377 0.7500000 0.8639900 !ion 17 -0.07590735 1.79836708 41.32780961 -0.0005287 0.2500000 0.9076638 !ion 18 7.04144641 1.79836708 41.90621580 0.4986405 0.2500000 0.9206134 !ion 19 10.80826112 1.79836708 44.21507839 0.7630550 0.2500000 0.9714524 !ion 20 3.29001144 1.79836708 44.22805197 0.2358417 0.2500000 0.9714772 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05545190 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.007791 0.018765 0.025761 0.072979 0.084302 0.100750 ik = 2 0.031706 0.044681 0.051313 0.100854 0.102215 0.132033 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.04000 8 2 3 11 betar_dot_Psi 0.03200 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02700 36 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01300 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00500 2 8 9 10 modified_gram_schmidt 0.00200 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 30 m_CD_wd_chgq 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303190 0.750000 0.264624 4.3037 5.3951 12.0420 1 1 1 !** 2 0.591941 0.750000 0.233758 8.4237 5.3951 10.6302 1 1 1 !** 3 0.268703 0.250000 0.204438 3.8164 1.7984 9.3025 1 1 1 !** 4 0.736541 0.250000 0.200868 10.4882 1.7984 9.1294 1 1 1 !** 5 0.005269 0.250000 0.150578 0.0638 1.7984 6.8560 1 1 1 !** 6 0.491562 0.250000 0.136010 6.9996 1.7984 6.1818 1 1 1 !** 7 0.000529 0.750000 0.092336 0.0006 5.3951 4.2042 1 1 1 !** 8 0.501359 0.750000 0.079387 7.1436 5.3951 3.6034 1 1 1 !** 9 0.236945 0.750000 0.028548 3.3768 5.3951 1.2945 1 1 1 !** 10 0.764158 0.750000 0.028523 10.8950 5.3951 1.2815 1 1 1 !** 11 0.696810 0.250000 0.735376 9.8814 1.7984 33.4675 1 1 1 !** 12 0.408059 0.250000 0.766242 5.7613 1.7984 34.8794 1 1 1 !** 13 0.731297 0.750000 0.795562 10.3686 5.3951 36.2071 1 1 1 !** 14 0.263459 0.750000 0.799132 3.6968 5.3951 36.3802 1 1 1 !** 15 -0.005269 0.750000 0.849422 -0.1391 5.3951 38.6760 1 1 1 !** 16 0.508438 0.750000 0.863990 7.1854 5.3951 39.3278 1 1 1 !** 17 -0.000529 0.250000 0.907664 -0.0759 1.7984 41.3278 1 1 1 !** 18 0.498641 0.250000 0.920613 7.0414 1.7984 41.9062 1 1 1 !** 19 0.763055 0.250000 0.971452 10.8083 1.7984 44.2151 1 1 1 !** 20 0.235842 0.250000 0.971477 3.2900 1.7984 44.2281 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2603521299 -0.0000000000 -0.0224720075 b_vector -0.0000000000 7.1934683048 -0.0000000000 c_vector -0.0753225015 0.0000000000 45.5320555827 -- stress tensor obtained from iteration_unit_cell 188 -- -0.0000030210 0.0000000000 -0.0000000336 0.0000000000 0.0000028806 -0.0000000000 -0.0000000336 -0.0000000000 -0.0000024538 -- current cps and pos -- 4.3036632835 5.3951012286 12.0420456937 0.3031899465 0.7500000000 0.2646236553 8.4236815069 5.3951012286 10.6301935667 0.5919411169 0.7500000000 0.2337582948 3.8164055525 1.7983670762 9.3024623369 0.2687033482 0.2500000000 0.2044384011 10.4881983294 1.7983670762 9.1293748195 0.7365405919 0.2500000000 0.2008678556 0.0637899476 1.7983670762 6.8560108652 0.0052685841 0.2500000000 0.1505780746 6.9996075111 1.7983670762 6.1817670739 0.4915623442 0.2500000000 0.1360099690 0.0005848511 5.3951012286 4.2042459749 0.0005287279 0.7500000000 0.0923362190 7.1435832184 5.3951012286 3.6033677719 0.5013594860 0.7500000000 0.0793865834 3.3767685061 5.3951012286 1.2945051839 0.2369449751 0.7500000000 0.0285475759 10.8950181913 5.3951012286 1.2815316095 0.7641583114 0.7500000000 0.0285228454 9.8813663448 1.7983670762 33.4675378815 0.6968100535 0.2500000000 0.7353763447 5.7613481214 1.7983670762 34.8793900085 0.4080588831 0.2500000000 0.7662417052 10.3686240758 5.3951012286 36.2071212384 0.7312966518 0.7500000000 0.7955615989 3.6968312990 5.3951012286 36.3802087558 0.2634594081 0.7500000000 0.7991321444 -0.1391124491 5.3951012286 38.6760447175 -0.0052685841 0.7500000000 0.8494219254 7.1854221173 5.3951012286 39.3278165014 0.5084376558 0.7500000000 0.8639900310 -0.0759073526 1.7983670762 41.3278096078 -0.0005287279 0.2500000000 0.9076637810 7.0414464100 1.7983670762 41.9062158033 0.4986405140 0.2500000000 0.9206134166 10.8082611223 1.7983670762 44.2150783914 0.7630550249 0.2500000000 0.9714524241 3.2900114371 1.7983670762 44.2280519657 0.2358416886 0.2500000000 0.9714771546 -- max. stress : 0.0000030210 -- -- force acting on the unit cell -- a_vector -0.0000430799 -0.0000000000 -0.0000004243 b_vector 0.0000000000 0.0000207217 0.0000000000 c_vector -0.0000013034 0.0000000000 -0.0001117246 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0019575991 0.0000000000 0.0001243898 b_vector -0.0000000000 -0.0010157043 0.0000000000 c_vector 0.0003719042 0.0000000000 -0.0094684322 max: 0.0094684322 -- new lattice -- a_vector 14.2623097290 -0.0000000000 -0.0223476176 b_vector -0.0000000000 7.1924526005 -0.0000000000 c_vector -0.0749505974 0.0000000000 45.5225871505 -- new cps and pos -- 4.3043552225 5.3943394503 12.0395778363 0.3031899465 0.7500000000 0.2646236553 8.4249272260 5.3943394503 10.6280538736 0.5919411169 0.7500000000 0.2337582948 3.8170075974 1.7981131501 9.3005600497 0.2687033482 0.2500000000 0.2044384011 10.4897148842 1.7981131501 9.1275645340 0.7365405919 0.2500000000 0.2008678556 0.0638562620 1.7981131501 6.8545857823 0.0052685841 0.2500000000 0.1505780746 7.0006203757 1.7981131501 6.1805404181 0.4915623442 0.2500000000 0.1360099690 0.0006202264 5.3943394503 4.2033717614 0.0005287279 0.7500000000 0.0923362190 7.1445942034 5.3943394503 3.6026784695 0.5013594860 0.7500000000 0.0793865834 3.3772429663 5.3943394503 1.2942643566 0.2369449751 0.7500000000 0.0285475759 10.8965247146 5.3943394503 1.2813565964 0.7641583114 0.7500000000 0.0285228454 9.8830039091 1.7981131501 33.4606616966 0.6968100535 0.2500000000 0.7353763447 5.7624319056 1.7981131501 34.8721856593 0.4080588831 0.2500000000 0.7662417052 10.3703515342 5.3943394503 36.1996794832 0.7312966518 0.7500000000 0.7955615989 3.6976442475 5.3943394503 36.3726749990 0.2634594081 0.7500000000 0.7991321444 -0.1388068593 5.3943394503 38.6680013683 -0.0052685841 0.7500000000 0.8494219254 7.1867387559 5.3943394503 39.3196991148 0.5084376558 0.7500000000 0.8639900310 -0.0755708237 1.7981131501 41.3192153891 -0.0005287279 0.2500000000 0.9076637810 7.0427649282 1.7981131501 41.8975610634 0.4986405140 0.2500000000 0.9206134166 10.8101161653 1.7981131501 44.2059751763 0.7630550249 0.2500000000 0.9714524241 3.2908344170 1.7981131501 44.2188829365 0.2358416886 0.2500000000 0.9714771546 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4405 0.0000 0.0002 14.2623 -0.0000 -0.0750 0.0000 0.8736 0.0000 -0.0000 7.1925 0.0000 0.0007 -0.0000 0.1380 -0.0223 -0.0000 45.5226 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.26233 a2= 7.19245 a3= 45.52265 a.u. a = 90.00000 b = 90.18411 g = 90.00000 deg. axis angle 19.26905 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4405 0.0000 0.0002 14.2623 -0.0000 -0.0750 0.0000 0.8736 0.0000 -0.0000 7.1925 0.0000 0.0007 -0.0000 0.1380 -0.0223 -0.0000 45.5226 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.304355223 5.394339450 12.039577836 0.000000000 2 8.424927226 5.394339450 10.628053874 0.000000000 3 3.817007597 1.798113150 9.300560050 0.000000000 4 10.489714884 1.798113150 9.127564534 0.000000000 5 0.063856262 1.798113150 6.854585782 0.000000000 6 7.000620376 1.798113150 6.180540418 0.000000000 7 0.000620226 5.394339450 4.203371761 0.000000000 8 7.144594203 5.394339450 3.602678469 0.000000000 9 3.377242966 5.394339450 1.294264357 0.000000000 10 10.896524715 5.394339450 1.281356596 0.000000000 11 9.883003909 1.798113150 33.460661697 0.000000000 12 5.762431906 1.798113150 34.872185659 0.000000000 13 10.370351534 5.394339450 36.199679483 0.000000000 14 3.697644247 5.394339450 36.372674999 0.000000000 15 -0.138806859 5.394339450 38.668001368 0.000000000 16 7.186738756 5.394339450 39.319699115 0.000000000 17 -0.075570824 1.798113150 41.319215389 0.000000000 18 7.042764928 1.798113150 41.897561063 0.000000000 19 10.810116165 1.798113150 44.205975176 0.000000000 20 3.290834417 1.798113150 44.218882937 0.000000000 === Symmetrized internal coordinates === 1 0.303189946 0.750000000 0.264623655 2 0.591941117 0.750000000 0.233758295 3 0.268703348 0.250000000 0.204438401 4 0.736540592 0.250000000 0.200867856 5 0.005268584 0.250000000 0.150578075 6 0.491562344 0.250000000 0.136009969 7 0.000528728 0.750000000 0.092336219 8 0.501359486 0.750000000 0.079386583 9 0.236944975 0.750000000 0.028547576 10 0.764158311 0.750000000 0.028522845 11 0.696810054 0.250000000 0.735376345 12 0.408058883 0.250000000 0.766241705 13 0.731296652 0.750000000 0.795561599 14 0.263459408 0.750000000 0.799132144 15 -0.005268584 0.750000000 0.849421925 16 0.508437656 0.750000000 0.863990031 17 -0.000528728 0.250000000 0.907663781 18 0.498640514 0.250000000 0.920613417 19 0.763055025 0.250000000 0.971452424 20 0.235841689 0.250000000 0.971477155 === Lattice parameters === a ,b ,c = 14.26232724 7.19245260 45.52264885 Bohr alpha,beta,gamma = 90.00000000 90.18411117 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 3.5962 0.0000 1.0000 0.0000 0.5000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 3.5962 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 58 KNXP,KNYP,KNZP = 19 10 58 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 58 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5061 40397 40397 !pwBS kgp_reduced = 40397 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40397 !kgp = 40397 !kgp_reduced = 40397 !|| ista_kngp, iend_kngp = 1, 2020, mp_kngp = 2020, kngp = 40397 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 786 n_rGpv = 19 10 58 mmdim = 38 20 116 !pwBS: g_list size = 38 20 116 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 185237120 169808512 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 169808704 182630208 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1100 -0.3276 0.0688 -0.2500 -0.3750 0.5000 0.5000 2 -0.1100 -0.1092 0.0688 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5072 5072 6231 !# JJT(=sum(iba)) = 10093 MEAN GRV = 3.99995907 !# pwbs kg_gamma = 0 ! iba( 1) = 5021, nbase( 5021, 1) = 6231 ! iba( 2) = 5072, nbase( 5072, 2) = 5727 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2020, mp_kgpm = 2020, kgpm = 40397 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5021 <> !|| ik = 2 iba( 2) = 5072 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002044641119 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2044641119D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40397 newldg = 13397 Ewald sum = 0.201559050586D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 14 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.85400 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 15 m_ES_Vnonlocal_W 0.04000 8 3 4 11 betar_dot_Psi 0.03800 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03100 42 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 16 evolve_WFs_in_subspace 0.01300 2 8 9 4 m_PP_local_part 0.01300 1 9 10 12 energy_eigen_values 0.01000 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00400 4 12 13 25 m_CD_mix_pulay 0.00100 1 13 14 30 m_CD_wd_chgq 0.00100 1 14 <> ---- iteration(total, unitcell, ionic, elelctronic) = 7235 189 1 1 ---- TOTAL ENERGY FOR 7235 -TH ITER= -48.551107567730 edel = 0.300541D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.494839423820 HA= 211.857767202579 XC= -21.920329383427 LO= -509.347383883484 NL= 17.804948487210 EW= 201.559050585571 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 846, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 7235) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.22 6 1 2 17 decide_correction_vector 0.05700 21.84 6 2 3 15 m_ES_Vnonlocal_W 0.04200 16.09 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04100 15.71 54 4 5 20 prepare_Hloc_phi 0.03800 14.56 6 5 6 11 betar_dot_Psi 0.03400 13.03 10 6 7 8 m_XC_cal_potential 0.02400 9.20 2 7 8 16 evolve_WFs_in_subspace 0.01300 4.98 2 8 9 22 m_CD_softpart 0.00800 3.07 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.68 6 10 Total cputime of ( 7235 )-th iteration 0.26100 / 1570.193 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7236 189 1 2 ---- TOTAL ENERGY FOR 7236 -TH ITER= -75.824774274920 edel = -0.272737D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.969341084089 HA= 295.193959237258 XC= -24.231236153491 LO= -602.122418450567 NL= 20.806858987073 EW= 201.559050585571 PC= 0.000000000000 EN= -0.000329564854 PHYSICALLY CORRECT ENERGY = -75.824609492494 ### Warning(4202): Number of <> = 41, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7237 189 1 3 ---- TOTAL ENERGY FOR 7237 -TH ITER= -77.525202613003 edel = -0.170043D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.845142914278 HA= 295.742467527983 XC= -24.371254546607 LO= -601.923033537787 NL= 19.622498672777 EW= 201.559050585571 PC= 0.000000000000 EN= -0.000074229219 PHYSICALLY CORRECT ENERGY = -77.525165498394 ---- iteration(total, unitcell, ionic, elelctronic) = 7238 189 1 4 ---- TOTAL ENERGY FOR 7238 -TH ITER= -78.149470120294 edel = -0.624268D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.273931782310 HA= 291.087603141524 XC= -24.275665277109 LO= -596.686168342816 NL= 18.891777990226 EW= 201.559050585571 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7239 189 1 5 ---- TOTAL ENERGY FOR 7239 -TH ITER= -78.433789504873 edel = -0.284319D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.370171332820 HA= 287.219614441328 XC= -23.970272551753 LO= -591.288776297934 NL= 17.676422985094 EW= 201.559050585571 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7240 189 1 6 ---- TOTAL ENERGY FOR 7240 -TH ITER= -78.468418729766 edel = -0.346292D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.326165652428 HA= 286.566208591402 XC= -23.956535695861 LO= -590.561369106221 NL= 17.598061242916 EW= 201.559050585571 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7241 189 1 7 ---- TOTAL ENERGY FOR 7241 -TH ITER= -78.511241669338 edel = -0.428229D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.314930372761 HA= 285.087415126170 XC= -23.952017627466 LO= -589.005166333149 NL= 17.484546206776 EW= 201.559050585571 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7242 189 1 8 ---- TOTAL ENERGY FOR 7242 -TH ITER= -78.531200606993 edel = -0.199589D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.260023675619 HA= 284.269325204794 XC= -23.932429800771 LO= -588.126357021055 NL= 17.439186748849 EW= 201.559050585571 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 126, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7243 189 1 9 ---- TOTAL ENERGY FOR 7243 -TH ITER= -78.580588776294 edel = -0.493882D-01 : SOLVER = SUBMAT + RMM3 KI= 30.155565595645 HA= 281.003297625326 XC= -23.894789876181 LO= -584.810933816024 NL= 17.407221109370 EW= 201.559050585571 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1071, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 7243) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.79 8 1 2 11 betar_dot_Psi 0.03100 19.50 10 2 3 13 m_ES_WF_in_Rspace(1) 0.03000 18.87 36 3 4 8 m_XC_cal_potential 0.02300 14.47 2 4 5 16 evolve_WFs_in_subspace 0.01200 7.55 2 5 6 22 m_CD_softpart 0.00700 4.40 1 6 7 12 energy_eigen_values 0.00500 3.14 2 7 8 10 modified_gram_schmidt 0.00200 1.26 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 7243 )-th iteration 0.15900 / 1572.179 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7244 189 1 10 ---- TOTAL ENERGY FOR 7244 -TH ITER= -78.591790498432 edel = -0.112017D-01 : SOLVER = SUBMAT + RMM3 KI= 30.104901130541 HA= 279.482502397480 XC= -23.876660306348 LO= -583.250722565542 NL= 17.389138259866 EW= 201.559050585571 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7245 189 1 11 ---- TOTAL ENERGY FOR 7245 -TH ITER= -78.590147756621 edel = 0.164274D-02 : SOLVER = SUBMAT + RMM3 KI= 30.147357425641 HA= 280.408564951129 XC= -23.890211223943 LO= -584.232197084558 NL= 17.417287589540 EW= 201.559050585571 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2038, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7246 189 1 12 ---- TOTAL ENERGY FOR 7246 -TH ITER= -78.594441211838 edel = -0.429346D-02 : SOLVER = SUBMAT + RMM3 KI= 30.139488147959 HA= 279.679204115346 XC= -23.886341422989 LO= -583.500417114516 NL= 17.414574476791 EW= 201.559050585571 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2917, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 7246) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 22.99 8 1 2 11 betar_dot_Psi 0.03200 18.39 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 16.09 36 3 4 8 m_XC_cal_potential 0.02400 13.79 2 4 5 10 modified_gram_schmidt 0.01600 9.20 2 5 6 16 evolve_WFs_in_subspace 0.01200 6.90 2 6 7 22 m_CD_softpart 0.00700 4.02 1 7 8 12 energy_eigen_values 0.00500 2.87 2 8 9 25 m_CD_mix_pulay 0.00100 0.57 1 9 Total cputime of ( 7246 )-th iteration 0.17400 / 1572.672 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7247 189 1 13 ---- TOTAL ENERGY FOR 7247 -TH ITER= -78.601953090733 edel = -0.751188D-02 : SOLVER = SUBMAT + RMM3 KI= 30.102509233379 HA= 278.579141010869 XC= -23.872343418345 LO= -582.372241083177 NL= 17.401930580969 EW= 201.559050585571 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4019, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 7247) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04200 26.25 8 1 2 11 betar_dot_Psi 0.03300 20.62 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 16.88 36 3 4 8 m_XC_cal_potential 0.02400 15.00 2 4 5 16 evolve_WFs_in_subspace 0.01200 7.50 2 5 6 22 m_CD_softpart 0.00700 4.38 1 6 7 12 energy_eigen_values 0.00500 3.12 2 7 8 10 modified_gram_schmidt 0.00200 1.25 2 8 9 25 m_CD_mix_pulay 0.00100 0.62 1 9 Total cputime of ( 7247 )-th iteration 0.16000 / 1572.832 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7248 189 1 14 ---- TOTAL ENERGY FOR 7248 -TH ITER= -78.604128820711 edel = -0.217573D-02 : SOLVER = SUBMAT + RMM3 KI= 30.078387335324 HA= 277.843619958260 XC= -23.861832626344 LO= -581.611250531599 NL= 17.387896458077 EW= 201.559050585571 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3377, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 7248) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04400 25.00 8 1 2 11 betar_dot_Psi 0.03500 19.89 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 16.48 36 3 4 8 m_XC_cal_potential 0.02400 13.64 2 4 5 16 evolve_WFs_in_subspace 0.01400 7.95 2 5 6 22 m_CD_softpart 0.00700 3.98 1 6 7 12 energy_eigen_values 0.00500 2.84 2 7 8 10 modified_gram_schmidt 0.00200 1.14 2 8 9 23 m_CD_hardpart 0.00100 0.57 1 9 10 25 m_CD_mix_pulay 0.00100 0.57 1 10 Total cputime of ( 7248 )-th iteration 0.17600 / 1573.008 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7249 189 1 15 ---- TOTAL ENERGY FOR 7249 -TH ITER= -78.604777443674 edel = -0.648623D-03 : SOLVER = SUBMAT + RMM3 KI= 30.038378852407 HA= 277.063524915597 XC= -23.847235623545 LO= -580.780649235605 NL= 17.362153061901 EW= 201.559050585571 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2605, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 7249) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04200 26.25 8 1 2 11 betar_dot_Psi 0.03100 19.37 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 18.13 36 3 4 8 m_XC_cal_potential 0.02200 13.75 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.12 2 5 6 22 m_CD_softpart 0.00700 4.38 1 6 7 12 energy_eigen_values 0.00500 3.12 2 7 8 10 modified_gram_schmidt 0.00200 1.25 2 8 9 9 m_ESlhxc_potential 0.00100 0.62 1 9 10 23 m_CD_hardpart 0.00100 0.62 1 10 Total cputime of ( 7249 )-th iteration 0.16000 / 1573.168 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7250 189 1 16 ---- TOTAL ENERGY FOR 7250 -TH ITER= -78.604909245391 edel = -0.131802D-03 : SOLVER = SUBMAT + RMM3 KI= 30.038825515041 HA= 277.092113924516 XC= -23.847827359202 LO= -580.814777905964 NL= 17.367705994649 EW= 201.559050585571 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7251 189 1 17 ---- TOTAL ENERGY FOR 7251 -TH ITER= -78.605111810961 edel = -0.202566D-03 : SOLVER = SUBMAT + RMM3 KI= 30.046419931344 HA= 277.373778679314 XC= -23.850813131469 LO= -581.105862450367 NL= 17.372314574646 EW= 201.559050585571 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7252 189 1 18 ---- TOTAL ENERGY FOR 7252 -TH ITER= -78.605087405249 edel = 0.244057D-04 : SOLVER = SUBMAT + RMM3 KI= 30.047389735376 HA= 277.472926041659 XC= -23.851197993930 LO= -581.206121865618 NL= 17.372866091693 EW= 201.559050585571 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7253 189 1 19 ---- TOTAL ENERGY FOR 7253 -TH ITER= -78.605138508674 edel = -0.511034D-04 : SOLVER = SUBMAT + RMM3 KI= 30.043852685547 HA= 277.372581234193 XC= -23.849735738413 LO= -581.102297524082 NL= 17.371410248509 EW= 201.559050585571 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7254 189 1 20 ---- TOTAL ENERGY FOR 7254 -TH ITER= -78.605147120086 edel = -0.861141D-05 : SOLVER = SUBMAT + RMM3 KI= 30.043025685205 HA= 277.339260554724 XC= -23.849398244011 LO= -581.068204056673 NL= 17.371118355099 EW= 201.559050585571 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 7254) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 23.95 8 1 2 11 betar_dot_Psi 0.03100 18.56 10 2 3 8 m_XC_cal_potential 0.03000 17.96 2 3 4 13 m_ES_WF_in_Rspace(1) 0.02900 17.37 36 4 5 16 evolve_WFs_in_subspace 0.01400 8.38 2 5 6 22 m_CD_softpart 0.00700 4.19 1 6 7 12 energy_eigen_values 0.00400 2.40 2 7 8 10 modified_gram_schmidt 0.00200 1.20 2 8 9 23 m_CD_hardpart 0.00100 0.60 1 9 10 25 m_CD_mix_pulay 0.00100 0.60 1 10 Total cputime of ( 7254 )-th iteration 0.16700 / 1573.974 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7255 189 1 21 ---- TOTAL ENERGY FOR 7255 -TH ITER= -78.605150072914 edel = -0.295283D-05 : SOLVER = SUBMAT + RMM3 KI= 30.042143647013 HA= 277.303448705939 XC= -23.849043095441 LO= -581.031352727867 NL= 17.370602811870 EW= 201.559050585571 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7256 189 1 22 ---- TOTAL ENERGY FOR 7256 -TH ITER= -78.605150780454 edel = -0.707540D-06 : SOLVER = SUBMAT + RMM3 KI= 30.042286993803 HA= 277.295631689715 XC= -23.849088185983 LO= -581.023783853289 NL= 17.370751989729 EW= 201.559050585571 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 7256) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04200 26.09 8 1 2 11 betar_dot_Psi 0.03000 18.63 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 18.01 36 3 4 8 m_XC_cal_potential 0.02300 14.29 2 4 5 16 evolve_WFs_in_subspace 0.01200 7.45 2 5 6 22 m_CD_softpart 0.00700 4.35 1 6 7 12 energy_eigen_values 0.00600 3.73 2 7 8 10 modified_gram_schmidt 0.00200 1.24 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 10 25 m_CD_mix_pulay 0.00100 0.62 1 10 Total cputime of ( 7256 )-th iteration 0.16100 / 1574.301 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7257 189 1 23 ---- TOTAL ENERGY FOR 7257 -TH ITER= -78.605151088274 edel = -0.307820D-06 : SOLVER = SUBMAT + RMM3 KI= 30.042125694970 HA= 277.292000998783 XC= -23.849016456047 LO= -581.019948462248 NL= 17.370636550697 EW= 201.559050585571 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7258 189 1 24 ---- TOTAL ENERGY FOR 7258 -TH ITER= -78.605151571567 edel = -0.483293D-06 : SOLVER = SUBMAT + RMM3 KI= 30.042302223346 HA= 277.298288849381 XC= -23.849088675474 LO= -581.026452666396 NL= 17.370748112006 EW= 201.559050585571 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7259 189 1 25 ---- TOTAL ENERGY FOR 7259 -TH ITER= -78.605151782449 edel = -0.210882D-06 : SOLVER = SUBMAT + RMM3 KI= 30.042316140435 HA= 277.300462648283 XC= -23.849089613594 LO= -581.028627475839 NL= 17.370735932695 EW= 201.559050585571 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7260 189 1 26 ---- TOTAL ENERGY FOR 7260 -TH ITER= -78.605151952422 edel = -0.169973D-06 : SOLVER = SUBMAT + RMM3 KI= 30.042455534568 HA= 277.308724078773 XC= -23.849141872275 LO= -581.037032826647 NL= 17.370792547589 EW= 201.559050585571 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7261 189 1 27 ---- TOTAL ENERGY FOR 7261 -TH ITER= -78.605151986778 edel = -0.343554D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042412374514 HA= 277.307221278855 XC= -23.849123279679 LO= -581.035472312594 NL= 17.370759366555 EW= 201.559050585571 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7262 189 1 28 ---- TOTAL ENERGY FOR 7262 -TH ITER= -78.605152018961 edel = -0.321829D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042381890560 HA= 277.305626290155 XC= -23.849110633857 LO= -581.033840047261 NL= 17.370739895872 EW= 201.559050585571 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7263 189 1 29 ---- TOTAL ENERGY FOR 7263 -TH ITER= -78.605152037834 edel = -0.188735D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042388344132 HA= 277.306528057407 XC= -23.849112670040 LO= -581.034747845391 NL= 17.370741490487 EW= 201.559050585571 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7264 189 1 30 ---- TOTAL ENERGY FOR 7264 -TH ITER= -78.605152047861 edel = -0.100269D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042390559462 HA= 277.306513989586 XC= -23.849113418208 LO= -581.034737567179 NL= 17.370743802908 EW= 201.559050585571 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7265 189 1 31 ---- TOTAL ENERGY FOR 7265 -TH ITER= -78.605152052965 edel = -0.510352D-08 : SOLVER = SUBMAT + RMM3 KI= 30.042382774923 HA= 277.306207619903 XC= -23.849110013722 LO= -581.034421986102 NL= 17.370738966462 EW= 201.559050585571 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7266 189 1 32 ---- TOTAL ENERGY FOR 7266 -TH ITER= -78.605152055933 edel = -0.296802D-08 : SOLVER = SUBMAT + RMM3 KI= 30.042374078108 HA= 277.305862941510 XC= -23.849106761809 LO= -581.034068072188 NL= 17.370735172876 EW= 201.559050585571 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7267 189 1 33 ---- TOTAL ENERGY FOR 7267 -TH ITER= -78.605152057462 edel = -0.152926D-08 : SOLVER = SUBMAT + RMM3 KI= 30.042374883777 HA= 277.305918898630 XC= -23.849106892086 LO= -581.034124542011 NL= 17.370735008657 EW= 201.559050585571 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1529D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.100508066958D-02 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 7267 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.304355 5.394339 12.039578 0.000047 0.000000 0.001004 0.001005 !forc 2 11 9.883004 1.798113 33.460662 -0.000047 0.000000 -0.001004 0.001005 !forc 3 2 8.424927 5.394339 10.628054 -0.000107 0.000000 0.000804 0.000811 !forc 4 12 5.762432 1.798113 34.872186 0.000107 0.000000 -0.000804 0.000811 !forc 5 4 10.489715 1.798113 9.127565 -0.000014 0.000000 0.000696 0.000696 !forc 6 14 3.697644 5.394339 36.372675 0.000014 0.000000 -0.000696 0.000696 !forc 7 13 10.370352 5.394339 36.199679 -0.000015 0.000000 -0.000687 0.000687 !forc 8 3 3.817008 1.798113 9.300560 0.000015 0.000000 0.000687 0.000687 !forc 9 5 0.063856 1.798113 6.854586 -0.000004 0.000000 0.000616 0.000616 !forc 10 15 -0.138807 5.394339 38.668001 0.000004 0.000000 -0.000616 0.000616 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 40397 newldg = 13397 Ewald sum = 0.201364466557D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 7267) >> no id subroutine name time(sec) r(%) count no(2) 1 11 betar_dot_Psi 0.04000 19.32 12 1 2 15 m_ES_Vnonlocal_W 0.04000 19.32 8 2 3 8 m_XC_cal_potential 0.03600 17.39 3 3 4 13 m_ES_WF_in_Rspace(1) 0.03200 15.46 42 4 5 26 m_Force_term_drv_of_flmt 0.01600 7.73 1 5 6 16 evolve_WFs_in_subspace 0.01300 6.28 2 6 7 12 energy_eigen_values 0.01000 4.83 4 7 8 22 m_CD_softpart 0.00700 3.38 1 8 9 10 modified_gram_schmidt 0.00400 1.93 4 9 10 25 m_CD_mix_pulay 0.00100 0.48 1 10 Total cputime of ( 7267 )-th iteration 0.20700 / 1576.109 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7268 189 2 1 ---- TOTAL ENERGY FOR 7268 -TH ITER= -78.605175599089 edel = -0.235416D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.039221402234 HA= 277.114047443448 XC= -23.847807468348 LO= -580.644783490476 NL= 17.369679956646 EW= 201.364466557406 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 7268) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05900 22.61 6 1 2 17 decide_correction_vector 0.05500 21.07 6 2 3 15 m_ES_Vnonlocal_W 0.04300 16.48 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04200 16.09 54 4 5 20 prepare_Hloc_phi 0.03800 14.56 6 5 6 11 betar_dot_Psi 0.03100 11.88 10 6 7 8 m_XC_cal_potential 0.02400 9.20 2 7 8 16 evolve_WFs_in_subspace 0.01300 4.98 2 8 9 22 m_CD_softpart 0.00800 3.07 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.30 6 10 Total cputime of ( 7268 )-th iteration 0.26100 / 1576.370 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7269 189 2 2 ---- TOTAL ENERGY FOR 7269 -TH ITER= -78.605175670733 edel = -0.716437D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.039108392479 HA= 277.104912612654 XC= -23.847770979026 LO= -580.635687204199 NL= 17.369794949953 EW= 201.364466557406 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7270 189 2 3 ---- TOTAL ENERGY FOR 7270 -TH ITER= -78.605175756784 edel = -0.860515D-07 : SOLVER = SUBMAT + RMM3 KI= 30.039155541554 HA= 277.106878442102 XC= -23.847792051554 LO= -580.637719332120 NL= 17.369835085828 EW= 201.364466557406 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 7270) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.16 8 1 2 11 betar_dot_Psi 0.03100 19.50 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 16.98 36 3 4 8 m_XC_cal_potential 0.02400 15.09 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.18 2 5 6 22 m_CD_softpart 0.00700 4.40 1 6 7 12 energy_eigen_values 0.00500 3.14 2 7 8 10 modified_gram_schmidt 0.00200 1.26 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 7270 )-th iteration 0.15900 / 1576.789 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7271 189 2 4 ---- TOTAL ENERGY FOR 7271 -TH ITER= -78.605175821560 edel = -0.647754D-07 : SOLVER = SUBMAT + RMM3 KI= 30.039200620151 HA= 277.109372576760 XC= -23.847807973453 LO= -580.640264979740 NL= 17.369857377317 EW= 201.364466557406 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7272 189 2 5 ---- TOTAL ENERGY FOR 7272 -TH ITER= -78.605175866400 edel = -0.448407D-07 : SOLVER = SUBMAT + RMM3 KI= 30.039273968952 HA= 277.114158806426 XC= -23.847835328234 LO= -580.645150833273 NL= 17.369910962324 EW= 201.364466557406 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7273 189 2 6 ---- TOTAL ENERGY FOR 7273 -TH ITER= -78.605175868411 edel = -0.201081D-08 : SOLVER = SUBMAT + RMM3 KI= 30.039272658366 HA= 277.114132740465 XC= -23.847833783848 LO= -580.645126163831 NL= 17.369912123031 EW= 201.364466557406 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7274 189 2 7 ---- TOTAL ENERGY FOR 7274 -TH ITER= -78.605175868681 edel = -0.269708D-09 : SOLVER = SUBMAT + RMM3 KI= 30.039274961327 HA= 277.114194298575 XC= -23.847834186846 LO= -580.645195031564 NL= 17.369917532420 EW= 201.364466557406 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.2697D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.938714493373D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 7274 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.304521 5.394339 12.043092 0.000001 0.000000 0.000939 0.000939 !forc 2 11 9.882838 1.798113 33.457148 -0.000001 0.000000 -0.000939 0.000939 !forc 3 2 8.424552 5.394339 10.630868 -0.000050 0.000000 0.000755 0.000756 !forc 4 12 5.762807 1.798113 34.869371 0.000050 0.000000 -0.000755 0.000756 !forc 5 3 3.817060 1.798113 9.302965 0.000037 0.000000 0.000710 0.000711 !forc 6 13 10.370299 5.394339 36.197274 -0.000037 0.000000 -0.000710 0.000711 !forc 7 4 10.489665 1.798113 9.129999 -0.000047 0.000000 0.000677 0.000679 !forc 8 14 3.697694 5.394339 36.370241 0.000047 0.000000 -0.000677 0.000679 !forc 9 5 0.063842 1.798113 6.856741 -0.000010 0.000000 0.000548 0.000549 !forc 10 15 -0.138793 5.394339 38.665846 0.000010 0.000000 -0.000548 0.000549 STRESS TENSOR KI 0.0042572847 0.0000000000 0.0000092275 0.0000000000 0.0042782694 0.0000000000 0.0000092275 0.0000000000 0.0043299484 STRESS TENSOR G1 -0.0004228406 -0.0000000000 -0.0000045271 -0.0000000000 -0.0004211737 0.0000000000 -0.0000045271 0.0000000000 -0.0004328908 STRESS TENSOR G2 0.0002996519 0.0000000000 0.0000030015 0.0000000000 0.0002995731 -0.0000000000 0.0000030015 -0.0000000000 0.0003057046 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014413761 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014413761 0.0000000000 -0.0000000000 0.0000000000 -0.0014413761 STRESS TENSOR XC -0.0015645649 -0.0000000000 -0.0000015256 -0.0000000000 -0.0015629768 0.0000000000 -0.0000015256 0.0000000000 -0.0015685624 STRESS TENSOR LO -0.1198724702 -0.0000000000 0.0010754517 -0.0000000000 -0.1218336770 0.0000000000 0.0010754517 0.0000000000 0.1154468952 STRESS TENSOR HA 0.0578158844 0.0000000000 -0.0003547649 0.0000000000 0.0586341742 -0.0000000000 -0.0003547649 -0.0000000000 -0.0571073407 STRESS TENSOR NL 0.0052160167 0.0000000000 -0.0000529145 0.0000000000 0.0052208173 0.0000000000 -0.0000529145 0.0000000000 0.0051863438 STRESS TENSOR EW 0.0541444271 0.0000000000 -0.0006755025 0.0000000000 0.0552666073 -0.0000000000 -0.0006755025 -0.0000000000 -0.0662899029 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000034222 0.0000000000 -0.0000000283 0.0000000000 0.0000032144 -0.0000000000 -0.0000000283 -0.0000000000 -0.0000026186 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000034222 0.0000000000 -0.0000000283 0.0000000000 0.0000032144 -0.0000000000 -0.0000000283 -0.0000000000 -0.0000026186 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.30452070 5.39433945 12.04309172 0.3032020 0.7500000 0.2647009 !ion 2 8.42455232 5.39433945 10.63086810 0.5919152 0.7500000 0.2338201 !ion 3 3.81705972 1.79811315 9.30296519 0.2687073 0.2500000 0.2044912 !ion 4 10.48966475 1.79811315 9.12999889 0.7365374 0.2500000 0.2009213 !ion 5 0.06384196 1.79811315 6.85674080 0.0052678 0.2500000 0.1506254 !ion 6 7.00063340 1.79811315 6.18241167 0.4915635 0.2500000 0.1360511 !ion 7 0.00054007 5.39433945 4.20438230 0.0005232 0.7500000 0.0923584 !ion 8 7.14463556 5.39433945 3.60348717 0.5013625 0.7500000 0.0794043 !ion 9 3.37733133 5.39433945 1.29490646 0.2369512 0.7500000 0.0285617 !ion 10 10.89648120 5.39433945 1.28184264 0.7641553 0.7500000 0.0285335 !ion 11 9.88283843 1.79811315 33.45714781 0.6967980 0.2500000 0.7352991 !ion 12 5.76280681 1.79811315 34.86937143 0.4080848 0.2500000 0.7661799 !ion 13 10.37029941 5.39433945 36.19727435 0.7312927 0.7500000 0.7955088 !ion 14 3.69769438 5.39433945 36.37024064 0.2634626 0.7500000 0.7990787 !ion 15 -0.13879256 5.39433945 38.66584635 -0.0052678 0.7500000 0.8493746 !ion 16 7.18672574 5.39433945 39.31782786 0.5084365 0.7500000 0.8639489 !ion 17 -0.07549066 1.79811315 41.31820485 -0.0005232 0.2500000 0.9076416 !ion 18 7.04272357 1.79811315 41.89675236 0.4986375 0.2500000 0.9205957 !ion 19 10.81002781 1.79811315 44.20533308 0.7630488 0.2500000 0.9714383 !ion 20 3.29087793 1.79811315 44.21839690 0.2358447 0.2500000 0.9714665 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05593290 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.007834 0.018813 0.025805 0.073033 0.084353 0.100797 ik = 2 0.031752 0.044728 0.051362 0.100931 0.102299 0.132136 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 13 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.04200 8 2 3 11 betar_dot_Psi 0.03000 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02800 36 4 5 26 m_Force_term_drv_of_flmt 0.01500 1 5 6 16 evolve_WFs_in_subspace 0.01200 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00600 2 8 9 10 modified_gram_schmidt 0.00200 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 23 m_CD_hardpart 0.00100 1 11 12 28 m_Force_term_Elocal_and_Epc 0.00100 1 12 13 30 m_CD_wd_chgq 0.00100 1 13 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303202 0.750000 0.264701 4.3045 5.3943 12.0431 1 1 1 !** 2 0.591915 0.750000 0.233820 8.4246 5.3943 10.6309 1 1 1 !** 3 0.268707 0.250000 0.204491 3.8171 1.7981 9.3030 1 1 1 !** 4 0.736537 0.250000 0.200921 10.4897 1.7981 9.1300 1 1 1 !** 5 0.005268 0.250000 0.150625 0.0638 1.7981 6.8567 1 1 1 !** 6 0.491563 0.250000 0.136051 7.0006 1.7981 6.1824 1 1 1 !** 7 0.000523 0.750000 0.092358 0.0005 5.3943 4.2044 1 1 1 !** 8 0.501362 0.750000 0.079404 7.1446 5.3943 3.6035 1 1 1 !** 9 0.236951 0.750000 0.028562 3.3773 5.3943 1.2949 1 1 1 !** 10 0.764155 0.750000 0.028534 10.8965 5.3943 1.2818 1 1 1 !** 11 0.696798 0.250000 0.735299 9.8828 1.7981 33.4571 1 1 1 !** 12 0.408085 0.250000 0.766180 5.7628 1.7981 34.8694 1 1 1 !** 13 0.731293 0.750000 0.795509 10.3703 5.3943 36.1973 1 1 1 !** 14 0.263463 0.750000 0.799079 3.6977 5.3943 36.3702 1 1 1 !** 15 -0.005268 0.750000 0.849375 -0.1388 5.3943 38.6658 1 1 1 !** 16 0.508437 0.750000 0.863949 7.1867 5.3943 39.3178 1 1 1 !** 17 -0.000523 0.250000 0.907642 -0.0755 1.7981 41.3182 1 1 1 !** 18 0.498638 0.250000 0.920596 7.0427 1.7981 41.8968 1 1 1 !** 19 0.763049 0.250000 0.971438 10.8100 1.7981 44.2053 1 1 1 !** 20 0.235845 0.250000 0.971466 3.2909 1.7981 44.2184 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2623097290 -0.0000000000 -0.0223476176 b_vector -0.0000000000 7.1924526005 -0.0000000000 c_vector -0.0749505974 0.0000000000 45.5225871505 -- stress tensor obtained from iteration_unit_cell 189 -- -0.0000034222 0.0000000000 -0.0000000283 0.0000000000 0.0000032144 -0.0000000000 -0.0000000283 -0.0000000000 -0.0000026186 -- current cps and pos -- 4.3045206977 5.3943394503 12.0430917246 0.3032019544 0.7500000000 0.2647008512 8.4245523179 5.3943394503 10.6308681011 0.5919151550 0.7500000000 0.2338201025 3.8170597243 1.7981131501 9.3029651874 0.2687072808 0.2500000000 0.2044912369 10.4896647521 1.7981131501 9.1299988916 0.7365373579 0.2500000000 0.2009213298 0.0638419643 1.7981131501 6.8567408008 0.0052678304 0.2500000000 0.1506254137 7.0006333959 1.7981131501 6.1824116716 0.4915634731 0.2500000000 0.1360510756 0.0005400664 5.3943394503 4.2043823013 0.0005232241 0.7500000000 0.0923584150 7.1446355641 5.3943394503 3.6034871725 0.5013624794 0.7500000000 0.0794043497 3.3773313262 5.3943394503 1.2949064570 0.2369512446 0.7500000000 0.0285616841 10.8964812049 5.3943394503 1.2818426364 0.7641553168 0.7500000000 0.0285335208 9.8828384340 1.7981131501 33.4571478084 0.6967980456 0.2500000000 0.7352991488 5.7628068137 1.7981131501 34.8693714318 0.4080848450 0.2500000000 0.7661798975 10.3702994074 5.3943394503 36.1972743455 0.7312927192 0.7500000000 0.7955087631 3.6976943795 5.3943394503 36.3702406413 0.2634626421 0.7500000000 0.7990786702 -0.1387925617 5.3943394503 38.6658463498 -0.0052678304 0.7500000000 0.8493745863 7.1867257357 5.3943394503 39.3178278613 0.5084365269 0.7500000000 0.8639489244 -0.0754906638 1.7981131501 41.3182048492 -0.0005232241 0.2500000000 0.9076415850 7.0427235675 1.7981131501 41.8967523605 0.4986375206 0.2500000000 0.9205956503 10.8100278054 1.7981131501 44.2053330760 0.7630487554 0.2500000000 0.9714383159 3.2908779267 1.7981131501 44.2183968965 0.2358446832 0.2500000000 0.9714664792 -- max. stress : 0.0000034222 -- -- force acting on the unit cell -- a_vector -0.0000488072 -0.0000000000 -0.0000003455 b_vector 0.0000000000 0.0000231195 0.0000000000 c_vector -0.0000010329 0.0000000000 -0.0001192040 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0020717426 0.0000000000 0.0001319470 b_vector -0.0000000000 -0.0010754040 0.0000000000 c_vector 0.0003945354 0.0000000000 -0.0100365191 max: 0.0100365191 -- new lattice -- a_vector 14.2643814715 -0.0000000000 -0.0222156706 b_vector -0.0000000000 7.1913771964 -0.0000000000 c_vector -0.0745560620 0.0000000000 45.5125506314 -- new cps and pos -- 4.3052532879 5.3935328973 12.0404750560 0.3032019544 0.7500000000 0.2647008512 8.4258708640 5.3935328973 10.6285994626 0.5919151550 0.7500000000 0.2338201025 3.8176970956 1.7978442991 9.3009482623 0.2687072808 0.2500000000 0.2044912369 10.4912699385 1.7978442991 9.1280795247 0.7365373579 0.2500000000 0.2009213298 0.0639123050 1.7978442991 6.8552297410 0.0052678304 0.2500000000 0.1506254137 7.0017054659 1.7978442991 6.1811110527 0.4915634731 0.2500000000 0.1360510756 0.0005775891 5.3935328973 4.2034554133 0.0005232241 0.7500000000 0.0923584150 7.1457055859 5.3935328973 3.6027563825 0.5013624794 0.7500000000 0.0794043497 3.3778334968 5.3935328973 1.2946510621 0.2369512446 0.7500000000 0.0285616841 10.8980755955 5.3935328973 1.2816570871 0.7641553168 0.7500000000 0.0285335208 9.8845721217 1.7978442991 33.4498599048 0.6967980456 0.2500000000 0.7352991488 5.7639545456 1.7978442991 34.8617354982 0.4080848450 0.2500000000 0.7661798975 10.3721283140 5.3935328973 36.1893866985 0.7312927192 0.7500000000 0.7955087631 3.6985554711 5.3935328973 36.3622554360 0.2634626421 0.7500000000 0.7990786702 -0.1384683669 5.3935328973 38.6573208904 -0.0052678304 0.7500000000 0.8493745863 7.1881199437 5.3935328973 39.3092239080 0.5084365269 0.7500000000 0.8639489244 -0.0751336510 1.7978442991 41.3090952181 -0.0005232241 0.2500000000 0.9076415850 7.0441198237 1.7978442991 41.8875785783 0.4986375206 0.2500000000 0.9205956503 10.8119919128 1.7978442991 44.1956838987 0.7630487554 0.2500000000 0.9714383159 3.2917498141 1.7978442991 44.2086778736 0.2358446832 0.2500000000 0.9714664792 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4405 0.0000 0.0002 14.2644 -0.0000 -0.0746 0.0000 0.8737 0.0000 -0.0000 7.1914 0.0000 0.0007 -0.0000 0.1381 -0.0222 -0.0000 45.5126 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.26440 a2= 7.19138 a3= 45.51261 a.u. a = 90.00000 b = 90.18309 g = 90.00000 deg. axis angle 19.27486 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4405 0.0000 0.0002 14.2644 -0.0000 -0.0746 0.0000 0.8737 0.0000 -0.0000 7.1914 0.0000 0.0007 -0.0000 0.1381 -0.0222 -0.0000 45.5126 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.305253288 5.393532897 12.040475056 0.000000000 2 8.425870864 5.393532897 10.628599463 0.000000000 3 3.817697096 1.797844299 9.300948262 0.000000000 4 10.491269939 1.797844299 9.128079525 0.000000000 5 0.063912305 1.797844299 6.855229741 0.000000000 6 7.001705466 1.797844299 6.181111053 0.000000000 7 0.000577589 5.393532897 4.203455413 0.000000000 8 7.145705586 5.393532897 3.602756382 0.000000000 9 3.377833497 5.393532897 1.294651062 0.000000000 10 10.898075595 5.393532897 1.281657087 0.000000000 11 9.884572122 1.797844299 33.449859905 0.000000000 12 5.763954546 1.797844299 34.861735498 0.000000000 13 10.372128314 5.393532897 36.189386698 0.000000000 14 3.698555471 5.393532897 36.362255436 0.000000000 15 -0.138468367 5.393532897 38.657320890 0.000000000 16 7.188119944 5.393532897 39.309223908 0.000000000 17 -0.075133651 1.797844299 41.309095218 0.000000000 18 7.044119824 1.797844299 41.887578578 0.000000000 19 10.811991913 1.797844299 44.195683899 0.000000000 20 3.291749814 1.797844299 44.208677874 0.000000000 === Symmetrized internal coordinates === 1 0.303201954 0.750000000 0.264700851 2 0.591915155 0.750000000 0.233820103 3 0.268707281 0.250000000 0.204491237 4 0.736537358 0.250000000 0.200921330 5 0.005267830 0.250000000 0.150625414 6 0.491563473 0.250000000 0.136051076 7 0.000523224 0.750000000 0.092358415 8 0.501362479 0.750000000 0.079404350 9 0.236951245 0.750000000 0.028561684 10 0.764155317 0.750000000 0.028533521 11 0.696798046 0.250000000 0.735299149 12 0.408084845 0.250000000 0.766179897 13 0.731292719 0.750000000 0.795508763 14 0.263462642 0.750000000 0.799078670 15 -0.005267830 0.750000000 0.849374586 16 0.508436527 0.750000000 0.863948924 17 -0.000523224 0.250000000 0.907641585 18 0.498637521 0.250000000 0.920595650 19 0.763048755 0.250000000 0.971438316 20 0.235844683 0.250000000 0.971466479 === Lattice parameters === a ,b ,c = 14.26439877 7.19137720 45.51261170 Bohr alpha,beta,gamma = 90.00000000 90.18309226 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 3.5957 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 3.5957 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 58 KNXP,KNYP,KNZP = 19 10 58 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 58 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5061 40391 40391 !pwBS kgp_reduced = 40391 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40391 !kgp = 40391 !kgp_reduced = 40391 !|| ista_kngp, iend_kngp = 1, 2020, mp_kngp = 2020, kngp = 40391 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 786 n_rGpv = 19 10 58 mmdim = 38 20 116 !pwBS: g_list size = 38 20 116 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 183946560 182646400 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 145769536 181626688 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1100 -0.3276 0.0688 -0.2500 -0.3750 0.5000 0.5000 2 -0.1100 -0.1092 0.0688 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5070 5070 6231 !# JJT(=sum(iba)) = 10090 MEAN GRV = 3.99993576 !# pwbs kg_gamma = 0 ! iba( 1) = 5020, nbase( 5020, 1) = 6231 ! iba( 2) = 5070, nbase( 5070, 2) = 5725 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2020, mp_kgpm = 2020, kgpm = 40391 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5020 <> !|| ik = 2 iba( 2) = 5070 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002045100702 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2045100702D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40391 newldg = 13391 Ewald sum = 0.201298140374D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 17 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.85900 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 15 m_ES_Vnonlocal_W 0.04200 8 3 4 11 betar_dot_Psi 0.03400 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03200 42 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01500 1 7 8 4 m_PP_local_part 0.01300 1 8 9 16 evolve_WFs_in_subspace 0.01200 2 9 10 12 energy_eigen_values 0.01100 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00500 4 12 13 23 m_CD_hardpart 0.00100 1 13 14 25 m_CD_mix_pulay 0.00100 1 14 15 1 m_IS_symm_check_of_pos 0.00100 1 15 16 28 m_Force_term_Elocal_and_Epc 0.00100 1 16 17 30 m_CD_wd_chgq 0.00100 1 17 <> ---- iteration(total, unitcell, ionic, elelctronic) = 7275 190 1 1 ---- TOTAL ENERGY FOR 7275 -TH ITER= -48.793811105598 edel = 0.298114D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.273452852816 HA= 210.044954073597 XC= -21.981600564048 LO= -507.070780358201 NL= 17.642022515764 EW= 201.298140374475 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1379, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 7275) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06300 24.42 6 1 2 17 decide_correction_vector 0.05400 20.93 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 16.67 54 3 4 20 prepare_Hloc_phi 0.03900 15.12 6 4 5 15 m_ES_Vnonlocal_W 0.03500 13.57 8 5 6 8 m_XC_cal_potential 0.02400 9.30 2 6 7 11 betar_dot_Psi 0.02200 8.53 10 7 8 16 evolve_WFs_in_subspace 0.01600 6.20 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.26 6 9 10 22 m_CD_softpart 0.00700 2.71 1 10 Total cputime of ( 7275 )-th iteration 0.25800 / 1578.760 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7276 190 1 2 ---- TOTAL ENERGY FOR 7276 -TH ITER= -76.363515514466 edel = -0.275697D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.693549499513 HA= 292.477176360352 XC= -24.303286792174 LO= -599.221970051615 NL= 20.692875094983 EW= 201.298140374475 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 209, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7277 190 1 3 ---- TOTAL ENERGY FOR 7277 -TH ITER= -77.842638258781 edel = -0.147912D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.627286131654 HA= 293.240608384063 XC= -24.390339289397 LO= -599.236003107527 NL= 19.617669247950 EW= 201.298140374475 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7278 190 1 4 ---- TOTAL ENERGY FOR 7278 -TH ITER= -78.186982180954 edel = -0.344344D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.185225517411 HA= 291.728120314559 XC= -24.270346096192 LO= -597.004497431738 NL= 18.876375140532 EW= 201.298140374475 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7279 190 1 5 ---- TOTAL ENERGY FOR 7279 -TH ITER= -78.422129240803 edel = -0.235147D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.350550189264 HA= 287.669502695760 XC= -23.968640962551 LO= -591.442109793651 NL= 17.670428255899 EW= 201.298140374475 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7280 190 1 6 ---- TOTAL ENERGY FOR 7280 -TH ITER= -78.457711847448 edel = -0.355826D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.352381603168 HA= 286.813489031594 XC= -23.966973749429 LO= -590.578517014325 NL= 17.623767907068 EW= 201.298140374475 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7281 190 1 7 ---- TOTAL ENERGY FOR 7281 -TH ITER= -78.522826987875 edel = -0.651151D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.293178959968 HA= 284.423857118433 XC= -23.945711335688 LO= -588.075265006084 NL= 17.482972901021 EW= 201.298140374475 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7282 190 1 8 ---- TOTAL ENERGY FOR 7282 -TH ITER= -78.559996064576 edel = -0.371691D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.190098389637 HA= 282.467653722601 XC= -23.908627956513 LO= -586.012445461463 NL= 17.405184866688 EW= 201.298140374475 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 312, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7283 190 1 9 ---- TOTAL ENERGY FOR 7283 -TH ITER= -78.592986211109 edel = -0.329901D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.144730120940 HA= 279.697452781173 XC= -23.890763413157 LO= -583.262134724533 NL= 17.419588649993 EW= 201.298140374475 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1937, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7284 190 1 10 ---- TOTAL ENERGY FOR 7284 -TH ITER= -78.599655305413 edel = -0.666909D-02 : SOLVER = SUBMAT + PKOSUGI KI= 30.123850350335 HA= 278.637314626605 XC= -23.882663063637 LO= -582.189832429653 NL= 17.413534836463 EW= 201.298140374475 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2925, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7285 190 1 11 ---- TOTAL ENERGY FOR 7285 -TH ITER= -78.600464579530 edel = -0.809274D-03 : SOLVER = SUBMAT + RMM3 KI= 30.112091046709 HA= 278.607183403845 XC= -23.876506649849 LO= -582.145690175013 NL= 17.404317420303 EW= 201.298140374475 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3125, (node 0) = 0 << CPU Time Consumption -- TOP 8 Subroutines ( 7285) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 21.02 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03000 19.11 36 2 3 11 betar_dot_Psi 0.02400 15.29 10 3 4 8 m_XC_cal_potential 0.02300 14.65 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.55 2 5 6 10 modified_gram_schmidt 0.01100 7.01 2 6 7 22 m_CD_softpart 0.00700 4.46 1 7 8 12 energy_eigen_values 0.00500 3.18 2 8 Total cputime of ( 7285 )-th iteration 0.15700 / 1581.247 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7286 190 1 12 ---- TOTAL ENERGY FOR 7286 -TH ITER= -78.601899561060 edel = -0.143498D-02 : SOLVER = SUBMAT + RMM3 KI= 30.107864112380 HA= 278.422794214081 XC= -23.874070321852 LO= -581.964892516234 NL= 17.408264576090 EW= 201.298140374475 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4428, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7287 190 1 13 ---- TOTAL ENERGY FOR 7287 -TH ITER= -78.604212218781 edel = -0.231266D-02 : SOLVER = SUBMAT + RMM3 KI= 30.078309253934 HA= 277.706875855780 XC= -23.862220711573 LO= -581.217960090872 NL= 17.392643099476 EW= 201.298140374475 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3557, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7288 190 1 14 ---- TOTAL ENERGY FOR 7288 -TH ITER= -78.604959575483 edel = -0.747357D-03 : SOLVER = SUBMAT + RMM3 KI= 30.048679602344 HA= 277.175250039168 XC= -23.851117256897 LO= -580.644822133268 NL= 17.368909798695 EW= 201.298140374475 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 576, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7289 190 1 15 ---- TOTAL ENERGY FOR 7289 -TH ITER= -78.605036952972 edel = -0.773775D-04 : SOLVER = SUBMAT + RMM3 KI= 30.047064892147 HA= 277.261820347921 XC= -23.851087008609 LO= -580.731265124267 NL= 17.370289565362 EW= 201.298140374475 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7290 190 1 16 ---- TOTAL ENERGY FOR 7290 -TH ITER= -78.605106163297 edel = -0.692103D-04 : SOLVER = SUBMAT + RMM3 KI= 30.039088337074 HA= 276.997720700761 XC= -23.848031838891 LO= -580.459497548436 NL= 17.367473811721 EW= 201.298140374475 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7291 190 1 17 ---- TOTAL ENERGY FOR 7291 -TH ITER= -78.605129894803 edel = -0.237315D-04 : SOLVER = SUBMAT + RMM3 KI= 30.041406582149 HA= 277.026780302605 XC= -23.848885338813 LO= -580.492477657734 NL= 17.369905842514 EW= 201.298140374475 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7292 190 1 18 ---- TOTAL ENERGY FOR 7292 -TH ITER= -78.605138412610 edel = -0.851781D-05 : SOLVER = SUBMAT + RMM3 KI= 30.042164945413 HA= 277.023728197011 XC= -23.849001321449 LO= -580.491079279190 NL= 17.370908671131 EW= 201.298140374475 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7293 190 1 19 ---- TOTAL ENERGY FOR 7293 -TH ITER= -78.605141008183 edel = -0.259557D-05 : SOLVER = SUBMAT + RMM3 KI= 30.042872750359 HA= 277.045371206188 XC= -23.849291971173 LO= -580.513535621927 NL= 17.371302253895 EW= 201.298140374475 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7294 190 1 20 ---- TOTAL ENERGY FOR 7294 -TH ITER= -78.605142601949 edel = -0.159377D-05 : SOLVER = SUBMAT + RMM3 KI= 30.042673027728 HA= 277.058219983006 XC= -23.849209048747 LO= -580.526118529746 NL= 17.371151591335 EW= 201.298140374475 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 7294) >> no id subroutine name time(sec) r(%) count no(2) 1 8 m_XC_cal_potential 0.03500 20.35 2 1 2 15 m_ES_Vnonlocal_W 0.03200 18.60 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 15.70 36 3 4 11 betar_dot_Psi 0.02300 13.37 10 4 5 16 evolve_WFs_in_subspace 0.01600 9.30 2 5 6 10 modified_gram_schmidt 0.01100 6.40 2 6 7 22 m_CD_softpart 0.00700 4.07 1 7 8 12 energy_eigen_values 0.00500 2.91 2 8 9 23 m_CD_hardpart 0.00100 0.58 1 9 10 24 m_CD_convergence_check 0.00100 0.58 1 10 Total cputime of ( 7294 )-th iteration 0.17200 / 1582.683 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7295 190 1 21 ---- TOTAL ENERGY FOR 7295 -TH ITER= -78.605143095770 edel = -0.493820D-06 : SOLVER = SUBMAT + RMM3 KI= 30.042373950963 HA= 277.055370568012 XC= -23.849106282984 LO= -580.522837335272 NL= 17.370915629037 EW= 201.298140374475 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 7295) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03500 22.01 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03100 19.50 36 2 3 11 betar_dot_Psi 0.02300 14.47 10 3 4 8 m_XC_cal_potential 0.02300 14.47 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.81 2 5 6 10 modified_gram_schmidt 0.01100 6.92 2 6 7 22 m_CD_softpart 0.00700 4.40 1 7 8 12 energy_eigen_values 0.00600 3.77 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 10 25 m_CD_mix_pulay 0.00100 0.63 1 10 Total cputime of ( 7295 )-th iteration 0.15900 / 1582.842 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7296 190 1 22 ---- TOTAL ENERGY FOR 7296 -TH ITER= -78.605143485674 edel = -0.389905D-06 : SOLVER = SUBMAT + RMM3 KI= 30.041966787371 HA= 277.052676010645 XC= -23.848955095697 LO= -580.519654093807 NL= 17.370682531339 EW= 201.298140374475 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7297 190 1 23 ---- TOTAL ENERGY FOR 7297 -TH ITER= -78.605143597228 edel = -0.111554D-06 : SOLVER = SUBMAT + RMM3 KI= 30.041824565039 HA= 277.050788611792 XC= -23.848902561639 LO= -580.517630028929 NL= 17.370635442035 EW= 201.298140374475 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7298 190 1 24 ---- TOTAL ENERGY FOR 7298 -TH ITER= -78.605143659956 edel = -0.627279D-07 : SOLVER = SUBMAT + RMM3 KI= 30.041819157163 HA= 277.050671641662 XC= -23.848899765523 LO= -580.517525086228 NL= 17.370650018495 EW= 201.298140374475 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7299 190 1 25 ---- TOTAL ENERGY FOR 7299 -TH ITER= -78.605143714503 edel = -0.545462D-07 : SOLVER = SUBMAT + RMM3 KI= 30.041840842796 HA= 277.050109489285 XC= -23.848906637319 LO= -580.516999435083 NL= 17.370671651344 EW= 201.298140374475 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7300 190 1 26 ---- TOTAL ENERGY FOR 7300 -TH ITER= -78.605143742674 edel = -0.281718D-07 : SOLVER = SUBMAT + RMM3 KI= 30.041838789683 HA= 277.049643807374 XC= -23.848905554405 LO= -580.516531346470 NL= 17.370670186669 EW= 201.298140374475 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7301 190 1 27 ---- TOTAL ENERGY FOR 7301 -TH ITER= -78.605143755265 edel = -0.125910D-07 : SOLVER = SUBMAT + RMM3 KI= 30.041867115362 HA= 277.050194028654 XC= -23.848915046855 LO= -580.517113262936 NL= 17.370683036034 EW= 201.298140374475 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7302 190 1 28 ---- TOTAL ENERGY FOR 7302 -TH ITER= -78.605143762266 edel = -0.700093D-08 : SOLVER = SUBMAT + RMM3 KI= 30.041860372340 HA= 277.049725318255 XC= -23.848912399605 LO= -580.516635791186 NL= 17.370678363454 EW= 201.298140374475 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7303 190 1 29 ---- TOTAL ENERGY FOR 7303 -TH ITER= -78.605143764736 edel = -0.246946D-08 : SOLVER = SUBMAT + RMM3 KI= 30.041852906036 HA= 277.049625352298 XC= -23.848909434047 LO= -580.516527643808 NL= 17.370674680310 EW= 201.298140374475 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7304 190 1 30 ---- TOTAL ENERGY FOR 7304 -TH ITER= -78.605143766904 edel = -0.216811D-08 : SOLVER = SUBMAT + RMM3 KI= 30.041842073474 HA= 277.049603745646 XC= -23.848905312117 LO= -580.516493485191 NL= 17.370668836808 EW= 201.298140374475 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7305 190 1 31 ---- TOTAL ENERGY FOR 7305 -TH ITER= -78.605143767571 edel = -0.667100D-09 : SOLVER = SUBMAT + RMM3 KI= 30.041839261515 HA= 277.049655204166 XC= -23.848904381935 LO= -580.516542090801 NL= 17.370667865010 EW= 201.298140374475 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.6671D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.992633974575D-03 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 7305 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.305253 5.393533 12.040475 0.000048 0.000000 0.000991 0.000993 !forc 2 11 9.884572 1.797844 33.449860 -0.000048 0.000000 -0.000991 0.000993 !forc 3 2 8.425871 5.393533 10.628599 -0.000109 0.000000 0.000803 0.000811 !forc 4 12 5.763955 1.797844 34.861735 0.000109 0.000000 -0.000803 0.000811 !forc 5 4 10.491270 1.797844 9.128080 -0.000011 0.000000 0.000688 0.000688 !forc 6 14 3.698555 5.393533 36.362255 0.000011 0.000000 -0.000688 0.000688 !forc 7 13 10.372128 5.393533 36.189387 -0.000015 0.000000 -0.000678 0.000678 !forc 8 3 3.817697 1.797844 9.300948 0.000015 0.000000 0.000678 0.000678 !forc 9 5 0.063912 1.797844 6.855230 -0.000002 0.000000 0.000616 0.000616 !forc 10 15 -0.138468 5.393533 38.657321 0.000002 0.000000 -0.000616 0.000616 STRESS TENSOR KI 0.0042581346 0.0000000000 0.0000092352 0.0000000000 0.0042797877 -0.0000000000 0.0000092352 -0.0000000000 0.0043315705 STRESS TENSOR G1 -0.0004229168 -0.0000000000 -0.0000045266 -0.0000000000 -0.0004212348 -0.0000000000 -0.0000045266 -0.0000000000 -0.0004329820 STRESS TENSOR G2 0.0002997111 0.0000000000 0.0000030011 0.0000000000 0.0002996203 0.0000000000 0.0000030011 0.0000000000 0.0003057728 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014417801 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014417801 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014417801 STRESS TENSOR XC -0.0015649858 -0.0000000000 -0.0000015254 -0.0000000000 -0.0015633946 -0.0000000000 -0.0000015254 -0.0000000000 -0.0015689893 STRESS TENSOR LO -0.1198701843 -0.0000000000 0.0010732279 -0.0000000000 -0.1218368872 -0.0000000000 0.0010732279 -0.0000000000 0.1154470799 STRESS TENSOR HA 0.0578144709 0.0000000000 -0.0003536978 0.0000000000 0.0586341509 0.0000000000 -0.0003536978 0.0000000000 -0.0571066109 STRESS TENSOR NL 0.0052173106 0.0000000000 -0.0000528915 0.0000000000 0.0052225458 -0.0000000000 -0.0000528915 -0.0000000000 0.0051875916 STRESS TENSOR EW 0.0541415293 0.0000000000 -0.0006743534 0.0000000000 0.0552678009 0.0000000000 -0.0006743534 0.0000000000 -0.0662927129 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000037246 0.0000000000 -0.0000000050 0.0000000000 0.0000040035 0.0000000000 -0.0000000050 0.0000000000 -0.0000020710 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000037246 0.0000000000 -0.0000000050 0.0000000000 0.0000040035 0.0000000000 -0.0000000050 0.0000000000 -0.0000020710 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.30525329 5.39353290 12.04047506 0.3032020 0.7500000 0.2647009 !ion 2 8.42587086 5.39353290 10.62859946 0.5919152 0.7500000 0.2338201 !ion 3 3.81769710 1.79784430 9.30094826 0.2687073 0.2500000 0.2044912 !ion 4 10.49126994 1.79784430 9.12807952 0.7365374 0.2500000 0.2009213 !ion 5 0.06391230 1.79784430 6.85522974 0.0052678 0.2500000 0.1506254 !ion 6 7.00170547 1.79784430 6.18111105 0.4915635 0.2500000 0.1360511 !ion 7 0.00057759 5.39353290 4.20345541 0.0005232 0.7500000 0.0923584 !ion 8 7.14570559 5.39353290 3.60275638 0.5013625 0.7500000 0.0794043 !ion 9 3.37783350 5.39353290 1.29465106 0.2369512 0.7500000 0.0285617 !ion 10 10.89807560 5.39353290 1.28165709 0.7641553 0.7500000 0.0285335 !ion 11 9.88457212 1.79784430 33.44985990 0.6967980 0.2500000 0.7352991 !ion 12 5.76395455 1.79784430 34.86173550 0.4080848 0.2500000 0.7661799 !ion 13 10.37212831 5.39353290 36.18938670 0.7312927 0.7500000 0.7955088 !ion 14 3.69855547 5.39353290 36.36225544 0.2634626 0.7500000 0.7990787 !ion 15 -0.13846837 5.39353290 38.65732089 -0.0052678 0.7500000 0.8493746 !ion 16 7.18811994 5.39353290 39.30922391 0.5084365 0.7500000 0.8639489 !ion 17 -0.07513365 1.79784430 41.30909522 -0.0005232 0.2500000 0.9076416 !ion 18 7.04411982 1.79784430 41.88757858 0.4986375 0.2500000 0.9205957 !ion 19 10.81199191 1.79784430 44.19568390 0.7630488 0.2500000 0.9714383 !ion 20 3.29174981 1.79784430 44.20867787 0.2358447 0.2500000 0.9714665 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05574805 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.007860 0.018887 0.025877 0.073076 0.084399 0.100853 ik = 2 0.031807 0.044810 0.051441 0.101008 0.102374 0.132217 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 13 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.03400 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 36 3 4 11 betar_dot_Psi 0.02300 10 4 5 16 evolve_WFs_in_subspace 0.01500 2 5 6 26 m_Force_term_drv_of_flmt 0.01500 1 6 7 10 modified_gram_schmidt 0.01200 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00600 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 23 m_CD_hardpart 0.00100 1 11 12 28 m_Force_term_Elocal_and_Epc 0.00100 1 12 13 30 m_CD_wd_chgq 0.00100 1 13 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303202 0.750000 0.264701 4.3053 5.3935 12.0405 1 1 1 !** 2 0.591915 0.750000 0.233820 8.4259 5.3935 10.6286 1 1 1 !** 3 0.268707 0.250000 0.204491 3.8177 1.7978 9.3009 1 1 1 !** 4 0.736537 0.250000 0.200921 10.4913 1.7978 9.1281 1 1 1 !** 5 0.005268 0.250000 0.150625 0.0639 1.7978 6.8552 1 1 1 !** 6 0.491563 0.250000 0.136051 7.0017 1.7978 6.1811 1 1 1 !** 7 0.000523 0.750000 0.092358 0.0006 5.3935 4.2035 1 1 1 !** 8 0.501362 0.750000 0.079404 7.1457 5.3935 3.6028 1 1 1 !** 9 0.236951 0.750000 0.028562 3.3778 5.3935 1.2947 1 1 1 !** 10 0.764155 0.750000 0.028534 10.8981 5.3935 1.2817 1 1 1 !** 11 0.696798 0.250000 0.735299 9.8846 1.7978 33.4499 1 1 1 !** 12 0.408085 0.250000 0.766180 5.7640 1.7978 34.8617 1 1 1 !** 13 0.731293 0.750000 0.795509 10.3721 5.3935 36.1894 1 1 1 !** 14 0.263463 0.750000 0.799079 3.6986 5.3935 36.3623 1 1 1 !** 15 -0.005268 0.750000 0.849375 -0.1385 5.3935 38.6573 1 1 1 !** 16 0.508437 0.750000 0.863949 7.1881 5.3935 39.3092 1 1 1 !** 17 -0.000523 0.250000 0.907642 -0.0751 1.7978 41.3091 1 1 1 !** 18 0.498638 0.250000 0.920596 7.0441 1.7978 41.8876 1 1 1 !** 19 0.763049 0.250000 0.971438 10.8120 1.7978 44.1957 1 1 1 !** 20 0.235845 0.250000 0.971466 3.2917 1.7978 44.2087 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2643814715 -0.0000000000 -0.0222156706 b_vector -0.0000000000 7.1913771964 -0.0000000000 c_vector -0.0745560620 0.0000000000 45.5125506314 -- stress tensor obtained from iteration_unit_cell 190 -- -0.0000037246 0.0000000000 -0.0000000050 0.0000000000 0.0000040035 0.0000000000 -0.0000000050 0.0000000000 -0.0000020710 -- current cps and pos -- 4.3052532879 5.3935328973 12.0404750560 0.3032019544 0.7500000000 0.2647008512 8.4258708640 5.3935328973 10.6285994626 0.5919151550 0.7500000000 0.2338201025 3.8176970956 1.7978442991 9.3009482623 0.2687072808 0.2500000000 0.2044912369 10.4912699385 1.7978442991 9.1280795247 0.7365373579 0.2500000000 0.2009213298 0.0639123050 1.7978442991 6.8552297410 0.0052678304 0.2500000000 0.1506254137 7.0017054659 1.7978442991 6.1811110527 0.4915634731 0.2500000000 0.1360510756 0.0005775891 5.3935328973 4.2034554133 0.0005232241 0.7500000000 0.0923584150 7.1457055859 5.3935328973 3.6027563825 0.5013624794 0.7500000000 0.0794043497 3.3778334968 5.3935328973 1.2946510621 0.2369512446 0.7500000000 0.0285616841 10.8980755955 5.3935328973 1.2816570871 0.7641553168 0.7500000000 0.0285335208 9.8845721217 1.7978442991 33.4498599048 0.6967980456 0.2500000000 0.7352991488 5.7639545456 1.7978442991 34.8617354982 0.4080848450 0.2500000000 0.7661798975 10.3721283140 5.3935328973 36.1893866985 0.7312927192 0.7500000000 0.7955087631 3.6985554711 5.3935328973 36.3622554360 0.2634626421 0.7500000000 0.7990786702 -0.1384683669 5.3935328973 38.6573208904 -0.0052678304 0.7500000000 0.8493745863 7.1881199437 5.3935328973 39.3092239080 0.5084365269 0.7500000000 0.8639489244 -0.0751336510 1.7978442991 41.3090952181 -0.0005232241 0.2500000000 0.9076415850 7.0441198237 1.7978442991 41.8875785783 0.4986375206 0.2500000000 0.9205956503 10.8119919128 1.7978442991 44.1956838987 0.7630487554 0.2500000000 0.9714383159 3.2917498141 1.7978442991 44.2086778736 0.2358446832 0.2500000000 0.9714664792 -- max. stress : 0.0000040035 -- -- force acting on the unit cell -- a_vector -0.0000531290 -0.0000000000 -0.0000000256 b_vector 0.0000000000 0.0000287905 0.0000000000 c_vector 0.0000000493 0.0000000000 -0.0000942571 !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0014985319 0.0000000000 0.0000993045 b_vector -0.0000000000 -0.0007741224 0.0000000000 c_vector 0.0002971510 0.0000000000 -0.0076159058 max: 0.0076159058 -- new lattice -- a_vector 14.2658800035 -0.0000000000 -0.0221163662 b_vector -0.0000000000 7.1906030740 -0.0000000000 c_vector -0.0742589109 0.0000000000 45.5049347256 -- new cps and pos -- 4.3057863019 5.3929523055 12.0384892285 0.3032019544 0.7500000000 0.2647008512 8.4268273476 5.3929523055 10.6268774905 0.5919151550 0.7500000000 0.2338201025 3.8181605268 1.7976507685 9.2994175601 0.2687072808 0.2500000000 0.2044912369 10.4924333672 1.7976507685 9.1266224683 0.7365373579 0.2500000000 0.2009213298 0.0639649575 1.7976507685 6.8540831151 0.0052678304 0.2500000000 0.1506254137 7.0024825172 1.7976507685 6.1801237150 0.4915634731 0.2500000000 0.1360510756 0.0006058175 5.3929523055 4.2027520723 0.0005232241 0.7500000000 0.0923584150 7.1464804887 5.3929523055 3.6022014339 0.5013624794 0.7500000000 0.0794043497 3.3781970630 5.3929523055 1.2944570693 0.2369512446 0.7500000000 0.0285616841 10.8992291854 5.3929523055 1.2815156626 0.7641553168 0.7500000000 0.0285335208 9.8858347907 1.7976507685 33.4443291309 0.6967980456 0.2500000000 0.7352991488 5.7647937449 1.7976507685 34.8559408689 0.4080848450 0.2500000000 0.7661798975 10.3734605657 5.3929523055 36.1834007993 0.7312927192 0.7500000000 0.7955087631 3.6991877253 5.3929523055 36.3561958912 0.2634626421 0.7500000000 0.7990786702 -0.1382238684 5.3929523055 38.6508516105 -0.0052678304 0.7500000000 0.8493745863 7.1891385754 5.3929523055 39.3026946444 0.5084365269 0.7500000000 0.8639489244 -0.0748647284 1.7976507685 41.3021826533 -0.0005232241 0.2500000000 0.9076415850 7.0451406039 1.7976507685 41.8806169255 0.4986375206 0.2500000000 0.9205956503 10.8134240296 1.7976507685 44.1883612901 0.7630487554 0.2500000000 0.9714383159 3.2923919072 1.7976507685 44.2013026969 0.2358446832 0.2500000000 0.9714664792 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4404 0.0000 0.0002 14.2659 -0.0000 -0.0743 0.0000 0.8738 0.0000 -0.0000 7.1906 0.0000 0.0007 -0.0000 0.1381 -0.0221 -0.0000 45.5049 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.26590 a2= 7.19060 a3= 45.50500 a.u. a = 90.00000 b = 90.18233 g = 90.00000 deg. axis angle 19.27921 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4404 0.0000 0.0002 14.2659 -0.0000 -0.0743 0.0000 0.8738 0.0000 -0.0000 7.1906 0.0000 0.0007 -0.0000 0.1381 -0.0221 -0.0000 45.5049 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.305786302 5.392952305 12.038489229 0.000000000 2 8.426827348 5.392952305 10.626877491 0.000000000 3 3.818160527 1.797650768 9.299417560 0.000000000 4 10.492433367 1.797650768 9.126622468 0.000000000 5 0.063964957 1.797650768 6.854083115 0.000000000 6 7.002482517 1.797650768 6.180123715 0.000000000 7 0.000605818 5.392952305 4.202752072 0.000000000 8 7.146480489 5.392952305 3.602201434 0.000000000 9 3.378197063 5.392952305 1.294457069 0.000000000 10 10.899229185 5.392952305 1.281515663 0.000000000 11 9.885834791 1.797650768 33.444329131 0.000000000 12 5.764793745 1.797650768 34.855940869 0.000000000 13 10.373460566 5.392952305 36.183400799 0.000000000 14 3.699187725 5.392952305 36.356195891 0.000000000 15 -0.138223868 5.392952305 38.650851610 0.000000000 16 7.189138575 5.392952305 39.302694644 0.000000000 17 -0.074864728 1.797650768 41.302182653 0.000000000 18 7.045140604 1.797650768 41.880616925 0.000000000 19 10.813424030 1.797650768 44.188361290 0.000000000 20 3.292391907 1.797650768 44.201302697 0.000000000 === Symmetrized internal coordinates === 1 0.303201954 0.750000000 0.264700851 2 0.591915155 0.750000000 0.233820103 3 0.268707281 0.250000000 0.204491237 4 0.736537358 0.250000000 0.200921330 5 0.005267830 0.250000000 0.150625414 6 0.491563473 0.250000000 0.136051076 7 0.000523224 0.750000000 0.092358415 8 0.501362479 0.750000000 0.079404350 9 0.236951245 0.750000000 0.028561684 10 0.764155317 0.750000000 0.028533521 11 0.696798046 0.250000000 0.735299149 12 0.408084845 0.250000000 0.766179897 13 0.731292719 0.750000000 0.795508763 14 0.263462642 0.750000000 0.799078670 15 -0.005267830 0.750000000 0.849374586 16 0.508436527 0.750000000 0.863948924 17 -0.000523224 0.250000000 0.907641585 18 0.498637521 0.250000000 0.920595650 19 0.763048755 0.250000000 0.971438316 20 0.235844683 0.250000000 0.971466479 === Lattice parameters === a ,b ,c = 14.26589715 7.19060307 45.50499532 Bohr alpha,beta,gamma = 90.00000000 90.18232562 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 3.5953 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 3.5953 -0.0000 -1.0000 -0.0000 0.5000 0.0000 -0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 58 KNXP,KNYP,KNZP = 19 10 58 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 58 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5061 40391 40391 !pwBS kgp_reduced = 40391 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40391 !kgp = 40391 !kgp_reduced = 40391 !|| ista_kngp, iend_kngp = 1, 2020, mp_kngp = 2020, kngp = 40391 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 786 n_rGpv = 19 10 58 mmdim = 38 20 116 !pwBS: g_list size = 38 20 116 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 186623168 186659136 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 186683776 186659328 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1100 -0.3277 0.0689 -0.2500 -0.3750 0.5000 0.5000 2 -0.1100 -0.1092 0.0689 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5070 5070 6227 !# JJT(=sum(iba)) = 10089 MEAN GRV = 3.99971545 !# pwbs kg_gamma = 0 ! iba( 1) = 5019, nbase( 5019, 1) = 6227 ! iba( 2) = 5070, nbase( 5070, 2) = 5721 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2020, mp_kgpm = 2020, kgpm = 40391 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5019 <> !|| ik = 2 iba( 2) = 5070 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002045448260 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2045448260D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40391 newldg = 13389 Ewald sum = 0.201247616601D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 17 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.85500 1 1 2 8 m_XC_cal_potential 0.08700 4 2 3 13 m_ES_WF_in_Rspace(1) 0.03400 42 3 4 15 m_ES_Vnonlocal_W 0.03400 8 4 5 11 betar_dot_Psi 0.02900 12 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 16 evolve_WFs_in_subspace 0.01500 2 7 8 26 m_Force_term_drv_of_flmt 0.01500 1 8 9 10 modified_gram_schmidt 0.01400 4 9 10 4 m_PP_local_part 0.01300 1 10 11 12 energy_eigen_values 0.01100 4 11 12 22 m_CD_softpart 0.00700 1 12 13 23 m_CD_hardpart 0.00100 1 13 14 25 m_CD_mix_pulay 0.00100 1 14 15 6 m_IS_structure_factor 0.00100 1 15 16 28 m_Force_term_Elocal_and_Epc 0.00100 1 16 17 30 m_CD_wd_chgq 0.00100 1 17 <> ---- iteration(total, unitcell, ionic, elelctronic) = 7306 191 1 1 ---- TOTAL ENERGY FOR 7306 -TH ITER= -48.686686122155 edel = 0.299185D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.277503819351 HA= 209.371651032497 XC= -21.981417850788 LO= -506.262873996779 NL= 17.660834272945 EW= 201.247616600619 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1241, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 7306) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06000 23.26 6 1 2 17 decide_correction_vector 0.05400 20.93 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 17.05 54 3 4 20 prepare_Hloc_phi 0.04000 15.50 6 4 5 15 m_ES_Vnonlocal_W 0.03600 13.95 8 5 6 8 m_XC_cal_potential 0.02400 9.30 2 6 7 11 betar_dot_Psi 0.02300 8.91 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.81 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01000 3.88 6 9 10 22 m_CD_softpart 0.00700 2.71 1 10 Total cputime of ( 7306 )-th iteration 0.25800 / 1585.738 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7307 191 1 2 ---- TOTAL ENERGY FOR 7307 -TH ITER= -76.369125495727 edel = -0.276824D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.691746389036 HA= 292.572168449913 XC= -24.305726362575 LO= -599.290460127224 NL= 20.715529554504 EW= 201.247616600619 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 216, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7308 191 1 3 ---- TOTAL ENERGY FOR 7308 -TH ITER= -77.840401238174 edel = -0.147128D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.627828415637 HA= 293.273788204490 XC= -24.391184654713 LO= -599.218477205898 NL= 19.620027401690 EW= 201.247616600619 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7309 191 1 4 ---- TOTAL ENERGY FOR 7309 -TH ITER= -78.186487797051 edel = -0.346087D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.186645667046 HA= 291.688378415587 XC= -24.271230566385 LO= -596.913479148930 NL= 18.875581235013 EW= 201.247616600619 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7310 191 1 5 ---- TOTAL ENERGY FOR 7310 -TH ITER= -78.422782511766 edel = -0.236295D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.350846696875 HA= 287.605230648720 XC= -23.968893126013 LO= -591.325969304167 NL= 17.668385972199 EW= 201.247616600619 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7311 191 1 6 ---- TOTAL ENERGY FOR 7311 -TH ITER= -78.457424165968 edel = -0.346417D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.355038664794 HA= 286.776913636284 XC= -23.968017265969 LO= -590.493304214954 NL= 17.624328413258 EW= 201.247616600619 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7312 191 1 7 ---- TOTAL ENERGY FOR 7312 -TH ITER= -78.522078486047 edel = -0.646543D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.294867770818 HA= 284.407346303341 XC= -23.946408687160 LO= -588.008414953194 NL= 17.482914479531 EW= 201.247616600619 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7313 191 1 8 ---- TOTAL ENERGY FOR 7313 -TH ITER= -78.560579481203 edel = -0.385010D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.188030909132 HA= 282.371901367053 XC= -23.907986680430 LO= -585.863099190824 NL= 17.402957513247 EW= 201.247616600619 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 319, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7314 191 1 9 ---- TOTAL ENERGY FOR 7314 -TH ITER= -78.593246219239 edel = -0.326667D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.144999476704 HA= 279.606259063279 XC= -23.890971812894 LO= -583.119452999366 NL= 17.418303452419 EW= 201.247616600619 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2047, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 7314) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06800 25.47 6 1 2 17 decide_correction_vector 0.05700 21.35 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04100 15.36 54 3 4 20 prepare_Hloc_phi 0.03900 14.61 6 4 5 15 m_ES_Vnonlocal_W 0.03500 13.11 8 5 6 8 m_XC_cal_potential 0.02500 9.36 2 6 7 11 betar_dot_Psi 0.02500 9.36 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.62 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.49 6 9 10 22 m_CD_softpart 0.00800 3.00 1 10 Total cputime of ( 7314 )-th iteration 0.26700 / 1587.815 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7315 191 1 10 ---- TOTAL ENERGY FOR 7315 -TH ITER= -78.599886355109 edel = -0.664014D-02 : SOLVER = SUBMAT + PKOSUGI KI= 30.123063368675 HA= 278.522290417239 XC= -23.882457128468 LO= -582.022066612411 NL= 17.411666999236 EW= 201.247616600619 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2860, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 7315) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06300 24.42 6 1 2 17 decide_correction_vector 0.05600 21.71 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.28 54 3 4 20 prepare_Hloc_phi 0.03800 14.73 6 4 5 15 m_ES_Vnonlocal_W 0.03700 14.34 8 5 6 11 betar_dot_Psi 0.02300 8.91 10 6 7 8 m_XC_cal_potential 0.02300 8.91 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.81 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.26 6 9 10 22 m_CD_softpart 0.00700 2.71 1 10 Total cputime of ( 7315 )-th iteration 0.25800 / 1588.073 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7316 191 1 11 ---- TOTAL ENERGY FOR 7316 -TH ITER= -78.600429057919 edel = -0.542703D-03 : SOLVER = SUBMAT + RMM3 KI= 30.115196342739 HA= 278.565939360250 XC= -23.877740129038 LO= -582.057231125703 NL= 17.405789893215 EW= 201.247616600619 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3315, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 7316) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03400 21.52 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02700 17.09 36 2 3 8 m_XC_cal_potential 0.02300 14.56 2 3 4 11 betar_dot_Psi 0.02000 12.66 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.49 2 5 6 10 modified_gram_schmidt 0.01300 8.23 2 6 7 22 m_CD_softpart 0.00700 4.43 1 7 8 12 energy_eigen_values 0.00400 2.53 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 7316 )-th iteration 0.15800 / 1588.232 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7317 191 1 12 ---- TOTAL ENERGY FOR 7317 -TH ITER= -78.601929109977 edel = -0.150005D-02 : SOLVER = SUBMAT + RMM3 KI= 30.108661867118 HA= 278.365300285280 XC= -23.874388872882 LO= -581.856657172916 NL= 17.407538182804 EW= 201.247616600619 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4472, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7318 191 1 13 ---- TOTAL ENERGY FOR 7318 -TH ITER= -78.604237354710 edel = -0.230824D-02 : SOLVER = SUBMAT + RMM3 KI= 30.079503550698 HA= 277.648321773786 XC= -23.862732844874 LO= -581.109461289501 NL= 17.392514854563 EW= 201.247616600619 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3557, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7319 191 1 14 ---- TOTAL ENERGY FOR 7319 -TH ITER= -78.604953917809 edel = -0.716563D-03 : SOLVER = SUBMAT + RMM3 KI= 30.050223766208 HA= 277.125956109026 XC= -23.851789009434 LO= -580.546062878525 NL= 17.369101494297 EW= 201.247616600619 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 620, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7320 191 1 15 ---- TOTAL ENERGY FOR 7320 -TH ITER= -78.605038715305 edel = -0.847975D-04 : SOLVER = SUBMAT + RMM3 KI= 30.048736843899 HA= 277.208078167752 XC= -23.851768398687 LO= -580.627996612220 NL= 17.370294683333 EW= 201.247616600619 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7321 191 1 16 ---- TOTAL ENERGY FOR 7321 -TH ITER= -78.605103442875 edel = -0.647276D-04 : SOLVER = SUBMAT + RMM3 KI= 30.041049063443 HA= 276.944666535925 XC= -23.848840861799 LO= -580.357511917709 NL= 17.367917136645 EW= 201.247616600619 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7322 191 1 17 ---- TOTAL ENERGY FOR 7322 -TH ITER= -78.605128251362 edel = -0.248085D-04 : SOLVER = SUBMAT + RMM3 KI= 30.043592369836 HA= 276.981851219332 XC= -23.849750331834 LO= -580.398936121515 NL= 17.370498012201 EW= 201.247616600619 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7323 191 1 18 ---- TOTAL ENERGY FOR 7323 -TH ITER= -78.605135730470 edel = -0.747911D-05 : SOLVER = SUBMAT + RMM3 KI= 30.044305845773 HA= 276.978801231073 XC= -23.849862392320 LO= -580.397392654624 NL= 17.371395639009 EW= 201.247616600619 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7324 191 1 19 ---- TOTAL ENERGY FOR 7324 -TH ITER= -78.605138110943 edel = -0.238047D-05 : SOLVER = SUBMAT + RMM3 KI= 30.044949725436 HA= 277.000925219218 XC= -23.850130072342 LO= -580.420222122746 NL= 17.371722538873 EW= 201.247616600619 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7325 191 1 20 ---- TOTAL ENERGY FOR 7325 -TH ITER= -78.605139464088 edel = -0.135314D-05 : SOLVER = SUBMAT + RMM3 KI= 30.044691339658 HA= 277.010994767105 XC= -23.850026208776 LO= -580.429951923458 NL= 17.371535960765 EW= 201.247616600619 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7326 191 1 21 ---- TOTAL ENERGY FOR 7326 -TH ITER= -78.605139985932 edel = -0.521845D-06 : SOLVER = SUBMAT + RMM3 KI= 30.044385421461 HA= 277.006770520382 XC= -23.849921350302 LO= -580.425299525984 NL= 17.371308347892 EW= 201.247616600619 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7327 191 1 22 ---- TOTAL ENERGY FOR 7327 -TH ITER= -78.605140368900 edel = -0.382968D-06 : SOLVER = SUBMAT + RMM3 KI= 30.043977385660 HA= 277.002908879790 XC= -23.849768936750 LO= -580.420966390386 NL= 17.371092092168 EW= 201.247616600619 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7328 191 1 23 ---- TOTAL ENERGY FOR 7328 -TH ITER= -78.605140484409 edel = -0.115509D-06 : SOLVER = SUBMAT + RMM3 KI= 30.043836937020 HA= 277.000925903943 XC= -23.849717362170 LO= -580.418850303555 NL= 17.371047739734 EW= 201.247616600619 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7329 191 1 24 ---- TOTAL ENERGY FOR 7329 -TH ITER= -78.605140538398 edel = -0.539891D-07 : SOLVER = SUBMAT + RMM3 KI= 30.043847185088 HA= 277.001485800017 XC= -23.849720613107 LO= -580.419438018540 NL= 17.371068507526 EW= 201.247616600619 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7330 191 1 25 ---- TOTAL ENERGY FOR 7330 -TH ITER= -78.605140597176 edel = -0.587780D-07 : SOLVER = SUBMAT + RMM3 KI= 30.043873442120 HA= 277.001400683256 XC= -23.849729641157 LO= -580.419395199702 NL= 17.371093517689 EW= 201.247616600619 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7331 191 1 26 ---- TOTAL ENERGY FOR 7331 -TH ITER= -78.605140617809 edel = -0.206328D-07 : SOLVER = SUBMAT + RMM3 KI= 30.043864173296 HA= 277.000713727188 XC= -23.849725520880 LO= -580.418696444721 NL= 17.371086846689 EW= 201.247616600619 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7332 191 1 27 ---- TOTAL ENERGY FOR 7332 -TH ITER= -78.605140632207 edel = -0.143988D-07 : SOLVER = SUBMAT + RMM3 KI= 30.043886194178 HA= 277.001235494683 XC= -23.849732966330 LO= -580.419243596301 NL= 17.371097640943 EW= 201.247616600619 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7333 191 1 28 ---- TOTAL ENERGY FOR 7333 -TH ITER= -78.605140640516 edel = -0.830866D-08 : SOLVER = SUBMAT + RMM3 KI= 30.043884656572 HA= 277.000902947555 XC= -23.849732280133 LO= -580.418907883443 NL= 17.371095318315 EW= 201.247616600619 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7334 191 1 29 ---- TOTAL ENERGY FOR 7334 -TH ITER= -78.605140643692 edel = -0.317559D-08 : SOLVER = SUBMAT + RMM3 KI= 30.043875914537 HA= 277.000734645292 XC= -23.849728489657 LO= -580.418728504515 NL= 17.371089190032 EW= 201.247616600619 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7335 191 1 30 ---- TOTAL ENERGY FOR 7335 -TH ITER= -78.605140647535 edel = -0.384357D-08 : SOLVER = SUBMAT + RMM3 KI= 30.043865059660 HA= 277.000665376260 XC= -23.849724297328 LO= -580.418646904418 NL= 17.371083517672 EW= 201.247616600619 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7336 191 1 31 ---- TOTAL ENERGY FOR 7336 -TH ITER= -78.605140648280 edel = -0.745118D-09 : SOLVER = SUBMAT + RMM3 KI= 30.043863747959 HA= 277.000644356723 XC= -23.849723509589 LO= -580.418623144058 NL= 17.371081300066 EW= 201.247616600619 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.7451D-09 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 7336 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.305786 5.392952 12.038489 0.000085 0.000000 0.001033 0.001036 !forc 2 11 9.885835 1.797651 33.444329 -0.000085 0.000000 -0.001033 0.001036 !forc 3 2 8.426827 5.392952 10.626877 -0.000155 0.000000 0.000838 0.000853 !forc 4 12 5.764794 1.797651 34.855941 0.000155 0.000000 -0.000838 0.000853 !forc 5 4 10.492433 1.797651 9.126622 0.000017 0.000000 0.000696 0.000696 !forc 6 14 3.699188 5.392952 36.356196 -0.000017 0.000000 -0.000696 0.000696 !forc 7 5 0.063965 1.797651 6.854083 0.000001 0.000000 0.000665 0.000665 !forc 8 15 -0.138224 5.392952 38.650852 -0.000001 0.000000 -0.000665 0.000665 !forc 9 3 3.818161 1.797651 9.299418 -0.000004 0.000000 0.000659 0.000659 !forc 10 13 10.373461 5.392952 36.183401 0.000004 0.000000 -0.000659 0.000659 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 40391 newldg = 13389 Ewald sum = 0.201049796441D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 7336) >> no id subroutine name time(sec) r(%) count no(2) 1 13 m_ES_WF_in_Rspace(1) 0.03500 17.24 42 1 2 8 m_XC_cal_potential 0.03500 17.24 3 2 3 15 m_ES_Vnonlocal_W 0.03400 16.75 8 3 4 11 betar_dot_Psi 0.02500 12.32 12 4 5 10 modified_gram_schmidt 0.01600 7.88 4 5 6 16 evolve_WFs_in_subspace 0.01500 7.39 2 6 7 26 m_Force_term_drv_of_flmt 0.01400 6.90 1 7 8 12 energy_eigen_values 0.01100 5.42 4 8 9 22 m_CD_softpart 0.00700 3.45 1 9 10 25 m_CD_mix_pulay 0.00200 0.99 1 10 Total cputime of ( 7336 )-th iteration 0.20300 / 1591.452 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7337 191 2 1 ---- TOTAL ENERGY FOR 7337 -TH ITER= -78.605165267940 edel = -0.246197D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.040647914700 HA= 276.806315762526 XC= -23.848400528663 LO= -580.023527027179 NL= 17.370002169666 EW= 201.049796441011 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 7337) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06300 24.42 6 1 2 17 decide_correction_vector 0.05400 20.93 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.28 54 3 4 20 prepare_Hloc_phi 0.03900 15.12 6 4 5 15 m_ES_Vnonlocal_W 0.03500 13.57 8 5 6 8 m_XC_cal_potential 0.02300 8.91 2 6 7 11 betar_dot_Psi 0.02000 7.75 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.81 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.65 6 9 10 22 m_CD_softpart 0.00800 3.10 1 10 Total cputime of ( 7337 )-th iteration 0.25800 / 1591.710 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7338 191 2 2 ---- TOTAL ENERGY FOR 7338 -TH ITER= -78.605165354108 edel = -0.861682D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.040533437262 HA= 276.796622146628 XC= -23.848363354491 LO= -580.013877271432 NL= 17.370123246914 EW= 201.049796441011 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7339 191 2 3 ---- TOTAL ENERGY FOR 7339 -TH ITER= -78.605165439344 edel = -0.852359D-07 : SOLVER = SUBMAT + RMM3 KI= 30.040578315261 HA= 276.798429033517 XC= -23.848383936704 LO= -580.015750145503 NL= 17.370164853074 EW= 201.049796441011 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 8 Subroutines ( 7339) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03400 21.52 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02800 17.72 36 2 3 8 m_XC_cal_potential 0.02300 14.56 2 3 4 11 betar_dot_Psi 0.02200 13.92 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.49 2 5 6 10 modified_gram_schmidt 0.01300 8.23 2 6 7 22 m_CD_softpart 0.00700 4.43 1 7 8 12 energy_eigen_values 0.00600 3.80 2 8 Total cputime of ( 7339 )-th iteration 0.15800 / 1592.128 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7340 191 2 4 ---- TOTAL ENERGY FOR 7340 -TH ITER= -78.605165506328 edel = -0.669845D-07 : SOLVER = SUBMAT + RMM3 KI= 30.040625016617 HA= 276.800984269144 XC= -23.848400362336 LO= -580.018359746788 NL= 17.370188876023 EW= 201.049796441011 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7341 191 2 5 ---- TOTAL ENERGY FOR 7341 -TH ITER= -78.605165551930 edel = -0.456018D-07 : SOLVER = SUBMAT + RMM3 KI= 30.040699154930 HA= 276.805889638456 XC= -23.848428066137 LO= -580.023365417487 NL= 17.370242697297 EW= 201.049796441011 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7342 191 2 6 ---- TOTAL ENERGY FOR 7342 -TH ITER= -78.605165554114 edel = -0.218444D-08 : SOLVER = SUBMAT + RMM3 KI= 30.040696930819 HA= 276.805847957491 XC= -23.848426077345 LO= -580.023323916839 NL= 17.370243110748 EW= 201.049796441011 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7343 191 2 7 ---- TOTAL ENERGY FOR 7343 -TH ITER= -78.605165554408 edel = -0.293142D-09 : SOLVER = SUBMAT + RMM3 KI= 30.040698917872 HA= 276.805870017343 XC= -23.848426363234 LO= -580.023352798389 NL= 17.370248230989 EW= 201.049796441011 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.2931D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.966900013411D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 7343 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.306083 5.392952 12.042104 0.000008 0.000000 0.000967 0.000967 !forc 2 11 9.885538 1.797651 33.440714 -0.000008 0.000000 -0.000967 0.000967 !forc 3 2 8.426284 5.392952 10.629812 -0.000054 0.000000 0.000765 0.000767 !forc 4 12 5.765337 1.797651 34.853007 0.000054 0.000000 -0.000765 0.000767 !forc 5 3 3.818148 1.797651 9.301723 0.000032 0.000000 0.000715 0.000715 !forc 6 13 10.373473 5.392952 36.181096 -0.000032 0.000000 -0.000715 0.000715 !forc 7 4 10.492492 1.797651 9.129057 -0.000051 0.000000 0.000695 0.000697 !forc 8 14 3.699129 5.392952 36.353761 0.000051 0.000000 -0.000695 0.000697 !forc 9 5 0.063970 1.797651 6.856412 -0.000009 0.000000 0.000560 0.000560 !forc 10 15 -0.138229 5.392952 38.648523 0.000009 0.000000 -0.000560 0.000560 STRESS TENSOR KI 0.0042584129 -0.0000000000 0.0000092357 -0.0000000000 0.0042808049 -0.0000000000 0.0000092357 -0.0000000000 0.0043319736 STRESS TENSOR G1 -0.0004229882 0.0000000000 -0.0000045296 0.0000000000 -0.0004213194 0.0000000000 -0.0000045296 0.0000000000 -0.0004330465 STRESS TENSOR G2 0.0002997592 -0.0000000000 0.0000030032 -0.0000000000 0.0002996785 -0.0000000000 0.0000030032 -0.0000000000 0.0003058163 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014419917 0.0000000000 -0.0000000000 0.0000000000 -0.0014419917 0.0000000000 -0.0000000000 0.0000000000 -0.0014419917 STRESS TENSOR XC -0.0015652207 0.0000000000 -0.0000015264 0.0000000000 -0.0015636327 0.0000000000 -0.0000015264 0.0000000000 -0.0015692219 STRESS TENSOR LO -0.1197839509 0.0000000000 0.0010717180 0.0000000000 -0.1217507858 0.0000000000 0.0010717180 0.0000000000 0.1153587276 STRESS TENSOR HA 0.0577714454 -0.0000000000 -0.0003528569 -0.0000000000 0.0585918975 -0.0000000000 -0.0003528569 -0.0000000000 -0.0570632142 STRESS TENSOR NL 0.0052182219 -0.0000000000 -0.0000528948 -0.0000000000 0.0052231313 -0.0000000000 -0.0000528948 -0.0000000000 0.0051884098 STRESS TENSOR EW 0.0540971648 -0.0000000000 -0.0006736989 -0.0000000000 0.0552226195 -0.0000000000 -0.0006736989 -0.0000000000 -0.0662490419 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000039265 -0.0000000000 -0.0000000232 -0.0000000000 0.0000040349 0.0000000000 -0.0000000232 0.0000000000 -0.0000023671 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000039265 -0.0000000000 -0.0000000232 -0.0000000000 0.0000040349 0.0000000000 -0.0000000232 0.0000000000 -0.0000023671 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.30608287 5.39295231 12.04210426 0.3032232 0.7500000 0.2647803 !ion 2 8.42628372 5.39295231 10.62981169 0.5918774 0.7500000 0.2338846 !ion 3 3.81814791 1.79765077 9.30172274 0.2687067 0.2500000 0.2045419 !ion 4 10.49249228 1.79765077 9.12905705 0.7365418 0.2500000 0.2009748 !ion 5 0.06397005 1.79765077 6.85641191 0.0052685 0.2500000 0.1506766 !ion 6 7.00244450 1.79765077 6.18211329 0.4915610 0.2500000 0.1360948 !ion 7 0.00052160 5.39295231 4.20363801 0.0005174 0.7500000 0.0923779 !ion 8 7.14652045 5.39295231 3.60281283 0.5013654 0.7500000 0.0794178 !ion 9 3.37832961 5.39295231 1.29527257 0.2369606 0.7500000 0.0285796 !ion 10 10.89915376 5.39295231 1.28214669 0.7641501 0.7500000 0.0285474 !ion 11 9.88553823 1.79765077 33.44071410 0.6967768 0.2500000 0.7352197 !ion 12 5.76533737 1.79765077 34.85300667 0.4081226 0.2500000 0.7661154 !ion 13 10.37347318 5.39295231 36.18109562 0.7312933 0.7500000 0.7954581 !ion 14 3.69912881 5.39295231 36.35376131 0.2634582 0.7500000 0.7990252 !ion 15 -0.13822896 5.39295231 38.64852281 -0.0052685 0.7500000 0.8493234 !ion 16 7.18917659 5.39295231 39.30070507 0.5084390 0.7500000 0.8639052 !ion 17 -0.07478051 1.79765077 41.30129672 -0.0005174 0.2500000 0.9076221 !ion 18 7.04510064 1.79765077 41.88000553 0.4986346 0.2500000 0.9205822 !ion 19 10.81329149 1.79765077 44.18754579 0.7630394 0.2500000 0.9714204 !ion 20 3.29246733 1.79765077 44.20067167 0.2358499 0.2500000 0.9714526 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05548385 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.007894 0.018915 0.025903 0.073124 0.084444 0.100886 ik = 2 0.031834 0.044836 0.051469 0.101074 0.102445 0.132192 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.08500 3 1 2 15 m_ES_Vnonlocal_W 0.03300 8 2 3 13 m_ES_WF_in_Rspace(1) 0.03000 36 3 4 11 betar_dot_Psi 0.02100 10 4 5 26 m_Force_term_drv_of_flmt 0.01800 1 5 6 16 evolve_WFs_in_subspace 0.01500 2 6 7 10 modified_gram_schmidt 0.01300 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00600 2 9 10 23 m_CD_hardpart 0.00100 1 10 11 9 m_ESlhxc_potential 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303223 0.750000 0.264780 4.3061 5.3930 12.0421 1 1 1 !** 2 0.591877 0.750000 0.233885 8.4263 5.3930 10.6298 1 1 1 !** 3 0.268707 0.250000 0.204542 3.8181 1.7977 9.3017 1 1 1 !** 4 0.736542 0.250000 0.200975 10.4925 1.7977 9.1291 1 1 1 !** 5 0.005268 0.250000 0.150677 0.0640 1.7977 6.8564 1 1 1 !** 6 0.491561 0.250000 0.136095 7.0024 1.7977 6.1821 1 1 1 !** 7 0.000517 0.750000 0.092378 0.0005 5.3930 4.2036 1 1 1 !** 8 0.501365 0.750000 0.079418 7.1465 5.3930 3.6028 1 1 1 !** 9 0.236961 0.750000 0.028580 3.3783 5.3930 1.2953 1 1 1 !** 10 0.764150 0.750000 0.028547 10.8992 5.3930 1.2821 1 1 1 !** 11 0.696777 0.250000 0.735220 9.8855 1.7977 33.4407 1 1 1 !** 12 0.408123 0.250000 0.766115 5.7653 1.7977 34.8530 1 1 1 !** 13 0.731293 0.750000 0.795458 10.3735 5.3930 36.1811 1 1 1 !** 14 0.263458 0.750000 0.799025 3.6991 5.3930 36.3538 1 1 1 !** 15 -0.005268 0.750000 0.849323 -0.1382 5.3930 38.6485 1 1 1 !** 16 0.508439 0.750000 0.863905 7.1892 5.3930 39.3007 1 1 1 !** 17 -0.000517 0.250000 0.907622 -0.0748 1.7977 41.3013 1 1 1 !** 18 0.498635 0.250000 0.920582 7.0451 1.7977 41.8800 1 1 1 !** 19 0.763039 0.250000 0.971420 10.8133 1.7977 44.1875 1 1 1 !** 20 0.235850 0.250000 0.971453 3.2925 1.7977 44.2007 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2658800035 -0.0000000000 -0.0221163662 b_vector -0.0000000000 7.1906030740 -0.0000000000 c_vector -0.0742589109 0.0000000000 45.5049347256 -- stress tensor obtained from iteration_unit_cell 191 -- -0.0000039265 -0.0000000000 -0.0000000232 -0.0000000000 0.0000040349 0.0000000000 -0.0000000232 0.0000000000 -0.0000023671 -- current cps and pos -- 4.3060828675 5.3929523055 12.0421042554 0.3032231565 0.7500000000 0.2647803040 8.4262837179 5.3929523055 10.6298116888 0.5918773836 0.7500000000 0.2338845650 3.8181479114 1.7976507685 9.3017227432 0.2687066601 0.2500000000 0.2045418945 10.4924922790 1.7976507685 9.1290570532 0.7365417660 0.2500000000 0.2009748335 0.0639700457 1.7976507685 6.8564119119 0.0052684535 0.2500000000 0.1506765908 7.0024445029 1.7976507685 6.1821132867 0.4915610360 0.2500000000 0.1360947965 0.0005216036 5.3929523055 4.2036380081 0.0005174223 0.7500000000 0.0923778811 7.1465204548 5.3929523055 3.6028128329 0.5013653508 0.7500000000 0.0794177870 3.3783296066 5.3929523055 1.2952725704 0.2369606289 0.7500000000 0.0285796098 10.8991537583 5.3929523055 1.2821466909 0.7641501017 0.7500000000 0.0285473855 9.8855382250 1.7976507685 33.4407141040 0.6967768435 0.2500000000 0.7352196960 5.7653373747 1.7976507685 34.8530066706 0.4081226164 0.2500000000 0.7661154350 10.3734731812 5.3929523055 36.1810956162 0.7312933399 0.7500000000 0.7954581055 3.6991288136 5.3929523055 36.3537613062 0.2634582340 0.7500000000 0.7990251665 -0.1382289567 5.3929523055 38.6485228137 -0.0052684535 0.7500000000 0.8493234092 7.1891765896 5.3929523055 39.3007050727 0.5084389640 0.7500000000 0.8639052035 -0.0747805146 1.7976507685 41.3012967175 -0.0005174223 0.2500000000 0.9076221189 7.0451006378 1.7976507685 41.8800055266 0.4986346492 0.2500000000 0.9205822130 10.8132914859 1.7976507685 44.1875457891 0.7630393711 0.2500000000 0.9714203902 3.2924673342 1.7976507685 44.2006716685 0.2358498983 0.2500000000 0.9714526145 -- max. stress : 0.0000040349 -- -- force acting on the unit cell -- a_vector -0.0000560152 -0.0000000000 -0.0000002790 b_vector 0.0000000000 0.0000290131 0.0000000000 c_vector -0.0000007652 0.0000000000 -0.0001077137 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0017450223 0.0000000000 0.0001149454 b_vector -0.0000000000 -0.0009028876 0.0000000000 c_vector 0.0003438774 -0.0000000000 -0.0088293147 max: 0.0088293147 -- new lattice -- a_vector 14.2676250258 -0.0000000000 -0.0220014207 b_vector -0.0000000000 7.1897001864 -0.0000000000 c_vector -0.0739150335 0.0000000000 45.4961054109 -- new cps and pos -- 4.3067030507 5.3922751398 12.0398012809 0.3032231565 0.7500000000 0.2647803040 8.4273969848 5.3922751398 10.6278146820 0.5918773836 0.7500000000 0.2338845650 3.8186871478 1.7974250466 9.2999476650 0.2687066601 0.2500000000 0.2045418945 10.4938466715 1.7974250466 9.1273672453 0.7365417660 0.2500000000 0.2009748335 0.0640310536 1.7974250466 6.8550821465 0.0052684535 0.2500000000 0.1506765908 7.0033490878 1.7974250466 6.1809681656 0.4915610360 0.2500000000 0.1360947965 0.0005542732 5.3922751398 4.2028224342 0.0005174223 0.7500000000 0.0923778811 7.1474226585 5.3922751398 3.6021692579 0.5013653508 0.7500000000 0.0794177870 3.3787529361 5.3922751398 1.2950474695 0.2369606289 0.7500000000 0.0285796098 10.9004970341 5.3922751398 1.2819824727 0.7641501017 0.7500000000 0.0285473855 9.8870069416 1.7974250466 33.4343027093 0.6967768435 0.2500000000 0.7352196960 5.7663130075 1.7974250466 34.8462893081 0.4081226164 0.2500000000 0.7661154350 10.3750228444 5.3922751398 36.1741563251 0.7312933399 0.7500000000 0.7954581055 3.6998633208 5.3922751398 36.3467367449 0.2634582340 0.7500000000 0.7990251665 -0.1379460871 5.3922751398 38.6410232644 -0.0052684535 0.7500000000 0.8493234092 7.1903609045 5.3922751398 39.2931358245 0.5084389640 0.7500000000 0.8639052035 -0.0744693068 1.7974250466 41.2932829767 -0.0005174223 0.2500000000 0.9076221189 7.0462873338 1.7974250466 41.8719347323 0.4986346492 0.2500000000 0.9205822130 10.8149570562 1.7974250466 44.1790565206 0.7630393711 0.2500000000 0.9714203902 3.2932129581 1.7974250466 44.1921215175 0.2358498983 0.2500000000 0.9714526145 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4404 0.0000 0.0002 14.2676 -0.0000 -0.0739 0.0000 0.8739 0.0000 -0.0000 7.1897 0.0000 0.0007 -0.0000 0.1381 -0.0220 -0.0000 45.4961 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.26764 a2= 7.18970 a3= 45.49617 a.u. a = 90.00000 b = 90.18144 g = 90.00000 deg. axis angle 19.28427 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4404 0.0000 0.0002 14.2676 -0.0000 -0.0739 0.0000 0.8739 0.0000 -0.0000 7.1897 0.0000 0.0007 -0.0000 0.1381 -0.0220 -0.0000 45.4961 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.306703051 5.392275140 12.039801281 0.000000000 2 8.427396985 5.392275140 10.627814682 0.000000000 3 3.818687148 1.797425047 9.299947665 0.000000000 4 10.493846672 1.797425047 9.127367245 0.000000000 5 0.064031054 1.797425047 6.855082146 0.000000000 6 7.003349088 1.797425047 6.180968166 0.000000000 7 0.000554273 5.392275140 4.202822434 0.000000000 8 7.147422658 5.392275140 3.602169258 0.000000000 9 3.378752936 5.392275140 1.295047470 0.000000000 10 10.900497034 5.392275140 1.281982473 0.000000000 11 9.887006942 1.797425047 33.434302709 0.000000000 12 5.766313008 1.797425047 34.846289308 0.000000000 13 10.375022844 5.392275140 36.174156325 0.000000000 14 3.699863321 5.392275140 36.346736745 0.000000000 15 -0.137946087 5.392275140 38.641023264 0.000000000 16 7.190360904 5.392275140 39.293135825 0.000000000 17 -0.074469307 1.797425047 41.293282977 0.000000000 18 7.046287334 1.797425047 41.871934732 0.000000000 19 10.814957056 1.797425047 44.179056521 0.000000000 20 3.293212958 1.797425047 44.192121518 0.000000000 === Symmetrized internal coordinates === 1 0.303223156 0.750000000 0.264780304 2 0.591877384 0.750000000 0.233884565 3 0.268706660 0.250000000 0.204541895 4 0.736541766 0.250000000 0.200974834 5 0.005268453 0.250000000 0.150676591 6 0.491561036 0.250000000 0.136094796 7 0.000517422 0.750000000 0.092377881 8 0.501365351 0.750000000 0.079417787 9 0.236960629 0.750000000 0.028579610 10 0.764150102 0.750000000 0.028547386 11 0.696776844 0.250000000 0.735219696 12 0.408122616 0.250000000 0.766115435 13 0.731293340 0.750000000 0.795458105 14 0.263458234 0.750000000 0.799025166 15 -0.005268453 0.750000000 0.849323409 16 0.508438964 0.750000000 0.863905204 17 -0.000517422 0.250000000 0.907622119 18 0.498634649 0.250000000 0.920582213 19 0.763039371 0.250000000 0.971420390 20 0.235849898 0.250000000 0.971452614 === Lattice parameters === a ,b ,c = 14.26764199 7.18970019 45.49616545 Bohr alpha,beta,gamma = 90.00000000 90.18143824 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 3.5949 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 3.5949 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 -0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 58 KNXP,KNYP,KNZP = 19 10 58 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 58 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5061 40379 40379 !pwBS kgp_reduced = 40379 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40379 !kgp = 40379 !kgp_reduced = 40379 !|| ista_kngp, iend_kngp = 1, 2019, mp_kngp = 2019, kngp = 40379 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 786 n_rGpv = 19 10 58 mmdim = 38 20 116 !pwBS: g_list size = 38 20 116 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 131153216 172219520 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 186657856 186684160 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1100 -0.3277 0.0689 -0.2500 -0.3750 0.5000 0.5000 2 -0.1100 -0.1092 0.0689 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5067 5067 6227 !# JJT(=sum(iba)) = 10087 MEAN GRV = 3.99986788 !# pwbs kg_gamma = 0 ! iba( 1) = 5020, nbase( 5020, 1) = 6227 ! iba( 2) = 5067, nbase( 5067, 2) = 5721 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2019, mp_kgpm = 2019, kgpm = 40379 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5020 <> !|| ik = 2 iba( 2) = 5067 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002045851832 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2045851832D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40379 newldg = 13385 Ewald sum = 0.200991326047D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.85700 1 1 2 8 m_XC_cal_potential 0.09700 4 2 3 13 m_ES_WF_in_Rspace(1) 0.03500 42 3 4 15 m_ES_Vnonlocal_W 0.03300 8 4 5 11 betar_dot_Psi 0.02700 12 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01800 1 7 8 10 modified_gram_schmidt 0.01600 4 8 9 16 evolve_WFs_in_subspace 0.01500 2 9 10 4 m_PP_local_part 0.01300 1 10 11 12 energy_eigen_values 0.01200 4 11 12 22 m_CD_softpart 0.00700 1 12 13 23 m_CD_hardpart 0.00100 1 13 14 9 m_ESlhxc_potential 0.00100 2 14 15 30 m_CD_wd_chgq 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 7344 192 1 1 ---- TOTAL ENERGY FOR 7344 -TH ITER= -48.789289052520 edel = 0.298159D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.220348159645 HA= 209.358706101806 XC= -21.969928327298 LO= -506.052660928442 NL= 17.662919894577 EW= 200.991326047192 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 975, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 7344) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05900 22.78 6 1 2 17 decide_correction_vector 0.05700 22.01 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 16.60 54 3 4 15 m_ES_Vnonlocal_W 0.04000 15.44 8 4 5 20 prepare_Hloc_phi 0.03800 14.67 6 5 6 11 betar_dot_Psi 0.03100 11.97 10 6 7 8 m_XC_cal_potential 0.02400 9.27 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.02 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00900 3.47 6 9 10 22 m_CD_softpart 0.00700 2.70 1 10 Total cputime of ( 7344 )-th iteration 0.25900 / 1594.098 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7345 192 1 2 ---- TOTAL ENERGY FOR 7345 -TH ITER= -76.213374777486 edel = -0.274241D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.671306493379 HA= 293.335619492493 XC= -24.248531619548 LO= -599.793903771436 NL= 20.830808580434 EW= 200.991326047192 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 97, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7346 192 1 3 ---- TOTAL ENERGY FOR 7346 -TH ITER= -77.826959805479 edel = -0.161359D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.618373594796 HA= 293.324221858331 XC= -24.379415611324 LO= -599.020870238167 NL= 19.639404543695 EW= 200.991326047192 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7347 192 1 4 ---- TOTAL ENERGY FOR 7347 -TH ITER= -78.177534711571 edel = -0.350575D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.195389567674 HA= 291.587807293861 XC= -24.271890180501 LO= -596.570326812408 NL= 18.890159372612 EW= 200.991326047192 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7348 192 1 5 ---- TOTAL ENERGY FOR 7348 -TH ITER= -78.430406918952 edel = -0.252872D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.317413971525 HA= 287.083905596857 XC= -23.957224596329 LO= -590.497791828150 NL= 17.631963889954 EW= 200.991326047192 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7349 192 1 6 ---- TOTAL ENERGY FOR 7349 -TH ITER= -78.461095071835 edel = -0.306882D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.359247881398 HA= 286.424986741037 XC= -23.969285328039 LO= -589.898964044513 NL= 17.631593631091 EW= 200.991326047192 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7350 192 1 7 ---- TOTAL ENERGY FOR 7350 -TH ITER= -78.525148203094 edel = -0.640531D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.294239685954 HA= 284.008400909999 XC= -23.945927449378 LO= -587.355189405243 NL= 17.482002008381 EW= 200.991326047192 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7351 192 1 8 ---- TOTAL ENERGY FOR 7351 -TH ITER= -78.550389350947 edel = -0.252411D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.228914353225 HA= 282.764408327526 XC= -23.922375960507 LO= -586.045591328457 NL= 17.432929210075 EW= 200.991326047192 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 379, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7352 192 1 9 ---- TOTAL ENERGY FOR 7352 -TH ITER= -78.591525276857 edel = -0.411359D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.128621105521 HA= 279.430542547094 XC= -23.885170173840 LO= -582.658928862010 NL= 17.402084059186 EW= 200.991326047192 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1585, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7353 192 1 10 ---- TOTAL ENERGY FOR 7353 -TH ITER= -78.597665762011 edel = -0.614049D-02 : SOLVER = SUBMAT + PKOSUGI KI= 30.117181468722 HA= 278.548786836182 XC= -23.880807230219 LO= -581.777006730096 NL= 17.402853846208 EW= 200.991326047192 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2812, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7354 192 1 11 ---- TOTAL ENERGY FOR 7354 -TH ITER= -78.600149779461 edel = -0.248402D-02 : SOLVER = SUBMAT + RMM3 KI= 30.115765154352 HA= 278.357412017894 XC= -23.878229042080 LO= -581.593998969282 NL= 17.407575012462 EW= 200.991326047192 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3164, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 7354) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 24.84 8 1 2 11 betar_dot_Psi 0.03100 19.25 10 2 3 13 m_ES_WF_in_Rspace(1) 0.03000 18.63 36 3 4 8 m_XC_cal_potential 0.02400 14.91 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.70 2 5 6 22 m_CD_softpart 0.00700 4.35 1 6 7 12 energy_eigen_values 0.00600 3.73 2 7 8 10 modified_gram_schmidt 0.00300 1.86 2 8 9 25 m_CD_mix_pulay 0.00100 0.62 1 9 Total cputime of ( 7354 )-th iteration 0.16100 / 1596.598 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7355 192 1 12 ---- TOTAL ENERGY FOR 7355 -TH ITER= -78.602033881917 edel = -0.188410D-02 : SOLVER = SUBMAT + RMM3 KI= 30.105624420101 HA= 278.025709746102 XC= -23.873763725835 LO= -581.255214107916 NL= 17.404283738439 EW= 200.991326047192 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4415, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7356 192 1 13 ---- TOTAL ENERGY FOR 7356 -TH ITER= -78.604092733677 edel = -0.205885D-02 : SOLVER = SUBMAT + RMM3 KI= 30.079107736192 HA= 277.443315655441 XC= -23.862519290932 LO= -580.645678384996 NL= 17.390355503426 EW= 200.991326047192 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4049, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7357 192 1 14 ---- TOTAL ENERGY FOR 7357 -TH ITER= -78.604772867343 edel = -0.680134D-03 : SOLVER = SUBMAT + RMM3 KI= 30.061249553592 HA= 277.066965107629 XC= -23.855629050519 LO= -580.243912022676 NL= 17.375227497439 EW= 200.991326047192 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2100, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7358 192 1 15 ---- TOTAL ENERGY FOR 7358 -TH ITER= -78.605000016239 edel = -0.227149D-03 : SOLVER = SUBMAT + RMM3 KI= 30.047230163898 HA= 276.880406757458 XC= -23.851175949207 LO= -580.044564309694 NL= 17.371777274115 EW= 200.991326047192 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7359 192 1 16 ---- TOTAL ENERGY FOR 7359 -TH ITER= -78.605067270398 edel = -0.672542D-04 : SOLVER = SUBMAT + RMM3 KI= 30.038630680852 HA= 276.661697889421 XC= -23.847948256113 LO= -579.815967312813 NL= 17.367193681064 EW= 200.991326047192 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7360 192 1 17 ---- TOTAL ENERGY FOR 7360 -TH ITER= -78.605123655367 edel = -0.563850D-04 : SOLVER = SUBMAT + RMM3 KI= 30.040859025673 HA= 276.732572683333 XC= -23.848815271445 LO= -579.889933867673 NL= 17.368867727553 EW= 200.991326047192 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7361 192 1 18 ---- TOTAL ENERGY FOR 7361 -TH ITER= -78.605133618080 edel = -0.996271D-05 : SOLVER = SUBMAT + RMM3 KI= 30.043226962378 HA= 276.743963238352 XC= -23.849515117053 LO= -579.905434031279 NL= 17.371299282330 EW= 200.991326047192 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7362 192 1 19 ---- TOTAL ENERGY FOR 7362 -TH ITER= -78.605135070530 edel = -0.145245D-05 : SOLVER = SUBMAT + RMM3 KI= 30.043669331652 HA= 276.738958809445 XC= -23.849620391437 LO= -579.900867828302 NL= 17.371398960920 EW= 200.991326047192 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 7362) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 24.55 8 1 2 11 betar_dot_Psi 0.03100 18.56 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 16.77 36 3 4 8 m_XC_cal_potential 0.02400 14.37 2 4 5 16 evolve_WFs_in_subspace 0.01200 7.19 2 5 6 10 modified_gram_schmidt 0.00800 4.79 2 6 7 22 m_CD_softpart 0.00700 4.19 1 7 8 12 energy_eigen_values 0.00500 2.99 2 8 9 23 m_CD_hardpart 0.00100 0.60 1 9 10 25 m_CD_mix_pulay 0.00100 0.60 1 10 Total cputime of ( 7362 )-th iteration 0.16700 / 1597.889 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7363 192 1 20 ---- TOTAL ENERGY FOR 7363 -TH ITER= -78.605136681306 edel = -0.161078D-05 : SOLVER = SUBMAT + RMM3 KI= 30.043307483851 HA= 276.746590038029 XC= -23.849497440276 LO= -579.907961064902 NL= 17.371098254801 EW= 200.991326047192 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7364 192 1 21 ---- TOTAL ENERGY FOR 7364 -TH ITER= -78.605137212590 edel = -0.531284D-06 : SOLVER = SUBMAT + RMM3 KI= 30.043210409640 HA= 276.748989488503 XC= -23.849455870619 LO= -579.910272365576 NL= 17.371065078270 EW= 200.991326047192 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7365 192 1 22 ---- TOTAL ENERGY FOR 7365 -TH ITER= -78.605137418596 edel = -0.206006D-06 : SOLVER = SUBMAT + RMM3 KI= 30.043090407497 HA= 276.748828688049 XC= -23.849410746859 LO= -579.909940805923 NL= 17.370968991447 EW= 200.991326047192 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7366 192 1 23 ---- TOTAL ENERGY FOR 7366 -TH ITER= -78.605137517915 edel = -0.993186D-07 : SOLVER = SUBMAT + RMM3 KI= 30.043012472539 HA= 276.751442231840 XC= -23.849381468237 LO= -579.912467830543 NL= 17.370931029294 EW= 200.991326047192 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7367 192 1 24 ---- TOTAL ENERGY FOR 7367 -TH ITER= -78.605137577504 edel = -0.595884D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042977954119 HA= 276.750249990211 XC= -23.849368423743 LO= -579.911236262354 NL= 17.370913117072 EW= 200.991326047192 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7368 192 1 25 ---- TOTAL ENERGY FOR 7368 -TH ITER= -78.605137609684 edel = -0.321806D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042974920371 HA= 276.749332995058 XC= -23.849365815353 LO= -579.910321430586 NL= 17.370915673634 EW= 200.991326047192 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7369 192 1 26 ---- TOTAL ENERGY FOR 7369 -TH ITER= -78.605137628143 edel = -0.184589D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042962461539 HA= 276.748833066734 XC= -23.849361408158 LO= -579.909809502388 NL= 17.370911706938 EW= 200.991326047192 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7370 192 1 27 ---- TOTAL ENERGY FOR 7370 -TH ITER= -78.605137635282 edel = -0.713896D-08 : SOLVER = SUBMAT + RMM3 KI= 30.042966945366 HA= 276.749126577253 XC= -23.849362791627 LO= -579.910111620511 NL= 17.370917207046 EW= 200.991326047192 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7371 192 1 28 ---- TOTAL ENERGY FOR 7371 -TH ITER= -78.605137647137 edel = -0.118546D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042976362017 HA= 276.749061806648 XC= -23.849366147905 LO= -579.910058835271 NL= 17.370923120183 EW= 200.991326047192 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7372 192 1 29 ---- TOTAL ENERGY FOR 7372 -TH ITER= -78.605137648987 edel = -0.184995D-08 : SOLVER = SUBMAT + RMM3 KI= 30.042969245733 HA= 276.748832441500 XC= -23.849363498578 LO= -579.909820973374 NL= 17.370919088542 EW= 200.991326047192 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1850D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.101889220446D-02 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 7372 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.306703 5.392275 12.039801 0.000046 0.000000 0.001018 0.001019 !forc 2 11 9.887007 1.797425 33.434303 -0.000046 0.000000 -0.001018 0.001019 !forc 3 2 8.427397 5.392275 10.627815 -0.000102 0.000000 0.000809 0.000815 !forc 4 12 5.766313 1.797425 34.846289 0.000102 0.000000 -0.000809 0.000815 !forc 5 4 10.493847 1.797425 9.127367 -0.000018 0.000000 0.000706 0.000707 !forc 6 14 3.699863 5.392275 36.346737 0.000018 0.000000 -0.000706 0.000707 !forc 7 13 10.375023 5.392275 36.174156 -0.000013 0.000000 -0.000687 0.000687 !forc 8 3 3.818687 1.797425 9.299948 0.000013 0.000000 0.000687 0.000687 !forc 9 5 0.064031 1.797425 6.855082 -0.000008 0.000000 0.000621 0.000621 !forc 10 15 -0.137946 5.392275 38.641023 0.000008 0.000000 -0.000621 0.000621 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 40379 newldg = 13385 Ewald sum = 0.200795368311D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 7372) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 19.71 8 1 2 11 betar_dot_Psi 0.03800 18.27 12 2 3 8 m_XC_cal_potential 0.03500 16.83 3 3 4 13 m_ES_WF_in_Rspace(1) 0.03300 15.87 42 4 5 26 m_Force_term_drv_of_flmt 0.01600 7.69 1 5 6 16 evolve_WFs_in_subspace 0.01300 6.25 2 6 7 12 energy_eigen_values 0.01100 5.29 4 7 8 22 m_CD_softpart 0.00700 3.37 1 8 9 10 modified_gram_schmidt 0.00400 1.92 4 9 10 25 m_CD_mix_pulay 0.00200 0.96 1 10 Total cputime of ( 7372 )-th iteration 0.20800 / 1599.552 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7373 192 2 1 ---- TOTAL ENERGY FOR 7373 -TH ITER= -78.605161527024 edel = -0.238780D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.039774766541 HA= 276.556031673257 XC= -23.848046465890 LO= -579.518140492479 NL= 17.369850680383 EW= 200.795368311164 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 7373) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05900 22.69 6 1 2 17 decide_correction_vector 0.05500 21.15 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04500 17.31 54 3 4 15 m_ES_Vnonlocal_W 0.04100 15.77 8 4 5 20 prepare_Hloc_phi 0.04000 15.38 6 5 6 11 betar_dot_Psi 0.03000 11.54 10 6 7 8 m_XC_cal_potential 0.02300 8.85 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.38 2 8 9 22 m_CD_softpart 0.00800 3.08 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.69 6 10 Total cputime of ( 7373 )-th iteration 0.26000 / 1599.813 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7374 192 2 2 ---- TOTAL ENERGY FOR 7374 -TH ITER= -78.605161585012 edel = -0.579881D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.039651521027 HA= 276.546312533951 XC= -23.848006694410 LO= -579.508456041662 NL= 17.369968784919 EW= 200.795368311164 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7375 192 2 3 ---- TOTAL ENERGY FOR 7375 -TH ITER= -78.605161676337 edel = -0.913257D-07 : SOLVER = SUBMAT + RMM3 KI= 30.039696513311 HA= 276.548144822192 XC= -23.848027192362 LO= -579.510352933059 NL= 17.370008802416 EW= 200.795368311164 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 7375) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.62 8 1 2 11 betar_dot_Psi 0.03200 20.00 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 18.13 36 3 4 8 m_XC_cal_potential 0.02200 13.75 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.12 2 5 6 22 m_CD_softpart 0.00700 4.38 1 6 7 12 energy_eigen_values 0.00600 3.75 2 7 8 10 modified_gram_schmidt 0.00200 1.25 2 8 9 9 m_ESlhxc_potential 0.00100 0.62 1 9 10 23 m_CD_hardpart 0.00100 0.62 1 10 Total cputime of ( 7375 )-th iteration 0.16000 / 1600.233 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7376 192 2 4 ---- TOTAL ENERGY FOR 7376 -TH ITER= -78.605161744327 edel = -0.679896D-07 : SOLVER = SUBMAT + RMM3 KI= 30.039741638629 HA= 276.550674098410 XC= -23.848043072392 LO= -579.512934304620 NL= 17.370031584482 EW= 200.795368311164 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7377 192 2 5 ---- TOTAL ENERGY FOR 7377 -TH ITER= -78.605161793984 edel = -0.496567D-07 : SOLVER = SUBMAT + RMM3 KI= 30.039815819524 HA= 276.555593520566 XC= -23.848070745564 LO= -579.517953455536 NL= 17.370084755863 EW= 200.795368311164 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7378 192 2 6 ---- TOTAL ENERGY FOR 7378 -TH ITER= -78.605161789209 edel = 0.477506D-08 : SOLVER = SUBMAT + RMM3 KI= 30.039814606665 HA= 276.555594510720 XC= -23.848069220480 LO= -579.517955947865 NL= 17.370085950588 EW= 200.795368311164 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7379 192 2 7 ---- TOTAL ENERGY FOR 7379 -TH ITER= -78.605161789474 edel = -0.265175D-09 : SOLVER = SUBMAT + RMM3 KI= 30.039817733491 HA= 276.555676577484 XC= -23.848069894375 LO= -579.518045958642 NL= 17.370091441404 EW= 200.795368311164 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.2652D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.949310730508D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 7379 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.306863 5.392275 12.043364 0.000003 0.000000 0.000949 0.000949 !forc 2 11 9.886847 1.797425 33.430740 -0.000003 0.000000 -0.000949 0.000949 !forc 3 2 8.427039 5.392275 10.630646 -0.000053 0.000000 0.000759 0.000761 !forc 4 12 5.766671 1.797425 34.843458 0.000053 0.000000 -0.000759 0.000761 !forc 5 3 3.818733 1.797425 9.302351 0.000036 0.000000 0.000713 0.000714 !forc 6 13 10.374977 5.392275 36.171753 -0.000036 0.000000 -0.000713 0.000714 !forc 7 4 10.493784 1.797425 9.129839 -0.000050 0.000000 0.000682 0.000684 !forc 8 14 3.699926 5.392275 36.344265 0.000050 0.000000 -0.000682 0.000684 !forc 9 5 0.064003 1.797425 6.857254 -0.000014 0.000000 0.000554 0.000554 !forc 10 15 -0.137918 5.392275 38.638851 0.000014 0.000000 -0.000554 0.000554 STRESS TENSOR KI 0.0042588483 0.0000000000 0.0000092411 0.0000000000 0.0042819299 -0.0000000000 0.0000092411 -0.0000000000 0.0043325751 STRESS TENSOR G1 -0.0004230699 -0.0000000000 -0.0000045323 -0.0000000000 -0.0004214039 0.0000000000 -0.0000045323 0.0000000000 -0.0004331187 STRESS TENSOR G2 0.0002998170 0.0000000000 0.0000030050 0.0000000000 0.0002997380 -0.0000000000 0.0000030050 -0.0000000000 0.0003058671 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014422526 -0.0000000000 0.0000000000 -0.0000000000 -0.0014422526 0.0000000000 0.0000000000 0.0000000000 -0.0014422526 STRESS TENSOR XC -0.0015655055 -0.0000000000 -0.0000015273 -0.0000000000 -0.0015639186 0.0000000000 -0.0000015273 0.0000000000 -0.0015695043 STRESS TENSOR LO -0.1196972478 -0.0000000000 0.0010699777 -0.0000000000 -0.1216668117 0.0000000000 0.0010699777 0.0000000000 0.1152716204 STRESS TENSOR HA 0.0577284822 0.0000000000 -0.0003519153 0.0000000000 0.0585500424 -0.0000000000 -0.0003519153 -0.0000000000 -0.0570204224 STRESS TENSOR NL 0.0052191296 0.0000000000 -0.0000528800 0.0000000000 0.0052241183 -0.0000000000 -0.0000528800 -0.0000000000 0.0051893334 STRESS TENSOR EW 0.0540520124 0.0000000000 -0.0006729174 0.0000000000 0.0551789219 -0.0000000000 -0.0006729174 -0.0000000000 -0.0662062105 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000042809 0.0000000000 -0.0000000212 0.0000000000 0.0000042822 0.0000000000 -0.0000000212 0.0000000000 -0.0000026082 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000042809 0.0000000000 -0.0000000212 0.0000000000 0.0000042822 0.0000000000 -0.0000000212 0.0000000000 -0.0000026082 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.30686324 5.39227514 12.04336380 0.3032348 0.7500000 0.2648586 !ion 2 8.42703924 5.39227514 10.63064552 0.5918526 0.7500000 0.2339468 !ion 3 3.81873343 1.79742505 9.30235111 0.2687102 0.2500000 0.2045947 !ion 4 10.49378403 1.79742505 9.12983922 0.7365377 0.2500000 0.2010292 !ion 5 0.06400298 1.79742505 6.85725393 0.0052667 0.2500000 0.1507243 !ion 6 7.00334504 1.79742505 6.18282828 0.4915610 0.2500000 0.1361357 !ion 7 0.00048438 5.39227514 4.20385535 0.0005126 0.7500000 0.0924006 !ion 8 7.14747036 5.39227514 3.60296361 0.5013688 0.7500000 0.0794352 !ion 9 3.37884014 5.39227514 1.29569458 0.2369668 0.7500000 0.0285938 !ion 10 10.90043147 5.39227514 1.28244104 0.7641456 0.7500000 0.0285575 !ion 11 9.88684675 1.79742505 33.43074019 0.6967652 0.2500000 0.7351414 !ion 12 5.76667076 1.79742505 34.84345847 0.4081474 0.2500000 0.7660532 !ion 13 10.37497656 5.39227514 36.17175288 0.7312898 0.7500000 0.7954053 !ion 14 3.69992596 5.39227514 36.34426477 0.2634623 0.7500000 0.7989708 !ion 15 -0.13791801 5.39227514 38.63885148 -0.0052667 0.7500000 0.8492757 !ion 16 7.19036496 5.39227514 39.29127571 0.5084390 0.7500000 0.8638643 !ion 17 -0.07439941 1.79742505 41.29225006 -0.0005126 0.2500000 0.9075994 !ion 18 7.04623963 1.79742505 41.87114038 0.4986312 0.2500000 0.9205648 !ion 19 10.81486985 1.79742505 44.17840941 0.7630332 0.2500000 0.9714062 !ion 20 3.29327852 1.79742505 44.19166295 0.2358544 0.2500000 0.9714425 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05600337 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.007938 0.018959 0.025942 0.073175 0.084491 0.100929 ik = 2 0.031879 0.044878 0.051514 0.101148 0.102527 0.132259 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 10 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.04100 8 2 3 11 betar_dot_Psi 0.03100 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02700 36 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01400 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00500 2 8 9 10 modified_gram_schmidt 0.00200 2 9 10 23 m_CD_hardpart 0.00100 1 10 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303235 0.750000 0.264859 4.3069 5.3923 12.0434 1 1 1 !** 2 0.591853 0.750000 0.233947 8.4270 5.3923 10.6306 1 1 1 !** 3 0.268710 0.250000 0.204595 3.8187 1.7974 9.3024 1 1 1 !** 4 0.736538 0.250000 0.201029 10.4938 1.7974 9.1298 1 1 1 !** 5 0.005267 0.250000 0.150724 0.0640 1.7974 6.8573 1 1 1 !** 6 0.491561 0.250000 0.136136 7.0033 1.7974 6.1828 1 1 1 !** 7 0.000513 0.750000 0.092401 0.0005 5.3923 4.2039 1 1 1 !** 8 0.501369 0.750000 0.079435 7.1475 5.3923 3.6030 1 1 1 !** 9 0.236967 0.750000 0.028594 3.3788 5.3923 1.2957 1 1 1 !** 10 0.764146 0.750000 0.028557 10.9004 5.3923 1.2824 1 1 1 !** 11 0.696765 0.250000 0.735141 9.8868 1.7974 33.4307 1 1 1 !** 12 0.408147 0.250000 0.766053 5.7667 1.7974 34.8435 1 1 1 !** 13 0.731290 0.750000 0.795405 10.3750 5.3923 36.1718 1 1 1 !** 14 0.263462 0.750000 0.798971 3.6999 5.3923 36.3443 1 1 1 !** 15 -0.005267 0.750000 0.849276 -0.1379 5.3923 38.6389 1 1 1 !** 16 0.508439 0.750000 0.863864 7.1904 5.3923 39.2913 1 1 1 !** 17 -0.000513 0.250000 0.907599 -0.0744 1.7974 41.2923 1 1 1 !** 18 0.498631 0.250000 0.920565 7.0462 1.7974 41.8711 1 1 1 !** 19 0.763033 0.250000 0.971406 10.8149 1.7974 44.1784 1 1 1 !** 20 0.235854 0.250000 0.971443 3.2933 1.7974 44.1917 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2676250258 -0.0000000000 -0.0220014207 b_vector -0.0000000000 7.1897001864 -0.0000000000 c_vector -0.0739150335 0.0000000000 45.4961054109 -- stress tensor obtained from iteration_unit_cell 192 -- -0.0000042809 0.0000000000 -0.0000000212 0.0000000000 0.0000042822 0.0000000000 -0.0000000212 0.0000000000 -0.0000026082 -- current cps and pos -- 4.3068632430 5.3922751398 12.0433638038 0.3032347898 0.7500000000 0.2648586135 8.4270392357 5.3922751398 10.6306455158 0.5918526317 0.7500000000 0.2339467745 3.8187334339 1.7974250466 9.3023511105 0.2687101780 0.2500000000 0.2045947237 10.4937840335 1.7974250466 9.1298392203 0.7365376572 0.2500000000 0.2010291653 0.0640029753 1.7974250466 6.8572539349 0.0052667328 0.2500000000 0.1507243257 7.0033450358 1.7974250466 6.1828282762 0.4915609638 0.2500000000 0.1361356815 0.0004843773 5.3922751398 4.2038553505 0.0005126410 0.7500000000 0.0924005822 7.1474703592 5.3922751398 3.6029636072 0.5013687846 0.7500000000 0.0794352484 3.3788401444 5.3922751398 1.2956945757 0.2369668149 0.7500000000 0.0285938361 10.9004314704 5.3922751398 1.2824410371 0.7641455587 0.7500000000 0.0285574625 9.8868467493 1.7974250466 33.4307401863 0.6967652102 0.2500000000 0.7351413865 5.7666707566 1.7974250466 34.8434584744 0.4081473683 0.2500000000 0.7660532255 10.3749765584 5.3922751398 36.1717528796 0.7312898220 0.7500000000 0.7954052763 3.6999259588 5.3922751398 36.3442647698 0.2634623428 0.7500000000 0.7989708347 -0.1379180088 5.3922751398 38.6388514760 -0.0052667328 0.7500000000 0.8492756743 7.1903649565 5.3922751398 39.2912757139 0.5084390362 0.7500000000 0.8638643185 -0.0743994108 1.7974250466 41.2922500604 -0.0005126410 0.2500000000 0.9075994178 7.0462396331 1.7974250466 41.8711403829 0.4986312154 0.2500000000 0.9205647516 10.8148698479 1.7974250466 44.1784094145 0.7630331851 0.2500000000 0.9714061639 3.2932785219 1.7974250466 44.1916629531 0.2358544413 0.2500000000 0.9714425375 -- max. stress : 0.0000042822 -- -- force acting on the unit cell -- a_vector -0.0000610771 -0.0000000000 -0.0000002456 b_vector 0.0000000000 0.0000307879 0.0000000000 c_vector -0.0000006497 0.0000000000 -0.0001186636 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0019281713 0.0000000000 0.0001270199 b_vector -0.0000000000 -0.0009984977 0.0000000000 c_vector 0.0003800086 -0.0000000000 -0.0097516842 max: 0.0097516842 -- new lattice -- a_vector 14.2695531972 -0.0000000000 -0.0218744008 b_vector -0.0000000000 7.1887016887 -0.0000000000 c_vector -0.0735350250 0.0000000000 45.4863537267 -- new cps and pos -- 4.3075485802 5.3915262665 12.0408195031 0.3032347898 0.7500000000 0.2648586135 8.4282693307 5.3915262665 10.6284393178 0.5918526317 0.7500000000 0.2339467745 3.8193293009 1.7971754222 9.3003900989 0.2687101780 0.2500000000 0.2045947237 10.4952805971 1.7971754222 9.1279724023 0.7365376572 0.2500000000 0.2010291653 0.0640704070 1.7971754222 6.8557847879 0.0052667328 0.2500000000 0.1507243257 7.0043445822 1.7971754222 6.1815631621 0.4915609638 0.2500000000 0.1361356815 0.0005204788 5.3915262665 4.2029543543 0.0005126410 0.7500000000 0.0924005822 7.1484672702 5.3915262665 3.6022526636 0.5013687846 0.7500000000 0.0794352484 3.3793079229 5.3915262665 1.2954458371 0.2369668149 0.7500000000 0.0285938361 10.9019157261 5.3915262665 1.2822596154 0.7641455587 0.7500000000 0.0285574625 9.8884695920 1.7971754222 33.4236598227 0.6967652102 0.2500000000 0.7351413865 5.7677488414 1.7971754222 34.8360400081 0.4081473683 0.2500000000 0.7660532255 10.3766888712 5.3915262665 36.1640892270 0.7312898220 0.7500000000 0.7954052763 3.7007375751 5.3915262665 36.3365069235 0.2634623428 0.7500000000 0.7989708347 -0.1376054320 5.3915262665 38.6305689388 -0.0052667328 0.7500000000 0.8492756743 7.1916735899 5.3915262665 39.2829161638 0.5084390362 0.7500000000 0.8638643185 -0.0740555037 1.7971754222 41.2833993724 -0.0005126410 0.2500000000 0.9075994178 7.0475509020 1.7971754222 41.8622266623 0.4986312154 0.2500000000 0.9205647516 10.8167102493 1.7971754222 44.1690334887 0.7630331851 0.2500000000 0.9714061639 3.2941024461 1.7971754222 44.1822197105 0.2358544413 0.2500000000 0.9714425375 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4403 0.0000 0.0002 14.2696 -0.0000 -0.0735 0.0000 0.8740 0.0000 -0.0000 7.1887 0.0000 0.0007 -0.0000 0.1381 -0.0219 -0.0000 45.4864 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.26957 a2= 7.18870 a3= 45.48641 a.u. a = 90.00000 b = 90.18046 g = 90.00000 deg. axis angle 19.28985 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4403 0.0000 0.0002 14.2696 -0.0000 -0.0735 0.0000 0.8740 0.0000 -0.0000 7.1887 0.0000 0.0007 -0.0000 0.1381 -0.0219 -0.0000 45.4864 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.307548580 5.391526267 12.040819503 0.000000000 2 8.428269331 5.391526267 10.628439318 0.000000000 3 3.819329301 1.797175422 9.300390099 0.000000000 4 10.495280597 1.797175422 9.127972402 0.000000000 5 0.064070407 1.797175422 6.855784788 0.000000000 6 7.004344582 1.797175422 6.181563162 0.000000000 7 0.000520479 5.391526267 4.202954354 0.000000000 8 7.148467270 5.391526267 3.602252664 0.000000000 9 3.379307923 5.391526267 1.295445837 0.000000000 10 10.901915726 5.391526267 1.282259615 0.000000000 11 9.888469592 1.797175422 33.423659823 0.000000000 12 5.767748841 1.797175422 34.836040008 0.000000000 13 10.376688871 5.391526267 36.164089227 0.000000000 14 3.700737575 5.391526267 36.336506924 0.000000000 15 -0.137605432 5.391526267 38.630568939 0.000000000 16 7.191673590 5.391526267 39.282916164 0.000000000 17 -0.074055504 1.797175422 41.283399372 0.000000000 18 7.047550902 1.797175422 41.862226662 0.000000000 19 10.816710249 1.797175422 44.169033489 0.000000000 20 3.294102446 1.797175422 44.182219710 0.000000000 === Symmetrized internal coordinates === 1 0.303234790 0.750000000 0.264858614 2 0.591852632 0.750000000 0.233946775 3 0.268710178 0.250000000 0.204594724 4 0.736537657 0.250000000 0.201029165 5 0.005266733 0.250000000 0.150724326 6 0.491560964 0.250000000 0.136135682 7 0.000512641 0.750000000 0.092400582 8 0.501368785 0.750000000 0.079435248 9 0.236966815 0.750000000 0.028593836 10 0.764145559 0.750000000 0.028557463 11 0.696765210 0.250000000 0.735141386 12 0.408147368 0.250000000 0.766053225 13 0.731289822 0.750000000 0.795405276 14 0.263462343 0.750000000 0.798970835 15 -0.005266733 0.750000000 0.849275674 16 0.508439036 0.750000000 0.863864318 17 -0.000512641 0.250000000 0.907599418 18 0.498631215 0.250000000 0.920564752 19 0.763033185 0.250000000 0.971406164 20 0.235854441 0.250000000 0.971442537 === Lattice parameters === a ,b ,c = 14.26956996 7.18870169 45.48641317 Bohr alpha,beta,gamma = 90.00000000 90.18045758 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 -0.0000 3.5944 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 3.5944 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 58 KNXP,KNYP,KNZP = 19 10 58 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 58 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5059 40369 40369 !pwBS kgp_reduced = 40369 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40369 !kgp = 40369 !kgp_reduced = 40369 !|| ista_kngp, iend_kngp = 1, 2019, mp_kngp = 2019, kngp = 40369 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 786 n_rGpv = 19 10 58 mmdim = 38 20 116 !pwBS: g_list size = 38 20 116 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 186688448 187593344 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 181739328 187290752 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1100 -0.3278 0.0689 -0.2500 -0.3750 0.5000 0.5000 2 -0.1100 -0.1093 0.0689 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5067 5067 6227 !# JJT(=sum(iba)) = 10088 MEAN GRV = 3.99995357 !# pwbs kg_gamma = 0 ! iba( 1) = 5021, nbase( 5021, 1) = 6227 ! iba( 2) = 5067, nbase( 5067, 2) = 5717 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2019, mp_kgpm = 2019, kgpm = 40369 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5021 <> !|| ik = 2 iba( 2) = 5067 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002046298063 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2046298063D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40369 newldg = 13381 Ewald sum = 0.200730872750D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 13 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.85500 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 15 m_ES_Vnonlocal_W 0.04100 8 3 4 11 betar_dot_Psi 0.03700 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03200 42 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 16 evolve_WFs_in_subspace 0.01400 2 8 9 4 m_PP_local_part 0.01400 1 9 10 12 energy_eigen_values 0.01100 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00400 4 12 13 23 m_CD_hardpart 0.00100 1 13 <> ---- iteration(total, unitcell, ionic, elelctronic) = 7380 193 1 1 ---- TOTAL ENERGY FOR 7380 -TH ITER= -48.682409904380 edel = 0.299228D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.221636949074 HA= 208.593534315134 XC= -21.958368318791 LO= -504.871190455404 NL= 17.601104855847 EW= 200.730872749760 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 943, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 7380) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06000 23.26 6 1 2 17 decide_correction_vector 0.05600 21.71 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04100 15.89 54 3 4 20 prepare_Hloc_phi 0.03900 15.12 6 4 5 15 m_ES_Vnonlocal_W 0.03800 14.73 8 5 6 8 m_XC_cal_potential 0.02400 9.30 2 6 7 11 betar_dot_Psi 0.02200 8.53 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.81 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.26 6 9 10 22 m_CD_softpart 0.00700 2.71 1 10 Total cputime of ( 7380 )-th iteration 0.25800 / 1602.188 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7381 193 1 2 ---- TOTAL ENERGY FOR 7381 -TH ITER= -76.080977577499 edel = -0.273986D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.677641496264 HA= 295.292642071720 XC= -24.246999260286 LO= -601.358310268958 NL= 20.823177008197 EW= 200.730872749760 PC= 0.000000000000 EN= -0.000001374196 PHYSICALLY CORRECT ENERGY = -76.080976890401 ### Warning(4202): Number of <> = 81, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7382 193 1 3 ---- TOTAL ENERGY FOR 7382 -TH ITER= -77.818553408882 edel = -0.173758D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.621683366478 HA= 293.028458102046 XC= -24.376944191904 LO= -598.469299928263 NL= 19.646676493000 EW= 200.730872749760 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7383 193 1 4 ---- TOTAL ENERGY FOR 7383 -TH ITER= -78.192323761258 edel = -0.373770D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.194767928789 HA= 290.906704156089 XC= -24.271363330905 LO= -595.651448266225 NL= 18.898143001234 EW= 200.730872749760 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 7383) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.07100 25.91 6 1 2 17 decide_correction_vector 0.06000 21.90 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 16.06 54 3 4 20 prepare_Hloc_phi 0.04100 14.96 6 4 5 15 m_ES_Vnonlocal_W 0.03300 12.04 8 5 6 11 betar_dot_Psi 0.02400 8.76 10 6 7 8 m_XC_cal_potential 0.02300 8.39 2 7 8 19 m_ES_orthogonal_phi_to_WFs 0.01800 6.57 6 8 9 16 evolve_WFs_in_subspace 0.01500 5.47 2 9 10 22 m_CD_softpart 0.00800 2.92 1 10 Total cputime of ( 7383 )-th iteration 0.27400 / 1602.980 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7384 193 1 5 ---- TOTAL ENERGY FOR 7384 -TH ITER= -78.429441992610 edel = -0.237118D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.315708494098 HA= 286.862139259395 XC= -23.956355020831 LO= -590.011574135652 NL= 17.629766660620 EW= 200.730872749760 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 7384) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06200 23.94 6 1 2 17 decide_correction_vector 0.05600 21.62 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 16.99 54 3 4 20 prepare_Hloc_phi 0.04000 15.44 6 4 5 15 m_ES_Vnonlocal_W 0.03300 12.74 8 5 6 11 betar_dot_Psi 0.02400 9.27 10 6 7 8 m_XC_cal_potential 0.02400 9.27 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.79 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.63 6 9 10 22 m_CD_softpart 0.00700 2.70 1 10 Total cputime of ( 7384 )-th iteration 0.25900 / 1603.239 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7385 193 1 6 ---- TOTAL ENERGY FOR 7385 -TH ITER= -78.459607175497 edel = -0.301652D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.340889296412 HA= 286.185417745451 XC= -23.962556769487 LO= -589.368166271189 NL= 17.613936073557 EW= 200.730872749760 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7386 193 1 7 ---- TOTAL ENERGY FOR 7386 -TH ITER= -78.527960670353 edel = -0.683535D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.295117232326 HA= 283.614976641300 XC= -23.946536431148 LO= -586.702056306859 NL= 17.479665444269 EW= 200.730872749760 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7387 193 1 8 ---- TOTAL ENERGY FOR 7387 -TH ITER= -78.545416369706 edel = -0.174557D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.245820063675 HA= 282.775549036318 XC= -23.928468714880 LO= -585.806173487070 NL= 17.436983982490 EW= 200.730872749760 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 266, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7388 193 1 9 ---- TOTAL ENERGY FOR 7388 -TH ITER= -78.580214432379 edel = -0.347981D-01 : SOLVER = SUBMAT + RMM3 KI= 30.163020894402 HA= 280.425405514050 XC= -23.896508496718 LO= -583.415800421867 NL= 17.412795327994 EW= 200.730872749760 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1227, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 7388) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03400 21.52 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02600 16.46 36 2 3 11 betar_dot_Psi 0.02600 16.46 10 3 4 8 m_XC_cal_potential 0.02400 15.19 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.49 2 5 6 10 modified_gram_schmidt 0.01100 6.96 2 6 7 22 m_CD_softpart 0.00700 4.43 1 7 8 12 energy_eigen_values 0.00400 2.53 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 7388 )-th iteration 0.15800 / 1604.176 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7389 193 1 10 ---- TOTAL ENERGY FOR 7389 -TH ITER= -78.591041454750 edel = -0.108270D-01 : SOLVER = SUBMAT + RMM3 KI= 30.130245044107 HA= 279.247142670226 XC= -23.884561936979 LO= -582.219126704900 NL= 17.404386723035 EW= 200.730872749760 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 633, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7390 193 1 11 ---- TOTAL ENERGY FOR 7390 -TH ITER= -78.594151406552 edel = -0.310995D-02 : SOLVER = SUBMAT + RMM3 KI= 30.139367047565 HA= 279.141811014255 XC= -23.887289263311 LO= -582.131213131486 NL= 17.412300176665 EW= 200.730872749760 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2979, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7391 193 1 12 ---- TOTAL ENERGY FOR 7391 -TH ITER= -78.597849375738 edel = -0.369797D-02 : SOLVER = SUBMAT + RMM3 KI= 30.128221740454 HA= 278.227011054832 XC= -23.882301142736 LO= -581.211771343990 NL= 17.410117565942 EW= 200.730872749760 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3877, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7392 193 1 13 ---- TOTAL ENERGY FOR 7392 -TH ITER= -78.603842105253 edel = -0.599273D-02 : SOLVER = SUBMAT + RMM3 KI= 30.082932845307 HA= 277.091258229413 XC= -23.864289945241 LO= -580.035864696401 NL= 17.391248711909 EW= 200.730872749760 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4283, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7393 193 1 14 ---- TOTAL ENERGY FOR 7393 -TH ITER= -78.604557941444 edel = -0.715836D-03 : SOLVER = SUBMAT + RMM3 KI= 30.060101897570 HA= 276.483413967057 XC= -23.854768033433 LO= -579.404827306854 NL= 17.380648784456 EW= 200.730872749760 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2480, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7394 193 1 15 ---- TOTAL ENERGY FOR 7394 -TH ITER= -78.604960033986 edel = -0.402093D-03 : SOLVER = SUBMAT + RMM3 KI= 30.054103174684 HA= 276.723657532899 XC= -23.853133194542 LO= -579.633940596216 NL= 17.373480299429 EW= 200.730872749760 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2172, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7395 193 1 16 ---- TOTAL ENERGY FOR 7395 -TH ITER= -78.605034944884 edel = -0.749109D-04 : SOLVER = SUBMAT + RMM3 KI= 30.046276897121 HA= 276.638333656191 XC= -23.850406350938 LO= -579.540453627287 NL= 17.370341730270 EW= 200.730872749760 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7396 193 1 17 ---- TOTAL ENERGY FOR 7396 -TH ITER= -78.605061824095 edel = -0.268792D-04 : SOLVER = SUBMAT + RMM3 KI= 30.049097501750 HA= 276.718175184469 XC= -23.851991993567 LO= -579.623910841563 NL= 17.372695575056 EW= 200.730872749760 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7397 193 1 18 ---- TOTAL ENERGY FOR 7397 -TH ITER= -78.605110580156 edel = -0.487561D-04 : SOLVER = SUBMAT + RMM3 KI= 30.045492334158 HA= 276.627082274441 XC= -23.850566111414 LO= -579.528436215431 NL= 17.370444388329 EW= 200.730872749760 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7398 193 1 19 ---- TOTAL ENERGY FOR 7398 -TH ITER= -78.605156562185 edel = -0.459820D-04 : SOLVER = SUBMAT + RMM3 KI= 30.043648961326 HA= 276.562333015252 XC= -23.849677786622 LO= -579.463087332043 NL= 17.370753830142 EW= 200.730872749760 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7399 193 1 20 ---- TOTAL ENERGY FOR 7399 -TH ITER= -78.605165296960 edel = -0.873478D-05 : SOLVER = SUBMAT + RMM3 KI= 30.041434669033 HA= 276.475821581462 XC= -23.848724821223 LO= -579.374269014401 NL= 17.369699538409 EW= 200.730872749760 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7400 193 1 21 ---- TOTAL ENERGY FOR 7400 -TH ITER= -78.605167591141 edel = -0.229418D-05 : SOLVER = SUBMAT + RMM3 KI= 30.042211640393 HA= 276.478078255274 XC= -23.849053055698 LO= -579.377631209000 NL= 17.370354028129 EW= 200.730872749760 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7401 193 1 22 ---- TOTAL ENERGY FOR 7401 -TH ITER= -78.605168437929 edel = -0.846788D-06 : SOLVER = SUBMAT + RMM3 KI= 30.042306949500 HA= 276.475981912508 XC= -23.849061445352 LO= -579.375681738539 NL= 17.370413134194 EW= 200.730872749760 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7402 193 1 23 ---- TOTAL ENERGY FOR 7402 -TH ITER= -78.605169145777 edel = -0.707849D-06 : SOLVER = SUBMAT + RMM3 KI= 30.042511644556 HA= 276.483549524570 XC= -23.849149312013 LO= -579.383508162613 NL= 17.370554409963 EW= 200.730872749760 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7403 193 1 24 ---- TOTAL ENERGY FOR 7403 -TH ITER= -78.605169520068 edel = -0.374291D-06 : SOLVER = SUBMAT + RMM3 KI= 30.042691147106 HA= 276.495186743531 XC= -23.849222202109 LO= -579.395353357802 NL= 17.370655399447 EW= 200.730872749760 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7404 193 1 25 ---- TOTAL ENERGY FOR 7404 -TH ITER= -78.605169639501 edel = -0.119433D-06 : SOLVER = SUBMAT + RMM3 KI= 30.042603159425 HA= 276.494219736933 XC= -23.849185447401 LO= -579.394253231904 NL= 17.370573393687 EW= 200.730872749760 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7405 193 1 26 ---- TOTAL ENERGY FOR 7405 -TH ITER= -78.605169696418 edel = -0.569173D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042505884646 HA= 276.494874126569 XC= -23.849146060770 LO= -579.394779024154 NL= 17.370502627531 EW= 200.730872749760 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7406 193 1 27 ---- TOTAL ENERGY FOR 7406 -TH ITER= -78.605169717705 edel = -0.212870D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042503126740 HA= 276.495693944426 XC= -23.849145301191 LO= -579.395590863731 NL= 17.370496626291 EW= 200.730872749760 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7407 193 1 28 ---- TOTAL ENERGY FOR 7407 -TH ITER= -78.605169751161 edel = -0.334556D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042487644013 HA= 276.494264125788 XC= -23.849140087960 LO= -579.394149622943 NL= 17.370495440181 EW= 200.730872749760 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7408 193 1 29 ---- TOTAL ENERGY FOR 7408 -TH ITER= -78.605169759454 edel = -0.829328D-08 : SOLVER = SUBMAT + RMM3 KI= 30.042468234796 HA= 276.493448444543 XC= -23.849132003581 LO= -579.393313883224 NL= 17.370486698252 EW= 200.730872749760 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7409 193 1 30 ---- TOTAL ENERGY FOR 7409 -TH ITER= -78.605169763827 edel = -0.437298D-08 : SOLVER = SUBMAT + RMM3 KI= 30.042471090486 HA= 276.493548858388 XC= -23.849132919757 LO= -579.393422438576 NL= 17.370492895872 EW= 200.730872749760 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7410 193 1 31 ---- TOTAL ENERGY FOR 7410 -TH ITER= -78.605169765489 edel = -0.166186D-08 : SOLVER = SUBMAT + RMM3 KI= 30.042468470867 HA= 276.492992852976 XC= -23.849131476553 LO= -579.392866775819 NL= 17.370494413280 EW= 200.730872749760 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1662D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.999103905755D-03 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 7410 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.307549 5.391526 12.040820 0.000047 0.000000 0.000998 0.000999 !forc 2 11 9.888470 1.797175 33.423660 -0.000047 0.000000 -0.000998 0.000999 !forc 3 2 8.428269 5.391526 10.628439 -0.000107 0.000000 0.000801 0.000808 !forc 4 12 5.767749 1.797175 34.836040 0.000107 0.000000 -0.000801 0.000808 !forc 5 4 10.495281 1.797175 9.127972 -0.000014 0.000000 0.000691 0.000691 !forc 6 14 3.700738 5.391526 36.336507 0.000014 0.000000 -0.000691 0.000691 !forc 7 13 10.376689 5.391526 36.164089 -0.000020 0.000000 -0.000684 0.000684 !forc 8 3 3.819329 1.797175 9.300390 0.000020 0.000000 0.000684 0.000684 !forc 9 5 0.064070 1.797175 6.855785 -0.000010 0.000000 0.000615 0.000616 !forc 10 15 -0.137605 5.391526 38.630569 0.000010 0.000000 -0.000615 0.000616 STRESS TENSOR KI 0.0042597019 0.0000000000 0.0000092381 0.0000000000 0.0042834032 0.0000000000 0.0000092381 0.0000000000 0.0043341923 STRESS TENSOR G1 -0.0004231481 -0.0000000000 -0.0000045305 -0.0000000000 -0.0004214676 0.0000000000 -0.0000045305 0.0000000000 -0.0004332141 STRESS TENSOR G2 0.0002998756 0.0000000000 0.0000030039 0.0000000000 0.0002997852 -0.0000000000 0.0000030039 -0.0000000000 0.0003059363 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014426438 -0.0000000000 0.0000000000 -0.0000000000 -0.0014426438 0.0000000000 0.0000000000 0.0000000000 -0.0014426438 STRESS TENSOR XC -0.0015659163 -0.0000000000 -0.0000015267 -0.0000000000 -0.0015643263 0.0000000000 -0.0000015267 0.0000000000 -0.0015699216 STRESS TENSOR LO -0.1196950442 -0.0000000000 0.0010678862 -0.0000000000 -0.1216697399 0.0000000000 0.0010678862 0.0000000000 0.1152716178 STRESS TENSOR HA 0.0577270966 0.0000000000 -0.0003508887 0.0000000000 0.0585499622 -0.0000000000 -0.0003508887 -0.0000000000 -0.0570196587 STRESS TENSOR NL 0.0052204020 0.0000000000 -0.0000529216 0.0000000000 0.0052257701 0.0000000000 -0.0000529216 0.0000000000 0.0051906707 STRESS TENSOR EW 0.0540492237 0.0000000000 -0.0006718154 0.0000000000 0.0551799565 -0.0000000000 -0.0006718154 -0.0000000000 -0.0662088947 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000045364 0.0000000000 -0.0000000279 0.0000000000 0.0000050260 0.0000000000 -0.0000000279 0.0000000000 -0.0000019943 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000045364 0.0000000000 -0.0000000279 0.0000000000 0.0000050260 0.0000000000 -0.0000000279 0.0000000000 -0.0000019943 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.30754858 5.39152627 12.04081950 0.3032348 0.7500000 0.2648586 !ion 2 8.42826933 5.39152627 10.62843932 0.5918526 0.7500000 0.2339468 !ion 3 3.81932930 1.79717542 9.30039010 0.2687102 0.2500000 0.2045947 !ion 4 10.49528060 1.79717542 9.12797240 0.7365377 0.2500000 0.2010292 !ion 5 0.06407041 1.79717542 6.85578479 0.0052667 0.2500000 0.1507243 !ion 6 7.00434458 1.79717542 6.18156316 0.4915610 0.2500000 0.1361357 !ion 7 0.00052048 5.39152627 4.20295435 0.0005126 0.7500000 0.0924006 !ion 8 7.14846727 5.39152627 3.60225266 0.5013688 0.7500000 0.0794352 !ion 9 3.37930792 5.39152627 1.29544584 0.2369668 0.7500000 0.0285938 !ion 10 10.90191573 5.39152627 1.28225962 0.7641456 0.7500000 0.0285575 !ion 11 9.88846959 1.79717542 33.42365982 0.6967652 0.2500000 0.7351414 !ion 12 5.76774884 1.79717542 34.83604001 0.4081474 0.2500000 0.7660532 !ion 13 10.37668887 5.39152627 36.16408923 0.7312898 0.7500000 0.7954053 !ion 14 3.70073758 5.39152627 36.33650692 0.2634623 0.7500000 0.7989708 !ion 15 -0.13760543 5.39152627 38.63056894 -0.0052667 0.7500000 0.8492757 !ion 16 7.19167359 5.39152627 39.28291616 0.5084390 0.7500000 0.8638643 !ion 17 -0.07405550 1.79717542 41.28339937 -0.0005126 0.2500000 0.9075994 !ion 18 7.04755090 1.79717542 41.86222666 0.4986312 0.2500000 0.9205648 !ion 19 10.81671025 1.79717542 44.16903349 0.7630332 0.2500000 0.9714062 !ion 20 3.29410245 1.79717542 44.18221971 0.2358544 0.2500000 0.9714425 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05446434 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.007962 0.019028 0.026011 0.073217 0.084535 0.100981 ik = 2 0.031931 0.044956 0.051589 0.101219 0.102596 0.132833 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.03500 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02600 36 3 4 11 betar_dot_Psi 0.02500 10 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01500 2 6 7 10 modified_gram_schmidt 0.01100 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00400 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 23 m_CD_hardpart 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303235 0.750000 0.264859 4.3075 5.3915 12.0408 1 1 1 !** 2 0.591853 0.750000 0.233947 8.4283 5.3915 10.6284 1 1 1 !** 3 0.268710 0.250000 0.204595 3.8193 1.7972 9.3004 1 1 1 !** 4 0.736538 0.250000 0.201029 10.4953 1.7972 9.1280 1 1 1 !** 5 0.005267 0.250000 0.150724 0.0641 1.7972 6.8558 1 1 1 !** 6 0.491561 0.250000 0.136136 7.0043 1.7972 6.1816 1 1 1 !** 7 0.000513 0.750000 0.092401 0.0005 5.3915 4.2030 1 1 1 !** 8 0.501369 0.750000 0.079435 7.1485 5.3915 3.6023 1 1 1 !** 9 0.236967 0.750000 0.028594 3.3793 5.3915 1.2954 1 1 1 !** 10 0.764146 0.750000 0.028557 10.9019 5.3915 1.2823 1 1 1 !** 11 0.696765 0.250000 0.735141 9.8885 1.7972 33.4237 1 1 1 !** 12 0.408147 0.250000 0.766053 5.7677 1.7972 34.8360 1 1 1 !** 13 0.731290 0.750000 0.795405 10.3767 5.3915 36.1641 1 1 1 !** 14 0.263462 0.750000 0.798971 3.7007 5.3915 36.3365 1 1 1 !** 15 -0.005267 0.750000 0.849276 -0.1376 5.3915 38.6306 1 1 1 !** 16 0.508439 0.750000 0.863864 7.1917 5.3915 39.2829 1 1 1 !** 17 -0.000513 0.250000 0.907599 -0.0741 1.7972 41.2834 1 1 1 !** 18 0.498631 0.250000 0.920565 7.0476 1.7972 41.8622 1 1 1 !** 19 0.763033 0.250000 0.971406 10.8167 1.7972 44.1690 1 1 1 !** 20 0.235854 0.250000 0.971443 3.2941 1.7972 44.1822 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2695531972 -0.0000000000 -0.0218744008 b_vector -0.0000000000 7.1887016887 -0.0000000000 c_vector -0.0735350250 0.0000000000 45.4863537267 -- stress tensor obtained from iteration_unit_cell 193 -- -0.0000045364 0.0000000000 -0.0000000279 0.0000000000 0.0000050260 0.0000000000 -0.0000000279 0.0000000000 -0.0000019943 -- current cps and pos -- 4.3075485802 5.3915262665 12.0408195031 0.3032347898 0.7500000000 0.2648586135 8.4282693307 5.3915262665 10.6284393178 0.5918526317 0.7500000000 0.2339467745 3.8193293009 1.7971754222 9.3003900989 0.2687101780 0.2500000000 0.2045947237 10.4952805971 1.7971754222 9.1279724023 0.7365376572 0.2500000000 0.2010291653 0.0640704070 1.7971754222 6.8557847879 0.0052667328 0.2500000000 0.1507243257 7.0043445822 1.7971754222 6.1815631621 0.4915609638 0.2500000000 0.1361356815 0.0005204788 5.3915262665 4.2029543543 0.0005126410 0.7500000000 0.0924005822 7.1484672702 5.3915262665 3.6022526636 0.5013687846 0.7500000000 0.0794352484 3.3793079229 5.3915262665 1.2954458371 0.2369668149 0.7500000000 0.0285938361 10.9019157261 5.3915262665 1.2822596154 0.7641455587 0.7500000000 0.0285574625 9.8884695920 1.7971754222 33.4236598227 0.6967652102 0.2500000000 0.7351413865 5.7677488414 1.7971754222 34.8360400081 0.4081473683 0.2500000000 0.7660532255 10.3766888712 5.3915262665 36.1640892270 0.7312898220 0.7500000000 0.7954052763 3.7007375751 5.3915262665 36.3365069235 0.2634623428 0.7500000000 0.7989708347 -0.1376054320 5.3915262665 38.6305689388 -0.0052667328 0.7500000000 0.8492756743 7.1916735899 5.3915262665 39.2829161638 0.5084390362 0.7500000000 0.8638643185 -0.0740555037 1.7971754222 41.2833993724 -0.0005126410 0.2500000000 0.9075994178 7.0475509020 1.7971754222 41.8622266623 0.4986312154 0.2500000000 0.9205647516 10.8167102493 1.7971754222 44.1690334887 0.7630331851 0.2500000000 0.9714061639 3.2941024461 1.7971754222 44.1822197105 0.2358544413 0.2500000000 0.9714425375 -- max. stress : 0.0000050260 -- -- force acting on the unit cell -- a_vector -0.0000647312 -0.0000000000 -0.0000003549 b_vector 0.0000000000 0.0000361301 0.0000000000 c_vector -0.0000009367 0.0000000000 -0.0000907105 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0013147972 0.0000000000 0.0000907482 b_vector -0.0000000000 -0.0006758061 0.0000000000 c_vector 0.0002716501 -0.0000000000 -0.0070756884 max: 0.0070756884 -- new lattice -- a_vector 14.2708679944 -0.0000000000 -0.0217836526 b_vector -0.0000000000 7.1880258826 -0.0000000000 c_vector -0.0732633749 0.0000000000 45.4792780383 -- new cps and pos -- 4.3080192213 5.3910194119 12.0389729641 0.3032347898 0.7500000000 0.2648586135 8.4291110486 5.3910194119 10.6268376929 0.5918526317 0.7500000000 0.2339467745 3.8197381785 1.7970064706 9.2989668354 0.2687101780 0.2500000000 0.2045947237 10.4963036044 1.7970064706 9.1266168221 0.7365376572 0.2500000000 0.2010291653 0.0641182760 1.7970064706 6.8547187874 0.0052667328 0.2500000000 0.1507243257 7.0050278665 1.7970064706 6.1806445167 0.4915609638 0.2500000000 0.1361356815 0.0005462534 5.3910194119 4.2023006031 0.0005126410 0.7500000000 0.0924005822 7.1491480470 5.3910194119 3.6017361028 0.5013687846 0.7500000000 0.0794352484 3.3796272537 5.3910194119 1.2952650204 0.2369668149 0.7500000000 0.0285938361 10.9029281801 5.3910194119 1.2821268965 0.7641455587 0.7500000000 0.0285574625 9.8895853982 1.7970064706 33.4185214215 0.6967652102 0.2500000000 0.7351413865 5.7684935709 1.7970064706 34.8306566928 0.4081473683 0.2500000000 0.7660532255 10.3778664410 5.3910194119 36.1585275503 0.7312898220 0.7500000000 0.7954052763 3.7013010151 5.3910194119 36.3308775636 0.2634623428 0.7500000000 0.7989708347 -0.1373816508 5.3910194119 38.6245592509 -0.0052667328 0.7500000000 0.8492756743 7.1925767530 5.3910194119 39.2768498690 0.5084390362 0.7500000000 0.8638643185 -0.0738096283 1.7970064706 41.2769774352 -0.0005126410 0.2500000000 0.9075994178 7.0484565725 1.7970064706 41.8557582828 0.4986312154 0.2500000000 0.9205647516 10.8179773658 1.7970064706 44.1622293653 0.7630331851 0.2500000000 0.9714061639 3.2946764394 1.7970064706 44.1753674891 0.2358544413 0.2500000000 0.9714425375 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4403 0.0000 0.0002 14.2709 -0.0000 -0.0733 0.0000 0.8741 0.0000 -0.0000 7.1880 0.0000 0.0007 -0.0000 0.1382 -0.0218 -0.0000 45.4793 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.27088 a2= 7.18803 a3= 45.47934 a.u. a = 90.00000 b = 90.17976 g = 90.00000 deg. axis angle 19.29385 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4403 0.0000 0.0002 14.2709 -0.0000 -0.0733 0.0000 0.8741 0.0000 -0.0000 7.1880 0.0000 0.0007 -0.0000 0.1382 -0.0218 -0.0000 45.4793 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.308019221 5.391019412 12.038972964 0.000000000 2 8.429111049 5.391019412 10.626837693 0.000000000 3 3.819738179 1.797006471 9.298966835 0.000000000 4 10.496303604 1.797006471 9.126616822 0.000000000 5 0.064118276 1.797006471 6.854718787 0.000000000 6 7.005027866 1.797006471 6.180644517 0.000000000 7 0.000546253 5.391019412 4.202300603 0.000000000 8 7.149148047 5.391019412 3.601736103 0.000000000 9 3.379627254 5.391019412 1.295265020 0.000000000 10 10.902928180 5.391019412 1.282126897 0.000000000 11 9.889585398 1.797006471 33.418521422 0.000000000 12 5.768493571 1.797006471 34.830656693 0.000000000 13 10.377866441 5.391019412 36.158527550 0.000000000 14 3.701301015 5.391019412 36.330877564 0.000000000 15 -0.137381651 5.391019412 38.624559251 0.000000000 16 7.192576753 5.391019412 39.276849869 0.000000000 17 -0.073809628 1.797006471 41.276977435 0.000000000 18 7.048456572 1.797006471 41.855758283 0.000000000 19 10.817977366 1.797006471 44.162229365 0.000000000 20 3.294676439 1.797006471 44.175367489 0.000000000 === Symmetrized internal coordinates === 1 0.303234790 0.750000000 0.264858614 2 0.591852632 0.750000000 0.233946775 3 0.268710178 0.250000000 0.204594724 4 0.736537657 0.250000000 0.201029165 5 0.005266733 0.250000000 0.150724326 6 0.491560964 0.250000000 0.136135682 7 0.000512641 0.750000000 0.092400582 8 0.501368785 0.750000000 0.079435248 9 0.236966815 0.750000000 0.028593836 10 0.764145559 0.750000000 0.028557463 11 0.696765210 0.250000000 0.735141386 12 0.408147368 0.250000000 0.766053225 13 0.731289822 0.750000000 0.795405276 14 0.263462343 0.750000000 0.798970835 15 -0.005266733 0.750000000 0.849275674 16 0.508439036 0.750000000 0.863864318 17 -0.000512641 0.250000000 0.907599418 18 0.498631215 0.250000000 0.920564752 19 0.763033185 0.250000000 0.971406164 20 0.235854441 0.250000000 0.971442537 === Lattice parameters === a ,b ,c = 14.27088462 7.18802588 45.47933705 Bohr alpha,beta,gamma = 90.00000000 90.17975732 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 3.5940 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 3.5940 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 58 KNXP,KNYP,KNZP = 19 10 58 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 58 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5059 40349 40349 !pwBS kgp_reduced = 40349 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40349 !kgp = 40349 !kgp_reduced = 40349 !|| ista_kngp, iend_kngp = 1, 2018, mp_kngp = 2018, kngp = 40349 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 785 n_rGpv = 19 10 58 mmdim = 38 20 116 !pwBS: g_list size = 38 20 116 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 187512000 145769280 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 187580544 189580608 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1100 -0.3278 0.0689 -0.2500 -0.3750 0.5000 0.5000 2 -0.1100 -0.1093 0.0689 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5066 5066 6227 !# JJT(=sum(iba)) = 10087 MEAN GRV = 3.99988622 !# pwbs kg_gamma = 0 ! iba( 1) = 5021, nbase( 5021, 1) = 6227 ! iba( 2) = 5066, nbase( 5066, 2) = 5717 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2018, mp_kgpm = 2018, kgpm = 40349 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5021 <> !|| ik = 2 iba( 2) = 5066 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002046620232 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2046620232D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40349 newldg = 13381 Ewald sum = 0.200683825622D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.85900 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 15 m_ES_Vnonlocal_W 0.03500 8 3 4 13 m_ES_WF_in_Rspace(1) 0.03200 42 4 5 11 betar_dot_Psi 0.02900 12 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 16 evolve_WFs_in_subspace 0.01500 2 8 9 10 modified_gram_schmidt 0.01400 4 9 10 4 m_PP_local_part 0.01400 1 10 11 12 energy_eigen_values 0.01000 4 11 12 22 m_CD_softpart 0.00700 1 12 13 25 m_CD_mix_pulay 0.00100 1 13 14 23 m_CD_hardpart 0.00100 1 14 15 30 m_CD_wd_chgq 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 7411 194 1 1 ---- TOTAL ENERGY FOR 7411 -TH ITER= -49.229625741091 edel = 0.293755D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.236474398157 HA= 212.448022731849 XC= -21.955645105137 LO= -509.369417358265 NL= 17.727113970391 EW= 200.683825621915 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 703, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 7411) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06300 24.42 6 1 2 17 decide_correction_vector 0.05600 21.71 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04000 15.50 54 3 4 20 prepare_Hloc_phi 0.03800 14.73 6 4 5 15 m_ES_Vnonlocal_W 0.03500 13.57 8 5 6 11 betar_dot_Psi 0.02500 9.69 10 6 7 8 m_XC_cal_potential 0.02300 8.91 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.81 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01000 3.88 6 9 10 22 m_CD_softpart 0.00800 3.10 1 10 Total cputime of ( 7411 )-th iteration 0.25800 / 1609.010 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7412 194 1 2 ---- TOTAL ENERGY FOR 7412 -TH ITER= -76.010326306481 edel = -0.267807D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.646114725279 HA= 295.668152021045 XC= -24.235936564335 LO= -601.444767475823 NL= 20.672614867297 EW= 200.683825621915 PC= 0.000000000000 EN= -0.000329501859 PHYSICALLY CORRECT ENERGY = -76.010161555552 ### Warning(4202): Number of <> = 17, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7413 194 1 3 ---- TOTAL ENERGY FOR 7413 -TH ITER= -77.823173484791 edel = -0.181285D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.597292767334 HA= 293.047702334112 XC= -24.373321842567 LO= -598.420468058291 NL= 19.641795692707 EW= 200.683825621915 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7414 194 1 4 ---- TOTAL ENERGY FOR 7414 -TH ITER= -78.219133561192 edel = -0.395960D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.190927464560 HA= 290.261238970812 XC= -24.271449017469 LO= -594.986009925234 NL= 18.902333324225 EW= 200.683825621915 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7415 194 1 5 ---- TOTAL ENERGY FOR 7415 -TH ITER= -78.432156117857 edel = -0.213023D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.324659964774 HA= 286.769190470269 XC= -23.959577902382 LO= -589.884017083318 NL= 17.633762810885 EW= 200.683825621915 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7416 194 1 6 ---- TOTAL ENERGY FOR 7416 -TH ITER= -78.463131343629 edel = -0.309752D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.327316846860 HA= 285.992046885552 XC= -23.957675295768 LO= -589.105134732776 NL= 17.596489330589 EW= 200.683825621915 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7417 194 1 7 ---- TOTAL ENERGY FOR 7417 -TH ITER= -78.524275559455 edel = -0.611442D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.321865504505 HA= 283.726261859409 XC= -23.956300894456 LO= -586.805954229454 NL= 17.506026578627 EW= 200.683825621915 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7418 194 1 8 ---- TOTAL ENERGY FOR 7418 -TH ITER= -78.538757871408 edel = -0.144823D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.279637937923 HA= 283.066521119986 XC= -23.940598242352 LO= -586.091306030013 NL= 17.463161721135 EW= 200.683825621915 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7419 194 1 9 ---- TOTAL ENERGY FOR 7419 -TH ITER= -78.573221153308 edel = -0.344633D-01 : SOLVER = SUBMAT + RMM3 KI= 30.187443639559 HA= 280.969503233674 XC= -23.904895687913 LO= -583.938693296701 NL= 17.429595336158 EW= 200.683825621915 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1024, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 7419) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 21.02 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02800 17.83 36 2 3 11 betar_dot_Psi 0.02400 15.29 10 3 4 8 m_XC_cal_potential 0.02300 14.65 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.55 2 5 6 10 modified_gram_schmidt 0.01200 7.64 2 6 7 22 m_CD_softpart 0.00700 4.46 1 7 8 12 energy_eigen_values 0.00500 3.18 2 8 9 23 m_CD_hardpart 0.00100 0.64 1 9 Total cputime of ( 7419 )-th iteration 0.15700 / 1610.978 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7420 194 1 10 ---- TOTAL ENERGY FOR 7420 -TH ITER= -78.587266289332 edel = -0.140451D-01 : SOLVER = SUBMAT + RMM3 KI= 30.137017018162 HA= 279.596137076846 XC= -23.886555389148 LO= -582.523369596844 NL= 17.405678979737 EW= 200.683825621915 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 798, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7421 194 1 11 ---- TOTAL ENERGY FOR 7421 -TH ITER= -78.594314511516 edel = -0.704822D-02 : SOLVER = SUBMAT + RMM3 KI= 30.131738422457 HA= 279.065458044482 XC= -23.884706690457 LO= -581.993215864086 NL= 17.402585954174 EW= 200.683825621915 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3558, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7422 194 1 12 ---- TOTAL ENERGY FOR 7422 -TH ITER= -78.599380889577 edel = -0.506638D-02 : SOLVER = SUBMAT + RMM3 KI= 30.112764933769 HA= 277.635359831298 XC= -23.877077686928 LO= -580.550090182647 NL= 17.395836593015 EW= 200.683825621915 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4026, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7423 194 1 13 ---- TOTAL ENERGY FOR 7423 -TH ITER= -78.603996755465 edel = -0.461587D-02 : SOLVER = SUBMAT + RMM3 KI= 30.079196260344 HA= 276.571194108065 XC= -23.862659443119 LO= -579.467158138686 NL= 17.391604836016 EW= 200.683825621915 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4011, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7424 194 1 14 ---- TOTAL ENERGY FOR 7424 -TH ITER= -78.603902458631 edel = 0.942968D-04 : SOLVER = SUBMAT + RMM3 KI= 30.059969813618 HA= 276.122688720228 XC= -23.854020627470 LO= -579.001437929192 NL= 17.385071942270 EW= 200.683825621915 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2227, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7425 194 1 15 ---- TOTAL ENERGY FOR 7425 -TH ITER= -78.604790732610 edel = -0.888274D-03 : SOLVER = SUBMAT + RMM3 KI= 30.061417129895 HA= 276.747068623471 XC= -23.856190906788 LO= -579.617501372115 NL= 17.376590171013 EW= 200.683825621915 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1766, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7426 194 1 16 ---- TOTAL ENERGY FOR 7426 -TH ITER= -78.604817383502 edel = -0.266509D-04 : SOLVER = SUBMAT + RMM3 KI= 30.054924427979 HA= 276.800717070181 XC= -23.853825353206 LO= -579.663017802240 NL= 17.372558651871 EW= 200.683825621915 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7427 194 1 17 ---- TOTAL ENERGY FOR 7427 -TH ITER= -78.604988129790 edel = -0.170746D-03 : SOLVER = SUBMAT + RMM3 KI= 30.052473029282 HA= 276.743920242707 XC= -23.853293580645 LO= -579.604969662852 NL= 17.373056219804 EW= 200.683825621915 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7428 194 1 18 ---- TOTAL ENERGY FOR 7428 -TH ITER= -78.605101209135 edel = -0.113079D-03 : SOLVER = SUBMAT + RMM3 KI= 30.046503902715 HA= 276.595341642044 XC= -23.850972226223 LO= -579.450513877563 NL= 17.370713727977 EW= 200.683825621915 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7429 194 1 19 ---- TOTAL ENERGY FOR 7429 -TH ITER= -78.605132600785 edel = -0.313917D-04 : SOLVER = SUBMAT + RMM3 KI= 30.045149555761 HA= 276.533858169247 XC= -23.850306649266 LO= -579.388671903817 NL= 17.371012605374 EW= 200.683825621915 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7430 194 1 20 ---- TOTAL ENERGY FOR 7430 -TH ITER= -78.605147705554 edel = -0.151048D-04 : SOLVER = SUBMAT + RMM3 KI= 30.042882045400 HA= 276.422248022853 XC= -23.849310854247 LO= -579.274850767002 NL= 17.370058225528 EW= 200.683825621915 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7431 194 1 21 ---- TOTAL ENERGY FOR 7431 -TH ITER= -78.605152451446 edel = -0.474589D-05 : SOLVER = SUBMAT + RMM3 KI= 30.044058797597 HA= 276.429934539969 XC= -23.849816037748 LO= -579.284055624222 NL= 17.370900251044 EW= 200.683825621915 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7432 194 1 22 ---- TOTAL ENERGY FOR 7432 -TH ITER= -78.605153883028 edel = -0.143158D-05 : SOLVER = SUBMAT + RMM3 KI= 30.044343232551 HA= 276.432864041950 XC= -23.849904760399 LO= -579.287336039179 NL= 17.371054020135 EW= 200.683825621915 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 7432) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03400 19.54 8 1 2 10 modified_gram_schmidt 0.02900 16.67 2 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 16.09 36 3 4 8 m_XC_cal_potential 0.02400 13.79 2 4 5 11 betar_dot_Psi 0.02200 12.64 10 5 6 16 evolve_WFs_in_subspace 0.01400 8.05 2 6 7 22 m_CD_softpart 0.00700 4.02 1 7 8 12 energy_eigen_values 0.00500 2.87 2 8 9 23 m_CD_hardpart 0.00100 0.57 1 9 10 25 m_CD_mix_pulay 0.00100 0.57 1 10 Total cputime of ( 7432 )-th iteration 0.17400 / 1613.046 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7433 194 1 23 ---- TOTAL ENERGY FOR 7433 -TH ITER= -78.605154538599 edel = -0.655571D-06 : SOLVER = SUBMAT + RMM3 KI= 30.044452124896 HA= 276.438012156392 XC= -23.849949887115 LO= -579.292595080547 NL= 17.371100525861 EW= 200.683825621915 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 7433) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 20.89 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02600 16.46 36 2 3 8 m_XC_cal_potential 0.02400 15.19 2 3 4 11 betar_dot_Psi 0.02100 13.29 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.49 2 5 6 10 modified_gram_schmidt 0.01300 8.23 2 6 7 22 m_CD_softpart 0.00700 4.43 1 7 8 12 energy_eigen_values 0.00600 3.80 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 10 25 m_CD_mix_pulay 0.00100 0.63 1 10 Total cputime of ( 7433 )-th iteration 0.15800 / 1613.204 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7434 194 1 24 ---- TOTAL ENERGY FOR 7434 -TH ITER= -78.605155018810 edel = -0.480211D-06 : SOLVER = SUBMAT + RMM3 KI= 30.044429788200 HA= 276.449761825491 XC= -23.849939105838 LO= -579.304260765017 NL= 17.371027616440 EW= 200.683825621915 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7435 194 1 25 ---- TOTAL ENERGY FOR 7435 -TH ITER= -78.605155146851 edel = -0.128041D-06 : SOLVER = SUBMAT + RMM3 KI= 30.044297933898 HA= 276.445362361839 XC= -23.849886454874 LO= -579.299698766825 NL= 17.370944157197 EW= 200.683825621915 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7436 194 1 26 ---- TOTAL ENERGY FOR 7436 -TH ITER= -78.605155236313 edel = -0.894625D-07 : SOLVER = SUBMAT + RMM3 KI= 30.044287650983 HA= 276.449473527584 XC= -23.849882145218 LO= -579.303749611040 NL= 17.370889719462 EW= 200.683825621915 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 7436) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03500 20.47 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02600 15.20 36 2 3 8 m_XC_cal_potential 0.02400 14.04 2 3 4 11 betar_dot_Psi 0.02300 13.45 10 4 5 10 modified_gram_schmidt 0.02300 13.45 2 5 6 16 evolve_WFs_in_subspace 0.01400 8.19 2 6 7 22 m_CD_softpart 0.00700 4.09 1 7 8 12 energy_eigen_values 0.00500 2.92 2 8 9 23 m_CD_hardpart 0.00100 0.58 1 9 10 25 m_CD_mix_pulay 0.00100 0.58 1 10 Total cputime of ( 7436 )-th iteration 0.17100 / 1613.692 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7437 194 1 27 ---- TOTAL ENERGY FOR 7437 -TH ITER= -78.605155237915 edel = -0.160173D-08 : SOLVER = SUBMAT + RMM3 KI= 30.044383558339 HA= 276.452975183326 XC= -23.849918422242 LO= -579.307377727619 NL= 17.370956548366 EW= 200.683825621915 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1602D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 7437 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.308019 5.391019 12.038973 0.000032 0.000000 0.001095 0.001096 !forc 2 11 9.889585 1.797006 33.418521 -0.000032 0.000000 -0.001095 0.001096 !forc 3 2 8.429111 5.391019 10.626838 -0.000099 0.000000 0.000855 0.000860 !forc 4 12 5.768494 1.797006 34.830657 0.000099 0.000000 -0.000855 0.000860 !forc 5 4 10.496304 1.797006 9.126617 0.000043 0.000000 0.000724 0.000725 !forc 6 14 3.701301 5.391019 36.330878 -0.000043 0.000000 -0.000724 0.000725 !forc 7 5 0.064118 1.797006 6.854719 -0.000007 0.000000 0.000682 0.000682 !forc 8 15 -0.137382 5.391019 38.624559 0.000007 0.000000 -0.000682 0.000682 !forc 9 3 3.819738 1.797006 9.298967 -0.000042 0.000000 0.000680 0.000681 !forc 10 13 10.377866 5.391019 36.158528 0.000042 0.000000 -0.000680 0.000681 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 40349 newldg = 13381 Ewald sum = 0.200479916555D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 7437) >> no id subroutine name time(sec) r(%) count no(2) 1 8 m_XC_cal_potential 0.03600 17.73 3 1 2 15 m_ES_Vnonlocal_W 0.03300 16.26 8 2 3 13 m_ES_WF_in_Rspace(1) 0.03000 14.78 42 3 4 11 betar_dot_Psi 0.02600 12.81 12 4 5 10 modified_gram_schmidt 0.01600 7.88 4 5 6 16 evolve_WFs_in_subspace 0.01500 7.39 2 6 7 26 m_Force_term_drv_of_flmt 0.01500 7.39 1 7 8 12 energy_eigen_values 0.01100 5.42 4 8 9 22 m_CD_softpart 0.00700 3.45 1 9 10 25 m_CD_mix_pulay 0.00100 0.49 1 10 Total cputime of ( 7437 )-th iteration 0.20300 / 1613.895 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7438 194 2 1 ---- TOTAL ENERGY FOR 7438 -TH ITER= -78.605180484204 edel = -0.252463D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.040773715850 HA= 276.248721279064 XC= -23.848433761354 LO= -578.895931595595 NL= 17.369773322524 EW= 200.479916555308 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 7438) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06300 24.42 6 1 2 17 decide_correction_vector 0.05400 20.93 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 16.67 54 3 4 20 prepare_Hloc_phi 0.04000 15.50 6 4 5 15 m_ES_Vnonlocal_W 0.03400 13.18 8 5 6 11 betar_dot_Psi 0.02200 8.53 10 6 7 8 m_XC_cal_potential 0.02200 8.53 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.81 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.26 6 9 10 22 m_CD_softpart 0.00800 3.10 1 10 Total cputime of ( 7438 )-th iteration 0.25800 / 1614.154 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7439 194 2 2 ---- TOTAL ENERGY FOR 7439 -TH ITER= -78.605180638738 edel = -0.154534D-06 : SOLVER = SUBMAT + PKOSUGI KI= 30.040653035141 HA= 276.238501456233 XC= -23.848394516203 LO= -578.885768922498 NL= 17.369911753280 EW= 200.479916555308 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7440 194 2 3 ---- TOTAL ENERGY FOR 7440 -TH ITER= -78.605180710786 edel = -0.720486D-07 : SOLVER = SUBMAT + RMM3 KI= 30.040704657472 HA= 276.240025792896 XC= -23.848417195092 LO= -578.887369109883 NL= 17.369958588513 EW= 200.479916555308 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 7440) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03400 21.66 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02600 16.56 36 2 3 11 betar_dot_Psi 0.02400 15.29 10 3 4 8 m_XC_cal_potential 0.02300 14.65 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.92 2 5 6 10 modified_gram_schmidt 0.01200 7.64 2 6 7 22 m_CD_softpart 0.00700 4.46 1 7 8 12 energy_eigen_values 0.00500 3.18 2 8 9 23 m_CD_hardpart 0.00100 0.64 1 9 Total cputime of ( 7440 )-th iteration 0.15700 / 1614.569 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7441 194 2 4 ---- TOTAL ENERGY FOR 7441 -TH ITER= -78.605180767049 edel = -0.562625D-07 : SOLVER = SUBMAT + RMM3 KI= 30.040752036437 HA= 276.242214924237 XC= -23.848433915325 LO= -578.889612351259 NL= 17.369981983553 EW= 200.479916555308 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7442 194 2 5 ---- TOTAL ENERGY FOR 7442 -TH ITER= -78.605180804392 edel = -0.373434D-07 : SOLVER = SUBMAT + RMM3 KI= 30.040829526733 HA= 276.246526614864 XC= -23.848462518799 LO= -578.894029537859 NL= 17.370038555360 EW= 200.479916555308 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7443 194 2 6 ---- TOTAL ENERGY FOR 7443 -TH ITER= -78.605180807213 edel = -0.282064D-08 : SOLVER = SUBMAT + RMM3 KI= 30.040826017187 HA= 276.246467051663 XC= -23.848460123256 LO= -578.893967986622 NL= 17.370037678508 EW= 200.479916555308 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7444 194 2 7 ---- TOTAL ENERGY FOR 7444 -TH ITER= -78.605180808140 edel = -0.927372D-09 : SOLVER = SUBMAT + RMM3 KI= 30.040826402111 HA= 276.246423318850 XC= -23.848459632528 LO= -578.893930246779 NL= 17.370042794897 EW= 200.479916555308 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.9274D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.951777392402D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 7444 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.308131 5.391019 12.042806 0.000034 0.000000 0.000951 0.000952 !forc 2 11 9.889473 1.797006 33.414689 -0.000034 0.000000 -0.000951 0.000952 !forc 3 2 8.428765 5.391019 10.629828 -0.000085 0.000000 0.000770 0.000774 !forc 4 12 5.768839 1.797006 34.827666 0.000085 0.000000 -0.000770 0.000774 !forc 5 3 3.819592 1.797006 9.301348 0.000060 0.000000 0.000722 0.000724 !forc 6 13 10.378013 5.391019 36.156147 -0.000060 0.000000 -0.000722 0.000724 !forc 7 4 10.496455 1.797006 9.129149 -0.000069 0.000000 0.000689 0.000693 !forc 8 14 3.701149 5.391019 36.328345 0.000069 0.000000 -0.000689 0.000693 !forc 9 5 0.064093 1.797006 6.857106 -0.000014 0.000000 0.000546 0.000547 !forc 10 15 -0.137356 5.391019 38.622172 0.000014 0.000000 -0.000546 0.000547 STRESS TENSOR KI 0.0042598954 0.0000000000 0.0000092369 0.0000000000 0.0042842808 -0.0000000000 0.0000092369 -0.0000000000 0.0043344447 STRESS TENSOR G1 -0.0004232171 -0.0000000000 -0.0000045337 -0.0000000000 -0.0004215501 0.0000000000 -0.0000045337 0.0000000000 -0.0004332740 STRESS TENSOR G2 0.0002999227 0.0000000000 0.0000030060 0.0000000000 0.0002998420 -0.0000000000 0.0000030060 -0.0000000000 0.0003059771 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014428236 -0.0000000000 0.0000000000 -0.0000000000 -0.0014428236 0.0000000000 0.0000000000 0.0000000000 -0.0014428236 STRESS TENSOR XC -0.0015661179 -0.0000000000 -0.0000015277 -0.0000000000 -0.0015645316 0.0000000000 -0.0000015277 0.0000000000 -0.0015701205 STRESS TENSOR LO -0.1196064526 -0.0000000000 0.0010664718 -0.0000000000 -0.1215807863 -0.0000000000 0.0010664718 -0.0000000000 0.1151811089 STRESS TENSOR HA 0.0576830215 0.0000000000 -0.0003501019 0.0000000000 0.0585063109 0.0000000000 -0.0003501019 0.0000000000 -0.0569753081 STRESS TENSOR NL 0.0052211293 0.0000000000 -0.0000529309 0.0000000000 0.0052263172 -0.0000000000 -0.0000529309 -0.0000000000 0.0051913860 STRESS TENSOR EW 0.0540037232 0.0000000000 -0.0006711836 0.0000000000 0.0551334271 0.0000000000 -0.0006711836 0.0000000000 -0.0661638846 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000048012 0.0000000000 -0.0000000352 0.0000000000 0.0000050180 0.0000000000 -0.0000000352 0.0000000000 -0.0000023736 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000048012 0.0000000000 -0.0000000352 0.0000000000 0.0000050180 0.0000000000 -0.0000000352 0.0000000000 -0.0000023736 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.30813135 5.39101941 12.04280581 0.3032431 0.7500000 0.2649429 !ion 2 8.42876515 5.39101941 10.62982845 0.5918287 0.7500000 0.2340125 !ion 3 3.81959176 1.79700647 9.30134752 0.2687002 0.2500000 0.2046471 !ion 4 10.49645547 1.79700647 9.12914933 0.7365486 0.2500000 0.2010849 !ion 5 0.06409267 1.79700647 6.85710583 0.0052652 0.2500000 0.1507768 !ion 6 7.00500509 1.79700647 6.18246452 0.4915596 0.2500000 0.1361757 !ion 7 0.00046587 5.39101941 4.20322728 0.0005071 0.7500000 0.0924210 !ion 8 7.14919476 5.39101941 3.60232593 0.5013721 0.7500000 0.0794482 !ion 9 3.37974854 5.39101941 1.29603950 0.2369754 0.7500000 0.0286109 !ion 10 10.90284992 5.39101941 1.28270874 0.7641401 0.7500000 0.0285703 !ion 11 9.88947327 1.79700647 33.41468857 0.6967569 0.2500000 0.7350571 !ion 12 5.76883947 1.79700647 34.82766594 0.4081713 0.2500000 0.7659875 !ion 13 10.37801286 5.39101941 36.15614686 0.7312998 0.7500000 0.7953529 !ion 14 3.70114915 5.39101941 36.32834506 0.2634514 0.7500000 0.7989151 !ion 15 -0.13735605 5.39101941 38.62217221 -0.0052652 0.7500000 0.8492232 !ion 16 7.19259953 5.39101941 39.27502986 0.5084404 0.7500000 0.8638243 !ion 17 -0.07372924 1.79700647 41.27605076 -0.0005071 0.2500000 0.9075790 !ion 18 7.04840986 1.79700647 41.85516845 0.4986279 0.2500000 0.9205518 !ion 19 10.81785608 1.79700647 44.16145488 0.7630246 0.2500000 0.9713891 !ion 20 3.29475470 1.79700647 44.17478565 0.2358599 0.2500000 0.9714297 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.06009786 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.008000 0.019056 0.026038 0.073261 0.084574 0.101013 ik = 2 0.031958 0.044980 0.051616 0.101281 0.102663 0.132442 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.03400 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02400 36 3 4 11 betar_dot_Psi 0.02200 10 4 5 16 evolve_WFs_in_subspace 0.01500 2 5 6 26 m_Force_term_drv_of_flmt 0.01500 1 6 7 10 modified_gram_schmidt 0.01200 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00500 2 9 10 23 m_CD_hardpart 0.00100 1 10 11 28 m_Force_term_Elocal_and_Epc 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303243 0.750000 0.264943 4.3081 5.3910 12.0428 1 1 1 !** 2 0.591829 0.750000 0.234013 8.4288 5.3910 10.6298 1 1 1 !** 3 0.268700 0.250000 0.204647 3.8196 1.7970 9.3013 1 1 1 !** 4 0.736549 0.250000 0.201085 10.4965 1.7970 9.1291 1 1 1 !** 5 0.005265 0.250000 0.150777 0.0641 1.7970 6.8571 1 1 1 !** 6 0.491560 0.250000 0.136176 7.0050 1.7970 6.1825 1 1 1 !** 7 0.000507 0.750000 0.092421 0.0005 5.3910 4.2032 1 1 1 !** 8 0.501372 0.750000 0.079448 7.1492 5.3910 3.6023 1 1 1 !** 9 0.236975 0.750000 0.028611 3.3797 5.3910 1.2960 1 1 1 !** 10 0.764140 0.750000 0.028570 10.9028 5.3910 1.2827 1 1 1 !** 11 0.696757 0.250000 0.735057 9.8895 1.7970 33.4147 1 1 1 !** 12 0.408171 0.250000 0.765987 5.7688 1.7970 34.8277 1 1 1 !** 13 0.731300 0.750000 0.795353 10.3780 5.3910 36.1561 1 1 1 !** 14 0.263451 0.750000 0.798915 3.7011 5.3910 36.3283 1 1 1 !** 15 -0.005265 0.750000 0.849223 -0.1374 5.3910 38.6222 1 1 1 !** 16 0.508440 0.750000 0.863824 7.1926 5.3910 39.2750 1 1 1 !** 17 -0.000507 0.250000 0.907579 -0.0737 1.7970 41.2761 1 1 1 !** 18 0.498628 0.250000 0.920552 7.0484 1.7970 41.8552 1 1 1 !** 19 0.763025 0.250000 0.971389 10.8179 1.7970 44.1615 1 1 1 !** 20 0.235860 0.250000 0.971430 3.2948 1.7970 44.1748 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2708679944 -0.0000000000 -0.0217836526 b_vector -0.0000000000 7.1880258826 -0.0000000000 c_vector -0.0732633749 0.0000000000 45.4792780383 -- stress tensor obtained from iteration_unit_cell 194 -- -0.0000048012 0.0000000000 -0.0000000352 0.0000000000 0.0000050180 0.0000000000 -0.0000000352 0.0000000000 -0.0000023736 -- current cps and pos -- 4.3081313529 5.3910194119 12.0428058140 0.3032430799 0.7500000000 0.2649428943 8.4287651498 5.3910194119 10.6298284500 0.5918287311 0.7500000000 0.2340125240 3.8195917589 1.7970064706 9.3013475225 0.2687001866 0.2500000000 0.2046470656 10.4964554720 1.7970064706 9.1291493255 0.7365485849 0.2500000000 0.2010848553 0.0640926730 1.7970064706 6.8571058276 0.0052652082 0.2500000000 0.1507768113 7.0050050890 1.7970064706 6.1824645225 0.4915595732 0.2500000000 0.1361756992 0.0004658671 5.3910194119 4.2032272824 0.0005071127 0.7500000000 0.0924209554 7.1491947615 5.3910194119 3.6023259333 0.5013721246 0.7500000000 0.0794482192 3.3797485355 5.3910194119 1.2960395026 0.2369754009 0.7500000000 0.0286108696 10.9028499224 5.3910194119 1.2827087354 0.7641401406 0.7500000000 0.0285702534 9.8894732666 1.7970064706 33.4146885717 0.6967569201 0.2500000000 0.7350571057 5.7688394697 1.7970064706 34.8276659356 0.4081712689 0.2500000000 0.7659874760 10.3780128606 5.3910194119 36.1561468631 0.7312998134 0.7500000000 0.7953529344 3.7011491475 5.3910194119 36.3283450601 0.2634514151 0.7500000000 0.7989151447 -0.1373560479 5.3910194119 38.6221722107 -0.0052652082 0.7500000000 0.8492231887 7.1925995305 5.3910194119 39.2750298631 0.5084404268 0.7500000000 0.8638243008 -0.0737292420 1.7970064706 41.2760507559 -0.0005071127 0.2500000000 0.9075790446 7.0484098580 1.7970064706 41.8551684523 0.4986278754 0.2500000000 0.9205517808 10.8178560840 1.7970064706 44.1614548831 0.7630245991 0.2500000000 0.9713891304 3.2947546971 1.7970064706 44.1747856503 0.2358598594 0.2500000000 0.9714297466 -- max. stress : 0.0000050180 -- -- force acting on the unit cell -- a_vector -0.0000685159 -0.0000000000 -0.0000004510 b_vector 0.0000000000 0.0000360694 0.0000000000 c_vector -0.0000012502 0.0000000000 -0.0001079454 !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0016179256 0.0000000000 0.0001109012 b_vector -0.0000000000 -0.0008342524 0.0000000000 c_vector 0.0003319230 -0.0000000000 -0.0086447451 max: 0.0086447451 -- new lattice -- a_vector 14.2724859200 -0.0000000000 -0.0216727514 b_vector -0.0000000000 7.1871916302 -0.0000000000 c_vector -0.0729314519 0.0000000000 45.4706332932 -- new cps and pos -- 4.3087099183 5.3903937226 12.0405490802 0.3032430799 0.7500000000 0.2649428943 8.4298003588 5.3903937226 10.6278711059 0.5918287311 0.7500000000 0.2340125240 3.8200944229 1.7967979075 9.2996082000 0.2687001866 0.2500000000 0.2046470656 10.4977138975 1.7967979075 9.1274926823 0.7365485849 0.2500000000 0.2010848553 0.0641512380 1.7967979075 6.8558029844 0.0052652082 0.2500000000 0.1507768113 7.0058455957 1.7967979075 6.1813418329 0.4915595732 0.2500000000 0.1361756992 0.0004973642 5.3903937226 4.2024283831 0.0005071127 0.7500000000 0.0924209554 7.1500323151 5.3903937226 3.6016947265 0.5013721246 0.7500000000 0.0794482192 3.3801414406 5.3903937226 1.2958184497 0.2369754009 0.7500000000 0.0286108696 10.9040957274 5.3903937226 1.2825464969 0.7641401406 0.7500000000 0.0285702534 9.8908445498 1.7967979075 33.4084114615 0.6967569201 0.2500000000 0.7350571057 5.7697541093 1.7967979075 34.8210894359 0.4081712689 0.2500000000 0.7659874760 10.3794600453 5.3903937226 36.1493523418 0.7312998134 0.7500000000 0.7953529344 3.7018405706 5.3903937226 36.3214678595 0.2634514151 0.7500000000 0.7989151447 -0.1370826899 5.3903937226 38.6148303089 -0.0052652082 0.7500000000 0.8492231887 7.1937088725 5.3903937226 39.2676187089 0.5084404268 0.7500000000 0.8638243008 -0.0734288161 1.7967979075 41.2682049102 -0.0005071127 0.2500000000 0.9075790446 7.0495221531 1.7967979075 41.8472658153 0.4986278754 0.2500000000 0.9205517808 10.8194130275 1.7967979075 44.1531420921 0.7630245991 0.2500000000 0.9713891304 3.2954587407 1.7967979075 44.1664140449 0.2358598594 0.2500000000 0.9714297466 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4402 0.0000 0.0002 14.2725 -0.0000 -0.0729 0.0000 0.8742 0.0000 -0.0000 7.1872 0.0000 0.0007 -0.0000 0.1382 -0.0217 -0.0000 45.4706 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.27250 a2= 7.18719 a3= 45.47069 a.u. a = 90.00000 b = 90.17890 g = 90.00000 deg. axis angle 19.29873 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4402 0.0000 0.0002 14.2725 -0.0000 -0.0729 0.0000 0.8742 0.0000 -0.0000 7.1872 0.0000 0.0007 -0.0000 0.1382 -0.0217 -0.0000 45.4706 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.308709918 5.390393723 12.040549080 0.000000000 2 8.429800359 5.390393723 10.627871106 0.000000000 3 3.820094423 1.796797908 9.299608200 0.000000000 4 10.497713897 1.796797908 9.127492682 0.000000000 5 0.064151238 1.796797908 6.855802984 0.000000000 6 7.005845596 1.796797908 6.181341833 0.000000000 7 0.000497364 5.390393723 4.202428383 0.000000000 8 7.150032315 5.390393723 3.601694727 0.000000000 9 3.380141441 5.390393723 1.295818450 0.000000000 10 10.904095727 5.390393723 1.282546497 0.000000000 11 9.890844550 1.796797908 33.408411462 0.000000000 12 5.769754109 1.796797908 34.821089436 0.000000000 13 10.379460045 5.390393723 36.149352342 0.000000000 14 3.701840571 5.390393723 36.321467859 0.000000000 15 -0.137082690 5.390393723 38.614830309 0.000000000 16 7.193708872 5.390393723 39.267618709 0.000000000 17 -0.073428816 1.796797908 41.268204910 0.000000000 18 7.049522153 1.796797908 41.847265815 0.000000000 19 10.819413028 1.796797908 44.153142092 0.000000000 20 3.295458741 1.796797908 44.166414045 0.000000000 === Symmetrized internal coordinates === 1 0.303243080 0.750000000 0.264942894 2 0.591828731 0.750000000 0.234012524 3 0.268700187 0.250000000 0.204647066 4 0.736548585 0.250000000 0.201084855 5 0.005265208 0.250000000 0.150776811 6 0.491559573 0.250000000 0.136175699 7 0.000507113 0.750000000 0.092420955 8 0.501372125 0.750000000 0.079448219 9 0.236975401 0.750000000 0.028610870 10 0.764140141 0.750000000 0.028570253 11 0.696756920 0.250000000 0.735057106 12 0.408171269 0.250000000 0.765987476 13 0.731299813 0.750000000 0.795352934 14 0.263451415 0.750000000 0.798915145 15 -0.005265208 0.750000000 0.849223189 16 0.508440427 0.750000000 0.863824301 17 -0.000507113 0.250000000 0.907579045 18 0.498627875 0.250000000 0.920551781 19 0.763024599 0.250000000 0.971389130 20 0.235859859 0.250000000 0.971429747 === Lattice parameters === a ,b ,c = 14.27250238 7.18719163 45.47069178 Bohr alpha,beta,gamma = 90.00000000 90.17890151 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 -0.0000 3.5936 0.0000 1.0000 0.0000 0.5000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 3.5936 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 58 KNXP,KNYP,KNZP = 19 10 58 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 58 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5059 40337 40337 !pwBS kgp_reduced = 40337 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40337 !kgp = 40337 !kgp_reduced = 40337 !|| ista_kngp, iend_kngp = 1, 2017, mp_kngp = 2017, kngp = 40337 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 784 n_rGpv = 19 10 58 mmdim = 38 20 116 !pwBS: g_list size = 38 20 116 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 187584832 145769088 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 174089152 174089344 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1100 -0.3278 0.0689 -0.2500 -0.3750 0.5000 0.5000 2 -0.1100 -0.1093 0.0689 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5065 5065 6227 !# JJT(=sum(iba)) = 10081 MEAN GRV = 3.99986685 !# pwbs kg_gamma = 0 ! iba( 1) = 5016, nbase( 5016, 1) = 6227 ! iba( 2) = 5065, nbase( 5065, 2) = 5717 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2017, mp_kgpm = 2017, kgpm = 40337 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5016 <> !|| ik = 2 iba( 2) = 5065 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002047014812 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2047014812D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40337 newldg = 13381 Ewald sum = 0.200422584276D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.86300 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 15 m_ES_Vnonlocal_W 0.03400 8 3 4 13 m_ES_WF_in_Rspace(1) 0.02900 42 4 5 11 betar_dot_Psi 0.02800 12 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 16 evolve_WFs_in_subspace 0.01500 2 7 8 26 m_Force_term_drv_of_flmt 0.01500 1 8 9 10 modified_gram_schmidt 0.01400 4 9 10 4 m_PP_local_part 0.01400 1 10 11 12 energy_eigen_values 0.01000 4 11 12 22 m_CD_softpart 0.00700 1 12 13 23 m_CD_hardpart 0.00100 1 13 14 7 m_CD_initial_CD_by_Gauss_func_kt 0.00100 1 14 15 28 m_Force_term_Elocal_and_Epc 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 7445 195 1 1 ---- TOTAL ENERGY FOR 7445 -TH ITER= -49.010445071241 edel = 0.295947D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.631292036288 HA= 214.506775128271 XC= -21.949349823754 LO= -511.175932607609 NL= 17.554209397719 EW= 200.422584276162 PC= 0.000000000000 EN= -0.000023478318 PHYSICALLY CORRECT ENERGY = -49.010433332082 ### Warning(4202): Number of <> = 727, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 7445) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05700 21.76 6 1 2 17 decide_correction_vector 0.05500 20.99 6 2 3 15 m_ES_Vnonlocal_W 0.04400 16.79 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04200 16.03 54 4 5 20 prepare_Hloc_phi 0.04000 15.27 6 5 6 11 betar_dot_Psi 0.03000 11.45 10 6 7 8 m_XC_cal_potential 0.02300 8.78 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.34 2 8 9 22 m_CD_softpart 0.00800 3.05 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.67 6 10 Total cputime of ( 7445 )-th iteration 0.26200 / 1616.521 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7446 195 1 2 ---- TOTAL ENERGY FOR 7446 -TH ITER= -76.000854403832 edel = -0.269904D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.609519355734 HA= 296.813541326697 XC= -24.257753863227 LO= -602.375803778992 NL= 20.787058279794 EW= 200.422584276162 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 54, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7447 195 1 3 ---- TOTAL ENERGY FOR 7447 -TH ITER= -77.692692350034 edel = -0.169184D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.648059073445 HA= 294.699132734508 XC= -24.374211422516 LO= -599.776810257439 NL= 19.688553245806 EW= 200.422584276162 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7448 195 1 4 ---- TOTAL ENERGY FOR 7448 -TH ITER= -78.208266444928 edel = -0.515574D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.202269745248 HA= 289.856618349850 XC= -24.268965071528 LO= -594.334633306681 NL= 18.913859562021 EW= 200.422584276162 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7449 195 1 5 ---- TOTAL ENERGY FOR 7449 -TH ITER= -78.453743369558 edel = -0.245477D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.332192173097 HA= 285.719652237815 XC= -23.960335542959 LO= -588.617351360622 NL= 17.649514846949 EW= 200.422584276162 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7450 195 1 6 ---- TOTAL ENERGY FOR 7450 -TH ITER= -78.485835545958 edel = -0.320922D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.311831180945 HA= 284.901677969416 XC= -23.951615427245 LO= -587.756829262595 NL= 17.586515717358 EW= 200.422584276162 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7451 195 1 7 ---- TOTAL ENERGY FOR 7451 -TH ITER= -78.510755713815 edel = -0.249202D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.319428155639 HA= 284.016587972241 XC= -23.954803459765 LO= -586.813236439746 NL= 17.498683781653 EW= 200.422584276162 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 7451) >> no id subroutine name time(sec) r(%) count no(2) 1 17 decide_correction_vector 0.06700 22.64 6 1 2 21 evolve_WFs_in_subspace 0.06700 22.64 6 2 3 13 m_ES_WF_in_Rspace(1) 0.05200 17.57 54 3 4 20 prepare_Hloc_phi 0.04700 15.88 6 4 5 15 m_ES_Vnonlocal_W 0.04400 14.86 8 5 6 11 betar_dot_Psi 0.03300 11.15 10 6 7 8 m_XC_cal_potential 0.02800 9.46 2 7 8 16 evolve_WFs_in_subspace 0.01400 4.73 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01300 4.39 6 9 10 22 m_CD_softpart 0.00700 2.36 1 10 Total cputime of ( 7451 )-th iteration 0.29600 / 1618.123 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7452 195 1 8 ---- TOTAL ENERGY FOR 7452 -TH ITER= -78.523428347592 edel = -0.126726D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.286794891255 HA= 283.495486983290 XC= -23.942674166399 LO= -586.249705439710 NL= 17.464085107809 EW= 200.422584276162 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 128, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 7452) >> no id subroutine name time(sec) r(%) count no(2) 1 17 decide_correction_vector 0.05800 22.22 6 1 2 21 evolve_WFs_in_subspace 0.05700 21.84 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04600 17.62 54 3 4 15 m_ES_Vnonlocal_W 0.04200 16.09 8 4 5 20 prepare_Hloc_phi 0.03900 14.94 6 5 6 11 betar_dot_Psi 0.03200 12.26 10 6 7 8 m_XC_cal_potential 0.02400 9.20 2 7 8 16 evolve_WFs_in_subspace 0.01300 4.98 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.68 6 9 10 22 m_CD_softpart 0.00700 2.68 1 10 Total cputime of ( 7452 )-th iteration 0.26100 / 1618.384 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7453 195 1 9 ---- TOTAL ENERGY FOR 7453 -TH ITER= -78.573112923993 edel = -0.496846D-01 : SOLVER = SUBMAT + RMM3 KI= 30.175496775419 HA= 280.595309939720 XC= -23.900763607047 LO= -583.285179759014 NL= 17.419439450767 EW= 200.422584276162 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1628, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 7453) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.00 8 1 2 11 betar_dot_Psi 0.03300 20.62 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 16.88 36 3 4 8 m_XC_cal_potential 0.02400 15.00 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.75 2 5 6 22 m_CD_softpart 0.00700 4.38 1 6 7 12 energy_eigen_values 0.00400 2.50 2 7 8 10 modified_gram_schmidt 0.00200 1.25 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 7453 )-th iteration 0.16000 / 1618.544 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7454 195 1 10 ---- TOTAL ENERGY FOR 7454 -TH ITER= -78.588068325250 edel = -0.149554D-01 : SOLVER = SUBMAT + RMM3 KI= 30.110044041951 HA= 278.854051665934 XC= -23.877062572670 LO= -581.486268618079 NL= 17.388582881452 EW= 200.422584276162 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 616, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7455 195 1 11 ---- TOTAL ENERGY FOR 7455 -TH ITER= -78.592563917248 edel = -0.449559D-02 : SOLVER = SUBMAT + RMM3 KI= 30.132205585467 HA= 278.984113160651 XC= -23.884964318813 LO= -581.657078592223 NL= 17.410575971508 EW= 200.422584276162 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2786, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7456 195 1 12 ---- TOTAL ENERGY FOR 7456 -TH ITER= -78.596864899731 edel = -0.430098D-02 : SOLVER = SUBMAT + RMM3 KI= 30.132718065313 HA= 278.120864248523 XC= -23.884477466465 LO= -580.801873645809 NL= 17.413319622545 EW= 200.422584276162 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3518, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 7456) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04400 25.43 8 1 2 11 betar_dot_Psi 0.03500 20.23 10 2 3 13 m_ES_WF_in_Rspace(1) 0.03000 17.34 36 3 4 8 m_XC_cal_potential 0.02400 13.87 2 4 5 16 evolve_WFs_in_subspace 0.01300 7.51 2 5 6 22 m_CD_softpart 0.00700 4.05 1 6 7 12 energy_eigen_values 0.00500 2.89 2 7 8 10 modified_gram_schmidt 0.00200 1.16 2 8 9 23 m_CD_hardpart 0.00100 0.58 1 9 Total cputime of ( 7456 )-th iteration 0.17300 / 1619.037 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7457 195 1 13 ---- TOTAL ENERGY FOR 7457 -TH ITER= -78.603273374901 edel = -0.640848D-02 : SOLVER = SUBMAT + RMM3 KI= 30.093838661236 HA= 276.917495609867 XC= -23.868954087803 LO= -579.567497154736 NL= 17.399259320372 EW= 200.422584276162 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3872, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 7457) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.00 8 1 2 11 betar_dot_Psi 0.03200 20.00 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02500 15.63 36 3 4 8 m_XC_cal_potential 0.02300 14.37 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.75 2 5 6 22 m_CD_softpart 0.00700 4.38 1 6 7 12 energy_eigen_values 0.00500 3.12 2 7 8 10 modified_gram_schmidt 0.00200 1.25 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 7457 )-th iteration 0.16000 / 1619.198 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7458 195 1 14 ---- TOTAL ENERGY FOR 7458 -TH ITER= -78.604266362877 edel = -0.992988D-03 : SOLVER = SUBMAT + RMM3 KI= 30.067034416836 HA= 276.108085209439 XC= -23.857427332938 LO= -578.730592127503 NL= 17.386049195127 EW= 200.422584276162 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2573, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7459 195 1 15 ---- TOTAL ENERGY FOR 7459 -TH ITER= -78.604921717406 edel = -0.655355D-03 : SOLVER = SUBMAT + RMM3 KI= 30.051527756274 HA= 276.281709591961 XC= -23.852233783512 LO= -578.877057460103 NL= 17.368547901812 EW= 200.422584276162 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2000, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7460 195 1 16 ---- TOTAL ENERGY FOR 7460 -TH ITER= -78.605009783112 edel = -0.880657D-04 : SOLVER = SUBMAT + RMM3 KI= 30.048023630765 HA= 276.333887828490 XC= -23.851063541088 LO= -578.928967160762 NL= 17.370525183321 EW= 200.422584276162 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7461 195 1 17 ---- TOTAL ENERGY FOR 7461 -TH ITER= -78.605035844293 edel = -0.260612D-04 : SOLVER = SUBMAT + RMM3 KI= 30.049406224269 HA= 276.355986505316 XC= -23.852026473000 LO= -578.953652825647 NL= 17.372666448606 EW= 200.422584276162 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7462 195 1 18 ---- TOTAL ENERGY FOR 7462 -TH ITER= -78.605072895689 edel = -0.370514D-04 : SOLVER = SUBMAT + RMM3 KI= 30.046275315636 HA= 276.308766687285 XC= -23.850834212095 LO= -578.903282652747 NL= 17.371417690070 EW= 200.422584276162 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7463 195 1 19 ---- TOTAL ENERGY FOR 7463 -TH ITER= -78.605112686575 edel = -0.397909D-04 : SOLVER = SUBMAT + RMM3 KI= 30.043467282551 HA= 276.217943513663 XC= -23.849598699950 LO= -578.810558123138 NL= 17.371049064135 EW= 200.422584276162 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7464 195 1 20 ---- TOTAL ENERGY FOR 7464 -TH ITER= -78.605117190779 edel = -0.450420D-05 : SOLVER = SUBMAT + RMM3 KI= 30.041962400173 HA= 276.166124138754 XC= -23.848992824041 LO= -578.757058835865 NL= 17.370263654037 EW= 200.422584276162 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7465 195 1 21 ---- TOTAL ENERGY FOR 7465 -TH ITER= -78.605122092687 edel = -0.490191D-05 : SOLVER = SUBMAT + RMM3 KI= 30.042980702277 HA= 276.183557670515 XC= -23.849394967193 LO= -578.775762535283 NL= 17.370912760834 EW= 200.422584276162 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7466 195 1 22 ---- TOTAL ENERGY FOR 7466 -TH ITER= -78.605122693223 edel = -0.600536D-06 : SOLVER = SUBMAT + RMM3 KI= 30.042843736058 HA= 276.179425051107 XC= -23.849327358308 LO= -578.771433410315 NL= 17.370785012073 EW= 200.422584276162 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7467 195 1 23 ---- TOTAL ENERGY FOR 7467 -TH ITER= -78.605123294708 edel = -0.601485D-06 : SOLVER = SUBMAT + RMM3 KI= 30.042990424762 HA= 276.185232751810 XC= -23.849390869876 LO= -578.777430581268 NL= 17.370890703703 EW= 200.422584276162 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7468 195 1 24 ---- TOTAL ENERGY FOR 7468 -TH ITER= -78.605123514486 edel = -0.219778D-06 : SOLVER = SUBMAT + RMM3 KI= 30.043033509743 HA= 276.188426561498 XC= -23.849408331602 LO= -578.780676101420 NL= 17.370916571133 EW= 200.422584276162 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7469 195 1 25 ---- TOTAL ENERGY FOR 7469 -TH ITER= -78.605123648485 edel = -0.133999D-06 : SOLVER = SUBMAT + RMM3 KI= 30.042985954950 HA= 276.189380198035 XC= -23.849390133742 LO= -578.781594060363 NL= 17.370910116473 EW= 200.422584276162 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7470 195 1 26 ---- TOTAL ENERGY FOR 7470 -TH ITER= -78.605123711733 edel = -0.632483D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042992638076 HA= 276.193276730210 XC= -23.849391299147 LO= -578.785514699749 NL= 17.370928642715 EW= 200.422584276162 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7471 195 1 27 ---- TOTAL ENERGY FOR 7471 -TH ITER= -78.605123740190 edel = -0.284573D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042988155704 HA= 276.192631090672 XC= -23.849390319206 LO= -578.784868207084 NL= 17.370931263561 EW= 200.422584276162 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7472 195 1 28 ---- TOTAL ENERGY FOR 7472 -TH ITER= -78.605123766871 edel = -0.266805D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042972564383 HA= 276.191950594226 XC= -23.849383711650 LO= -578.784168117373 NL= 17.370920627382 EW= 200.422584276162 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7473 195 1 29 ---- TOTAL ENERGY FOR 7473 -TH ITER= -78.605123785096 edel = -0.182250D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042951489188 HA= 276.191188456759 XC= -23.849375485625 LO= -578.783381485645 NL= 17.370908964064 EW= 200.422584276162 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7474 195 1 30 ---- TOTAL ENERGY FOR 7474 -TH ITER= -78.605123789329 edel = -0.423314D-08 : SOLVER = SUBMAT + RMM3 KI= 30.042948234142 HA= 276.191114856857 XC= -23.849374399914 LO= -578.783303888475 NL= 17.370907131898 EW= 200.422584276162 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7475 195 1 31 ---- TOTAL ENERGY FOR 7475 -TH ITER= -78.605123799004 edel = -0.967499D-08 : SOLVER = SUBMAT + RMM3 KI= 30.042943335070 HA= 276.190645705824 XC= -23.849372502889 LO= -578.782829112845 NL= 17.370904499673 EW= 200.422584276162 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7476 195 1 32 ---- TOTAL ENERGY FOR 7476 -TH ITER= -78.605123800367 edel = -0.136322D-08 : SOLVER = SUBMAT + RMM3 KI= 30.042943145347 HA= 276.190666816161 XC= -23.849372374171 LO= -578.782850760341 NL= 17.370905096475 EW= 200.422584276162 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1363D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.100101050270D-02 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 7476 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.308710 5.390394 12.040549 0.000072 0.000000 0.000998 0.001001 !forc 2 11 9.890845 1.796798 33.408411 -0.000072 0.000000 -0.000998 0.001001 !forc 3 2 8.429800 5.390394 10.627871 -0.000131 0.000000 0.000810 0.000820 !forc 4 12 5.769754 1.796798 34.821089 0.000131 0.000000 -0.000810 0.000820 !forc 5 3 3.820094 1.796798 9.299608 0.000036 0.000000 0.000703 0.000704 !forc 6 13 10.379460 5.390394 36.149352 -0.000036 0.000000 -0.000703 0.000704 !forc 7 4 10.497714 1.796798 9.127493 -0.000040 0.000000 0.000696 0.000698 !forc 8 14 3.701841 5.390394 36.321468 0.000040 0.000000 -0.000696 0.000698 !forc 9 5 0.064151 1.796798 6.855803 -0.000009 0.000000 0.000605 0.000605 !forc 10 15 -0.137083 5.390394 38.614830 0.000009 0.000000 -0.000605 0.000605 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 40337 newldg = 13381 Ewald sum = 0.200227620815D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 7476) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 19.90 8 1 2 11 betar_dot_Psi 0.03600 17.48 12 2 3 8 m_XC_cal_potential 0.03400 16.50 3 3 4 13 m_ES_WF_in_Rspace(1) 0.03300 16.02 42 4 5 26 m_Force_term_drv_of_flmt 0.01500 7.28 1 5 6 16 evolve_WFs_in_subspace 0.01400 6.80 2 6 7 12 energy_eigen_values 0.01100 5.34 4 7 8 22 m_CD_softpart 0.00700 3.40 1 8 9 10 modified_gram_schmidt 0.00500 2.43 4 9 10 25 m_CD_mix_pulay 0.00100 0.49 1 10 Total cputime of ( 7476 )-th iteration 0.20600 / 1622.299 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7477 195 2 1 ---- TOTAL ENERGY FOR 7477 -TH ITER= -78.605147658876 edel = -0.238585D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.039889538141 HA= 275.998904200214 XC= -23.848113429822 LO= -578.393319017369 NL= 17.369870234714 EW= 200.227620815246 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 7477) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05700 21.76 6 1 2 17 decide_correction_vector 0.05500 20.99 6 2 3 15 m_ES_Vnonlocal_W 0.04200 16.03 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04100 15.65 54 4 5 20 prepare_Hloc_phi 0.04100 15.65 6 5 6 11 betar_dot_Psi 0.03100 11.83 10 6 7 8 m_XC_cal_potential 0.02300 8.78 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.34 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.67 6 9 10 22 m_CD_softpart 0.00700 2.67 1 10 Total cputime of ( 7477 )-th iteration 0.26200 / 1622.561 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7478 195 2 2 ---- TOTAL ENERGY FOR 7478 -TH ITER= -78.605147723695 edel = -0.648187D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.039762779489 HA= 275.989442160843 XC= -23.848071563040 LO= -578.383879746914 NL= 17.369977830682 EW= 200.227620815246 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7479 195 2 3 ---- TOTAL ENERGY FOR 7479 -TH ITER= -78.605147808066 edel = -0.843719D-07 : SOLVER = SUBMAT + RMM3 KI= 30.039803050230 HA= 275.991283859703 XC= -23.848090184017 LO= -578.385779596437 NL= 17.370014247208 EW= 200.227620815246 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 7479) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04200 26.25 8 1 2 11 betar_dot_Psi 0.03100 19.37 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 16.88 36 3 4 8 m_XC_cal_potential 0.02400 15.00 2 4 5 16 evolve_WFs_in_subspace 0.01200 7.50 2 5 6 22 m_CD_softpart 0.00700 4.38 1 6 7 12 energy_eigen_values 0.00500 3.12 2 7 8 10 modified_gram_schmidt 0.00200 1.25 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 7479 )-th iteration 0.16000 / 1622.982 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7480 195 2 4 ---- TOTAL ENERGY FOR 7480 -TH ITER= -78.605147879335 edel = -0.712689D-07 : SOLVER = SUBMAT + RMM3 KI= 30.039845166801 HA= 275.993754030012 XC= -23.848104985996 LO= -578.388298886663 NL= 17.370035981265 EW= 200.227620815246 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 7480) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 23.53 8 1 2 11 betar_dot_Psi 0.03100 18.24 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 17.06 36 3 4 8 m_XC_cal_potential 0.02300 13.53 2 4 5 16 evolve_WFs_in_subspace 0.01500 8.82 2 5 6 10 modified_gram_schmidt 0.00900 5.29 2 6 7 22 m_CD_softpart 0.00700 4.12 1 7 8 12 energy_eigen_values 0.00600 3.53 2 8 9 25 m_CD_mix_pulay 0.00100 0.59 1 9 Total cputime of ( 7480 )-th iteration 0.17000 / 1623.152 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7481 195 2 5 ---- TOTAL ENERGY FOR 7481 -TH ITER= -78.605147918208 edel = -0.388727D-07 : SOLVER = SUBMAT + RMM3 KI= 30.039915785306 HA= 275.998610027317 XC= -23.848131456173 LO= -578.393252548404 NL= 17.370089458500 EW= 200.227620815246 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 8 Subroutines ( 7481) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.79 8 1 2 11 betar_dot_Psi 0.03100 19.50 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02600 16.35 36 3 4 8 m_XC_cal_potential 0.02400 15.09 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.18 2 5 6 22 m_CD_softpart 0.00700 4.40 1 6 7 12 energy_eigen_values 0.00500 3.14 2 7 8 10 modified_gram_schmidt 0.00300 1.89 2 8 Total cputime of ( 7481 )-th iteration 0.15900 / 1623.311 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7482 195 2 6 ---- TOTAL ENERGY FOR 7482 -TH ITER= -78.605147920137 edel = -0.192860D-08 : SOLVER = SUBMAT + RMM3 KI= 30.039915602183 HA= 275.998579228430 XC= -23.848130277171 LO= -578.393223587571 NL= 17.370090298746 EW= 200.227620815246 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1929D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.943416855849D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 7482 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.308961 5.390394 12.044044 0.000014 0.000000 0.000943 0.000943 !forc 2 11 9.890593 1.796798 33.404917 -0.000014 0.000000 -0.000943 0.000943 !forc 3 2 8.429343 5.390394 10.630706 -0.000061 0.000000 0.000756 0.000759 !forc 4 12 5.770211 1.796798 34.818254 0.000061 0.000000 -0.000756 0.000759 !forc 5 3 3.820220 1.796798 9.302068 0.000043 0.000000 0.000721 0.000723 !forc 6 13 10.379335 5.390394 36.146892 -0.000043 0.000000 -0.000721 0.000723 !forc 7 4 10.497575 1.796798 9.129930 -0.000063 0.000000 0.000678 0.000680 !forc 8 14 3.701979 5.390394 36.319030 0.000063 0.000000 -0.000678 0.000680 !forc 9 5 0.064119 1.796798 6.857919 -0.000012 0.000000 0.000553 0.000553 !forc 10 15 -0.137050 5.390394 38.612714 0.000012 0.000000 -0.000553 0.000553 STRESS TENSOR KI 0.0042603576 0.0000000000 0.0000092433 0.0000000000 0.0042853438 -0.0000000000 0.0000092433 -0.0000000000 0.0043350118 STRESS TENSOR G1 -0.0004232985 -0.0000000000 -0.0000045359 -0.0000000000 -0.0004216322 0.0000000000 -0.0000045359 0.0000000000 -0.0004333447 STRESS TENSOR G2 0.0002999803 0.0000000000 0.0000030075 0.0000000000 0.0002999004 -0.0000000000 0.0000030075 -0.0000000000 0.0003060270 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014430814 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014430814 0.0000000000 -0.0000000000 0.0000000000 -0.0014430814 STRESS TENSOR XC -0.0015663997 -0.0000000000 -0.0000015285 -0.0000000000 -0.0015648132 0.0000000000 -0.0000015285 0.0000000000 -0.0015703991 STRESS TENSOR LO -0.1195199593 -0.0000000000 0.0010649048 -0.0000000000 -0.1214969004 0.0000000000 0.0010649048 0.0000000000 0.1150937969 STRESS TENSOR HA 0.0576401372 0.0000000000 -0.0003492239 0.0000000000 0.0584646168 -0.0000000000 -0.0003492239 -0.0000000000 -0.0569323188 STRESS TENSOR NL 0.0052221156 0.0000000000 -0.0000529510 0.0000000000 0.0052271392 -0.0000000000 -0.0000529510 -0.0000000000 0.0051922544 STRESS TENSOR EW 0.0539586541 0.0000000000 -0.0006704999 0.0000000000 0.0550897938 -0.0000000000 -0.0006704999 -0.0000000000 -0.0661209877 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000050944 0.0000000000 -0.0000000553 0.0000000000 0.0000051800 0.0000000000 -0.0000000553 0.0000000000 -0.0000026425 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000050944 0.0000000000 -0.0000000553 0.0000000000 0.0000051800 0.0000000000 -0.0000000553 0.0000000000 -0.0000026425 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.30896130 5.39039372 12.04404359 0.3032611 0.7500000 0.2650198 !ion 2 8.42934344 5.39039372 10.63070614 0.5917970 0.7500000 0.2340749 !ion 3 3.82021994 1.79679791 9.30206804 0.2687093 0.2500000 0.2047012 !ion 4 10.49757544 1.79679791 9.12993037 0.7365392 0.2500000 0.2011385 !ion 5 0.06411864 1.79679791 6.85791907 0.0052632 0.2500000 0.1508233 !ion 6 7.00582406 1.79679791 6.18329048 0.4915583 0.2500000 0.1362186 !ion 7 0.00040705 5.39039372 4.20349727 0.0005009 0.7500000 0.0924445 !ion 8 7.15009733 5.39039372 3.60248566 0.5013768 0.7500000 0.0794656 !ion 9 3.38021205 5.39039372 1.29644547 0.2369804 0.7500000 0.0286247 !ion 10 10.90406152 5.39039372 1.28302049 0.7641378 0.7500000 0.0285807 !ion 11 9.89059317 1.79679791 33.40491695 0.6967389 0.2500000 0.7349802 !ion 12 5.77021103 1.79679791 34.81825440 0.4082030 0.2500000 0.7659251 !ion 13 10.37933453 5.39039372 36.14689250 0.7312907 0.7500000 0.7952988 !ion 14 3.70197902 5.39039372 36.31903017 0.2634608 0.7500000 0.7988615 !ion 15 -0.13705009 5.39039372 38.61271422 -0.0052632 0.7500000 0.8491767 !ion 16 7.19373040 5.39039372 39.26567006 0.5084417 0.7500000 0.8637814 !ion 17 -0.07333850 1.79679791 41.26713603 -0.0005009 0.2500000 0.9075555 !ion 18 7.04945714 1.79679791 41.84647488 0.4986232 0.2500000 0.9205344 !ion 19 10.81934241 1.79679791 44.15251508 0.7630196 0.2500000 0.9713753 !ion 20 3.29549295 1.79679791 44.16594005 0.2358622 0.2500000 0.9714193 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05591668 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.008041 0.019096 0.026074 0.073314 0.084624 0.101058 ik = 2 0.031999 0.045016 0.051655 0.101348 0.102738 0.132413 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.04000 8 2 3 11 betar_dot_Psi 0.03200 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02600 36 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01400 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00400 2 8 9 10 modified_gram_schmidt 0.00300 2 9 10 23 m_CD_hardpart 0.00100 1 10 11 30 m_CD_wd_chgq 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303261 0.750000 0.265020 4.3090 5.3904 12.0440 1 1 1 !** 2 0.591797 0.750000 0.234075 8.4293 5.3904 10.6307 1 1 1 !** 3 0.268709 0.250000 0.204701 3.8202 1.7968 9.3021 1 1 1 !** 4 0.736539 0.250000 0.201138 10.4976 1.7968 9.1299 1 1 1 !** 5 0.005263 0.250000 0.150823 0.0641 1.7968 6.8579 1 1 1 !** 6 0.491558 0.250000 0.136219 7.0058 1.7968 6.1833 1 1 1 !** 7 0.000501 0.750000 0.092444 0.0004 5.3904 4.2035 1 1 1 !** 8 0.501377 0.750000 0.079466 7.1501 5.3904 3.6025 1 1 1 !** 9 0.236980 0.750000 0.028625 3.3802 5.3904 1.2964 1 1 1 !** 10 0.764138 0.750000 0.028581 10.9041 5.3904 1.2830 1 1 1 !** 11 0.696739 0.250000 0.734980 9.8906 1.7968 33.4049 1 1 1 !** 12 0.408203 0.250000 0.765925 5.7702 1.7968 34.8183 1 1 1 !** 13 0.731291 0.750000 0.795299 10.3793 5.3904 36.1469 1 1 1 !** 14 0.263461 0.750000 0.798862 3.7020 5.3904 36.3190 1 1 1 !** 15 -0.005263 0.750000 0.849177 -0.1371 5.3904 38.6127 1 1 1 !** 16 0.508442 0.750000 0.863781 7.1937 5.3904 39.2657 1 1 1 !** 17 -0.000501 0.250000 0.907556 -0.0733 1.7968 41.2671 1 1 1 !** 18 0.498623 0.250000 0.920534 7.0495 1.7968 41.8465 1 1 1 !** 19 0.763020 0.250000 0.971375 10.8193 1.7968 44.1525 1 1 1 !** 20 0.235862 0.250000 0.971419 3.2955 1.7968 44.1659 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2724859200 -0.0000000000 -0.0216727514 b_vector -0.0000000000 7.1871916302 -0.0000000000 c_vector -0.0729314519 0.0000000000 45.4706332932 -- stress tensor obtained from iteration_unit_cell 195 -- -0.0000050944 0.0000000000 -0.0000000553 0.0000000000 0.0000051800 0.0000000000 -0.0000000553 0.0000000000 -0.0000026425 -- current cps and pos -- 4.3089613014 5.3903937226 12.0440435868 0.3032610858 0.7500000000 0.2650197549 8.4293434364 5.3903937226 10.6307061389 0.5917970354 0.7500000000 0.2340748575 3.8202199367 1.7967979075 9.3020680447 0.2687092572 0.2500000000 0.2047011673 10.4975754436 1.7967979075 9.1299303690 0.7365391581 0.2500000000 0.2011384610 0.0641186378 1.7967979075 6.8579190703 0.0052631619 0.2500000000 0.1508233477 7.0058240637 1.7967979075 6.1832904798 0.4915582835 0.2500000000 0.1362185536 0.0004070528 5.3903937226 4.2034972677 0.0005009051 0.7500000000 0.0924444596 7.1500973256 5.3903937226 3.6024856631 0.5013767684 0.7500000000 0.0794656158 3.3802120542 5.3903937226 1.2964454656 0.2369804189 0.7500000000 0.0286246614 10.9040615189 5.3903937226 1.2830204928 0.7641377970 0.7500000000 0.0285806765 9.8905931667 1.7967979075 33.4049169549 0.6967389142 0.2500000000 0.7349802451 5.7702110317 1.7967979075 34.8182544029 0.4082029646 0.2500000000 0.7659251425 10.3793345314 5.3903937226 36.1468924971 0.7312907428 0.7500000000 0.7952988327 3.7019790246 5.3903937226 36.3190301728 0.2634608419 0.7500000000 0.7988615390 -0.1370500896 5.3903937226 38.6127142229 -0.0052631619 0.7500000000 0.8491766523 7.1937304045 5.3903937226 39.2656700620 0.5084417165 0.7500000000 0.8637814464 -0.0733385047 1.7967979075 41.2671360255 -0.0005009051 0.2500000000 0.9075555404 7.0494571426 1.7967979075 41.8464748787 0.4986232316 0.2500000000 0.9205343842 10.8193424139 1.7967979075 44.1525150762 0.7630195811 0.2500000000 0.9713753386 3.2954929492 1.7967979075 44.1659400490 0.2358622030 0.2500000000 0.9714193235 -- max. stress : 0.0000051800 -- -- force acting on the unit cell -- a_vector -0.0000727080 -0.0000000000 -0.0000007315 b_vector 0.0000000000 0.0000372294 0.0000000000 c_vector -0.0000021414 0.0000000000 -0.0001201500 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0018258250 0.0000000000 0.0001244657 b_vector -0.0000000000 -0.0009425162 0.0000000000 c_vector 0.0003724534 -0.0000000000 -0.0097125925 max: 0.0097125925 -- new lattice -- a_vector 14.2743117450 -0.0000000000 -0.0215482858 b_vector -0.0000000000 7.1862491139 -0.0000000000 c_vector -0.0725589985 0.0000000000 45.4609207008 -- new cps and pos -- 4.3096137106 5.3896868355 12.0415073036 0.3032610858 0.7500000000 0.2650197549 8.4305111362 5.3896868355 10.6285063236 0.5917970354 0.7500000000 0.2340748575 3.8207867945 1.7965622785 9.3001133108 0.2687092572 0.2500000000 0.2047011673 10.4989951499 1.7965622785 9.1280684669 0.7365391581 0.2500000000 0.2011384610 0.0641844220 1.7965622785 6.8564548397 0.0052631619 0.2500000000 0.1508233477 7.0067722981 1.7965622785 6.1820286266 0.4915582835 0.2500000000 0.1362185536 0.0004423986 5.3896868355 4.2025994547 0.0005009051 0.7500000000 0.0924444596 7.1510423491 5.3896868355 3.6017762501 0.5013767684 0.7500000000 0.0794656158 3.3806554003 5.3896868355 1.2961969419 0.2369804189 0.7500000000 0.0286246614 10.9054673458 5.3896868355 1.2828380093 0.7641377970 0.7500000000 0.0285806765 9.8921390359 1.7965622785 33.3978651114 0.6967389142 0.2500000000 0.7349802451 5.7712416103 1.7965622785 34.8108660913 0.4082029646 0.2500000000 0.7659251425 10.3809659521 5.3896868355 36.1392591042 0.7312907428 0.7500000000 0.7952988327 3.7027575967 5.3896868355 36.3113039481 0.2634608419 0.7500000000 0.7988615390 -0.1367434205 5.3896868355 38.6044658611 -0.0052631619 0.7500000000 0.8491766523 7.1949804484 5.3896868355 39.2573437884 0.5084417165 0.7500000000 0.8637814464 -0.0730013971 1.7965622785 41.2583212461 -0.0005009051 0.2500000000 0.9075555404 7.0507103975 1.7965622785 41.8375961648 0.4986232316 0.2500000000 0.9205343842 10.8210973462 1.7965622785 44.1431754731 0.7630195811 0.2500000000 0.9713753386 3.2962854008 1.7965622785 44.1565344057 0.2358622030 0.2500000000 0.9714193235 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4402 0.0000 0.0002 14.2743 -0.0000 -0.0726 0.0000 0.8743 0.0000 -0.0000 7.1862 0.0000 0.0007 -0.0000 0.1382 -0.0215 -0.0000 45.4609 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.27433 a2= 7.18625 a3= 45.46098 a.u. a = 90.00000 b = 90.17794 g = 90.00000 deg. axis angle 19.30423 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4402 0.0000 0.0002 14.2743 -0.0000 -0.0726 0.0000 0.8743 0.0000 -0.0000 7.1862 0.0000 0.0007 -0.0000 0.1382 -0.0215 -0.0000 45.4609 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.309613711 5.389686835 12.041507304 0.000000000 2 8.430511136 5.389686835 10.628506324 0.000000000 3 3.820786794 1.796562278 9.300113311 0.000000000 4 10.498995150 1.796562278 9.128068467 0.000000000 5 0.064184422 1.796562278 6.856454840 0.000000000 6 7.006772298 1.796562278 6.182028627 0.000000000 7 0.000442399 5.389686835 4.202599455 0.000000000 8 7.151042349 5.389686835 3.601776250 0.000000000 9 3.380655400 5.389686835 1.296196942 0.000000000 10 10.905467346 5.389686835 1.282838009 0.000000000 11 9.892139036 1.796562278 33.397865111 0.000000000 12 5.771241610 1.796562278 34.810866091 0.000000000 13 10.380965952 5.389686835 36.139259104 0.000000000 14 3.702757597 5.389686835 36.311303948 0.000000000 15 -0.136743421 5.389686835 38.604465861 0.000000000 16 7.194980448 5.389686835 39.257343788 0.000000000 17 -0.073001397 1.796562278 41.258321246 0.000000000 18 7.050710397 1.796562278 41.837596165 0.000000000 19 10.821097346 1.796562278 44.143175473 0.000000000 20 3.296285401 1.796562278 44.156534406 0.000000000 === Symmetrized internal coordinates === 1 0.303261086 0.750000000 0.265019755 2 0.591797035 0.750000000 0.234074858 3 0.268709257 0.250000000 0.204701167 4 0.736539158 0.250000000 0.201138461 5 0.005263162 0.250000000 0.150823348 6 0.491558284 0.250000000 0.136218554 7 0.000500905 0.750000000 0.092444460 8 0.501376768 0.750000000 0.079465616 9 0.236980419 0.750000000 0.028624661 10 0.764137797 0.750000000 0.028580677 11 0.696738914 0.250000000 0.734980245 12 0.408202965 0.250000000 0.765925142 13 0.731290743 0.750000000 0.795298833 14 0.263460842 0.750000000 0.798861539 15 -0.005263162 0.750000000 0.849176652 16 0.508441716 0.750000000 0.863781446 17 -0.000500905 0.250000000 0.907555540 18 0.498623232 0.250000000 0.920534384 19 0.763019581 0.250000000 0.971375339 20 0.235862203 0.250000000 0.971419323 === Lattice parameters === a ,b ,c = 14.27432801 7.18624911 45.46097861 Bohr alpha,beta,gamma = 90.00000000 90.17794101 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 -0.0000 3.5931 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 3.5931 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 58 KNXP,KNYP,KNZP = 19 10 58 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 58 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5059 40333 40333 !pwBS kgp_reduced = 40333 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40333 !kgp = 40333 !kgp_reduced = 40333 !|| ista_kngp, iend_kngp = 1, 2017, mp_kngp = 2017, kngp = 40333 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 784 n_rGpv = 19 10 58 mmdim = 38 20 116 !pwBS: g_list size = 38 20 116 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 131152704 186644864 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 190499200 190499328 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1099 -0.3279 0.0689 -0.2500 -0.3750 0.5000 0.5000 2 -0.1099 -0.1093 0.0689 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5062 5062 6227 !# JJT(=sum(iba)) = 10077 MEAN GRV = 3.99993872 !# pwbs kg_gamma = 0 ! iba( 1) = 5015, nbase( 5015, 1) = 6227 ! iba( 2) = 5062, nbase( 5062, 2) = 5713 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2017, mp_kgpm = 2017, kgpm = 40333 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5015 <> !|| ik = 2 iba( 2) = 5062 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002047458708 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2047458708D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40333 newldg = 13381 Ewald sum = 0.200163301776D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 14 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.85100 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 15 m_ES_Vnonlocal_W 0.04000 8 3 4 11 betar_dot_Psi 0.03800 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03000 42 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 16 evolve_WFs_in_subspace 0.01400 2 8 9 4 m_PP_local_part 0.01300 1 9 10 12 energy_eigen_values 0.00900 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00500 4 12 13 23 m_CD_hardpart 0.00100 1 13 14 30 m_CD_wd_chgq 0.00100 1 14 <> ---- iteration(total, unitcell, ionic, elelctronic) = 7483 196 1 1 ---- TOTAL ENERGY FOR 7483 -TH ITER= -48.455656397203 edel = 0.301495D+02 : SOLVER = SUBMAT + PKOSUGI KI= 52.100702253023 HA= 214.939563705043 XC= -21.962954317484 LO= -511.446975431756 NL= 17.750705617879 EW= 200.163301776093 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 896, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 7483) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06200 23.85 6 1 2 17 decide_correction_vector 0.05600 21.54 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04100 15.77 54 3 4 20 prepare_Hloc_phi 0.03800 14.62 6 4 5 15 m_ES_Vnonlocal_W 0.03700 14.23 8 5 6 8 m_XC_cal_potential 0.02400 9.23 2 6 7 11 betar_dot_Psi 0.02300 8.85 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.77 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.23 6 9 10 22 m_CD_softpart 0.00800 3.08 1 10 Total cputime of ( 7483 )-th iteration 0.26000 / 1624.797 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7484 196 1 2 ---- TOTAL ENERGY FOR 7484 -TH ITER= -76.090812309899 edel = -0.276352D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.807639122618 HA= 291.126757581065 XC= -24.243573638965 LO= -596.699348903827 NL= 20.754411753116 EW= 200.163301776093 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 74, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7485 196 1 3 ---- TOTAL ENERGY FOR 7485 -TH ITER= -77.743762651687 edel = -0.165295D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.676263975564 HA= 292.238358090287 XC= -24.383092771596 LO= -597.080068368359 NL= 19.641474646324 EW= 200.163301776093 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7486 196 1 4 ---- TOTAL ENERGY FOR 7486 -TH ITER= -78.196971308021 edel = -0.453209D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.211696475067 HA= 289.684637849680 XC= -24.274737914627 LO= -593.880414981142 NL= 18.898545486908 EW= 200.163301776093 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7487 196 1 5 ---- TOTAL ENERGY FOR 7487 -TH ITER= -78.440610469030 edel = -0.243639D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.348078610218 HA= 285.907477772155 XC= -23.966996906403 LO= -588.564271766992 NL= 17.671800045898 EW= 200.163301776093 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7488 196 1 6 ---- TOTAL ENERGY FOR 7488 -TH ITER= -78.469731226710 edel = -0.291208D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.340565390634 HA= 285.245338039675 XC= -23.962385525765 LO= -587.874134570165 NL= 17.617583662817 EW= 200.163301776093 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7489 196 1 7 ---- TOTAL ENERGY FOR 7489 -TH ITER= -78.515489499243 edel = -0.457583D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.301103968629 HA= 283.573788509357 XC= -23.948115779663 LO= -586.086467877237 NL= 17.480899903578 EW= 200.163301776093 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7490 196 1 8 ---- TOTAL ENERGY FOR 7490 -TH ITER= -78.536777156378 edel = -0.212877D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.247674322626 HA= 282.639586231630 XC= -23.928802347018 LO= -585.093790228029 NL= 17.435253088320 EW= 200.163301776093 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 269, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7491 196 1 9 ---- TOTAL ENERGY FOR 7491 -TH ITER= -78.588684093496 edel = -0.519069D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.160047582043 HA= 278.994763150817 XC= -23.896324747853 LO= -581.445381838715 NL= 17.434909984119 EW= 200.163301776093 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1030, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7492 196 1 10 ---- TOTAL ENERGY FOR 7492 -TH ITER= -78.594756036256 edel = -0.607194D-02 : SOLVER = SUBMAT + PKOSUGI KI= 30.139548397126 HA= 278.193553003076 XC= -23.888993727710 LO= -580.625578540449 NL= 17.423413055609 EW= 200.163301776093 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2599, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7493 196 1 11 ---- TOTAL ENERGY FOR 7493 -TH ITER= -78.598521272777 edel = -0.376524D-02 : SOLVER = SUBMAT + RMM3 KI= 30.109160833881 HA= 277.857645336258 XC= -23.875791602795 LO= -580.247164099002 NL= 17.394326482788 EW= 200.163301776093 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3175, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 7493) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03400 21.52 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02900 18.35 36 2 3 11 betar_dot_Psi 0.02400 15.19 10 3 4 8 m_XC_cal_potential 0.02300 14.56 2 4 5 10 modified_gram_schmidt 0.01400 8.86 2 5 6 16 evolve_WFs_in_subspace 0.01400 8.86 2 6 7 22 m_CD_softpart 0.00700 4.43 1 7 8 12 energy_eigen_values 0.00500 3.16 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 7493 )-th iteration 0.15800 / 1627.293 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7494 196 1 12 ---- TOTAL ENERGY FOR 7494 -TH ITER= -78.601205291453 edel = -0.268402D-02 : SOLVER = SUBMAT + RMM3 KI= 30.103919515718 HA= 277.356579809108 XC= -23.873619655688 LO= -579.751380663866 NL= 17.399993927182 EW= 200.163301776093 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3864, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7495 196 1 13 ---- TOTAL ENERGY FOR 7495 -TH ITER= -78.603937573890 edel = -0.273228D-02 : SOLVER = SUBMAT + RMM3 KI= 30.084446077874 HA= 276.541983108411 XC= -23.865162274097 LO= -578.926722729720 NL= 17.398216467548 EW= 200.163301776093 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4302, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7496 196 1 14 ---- TOTAL ENERGY FOR 7496 -TH ITER= -78.604595967102 edel = -0.658393D-03 : SOLVER = SUBMAT + RMM3 KI= 30.068774574389 HA= 276.253193348100 XC= -23.858538871943 LO= -578.614343559411 NL= 17.383016765669 EW= 200.163301776093 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2240, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7497 196 1 15 ---- TOTAL ENERGY FOR 7497 -TH ITER= -78.604823538574 edel = -0.227571D-03 : SOLVER = SUBMAT + RMM3 KI= 30.060397066409 HA= 276.297468353671 XC= -23.855574364361 LO= -578.651058234605 NL= 17.380641864220 EW= 200.163301776093 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1947, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7498 196 1 16 ---- TOTAL ENERGY FOR 7498 -TH ITER= -78.605008398911 edel = -0.184860D-03 : SOLVER = SUBMAT + RMM3 KI= 30.046490581673 HA= 275.959085397147 XC= -23.850571235567 LO= -578.295562103629 NL= 17.372247185371 EW= 200.163301776093 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 7498) >> no id subroutine name time(sec) r(%) count no(2) 1 8 m_XC_cal_potential 0.03400 19.43 2 1 2 15 m_ES_Vnonlocal_W 0.03400 19.43 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 15.43 36 3 4 11 betar_dot_Psi 0.02200 12.57 10 4 5 16 evolve_WFs_in_subspace 0.01500 8.57 2 5 6 10 modified_gram_schmidt 0.01300 7.43 2 6 7 22 m_CD_softpart 0.01100 6.29 1 7 8 12 energy_eigen_values 0.00500 2.86 2 8 9 23 m_CD_hardpart 0.00100 0.57 1 9 10 25 m_CD_mix_pulay 0.00100 0.57 1 10 Total cputime of ( 7498 )-th iteration 0.17500 / 1628.105 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7499 196 1 17 ---- TOTAL ENERGY FOR 7499 -TH ITER= -78.605073690778 edel = -0.652919D-04 : SOLVER = SUBMAT + RMM3 KI= 30.043173098829 HA= 276.017565430339 XC= -23.849657839824 LO= -578.348348443018 NL= 17.368892286803 EW= 200.163301776093 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 7499) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 20.62 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02900 18.13 36 2 3 11 betar_dot_Psi 0.02200 13.75 10 3 4 8 m_XC_cal_potential 0.02200 13.75 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.38 2 5 6 10 modified_gram_schmidt 0.01400 8.75 2 6 7 22 m_CD_softpart 0.00700 4.38 1 7 8 12 energy_eigen_values 0.00600 3.75 2 8 9 9 m_ESlhxc_potential 0.00100 0.62 1 9 10 25 m_CD_mix_pulay 0.00100 0.62 1 10 Total cputime of ( 7499 )-th iteration 0.16000 / 1628.265 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7500 196 1 18 ---- TOTAL ENERGY FOR 7500 -TH ITER= -78.605087931567 edel = -0.142408D-04 : SOLVER = SUBMAT + RMM3 KI= 30.041595570695 HA= 275.980646499306 XC= -23.849044544231 LO= -578.310557095692 NL= 17.368969862261 EW= 200.163301776093 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7501 196 1 19 ---- TOTAL ENERGY FOR 7501 -TH ITER= -78.605097912110 edel = -0.998054D-05 : SOLVER = SUBMAT + RMM3 KI= 30.042403218335 HA= 275.934232079852 XC= -23.849245770488 LO= -578.266768703407 NL= 17.370979487505 EW= 200.163301776093 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7502 196 1 20 ---- TOTAL ENERGY FOR 7502 -TH ITER= -78.605097559057 edel = 0.353053D-06 : SOLVER = SUBMAT + RMM3 KI= 30.041960277073 HA= 275.905696513946 XC= -23.849033251910 LO= -578.237809882738 NL= 17.370787008479 EW= 200.163301776093 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7503 196 1 21 ---- TOTAL ENERGY FOR 7503 -TH ITER= -78.605100557972 edel = -0.299892D-05 : SOLVER = SUBMAT + RMM3 KI= 30.042490092444 HA= 275.926723153904 XC= -23.849220581939 LO= -578.259419186575 NL= 17.371024188101 EW= 200.163301776093 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7504 196 1 22 ---- TOTAL ENERGY FOR 7504 -TH ITER= -78.605101155287 edel = -0.597315D-06 : SOLVER = SUBMAT + RMM3 KI= 30.042525588587 HA= 275.930520424911 XC= -23.849217177173 LO= -578.263225443699 NL= 17.370993675994 EW= 200.163301776093 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7505 196 1 23 ---- TOTAL ENERGY FOR 7505 -TH ITER= -78.605101468195 edel = -0.312908D-06 : SOLVER = SUBMAT + RMM3 KI= 30.042496323569 HA= 275.935970016541 XC= -23.849214157685 LO= -578.268580625942 NL= 17.370925199229 EW= 200.163301776093 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7506 196 1 24 ---- TOTAL ENERGY FOR 7506 -TH ITER= -78.605101555748 edel = -0.875537D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042430921607 HA= 275.936982135085 XC= -23.849193757020 LO= -578.269511484571 NL= 17.370888853057 EW= 200.163301776093 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7507 196 1 25 ---- TOTAL ENERGY FOR 7507 -TH ITER= -78.605101638854 edel = -0.831057D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042346436496 HA= 275.935532780354 XC= -23.849160601206 LO= -578.267988274623 NL= 17.370866244032 EW= 200.163301776093 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7508 196 1 26 ---- TOTAL ENERGY FOR 7508 -TH ITER= -78.605101654584 edel = -0.157295D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042357130792 HA= 275.936888066906 XC= -23.849166036173 LO= -578.269372223948 NL= 17.370889631747 EW= 200.163301776093 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7509 196 1 27 ---- TOTAL ENERGY FOR 7509 -TH ITER= -78.605101664127 edel = -0.954286D-08 : SOLVER = SUBMAT + RMM3 KI= 30.042361720838 HA= 275.937137232166 XC= -23.849167515973 LO= -578.269625606231 NL= 17.370890728980 EW= 200.163301776093 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7510 196 1 28 ---- TOTAL ENERGY FOR 7510 -TH ITER= -78.605101672524 edel = -0.839778D-08 : SOLVER = SUBMAT + RMM3 KI= 30.042361825321 HA= 275.936468097762 XC= -23.849166609489 LO= -578.268963319795 NL= 17.370896557584 EW= 200.163301776093 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7511 196 1 29 ---- TOTAL ENERGY FOR 7511 -TH ITER= -78.605101668833 edel = 0.369130D-08 : SOLVER = SUBMAT + RMM3 KI= 30.042351671107 HA= 275.936006651428 XC= -23.849162367322 LO= -578.268491316726 NL= 17.370891916587 EW= 200.163301776093 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7512 196 1 30 ---- TOTAL ENERGY FOR 7512 -TH ITER= -78.605101670287 edel = -0.145445D-08 : SOLVER = SUBMAT + RMM3 KI= 30.042349453776 HA= 275.935985498236 XC= -23.849161736039 LO= -578.268466938954 NL= 17.370890276601 EW= 200.163301776093 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1454D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.995106868671D-03 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 7512 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.309614 5.389687 12.041507 0.000055 0.000000 0.000994 0.000995 !forc 2 11 9.892139 1.796562 33.397865 -0.000055 0.000000 -0.000994 0.000995 !forc 3 2 8.430511 5.389687 10.628506 -0.000111 0.000000 0.000800 0.000808 !forc 4 12 5.771242 1.796562 34.810866 0.000111 0.000000 -0.000800 0.000808 !forc 5 3 3.820787 1.796562 9.300113 0.000020 0.000000 0.000697 0.000698 !forc 6 13 10.380966 5.389687 36.139259 -0.000020 0.000000 -0.000697 0.000698 !forc 7 4 10.498995 1.796562 9.128068 -0.000030 0.000000 0.000687 0.000688 !forc 8 14 3.702758 5.389687 36.311304 0.000030 0.000000 -0.000687 0.000688 !forc 9 5 0.064184 1.796562 6.856455 -0.000008 0.000000 0.000611 0.000611 !forc 10 15 -0.136743 5.389687 38.604466 0.000008 0.000000 -0.000611 0.000611 STRESS TENSOR KI 0.0042611885 -0.0000000000 0.0000092469 -0.0000000000 0.0042867680 0.0000000000 0.0000092469 0.0000000000 0.0043365938 STRESS TENSOR G1 -0.0004233707 0.0000000000 -0.0000045346 0.0000000000 -0.0004216923 0.0000000000 -0.0000045346 0.0000000000 -0.0004334359 STRESS TENSOR G2 0.0003000365 -0.0000000000 0.0000030065 -0.0000000000 0.0002999470 -0.0000000000 0.0000030065 -0.0000000000 0.0003060952 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014434710 0.0000000000 0.0000000000 0.0000000000 -0.0014434710 0.0000000000 0.0000000000 0.0000000000 -0.0014434710 STRESS TENSOR XC -0.0015668052 0.0000000000 -0.0000015281 0.0000000000 -0.0015652162 0.0000000000 -0.0000015281 0.0000000000 -0.0015708116 STRESS TENSOR LO -0.1195176606 0.0000000000 0.0010628412 0.0000000000 -0.1214995552 0.0000000000 0.0010628412 0.0000000000 0.1150937470 STRESS TENSOR HA 0.0576387076 -0.0000000000 -0.0003482208 -0.0000000000 0.0584644342 -0.0000000000 -0.0003482208 -0.0000000000 -0.0569315533 STRESS TENSOR NL 0.0052232968 -0.0000000000 -0.0000529653 -0.0000000000 0.0052287608 0.0000000000 -0.0000529653 0.0000000000 0.0051935663 STRESS TENSOR EW 0.0539559010 -0.0000000000 -0.0006694236 -0.0000000000 0.0550906775 -0.0000000000 -0.0006694236 -0.0000000000 -0.0661236021 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000053720 -0.0000000000 -0.0000000497 -0.0000000000 0.0000058690 -0.0000000000 -0.0000000497 -0.0000000000 -0.0000020599 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000053720 -0.0000000000 -0.0000000497 -0.0000000000 0.0000058690 -0.0000000000 -0.0000000497 -0.0000000000 -0.0000020599 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.30961371 5.38968684 12.04150730 0.3032611 0.7500000 0.2650198 !ion 2 8.43051114 5.38968684 10.62850632 0.5917970 0.7500000 0.2340749 !ion 3 3.82078679 1.79656228 9.30011331 0.2687093 0.2500000 0.2047012 !ion 4 10.49899515 1.79656228 9.12806847 0.7365392 0.2500000 0.2011385 !ion 5 0.06418442 1.79656228 6.85645484 0.0052632 0.2500000 0.1508233 !ion 6 7.00677230 1.79656228 6.18202863 0.4915583 0.2500000 0.1362186 !ion 7 0.00044240 5.38968684 4.20259945 0.0005009 0.7500000 0.0924445 !ion 8 7.15104235 5.38968684 3.60177625 0.5013768 0.7500000 0.0794656 !ion 9 3.38065540 5.38968684 1.29619694 0.2369804 0.7500000 0.0286247 !ion 10 10.90546735 5.38968684 1.28283801 0.7641378 0.7500000 0.0285807 !ion 11 9.89213904 1.79656228 33.39786511 0.6967389 0.2500000 0.7349802 !ion 12 5.77124161 1.79656228 34.81086609 0.4082030 0.2500000 0.7659251 !ion 13 10.38096595 5.38968684 36.13925910 0.7312907 0.7500000 0.7952988 !ion 14 3.70275760 5.38968684 36.31130395 0.2634608 0.7500000 0.7988615 !ion 15 -0.13674342 5.38968684 38.60446586 -0.0052632 0.7500000 0.8491767 !ion 16 7.19498045 5.38968684 39.25734379 0.5084417 0.7500000 0.8637814 !ion 17 -0.07300140 1.79656228 41.25832125 -0.0005009 0.2500000 0.9075555 !ion 18 7.05071040 1.79656228 41.83759616 0.4986232 0.2500000 0.9205344 !ion 19 10.82109735 1.79656228 44.14317547 0.7630196 0.2500000 0.9713753 !ion 20 3.29628540 1.79656228 44.15653441 0.2358622 0.2500000 0.9714193 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05707161 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.008068 0.019166 0.026144 0.073357 0.084671 0.101114 ik = 2 0.032054 0.045096 0.051731 0.101420 0.102809 0.132494 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.03400 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 36 3 4 11 betar_dot_Psi 0.02200 10 4 5 16 evolve_WFs_in_subspace 0.01500 2 5 6 26 m_Force_term_drv_of_flmt 0.01500 1 6 7 10 modified_gram_schmidt 0.01300 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00600 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 24 m_CD_convergence_check 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303261 0.750000 0.265020 4.3096 5.3897 12.0415 1 1 1 !** 2 0.591797 0.750000 0.234075 8.4305 5.3897 10.6285 1 1 1 !** 3 0.268709 0.250000 0.204701 3.8208 1.7966 9.3001 1 1 1 !** 4 0.736539 0.250000 0.201138 10.4990 1.7966 9.1281 1 1 1 !** 5 0.005263 0.250000 0.150823 0.0642 1.7966 6.8565 1 1 1 !** 6 0.491558 0.250000 0.136219 7.0068 1.7966 6.1820 1 1 1 !** 7 0.000501 0.750000 0.092444 0.0004 5.3897 4.2026 1 1 1 !** 8 0.501377 0.750000 0.079466 7.1510 5.3897 3.6018 1 1 1 !** 9 0.236980 0.750000 0.028625 3.3807 5.3897 1.2962 1 1 1 !** 10 0.764138 0.750000 0.028581 10.9055 5.3897 1.2828 1 1 1 !** 11 0.696739 0.250000 0.734980 9.8921 1.7966 33.3979 1 1 1 !** 12 0.408203 0.250000 0.765925 5.7712 1.7966 34.8109 1 1 1 !** 13 0.731291 0.750000 0.795299 10.3810 5.3897 36.1393 1 1 1 !** 14 0.263461 0.750000 0.798862 3.7028 5.3897 36.3113 1 1 1 !** 15 -0.005263 0.750000 0.849177 -0.1367 5.3897 38.6045 1 1 1 !** 16 0.508442 0.750000 0.863781 7.1950 5.3897 39.2573 1 1 1 !** 17 -0.000501 0.250000 0.907556 -0.0730 1.7966 41.2583 1 1 1 !** 18 0.498623 0.250000 0.920534 7.0507 1.7966 41.8376 1 1 1 !** 19 0.763020 0.250000 0.971375 10.8211 1.7966 44.1432 1 1 1 !** 20 0.235862 0.250000 0.971419 3.2963 1.7966 44.1565 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2743117450 -0.0000000000 -0.0215482858 b_vector -0.0000000000 7.1862491139 -0.0000000000 c_vector -0.0725589985 0.0000000000 45.4609207008 -- stress tensor obtained from iteration_unit_cell 196 -- -0.0000053720 -0.0000000000 -0.0000000497 -0.0000000000 0.0000058690 -0.0000000000 -0.0000000497 -0.0000000000 -0.0000020599 -- current cps and pos -- 4.3096137106 5.3896868355 12.0415073036 0.3032610858 0.7500000000 0.2650197549 8.4305111362 5.3896868355 10.6285063236 0.5917970354 0.7500000000 0.2340748575 3.8207867945 1.7965622785 9.3001133108 0.2687092572 0.2500000000 0.2047011673 10.4989951499 1.7965622785 9.1280684669 0.7365391581 0.2500000000 0.2011384610 0.0641844220 1.7965622785 6.8564548397 0.0052631619 0.2500000000 0.1508233477 7.0067722981 1.7965622785 6.1820286266 0.4915582835 0.2500000000 0.1362185536 0.0004423986 5.3896868355 4.2025994547 0.0005009051 0.7500000000 0.0924444596 7.1510423491 5.3896868355 3.6017762501 0.5013767684 0.7500000000 0.0794656158 3.3806554003 5.3896868355 1.2961969419 0.2369804189 0.7500000000 0.0286246614 10.9054673458 5.3896868355 1.2828380093 0.7641377970 0.7500000000 0.0285806765 9.8921390359 1.7965622785 33.3978651114 0.6967389142 0.2500000000 0.7349802451 5.7712416103 1.7965622785 34.8108660913 0.4082029646 0.2500000000 0.7659251425 10.3809659521 5.3896868355 36.1392591042 0.7312907428 0.7500000000 0.7952988327 3.7027575967 5.3896868355 36.3113039481 0.2634608419 0.7500000000 0.7988615390 -0.1367434205 5.3896868355 38.6044658611 -0.0052631619 0.7500000000 0.8491766523 7.1949804484 5.3896868355 39.2573437884 0.5084417165 0.7500000000 0.8637814464 -0.0730013971 1.7965622785 41.2583212461 -0.0005009051 0.2500000000 0.9075555404 7.0507103975 1.7965622785 41.8375961648 0.4986232316 0.2500000000 0.9205343842 10.8210973462 1.7965622785 44.1431754731 0.7630195811 0.2500000000 0.9713753386 3.2962854008 1.7965622785 44.1565344057 0.2358622030 0.2500000000 0.9714193235 -- max. stress : 0.0000058690 -- -- force acting on the unit cell -- a_vector -0.0000766801 -0.0000000000 -0.0000006654 b_vector 0.0000000000 0.0000421763 0.0000000000 c_vector -0.0000018707 0.0000000000 -0.0000936415 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0012553239 0.0000000000 0.0000905523 b_vector -0.0000000000 -0.0006433110 0.0000000000 c_vector 0.0002711460 -0.0000000000 -0.0071956006 max: 0.0071956006 -- new lattice -- a_vector 14.2755670689 -0.0000000000 -0.0214577335 b_vector -0.0000000000 7.1856058029 -0.0000000000 c_vector -0.0722878525 0.0000000000 45.4537251001 -- new cps and pos -- 4.3100662605 5.3892043522 12.0396277882 0.3032610858 0.7500000000 0.2650197549 8.4313175016 5.3892043522 10.6268756030 0.5917970354 0.7500000000 0.2340748575 3.8211796155 1.7964014507 9.2986646952 0.2687092572 0.2500000000 0.2047011673 10.4999742829 1.7964014507 9.1266878502 0.7365391581 0.2500000000 0.2011384610 0.0642319242 1.7964014507 6.8553700517 0.0052631619 0.2500000000 0.1508233477 7.0074262981 1.7964014507 6.1810929640 0.4915582835 0.2500000000 0.1362185536 0.0004680934 5.3892043522 4.2019343067 0.0005009051 0.7500000000 0.0924444596 7.1516932861 5.3892043522 3.6012498481 0.5013767684 0.7500000000 0.0794656158 3.3809606490 5.3892043522 1.2960124293 0.2369804189 0.7500000000 0.0286246614 10.9064343357 5.3892043522 1.2827015485 0.7641377970 0.7500000000 0.0285806765 9.8932129559 1.7964014507 33.3926395784 0.6967389142 0.2500000000 0.7349802451 5.7719617148 1.7964014507 34.8053917636 0.4082029646 0.2500000000 0.7659251425 10.3820996009 5.3892043522 36.1336026714 0.7312907428 0.7500000000 0.7952988327 3.7033049334 5.3892043522 36.3055795164 0.2634608419 0.7500000000 0.7988615390 -0.1365197766 5.3892043522 38.5983550484 -0.0052631619 0.7500000000 0.8491766523 7.1958529183 5.3892043522 39.2511744026 0.5084417165 0.7500000000 0.8637814464 -0.0727559458 1.7964014507 41.2517907935 -0.0005009051 0.2500000000 0.9075555404 7.0515859303 1.7964014507 41.8310175185 0.4986232316 0.2500000000 0.9205343842 10.8223185674 1.7964014507 44.1362549372 0.7630195811 0.2500000000 0.9713753386 3.2968448807 1.7964014507 44.1495658181 0.2358622030 0.2500000000 0.9714193235 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4401 0.0000 0.0002 14.2756 -0.0000 -0.0723 0.0000 0.8744 0.0000 -0.0000 7.1856 0.0000 0.0007 -0.0000 0.1382 -0.0215 -0.0000 45.4537 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.27558 a2= 7.18561 a3= 45.45378 a.u. a = 90.00000 b = 90.17724 g = 90.00000 deg. axis angle 19.30823 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4401 0.0000 0.0002 14.2756 -0.0000 -0.0723 0.0000 0.8744 0.0000 -0.0000 7.1856 0.0000 0.0007 -0.0000 0.1382 -0.0215 -0.0000 45.4537 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.310066261 5.389204352 12.039627788 0.000000000 2 8.431317502 5.389204352 10.626875603 0.000000000 3 3.821179616 1.796401451 9.298664695 0.000000000 4 10.499974283 1.796401451 9.126687850 0.000000000 5 0.064231924 1.796401451 6.855370052 0.000000000 6 7.007426298 1.796401451 6.181092964 0.000000000 7 0.000468093 5.389204352 4.201934307 0.000000000 8 7.151693286 5.389204352 3.601249848 0.000000000 9 3.380960649 5.389204352 1.296012429 0.000000000 10 10.906434336 5.389204352 1.282701549 0.000000000 11 9.893212956 1.796401451 33.392639578 0.000000000 12 5.771961715 1.796401451 34.805391764 0.000000000 13 10.382099601 5.389204352 36.133602671 0.000000000 14 3.703304933 5.389204352 36.305579516 0.000000000 15 -0.136519777 5.389204352 38.598355048 0.000000000 16 7.195852918 5.389204352 39.251174403 0.000000000 17 -0.072755946 1.796401451 41.251790793 0.000000000 18 7.051585930 1.796401451 41.831017518 0.000000000 19 10.822318567 1.796401451 44.136254937 0.000000000 20 3.296844881 1.796401451 44.149565818 0.000000000 === Symmetrized internal coordinates === 1 0.303261086 0.750000000 0.265019755 2 0.591797035 0.750000000 0.234074858 3 0.268709257 0.250000000 0.204701167 4 0.736539158 0.250000000 0.201138461 5 0.005263162 0.250000000 0.150823348 6 0.491558284 0.250000000 0.136218554 7 0.000500905 0.750000000 0.092444460 8 0.501376768 0.750000000 0.079465616 9 0.236980419 0.750000000 0.028624661 10 0.764137797 0.750000000 0.028580677 11 0.696738914 0.250000000 0.734980245 12 0.408202965 0.250000000 0.765925142 13 0.731290743 0.750000000 0.795298833 14 0.263460842 0.750000000 0.798861539 15 -0.005263162 0.750000000 0.849176652 16 0.508441716 0.750000000 0.863781446 17 -0.000500905 0.250000000 0.907555540 18 0.498623232 0.250000000 0.920534384 19 0.763019581 0.250000000 0.971375339 20 0.235862203 0.250000000 0.971419323 === Lattice parameters === a ,b ,c = 14.27558320 7.18560580 45.45378258 Bohr alpha,beta,gamma = 90.00000000 90.17724266 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 3.5928 0.0000 1.0000 0.0000 0.5000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 3.5928 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 58 KNXP,KNYP,KNZP = 19 10 58 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 58 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5059 40325 40325 !pwBS kgp_reduced = 40325 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40325 !kgp = 40325 !kgp_reduced = 40325 !|| ista_kngp, iend_kngp = 1, 2017, mp_kngp = 2017, kngp = 40325 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 784 n_rGpv = 19 10 58 mmdim = 38 20 116 !pwBS: g_list size = 38 20 116 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 145768832 181572352 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 181558656 181558784 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1099 -0.3279 0.0689 -0.2500 -0.3750 0.5000 0.5000 2 -0.1099 -0.1093 0.0689 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5061 5061 6219 !# JJT(=sum(iba)) = 10073 MEAN GRV = 3.99983545 !# pwbs kg_gamma = 0 ! iba( 1) = 5012, nbase( 5012, 1) = 6219 ! iba( 2) = 5061, nbase( 5061, 2) = 5713 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2017, mp_kgpm = 2017, kgpm = 40325 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5012 <> !|| ik = 2 iba( 2) = 5061 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002047786040 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2047786040D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40325 newldg = 13377 Ewald sum = 0.200115406084D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 16 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.85000 1 1 2 8 m_XC_cal_potential 0.08700 4 2 3 15 m_ES_Vnonlocal_W 0.03400 8 3 4 13 m_ES_WF_in_Rspace(1) 0.03300 42 4 5 11 betar_dot_Psi 0.02800 12 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 10 modified_gram_schmidt 0.01500 4 7 8 16 evolve_WFs_in_subspace 0.01500 2 8 9 26 m_Force_term_drv_of_flmt 0.01500 1 9 10 4 m_PP_local_part 0.01300 1 10 11 12 energy_eigen_values 0.01200 4 11 12 22 m_CD_softpart 0.00700 1 12 13 24 m_CD_convergence_check 0.00100 1 13 14 25 m_CD_mix_pulay 0.00100 1 14 15 6 m_IS_structure_factor 0.00100 1 15 16 30 m_CD_wd_chgq 0.00100 1 16 <> ---- iteration(total, unitcell, ionic, elelctronic) = 7513 197 1 1 ---- TOTAL ENERGY FOR 7513 -TH ITER= -48.360616062140 edel = 0.302445D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.884653484808 HA= 210.952650199881 XC= -21.965735958814 LO= -507.080554647703 NL= 17.732964775829 EW= 200.115406083859 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1081, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 7513) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05600 21.54 6 1 2 17 decide_correction_vector 0.05500 21.15 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04600 17.69 54 3 4 15 m_ES_Vnonlocal_W 0.04300 16.54 8 4 5 20 prepare_Hloc_phi 0.04000 15.38 6 5 6 11 betar_dot_Psi 0.03000 11.54 10 6 7 8 m_XC_cal_potential 0.02300 8.85 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.38 2 8 9 22 m_CD_softpart 0.00800 3.08 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.69 6 10 Total cputime of ( 7513 )-th iteration 0.26000 / 1631.676 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7514 197 1 2 ---- TOTAL ENERGY FOR 7514 -TH ITER= -76.128079883819 edel = -0.277675D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.716207083321 HA= 291.514359808385 XC= -24.223788706542 LO= -596.916494298485 NL= 20.666744291903 EW= 200.115406083859 PC= 0.000000000000 EN= -0.000514146259 PHYSICALLY CORRECT ENERGY = -76.127822810689 ### Warning(4202): Number of <> = 84, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7515 197 1 3 ---- TOTAL ENERGY FOR 7515 -TH ITER= -77.772305754279 edel = -0.164423D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.625732236338 HA= 292.387293537149 XC= -24.359978858826 LO= -597.131675921767 NL= 19.590917168969 EW= 200.115406083859 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7516 197 1 4 ---- TOTAL ENERGY FOR 7516 -TH ITER= -78.187133403049 edel = -0.414828D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.198797385532 HA= 290.057446196865 XC= -24.267779474026 LO= -594.174027920870 NL= 18.883024325591 EW= 200.115406083859 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7517 197 1 5 ---- TOTAL ENERGY FOR 7517 -TH ITER= -78.434939705881 edel = -0.247806D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.309674418155 HA= 285.968912223366 XC= -23.952421964512 LO= -588.486769769719 NL= 17.610259302971 EW= 200.115406083859 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7518 197 1 6 ---- TOTAL ENERGY FOR 7518 -TH ITER= -78.465803524615 edel = -0.308638D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.337592312268 HA= 285.330319152780 XC= -23.960651549118 LO= -587.894734791088 NL= 17.606265266684 EW= 200.115406083859 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7519 197 1 7 ---- TOTAL ENERGY FOR 7519 -TH ITER= -78.523811300687 edel = -0.580078D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.306386127134 HA= 283.179756886331 XC= -23.950913451560 LO= -585.663503808016 NL= 17.489056861565 EW= 200.115406083859 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7520 197 1 8 ---- TOTAL ENERGY FOR 7520 -TH ITER= -78.536689527377 edel = -0.128782D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.275497476483 HA= 282.599641686664 XC= -23.939424098912 LO= -585.046911296955 NL= 17.459100621485 EW= 200.115406083859 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7521 197 1 9 ---- TOTAL ENERGY FOR 7521 -TH ITER= -78.569334126425 edel = -0.326446D-01 : SOLVER = SUBMAT + RMM3 KI= 30.190785541204 HA= 280.670490650500 XC= -23.905873423517 LO= -583.072892737310 NL= 17.432749758838 EW= 200.115406083859 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1033, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 7521) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03900 24.38 8 1 2 11 betar_dot_Psi 0.03300 20.62 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 16.88 36 3 4 8 m_XC_cal_potential 0.02400 15.00 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.75 2 5 6 22 m_CD_softpart 0.00700 4.38 1 6 7 12 energy_eigen_values 0.00400 2.50 2 7 8 10 modified_gram_schmidt 0.00300 1.88 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 7521 )-th iteration 0.16000 / 1633.670 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7522 197 1 10 ---- TOTAL ENERGY FOR 7522 -TH ITER= -78.584154367353 edel = -0.148202D-01 : SOLVER = SUBMAT + RMM3 KI= 30.146093838308 HA= 279.340818963244 XC= -23.889486941937 LO= -581.709888433876 NL= 17.412902123051 EW= 200.115406083859 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1002, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7523 197 1 11 ---- TOTAL ENERGY FOR 7523 -TH ITER= -78.594501226747 edel = -0.103469D-01 : SOLVER = SUBMAT + RMM3 KI= 30.135763622803 HA= 278.469361362176 XC= -23.886325879784 LO= -580.835859609029 NL= 17.407153193229 EW= 200.115406083859 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4095, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7524 197 1 12 ---- TOTAL ENERGY FOR 7524 -TH ITER= -78.600345229412 edel = -0.584400D-02 : SOLVER = SUBMAT + RMM3 KI= 30.106395391517 HA= 276.679083267434 XC= -23.875097774782 LO= -579.020552386737 NL= 17.394420189298 EW= 200.115406083859 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4145, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7525 197 1 13 ---- TOTAL ENERGY FOR 7525 -TH ITER= -78.603846336146 edel = -0.350111D-02 : SOLVER = SUBMAT + RMM3 KI= 30.072391544945 HA= 275.883173853270 XC= -23.860116325711 LO= -578.200958262860 NL= 17.386256770351 EW= 200.115406083859 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3635, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7526 197 1 14 ---- TOTAL ENERGY FOR 7526 -TH ITER= -78.604076220791 edel = -0.229885D-03 : SOLVER = SUBMAT + RMM3 KI= 30.068618933792 HA= 275.844450702891 XC= -23.857193119770 LO= -578.166915808695 NL= 17.391556987132 EW= 200.115406083859 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1837, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7527 197 1 15 ---- TOTAL ENERGY FOR 7527 -TH ITER= -78.604410689785 edel = -0.334469D-03 : SOLVER = SUBMAT + RMM3 KI= 30.067702548246 HA= 276.300007461285 XC= -23.858900199784 LO= -578.608260238036 NL= 17.379633654645 EW= 200.115406083859 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1431, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7528 197 1 16 ---- TOTAL ENERGY FOR 7528 -TH ITER= -78.604487368264 edel = -0.766785D-04 : SOLVER = SUBMAT + RMM3 KI= 30.058956422790 HA= 276.355834294752 XC= -23.855620527632 LO= -578.653351746537 NL= 17.374288104505 EW= 200.115406083859 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 45, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7529 197 1 17 ---- TOTAL ENERGY FOR 7529 -TH ITER= -78.604889038656 edel = -0.401670D-03 : SOLVER = SUBMAT + RMM3 KI= 30.052219604997 HA= 276.192140698032 XC= -23.853169374875 LO= -578.484724517284 NL= 17.373238466616 EW= 200.115406083859 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7530 197 1 18 ---- TOTAL ENERGY FOR 7530 -TH ITER= -78.605017265781 edel = -0.128227D-03 : SOLVER = SUBMAT + RMM3 KI= 30.044707318984 HA= 276.019391206354 XC= -23.850266868607 LO= -578.304290032808 NL= 17.370035026437 EW= 200.115406083859 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7531 197 1 19 ---- TOTAL ENERGY FOR 7531 -TH ITER= -78.605046348742 edel = -0.290830D-04 : SOLVER = SUBMAT + RMM3 KI= 30.044850104641 HA= 275.977888956404 XC= -23.850255457160 LO= -578.264354469523 NL= 17.371418433037 EW= 200.115406083859 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7532 197 1 20 ---- TOTAL ENERGY FOR 7532 -TH ITER= -78.605061975025 edel = -0.156263D-04 : SOLVER = SUBMAT + RMM3 KI= 30.042676526375 HA= 275.857142743845 XC= -23.849342295787 LO= -578.141458780241 NL= 17.370513746924 EW= 200.115406083859 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7533 197 1 21 ---- TOTAL ENERGY FOR 7533 -TH ITER= -78.605069205386 edel = -0.723036D-05 : SOLVER = SUBMAT + RMM3 KI= 30.044190244614 HA= 275.880782939625 XC= -23.849967625901 LO= -578.166959223459 NL= 17.371478375876 EW= 200.115406083859 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7534 197 1 22 ---- TOTAL ENERGY FOR 7534 -TH ITER= -78.605070393395 edel = -0.118801D-05 : SOLVER = SUBMAT + RMM3 KI= 30.044421034563 HA= 275.880653709679 XC= -23.850027603984 LO= -578.167176694552 NL= 17.371653077041 EW= 200.115406083859 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7535 197 1 23 ---- TOTAL ENERGY FOR 7535 -TH ITER= -78.605071001366 edel = -0.607972D-06 : SOLVER = SUBMAT + RMM3 KI= 30.044573901568 HA= 275.887165667818 XC= -23.850087860447 LO= -578.173866103791 NL= 17.371737309627 EW= 200.115406083859 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7536 197 1 24 ---- TOTAL ENERGY FOR 7536 -TH ITER= -78.605071396982 edel = -0.395616D-06 : SOLVER = SUBMAT + RMM3 KI= 30.044285055871 HA= 275.894209918705 XC= -23.849975693707 LO= -578.180536056207 NL= 17.371539294497 EW= 200.115406083859 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7537 197 1 25 ---- TOTAL ENERGY FOR 7537 -TH ITER= -78.605071566982 edel = -0.170000D-06 : SOLVER = SUBMAT + RMM3 KI= 30.044109346644 HA= 275.886135854492 XC= -23.849907546715 LO= -578.172241738376 NL= 17.371426433113 EW= 200.115406083859 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7538 197 1 26 ---- TOTAL ENERGY FOR 7538 -TH ITER= -78.605071679775 edel = -0.112793D-06 : SOLVER = SUBMAT + RMM3 KI= 30.044086362450 HA= 275.888180422011 XC= -23.849898317810 LO= -578.174239052564 NL= 17.371392822279 EW= 200.115406083859 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7539 197 1 27 ---- TOTAL ENERGY FOR 7539 -TH ITER= -78.605071734966 edel = -0.551913D-07 : SOLVER = SUBMAT + RMM3 KI= 30.044174568504 HA= 275.892937267739 XC= -23.849931515357 LO= -578.179116430256 NL= 17.371458290545 EW= 200.115406083859 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7540 197 1 28 ---- TOTAL ENERGY FOR 7540 -TH ITER= -78.605071763267 edel = -0.283004D-07 : SOLVER = SUBMAT + RMM3 KI= 30.044170318194 HA= 275.891857476533 XC= -23.849928810461 LO= -578.178043523194 NL= 17.371466691803 EW= 200.115406083859 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7541 197 1 29 ---- TOTAL ENERGY FOR 7541 -TH ITER= -78.605071786445 edel = -0.231785D-07 : SOLVER = SUBMAT + RMM3 KI= 30.044178963726 HA= 275.891191735187 XC= -23.849932603231 LO= -578.177388028568 NL= 17.371472062581 EW= 200.115406083859 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7542 197 1 30 ---- TOTAL ENERGY FOR 7542 -TH ITER= -78.605071794450 edel = -0.800502D-08 : SOLVER = SUBMAT + RMM3 KI= 30.044154098331 HA= 275.889823763947 XC= -23.849922474779 LO= -578.176003293047 NL= 17.371470027240 EW= 200.115406083859 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7543 197 1 31 ---- TOTAL ENERGY FOR 7543 -TH ITER= -78.605071799667 edel = -0.521712D-08 : SOLVER = SUBMAT + RMM3 KI= 30.044158906092 HA= 275.889815317006 XC= -23.849924452644 LO= -578.176000107173 NL= 17.371472453194 EW= 200.115406083859 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7544 197 1 32 ---- TOTAL ENERGY FOR 7544 -TH ITER= -78.605071801848 edel = -0.218057D-08 : SOLVER = SUBMAT + RMM3 KI= 30.044157635054 HA= 275.889904100800 XC= -23.849923747496 LO= -578.176084138519 NL= 17.371468264455 EW= 200.115406083859 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7545 197 1 33 ---- TOTAL ENERGY FOR 7545 -TH ITER= -78.605071803581 edel = -0.173283D-08 : SOLVER = SUBMAT + RMM3 KI= 30.044153557039 HA= 275.889534510273 XC= -23.849922277775 LO= -578.175711954819 NL= 17.371468277842 EW= 200.115406083859 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1733D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 7545 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.310066 5.389204 12.039628 0.000087 0.000000 0.001030 0.001034 !forc 2 11 9.893213 1.796401 33.392640 -0.000087 0.000000 -0.001030 0.001034 !forc 3 2 8.431318 5.389204 10.626876 -0.000148 0.000000 0.000832 0.000845 !forc 4 12 5.771962 1.796401 34.805392 0.000148 0.000000 -0.000832 0.000845 !forc 5 4 10.499974 1.796401 9.126688 -0.000013 0.000000 0.000697 0.000697 !forc 6 14 3.703305 5.389204 36.305580 0.000013 0.000000 -0.000697 0.000697 !forc 7 13 10.382100 5.389204 36.133603 -0.000005 0.000000 -0.000686 0.000686 !forc 8 3 3.821180 1.796401 9.298665 0.000005 0.000000 0.000686 0.000686 !forc 9 5 0.064232 1.796401 6.855370 -0.000004 0.000000 0.000651 0.000651 !forc 10 15 -0.136520 5.389204 38.598355 0.000004 0.000000 -0.000651 0.000651 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 40325 newldg = 13377 Ewald sum = 0.199917570151D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 7545) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 19.32 8 1 2 11 betar_dot_Psi 0.03700 17.87 12 2 3 8 m_XC_cal_potential 0.03500 16.91 3 3 4 13 m_ES_WF_in_Rspace(1) 0.03300 15.94 42 4 5 26 m_Force_term_drv_of_flmt 0.01500 7.25 1 5 6 16 evolve_WFs_in_subspace 0.01400 6.76 2 6 7 12 energy_eigen_values 0.01100 5.31 4 7 8 22 m_CD_softpart 0.00700 3.38 1 8 9 10 modified_gram_schmidt 0.00500 2.42 4 9 10 25 m_CD_mix_pulay 0.00200 0.97 1 10 Total cputime of ( 7545 )-th iteration 0.20700 / 1637.581 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7546 197 2 1 ---- TOTAL ENERGY FOR 7546 -TH ITER= -78.605096469904 edel = -0.246663D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.040975019048 HA= 275.694891156356 XC= -23.848613387981 LO= -577.780316234949 NL= 17.370396826605 EW= 199.917570151016 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 7546) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.14 6 1 2 17 decide_correction_vector 0.05600 21.37 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 16.79 54 3 4 15 m_ES_Vnonlocal_W 0.04100 15.65 8 4 5 20 prepare_Hloc_phi 0.04000 15.27 6 5 6 11 betar_dot_Psi 0.03100 11.83 10 6 7 8 m_XC_cal_potential 0.02400 9.16 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.34 2 8 9 22 m_CD_softpart 0.00800 3.05 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.67 6 10 Total cputime of ( 7546 )-th iteration 0.26200 / 1637.843 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7547 197 2 2 ---- TOTAL ENERGY FOR 7547 -TH ITER= -78.605096555217 edel = -0.853127D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.040854467156 HA= 275.685273852736 XC= -23.848574335528 LO= -577.770735201423 NL= 17.370514510826 EW= 199.917570151016 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7548 197 2 3 ---- TOTAL ENERGY FOR 7548 -TH ITER= -78.605096645491 edel = -0.902736D-07 : SOLVER = SUBMAT + RMM3 KI= 30.040906304223 HA= 275.687236488385 XC= -23.848597042736 LO= -577.772768135379 NL= 17.370555589002 EW= 199.917570151016 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 7548) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04200 26.25 8 1 2 11 betar_dot_Psi 0.03000 18.75 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02600 16.25 36 3 4 8 m_XC_cal_potential 0.02300 14.37 2 4 5 16 evolve_WFs_in_subspace 0.01200 7.50 2 5 6 22 m_CD_softpart 0.00700 4.38 1 6 7 12 energy_eigen_values 0.00500 3.12 2 7 8 10 modified_gram_schmidt 0.00300 1.88 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 10 25 m_CD_mix_pulay 0.00100 0.62 1 10 Total cputime of ( 7548 )-th iteration 0.16000 / 1638.267 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7549 197 2 4 ---- TOTAL ENERGY FOR 7549 -TH ITER= -78.605096713306 edel = -0.678151D-07 : SOLVER = SUBMAT + RMM3 KI= 30.040947117760 HA= 275.689732934020 XC= -23.848611271025 LO= -577.775312135380 NL= 17.370576490305 EW= 199.917570151016 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7550 197 2 5 ---- TOTAL ENERGY FOR 7550 -TH ITER= -78.605096760572 edel = -0.472657D-07 : SOLVER = SUBMAT + RMM3 KI= 30.041018630220 HA= 275.694644044549 XC= -23.848638071482 LO= -577.780320615033 NL= 17.370629100159 EW= 199.917570151016 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7551 197 2 6 ---- TOTAL ENERGY FOR 7551 -TH ITER= -78.605096762807 edel = -0.223555D-08 : SOLVER = SUBMAT + RMM3 KI= 30.041015863287 HA= 275.694585508142 XC= -23.848635959105 LO= -577.780262567192 NL= 17.370630241045 EW= 199.917570151016 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7552 197 2 7 ---- TOTAL ENERGY FOR 7552 -TH ITER= -78.605096763091 edel = -0.284189D-09 : SOLVER = SUBMAT + RMM3 KI= 30.041017675112 HA= 275.694635274958 XC= -23.848636245328 LO= -577.780319796871 NL= 17.370636178022 EW= 199.917570151016 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.2842D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.969561463881D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 7552 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.310370 5.389204 12.043233 0.000012 0.000000 0.000969 0.000970 !forc 2 11 9.892909 1.796401 33.389034 -0.000012 0.000000 -0.000969 0.000970 !forc 3 2 8.430798 5.389204 10.629787 -0.000055 0.000000 0.000765 0.000767 !forc 4 12 5.772481 1.796401 34.802481 0.000055 0.000000 -0.000765 0.000767 !forc 5 3 3.821199 1.796401 9.301064 0.000031 0.000000 0.000726 0.000726 !forc 6 13 10.382081 5.389204 36.131203 -0.000031 0.000000 -0.000726 0.000726 !forc 7 4 10.499929 1.796401 9.129128 -0.000060 0.000000 0.000689 0.000691 !forc 8 14 3.703350 5.389204 36.303139 0.000060 0.000000 -0.000689 0.000691 !forc 9 5 0.064217 1.796401 6.857648 -0.000014 0.000000 0.000566 0.000566 !forc 10 15 -0.136505 5.389204 38.596077 0.000014 0.000000 -0.000566 0.000566 STRESS TENSOR KI 0.0042614641 0.0000000000 0.0000092506 0.0000000000 0.0042876522 -0.0000000000 0.0000092506 -0.0000000000 0.0043369226 STRESS TENSOR G1 -0.0004234380 -0.0000000000 -0.0000045375 -0.0000000000 -0.0004217713 0.0000000000 -0.0000045375 0.0000000000 -0.0004334959 STRESS TENSOR G2 0.0003000825 0.0000000000 0.0000030085 0.0000000000 0.0003000020 -0.0000000000 0.0000030085 -0.0000000000 0.0003061363 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014436659 -0.0000000000 0.0000000000 -0.0000000000 -0.0014436659 0.0000000000 0.0000000000 0.0000000000 -0.0014436659 STRESS TENSOR XC -0.0015670214 -0.0000000000 -0.0000015290 -0.0000000000 -0.0015654353 0.0000000000 -0.0000015290 0.0000000000 -0.0015710255 STRESS TENSOR LO -0.1194308672 -0.0000000000 0.0010614970 -0.0000000000 -0.1214131739 0.0000000000 0.0010614970 0.0000000000 0.1150050160 STRESS TENSOR HA 0.0575955221 0.0000000000 -0.0003474742 0.0000000000 0.0584220071 -0.0000000000 -0.0003474742 -0.0000000000 -0.0568880119 STRESS TENSOR NL 0.0052240811 0.0000000000 -0.0000529578 0.0000000000 0.0052292808 -0.0000000000 -0.0000529578 -0.0000000000 0.0051943251 STRESS TENSOR EW 0.0539112440 0.0000000000 -0.0006688520 0.0000000000 0.0550455089 -0.0000000000 -0.0006688520 -0.0000000000 -0.0660796173 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000055774 0.0000000000 -0.0000000654 0.0000000000 0.0000058399 0.0000000000 -0.0000000654 0.0000000000 -0.0000023910 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000055774 0.0000000000 -0.0000000654 0.0000000000 0.0000058399 0.0000000000 -0.0000000654 0.0000000000 -0.0000023910 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.31036997 5.38920435 12.04323324 0.3032828 0.7500000 0.2650991 !ion 2 8.43079809 5.38920435 10.62978679 0.5917610 0.7500000 0.2341389 !ion 3 3.82119863 1.79640145 9.30106403 0.2687109 0.2500000 0.2047540 !ion 4 10.49992935 1.79640145 9.12912819 0.7365363 0.2500000 0.2011921 !ion 5 0.06421686 1.79640145 6.85764823 0.0052624 0.2500000 0.1508735 !ion 6 7.00738193 1.79640145 6.18303783 0.4915554 0.2500000 0.1362613 !ion 7 0.00036725 5.38920435 4.20290595 0.0004939 0.7500000 0.0924658 !ion 8 7.15173825 5.38920435 3.60191960 0.5013800 0.7500000 0.0794804 !ion 9 3.38106999 5.38920435 1.29676530 0.2369882 0.7500000 0.0286412 !ion 10 10.90638604 5.38920435 1.28328347 0.7641345 0.7500000 0.0285935 !ion 11 9.89290925 1.79640145 33.38903413 0.6967172 0.2500000 0.7349009 !ion 12 5.77248113 1.79640145 34.80248058 0.4082390 0.2500000 0.7658611 !ion 13 10.38208059 5.38920435 36.13120334 0.7312891 0.7500000 0.7952460 !ion 14 3.70334987 5.38920435 36.30313918 0.2634637 0.7500000 0.7988079 !ion 15 -0.13650472 5.38920435 38.59607687 -0.0052624 0.7500000 0.8491265 !ion 16 7.19589729 5.38920435 39.24922954 0.5084446 0.7500000 0.8637387 !ion 17 -0.07265510 1.79640145 41.25081915 -0.0004939 0.2500000 0.9075342 !ion 18 7.05154097 1.79640145 41.83034777 0.4986200 0.2500000 0.9205196 !ion 19 10.82220923 1.79640145 44.13550207 0.7630118 0.2500000 0.9713588 !ion 20 3.29689318 1.79640145 44.14898390 0.2358655 0.2500000 0.9714065 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05752407 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.008104 0.019191 0.026167 0.073405 0.084715 0.101145 ik = 2 0.032081 0.045117 0.051756 0.101480 0.102873 0.132532 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.04200 8 2 3 11 betar_dot_Psi 0.03200 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02600 36 4 5 26 m_Force_term_drv_of_flmt 0.01500 1 5 6 16 evolve_WFs_in_subspace 0.01200 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00500 2 8 9 10 modified_gram_schmidt 0.00200 2 9 10 23 m_CD_hardpart 0.00100 1 10 11 28 m_Force_term_Elocal_and_Epc 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303283 0.750000 0.265099 4.3104 5.3892 12.0432 1 1 1 !** 2 0.591761 0.750000 0.234139 8.4308 5.3892 10.6298 1 1 1 !** 3 0.268711 0.250000 0.204754 3.8212 1.7964 9.3011 1 1 1 !** 4 0.736536 0.250000 0.201192 10.4999 1.7964 9.1291 1 1 1 !** 5 0.005262 0.250000 0.150873 0.0642 1.7964 6.8576 1 1 1 !** 6 0.491555 0.250000 0.136261 7.0074 1.7964 6.1830 1 1 1 !** 7 0.000494 0.750000 0.092466 0.0004 5.3892 4.2029 1 1 1 !** 8 0.501380 0.750000 0.079480 7.1517 5.3892 3.6019 1 1 1 !** 9 0.236988 0.750000 0.028641 3.3811 5.3892 1.2968 1 1 1 !** 10 0.764134 0.750000 0.028593 10.9064 5.3892 1.2833 1 1 1 !** 11 0.696717 0.250000 0.734901 9.8929 1.7964 33.3890 1 1 1 !** 12 0.408239 0.250000 0.765861 5.7725 1.7964 34.8025 1 1 1 !** 13 0.731289 0.750000 0.795246 10.3821 5.3892 36.1312 1 1 1 !** 14 0.263464 0.750000 0.798808 3.7033 5.3892 36.3031 1 1 1 !** 15 -0.005262 0.750000 0.849127 -0.1365 5.3892 38.5961 1 1 1 !** 16 0.508445 0.750000 0.863739 7.1959 5.3892 39.2492 1 1 1 !** 17 -0.000494 0.250000 0.907534 -0.0727 1.7964 41.2508 1 1 1 !** 18 0.498620 0.250000 0.920520 7.0515 1.7964 41.8303 1 1 1 !** 19 0.763012 0.250000 0.971359 10.8222 1.7964 44.1355 1 1 1 !** 20 0.235866 0.250000 0.971407 3.2969 1.7964 44.1490 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2755670689 -0.0000000000 -0.0214577335 b_vector -0.0000000000 7.1856058029 -0.0000000000 c_vector -0.0722878525 0.0000000000 45.4537251001 -- stress tensor obtained from iteration_unit_cell 197 -- -0.0000055774 0.0000000000 -0.0000000654 0.0000000000 0.0000058399 0.0000000000 -0.0000000654 0.0000000000 -0.0000023910 -- current cps and pos -- 4.3103699710 5.3892043522 12.0432332399 0.3032827623 0.7500000000 0.2650990865 8.4307980902 5.3892043522 10.6297867897 0.5917609750 0.7500000000 0.2341388877 3.8211986256 1.7964014507 9.3010640295 0.2687108562 0.2500000000 0.2047539544 10.4999293478 1.7964014507 9.1291281850 0.7365362823 0.2500000000 0.2011921479 0.0642168632 1.7964014507 6.8576482300 0.0052623606 0.2500000000 0.1508734682 7.0073819290 1.7964014507 6.1830378285 0.4915553921 0.2500000000 0.1362613401 0.0003672518 5.3892043522 4.2029059529 0.0004939494 0.7500000000 0.0924658329 7.1517382454 5.3892043522 3.6019196005 0.5013799925 0.7500000000 0.0794803522 3.3810699858 5.3892043522 1.2967653006 0.2369881618 0.7500000000 0.0286412286 10.9063860382 5.3892043522 1.2832834679 0.7641344786 0.7500000000 0.0285934774 9.8929092454 1.7964014507 33.3890341267 0.6967172377 0.2500000000 0.7349009135 5.7724811262 1.7964014507 34.8024805769 0.4082390250 0.2500000000 0.7658611123 10.3820805908 5.3892043522 36.1312033371 0.7312891438 0.7500000000 0.7952460456 3.7033498686 5.3892043522 36.3031391816 0.2634637177 0.7500000000 0.7988078521 -0.1365047157 5.3892043522 38.5960768701 -0.0052623606 0.7500000000 0.8491265318 7.1958972873 5.3892043522 39.2492295381 0.5084446079 0.7500000000 0.8637386599 -0.0726551043 1.7964014507 41.2508191473 -0.0004939494 0.2500000000 0.9075341671 7.0515409710 1.7964014507 41.8303477661 0.4986200075 0.2500000000 0.9205196478 10.8222092305 1.7964014507 44.1355020660 0.7630118382 0.2500000000 0.9713587714 3.2968931782 1.7964014507 44.1489838987 0.2358655214 0.2500000000 0.9714065226 -- max. stress : 0.0000058399 -- -- force acting on the unit cell -- a_vector -0.0000796195 -0.0000000000 -0.0000008829 b_vector 0.0000000000 0.0000419634 0.0000000000 c_vector -0.0000025714 0.0000000000 -0.0001086743 !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0015096999 0.0000000000 0.0001079325 b_vector -0.0000000000 -0.0007759449 0.0000000000 c_vector 0.0003231155 -0.0000000000 -0.0085797664 max: 0.0085797664 -- new lattice -- a_vector 14.2770767688 -0.0000000000 -0.0213498011 b_vector -0.0000000000 7.1848298581 -0.0000000000 c_vector -0.0719647370 0.0000000000 45.4451453337 -- new cps and pos -- 4.3109134946 5.3886223936 12.0409914857 0.3032827623 0.7500000000 0.2650990865 8.4317671256 5.3886223936 10.6278418029 0.5917609750 0.7500000000 0.2341388877 3.8216704575 1.7962074645 9.2993362911 0.2687108562 0.2500000000 0.2047539544 10.5011063049 1.7962074645 9.1274814996 0.7365362823 0.2500000000 0.2011921479 0.0642735573 1.7962074645 6.8563543389 0.0052623606 0.2500000000 0.1508734682 7.0081680583 1.7962074645 6.1819217928 0.4915553921 0.2500000000 0.1362613401 0.0003978747 5.3886223936 4.2021126709 0.0004939494 0.7500000000 0.0924658329 7.1525208600 5.3886223936 3.6012917928 0.5013799925 0.7500000000 0.0794803522 3.3814370213 5.3886223936 1.2965451442 0.2369881618 0.7500000000 0.0286412286 10.9075488910 5.3886223936 1.2831206175 0.7641344786 0.7500000000 0.0285934774 9.8941985372 1.7962074645 33.3828040469 0.6967172377 0.2500000000 0.7349009135 5.7733449062 1.7962074645 34.7959537297 0.4082390250 0.2500000000 0.7658611123 10.3834415743 5.3886223936 36.1244592416 0.7312891438 0.7500000000 0.7952460456 3.7040057269 5.3886223936 36.2963140331 0.2634637177 0.7500000000 0.7988078521 -0.1362382943 5.3886223936 38.5887909948 -0.0052623606 0.7500000000 0.8491265318 7.1969439735 5.3886223936 39.2418737398 0.5084446079 0.7500000000 0.8637386599 -0.0723626117 1.7962074645 41.2430326628 -0.0004939494 0.2500000000 0.9075341671 7.0525911718 1.7962074645 41.8225037398 0.4986200075 0.2500000000 0.9205196478 10.8236750105 1.7962074645 44.1272503884 0.7630118382 0.2500000000 0.9713587714 3.2975631408 1.7962074645 44.1406749152 0.2358655214 0.2500000000 0.9714065226 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4401 0.0000 0.0002 14.2771 -0.0000 -0.0720 0.0000 0.8745 0.0000 -0.0000 7.1848 0.0000 0.0007 -0.0000 0.1383 -0.0213 -0.0000 45.4451 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.27709 a2= 7.18483 a3= 45.44520 a.u. a = 90.00000 b = 90.17641 g = 90.00000 deg. axis angle 19.31300 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4401 0.0000 0.0002 14.2771 -0.0000 -0.0720 0.0000 0.8745 0.0000 -0.0000 7.1848 0.0000 0.0007 -0.0000 0.1383 -0.0213 -0.0000 45.4451 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.310913495 5.388622394 12.040991486 0.000000000 2 8.431767126 5.388622394 10.627841803 0.000000000 3 3.821670458 1.796207465 9.299336291 0.000000000 4 10.501106305 1.796207465 9.127481500 0.000000000 5 0.064273557 1.796207465 6.856354339 0.000000000 6 7.008168058 1.796207465 6.181921793 0.000000000 7 0.000397875 5.388622394 4.202112671 0.000000000 8 7.152520860 5.388622394 3.601291793 0.000000000 9 3.381437021 5.388622394 1.296545144 0.000000000 10 10.907548891 5.388622394 1.283120617 0.000000000 11 9.894198537 1.796207465 33.382804047 0.000000000 12 5.773344906 1.796207465 34.795953730 0.000000000 13 10.383441574 5.388622394 36.124459242 0.000000000 14 3.704005727 5.388622394 36.296314033 0.000000000 15 -0.136238294 5.388622394 38.588790995 0.000000000 16 7.196943973 5.388622394 39.241873740 0.000000000 17 -0.072362612 1.796207465 41.243032663 0.000000000 18 7.052591172 1.796207465 41.822503740 0.000000000 19 10.823675010 1.796207465 44.127250388 0.000000000 20 3.297563141 1.796207465 44.140674915 0.000000000 === Symmetrized internal coordinates === 1 0.303282762 0.750000000 0.265099086 2 0.591760975 0.750000000 0.234138888 3 0.268710856 0.250000000 0.204753954 4 0.736536282 0.250000000 0.201192148 5 0.005262361 0.250000000 0.150873468 6 0.491555392 0.250000000 0.136261340 7 0.000493949 0.750000000 0.092465833 8 0.501379992 0.750000000 0.079480352 9 0.236988162 0.750000000 0.028641229 10 0.764134479 0.750000000 0.028593477 11 0.696717238 0.250000000 0.734900914 12 0.408239025 0.250000000 0.765861112 13 0.731289144 0.750000000 0.795246046 14 0.263463718 0.750000000 0.798807852 15 -0.005262361 0.750000000 0.849126532 16 0.508444608 0.750000000 0.863738660 17 -0.000493949 0.250000000 0.907534167 18 0.498620008 0.250000000 0.920519648 19 0.763011838 0.250000000 0.971358771 20 0.235865521 0.250000000 0.971406523 === Lattice parameters === a ,b ,c = 14.27709273 7.18482986 45.44520231 Bohr alpha,beta,gamma = 90.00000000 90.17641024 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 3.5924 0.0000 1.0000 0.0000 0.5000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 3.5924 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 58 KNXP,KNYP,KNZP = 19 10 58 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 58 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5059 40321 40321 !pwBS kgp_reduced = 40321 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40321 !kgp = 40321 !kgp_reduced = 40321 !|| ista_kngp, iend_kngp = 1, 2017, mp_kngp = 2017, kngp = 40321 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 784 n_rGpv = 19 10 58 mmdim = 38 20 116 !pwBS: g_list size = 38 20 116 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 181576640 174062528 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 191636864 191637056 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1099 -0.3279 0.0690 -0.2500 -0.3750 0.5000 0.5000 2 -0.1099 -0.1093 0.0690 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5061 5061 6219 !# JJT(=sum(iba)) = 10070 MEAN GRV = 3.99982791 !# pwbs kg_gamma = 0 ! iba( 1) = 5009, nbase( 5009, 1) = 6219 ! iba( 2) = 5061, nbase( 5061, 2) = 5713 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2017, mp_kgpm = 2017, kgpm = 40321 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5009 <> !|| ik = 2 iba( 2) = 5061 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002048177198 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2048177198D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40321 newldg = 13373 Ewald sum = 0.199860594496D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.85300 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 15 m_ES_Vnonlocal_W 0.04200 8 3 4 11 betar_dot_Psi 0.03800 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03000 42 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01500 1 7 8 4 m_PP_local_part 0.01300 1 8 9 16 evolve_WFs_in_subspace 0.01200 2 9 10 12 energy_eigen_values 0.01100 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00400 4 12 13 23 m_CD_hardpart 0.00100 1 13 14 28 m_Force_term_Elocal_and_Epc 0.00100 1 14 15 30 m_CD_wd_chgq 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 7553 198 1 1 ---- TOTAL ENERGY FOR 7553 -TH ITER= -48.466803139595 edel = 0.301383D+02 : SOLVER = SUBMAT + PKOSUGI KI= 52.041934456296 HA= 211.872724027436 XC= -21.975623698271 LO= -507.973255971077 NL= 17.706823550324 EW= 199.860594495697 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1131, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 7553) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.31 6 1 2 17 decide_correction_vector 0.05500 21.15 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 16.92 54 3 4 15 m_ES_Vnonlocal_W 0.04300 16.54 8 4 5 20 prepare_Hloc_phi 0.03800 14.62 6 5 6 11 betar_dot_Psi 0.03100 11.92 10 6 7 8 m_XC_cal_potential 0.02400 9.23 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.38 2 8 9 22 m_CD_softpart 0.00800 3.08 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.31 6 10 Total cputime of ( 7553 )-th iteration 0.26000 / 1640.237 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7554 198 1 2 ---- TOTAL ENERGY FOR 7554 -TH ITER= -76.164475556866 edel = -0.276977D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.698943575196 HA= 289.914902622585 XC= -24.221858926277 LO= -595.139186350377 NL= 20.722129026309 EW= 199.860594495697 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 157, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7555 198 1 3 ---- TOTAL ENERGY FOR 7555 -TH ITER= -77.756062578390 edel = -0.159159D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.627360286207 HA= 292.097835007142 XC= -24.352971125110 LO= -596.572103373689 NL= 19.583222131363 EW= 199.860594495697 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7556 198 1 4 ---- TOTAL ENERGY FOR 7556 -TH ITER= -78.176911051016 edel = -0.420848D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.196932097186 HA= 289.936417565062 XC= -24.264160770093 LO= -593.786052933751 NL= 18.879358494882 EW= 199.860594495697 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7557 198 1 5 ---- TOTAL ENERGY FOR 7557 -TH ITER= -78.430992738852 edel = -0.254082D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.309644038166 HA= 285.784246543193 XC= -23.952029634848 LO= -588.045212978598 NL= 17.611764797538 EW= 199.860594495697 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7558 198 1 6 ---- TOTAL ENERGY FOR 7558 -TH ITER= -78.463462540821 edel = -0.324698D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.340309105447 HA= 285.141198746981 XC= -23.961617829974 LO= -587.454710525311 NL= 17.610763466340 EW= 199.860594495697 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7559 198 1 7 ---- TOTAL ENERGY FOR 7559 -TH ITER= -78.524203160178 edel = -0.607406D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.304870812313 HA= 282.903780687467 XC= -23.950149755881 LO= -585.131019024954 NL= 17.487719625180 EW= 199.860594495697 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7560 198 1 8 ---- TOTAL ENERGY FOR 7560 -TH ITER= -78.537457200501 edel = -0.132540D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.274841036998 HA= 282.306429931780 XC= -23.938994232348 LO= -584.499069422772 NL= 17.458740990144 EW= 199.860594495697 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7561 198 1 9 ---- TOTAL ENERGY FOR 7561 -TH ITER= -78.568651159244 edel = -0.311940D-01 : SOLVER = SUBMAT + RMM3 KI= 30.189727055133 HA= 280.456514392881 XC= -23.905815417106 LO= -582.602250739473 NL= 17.432579053625 EW= 199.860594495697 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1042, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 7561) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.16 8 1 2 11 betar_dot_Psi 0.03000 18.87 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 18.24 36 3 4 8 m_XC_cal_potential 0.02300 14.47 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.18 2 5 6 22 m_CD_softpart 0.00700 4.40 1 6 7 12 energy_eigen_values 0.00600 3.77 2 7 8 10 modified_gram_schmidt 0.00200 1.26 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 10 25 m_CD_mix_pulay 0.00100 0.63 1 10 Total cputime of ( 7561 )-th iteration 0.15900 / 1642.221 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7562 198 1 10 ---- TOTAL ENERGY FOR 7562 -TH ITER= -78.584094087661 edel = -0.154429D-01 : SOLVER = SUBMAT + RMM3 KI= 30.146105988746 HA= 279.067679485398 XC= -23.889724387875 LO= -581.184770665255 NL= 17.416020995627 EW= 199.860594495697 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1139, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7563 198 1 11 ---- TOTAL ENERGY FOR 7563 -TH ITER= -78.595255857082 edel = -0.111618D-01 : SOLVER = SUBMAT + RMM3 KI= 30.134016436971 HA= 278.105995151090 XC= -23.885408869601 LO= -580.217446605523 NL= 17.406993534285 EW= 199.860594495697 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3847, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7564 198 1 12 ---- TOTAL ENERGY FOR 7564 -TH ITER= -78.600389498215 edel = -0.513364D-02 : SOLVER = SUBMAT + RMM3 KI= 30.101114024812 HA= 276.379795274101 XC= -23.872692379155 LO= -578.458324041751 NL= 17.389123128080 EW= 199.860594495697 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3866, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7565 198 1 13 ---- TOTAL ENERGY FOR 7565 -TH ITER= -78.603884492478 edel = -0.349499D-02 : SOLVER = SUBMAT + RMM3 KI= 30.075170638856 HA= 275.828653739991 XC= -23.861235963481 LO= -577.897055967140 NL= 17.389988563598 EW= 199.860594495697 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3737, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7566 198 1 14 ---- TOTAL ENERGY FOR 7566 -TH ITER= -78.603938105279 edel = -0.536128D-04 : SOLVER = SUBMAT + RMM3 KI= 30.069620749390 HA= 275.692816364397 XC= -23.857893097887 LO= -577.763114434930 NL= 17.394037818053 EW= 199.860594495697 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2053, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7567 198 1 15 ---- TOTAL ENERGY FOR 7567 -TH ITER= -78.604598005330 edel = -0.659900D-03 : SOLVER = SUBMAT + RMM3 KI= 30.066905321346 HA= 276.067421968248 XC= -23.858116652640 LO= -578.124644481550 NL= 17.383241343569 EW= 199.860594495697 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1831, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7568 198 1 16 ---- TOTAL ENERGY FOR 7568 -TH ITER= -78.604667422175 edel = -0.694168D-04 : SOLVER = SUBMAT + RMM3 KI= 30.054396497034 HA= 276.029017158589 XC= -23.853618487434 LO= -578.067659911942 NL= 17.372602825880 EW= 199.860594495697 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7569 198 1 17 ---- TOTAL ENERGY FOR 7569 -TH ITER= -78.604891832746 edel = -0.224411D-03 : SOLVER = SUBMAT + RMM3 KI= 30.051097526466 HA= 275.925085497201 XC= -23.852763411800 LO= -577.961870416326 NL= 17.372964476016 EW= 199.860594495697 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7570 198 1 18 ---- TOTAL ENERGY FOR 7570 -TH ITER= -78.605006699467 edel = -0.114867D-03 : SOLVER = SUBMAT + RMM3 KI= 30.044945434979 HA= 275.764164055957 XC= -23.850393373796 LO= -577.794650320642 NL= 17.370333008337 EW= 199.860594495697 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7571 198 1 19 ---- TOTAL ENERGY FOR 7571 -TH ITER= -78.605038568111 edel = -0.318686D-04 : SOLVER = SUBMAT + RMM3 KI= 30.043466744133 HA= 275.709579717613 XC= -23.849701071788 LO= -577.739805958732 NL= 17.370827504965 EW= 199.860594495697 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7572 198 1 20 ---- TOTAL ENERGY FOR 7572 -TH ITER= -78.605045974579 edel = -0.740647D-05 : SOLVER = SUBMAT + RMM3 KI= 30.041460115325 HA= 275.601419589946 XC= -23.848849456722 LO= -577.630173468505 NL= 17.370502749680 EW= 199.860594495697 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7573 198 1 21 ---- TOTAL ENERGY FOR 7573 -TH ITER= -78.605057113249 edel = -0.111387D-04 : SOLVER = SUBMAT + RMM3 KI= 30.043076180907 HA= 275.625092357498 XC= -23.849526110419 LO= -577.655784200568 NL= 17.371490163636 EW= 199.860594495697 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7574 198 1 22 ---- TOTAL ENERGY FOR 7574 -TH ITER= -78.605058982513 edel = -0.186926D-05 : SOLVER = SUBMAT + RMM3 KI= 30.043434710297 HA= 275.627034639352 XC= -23.849639481509 LO= -577.658057397766 NL= 17.371574051415 EW= 199.860594495697 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7575 198 1 23 ---- TOTAL ENERGY FOR 7575 -TH ITER= -78.605059801174 edel = -0.818661D-06 : SOLVER = SUBMAT + RMM3 KI= 30.043599224809 HA= 275.635116999323 XC= -23.849704339282 LO= -577.666292912094 NL= 17.371626730373 EW= 199.860594495697 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7576 198 1 24 ---- TOTAL ENERGY FOR 7576 -TH ITER= -78.605060263744 edel = -0.462571D-06 : SOLVER = SUBMAT + RMM3 KI= 30.043442735630 HA= 275.645900311750 XC= -23.849645008686 LO= -577.676808558606 NL= 17.371455760471 EW= 199.860594495697 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7577 198 1 25 ---- TOTAL ENERGY FOR 7577 -TH ITER= -78.605060428241 edel = -0.164497D-06 : SOLVER = SUBMAT + RMM3 KI= 30.043284168787 HA= 275.638693355164 XC= -23.849584296518 LO= -577.669408256001 NL= 17.371360104629 EW= 199.860594495697 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7578 198 1 26 ---- TOTAL ENERGY FOR 7578 -TH ITER= -78.605060503679 edel = -0.754373D-07 : SOLVER = SUBMAT + RMM3 KI= 30.043164063483 HA= 275.636077092010 XC= -23.849535455517 LO= -577.666663718020 NL= 17.371303018668 EW= 199.860594495697 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7579 198 1 27 ---- TOTAL ENERGY FOR 7579 -TH ITER= -78.605060597529 edel = -0.938500D-07 : SOLVER = SUBMAT + RMM3 KI= 30.043195103858 HA= 275.641048816772 XC= -23.849546497770 LO= -577.671691649811 NL= 17.371339133725 EW= 199.860594495697 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7580 198 1 28 ---- TOTAL ENERGY FOR 7580 -TH ITER= -78.605060621532 edel = -0.240036D-07 : SOLVER = SUBMAT + RMM3 KI= 30.043190764398 HA= 275.640276613219 XC= -23.849544665256 LO= -577.670926254441 NL= 17.371348424850 EW= 199.860594495697 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7581 198 1 29 ---- TOTAL ENERGY FOR 7581 -TH ITER= -78.605060647311 edel = -0.257789D-07 : SOLVER = SUBMAT + RMM3 KI= 30.043200661949 HA= 275.640301969231 XC= -23.849548014691 LO= -577.670961752334 NL= 17.371351992837 EW= 199.860594495697 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7582 198 1 30 ---- TOTAL ENERGY FOR 7582 -TH ITER= -78.605060660251 edel = -0.129401D-07 : SOLVER = SUBMAT + RMM3 KI= 30.043188537954 HA= 275.639414128233 XC= -23.849543793462 LO= -577.670063596294 NL= 17.371349567620 EW= 199.860594495697 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7583 198 1 31 ---- TOTAL ENERGY FOR 7583 -TH ITER= -78.605060665132 edel = -0.488090D-08 : SOLVER = SUBMAT + RMM3 KI= 30.043177543362 HA= 275.639352789022 XC= -23.849538938386 LO= -577.669993646230 NL= 17.371347091402 EW= 199.860594495697 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7584 198 1 32 ---- TOTAL ENERGY FOR 7584 -TH ITER= -78.605060668156 edel = -0.302396D-08 : SOLVER = SUBMAT + RMM3 KI= 30.043180130711 HA= 275.639409393705 XC= -23.849540191252 LO= -577.670053728526 NL= 17.371349231508 EW= 199.860594495697 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7585 198 1 33 ---- TOTAL ENERGY FOR 7585 -TH ITER= -78.605060669769 edel = -0.161249D-08 : SOLVER = SUBMAT + RMM3 KI= 30.043179289135 HA= 275.639102334502 XC= -23.849539894559 LO= -577.669745742358 NL= 17.371348847814 EW= 199.860594495697 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1612D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.102026626368D-02 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 7585 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.310913 5.388622 12.040991 0.000048 0.000000 0.001019 0.001020 !forc 2 11 9.894199 1.796207 33.382804 -0.000048 0.000000 -0.001019 0.001020 !forc 3 2 8.431767 5.388622 10.627842 -0.000097 0.000000 0.000800 0.000806 !forc 4 12 5.773345 1.796207 34.795954 0.000097 0.000000 -0.000800 0.000806 !forc 5 3 3.821670 1.796207 9.299336 0.000007 0.000000 0.000707 0.000707 !forc 6 13 10.383442 5.388622 36.124459 -0.000007 0.000000 -0.000707 0.000707 !forc 7 4 10.501106 1.796207 9.127481 -0.000033 0.000000 0.000701 0.000702 !forc 8 14 3.704006 5.388622 36.296314 0.000033 0.000000 -0.000701 0.000702 !forc 9 5 0.064274 1.796207 6.856354 -0.000010 0.000000 0.000619 0.000619 !forc 10 15 -0.136238 5.388622 38.588791 0.000010 0.000000 -0.000619 0.000619 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 40321 newldg = 13373 Ewald sum = 0.199664791865D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 7585) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 19.32 8 1 2 11 betar_dot_Psi 0.03700 17.87 12 2 3 8 m_XC_cal_potential 0.03500 16.91 3 3 4 13 m_ES_WF_in_Rspace(1) 0.03400 16.43 42 4 5 26 m_Force_term_drv_of_flmt 0.01500 7.25 1 5 6 16 evolve_WFs_in_subspace 0.01300 6.28 2 6 7 12 energy_eigen_values 0.01000 4.83 4 7 8 22 m_CD_softpart 0.00700 3.38 1 8 9 10 modified_gram_schmidt 0.00500 2.42 4 9 10 6 m_IS_structure_factor 0.00100 0.48 1 10 Total cputime of ( 7585 )-th iteration 0.20700 / 1646.108 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7586 198 2 1 ---- TOTAL ENERGY FOR 7586 -TH ITER= -78.605084569635 edel = -0.238999D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.039991229027 HA= 275.446043898357 XC= -23.848226010922 LO= -577.277970788912 NL= 17.370285237715 EW= 199.664791865099 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 7586) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.22 6 1 2 17 decide_correction_vector 0.05500 21.07 6 2 3 15 m_ES_Vnonlocal_W 0.04100 15.71 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04000 15.33 54 4 5 20 prepare_Hloc_phi 0.03900 14.94 6 5 6 11 betar_dot_Psi 0.03000 11.49 10 6 7 8 m_XC_cal_potential 0.02300 8.81 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.36 2 8 9 22 m_CD_softpart 0.00800 3.07 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.68 6 10 Total cputime of ( 7586 )-th iteration 0.26100 / 1646.369 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7587 198 2 2 ---- TOTAL ENERGY FOR 7587 -TH ITER= -78.605084636429 edel = -0.667944D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.039874201914 HA= 275.436715617587 XC= -23.848188247112 LO= -577.268679547662 NL= 17.370401473745 EW= 199.664791865099 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7588 198 2 3 ---- TOTAL ENERGY FOR 7588 -TH ITER= -78.605084730199 edel = -0.937701D-07 : SOLVER = SUBMAT + RMM3 KI= 30.039925376216 HA= 275.438743132919 XC= -23.848210657017 LO= -577.270776838801 NL= 17.370442391385 EW= 199.664791865099 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 7588) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.79 8 1 2 11 betar_dot_Psi 0.02900 18.24 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 17.61 36 3 4 8 m_XC_cal_potential 0.02400 15.09 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.18 2 5 6 22 m_CD_softpart 0.00700 4.40 1 6 7 12 energy_eigen_values 0.00500 3.14 2 7 8 10 modified_gram_schmidt 0.00200 1.26 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 7588 )-th iteration 0.15900 / 1646.789 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7589 198 2 4 ---- TOTAL ENERGY FOR 7589 -TH ITER= -78.605084796722 edel = -0.665224D-07 : SOLVER = SUBMAT + RMM3 KI= 30.039968292467 HA= 275.441217825551 XC= -23.848225652022 LO= -577.273301003953 NL= 17.370463876137 EW= 199.664791865099 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7590 198 2 5 ---- TOTAL ENERGY FOR 7590 -TH ITER= -78.605084844869 edel = -0.481475D-07 : SOLVER = SUBMAT + RMM3 KI= 30.040043663002 HA= 275.446117813624 XC= -23.848253771563 LO= -577.278302462149 NL= 17.370518047118 EW= 199.664791865099 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7591 198 2 6 ---- TOTAL ENERGY FOR 7591 -TH ITER= -78.605084846918 edel = -0.204915D-08 : SOLVER = SUBMAT + RMM3 KI= 30.040040873205 HA= 275.446070757539 XC= -23.848251631699 LO= -577.278254876817 NL= 17.370518165754 EW= 199.664791865099 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7592 198 2 7 ---- TOTAL ENERGY FOR 7592 -TH ITER= -78.605084847208 edel = -0.289134D-09 : SOLVER = SUBMAT + RMM3 KI= 30.040042757137 HA= 275.446131755292 XC= -23.848251888419 LO= -577.278322988299 NL= 17.370523651983 EW= 199.664791865099 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.2891D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.953601996175D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 7592 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.311082 5.388622 12.044558 0.000008 0.000000 0.000954 0.000954 !forc 2 11 9.894030 1.796207 33.379237 -0.000008 0.000000 -0.000954 0.000954 !forc 3 2 8.431429 5.388622 10.630643 -0.000053 0.000000 0.000756 0.000758 !forc 4 12 5.773683 1.796207 34.793153 0.000053 0.000000 -0.000756 0.000758 !forc 5 3 3.821694 1.796207 9.301809 0.000033 0.000000 0.000723 0.000724 !forc 6 13 10.383418 5.388622 36.121986 -0.000033 0.000000 -0.000723 0.000724 !forc 7 4 10.500991 1.796207 9.129936 -0.000057 0.000000 0.000674 0.000677 !forc 8 14 3.704121 5.388622 36.293860 0.000057 0.000000 -0.000674 0.000677 !forc 9 5 0.064239 1.796207 6.858522 -0.000017 0.000000 0.000557 0.000557 !forc 10 15 -0.136203 5.388622 38.586623 0.000017 0.000000 -0.000557 0.000557 STRESS TENSOR KI 0.0042619263 -0.0000000000 0.0000092450 -0.0000000000 0.0042886989 -0.0000000000 0.0000092450 -0.0000000000 0.0043374568 STRESS TENSOR G1 -0.0004235199 0.0000000000 -0.0000045389 0.0000000000 -0.0004218542 -0.0000000000 -0.0000045389 -0.0000000000 -0.0004335650 STRESS TENSOR G2 0.0003001403 -0.0000000000 0.0000030093 -0.0000000000 0.0003000604 0.0000000000 0.0000030093 0.0000000000 0.0003061849 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014439163 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014439163 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014439163 STRESS TENSOR XC -0.0015672959 0.0000000000 -0.0000015296 0.0000000000 -0.0015657101 -0.0000000000 -0.0000015296 -0.0000000000 -0.0015712964 STRESS TENSOR LO -0.1193440722 -0.0000000000 0.0010598852 -0.0000000000 -0.1213288516 -0.0000000000 0.0010598852 -0.0000000000 0.1149176950 STRESS TENSOR HA 0.0575525170 0.0000000000 -0.0003466005 0.0000000000 0.0583800152 0.0000000000 -0.0003466005 0.0000000000 -0.0568450738 STRESS TENSOR NL 0.0052250050 0.0000000000 -0.0000529898 0.0000000000 0.0052302232 -0.0000000000 -0.0000529898 -0.0000000000 0.0051951312 STRESS TENSOR EW 0.0538660328 0.0000000000 -0.0006680880 0.0000000000 0.0550016679 0.0000000000 -0.0006680880 0.0000000000 -0.0660365996 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000058870 0.0000000000 -0.0000000776 0.0000000000 0.0000060436 0.0000000000 -0.0000000776 0.0000000000 -0.0000026868 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000058870 0.0000000000 -0.0000000776 0.0000000000 0.0000060436 0.0000000000 -0.0000000776 0.0000000000 -0.0000026868 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.31108189 5.38862239 12.04455844 0.3032950 0.7500000 0.2651776 !ion 2 8.43142898 5.38862239 10.63064286 0.5917376 0.7500000 0.2342005 !ion 3 3.82169372 1.79620746 9.30180934 0.2687128 0.2500000 0.2048084 !ion 4 10.50099147 1.79620746 9.12993574 0.7365285 0.2500000 0.2012461 !ion 5 0.06423861 1.79620746 6.85852186 0.0052602 0.2500000 0.1509212 !ion 6 7.00815169 1.79620746 6.18373337 0.4915544 0.2500000 0.1363012 !ion 7 0.00030503 5.38862239 4.20318470 0.0004876 0.7500000 0.0924894 !ion 8 7.15256049 5.38862239 3.60212118 0.5013829 0.7500000 0.0794986 !ion 9 3.38151337 5.38862239 1.29715203 0.2369936 0.7500000 0.0286546 !ion 10 10.90751746 5.38862239 1.28357824 0.7641323 0.7500000 0.0286035 !ion 11 9.89403014 1.79620746 33.37923709 0.6967050 0.2500000 0.7348224 !ion 12 5.77368306 1.79620746 34.79315268 0.4082624 0.2500000 0.7657995 !ion 13 10.38341831 5.38862239 36.12198619 0.7312872 0.7500000 0.7951916 !ion 14 3.70412056 5.38862239 36.29385979 0.2634715 0.7500000 0.7987539 !ion 15 -0.13620335 5.38862239 38.58662348 -0.0052602 0.7500000 0.8490788 !ion 16 7.19696034 5.38862239 39.24006216 0.5084456 0.7500000 0.8636988 !ion 17 -0.07226977 1.79620746 41.24196063 -0.0004876 0.2500000 0.9075106 !ion 18 7.05255154 1.79620746 41.82167436 0.4986171 0.2500000 0.9205014 !ion 19 10.82359866 1.79620746 44.12664350 0.7630064 0.2500000 0.9713454 !ion 20 3.29759457 1.79620746 44.14021730 0.2358677 0.2500000 0.9713965 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05834868 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.008149 0.019233 0.026204 0.073456 0.084762 0.101189 ik = 2 0.032124 0.045156 0.051796 0.101546 0.102946 0.132601 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.04100 8 2 3 11 betar_dot_Psi 0.03100 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02600 36 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01300 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00400 2 8 9 10 modified_gram_schmidt 0.00200 2 9 10 23 m_CD_hardpart 0.00100 1 10 11 30 m_CD_wd_chgq 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303295 0.750000 0.265178 4.3111 5.3886 12.0446 1 1 1 !** 2 0.591738 0.750000 0.234201 8.4314 5.3886 10.6306 1 1 1 !** 3 0.268713 0.250000 0.204808 3.8217 1.7962 9.3018 1 1 1 !** 4 0.736529 0.250000 0.201246 10.5010 1.7962 9.1299 1 1 1 !** 5 0.005260 0.250000 0.150921 0.0642 1.7962 6.8585 1 1 1 !** 6 0.491554 0.250000 0.136301 7.0082 1.7962 6.1837 1 1 1 !** 7 0.000488 0.750000 0.092489 0.0003 5.3886 4.2032 1 1 1 !** 8 0.501383 0.750000 0.079499 7.1526 5.3886 3.6021 1 1 1 !** 9 0.236994 0.750000 0.028655 3.3815 5.3886 1.2972 1 1 1 !** 10 0.764132 0.750000 0.028604 10.9075 5.3886 1.2836 1 1 1 !** 11 0.696705 0.250000 0.734822 9.8940 1.7962 33.3792 1 1 1 !** 12 0.408262 0.250000 0.765799 5.7737 1.7962 34.7932 1 1 1 !** 13 0.731287 0.750000 0.795192 10.3834 5.3886 36.1220 1 1 1 !** 14 0.263471 0.750000 0.798754 3.7041 5.3886 36.2939 1 1 1 !** 15 -0.005260 0.750000 0.849079 -0.1362 5.3886 38.5866 1 1 1 !** 16 0.508446 0.750000 0.863699 7.1970 5.3886 39.2401 1 1 1 !** 17 -0.000488 0.250000 0.907511 -0.0723 1.7962 41.2420 1 1 1 !** 18 0.498617 0.250000 0.920501 7.0526 1.7962 41.8217 1 1 1 !** 19 0.763006 0.250000 0.971345 10.8236 1.7962 44.1266 1 1 1 !** 20 0.235868 0.250000 0.971396 3.2976 1.7962 44.1402 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2770767688 -0.0000000000 -0.0213498011 b_vector -0.0000000000 7.1848298581 -0.0000000000 c_vector -0.0719647370 0.0000000000 45.4451453337 -- stress tensor obtained from iteration_unit_cell 198 -- -0.0000058870 0.0000000000 -0.0000000776 0.0000000000 0.0000060436 0.0000000000 -0.0000000776 0.0000000000 -0.0000026868 -- current cps and pos -- 4.3110818901 5.3886223936 12.0445584449 0.3032949528 0.7500000000 0.2651775815 8.4314289767 5.3886223936 10.6306428568 0.5917376009 0.7500000000 0.2342005127 3.8216937215 1.7962074645 9.3018093435 0.2687127599 0.2500000000 0.2048083737 10.5009914697 1.7962074645 9.1299357389 0.7365285111 0.2500000000 0.2012461487 0.0642386127 1.7962074645 6.8585218587 0.0052601534 0.2500000000 0.1509211625 7.0081516880 1.7962074645 6.1837333694 0.4915544465 0.2500000000 0.1363012026 0.0003050348 5.3886223936 4.2031847020 0.0004875656 0.7500000000 0.0924894195 7.1525604911 5.3886223936 3.6021211769 0.5013828603 0.7500000000 0.0794986037 3.3815133684 5.3886223936 1.2971520285 0.2369935767 0.7500000000 0.0286545853 10.9075174581 5.3886223936 1.2835782356 0.7641323277 0.7500000000 0.0286035461 9.8940301417 1.7962074645 33.3792370877 0.6967050472 0.2500000000 0.7348224185 5.7736830550 1.7962074645 34.7931526758 0.4082623991 0.2500000000 0.7657994873 10.3834183103 5.3886223936 36.1219861891 0.7312872401 0.7500000000 0.7951916263 3.7041205621 5.3886223936 36.2938597937 0.2634714889 0.7500000000 0.7987538513 -0.1362033497 5.3886223936 38.5866234750 -0.0052601534 0.7500000000 0.8490788375 7.1969603438 5.3886223936 39.2400621632 0.5084455535 0.7500000000 0.8636987974 -0.0722697718 1.7962074645 41.2419606317 -0.0004875656 0.2500000000 0.9075105805 7.0525515407 1.7962074645 41.8216743557 0.4986171397 0.2500000000 0.9205013963 10.8235986633 1.7962074645 44.1266435041 0.7630064233 0.2500000000 0.9713454147 3.2975945737 1.7962074645 44.1402172970 0.2358676723 0.2500000000 0.9713964539 -- max. stress : 0.0000060436 -- -- force acting on the unit cell -- a_vector -0.0000840476 -0.0000000000 -0.0000010511 b_vector 0.0000000000 0.0000434222 0.0000000000 c_vector -0.0000031047 0.0000000000 -0.0001220985 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0017302546 -0.0000000000 0.0001229645 b_vector -0.0000000000 -0.0008902615 0.0000000000 c_vector 0.0003680745 -0.0000000000 -0.0097680386 max: 0.0097680386 -- new lattice -- a_vector 14.2788070234 -0.0000000000 -0.0212268366 b_vector -0.0000000000 7.1839395965 -0.0000000000 c_vector -0.0715966625 0.0000000000 45.4353772951 -- new cps and pos -- 4.3117042727 5.3879546974 12.0420054745 0.3032949528 0.7500000000 0.2651775815 8.4325390367 5.3879546974 10.6284279399 0.5917376009 0.7500000000 0.2342005127 3.8222340477 1.7959848991 9.2998418095 0.2687127599 0.2500000000 0.2048083737 10.5023399251 1.7959848991 9.1280605256 0.7365285111 0.2500000000 0.2012461487 0.0643032643 1.7959848991 6.8570483018 0.0052601534 0.2500000000 0.1509211625 7.0090523713 1.7959848991 6.1824624178 0.4915544465 0.2500000000 0.1363012026 0.0003399214 5.3879546974 4.2022813217 0.0004875656 0.7500000000 0.0924894195 7.1534572725 5.3879546974 3.6014062838 0.5013828603 0.7500000000 0.0794986037 3.3819339747 5.3879546974 1.2969012712 0.2369935767 0.7500000000 0.0286545853 10.9088501298 5.3879546974 1.2833927963 0.7641323277 0.7500000000 0.0286035461 9.8955060882 1.7959848991 33.3721449840 0.6967050472 0.2500000000 0.7348224185 5.7746713242 1.7959848991 34.7857225186 0.4082623991 0.2500000000 0.7657994873 10.3849763132 5.3879546974 36.1143086490 0.7312872401 0.7500000000 0.7951916263 3.7048704358 5.3879546974 36.2860899329 0.2634714889 0.7500000000 0.7987538513 -0.1358999268 5.3879546974 38.5783289933 -0.0052601534 0.7500000000 0.8490788375 7.1981579896 5.3879546974 39.2316880407 0.5084455535 0.7500000000 0.8636987974 -0.0719365839 1.7959848991 41.2330959734 -0.0004875656 0.2500000000 0.9075105805 7.0537530884 1.7959848991 41.8127441747 0.4986171397 0.2500000000 0.9205013963 10.8252763862 1.7959848991 44.1172491873 0.7630064233 0.2500000000 0.9713454147 3.2983602311 1.7959848991 44.1307576623 0.2358676723 0.2500000000 0.9713964539 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4400 0.0000 0.0002 14.2788 -0.0000 -0.0716 0.0000 0.8746 0.0000 -0.0000 7.1839 0.0000 0.0007 -0.0000 0.1383 -0.0212 -0.0000 45.4354 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.27882 a2= 7.18394 a3= 45.43543 a.u. a = 90.00000 b = 90.17546 g = 90.00000 deg. axis angle 19.31845 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4400 0.0000 0.0002 14.2788 -0.0000 -0.0716 0.0000 0.8746 0.0000 -0.0000 7.1839 0.0000 0.0007 -0.0000 0.1383 -0.0212 -0.0000 45.4354 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.311704273 5.387954697 12.042005475 0.000000000 2 8.432539037 5.387954697 10.628427940 0.000000000 3 3.822234048 1.795984899 9.299841810 0.000000000 4 10.502339925 1.795984899 9.128060526 0.000000000 5 0.064303264 1.795984899 6.857048302 0.000000000 6 7.009052371 1.795984899 6.182462418 0.000000000 7 0.000339921 5.387954697 4.202281322 0.000000000 8 7.153457273 5.387954697 3.601406284 0.000000000 9 3.381933975 5.387954697 1.296901271 0.000000000 10 10.908850130 5.387954697 1.283392796 0.000000000 11 9.895506088 1.795984899 33.372144984 0.000000000 12 5.774671324 1.795984899 34.785722519 0.000000000 13 10.384976313 5.387954697 36.114308649 0.000000000 14 3.704870436 5.387954697 36.286089933 0.000000000 15 -0.135899927 5.387954697 38.578328993 0.000000000 16 7.198157990 5.387954697 39.231688041 0.000000000 17 -0.071936584 1.795984899 41.233095973 0.000000000 18 7.053753088 1.795984899 41.812744175 0.000000000 19 10.825276386 1.795984899 44.117249187 0.000000000 20 3.298360231 1.795984899 44.130757662 0.000000000 === Symmetrized internal coordinates === 1 0.303294953 0.750000000 0.265177582 2 0.591737601 0.750000000 0.234200513 3 0.268712760 0.250000000 0.204808374 4 0.736528511 0.250000000 0.201246149 5 0.005260153 0.250000000 0.150921162 6 0.491554446 0.250000000 0.136301203 7 0.000487566 0.750000000 0.092489420 8 0.501382860 0.750000000 0.079498604 9 0.236993577 0.750000000 0.028654585 10 0.764132328 0.750000000 0.028603546 11 0.696705047 0.250000000 0.734822418 12 0.408262399 0.250000000 0.765799487 13 0.731287240 0.750000000 0.795191626 14 0.263471489 0.750000000 0.798753851 15 -0.005260153 0.750000000 0.849078838 16 0.508445554 0.750000000 0.863698797 17 -0.000487566 0.250000000 0.907510580 18 0.498617140 0.250000000 0.920501396 19 0.763006423 0.250000000 0.971345415 20 0.235867672 0.250000000 0.971396454 === Lattice parameters === a ,b ,c = 14.27882280 7.18393960 45.43543371 Bohr alpha,beta,gamma = 90.00000000 90.17546179 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 -0.0000 3.5920 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 3.5920 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 -0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 58 KNXP,KNYP,KNZP = 19 10 58 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 58 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5055 40301 40301 !pwBS kgp_reduced = 40301 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40301 !kgp = 40301 !kgp_reduced = 40301 !|| ista_kngp, iend_kngp = 1, 2016, mp_kngp = 2016, kngp = 40301 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 784 n_rGpv = 19 10 58 mmdim = 38 20 116 !pwBS: g_list size = 38 20 116 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 174058432 174061952 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 174062144 187488960 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1099 -0.3280 0.0690 -0.2500 -0.3750 0.5000 0.5000 2 -0.1099 -0.1093 0.0690 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5058 5058 6219 !# JJT(=sum(iba)) = 10066 MEAN GRV = 3.99997873 !# pwbs kg_gamma = 0 ! iba( 1) = 5008, nbase( 5008, 1) = 6219 ! iba( 2) = 5058, nbase( 5058, 2) = 5713 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2016, mp_kgpm = 2016, kgpm = 40301 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5008 <> !|| ik = 2 iba( 2) = 5058 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002048623076 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2048623076D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40301 newldg = 13367 Ewald sum = 0.199600018351D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 14 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.85500 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 15 m_ES_Vnonlocal_W 0.04100 8 3 4 11 betar_dot_Psi 0.03500 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03000 42 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 4 m_PP_local_part 0.01400 1 8 9 16 evolve_WFs_in_subspace 0.01300 2 9 10 12 energy_eigen_values 0.00900 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00400 4 12 13 23 m_CD_hardpart 0.00100 1 13 14 30 m_CD_wd_chgq 0.00100 1 14 <> ---- iteration(total, unitcell, ionic, elelctronic) = 7593 199 1 1 ---- TOTAL ENERGY FOR 7593 -TH ITER= -48.698317919184 edel = 0.299068D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.417371564771 HA= 212.370112383925 XC= -21.899061788296 LO= -507.440568813002 NL= 17.253810382473 EW= 199.600018350946 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 746, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 7593) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06200 24.12 6 1 2 17 decide_correction_vector 0.05500 21.40 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 17.12 54 3 4 20 prepare_Hloc_phi 0.04000 15.56 6 4 5 15 m_ES_Vnonlocal_W 0.03300 12.84 8 5 6 8 m_XC_cal_potential 0.02400 9.34 2 6 7 11 betar_dot_Psi 0.02300 8.95 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.84 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.28 6 9 10 22 m_CD_softpart 0.00700 2.72 1 10 Total cputime of ( 7593 )-th iteration 0.25700 / 1648.746 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7594 199 1 2 ---- TOTAL ENERGY FOR 7594 -TH ITER= -75.974531904690 edel = -0.272762D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.804815389846 HA= 294.692679911778 XC= -24.293883703472 LO= -599.657217216916 NL= 20.879055363128 EW= 199.600018350946 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 9, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7595 199 1 3 ---- TOTAL ENERGY FOR 7595 -TH ITER= -77.661348497321 edel = -0.168682D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.699320478316 HA= 293.694286060440 XC= -24.375855037466 LO= -597.974085378354 NL= 19.694967028796 EW= 199.600018350946 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7596 199 1 4 ---- TOTAL ENERGY FOR 7596 -TH ITER= -78.178704817932 edel = -0.517356D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.219394423183 HA= 289.555541198351 XC= -24.271605551175 LO= -593.207935266159 NL= 18.925882026921 EW= 199.600018350946 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7597 199 1 5 ---- TOTAL ENERGY FOR 7597 -TH ITER= -78.456172248354 edel = -0.277467D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.335202597440 HA= 284.799384432063 XC= -23.961967119437 LO= -586.883321431235 NL= 17.654510921870 EW= 199.600018350946 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7598 199 1 6 ---- TOTAL ENERGY FOR 7598 -TH ITER= -78.484835521035 edel = -0.286633D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.320058507361 HA= 284.134503242126 XC= -23.955227571113 LO= -586.180132321122 NL= 17.595944270767 EW= 199.600018350946 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7599 199 1 7 ---- TOTAL ENERGY FOR 7599 -TH ITER= -78.510777173831 edel = -0.259417D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.299461943909 HA= 283.199632512706 XC= -23.947354712408 LO= -585.139406754354 NL= 17.476871485370 EW= 199.600018350946 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7600 199 1 8 ---- TOTAL ENERGY FOR 7600 -TH ITER= -78.521225498325 edel = -0.104483D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.277935024934 HA= 282.773834854790 XC= -23.939194872154 LO= -584.687703812110 NL= 17.453884955269 EW= 199.600018350946 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 17, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7601 199 1 9 ---- TOTAL ENERGY FOR 7601 -TH ITER= -78.573327602891 edel = -0.521021D-01 : SOLVER = SUBMAT + RMM3 KI= 30.180508067920 HA= 279.721344251063 XC= -23.903183928326 LO= -581.597895711823 NL= 17.425881367329 EW= 199.600018350946 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1170, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 7601) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 21.02 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03000 19.11 36 2 3 11 betar_dot_Psi 0.02400 15.29 10 3 4 8 m_XC_cal_potential 0.02300 14.65 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.92 2 5 6 10 modified_gram_schmidt 0.01100 7.01 2 6 7 22 m_CD_softpart 0.00700 4.46 1 7 8 12 energy_eigen_values 0.00600 3.82 2 8 9 23 m_CD_hardpart 0.00100 0.64 1 9 10 25 m_CD_mix_pulay 0.00100 0.64 1 10 Total cputime of ( 7601 )-th iteration 0.15700 / 1650.716 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7602 199 1 10 ---- TOTAL ENERGY FOR 7602 -TH ITER= -78.588061667841 edel = -0.147341D-01 : SOLVER = SUBMAT + RMM3 KI= 30.127736373915 HA= 278.046726123859 XC= -23.884213047691 LO= -579.883358637746 NL= 17.405029168875 EW= 199.600018350946 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 236, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7603 199 1 11 ---- TOTAL ENERGY FOR 7603 -TH ITER= -78.590640422191 edel = -0.257875D-02 : SOLVER = SUBMAT + RMM3 KI= 30.138600038226 HA= 278.388710658773 XC= -23.887356604150 LO= -580.245161626980 NL= 17.414548760993 EW= 199.600018350946 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2430, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7604 199 1 12 ---- TOTAL ENERGY FOR 7604 -TH ITER= -78.595351472169 edel = -0.471105D-02 : SOLVER = SUBMAT + RMM3 KI= 30.129483553464 HA= 277.604570069060 XC= -23.883044137732 LO= -579.455335593128 NL= 17.408956285222 EW= 199.600018350946 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3413, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7605 199 1 13 ---- TOTAL ENERGY FOR 7605 -TH ITER= -78.602724588747 edel = -0.737312D-02 : SOLVER = SUBMAT + RMM3 KI= 30.094404352519 HA= 276.332253315449 XC= -23.869521863375 LO= -578.157608070405 NL= 17.397729326119 EW= 199.600018350946 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4091, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7606 199 1 14 ---- TOTAL ENERGY FOR 7606 -TH ITER= -78.604158012662 edel = -0.143342D-02 : SOLVER = SUBMAT + RMM3 KI= 30.065190854297 HA= 275.304367894025 XC= -23.856913053614 LO= -577.100851953248 NL= 17.384029894931 EW= 199.600018350946 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3352, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7607 199 1 15 ---- TOTAL ENERGY FOR 7607 -TH ITER= -78.604453107545 edel = -0.295095D-03 : SOLVER = SUBMAT + RMM3 KI= 30.045694118173 HA= 275.014441331001 XC= -23.850296727197 LO= -576.785773855970 NL= 17.371463675501 EW= 199.600018350946 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2182, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7608 199 1 16 ---- TOTAL ENERGY FOR 7608 -TH ITER= -78.604949275447 edel = -0.496168D-03 : SOLVER = SUBMAT + RMM3 KI= 30.047557981036 HA= 275.353662811173 XC= -23.850921014406 LO= -577.128112629694 NL= 17.372845225498 EW= 199.600018350946 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7609 199 1 17 ---- TOTAL ENERGY FOR 7609 -TH ITER= -78.604983905474 edel = -0.346300D-04 : SOLVER = SUBMAT + RMM3 KI= 30.047935785234 HA= 275.530360796156 XC= -23.851502460646 LO= -577.304908402963 NL= 17.373112025799 EW= 199.600018350946 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7610 199 1 18 ---- TOTAL ENERGY FOR 7610 -TH ITER= -78.604959683377 edel = 0.242221D-04 : SOLVER = SUBMAT + RMM3 KI= 30.046730891272 HA= 275.569657514154 XC= -23.851037808993 LO= -577.342734802407 NL= 17.372406171651 EW= 199.600018350946 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7611 199 1 19 ---- TOTAL ENERGY FOR 7611 -TH ITER= -78.605006884242 edel = -0.472009D-04 : SOLVER = SUBMAT + RMM3 KI= 30.045066892018 HA= 275.503787297689 XC= -23.850347828782 LO= -577.275646125946 NL= 17.372114529832 EW= 199.600018350946 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7612 199 1 20 ---- TOTAL ENERGY FOR 7612 -TH ITER= -78.605033339252 edel = -0.264550D-04 : SOLVER = SUBMAT + RMM3 KI= 30.041894903896 HA= 275.379218351814 XC= -23.849062282437 LO= -577.147981707830 NL= 17.370879044358 EW= 199.600018350946 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7613 199 1 21 ---- TOTAL ENERGY FOR 7613 -TH ITER= -78.605035078624 edel = -0.173937D-05 : SOLVER = SUBMAT + RMM3 KI= 30.041887260033 HA= 275.362933682516 XC= -23.849078384704 LO= -577.131838335813 NL= 17.371042348398 EW= 199.600018350946 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7614 199 1 22 ---- TOTAL ENERGY FOR 7614 -TH ITER= -78.605037384492 edel = -0.230587D-05 : SOLVER = SUBMAT + RMM3 KI= 30.042159449509 HA= 275.363748536460 XC= -23.849158705294 LO= -577.132977148207 NL= 17.371172132094 EW= 199.600018350946 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7615 199 1 23 ---- TOTAL ENERGY FOR 7615 -TH ITER= -78.605038321033 edel = -0.936541D-06 : SOLVER = SUBMAT + RMM3 KI= 30.042382063829 HA= 275.370737013483 XC= -23.849247265250 LO= -577.140243482370 NL= 17.371314998329 EW= 199.600018350946 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7616 199 1 24 ---- TOTAL ENERGY FOR 7616 -TH ITER= -78.605038737614 edel = -0.416581D-06 : SOLVER = SUBMAT + RMM3 KI= 30.042515904849 HA= 275.377908549995 XC= -23.849296724319 LO= -577.147565557740 NL= 17.371380738656 EW= 199.600018350946 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7617 199 1 25 ---- TOTAL ENERGY FOR 7617 -TH ITER= -78.605038913571 edel = -0.175957D-06 : SOLVER = SUBMAT + RMM3 KI= 30.042477508363 HA= 275.379944689998 XC= -23.849282560957 LO= -577.149536963537 NL= 17.371340061616 EW= 199.600018350946 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7618 199 1 26 ---- TOTAL ENERGY FOR 7618 -TH ITER= -78.605039006535 edel = -0.929639D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042518044073 HA= 275.384651947804 XC= -23.849296686743 LO= -577.154281274303 NL= 17.371350611687 EW= 199.600018350946 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7619 199 1 27 ---- TOTAL ENERGY FOR 7619 -TH ITER= -78.605039035513 edel = -0.289777D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042536304489 HA= 275.384785994265 XC= -23.849302537334 LO= -577.154439956770 NL= 17.371362808890 EW= 199.600018350946 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7620 199 1 28 ---- TOTAL ENERGY FOR 7620 -TH ITER= -78.605039069802 edel = -0.342893D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042509201553 HA= 275.384135723354 XC= -23.849291731616 LO= -577.153753590470 NL= 17.371342976430 EW= 199.600018350946 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7621 199 1 29 ---- TOTAL ENERGY FOR 7621 -TH ITER= -78.605039080399 edel = -0.105964D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042503689113 HA= 275.384118783650 XC= -23.849289806525 LO= -577.153730252953 NL= 17.371340155370 EW= 199.600018350946 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7622 199 1 30 ---- TOTAL ENERGY FOR 7622 -TH ITER= -78.605039090398 edel = -0.999960D-08 : SOLVER = SUBMAT + RMM3 KI= 30.042486211594 HA= 275.383458149249 XC= -23.849283534987 LO= -577.153054263190 NL= 17.371335995989 EW= 199.600018350946 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7623 199 1 31 ---- TOTAL ENERGY FOR 7623 -TH ITER= -78.605039090218 edel = 0.180449D-09 : SOLVER = SUBMAT + RMM3 KI= 30.042480160920 HA= 275.383137906258 XC= -23.849281115275 LO= -577.152729801238 NL= 17.371335408170 EW= 199.600018350946 PC= 0.000000000000 EN= 0.000000000000 edeltb = 0.1804D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.100767554296D-02 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 7623 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.311704 5.387955 12.042005 0.000048 0.000000 0.001007 0.001008 !forc 2 11 9.895506 1.795985 33.372145 -0.000048 0.000000 -0.001007 0.001008 !forc 3 2 8.432539 5.387955 10.628428 -0.000103 0.000000 0.000797 0.000804 !forc 4 12 5.774671 1.795985 34.785723 0.000103 0.000000 -0.000797 0.000804 !forc 5 3 3.822234 1.795985 9.299842 0.000009 0.000000 0.000703 0.000703 !forc 6 13 10.384976 5.387955 36.114309 -0.000009 0.000000 -0.000703 0.000703 !forc 7 4 10.502340 1.795985 9.128061 -0.000027 0.000000 0.000685 0.000685 !forc 8 14 3.704870 5.387955 36.286090 0.000027 0.000000 -0.000685 0.000685 !forc 9 5 0.064303 1.795985 6.857048 -0.000012 0.000000 0.000619 0.000619 !forc 10 15 -0.135900 5.387955 38.578329 0.000012 0.000000 -0.000619 0.000619 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 40301 newldg = 13367 Ewald sum = 0.199405963428D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 7623) >> no id subroutine name time(sec) r(%) count no(2) 1 8 m_XC_cal_potential 0.03600 17.82 3 1 2 15 m_ES_Vnonlocal_W 0.03400 16.83 8 2 3 13 m_ES_WF_in_Rspace(1) 0.03200 15.84 42 3 4 11 betar_dot_Psi 0.02600 12.87 12 4 5 26 m_Force_term_drv_of_flmt 0.01600 7.92 1 5 6 16 evolve_WFs_in_subspace 0.01500 7.43 2 6 7 10 modified_gram_schmidt 0.01300 6.44 4 7 8 12 energy_eigen_values 0.01000 4.95 4 8 9 22 m_CD_softpart 0.00700 3.47 1 9 10 23 m_CD_hardpart 0.00100 0.50 1 10 Total cputime of ( 7623 )-th iteration 0.20200 / 1654.217 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7624 199 2 1 ---- TOTAL ENERGY FOR 7624 -TH ITER= -78.605062639198 edel = -0.235490D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.039332374037 HA= 275.192172803193 XC= -23.847983867224 LO= -576.764824598292 NL= 17.370277221512 EW= 199.405963427576 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 7624) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06200 23.85 6 1 2 17 decide_correction_vector 0.05700 21.92 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 16.54 54 3 4 20 prepare_Hloc_phi 0.03900 15.00 6 4 5 15 m_ES_Vnonlocal_W 0.03500 13.46 8 5 6 8 m_XC_cal_potential 0.02400 9.23 2 6 7 11 betar_dot_Psi 0.02300 8.85 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.77 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.62 6 9 10 22 m_CD_softpart 0.00800 3.08 1 10 Total cputime of ( 7624 )-th iteration 0.26000 / 1654.477 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7625 199 2 2 ---- TOTAL ENERGY FOR 7625 -TH ITER= -78.605062703066 edel = -0.638680D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.039211823087 HA= 275.182518676965 XC= -23.847944548810 LO= -576.755206546748 NL= 17.370394464865 EW= 199.405963427576 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7626 199 2 3 ---- TOTAL ENERGY FOR 7626 -TH ITER= -78.605062795582 edel = -0.925168D-07 : SOLVER = SUBMAT + RMM3 KI= 30.039259139081 HA= 275.184374932526 XC= -23.847965581461 LO= -576.757128362849 NL= 17.370433649544 EW= 199.405963427576 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 8 Subroutines ( 7626) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 21.15 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02800 17.95 36 2 3 8 m_XC_cal_potential 0.02300 14.74 2 3 4 11 betar_dot_Psi 0.02100 13.46 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.62 2 5 6 10 modified_gram_schmidt 0.01100 7.05 2 6 7 22 m_CD_softpart 0.00700 4.49 1 7 8 12 energy_eigen_values 0.00600 3.85 2 8 Total cputime of ( 7626 )-th iteration 0.15600 / 1654.892 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7627 199 2 4 ---- TOTAL ENERGY FOR 7627 -TH ITER= -78.605062862931 edel = -0.673489D-07 : SOLVER = SUBMAT + RMM3 KI= 30.039304774601 HA= 275.186889947312 XC= -23.847981659789 LO= -576.759696050490 NL= 17.370456697859 EW= 199.405963427576 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7628 199 2 5 ---- TOTAL ENERGY FOR 7628 -TH ITER= -78.605062911826 edel = -0.488952D-07 : SOLVER = SUBMAT + RMM3 KI= 30.039379426401 HA= 275.191742096159 XC= -23.848009398801 LO= -576.764648352928 NL= 17.370509889767 EW= 199.405963427576 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7629 199 2 6 ---- TOTAL ENERGY FOR 7629 -TH ITER= -78.605062913934 edel = -0.210760D-08 : SOLVER = SUBMAT + RMM3 KI= 30.039377963640 HA= 275.191756496046 XC= -23.848007823228 LO= -576.764663861221 NL= 17.370510883253 EW= 199.405963427576 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7630 199 2 7 ---- TOTAL ENERGY FOR 7630 -TH ITER= -78.605062914199 edel = -0.265146D-09 : SOLVER = SUBMAT + RMM3 KI= 30.039380836122 HA= 275.191852134948 XC= -23.848008471817 LO= -576.764767373518 NL= 17.370516532490 EW= 199.405963427576 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.2651D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.946150233897D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 7630 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.311873 5.387955 12.045528 0.000004 0.000000 0.000946 0.000946 !forc 2 11 9.895337 1.795985 33.368622 -0.000004 0.000000 -0.000946 0.000946 !forc 3 2 8.432178 5.387955 10.631219 -0.000050 0.000000 0.000751 0.000753 !forc 4 12 5.775033 1.795985 34.782932 0.000050 0.000000 -0.000751 0.000753 !forc 5 3 3.822264 1.795985 9.302302 0.000030 0.000000 0.000721 0.000721 !forc 6 13 10.384946 5.387955 36.111848 -0.000030 0.000000 -0.000721 0.000721 !forc 7 4 10.502244 1.795985 9.130457 -0.000058 0.000000 0.000665 0.000668 !forc 8 14 3.704966 5.387955 36.283693 0.000058 0.000000 -0.000665 0.000668 !forc 9 5 0.064261 1.795985 6.859213 -0.000015 0.000000 0.000555 0.000555 !forc 10 15 -0.135857 5.387955 38.576164 0.000015 0.000000 -0.000555 0.000555 STRESS TENSOR KI 0.0042624709 -0.0000000000 0.0000092552 -0.0000000000 0.0042899387 0.0000000000 0.0000092552 0.0000000000 0.0043381941 STRESS TENSOR G1 -0.0004236089 0.0000000000 -0.0000045416 0.0000000000 -0.0004219454 -0.0000000000 -0.0000045416 -0.0000000000 -0.0004336461 STRESS TENSOR G2 0.0003002040 -0.0000000000 0.0000030110 -0.0000000000 0.0003001254 0.0000000000 0.0000030110 0.0000000000 0.0003062427 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014442160 0.0000000000 0.0000000000 0.0000000000 -0.0014442160 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014442160 STRESS TENSOR XC -0.0015676209 0.0000000000 -0.0000015306 0.0000000000 -0.0015660360 -0.0000000000 -0.0000015306 -0.0000000000 -0.0015716194 STRESS TENSOR LO -0.1192578278 0.0000000000 0.0010580099 0.0000000000 -0.1212455534 -0.0000000000 0.0010580099 -0.0000000000 0.1148310794 STRESS TENSOR HA 0.0575097331 -0.0000000000 -0.0003456143 -0.0000000000 0.0583383821 0.0000000000 -0.0003456143 0.0000000000 -0.0568023763 STRESS TENSOR NL 0.0052260332 -0.0000000000 -0.0000529654 -0.0000000000 0.0052313799 0.0000000000 -0.0000529654 0.0000000000 0.0051961228 STRESS TENSOR EW 0.0538209752 -0.0000000000 -0.0006672230 -0.0000000000 0.0549582179 0.0000000000 -0.0006672230 0.0000000000 -0.0659943027 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000062363 -0.0000000000 -0.0000000683 -0.0000000000 0.0000063293 0.0000000000 -0.0000000683 0.0000000000 -0.0000029020 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000062363 -0.0000000000 -0.0000000683 -0.0000000000 0.0000063293 0.0000000000 -0.0000000683 0.0000000000 -0.0000029020 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.31187296 5.38795470 12.04552830 0.3033072 0.7500000 0.2652551 !ion 2 8.43217776 5.38795470 10.63121858 0.5917126 0.7500000 0.2342619 !ion 3 3.82226426 1.79598490 9.30230248 0.2687151 0.2500000 0.2048625 !ion 4 10.50224395 1.79598490 9.13045722 0.7365221 0.2500000 0.2012989 !ion 5 0.06426081 1.79598490 6.85921305 0.0052574 0.2500000 0.1509688 !ion 6 7.00902188 1.79598490 6.18429521 0.4915525 0.2500000 0.1363415 !ion 7 0.00024802 5.38795470 4.20334437 0.0004812 0.7500000 0.0925128 !ion 8 7.15349482 5.38795470 3.60219850 0.5013856 0.7500000 0.0795160 !ion 9 3.38201275 5.38795470 1.29751513 0.2369992 0.7500000 0.0286681 !ion 10 10.90881356 5.38795470 1.28388460 0.7641298 0.7500000 0.0286144 !ion 11 9.89533740 1.79598490 33.36862216 0.6966928 0.2500000 0.7347449 !ion 12 5.77503260 1.79598490 34.78293188 0.4082874 0.2500000 0.7657381 !ion 13 10.38494610 5.38795470 36.11184798 0.7312849 0.7500000 0.7951375 !ion 14 3.70496641 5.38795470 36.28369324 0.2634779 0.7500000 0.7987011 !ion 15 -0.13585747 5.38795470 38.57616424 -0.0052574 0.7500000 0.8490312 !ion 16 7.19818848 5.38795470 39.22985525 0.5084475 0.7500000 0.8636585 !ion 17 -0.07184469 1.79598490 41.23203293 -0.0004812 0.2500000 0.9074872 !ion 18 7.05371554 1.79598490 41.81195195 0.4986144 0.2500000 0.9204840 !ion 19 10.82519761 1.79598490 44.11663533 0.7630008 0.2500000 0.9713319 !ion 20 3.29839680 1.79598490 44.13026586 0.2358702 0.2500000 0.9713856 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05731069 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.008195 0.019282 0.026250 0.073512 0.084814 0.101238 ik = 2 0.032173 0.045204 0.051848 0.101622 0.103029 0.132665 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.03500 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 36 3 4 11 betar_dot_Psi 0.02100 10 4 5 16 evolve_WFs_in_subspace 0.01500 2 5 6 26 m_Force_term_drv_of_flmt 0.01500 1 6 7 10 modified_gram_schmidt 0.01000 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00600 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 28 m_Force_term_Elocal_and_Epc 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303307 0.750000 0.265255 4.3119 5.3880 12.0455 1 1 1 !** 2 0.591713 0.750000 0.234262 8.4322 5.3880 10.6312 1 1 1 !** 3 0.268715 0.250000 0.204863 3.8223 1.7960 9.3023 1 1 1 !** 4 0.736522 0.250000 0.201299 10.5022 1.7960 9.1305 1 1 1 !** 5 0.005257 0.250000 0.150969 0.0643 1.7960 6.8592 1 1 1 !** 6 0.491553 0.250000 0.136342 7.0090 1.7960 6.1843 1 1 1 !** 7 0.000481 0.750000 0.092513 0.0002 5.3880 4.2033 1 1 1 !** 8 0.501386 0.750000 0.079516 7.1535 5.3880 3.6022 1 1 1 !** 9 0.236999 0.750000 0.028668 3.3820 5.3880 1.2975 1 1 1 !** 10 0.764130 0.750000 0.028614 10.9088 5.3880 1.2839 1 1 1 !** 11 0.696693 0.250000 0.734745 9.8953 1.7960 33.3686 1 1 1 !** 12 0.408287 0.250000 0.765738 5.7750 1.7960 34.7829 1 1 1 !** 13 0.731285 0.750000 0.795137 10.3849 5.3880 36.1118 1 1 1 !** 14 0.263478 0.750000 0.798701 3.7050 5.3880 36.2837 1 1 1 !** 15 -0.005257 0.750000 0.849031 -0.1359 5.3880 38.5762 1 1 1 !** 16 0.508447 0.750000 0.863658 7.1982 5.3880 39.2299 1 1 1 !** 17 -0.000481 0.250000 0.907487 -0.0718 1.7960 41.2320 1 1 1 !** 18 0.498614 0.250000 0.920484 7.0537 1.7960 41.8120 1 1 1 !** 19 0.763001 0.250000 0.971332 10.8252 1.7960 44.1166 1 1 1 !** 20 0.235870 0.250000 0.971386 3.2984 1.7960 44.1303 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2788070234 -0.0000000000 -0.0212268366 b_vector -0.0000000000 7.1839395965 -0.0000000000 c_vector -0.0715966625 0.0000000000 45.4353772951 -- stress tensor obtained from iteration_unit_cell 199 -- -0.0000062363 -0.0000000000 -0.0000000683 -0.0000000000 0.0000063293 0.0000000000 -0.0000000683 0.0000000000 -0.0000029020 -- current cps and pos -- 4.3118729618 5.3879546974 12.0455283024 0.3033071556 0.7500000000 0.2652551221 8.4321777604 5.3879546974 10.6312185810 0.5917126072 0.7500000000 0.2342619210 3.8222642595 1.7959848991 9.3023024826 0.2687151473 0.2500000000 0.2048625324 10.5022439462 1.7959848991 9.1304572166 0.7365220538 0.2500000000 0.2012988951 0.0642608064 1.7959848991 6.8592130546 0.0052574188 0.2500000000 0.1509688058 7.0090218833 1.7959848991 6.1842952102 0.4915525135 0.2500000000 0.1363415401 0.0002480242 5.3879546974 4.2033443664 0.0004812470 0.7500000000 0.0925128134 7.1534948208 5.3879546974 3.6021985044 0.5013855774 0.7500000000 0.0795160412 3.3820127492 5.3879546974 1.2975151307 0.2369991613 0.7500000000 0.0286680985 10.9088135613 5.3879546974 1.2838845981 0.7641298210 0.7500000000 0.0286143691 9.8953373991 1.7959848991 33.3686221561 0.6966928444 0.2500000000 0.7347448779 5.7750326005 1.7959848991 34.7829318775 0.4082873928 0.2500000000 0.7657380790 10.3849461014 5.3879546974 36.1118479759 0.7312848527 0.7500000000 0.7951374676 3.7049664147 5.3879546974 36.2836932420 0.2634779462 0.7500000000 0.7987011049 -0.1358574689 5.3879546974 38.5761642405 -0.0052574188 0.7500000000 0.8490311942 7.1981884776 5.3879546974 39.2298552483 0.5084474865 0.7500000000 0.8636584599 -0.0718446867 1.7959848991 41.2320329287 -0.0004812470 0.2500000000 0.9074871866 7.0537155401 1.7959848991 41.8119519542 0.4986144226 0.2500000000 0.9204839588 10.8251976117 1.7959848991 44.1166353278 0.7630008387 0.2500000000 0.9713319015 3.2983967996 1.7959848991 44.1302658604 0.2358701790 0.2500000000 0.9713856309 -- max. stress : 0.0000063293 -- -- force acting on the unit cell -- a_vector -0.0000890459 -0.0000000000 -0.0000009134 b_vector 0.0000000000 0.0000454690 0.0000000000 c_vector -0.0000026559 0.0000000000 -0.0001318507 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0018788824 -0.0000000000 0.0001336033 b_vector -0.0000000000 -0.0009672745 0.0000000000 c_vector 0.0003999530 -0.0000000000 -0.0105945610 max: 0.0105945610 -- new lattice -- a_vector 14.2806859058 -0.0000000000 -0.0210932333 b_vector -0.0000000000 7.1829723220 -0.0000000000 c_vector -0.0711967095 0.0000000000 45.4247827341 -- new cps and pos -- 4.3125489298 5.3872292415 12.0427585637 0.3033071556 0.7500000000 0.2652551221 8.4333832126 5.3872292415 10.6288157335 0.5917126072 0.7500000000 0.2342619210 3.8228510790 1.7957430805 9.3001679552 0.2687151473 0.2500000000 0.2048625324 10.5037082946 1.7957430805 9.1284229449 0.7365220538 0.2500000000 0.2012988951 0.0643310649 1.7957430805 6.8576143087 0.0052574188 0.2500000000 0.1509688058 7.0099999829 1.7957430805 6.1829164045 0.4915525135 0.2500000000 0.1363415401 0.0002859292 5.3872292415 4.2023642981 0.0004812470 0.7500000000 0.0925128134 7.1544686680 5.3872292415 3.6014230536 0.5013855774 0.7500000000 0.0795160412 3.3824695087 5.3872292415 1.2972430687 0.2369991613 0.7500000000 0.0286680985 10.9102607158 5.3872292415 1.2836835316 0.7641298210 0.7500000000 0.0286143691 9.8969402665 1.7957430805 33.3609309371 0.6966928444 0.2500000000 0.7347448779 5.7761059837 1.7957430805 34.7748737672 0.4082873928 0.2500000000 0.7657380790 10.3866381173 5.3872292415 36.1035215455 0.7312848527 0.7500000000 0.7951374676 3.7057809017 5.3872292415 36.2752665559 0.2634779462 0.7500000000 0.7987011049 -0.1355277744 5.3872292415 38.5671684253 -0.0052574188 0.7500000000 0.8490311942 7.1994892134 5.3872292415 39.2207730963 0.5084474865 0.7500000000 0.8636584599 -0.0714826387 1.7957430805 41.2224184360 -0.0004812470 0.2500000000 0.9074871866 7.0550205283 1.7957430805 41.8022664472 0.4986144226 0.2500000000 0.9204839588 10.8270196876 1.7957430805 44.1064464321 0.7630008387 0.2500000000 0.9713319015 3.2992284805 1.7957430805 44.1200059691 0.2358701790 0.2500000000 0.9713856309 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4400 0.0000 0.0002 14.2807 -0.0000 -0.0712 0.0000 0.8747 0.0000 -0.0000 7.1830 0.0000 0.0007 -0.0000 0.1383 -0.0211 -0.0000 45.4248 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.28070 a2= 7.18297 a3= 45.42484 a.u. a = 90.00000 b = 90.17443 g = 90.00000 deg. axis angle 19.32437 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4400 0.0000 0.0002 14.2807 -0.0000 -0.0712 0.0000 0.8747 0.0000 -0.0000 7.1830 0.0000 0.0007 -0.0000 0.1383 -0.0211 -0.0000 45.4248 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.312548930 5.387229242 12.042758564 0.000000000 2 8.433383213 5.387229242 10.628815734 0.000000000 3 3.822851079 1.795743081 9.300167955 0.000000000 4 10.503708295 1.795743081 9.128422945 0.000000000 5 0.064331065 1.795743081 6.857614309 0.000000000 6 7.009999983 1.795743081 6.182916404 0.000000000 7 0.000285929 5.387229242 4.202364298 0.000000000 8 7.154468668 5.387229242 3.601423054 0.000000000 9 3.382469509 5.387229242 1.297243069 0.000000000 10 10.910260716 5.387229242 1.283683532 0.000000000 11 9.896940266 1.795743081 33.360930937 0.000000000 12 5.776105984 1.795743081 34.774873767 0.000000000 13 10.386638117 5.387229242 36.103521546 0.000000000 14 3.705780902 5.387229242 36.275266556 0.000000000 15 -0.135527774 5.387229242 38.567168425 0.000000000 16 7.199489213 5.387229242 39.220773096 0.000000000 17 -0.071482639 1.795743081 41.222418436 0.000000000 18 7.055020528 1.795743081 41.802266447 0.000000000 19 10.827019688 1.795743081 44.106446432 0.000000000 20 3.299228480 1.795743081 44.120005969 0.000000000 === Symmetrized internal coordinates === 1 0.303307156 0.750000000 0.265255122 2 0.591712607 0.750000000 0.234261921 3 0.268715147 0.250000000 0.204862532 4 0.736522054 0.250000000 0.201298895 5 0.005257419 0.250000000 0.150968806 6 0.491552514 0.250000000 0.136341540 7 0.000481247 0.750000000 0.092512813 8 0.501385577 0.750000000 0.079516041 9 0.236999161 0.750000000 0.028668099 10 0.764129821 0.750000000 0.028614369 11 0.696692844 0.250000000 0.734744878 12 0.408287393 0.250000000 0.765738079 13 0.731284853 0.750000000 0.795137468 14 0.263477946 0.750000000 0.798701105 15 -0.005257419 0.750000000 0.849031194 16 0.508447486 0.750000000 0.863658460 17 -0.000481247 0.250000000 0.907487187 18 0.498614423 0.250000000 0.920483959 19 0.763000839 0.250000000 0.971331901 20 0.235870179 0.250000000 0.971385631 === Lattice parameters === a ,b ,c = 14.28070148 7.18297232 45.42483853 Bohr alpha,beta,gamma = 90.00000000 90.17443114 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 -0.0000 3.5915 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 3.5915 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 -0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 58 KNXP,KNYP,KNZP = 19 10 58 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 58 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5057 40303 40303 !pwBS kgp_reduced = 40303 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40303 !kgp = 40303 !kgp_reduced = 40303 !|| ista_kngp, iend_kngp = 1, 2016, mp_kngp = 2016, kngp = 40303 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 784 n_rGpv = 19 10 58 mmdim = 38 20 116 !pwBS: g_list size = 38 20 116 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 174066752 174058048 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 174054016 174054144 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1099 -0.3280 0.0690 -0.2500 -0.3750 0.5000 0.5000 2 -0.1099 -0.1093 0.0690 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5057 5057 6219 !# JJT(=sum(iba)) = 10061 MEAN GRV = 3.99954332 !# pwbs kg_gamma = 0 ! iba( 1) = 5004, nbase( 5004, 1) = 6219 ! iba( 2) = 5057, nbase( 5057, 2) = 5713 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2016, mp_kgpm = 2016, kgpm = 40303 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5004 <> !|| ik = 2 iba( 2) = 5057 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002049107130 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2049107130D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40303 newldg = 13367 Ewald sum = 0.199335784922D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.86300 1 1 2 8 m_XC_cal_potential 0.08700 4 2 3 15 m_ES_Vnonlocal_W 0.03500 8 3 4 13 m_ES_WF_in_Rspace(1) 0.03200 42 4 5 11 betar_dot_Psi 0.02500 12 5 6 2 m_PP_vanderbilt_type 0.02000 2 6 7 16 evolve_WFs_in_subspace 0.01500 2 7 8 26 m_Force_term_drv_of_flmt 0.01500 1 8 9 10 modified_gram_schmidt 0.01400 4 9 10 4 m_PP_local_part 0.01300 1 10 11 12 energy_eigen_values 0.01200 4 11 12 22 m_CD_softpart 0.00700 1 12 13 25 m_CD_mix_pulay 0.00100 1 13 14 28 m_Force_term_Elocal_and_Epc 0.00100 1 14 15 30 m_CD_wd_chgq 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 7631 200 1 1 ---- TOTAL ENERGY FOR 7631 -TH ITER= -49.058217808218 edel = 0.295468D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.581476593007 HA= 213.984311955228 XC= -21.959390303825 LO= -509.384311771385 NL= 17.383910797141 EW= 199.335784921616 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 758, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 7631) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06300 24.32 6 1 2 17 decide_correction_vector 0.05400 20.85 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 16.60 54 3 4 20 prepare_Hloc_phi 0.04000 15.44 6 4 5 15 m_ES_Vnonlocal_W 0.03500 13.51 8 5 6 11 betar_dot_Psi 0.02400 9.27 10 6 7 8 m_XC_cal_potential 0.02400 9.27 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.79 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.25 6 9 10 22 m_CD_softpart 0.00700 2.70 1 10 Total cputime of ( 7631 )-th iteration 0.25900 / 1656.845 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7632 200 1 2 ---- TOTAL ENERGY FOR 7632 -TH ITER= -76.006358164489 edel = -0.269481D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.749521038015 HA= 293.345719477017 XC= -24.223651703755 LO= -597.973193332221 NL= 20.759661635435 EW= 199.335784921616 PC= 0.000000000000 EN= -0.000200200596 PHYSICALLY CORRECT ENERGY = -76.006258064191 ### Warning(4202): Number of <> = 54, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7633 200 1 3 ---- TOTAL ENERGY FOR 7633 -TH ITER= -77.794705593935 edel = -0.178835D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.644485026892 HA= 291.279571042627 XC= -24.374452645077 LO= -595.355014831570 NL= 19.674920891577 EW= 199.335784921616 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7634 200 1 4 ---- TOTAL ENERGY FOR 7634 -TH ITER= -78.209406543559 edel = -0.414701D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.212038022877 HA= 288.583044815413 XC= -24.276569777737 LO= -591.976895514195 NL= 18.913190988467 EW= 199.335784921616 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7635 200 1 5 ---- TOTAL ENERGY FOR 7635 -TH ITER= -78.449883624831 edel = -0.240477D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.307462239476 HA= 284.791820350246 XC= -23.953455194036 LO= -586.553306043653 NL= 17.621810101520 EW= 199.335784921616 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7636 200 1 6 ---- TOTAL ENERGY FOR 7636 -TH ITER= -78.473783139401 edel = -0.238995D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.323144133646 HA= 284.284665367223 XC= -23.956389284982 LO= -586.059151732362 NL= 17.598163455457 EW= 199.335784921616 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7637 200 1 7 ---- TOTAL ENERGY FOR 7637 -TH ITER= -78.516005739333 edel = -0.422226D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.312220815727 HA= 282.741153514383 XC= -23.952430882763 LO= -584.447855367132 NL= 17.495121258835 EW= 199.335784921616 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7638 200 1 8 ---- TOTAL ENERGY FOR 7638 -TH ITER= -78.526997349475 edel = -0.109916D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.286654766796 HA= 282.274865705398 XC= -23.942725797298 LO= -583.950021210574 NL= 17.468444264587 EW= 199.335784921616 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 7638) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06400 24.62 6 1 2 17 decide_correction_vector 0.05500 21.15 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.15 54 3 4 20 prepare_Hloc_phi 0.03800 14.62 6 4 5 15 m_ES_Vnonlocal_W 0.03400 13.08 8 5 6 11 betar_dot_Psi 0.02400 9.23 10 6 7 8 m_XC_cal_potential 0.02300 8.85 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.77 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.62 6 9 10 22 m_CD_softpart 0.00800 3.08 1 10 Total cputime of ( 7638 )-th iteration 0.26000 / 1658.676 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7639 200 1 9 ---- TOTAL ENERGY FOR 7639 -TH ITER= -78.569259440467 edel = -0.422621D-01 : SOLVER = SUBMAT + RMM3 KI= 30.195257170230 HA= 279.850469264362 XC= -23.907734412572 LO= -581.482950145156 NL= 17.439913761052 EW= 199.335784921616 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 972, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 7639) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 20.89 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02600 16.46 36 2 3 11 betar_dot_Psi 0.02600 16.46 10 3 4 8 m_XC_cal_potential 0.02400 15.19 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.49 2 5 6 10 modified_gram_schmidt 0.01100 6.96 2 6 7 22 m_CD_softpart 0.00700 4.43 1 7 8 12 energy_eigen_values 0.00400 2.53 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 7639 )-th iteration 0.15800 / 1658.834 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7640 200 1 10 ---- TOTAL ENERGY FOR 7640 -TH ITER= -78.584866507834 edel = -0.156071D-01 : SOLVER = SUBMAT + RMM3 KI= 30.130333894154 HA= 278.225949703029 XC= -23.884217719940 LO= -579.797794115093 NL= 17.405076808400 EW= 199.335784921616 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 397, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7641 200 1 11 ---- TOTAL ENERGY FOR 7641 -TH ITER= -78.591680105969 edel = -0.681360D-02 : SOLVER = SUBMAT + RMM3 KI= 30.133594784047 HA= 278.025687637254 XC= -23.885400626986 LO= -579.606782753824 NL= 17.405435931924 EW= 199.335784921616 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2952, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7642 200 1 12 ---- TOTAL ENERGY FOR 7642 -TH ITER= -78.596172930455 edel = -0.449282D-02 : SOLVER = SUBMAT + RMM3 KI= 30.124160600361 HA= 276.676170252353 XC= -23.881298660986 LO= -578.252538670206 NL= 17.401548626407 EW= 199.335784921616 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3652, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7643 200 1 13 ---- TOTAL ENERGY FOR 7643 -TH ITER= -78.602784538614 edel = -0.661161D-02 : SOLVER = SUBMAT + RMM3 KI= 30.095476484078 HA= 275.751569030990 XC= -23.869766662096 LO= -577.314174172994 NL= 17.398325859792 EW= 199.335784921616 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3982, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7644 200 1 14 ---- TOTAL ENERGY FOR 7644 -TH ITER= -78.603597032195 edel = -0.812494D-03 : SOLVER = SUBMAT + RMM3 KI= 30.066120187078 HA= 275.072923891882 XC= -23.856989041473 LO= -576.609296215177 NL= 17.387859223879 EW= 199.335784921616 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3573, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7645 200 1 15 ---- TOTAL ENERGY FOR 7645 -TH ITER= -78.604587562839 edel = -0.990531D-03 : SOLVER = SUBMAT + RMM3 KI= 30.056437104044 HA= 274.984579793715 XC= -23.854133383019 LO= -576.505813753209 NL= 17.378557754014 EW= 199.335784921616 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2231, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7646 200 1 16 ---- TOTAL ENERGY FOR 7646 -TH ITER= -78.604794173811 edel = -0.206611D-03 : SOLVER = SUBMAT + RMM3 KI= 30.055129639010 HA= 275.377627605853 XC= -23.853656413289 LO= -576.894892458392 NL= 17.375212531392 EW= 199.335784921616 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 544, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7647 200 1 17 ---- TOTAL ENERGY FOR 7647 -TH ITER= -78.604902894299 edel = -0.108720D-03 : SOLVER = SUBMAT + RMM3 KI= 30.047606535637 HA= 275.346020033987 XC= -23.851274589914 LO= -576.854958007763 NL= 17.371918212137 EW= 199.335784921616 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7648 200 1 18 ---- TOTAL ENERGY FOR 7648 -TH ITER= -78.604959673131 edel = -0.567788D-04 : SOLVER = SUBMAT + RMM3 KI= 30.043911325561 HA= 275.281659158916 XC= -23.850026051479 LO= -576.786737708785 NL= 17.370448681040 EW= 199.335784921616 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7649 200 1 19 ---- TOTAL ENERGY FOR 7649 -TH ITER= -78.604987379767 edel = -0.277066D-04 : SOLVER = SUBMAT + RMM3 KI= 30.043379837080 HA= 275.232510224814 XC= -23.849786045804 LO= -576.737950411366 NL= 17.371074093894 EW= 199.335784921616 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7650 200 1 20 ---- TOTAL ENERGY FOR 7650 -TH ITER= -78.605012746994 edel = -0.253672D-04 : SOLVER = SUBMAT + RMM3 KI= 30.041561107540 HA= 275.096957154734 XC= -23.848924706233 LO= -576.601493505072 NL= 17.371102280421 EW= 199.335784921616 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7651 200 1 21 ---- TOTAL ENERGY FOR 7651 -TH ITER= -78.605013683390 edel = -0.936396D-06 : SOLVER = SUBMAT + RMM3 KI= 30.041182439825 HA= 275.084001584575 XC= -23.848803118177 LO= -576.588087500475 NL= 17.370907989245 EW= 199.335784921616 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7652 200 1 22 ---- TOTAL ENERGY FOR 7652 -TH ITER= -78.605017524029 edel = -0.384064D-05 : SOLVER = SUBMAT + RMM3 KI= 30.041992988779 HA= 275.111635300793 XC= -23.849123907346 LO= -576.616677896734 NL= 17.371371068863 EW= 199.335784921616 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7653 200 1 23 ---- TOTAL ENERGY FOR 7653 -TH ITER= -78.605018083031 edel = -0.559002D-06 : SOLVER = SUBMAT + RMM3 KI= 30.041989178060 HA= 275.112538333819 XC= -23.849119172857 LO= -576.617550733242 NL= 17.371339389573 EW= 199.335784921616 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7654 200 1 24 ---- TOTAL ENERGY FOR 7654 -TH ITER= -78.605018458122 edel = -0.375090D-06 : SOLVER = SUBMAT + RMM3 KI= 30.042088459076 HA= 275.122177273318 XC= -23.849157600062 LO= -576.627292233232 NL= 17.371380721162 EW= 199.335784921616 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7655 200 1 25 ---- TOTAL ENERGY FOR 7655 -TH ITER= -78.605018463625 edel = -0.550318D-08 : SOLVER = SUBMAT + RMM3 KI= 30.042218455249 HA= 275.129717405035 XC= -23.849206868381 LO= -576.634949881071 NL= 17.371417503928 EW= 199.335784921616 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7656 200 1 26 ---- TOTAL ENERGY FOR 7656 -TH ITER= -78.605018560442 edel = -0.968173D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042181004962 HA= 275.128889562724 XC= -23.849191786848 LO= -576.634071816115 NL= 17.371389553219 EW= 199.335784921616 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7657 200 1 27 ---- TOTAL ENERGY FOR 7657 -TH ITER= -78.605018640522 edel = -0.800802D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042065355820 HA= 275.125032086688 XC= -23.849147063397 LO= -576.630090402953 NL= 17.371336461704 EW= 199.335784921616 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7658 200 1 28 ---- TOTAL ENERGY FOR 7658 -TH ITER= -78.605018651741 edel = -0.112190D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042053964881 HA= 275.124538596963 XC= -23.849142157359 LO= -576.629587958551 NL= 17.371333980709 EW= 199.335784921616 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7659 200 1 29 ---- TOTAL ENERGY FOR 7659 -TH ITER= -78.605018667967 edel = -0.162254D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042064857780 HA= 275.124058341471 XC= -23.849145899948 LO= -576.629125016307 NL= 17.371344127422 EW= 199.335784921616 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7660 200 1 30 ---- TOTAL ENERGY FOR 7660 -TH ITER= -78.605018671585 edel = -0.361811D-08 : SOLVER = SUBMAT + RMM3 KI= 30.042042684257 HA= 275.123029153094 XC= -23.849137197821 LO= -576.628075912990 NL= 17.371337680258 EW= 199.335784921616 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7661 200 1 31 ---- TOTAL ENERGY FOR 7661 -TH ITER= -78.605018673704 edel = -0.211898D-08 : SOLVER = SUBMAT + RMM3 KI= 30.042031583483 HA= 275.123110086280 XC= -23.849133255138 LO= -576.628145708754 NL= 17.371333698809 EW= 199.335784921616 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7662 200 1 32 ---- TOTAL ENERGY FOR 7662 -TH ITER= -78.605018675781 edel = -0.207729D-08 : SOLVER = SUBMAT + RMM3 KI= 30.042045207932 HA= 275.123683127133 XC= -23.849138394137 LO= -576.628734520647 NL= 17.371340982323 EW= 199.335784921616 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7663 200 1 33 ---- TOTAL ENERGY FOR 7663 -TH ITER= -78.605018676562 edel = -0.781284D-09 : SOLVER = SUBMAT + RMM3 KI= 30.042051135725 HA= 275.123897163740 XC= -23.849140707459 LO= -576.628954698559 NL= 17.371343508375 EW= 199.335784921616 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.7813D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.100147069651D-02 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 7663 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.312549 5.387229 12.042759 0.000044 0.000000 0.001000 0.001001 !forc 2 11 9.896940 1.795743 33.360931 -0.000044 0.000000 -0.001000 0.001001 !forc 3 2 8.433383 5.387229 10.628816 -0.000099 0.000000 0.000797 0.000803 !forc 4 12 5.776106 1.795743 34.774874 0.000099 0.000000 -0.000797 0.000803 !forc 5 3 3.822851 1.795743 9.300168 0.000003 0.000000 0.000705 0.000705 !forc 6 13 10.386638 5.387229 36.103522 -0.000003 0.000000 -0.000705 0.000705 !forc 7 4 10.503708 1.795743 9.128423 -0.000024 0.000000 0.000678 0.000679 !forc 8 14 3.705781 5.387229 36.275267 0.000024 0.000000 -0.000678 0.000679 !forc 9 5 0.064331 1.795743 6.857614 -0.000010 0.000000 0.000611 0.000611 !forc 10 15 -0.135528 5.387229 38.567168 0.000010 0.000000 -0.000611 0.000611 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 40303 newldg = 13367 Ewald sum = 0.199142691334D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 7663) >> no id subroutine name time(sec) r(%) count no(2) 1 8 m_XC_cal_potential 0.03500 16.99 3 1 2 15 m_ES_Vnonlocal_W 0.03500 16.99 8 2 3 13 m_ES_WF_in_Rspace(1) 0.03400 16.50 42 3 4 11 betar_dot_Psi 0.03100 15.05 12 4 5 26 m_Force_term_drv_of_flmt 0.01500 7.28 1 5 6 16 evolve_WFs_in_subspace 0.01400 6.80 2 6 7 10 modified_gram_schmidt 0.01300 6.31 4 7 8 12 energy_eigen_values 0.01100 5.34 4 8 9 22 m_CD_softpart 0.00700 3.40 1 9 10 25 m_CD_mix_pulay 0.00100 0.49 1 10 Total cputime of ( 7663 )-th iteration 0.20600 / 1662.697 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7664 200 2 1 ---- TOTAL ENERGY FOR 7664 -TH ITER= -78.605041951977 edel = -0.232754D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.038892854283 HA= 274.933007281498 XC= -23.847839899896 LO= -576.242081908610 NL= 17.370288386606 EW= 199.142691334141 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 7664) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06600 24.26 6 1 2 17 decide_correction_vector 0.06000 22.06 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04500 16.54 54 3 4 20 prepare_Hloc_phi 0.04400 16.18 6 4 5 15 m_ES_Vnonlocal_W 0.03600 13.24 8 5 6 11 betar_dot_Psi 0.02500 9.19 10 6 7 8 m_XC_cal_potential 0.02400 8.82 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.51 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01000 3.68 6 9 10 22 m_CD_softpart 0.00700 2.57 1 10 Total cputime of ( 7664 )-th iteration 0.27200 / 1662.969 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7665 200 2 2 ---- TOTAL ENERGY FOR 7665 -TH ITER= -78.605042013845 edel = -0.618682D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.038785477497 HA= 274.924222144959 XC= -23.847805414777 LO= -576.233339325784 NL= 17.370403770119 EW= 199.142691334141 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 7665) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06400 24.52 6 1 2 17 decide_correction_vector 0.05300 20.31 6 2 3 15 m_ES_Vnonlocal_W 0.03900 14.94 8 3 4 20 prepare_Hloc_phi 0.03900 14.94 6 4 5 13 m_ES_WF_in_Rspace(1) 0.03800 14.56 54 5 6 8 m_XC_cal_potential 0.02400 9.20 2 6 7 11 betar_dot_Psi 0.02200 8.43 10 7 8 16 evolve_WFs_in_subspace 0.01400 5.36 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.21 6 9 10 22 m_CD_softpart 0.00800 3.07 1 10 Total cputime of ( 7665 )-th iteration 0.26100 / 1663.230 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7666 200 2 3 ---- TOTAL ENERGY FOR 7666 -TH ITER= -78.605042098550 edel = -0.847051D-07 : SOLVER = SUBMAT + RMM3 KI= 30.038835354366 HA= 274.926199370557 XC= -23.847827030819 LO= -576.235383594829 NL= 17.370442468034 EW= 199.142691334141 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 7666) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03600 22.64 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02600 16.35 36 2 3 8 m_XC_cal_potential 0.02400 15.09 2 3 4 11 betar_dot_Psi 0.02400 15.09 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.43 2 5 6 10 modified_gram_schmidt 0.01100 6.92 2 6 7 22 m_CD_softpart 0.00700 4.40 1 7 8 12 energy_eigen_values 0.00400 2.52 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 7666 )-th iteration 0.15900 / 1663.390 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7667 200 2 4 ---- TOTAL ENERGY FOR 7667 -TH ITER= -78.605042168252 edel = -0.697023D-07 : SOLVER = SUBMAT + RMM3 KI= 30.038878652570 HA= 274.928655136729 XC= -23.847842284345 LO= -576.237889090826 NL= 17.370464083479 EW= 199.142691334141 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7668 200 2 5 ---- TOTAL ENERGY FOR 7668 -TH ITER= -78.605042204692 edel = -0.364401D-07 : SOLVER = SUBMAT + RMM3 KI= 30.038951903724 HA= 274.933403571485 XC= -23.847869627252 LO= -576.242737001278 NL= 17.370517614488 EW= 199.142691334141 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7669 200 2 6 ---- TOTAL ENERGY FOR 7669 -TH ITER= -78.605042213547 edel = -0.885493D-08 : SOLVER = SUBMAT + RMM3 KI= 30.038950106075 HA= 274.933346030050 XC= -23.847867919489 LO= -576.242679922822 NL= 17.370518158498 EW= 199.142691334141 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7670 200 2 7 ---- TOTAL ENERGY FOR 7670 -TH ITER= -78.605042213816 edel = -0.268813D-09 : SOLVER = SUBMAT + RMM3 KI= 30.038951897526 HA= 274.933384586558 XC= -23.847868191685 LO= -576.242725765291 NL= 17.370523924936 EW= 199.142691334141 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.2688D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.936961271153D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 7670 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.312704 5.387229 12.046260 0.000005 0.000000 0.000937 0.000937 !forc 2 11 9.896785 1.795743 33.357429 -0.000005 0.000000 -0.000937 0.000937 !forc 3 2 8.433038 5.387229 10.631603 -0.000051 0.000000 0.000748 0.000749 !forc 4 12 5.776451 1.795743 34.772086 0.000051 0.000000 -0.000748 0.000749 !forc 5 3 3.822860 1.795743 9.302636 0.000030 0.000000 0.000717 0.000718 !forc 6 13 10.386629 5.387229 36.101053 -0.000030 0.000000 -0.000717 0.000718 !forc 7 4 10.503624 1.795743 9.130797 -0.000059 0.000000 0.000659 0.000662 !forc 8 14 3.705866 5.387229 36.272892 0.000059 0.000000 -0.000659 0.000662 !forc 9 5 0.064297 1.795743 6.859752 -0.000012 0.000000 0.000547 0.000547 !forc 10 15 -0.135494 5.387229 38.565031 0.000012 0.000000 -0.000547 0.000547 STRESS TENSOR KI 0.0042630811 -0.0000000000 0.0000092471 -0.0000000000 0.0042912917 -0.0000000000 0.0000092471 -0.0000000000 0.0043390925 STRESS TENSOR G1 -0.0004237078 0.0000000000 -0.0000045428 0.0000000000 -0.0004220460 -0.0000000000 -0.0000045428 -0.0000000000 -0.0004337412 STRESS TENSOR G2 0.0003002745 -0.0000000000 0.0000030117 -0.0000000000 0.0003001969 0.0000000000 0.0000030117 0.0000000000 0.0003063100 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014445491 0.0000000000 0.0000000000 0.0000000000 -0.0014445491 -0.0000000000 0.0000000000 -0.0000000000 -0.0014445491 STRESS TENSOR XC -0.0015679823 0.0000000000 -0.0000015311 0.0000000000 -0.0015663982 -0.0000000000 -0.0000015311 -0.0000000000 -0.0015719804 STRESS TENSOR LO -0.1191717886 0.0000000000 0.0010559896 0.0000000000 -0.1211629528 -0.0000000000 0.0010559896 -0.0000000000 0.1147447773 STRESS TENSOR HA 0.0574670720 -0.0000000000 -0.0003445376 -0.0000000000 0.0582969626 0.0000000000 -0.0003445376 0.0000000000 -0.0567597440 STRESS TENSOR NL 0.0052271069 -0.0000000000 -0.0000530204 -0.0000000000 0.0052326617 -0.0000000000 -0.0000530204 -0.0000000000 0.0051972905 STRESS TENSOR EW 0.0537758660 -0.0000000000 -0.0006662334 -0.0000000000 0.0549151003 0.0000000000 -0.0006662334 0.0000000000 -0.0659524679 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000066450 -0.0000000000 -0.0000000858 -0.0000000000 0.0000066653 0.0000000000 -0.0000000858 0.0000000000 -0.0000030319 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000066450 -0.0000000000 -0.0000000858 -0.0000000000 0.0000066653 0.0000000000 -0.0000000858 0.0000000000 -0.0000030319 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.31270423 5.38722924 12.04626027 0.3033184 0.7500000 0.2653322 !ion 2 8.43303770 5.38722924 10.63160349 0.5916887 0.7500000 0.2343233 !ion 3 3.82286037 1.79574308 9.30263604 0.2687161 0.2500000 0.2049169 !ion 4 10.50362352 1.79574308 9.13079731 0.7365164 0.2500000 0.2013512 !ion 5 0.06429741 1.79574308 6.85975217 0.0052553 0.2500000 0.1510159 !ion 6 7.00996402 1.79574308 6.18473334 0.4915502 0.2500000 0.1363815 !ion 7 0.00019252 5.38722924 4.20341833 0.0004748 0.7500000 0.0925360 !ion 8 7.15449584 5.38722924 3.60222613 0.5013876 0.7500000 0.0795337 !ion 9 3.38253935 5.38722924 1.29783286 0.2370041 0.7500000 0.0286811 !ion 10 10.91024106 5.38722924 1.28416217 0.7641285 0.7500000 0.0286249 !ion 11 9.89678496 1.79574308 33.35742923 0.6966816 0.2500000 0.7346678 !ion 12 5.77645150 1.79574308 34.77208601 0.4083113 0.2500000 0.7656767 !ion 13 10.38662883 5.38722924 36.10105346 0.7312839 0.7500000 0.7950831 !ion 14 3.70586568 5.38722924 36.27289219 0.2634836 0.7500000 0.7986488 !ion 15 -0.13549412 5.38722924 38.56503056 -0.0052553 0.7500000 0.8489841 !ion 16 7.19952517 5.38722924 39.21895616 0.5084498 0.7500000 0.8636185 !ion 17 -0.07138923 1.79574308 41.22136440 -0.0004748 0.2500000 0.9074640 !ion 18 7.05499335 1.79574308 41.80146337 0.4986124 0.2500000 0.9204663 !ion 19 10.82694984 1.79574308 44.10585664 0.7629959 0.2500000 0.9713189 !ion 20 3.29924813 1.79574308 44.11952733 0.2358715 0.2500000 0.9713751 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05712242 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.008243 0.019336 0.026301 0.073571 0.084869 0.101292 ik = 2 0.032224 0.045258 0.051904 0.101701 0.103115 0.132721 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 13 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.03500 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 36 3 4 11 betar_dot_Psi 0.02900 10 4 5 16 evolve_WFs_in_subspace 0.01500 2 5 6 26 m_Force_term_drv_of_flmt 0.01500 1 6 7 10 modified_gram_schmidt 0.00700 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00500 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 23 m_CD_hardpart 0.00100 1 11 12 28 m_Force_term_Elocal_and_Epc 0.00100 1 12 13 30 m_CD_wd_chgq 0.00100 1 13 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303318 0.750000 0.265332 4.3127 5.3872 12.0463 1 1 1 !** 2 0.591689 0.750000 0.234323 8.4330 5.3872 10.6316 1 1 1 !** 3 0.268716 0.250000 0.204917 3.8229 1.7957 9.3026 1 1 1 !** 4 0.736516 0.250000 0.201351 10.5036 1.7957 9.1308 1 1 1 !** 5 0.005255 0.250000 0.151016 0.0643 1.7957 6.8598 1 1 1 !** 6 0.491550 0.250000 0.136382 7.0100 1.7957 6.1847 1 1 1 !** 7 0.000475 0.750000 0.092536 0.0002 5.3872 4.2034 1 1 1 !** 8 0.501388 0.750000 0.079534 7.1545 5.3872 3.6022 1 1 1 !** 9 0.237004 0.750000 0.028681 3.3825 5.3872 1.2978 1 1 1 !** 10 0.764128 0.750000 0.028625 10.9102 5.3872 1.2842 1 1 1 !** 11 0.696682 0.250000 0.734668 9.8968 1.7957 33.3574 1 1 1 !** 12 0.408311 0.250000 0.765677 5.7765 1.7957 34.7721 1 1 1 !** 13 0.731284 0.750000 0.795083 10.3866 5.3872 36.1011 1 1 1 !** 14 0.263484 0.750000 0.798649 3.7059 5.3872 36.2729 1 1 1 !** 15 -0.005255 0.750000 0.848984 -0.1355 5.3872 38.5650 1 1 1 !** 16 0.508450 0.750000 0.863618 7.1995 5.3872 39.2190 1 1 1 !** 17 -0.000475 0.250000 0.907464 -0.0714 1.7957 41.2214 1 1 1 !** 18 0.498612 0.250000 0.920466 7.0550 1.7957 41.8015 1 1 1 !** 19 0.762996 0.250000 0.971319 10.8269 1.7957 44.1059 1 1 1 !** 20 0.235872 0.250000 0.971375 3.2992 1.7957 44.1195 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2806859058 -0.0000000000 -0.0210932333 b_vector -0.0000000000 7.1829723220 -0.0000000000 c_vector -0.0711967095 0.0000000000 45.4247827341 -- stress tensor obtained from iteration_unit_cell 200 -- -0.0000066450 -0.0000000000 -0.0000000858 -0.0000000000 0.0000066653 0.0000000000 -0.0000000858 0.0000000000 -0.0000030319 -- current cps and pos -- 4.3127042324 5.3872292415 12.0462602689 0.3033184149 0.7500000000 0.2653322154 8.4330376966 5.3872292415 10.6316034885 0.5916887185 0.7500000000 0.2343232807 3.8228603693 1.7957430805 9.3026360401 0.2687160688 0.2500000000 0.2049168663 10.5036235186 1.7957430805 9.1307973124 0.7365163780 0.2500000000 0.2013511628 0.0642974090 1.7957430805 6.8597521698 0.0052552967 0.2500000000 0.1510158686 7.0099640220 1.7957430805 6.1847333413 0.4915501948 0.2500000000 0.1363815378 0.0001925155 5.3872292415 4.2034183293 0.0004748214 0.7500000000 0.0925360143 7.1544958423 5.3872292415 3.6022261328 0.5013875684 0.7500000000 0.0795337215 3.3825393515 5.3872292415 1.2978328563 0.2370041168 0.7500000000 0.0286810847 10.9102410634 5.3872292415 1.2841621663 0.7641284974 0.7500000000 0.0286249054 9.8967849639 1.7957430805 33.3574292318 0.6966815851 0.2500000000 0.7346677846 5.7764514997 1.7957430805 34.7720860123 0.4083112815 0.2500000000 0.7656767193 10.3866288270 5.3872292415 36.1010534607 0.7312839312 0.7500000000 0.7950831337 3.7058656777 5.3872292415 36.2728921883 0.2634836220 0.7500000000 0.7986488372 -0.1354941186 5.3872292415 38.5650305643 -0.0052552967 0.7500000000 0.8489841314 7.1995251743 5.3872292415 39.2189561594 0.5084498052 0.7500000000 0.8636184622 -0.0713892250 1.7957430805 41.2213644048 -0.0004748214 0.2500000000 0.9074639857 7.0549933540 1.7957430805 41.8014633680 0.4986124316 0.2500000000 0.9204662785 10.8269498447 1.7957430805 44.1058566445 0.7629958832 0.2500000000 0.9713189153 3.2992481329 1.7957430805 44.1195273345 0.2358715026 0.2500000000 0.9713750946 -- max. stress : 0.0000066653 -- -- force acting on the unit cell -- a_vector -0.0000948928 -0.0000000000 -0.0000011607 b_vector 0.0000000000 0.0000478768 0.0000000000 c_vector -0.0000034224 0.0000000000 -0.0001377165 !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0019531194 -0.0000000000 0.0001388300 b_vector -0.0000000000 -0.0010060797 0.0000000000 c_vector 0.0004155704 -0.0000000000 -0.0110262015 max: 0.0110262015 -- new lattice -- a_vector 14.2826390252 -0.0000000000 -0.0209544033 b_vector -0.0000000000 7.1819662423 -0.0000000000 c_vector -0.0707811391 0.0000000000 45.4137565325 -- new cps and pos -- 4.3134069137 5.3864746818 12.0433767722 0.3033184149 0.7500000000 0.2653322154 8.4342907131 5.3864746818 10.6291019369 0.5916887185 0.7500000000 0.2343232807 3.8234703613 1.7954915606 9.3004138913 0.2687160688 0.2500000000 0.2049168663 10.5051456986 1.7954915606 9.1286794245 0.7365163780 0.2500000000 0.2013511628 0.0643704310 1.7954915606 6.8580877679 0.0052552967 0.2500000000 0.1510158686 7.0109807543 1.7954915606 6.1832978129 0.4915501948 0.2500000000 0.1363815378 0.0002318981 5.3864746818 4.2023980744 0.0004748214 0.7500000000 0.0925360143 7.1555081639 5.3864746818 3.6014187856 0.5013875684 0.7500000000 0.0795337215 3.3830141679 5.3864746818 1.2975495162 0.2370041168 0.7500000000 0.0286810847 10.9117453933 5.3864746818 1.2839526263 0.7641284974 0.7500000000 0.0286249054 9.8984509724 1.7954915606 33.3494253571 0.6966815851 0.2500000000 0.7346677846 5.7775671730 1.7954915606 34.7637001923 0.4083112815 0.2500000000 0.7656767193 10.3883875249 5.3864746818 36.0923882380 0.7312839312 0.7500000000 0.7950831337 3.7067121875 5.3864746818 36.2641227047 0.2634836220 0.7500000000 0.7986488372 -0.1351515701 5.3864746818 38.5556687646 -0.0052552967 0.7500000000 0.8489841314 7.2008771318 5.3864746818 39.2095043163 0.5084498052 0.7500000000 0.8636184622 -0.0710130372 1.7954915606 41.2113584581 -0.0004748214 0.2500000000 0.9074639857 7.0563497222 1.7954915606 41.7913833437 0.4986124316 0.2500000000 0.9204662785 10.8288437182 1.7954915606 44.0952526131 0.7629958832 0.2500000000 0.9713189153 3.3001124928 1.7954915606 44.1088495030 0.2358715026 0.2500000000 0.9713750946 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4399 0.0000 0.0002 14.2826 -0.0000 -0.0708 0.0000 0.8749 0.0000 -0.0000 7.1820 0.0000 0.0007 -0.0000 0.1384 -0.0210 -0.0000 45.4138 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.28265 a2= 7.18197 a3= 45.41381 a.u. a = 90.00000 b = 90.17336 g = 90.00000 deg. axis angle 19.33053 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4399 0.0000 0.0002 14.2826 -0.0000 -0.0708 0.0000 0.8749 0.0000 -0.0000 7.1820 0.0000 0.0007 -0.0000 0.1384 -0.0210 -0.0000 45.4138 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.313406914 5.386474682 12.043376772 0.000000000 2 8.434290713 5.386474682 10.629101937 0.000000000 3 3.823470361 1.795491561 9.300413891 0.000000000 4 10.505145699 1.795491561 9.128679425 0.000000000 5 0.064370431 1.795491561 6.858087768 0.000000000 6 7.010980754 1.795491561 6.183297813 0.000000000 7 0.000231898 5.386474682 4.202398074 0.000000000 8 7.155508164 5.386474682 3.601418786 0.000000000 9 3.383014168 5.386474682 1.297549516 0.000000000 10 10.911745393 5.386474682 1.283952626 0.000000000 11 9.898450972 1.795491561 33.349425357 0.000000000 12 5.777567173 1.795491561 34.763700192 0.000000000 13 10.388387525 5.386474682 36.092388238 0.000000000 14 3.706712188 5.386474682 36.264122705 0.000000000 15 -0.135151570 5.386474682 38.555668765 0.000000000 16 7.200877132 5.386474682 39.209504316 0.000000000 17 -0.071013037 1.795491561 41.211358458 0.000000000 18 7.056349722 1.795491561 41.791383344 0.000000000 19 10.828843718 1.795491561 44.095252613 0.000000000 20 3.300112493 1.795491561 44.108849503 0.000000000 === Symmetrized internal coordinates === 1 0.303318415 0.750000000 0.265332215 2 0.591688719 0.750000000 0.234323281 3 0.268716069 0.250000000 0.204916866 4 0.736516378 0.250000000 0.201351163 5 0.005255297 0.250000000 0.151015869 6 0.491550195 0.250000000 0.136381538 7 0.000474821 0.750000000 0.092536014 8 0.501387568 0.750000000 0.079533721 9 0.237004117 0.750000000 0.028681085 10 0.764128497 0.750000000 0.028624905 11 0.696681585 0.250000000 0.734667785 12 0.408311281 0.250000000 0.765676719 13 0.731283931 0.750000000 0.795083134 14 0.263483622 0.750000000 0.798648837 15 -0.005255297 0.750000000 0.848984131 16 0.508449805 0.750000000 0.863618462 17 -0.000474821 0.250000000 0.907463986 18 0.498612432 0.250000000 0.920466279 19 0.762995883 0.250000000 0.971318915 20 0.235871503 0.250000000 0.971375095 === Lattice parameters === a ,b ,c = 14.28265440 7.18196624 45.41381169 Bohr alpha,beta,gamma = 90.00000000 90.17336015 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 -0.0000 3.5910 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 3.5910 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 -0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 58 KNXP,KNYP,KNZP = 19 10 58 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 58 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5053 40295 40295 !pwBS kgp_reduced = 40295 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40295 !kgp = 40295 !kgp_reduced = 40295 !|| ista_kngp, iend_kngp = 1, 2015, mp_kngp = 2015, kngp = 40295 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 783 n_rGpv = 19 10 58 mmdim = 38 20 116 !pwBS: g_list size = 38 20 116 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 173313088 180187328 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 180187456 180176064 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1099 -0.3281 0.0690 -0.2500 -0.3750 0.5000 0.5000 2 -0.1099 -0.1094 0.0690 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5057 5057 6219 !# JJT(=sum(iba)) = 10061 MEAN GRV = 3.99977389 !# pwbs kg_gamma = 0 ! iba( 1) = 5004, nbase( 5004, 1) = 6219 ! iba( 2) = 5057, nbase( 5057, 2) = 5713 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2015, mp_kgpm = 2015, kgpm = 40295 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5004 <> !|| ik = 2 iba( 2) = 5057 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002049611383 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2049611383D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40295 newldg = 13361 Ewald sum = 0.199069729822D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 16 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.85000 1 1 2 8 m_XC_cal_potential 0.08700 4 2 3 15 m_ES_Vnonlocal_W 0.03500 8 3 4 13 m_ES_WF_in_Rspace(1) 0.03400 42 4 5 11 betar_dot_Psi 0.03300 12 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 16 evolve_WFs_in_subspace 0.01500 2 7 8 26 m_Force_term_drv_of_flmt 0.01500 1 8 9 4 m_PP_local_part 0.01300 1 9 10 10 modified_gram_schmidt 0.01100 4 10 11 12 energy_eigen_values 0.01100 4 11 12 22 m_CD_softpart 0.00700 1 12 13 25 m_CD_mix_pulay 0.00100 1 13 14 23 m_CD_hardpart 0.00100 1 14 15 28 m_Force_term_Elocal_and_Epc 0.00100 1 15 16 30 m_CD_wd_chgq 0.00100 1 16 <> ---- iteration(total, unitcell, ionic, elelctronic) = 7671 201 1 1 ---- TOTAL ENERGY FOR 7671 -TH ITER= -49.050930641658 edel = 0.295541D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.628529273787 HA= 215.384370766023 XC= -21.959126530256 LO= -510.600365376075 NL= 17.425931402581 EW= 199.069729822281 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 648, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 7671) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06300 24.23 6 1 2 17 decide_correction_vector 0.05700 21.92 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04100 15.77 54 3 4 20 prepare_Hloc_phi 0.03800 14.62 6 4 5 15 m_ES_Vnonlocal_W 0.03500 13.46 8 5 6 11 betar_dot_Psi 0.02500 9.62 10 6 7 8 m_XC_cal_potential 0.02300 8.85 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.77 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.62 6 9 10 22 m_CD_softpart 0.00800 3.08 1 10 Total cputime of ( 7671 )-th iteration 0.26000 / 1665.353 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7672 201 1 2 ---- TOTAL ENERGY FOR 7672 -TH ITER= -75.987596286644 edel = -0.269367D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.746534879825 HA= 292.764823699770 XC= -24.212370961639 LO= -597.085330967476 NL= 20.729592965385 EW= 199.069729822281 PC= 0.000000000000 EN= -0.000575724790 PHYSICALLY CORRECT ENERGY = -75.987308424249 ### Warning(4202): Number of <> = 19, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7673 201 1 3 ---- TOTAL ENERGY FOR 7673 -TH ITER= -77.801458838461 edel = -0.181386D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.662437761377 HA= 290.487158045402 XC= -24.375840556351 LO= -594.327866165157 NL= 19.682922253987 EW= 199.069729822281 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7674 201 1 4 ---- TOTAL ENERGY FOR 7674 -TH ITER= -78.219139139515 edel = -0.417680D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.216375973755 HA= 287.982302996927 XC= -24.277408791528 LO= -591.130373793065 NL= 18.920234652115 EW= 199.069729822281 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7675 201 1 5 ---- TOTAL ENERGY FOR 7675 -TH ITER= -78.449783374694 edel = -0.230644D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.311641910844 HA= 284.539341423326 XC= -23.954740714879 LO= -586.042473893718 NL= 17.626718077452 EW= 199.069729822281 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7676 201 1 6 ---- TOTAL ENERGY FOR 7676 -TH ITER= -78.473486148666 edel = -0.237028D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.326679125952 HA= 284.038835258499 XC= -23.957632872483 LO= -585.553618057514 NL= 17.602520574599 EW= 199.069729822281 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7677 201 1 7 ---- TOTAL ENERGY FOR 7677 -TH ITER= -78.517385108401 edel = -0.438990D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.310537489686 HA= 282.432414954491 XC= -23.951864666431 LO= -583.874525173637 NL= 17.496322465208 EW= 199.069729822281 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7678 201 1 8 ---- TOTAL ENERGY FOR 7678 -TH ITER= -78.531450973823 edel = -0.140659D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.271286643837 HA= 281.819504068765 XC= -23.937307331805 LO= -583.212641198517 NL= 17.457977021616 EW= 199.069729822281 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 189, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7679 201 1 9 ---- TOTAL ENERGY FOR 7679 -TH ITER= -78.577676907270 edel = -0.462259D-01 : SOLVER = SUBMAT + RMM3 KI= 30.171680354933 HA= 278.930203949328 XC= -23.899350998577 LO= -580.270075191426 NL= 17.420135156191 EW= 199.069729822281 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1163, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 7679) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03500 21.88 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02800 17.50 36 2 3 8 m_XC_cal_potential 0.02400 15.00 2 3 4 11 betar_dot_Psi 0.02200 13.75 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.38 2 5 6 10 modified_gram_schmidt 0.01400 8.75 2 6 7 22 m_CD_softpart 0.00700 4.38 1 7 8 12 energy_eigen_values 0.00600 3.75 2 8 9 25 m_CD_mix_pulay 0.00100 0.62 1 9 Total cputime of ( 7679 )-th iteration 0.16000 / 1667.338 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7680 201 1 10 ---- TOTAL ENERGY FOR 7680 -TH ITER= -78.590343577062 edel = -0.126667D-01 : SOLVER = SUBMAT + RMM3 KI= 30.119878279267 HA= 277.463646225077 XC= -23.880643995637 LO= -578.761710784717 NL= 17.398756876668 EW= 199.069729822281 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 177, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7681 201 1 11 ---- TOTAL ENERGY FOR 7681 -TH ITER= -78.590920862180 edel = -0.577285D-03 : SOLVER = SUBMAT + RMM3 KI= 30.135506080570 HA= 277.837486445729 XC= -23.886286465476 LO= -579.156345447475 NL= 17.408988702192 EW= 199.069729822281 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2300, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7682 201 1 12 ---- TOTAL ENERGY FOR 7682 -TH ITER= -78.590524869559 edel = 0.395993D-03 : SOLVER = SUBMAT + RMM3 KI= 30.148016908469 HA= 277.363622404733 XC= -23.889842017538 LO= -578.698941338634 NL= 17.416889351130 EW= 199.069729822281 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3160, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7683 201 1 13 ---- TOTAL ENERGY FOR 7683 -TH ITER= -78.599978428310 edel = -0.945356D-02 : SOLVER = SUBMAT + RMM3 KI= 30.117327269088 HA= 276.250171989737 XC= -23.877886810410 LO= -577.567243366773 NL= 17.407922667767 EW= 199.069729822281 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4187, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7684 201 1 14 ---- TOTAL ENERGY FOR 7684 -TH ITER= -78.603974684636 edel = -0.399626D-02 : SOLVER = SUBMAT + RMM3 KI= 30.070432512884 HA= 274.848565516535 XC= -23.858692163172 LO= -576.121329875647 NL= 17.387319502482 EW= 199.069729822281 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4034, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7685 201 1 15 ---- TOTAL ENERGY FOR 7685 -TH ITER= -78.604199480452 edel = -0.224796D-03 : SOLVER = SUBMAT + RMM3 KI= 30.043642030170 HA= 274.391060228099 XC= -23.849343719493 LO= -575.626568529543 NL= 17.367280688034 EW= 199.069729822281 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2354, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7686 201 1 16 ---- TOTAL ENERGY FOR 7686 -TH ITER= -78.604890587882 edel = -0.691107D-03 : SOLVER = SUBMAT + RMM3 KI= 30.041863562673 HA= 274.737352528596 XC= -23.848643625767 LO= -575.973102096649 NL= 17.367909220984 EW= 199.069729822281 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1481, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 7686) >> no id subroutine name time(sec) r(%) count no(2) 1 8 m_XC_cal_potential 0.03600 20.69 2 1 2 15 m_ES_Vnonlocal_W 0.03300 18.97 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 16.09 36 3 4 11 betar_dot_Psi 0.02400 13.79 10 4 5 16 evolve_WFs_in_subspace 0.01500 8.62 2 5 6 10 modified_gram_schmidt 0.01400 8.05 2 6 7 22 m_CD_softpart 0.00800 4.60 1 7 8 12 energy_eigen_values 0.00400 2.30 2 8 9 23 m_CD_hardpart 0.00100 0.57 1 9 10 25 m_CD_mix_pulay 0.00100 0.57 1 10 Total cputime of ( 7686 )-th iteration 0.17400 / 1668.477 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7687 201 1 17 ---- TOTAL ENERGY FOR 7687 -TH ITER= -78.604935052155 edel = -0.444643D-04 : SOLVER = SUBMAT + RMM3 KI= 30.041072377719 HA= 274.803482047608 XC= -23.848741224985 LO= -576.039832114546 NL= 17.369354039768 EW= 199.069729822281 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 7687) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03400 20.99 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02700 16.67 36 2 3 11 betar_dot_Psi 0.02400 14.81 10 3 4 8 m_XC_cal_potential 0.02300 14.20 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.26 2 5 6 10 modified_gram_schmidt 0.01300 8.02 2 6 7 22 m_CD_softpart 0.00700 4.32 1 7 8 12 energy_eigen_values 0.00400 2.47 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 10 25 m_CD_mix_pulay 0.00100 0.62 1 10 Total cputime of ( 7687 )-th iteration 0.16200 / 1668.638 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7688 201 1 18 ---- TOTAL ENERGY FOR 7688 -TH ITER= -78.604954828730 edel = -0.197766D-04 : SOLVER = SUBMAT + RMM3 KI= 30.046379136325 HA= 275.063920899534 XC= -23.851011433557 LO= -576.306098596923 NL= 17.372125343610 EW= 199.069729822281 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7689 201 1 19 ---- TOTAL ENERGY FOR 7689 -TH ITER= -78.604966427615 edel = -0.115989D-04 : SOLVER = SUBMAT + RMM3 KI= 30.045515285160 HA= 275.052633140388 XC= -23.850594142486 LO= -576.294131007354 NL= 17.371880474395 EW= 199.069729822281 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7690 201 1 20 ---- TOTAL ENERGY FOR 7690 -TH ITER= -78.605021219229 edel = -0.547916D-04 : SOLVER = SUBMAT + RMM3 KI= 30.043913079890 HA= 274.958476037162 XC= -23.849872006422 LO= -576.199239894717 NL= 17.371971742577 EW= 199.069729822281 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7691 201 1 21 ---- TOTAL ENERGY FOR 7691 -TH ITER= -78.605035709744 edel = -0.144905D-04 : SOLVER = SUBMAT + RMM3 KI= 30.042388508709 HA= 274.895397968054 XC= -23.849246676526 LO= -576.134463751665 NL= 17.371158419404 EW= 199.069729822281 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7692 201 1 22 ---- TOTAL ENERGY FOR 7692 -TH ITER= -78.605038071123 edel = -0.236138D-05 : SOLVER = SUBMAT + RMM3 KI= 30.041997689580 HA= 274.855925102351 XC= -23.849089613145 LO= -576.094756877952 NL= 17.371155805761 EW= 199.069729822281 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7693 201 1 23 ---- TOTAL ENERGY FOR 7693 -TH ITER= -78.605037906790 edel = 0.164334D-06 : SOLVER = SUBMAT + RMM3 KI= 30.041670560352 HA= 274.842653514699 XC= -23.848957380618 LO= -576.081074899123 NL= 17.370940475620 EW= 199.069729822281 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7694 201 1 24 ---- TOTAL ENERGY FOR 7694 -TH ITER= -78.605038506091 edel = -0.599302D-06 : SOLVER = SUBMAT + RMM3 KI= 30.041754263853 HA= 274.849314019792 XC= -23.848997056848 LO= -576.087841910682 NL= 17.371002355512 EW= 199.069729822281 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7695 201 1 25 ---- TOTAL ENERGY FOR 7695 -TH ITER= -78.605038703180 edel = -0.197089D-06 : SOLVER = SUBMAT + RMM3 KI= 30.041728203413 HA= 274.850991258850 XC= -23.848989601616 LO= -576.089489313992 NL= 17.370990927885 EW= 199.069729822281 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7696 201 1 26 ---- TOTAL ENERGY FOR 7696 -TH ITER= -78.605038991146 edel = -0.287966D-06 : SOLVER = SUBMAT + RMM3 KI= 30.041974191830 HA= 274.865944535842 XC= -23.849087526986 LO= -576.104713831472 NL= 17.371113817359 EW= 199.069729822281 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7697 201 1 27 ---- TOTAL ENERGY FOR 7697 -TH ITER= -78.605039007315 edel = -0.161690D-07 : SOLVER = SUBMAT + RMM3 KI= 30.041978351594 HA= 274.866518787513 XC= -23.849087476796 LO= -576.105283335139 NL= 17.371104843232 EW= 199.069729822281 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7698 201 1 28 ---- TOTAL ENERGY FOR 7698 -TH ITER= -78.605039039157 edel = -0.318425D-07 : SOLVER = SUBMAT + RMM3 KI= 30.041952951559 HA= 274.864247119220 XC= -23.849077354485 LO= -576.102980120975 NL= 17.371088543243 EW= 199.069729822281 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7699 201 1 29 ---- TOTAL ENERGY FOR 7699 -TH ITER= -78.605039057464 edel = -0.183069D-07 : SOLVER = SUBMAT + RMM3 KI= 30.041915775269 HA= 274.863346224947 XC= -23.849062862529 LO= -576.102041890972 NL= 17.371073873539 EW= 199.069729822281 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7700 201 1 30 ---- TOTAL ENERGY FOR 7700 -TH ITER= -78.605039062659 edel = -0.519482D-08 : SOLVER = SUBMAT + RMM3 KI= 30.041889625444 HA= 274.862013890091 XC= -23.849052981693 LO= -576.100684352473 NL= 17.371064933691 EW= 199.069729822281 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7701 201 1 31 ---- TOTAL ENERGY FOR 7701 -TH ITER= -78.605039072323 edel = -0.966411D-08 : SOLVER = SUBMAT + RMM3 KI= 30.041912185744 HA= 274.863040506525 XC= -23.849062066260 LO= -576.101740183332 NL= 17.371080662719 EW= 199.069729822281 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7702 201 1 32 ---- TOTAL ENERGY FOR 7702 -TH ITER= -78.605039080239 edel = -0.791563D-08 : SOLVER = SUBMAT + RMM3 KI= 30.041904231869 HA= 274.862826023148 XC= -23.849058992038 LO= -576.101517562202 NL= 17.371077396703 EW= 199.069729822281 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7703 201 1 33 ---- TOTAL ENERGY FOR 7703 -TH ITER= -78.605039080786 edel = -0.547075D-09 : SOLVER = SUBMAT + RMM3 KI= 30.041898717867 HA= 274.862601731575 XC= -23.849056830079 LO= -576.101288245546 NL= 17.371075723116 EW= 199.069729822281 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.5471D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.997222818441D-03 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 7703 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.313407 5.386475 12.043377 0.000054 0.000000 0.000996 0.000997 !forc 2 11 9.898451 1.795492 33.349425 -0.000054 0.000000 -0.000996 0.000997 !forc 3 2 8.434291 5.386475 10.629102 -0.000110 0.000000 0.000791 0.000798 !forc 4 12 5.777567 1.795492 34.763700 0.000110 0.000000 -0.000791 0.000798 !forc 5 3 3.823470 1.795492 9.300414 0.000006 0.000000 0.000692 0.000692 !forc 6 13 10.388388 5.386475 36.092388 -0.000006 0.000000 -0.000692 0.000692 !forc 7 4 10.505146 1.795492 9.128679 -0.000026 0.000000 0.000672 0.000673 !forc 8 14 3.706712 5.386475 36.264123 0.000026 0.000000 -0.000672 0.000673 !forc 9 5 0.064370 1.795492 6.858088 -0.000007 0.000000 0.000613 0.000613 !forc 10 15 -0.135152 5.386475 38.555669 0.000007 0.000000 -0.000613 0.000613 STRESS TENSOR KI 0.0042640703 -0.0000000000 0.0000092575 -0.0000000000 0.0042929220 -0.0000000000 0.0000092575 -0.0000000000 0.0043409111 STRESS TENSOR G1 -0.0004237938 0.0000000000 -0.0000045416 0.0000000000 -0.0004221183 -0.0000000000 -0.0000045416 -0.0000000000 -0.0004338482 STRESS TENSOR G2 0.0003003394 -0.0000000000 0.0000030109 -0.0000000000 0.0003002508 0.0000000000 0.0000030109 0.0000000000 0.0003063880 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014449907 0.0000000000 0.0000000000 0.0000000000 -0.0014449907 -0.0000000000 0.0000000000 -0.0000000000 -0.0014449907 STRESS TENSOR XC -0.0015684452 0.0000000000 -0.0000015307 0.0000000000 -0.0015668581 -0.0000000000 -0.0000015307 -0.0000000000 -0.0015724509 STRESS TENSOR LO -0.1191693188 0.0000000000 0.0010536845 0.0000000000 -0.1211658274 -0.0000000000 0.0010536845 -0.0000000000 0.1147445478 STRESS TENSOR HA 0.0574654807 -0.0000000000 -0.0003434236 -0.0000000000 0.0582967242 0.0000000000 -0.0003434236 0.0000000000 -0.0567587422 STRESS TENSOR NL 0.0052285139 -0.0000000000 -0.0000530200 -0.0000000000 0.0052345438 -0.0000000000 -0.0000530200 -0.0000000000 0.0051987792 STRESS TENSOR EW 0.0537728002 -0.0000000000 -0.0006650396 -0.0000000000 0.0549159531 0.0000000000 -0.0006650396 0.0000000000 -0.0659554000 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000068989 -0.0000000000 -0.0000000720 -0.0000000000 0.0000074575 0.0000000000 -0.0000000720 0.0000000000 -0.0000023550 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000068989 -0.0000000000 -0.0000000720 -0.0000000000 0.0000074575 0.0000000000 -0.0000000720 0.0000000000 -0.0000023550 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.31340691 5.38647468 12.04337677 0.3033184 0.7500000 0.2653322 !ion 2 8.43429071 5.38647468 10.62910194 0.5916887 0.7500000 0.2343233 !ion 3 3.82347036 1.79549156 9.30041389 0.2687161 0.2500000 0.2049169 !ion 4 10.50514570 1.79549156 9.12867942 0.7365164 0.2500000 0.2013512 !ion 5 0.06437043 1.79549156 6.85808777 0.0052553 0.2500000 0.1510159 !ion 6 7.01098075 1.79549156 6.18329781 0.4915502 0.2500000 0.1363815 !ion 7 0.00023190 5.38647468 4.20239807 0.0004748 0.7500000 0.0925360 !ion 8 7.15550816 5.38647468 3.60141879 0.5013876 0.7500000 0.0795337 !ion 9 3.38301417 5.38647468 1.29754952 0.2370041 0.7500000 0.0286811 !ion 10 10.91174539 5.38647468 1.28395263 0.7641285 0.7500000 0.0286249 !ion 11 9.89845097 1.79549156 33.34942536 0.6966816 0.2500000 0.7346678 !ion 12 5.77756717 1.79549156 34.76370019 0.4083113 0.2500000 0.7656767 !ion 13 10.38838752 5.38647468 36.09238824 0.7312839 0.7500000 0.7950831 !ion 14 3.70671219 5.38647468 36.26412270 0.2634836 0.7500000 0.7986488 !ion 15 -0.13515157 5.38647468 38.55566876 -0.0052553 0.7500000 0.8489841 !ion 16 7.20087713 5.38647468 39.20950432 0.5084498 0.7500000 0.8636185 !ion 17 -0.07101304 1.79549156 41.21135846 -0.0004748 0.2500000 0.9074640 !ion 18 7.05634972 1.79549156 41.79138334 0.4986124 0.2500000 0.9204663 !ion 19 10.82884372 1.79549156 44.09525261 0.7629959 0.2500000 0.9713189 !ion 20 3.30011249 1.79549156 44.10884950 0.2358715 0.2500000 0.9713751 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05716217 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.008272 0.019415 0.026380 0.073618 0.084920 0.101354 ik = 2 0.032283 0.045346 0.051988 0.101779 0.103190 0.133005 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07400 3 1 2 15 m_ES_Vnonlocal_W 0.03400 8 2 3 11 betar_dot_Psi 0.02600 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02400 36 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01500 2 6 7 10 modified_gram_schmidt 0.01300 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00400 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 23 m_CD_hardpart 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303318 0.750000 0.265332 4.3134 5.3865 12.0434 1 1 1 !** 2 0.591689 0.750000 0.234323 8.4343 5.3865 10.6291 1 1 1 !** 3 0.268716 0.250000 0.204917 3.8235 1.7955 9.3004 1 1 1 !** 4 0.736516 0.250000 0.201351 10.5051 1.7955 9.1287 1 1 1 !** 5 0.005255 0.250000 0.151016 0.0644 1.7955 6.8581 1 1 1 !** 6 0.491550 0.250000 0.136382 7.0110 1.7955 6.1833 1 1 1 !** 7 0.000475 0.750000 0.092536 0.0002 5.3865 4.2024 1 1 1 !** 8 0.501388 0.750000 0.079534 7.1555 5.3865 3.6014 1 1 1 !** 9 0.237004 0.750000 0.028681 3.3830 5.3865 1.2975 1 1 1 !** 10 0.764128 0.750000 0.028625 10.9117 5.3865 1.2840 1 1 1 !** 11 0.696682 0.250000 0.734668 9.8985 1.7955 33.3494 1 1 1 !** 12 0.408311 0.250000 0.765677 5.7776 1.7955 34.7637 1 1 1 !** 13 0.731284 0.750000 0.795083 10.3884 5.3865 36.0924 1 1 1 !** 14 0.263484 0.750000 0.798649 3.7067 5.3865 36.2641 1 1 1 !** 15 -0.005255 0.750000 0.848984 -0.1352 5.3865 38.5557 1 1 1 !** 16 0.508450 0.750000 0.863618 7.2009 5.3865 39.2095 1 1 1 !** 17 -0.000475 0.250000 0.907464 -0.0710 1.7955 41.2114 1 1 1 !** 18 0.498612 0.250000 0.920466 7.0563 1.7955 41.7914 1 1 1 !** 19 0.762996 0.250000 0.971319 10.8288 1.7955 44.0953 1 1 1 !** 20 0.235872 0.250000 0.971375 3.3001 1.7955 44.1088 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2826390252 -0.0000000000 -0.0209544033 b_vector -0.0000000000 7.1819662423 -0.0000000000 c_vector -0.0707811391 0.0000000000 45.4137565325 -- stress tensor obtained from iteration_unit_cell 201 -- -0.0000068989 -0.0000000000 -0.0000000720 -0.0000000000 0.0000074575 0.0000000000 -0.0000000720 0.0000000000 -0.0000023550 -- current cps and pos -- 4.3134069137 5.3864746818 12.0433767722 0.3033184149 0.7500000000 0.2653322154 8.4342907131 5.3864746818 10.6291019369 0.5916887185 0.7500000000 0.2343232807 3.8234703613 1.7954915606 9.3004138913 0.2687160688 0.2500000000 0.2049168663 10.5051456986 1.7954915606 9.1286794245 0.7365163780 0.2500000000 0.2013511628 0.0643704310 1.7954915606 6.8580877679 0.0052552967 0.2500000000 0.1510158686 7.0109807543 1.7954915606 6.1832978129 0.4915501948 0.2500000000 0.1363815378 0.0002318981 5.3864746818 4.2023980744 0.0004748214 0.7500000000 0.0925360143 7.1555081639 5.3864746818 3.6014187856 0.5013875684 0.7500000000 0.0795337215 3.3830141679 5.3864746818 1.2975495162 0.2370041168 0.7500000000 0.0286810847 10.9117453933 5.3864746818 1.2839526263 0.7641284974 0.7500000000 0.0286249054 9.8984509724 1.7954915606 33.3494253571 0.6966815851 0.2500000000 0.7346677846 5.7775671730 1.7954915606 34.7637001923 0.4083112815 0.2500000000 0.7656767193 10.3883875249 5.3864746818 36.0923882380 0.7312839312 0.7500000000 0.7950831337 3.7067121875 5.3864746818 36.2641227047 0.2634836220 0.7500000000 0.7986488372 -0.1351515701 5.3864746818 38.5556687646 -0.0052552967 0.7500000000 0.8489841314 7.2008771318 5.3864746818 39.2095043163 0.5084498052 0.7500000000 0.8636184622 -0.0710130372 1.7954915606 41.2113584581 -0.0004748214 0.2500000000 0.9074639857 7.0563497222 1.7954915606 41.7913833437 0.4986124316 0.2500000000 0.9204662785 10.8288437182 1.7954915606 44.0952526131 0.7629958832 0.2500000000 0.9713189153 3.3001124928 1.7954915606 44.1088495030 0.2358715026 0.2500000000 0.9713750946 -- max. stress : 0.0000074575 -- -- force acting on the unit cell -- a_vector -0.0000985334 -0.0000000000 -0.0000009788 b_vector 0.0000000000 0.0000535595 0.0000000000 c_vector -0.0000027807 0.0000000000 -0.0001069432 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0013255368 -0.0000000000 0.0001005678 b_vector -0.0000000000 -0.0006772179 0.0000000000 c_vector 0.0003012572 -0.0000000000 -0.0081389672 max: 0.0081389672 -- new lattice -- a_vector 14.2839645620 -0.0000000000 -0.0208538355 b_vector -0.0000000000 7.1812890244 -0.0000000000 c_vector -0.0704798819 0.0000000000 45.4056175654 -- new cps and pos -- 4.3138889067 5.3859667683 12.0412477460 0.3033184149 0.7500000000 0.2653322154 8.4351456099 5.3859667683 10.6272542923 0.5916887185 0.7500000000 0.2343232807 3.8238882870 1.7953222561 9.2987731038 0.2687160688 0.2500000000 0.2049168663 10.5061826367 1.7953222561 9.1271147039 0.7365163780 0.2500000000 0.2013511628 0.0644228917 1.7953222561 6.8568591833 0.0052552967 0.2500000000 0.1510158686 7.0116734081 1.7953222561 6.1822372422 0.4915501948 0.2500000000 0.1363815378 0.0002604047 5.3859667683 4.2016449746 0.0004748214 0.7500000000 0.0925360143 7.1561967317 5.3859667683 3.6008218867 0.5013875684 0.7500000000 0.0795337215 3.3833369660 5.3859667683 1.2973399167 0.2370041168 0.7500000000 0.0286810847 10.9127668972 5.3859667683 1.2837964959 0.7641284974 0.7500000000 0.0286249054 9.8995957734 1.7953222561 33.3435159839 0.6966815851 0.2500000000 0.7346677846 5.7783390703 1.7953222561 34.7575094376 0.4083112815 0.2500000000 0.7656767193 10.3895963931 5.3859667683 36.0859906261 0.7312839312 0.7500000000 0.7950831337 3.7073020434 5.3859667683 36.2576490260 0.2634836220 0.7500000000 0.7986488372 -0.1349027736 5.3859667683 38.5487583821 -0.0052552967 0.7500000000 0.8489841314 7.2018112720 5.3859667683 39.2025264877 0.5084498052 0.7500000000 0.8636184622 -0.0707402866 1.7953222561 41.2039725908 -0.0004748214 0.2500000000 0.9074639857 7.0572879484 1.7953222561 41.7839418432 0.4986124316 0.2500000000 0.9204662785 10.8301477142 1.7953222561 44.0874238132 0.7629958832 0.2500000000 0.9713189153 3.3007177829 1.7953222561 44.1009672340 0.2358715026 0.2500000000 0.9713750946 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4399 0.0000 0.0002 14.2840 -0.0000 -0.0705 0.0000 0.8749 0.0000 -0.0000 7.1813 0.0000 0.0007 -0.0000 0.1384 -0.0209 -0.0000 45.4056 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.28398 a2= 7.18129 a3= 45.40567 a.u. a = 90.00000 b = 90.17258 g = 90.00000 deg. axis angle 19.33499 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4399 0.0000 0.0002 14.2840 -0.0000 -0.0705 0.0000 0.8749 0.0000 -0.0000 7.1813 0.0000 0.0007 -0.0000 0.1384 -0.0209 -0.0000 45.4056 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.313888907 5.385966768 12.041247746 0.000000000 2 8.435145610 5.385966768 10.627254292 0.000000000 3 3.823888287 1.795322256 9.298773104 0.000000000 4 10.506182637 1.795322256 9.127114704 0.000000000 5 0.064422892 1.795322256 6.856859183 0.000000000 6 7.011673408 1.795322256 6.182237242 0.000000000 7 0.000260405 5.385966768 4.201644975 0.000000000 8 7.156196732 5.385966768 3.600821887 0.000000000 9 3.383336966 5.385966768 1.297339917 0.000000000 10 10.912766897 5.385966768 1.283796496 0.000000000 11 9.899595773 1.795322256 33.343515984 0.000000000 12 5.778339070 1.795322256 34.757509438 0.000000000 13 10.389596393 5.385966768 36.085990626 0.000000000 14 3.707302043 5.385966768 36.257649026 0.000000000 15 -0.134902774 5.385966768 38.548758382 0.000000000 16 7.201811272 5.385966768 39.202526488 0.000000000 17 -0.070740287 1.795322256 41.203972591 0.000000000 18 7.057287948 1.795322256 41.783941843 0.000000000 19 10.830147714 1.795322256 44.087423813 0.000000000 20 3.300717783 1.795322256 44.100967234 0.000000000 === Symmetrized internal coordinates === 1 0.303318415 0.750000000 0.265332215 2 0.591688719 0.750000000 0.234323281 3 0.268716069 0.250000000 0.204916866 4 0.736516378 0.250000000 0.201351163 5 0.005255297 0.250000000 0.151015869 6 0.491550195 0.250000000 0.136381538 7 0.000474821 0.750000000 0.092536014 8 0.501387568 0.750000000 0.079533721 9 0.237004117 0.750000000 0.028681085 10 0.764128497 0.750000000 0.028624905 11 0.696681585 0.250000000 0.734667785 12 0.408311281 0.250000000 0.765676719 13 0.731283931 0.750000000 0.795083134 14 0.263483622 0.750000000 0.798648837 15 -0.005255297 0.750000000 0.848984131 16 0.508449805 0.750000000 0.863618462 17 -0.000474821 0.250000000 0.907463986 18 0.498612432 0.250000000 0.920466279 19 0.762995883 0.250000000 0.971318915 20 0.235871503 0.250000000 0.971375095 === Lattice parameters === a ,b ,c = 14.28397978 7.18128902 45.40567227 Bohr alpha,beta,gamma = 90.00000000 90.17258481 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 3.5906 0.0000 1.0000 0.0000 0.5000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 3.5906 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 58 KNXP,KNYP,KNZP = 19 10 58 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 58 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5047 40271 40271 !pwBS kgp_reduced = 40271 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40271 !kgp = 40271 !kgp_reduced = 40271 !|| ista_kngp, iend_kngp = 1, 2014, mp_kngp = 2014, kngp = 40271 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 783 n_rGpv = 19 10 58 mmdim = 38 20 116 !pwBS: g_list size = 38 20 116 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 180177600 191826624 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 145768320 180169088 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1099 -0.3281 0.0690 -0.2500 -0.3750 0.5000 0.5000 2 -0.1099 -0.1094 0.0690 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5056 5056 6219 !# JJT(=sum(iba)) = 10060 MEAN GRV = 3.99982753 !# pwbs kg_gamma = 0 ! iba( 1) = 5004, nbase( 5004, 1) = 6219 ! iba( 2) = 5056, nbase( 5056, 2) = 5709 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2014, mp_kgpm = 2014, kgpm = 40271 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5004 <> !|| ik = 2 iba( 2) = 5056 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002049981799 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2049981799D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40271 newldg = 13359 Ewald sum = 0.199015584649D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.84900 1 1 2 8 m_XC_cal_potential 0.08600 4 2 3 15 m_ES_Vnonlocal_W 0.03400 8 3 4 11 betar_dot_Psi 0.03200 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03000 42 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 16 evolve_WFs_in_subspace 0.01500 2 8 9 10 modified_gram_schmidt 0.01500 4 9 10 4 m_PP_local_part 0.01300 1 10 11 12 energy_eigen_values 0.01000 4 11 12 22 m_CD_softpart 0.00700 1 12 13 25 m_CD_mix_pulay 0.00100 1 13 14 23 m_CD_hardpart 0.00100 1 14 15 30 m_CD_wd_chgq 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 7704 202 1 1 ---- TOTAL ENERGY FOR 7704 -TH ITER= -49.024428167974 edel = 0.295806D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.610652451523 HA= 212.170061517148 XC= -21.983632487184 LO= -507.477729404312 NL= 17.640636693490 EW= 199.015584649098 PC= 0.000000000000 EN= -0.000001587736 PHYSICALLY CORRECT ENERGY = -49.024427374105 ### Warning(4202): Number of <> = 364, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 7704) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06100 23.46 6 1 2 17 decide_correction_vector 0.05500 21.15 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 16.92 54 3 4 15 m_ES_Vnonlocal_W 0.04000 15.38 8 4 5 20 prepare_Hloc_phi 0.03800 14.62 6 5 6 11 betar_dot_Psi 0.02900 11.15 10 6 7 8 m_XC_cal_potential 0.02400 9.23 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.00 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.69 6 9 10 22 m_CD_softpart 0.00700 2.69 1 10 Total cputime of ( 7704 )-th iteration 0.26000 / 1672.551 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7705 202 1 2 ---- TOTAL ENERGY FOR 7705 -TH ITER= -75.916617057789 edel = -0.268922D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.780854594093 HA= 296.529660875857 XC= -24.299249587147 LO= -600.576055850594 NL= 20.632588260904 EW= 199.015584649098 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7706 202 1 3 ---- TOTAL ENERGY FOR 7706 -TH ITER= -77.686672066460 edel = -0.177006D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.724155705114 HA= 293.070227619880 XC= -24.398754526942 LO= -596.757257605196 NL= 19.659372091586 EW= 199.015584649098 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7707 202 1 4 ---- TOTAL ENERGY FOR 7707 -TH ITER= -78.192289027960 edel = -0.505617D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.228723585236 HA= 288.689735605973 XC= -24.278538736703 LO= -591.753883273011 NL= 18.906089141447 EW= 199.015584649098 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7708 202 1 5 ---- TOTAL ENERGY FOR 7708 -TH ITER= -78.438953726259 edel = -0.246665D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.353312150824 HA= 284.792529295376 XC= -23.968143672511 LO= -586.292517195846 NL= 17.660281046800 EW= 199.015584649098 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 7708) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.07400 26.81 6 1 2 17 decide_correction_vector 0.05800 21.01 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04500 16.30 54 3 4 15 m_ES_Vnonlocal_W 0.04100 14.86 8 4 5 20 prepare_Hloc_phi 0.03800 13.77 6 5 6 11 betar_dot_Psi 0.02800 10.14 10 6 7 8 m_XC_cal_potential 0.02400 8.70 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.07 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01000 3.62 6 9 10 22 m_CD_softpart 0.00700 2.54 1 10 Total cputime of ( 7708 )-th iteration 0.27600 / 1673.610 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7709 202 1 6 ---- TOTAL ENERGY FOR 7709 -TH ITER= -78.470783839708 edel = -0.318301D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.321208713806 HA= 284.029983709711 XC= -23.955267090609 LO= -585.473279098428 NL= 17.590985276714 EW= 199.015584649098 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7710 202 1 7 ---- TOTAL ENERGY FOR 7710 -TH ITER= -78.519565343722 edel = -0.487815D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.319724902253 HA= 282.232304947347 XC= -23.955230734880 LO= -583.637056781483 NL= 17.505107673943 EW= 199.015584649098 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 7710) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06000 22.99 6 1 2 17 decide_correction_vector 0.05400 20.69 6 2 3 15 m_ES_Vnonlocal_W 0.04300 16.48 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04200 16.09 54 4 5 20 prepare_Hloc_phi 0.03900 14.94 6 5 6 11 betar_dot_Psi 0.02700 10.34 10 6 7 8 m_XC_cal_potential 0.02400 9.20 2 7 8 16 evolve_WFs_in_subspace 0.01300 4.98 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00800 3.07 6 9 10 22 m_CD_softpart 0.00700 2.68 1 10 Total cputime of ( 7710 )-th iteration 0.26100 / 1674.143 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7711 202 1 8 ---- TOTAL ENERGY FOR 7711 -TH ITER= -78.535671367513 edel = -0.161060D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.268574113678 HA= 281.536231686663 XC= -23.936455665763 LO= -582.874020741890 NL= 17.454414590701 EW= 199.015584649098 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 491, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7712 202 1 9 ---- TOTAL ENERGY FOR 7712 -TH ITER= -78.581207716034 edel = -0.455363D-01 : SOLVER = SUBMAT + RMM3 KI= 30.161032728982 HA= 278.541063561896 XC= -23.895907182878 LO= -579.813699726897 NL= 17.410718253765 EW= 199.015584649098 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1155, (node 0) = 0 << CPU Time Consumption -- TOP 8 Subroutines ( 7712) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.32 8 1 2 11 betar_dot_Psi 0.02900 18.35 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 17.09 36 3 4 8 m_XC_cal_potential 0.02400 15.19 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.23 2 5 6 22 m_CD_softpart 0.00600 3.80 1 6 7 10 modified_gram_schmidt 0.00400 2.53 2 7 8 12 energy_eigen_values 0.00400 2.53 2 8 Total cputime of ( 7712 )-th iteration 0.15800 / 1674.562 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7713 202 1 10 ---- TOTAL ENERGY FOR 7713 -TH ITER= -78.590615086777 edel = -0.940737D-02 : SOLVER = SUBMAT + RMM3 KI= 30.118895072197 HA= 277.384163979931 XC= -23.880641243250 LO= -578.624508493752 NL= 17.395890948999 EW= 199.015584649098 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 102, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7714 202 1 11 ---- TOTAL ENERGY FOR 7714 -TH ITER= -78.589641510372 edel = 0.973576D-03 : SOLVER = SUBMAT + RMM3 KI= 30.138327798735 HA= 277.900750426360 XC= -23.887667395053 LO= -579.166065614975 NL= 17.409428625464 EW= 199.015584649098 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2017, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7715 202 1 12 ---- TOTAL ENERGY FOR 7715 -TH ITER= -78.588318267408 edel = 0.132324D-02 : SOLVER = SUBMAT + RMM3 KI= 30.154627210284 HA= 277.654140242420 XC= -23.892600774500 LO= -578.942904351618 NL= 17.422834756908 EW= 199.015584649098 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3140, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7716 202 1 13 ---- TOTAL ENERGY FOR 7716 -TH ITER= -78.599228447218 edel = -0.109102D-01 : SOLVER = SUBMAT + RMM3 KI= 30.120654307837 HA= 276.401461085359 XC= -23.879181084419 LO= -577.667952902398 NL= 17.410205497306 EW= 199.015584649098 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4280, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7717 202 1 14 ---- TOTAL ENERGY FOR 7717 -TH ITER= -78.604121672595 edel = -0.489323D-02 : SOLVER = SUBMAT + RMM3 KI= 30.069891843601 HA= 274.788465244856 XC= -23.858753174996 LO= -576.003909622902 NL= 17.384599387748 EW= 199.015584649098 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3785, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7718 202 1 15 ---- TOTAL ENERGY FOR 7718 -TH ITER= -78.604145777459 edel = -0.241049D-04 : SOLVER = SUBMAT + RMM3 KI= 30.035615077661 HA= 274.257296051120 XC= -23.846138908175 LO= -575.424374065169 NL= 17.357871418006 EW= 199.015584649098 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2301, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7719 202 1 16 ---- TOTAL ENERGY FOR 7719 -TH ITER= -78.604295120480 edel = -0.149343D-03 : SOLVER = SUBMAT + RMM3 KI= 30.034955306024 HA= 274.405252982861 XC= -23.846273328614 LO= -575.579671652069 NL= 17.365856922219 EW= 199.015584649098 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 281, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7720 202 1 17 ---- TOTAL ENERGY FOR 7720 -TH ITER= -78.604980517005 edel = -0.685397D-03 : SOLVER = SUBMAT + RMM3 KI= 30.043652418281 HA= 274.763703200993 XC= -23.850024875028 LO= -575.948016491456 NL= 17.370120581107 EW= 199.015584649098 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7721 202 1 18 ---- TOTAL ENERGY FOR 7721 -TH ITER= -78.604898165731 edel = 0.823513D-04 : SOLVER = SUBMAT + RMM3 KI= 30.050685728481 HA= 275.037758239493 XC= -23.852803606993 LO= -576.230533525724 NL= 17.374410349914 EW= 199.015584649098 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7722 202 1 19 ---- TOTAL ENERGY FOR 7722 -TH ITER= -78.604980210823 edel = -0.820451D-04 : SOLVER = SUBMAT + RMM3 KI= 30.047187077084 HA= 274.950338509898 XC= -23.851239748169 LO= -576.139439123769 NL= 17.372588425035 EW= 199.015584649098 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7723 202 1 20 ---- TOTAL ENERGY FOR 7723 -TH ITER= -78.605007351314 edel = -0.271405D-04 : SOLVER = SUBMAT + RMM3 KI= 30.046622784498 HA= 274.901377784014 XC= -23.850967341919 LO= -576.090447365201 NL= 17.372822138197 EW= 199.015584649098 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7724 202 1 21 ---- TOTAL ENERGY FOR 7724 -TH ITER= -78.605022466516 edel = -0.151152D-04 : SOLVER = SUBMAT + RMM3 KI= 30.045119642439 HA= 274.848973081214 XC= -23.850362844382 LO= -576.036253374215 NL= 17.371916379330 EW= 199.015584649098 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7725 202 1 22 ---- TOTAL ENERGY FOR 7725 -TH ITER= -78.605026493454 edel = -0.402694D-05 : SOLVER = SUBMAT + RMM3 KI= 30.043944098430 HA= 274.804997912214 XC= -23.849891457529 LO= -575.991127134215 NL= 17.371465438547 EW= 199.015584649098 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7726 202 1 23 ---- TOTAL ENERGY FOR 7726 -TH ITER= -78.605026759093 edel = -0.265639D-06 : SOLVER = SUBMAT + RMM3 KI= 30.043729481948 HA= 274.798216101132 XC= -23.849809019195 LO= -575.984134225870 NL= 17.371386253794 EW= 199.015584649098 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7727 202 1 24 ---- TOTAL ENERGY FOR 7727 -TH ITER= -78.605027077023 edel = -0.317930D-06 : SOLVER = SUBMAT + RMM3 KI= 30.043776285356 HA= 274.799107471873 XC= -23.849831301906 LO= -575.985058019537 NL= 17.371393838094 EW= 199.015584649098 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7728 202 1 25 ---- TOTAL ENERGY FOR 7728 -TH ITER= -78.605027277102 edel = -0.200079D-06 : SOLVER = SUBMAT + RMM3 KI= 30.043778870646 HA= 274.799069284694 XC= -23.849830508491 LO= -575.985030886913 NL= 17.371401313865 EW= 199.015584649098 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7729 202 1 26 ---- TOTAL ENERGY FOR 7729 -TH ITER= -78.605027638514 edel = -0.361411D-06 : SOLVER = SUBMAT + RMM3 KI= 30.044117236230 HA= 274.812413184374 XC= -23.849964451109 LO= -575.998733535701 NL= 17.371555278594 EW= 199.015584649098 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7730 202 1 27 ---- TOTAL ENERGY FOR 7730 -TH ITER= -78.605027690228 edel = -0.517142D-07 : SOLVER = SUBMAT + RMM3 KI= 30.044101598552 HA= 274.811761698897 XC= -23.849958133986 LO= -575.998053941087 NL= 17.371536438298 EW= 199.015584649098 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7731 202 1 28 ---- TOTAL ENERGY FOR 7731 -TH ITER= -78.605027721289 edel = -0.310608D-07 : SOLVER = SUBMAT + RMM3 KI= 30.044027534231 HA= 274.809350029819 XC= -23.849929342874 LO= -575.995568482591 NL= 17.371507891029 EW= 199.015584649098 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7732 202 1 29 ---- TOTAL ENERGY FOR 7732 -TH ITER= -78.605027738022 edel = -0.167333D-07 : SOLVER = SUBMAT + RMM3 KI= 30.044036317815 HA= 274.810189257117 XC= -23.849932056810 LO= -575.996424145868 NL= 17.371518240625 EW= 199.015584649098 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7733 202 1 30 ---- TOTAL ENERGY FOR 7733 -TH ITER= -78.605027744624 edel = -0.660198D-08 : SOLVER = SUBMAT + RMM3 KI= 30.044039868101 HA= 274.810505627737 XC= -23.849933449067 LO= -575.996743882966 NL= 17.371519442474 EW= 199.015584649098 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7734 202 1 31 ---- TOTAL ENERGY FOR 7734 -TH ITER= -78.605027747485 edel = -0.286154D-08 : SOLVER = SUBMAT + RMM3 KI= 30.044038490965 HA= 274.810463072940 XC= -23.849932631216 LO= -575.996697757018 NL= 17.371516427746 EW= 199.015584649098 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7735 202 1 32 ---- TOTAL ENERGY FOR 7735 -TH ITER= -78.605027749878 edel = -0.239264D-08 : SOLVER = SUBMAT + RMM3 KI= 30.044027457047 HA= 274.810052006669 XC= -23.849928235003 LO= -575.996273361315 NL= 17.371509733625 EW= 199.015584649098 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7736 202 1 33 ---- TOTAL ENERGY FOR 7736 -TH ITER= -78.605027757768 edel = -0.789019D-08 : SOLVER = SUBMAT + RMM3 KI= 30.044029745239 HA= 274.810141228159 XC= -23.849929028009 LO= -575.996365178039 NL= 17.371510825784 EW= 199.015584649098 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7737 202 1 34 ---- TOTAL ENERGY FOR 7737 -TH ITER= -78.605027758473 edel = -0.704389D-09 : SOLVER = SUBMAT + RMM3 KI= 30.044030512278 HA= 274.810167926217 XC= -23.849929258092 LO= -575.996392854336 NL= 17.371511266363 EW= 199.015584649098 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.7044D-09 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 7737 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.313889 5.385967 12.041248 0.000084 0.000000 0.001040 0.001044 !forc 2 11 9.899596 1.795322 33.343516 -0.000084 0.000000 -0.001040 0.001044 !forc 3 2 8.435146 5.385967 10.627254 -0.000143 0.000000 0.000823 0.000835 !forc 4 12 5.778339 1.795322 34.757509 0.000143 0.000000 -0.000823 0.000835 !forc 5 4 10.506183 1.795322 9.127115 -0.000000 0.000000 0.000685 0.000685 !forc 6 14 3.707302 5.385967 36.257649 0.000000 0.000000 -0.000685 0.000685 !forc 7 13 10.389596 5.385967 36.085991 0.000013 0.000000 -0.000676 0.000676 !forc 8 3 3.823888 1.795322 9.298773 -0.000013 0.000000 0.000676 0.000676 !forc 9 5 0.064423 1.795322 6.856859 -0.000006 0.000000 0.000661 0.000661 !forc 10 15 -0.134903 5.385967 38.548758 0.000006 0.000000 -0.000661 0.000661 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 40271 newldg = 13359 Ewald sum = 0.198818883616D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 7737) >> no id subroutine name time(sec) r(%) count no(2) 1 8 m_XC_cal_potential 0.04500 20.45 3 1 2 15 m_ES_Vnonlocal_W 0.04100 18.64 8 2 3 11 betar_dot_Psi 0.03500 15.91 12 3 4 13 m_ES_WF_in_Rspace(1) 0.02900 13.18 42 4 5 26 m_Force_term_drv_of_flmt 0.02100 9.55 1 5 6 16 evolve_WFs_in_subspace 0.01300 5.91 2 6 7 12 energy_eigen_values 0.00900 4.09 4 7 8 22 m_CD_softpart 0.00700 3.18 1 8 9 10 modified_gram_schmidt 0.00600 2.73 4 9 10 25 m_CD_mix_pulay 0.00200 0.91 1 10 Total cputime of ( 7737 )-th iteration 0.22000 / 1678.609 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7738 202 2 1 ---- TOTAL ENERGY FOR 7738 -TH ITER= -78.605052190118 edel = -0.244316D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.040811411581 HA= 274.615857960615 XC= -23.848604408314 LO= -575.602435160350 NL= 17.370434390389 EW= 198.818883615961 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 7738) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06100 23.37 6 1 2 17 decide_correction_vector 0.05500 21.07 6 2 3 15 m_ES_Vnonlocal_W 0.04300 16.48 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04000 15.33 54 4 5 20 prepare_Hloc_phi 0.03700 14.18 6 5 6 11 betar_dot_Psi 0.02800 10.73 10 6 7 8 m_XC_cal_potential 0.02300 8.81 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.36 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00800 3.07 6 9 10 22 m_CD_softpart 0.00800 3.07 1 10 Total cputime of ( 7738 )-th iteration 0.26100 / 1678.871 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7739 202 2 2 ---- TOTAL ENERGY FOR 7739 -TH ITER= -78.605052269867 edel = -0.797490D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.040687542882 HA= 274.606966725036 XC= -23.848564151225 LO= -575.593573244108 NL= 17.370547241587 EW= 198.818883615961 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7740 202 2 3 ---- TOTAL ENERGY FOR 7740 -TH ITER= -78.605052363872 edel = -0.940054D-07 : SOLVER = SUBMAT + RMM3 KI= 30.040737461300 HA= 274.609104229770 XC= -23.848586199740 LO= -575.595780275187 NL= 17.370588804023 EW= 198.818883615961 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 7740) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.32 8 1 2 11 betar_dot_Psi 0.03000 18.99 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 17.72 36 3 4 8 m_XC_cal_potential 0.02400 15.19 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.86 2 5 6 22 m_CD_softpart 0.00700 4.43 1 6 7 12 energy_eigen_values 0.00600 3.80 2 7 8 10 modified_gram_schmidt 0.00200 1.27 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 7740 )-th iteration 0.15800 / 1679.290 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7741 202 2 4 ---- TOTAL ENERGY FOR 7741 -TH ITER= -78.605052428201 edel = -0.643290D-07 : SOLVER = SUBMAT + RMM3 KI= 30.040782497518 HA= 274.611595832020 XC= -23.848602061424 LO= -575.598324500751 NL= 17.370612188475 EW= 198.818883615961 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7742 202 2 5 ---- TOTAL ENERGY FOR 7742 -TH ITER= -78.605052470646 edel = -0.424447D-07 : SOLVER = SUBMAT + RMM3 KI= 30.040855102964 HA= 274.616344192777 XC= -23.848629269923 LO= -575.603172263033 NL= 17.370666150608 EW= 198.818883615961 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7743 202 2 6 ---- TOTAL ENERGY FOR 7743 -TH ITER= -78.605052472759 edel = -0.211318D-08 : SOLVER = SUBMAT + RMM3 KI= 30.040852628753 HA= 274.616234452057 XC= -23.848627283441 LO= -575.603063286570 NL= 17.370667400480 EW= 198.818883615961 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7744 202 2 7 ---- TOTAL ENERGY FOR 7744 -TH ITER= -78.605052473021 edel = -0.261821D-09 : SOLVER = SUBMAT + RMM3 KI= 30.040855263674 HA= 274.616263382230 XC= -23.848627812690 LO= -575.603100450082 NL= 17.370673527886 EW= 198.818883615961 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.2618D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.970406394065D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 7744 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.314182 5.385967 12.044889 0.000014 0.000000 0.000970 0.000970 !forc 2 11 9.899303 1.795322 33.339875 -0.000014 0.000000 -0.000970 0.000970 !forc 3 2 8.434645 5.385967 10.630134 -0.000054 0.000000 0.000755 0.000756 !forc 4 12 5.778839 1.795322 34.754629 0.000054 0.000000 -0.000755 0.000756 !forc 5 3 3.823844 1.795322 9.301140 0.000023 0.000000 0.000725 0.000726 !forc 6 13 10.389640 5.385967 36.083624 -0.000023 0.000000 -0.000725 0.000726 !forc 7 4 10.506181 1.795322 9.129511 -0.000060 0.000000 0.000680 0.000683 !forc 8 14 3.707303 5.385967 36.255252 0.000060 0.000000 -0.000680 0.000683 !forc 9 5 0.064403 1.795322 6.859172 -0.000015 0.000000 0.000561 0.000561 !forc 10 15 -0.134883 5.385967 38.546446 0.000015 0.000000 -0.000561 0.000561 STRESS TENSOR KI 0.0042644197 0.0000000000 0.0000092620 0.0000000000 0.0042939651 -0.0000000000 0.0000092620 -0.0000000000 0.0043414015 STRESS TENSOR G1 -0.0004238698 -0.0000000000 -0.0000045437 -0.0000000000 -0.0004222079 0.0000000000 -0.0000045437 0.0000000000 -0.0004339207 STRESS TENSOR G2 0.0003003911 0.0000000000 0.0000030122 0.0000000000 0.0003003127 -0.0000000000 0.0000030122 -0.0000000000 0.0003064374 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014452214 -0.0000000000 0.0000000000 -0.0000000000 -0.0014452214 0.0000000000 -0.0000000000 0.0000000000 -0.0014452214 STRESS TENSOR XC -0.0015687001 -0.0000000000 -0.0000015315 -0.0000000000 -0.0015671167 0.0000000000 -0.0000015315 0.0000000000 -0.0015727047 STRESS TENSOR LO -0.1190830599 -0.0000000000 0.0010522183 -0.0000000000 -0.1210796789 0.0000000000 0.0010522183 0.0000000000 0.1146562709 STRESS TENSOR HA 0.0574224165 0.0000000000 -0.0003425983 0.0000000000 0.0582543674 -0.0000000000 -0.0003425983 -0.0000000000 -0.0567153816 STRESS TENSOR NL 0.0052294231 0.0000000000 -0.0000530432 0.0000000000 0.0052352355 -0.0000000000 -0.0000530432 -0.0000000000 0.0051997054 STRESS TENSOR EW 0.0537284043 0.0000000000 -0.0006643991 0.0000000000 0.0548707092 -0.0000000000 -0.0006643991 -0.0000000000 -0.0659118949 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000070964 0.0000000000 -0.0000000918 0.0000000000 0.0000074815 0.0000000000 -0.0000000918 0.0000000000 -0.0000026034 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000070964 0.0000000000 -0.0000000918 0.0000000000 0.0000074815 0.0000000000 -0.0000000918 0.0000000000 -0.0000026034 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.31418197 5.38596677 12.04488890 0.3033393 0.7500000 0.2654124 !ion 2 8.43464529 5.38596677 10.63013425 0.5916540 0.7500000 0.2343867 !ion 3 3.82384420 1.79532226 9.30114003 0.2687132 0.2500000 0.2049690 !ion 4 10.50618129 1.79532226 9.12951127 0.7365165 0.2500000 0.2014039 !ion 5 0.06440347 1.79532226 6.85917151 0.0052542 0.2500000 0.1510668 !ion 6 7.01158116 1.79532226 6.18417559 0.4915439 0.2500000 0.1364242 !ion 7 0.00015729 5.38596677 4.20256736 0.0004677 0.7500000 0.0925563 !ion 8 7.15623993 5.38596677 3.60141218 0.5013907 0.7500000 0.0795467 !ion 9 3.38343510 5.38596677 1.29810814 0.2370111 0.7500000 0.0286980 !ion 10 10.91271230 5.38596677 1.28444464 0.7641247 0.7500000 0.0286392 !ion 11 9.89930271 1.79532226 33.33987483 0.6966607 0.2500000 0.7345876 !ion 12 5.77883939 1.79532226 34.75462948 0.4083460 0.2500000 0.7656133 !ion 13 10.38964048 5.38596677 36.08362370 0.7312868 0.7500000 0.7950310 !ion 14 3.70730339 5.38596677 36.25525246 0.2634835 0.7500000 0.7985961 !ion 15 -0.13488336 5.38596677 38.54644606 -0.0052542 0.7500000 0.8489332 !ion 16 7.20190352 5.38596677 39.20058814 0.5084561 0.7500000 0.8635758 !ion 17 -0.07063717 1.79532226 41.20305020 -0.0004677 0.2500000 0.9074437 !ion 18 7.05724475 1.79532226 41.78335155 0.4986093 0.2500000 0.9204533 !ion 19 10.83004958 1.79532226 44.08665559 0.7629889 0.2500000 0.9713020 !ion 20 3.30077238 1.79532226 44.10031909 0.2358753 0.2500000 0.9713608 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05802066 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.008311 0.019446 0.026410 0.073669 0.084969 0.101391 ik = 2 0.032315 0.045375 0.052020 0.101847 0.103261 0.132826 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.04000 8 2 3 13 m_ES_WF_in_Rspace(1) 0.03000 36 3 4 11 betar_dot_Psi 0.02900 10 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01300 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00400 2 8 9 10 modified_gram_schmidt 0.00400 2 9 10 23 m_CD_hardpart 0.00100 1 10 11 30 m_CD_wd_chgq 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303339 0.750000 0.265412 4.3142 5.3860 12.0449 1 1 1 !** 2 0.591654 0.750000 0.234387 8.4346 5.3860 10.6301 1 1 1 !** 3 0.268713 0.250000 0.204969 3.8238 1.7953 9.3011 1 1 1 !** 4 0.736517 0.250000 0.201404 10.5062 1.7953 9.1295 1 1 1 !** 5 0.005254 0.250000 0.151067 0.0644 1.7953 6.8592 1 1 1 !** 6 0.491544 0.250000 0.136424 7.0116 1.7953 6.1842 1 1 1 !** 7 0.000468 0.750000 0.092556 0.0002 5.3860 4.2026 1 1 1 !** 8 0.501391 0.750000 0.079547 7.1562 5.3860 3.6014 1 1 1 !** 9 0.237011 0.750000 0.028698 3.3834 5.3860 1.2981 1 1 1 !** 10 0.764125 0.750000 0.028639 10.9127 5.3860 1.2844 1 1 1 !** 11 0.696661 0.250000 0.734588 9.8993 1.7953 33.3399 1 1 1 !** 12 0.408346 0.250000 0.765613 5.7788 1.7953 34.7546 1 1 1 !** 13 0.731287 0.750000 0.795031 10.3896 5.3860 36.0836 1 1 1 !** 14 0.263483 0.750000 0.798596 3.7073 5.3860 36.2553 1 1 1 !** 15 -0.005254 0.750000 0.848933 -0.1349 5.3860 38.5464 1 1 1 !** 16 0.508456 0.750000 0.863576 7.2019 5.3860 39.2006 1 1 1 !** 17 -0.000468 0.250000 0.907444 -0.0706 1.7953 41.2031 1 1 1 !** 18 0.498609 0.250000 0.920453 7.0572 1.7953 41.7834 1 1 1 !** 19 0.762989 0.250000 0.971302 10.8300 1.7953 44.0867 1 1 1 !** 20 0.235875 0.250000 0.971361 3.3008 1.7953 44.1003 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2839645620 -0.0000000000 -0.0208538355 b_vector -0.0000000000 7.1812890244 -0.0000000000 c_vector -0.0704798819 0.0000000000 45.4056175654 -- stress tensor obtained from iteration_unit_cell 202 -- -0.0000070964 0.0000000000 -0.0000000918 0.0000000000 0.0000074815 0.0000000000 -0.0000000918 0.0000000000 -0.0000026034 -- current cps and pos -- 4.3141819724 5.3859667683 12.0448888988 0.3033393278 0.7500000000 0.2654124166 8.4346452892 5.3859667683 10.6301342467 0.5916540047 0.7500000000 0.2343866921 3.8238441990 1.7953222561 9.3011400294 0.2687132394 0.2500000000 0.2049689935 10.5061812882 1.7953222561 9.1295112652 0.7365165440 0.2500000000 0.2014039441 0.0644034733 1.7953222561 6.8591715104 0.0052541886 0.2500000000 0.1510667941 7.0115811562 1.7953222561 6.1841755947 0.4915439470 0.2500000000 0.1364242247 0.0001572850 5.3859667683 4.2025673607 0.0004677024 0.7500000000 0.0925563254 7.1562399305 5.3859667683 3.6014121755 0.5013906568 0.7500000000 0.0795467232 3.3834351045 5.3859667683 1.2981081391 0.2370110708 0.7500000000 0.0286980070 10.9127123034 5.3859667683 1.2844446391 0.7641247458 0.7500000000 0.0286391782 9.8993027077 1.7953222561 33.3398748311 0.6966606722 0.2500000000 0.7345875834 5.7788393909 1.7953222561 34.7546294832 0.4083459953 0.2500000000 0.7656133079 10.3896404811 5.3859667683 36.0836237005 0.7312867606 0.7500000000 0.7950310065 3.7073033919 5.3859667683 36.2552524647 0.2634834560 0.7500000000 0.7985960559 -0.1348833552 5.3859667683 38.5464460550 -0.0052541886 0.7500000000 0.8489332059 7.2019035240 5.3859667683 39.2005881352 0.5084560530 0.7500000000 0.8635757753 -0.0706371669 1.7953222561 41.2030502047 -0.0004677024 0.2500000000 0.9074436746 7.0572447496 1.7953222561 41.7833515545 0.4986093432 0.2500000000 0.9204532768 10.8300495756 1.7953222561 44.0866555908 0.7629889292 0.2500000000 0.9713019930 3.3007723767 1.7953222561 44.1003190908 0.2358752542 0.2500000000 0.9713608218 -- max. stress : 0.0000074815 -- -- force acting on the unit cell -- a_vector -0.0001013626 -0.0000000000 -0.0000012564 b_vector 0.0000000000 0.0000537266 0.0000000000 c_vector -0.0000036663 0.0000000000 -0.0001182032 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0015031723 -0.0000000000 0.0001131586 b_vector -0.0000000000 -0.0007696582 0.0000000000 c_vector 0.0003389006 -0.0000000000 -0.0091680817 max: 0.0091680817 -- new lattice -- a_vector 14.2854677343 -0.0000000000 -0.0207406769 b_vector -0.0000000000 7.1805193663 -0.0000000000 c_vector -0.0701409813 0.0000000000 45.3964494837 -- new cps and pos -- 4.3147278921 5.3853895247 12.0424899015 0.3033393278 0.7500000000 0.2654124166 8.4356140809 5.3853895247 10.6280523210 0.5916540047 0.7500000000 0.2343866921 3.8243175854 1.7951298416 9.2992912641 0.2687132394 0.2500000000 0.2049689935 10.5073566554 1.7951298416 9.1277481205 0.7365165440 0.2500000000 0.2014039441 0.0644625678 1.7951298416 6.8577871122 0.0052541886 0.2500000000 0.1510667941 7.0123662656 1.7951298416 6.1829804686 0.4915439470 0.2500000000 0.1364242247 0.0001893554 5.3853895247 4.2017188497 0.0004677024 0.7500000000 0.0925563254 7.1570205655 5.3853895247 3.6007396212 0.5013906568 0.7500000000 0.0795467232 3.3838010988 5.3853895247 1.2978718533 0.2370110708 0.7500000000 0.0286980070 10.9138706203 5.3853895247 1.2842685400 0.7641247458 0.7500000000 0.0286391782 9.9005988609 1.7951298416 33.3332189052 0.6966606722 0.2500000000 0.7345875834 5.7797126721 1.7951298416 34.7476564857 0.4083459953 0.2500000000 0.7656133079 10.3910091676 5.3853895247 36.0764175426 0.7312867606 0.7500000000 0.7950310065 3.7079700977 5.3853895247 36.2479606862 0.2634834560 0.7500000000 0.7985960559 -0.1346035491 5.3853895247 38.5386623715 -0.0052541886 0.7500000000 0.8489332059 7.2029604874 5.3853895247 39.1927283381 0.5084560530 0.7500000000 0.8635757753 -0.0703303367 1.7951298416 41.1947306340 -0.0004677024 0.2500000000 0.9074436746 7.0583061875 1.7951298416 41.7749691855 0.4986093432 0.2500000000 0.9204532768 10.8315256542 1.7951298416 44.0778369535 0.7629889292 0.2500000000 0.9713019930 3.3014561327 1.7951298416 44.0914402667 0.2358752542 0.2500000000 0.9713608218 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4398 0.0000 0.0002 14.2855 -0.0000 -0.0701 0.0000 0.8750 0.0000 -0.0000 7.1805 0.0000 0.0007 -0.0000 0.1384 -0.0207 -0.0000 45.3964 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.28548 a2= 7.18052 a3= 45.39650 a.u. a = 90.00000 b = 90.17171 g = 90.00000 deg. axis angle 19.34002 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4398 0.0000 0.0002 14.2855 -0.0000 -0.0701 0.0000 0.8750 0.0000 -0.0000 7.1805 0.0000 0.0007 -0.0000 0.1384 -0.0207 -0.0000 45.3964 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.314727892 5.385389525 12.042489902 0.000000000 2 8.435614081 5.385389525 10.628052321 0.000000000 3 3.824317585 1.795129842 9.299291264 0.000000000 4 10.507356655 1.795129842 9.127748121 0.000000000 5 0.064462568 1.795129842 6.857787112 0.000000000 6 7.012366266 1.795129842 6.182980469 0.000000000 7 0.000189355 5.385389525 4.201718850 0.000000000 8 7.157020565 5.385389525 3.600739621 0.000000000 9 3.383801099 5.385389525 1.297871853 0.000000000 10 10.913870620 5.385389525 1.284268540 0.000000000 11 9.900598861 1.795129842 33.333218905 0.000000000 12 5.779712672 1.795129842 34.747656486 0.000000000 13 10.391009168 5.385389525 36.076417543 0.000000000 14 3.707970098 5.385389525 36.247960686 0.000000000 15 -0.134603549 5.385389525 38.538662371 0.000000000 16 7.202960487 5.385389525 39.192728338 0.000000000 17 -0.070330337 1.795129842 41.194730634 0.000000000 18 7.058306188 1.795129842 41.774969186 0.000000000 19 10.831525654 1.795129842 44.077836953 0.000000000 20 3.301456133 1.795129842 44.091440267 0.000000000 === Symmetrized internal coordinates === 1 0.303339328 0.750000000 0.265412417 2 0.591654005 0.750000000 0.234386692 3 0.268713239 0.250000000 0.204968993 4 0.736516544 0.250000000 0.201403944 5 0.005254189 0.250000000 0.151066794 6 0.491543947 0.250000000 0.136424225 7 0.000467702 0.750000000 0.092556325 8 0.501390657 0.750000000 0.079546723 9 0.237011071 0.750000000 0.028698007 10 0.764124746 0.750000000 0.028639178 11 0.696660672 0.250000000 0.734587583 12 0.408345995 0.250000000 0.765613308 13 0.731286761 0.750000000 0.795031007 14 0.263483456 0.750000000 0.798596056 15 -0.005254189 0.750000000 0.848933206 16 0.508456053 0.750000000 0.863575775 17 -0.000467702 0.250000000 0.907443675 18 0.498609343 0.250000000 0.920453277 19 0.762988929 0.250000000 0.971301993 20 0.235875254 0.250000000 0.971360822 === Lattice parameters === a ,b ,c = 14.28548279 7.18051937 45.39650367 Bohr alpha,beta,gamma = 90.00000000 90.17171239 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 3.5903 0.0000 1.0000 0.0000 0.5000 0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 3.5903 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 58 KNXP,KNYP,KNZP = 19 10 58 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 58 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5047 40263 40263 !pwBS kgp_reduced = 40263 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40263 !kgp = 40263 !kgp_reduced = 40263 !|| ista_kngp, iend_kngp = 1, 2014, mp_kngp = 2014, kngp = 40263 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 783 n_rGpv = 19 10 58 mmdim = 38 20 116 !pwBS: g_list size = 38 20 116 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 145768128 187437376 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 180169728 195851200 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1099 -0.3281 0.0690 -0.2500 -0.3750 0.5000 0.5000 2 -0.1099 -0.1094 0.0690 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5054 5054 6219 !# JJT(=sum(iba)) = 10057 MEAN GRV = 3.99964648 !# pwbs kg_gamma = 0 ! iba( 1) = 5003, nbase( 5003, 1) = 6219 ! iba( 2) = 5054, nbase( 5054, 2) = 5709 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2014, mp_kgpm = 2014, kgpm = 40263 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5003 <> !|| ik = 2 iba( 2) = 5054 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002050399760 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2050399760D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40263 newldg = 13355 Ewald sum = 0.198758004068D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 14 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.85500 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 15 m_ES_Vnonlocal_W 0.04000 8 3 4 11 betar_dot_Psi 0.03500 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03400 42 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 16 evolve_WFs_in_subspace 0.01300 2 8 9 4 m_PP_local_part 0.01300 1 9 10 12 energy_eigen_values 0.00900 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00600 4 12 13 23 m_CD_hardpart 0.00100 1 13 14 30 m_CD_wd_chgq 0.00100 1 14 <> ---- iteration(total, unitcell, ionic, elelctronic) = 7745 203 1 1 ---- TOTAL ENERGY FOR 7745 -TH ITER= -49.029930779483 edel = 0.295751D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.435011133509 HA= 211.686202323688 XC= -21.935376109901 LO= -506.411915361842 NL= 17.438143167011 EW= 198.758004068051 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 709, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 7745) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05900 22.69 6 1 2 17 decide_correction_vector 0.05500 21.15 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 16.92 54 3 4 15 m_ES_Vnonlocal_W 0.04100 15.77 8 4 5 20 prepare_Hloc_phi 0.03900 15.00 6 5 6 11 betar_dot_Psi 0.03000 11.54 10 6 7 8 m_XC_cal_potential 0.02300 8.85 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.00 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.69 6 9 10 22 m_CD_softpart 0.00700 2.69 1 10 Total cputime of ( 7745 )-th iteration 0.26000 / 1681.245 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7746 203 1 2 ---- TOTAL ENERGY FOR 7746 -TH ITER= -76.135278292036 edel = -0.271053D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.681339612041 HA= 290.936059274814 XC= -24.239633787459 LO= -595.068459650257 NL= 20.797412190774 EW= 198.758004068051 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 167, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7747 203 1 3 ---- TOTAL ENERGY FOR 7747 -TH ITER= -77.707111210347 edel = -0.157183D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.656323227750 HA= 292.323546869095 XC= -24.369560984170 LO= -595.722267204338 NL= 19.646842813265 EW= 198.758004068051 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7748 203 1 4 ---- TOTAL ENERGY FOR 7748 -TH ITER= -78.189324243010 edel = -0.482213D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.208167064744 HA= 288.444938478379 XC= -24.271152522597 LO= -591.238213776143 NL= 18.908932444555 EW= 198.758004068051 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7749 203 1 5 ---- TOTAL ENERGY FOR 7749 -TH ITER= -78.437580469947 edel = -0.248256D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.317112103928 HA= 284.569581776187 XC= -23.955139701241 LO= -585.754452266917 NL= 17.627313550046 EW= 198.758004068051 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7750 203 1 6 ---- TOTAL ENERGY FOR 7750 -TH ITER= -78.467310094698 edel = -0.297296D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.314030945235 HA= 283.902666160545 XC= -23.952522712762 LO= -585.075237702249 NL= 17.585749146482 EW= 198.758004068051 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7751 203 1 7 ---- TOTAL ENERGY FOR 7751 -TH ITER= -78.522174262430 edel = -0.548642D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.319005577428 HA= 281.879599530117 XC= -23.955162738277 LO= -583.025884389122 NL= 17.502263689374 EW= 198.758004068051 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7752 203 1 8 ---- TOTAL ENERGY FOR 7752 -TH ITER= -78.536561847258 edel = -0.143876D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.272699327087 HA= 281.248179609222 XC= -23.938036493611 LO= -582.332567914137 NL= 17.455159556129 EW= 198.758004068051 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 235, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7753 203 1 9 ---- TOTAL ENERGY FOR 7753 -TH ITER= -78.576260077342 edel = -0.396982D-01 : SOLVER = SUBMAT + RMM3 KI= 30.166708043817 HA= 278.720863620172 XC= -23.897674806736 LO= -579.739573926427 NL= 17.415412923780 EW= 198.758004068051 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1111, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 7753) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.32 8 1 2 11 betar_dot_Psi 0.03200 20.25 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 17.09 36 3 4 8 m_XC_cal_potential 0.02400 15.19 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.23 2 5 6 22 m_CD_softpart 0.00700 4.43 1 6 7 12 energy_eigen_values 0.00400 2.53 2 7 8 10 modified_gram_schmidt 0.00200 1.27 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 7753 )-th iteration 0.15800 / 1683.231 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7754 203 1 10 ---- TOTAL ENERGY FOR 7754 -TH ITER= -78.587459991427 edel = -0.111999D-01 : SOLVER = SUBMAT + RMM3 KI= 30.116177184885 HA= 277.450037211560 XC= -23.879386793275 LO= -578.426700007885 NL= 17.394408345238 EW= 198.758004068051 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 318, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7755 203 1 11 ---- TOTAL ENERGY FOR 7755 -TH ITER= -78.589710521612 edel = -0.225053D-02 : SOLVER = SUBMAT + RMM3 KI= 30.132384750967 HA= 277.593983256596 XC= -23.885452671251 LO= -578.595409109461 NL= 17.406779183486 EW= 198.758004068051 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2594, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7756 203 1 12 ---- TOTAL ENERGY FOR 7756 -TH ITER= -78.590379253499 edel = -0.668732D-03 : SOLVER = SUBMAT + RMM3 KI= 30.154792124526 HA= 276.857048141041 XC= -23.892820301978 LO= -577.887295630982 NL= 17.419892345843 EW= 198.758004068051 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3366, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 7756) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 23.70 8 1 2 11 betar_dot_Psi 0.03200 18.50 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 16.18 36 3 4 8 m_XC_cal_potential 0.02300 13.29 2 4 5 16 evolve_WFs_in_subspace 0.01500 8.67 2 5 6 10 modified_gram_schmidt 0.01200 6.94 2 6 7 22 m_CD_softpart 0.00700 4.05 1 7 8 12 energy_eigen_values 0.00600 3.47 2 8 9 23 m_CD_hardpart 0.00100 0.58 1 9 Total cputime of ( 7756 )-th iteration 0.17300 / 1683.722 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7757 203 1 13 ---- TOTAL ENERGY FOR 7757 -TH ITER= -78.599894417635 edel = -0.951516D-02 : SOLVER = SUBMAT + RMM3 KI= 30.119276523418 HA= 275.716252654979 XC= -23.878840861032 LO= -576.721292185584 NL= 17.406705382533 EW= 198.758004068051 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4072, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 7757) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.16 8 1 2 11 betar_dot_Psi 0.03000 18.87 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 18.24 36 3 4 8 m_XC_cal_potential 0.02400 15.09 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.81 2 5 6 22 m_CD_softpart 0.00700 4.40 1 6 7 12 energy_eigen_values 0.00600 3.77 2 7 8 10 modified_gram_schmidt 0.00200 1.26 2 8 9 25 m_CD_mix_pulay 0.00100 0.63 1 9 Total cputime of ( 7757 )-th iteration 0.15900 / 1683.881 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7758 203 1 14 ---- TOTAL ENERGY FOR 7758 -TH ITER= -78.603570468732 edel = -0.367605D-02 : SOLVER = SUBMAT + RMM3 KI= 30.073415203184 HA= 274.365128392995 XC= -23.859838234305 LO= -575.332238508563 NL= 17.391958609906 EW= 198.758004068051 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4035, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7759 203 1 15 ---- TOTAL ENERGY FOR 7759 -TH ITER= -78.603684101525 edel = -0.113633D-03 : SOLVER = SUBMAT + RMM3 KI= 30.045775962648 HA= 273.950749941500 XC= -23.850125994346 LO= -574.877678570969 NL= 17.369590491592 EW= 198.758004068051 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1961, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7760 203 1 16 ---- TOTAL ENERGY FOR 7760 -TH ITER= -78.604731712094 edel = -0.104761D-02 : SOLVER = SUBMAT + RMM3 KI= 30.044117916616 HA= 274.550386047835 XC= -23.849422895812 LO= -575.477576659972 NL= 17.369759811188 EW= 198.758004068051 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1819, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7761 203 1 17 ---- TOTAL ENERGY FOR 7761 -TH ITER= -78.604784038234 edel = -0.523261D-04 : SOLVER = SUBMAT + RMM3 KI= 30.039558808272 HA= 274.537045489775 XC= -23.848066043735 LO= -575.459283405481 NL= 17.367957044884 EW= 198.758004068051 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7762 203 1 18 ---- TOTAL ENERGY FOR 7762 -TH ITER= -78.604852061239 edel = -0.680230D-04 : SOLVER = SUBMAT + RMM3 KI= 30.049609051821 HA= 274.814807255325 XC= -23.852463775683 LO= -575.747813746186 NL= 17.373005085434 EW= 198.758004068051 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7763 203 1 19 ---- TOTAL ENERGY FOR 7763 -TH ITER= -78.604865333597 edel = -0.132724D-04 : SOLVER = SUBMAT + RMM3 KI= 30.049133725813 HA= 274.803160320274 XC= -23.852118978446 LO= -575.735646510093 NL= 17.372602040804 EW= 198.758004068051 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7764 203 1 20 ---- TOTAL ENERGY FOR 7764 -TH ITER= -78.604984251040 edel = -0.118917D-03 : SOLVER = SUBMAT + RMM3 KI= 30.046271259727 HA= 274.682031779759 XC= -23.850845002964 LO= -575.612805101824 NL= 17.372358746211 EW= 198.758004068051 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7765 203 1 21 ---- TOTAL ENERGY FOR 7765 -TH ITER= -78.605016782135 edel = -0.325311D-04 : SOLVER = SUBMAT + RMM3 KI= 30.043950283708 HA= 274.596085603168 XC= -23.849906502564 LO= -575.524533364502 NL= 17.371383130003 EW= 198.758004068051 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7766 203 1 22 ---- TOTAL ENERGY FOR 7766 -TH ITER= -78.605021179963 edel = -0.439783D-05 : SOLVER = SUBMAT + RMM3 KI= 30.042918898038 HA= 274.547548207011 XC= -23.849477474370 LO= -575.475172044959 NL= 17.371157166266 EW= 198.758004068051 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7767 203 1 23 ---- TOTAL ENERGY FOR 7767 -TH ITER= -78.605021026521 edel = 0.153442D-06 : SOLVER = SUBMAT + RMM3 KI= 30.042645419207 HA= 274.534410542991 XC= -23.849367593928 LO= -575.461750797369 NL= 17.371037334528 EW= 198.758004068051 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7768 203 1 24 ---- TOTAL ENERGY FOR 7768 -TH ITER= -78.605022244896 edel = -0.121838D-05 : SOLVER = SUBMAT + RMM3 KI= 30.043056985767 HA= 274.545456955846 XC= -23.849538054052 LO= -575.473294494984 NL= 17.371292294475 EW= 198.758004068051 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7769 203 1 25 ---- TOTAL ENERGY FOR 7769 -TH ITER= -78.605022425697 edel = -0.180801D-06 : SOLVER = SUBMAT + RMM3 KI= 30.043039070029 HA= 274.546066469058 XC= -23.849536214465 LO= -575.473905581218 NL= 17.371309762848 EW= 198.758004068051 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7770 203 1 26 ---- TOTAL ENERGY FOR 7770 -TH ITER= -78.605022713817 edel = -0.288120D-06 : SOLVER = SUBMAT + RMM3 KI= 30.043124832443 HA= 274.552972810981 XC= -23.849568815511 LO= -575.480903453329 NL= 17.371347843548 EW= 198.758004068051 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7771 203 1 27 ---- TOTAL ENERGY FOR 7771 -TH ITER= -78.605022802089 edel = -0.882716D-07 : SOLVER = SUBMAT + RMM3 KI= 30.043248286804 HA= 274.559928791406 XC= -23.849617205202 LO= -575.487979817193 NL= 17.371393074046 EW= 198.758004068051 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7772 203 1 28 ---- TOTAL ENERGY FOR 7772 -TH ITER= -78.605022830300 edel = -0.282114D-07 : SOLVER = SUBMAT + RMM3 KI= 30.043202944338 HA= 274.557210345571 XC= -23.849598412757 LO= -575.485207577921 NL= 17.371365802418 EW= 198.758004068051 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7773 203 1 29 ---- TOTAL ENERGY FOR 7773 -TH ITER= -78.605022844894 edel = -0.145941D-07 : SOLVER = SUBMAT + RMM3 KI= 30.043221488077 HA= 274.558405901027 XC= -23.849606081699 LO= -575.486419563990 NL= 17.371371343640 EW= 198.758004068051 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7774 203 1 30 ---- TOTAL ENERGY FOR 7774 -TH ITER= -78.605022846478 edel = -0.158431D-08 : SOLVER = SUBMAT + RMM3 KI= 30.043220849016 HA= 274.558205959443 XC= -23.849605299833 LO= -575.486223171091 NL= 17.371374747936 EW= 198.758004068051 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1584D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.102980038503D-02 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 7774 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.314728 5.385390 12.042490 0.000034 0.000000 0.001029 0.001030 !forc 2 11 9.900599 1.795130 33.333219 -0.000034 0.000000 -0.001029 0.001030 !forc 3 2 8.435614 5.385390 10.628052 -0.000084 0.000000 0.000798 0.000803 !forc 4 12 5.779713 1.795130 34.747656 0.000084 0.000000 -0.000798 0.000803 !forc 5 3 3.824318 1.795130 9.299291 -0.000005 0.000000 0.000714 0.000714 !forc 6 13 10.391009 5.385390 36.076418 0.000005 0.000000 -0.000714 0.000714 !forc 7 4 10.507357 1.795130 9.127748 -0.000025 0.000000 0.000700 0.000700 !forc 8 14 3.707970 5.385390 36.247961 0.000025 0.000000 -0.000700 0.000700 !forc 9 5 0.064463 1.795130 6.857787 -0.000015 0.000000 0.000614 0.000614 !forc 10 15 -0.134604 5.385390 38.538662 0.000015 0.000000 -0.000614 0.000614 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 40263 newldg = 13355 Ewald sum = 0.198561888747D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 7774) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 19.90 8 1 2 11 betar_dot_Psi 0.03600 17.48 12 2 3 13 m_ES_WF_in_Rspace(1) 0.03500 16.99 42 3 4 8 m_XC_cal_potential 0.03500 16.99 3 4 5 26 m_Force_term_drv_of_flmt 0.01400 6.80 1 5 6 16 evolve_WFs_in_subspace 0.01300 6.31 2 6 7 12 energy_eigen_values 0.01200 5.83 4 7 8 22 m_CD_softpart 0.00700 3.40 1 8 9 10 modified_gram_schmidt 0.00400 1.94 4 9 10 25 m_CD_mix_pulay 0.00200 0.97 1 10 Total cputime of ( 7774 )-th iteration 0.20600 / 1686.638 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7775 203 2 1 ---- TOTAL ENERGY FOR 7775 -TH ITER= -78.605046697809 edel = -0.238513D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.039954866529 HA= 274.363860400074 XC= -23.848259520103 LO= -575.092769117937 NL= 17.370277926539 EW= 198.561888747089 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 7775) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05900 22.61 6 1 2 17 decide_correction_vector 0.05500 21.07 6 2 3 15 m_ES_Vnonlocal_W 0.04300 16.48 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04000 15.33 54 4 5 20 prepare_Hloc_phi 0.03900 14.94 6 5 6 11 betar_dot_Psi 0.03000 11.49 10 6 7 8 m_XC_cal_potential 0.02400 9.20 2 7 8 16 evolve_WFs_in_subspace 0.01300 4.98 2 8 9 22 m_CD_softpart 0.00800 3.07 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.68 6 10 Total cputime of ( 7775 )-th iteration 0.26100 / 1686.899 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7776 203 2 2 ---- TOTAL ENERGY FOR 7776 -TH ITER= -78.605046775765 edel = -0.779564D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.039834440071 HA= 274.354583786490 XC= -23.848221015798 LO= -575.083540701985 NL= 17.370407968368 EW= 198.561888747089 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7777 203 2 3 ---- TOTAL ENERGY FOR 7777 -TH ITER= -78.605046863240 edel = -0.874749D-07 : SOLVER = SUBMAT + RMM3 KI= 30.039884732500 HA= 274.356567568771 XC= -23.848243419193 LO= -575.085597790402 NL= 17.370453297996 EW= 198.561888747089 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 8 Subroutines ( 7777) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.95 8 1 2 11 betar_dot_Psi 0.03000 18.99 10 2 3 8 m_XC_cal_potential 0.02400 15.19 2 3 4 13 m_ES_WF_in_Rspace(1) 0.02300 14.56 36 4 5 16 evolve_WFs_in_subspace 0.01200 7.59 2 5 6 22 m_CD_softpart 0.00700 4.43 1 6 7 12 energy_eigen_values 0.00400 2.53 2 7 8 10 modified_gram_schmidt 0.00200 1.27 2 8 Total cputime of ( 7777 )-th iteration 0.15800 / 1687.317 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7778 203 2 4 ---- TOTAL ENERGY FOR 7778 -TH ITER= -78.605046926718 edel = -0.634779D-07 : SOLVER = SUBMAT + RMM3 KI= 30.039930436227 HA= 274.359001696574 XC= -23.848259437383 LO= -575.088084506899 NL= 17.370476137675 EW= 198.561888747089 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7779 203 2 5 ---- TOTAL ENERGY FOR 7779 -TH ITER= -78.605046970044 edel = -0.433266D-07 : SOLVER = SUBMAT + RMM3 KI= 30.040005794937 HA= 274.363723537222 XC= -23.848287496990 LO= -575.092908606885 NL= 17.370531054582 EW= 198.561888747089 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7780 203 2 6 ---- TOTAL ENERGY FOR 7780 -TH ITER= -78.605046978957 edel = -0.891212D-08 : SOLVER = SUBMAT + RMM3 KI= 30.040004122479 HA= 274.363667336697 XC= -23.848285777033 LO= -575.092852859835 NL= 17.370531451646 EW= 198.561888747089 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7781 203 2 7 ---- TOTAL ENERGY FOR 7781 -TH ITER= -78.605046979254 edel = -0.297021D-09 : SOLVER = SUBMAT + RMM3 KI= 30.040007142354 HA= 274.363706001353 XC= -23.848286281542 LO= -575.092899409883 NL= 17.370536821377 EW= 198.561888747089 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.2970D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.950192673883D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 7781 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.314848 5.385390 12.046092 0.000017 0.000000 0.000950 0.000950 !forc 2 11 9.900479 1.795130 33.329617 -0.000017 0.000000 -0.000950 0.000950 !forc 3 2 8.435321 5.385390 10.630847 -0.000060 0.000000 0.000750 0.000752 !forc 4 12 5.780006 1.795130 34.744862 0.000060 0.000000 -0.000750 0.000752 !forc 5 3 3.824299 1.795130 9.301792 0.000031 0.000000 0.000725 0.000725 !forc 6 13 10.391027 5.385390 36.073917 -0.000031 0.000000 -0.000725 0.000725 !forc 7 4 10.507268 1.795130 9.130198 -0.000059 0.000000 0.000667 0.000670 !forc 8 14 3.708059 5.385390 36.245511 0.000059 0.000000 -0.000667 0.000670 !forc 9 5 0.064410 1.795130 6.859936 -0.000019 0.000000 0.000547 0.000547 !forc 10 15 -0.134551 5.385390 38.536513 0.000019 0.000000 -0.000547 0.000547 STRESS TENSOR KI 0.0042649234 0.0000000000 0.0000092467 0.0000000000 0.0042950769 0.0000000000 0.0000092467 0.0000000000 0.0043420518 STRESS TENSOR G1 -0.0004239551 -0.0000000000 -0.0000045442 -0.0000000000 -0.0004222956 0.0000000000 -0.0000045442 0.0000000000 -0.0004339979 STRESS TENSOR G2 0.0003004513 0.0000000000 0.0000030126 0.0000000000 0.0003003742 -0.0000000000 0.0000030126 -0.0000000000 0.0003064913 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014454934 0.0000000000 0.0000000000 0.0000000000 -0.0014454934 0.0000000000 0.0000000000 0.0000000000 -0.0014454934 STRESS TENSOR XC -0.0015689972 -0.0000000000 -0.0000015316 -0.0000000000 -0.0015674148 0.0000000000 -0.0000015316 0.0000000000 -0.0015730000 STRESS TENSOR LO -0.1189958851 0.0000000000 0.0010506388 0.0000000000 -0.1209951467 0.0000000000 0.0010506388 0.0000000000 0.1145686530 STRESS TENSOR HA 0.0573792541 -0.0000000000 -0.0003416930 -0.0000000000 0.0582121828 -0.0000000000 -0.0003416930 -0.0000000000 -0.0566722862 STRESS TENSOR NL 0.0052303030 -0.0000000000 -0.0000531580 -0.0000000000 0.0052362952 0.0000000000 -0.0000531580 0.0000000000 0.0052006895 STRESS TENSOR EW 0.0536829417 -0.0000000000 -0.0006636372 -0.0000000000 0.0548267171 -0.0000000000 -0.0006636372 -0.0000000000 -0.0658689260 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000074601 0.0000000000 -0.0000001342 -0.0000000000 0.0000077106 -0.0000000000 -0.0000001342 -0.0000000000 -0.0000028178 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000074601 0.0000000000 -0.0000001342 -0.0000000000 0.0000077106 -0.0000000000 -0.0000001342 -0.0000000000 -0.0000028178 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.31484797 5.38538952 12.04609220 0.3033481 0.7500000 0.2654918 !ion 2 8.43532077 5.38538952 10.63084698 0.5916338 0.7500000 0.2344482 !ion 3 3.82429944 1.79512984 9.30179179 0.2687122 0.2500000 0.2050241 !ion 4 10.50726777 1.79512984 9.13019813 0.7365106 0.2500000 0.2014579 !ion 5 0.06440999 1.79512984 6.85993640 0.0052507 0.2500000 0.1511141 !ion 6 7.01232573 1.79512984 6.18478004 0.4915413 0.2500000 0.1364639 !ion 7 0.00011337 5.38538952 4.20280601 0.0004625 0.7500000 0.0925803 !ion 8 7.15706277 5.38538952 3.60155484 0.5013937 0.7500000 0.0795647 !ion 9 3.38384810 5.38538952 1.29843411 0.2370144 0.7500000 0.0287104 !ion 10 10.91382775 5.38538952 1.28471266 0.7641218 0.7500000 0.0286490 !ion 11 9.90047878 1.79512984 33.32961660 0.6966519 0.2500000 0.7345082 !ion 12 5.78000599 1.79512984 34.74486183 0.4083662 0.2500000 0.7655518 !ion 13 10.39102731 5.38538952 36.07391701 0.7312878 0.7500000 0.7949759 !ion 14 3.70805898 5.38538952 36.24551067 0.2634894 0.7500000 0.7985421 !ion 15 -0.13455097 5.38538952 38.53651308 -0.0052507 0.7500000 0.8488859 !ion 16 7.20300103 5.38538952 39.19092876 0.5084587 0.7500000 0.8635361 !ion 17 -0.07025435 1.79512984 41.19364348 -0.0004625 0.2500000 0.9074197 !ion 18 7.05826398 1.79512984 41.77415396 0.4986063 0.2500000 0.9204353 !ion 19 10.83147865 1.79512984 44.07727469 0.7629856 0.2500000 0.9712896 !ion 20 3.30149900 1.79512984 44.09099615 0.2358782 0.2500000 0.9713510 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05769011 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.008358 0.019491 0.026452 0.073722 0.085017 0.101437 ik = 2 0.032361 0.045419 0.052066 0.101915 0.103337 0.132890 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.04000 8 2 3 11 betar_dot_Psi 0.03100 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02900 36 4 5 26 m_Force_term_drv_of_flmt 0.01500 1 5 6 16 evolve_WFs_in_subspace 0.01400 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00500 2 8 9 10 modified_gram_schmidt 0.00200 2 9 10 23 m_CD_hardpart 0.00100 1 10 11 28 m_Force_term_Elocal_and_Epc 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303348 0.750000 0.265492 4.3148 5.3854 12.0461 1 1 1 !** 2 0.591634 0.750000 0.234448 8.4353 5.3854 10.6308 1 1 1 !** 3 0.268712 0.250000 0.205024 3.8243 1.7951 9.3018 1 1 1 !** 4 0.736511 0.250000 0.201458 10.5073 1.7951 9.1302 1 1 1 !** 5 0.005251 0.250000 0.151114 0.0644 1.7951 6.8599 1 1 1 !** 6 0.491541 0.250000 0.136464 7.0123 1.7951 6.1848 1 1 1 !** 7 0.000463 0.750000 0.092580 0.0001 5.3854 4.2028 1 1 1 !** 8 0.501394 0.750000 0.079565 7.1571 5.3854 3.6016 1 1 1 !** 9 0.237014 0.750000 0.028710 3.3838 5.3854 1.2984 1 1 1 !** 10 0.764122 0.750000 0.028649 10.9138 5.3854 1.2847 1 1 1 !** 11 0.696652 0.250000 0.734508 9.9005 1.7951 33.3296 1 1 1 !** 12 0.408366 0.250000 0.765552 5.7800 1.7951 34.7449 1 1 1 !** 13 0.731288 0.750000 0.794976 10.3910 5.3854 36.0739 1 1 1 !** 14 0.263489 0.750000 0.798542 3.7081 5.3854 36.2455 1 1 1 !** 15 -0.005251 0.750000 0.848886 -0.1346 5.3854 38.5365 1 1 1 !** 16 0.508459 0.750000 0.863536 7.2030 5.3854 39.1909 1 1 1 !** 17 -0.000463 0.250000 0.907420 -0.0703 1.7951 41.1936 1 1 1 !** 18 0.498606 0.250000 0.920435 7.0583 1.7951 41.7742 1 1 1 !** 19 0.762986 0.250000 0.971290 10.8315 1.7951 44.0773 1 1 1 !** 20 0.235878 0.250000 0.971351 3.3015 1.7951 44.0910 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2854677343 -0.0000000000 -0.0207406769 b_vector -0.0000000000 7.1805193663 -0.0000000000 c_vector -0.0701409813 0.0000000000 45.3964494837 -- stress tensor obtained from iteration_unit_cell 203 -- -0.0000074601 0.0000000000 -0.0000001342 -0.0000000000 0.0000077106 -0.0000000000 -0.0000001342 -0.0000000000 -0.0000028178 -- current cps and pos -- 4.3148479718 5.3853895247 12.0460922021 0.3033481231 0.7500000000 0.2654917727 8.4353207652 5.3853895247 10.6308469793 0.5916337744 0.7500000000 0.2344482440 3.8242994436 1.7951298416 9.3017917944 0.2687122399 0.2500000000 0.2050240751 10.5072677708 1.7951298416 9.1301981345 0.7365105870 0.2500000000 0.2014579106 0.0644099856 1.7951298416 6.8599364012 0.0052507402 0.2500000000 0.1511141374 7.0123257258 1.7951298416 6.1847800448 0.4915413038 0.2500000000 0.1364638648 0.0001133667 5.3853895247 4.2028060082 0.0004625006 0.7500000000 0.0925802711 7.1570627734 5.3853895247 3.6015548423 0.5013936996 0.7500000000 0.0795646824 3.3838481014 5.3853895247 1.2984341132 0.2370144219 0.7500000000 0.0287103940 10.9138277511 5.3853895247 1.2847126556 0.7641217929 0.7500000000 0.0286489599 9.9004787812 1.7951298416 33.3296166047 0.6966518769 0.2500000000 0.7345082273 5.7800059878 1.7951298416 34.7448618274 0.4083662256 0.2500000000 0.7655517560 10.3910273094 5.3853895247 36.0739170123 0.7312877601 0.7500000000 0.7949759249 3.7080589822 5.3853895247 36.2455106722 0.2634894130 0.7500000000 0.7985420894 -0.1345509669 5.3853895247 38.5365130824 -0.0052507402 0.7500000000 0.8488858626 7.2030010272 5.3853895247 39.1909287619 0.5084586962 0.7500000000 0.8635361352 -0.0702543479 1.7951298416 41.1936434755 -0.0004625006 0.2500000000 0.9074197289 7.0582639796 1.7951298416 41.7741539645 0.4986063004 0.2500000000 0.9204353176 10.8314786516 1.7951298416 44.0772746935 0.7629855781 0.2500000000 0.9712896060 3.3014990020 1.7951298416 44.0909961511 0.2358782071 0.2500000000 0.9713510401 -- max. stress : 0.0000077106 -- -- force acting on the unit cell -- a_vector -0.0001065683 -0.0000000000 -0.0000018586 b_vector 0.0000000000 0.0000553661 0.0000000000 c_vector -0.0000055688 0.0000000000 -0.0001279109 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0016421889 -0.0000000000 0.0001228405 b_vector -0.0000000000 -0.0008420279 0.0000000000 c_vector 0.0003677895 -0.0000000000 -0.0099912303 max: 0.0099912303 -- new lattice -- a_vector 14.2871099231 -0.0000000000 -0.0206178364 b_vector -0.0000000000 7.1796773383 -0.0000000000 c_vector -0.0697731917 0.0000000000 45.3864582533 -- new cps and pos -- 4.3154437718 5.3847580038 12.0434768760 0.3033481231 0.7500000000 0.2654917727 8.4363785672 5.3847580038 10.6285772295 0.5916337744 0.7500000000 0.2344482440 3.8248161256 1.7949193346 9.2997763604 0.2687122399 0.2500000000 0.2050240751 10.5085513544 1.7949193346 9.1282757954 0.7365105870 0.2500000000 0.2014579106 0.0644741865 1.7949193346 6.8584272301 0.0052507402 0.2500000000 0.1511141374 7.0131831194 1.7949193346 6.1834769841 0.4915413038 0.2500000000 0.1364638648 0.0001481762 5.3847580038 4.2018810742 0.0004625006 0.7500000000 0.0925802711 7.1579154196 5.3847580038 3.6008214847 0.5013936996 0.7500000000 0.0795646824 3.3842478833 5.3847580038 1.2981763760 0.2370144219 0.7500000000 0.0287103940 10.9150931201 5.3847580038 1.2845202824 0.7641217929 0.7500000000 0.0286489599 9.9018929596 1.7949193346 33.3223635409 0.6966518769 0.2500000000 0.7345082273 5.7809581642 1.7949193346 34.7372631874 0.4083662256 0.2500000000 0.7655517560 10.3925206058 5.3847580038 36.0660640565 0.7312877601 0.7500000000 0.7949759249 3.7087853770 5.3847580038 36.2375646215 0.2634894130 0.7500000000 0.7985420894 -0.1342473782 5.3847580038 38.5280310232 -0.0052507402 0.7500000000 0.8488858626 7.2041536120 5.3847580038 39.1823634328 0.5084586962 0.7500000000 0.8635361352 -0.0699213680 1.7949193346 41.1845771791 -0.0004625006 0.2500000000 0.9074197289 7.0594213118 1.7949193346 41.7650189322 0.4986063004 0.2500000000 0.9204353176 10.8330888481 1.7949193346 44.0676640409 0.7629855781 0.2500000000 0.9712896060 3.3022436113 1.7949193346 44.0813201345 0.2358782071 0.2500000000 0.9713510401 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4398 0.0000 0.0002 14.2871 -0.0000 -0.0698 0.0000 0.8751 0.0000 -0.0000 7.1797 0.0000 0.0007 -0.0000 0.1384 -0.0206 -0.0000 45.3865 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.28712 a2= 7.17968 a3= 45.38651 a.u. a = 90.00000 b = 90.17077 g = 90.00000 deg. axis angle 19.34550 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4398 0.0000 0.0002 14.2871 -0.0000 -0.0698 0.0000 0.8751 0.0000 -0.0000 7.1797 0.0000 0.0007 -0.0000 0.1384 -0.0206 -0.0000 45.3865 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.315443772 5.384758004 12.043476876 0.000000000 2 8.436378567 5.384758004 10.628577230 0.000000000 3 3.824816126 1.794919335 9.299776360 0.000000000 4 10.508551354 1.794919335 9.128275795 0.000000000 5 0.064474186 1.794919335 6.858427230 0.000000000 6 7.013183119 1.794919335 6.183476984 0.000000000 7 0.000148176 5.384758004 4.201881074 0.000000000 8 7.157915420 5.384758004 3.600821485 0.000000000 9 3.384247883 5.384758004 1.298176376 0.000000000 10 10.915093120 5.384758004 1.284520282 0.000000000 11 9.901892960 1.794919335 33.322363541 0.000000000 12 5.780958164 1.794919335 34.737263187 0.000000000 13 10.392520606 5.384758004 36.066064056 0.000000000 14 3.708785377 5.384758004 36.237564621 0.000000000 15 -0.134247378 5.384758004 38.528031023 0.000000000 16 7.204153612 5.384758004 39.182363433 0.000000000 17 -0.069921368 1.794919335 41.184577179 0.000000000 18 7.059421312 1.794919335 41.765018932 0.000000000 19 10.833088848 1.794919335 44.067664041 0.000000000 20 3.302243611 1.794919335 44.081320135 0.000000000 === Symmetrized internal coordinates === 1 0.303348123 0.750000000 0.265491773 2 0.591633774 0.750000000 0.234448244 3 0.268712240 0.250000000 0.205024075 4 0.736510587 0.250000000 0.201457911 5 0.005250740 0.250000000 0.151114137 6 0.491541304 0.250000000 0.136463865 7 0.000462501 0.750000000 0.092580271 8 0.501393700 0.750000000 0.079564682 9 0.237014422 0.750000000 0.028710394 10 0.764121793 0.750000000 0.028648960 11 0.696651877 0.250000000 0.734508227 12 0.408366226 0.250000000 0.765551756 13 0.731287760 0.750000000 0.794975925 14 0.263489413 0.750000000 0.798542089 15 -0.005250740 0.750000000 0.848885863 16 0.508458696 0.750000000 0.863536135 17 -0.000462501 0.250000000 0.907419729 18 0.498606300 0.250000000 0.920435318 19 0.762985578 0.250000000 0.971289606 20 0.235878207 0.250000000 0.971351040 === Lattice parameters === a ,b ,c = 14.28712480 7.17967734 45.38651188 Bohr alpha,beta,gamma = 90.00000000 90.17076539 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 3.5898 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 3.5898 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 58 KNXP,KNYP,KNZP = 19 10 58 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 58 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5047 40263 40263 !pwBS kgp_reduced = 40263 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40263 !kgp = 40263 !kgp_reduced = 40263 !|| ista_kngp, iend_kngp = 1, 2014, mp_kngp = 2014, kngp = 40263 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 783 n_rGpv = 19 10 58 mmdim = 38 20 116 !pwBS: g_list size = 38 20 116 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 195246208 195851328 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 173247040 173156992 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1098 -0.3282 0.0690 -0.2500 -0.3750 0.5000 0.5000 2 -0.1098 -0.1094 0.0690 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5054 5054 6219 !# JJT(=sum(iba)) = 10056 MEAN GRV = 3.99907912 !# pwbs kg_gamma = 0 ! iba( 1) = 5002, nbase( 5002, 1) = 6219 ! iba( 2) = 5054, nbase( 5054, 2) = 5709 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2014, mp_kgpm = 2014, kgpm = 40263 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5002 <> !|| ik = 2 iba( 2) = 5054 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002050855844 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2050855844D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40263 newldg = 13355 Ewald sum = 0.198495638828D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 16 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.85100 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 15 m_ES_Vnonlocal_W 0.04000 8 3 4 11 betar_dot_Psi 0.03700 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03400 42 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01500 1 7 8 16 evolve_WFs_in_subspace 0.01400 2 8 9 4 m_PP_local_part 0.01400 1 9 10 12 energy_eigen_values 0.01100 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00400 4 12 13 23 m_CD_hardpart 0.00100 1 13 14 9 m_ESlhxc_potential 0.00100 2 14 15 28 m_Force_term_Elocal_and_Epc 0.00100 1 15 16 30 m_CD_wd_chgq 0.00100 1 16 <> ---- iteration(total, unitcell, ionic, elelctronic) = 7782 204 1 1 ---- TOTAL ENERGY FOR 7782 -TH ITER= -49.133109370463 edel = 0.294719D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.353801546152 HA= 212.064142030721 XC= -21.941222167155 LO= -506.550693439579 NL= 17.445223831797 EW= 198.495638827601 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 777, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 7782) >> no id subroutine name time(sec) r(%) count no(2) 1 17 decide_correction_vector 0.05600 21.54 6 1 2 21 evolve_WFs_in_subspace 0.05600 21.54 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 16.54 54 3 4 15 m_ES_Vnonlocal_W 0.04100 15.77 8 4 5 20 prepare_Hloc_phi 0.04100 15.77 6 5 6 11 betar_dot_Psi 0.03000 11.54 10 6 7 8 m_XC_cal_potential 0.02400 9.23 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.38 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00800 3.08 6 9 10 22 m_CD_softpart 0.00700 2.69 1 10 Total cputime of ( 7782 )-th iteration 0.26000 / 1689.287 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7783 204 1 2 ---- TOTAL ENERGY FOR 7783 -TH ITER= -76.119369929250 edel = -0.269863D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.701628905794 HA= 291.266187311471 XC= -24.237674399752 LO= -595.107277213907 NL= 20.762130932793 EW= 198.495638827601 PC= 0.000000000000 EN= -0.000004293249 PHYSICALLY CORRECT ENERGY = -76.119367782626 ### Warning(4202): Number of <> = 160, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7784 204 1 3 ---- TOTAL ENERGY FOR 7784 -TH ITER= -77.794827927199 edel = -0.167546D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.640988750756 HA= 290.460939340065 XC= -24.374773332150 LO= -593.672298988018 NL= 19.654677474548 EW= 198.495638827601 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7785 204 1 4 ---- TOTAL ENERGY FOR 7785 -TH ITER= -78.200195735116 edel = -0.405368D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.207043244949 HA= 287.933519065264 XC= -24.274038182183 LO= -590.470449771647 NL= 18.908091080901 EW= 198.495638827601 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7786 204 1 5 ---- TOTAL ENERGY FOR 7786 -TH ITER= -78.432446163451 edel = -0.232250D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.306765596697 HA= 284.481495250007 XC= -23.951927973782 LO= -585.377620496339 NL= 17.613202632365 EW= 198.495638827601 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7787 204 1 6 ---- TOTAL ENERGY FOR 7787 -TH ITER= -78.460220541345 edel = -0.277744D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.326354981711 HA= 283.901656654028 XC= -23.956770153679 LO= -584.824204197528 NL= 17.597103346522 EW= 198.495638827601 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7788 204 1 7 ---- TOTAL ENERGY FOR 7788 -TH ITER= -78.528280103155 edel = -0.680596D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.309607786797 HA= 281.345948610962 XC= -23.952067875864 LO= -582.222874888971 NL= 17.495467436321 EW= 198.495638827601 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7789 204 1 8 ---- TOTAL ENERGY FOR 7789 -TH ITER= -78.543126728292 edel = -0.148466D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.257195818228 HA= 280.665488574499 XC= -23.932695854621 LO= -581.474388258838 NL= 17.445634164839 EW= 198.495638827601 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 188, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7790 204 1 9 ---- TOTAL ENERGY FOR 7790 -TH ITER= -78.576562979957 edel = -0.334363D-01 : SOLVER = SUBMAT + RMM3 KI= 30.167234752911 HA= 278.480679758184 XC= -23.897721662604 LO= -579.237226706886 NL= 17.414832050837 EW= 198.495638827601 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 966, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 7790) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.79 8 1 2 11 betar_dot_Psi 0.03100 19.50 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02600 16.35 36 3 4 8 m_XC_cal_potential 0.02300 14.47 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.18 2 5 6 22 m_CD_softpart 0.00700 4.40 1 6 7 12 energy_eigen_values 0.00500 3.14 2 7 8 10 modified_gram_schmidt 0.00300 1.89 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 10 25 m_CD_mix_pulay 0.00100 0.63 1 10 Total cputime of ( 7790 )-th iteration 0.15900 / 1691.275 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7791 204 1 10 ---- TOTAL ENERGY FOR 7791 -TH ITER= -78.586730324915 edel = -0.101673D-01 : SOLVER = SUBMAT + RMM3 KI= 30.123560561785 HA= 277.384445831291 XC= -23.881870227464 LO= -578.105064879569 NL= 17.396559561441 EW= 198.495638827601 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 353, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7792 204 1 11 ---- TOTAL ENERGY FOR 7792 -TH ITER= -78.590322553644 edel = -0.359223D-02 : SOLVER = SUBMAT + RMM3 KI= 30.133004902446 HA= 277.305582723023 XC= -23.885569502459 LO= -578.043305376925 NL= 17.404325872671 EW= 198.495638827601 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2975, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7793 204 1 12 ---- TOTAL ENERGY FOR 7793 -TH ITER= -78.593483793630 edel = -0.316124D-02 : SOLVER = SUBMAT + RMM3 KI= 30.145789222181 HA= 276.089044137532 XC= -23.889667598733 LO= -576.850972877103 NL= 17.416684494892 EW= 198.495638827601 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3688, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7794 204 1 13 ---- TOTAL ENERGY FOR 7794 -TH ITER= -78.601850092610 edel = -0.836630D-02 : SOLVER = SUBMAT + RMM3 KI= 30.105282213874 HA= 274.944718644268 XC= -23.873488638863 LO= -575.675649435814 NL= 17.401648296323 EW= 198.495638827601 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3969, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7795 204 1 14 ---- TOTAL ENERGY FOR 7795 -TH ITER= -78.603002268063 edel = -0.115218D-02 : SOLVER = SUBMAT + RMM3 KI= 30.060755960007 HA= 274.004118767237 XC= -23.854920031242 LO= -574.694549837058 NL= 17.385954045393 EW= 198.495638827601 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4044, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7796 204 1 15 ---- TOTAL ENERGY FOR 7796 -TH ITER= -78.603949445466 edel = -0.947177D-03 : SOLVER = SUBMAT + RMM3 KI= 30.043536566488 HA= 273.803881334991 XC= -23.849038552038 LO= -574.467882867119 NL= 17.369915244612 EW= 198.495638827601 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2224, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7797 204 1 16 ---- TOTAL ENERGY FOR 7797 -TH ITER= -78.604676538343 edel = -0.727093D-03 : SOLVER = SUBMAT + RMM3 KI= 30.043910091412 HA= 274.315460991310 XC= -23.849263743750 LO= -574.981325475685 NL= 17.370902770769 EW= 198.495638827601 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1027, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7798 204 1 17 ---- TOTAL ENERGY FOR 7798 -TH ITER= -78.604959080792 edel = -0.282542D-03 : SOLVER = SUBMAT + RMM3 KI= 30.044063361842 HA= 274.390601865603 XC= -23.849954955302 LO= -575.055799866433 NL= 17.370491685898 EW= 198.495638827601 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7799 204 1 18 ---- TOTAL ENERGY FOR 7799 -TH ITER= -78.604817452204 edel = 0.141629D-03 : SOLVER = SUBMAT + RMM3 KI= 30.050188551222 HA= 274.565409334418 XC= -23.852680371598 LO= -575.236452122195 NL= 17.373078328348 EW= 198.495638827601 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7800 204 1 19 ---- TOTAL ENERGY FOR 7800 -TH ITER= -78.604971390726 edel = -0.153939D-03 : SOLVER = SUBMAT + RMM3 KI= 30.045427188264 HA= 274.440338272581 XC= -23.850571266017 LO= -575.106823494590 NL= 17.371019081435 EW= 198.495638827601 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7801 204 1 20 ---- TOTAL ENERGY FOR 7801 -TH ITER= -78.605024552968 edel = -0.531622D-04 : SOLVER = SUBMAT + RMM3 KI= 30.044356958698 HA= 274.364669371981 XC= -23.850062833388 LO= -575.031457855712 NL= 17.371830977853 EW= 198.495638827601 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7802 204 1 21 ---- TOTAL ENERGY FOR 7802 -TH ITER= -78.605034332667 edel = -0.977970D-05 : SOLVER = SUBMAT + RMM3 KI= 30.042617215184 HA= 274.303518821538 XC= -23.849356153564 LO= -574.968354472441 NL= 17.370901429015 EW= 198.495638827601 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7803 204 1 22 ---- TOTAL ENERGY FOR 7803 -TH ITER= -78.605033786622 edel = 0.546045D-06 : SOLVER = SUBMAT + RMM3 KI= 30.042086596981 HA= 274.274924046035 XC= -23.849120729929 LO= -574.939407364744 NL= 17.370844837435 EW= 198.495638827601 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7804 204 1 23 ---- TOTAL ENERGY FOR 7804 -TH ITER= -78.605034918284 edel = -0.113166D-05 : SOLVER = SUBMAT + RMM3 KI= 30.042098990480 HA= 274.277607327278 XC= -23.849134086354 LO= -574.942037645964 NL= 17.370791668676 EW= 198.495638827601 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7805 204 1 24 ---- TOTAL ENERGY FOR 7805 -TH ITER= -78.605036273251 edel = -0.135497D-05 : SOLVER = SUBMAT + RMM3 KI= 30.042593743408 HA= 274.291008403634 XC= -23.849339765528 LO= -574.956001783296 NL= 17.371064300930 EW= 198.495638827601 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 7805) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 24.10 8 1 2 8 m_XC_cal_potential 0.03000 18.07 2 2 3 11 betar_dot_Psi 0.03000 18.07 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02500 15.06 36 4 5 16 evolve_WFs_in_subspace 0.01300 7.83 2 5 6 22 m_CD_softpart 0.00700 4.22 1 6 7 12 energy_eigen_values 0.00500 3.01 2 7 8 10 modified_gram_schmidt 0.00300 1.81 2 8 9 23 m_CD_hardpart 0.00100 0.60 1 9 10 25 m_CD_mix_pulay 0.00100 0.60 1 10 Total cputime of ( 7805 )-th iteration 0.16600 / 1693.679 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7806 204 1 25 ---- TOTAL ENERGY FOR 7806 -TH ITER= -78.605036423047 edel = -0.149797D-06 : SOLVER = SUBMAT + RMM3 KI= 30.042582348888 HA= 274.291347260327 XC= -23.849334041251 LO= -574.956328631043 NL= 17.371057812430 EW= 198.495638827601 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7807 204 1 26 ---- TOTAL ENERGY FOR 7807 -TH ITER= -78.605036600551 edel = -0.177503D-06 : SOLVER = SUBMAT + RMM3 KI= 30.042745912906 HA= 274.302908809613 XC= -23.849398167786 LO= -574.968078573156 NL= 17.371146590273 EW= 198.495638827601 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7808 204 1 27 ---- TOTAL ENERGY FOR 7808 -TH ITER= -78.605036647861 edel = -0.473103D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042699985635 HA= 274.301858162532 XC= -23.849377414129 LO= -574.966957008681 NL= 17.371100799181 EW= 198.495638827601 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7809 204 1 28 ---- TOTAL ENERGY FOR 7809 -TH ITER= -78.605036674326 edel = -0.264655D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042649147968 HA= 274.299968325487 XC= -23.849358533515 LO= -574.965004168716 NL= 17.371069726848 EW= 198.495638827601 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7810 204 1 29 ---- TOTAL ENERGY FOR 7810 -TH ITER= -78.605036690932 edel = -0.166050D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042671266459 HA= 274.300719920264 XC= -23.849367300208 LO= -574.965787491761 NL= 17.371088086713 EW= 198.495638827601 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7811 204 1 30 ---- TOTAL ENERGY FOR 7811 -TH ITER= -78.605036698979 edel = -0.804729D-08 : SOLVER = SUBMAT + RMM3 KI= 30.042656508475 HA= 274.299408942740 XC= -23.849361177504 LO= -574.964462336067 NL= 17.371082535777 EW= 198.495638827601 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7812 204 1 31 ---- TOTAL ENERGY FOR 7812 -TH ITER= -78.605036701117 edel = -0.213771D-08 : SOLVER = SUBMAT + RMM3 KI= 30.042648943147 HA= 274.299538695879 XC= -23.849358322307 LO= -574.964584116078 NL= 17.371079270642 EW= 198.495638827601 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7813 204 1 32 ---- TOTAL ENERGY FOR 7813 -TH ITER= -78.605036701927 edel = -0.810701D-09 : SOLVER = SUBMAT + RMM3 KI= 30.042650313050 HA= 274.299672161504 XC= -23.849358909906 LO= -574.964721092907 NL= 17.371081998731 EW= 198.495638827601 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.8107D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.100329875628D-02 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 7813 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.315444 5.384758 12.043477 0.000052 0.000000 0.001002 0.001003 !forc 2 11 9.901893 1.794919 33.322364 -0.000052 0.000000 -0.001002 0.001003 !forc 3 2 8.436379 5.384758 10.628577 -0.000102 0.000000 0.000789 0.000796 !forc 4 12 5.780958 1.794919 34.737263 0.000102 0.000000 -0.000789 0.000796 !forc 5 3 3.824816 1.794919 9.299776 0.000007 0.000000 0.000706 0.000706 !forc 6 13 10.392521 5.384758 36.066064 -0.000007 0.000000 -0.000706 0.000706 !forc 7 4 10.508551 1.794919 9.128276 -0.000029 0.000000 0.000682 0.000683 !forc 8 14 3.708785 5.384758 36.237565 0.000029 0.000000 -0.000682 0.000683 !forc 9 5 0.064474 1.794919 6.858427 -0.000014 0.000000 0.000604 0.000604 !forc 10 15 -0.134247 5.384758 38.528031 0.000014 0.000000 -0.000604 0.000604 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 40263 newldg = 13355 Ewald sum = 0.198303012504D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 7813) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 19.81 8 1 2 11 betar_dot_Psi 0.03600 17.39 12 2 3 8 m_XC_cal_potential 0.03500 16.91 3 3 4 13 m_ES_WF_in_Rspace(1) 0.03100 14.98 42 4 5 26 m_Force_term_drv_of_flmt 0.01500 7.25 1 5 6 16 evolve_WFs_in_subspace 0.01200 5.80 2 6 7 12 energy_eigen_values 0.01000 4.83 4 7 8 22 m_CD_softpart 0.00700 3.38 1 8 9 10 modified_gram_schmidt 0.00600 2.90 4 9 10 25 m_CD_mix_pulay 0.00100 0.48 1 10 Total cputime of ( 7813 )-th iteration 0.20700 / 1695.016 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7814 204 2 1 ---- TOTAL ENERGY FOR 7814 -TH ITER= -78.605059957770 edel = -0.232558D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.039528503077 HA= 274.109410734732 XC= -23.848072619588 LO= -574.578970455618 NL= 17.370031375703 EW= 198.303012503925 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 7814) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.31 6 1 2 17 decide_correction_vector 0.05500 21.15 6 2 3 15 m_ES_Vnonlocal_W 0.04300 16.54 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04200 16.15 54 4 5 20 prepare_Hloc_phi 0.04000 15.38 6 5 6 11 betar_dot_Psi 0.02900 11.15 10 6 7 8 m_XC_cal_potential 0.02300 8.85 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.00 2 8 9 22 m_CD_softpart 0.00800 3.08 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.69 6 10 Total cputime of ( 7814 )-th iteration 0.26000 / 1695.277 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7815 204 2 2 ---- TOTAL ENERGY FOR 7815 -TH ITER= -78.605060021344 edel = -0.635742D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.039406397732 HA= 274.100266238148 XC= -23.848032694249 LO= -574.569859068711 NL= 17.370146601812 EW= 198.303012503925 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7816 204 2 3 ---- TOTAL ENERGY FOR 7816 -TH ITER= -78.605060107608 edel = -0.862639D-07 : SOLVER = SUBMAT + RMM3 KI= 30.039449194560 HA= 274.102206708250 XC= -23.848052360544 LO= -574.571861431844 NL= 17.370185278044 EW= 198.303012503925 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 7816) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.16 8 1 2 11 betar_dot_Psi 0.03000 18.87 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02600 16.35 36 3 4 8 m_XC_cal_potential 0.02400 15.09 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.18 2 5 6 22 m_CD_softpart 0.00700 4.40 1 6 7 12 energy_eigen_values 0.00500 3.14 2 7 8 10 modified_gram_schmidt 0.00300 1.89 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 7816 )-th iteration 0.15900 / 1695.695 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7817 204 2 4 ---- TOTAL ENERGY FOR 7817 -TH ITER= -78.605060171209 edel = -0.636015D-07 : SOLVER = SUBMAT + RMM3 KI= 30.039494423040 HA= 274.104665347092 XC= -23.848068258594 LO= -574.574373056825 NL= 17.370208870153 EW= 198.303012503925 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7818 204 2 5 ---- TOTAL ENERGY FOR 7818 -TH ITER= -78.605060216277 edel = -0.450674D-07 : SOLVER = SUBMAT + RMM3 KI= 30.039569309821 HA= 274.109508917578 XC= -23.848096040207 LO= -574.579316516046 NL= 17.370261608651 EW= 198.303012503925 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7819 204 2 6 ---- TOTAL ENERGY FOR 7819 -TH ITER= -78.605060218242 edel = -0.196547D-08 : SOLVER = SUBMAT + RMM3 KI= 30.039568148327 HA= 274.109450959661 XC= -23.848094506587 LO= -574.579259363531 NL= 17.370262039964 EW= 198.303012503925 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1965D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.938996642945D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 7819 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.315625 5.384758 12.046984 0.000011 0.000000 0.000939 0.000939 !forc 2 11 9.901711 1.794919 33.318857 -0.000011 0.000000 -0.000939 0.000939 !forc 3 2 8.436021 5.384758 10.631339 -0.000055 0.000000 0.000742 0.000744 !forc 4 12 5.781315 1.794919 34.734501 0.000055 0.000000 -0.000742 0.000744 !forc 5 3 3.824842 1.794919 9.302247 0.000027 0.000000 0.000722 0.000723 !forc 6 13 10.392495 5.384758 36.063594 -0.000027 0.000000 -0.000722 0.000723 !forc 7 4 10.508450 1.794919 9.130663 -0.000059 0.000000 0.000660 0.000663 !forc 8 14 3.708887 5.384758 36.235177 0.000059 0.000000 -0.000660 0.000663 !forc 9 5 0.064423 1.794919 6.860540 -0.000016 0.000000 0.000546 0.000546 !forc 10 15 -0.134197 5.384758 38.525918 0.000016 0.000000 -0.000546 0.000546 STRESS TENSOR KI 0.0042655184 0.0000000000 0.0000092467 0.0000000000 0.0042963302 -0.0000000000 0.0000092467 -0.0000000000 0.0043428848 STRESS TENSOR G1 -0.0004240489 -0.0000000000 -0.0000045458 -0.0000000000 -0.0004223913 0.0000000000 -0.0000045458 0.0000000000 -0.0004340883 STRESS TENSOR G2 0.0003005168 0.0000000000 0.0000030137 0.0000000000 0.0003004409 -0.0000000000 0.0000030137 -0.0000000000 0.0003065540 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014458016 -0.0000000000 0.0000000000 -0.0000000000 -0.0014458016 0.0000000000 -0.0000000000 0.0000000000 -0.0014458016 STRESS TENSOR XC -0.0015693336 -0.0000000000 -0.0000015321 -0.0000000000 -0.0015677520 0.0000000000 -0.0000015321 0.0000000000 -0.0015733359 STRESS TENSOR LO -0.1189100277 -0.0000000000 0.0010488548 -0.0000000000 -0.1209122200 0.0000000000 0.0010488548 0.0000000000 0.1144822679 STRESS TENSOR HA 0.0573366621 0.0000000000 -0.0003407156 0.0000000000 0.0581707263 -0.0000000000 -0.0003407156 -0.0000000000 -0.0566297241 STRESS TENSOR NL 0.0052313201 0.0000000000 -0.0000532019 0.0000000000 0.0052374457 -0.0000000000 -0.0000532019 -0.0000000000 0.0052018819 STRESS TENSOR EW 0.0536380575 0.0000000000 -0.0006628037 0.0000000000 0.0547834499 -0.0000000000 -0.0006628037 -0.0000000000 -0.0658268953 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000078032 0.0000000000 -0.0000001518 0.0000000000 0.0000079802 0.0000000000 -0.0000001518 0.0000000000 -0.0000029207 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000078032 0.0000000000 -0.0000001518 0.0000000000 0.0000079802 0.0000000000 -0.0000001518 0.0000000000 -0.0000029207 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.31562547 5.38475800 12.04698372 0.3033612 0.7500000 0.2655690 !ion 2 8.43602126 5.38475800 10.63133936 0.5916091 0.7500000 0.2345091 !ion 3 3.82484206 1.79491933 9.30224686 0.2687143 0.2500000 0.2050785 !ion 4 10.50844954 1.79491933 9.13066311 0.7365037 0.2500000 0.2015105 !ion 5 0.06442344 1.79491933 6.86053978 0.0052474 0.2500000 0.1511607 !ion 6 7.01311866 1.79491933 6.18531703 0.4915370 0.2500000 0.1365044 !ion 7 0.00006800 5.38475800 4.20293467 0.0004570 0.7500000 0.0926035 !ion 8 7.15793804 5.38475800 3.60162462 0.5013954 0.7500000 0.0795824 !ion 9 3.38429323 5.38475800 1.29876828 0.2370177 0.7500000 0.0287234 !ion 10 10.91507713 5.38475800 1.28499431 0.7641207 0.7500000 0.0286594 !ion 11 9.90171126 1.79491933 33.31885670 0.6966388 0.2500000 0.7344310 !ion 12 5.78131547 1.79491933 34.73450106 0.4083909 0.2500000 0.7654909 !ion 13 10.39249467 5.38475800 36.06359355 0.7312857 0.7500000 0.7949215 !ion 14 3.70888719 5.38475800 36.23517731 0.2634963 0.7500000 0.7984895 !ion 15 -0.13419663 5.38475800 38.52591847 -0.0052474 0.7500000 0.8488393 !ion 16 7.20421807 5.38475800 39.18052339 0.5084630 0.7500000 0.8634956 !ion 17 -0.06984120 1.79491933 41.18352358 -0.0004570 0.2500000 0.9073965 !ion 18 7.05939869 1.79491933 41.76421579 0.4986046 0.2500000 0.9204176 !ion 19 10.83304350 1.79491933 44.06707214 0.7629823 0.2500000 0.9712766 !ion 20 3.30225960 1.79491933 44.08084611 0.2358793 0.2500000 0.9713406 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05767081 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.008405 0.019540 0.026499 0.073781 0.085071 0.101488 ik = 2 0.032411 0.045467 0.052116 0.101990 0.103418 0.132956 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.04100 8 2 3 11 betar_dot_Psi 0.03000 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02800 36 4 5 26 m_Force_term_drv_of_flmt 0.01500 1 5 6 16 evolve_WFs_in_subspace 0.01300 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00600 2 8 9 10 modified_gram_schmidt 0.00300 2 9 10 23 m_CD_hardpart 0.00100 1 10 11 30 m_CD_wd_chgq 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303361 0.750000 0.265569 4.3156 5.3848 12.0470 1 1 1 !** 2 0.591609 0.750000 0.234509 8.4360 5.3848 10.6313 1 1 1 !** 3 0.268714 0.250000 0.205079 3.8248 1.7949 9.3022 1 1 1 !** 4 0.736504 0.250000 0.201511 10.5084 1.7949 9.1307 1 1 1 !** 5 0.005247 0.250000 0.151161 0.0644 1.7949 6.8605 1 1 1 !** 6 0.491537 0.250000 0.136504 7.0131 1.7949 6.1853 1 1 1 !** 7 0.000457 0.750000 0.092603 0.0001 5.3848 4.2029 1 1 1 !** 8 0.501395 0.750000 0.079582 7.1579 5.3848 3.6016 1 1 1 !** 9 0.237018 0.750000 0.028723 3.3843 5.3848 1.2988 1 1 1 !** 10 0.764121 0.750000 0.028659 10.9151 5.3848 1.2850 1 1 1 !** 11 0.696639 0.250000 0.734431 9.9017 1.7949 33.3189 1 1 1 !** 12 0.408391 0.250000 0.765491 5.7813 1.7949 34.7345 1 1 1 !** 13 0.731286 0.750000 0.794921 10.3925 5.3848 36.0636 1 1 1 !** 14 0.263496 0.750000 0.798489 3.7089 5.3848 36.2352 1 1 1 !** 15 -0.005247 0.750000 0.848839 -0.1342 5.3848 38.5259 1 1 1 !** 16 0.508463 0.750000 0.863496 7.2042 5.3848 39.1805 1 1 1 !** 17 -0.000457 0.250000 0.907397 -0.0698 1.7949 41.1835 1 1 1 !** 18 0.498605 0.250000 0.920418 7.0594 1.7949 41.7642 1 1 1 !** 19 0.762982 0.250000 0.971277 10.8330 1.7949 44.0671 1 1 1 !** 20 0.235879 0.250000 0.971341 3.3023 1.7949 44.0808 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2871099231 -0.0000000000 -0.0206178364 b_vector -0.0000000000 7.1796773383 -0.0000000000 c_vector -0.0697731917 0.0000000000 45.3864582533 -- stress tensor obtained from iteration_unit_cell 204 -- -0.0000078032 0.0000000000 -0.0000001518 0.0000000000 0.0000079802 0.0000000000 -0.0000001518 0.0000000000 -0.0000029207 -- current cps and pos -- 4.3156254718 5.3847580038 12.0469837176 0.3033612183 0.7500000000 0.2655690449 8.4360212644 5.3847580038 10.6313393593 0.5916090628 0.7500000000 0.2345090908 3.8248420624 1.7949193346 9.3022468635 0.2687143212 0.2500000000 0.2050785086 10.5084495431 1.7949193346 9.1306631053 0.7365037178 0.2500000000 0.2015105071 0.0644234390 1.7949193346 6.8605397849 0.0052474155 0.2500000000 0.1511606818 7.0131186591 1.7949193346 6.1853170266 0.4915369900 0.2500000000 0.1365044045 0.0000680039 5.3847580038 4.2029346711 0.0004570025 0.7500000000 0.0926034825 7.1579380448 5.3847580038 3.6016246224 0.5013953697 0.7500000000 0.0795823787 3.3842932330 5.3847580038 1.2987682814 0.2370176598 0.7500000000 0.0287234370 10.9150771271 5.3847580038 1.2849943086 0.7641207245 0.7500000000 0.0286594036 9.9017112596 1.7949193346 33.3188566993 0.6966387817 0.2500000000 0.7344309551 5.7813154670 1.7949193346 34.7345010576 0.4083909372 0.2500000000 0.7654909092 10.3924946690 5.3847580038 36.0635935534 0.7312856788 0.7500000000 0.7949214914 3.7088871883 5.3847580038 36.2351773116 0.2634962822 0.7500000000 0.7984894929 -0.1341966307 5.3847580038 38.5259184684 -0.0052474155 0.7500000000 0.8488393182 7.2042180723 5.3847580038 39.1805233903 0.5084630100 0.7500000000 0.8634955955 -0.0698411957 1.7949193346 41.1835235822 -0.0004570025 0.2500000000 0.9073965175 7.0593986866 1.7949193346 41.7642157945 0.4986046303 0.2500000000 0.9204176213 10.8330434984 1.7949193346 44.0670721355 0.7629823402 0.2500000000 0.9712765630 3.3022596043 1.7949193346 44.0808461083 0.2358792755 0.2500000000 0.9713405964 -- max. stress : 0.0000079802 -- -- force acting on the unit cell -- a_vector -0.0001114823 -0.0000000000 -0.0000021091 b_vector 0.0000000000 0.0000572951 0.0000000000 c_vector -0.0000063469 0.0000000000 -0.0001325498 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0016972763 -0.0000000000 0.0001268686 b_vector -0.0000000000 -0.0008708893 0.0000000000 c_vector 0.0003798217 -0.0000000000 -0.0103342881 max: 0.0103342881 -- new lattice -- a_vector 14.2888071994 -0.0000000000 -0.0204909679 b_vector -0.0000000000 7.1788064491 -0.0000000000 c_vector -0.0693933700 0.0000000000 45.3761239652 -- new cps and pos -- 4.3162412284 5.3841048368 12.0442777376 0.3033612183 0.7500000000 0.2655690449 8.4371144601 5.3841048368 10.6289909314 0.5916090628 0.7500000000 0.2345090908 3.8253760382 1.7947016123 9.3001616145 0.2687143212 0.2500000000 0.2050785086 10.5097761315 1.7947016123 9.1286740768 0.7365037178 0.2500000000 0.2015105071 0.0644897594 1.7947016123 6.8589783126 0.0052474155 0.2500000000 0.1511606818 7.0140047805 1.7947016123 6.1839687114 0.4915369900 0.2500000000 0.1365044045 0.0001039524 5.3841048368 4.2019777380 0.0004570025 0.7500000000 0.0926034825 7.1588192783 5.3841048368 3.6008658064 0.5013953697 0.7500000000 0.0795823787 3.3847064272 5.3841048368 1.2985015153 0.2370176598 0.7500000000 0.0287234370 10.9163849365 5.3841048368 1.2847950770 0.7641207245 0.7500000000 0.0286594036 9.9031726009 1.7947016123 33.3113552597 0.6966387817 0.2500000000 0.7344309551 5.7822993693 1.7947016123 34.7266420660 0.4083909372 0.2500000000 0.7654909092 10.3940377912 5.3841048368 36.0554713829 0.7312856788 0.7500000000 0.7949214914 3.7096376979 5.3841048368 36.2269589205 0.2634962822 0.7500000000 0.7984894929 -0.1338831294 5.3841048368 38.5171456526 -0.0052474155 0.7500000000 0.8488393182 7.2054090489 5.3841048368 39.1716642860 0.5084630100 0.7500000000 0.8634955955 -0.0694973224 1.7947016123 41.1741462272 -0.0004570025 0.2500000000 0.9073965175 7.0605945510 1.7947016123 41.7547671909 0.4986046303 0.2500000000 0.9204176213 10.8347074022 1.7947016123 44.0571314821 0.7629823402 0.2500000000 0.9712765630 3.3030288929 1.7947016123 44.0708379204 0.2358792755 0.2500000000 0.9713405964 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4397 0.0000 0.0002 14.2888 -0.0000 -0.0694 0.0000 0.8752 0.0000 -0.0000 7.1788 0.0000 0.0007 -0.0000 0.1385 -0.0205 -0.0000 45.3761 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.28882 a2= 7.17881 a3= 45.37618 a.u. a = 90.00000 b = 90.16979 g = 90.00000 deg. axis angle 19.35118 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4397 0.0000 0.0002 14.2888 -0.0000 -0.0694 0.0000 0.8752 0.0000 -0.0000 7.1788 0.0000 0.0007 -0.0000 0.1385 -0.0205 -0.0000 45.3761 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.316241228 5.384104837 12.044277738 0.000000000 2 8.437114460 5.384104837 10.628990931 0.000000000 3 3.825376038 1.794701612 9.300161614 0.000000000 4 10.509776131 1.794701612 9.128674077 0.000000000 5 0.064489759 1.794701612 6.858978313 0.000000000 6 7.014004780 1.794701612 6.183968711 0.000000000 7 0.000103952 5.384104837 4.201977738 0.000000000 8 7.158819278 5.384104837 3.600865806 0.000000000 9 3.384706427 5.384104837 1.298501515 0.000000000 10 10.916384937 5.384104837 1.284795077 0.000000000 11 9.903172601 1.794701612 33.311355260 0.000000000 12 5.782299369 1.794701612 34.726642066 0.000000000 13 10.394037791 5.384104837 36.055471383 0.000000000 14 3.709637698 5.384104837 36.226958921 0.000000000 15 -0.133883129 5.384104837 38.517145653 0.000000000 16 7.205409049 5.384104837 39.171664286 0.000000000 17 -0.069497322 1.794701612 41.174146227 0.000000000 18 7.060594551 1.794701612 41.754767191 0.000000000 19 10.834707402 1.794701612 44.057131482 0.000000000 20 3.303028893 1.794701612 44.070837920 0.000000000 === Symmetrized internal coordinates === 1 0.303361218 0.750000000 0.265569045 2 0.591609063 0.750000000 0.234509091 3 0.268714321 0.250000000 0.205078509 4 0.736503718 0.250000000 0.201510507 5 0.005247416 0.250000000 0.151160682 6 0.491536990 0.250000000 0.136504404 7 0.000457002 0.750000000 0.092603483 8 0.501395370 0.750000000 0.079582379 9 0.237017660 0.750000000 0.028723437 10 0.764120724 0.750000000 0.028659404 11 0.696638782 0.250000000 0.734430955 12 0.408390937 0.250000000 0.765490909 13 0.731285679 0.750000000 0.794921491 14 0.263496282 0.750000000 0.798489493 15 -0.005247416 0.750000000 0.848839318 16 0.508463010 0.750000000 0.863495596 17 -0.000457002 0.250000000 0.907396517 18 0.498604630 0.250000000 0.920417621 19 0.762982340 0.250000000 0.971276563 20 0.235879276 0.250000000 0.971340596 === Lattice parameters === a ,b ,c = 14.28882189 7.17880645 45.37617703 Bohr alpha,beta,gamma = 90.00000000 90.16978732 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 3.5894 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 3.5894 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 -0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 58 KNXP,KNYP,KNZP = 19 10 58 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 58 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5043 40255 40255 !pwBS kgp_reduced = 40255 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40255 !kgp = 40255 !kgp_reduced = 40255 !|| ista_kngp, iend_kngp = 1, 2013, mp_kngp = 2013, kngp = 40255 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 782 n_rGpv = 19 10 58 mmdim = 38 20 116 !pwBS: g_list size = 38 20 116 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 131151744 173246656 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 173157120 173239872 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1098 -0.3282 0.0691 -0.2500 -0.3750 0.5000 0.5000 2 -0.1098 -0.1094 0.0691 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5054 5054 6217 !# JJT(=sum(iba)) = 10056 MEAN GRV = 3.99963940 !# pwbs kg_gamma = 0 ! iba( 1) = 5002, nbase( 5002, 1) = 6217 ! iba( 2) = 5054, nbase( 5054, 2) = 5709 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2013, mp_kgpm = 2013, kgpm = 40255 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5002 <> !|| ik = 2 iba( 2) = 5054 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002051328030 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2051328030D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40255 newldg = 13341 Ewald sum = 0.198234560565D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 14 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.85000 1 1 2 8 m_XC_cal_potential 0.08700 4 2 3 15 m_ES_Vnonlocal_W 0.04100 8 3 4 13 m_ES_WF_in_Rspace(1) 0.03400 42 4 5 11 betar_dot_Psi 0.03400 12 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01500 1 7 8 16 evolve_WFs_in_subspace 0.01300 2 8 9 4 m_PP_local_part 0.01300 1 9 10 12 energy_eigen_values 0.01200 4 10 11 10 modified_gram_schmidt 0.00700 4 11 12 22 m_CD_softpart 0.00700 1 12 13 23 m_CD_hardpart 0.00100 1 13 14 30 m_CD_wd_chgq 0.00100 1 14 <> ---- iteration(total, unitcell, ionic, elelctronic) = 7820 205 1 1 ---- TOTAL ENERGY FOR 7820 -TH ITER= -49.054049091969 edel = 0.295510D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.296568360255 HA= 211.104757599824 XC= -21.925274161790 LO= -505.235941299864 NL= 17.471282029672 EW= 198.234560565100 PC= 0.000000000000 EN= -0.000002185166 PHYSICALLY CORRECT ENERGY = -49.054047999385 ### Warning(4202): Number of <> = 972, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 7820) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06100 23.74 6 1 2 17 decide_correction_vector 0.05400 21.01 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04100 15.95 54 3 4 20 prepare_Hloc_phi 0.04000 15.56 6 4 5 15 m_ES_Vnonlocal_W 0.03600 14.01 8 5 6 11 betar_dot_Psi 0.02400 9.34 10 6 7 8 m_XC_cal_potential 0.02400 9.34 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.84 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00900 3.50 6 9 10 22 m_CD_softpart 0.00800 3.11 1 10 Total cputime of ( 7820 )-th iteration 0.25700 / 1697.493 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7821 205 1 2 ---- TOTAL ENERGY FOR 7821 -TH ITER= -76.027613167502 edel = -0.269736D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.734020686713 HA= 292.804914106047 XC= -24.248278429578 LO= -596.307273759549 NL= 20.754681248529 EW= 198.234560565100 PC= 0.000000000000 EN= -0.000237584763 PHYSICALLY CORRECT ENERGY = -76.027494375120 ### Warning(4202): Number of <> = 312, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7822 205 1 3 ---- TOTAL ENERGY FOR 7822 -TH ITER= -77.772231761836 edel = -0.174462D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.646455877285 HA= 290.505982528205 XC= -24.372887221415 LO= -593.423691626664 NL= 19.637348115653 EW= 198.234560565100 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 26, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7823 205 1 4 ---- TOTAL ENERGY FOR 7823 -TH ITER= -78.205445500765 edel = -0.433214D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.207540436650 HA= 287.493520097280 XC= -24.272340347033 LO= -589.767560863667 NL= 18.898834610903 EW= 198.234560565100 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7824 205 1 5 ---- TOTAL ENERGY FOR 7824 -TH ITER= -78.436737597187 edel = -0.231292D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.308394713997 HA= 284.057402381656 XC= -23.952333646987 LO= -584.701283946118 NL= 17.616522335165 EW= 198.234560565100 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7825 205 1 6 ---- TOTAL ENERGY FOR 7825 -TH ITER= -78.464624509491 edel = -0.278869D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.319821229067 HA= 283.471808367404 XC= -23.954363533400 LO= -584.127335973986 NL= 17.590884836325 EW= 198.234560565100 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 7825) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06700 24.63 6 1 2 17 decide_correction_vector 0.06100 22.43 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04600 16.91 54 3 4 20 prepare_Hloc_phi 0.04200 15.44 6 4 5 15 m_ES_Vnonlocal_W 0.03400 12.50 8 5 6 11 betar_dot_Psi 0.02700 9.93 10 6 7 8 m_XC_cal_potential 0.02300 8.46 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.51 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01300 4.78 6 9 10 22 m_CD_softpart 0.00900 3.31 1 10 Total cputime of ( 7825 )-th iteration 0.27200 / 1698.800 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7826 205 1 7 ---- TOTAL ENERGY FOR 7826 -TH ITER= -78.523961234944 edel = -0.593367D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.313685194206 HA= 281.261156122977 XC= -23.953041881475 LO= -581.873831044840 NL= 17.493509809088 EW= 198.234560565100 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 7826) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06200 23.94 6 1 2 17 decide_correction_vector 0.05400 20.85 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04600 17.76 54 3 4 20 prepare_Hloc_phi 0.03900 15.06 6 4 5 15 m_ES_Vnonlocal_W 0.03800 14.67 8 5 6 8 m_XC_cal_potential 0.02400 9.27 2 6 7 11 betar_dot_Psi 0.02200 8.49 10 7 8 16 evolve_WFs_in_subspace 0.01600 6.18 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01000 3.86 6 9 10 22 m_CD_softpart 0.00700 2.70 1 10 Total cputime of ( 7826 )-th iteration 0.25900 / 1699.058 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7827 205 1 8 ---- TOTAL ENERGY FOR 7827 -TH ITER= -78.537875353095 edel = -0.139141D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.268775270135 HA= 280.656662864738 XC= -23.936513900634 LO= -581.212476117148 NL= 17.451115964715 EW= 198.234560565100 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 183, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7828 205 1 9 ---- TOTAL ENERGY FOR 7828 -TH ITER= -78.574906602782 edel = -0.370312D-01 : SOLVER = SUBMAT + RMM3 KI= 30.175065673813 HA= 278.322872964370 XC= -23.900728869249 LO= -578.829748253137 NL= 17.423071316320 EW= 198.234560565100 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 876, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 7828) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 21.15 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02600 16.67 36 2 3 8 m_XC_cal_potential 0.02400 15.38 2 3 4 11 betar_dot_Psi 0.02400 15.38 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.62 2 5 6 10 modified_gram_schmidt 0.01100 7.05 2 6 7 22 m_CD_softpart 0.00700 4.49 1 7 8 12 energy_eigen_values 0.00500 3.21 2 8 9 23 m_CD_hardpart 0.00100 0.64 1 9 Total cputime of ( 7828 )-th iteration 0.15600 / 1699.474 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7829 205 1 10 ---- TOTAL ENERGY FOR 7829 -TH ITER= -78.585149504426 edel = -0.102429D-01 : SOLVER = SUBMAT + RMM3 KI= 30.126864419399 HA= 277.192308322274 XC= -23.883287677398 LO= -577.657473727299 NL= 17.401878593499 EW= 198.234560565100 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 247, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7830 205 1 11 ---- TOTAL ENERGY FOR 7830 -TH ITER= -78.587695920204 edel = -0.254642D-02 : SOLVER = SUBMAT + RMM3 KI= 30.138090979270 HA= 277.273065246167 XC= -23.887488774566 LO= -577.755348336339 NL= 17.409424400163 EW= 198.234560565100 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2356, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7831 205 1 12 ---- TOTAL ENERGY FOR 7831 -TH ITER= -78.590466800319 edel = -0.277088D-02 : SOLVER = SUBMAT + RMM3 KI= 30.147182531192 HA= 276.306807496504 XC= -23.889884083642 LO= -576.800733670505 NL= 17.411600361032 EW= 198.234560565100 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3082, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 7831) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03400 21.12 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02800 17.39 36 2 3 8 m_XC_cal_potential 0.02600 16.15 2 3 4 11 betar_dot_Psi 0.02100 13.04 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.32 2 5 6 10 modified_gram_schmidt 0.01200 7.45 2 6 7 22 m_CD_softpart 0.00700 4.35 1 7 8 12 energy_eigen_values 0.00500 3.11 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 10 25 m_CD_mix_pulay 0.00100 0.62 1 10 Total cputime of ( 7831 )-th iteration 0.16100 / 1699.947 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7832 205 1 13 ---- TOTAL ENERGY FOR 7832 -TH ITER= -78.599940407710 edel = -0.947361D-02 : SOLVER = SUBMAT + RMM3 KI= 30.116503079438 HA= 275.212226353059 XC= -23.877828798967 LO= -575.690002097510 NL= 17.404600491170 EW= 198.234560565100 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4093, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7833 205 1 14 ---- TOTAL ENERGY FOR 7833 -TH ITER= -78.603717465833 edel = -0.377706D-02 : SOLVER = SUBMAT + RMM3 KI= 30.076546868522 HA= 273.936927592631 XC= -23.861099796752 LO= -574.384524431674 NL= 17.393871736340 EW= 198.234560565100 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4107, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7834 205 1 15 ---- TOTAL ENERGY FOR 7834 -TH ITER= -78.603311780536 edel = 0.405685D-03 : SOLVER = SUBMAT + RMM3 KI= 30.043041408886 HA= 273.371787058288 XC= -23.849031976326 LO= -573.772839373139 NL= 17.369170536655 EW= 198.234560565100 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2001, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7835 205 1 16 ---- TOTAL ENERGY FOR 7835 -TH ITER= -78.604585615982 edel = -0.127384D-02 : SOLVER = SUBMAT + RMM3 KI= 30.043348248047 HA= 274.033273910517 XC= -23.849006900228 LO= -574.437261237631 NL= 17.370499798214 EW= 198.234560565100 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1870, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7836 205 1 17 ---- TOTAL ENERGY FOR 7836 -TH ITER= -78.604681165417 edel = -0.955494D-04 : SOLVER = SUBMAT + RMM3 KI= 30.038612376126 HA= 274.038803887920 XC= -23.847609593077 LO= -574.436992834101 NL= 17.367944432616 EW= 198.234560565100 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7837 205 1 18 ---- TOTAL ENERGY FOR 7837 -TH ITER= -78.604831879711 edel = -0.150714D-03 : SOLVER = SUBMAT + RMM3 KI= 30.049516435727 HA= 274.300868475557 XC= -23.852373358693 LO= -574.709771287342 NL= 17.372367289938 EW= 198.234560565100 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7838 205 1 19 ---- TOTAL ENERGY FOR 7838 -TH ITER= -78.604812821513 edel = 0.190582D-04 : SOLVER = SUBMAT + RMM3 KI= 30.050242166346 HA= 274.306598463740 XC= -23.852491812279 LO= -574.716408682683 NL= 17.372686478263 EW= 198.234560565100 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7839 205 1 20 ---- TOTAL ENERGY FOR 7839 -TH ITER= -78.604971907277 edel = -0.159086D-03 : SOLVER = SUBMAT + RMM3 KI= 30.046666918912 HA= 274.204743081515 XC= -23.850968979233 LO= -574.611753644598 NL= 17.371780151027 EW= 198.234560565100 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7840 205 1 21 ---- TOTAL ENERGY FOR 7840 -TH ITER= -78.605045249498 edel = -0.733422D-04 : SOLVER = SUBMAT + RMM3 KI= 30.043553558265 HA= 274.104600752385 XC= -23.849713534857 LO= -574.508899928169 NL= 17.370853337777 EW= 198.234560565100 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7841 205 1 22 ---- TOTAL ENERGY FOR 7841 -TH ITER= -78.605053189876 edel = -0.794038D-05 : SOLVER = SUBMAT + RMM3 KI= 30.041556679649 HA= 274.032828797909 XC= -23.848886084896 LO= -574.435379378045 NL= 17.370266230406 EW= 198.234560565100 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7842 205 1 23 ---- TOTAL ENERGY FOR 7842 -TH ITER= -78.605054418187 edel = -0.122831D-05 : SOLVER = SUBMAT + RMM3 KI= 30.041624883443 HA= 274.026321072062 XC= -23.848928182303 LO= -574.429022629134 NL= 17.370389872645 EW= 198.234560565100 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7843 205 1 24 ---- TOTAL ENERGY FOR 7843 -TH ITER= -78.605056178552 edel = -0.176036D-05 : SOLVER = SUBMAT + RMM3 KI= 30.042060069332 HA= 274.028913025579 XC= -23.849098402732 LO= -574.432120077918 NL= 17.370628642086 EW= 198.234560565100 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7844 205 1 25 ---- TOTAL ENERGY FOR 7844 -TH ITER= -78.605056746675 edel = -0.568123D-06 : SOLVER = SUBMAT + RMM3 KI= 30.042371169627 HA= 274.036093438133 XC= -23.849229442721 LO= -574.439652934466 NL= 17.370800457651 EW= 198.234560565100 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7845 205 1 26 ---- TOTAL ENERGY FOR 7845 -TH ITER= -78.605056905207 edel = -0.158532D-06 : SOLVER = SUBMAT + RMM3 KI= 30.042261008209 HA= 274.037375538145 XC= -23.849180935542 LO= -574.440827310494 NL= 17.370754229375 EW= 198.234560565100 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7846 205 1 27 ---- TOTAL ENERGY FOR 7846 -TH ITER= -78.605057012621 edel = -0.107413D-06 : SOLVER = SUBMAT + RMM3 KI= 30.042380302221 HA= 274.045035678819 XC= -23.849227147351 LO= -574.448610326278 NL= 17.370803914868 EW= 198.234560565100 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7847 205 1 28 ---- TOTAL ENERGY FOR 7847 -TH ITER= -78.605057042126 edel = -0.295056D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042344780942 HA= 274.043753732999 XC= -23.849211581622 LO= -574.447290405963 NL= 17.370785866418 EW= 198.234560565100 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7848 205 1 29 ---- TOTAL ENERGY FOR 7848 -TH ITER= -78.605057060573 edel = -0.184468D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042327321618 HA= 274.044052427838 XC= -23.849204828692 LO= -574.447563976163 NL= 17.370771429725 EW= 198.234560565100 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7849 205 1 30 ---- TOTAL ENERGY FOR 7849 -TH ITER= -78.605057069651 edel = -0.907831D-08 : SOLVER = SUBMAT + RMM3 KI= 30.042347107726 HA= 274.044065455659 XC= -23.849213134595 LO= -574.447604276264 NL= 17.370787212723 EW= 198.234560565100 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7850 205 1 31 ---- TOTAL ENERGY FOR 7850 -TH ITER= -78.605057074430 edel = -0.477890D-08 : SOLVER = SUBMAT + RMM3 KI= 30.042347140849 HA= 274.043588432443 XC= -23.849213195892 LO= -574.447126926148 NL= 17.370786909217 EW= 198.234560565100 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7851 205 1 32 ---- TOTAL ENERGY FOR 7851 -TH ITER= -78.605057077283 edel = -0.285266D-08 : SOLVER = SUBMAT + RMM3 KI= 30.042329705126 HA= 274.042915912400 XC= -23.849206501624 LO= -574.446437632206 NL= 17.370780873921 EW= 198.234560565100 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7852 205 1 33 ---- TOTAL ENERGY FOR 7852 -TH ITER= -78.605057078240 edel = -0.957300D-09 : SOLVER = SUBMAT + RMM3 KI= 30.042333578216 HA= 274.043078021689 XC= -23.849208274468 LO= -574.446604010580 NL= 17.370783041802 EW= 198.234560565100 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.9573D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.993761942082D-03 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 7852 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.316241 5.384105 12.044278 0.000051 0.000000 0.000992 0.000994 !forc 2 11 9.903173 1.794702 33.311355 -0.000051 0.000000 -0.000992 0.000994 !forc 3 2 8.437114 5.384105 10.628991 -0.000101 0.000000 0.000782 0.000789 !forc 4 12 5.782299 1.794702 34.726642 0.000101 0.000000 -0.000782 0.000789 !forc 5 3 3.825376 1.794702 9.300162 0.000004 0.000000 0.000700 0.000700 !forc 6 13 10.394038 5.384105 36.055471 -0.000004 0.000000 -0.000700 0.000700 !forc 7 4 10.509776 1.794702 9.128674 -0.000025 0.000000 0.000677 0.000678 !forc 8 14 3.709638 5.384105 36.226959 0.000025 0.000000 -0.000677 0.000678 !forc 9 5 0.064490 1.794702 6.858978 -0.000013 0.000000 0.000601 0.000601 !forc 10 15 -0.133883 5.384105 38.517146 0.000013 0.000000 -0.000601 0.000601 STRESS TENSOR KI 0.0042664726 -0.0000000000 0.0000092443 -0.0000000000 0.0042978419 0.0000000000 0.0000092443 0.0000000000 0.0043445784 STRESS TENSOR G1 -0.0004241303 0.0000000000 -0.0000045439 0.0000000000 -0.0004224604 0.0000000000 -0.0000045439 0.0000000000 -0.0004341887 STRESS TENSOR G2 0.0003005779 -0.0000000000 0.0000030124 -0.0000000000 0.0003004922 -0.0000000000 0.0000030124 -0.0000000000 0.0003066269 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014462146 0.0000000000 0.0000000000 0.0000000000 -0.0014462146 0.0000000000 -0.0000000000 0.0000000000 -0.0014462146 STRESS TENSOR XC -0.0015697670 0.0000000000 -0.0000015315 0.0000000000 -0.0015681828 0.0000000000 -0.0000015315 0.0000000000 -0.0015737764 STRESS TENSOR LO -0.1189077475 0.0000000000 0.0010467935 0.0000000000 -0.1209146314 0.0000000000 0.0010467935 0.0000000000 0.1144819521 STRESS TENSOR HA 0.0573351432 -0.0000000000 -0.0003396997 -0.0000000000 0.0581704009 -0.0000000000 -0.0003396997 -0.0000000000 -0.0566287210 STRESS TENSOR NL 0.0052326726 -0.0000000000 -0.0000532461 -0.0000000000 0.0052392118 0.0000000000 -0.0000532461 0.0000000000 0.0052032400 STRESS TENSOR EW 0.0536352318 -0.0000000000 -0.0006617176 -0.0000000000 0.0547840580 -0.0000000000 -0.0006617176 -0.0000000000 -0.0658295772 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000079943 -0.0000000000 -0.0000001571 -0.0000000000 0.0000086984 -0.0000000000 -0.0000001571 -0.0000000000 -0.0000023041 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000079943 -0.0000000000 -0.0000001571 -0.0000000000 0.0000086984 -0.0000000000 -0.0000001571 -0.0000000000 -0.0000023041 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.31624123 5.38410484 12.04427774 0.3033612 0.7500000 0.2655690 !ion 2 8.43711446 5.38410484 10.62899093 0.5916091 0.7500000 0.2345091 !ion 3 3.82537604 1.79470161 9.30016161 0.2687143 0.2500000 0.2050785 !ion 4 10.50977613 1.79470161 9.12867408 0.7365037 0.2500000 0.2015105 !ion 5 0.06448976 1.79470161 6.85897831 0.0052474 0.2500000 0.1511607 !ion 6 7.01400478 1.79470161 6.18396871 0.4915370 0.2500000 0.1365044 !ion 7 0.00010395 5.38410484 4.20197774 0.0004570 0.7500000 0.0926035 !ion 8 7.15881928 5.38410484 3.60086581 0.5013954 0.7500000 0.0795824 !ion 9 3.38470643 5.38410484 1.29850152 0.2370177 0.7500000 0.0287234 !ion 10 10.91638494 5.38410484 1.28479508 0.7641207 0.7500000 0.0286594 !ion 11 9.90317260 1.79470161 33.31135526 0.6966388 0.2500000 0.7344310 !ion 12 5.78229937 1.79470161 34.72664207 0.4083909 0.2500000 0.7654909 !ion 13 10.39403779 5.38410484 36.05547138 0.7312857 0.7500000 0.7949215 !ion 14 3.70963770 5.38410484 36.22695892 0.2634963 0.7500000 0.7984895 !ion 15 -0.13388313 5.38410484 38.51714565 -0.0052474 0.7500000 0.8488393 !ion 16 7.20540905 5.38410484 39.17166429 0.5084630 0.7500000 0.8634956 !ion 17 -0.06949732 1.79470161 41.17414623 -0.0004570 0.2500000 0.9073965 !ion 18 7.06059455 1.79470161 41.75476719 0.4986046 0.2500000 0.9204176 !ion 19 10.83470740 1.79470161 44.05713148 0.7629823 0.2500000 0.9712766 !ion 20 3.30302889 1.79470161 44.07083792 0.2358793 0.2500000 0.9713406 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05715141 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.008433 0.019613 0.026572 0.073826 0.085121 0.101548 ik = 2 0.032466 0.045550 0.052194 0.102063 0.103488 0.133057 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 13 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.03300 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 36 3 4 11 betar_dot_Psi 0.02200 10 4 5 16 evolve_WFs_in_subspace 0.01600 2 5 6 26 m_Force_term_drv_of_flmt 0.01500 1 6 7 10 modified_gram_schmidt 0.01100 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00500 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 23 m_CD_hardpart 0.00100 1 11 12 28 m_Force_term_Elocal_and_Epc 0.00100 1 12 13 30 m_CD_wd_chgq 0.00100 1 13 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303361 0.750000 0.265569 4.3162 5.3841 12.0443 1 1 1 !** 2 0.591609 0.750000 0.234509 8.4371 5.3841 10.6290 1 1 1 !** 3 0.268714 0.250000 0.205079 3.8254 1.7947 9.3002 1 1 1 !** 4 0.736504 0.250000 0.201511 10.5098 1.7947 9.1287 1 1 1 !** 5 0.005247 0.250000 0.151161 0.0645 1.7947 6.8590 1 1 1 !** 6 0.491537 0.250000 0.136504 7.0140 1.7947 6.1840 1 1 1 !** 7 0.000457 0.750000 0.092603 0.0001 5.3841 4.2020 1 1 1 !** 8 0.501395 0.750000 0.079582 7.1588 5.3841 3.6009 1 1 1 !** 9 0.237018 0.750000 0.028723 3.3847 5.3841 1.2985 1 1 1 !** 10 0.764121 0.750000 0.028659 10.9164 5.3841 1.2848 1 1 1 !** 11 0.696639 0.250000 0.734431 9.9032 1.7947 33.3114 1 1 1 !** 12 0.408391 0.250000 0.765491 5.7823 1.7947 34.7266 1 1 1 !** 13 0.731286 0.750000 0.794921 10.3940 5.3841 36.0555 1 1 1 !** 14 0.263496 0.750000 0.798489 3.7096 5.3841 36.2270 1 1 1 !** 15 -0.005247 0.750000 0.848839 -0.1339 5.3841 38.5171 1 1 1 !** 16 0.508463 0.750000 0.863496 7.2054 5.3841 39.1717 1 1 1 !** 17 -0.000457 0.250000 0.907397 -0.0695 1.7947 41.1741 1 1 1 !** 18 0.498605 0.250000 0.920418 7.0606 1.7947 41.7548 1 1 1 !** 19 0.762982 0.250000 0.971277 10.8347 1.7947 44.0571 1 1 1 !** 20 0.235879 0.250000 0.971341 3.3030 1.7947 44.0708 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2888071994 -0.0000000000 -0.0204909679 b_vector -0.0000000000 7.1788064491 -0.0000000000 c_vector -0.0693933700 0.0000000000 45.3761239652 -- stress tensor obtained from iteration_unit_cell 205 -- -0.0000079943 -0.0000000000 -0.0000001571 -0.0000000000 0.0000086984 -0.0000000000 -0.0000001571 -0.0000000000 -0.0000023041 -- current cps and pos -- 4.3162412284 5.3841048368 12.0442777376 0.3033612183 0.7500000000 0.2655690449 8.4371144601 5.3841048368 10.6289909314 0.5916090628 0.7500000000 0.2345090908 3.8253760382 1.7947016123 9.3001616145 0.2687143212 0.2500000000 0.2050785086 10.5097761315 1.7947016123 9.1286740768 0.7365037178 0.2500000000 0.2015105071 0.0644897594 1.7947016123 6.8589783126 0.0052474155 0.2500000000 0.1511606818 7.0140047805 1.7947016123 6.1839687114 0.4915369900 0.2500000000 0.1365044045 0.0001039524 5.3841048368 4.2019777380 0.0004570025 0.7500000000 0.0926034825 7.1588192783 5.3841048368 3.6008658064 0.5013953697 0.7500000000 0.0795823787 3.3847064272 5.3841048368 1.2985015153 0.2370176598 0.7500000000 0.0287234370 10.9163849365 5.3841048368 1.2847950770 0.7641207245 0.7500000000 0.0286594036 9.9031726009 1.7947016123 33.3113552597 0.6966387817 0.2500000000 0.7344309551 5.7822993693 1.7947016123 34.7266420660 0.4083909372 0.2500000000 0.7654909092 10.3940377912 5.3841048368 36.0554713829 0.7312856788 0.7500000000 0.7949214914 3.7096376979 5.3841048368 36.2269589205 0.2634962822 0.7500000000 0.7984894929 -0.1338831294 5.3841048368 38.5171456526 -0.0052474155 0.7500000000 0.8488393182 7.2054090489 5.3841048368 39.1716642860 0.5084630100 0.7500000000 0.8634955955 -0.0694973224 1.7947016123 41.1741462272 -0.0004570025 0.2500000000 0.9073965175 7.0605945510 1.7947016123 41.7547671909 0.4986046303 0.2500000000 0.9204176213 10.8347074022 1.7947016123 44.0571314821 0.7629823402 0.2500000000 0.9712765630 3.3030288929 1.7947016123 44.0708379204 0.2358792755 0.2500000000 0.9713405964 -- max. stress : 0.0000086984 -- -- force acting on the unit cell -- a_vector -0.0001142257 -0.0000000000 -0.0000021977 b_vector 0.0000000000 0.0000624438 0.0000000000 c_vector -0.0000065743 0.0000000000 -0.0001045406 !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0011377927 -0.0000000000 0.0000919227 b_vector -0.0000000000 -0.0005771869 0.0000000000 c_vector 0.0002752312 -0.0000000000 -0.0077776652 max: 0.0077776652 -- new lattice -- a_vector 14.2899449921 -0.0000000000 -0.0203990452 b_vector -0.0000000000 7.1782292621 -0.0000000000 c_vector -0.0691181389 0.0000000000 45.3683463001 -- new cps and pos -- 4.3166594835 5.3836719466 12.0422401163 0.3033612183 0.7500000000 0.2655690449 8.4378521328 5.3836719466 10.6272213805 0.5916090628 0.7500000000 0.2345090908 3.8257382233 1.7945573155 9.2985912834 0.2687143212 0.2500000000 0.2050785086 10.5106695820 1.7945573155 9.1271744970 0.7365037178 0.2500000000 0.2015105071 0.0645373340 1.7945573155 6.8578031178 0.0052474155 0.2500000000 0.1511606818 7.0146016179 1.7945573155 6.1829522092 0.4915369900 0.2500000000 0.1365044045 0.0001299597 5.3836719466 4.2012575411 0.0004570025 0.7500000000 0.0926034825 7.1594116659 5.3836719466 3.6002929310 0.5013953697 0.7500000000 0.0795823787 3.3849840098 5.3836719466 1.2982999013 0.2370176598 0.7500000000 0.0287234370 10.9172622355 5.3836719466 1.2846424138 0.7641207245 0.7500000000 0.0286594036 9.9041673697 1.7945573155 33.3057071386 0.6966387817 0.2500000000 0.7344309551 5.7829747205 1.7945573155 34.7207258744 0.4083909372 0.2500000000 0.7654909092 10.3950886299 5.3836719466 36.0493559714 0.7312856788 0.7500000000 0.7949214914 3.7101572713 5.3836719466 36.2207727579 0.2634962822 0.7500000000 0.7984894929 -0.1336554729 5.3836719466 38.5105431823 -0.0052474155 0.7500000000 0.8488393182 7.2062252353 5.3836719466 39.1649950456 0.5084630100 0.7500000000 0.8634955955 -0.0692480986 1.7945573155 41.1670887589 -0.0004570025 0.2500000000 0.9073965175 7.0614151874 1.7945573155 41.7476543239 0.4986046303 0.2500000000 0.9204176213 10.8358428435 1.7945573155 44.0496473536 0.7629823402 0.2500000000 0.9712765630 3.3035646178 1.7945573155 44.0633048411 0.2358792755 0.2500000000 0.9713405964 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4397 0.0000 0.0002 14.2899 -0.0000 -0.0691 0.0000 0.8753 0.0000 -0.0000 7.1782 0.0000 0.0007 -0.0000 0.1385 -0.0204 -0.0000 45.3683 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.28996 a2= 7.17823 a3= 45.36840 a.u. a = 90.00000 b = 90.16908 g = 90.00000 deg. axis angle 19.35534 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4397 0.0000 0.0002 14.2899 -0.0000 -0.0691 0.0000 0.8753 0.0000 -0.0000 7.1782 0.0000 0.0007 -0.0000 0.1385 -0.0204 -0.0000 45.3683 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.316659483 5.383671947 12.042240116 0.000000000 2 8.437852133 5.383671947 10.627221380 0.000000000 3 3.825738223 1.794557316 9.298591283 0.000000000 4 10.510669582 1.794557316 9.127174497 0.000000000 5 0.064537334 1.794557316 6.857803118 0.000000000 6 7.014601618 1.794557316 6.182952209 0.000000000 7 0.000129960 5.383671947 4.201257541 0.000000000 8 7.159411666 5.383671947 3.600292931 0.000000000 9 3.384984010 5.383671947 1.298299901 0.000000000 10 10.917262235 5.383671947 1.284642414 0.000000000 11 9.904167370 1.794557316 33.305707139 0.000000000 12 5.782974720 1.794557316 34.720725874 0.000000000 13 10.395088630 5.383671947 36.049355971 0.000000000 14 3.710157271 5.383671947 36.220772758 0.000000000 15 -0.133655473 5.383671947 38.510543182 0.000000000 16 7.206225235 5.383671947 39.164995046 0.000000000 17 -0.069248099 1.794557316 41.167088759 0.000000000 18 7.061415187 1.794557316 41.747654324 0.000000000 19 10.835842843 1.794557316 44.049647354 0.000000000 20 3.303564618 1.794557316 44.063304841 0.000000000 === Symmetrized internal coordinates === 1 0.303361218 0.750000000 0.265569045 2 0.591609063 0.750000000 0.234509091 3 0.268714321 0.250000000 0.205078509 4 0.736503718 0.250000000 0.201510507 5 0.005247416 0.250000000 0.151160682 6 0.491536990 0.250000000 0.136504404 7 0.000457002 0.750000000 0.092603483 8 0.501395370 0.750000000 0.079582379 9 0.237017660 0.750000000 0.028723437 10 0.764120724 0.750000000 0.028659404 11 0.696638782 0.250000000 0.734430955 12 0.408390937 0.250000000 0.765490909 13 0.731285679 0.750000000 0.794921491 14 0.263496282 0.750000000 0.798489493 15 -0.005247416 0.750000000 0.848839318 16 0.508463010 0.750000000 0.863495596 17 -0.000457002 0.250000000 0.907396517 18 0.498604630 0.250000000 0.920417621 19 0.762982340 0.250000000 0.971276563 20 0.235879276 0.250000000 0.971340596 === Lattice parameters === a ,b ,c = 14.28995955 7.17822926 45.36839895 Bohr alpha,beta,gamma = 90.00000000 90.16907964 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 3.5891 0.0000 1.0000 0.0000 0.5000 0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 3.5891 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 58 KNXP,KNYP,KNZP = 19 10 58 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 58 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5043 40243 40243 !pwBS kgp_reduced = 40243 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40243 !kgp = 40243 !kgp_reduced = 40243 !|| ista_kngp, iend_kngp = 1, 2013, mp_kngp = 2013, kngp = 40243 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 783 n_rGpv = 19 10 58 mmdim = 38 20 116 !pwBS: g_list size = 38 20 116 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 187434048 145767872 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 187381568 187399040 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1098 -0.3282 0.0691 -0.2500 -0.3750 0.5000 0.5000 2 -0.1098 -0.1094 0.0691 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5054 5054 6217 !# JJT(=sum(iba)) = 10055 MEAN GRV = 3.99940622 !# pwbs kg_gamma = 0 ! iba( 1) = 5001, nbase( 5001, 1) = 6217 ! iba( 2) = 5054, nbase( 5054, 2) = 5709 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2013, mp_kgpm = 2013, kgpm = 40243 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5001 <> !|| ik = 2 iba( 2) = 5054 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002051681259 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2051681259D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40243 newldg = 13333 Ewald sum = 0.198182704433D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 16 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.84700 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 15 m_ES_Vnonlocal_W 0.03300 8 3 4 13 m_ES_WF_in_Rspace(1) 0.03200 42 4 5 11 betar_dot_Psi 0.02800 12 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 16 evolve_WFs_in_subspace 0.01600 2 7 8 26 m_Force_term_drv_of_flmt 0.01500 1 8 9 4 m_PP_local_part 0.01400 1 9 10 10 modified_gram_schmidt 0.01300 4 10 11 12 energy_eigen_values 0.01100 4 11 12 22 m_CD_softpart 0.00700 1 12 13 25 m_CD_mix_pulay 0.00100 1 13 14 23 m_CD_hardpart 0.00100 1 14 15 28 m_Force_term_Elocal_and_Epc 0.00100 1 15 16 30 m_CD_wd_chgq 0.00100 1 16 <> ---- iteration(total, unitcell, ionic, elelctronic) = 7853 206 1 1 ---- TOTAL ENERGY FOR 7853 -TH ITER= -49.157248136407 edel = 0.294478D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.219958115953 HA= 210.640964229939 XC= -21.937183890101 LO= -504.845233948309 NL= 17.581542923499 EW= 198.182704432611 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1025, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 7853) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06100 23.55 6 1 2 17 decide_correction_vector 0.05500 21.24 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 16.60 54 3 4 20 prepare_Hloc_phi 0.04000 15.44 6 4 5 15 m_ES_Vnonlocal_W 0.03800 14.67 8 5 6 8 m_XC_cal_potential 0.02300 8.88 2 6 7 11 betar_dot_Psi 0.02100 8.11 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.79 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.63 6 9 10 22 m_CD_softpart 0.00800 3.09 1 10 Total cputime of ( 7853 )-th iteration 0.25900 / 1704.577 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7854 206 1 2 ---- TOTAL ENERGY FOR 7854 -TH ITER= -76.068515246987 edel = -0.269113D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.692458662838 HA= 291.919853952671 XC= -24.237612695946 LO= -595.355144934684 NL= 20.729518371012 EW= 198.182704432611 PC= 0.000000000000 EN= -0.000293035490 PHYSICALLY CORRECT ENERGY = -76.068368729242 ### Warning(4202): Number of <> = 275, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7855 206 1 3 ---- TOTAL ENERGY FOR 7855 -TH ITER= -77.774776314522 edel = -0.170626D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.637872655859 HA= 290.408635487230 XC= -24.370707799544 LO= -593.253458387021 NL= 19.620177296342 EW= 198.182704432611 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7856 206 1 4 ---- TOTAL ENERGY FOR 7856 -TH ITER= -78.210261489573 edel = -0.435485D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.206012489877 HA= 287.401220259572 XC= -24.271945464581 LO= -589.621211655749 NL= 18.892958448698 EW= 198.182704432611 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7857 206 1 5 ---- TOTAL ENERGY FOR 7857 -TH ITER= -78.432715944307 edel = -0.222454D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.310706004921 HA= 284.135506538717 XC= -23.953114713506 LO= -584.723251404791 NL= 17.614733197740 EW= 198.182704432611 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7858 206 1 6 ---- TOTAL ENERGY FOR 7858 -TH ITER= -78.459013701670 edel = -0.262978D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.321037408273 HA= 283.602761648097 XC= -23.954772495964 LO= -584.200171995377 NL= 17.589427300689 EW= 198.182704432611 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7859 206 1 7 ---- TOTAL ENERGY FOR 7859 -TH ITER= -78.525885698814 edel = -0.668720D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.319097033312 HA= 281.123668090596 XC= -23.955330783611 LO= -581.693943850658 NL= 17.497919378936 EW= 198.182704432611 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7860 206 1 8 ---- TOTAL ENERGY FOR 7860 -TH ITER= -78.541344133069 edel = -0.154584D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.259877451021 HA= 280.442257607574 XC= -23.933605316754 LO= -580.935542061856 NL= 17.442963754335 EW= 198.182704432611 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 246, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7861 206 1 9 ---- TOTAL ENERGY FOR 7861 -TH ITER= -78.578004517048 edel = -0.366604D-01 : SOLVER = SUBMAT + RMM3 KI= 30.170649566511 HA= 278.043715186761 XC= -23.899221190198 LO= -578.491832349194 NL= 17.415979836461 EW= 198.182704432611 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 893, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 7861) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03400 21.38 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02600 16.35 36 2 3 11 betar_dot_Psi 0.02500 15.72 10 3 4 8 m_XC_cal_potential 0.02300 14.47 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.43 2 5 6 10 modified_gram_schmidt 0.01200 7.55 2 6 7 22 m_CD_softpart 0.00700 4.40 1 7 8 12 energy_eigen_values 0.00500 3.14 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 7861 )-th iteration 0.15900 / 1706.559 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7862 206 1 10 ---- TOTAL ENERGY FOR 7862 -TH ITER= -78.587687319559 edel = -0.968280D-02 : SOLVER = SUBMAT + RMM3 KI= 30.122906930899 HA= 276.922323402823 XC= -23.881889842483 LO= -577.329587862476 NL= 17.395855619067 EW= 198.182704432611 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 139, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7863 206 1 11 ---- TOTAL ENERGY FOR 7863 -TH ITER= -78.589764803467 edel = -0.207748D-02 : SOLVER = SUBMAT + RMM3 KI= 30.138850797104 HA= 277.081045964417 XC= -23.887776950665 LO= -577.512146336849 NL= 17.407557289914 EW= 198.182704432611 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2563, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7864 206 1 12 ---- TOTAL ENERGY FOR 7864 -TH ITER= -78.592324953808 edel = -0.256015D-02 : SOLVER = SUBMAT + RMM3 KI= 30.147574091036 HA= 276.173100019488 XC= -23.890050957423 LO= -576.621974170812 NL= 17.416321631291 EW= 198.182704432611 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3465, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7865 206 1 13 ---- TOTAL ENERGY FOR 7865 -TH ITER= -78.601721536750 edel = -0.939658D-02 : SOLVER = SUBMAT + RMM3 KI= 30.110853023299 HA= 274.949807692184 XC= -23.875485797509 LO= -575.374800255528 NL= 17.405199368194 EW= 198.182704432611 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4156, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7866 206 1 14 ---- TOTAL ENERGY FOR 7866 -TH ITER= -78.604032735766 edel = -0.231120D-02 : SOLVER = SUBMAT + RMM3 KI= 30.073072164630 HA= 273.884826012079 XC= -23.859941576451 LO= -574.273369543453 NL= 17.388675774817 EW= 198.182704432611 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3841, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7867 206 1 15 ---- TOTAL ENERGY FOR 7867 -TH ITER= -78.604393688572 edel = -0.360953D-03 : SOLVER = SUBMAT + RMM3 KI= 30.040573300386 HA= 273.585238348788 XC= -23.847974603515 LO= -573.927191394149 NL= 17.362256227306 EW= 198.182704432611 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2324, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7868 206 1 16 ---- TOTAL ENERGY FOR 7868 -TH ITER= -78.604417010382 edel = -0.233218D-04 : SOLVER = SUBMAT + RMM3 KI= 30.040010563136 HA= 273.876240180439 XC= -23.847996539834 LO= -574.223544737700 NL= 17.368169090966 EW= 198.182704432611 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 469, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7869 206 1 17 ---- TOTAL ENERGY FOR 7869 -TH ITER= -78.604983650082 edel = -0.566640D-03 : SOLVER = SUBMAT + RMM3 KI= 30.046622265160 HA= 274.074857315211 XC= -23.851158417499 LO= -574.428199887580 NL= 17.370190642014 EW= 198.182704432611 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7870 206 1 18 ---- TOTAL ENERGY FOR 7870 -TH ITER= -78.604844709438 edel = 0.138941D-03 : SOLVER = SUBMAT + RMM3 KI= 30.052496267450 HA= 274.259025231208 XC= -23.853487060340 LO= -574.619997873190 NL= 17.374414292822 EW= 198.182704432611 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 7870) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03600 21.30 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03200 18.93 36 2 3 11 betar_dot_Psi 0.02900 17.16 10 3 4 8 m_XC_cal_potential 0.02400 14.20 2 4 5 16 evolve_WFs_in_subspace 0.01900 11.24 2 5 6 10 modified_gram_schmidt 0.01000 5.92 2 6 7 22 m_CD_softpart 0.00700 4.14 1 7 8 12 energy_eigen_values 0.00500 2.96 2 8 9 23 m_CD_hardpart 0.00100 0.59 1 9 10 25 m_CD_mix_pulay 0.00100 0.59 1 10 Total cputime of ( 7870 )-th iteration 0.16900 / 1708.011 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7871 206 1 19 ---- TOTAL ENERGY FOR 7871 -TH ITER= -78.604980410068 edel = -0.135701D-03 : SOLVER = SUBMAT + RMM3 KI= 30.047773666041 HA= 274.134002600657 XC= -23.851446678849 LO= -574.490085049126 NL= 17.372070618599 EW= 198.182704432611 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 7871) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03100 19.25 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02700 16.77 36 2 3 11 betar_dot_Psi 0.02500 15.53 10 3 4 8 m_XC_cal_potential 0.02400 14.91 2 4 5 16 evolve_WFs_in_subspace 0.01600 9.94 2 5 6 10 modified_gram_schmidt 0.01300 8.07 2 6 7 22 m_CD_softpart 0.00700 4.35 1 7 8 12 energy_eigen_values 0.00500 3.11 2 8 9 25 m_CD_mix_pulay 0.00200 1.24 1 9 Total cputime of ( 7871 )-th iteration 0.16100 / 1708.172 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7872 206 1 20 ---- TOTAL ENERGY FOR 7872 -TH ITER= -78.605029483210 edel = -0.490731D-04 : SOLVER = SUBMAT + RMM3 KI= 30.046184148635 HA= 274.050862968749 XC= -23.850779275794 LO= -574.405987614777 NL= 17.371985857366 EW= 198.182704432611 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7873 206 1 21 ---- TOTAL ENERGY FOR 7873 -TH ITER= -78.605038557589 edel = -0.907438D-05 : SOLVER = SUBMAT + RMM3 KI= 30.044187628909 HA= 273.987585242391 XC= -23.849969027397 LO= -574.340561055138 NL= 17.371014221034 EW= 198.182704432611 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7874 206 1 22 ---- TOTAL ENERGY FOR 7874 -TH ITER= -78.605037982538 edel = 0.575051D-06 : SOLVER = SUBMAT + RMM3 KI= 30.043730890920 HA= 273.971159990713 XC= -23.849785351926 LO= -574.323863701399 NL= 17.371015756543 EW= 198.182704432611 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7875 206 1 23 ---- TOTAL ENERGY FOR 7875 -TH ITER= -78.605039852476 edel = -0.186994D-05 : SOLVER = SUBMAT + RMM3 KI= 30.043963527614 HA= 273.977722857995 XC= -23.849882758972 LO= -574.330623262029 NL= 17.371075350305 EW= 198.182704432611 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 7875) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03400 20.24 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03000 17.86 36 2 3 8 m_XC_cal_potential 0.03000 17.86 2 3 4 11 betar_dot_Psi 0.02200 13.10 10 4 5 16 evolve_WFs_in_subspace 0.01500 8.93 2 5 6 10 modified_gram_schmidt 0.01400 8.33 2 6 7 22 m_CD_softpart 0.00700 4.17 1 7 8 12 energy_eigen_values 0.00500 2.98 2 8 9 25 m_CD_mix_pulay 0.00200 1.19 1 9 10 23 m_CD_hardpart 0.00100 0.60 1 10 Total cputime of ( 7875 )-th iteration 0.16800 / 1708.820 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7876 206 1 24 ---- TOTAL ENERGY FOR 7876 -TH ITER= -78.605040609657 edel = -0.757181D-06 : SOLVER = SUBMAT + RMM3 KI= 30.044249417064 HA= 273.985406075026 XC= -23.849999707180 LO= -574.338606940676 NL= 17.371206113497 EW= 198.182704432611 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 7876) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03400 19.54 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03000 17.24 36 2 3 11 betar_dot_Psi 0.02700 15.52 10 3 4 8 m_XC_cal_potential 0.02300 13.22 2 4 5 16 evolve_WFs_in_subspace 0.02100 12.07 2 5 6 10 modified_gram_schmidt 0.00800 4.60 2 6 7 12 energy_eigen_values 0.00700 4.02 2 7 8 22 m_CD_softpart 0.00700 4.02 1 8 9 25 m_CD_mix_pulay 0.00200 1.15 1 9 10 24 m_CD_convergence_check 0.00100 0.57 1 10 Total cputime of ( 7876 )-th iteration 0.17400 / 1708.994 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7877 206 1 25 ---- TOTAL ENERGY FOR 7877 -TH ITER= -78.605040722136 edel = -0.112479D-06 : SOLVER = SUBMAT + RMM3 KI= 30.044205893881 HA= 273.984833317859 XC= -23.849983851465 LO= -574.337987986471 NL= 17.371187471449 EW= 198.182704432611 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 7877) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 20.62 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02600 16.25 36 2 3 8 m_XC_cal_potential 0.02400 15.00 2 3 4 11 betar_dot_Psi 0.02400 15.00 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.38 2 5 6 10 modified_gram_schmidt 0.01400 8.75 2 6 7 22 m_CD_softpart 0.00700 4.38 1 7 8 12 energy_eigen_values 0.00500 3.12 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 10 25 m_CD_mix_pulay 0.00100 0.62 1 10 Total cputime of ( 7877 )-th iteration 0.16000 / 1709.154 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7878 206 1 26 ---- TOTAL ENERGY FOR 7878 -TH ITER= -78.605040890103 edel = -0.167967D-06 : SOLVER = SUBMAT + RMM3 KI= 30.044414672872 HA= 273.996021075079 XC= -23.850066051753 LO= -574.349415981864 NL= 17.371300962951 EW= 198.182704432611 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7879 206 1 27 ---- TOTAL ENERGY FOR 7879 -TH ITER= -78.605040937433 edel = -0.473300D-07 : SOLVER = SUBMAT + RMM3 KI= 30.044395836514 HA= 273.995508117912 XC= -23.850056985429 LO= -574.348883138962 NL= 17.371290799921 EW= 198.182704432611 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7880 206 1 28 ---- TOTAL ENERGY FOR 7880 -TH ITER= -78.605040962092 edel = -0.246594D-07 : SOLVER = SUBMAT + RMM3 KI= 30.044366136439 HA= 273.993696024542 XC= -23.850043671639 LO= -574.347040933479 NL= 17.371277049433 EW= 198.182704432611 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7881 206 1 29 ---- TOTAL ENERGY FOR 7881 -TH ITER= -78.605040985755 edel = -0.236623D-07 : SOLVER = SUBMAT + RMM3 KI= 30.044368096577 HA= 273.993910989839 XC= -23.850044302829 LO= -574.347252130093 NL= 17.371271928141 EW= 198.182704432611 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7882 206 1 30 ---- TOTAL ENERGY FOR 7882 -TH ITER= -78.605041000492 edel = -0.147375D-07 : SOLVER = SUBMAT + RMM3 KI= 30.044347278182 HA= 273.992695124185 XC= -23.850035796162 LO= -574.346010328026 NL= 17.371258288718 EW= 198.182704432611 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7883 206 1 31 ---- TOTAL ENERGY FOR 7883 -TH ITER= -78.605041003465 edel = -0.297260D-08 : SOLVER = SUBMAT + RMM3 KI= 30.044336884088 HA= 273.992553101987 XC= -23.850031565720 LO= -574.345859500481 NL= 17.371255644050 EW= 198.182704432611 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7884 206 1 32 ---- TOTAL ENERGY FOR 7884 -TH ITER= -78.605041005059 edel = -0.159443D-08 : SOLVER = SUBMAT + RMM3 KI= 30.044347000038 HA= 273.992885627324 XC= -23.850035785401 LO= -574.346202578676 NL= 17.371260299045 EW= 198.182704432611 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1594D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 7884 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.316659 5.383672 12.042240 0.000076 0.000000 0.001033 0.001036 !forc 2 11 9.904167 1.794557 33.305707 -0.000076 0.000000 -0.001033 0.001036 !forc 3 2 8.437852 5.383672 10.627221 -0.000129 0.000000 0.000812 0.000823 !forc 4 12 5.782975 1.794557 34.720726 0.000129 0.000000 -0.000812 0.000823 !forc 5 4 10.510670 1.794557 9.127174 -0.000002 0.000000 0.000692 0.000692 !forc 6 14 3.710157 5.383672 36.220773 0.000002 0.000000 -0.000692 0.000692 !forc 7 13 10.395089 5.383672 36.049356 0.000014 0.000000 -0.000690 0.000690 !forc 8 3 3.825738 1.794557 9.298591 -0.000014 0.000000 0.000690 0.000690 !forc 9 5 0.064537 1.794557 6.857803 -0.000010 0.000000 0.000643 0.000643 !forc 10 15 -0.133655 5.383672 38.510543 0.000010 0.000000 -0.000643 0.000643 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 40243 newldg = 13333 Ewald sum = 0.197986687496D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 7884) >> no id subroutine name time(sec) r(%) count no(2) 1 8 m_XC_cal_potential 0.03500 17.07 3 1 2 15 m_ES_Vnonlocal_W 0.03200 15.61 8 2 3 13 m_ES_WF_in_Rspace(1) 0.03100 15.12 42 3 4 11 betar_dot_Psi 0.02900 14.15 12 4 5 10 modified_gram_schmidt 0.01600 7.80 4 5 6 16 evolve_WFs_in_subspace 0.01500 7.32 2 6 7 26 m_Force_term_drv_of_flmt 0.01400 6.83 1 7 8 12 energy_eigen_values 0.01000 4.88 4 8 9 22 m_CD_softpart 0.00700 3.41 1 9 10 6 m_IS_structure_factor 0.00100 0.49 1 10 Total cputime of ( 7884 )-th iteration 0.20500 / 1710.321 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7885 206 2 1 ---- TOTAL ENERGY FOR 7885 -TH ITER= -78.605065194223 edel = -0.241892D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.041123373853 HA= 273.799736792518 XC= -23.848708600978 LO= -573.954076294299 NL= 17.370172038976 EW= 197.986687495707 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 7885) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06100 23.46 6 1 2 17 decide_correction_vector 0.05600 21.54 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.15 54 3 4 20 prepare_Hloc_phi 0.03900 15.00 6 4 5 15 m_ES_Vnonlocal_W 0.03400 13.08 8 5 6 8 m_XC_cal_potential 0.02400 9.23 2 6 7 11 betar_dot_Psi 0.02100 8.08 10 7 8 16 evolve_WFs_in_subspace 0.01700 6.54 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.62 6 9 10 22 m_CD_softpart 0.00700 2.69 1 10 Total cputime of ( 7885 )-th iteration 0.26000 / 1710.581 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7886 206 2 2 ---- TOTAL ENERGY FOR 7886 -TH ITER= -78.605065271489 edel = -0.772660D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.041000931821 HA= 273.790263138792 XC= -23.848669062604 LO= -573.944644450979 NL= 17.370296675775 EW= 197.986687495707 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7887 206 2 3 ---- TOTAL ENERGY FOR 7887 -TH ITER= -78.605065361790 edel = -0.903019D-07 : SOLVER = SUBMAT + RMM3 KI= 30.041047278218 HA= 273.792235547459 XC= -23.848690107179 LO= -573.946683341993 NL= 17.370337765997 EW= 197.986687495707 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 7887) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03400 21.38 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02800 17.61 36 2 3 8 m_XC_cal_potential 0.02400 15.09 2 3 4 11 betar_dot_Psi 0.02300 14.47 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.43 2 5 6 10 modified_gram_schmidt 0.01300 8.18 2 6 7 22 m_CD_softpart 0.00700 4.40 1 7 8 12 energy_eigen_values 0.00500 3.14 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 7887 )-th iteration 0.15900 / 1711.000 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7888 206 2 4 ---- TOTAL ENERGY FOR 7888 -TH ITER= -78.605065427700 edel = -0.659098D-07 : SOLVER = SUBMAT + RMM3 KI= 30.041094604091 HA= 273.794738785758 XC= -23.848706737013 LO= -573.949241899148 NL= 17.370362322904 EW= 197.986687495707 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7889 206 2 5 ---- TOTAL ENERGY FOR 7889 -TH ITER= -78.605065473926 edel = -0.462257D-07 : SOLVER = SUBMAT + RMM3 KI= 30.041169445710 HA= 273.799621304767 XC= -23.848734604563 LO= -573.954225338164 NL= 17.370416222616 EW= 197.986687495707 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7890 206 2 6 ---- TOTAL ENERGY FOR 7890 -TH ITER= -78.605065475961 edel = -0.203505D-08 : SOLVER = SUBMAT + RMM3 KI= 30.041167430625 HA= 273.799556338673 XC= -23.848732743206 LO= -573.954160816592 NL= 17.370416818832 EW= 197.986687495707 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7891 206 2 7 ---- TOTAL ENERGY FOR 7891 -TH ITER= -78.605065476248 edel = -0.286832D-09 : SOLVER = SUBMAT + RMM3 KI= 30.041170363394 HA= 273.799600608268 XC= -23.848733306396 LO= -573.954213005216 NL= 17.370422367994 EW= 197.986687495707 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.2868D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.965446797639D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 7891 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.316925 5.383672 12.045856 0.000016 0.000000 0.000965 0.000965 !forc 2 11 9.903902 1.794557 33.302091 -0.000016 0.000000 -0.000965 0.000965 !forc 3 2 8.437401 5.383672 10.630065 -0.000054 0.000000 0.000750 0.000751 !forc 4 12 5.783426 1.794557 34.717882 0.000054 0.000000 -0.000750 0.000751 !forc 5 3 3.825689 1.794557 9.301006 0.000019 0.000000 0.000726 0.000726 !forc 6 13 10.395138 5.383672 36.046942 -0.000019 0.000000 -0.000726 0.000726 !forc 7 4 10.510663 1.794557 9.129597 -0.000057 0.000000 0.000680 0.000682 !forc 8 14 3.710164 5.383672 36.218350 0.000057 0.000000 -0.000680 0.000682 !forc 9 5 0.064501 1.794557 6.860054 -0.000016 0.000000 0.000555 0.000556 !forc 10 15 -0.133619 5.383672 38.508292 0.000016 0.000000 -0.000555 0.000556 STRESS TENSOR KI 0.0042668372 -0.0000000000 0.0000092431 -0.0000000000 0.0042987822 0.0000000000 0.0000092431 0.0000000000 0.0043449964 STRESS TENSOR G1 -0.0004242040 0.0000000000 -0.0000045459 0.0000000000 -0.0004225454 -0.0000000000 -0.0000045459 -0.0000000000 -0.0004342558 STRESS TENSOR G2 0.0003006282 -0.0000000000 0.0000030139 -0.0000000000 0.0003005510 0.0000000000 0.0000030139 0.0000000000 0.0003066727 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014464305 0.0000000000 0.0000000000 0.0000000000 -0.0014464305 -0.0000000000 0.0000000000 -0.0000000000 -0.0014464305 STRESS TENSOR XC -0.0015700063 0.0000000000 -0.0000015321 0.0000000000 -0.0015684249 -0.0000000000 -0.0000015321 -0.0000000000 -0.0015740135 STRESS TENSOR LO -0.1188215376 0.0000000000 0.0010455304 0.0000000000 -0.1208286734 0.0000000000 0.0010455304 0.0000000000 0.1143939146 STRESS TENSOR HA 0.0572921887 -0.0000000000 -0.0003389521 -0.0000000000 0.0581280877 -0.0000000000 -0.0003389521 -0.0000000000 -0.0565854857 STRESS TENSOR NL 0.0052335337 -0.0000000000 -0.0000532999 -0.0000000000 0.0052398856 0.0000000000 -0.0000532999 0.0000000000 0.0052040512 STRESS TENSOR EW 0.0535908087 -0.0000000000 -0.0006611818 -0.0000000000 0.0547390451 -0.0000000000 -0.0006611818 -0.0000000000 -0.0657860709 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000081755 -0.0000000000 -0.0000001923 -0.0000000000 0.0000087023 -0.0000000000 -0.0000001923 -0.0000000000 -0.0000026080 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000081755 -0.0000000000 -0.0000001923 -0.0000000000 0.0000087023 -0.0000000000 -0.0000001923 -0.0000000000 -0.0000026080 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.31692506 5.38367195 12.04585610 0.3033802 0.7500000 0.2656488 !ion 2 8.43740123 5.38367195 10.63006488 0.5915778 0.7500000 0.2345718 !ion 3 3.82568931 1.79455732 9.30100557 0.2687112 0.2500000 0.2051317 !ion 4 10.51066257 1.79455732 9.12959710 0.7365035 0.2500000 0.2015639 !ion 5 0.06450091 1.79455732 6.86005391 0.0052451 0.2500000 0.1512103 !ion 6 7.01450345 1.79455732 6.18483957 0.4915303 0.2500000 0.1365460 !ion 7 0.00005255 5.38367195 4.20223724 0.0004517 0.7500000 0.0926251 !ion 8 7.15945025 5.38367195 3.60094766 0.5013981 0.7500000 0.0795968 !ion 9 3.38506040 5.38367195 1.29900462 0.2370231 0.7500000 0.0287390 !ion 10 10.91720226 5.38367195 1.28522302 0.7641166 0.7500000 0.0286722 !ion 11 9.90390179 1.79455732 33.30209115 0.6966198 0.2500000 0.7343512 !ion 12 5.78342562 1.79455732 34.71788237 0.4084222 0.2500000 0.7654282 !ion 13 10.39513754 5.38367195 36.04694169 0.7312888 0.7500000 0.7948683 !ion 14 3.71016428 5.38367195 36.21835016 0.2634965 0.7500000 0.7984361 !ion 15 -0.13361905 5.38367195 38.50829239 -0.0052451 0.7500000 0.8487897 !ion 16 7.20632340 5.38367195 39.16310768 0.5084697 0.7500000 0.8634540 !ion 17 -0.06917069 1.79455732 41.16610906 -0.0004517 0.2500000 0.9073749 !ion 18 7.06137660 1.79455732 41.74699959 0.4986019 0.2500000 0.9204032 !ion 19 10.83576645 1.79455732 44.04894263 0.7629769 0.2500000 0.9712610 !ion 20 3.30362460 1.79455732 44.06272424 0.2358834 0.2500000 0.9713278 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05723461 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.008473 0.019642 0.026600 0.073876 0.085167 0.101582 ik = 2 0.032498 0.045576 0.052224 0.102124 0.103554 0.133058 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 10 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.03300 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 36 3 4 11 betar_dot_Psi 0.02500 10 4 5 16 evolve_WFs_in_subspace 0.01500 2 5 6 26 m_Force_term_drv_of_flmt 0.01500 1 6 7 10 modified_gram_schmidt 0.01300 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00500 2 9 10 23 m_CD_hardpart 0.00100 1 10 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303380 0.750000 0.265649 4.3169 5.3837 12.0459 1 1 1 !** 2 0.591578 0.750000 0.234572 8.4374 5.3837 10.6301 1 1 1 !** 3 0.268711 0.250000 0.205132 3.8257 1.7946 9.3010 1 1 1 !** 4 0.736503 0.250000 0.201564 10.5107 1.7946 9.1296 1 1 1 !** 5 0.005245 0.250000 0.151210 0.0645 1.7946 6.8601 1 1 1 !** 6 0.491530 0.250000 0.136546 7.0145 1.7946 6.1848 1 1 1 !** 7 0.000452 0.750000 0.092625 0.0001 5.3837 4.2022 1 1 1 !** 8 0.501398 0.750000 0.079597 7.1595 5.3837 3.6009 1 1 1 !** 9 0.237023 0.750000 0.028739 3.3851 5.3837 1.2990 1 1 1 !** 10 0.764117 0.750000 0.028672 10.9172 5.3837 1.2852 1 1 1 !** 11 0.696620 0.250000 0.734351 9.9039 1.7946 33.3021 1 1 1 !** 12 0.408422 0.250000 0.765428 5.7834 1.7946 34.7179 1 1 1 !** 13 0.731289 0.750000 0.794868 10.3951 5.3837 36.0469 1 1 1 !** 14 0.263497 0.750000 0.798436 3.7102 5.3837 36.2184 1 1 1 !** 15 -0.005245 0.750000 0.848790 -0.1336 5.3837 38.5083 1 1 1 !** 16 0.508470 0.750000 0.863454 7.2063 5.3837 39.1631 1 1 1 !** 17 -0.000452 0.250000 0.907375 -0.0692 1.7946 41.1661 1 1 1 !** 18 0.498602 0.250000 0.920403 7.0614 1.7946 41.7470 1 1 1 !** 19 0.762977 0.250000 0.971261 10.8358 1.7946 44.0489 1 1 1 !** 20 0.235883 0.250000 0.971328 3.3036 1.7946 44.0627 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2899449921 -0.0000000000 -0.0203990452 b_vector -0.0000000000 7.1782292621 -0.0000000000 c_vector -0.0691181389 0.0000000000 45.3683463001 -- stress tensor obtained from iteration_unit_cell 206 -- -0.0000081755 -0.0000000000 -0.0000001923 -0.0000000000 0.0000087023 -0.0000000000 -0.0000001923 -0.0000000000 -0.0000026080 -- current cps and pos -- 4.3169250603 5.3836719466 12.0458561047 0.3033801887 0.7500000000 0.2656487563 8.4374012290 5.3836719466 10.6300648801 0.5915778120 0.7500000000 0.2345717526 3.8256893143 1.7945573155 9.3010055683 0.2687111559 0.2500000000 0.2051317224 10.5106625688 1.7945573155 9.1295970985 0.7365034853 0.2500000000 0.2015639055 0.0645009135 1.7945573155 6.8600539130 0.0052451068 0.2500000000 0.1512102924 7.0145034496 1.7945573155 6.1848395736 0.4915303214 0.2500000000 0.1365460024 0.0000525507 5.3836719466 4.2022372379 0.0004516899 0.7500000000 0.0926250744 7.1594502500 5.3836719466 3.6009476628 0.5013981396 0.7500000000 0.0795968114 3.3850604024 5.3836719466 1.2990046209 0.2370230808 0.7500000000 0.0287389727 10.9172022578 5.3836719466 1.2852230183 0.7641165892 0.7500000000 0.0286721993 9.9039017929 1.7945573155 33.3020911502 0.6966198113 0.2500000000 0.7343512437 5.7834256243 1.7945573155 34.7178823748 0.4084221880 0.2500000000 0.7654282474 10.3951375390 5.3836719466 36.0469416865 0.7312888441 0.7500000000 0.7948682776 3.7101642844 5.3836719466 36.2183501564 0.2634965147 0.7500000000 0.7984360945 -0.1336190523 5.3836719466 38.5082923871 -0.0052451068 0.7500000000 0.8487897076 7.2063234036 5.3836719466 39.1631076813 0.5084696786 0.7500000000 0.8634539976 -0.0691706896 1.7945573155 41.1661090622 -0.0004516899 0.2500000000 0.9073749256 7.0613766032 1.7945573155 41.7469995921 0.4986018604 0.2500000000 0.9204031886 10.8357664508 1.7945573155 44.0489426340 0.7629769192 0.2500000000 0.9712610273 3.3036245954 1.7945573155 44.0627242365 0.2358834108 0.2500000000 0.9713278007 -- max. stress : 0.0000087023 -- -- force acting on the unit cell -- a_vector -0.0001168242 -0.0000000000 -0.0000026946 b_vector 0.0000000000 0.0000624669 0.0000000000 c_vector -0.0000081587 0.0000000000 -0.0001183052 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0013530486 -0.0000000000 0.0001072770 b_vector -0.0000000000 -0.0006884938 0.0000000000 c_vector 0.0003211093 -0.0000000000 -0.0090581825 max: 0.0090581825 -- new lattice -- a_vector 14.2912980407 -0.0000000000 -0.0202917682 b_vector -0.0000000000 7.1775407684 -0.0000000000 c_vector -0.0687970296 0.0000000000 45.3592881175 -- new cps and pos -- 4.3174208508 5.3831555763 12.0434823555 0.3033801887 0.7500000000 0.2656487563 8.4382769857 5.3831555763 10.6280035490 0.5915778120 0.7500000000 0.2345717526 3.8261187632 1.7943851921 9.2991762743 0.2687111559 0.2500000000 0.2051317224 10.5117238179 1.7943851921 9.1278503057 0.7365034853 0.2500000000 0.2015639055 0.0645565654 1.7943851921 6.8586847852 0.0052451068 0.2500000000 0.1512102924 7.0152123602 1.7943851921 6.1836554449 0.4915303214 0.2500000000 0.1365460024 0.0000829047 5.3831555763 4.2013982715 0.0004516899 0.7500000000 0.0926250744 7.1601542253 5.3831555763 3.6002804488 0.5013981396 0.7500000000 0.0795968114 3.3853903345 5.3831555763 1.2987697252 0.2370230808 0.7500000000 0.0287389727 10.9182453516 5.3831555763 1.2850452724 0.7641165892 0.7500000000 0.0286721993 9.9050801604 1.7943851921 33.2955139938 0.6966198113 0.2500000000 0.7343512437 5.7842240255 1.7943851921 34.7109928003 0.4084221880 0.2500000000 0.7654282474 10.3963822479 5.3831555763 36.0398200751 0.7312888441 0.7500000000 0.7948682776 3.7107771933 5.3831555763 36.2111460436 0.2634965147 0.7500000000 0.7984360945 -0.1333535950 5.3831555763 38.5006033323 -0.0052451068 0.7500000000 0.8487897076 7.2072886509 5.3831555763 39.1553409044 0.5084696786 0.7500000000 0.8634539976 -0.0688799343 1.7943851921 41.1578898460 -0.0004516899 0.2500000000 0.9073749256 7.0623467858 1.7943851921 41.7387159005 0.4986018604 0.2500000000 0.9204031886 10.8371106766 1.7943851921 44.0402266242 0.7629769192 0.2500000000 0.9712610273 3.3042556595 1.7943851921 44.0539510769 0.2358834108 0.2500000000 0.9713278007 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4397 0.0000 0.0002 14.2913 -0.0000 -0.0688 0.0000 0.8754 0.0000 -0.0000 7.1775 0.0000 0.0007 -0.0000 0.1385 -0.0203 -0.0000 45.3593 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.29131 a2= 7.17754 a3= 45.35934 a.u. a = 90.00000 b = 90.16825 g = 90.00000 deg. axis angle 19.36021 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4397 0.0000 0.0002 14.2913 -0.0000 -0.0688 0.0000 0.8754 0.0000 -0.0000 7.1775 0.0000 0.0007 -0.0000 0.1385 -0.0203 -0.0000 45.3593 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.317420851 5.383155576 12.043482356 0.000000000 2 8.438276986 5.383155576 10.628003549 0.000000000 3 3.826118763 1.794385192 9.299176274 0.000000000 4 10.511723818 1.794385192 9.127850306 0.000000000 5 0.064556565 1.794385192 6.858684785 0.000000000 6 7.015212360 1.794385192 6.183655445 0.000000000 7 0.000082905 5.383155576 4.201398272 0.000000000 8 7.160154225 5.383155576 3.600280449 0.000000000 9 3.385390335 5.383155576 1.298769725 0.000000000 10 10.918245352 5.383155576 1.285045272 0.000000000 11 9.905080160 1.794385192 33.295513994 0.000000000 12 5.784224025 1.794385192 34.710992800 0.000000000 13 10.396382248 5.383155576 36.039820075 0.000000000 14 3.710777193 5.383155576 36.211146044 0.000000000 15 -0.133353595 5.383155576 38.500603332 0.000000000 16 7.207288651 5.383155576 39.155340904 0.000000000 17 -0.068879934 1.794385192 41.157889846 0.000000000 18 7.062346786 1.794385192 41.738715901 0.000000000 19 10.837110677 1.794385192 44.040226624 0.000000000 20 3.304255660 1.794385192 44.053951077 0.000000000 === Symmetrized internal coordinates === 1 0.303380189 0.750000000 0.265648756 2 0.591577812 0.750000000 0.234571753 3 0.268711156 0.250000000 0.205131722 4 0.736503485 0.250000000 0.201563906 5 0.005245107 0.250000000 0.151210292 6 0.491530321 0.250000000 0.136546002 7 0.000451690 0.750000000 0.092625074 8 0.501398140 0.750000000 0.079596811 9 0.237023081 0.750000000 0.028738973 10 0.764116589 0.750000000 0.028672199 11 0.696619811 0.250000000 0.734351244 12 0.408422188 0.250000000 0.765428247 13 0.731288844 0.750000000 0.794868278 14 0.263496515 0.750000000 0.798436094 15 -0.005245107 0.750000000 0.848789708 16 0.508469679 0.750000000 0.863453998 17 -0.000451690 0.250000000 0.907374926 18 0.498601860 0.250000000 0.920403189 19 0.762976919 0.250000000 0.971261027 20 0.235883411 0.250000000 0.971327801 === Lattice parameters === a ,b ,c = 14.29131245 7.17754077 45.35934029 Bohr alpha,beta,gamma = 90.00000000 90.16825363 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 3.5888 0.0000 1.0000 0.0000 0.5000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 3.5888 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 58 KNXP,KNYP,KNZP = 19 10 58 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 58 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5043 40229 40229 !pwBS kgp_reduced = 40229 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40229 !kgp = 40229 !kgp_reduced = 40229 !|| ista_kngp, iend_kngp = 1, 2012, mp_kngp = 2012, kngp = 40229 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 783 n_rGpv = 19 10 58 mmdim = 38 20 116 !pwBS: g_list size = 38 20 116 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 104066624 180132032 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 187399232 197039488 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1098 -0.3283 0.0691 -0.2500 -0.3750 0.5000 0.5000 2 -0.1098 -0.1094 0.0691 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5054 5054 6217 !# JJT(=sum(iba)) = 10054 MEAN GRV = 3.99965309 !# pwbs kg_gamma = 0 ! iba( 1) = 5000, nbase( 5000, 1) = 6217 ! iba( 2) = 5054, nbase( 5054, 2) = 5709 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2012, mp_kgpm = 2012, kgpm = 40229 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 5000 <> !|| ik = 2 iba( 2) = 5054 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002052093473 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2052093473D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40229 newldg = 13333 Ewald sum = 0.197926428063D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 13 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.85500 1 1 2 8 m_XC_cal_potential 0.08700 4 2 3 13 m_ES_WF_in_Rspace(1) 0.03500 42 3 4 15 m_ES_Vnonlocal_W 0.03300 8 4 5 11 betar_dot_Psi 0.02900 12 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 10 modified_gram_schmidt 0.01700 4 7 8 16 evolve_WFs_in_subspace 0.01500 2 8 9 26 m_Force_term_drv_of_flmt 0.01500 1 9 10 4 m_PP_local_part 0.01300 1 10 11 12 energy_eigen_values 0.01100 4 11 12 22 m_CD_softpart 0.00700 1 12 13 23 m_CD_hardpart 0.00100 1 13 <> ---- iteration(total, unitcell, ionic, elelctronic) = 7892 207 1 1 ---- TOTAL ENERGY FOR 7892 -TH ITER= -49.144133596144 edel = 0.294609D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.287635775056 HA= 211.069843517716 XC= -21.943462612198 LO= -505.015922238795 NL= 17.531343898763 EW= 197.926428063314 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 940, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 7892) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06000 23.26 6 1 2 17 decide_correction_vector 0.05600 21.71 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 16.67 54 3 4 20 prepare_Hloc_phi 0.03900 15.12 6 4 5 15 m_ES_Vnonlocal_W 0.03800 14.73 8 5 6 8 m_XC_cal_potential 0.02300 8.91 2 6 7 11 betar_dot_Psi 0.02200 8.53 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.81 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.65 6 9 10 22 m_CD_softpart 0.00700 2.71 1 10 Total cputime of ( 7892 )-th iteration 0.25800 / 1712.967 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7893 207 1 2 ---- TOTAL ENERGY FOR 7893 -TH ITER= -76.048920479489 edel = -0.269048D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.708320925283 HA= 290.867947629173 XC= -24.235083029193 LO= -594.081550698078 NL= 20.765016630012 EW= 197.926428063314 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 279, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7894 207 1 3 ---- TOTAL ENERGY FOR 7894 -TH ITER= -77.767346949194 edel = -0.171843D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.638503714955 HA= 290.087324113643 XC= -24.364600457672 LO= -592.678259175392 NL= 19.623256791957 EW= 197.926428063314 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7895 207 1 4 ---- TOTAL ENERGY FOR 7895 -TH ITER= -78.209709362823 edel = -0.442362D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.203531207536 HA= 287.135008150517 XC= -24.269852704251 LO= -589.100237246344 NL= 18.895413166405 EW= 197.926428063314 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7896 207 1 5 ---- TOTAL ENERGY FOR 7896 -TH ITER= -78.428244563632 edel = -0.218535D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.309005123097 HA= 284.001935728568 XC= -23.952021631202 LO= -584.325618542165 NL= 17.612026694755 EW= 197.926428063314 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 7896) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.07100 26.10 6 1 2 17 decide_correction_vector 0.05900 21.69 6 2 3 20 prepare_Hloc_phi 0.03900 14.34 6 3 4 13 m_ES_WF_in_Rspace(1) 0.03800 13.97 54 4 5 15 m_ES_Vnonlocal_W 0.03500 12.87 8 5 6 11 betar_dot_Psi 0.02400 8.82 10 6 7 8 m_XC_cal_potential 0.02300 8.46 2 7 8 19 m_ES_orthogonal_phi_to_WFs 0.01700 6.25 6 8 9 16 evolve_WFs_in_subspace 0.01500 5.51 2 9 10 22 m_CD_softpart 0.00800 2.94 1 10 Total cputime of ( 7896 )-th iteration 0.27200 / 1714.015 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7897 207 1 6 ---- TOTAL ENERGY FOR 7897 -TH ITER= -78.455794742319 edel = -0.275502D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.319847359658 HA= 283.449744610578 XC= -23.954102821833 LO= -583.785194330003 NL= 17.587482375966 EW= 197.926428063314 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 7897) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06300 24.23 6 1 2 17 decide_correction_vector 0.05700 21.92 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04000 15.38 54 3 4 20 prepare_Hloc_phi 0.03900 15.00 6 4 5 15 m_ES_Vnonlocal_W 0.03500 13.46 8 5 6 11 betar_dot_Psi 0.02400 9.23 10 6 7 8 m_XC_cal_potential 0.02300 8.85 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.77 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.62 6 9 10 22 m_CD_softpart 0.00800 3.08 1 10 Total cputime of ( 7897 )-th iteration 0.26000 / 1714.275 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7898 207 1 7 ---- TOTAL ENERGY FOR 7898 -TH ITER= -78.529051813842 edel = -0.732571D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.318628477332 HA= 280.731574971182 XC= -23.955328925160 LO= -581.050296540588 NL= 17.499942140078 EW= 197.926428063314 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7899 207 1 8 ---- TOTAL ENERGY FOR 7899 -TH ITER= -78.543805083674 edel = -0.147533D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.259040572026 HA= 280.067196275016 XC= -23.933396465157 LO= -580.307101013872 NL= 17.444027484999 EW= 197.926428063314 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 204, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7900 207 1 9 ---- TOTAL ENERGY FOR 7900 -TH ITER= -78.577626376437 edel = -0.338213D-01 : SOLVER = SUBMAT + RMM3 KI= 30.168169271149 HA= 277.834312327723 XC= -23.898037588327 LO= -578.022983142755 NL= 17.414484692459 EW= 197.926428063314 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 920, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 7900) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 20.89 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02900 18.35 36 2 3 8 m_XC_cal_potential 0.02300 14.56 2 3 4 11 betar_dot_Psi 0.02300 14.56 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.49 2 5 6 10 modified_gram_schmidt 0.01300 8.23 2 6 7 22 m_CD_softpart 0.00700 4.43 1 7 8 12 energy_eigen_values 0.00600 3.80 2 8 9 25 m_CD_mix_pulay 0.00100 0.63 1 9 Total cputime of ( 7900 )-th iteration 0.15800 / 1714.951 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7901 207 1 10 ---- TOTAL ENERGY FOR 7901 -TH ITER= -78.587518982487 edel = -0.989261D-02 : SOLVER = SUBMAT + RMM3 KI= 30.119261300221 HA= 276.713779307718 XC= -23.880244325996 LO= -576.859853740075 NL= 17.393110412332 EW= 197.926428063314 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 273, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7902 207 1 11 ---- TOTAL ENERGY FOR 7902 -TH ITER= -78.590791636898 edel = -0.327265D-02 : SOLVER = SUBMAT + RMM3 KI= 30.135400530289 HA= 276.716591963973 XC= -23.886481088769 LO= -576.889356731411 NL= 17.406625625706 EW= 197.926428063314 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2930, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7903 207 1 12 ---- TOTAL ENERGY FOR 7903 -TH ITER= -78.593894852438 edel = -0.310322D-02 : SOLVER = SUBMAT + RMM3 KI= 30.147313293375 HA= 275.546090021301 XC= -23.890198947835 LO= -575.742273754429 NL= 17.418746471836 EW= 197.926428063314 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3564, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7904 207 1 13 ---- TOTAL ENERGY FOR 7904 -TH ITER= -78.602203671044 edel = -0.830882D-02 : SOLVER = SUBMAT + RMM3 KI= 30.105580395215 HA= 274.416910817742 XC= -23.873502805503 LO= -574.580251624884 NL= 17.402631483071 EW= 197.926428063314 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4002, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7905 207 1 14 ---- TOTAL ENERGY FOR 7905 -TH ITER= -78.603011408109 edel = -0.807737D-03 : SOLVER = SUBMAT + RMM3 KI= 30.059348827548 HA= 273.393964697331 XC= -23.854306989686 LO= -573.511638893274 NL= 17.383192886657 EW= 197.926428063314 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3989, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7906 207 1 15 ---- TOTAL ENERGY FOR 7906 -TH ITER= -78.604313764291 edel = -0.130236D-02 : SOLVER = SUBMAT + RMM3 KI= 30.045238699096 HA= 273.328172150518 XC= -23.849731990410 LO= -573.421952527506 NL= 17.367531840697 EW= 197.926428063314 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2239, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7907 207 1 16 ---- TOTAL ENERGY FOR 7907 -TH ITER= -78.604807605797 edel = -0.493842D-03 : SOLVER = SUBMAT + RMM3 KI= 30.044368493883 HA= 273.752325142464 XC= -23.849485004096 LO= -573.847519620334 NL= 17.369075318972 EW= 197.926428063314 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 636, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7908 207 1 17 ---- TOTAL ENERGY FOR 7908 -TH ITER= -78.604997607788 edel = -0.190002D-03 : SOLVER = SUBMAT + RMM3 KI= 30.045553703278 HA= 273.837020171022 XC= -23.850624784455 LO= -573.932929647820 NL= 17.369554886872 EW= 197.926428063314 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7909 207 1 18 ---- TOTAL ENERGY FOR 7909 -TH ITER= -78.604883804946 edel = 0.113803D-03 : SOLVER = SUBMAT + RMM3 KI= 30.050309855580 HA= 273.993167426868 XC= -23.852658237382 LO= -574.095197471579 NL= 17.373066558253 EW= 197.926428063314 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7910 207 1 19 ---- TOTAL ENERGY FOR 7910 -TH ITER= -78.605001968222 edel = -0.118163D-03 : SOLVER = SUBMAT + RMM3 KI= 30.046193860439 HA= 273.872091917238 XC= -23.850845102776 LO= -573.970201825741 NL= 17.371331119304 EW= 197.926428063314 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7911 207 1 20 ---- TOTAL ENERGY FOR 7911 -TH ITER= -78.605039401420 edel = -0.374332D-04 : SOLVER = SUBMAT + RMM3 KI= 30.045062813089 HA= 273.796305442116 XC= -23.850330054177 LO= -573.894221658966 NL= 17.371715993205 EW= 197.926428063314 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7912 207 1 21 ---- TOTAL ENERGY FOR 7912 -TH ITER= -78.605046492172 edel = -0.709075D-05 : SOLVER = SUBMAT + RMM3 KI= 30.043348926172 HA= 273.737342651419 XC= -23.849631912874 LO= -573.833302759873 NL= 17.370768539670 EW= 197.926428063314 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7913 207 1 22 ---- TOTAL ENERGY FOR 7913 -TH ITER= -78.605046209453 edel = 0.282718D-06 : SOLVER = SUBMAT + RMM3 KI= 30.043041462335 HA= 273.716035693309 XC= -23.849493328493 LO= -573.811783037771 NL= 17.370724937852 EW= 197.926428063314 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7914 207 1 23 ---- TOTAL ENERGY FOR 7914 -TH ITER= -78.605047302103 edel = -0.109265D-05 : SOLVER = SUBMAT + RMM3 KI= 30.043088102818 HA= 273.721196232956 XC= -23.849520024733 LO= -573.816945085968 NL= 17.370705409511 EW= 197.926428063314 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7915 207 1 24 ---- TOTAL ENERGY FOR 7915 -TH ITER= -78.605048265515 edel = -0.963412D-06 : SOLVER = SUBMAT + RMM3 KI= 30.043561513561 HA= 273.734580055484 XC= -23.849716652253 LO= -573.830878408996 NL= 17.370977163374 EW= 197.926428063314 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7916 207 1 25 ---- TOTAL ENERGY FOR 7916 -TH ITER= -78.605048435263 edel = -0.169748D-06 : SOLVER = SUBMAT + RMM3 KI= 30.043590335375 HA= 273.737586571907 XC= -23.849726507407 LO= -573.833916992915 NL= 17.370990094463 EW= 197.926428063314 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7917 207 1 26 ---- TOTAL ENERGY FOR 7917 -TH ITER= -78.605048453406 edel = -0.181424D-07 : SOLVER = SUBMAT + RMM3 KI= 30.043679539907 HA= 273.748707019067 XC= -23.849759501341 LO= -573.845124527584 NL= 17.371020953231 EW= 197.926428063314 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7918 207 1 27 ---- TOTAL ENERGY FOR 7918 -TH ITER= -78.605048555596 edel = -0.102190D-06 : SOLVER = SUBMAT + RMM3 KI= 30.043564244753 HA= 273.744323162645 XC= -23.849713632780 LO= -573.840619012329 NL= 17.370968618801 EW= 197.926428063314 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7919 207 1 28 ---- TOTAL ENERGY FOR 7919 -TH ITER= -78.605048581194 edel = -0.255980D-07 : SOLVER = SUBMAT + RMM3 KI= 30.043561227353 HA= 273.744012697297 XC= -23.849712683416 LO= -573.840313477168 NL= 17.370975591426 EW= 197.926428063314 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7920 207 1 29 ---- TOTAL ENERGY FOR 7920 -TH ITER= -78.605048609052 edel = -0.278581D-07 : SOLVER = SUBMAT + RMM3 KI= 30.043582156191 HA= 273.743638321609 XC= -23.849720250994 LO= -573.839965270091 NL= 17.370988370919 EW= 197.926428063314 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7921 207 1 30 ---- TOTAL ENERGY FOR 7921 -TH ITER= -78.605048625922 edel = -0.168700D-07 : SOLVER = SUBMAT + RMM3 KI= 30.043542117198 HA= 273.741239752217 XC= -23.849705029641 LO= -573.837522043639 NL= 17.370968514630 EW= 197.926428063314 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7922 207 1 31 ---- TOTAL ENERGY FOR 7922 -TH ITER= -78.605048622040 edel = 0.388219D-08 : SOLVER = SUBMAT + RMM3 KI= 30.043518825508 HA= 273.740849632788 XC= -23.849696146555 LO= -573.837105667164 NL= 17.370956670069 EW= 197.926428063314 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7923 207 1 32 ---- TOTAL ENERGY FOR 7923 -TH ITER= -78.605048630696 edel = -0.865600D-08 : SOLVER = SUBMAT + RMM3 KI= 30.043522573146 HA= 273.741231099033 XC= -23.849697664369 LO= -573.837493046711 NL= 17.370960344892 EW= 197.926428063314 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7924 207 1 33 ---- TOTAL ENERGY FOR 7924 -TH ITER= -78.605048624562 edel = 0.613343D-08 : SOLVER = SUBMAT + RMM3 KI= 30.043519838526 HA= 273.740969649503 XC= -23.849696795471 LO= -573.837229593830 NL= 17.370960213395 EW= 197.926428063314 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7925 207 1 34 ---- TOTAL ENERGY FOR 7925 -TH ITER= -78.605048635289 edel = -0.107266D-07 : SOLVER = SUBMAT + RMM3 KI= 30.043519679110 HA= 273.740897505151 XC= -23.849696681033 LO= -573.837157301770 NL= 17.370960099939 EW= 197.926428063314 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 7925) >> no id subroutine name time(sec) r(%) count no(2) 1 8 m_XC_cal_potential 0.03200 18.39 2 1 2 15 m_ES_Vnonlocal_W 0.03200 18.39 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 15.52 36 3 4 11 betar_dot_Psi 0.02400 13.79 10 4 5 16 evolve_WFs_in_subspace 0.01500 8.62 2 5 6 10 modified_gram_schmidt 0.01300 7.47 2 6 7 22 m_CD_softpart 0.01000 5.75 1 7 8 12 energy_eigen_values 0.00500 2.87 2 8 9 25 m_CD_mix_pulay 0.00200 1.15 1 9 10 24 m_CD_convergence_check 0.00100 0.57 1 10 Total cputime of ( 7925 )-th iteration 0.17400 / 1718.944 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7926 207 1 35 ---- TOTAL ENERGY FOR 7926 -TH ITER= -78.605048635639 edel = -0.350610D-09 : SOLVER = SUBMAT + RMM3 KI= 30.043521190990 HA= 273.741076105299 XC= -23.849697256736 LO= -573.837337408193 NL= 17.370960669687 EW= 197.926428063314 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.3506D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.101337341614D-02 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 7926 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.317421 5.383156 12.043482 0.000047 0.000000 0.001012 0.001013 !forc 2 11 9.905080 1.794385 33.295514 -0.000047 0.000000 -0.001012 0.001013 !forc 3 2 8.438277 5.383156 10.628004 -0.000091 0.000000 0.000785 0.000790 !forc 4 12 5.784224 1.794385 34.710993 0.000091 0.000000 -0.000785 0.000790 !forc 5 3 3.826119 1.794385 9.299176 -0.000002 0.000000 0.000713 0.000713 !forc 6 13 10.396382 5.383156 36.039820 0.000002 0.000000 -0.000713 0.000713 !forc 7 4 10.511724 1.794385 9.127850 -0.000032 0.000000 0.000693 0.000694 !forc 8 14 3.710777 5.383156 36.211146 0.000032 0.000000 -0.000693 0.000694 !forc 9 5 0.064557 1.794385 6.858685 -0.000012 0.000000 0.000603 0.000603 !forc 10 15 -0.133354 5.383156 38.500603 0.000012 0.000000 -0.000603 0.000603 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 40229 newldg = 13333 Ewald sum = 0.197732893266D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 7926) >> no id subroutine name time(sec) r(%) count no(2) 1 8 m_XC_cal_potential 0.03600 17.56 3 1 2 15 m_ES_Vnonlocal_W 0.03400 16.59 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 14.15 42 3 4 11 betar_dot_Psi 0.02600 12.68 12 4 5 10 modified_gram_schmidt 0.01700 8.29 4 5 6 16 evolve_WFs_in_subspace 0.01500 7.32 2 6 7 26 m_Force_term_drv_of_flmt 0.01500 7.32 1 7 8 12 energy_eigen_values 0.01100 5.37 4 8 9 22 m_CD_softpart 0.00700 3.41 1 9 10 25 m_CD_mix_pulay 0.00100 0.49 1 10 Total cputime of ( 7926 )-th iteration 0.20500 / 1719.148 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7927 207 2 1 ---- TOTAL ENERGY FOR 7927 -TH ITER= -78.605072075562 edel = -0.234399D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.040353011132 HA= 273.550528353170 XC= -23.848391983790 LO= -573.450353990315 NL= 17.369899267978 EW= 197.732893266264 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 7927) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06100 23.55 6 1 2 17 decide_correction_vector 0.05600 21.62 6 2 3 20 prepare_Hloc_phi 0.04000 15.44 6 3 4 13 m_ES_WF_in_Rspace(1) 0.03800 14.67 54 4 5 15 m_ES_Vnonlocal_W 0.03400 13.13 8 5 6 8 m_XC_cal_potential 0.02400 9.27 2 6 7 11 betar_dot_Psi 0.02300 8.88 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.79 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.63 6 9 10 22 m_CD_softpart 0.00700 2.70 1 10 Total cputime of ( 7927 )-th iteration 0.25900 / 1719.407 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7928 207 2 2 ---- TOTAL ENERGY FOR 7928 -TH ITER= -78.605072144120 edel = -0.685573D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.040235676373 HA= 273.541040312903 XC= -23.848353929462 LO= -573.440905803380 NL= 17.370018333183 EW= 197.732893266264 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7929 207 2 3 ---- TOTAL ENERGY FOR 7929 -TH ITER= -78.605072228646 edel = -0.845267D-07 : SOLVER = SUBMAT + RMM3 KI= 30.040281095715 HA= 273.542896654464 XC= -23.848374465587 LO= -573.442826902844 NL= 17.370058123342 EW= 197.732893266264 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 7929) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03400 21.52 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03000 18.99 36 2 3 8 m_XC_cal_potential 0.02300 14.56 2 3 4 11 betar_dot_Psi 0.02200 13.92 10 4 5 16 evolve_WFs_in_subspace 0.01400 8.86 2 5 6 10 modified_gram_schmidt 0.01300 8.23 2 6 7 22 m_CD_softpart 0.00700 4.43 1 7 8 12 energy_eigen_values 0.00500 3.16 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 7929 )-th iteration 0.15800 / 1719.826 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7930 207 2 4 ---- TOTAL ENERGY FOR 7930 -TH ITER= -78.605072293157 edel = -0.645102D-07 : SOLVER = SUBMAT + RMM3 KI= 30.040327681732 HA= 273.545370138834 XC= -23.848390992531 LO= -573.445354615086 NL= 17.370082227630 EW= 197.732893266264 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7931 207 2 5 ---- TOTAL ENERGY FOR 7931 -TH ITER= -78.605072339279 edel = -0.461229D-07 : SOLVER = SUBMAT + RMM3 KI= 30.040404339101 HA= 273.550202334134 XC= -23.848419417223 LO= -573.450289454192 NL= 17.370136592636 EW= 197.732893266264 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7932 207 2 6 ---- TOTAL ENERGY FOR 7932 -TH ITER= -78.605072341251 edel = -0.197151D-08 : SOLVER = SUBMAT + RMM3 KI= 30.040402280026 HA= 273.550166223133 XC= -23.848417511490 LO= -573.450252557062 NL= 17.370135957878 EW= 197.732893266264 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1972D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.945632616838D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 7932 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.317585 5.383156 12.047025 0.000010 0.000000 0.000946 0.000946 !forc 2 11 9.904916 1.794385 33.291971 -0.000010 0.000000 -0.000946 0.000946 !forc 3 2 8.437960 5.383156 10.630750 -0.000052 0.000000 0.000742 0.000744 !forc 4 12 5.784541 1.794385 34.708246 0.000052 0.000000 -0.000742 0.000744 !forc 5 3 3.826112 1.794385 9.301673 0.000022 0.000000 0.000726 0.000726 !forc 6 13 10.396389 5.383156 36.037323 -0.000022 0.000000 -0.000726 0.000726 !forc 7 4 10.511613 1.794385 9.130276 -0.000056 0.000000 0.000664 0.000666 !forc 8 14 3.710888 5.383156 36.208721 0.000056 0.000000 -0.000664 0.000666 !forc 9 5 0.064514 1.794385 6.860794 -0.000017 0.000000 0.000548 0.000548 !forc 10 15 -0.133311 5.383156 38.498494 0.000017 0.000000 -0.000548 0.000548 STRESS TENSOR KI 0.0042673744 0.0000000000 0.0000092401 0.0000000000 0.0042998613 0.0000000000 0.0000092401 0.0000000000 0.0043456439 STRESS TENSOR G1 -0.0004242918 -0.0000000000 -0.0000045475 -0.0000000000 -0.0004226352 0.0000000000 -0.0000045475 0.0000000000 -0.0004343364 STRESS TENSOR G2 0.0003006894 0.0000000000 0.0000030150 0.0000000000 0.0003006134 -0.0000000000 0.0000030150 -0.0000000000 0.0003067285 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014466984 0.0000000000 0.0000000000 0.0000000000 -0.0014466984 0.0000000000 0.0000000000 0.0000000000 -0.0014466984 STRESS TENSOR XC -0.0015703009 -0.0000000000 -0.0000015326 -0.0000000000 -0.0015687203 0.0000000000 -0.0000015326 0.0000000000 -0.0015743063 STRESS TENSOR LO -0.1187353104 0.0000000000 0.0010439662 0.0000000000 -0.1207448751 0.0000000000 0.0010439662 0.0000000000 0.1143071207 STRESS TENSOR HA 0.0572494534 -0.0000000000 -0.0003380944 -0.0000000000 0.0580863024 -0.0000000000 -0.0003380944 -0.0000000000 -0.0565428063 STRESS TENSOR NL 0.0052344393 -0.0000000000 -0.0000533360 -0.0000000000 0.0052409074 0.0000000000 -0.0000533360 0.0000000000 0.0052050404 STRESS TENSOR EW 0.0535458656 -0.0000000000 -0.0006604505 -0.0000000000 0.0546954242 -0.0000000000 -0.0006604505 -0.0000000000 -0.0657435061 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000084786 -0.0000000000 -0.0000002071 -0.0000000000 0.0000088999 -0.0000000000 -0.0000002071 -0.0000000000 -0.0000028137 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000084786 -0.0000000000 -0.0000002071 -0.0000000000 0.0000088999 -0.0000000000 -0.0000002071 -0.0000000000 -0.0000028137 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.31758471 5.38315558 12.04702538 0.3033920 0.7500000 0.2657269 !ion 2 8.43795966 5.38315558 10.63075015 0.5915559 0.7500000 0.2346323 !ion 3 3.82611238 1.79438519 9.30167339 0.2687110 0.2500000 0.2051868 !ion 4 10.51161339 1.79438519 9.13027566 0.7364960 0.2500000 0.2016174 !ion 5 0.06451400 1.79438519 6.86079416 0.0052424 0.2500000 0.1512568 !ion 6 7.01514886 1.79438519 6.18545792 0.4915261 0.2500000 0.1365857 !ion 7 0.00001385 5.38315558 4.20249028 0.0004470 0.7500000 0.0926491 !ion 8 7.16016742 5.38315558 3.60109675 0.5013991 0.7500000 0.0796148 !ion 9 3.38543970 5.38315558 1.29932223 0.2370266 0.7500000 0.0287512 !ion 10 10.91821885 5.38315558 1.28549035 0.7641148 0.7500000 0.0286820 !ion 11 9.90491631 1.79438519 33.29197097 0.6966080 0.2500000 0.7342731 !ion 12 5.78454135 1.79438519 34.70824620 0.4084441 0.2500000 0.7653677 !ion 13 10.39638863 5.38315558 36.03732296 0.7312890 0.7500000 0.7948132 !ion 14 3.71088762 5.38315558 36.20872069 0.2635040 0.7500000 0.7983826 !ion 15 -0.13331103 5.38315558 38.49849395 -0.0052424 0.7500000 0.8487432 !ion 16 7.20735215 5.38315558 39.15353843 0.5084739 0.7500000 0.8634143 !ion 17 -0.06881088 1.79438519 41.15679784 -0.0004470 0.2500000 0.9073509 !ion 18 7.06233360 1.79438519 41.73789960 0.4986009 0.2500000 0.9203852 !ion 19 10.83706131 1.79438519 44.03967412 0.7629734 0.2500000 0.9712488 !ion 20 3.30428216 1.79438519 44.05350599 0.2358852 0.2500000 0.9713180 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05693770 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.008520 0.019686 0.026642 0.073929 0.085217 0.101629 ik = 2 0.032544 0.045618 0.052268 0.102191 0.103627 0.133117 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 10 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.03300 8 2 3 13 m_ES_WF_in_Rspace(1) 0.03000 36 3 4 11 betar_dot_Psi 0.02200 10 4 5 16 evolve_WFs_in_subspace 0.01500 2 5 6 26 m_Force_term_drv_of_flmt 0.01500 1 6 7 10 modified_gram_schmidt 0.01300 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00600 2 9 10 28 m_Force_term_Elocal_and_Epc 0.00100 1 10 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303392 0.750000 0.265727 4.3176 5.3832 12.0470 1 1 1 !** 2 0.591556 0.750000 0.234632 8.4380 5.3832 10.6308 1 1 1 !** 3 0.268711 0.250000 0.205187 3.8261 1.7944 9.3017 1 1 1 !** 4 0.736496 0.250000 0.201617 10.5116 1.7944 9.1303 1 1 1 !** 5 0.005242 0.250000 0.151257 0.0645 1.7944 6.8608 1 1 1 !** 6 0.491526 0.250000 0.136586 7.0151 1.7944 6.1855 1 1 1 !** 7 0.000447 0.750000 0.092649 0.0000 5.3832 4.2025 1 1 1 !** 8 0.501399 0.750000 0.079615 7.1602 5.3832 3.6011 1 1 1 !** 9 0.237027 0.750000 0.028751 3.3854 5.3832 1.2993 1 1 1 !** 10 0.764115 0.750000 0.028682 10.9182 5.3832 1.2855 1 1 1 !** 11 0.696608 0.250000 0.734273 9.9049 1.7944 33.2920 1 1 1 !** 12 0.408444 0.250000 0.765368 5.7845 1.7944 34.7082 1 1 1 !** 13 0.731289 0.750000 0.794813 10.3964 5.3832 36.0373 1 1 1 !** 14 0.263504 0.750000 0.798383 3.7109 5.3832 36.2087 1 1 1 !** 15 -0.005242 0.750000 0.848743 -0.1333 5.3832 38.4985 1 1 1 !** 16 0.508474 0.750000 0.863414 7.2074 5.3832 39.1535 1 1 1 !** 17 -0.000447 0.250000 0.907351 -0.0688 1.7944 41.1568 1 1 1 !** 18 0.498601 0.250000 0.920385 7.0623 1.7944 41.7379 1 1 1 !** 19 0.762973 0.250000 0.971249 10.8371 1.7944 44.0397 1 1 1 !** 20 0.235885 0.250000 0.971318 3.3043 1.7944 44.0535 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2912980407 -0.0000000000 -0.0202917682 b_vector -0.0000000000 7.1775407684 -0.0000000000 c_vector -0.0687970296 0.0000000000 45.3592881175 -- stress tensor obtained from iteration_unit_cell 207 -- -0.0000084786 -0.0000000000 -0.0000002071 -0.0000000000 0.0000088999 -0.0000000000 -0.0000002071 -0.0000000000 -0.0000028137 -- current cps and pos -- 4.3175847060 5.3831555763 12.0470253755 0.3033920301 0.7500000000 0.2657268718 8.4379596613 5.3831555763 10.6307501532 0.5915558994 0.7500000000 0.2346322950 3.8261123826 1.7943851921 9.3016733931 0.2687109745 0.2500000000 0.2051867743 10.5116133898 1.7943851921 9.1302756601 0.7364960157 0.2500000000 0.2016173720 0.0645139982 1.7943851921 6.8607941637 0.0052423521 0.2500000000 0.1512567949 7.0151488601 1.7943851921 6.1854579160 0.4915260694 0.2500000000 0.1365857381 0.0000138526 5.3831555763 4.2024902810 0.0004469740 0.7500000000 0.0926491470 7.1601674161 5.3831555763 3.6010967472 0.5013991492 0.7500000000 0.0796148082 3.3854397026 5.3831555763 1.2993222320 0.2370265939 0.7500000000 0.0287511549 10.9182188483 5.3831555763 1.2854903546 0.7641147819 0.7500000000 0.0286820109 9.9049163051 1.7943851921 33.2919709738 0.6966079699 0.2500000000 0.7342731282 5.7845413498 1.7943851921 34.7082461961 0.4084441006 0.2500000000 0.7653677050 10.3963886286 5.3831555763 36.0373229562 0.7312890255 0.7500000000 0.7948132257 3.7108876214 5.3831555763 36.2087206892 0.2635039843 0.7500000000 0.7983826280 -0.1333110278 5.3831555763 38.4984939538 -0.0052423521 0.7500000000 0.8487432051 7.2073521510 5.3831555763 39.1535384334 0.5084739306 0.7500000000 0.8634142619 -0.0688108821 1.7943851921 41.1567978366 -0.0004469740 0.2500000000 0.9073508530 7.0623335950 1.7943851921 41.7378996021 0.4986008508 0.2500000000 0.9203851918 10.8370613085 1.7943851921 44.0396741174 0.7629734061 0.2500000000 0.9712488451 3.3042821628 1.7943851921 44.0535059947 0.2358852181 0.2500000000 0.9713179891 -- max. stress : 0.0000088999 -- -- force acting on the unit cell -- a_vector -0.0001211664 -0.0000000000 -0.0000029032 b_vector 0.0000000000 0.0000638795 0.0000000000 c_vector -0.0000088123 0.0000000000 -0.0001276127 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0014814949 -0.0000000000 0.0001170032 b_vector -0.0000000000 -0.0007549230 0.0000000000 c_vector 0.0003502018 -0.0000000000 -0.0098751198 max: 0.0098751198 -- new lattice -- a_vector 14.2927795356 -0.0000000000 -0.0201747650 b_vector -0.0000000000 7.1767858454 -0.0000000000 c_vector -0.0684468278 0.0000000000 45.3494129978 -- new cps and pos -- 4.3181272378 5.3825893841 12.0444367887 0.3033920301 0.7500000000 0.2657268718 8.4389182170 5.3825893841 10.6285023451 0.5915558994 0.7500000000 0.2346322950 3.8265823333 1.7941964614 9.2996785892 0.2687109745 0.2500000000 0.2051867743 10.5127751116 1.7941964614 9.1283708368 0.7364960157 0.2500000000 0.2016173720 0.0645747351 1.7941964614 6.8593010981 0.0052423521 0.2500000000 0.1512567949 7.0159248860 1.7941964614 6.1841666256 0.4915260694 0.2500000000 0.1365857381 0.0000469606 5.3825893841 4.2015754119 0.0004469740 0.7500000000 0.0926491470 7.1609381177 5.3825893841 3.6003692068 0.5013991492 0.7500000000 0.0796148082 3.3858009250 5.3825893841 1.2990660438 0.2370265939 0.7500000000 0.0287511549 10.9193609250 5.3825893841 1.2852965202 0.7641147819 0.7500000000 0.0286820109 9.9062054700 1.7941964614 33.2848014441 0.6966079699 0.2500000000 0.7342731282 5.7854144908 1.7941964614 34.7007358877 0.4084441006 0.2500000000 0.7653677050 10.3977503746 5.3825893841 36.0295596436 0.7312890255 0.7500000000 0.7948132257 3.7115575962 5.3825893841 36.2008673960 0.2635039843 0.7500000000 0.7983826280 -0.1330215629 5.3825893841 38.4901118996 -0.0052423521 0.7500000000 0.8487432051 7.2084078218 5.3825893841 39.1450716072 0.5084739306 0.7500000000 0.8634142619 -0.0684937884 1.7941964614 41.1478375859 -0.0004469740 0.2500000000 0.9073508530 7.0633945902 1.7941964614 41.7288690260 0.4986008508 0.2500000000 0.9203851918 10.8385317828 1.7941964614 44.0301721890 0.7629734061 0.2500000000 0.9712488451 3.3049717829 1.7941964614 44.0439417126 0.2358852181 0.2500000000 0.9713179891 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4396 0.0000 0.0002 14.2928 -0.0000 -0.0684 0.0000 0.8755 0.0000 -0.0000 7.1768 0.0000 0.0007 -0.0000 0.1386 -0.0202 -0.0000 45.3494 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.29279 a2= 7.17679 a3= 45.34946 a.u. a = 90.00000 b = 90.16735 g = 90.00000 deg. axis angle 19.36552 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4396 0.0000 0.0002 14.2928 -0.0000 -0.0684 0.0000 0.8755 0.0000 -0.0000 7.1768 0.0000 0.0007 -0.0000 0.1386 -0.0202 -0.0000 45.3494 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.318127238 5.382589384 12.044436789 0.000000000 2 8.438918217 5.382589384 10.628502345 0.000000000 3 3.826582333 1.794196461 9.299678589 0.000000000 4 10.512775112 1.794196461 9.128370837 0.000000000 5 0.064574735 1.794196461 6.859301098 0.000000000 6 7.015924886 1.794196461 6.184166626 0.000000000 7 0.000046961 5.382589384 4.201575412 0.000000000 8 7.160938118 5.382589384 3.600369207 0.000000000 9 3.385800925 5.382589384 1.299066044 0.000000000 10 10.919360925 5.382589384 1.285296520 0.000000000 11 9.906205470 1.794196461 33.284801444 0.000000000 12 5.785414491 1.794196461 34.700735888 0.000000000 13 10.397750375 5.382589384 36.029559644 0.000000000 14 3.711557596 5.382589384 36.200867396 0.000000000 15 -0.133021563 5.382589384 38.490111900 0.000000000 16 7.208407822 5.382589384 39.145071607 0.000000000 17 -0.068493788 1.794196461 41.147837586 0.000000000 18 7.063394590 1.794196461 41.728869026 0.000000000 19 10.838531783 1.794196461 44.030172189 0.000000000 20 3.304971783 1.794196461 44.043941713 0.000000000 === Symmetrized internal coordinates === 1 0.303392030 0.750000000 0.265726872 2 0.591555899 0.750000000 0.234632295 3 0.268710974 0.250000000 0.205186774 4 0.736496016 0.250000000 0.201617372 5 0.005242352 0.250000000 0.151256795 6 0.491526069 0.250000000 0.136585738 7 0.000446974 0.750000000 0.092649147 8 0.501399149 0.750000000 0.079614808 9 0.237026594 0.750000000 0.028751155 10 0.764114782 0.750000000 0.028682011 11 0.696607970 0.250000000 0.734273128 12 0.408444101 0.250000000 0.765367705 13 0.731289026 0.750000000 0.794813226 14 0.263503984 0.750000000 0.798382628 15 -0.005242352 0.750000000 0.848743205 16 0.508473931 0.750000000 0.863414262 17 -0.000446974 0.250000000 0.907350853 18 0.498600851 0.250000000 0.920385192 19 0.762973406 0.250000000 0.971248845 20 0.235885218 0.250000000 0.971317989 === Lattice parameters === a ,b ,c = 14.29279377 7.17678585 45.34946465 Bohr alpha,beta,gamma = 90.00000000 90.16735264 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 3.5884 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 3.5884 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 -0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 58 KNXP,KNYP,KNZP = 19 10 58 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 58 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5043 40217 40217 !pwBS kgp_reduced = 40217 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40217 !kgp = 40217 !kgp_reduced = 40217 !|| ista_kngp, iend_kngp = 1, 2011, mp_kngp = 2011, kngp = 40217 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 782 n_rGpv = 19 10 58 mmdim = 38 20 116 !pwBS: g_list size = 38 20 116 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 145767616 197039616 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 197104128 197104256 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1098 -0.3283 0.0691 -0.2500 -0.3750 0.5000 0.5000 2 -0.1098 -0.1094 0.0691 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5054 5054 6217 !# JJT(=sum(iba)) = 10053 MEAN GRV = 3.99982836 !# pwbs kg_gamma = 0 ! iba( 1) = 4999, nbase( 4999, 1) = 6217 ! iba( 2) = 5054, nbase( 5054, 2) = 5709 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2011, mp_kgpm = 2011, kgpm = 40217 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4999 <> !|| ik = 2 iba( 2) = 5054 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002052543413 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2052543413D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40217 newldg = 13329 Ewald sum = 0.197667289535D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 14 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.86400 1 1 2 8 m_XC_cal_potential 0.08700 4 2 3 13 m_ES_WF_in_Rspace(1) 0.03500 42 3 4 15 m_ES_Vnonlocal_W 0.03300 8 4 5 11 betar_dot_Psi 0.02700 12 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 10 modified_gram_schmidt 0.01600 4 7 8 16 evolve_WFs_in_subspace 0.01500 2 8 9 26 m_Force_term_drv_of_flmt 0.01500 1 9 10 4 m_PP_local_part 0.01300 1 10 11 12 energy_eigen_values 0.01200 4 11 12 22 m_CD_softpart 0.00700 1 12 13 6 m_IS_structure_factor 0.00100 1 13 14 28 m_Force_term_Elocal_and_Epc 0.00100 1 14 <> ---- iteration(total, unitcell, ionic, elelctronic) = 7933 208 1 1 ---- TOTAL ENERGY FOR 7933 -TH ITER= -49.124559262631 edel = 0.294805D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.273526774622 HA= 210.268027567745 XC= -21.944936358922 LO= -503.965973570001 NL= 17.577516289875 EW= 197.667289535018 PC= 0.000000000000 EN= -0.000009500966 PHYSICALLY CORRECT ENERGY = -49.124554512148 ### Warning(4202): Number of <> = 967, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 7933) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06300 24.42 6 1 2 17 decide_correction_vector 0.05500 21.32 6 2 3 20 prepare_Hloc_phi 0.03900 15.12 6 3 4 13 m_ES_WF_in_Rspace(1) 0.03800 14.73 54 4 5 15 m_ES_Vnonlocal_W 0.03400 13.18 8 5 6 8 m_XC_cal_potential 0.02400 9.30 2 6 7 11 betar_dot_Psi 0.02200 8.53 10 7 8 16 evolve_WFs_in_subspace 0.01600 6.20 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01000 3.88 6 9 10 22 m_CD_softpart 0.00800 3.10 1 10 Total cputime of ( 7933 )-th iteration 0.25800 / 1721.619 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7934 208 1 2 ---- TOTAL ENERGY FOR 7934 -TH ITER= -76.079610344063 edel = -0.269551D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.700716628326 HA= 290.236376402368 XC= -24.234343453890 LO= -593.209702846406 NL= 20.760053390522 EW= 197.667289535018 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 232, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7935 208 1 3 ---- TOTAL ENERGY FOR 7935 -TH ITER= -77.773464459663 edel = -0.169385D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.648876662479 HA= 289.774364303489 XC= -24.370246420354 LO= -592.125488192719 NL= 19.631739652423 EW= 197.667289535018 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7936 208 1 4 ---- TOTAL ENERGY FOR 7936 -TH ITER= -78.204405680652 edel = -0.430941D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.208690126668 HA= 287.048325929842 XC= -24.273392724102 LO= -588.754331108240 NL= 18.899012560162 EW= 197.667289535018 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7937 208 1 5 ---- TOTAL ENERGY FOR 7937 -TH ITER= -78.426255830514 edel = -0.221850D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.305760243432 HA= 283.820043502352 XC= -23.951394893229 LO= -583.878151247078 NL= 17.610197028990 EW= 197.667289535018 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7938 208 1 6 ---- TOTAL ENERGY FOR 7938 -TH ITER= -78.453005481427 edel = -0.267497D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.321392897932 HA= 283.286808273383 XC= -23.954783415450 LO= -583.363858677237 NL= 17.590145904926 EW= 197.667289535018 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7939 208 1 7 ---- TOTAL ENERGY FOR 7939 -TH ITER= -78.528705375236 edel = -0.756999D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.319801436959 HA= 280.492190697612 XC= -23.955617975861 LO= -580.551547049415 NL= 17.499177980451 EW= 197.667289535018 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7940 208 1 8 ---- TOTAL ENERGY FOR 7940 -TH ITER= -78.544124469556 edel = -0.154191D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.259602166273 HA= 279.794988173055 XC= -23.933514707184 LO= -579.776107272929 NL= 17.443617636210 EW= 197.667289535018 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 100, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7941 208 1 9 ---- TOTAL ENERGY FOR 7941 -TH ITER= -78.576937351759 edel = -0.328129D-01 : SOLVER = SUBMAT + RMM3 KI= 30.171515437667 HA= 277.645900578600 XC= -23.899230480646 LO= -577.579711454580 NL= 17.417299032182 EW= 197.667289535018 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 895, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 7941) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 20.89 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02800 17.72 36 2 3 11 betar_dot_Psi 0.02500 15.82 10 3 4 8 m_XC_cal_potential 0.02400 15.19 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.49 2 5 6 10 modified_gram_schmidt 0.01100 6.96 2 6 7 22 m_CD_softpart 0.00700 4.43 1 7 8 12 energy_eigen_values 0.00500 3.16 2 8 9 25 m_CD_mix_pulay 0.00100 0.63 1 9 Total cputime of ( 7941 )-th iteration 0.15800 / 1723.588 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7942 208 1 10 ---- TOTAL ENERGY FOR 7942 -TH ITER= -78.587308515348 edel = -0.103712D-01 : SOLVER = SUBMAT + RMM3 KI= 30.119330788942 HA= 276.473127451630 XC= -23.880227200271 LO= -576.359761857037 NL= 17.392932766370 EW= 197.667289535018 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 271, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7943 208 1 11 ---- TOTAL ENERGY FOR 7943 -TH ITER= -78.591853664924 edel = -0.454515D-02 : SOLVER = SUBMAT + RMM3 KI= 30.133378634027 HA= 276.361562331660 XC= -23.885674907352 LO= -576.272939903784 NL= 17.404530645507 EW= 197.667289535018 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3041, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7944 208 1 12 ---- TOTAL ENERGY FOR 7944 -TH ITER= -78.595560393728 edel = -0.370673D-02 : SOLVER = SUBMAT + RMM3 KI= 30.140021076673 HA= 275.064662412681 XC= -23.887370200795 LO= -574.995205291606 NL= 17.415042074300 EW= 197.667289535018 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3783, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 7944) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 19.53 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02600 15.38 36 2 3 11 betar_dot_Psi 0.02500 14.79 10 3 4 8 m_XC_cal_potential 0.02300 13.61 2 4 5 10 modified_gram_schmidt 0.02200 13.02 2 5 6 16 evolve_WFs_in_subspace 0.01500 8.88 2 6 7 22 m_CD_softpart 0.00700 4.14 1 7 8 12 energy_eigen_values 0.00500 2.96 2 8 9 25 m_CD_mix_pulay 0.00100 0.59 1 9 Total cputime of ( 7944 )-th iteration 0.16900 / 1724.072 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7945 208 1 13 ---- TOTAL ENERGY FOR 7945 -TH ITER= -78.603042071477 edel = -0.748168D-02 : SOLVER = SUBMAT + RMM3 KI= 30.097554438559 HA= 274.024668777212 XC= -23.870247625979 LO= -573.922239398067 NL= 17.399932201780 EW= 197.667289535018 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4022, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 7945) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03400 21.66 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02700 17.20 36 2 3 8 m_XC_cal_potential 0.02300 14.65 2 3 4 11 betar_dot_Psi 0.02100 13.38 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.55 2 5 6 10 modified_gram_schmidt 0.01300 8.28 2 6 7 22 m_CD_softpart 0.00700 4.46 1 7 8 12 energy_eigen_values 0.00500 3.18 2 8 9 23 m_CD_hardpart 0.00100 0.64 1 9 Total cputime of ( 7945 )-th iteration 0.15700 / 1724.229 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7946 208 1 14 ---- TOTAL ENERGY FOR 7946 -TH ITER= -78.603397306128 edel = -0.355235D-03 : SOLVER = SUBMAT + RMM3 KI= 30.057067549670 HA= 273.251833466575 XC= -23.853452930201 LO= -573.106896199661 NL= 17.380761272471 EW= 197.667289535018 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3590, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7947 208 1 15 ---- TOTAL ENERGY FOR 7947 -TH ITER= -78.604718715472 edel = -0.132141D-02 : SOLVER = SUBMAT + RMM3 KI= 30.048981994122 HA= 273.316456442181 XC= -23.851188157481 LO= -573.156099388956 NL= 17.369840859643 EW= 197.667289535018 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2267, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7948 208 1 16 ---- TOTAL ENERGY FOR 7948 -TH ITER= -78.604891761916 edel = -0.173046D-03 : SOLVER = SUBMAT + RMM3 KI= 30.045612978386 HA= 273.592804522349 XC= -23.850031499337 LO= -573.429816396415 NL= 17.369249098082 EW= 197.667289535018 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7949 208 1 17 ---- TOTAL ENERGY FOR 7949 -TH ITER= -78.604961142617 edel = -0.693807D-04 : SOLVER = SUBMAT + RMM3 KI= 30.048444037982 HA= 273.669210720174 XC= -23.851846863156 LO= -573.509315035680 NL= 17.371256463045 EW= 197.667289535018 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7950 208 1 18 ---- TOTAL ENERGY FOR 7950 -TH ITER= -78.604932426754 edel = 0.287159D-04 : SOLVER = SUBMAT + RMM3 KI= 30.047903972381 HA= 273.667924854417 XC= -23.851630115369 LO= -573.508025224850 NL= 17.371604551648 EW= 197.667289535018 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7951 208 1 19 ---- TOTAL ENERGY FOR 7951 -TH ITER= -78.605016290453 edel = -0.838637D-04 : SOLVER = SUBMAT + RMM3 KI= 30.045633062770 HA= 273.603910066532 XC= -23.850602778071 LO= -573.442502797285 NL= 17.371256620584 EW= 197.667289535018 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7952 208 1 20 ---- TOTAL ENERGY FOR 7952 -TH ITER= -78.605047476702 edel = -0.311862D-04 : SOLVER = SUBMAT + RMM3 KI= 30.042670326615 HA= 273.495460315739 XC= -23.849346082920 LO= -573.331459937064 NL= 17.370338365910 EW= 197.667289535018 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7953 208 1 21 ---- TOTAL ENERGY FOR 7953 -TH ITER= -78.605050420319 edel = -0.294362D-05 : SOLVER = SUBMAT + RMM3 KI= 30.042818799439 HA= 273.480296000992 XC= -23.849409623208 LO= -573.316763496787 NL= 17.370718364228 EW= 197.667289535018 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7954 208 1 22 ---- TOTAL ENERGY FOR 7954 -TH ITER= -78.605050949816 edel = -0.529497D-06 : SOLVER = SUBMAT + RMM3 KI= 30.042455300934 HA= 273.464251302402 XC= -23.849247321143 LO= -573.300251685243 NL= 17.370451918216 EW= 197.667289535018 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7955 208 1 23 ---- TOTAL ENERGY FOR 7955 -TH ITER= -78.605052086412 edel = -0.113660D-05 : SOLVER = SUBMAT + RMM3 KI= 30.042766637350 HA= 273.472704418962 XC= -23.849385004250 LO= -573.309066378588 NL= 17.370638705096 EW= 197.667289535018 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7956 208 1 24 ---- TOTAL ENERGY FOR 7956 -TH ITER= -78.605052575753 edel = -0.489340D-06 : SOLVER = SUBMAT + RMM3 KI= 30.042976781582 HA= 273.478633561932 XC= -23.849470830504 LO= -573.315236904643 NL= 17.370755280862 EW= 197.667289535018 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7957 208 1 25 ---- TOTAL ENERGY FOR 7957 -TH ITER= -78.605052877965 edel = -0.302212D-06 : SOLVER = SUBMAT + RMM3 KI= 30.043015111451 HA= 273.485171181901 XC= -23.849488679182 LO= -573.321821258454 NL= 17.370781231301 EW= 197.667289535018 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7958 208 1 26 ---- TOTAL ENERGY FOR 7958 -TH ITER= -78.605052882485 edel = -0.452019D-08 : SOLVER = SUBMAT + RMM3 KI= 30.043055270202 HA= 273.492795695656 XC= -23.849499357382 LO= -573.329491889818 NL= 17.370797863839 EW= 197.667289535018 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7959 208 1 27 ---- TOTAL ENERGY FOR 7959 -TH ITER= -78.605052950274 edel = -0.677892D-07 : SOLVER = SUBMAT + RMM3 KI= 30.043020547351 HA= 273.490419816665 XC= -23.849486085165 LO= -573.327074208179 NL= 17.370777444035 EW= 197.667289535018 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7960 208 1 28 ---- TOTAL ENERGY FOR 7960 -TH ITER= -78.605052968155 edel = -0.178808D-07 : SOLVER = SUBMAT + RMM3 KI= 30.043002793696 HA= 273.490152276708 XC= -23.849478885973 LO= -573.326784060563 NL= 17.370765372958 EW= 197.667289535018 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7961 208 1 29 ---- TOTAL ENERGY FOR 7961 -TH ITER= -78.605053008357 edel = -0.402016D-07 : SOLVER = SUBMAT + RMM3 KI= 30.043001566843 HA= 273.487160870452 XC= -23.849478250078 LO= -573.323795079394 NL= 17.370768348801 EW= 197.667289535018 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7962 208 1 30 ---- TOTAL ENERGY FOR 7962 -TH ITER= -78.605053012151 edel = -0.379444D-08 : SOLVER = SUBMAT + RMM3 KI= 30.042960440424 HA= 273.485281605425 XC= -23.849461687394 LO= -573.321871055235 NL= 17.370748149610 EW= 197.667289535018 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7963 208 1 31 ---- TOTAL ENERGY FOR 7963 -TH ITER= -78.605053019866 edel = -0.771448D-08 : SOLVER = SUBMAT + RMM3 KI= 30.042971699684 HA= 273.486265392263 XC= -23.849466368079 LO= -573.322867159226 NL= 17.370753880474 EW= 197.667289535018 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7964 208 1 32 ---- TOTAL ENERGY FOR 7964 -TH ITER= -78.605053028779 edel = -0.891302D-08 : SOLVER = SUBMAT + RMM3 KI= 30.042984260088 HA= 273.487166457358 XC= -23.849471468914 LO= -573.323779309512 NL= 17.370757497184 EW= 197.667289535018 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7965 208 1 33 ---- TOTAL ENERGY FOR 7965 -TH ITER= -78.605053029831 edel = -0.105207D-08 : SOLVER = SUBMAT + RMM3 KI= 30.042979668013 HA= 273.487024863609 XC= -23.849469869191 LO= -573.323631079057 NL= 17.370753851777 EW= 197.667289535018 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1052D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.100366583139D-02 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 7965 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.318127 5.382589 12.044437 0.000046 0.000000 0.001003 0.001004 !forc 2 11 9.906205 1.794196 33.284801 -0.000046 0.000000 -0.001003 0.001004 !forc 3 2 8.438918 5.382589 10.628502 -0.000089 0.000000 0.000785 0.000790 !forc 4 12 5.785414 1.794196 34.700736 0.000089 0.000000 -0.000785 0.000790 !forc 5 3 3.826582 1.794196 9.299679 0.000000 0.000000 0.000712 0.000712 !forc 6 13 10.397750 5.382589 36.029560 -0.000000 0.000000 -0.000712 0.000712 !forc 7 4 10.512775 1.794196 9.128371 -0.000027 0.000000 0.000682 0.000683 !forc 8 14 3.711558 5.382589 36.200867 0.000027 0.000000 -0.000682 0.000683 !forc 9 5 0.064575 1.794196 6.859301 -0.000014 0.000000 0.000601 0.000601 !forc 10 15 -0.133022 5.382589 38.490112 0.000014 0.000000 -0.000601 0.000601 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 40217 newldg = 13329 Ewald sum = 0.197475011086D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 7965) >> no id subroutine name time(sec) r(%) count no(2) 1 8 m_XC_cal_potential 0.03600 17.73 3 1 2 13 m_ES_WF_in_Rspace(1) 0.03500 17.24 42 2 3 15 m_ES_Vnonlocal_W 0.03400 16.75 8 3 4 11 betar_dot_Psi 0.02600 12.81 12 4 5 10 modified_gram_schmidt 0.01500 7.39 4 5 6 16 evolve_WFs_in_subspace 0.01500 7.39 2 6 7 26 m_Force_term_drv_of_flmt 0.01500 7.39 1 7 8 12 energy_eigen_values 0.01200 5.91 4 8 9 22 m_CD_softpart 0.00700 3.45 1 9 10 25 m_CD_mix_pulay 0.00100 0.49 1 10 Total cputime of ( 7965 )-th iteration 0.20300 / 1727.436 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7966 208 2 1 ---- TOTAL ENERGY FOR 7966 -TH ITER= -78.605076127820 edel = -0.230980D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.039815331811 HA= 273.296426490052 XC= -23.848166757601 LO= -572.937859236481 NL= 17.369696958532 EW= 197.475011085867 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 7966) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06400 24.71 6 1 2 17 decide_correction_vector 0.05700 22.01 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 16.99 54 3 4 20 prepare_Hloc_phi 0.03800 14.67 6 4 5 15 m_ES_Vnonlocal_W 0.03500 13.51 8 5 6 11 betar_dot_Psi 0.02500 9.65 10 6 7 8 m_XC_cal_potential 0.02400 9.27 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.79 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00900 3.47 6 9 10 22 m_CD_softpart 0.00800 3.09 1 10 Total cputime of ( 7966 )-th iteration 0.25900 / 1727.695 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7967 208 2 2 ---- TOTAL ENERGY FOR 7967 -TH ITER= -78.605076195260 edel = -0.674402D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.039702632799 HA= 273.287736689937 XC= -23.848130284455 LO= -572.929208414905 NL= 17.369812095497 EW= 197.475011085867 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7968 208 2 3 ---- TOTAL ENERGY FOR 7968 -TH ITER= -78.605076283457 edel = -0.881965D-07 : SOLVER = SUBMAT + RMM3 KI= 30.039753406161 HA= 273.289778911031 XC= -23.848152264468 LO= -572.931319396823 NL= 17.369851974775 EW= 197.475011085867 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 7968) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 21.02 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02400 15.29 36 2 3 11 betar_dot_Psi 0.02300 14.65 10 3 4 8 m_XC_cal_potential 0.02200 14.01 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.55 2 5 6 10 modified_gram_schmidt 0.01200 7.64 2 6 7 22 m_CD_softpart 0.00700 4.46 1 7 8 12 energy_eigen_values 0.00400 2.55 2 8 9 24 m_CD_convergence_check 0.00100 0.64 1 9 Total cputime of ( 7968 )-th iteration 0.15700 / 1728.112 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7969 208 2 4 ---- TOTAL ENERGY FOR 7969 -TH ITER= -78.605076346131 edel = -0.626747D-07 : SOLVER = SUBMAT + RMM3 KI= 30.039797293681 HA= 273.292215009145 XC= -23.848167681478 LO= -572.933805973446 NL= 17.369873920100 EW= 197.475011085867 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7970 208 2 5 ---- TOTAL ENERGY FOR 7970 -TH ITER= -78.605076389486 edel = -0.433551D-07 : SOLVER = SUBMAT + RMM3 KI= 30.039870187038 HA= 273.296880189277 XC= -23.848194928574 LO= -572.938570227336 NL= 17.369927304241 EW= 197.475011085867 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7971 208 2 6 ---- TOTAL ENERGY FOR 7971 -TH ITER= -78.605076391434 edel = -0.194748D-08 : SOLVER = SUBMAT + RMM3 KI= 30.039867886150 HA= 273.296822631080 XC= -23.848192988644 LO= -572.938512854010 NL= 17.369927848122 EW= 197.475011085867 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1947D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.935778505952D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 7971 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.318287 5.382589 12.047946 0.000009 0.000000 0.000936 0.000936 !forc 2 11 9.906046 1.794196 33.281292 -0.000009 0.000000 -0.000936 0.000936 !forc 3 2 8.438608 5.382589 10.631249 -0.000049 0.000000 0.000737 0.000739 !forc 4 12 5.785725 1.794196 34.697990 0.000049 0.000000 -0.000737 0.000739 !forc 5 3 3.826583 1.794196 9.302170 0.000022 0.000000 0.000722 0.000722 !forc 6 13 10.397750 5.382589 36.027069 -0.000022 0.000000 -0.000722 0.000722 !forc 7 4 10.512682 1.794196 9.130759 -0.000056 0.000000 0.000655 0.000658 !forc 8 14 3.711651 5.382589 36.198479 0.000056 0.000000 -0.000655 0.000658 !forc 9 5 0.064526 1.794196 6.861404 -0.000015 0.000000 0.000543 0.000544 !forc 10 15 -0.132973 5.382589 38.488009 0.000015 0.000000 -0.000543 0.000544 STRESS TENSOR KI 0.0042679815 -0.0000000000 0.0000092342 -0.0000000000 0.0043010626 -0.0000000000 0.0000092342 -0.0000000000 0.0043464370 STRESS TENSOR G1 -0.0004243839 0.0000000000 -0.0000045487 0.0000000000 -0.0004227290 0.0000000000 -0.0000045487 0.0000000000 -0.0004344234 STRESS TENSOR G2 0.0003007541 -0.0000000000 0.0000030158 -0.0000000000 0.0003006790 -0.0000000000 0.0000030158 -0.0000000000 0.0003067891 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014470002 0.0000000000 0.0000000000 0.0000000000 -0.0014470002 0.0000000000 -0.0000000000 0.0000000000 -0.0014470002 STRESS TENSOR XC -0.0015706300 0.0000000000 -0.0000015329 0.0000000000 -0.0015690501 0.0000000000 -0.0000015329 0.0000000000 -0.0015746345 STRESS TENSOR LO -0.1186495080 0.0000000000 0.0010422948 0.0000000000 -0.1206617850 -0.0000000000 0.0010422948 -0.0000000000 0.1142208592 STRESS TENSOR HA 0.0572068872 -0.0000000000 -0.0003371624 -0.0000000000 0.0580447622 0.0000000000 -0.0003371624 0.0000000000 -0.0565003205 STRESS TENSOR NL 0.0052354478 -0.0000000000 -0.0000534017 -0.0000000000 0.0052420655 -0.0000000000 -0.0000534017 -0.0000000000 0.0052061590 STRESS TENSOR EW 0.0535010228 -0.0000000000 -0.0006596674 -0.0000000000 0.0546520937 0.0000000000 -0.0006596674 0.0000000000 -0.0657014523 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000087987 -0.0000000000 -0.0000002354 -0.0000000000 0.0000091488 0.0000000000 -0.0000002354 0.0000000000 -0.0000029522 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000087987 -0.0000000000 -0.0000002354 -0.0000000000 0.0000091488 0.0000000000 -0.0000002354 0.0000000000 -0.0000029522 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.31828690 5.38258938 12.04794599 0.3034036 0.7500000 0.2658043 !ion 2 8.43860809 5.38258938 10.63124854 0.5915345 0.7500000 0.2346928 !ion 3 3.82658255 1.79419646 9.30216951 0.2687113 0.2500000 0.2052417 !ion 4 10.51268159 1.79419646 9.13075945 0.7364897 0.2500000 0.2016700 !ion 5 0.06452629 1.79419646 6.86140412 0.0052392 0.2500000 0.1513032 !ion 6 7.01584676 1.79419646 6.18595836 0.4915208 0.2500000 0.1366252 !ion 7 -0.00001754 5.38258938 4.20264600 0.0004426 0.7500000 0.0926728 !ion 8 7.16095460 5.38258938 3.60119123 0.5014004 0.7500000 0.0796329 !ion 9 3.38583061 5.38258938 1.29962853 0.2370287 0.7500000 0.0287636 !ion 10 10.91934005 5.38258938 1.28575620 0.7641134 0.7500000 0.0286921 !ion 11 9.90604581 1.79419646 33.28129224 0.6965964 0.2500000 0.7341957 !ion 12 5.78572461 1.79419646 34.69798970 0.4084655 0.2500000 0.7653072 !ion 13 10.39775016 5.38258938 36.02706872 0.7312887 0.7500000 0.7947583 !ion 14 3.71165112 5.38258938 36.19847878 0.2635103 0.7500000 0.7983300 !ion 15 -0.13297312 5.38258938 38.48800888 -0.0052392 0.7500000 0.8486968 !ion 16 7.20848594 5.38258938 39.14327987 0.5084792 0.7500000 0.8633748 !ion 17 -0.06842928 1.79419646 41.14676700 -0.0004426 0.2500000 0.9073272 !ion 18 7.06337811 1.79419646 41.72804700 0.4985996 0.2500000 0.9203671 !ion 19 10.83850210 1.79419646 44.02960970 0.7629713 0.2500000 0.9712364 !ion 20 3.30499266 1.79419646 44.04348203 0.2358866 0.2500000 0.9713079 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05674592 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.008569 0.019736 0.026689 0.073987 0.085272 0.101679 ik = 2 0.032595 0.045667 0.052319 0.102264 0.103705 0.133178 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.03300 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 36 3 4 11 betar_dot_Psi 0.02500 10 4 5 16 evolve_WFs_in_subspace 0.01500 2 5 6 26 m_Force_term_drv_of_flmt 0.01400 1 6 7 10 modified_gram_schmidt 0.01100 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00500 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 28 m_Force_term_Elocal_and_Epc 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303404 0.750000 0.265804 4.3183 5.3826 12.0479 1 1 1 !** 2 0.591534 0.750000 0.234693 8.4386 5.3826 10.6312 1 1 1 !** 3 0.268711 0.250000 0.205242 3.8266 1.7942 9.3022 1 1 1 !** 4 0.736490 0.250000 0.201670 10.5127 1.7942 9.1308 1 1 1 !** 5 0.005239 0.250000 0.151303 0.0645 1.7942 6.8614 1 1 1 !** 6 0.491521 0.250000 0.136625 7.0158 1.7942 6.1860 1 1 1 !** 7 0.000443 0.750000 0.092673 -0.0000 5.3826 4.2026 1 1 1 !** 8 0.501400 0.750000 0.079633 7.1610 5.3826 3.6012 1 1 1 !** 9 0.237029 0.750000 0.028764 3.3858 5.3826 1.2996 1 1 1 !** 10 0.764113 0.750000 0.028692 10.9193 5.3826 1.2858 1 1 1 !** 11 0.696596 0.250000 0.734196 9.9060 1.7942 33.2813 1 1 1 !** 12 0.408466 0.250000 0.765307 5.7857 1.7942 34.6980 1 1 1 !** 13 0.731289 0.750000 0.794758 10.3978 5.3826 36.0271 1 1 1 !** 14 0.263510 0.750000 0.798330 3.7117 5.3826 36.1985 1 1 1 !** 15 -0.005239 0.750000 0.848697 -0.1330 5.3826 38.4880 1 1 1 !** 16 0.508479 0.750000 0.863375 7.2085 5.3826 39.1433 1 1 1 !** 17 -0.000443 0.250000 0.907327 -0.0684 1.7942 41.1468 1 1 1 !** 18 0.498600 0.250000 0.920367 7.0634 1.7942 41.7280 1 1 1 !** 19 0.762971 0.250000 0.971236 10.8385 1.7942 44.0296 1 1 1 !** 20 0.235887 0.250000 0.971308 3.3050 1.7942 44.0435 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2927795356 -0.0000000000 -0.0201747650 b_vector -0.0000000000 7.1767858454 -0.0000000000 c_vector -0.0684468278 0.0000000000 45.3494129978 -- stress tensor obtained from iteration_unit_cell 208 -- -0.0000087987 -0.0000000000 -0.0000002354 -0.0000000000 0.0000091488 0.0000000000 -0.0000002354 0.0000000000 -0.0000029522 -- current cps and pos -- 4.3182869013 5.3825893841 12.0479459888 0.3034035716 0.7500000000 0.2658042583 8.4386080931 5.3825893841 10.6312485354 0.5915344914 0.7500000000 0.2346928417 3.8265825459 1.7941964614 9.3021695136 0.2687112524 0.2500000000 0.2052417018 10.5126815920 1.7941964614 9.1307594541 0.7364897248 0.2500000000 0.2016700406 0.0645262882 1.7941964614 6.8614041151 0.0052391846 0.2500000000 0.1513031671 7.0158467633 1.7941964614 6.1859583599 0.4915207928 0.2500000000 0.1366252453 -0.0000175434 5.3825893841 4.2026459964 0.0004425740 0.7500000000 0.0926727525 7.1609546000 5.3825893841 3.6011912348 0.5014003892 0.7500000000 0.0796329353 3.3858306059 5.3825893841 1.2996285309 0.2370287299 0.7500000000 0.0287635593 10.9193400510 5.3825893841 1.2857561983 0.7641133700 0.7500000000 0.0286921466 9.9060458065 1.7941964614 33.2812922440 0.6965964284 0.2500000000 0.7341957417 5.7857246147 1.7941964614 34.6979896974 0.4084655086 0.2500000000 0.7653071583 10.3977501620 5.3825893841 36.0270687192 0.7312887476 0.7500000000 0.7947582982 3.7116511159 5.3825893841 36.1984787787 0.2635102752 0.7500000000 0.7983299594 -0.1329731160 5.3825893841 38.4880088827 -0.0052391846 0.7500000000 0.8486968329 7.2084859445 5.3825893841 39.1432798729 0.5084792072 0.7500000000 0.8633747547 -0.0684292844 1.7941964614 41.1467670013 -0.0004425740 0.2500000000 0.9073272475 7.0633781078 1.7941964614 41.7280469980 0.4985996108 0.2500000000 0.9203670647 10.8385021020 1.7941964614 44.0296097019 0.7629712701 0.2500000000 0.9712364407 3.3049926568 1.7941964614 44.0434820345 0.2358866300 0.2500000000 0.9713078534 -- max. stress : 0.0000091488 -- -- force acting on the unit cell -- a_vector -0.0001257534 -0.0000000000 -0.0000033055 b_vector 0.0000000000 0.0000656592 0.0000000000 c_vector -0.0000100747 0.0000000000 -0.0001338644 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0015601594 -0.0000000000 0.0001228295 b_vector -0.0000000000 -0.0007956766 0.0000000000 c_vector 0.0003675887 -0.0000000000 -0.0103877133 max: 0.0103877133 -- new lattice -- a_vector 14.2943396950 -0.0000000000 -0.0200519354 b_vector -0.0000000000 7.1759901688 -0.0000000000 c_vector -0.0680792391 0.0000000000 45.3390252844 -- new cps and pos -- 4.3188579659 5.3819926266 12.0452221573 0.3034035716 0.7500000000 0.2658042583 8.4396172517 5.3819926266 10.6288832713 0.5915344914 0.7500000000 0.2346928417 3.8270772228 1.7939975422 9.3000705274 0.2687112524 0.2500000000 0.2052417018 10.5139047650 1.7939975422 9.1287550262 0.7364897248 0.2500000000 0.2016700406 0.0645900795 1.7939975422 6.8598330647 0.0052391846 0.2500000000 0.1513031671 7.0166638360 1.7939975422 6.1845995093 0.4915207928 0.2500000000 0.1366252453 0.0000172125 5.3819926266 4.2016833928 0.0004425740 0.7500000000 0.0926727525 7.1617661367 5.3819926266 3.6004256174 0.5014003892 0.7500000000 0.0796329353 3.3862109817 5.3819926266 1.2993588574 0.2370287299 0.7500000000 0.0287635593 10.9205427366 5.3819926266 1.2855520082 0.7641133700 0.7500000000 0.0286921466 9.9074024901 1.7939975422 33.2737511918 0.6965964284 0.2500000000 0.7341957417 5.7866432043 1.7939975422 34.6900900777 0.4084655086 0.2500000000 0.7653071583 10.3991832332 5.3819926266 36.0189028217 0.7312887476 0.7500000000 0.7947582982 3.7123556910 5.3819926266 36.1902183228 0.2635102752 0.7500000000 0.7983299594 -0.1326693186 5.3819926266 38.4791922198 -0.0052391846 0.7500000000 0.8486968329 7.2095966200 5.3819926266 39.1343738397 0.5084792072 0.7500000000 0.8633747547 -0.0680964516 1.7939975422 41.1373418916 -0.0004425740 0.2500000000 0.9073272475 7.0644943193 1.7939975422 41.7185477316 0.4985996108 0.2500000000 0.9203670647 10.8400494743 1.7939975422 44.0196144916 0.7629712701 0.2500000000 0.9712364407 3.3057177194 1.7939975422 44.0334213408 0.2358866300 0.2500000000 0.9713078534 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4396 0.0000 0.0002 14.2943 -0.0000 -0.0681 0.0000 0.8756 0.0000 -0.0000 7.1760 0.0000 0.0007 -0.0000 0.1386 -0.0201 -0.0000 45.3390 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.29435 a2= 7.17599 a3= 45.33908 a.u. a = 90.00000 b = 90.16641 g = 90.00000 deg. axis angle 19.37111 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4396 0.0000 0.0002 14.2943 -0.0000 -0.0681 0.0000 0.8756 0.0000 -0.0000 7.1760 0.0000 0.0007 -0.0000 0.1386 -0.0201 -0.0000 45.3390 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.318857966 5.381992627 12.045222157 0.000000000 2 8.439617252 5.381992627 10.628883271 0.000000000 3 3.827077223 1.793997542 9.300070527 0.000000000 4 10.513904765 1.793997542 9.128755026 0.000000000 5 0.064590080 1.793997542 6.859833065 0.000000000 6 7.016663836 1.793997542 6.184599509 0.000000000 7 0.000017213 5.381992627 4.201683393 0.000000000 8 7.161766137 5.381992627 3.600425617 0.000000000 9 3.386210982 5.381992627 1.299358857 0.000000000 10 10.920542737 5.381992627 1.285552008 0.000000000 11 9.907402490 1.793997542 33.273751192 0.000000000 12 5.786643204 1.793997542 34.690090078 0.000000000 13 10.399183233 5.381992627 36.018902822 0.000000000 14 3.712355691 5.381992627 36.190218323 0.000000000 15 -0.132669319 5.381992627 38.479192220 0.000000000 16 7.209596620 5.381992627 39.134373840 0.000000000 17 -0.068096452 1.793997542 41.137341892 0.000000000 18 7.064494319 1.793997542 41.718547732 0.000000000 19 10.840049474 1.793997542 44.019614492 0.000000000 20 3.305717719 1.793997542 44.033421341 0.000000000 === Symmetrized internal coordinates === 1 0.303403572 0.750000000 0.265804258 2 0.591534491 0.750000000 0.234692842 3 0.268711252 0.250000000 0.205241702 4 0.736489725 0.250000000 0.201670041 5 0.005239185 0.250000000 0.151303167 6 0.491520793 0.250000000 0.136625245 7 0.000442574 0.750000000 0.092672752 8 0.501400389 0.750000000 0.079632935 9 0.237028730 0.750000000 0.028763559 10 0.764113370 0.750000000 0.028692147 11 0.696596428 0.250000000 0.734195742 12 0.408465509 0.250000000 0.765307158 13 0.731288748 0.750000000 0.794758298 14 0.263510275 0.750000000 0.798329959 15 -0.005239185 0.750000000 0.848696833 16 0.508479207 0.750000000 0.863374755 17 -0.000442574 0.250000000 0.907327248 18 0.498599611 0.250000000 0.920367065 19 0.762971270 0.250000000 0.971236441 20 0.235886630 0.250000000 0.971307853 === Lattice parameters === a ,b ,c = 14.29435376 7.17599017 45.33907640 Bohr alpha,beta,gamma = 90.00000000 90.16640676 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 3.5880 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 3.5880 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 58 KNXP,KNYP,KNZP = 19 10 58 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 58 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5039 40185 40185 !pwBS kgp_reduced = 40185 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40185 !kgp = 40185 !kgp_reduced = 40185 !|| ista_kngp, iend_kngp = 1, 2010, mp_kngp = 2010, kngp = 40185 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 782 n_rGpv = 19 10 58 mmdim = 38 20 116 !pwBS: g_list size = 38 20 116 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 104066432 190388480 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 182558400 145767360 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1098 -0.3283 0.0691 -0.2500 -0.3750 0.5000 0.5000 2 -0.1098 -0.1094 0.0691 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5052 5052 6219 !# JJT(=sum(iba)) = 10049 MEAN GRV = 3.99970431 !# pwbs kg_gamma = 0 ! iba( 1) = 4997, nbase( 4997, 1) = 6219 ! iba( 2) = 5052, nbase( 5052, 2) = 5705 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2010, mp_kgpm = 2010, kgpm = 40185 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4997 <> !|| ik = 2 iba( 2) = 5052 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002053017163 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2053017163D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40185 newldg = 13329 Ewald sum = 0.197406077694D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.84900 1 1 2 8 m_XC_cal_potential 0.08900 4 2 3 13 m_ES_WF_in_Rspace(1) 0.03300 42 3 4 15 m_ES_Vnonlocal_W 0.03300 8 4 5 11 betar_dot_Psi 0.02900 12 5 6 2 m_PP_vanderbilt_type 0.01900 2 6 7 16 evolve_WFs_in_subspace 0.01500 2 7 8 10 modified_gram_schmidt 0.01400 4 8 9 26 m_Force_term_drv_of_flmt 0.01400 1 9 10 4 m_PP_local_part 0.01300 1 10 11 12 energy_eigen_values 0.01000 4 11 12 22 m_CD_softpart 0.00700 1 12 13 25 m_CD_mix_pulay 0.00100 1 13 14 28 m_Force_term_Elocal_and_Epc 0.00100 1 14 15 30 m_CD_wd_chgq 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 7972 209 1 1 ---- TOTAL ENERGY FOR 7972 -TH ITER= -49.754983022034 edel = 0.288501D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.188032318246 HA= 212.038997486937 XC= -21.990063923007 LO= -505.865712798477 NL= 17.467705498597 EW= 197.406077694325 PC= 0.000000000000 EN= -0.000019298655 PHYSICALLY CORRECT ENERGY = -49.754973372706 ### Warning(4202): Number of <> = 963, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 7972) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06100 23.28 6 1 2 17 decide_correction_vector 0.05800 22.14 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.03 54 3 4 20 prepare_Hloc_phi 0.03900 14.89 6 4 5 15 m_ES_Vnonlocal_W 0.03400 12.98 8 5 6 11 betar_dot_Psi 0.02500 9.54 10 6 7 8 m_XC_cal_potential 0.02400 9.16 2 7 8 16 evolve_WFs_in_subspace 0.01600 6.11 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.58 6 9 10 22 m_CD_softpart 0.00800 3.05 1 10 Total cputime of ( 7972 )-th iteration 0.26200 / 1729.922 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7973 209 1 2 ---- TOTAL ENERGY FOR 7973 -TH ITER= -75.901424818315 edel = -0.261464D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.789214993981 HA= 293.498791712835 XC= -24.265687497997 LO= -596.060116819684 NL= 20.730388512168 EW= 197.406077694325 PC= 0.000000000000 EN= -0.000093413943 PHYSICALLY CORRECT ENERGY = -75.901378111343 ### Warning(4202): Number of <> = 25, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7974 209 1 3 ---- TOTAL ENERGY FOR 7974 -TH ITER= -77.713075277923 edel = -0.181165D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.688010667892 HA= 290.692283583104 XC= -24.384649519754 LO= -592.760770844868 NL= 19.645973141378 EW= 197.406077694325 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7975 209 1 4 ---- TOTAL ENERGY FOR 7975 -TH ITER= -78.209669454282 edel = -0.496594D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.212747723518 HA= 286.372301870384 XC= -24.271442047328 LO= -587.822028018663 NL= 18.892673323481 EW= 197.406077694325 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7976 209 1 5 ---- TOTAL ENERGY FOR 7976 -TH ITER= -78.437847577574 edel = -0.228178D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.358710822643 HA= 283.156288021155 XC= -23.968474631674 LO= -583.062645160110 NL= 17.672195676086 EW= 197.406077694325 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7977 209 1 6 ---- TOTAL ENERGY FOR 7977 -TH ITER= -78.469277741399 edel = -0.314302D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.318859216224 HA= 282.441029783628 XC= -23.953649138878 LO= -582.272468483032 NL= 17.590873186333 EW= 197.406077694325 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7978 209 1 7 ---- TOTAL ENERGY FOR 7978 -TH ITER= -78.520753050926 edel = -0.514753D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.313543746633 HA= 280.603080922270 XC= -23.953190260371 LO= -580.383983069734 NL= 17.493717915950 EW= 197.406077694325 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7979 209 1 8 ---- TOTAL ENERGY FOR 7979 -TH ITER= -78.535638672981 edel = -0.148856D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.265712978499 HA= 279.962656683037 XC= -23.935500639961 LO= -579.684469246524 NL= 17.449883857642 EW= 197.406077694325 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 434, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7980 209 1 9 ---- TOTAL ENERGY FOR 7980 -TH ITER= -78.582204491704 edel = -0.465658D-01 : SOLVER = SUBMAT + RMM3 KI= 30.160226198759 HA= 276.891988226400 XC= -23.895659843758 LO= -576.556901912151 NL= 17.412065144720 EW= 197.406077694325 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1372, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 7980) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03400 21.25 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02900 18.13 36 2 3 8 m_XC_cal_potential 0.02300 14.37 2 3 4 11 betar_dot_Psi 0.02100 13.13 10 4 5 10 modified_gram_schmidt 0.01500 9.38 2 5 6 16 evolve_WFs_in_subspace 0.01500 9.38 2 6 7 22 m_CD_softpart 0.00700 4.38 1 7 8 12 energy_eigen_values 0.00600 3.75 2 8 9 24 m_CD_convergence_check 0.00100 0.62 1 9 10 25 m_CD_mix_pulay 0.00100 0.62 1 10 Total cputime of ( 7980 )-th iteration 0.16000 / 1731.903 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7981 209 1 10 ---- TOTAL ENERGY FOR 7981 -TH ITER= -78.592890503303 edel = -0.106860D-01 : SOLVER = SUBMAT + RMM3 KI= 30.112987249587 HA= 275.541932760230 XC= -23.878416362626 LO= -575.171057081552 NL= 17.395585236732 EW= 197.406077694325 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 52, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7982 209 1 11 ---- TOTAL ENERGY FOR 7982 -TH ITER= -78.591042043853 edel = 0.184846D-02 : SOLVER = SUBMAT + RMM3 KI= 30.137331313154 HA= 276.209790522603 XC= -23.886949542280 LO= -575.869151201917 NL= 17.411859170262 EW= 197.406077694325 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2201, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7983 209 1 12 ---- TOTAL ENERGY FOR 7983 -TH ITER= -78.591001910454 edel = 0.401334D-04 : SOLVER = SUBMAT + RMM3 KI= 30.144529605767 HA= 275.845706844304 XC= -23.888529772235 LO= -575.514265136886 NL= 17.415478854270 EW= 197.406077694325 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3045, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7984 209 1 13 ---- TOTAL ENERGY FOR 7984 -TH ITER= -78.601021333548 edel = -0.100194D-01 : SOLVER = SUBMAT + RMM3 KI= 30.108008002283 HA= 274.580223808689 XC= -23.874525570274 LO= -574.223278969627 NL= 17.402473701056 EW= 197.406077694325 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4134, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7985 209 1 14 ---- TOTAL ENERGY FOR 7985 -TH ITER= -78.604085338053 edel = -0.306400D-02 : SOLVER = SUBMAT + RMM3 KI= 30.065284824708 HA= 273.095847964715 XC= -23.856876457453 LO= -572.698155607926 NL= 17.383736243579 EW= 197.406077694325 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3802, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7986 209 1 15 ---- TOTAL ENERGY FOR 7986 -TH ITER= -78.604527882083 edel = -0.442544D-03 : SOLVER = SUBMAT + RMM3 KI= 30.040635093655 HA= 272.855348756304 XC= -23.848172876996 LO= -572.420490708555 NL= 17.362074159184 EW= 197.406077694325 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2320, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7987 209 1 16 ---- TOTAL ENERGY FOR 7987 -TH ITER= -78.604700406290 edel = -0.172524D-03 : SOLVER = SUBMAT + RMM3 KI= 30.036286553985 HA= 272.919046093490 XC= -23.846637918461 LO= -572.484399446215 NL= 17.364926616585 EW= 197.406077694325 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 257, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 7988 209 1 17 ---- TOTAL ENERGY FOR 7988 -TH ITER= -78.604992751774 edel = -0.292345D-03 : SOLVER = SUBMAT + RMM3 KI= 30.043136503132 HA= 273.203070516523 XC= -23.849722962827 LO= -572.777357655583 NL= 17.369803152656 EW= 197.406077694325 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7989 209 1 18 ---- TOTAL ENERGY FOR 7989 -TH ITER= -78.604989556929 edel = 0.319484D-05 : SOLVER = SUBMAT + RMM3 KI= 30.046343411199 HA= 273.381618340798 XC= -23.851009262478 LO= -572.960159574130 NL= 17.372139833356 EW= 197.406077694325 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7990 209 1 19 ---- TOTAL ENERGY FOR 7990 -TH ITER= -78.604999698040 edel = -0.101411D-04 : SOLVER = SUBMAT + RMM3 KI= 30.045466763609 HA= 273.373173086442 XC= -23.850531055684 LO= -572.951101255606 NL= 17.371915068872 EW= 197.406077694325 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7991 209 1 20 ---- TOTAL ENERGY FOR 7991 -TH ITER= -78.605025288677 edel = -0.255906D-04 : SOLVER = SUBMAT + RMM3 KI= 30.044311581003 HA= 273.308990532013 XC= -23.850011776120 LO= -572.885953312214 NL= 17.371559992315 EW= 197.406077694325 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7992 209 1 21 ---- TOTAL ENERGY FOR 7992 -TH ITER= -78.605033948406 edel = -0.865973D-05 : SOLVER = SUBMAT + RMM3 KI= 30.043497752117 HA= 273.270383885452 XC= -23.849698524808 LO= -572.846397348110 NL= 17.371102592619 EW= 197.406077694325 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 7992) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03500 20.71 8 1 2 11 betar_dot_Psi 0.03000 17.75 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 17.16 36 3 4 8 m_XC_cal_potential 0.02400 14.20 2 4 5 16 evolve_WFs_in_subspace 0.01500 8.88 2 5 6 10 modified_gram_schmidt 0.00800 4.73 2 6 7 22 m_CD_softpart 0.00700 4.14 1 7 8 12 energy_eigen_values 0.00400 2.37 2 8 9 23 m_CD_hardpart 0.00100 0.59 1 9 10 25 m_CD_mix_pulay 0.00100 0.59 1 10 Total cputime of ( 7992 )-th iteration 0.16900 / 1733.836 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7993 209 1 22 ---- TOTAL ENERGY FOR 7993 -TH ITER= -78.605037033257 edel = -0.308485D-05 : SOLVER = SUBMAT + RMM3 KI= 30.042520049091 HA= 273.224617770288 XC= -23.849291976560 LO= -572.799637744831 NL= 17.370677174430 EW= 197.406077694325 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 7993) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03200 19.75 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02800 17.28 36 2 3 11 betar_dot_Psi 0.02600 16.05 10 3 4 8 m_XC_cal_potential 0.02500 15.43 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.26 2 5 6 10 modified_gram_schmidt 0.01300 8.02 2 6 7 22 m_CD_softpart 0.00700 4.32 1 7 8 12 energy_eigen_values 0.00400 2.47 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 10 25 m_CD_mix_pulay 0.00100 0.62 1 10 Total cputime of ( 7993 )-th iteration 0.16200 / 1733.998 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7994 209 1 23 ---- TOTAL ENERGY FOR 7994 -TH ITER= -78.605036923714 edel = 0.109544D-06 : SOLVER = SUBMAT + RMM3 KI= 30.042161672243 HA= 273.212611327605 XC= -23.849156864056 LO= -572.787251780948 NL= 17.370521027118 EW= 197.406077694325 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 7994) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03800 22.49 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02900 17.16 36 2 3 11 betar_dot_Psi 0.02600 15.38 10 3 4 8 m_XC_cal_potential 0.02400 14.20 2 4 5 16 evolve_WFs_in_subspace 0.01600 9.47 2 5 6 10 modified_gram_schmidt 0.00900 5.33 2 6 7 22 m_CD_softpart 0.00700 4.14 1 7 8 12 energy_eigen_values 0.00400 2.37 2 8 9 23 m_CD_hardpart 0.00100 0.59 1 9 10 25 m_CD_mix_pulay 0.00100 0.59 1 10 Total cputime of ( 7994 )-th iteration 0.16900 / 1734.167 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7995 209 1 24 ---- TOTAL ENERGY FOR 7995 -TH ITER= -78.605037329136 edel = -0.405423D-06 : SOLVER = SUBMAT + RMM3 KI= 30.042238498058 HA= 273.216361352421 XC= -23.849192584414 LO= -572.791084572021 NL= 17.370562282494 EW= 197.406077694325 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 7995) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03200 19.88 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02600 16.15 36 2 3 11 betar_dot_Psi 0.02600 16.15 10 3 4 8 m_XC_cal_potential 0.02300 14.29 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.32 2 5 6 10 modified_gram_schmidt 0.01300 8.07 2 6 7 22 m_CD_softpart 0.00700 4.35 1 7 8 12 energy_eigen_values 0.00400 2.48 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 10 25 m_CD_mix_pulay 0.00100 0.62 1 10 Total cputime of ( 7995 )-th iteration 0.16100 / 1734.328 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 7996 209 1 25 ---- TOTAL ENERGY FOR 7996 -TH ITER= -78.605037731174 edel = -0.402037D-06 : SOLVER = SUBMAT + RMM3 KI= 30.042401255890 HA= 273.223349279171 XC= -23.849254329633 LO= -572.798253965114 NL= 17.370642334186 EW= 197.406077694325 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7997 209 1 26 ---- TOTAL ENERGY FOR 7997 -TH ITER= -78.605037853592 edel = -0.122419D-06 : SOLVER = SUBMAT + RMM3 KI= 30.042610817589 HA= 273.233239795761 XC= -23.849336594918 LO= -572.808352879269 NL= 17.370723312919 EW= 197.406077694325 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7998 209 1 27 ---- TOTAL ENERGY FOR 7998 -TH ITER= -78.605037902227 edel = -0.486346D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042511160874 HA= 273.228930348183 XC= -23.849297713974 LO= -572.803946014384 NL= 17.370686622749 EW= 197.406077694325 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 7999 209 1 28 ---- TOTAL ENERGY FOR 7999 -TH ITER= -78.605037922413 edel = -0.201862D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042534339750 HA= 273.231184286548 XC= -23.849306590065 LO= -572.806224497227 NL= 17.370696844256 EW= 197.406077694325 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8000 209 1 29 ---- TOTAL ENERGY FOR 8000 -TH ITER= -78.605037928407 edel = -0.599405D-08 : SOLVER = SUBMAT + RMM3 KI= 30.042531119836 HA= 273.230888200067 XC= -23.849305353814 LO= -572.805929025133 NL= 17.370699436311 EW= 197.406077694325 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8001 209 1 30 ---- TOTAL ENERGY FOR 8001 -TH ITER= -78.605037931962 edel = -0.355514D-08 : SOLVER = SUBMAT + RMM3 KI= 30.042519399179 HA= 273.230462487579 XC= -23.849300410315 LO= -572.805491012070 NL= 17.370693909339 EW= 197.406077694325 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8002 209 1 31 ---- TOTAL ENERGY FOR 8002 -TH ITER= -78.605037927145 edel = 0.481698D-08 : SOLVER = SUBMAT + RMM3 KI= 30.042508149734 HA= 273.230042902003 XC= -23.849296089525 LO= -572.805058488473 NL= 17.370687904790 EW= 197.406077694325 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8003 209 1 32 ---- TOTAL ENERGY FOR 8003 -TH ITER= -78.605037927815 edel = -0.669573D-09 : SOLVER = SUBMAT + RMM3 KI= 30.042507750009 HA= 273.230048439752 XC= -23.849295894136 LO= -572.805063223318 NL= 17.370687305553 EW= 197.406077694325 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.6696D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.987475293854D-03 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 8003 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.318858 5.381993 12.045222 0.000044 0.000000 0.000986 0.000987 !forc 2 11 9.907402 1.793998 33.273751 -0.000044 0.000000 -0.000986 0.000987 !forc 3 2 8.439617 5.381993 10.628883 -0.000093 0.000000 0.000777 0.000783 !forc 4 12 5.786643 1.793998 34.690090 0.000093 0.000000 -0.000777 0.000783 !forc 5 3 3.827077 1.793998 9.300071 -0.000002 0.000000 0.000708 0.000708 !forc 6 13 10.399183 5.381993 36.018903 0.000002 0.000000 -0.000708 0.000708 !forc 7 4 10.513905 1.793998 9.128755 -0.000024 0.000000 0.000673 0.000674 !forc 8 14 3.712356 5.381993 36.190218 0.000024 0.000000 -0.000673 0.000674 !forc 9 5 0.064590 1.793998 6.859833 -0.000011 0.000000 0.000597 0.000597 !forc 10 15 -0.132669 5.381993 38.479192 0.000011 0.000000 -0.000597 0.000597 STRESS TENSOR KI 0.0042689397 0.0000000000 0.0000092367 0.0000000000 0.0043025180 -0.0000000000 0.0000092367 -0.0000000000 0.0043481397 STRESS TENSOR G1 -0.0004244622 -0.0000000000 -0.0000045469 -0.0000000000 -0.0004227955 0.0000000000 -0.0000045469 0.0000000000 -0.0004345239 STRESS TENSOR G2 0.0003008141 0.0000000000 0.0000030145 0.0000000000 0.0003007299 -0.0000000000 0.0000030145 -0.0000000000 0.0003068635 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014474157 -0.0000000000 0.0000000000 -0.0000000000 -0.0014474157 0.0000000000 0.0000000000 0.0000000000 -0.0014474157 STRESS TENSOR XC -0.0015710638 -0.0000000000 -0.0000015324 -0.0000000000 -0.0015694813 0.0000000000 -0.0000015324 0.0000000000 -0.0015750761 STRESS TENSOR LO -0.1186471840 -0.0000000000 0.0010402916 -0.0000000000 -0.1206637789 -0.0000000000 0.0010402916 -0.0000000000 0.1142202854 STRESS TENSOR HA 0.0572053253 0.0000000000 -0.0003361805 0.0000000000 0.0580443145 0.0000000000 -0.0003361805 0.0000000000 -0.0564991925 STRESS TENSOR NL 0.0052367796 0.0000000000 -0.0000534368 0.0000000000 0.0052437232 -0.0000000000 -0.0000534368 -0.0000000000 0.0052075856 STRESS TENSOR EW 0.0534982191 0.0000000000 -0.0006586196 0.0000000000 0.0546524772 0.0000000000 -0.0006586196 0.0000000000 -0.0657040560 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000089841 0.0000000000 -0.0000002410 0.0000000000 0.0000097726 0.0000000000 -0.0000002410 0.0000000000 -0.0000023139 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000089841 0.0000000000 -0.0000002410 0.0000000000 0.0000097726 0.0000000000 -0.0000002410 0.0000000000 -0.0000023139 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.31885797 5.38199263 12.04522216 0.3034036 0.7500000 0.2658043 !ion 2 8.43961725 5.38199263 10.62888327 0.5915345 0.7500000 0.2346928 !ion 3 3.82707722 1.79399754 9.30007053 0.2687113 0.2500000 0.2052417 !ion 4 10.51390477 1.79399754 9.12875503 0.7364897 0.2500000 0.2016700 !ion 5 0.06459008 1.79399754 6.85983306 0.0052392 0.2500000 0.1513032 !ion 6 7.01666384 1.79399754 6.18459951 0.4915208 0.2500000 0.1366252 !ion 7 0.00001721 5.38199263 4.20168339 0.0004426 0.7500000 0.0926728 !ion 8 7.16176614 5.38199263 3.60042562 0.5014004 0.7500000 0.0796329 !ion 9 3.38621098 5.38199263 1.29935886 0.2370287 0.7500000 0.0287636 !ion 10 10.92054274 5.38199263 1.28555201 0.7641134 0.7500000 0.0286921 !ion 11 9.90740249 1.79399754 33.27375119 0.6965964 0.2500000 0.7341957 !ion 12 5.78664320 1.79399754 34.69009008 0.4084655 0.2500000 0.7653072 !ion 13 10.39918323 5.38199263 36.01890282 0.7312887 0.7500000 0.7947583 !ion 14 3.71235569 5.38199263 36.19021832 0.2635103 0.7500000 0.7983300 !ion 15 -0.13266932 5.38199263 38.47919222 -0.0052392 0.7500000 0.8486968 !ion 16 7.20959662 5.38199263 39.13437384 0.5084792 0.7500000 0.8633748 !ion 17 -0.06809645 1.79399754 41.13734189 -0.0004426 0.2500000 0.9073272 !ion 18 7.06449432 1.79399754 41.71854773 0.4985996 0.2500000 0.9203671 !ion 19 10.84004947 1.79399754 44.01961449 0.7629713 0.2500000 0.9712364 !ion 20 3.30571772 1.79399754 44.03342134 0.2358866 0.2500000 0.9713079 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05875279 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.008599 0.019808 0.026763 0.074032 0.085323 0.101740 ik = 2 0.032651 0.045749 0.052397 0.102337 0.103774 0.133344 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 13 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.03300 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02500 36 3 4 11 betar_dot_Psi 0.02400 10 4 5 16 evolve_WFs_in_subspace 0.01500 2 5 6 26 m_Force_term_drv_of_flmt 0.01500 1 6 7 10 modified_gram_schmidt 0.01400 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00400 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 23 m_CD_hardpart 0.00100 1 11 12 28 m_Force_term_Elocal_and_Epc 0.00100 1 12 13 30 m_CD_wd_chgq 0.00100 1 13 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303404 0.750000 0.265804 4.3189 5.3820 12.0452 1 1 1 !** 2 0.591534 0.750000 0.234693 8.4396 5.3820 10.6289 1 1 1 !** 3 0.268711 0.250000 0.205242 3.8271 1.7940 9.3001 1 1 1 !** 4 0.736490 0.250000 0.201670 10.5139 1.7940 9.1288 1 1 1 !** 5 0.005239 0.250000 0.151303 0.0646 1.7940 6.8598 1 1 1 !** 6 0.491521 0.250000 0.136625 7.0167 1.7940 6.1846 1 1 1 !** 7 0.000443 0.750000 0.092673 0.0000 5.3820 4.2017 1 1 1 !** 8 0.501400 0.750000 0.079633 7.1618 5.3820 3.6004 1 1 1 !** 9 0.237029 0.750000 0.028764 3.3862 5.3820 1.2994 1 1 1 !** 10 0.764113 0.750000 0.028692 10.9205 5.3820 1.2856 1 1 1 !** 11 0.696596 0.250000 0.734196 9.9074 1.7940 33.2738 1 1 1 !** 12 0.408466 0.250000 0.765307 5.7866 1.7940 34.6901 1 1 1 !** 13 0.731289 0.750000 0.794758 10.3992 5.3820 36.0189 1 1 1 !** 14 0.263510 0.750000 0.798330 3.7124 5.3820 36.1902 1 1 1 !** 15 -0.005239 0.750000 0.848697 -0.1327 5.3820 38.4792 1 1 1 !** 16 0.508479 0.750000 0.863375 7.2096 5.3820 39.1344 1 1 1 !** 17 -0.000443 0.250000 0.907327 -0.0681 1.7940 41.1373 1 1 1 !** 18 0.498600 0.250000 0.920367 7.0645 1.7940 41.7185 1 1 1 !** 19 0.762971 0.250000 0.971236 10.8400 1.7940 44.0196 1 1 1 !** 20 0.235887 0.250000 0.971308 3.3057 1.7940 44.0334 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2943396950 -0.0000000000 -0.0200519354 b_vector -0.0000000000 7.1759901688 -0.0000000000 c_vector -0.0680792391 0.0000000000 45.3390252844 -- stress tensor obtained from iteration_unit_cell 209 -- -0.0000089841 0.0000000000 -0.0000002410 0.0000000000 0.0000097726 0.0000000000 -0.0000002410 0.0000000000 -0.0000023139 -- current cps and pos -- 4.3188579659 5.3819926266 12.0452221573 0.3034035716 0.7500000000 0.2658042583 8.4396172517 5.3819926266 10.6288832713 0.5915344914 0.7500000000 0.2346928417 3.8270772228 1.7939975422 9.3000705274 0.2687112524 0.2500000000 0.2052417018 10.5139047650 1.7939975422 9.1287550262 0.7364897248 0.2500000000 0.2016700406 0.0645900795 1.7939975422 6.8598330647 0.0052391846 0.2500000000 0.1513031671 7.0166638360 1.7939975422 6.1845995093 0.4915207928 0.2500000000 0.1366252453 0.0000172125 5.3819926266 4.2016833928 0.0004425740 0.7500000000 0.0926727525 7.1617661367 5.3819926266 3.6004256174 0.5014003892 0.7500000000 0.0796329353 3.3862109817 5.3819926266 1.2993588574 0.2370287299 0.7500000000 0.0287635593 10.9205427366 5.3819926266 1.2855520082 0.7641133700 0.7500000000 0.0286921466 9.9074024901 1.7939975422 33.2737511918 0.6965964284 0.2500000000 0.7341957417 5.7866432043 1.7939975422 34.6900900777 0.4084655086 0.2500000000 0.7653071583 10.3991832332 5.3819926266 36.0189028217 0.7312887476 0.7500000000 0.7947582982 3.7123556910 5.3819926266 36.1902183228 0.2635102752 0.7500000000 0.7983299594 -0.1326693186 5.3819926266 38.4791922198 -0.0052391846 0.7500000000 0.8486968329 7.2095966200 5.3819926266 39.1343738397 0.5084792072 0.7500000000 0.8633747547 -0.0680964516 1.7939975422 41.1373418916 -0.0004425740 0.2500000000 0.9073272475 7.0644943193 1.7939975422 41.7185477316 0.4985996108 0.2500000000 0.9203670647 10.8400494743 1.7939975422 44.0196144916 0.7629712701 0.2500000000 0.9712364407 3.3057177194 1.7939975422 44.0334213408 0.2358866300 0.2500000000 0.9713078534 -- max. stress : 0.0000097726 -- -- force acting on the unit cell -- a_vector -0.0001284176 -0.0000000000 -0.0000033985 b_vector 0.0000000000 0.0000701281 0.0000000000 c_vector -0.0000103149 0.0000000000 -0.0001048930 !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0010126474 -0.0000000000 0.0000871123 b_vector -0.0000000000 -0.0005093698 0.0000000000 c_vector 0.0002605661 -0.0000000000 -0.0077807088 max: 0.0077807088 -- new lattice -- a_vector 14.2953523424 -0.0000000000 -0.0199648232 b_vector -0.0000000000 7.1754807990 -0.0000000000 c_vector -0.0678186729 0.0000000000 45.3312445756 -- new cps and pos -- 4.3192344663 5.3816105993 12.0431804419 0.3034035716 0.7500000000 0.2658042583 8.4402774205 5.3816105993 10.6271087246 0.5915344914 0.7500000000 0.2346928417 3.8274028116 1.7938701998 9.2984970095 0.2687112524 0.2500000000 0.2052417018 10.5147031178 1.7938701998 9.1272500476 0.7364897248 0.2500000000 0.2016700406 0.0646348095 1.7938701998 6.8586562752 0.0052391846 0.2500000000 0.1513031671 7.0171971732 1.7938701998 6.1835792855 0.4915207928 0.2500000000 0.1366252453 0.0000418081 5.3816105993 4.2009623717 0.0004425740 0.7500000000 0.0926727525 7.1622946282 5.3816105993 3.5998496949 0.5014003892 0.7500000000 0.0796329353 3.3864585030 5.3816105993 1.2991557047 0.2370287299 0.7500000000 0.0287635593 10.9213239902 5.3816105993 1.2853953266 0.7641133700 0.7500000000 0.0286921466 9.9082992032 1.7938701998 33.2680993106 0.6965964284 0.2500000000 0.7341957417 5.7872562490 1.7938701998 34.6841710279 0.4084655086 0.2500000000 0.7653071583 10.4001308579 5.3816105993 36.0127827430 0.7312887476 0.7500000000 0.7947582982 3.7128305517 5.3816105993 36.1840297048 0.2635102752 0.7500000000 0.7983299594 -0.1324534824 5.3816105993 38.4725883004 -0.0052391846 0.7500000000 0.8486968329 7.2103364963 5.3816105993 39.1277004669 0.5084792072 0.7500000000 0.8633747547 -0.0678604810 1.7938701998 41.1302822039 -0.0004425740 0.2500000000 0.9073272475 7.0652390413 1.7938701998 41.7114300576 0.4985996108 0.2500000000 0.9203670647 10.8410751665 1.7938701998 44.0121240478 0.7629712701 0.2500000000 0.9712364407 3.3062096793 1.7938701998 44.0258844258 0.2358866300 0.2500000000 0.9713078534 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4395 0.0000 0.0002 14.2954 -0.0000 -0.0678 0.0000 0.8756 0.0000 -0.0000 7.1755 0.0000 0.0007 -0.0000 0.1386 -0.0200 -0.0000 45.3312 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.29537 a2= 7.17548 a3= 45.33130 a.u. a = 90.00000 b = 90.16574 g = 90.00000 deg. axis angle 19.37518 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4395 0.0000 0.0002 14.2954 -0.0000 -0.0678 0.0000 0.8756 0.0000 -0.0000 7.1755 0.0000 0.0007 -0.0000 0.1386 -0.0200 -0.0000 45.3312 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.319234466 5.381610599 12.043180442 0.000000000 2 8.440277421 5.381610599 10.627108725 0.000000000 3 3.827402812 1.793870200 9.298497009 0.000000000 4 10.514703118 1.793870200 9.127250048 0.000000000 5 0.064634809 1.793870200 6.858656275 0.000000000 6 7.017197173 1.793870200 6.183579286 0.000000000 7 0.000041808 5.381610599 4.200962372 0.000000000 8 7.162294628 5.381610599 3.599849695 0.000000000 9 3.386458503 5.381610599 1.299155705 0.000000000 10 10.921323990 5.381610599 1.285395327 0.000000000 11 9.908299203 1.793870200 33.268099311 0.000000000 12 5.787256249 1.793870200 34.684171028 0.000000000 13 10.400130858 5.381610599 36.012782743 0.000000000 14 3.712830552 5.381610599 36.184029705 0.000000000 15 -0.132453482 5.381610599 38.472588300 0.000000000 16 7.210336496 5.381610599 39.127700467 0.000000000 17 -0.067860481 1.793870200 41.130282204 0.000000000 18 7.065239041 1.793870200 41.711430058 0.000000000 19 10.841075167 1.793870200 44.012124048 0.000000000 20 3.306209679 1.793870200 44.025884426 0.000000000 === Symmetrized internal coordinates === 1 0.303403572 0.750000000 0.265804258 2 0.591534491 0.750000000 0.234692842 3 0.268711252 0.250000000 0.205241702 4 0.736489725 0.250000000 0.201670041 5 0.005239185 0.250000000 0.151303167 6 0.491520793 0.250000000 0.136625245 7 0.000442574 0.750000000 0.092672752 8 0.501400389 0.750000000 0.079632935 9 0.237028730 0.750000000 0.028763559 10 0.764113370 0.750000000 0.028692147 11 0.696596428 0.250000000 0.734195742 12 0.408465509 0.250000000 0.765307158 13 0.731288748 0.750000000 0.794758298 14 0.263510275 0.750000000 0.798329959 15 -0.005239185 0.750000000 0.848696833 16 0.508479207 0.750000000 0.863374755 17 -0.000442574 0.250000000 0.907327248 18 0.498599611 0.250000000 0.920367065 19 0.762971270 0.250000000 0.971236441 20 0.235886630 0.250000000 0.971307853 === Lattice parameters === a ,b ,c = 14.29536628 7.17548080 45.33129531 Bohr alpha,beta,gamma = 90.00000000 90.16573735 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 3.5877 0.0000 1.0000 0.0000 0.5000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 3.5877 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 58 KNXP,KNYP,KNZP = 19 10 58 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 58 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5039 40177 40177 !pwBS kgp_reduced = 40177 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40177 !kgp = 40177 !kgp_reduced = 40177 !|| ista_kngp, iend_kngp = 1, 2009, mp_kngp = 2009, kngp = 40177 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 783 n_rGpv = 19 10 58 mmdim = 38 20 116 !pwBS: g_list size = 38 20 116 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 145767168 174043520 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 174043648 200315648 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1098 -0.3284 0.0691 -0.2500 -0.3750 0.5000 0.5000 2 -0.1098 -0.1095 0.0691 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5052 5052 6219 !# JJT(=sum(iba)) = 10046 MEAN GRV = 3.99968833 !# pwbs kg_gamma = 0 ! iba( 1) = 4994, nbase( 4994, 1) = 6219 ! iba( 2) = 5052, nbase( 5052, 2) = 5705 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2009, mp_kgpm = 2009, kgpm = 40177 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4994 <> !|| ik = 2 iba( 2) = 5052 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002053369808 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2053369808D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40177 newldg = 13329 Ewald sum = 0.197354091655D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 16 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.85000 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 15 m_ES_Vnonlocal_W 0.03300 8 3 4 13 m_ES_WF_in_Rspace(1) 0.02900 42 4 5 11 betar_dot_Psi 0.02800 12 5 6 2 m_PP_vanderbilt_type 0.02000 2 6 7 10 modified_gram_schmidt 0.01700 4 7 8 16 evolve_WFs_in_subspace 0.01500 2 8 9 26 m_Force_term_drv_of_flmt 0.01500 1 9 10 4 m_PP_local_part 0.01300 1 10 11 12 energy_eigen_values 0.00900 4 11 12 22 m_CD_softpart 0.00700 1 12 13 25 m_CD_mix_pulay 0.00100 1 13 14 23 m_CD_hardpart 0.00100 1 14 15 28 m_Force_term_Elocal_and_Epc 0.00100 1 15 16 30 m_CD_wd_chgq 0.00100 1 16 <> ---- iteration(total, unitcell, ionic, elelctronic) = 8004 210 1 1 ---- TOTAL ENERGY FOR 8004 -TH ITER= -49.702604241604 edel = 0.289024D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.180419174432 HA= 211.759762393101 XC= -21.982741784934 LO= -505.476404704178 NL= 17.462367099625 EW= 197.354091655448 PC= 0.000000000000 EN= -0.000098075098 PHYSICALLY CORRECT ENERGY = -49.702555204055 ### Warning(4202): Number of <> = 922, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 8004) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06400 24.62 6 1 2 17 decide_correction_vector 0.05700 21.92 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04000 15.38 54 3 4 20 prepare_Hloc_phi 0.03700 14.23 6 4 5 15 m_ES_Vnonlocal_W 0.03400 13.08 8 5 6 8 m_XC_cal_potential 0.02400 9.23 2 6 7 11 betar_dot_Psi 0.02300 8.85 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.77 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.62 6 9 10 22 m_CD_softpart 0.00700 2.69 1 10 Total cputime of ( 8004 )-th iteration 0.26000 / 1736.930 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8005 210 1 2 ---- TOTAL ENERGY FOR 8005 -TH ITER= -75.897257137604 edel = -0.261947D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.774646386141 HA= 293.939551583173 XC= -24.269576783168 LO= -596.413937140449 NL= 20.718467509341 EW= 197.354091655448 PC= 0.000000000000 EN= -0.000500348091 PHYSICALLY CORRECT ENERGY = -75.897006963559 ### Warning(4202): Number of <> = 160, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8006 210 1 3 ---- TOTAL ENERGY FOR 8006 -TH ITER= -77.680564479322 edel = -0.178331D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.693230688073 HA= 291.331013426936 XC= -24.385947365636 LO= -593.322904655660 NL= 19.649951771517 EW= 197.354091655448 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8007 210 1 4 ---- TOTAL ENERGY FOR 8007 -TH ITER= -78.201498536517 edel = -0.520934D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.216098513604 HA= 286.542833199461 XC= -24.272324231503 LO= -587.940639988305 NL= 18.898442314779 EW= 197.354091655448 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8008 210 1 5 ---- TOTAL ENERGY FOR 8008 -TH ITER= -78.440693445254 edel = -0.239195D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.368986429073 HA= 283.011656971749 XC= -23.972099128529 LO= -582.884220557254 NL= 17.680891184259 EW= 197.354091655448 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8009 210 1 6 ---- TOTAL ENERGY FOR 8009 -TH ITER= -78.473549821693 edel = -0.328564D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.320527802824 HA= 282.245473497501 XC= -23.954349245110 LO= -582.029031228865 NL= 17.589737696509 EW= 197.354091655448 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8010 210 1 7 ---- TOTAL ENERGY FOR 8010 -TH ITER= -78.520183139855 edel = -0.466333D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.310006940864 HA= 280.578779064011 XC= -23.952191770536 LO= -580.301010644063 NL= 17.490141614420 EW= 197.354091655448 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8011 210 1 8 ---- TOTAL ENERGY FOR 8011 -TH ITER= -78.533429023160 edel = -0.132459D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.271201672737 HA= 280.012338667496 XC= -23.937719905977 LO= -579.687075632182 NL= 17.453734519317 EW= 197.354091655448 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 416, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8012 210 1 9 ---- TOTAL ENERGY FOR 8012 -TH ITER= -78.581079029378 edel = -0.476500D-01 : SOLVER = SUBMAT + RMM3 KI= 30.165614137209 HA= 276.946425364681 XC= -23.897451034529 LO= -576.563583017415 NL= 17.413823865228 EW= 197.354091655448 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1469, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 8012) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03200 20.25 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02900 18.35 36 2 3 8 m_XC_cal_potential 0.02400 15.19 2 3 4 11 betar_dot_Psi 0.02100 13.29 10 4 5 16 evolve_WFs_in_subspace 0.01600 10.13 2 5 6 10 modified_gram_schmidt 0.01300 8.23 2 6 7 22 m_CD_softpart 0.00700 4.43 1 7 8 12 energy_eigen_values 0.00600 3.80 2 8 9 25 m_CD_mix_pulay 0.00100 0.63 1 9 Total cputime of ( 8012 )-th iteration 0.15800 / 1738.914 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8013 210 1 10 ---- TOTAL ENERGY FOR 8013 -TH ITER= -78.592742619755 edel = -0.116636D-01 : SOLVER = SUBMAT + RMM3 KI= 30.115912920705 HA= 275.503037621714 XC= -23.879307122665 LO= -575.082138898435 NL= 17.395661203479 EW= 197.354091655448 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 150, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8014 210 1 11 ---- TOTAL ENERGY FOR 8014 -TH ITER= -78.591500148708 edel = 0.124247D-02 : SOLVER = SUBMAT + RMM3 KI= 30.137602031403 HA= 276.091936219789 XC= -23.887156233444 LO= -575.700209769854 NL= 17.412235947950 EW= 197.354091655448 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2324, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 8014) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03600 21.43 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03400 20.24 36 2 3 11 betar_dot_Psi 0.02500 14.88 10 3 4 8 m_XC_cal_potential 0.02300 13.69 2 4 5 16 evolve_WFs_in_subspace 0.02000 11.90 2 5 6 10 modified_gram_schmidt 0.01300 7.74 2 6 7 22 m_CD_softpart 0.00700 4.17 1 7 8 12 energy_eigen_values 0.00600 3.57 2 8 9 24 m_CD_convergence_check 0.00100 0.60 1 9 10 25 m_CD_mix_pulay 0.00100 0.60 1 10 Total cputime of ( 8014 )-th iteration 0.16800 / 1739.241 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8015 210 1 12 ---- TOTAL ENERGY FOR 8015 -TH ITER= -78.591499915633 edel = 0.233075D-06 : SOLVER = SUBMAT + RMM3 KI= 30.144843910673 HA= 275.730937039596 XC= -23.888902636368 LO= -575.348469432820 NL= 17.415999547837 EW= 197.354091655448 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3160, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 8015) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 20.89 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02600 16.46 36 2 3 8 m_XC_cal_potential 0.02400 15.19 2 3 4 11 betar_dot_Psi 0.02200 13.92 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.49 2 5 6 10 modified_gram_schmidt 0.01400 8.86 2 6 7 22 m_CD_softpart 0.00700 4.43 1 7 8 12 energy_eigen_values 0.00400 2.53 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 8015 )-th iteration 0.15800 / 1739.399 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8016 210 1 13 ---- TOTAL ENERGY FOR 8016 -TH ITER= -78.601031372767 edel = -0.953146D-02 : SOLVER = SUBMAT + RMM3 KI= 30.108437534956 HA= 274.475221457698 XC= -23.874838794401 LO= -574.065696334644 NL= 17.401753108176 EW= 197.354091655448 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4114, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8017 210 1 14 ---- TOTAL ENERGY FOR 8017 -TH ITER= -78.603665207698 edel = -0.263383D-02 : SOLVER = SUBMAT + RMM3 KI= 30.062500841158 HA= 272.823278579076 XC= -23.855762411481 LO= -572.369617987917 NL= 17.381844116018 EW= 197.354091655448 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3876, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8018 210 1 15 ---- TOTAL ENERGY FOR 8018 -TH ITER= -78.604254858787 edel = -0.589651D-03 : SOLVER = SUBMAT + RMM3 KI= 30.042383361729 HA= 272.685995492474 XC= -23.848933700230 LO= -572.201684637871 NL= 17.363892969663 EW= 197.354091655448 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2207, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8019 210 1 16 ---- TOTAL ENERGY FOR 8019 -TH ITER= -78.604736696327 edel = -0.481838D-03 : SOLVER = SUBMAT + RMM3 KI= 30.040485194395 HA= 272.924279479574 XC= -23.848270586651 LO= -572.441973353462 NL= 17.366650914369 EW= 197.354091655448 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 700, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8020 210 1 17 ---- TOTAL ENERGY FOR 8020 -TH ITER= -78.604941722886 edel = -0.205027D-03 : SOLVER = SUBMAT + RMM3 KI= 30.044837204865 HA= 273.136863858321 XC= -23.850386852380 LO= -572.660825042044 NL= 17.370477452905 EW= 197.354091655448 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8021 210 1 18 ---- TOTAL ENERGY FOR 8021 -TH ITER= -78.604931778229 edel = 0.994466D-05 : SOLVER = SUBMAT + RMM3 KI= 30.048912129126 HA= 273.353804705832 XC= -23.852077275799 LO= -572.883002970216 NL= 17.373339977380 EW= 197.354091655448 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8022 210 1 19 ---- TOTAL ENERGY FOR 8022 -TH ITER= -78.604950852442 edel = -0.190742D-04 : SOLVER = SUBMAT + RMM3 KI= 30.047222687312 HA= 273.332396726218 XC= -23.851296427932 LO= -572.859771320533 NL= 17.372405827045 EW= 197.354091655448 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8023 210 1 20 ---- TOTAL ENERGY FOR 8023 -TH ITER= -78.604980352782 edel = -0.295003D-04 : SOLVER = SUBMAT + RMM3 KI= 30.046263936647 HA= 273.263131776469 XC= -23.850846143430 LO= -572.789898865217 NL= 17.372277287302 EW= 197.354091655448 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8024 210 1 21 ---- TOTAL ENERGY FOR 8024 -TH ITER= -78.604990447937 edel = -0.100952D-04 : SOLVER = SUBMAT + RMM3 KI= 30.045312783297 HA= 273.218368827754 XC= -23.850475562533 LO= -572.744017498036 NL= 17.371729346132 EW= 197.354091655448 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8025 210 1 22 ---- TOTAL ENERGY FOR 8025 -TH ITER= -78.604993277161 edel = -0.282922D-05 : SOLVER = SUBMAT + RMM3 KI= 30.044423275223 HA= 273.170592767485 XC= -23.850102666824 LO= -572.695357177873 NL= 17.371358869379 EW= 197.354091655448 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8026 210 1 23 ---- TOTAL ENERGY FOR 8026 -TH ITER= -78.604993320246 edel = -0.430845D-07 : SOLVER = SUBMAT + RMM3 KI= 30.044081098105 HA= 273.161806139740 XC= -23.849973786540 LO= -572.686206302386 NL= 17.371207875388 EW= 197.354091655448 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8027 210 1 24 ---- TOTAL ENERGY FOR 8027 -TH ITER= -78.604993746378 edel = -0.426132D-06 : SOLVER = SUBMAT + RMM3 KI= 30.044183891310 HA= 273.166174126623 XC= -23.850019159284 LO= -572.690706422113 NL= 17.371282161638 EW= 197.354091655448 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8028 210 1 25 ---- TOTAL ENERGY FOR 8028 -TH ITER= -78.604994139747 edel = -0.393369D-06 : SOLVER = SUBMAT + RMM3 KI= 30.044311834030 HA= 273.172726321155 XC= -23.850067727115 LO= -572.697393008106 NL= 17.371336784841 EW= 197.354091655448 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8029 210 1 26 ---- TOTAL ENERGY FOR 8029 -TH ITER= -78.604994241094 edel = -0.101347D-06 : SOLVER = SUBMAT + RMM3 KI= 30.044545670161 HA= 273.184828301156 XC= -23.850159202330 LO= -572.709729315138 NL= 17.371428649608 EW= 197.354091655448 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8030 210 1 27 ---- TOTAL ENERGY FOR 8030 -TH ITER= -78.604994315296 edel = -0.742014D-07 : SOLVER = SUBMAT + RMM3 KI= 30.044465376519 HA= 273.180850342268 XC= -23.850128451491 LO= -572.705663976208 NL= 17.371390738167 EW= 197.354091655448 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8031 210 1 28 ---- TOTAL ENERGY FOR 8031 -TH ITER= -78.604994339949 edel = -0.246532D-07 : SOLVER = SUBMAT + RMM3 KI= 30.044428024635 HA= 273.180703931446 XC= -23.850114550143 LO= -572.705487675597 NL= 17.371384274263 EW= 197.354091655448 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8032 210 1 29 ---- TOTAL ENERGY FOR 8032 -TH ITER= -78.604994349682 edel = -0.973337D-08 : SOLVER = SUBMAT + RMM3 KI= 30.044409246666 HA= 273.179521601052 XC= -23.850107076028 LO= -572.704294096021 NL= 17.371384319200 EW= 197.354091655448 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8033 210 1 30 ---- TOTAL ENERGY FOR 8033 -TH ITER= -78.604994353253 edel = -0.357053D-08 : SOLVER = SUBMAT + RMM3 KI= 30.044419402887 HA= 273.179896249607 XC= -23.850111028238 LO= -572.704679270007 NL= 17.371388637050 EW= 197.354091655448 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8034 210 1 31 ---- TOTAL ENERGY FOR 8034 -TH ITER= -78.604994355153 edel = -0.189986D-08 : SOLVER = SUBMAT + RMM3 KI= 30.044414017131 HA= 273.179852697964 XC= -23.850108959461 LO= -572.704628556112 NL= 17.371384789878 EW= 197.354091655448 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1900D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 8034 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.319234 5.381611 12.043180 0.000071 0.000000 0.001028 0.001030 !forc 2 11 9.908299 1.793870 33.268099 -0.000071 0.000000 -0.001028 0.001030 !forc 3 2 8.440277 5.381611 10.627109 -0.000119 0.000000 0.000808 0.000817 !forc 4 12 5.787256 1.793870 34.684171 0.000119 0.000000 -0.000808 0.000817 !forc 5 3 3.827403 1.793870 9.298497 -0.000020 0.000000 0.000700 0.000701 !forc 6 13 10.400131 5.381611 36.012783 0.000020 0.000000 -0.000700 0.000701 !forc 7 4 10.514703 1.793870 9.127250 -0.000005 0.000000 0.000688 0.000688 !forc 8 14 3.712831 5.381611 36.184030 0.000005 0.000000 -0.000688 0.000688 !forc 9 5 0.064635 1.793870 6.858656 -0.000009 0.000000 0.000635 0.000635 !forc 10 15 -0.132453 5.381611 38.472588 0.000009 0.000000 -0.000635 0.000635 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 40177 newldg = 13329 Ewald sum = 0.197158818628D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 8034) >> no id subroutine name time(sec) r(%) count no(2) 1 8 m_XC_cal_potential 0.03500 17.16 3 1 2 13 m_ES_WF_in_Rspace(1) 0.03400 16.67 42 2 3 15 m_ES_Vnonlocal_W 0.03200 15.69 8 3 4 11 betar_dot_Psi 0.02600 12.75 12 4 5 10 modified_gram_schmidt 0.01600 7.84 4 5 6 16 evolve_WFs_in_subspace 0.01600 7.84 2 6 7 26 m_Force_term_drv_of_flmt 0.01400 6.86 1 7 8 12 energy_eigen_values 0.01200 5.88 4 8 9 22 m_CD_softpart 0.00700 3.43 1 9 10 6 m_IS_structure_factor 0.00100 0.49 1 10 Total cputime of ( 8034 )-th iteration 0.20400 / 1742.463 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8035 210 2 1 ---- TOTAL ENERGY FOR 8035 -TH ITER= -78.605018347027 edel = -0.239919D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.041176099292 HA= 272.986908834261 XC= -23.848776595763 LO= -572.313442958746 NL= 17.370297646006 EW= 197.158818627923 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 8035) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06500 25.00 6 1 2 17 decide_correction_vector 0.05400 20.77 6 2 3 13 m_ES_WF_in_Rspace(1) 0.03900 15.00 54 3 4 20 prepare_Hloc_phi 0.03900 15.00 6 4 5 15 m_ES_Vnonlocal_W 0.03600 13.85 8 5 6 8 m_XC_cal_potential 0.02300 8.85 2 6 7 11 betar_dot_Psi 0.02000 7.69 10 7 8 16 evolve_WFs_in_subspace 0.01600 6.15 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.62 6 9 10 22 m_CD_softpart 0.00800 3.08 1 10 Total cputime of ( 8035 )-th iteration 0.26000 / 1742.723 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8036 210 2 2 ---- TOTAL ENERGY FOR 8036 -TH ITER= -78.605018424036 edel = -0.770084D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.041063141231 HA= 272.977766526700 XC= -23.848740268803 LO= -572.304347647937 NL= 17.370421196850 EW= 197.158818627923 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8037 210 2 3 ---- TOTAL ENERGY FOR 8037 -TH ITER= -78.605018515310 edel = -0.912742D-07 : SOLVER = SUBMAT + RMM3 KI= 30.041109990433 HA= 272.979735550463 XC= -23.848761440462 LO= -572.306383129788 NL= 17.370461886121 EW= 197.158818627923 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 8 Subroutines ( 8037) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03100 19.62 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03000 18.99 36 2 3 8 m_XC_cal_potential 0.02400 15.19 2 3 4 11 betar_dot_Psi 0.02400 15.19 10 4 5 16 evolve_WFs_in_subspace 0.01600 10.13 2 5 6 10 modified_gram_schmidt 0.01300 8.23 2 6 7 22 m_CD_softpart 0.00700 4.43 1 7 8 12 energy_eigen_values 0.00600 3.80 2 8 Total cputime of ( 8037 )-th iteration 0.15800 / 1743.141 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8038 210 2 4 ---- TOTAL ENERGY FOR 8038 -TH ITER= -78.605018582412 edel = -0.671017D-07 : SOLVER = SUBMAT + RMM3 KI= 30.041158249046 HA= 272.982297442765 XC= -23.848778492059 LO= -572.309001231094 NL= 17.370486821008 EW= 197.158818627923 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8039 210 2 5 ---- TOTAL ENERGY FOR 8039 -TH ITER= -78.605018628895 edel = -0.464839D-07 : SOLVER = SUBMAT + RMM3 KI= 30.041234465298 HA= 272.987138835581 XC= -23.848806850423 LO= -572.313944787022 NL= 17.370541079748 EW= 197.158818627923 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8040 210 2 6 ---- TOTAL ENERGY FOR 8040 -TH ITER= -78.605018630907 edel = -0.201140D-08 : SOLVER = SUBMAT + RMM3 KI= 30.041232140559 HA= 272.987107155641 XC= -23.848804895030 LO= -572.313913488100 NL= 17.370541828100 EW= 197.158818627923 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8041 210 2 7 ---- TOTAL ENERGY FOR 8041 -TH ITER= -78.605018631158 edel = -0.251362D-09 : SOLVER = SUBMAT + RMM3 KI= 30.041235462422 HA= 272.987169512062 XC= -23.848805622026 LO= -572.313983907816 NL= 17.370547296276 EW= 197.158818627923 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.2514D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.961779686600D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 8041 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.319482 5.381611 12.046778 0.000013 0.000000 0.000962 0.000962 !forc 2 11 9.908052 1.793870 33.264501 -0.000013 0.000000 -0.000962 0.000962 !forc 3 2 8.439860 5.381611 10.629938 -0.000048 0.000000 0.000749 0.000751 !forc 4 12 5.787674 1.793870 34.681341 0.000048 0.000000 -0.000749 0.000751 !forc 5 3 3.827332 1.793870 9.300949 0.000015 0.000000 0.000730 0.000730 !forc 6 13 10.400202 5.381611 36.010331 -0.000015 0.000000 -0.000730 0.000730 !forc 7 4 10.514687 1.793870 9.129659 -0.000055 0.000000 0.000674 0.000676 !forc 8 14 3.712847 5.381611 36.181621 0.000055 0.000000 -0.000674 0.000676 !forc 9 5 0.064604 1.793870 6.860879 -0.000016 0.000000 0.000554 0.000554 !forc 10 15 -0.132423 5.381611 38.470366 0.000016 0.000000 -0.000554 0.000554 STRESS TENSOR KI 0.0042693275 0.0000000000 0.0000092346 0.0000000000 0.0043034244 0.0000000000 0.0000092346 0.0000000000 0.0043485174 STRESS TENSOR G1 -0.0004245344 -0.0000000000 -0.0000045486 -0.0000000000 -0.0004228783 0.0000000000 -0.0000045486 0.0000000000 -0.0004345862 STRESS TENSOR G2 0.0003008644 0.0000000000 0.0000030157 0.0000000000 0.0003007884 -0.0000000000 0.0000030157 -0.0000000000 0.0003069072 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014476320 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014476320 0.0000000000 0.0000000000 0.0000000000 -0.0014476320 STRESS TENSOR XC -0.0015713019 -0.0000000000 -0.0000015330 -0.0000000000 -0.0015697219 0.0000000000 -0.0000015330 0.0000000000 -0.0015753110 STRESS TENSOR LO -0.1185611719 -0.0000000000 0.0010390405 -0.0000000000 -0.1205779266 0.0000000000 0.0010390405 0.0000000000 0.1141325310 STRESS TENSOR HA 0.0571624619 0.0000000000 -0.0003354674 0.0000000000 0.0580020285 -0.0000000000 -0.0003354674 -0.0000000000 -0.0564560346 STRESS TENSOR NL 0.0052376753 0.0000000000 -0.0000534790 0.0000000000 0.0052444329 0.0000000000 -0.0000534790 0.0000000000 0.0052082488 STRESS TENSOR EW 0.0534538685 0.0000000000 -0.0006580633 0.0000000000 0.0546075319 -0.0000000000 -0.0006580633 -0.0000000000 -0.0656606442 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000091406 0.0000000000 -0.0000002674 0.0000000000 0.0000097692 -0.0000000000 -0.0000002674 -0.0000000000 -0.0000026926 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000091406 0.0000000000 -0.0000002674 0.0000000000 0.0000097692 -0.0000000000 -0.0000002674 -0.0000000000 -0.0000026926 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.31948177 5.38161060 12.04677841 0.3034212 0.7500000 0.2658836 !ion 2 8.43986008 5.38161060 10.62993840 0.5915056 0.7500000 0.2347553 !ion 3 3.82733169 1.79387020 9.30094864 0.2687065 0.2500000 0.2052958 !ion 4 10.51468693 1.79387020 9.12965921 0.7364888 0.2500000 0.2017232 !ion 5 0.06460388 1.79387020 6.86087883 0.0052373 0.2500000 0.1513522 !ion 6 7.01709455 1.79387020 6.18543665 0.4915138 0.2500000 0.1366662 !ion 7 -0.00004558 5.38161060 4.20196540 0.0004366 0.7500000 0.0926949 !ion 8 7.16230982 5.38161060 3.60050549 0.5014015 0.7500000 0.0796474 !ion 9 3.38654099 5.38161060 1.29982745 0.2370346 0.7500000 0.0287784 !ion 10 10.92127903 5.38161060 1.28596407 0.7641103 0.7500000 0.0287047 !ion 11 9.90805190 1.79387020 33.26450134 0.6965788 0.2500000 0.7341164 !ion 12 5.78767359 1.79387020 34.68134136 0.4084944 0.2500000 0.7652447 !ion 13 10.40020198 5.38161060 36.01033111 0.7312935 0.7500000 0.7947042 !ion 14 3.71284674 5.38161060 36.18162054 0.2635112 0.7500000 0.7982768 !ion 15 -0.13242255 5.38161060 38.47036575 -0.0052373 0.7500000 0.8486478 !ion 16 7.21043912 5.38161060 39.12584310 0.5084862 0.7500000 0.8633338 !ion 17 -0.06777309 1.79387020 41.12927918 -0.0004366 0.2500000 0.9073051 !ion 18 7.06522385 1.79387020 41.71077427 0.4985985 0.2500000 0.9203526 !ion 19 10.84099268 1.79387020 44.01145230 0.7629654 0.2500000 0.9712216 !ion 20 3.30625464 1.79387020 44.02531569 0.2358897 0.2500000 0.9712953 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05896297 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.008639 0.019838 0.026792 0.074081 0.085369 0.101775 ik = 2 0.032683 0.045776 0.052427 0.102394 0.103836 0.133335 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07400 3 1 2 15 m_ES_Vnonlocal_W 0.03300 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 36 3 4 11 betar_dot_Psi 0.02200 10 4 5 16 evolve_WFs_in_subspace 0.01600 2 5 6 26 m_Force_term_drv_of_flmt 0.01400 1 6 7 10 modified_gram_schmidt 0.01300 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00600 2 9 10 28 m_Force_term_Elocal_and_Epc 0.00100 1 10 11 30 m_CD_wd_chgq 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303421 0.750000 0.265884 4.3195 5.3816 12.0468 1 1 1 !** 2 0.591506 0.750000 0.234755 8.4399 5.3816 10.6299 1 1 1 !** 3 0.268707 0.250000 0.205296 3.8273 1.7939 9.3009 1 1 1 !** 4 0.736489 0.250000 0.201723 10.5147 1.7939 9.1297 1 1 1 !** 5 0.005237 0.250000 0.151352 0.0646 1.7939 6.8609 1 1 1 !** 6 0.491514 0.250000 0.136666 7.0171 1.7939 6.1854 1 1 1 !** 7 0.000437 0.750000 0.092695 -0.0000 5.3816 4.2020 1 1 1 !** 8 0.501402 0.750000 0.079647 7.1623 5.3816 3.6005 1 1 1 !** 9 0.237035 0.750000 0.028778 3.3865 5.3816 1.2998 1 1 1 !** 10 0.764110 0.750000 0.028705 10.9213 5.3816 1.2860 1 1 1 !** 11 0.696579 0.250000 0.734116 9.9081 1.7939 33.2645 1 1 1 !** 12 0.408494 0.250000 0.765245 5.7877 1.7939 34.6813 1 1 1 !** 13 0.731293 0.750000 0.794704 10.4002 5.3816 36.0103 1 1 1 !** 14 0.263511 0.750000 0.798277 3.7128 5.3816 36.1816 1 1 1 !** 15 -0.005237 0.750000 0.848648 -0.1324 5.3816 38.4704 1 1 1 !** 16 0.508486 0.750000 0.863334 7.2104 5.3816 39.1258 1 1 1 !** 17 -0.000437 0.250000 0.907305 -0.0678 1.7939 41.1293 1 1 1 !** 18 0.498598 0.250000 0.920353 7.0652 1.7939 41.7108 1 1 1 !** 19 0.762965 0.250000 0.971222 10.8410 1.7939 44.0115 1 1 1 !** 20 0.235890 0.250000 0.971295 3.3063 1.7939 44.0253 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2953523424 -0.0000000000 -0.0199648232 b_vector -0.0000000000 7.1754807990 -0.0000000000 c_vector -0.0678186729 0.0000000000 45.3312445756 -- stress tensor obtained from iteration_unit_cell 210 -- -0.0000091406 0.0000000000 -0.0000002674 0.0000000000 0.0000097692 -0.0000000000 -0.0000002674 -0.0000000000 -0.0000026926 -- current cps and pos -- 4.3194817739 5.3816105993 12.0467784137 0.3034212481 0.7500000000 0.2658836367 8.4398600784 5.3816105993 10.6299383967 0.5915055933 0.7500000000 0.2347552511 3.8273316879 1.7938701998 9.3009486450 0.2687065337 0.2500000000 0.2052957824 10.5146869296 1.7938701998 9.1296592119 0.7364888445 0.2500000000 0.2017231860 0.0646038782 1.7938701998 6.8608788276 0.0052372534 0.2500000000 0.1513521954 7.0170945472 1.7938701998 6.1854366534 0.4915138081 0.2500000000 0.1366662155 -0.0000455824 5.3816105993 4.2019653988 0.0004365657 0.7500000000 0.0926948764 7.1623098164 5.3816105993 3.6005054862 0.5014015203 0.7500000000 0.0796474024 3.3865409933 5.3816105993 1.2998274506 0.2370345707 0.7500000000 0.0287783805 10.9212790257 5.3816105993 1.2859640673 0.7641102841 0.7500000000 0.0287046916 9.9080518956 1.7938701998 33.2645013388 0.6965787519 0.2500000000 0.7341163633 5.7876735911 1.7938701998 34.6813413557 0.4084944067 0.2500000000 0.7652447489 10.4002019815 5.3816105993 36.0103311075 0.7312934663 0.7500000000 0.7947042176 3.7128467399 5.3816105993 36.1816205406 0.2635111555 0.7500000000 0.7982768140 -0.1324225512 5.3816105993 38.4703657480 -0.0052372534 0.7500000000 0.8486478046 7.2104391223 5.3816105993 39.1258430991 0.5084861919 0.7500000000 0.8633337845 -0.0677730906 1.7938701998 41.1292791768 -0.0004365657 0.2500000000 0.9073051236 7.0652238531 1.7938701998 41.7107742662 0.4985984797 0.2500000000 0.9203525976 10.8409926762 1.7938701998 44.0114523018 0.7629654293 0.2500000000 0.9712216195 3.3062546438 1.7938701998 44.0253156852 0.2358897159 0.2500000000 0.9712953084 -- max. stress : 0.0000097692 -- -- force acting on the unit cell -- a_vector -0.0001306628 -0.0000000000 -0.0000037694 b_vector 0.0000000000 0.0000700985 0.0000000000 c_vector -0.0000115035 0.0000000000 -0.0001220389 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0012653876 -0.0000000000 0.0001062447 b_vector -0.0000000000 -0.0006390944 0.0000000000 c_vector 0.0003177670 -0.0000000000 -0.0094070250 max: 0.0094070250 -- new lattice -- a_vector 14.2966177301 -0.0000000000 -0.0198585784 b_vector -0.0000000000 7.1748417046 -0.0000000000 c_vector -0.0675009059 0.0000000000 45.3218375506 -- new cps and pos -- 4.3199502084 5.3811312784 12.0443094766 0.3034212481 0.7500000000 0.2658836367 8.4406831598 5.3811312784 10.6277928926 0.5915055933 0.7500000000 0.2347552511 3.8277369421 1.7937104261 9.2990459711 0.2687065337 0.2500000000 0.2052957824 10.5156829745 1.7937104261 9.1278398449 0.7364888445 0.2500000000 0.2017231860 0.0646586001 1.7937104261 6.8594556102 0.0052372534 0.2500000000 0.1513521954 7.0177599307 1.7937104261 6.1842032516 0.4915138081 0.2500000000 0.1366662155 -0.0000155746 5.3811312784 4.2010934621 0.0004365657 0.7500000000 0.0926948764 7.1629695930 5.3811312784 3.5998095124 0.5014015203 0.7500000000 0.0796474024 3.3868500788 5.3811312784 1.2995819154 0.2370345707 0.7500000000 0.0287783805 10.9222550429 5.3811312784 1.2857752242 0.7641102841 0.7500000000 0.0287046916 9.9091666157 1.7937104261 33.2576694956 0.6965787519 0.2500000000 0.7341163633 5.7884336644 1.7937104261 34.6741860796 0.4084944067 0.2500000000 0.7652447489 10.4013798820 5.3811312784 36.0029330011 0.7312934663 0.7500000000 0.7947042176 3.7134338496 5.3811312784 36.1741391273 0.2635111555 0.7500000000 0.7982768140 -0.1321595061 5.3811312784 38.4623819404 -0.0052372534 0.7500000000 0.8486478046 7.2113568934 5.3811312784 39.1177757205 0.5084861919 0.7500000000 0.8633337845 -0.0674853314 1.7937104261 41.1207440885 -0.0004365657 0.2500000000 0.9073051236 7.0661472311 1.7937104261 41.7021694598 0.4985984797 0.2500000000 0.9203525976 10.8422667454 1.7937104261 44.0023970568 0.7629654293 0.2500000000 0.9712216195 3.3068617813 1.7937104261 44.0162037479 0.2358897159 0.2500000000 0.9712953084 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4395 0.0000 0.0002 14.2966 -0.0000 -0.0675 0.0000 0.8757 0.0000 -0.0000 7.1748 0.0000 0.0007 -0.0000 0.1386 -0.0199 -0.0000 45.3218 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.29663 a2= 7.17484 a3= 45.32189 a.u. a = 90.00000 b = 90.16492 g = 90.00000 deg. axis angle 19.38013 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4395 0.0000 0.0002 14.2966 -0.0000 -0.0675 0.0000 0.8757 0.0000 -0.0000 7.1748 0.0000 0.0007 -0.0000 0.1386 -0.0199 -0.0000 45.3218 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.319950208 5.381131278 12.044309477 0.000000000 2 8.440683160 5.381131278 10.627792893 0.000000000 3 3.827736942 1.793710426 9.299045971 0.000000000 4 10.515682974 1.793710426 9.127839845 0.000000000 5 0.064658600 1.793710426 6.859455610 0.000000000 6 7.017759931 1.793710426 6.184203252 0.000000000 7 -0.000015575 5.381131278 4.201093462 0.000000000 8 7.162969593 5.381131278 3.599809512 0.000000000 9 3.386850079 5.381131278 1.299581915 0.000000000 10 10.922255043 5.381131278 1.285775224 0.000000000 11 9.909166616 1.793710426 33.257669496 0.000000000 12 5.788433664 1.793710426 34.674186080 0.000000000 13 10.401379882 5.381131278 36.002933001 0.000000000 14 3.713433850 5.381131278 36.174139127 0.000000000 15 -0.132159506 5.381131278 38.462381940 0.000000000 16 7.211356893 5.381131278 39.117775721 0.000000000 17 -0.067485331 1.793710426 41.120744088 0.000000000 18 7.066147231 1.793710426 41.702169460 0.000000000 19 10.842266745 1.793710426 44.002397057 0.000000000 20 3.306861781 1.793710426 44.016203748 0.000000000 === Symmetrized internal coordinates === 1 0.303421248 0.750000000 0.265883637 2 0.591505593 0.750000000 0.234755251 3 0.268706534 0.250000000 0.205295782 4 0.736488845 0.250000000 0.201723186 5 0.005237253 0.250000000 0.151352195 6 0.491513808 0.250000000 0.136666215 7 0.000436566 0.750000000 0.092694876 8 0.501401520 0.750000000 0.079647402 9 0.237034571 0.750000000 0.028778380 10 0.764110284 0.750000000 0.028704692 11 0.696578752 0.250000000 0.734116363 12 0.408494407 0.250000000 0.765244749 13 0.731293466 0.750000000 0.794704218 14 0.263511155 0.750000000 0.798276814 15 -0.005237253 0.750000000 0.848647805 16 0.508486192 0.750000000 0.863333785 17 -0.000436566 0.250000000 0.907305124 18 0.498598480 0.250000000 0.920352598 19 0.762965429 0.250000000 0.971221620 20 0.235889716 0.250000000 0.971295308 === Lattice parameters === a ,b ,c = 14.29663152 7.17484170 45.32188782 Bohr alpha,beta,gamma = 90.00000000 90.16492055 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 3.5874 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 3.5874 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 58 KNXP,KNYP,KNZP = 19 10 58 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 58 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5039 40173 40173 !pwBS kgp_reduced = 40173 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40173 !kgp = 40173 !kgp_reduced = 40173 !|| ista_kngp, iend_kngp = 1, 2009, mp_kngp = 2009, kngp = 40173 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 781 n_rGpv = 19 10 58 mmdim = 38 20 116 !pwBS: g_list size = 38 20 116 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 199131456 145766912 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 178286976 178287104 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1098 -0.3284 0.0692 -0.2500 -0.3750 0.5000 0.5000 2 -0.1098 -0.1095 0.0692 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5052 5052 6221 !# JJT(=sum(iba)) = 10044 MEAN GRV = 3.99980924 !# pwbs kg_gamma = 0 ! iba( 1) = 4992, nbase( 4992, 1) = 6221 ! iba( 2) = 5052, nbase( 5052, 2) = 5703 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2009, mp_kgpm = 2009, kgpm = 40173 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4992 <> !|| ik = 2 iba( 2) = 5052 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002053797108 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2053797108D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40173 newldg = 13329 Ewald sum = 0.197096120590D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.87500 1 1 2 8 m_XC_cal_potential 0.08600 4 2 3 13 m_ES_WF_in_Rspace(1) 0.03300 42 3 4 15 m_ES_Vnonlocal_W 0.03300 8 4 5 11 betar_dot_Psi 0.02600 12 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 10 modified_gram_schmidt 0.01600 4 7 8 16 evolve_WFs_in_subspace 0.01600 2 8 9 26 m_Force_term_drv_of_flmt 0.01400 1 9 10 4 m_PP_local_part 0.01300 1 10 11 12 energy_eigen_values 0.01100 4 11 12 22 m_CD_softpart 0.00700 1 12 13 7 m_CD_initial_CD_by_Gauss_func_kt 0.00100 1 13 14 28 m_Force_term_Elocal_and_Epc 0.00100 1 14 15 30 m_CD_wd_chgq 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 8042 211 1 1 ---- TOTAL ENERGY FOR 8042 -TH ITER= -49.707471108251 edel = 0.288975D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.138411712088 HA= 211.691712813021 XC= -21.974345683174 LO= -505.097729906286 NL= 17.438359365841 EW= 197.096120590261 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 882, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 8042) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06100 23.64 6 1 2 17 decide_correction_vector 0.05500 21.32 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04100 15.89 54 3 4 20 prepare_Hloc_phi 0.03900 15.12 6 4 5 15 m_ES_Vnonlocal_W 0.03700 14.34 8 5 6 11 betar_dot_Psi 0.02400 9.30 10 6 7 8 m_XC_cal_potential 0.02400 9.30 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.81 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.26 6 9 10 22 m_CD_softpart 0.00800 3.10 1 10 Total cputime of ( 8042 )-th iteration 0.25800 / 1745.093 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8043 211 1 2 ---- TOTAL ENERGY FOR 8043 -TH ITER= -75.892811677470 edel = -0.261853D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.791960433612 HA= 293.504441628871 XC= -24.263282146866 LO= -595.779196675683 NL= 20.757144492336 EW= 197.096120590261 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 146, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8044 211 1 3 ---- TOTAL ENERGY FOR 8044 -TH ITER= -77.683494162615 edel = -0.179068D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.702279671536 HA= 290.793000544660 XC= -24.388055468493 LO= -592.532182506280 NL= 19.645343005701 EW= 197.096120590261 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8045 211 1 4 ---- TOTAL ENERGY FOR 8045 -TH ITER= -78.189893429512 edel = -0.506399D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.222966748710 HA= 286.409036228447 XC= -24.273226568261 LO= -587.539039669600 NL= 18.894249240932 EW= 197.096120590261 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8046 211 1 5 ---- TOTAL ENERGY FOR 8046 -TH ITER= -78.441100966059 edel = -0.251208D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.356325578790 HA= 282.653613458030 XC= -23.966673252700 LO= -582.245347531748 NL= 17.664860191309 EW= 197.096120590261 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8047 211 1 6 ---- TOTAL ENERGY FOR 8047 -TH ITER= -78.474449104057 edel = -0.333481D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.320371344132 HA= 281.921109347195 XC= -23.953873468763 LO= -581.448811421781 NL= 17.590634504899 EW= 197.096120590261 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8048 211 1 7 ---- TOTAL ENERGY FOR 8048 -TH ITER= -78.517201980704 edel = -0.427529D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.310938945320 HA= 280.432171386527 XC= -23.952153316576 LO= -579.892750668294 NL= 17.488471082058 EW= 197.096120590261 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8049 211 1 8 ---- TOTAL ENERGY FOR 8049 -TH ITER= -78.531420942693 edel = -0.142190D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.270047300237 HA= 279.842815549591 XC= -23.937072800093 LO= -579.253878365557 NL= 17.450546782868 EW= 197.096120590261 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 452, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8050 211 1 9 ---- TOTAL ENERGY FOR 8050 -TH ITER= -78.581371972972 edel = -0.499510D-01 : SOLVER = SUBMAT + RMM3 KI= 30.168939520113 HA= 276.656633316169 XC= -23.898874894003 LO= -576.018929616759 NL= 17.414739111247 EW= 197.096120590261 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1367, (node 0) = 0 << CPU Time Consumption -- TOP 8 Subroutines ( 8050) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03200 20.38 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03100 19.75 36 2 3 8 m_XC_cal_potential 0.02400 15.29 2 3 4 11 betar_dot_Psi 0.02300 14.65 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.55 2 5 6 10 modified_gram_schmidt 0.01200 7.64 2 6 7 22 m_CD_softpart 0.00700 4.46 1 7 8 12 energy_eigen_values 0.00600 3.82 2 8 Total cputime of ( 8050 )-th iteration 0.15700 / 1747.057 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8051 211 1 10 ---- TOTAL ENERGY FOR 8051 -TH ITER= -78.592777775070 edel = -0.114058D-01 : SOLVER = SUBMAT + RMM3 KI= 30.120664792010 HA= 275.235686310680 XC= -23.881264432905 LO= -574.562370617037 NL= 17.398385581922 EW= 197.096120590261 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 8, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8052 211 1 11 ---- TOTAL ENERGY FOR 8052 -TH ITER= -78.589960510351 edel = 0.281726D-02 : SOLVER = SUBMAT + RMM3 KI= 30.144147952798 HA= 276.020234850651 XC= -23.889473235227 LO= -575.376611887995 NL= 17.415621219161 EW= 197.096120590261 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2089, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8053 211 1 12 ---- TOTAL ENERGY FOR 8053 -TH ITER= -78.590337978937 edel = -0.377469D-03 : SOLVER = SUBMAT + RMM3 KI= 30.142932500868 HA= 275.685817059655 XC= -23.887969831184 LO= -575.040998893692 NL= 17.413760595155 EW= 197.096120590261 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2953, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8054 211 1 13 ---- TOTAL ENERGY FOR 8054 -TH ITER= -78.600824358706 edel = -0.104864D-01 : SOLVER = SUBMAT + RMM3 KI= 30.107531949798 HA= 274.349740847559 XC= -23.874514625058 LO= -573.681418422160 NL= 17.401715300893 EW= 197.096120590261 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4124, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8055 211 1 14 ---- TOTAL ENERGY FOR 8055 -TH ITER= -78.604081165505 edel = -0.325681D-02 : SOLVER = SUBMAT + RMM3 KI= 30.070220828753 HA= 272.848092221065 XC= -23.858973328739 LO= -572.145273926237 NL= 17.385732449391 EW= 197.096120590261 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3810, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8056 211 1 15 ---- TOTAL ENERGY FOR 8056 -TH ITER= -78.604228075229 edel = -0.146910D-03 : SOLVER = SUBMAT + RMM3 KI= 30.038955106793 HA= 272.401342355691 XC= -23.847523596974 LO= -571.654536539306 NL= 17.361414008308 EW= 197.096120590261 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2349, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8057 211 1 16 ---- TOTAL ENERGY FOR 8057 -TH ITER= -78.604377537006 edel = -0.149462D-03 : SOLVER = SUBMAT + RMM3 KI= 30.035998812833 HA= 272.477575116544 XC= -23.846554254602 LO= -571.733243397598 NL= 17.365725595557 EW= 197.096120590261 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 414, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8058 211 1 17 ---- TOTAL ENERGY FOR 8058 -TH ITER= -78.604955817712 edel = -0.578281D-03 : SOLVER = SUBMAT + RMM3 KI= 30.044818031435 HA= 272.889121823045 XC= -23.850433282692 LO= -572.155134139948 NL= 17.370551160188 EW= 197.096120590261 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8059 211 1 18 ---- TOTAL ENERGY FOR 8059 -TH ITER= -78.604911679767 edel = 0.441379D-04 : SOLVER = SUBMAT + RMM3 KI= 30.049317242338 HA= 273.134318664705 XC= -23.852206844417 LO= -572.406122193741 NL= 17.373660861087 EW= 197.096120590261 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8060 211 1 19 ---- TOTAL ENERGY FOR 8060 -TH ITER= -78.604953708310 edel = -0.420285D-04 : SOLVER = SUBMAT + RMM3 KI= 30.046879763451 HA= 273.082945247667 XC= -23.851105398608 LO= -572.352280261855 NL= 17.372486350774 EW= 197.096120590261 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8061 211 1 20 ---- TOTAL ENERGY FOR 8061 -TH ITER= -78.604983815585 edel = -0.301073D-04 : SOLVER = SUBMAT + RMM3 KI= 30.045793919992 HA= 273.018469577303 XC= -23.850649809287 LO= -572.286865322564 NL= 17.372147228711 EW= 197.096120590261 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8062 211 1 21 ---- TOTAL ENERGY FOR 8062 -TH ITER= -78.604996661473 edel = -0.128459D-04 : SOLVER = SUBMAT + RMM3 KI= 30.044604395467 HA= 272.966983715757 XC= -23.850180078624 LO= -572.233996339666 NL= 17.371471055332 EW= 197.096120590261 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8063 211 1 22 ---- TOTAL ENERGY FOR 8063 -TH ITER= -78.604999986526 edel = -0.332505D-05 : SOLVER = SUBMAT + RMM3 KI= 30.043718529266 HA= 272.922433785878 XC= -23.849810554666 LO= -572.188615364653 NL= 17.371153027389 EW= 197.096120590261 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8064 211 1 23 ---- TOTAL ENERGY FOR 8064 -TH ITER= -78.604999911659 edel = 0.748667D-07 : SOLVER = SUBMAT + RMM3 KI= 30.043351531673 HA= 272.910470213557 XC= -23.849673614862 LO= -572.176227357288 NL= 17.370958724999 EW= 197.096120590261 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8065 211 1 24 ---- TOTAL ENERGY FOR 8065 -TH ITER= -78.605000405838 edel = -0.494179D-06 : SOLVER = SUBMAT + RMM3 KI= 30.043495529238 HA= 272.916058198564 XC= -23.849736178036 LO= -572.181978180677 NL= 17.371039634813 EW= 197.096120590261 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 8065) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03200 20.38 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03000 19.11 36 2 3 8 m_XC_cal_potential 0.02400 15.29 2 3 4 11 betar_dot_Psi 0.02300 14.65 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.55 2 5 6 10 modified_gram_schmidt 0.01300 8.28 2 6 7 22 m_CD_softpart 0.00800 5.10 1 7 8 12 energy_eigen_values 0.00600 3.82 2 8 9 25 m_CD_mix_pulay 0.00100 0.64 1 9 Total cputime of ( 8065 )-th iteration 0.15700 / 1749.421 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8066 211 1 25 ---- TOTAL ENERGY FOR 8066 -TH ITER= -78.605000624373 edel = -0.218535D-06 : SOLVER = SUBMAT + RMM3 KI= 30.043541598749 HA= 272.918408431893 XC= -23.849752944935 LO= -572.184394295092 NL= 17.371075994752 EW= 197.096120590261 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8067 211 1 26 ---- TOTAL ENERGY FOR 8067 -TH ITER= -78.605000779831 edel = -0.155458D-06 : SOLVER = SUBMAT + RMM3 KI= 30.043789371006 HA= 272.930316523194 XC= -23.849848668824 LO= -572.196567198761 NL= 17.371188603293 EW= 197.096120590261 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8068 211 1 27 ---- TOTAL ENERGY FOR 8068 -TH ITER= -78.605000830662 edel = -0.508314D-07 : SOLVER = SUBMAT + RMM3 KI= 30.043742647103 HA= 272.928548118631 XC= -23.849830246914 LO= -572.194750245709 NL= 17.371168305966 EW= 197.096120590261 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8069 211 1 28 ---- TOTAL ENERGY FOR 8069 -TH ITER= -78.605000856820 edel = -0.261577D-07 : SOLVER = SUBMAT + RMM3 KI= 30.043701198049 HA= 272.927314228866 XC= -23.849814014945 LO= -572.193472470053 NL= 17.371149611002 EW= 197.096120590261 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8070 211 1 29 ---- TOTAL ENERGY FOR 8070 -TH ITER= -78.605000867745 edel = -0.109244D-07 : SOLVER = SUBMAT + RMM3 KI= 30.043696049275 HA= 272.927152738664 XC= -23.849812123126 LO= -572.193308665094 NL= 17.371150542275 EW= 197.096120590261 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8071 211 1 30 ---- TOTAL ENERGY FOR 8071 -TH ITER= -78.605000870984 edel = -0.323928D-08 : SOLVER = SUBMAT + RMM3 KI= 30.043687298601 HA= 272.926866834364 XC= -23.849808535592 LO= -572.193014242631 NL= 17.371147184014 EW= 197.096120590261 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8072 211 1 31 ---- TOTAL ENERGY FOR 8072 -TH ITER= -78.605000873466 edel = -0.248184D-08 : SOLVER = SUBMAT + RMM3 KI= 30.043672428210 HA= 272.926210422447 XC= -23.849802749072 LO= -572.192343513635 NL= 17.371141948323 EW= 197.096120590261 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8073 211 1 32 ---- TOTAL ENERGY FOR 8073 -TH ITER= -78.605000874243 edel = -0.777248D-09 : SOLVER = SUBMAT + RMM3 KI= 30.043674471730 HA= 272.926345192729 XC= -23.849803454474 LO= -572.192480374702 NL= 17.371142700213 EW= 197.096120590261 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.7772D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.100971844629D-02 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 8073 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.319950 5.381131 12.044309 0.000042 0.000000 0.001009 0.001010 !forc 2 11 9.909167 1.793710 33.257669 -0.000042 0.000000 -0.001009 0.001010 !forc 3 2 8.440683 5.381131 10.627793 -0.000082 0.000000 0.000784 0.000788 !forc 4 12 5.788434 1.793710 34.674186 0.000082 0.000000 -0.000784 0.000788 !forc 5 3 3.827737 1.793710 9.299046 -0.000006 0.000000 0.000717 0.000717 !forc 6 13 10.401380 5.381131 36.002933 0.000006 0.000000 -0.000717 0.000717 !forc 7 4 10.515683 1.793710 9.127840 -0.000032 0.000000 0.000691 0.000692 !forc 8 14 3.713434 5.381131 36.174139 0.000032 0.000000 -0.000691 0.000692 !forc 9 5 0.064659 1.793710 6.859456 -0.000011 0.000000 0.000599 0.000599 !forc 10 15 -0.132160 5.381131 38.462382 0.000011 0.000000 -0.000599 0.000599 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 40173 newldg = 13329 Ewald sum = 0.196903154404D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 8073) >> no id subroutine name time(sec) r(%) count no(2) 1 8 m_XC_cal_potential 0.03500 17.16 3 1 2 15 m_ES_Vnonlocal_W 0.03300 16.18 8 2 3 13 m_ES_WF_in_Rspace(1) 0.03200 15.69 42 3 4 11 betar_dot_Psi 0.02800 13.73 12 4 5 10 modified_gram_schmidt 0.01500 7.35 4 5 6 16 evolve_WFs_in_subspace 0.01500 7.35 2 6 7 26 m_Force_term_drv_of_flmt 0.01500 7.35 1 7 8 12 energy_eigen_values 0.01000 4.90 4 8 9 22 m_CD_softpart 0.00700 3.43 1 9 10 25 m_CD_mix_pulay 0.00100 0.49 1 10 Total cputime of ( 8073 )-th iteration 0.20400 / 1750.732 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8074 211 2 1 ---- TOTAL ENERGY FOR 8074 -TH ITER= -78.605024208486 edel = -0.233342D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.040480374943 HA= 272.735055783232 XC= -23.848488218130 LO= -571.805304411068 NL= 17.370077858173 EW= 196.903154404364 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 8074) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06200 23.94 6 1 2 17 decide_correction_vector 0.05400 20.85 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.22 54 3 4 20 prepare_Hloc_phi 0.04000 15.44 6 4 5 15 m_ES_Vnonlocal_W 0.03700 14.29 8 5 6 11 betar_dot_Psi 0.02300 8.88 10 6 7 8 m_XC_cal_potential 0.02300 8.88 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.79 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.25 6 9 10 22 m_CD_softpart 0.00700 2.70 1 10 Total cputime of ( 8074 )-th iteration 0.25900 / 1750.992 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8075 211 2 2 ---- TOTAL ENERGY FOR 8075 -TH ITER= -78.605024270970 edel = -0.624848D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.040376391947 HA= 272.726650179380 XC= -23.848455041707 LO= -571.796948899384 NL= 17.370198694429 EW= 196.903154404364 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8076 211 2 3 ---- TOTAL ENERGY FOR 8076 -TH ITER= -78.605024363493 edel = -0.925221D-07 : SOLVER = SUBMAT + RMM3 KI= 30.040424667457 HA= 272.728792192939 XC= -23.848476511337 LO= -571.799158133585 NL= 17.370239016668 EW= 196.903154404364 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 8 Subroutines ( 8076) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03400 21.66 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02800 17.83 36 2 3 8 m_XC_cal_potential 0.02300 14.65 2 3 4 11 betar_dot_Psi 0.02100 13.38 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.55 2 5 6 10 modified_gram_schmidt 0.01200 7.64 2 6 7 22 m_CD_softpart 0.00700 4.46 1 7 8 12 energy_eigen_values 0.00600 3.82 2 8 Total cputime of ( 8076 )-th iteration 0.15700 / 1751.407 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8077 211 2 4 ---- TOTAL ENERGY FOR 8077 -TH ITER= -78.605024427729 edel = -0.642369D-07 : SOLVER = SUBMAT + RMM3 KI= 30.040473394569 HA= 272.731309113175 XC= -23.848493840970 LO= -571.801731002167 NL= 17.370263503298 EW= 196.903154404364 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8078 211 2 5 ---- TOTAL ENERGY FOR 8078 -TH ITER= -78.605024471307 edel = -0.435776D-07 : SOLVER = SUBMAT + RMM3 KI= 30.040548854666 HA= 272.736024454349 XC= -23.848521952955 LO= -571.806548223503 NL= 17.370317991772 EW= 196.903154404364 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8079 211 2 6 ---- TOTAL ENERGY FOR 8079 -TH ITER= -78.605024473184 edel = -0.187670D-08 : SOLVER = SUBMAT + RMM3 KI= 30.040546955459 HA= 272.735972037904 XC= -23.848520155538 LO= -571.806496146674 NL= 17.370318431302 EW= 196.903154404364 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1877D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.944195932642D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 8079 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.320097 5.381131 12.047840 0.000008 0.000000 0.000944 0.000944 !forc 2 11 9.909020 1.793710 33.254139 -0.000008 0.000000 -0.000944 0.000944 !forc 3 2 8.440397 5.381131 10.630536 -0.000047 0.000000 0.000744 0.000745 !forc 4 12 5.788720 1.793710 34.671443 0.000047 0.000000 -0.000744 0.000745 !forc 5 3 3.827716 1.793710 9.301557 0.000019 0.000000 0.000728 0.000728 !forc 6 13 10.401401 5.381131 36.000422 -0.000019 0.000000 -0.000728 0.000728 !forc 7 4 10.515572 1.793710 9.130258 -0.000054 0.000000 0.000661 0.000663 !forc 8 14 3.713545 5.381131 36.171721 0.000054 0.000000 -0.000661 0.000663 !forc 9 5 0.064620 1.793710 6.861552 -0.000017 0.000000 0.000546 0.000546 !forc 10 15 -0.132120 5.381131 38.460286 0.000017 0.000000 -0.000546 0.000546 STRESS TENSOR KI 0.0042699145 0.0000000000 0.0000092380 0.0000000000 0.0043045197 -0.0000000000 0.0000092380 -0.0000000000 0.0043492277 STRESS TENSOR G1 -0.0004246242 -0.0000000000 -0.0000045507 -0.0000000000 -0.0004229699 -0.0000000000 -0.0000045507 -0.0000000000 -0.0004346702 STRESS TENSOR G2 0.0003009273 0.0000000000 0.0000030170 0.0000000000 0.0003008523 0.0000000000 0.0000030170 0.0000000000 0.0003069655 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014479132 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014479132 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014479132 STRESS TENSOR XC -0.0015716102 -0.0000000000 -0.0000015336 -0.0000000000 -0.0015700308 -0.0000000000 -0.0000015336 -0.0000000000 -0.0015756179 STRESS TENSOR LO -0.1184750292 -0.0000000000 0.0010374339 -0.0000000000 -0.1204940876 -0.0000000000 0.0010374339 -0.0000000000 0.1140457479 STRESS TENSOR HA 0.0571197408 0.0000000000 -0.0003346135 0.0000000000 0.0579602035 0.0000000000 -0.0003346135 0.0000000000 -0.0564133190 STRESS TENSOR NL 0.0052386185 0.0000000000 -0.0000534700 0.0000000000 0.0052454888 -0.0000000000 -0.0000534700 -0.0000000000 0.0052092978 STRESS TENSOR EW 0.0534089338 0.0000000000 -0.0006573203 0.0000000000 0.0545638540 0.0000000000 -0.0006573203 0.0000000000 -0.0656182026 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000094317 0.0000000000 -0.0000002655 0.0000000000 0.0000099476 0.0000000000 -0.0000002655 0.0000000000 -0.0000028661 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000094317 0.0000000000 -0.0000002655 0.0000000000 0.0000099476 0.0000000000 -0.0000002655 0.0000000000 -0.0000028661 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.32009684 5.38113128 12.04784045 0.3034319 0.7500000 0.2659616 !ion 2 8.44039667 5.38113128 10.63053605 0.5914858 0.7500000 0.2348158 !ion 3 3.82771551 1.79371043 9.30155667 0.2687053 0.2500000 0.2053512 !ion 4 10.51557197 1.79371043 9.13025824 0.7364813 0.2500000 0.2017765 !ion 5 0.06461958 1.79371043 6.86155151 0.0052347 0.2500000 0.1513984 !ion 6 7.01767799 1.79371043 6.18598922 0.4915083 0.2500000 0.1367056 !ion 7 -0.00008319 5.38113128 4.20218640 0.0004319 0.7500000 0.0927190 !ion 8 7.16297069 5.38113128 3.60062411 0.5014017 0.7500000 0.0796654 !ion 9 3.38688813 5.38113128 1.30012355 0.2370373 0.7500000 0.0287903 !ion 10 10.92224062 5.38113128 1.28621077 0.7641093 0.7500000 0.0287143 !ion 11 9.90901999 1.79371043 33.25413852 0.6965681 0.2500000 0.7340384 !ion 12 5.78872015 1.79371043 34.67144292 0.4085142 0.2500000 0.7651842 !ion 13 10.40140131 5.38113128 36.00042230 0.7312947 0.7500000 0.7946488 !ion 14 3.71354486 5.38113128 36.17172073 0.2635187 0.7500000 0.7982235 !ion 15 -0.13212048 5.38113128 38.46028604 -0.0052347 0.7500000 0.8486016 !ion 16 7.21143883 5.38113128 39.11598975 0.5084917 0.7500000 0.8632944 !ion 17 -0.06741771 1.79371043 41.11965116 -0.0004319 0.2500000 0.9072810 !ion 18 7.06614614 1.79371043 41.70135486 0.4985983 0.2500000 0.9203346 !ion 19 10.84222869 1.79371043 44.00185542 0.7629627 0.2500000 0.9712097 !ion 20 3.30687621 1.79371043 44.01576820 0.2358907 0.2500000 0.9712857 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05912655 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.008687 0.019884 0.026835 0.074135 0.085419 0.101823 ik = 2 0.032730 0.045820 0.052473 0.102461 0.103909 0.133425 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.03500 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02500 36 3 4 11 betar_dot_Psi 0.02200 10 4 5 16 evolve_WFs_in_subspace 0.01500 2 5 6 26 m_Force_term_drv_of_flmt 0.01500 1 6 7 10 modified_gram_schmidt 0.01200 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00400 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 30 m_CD_wd_chgq 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303432 0.750000 0.265962 4.3201 5.3811 12.0478 1 1 1 !** 2 0.591486 0.750000 0.234816 8.4404 5.3811 10.6305 1 1 1 !** 3 0.268705 0.250000 0.205351 3.8277 1.7937 9.3016 1 1 1 !** 4 0.736481 0.250000 0.201777 10.5156 1.7937 9.1303 1 1 1 !** 5 0.005235 0.250000 0.151398 0.0646 1.7937 6.8616 1 1 1 !** 6 0.491508 0.250000 0.136706 7.0177 1.7937 6.1860 1 1 1 !** 7 0.000432 0.750000 0.092719 -0.0001 5.3811 4.2022 1 1 1 !** 8 0.501402 0.750000 0.079665 7.1630 5.3811 3.6006 1 1 1 !** 9 0.237037 0.750000 0.028790 3.3869 5.3811 1.3001 1 1 1 !** 10 0.764109 0.750000 0.028714 10.9222 5.3811 1.2862 1 1 1 !** 11 0.696568 0.250000 0.734038 9.9090 1.7937 33.2541 1 1 1 !** 12 0.408514 0.250000 0.765184 5.7887 1.7937 34.6714 1 1 1 !** 13 0.731295 0.750000 0.794649 10.4014 5.3811 36.0004 1 1 1 !** 14 0.263519 0.750000 0.798223 3.7135 5.3811 36.1717 1 1 1 !** 15 -0.005235 0.750000 0.848602 -0.1321 5.3811 38.4603 1 1 1 !** 16 0.508492 0.750000 0.863294 7.2114 5.3811 39.1160 1 1 1 !** 17 -0.000432 0.250000 0.907281 -0.0674 1.7937 41.1197 1 1 1 !** 18 0.498598 0.250000 0.920335 7.0661 1.7937 41.7014 1 1 1 !** 19 0.762963 0.250000 0.971210 10.8422 1.7937 44.0019 1 1 1 !** 20 0.235891 0.250000 0.971286 3.3069 1.7937 44.0158 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2966177301 -0.0000000000 -0.0198585784 b_vector -0.0000000000 7.1748417046 -0.0000000000 c_vector -0.0675009059 0.0000000000 45.3218375506 -- stress tensor obtained from iteration_unit_cell 211 -- -0.0000094317 0.0000000000 -0.0000002655 0.0000000000 0.0000099476 0.0000000000 -0.0000002655 0.0000000000 -0.0000028661 -- current cps and pos -- 4.3200968364 5.3811312784 12.0478404480 0.3034318721 0.7500000000 0.2659615502 8.4403966749 5.3811312784 10.6305360526 0.5914858403 0.7500000000 0.2348157686 3.8277155093 1.7937104261 9.3015566684 0.2687052961 0.2500000000 0.2053511790 10.5155719676 1.7937104261 9.1302582429 0.7364813319 0.2500000000 0.2017765433 0.0646195757 1.7937104261 6.8615515136 0.0052347422 0.2500000000 0.1513984392 7.0176779904 1.7937104261 6.1859892240 0.4915082627 0.2500000000 0.1367056195 -0.0000831920 5.3811312784 4.2021863953 0.0004319500 0.7500000000 0.0927189894 7.1629706856 5.3811312784 3.6006241078 0.5014016816 0.7500000000 0.0796653761 3.3868881302 5.3811312784 1.3001235540 0.2370372887 0.7500000000 0.0287903326 10.9222406182 5.3811312784 1.2862107678 0.7641093205 0.7500000000 0.0287143012 9.9090199877 1.7937104261 33.2541385242 0.6965681279 0.2500000000 0.7340384498 5.7887201493 1.7937104261 34.6714429196 0.4085141597 0.2500000000 0.7651842314 10.4014013148 5.3811312784 36.0004223037 0.7312947039 0.7500000000 0.7946488210 3.7135448565 5.3811312784 36.1717207293 0.2635186681 0.7500000000 0.7982234567 -0.1321204816 5.3811312784 38.4602860370 -0.0052347422 0.7500000000 0.8486015608 7.2114388337 5.3811312784 39.1159897481 0.5084917373 0.7500000000 0.8632943805 -0.0674177140 1.7937104261 41.1196511553 -0.0004319500 0.2500000000 0.9072810106 7.0661461386 1.7937104261 41.7013548644 0.4985983184 0.2500000000 0.9203346239 10.8422286939 1.7937104261 44.0018554182 0.7629627113 0.2500000000 0.9712096674 3.3068762060 1.7937104261 44.0157682043 0.2358906795 0.2500000000 0.9712856988 -- max. stress : 0.0000099476 -- -- force acting on the unit cell -- a_vector -0.0001348360 -0.0000000000 -0.0000037387 b_vector 0.0000000000 0.0000713724 0.0000000000 c_vector -0.0000113959 0.0000000000 -0.0001298786 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0013641135 -0.0000000000 0.0001143843 b_vector -0.0000000000 -0.0006900932 0.0000000000 c_vector 0.0003421442 -0.0000000000 -0.0100992362 max: 0.0100992362 -- new lattice -- a_vector 14.2979818436 -0.0000000000 -0.0197441942 b_vector -0.0000000000 7.1741516114 -0.0000000000 c_vector -0.0671587617 0.0000000000 45.3117383144 -- new cps and pos -- 4.3206017491 5.3806137085 12.0451891473 0.3034318721 0.7500000000 0.2659615502 8.4412838695 5.3806137085 10.6282322493 0.5914858403 0.7500000000 0.2348157686 3.8281523136 1.7935379028 9.2995135140 0.2687052961 0.2500000000 0.2053511790 10.5166456484 1.7935379028 9.1283046958 0.7364813319 0.2500000000 0.2017765433 0.0646785165 1.7935379028 6.8600231038 0.0052347422 0.2500000000 0.1513984392 7.0183952365 1.7935379028 6.1846648225 0.4915082627 0.2500000000 0.1367056195 -0.0000508795 5.3806137085 4.2012500537 0.0004319500 0.7500000000 0.0927189894 7.1636819114 5.3806137085 3.5998769008 0.5014016816 0.7500000000 0.0796653761 3.3872213264 5.3806137085 1.2998599070 0.2370372887 0.7500000000 0.0287903326 10.9232927744 5.3806137085 1.2860081774 0.7641093205 0.7500000000 0.0287143012 9.9102213327 1.7935379028 33.2468049729 0.6965681279 0.2500000000 0.7340384498 5.7895392123 1.7935379028 34.6637618709 0.4085141597 0.2500000000 0.7651842314 10.4026707683 5.3806137085 35.9924806062 0.7312947039 0.7500000000 0.7946488210 3.7141774334 5.3806137085 36.1636894244 0.2635186681 0.7500000000 0.7982234567 -0.1318372783 5.3806137085 38.4517152106 -0.0052347422 0.7500000000 0.8486015608 7.2124278453 5.3806137085 39.1073292977 0.5084917373 0.7500000000 0.8632943805 -0.0671078823 1.7935379028 41.1104882607 -0.0004319500 0.2500000000 0.9072810106 7.0671411704 1.7935379028 41.6921172194 0.4985983184 0.2500000000 0.9203346239 10.8436017555 1.7935379028 43.9921342133 0.7629627113 0.2500000000 0.9712096674 3.3075303074 1.7935379028 44.0059859428 0.2358906795 0.2500000000 0.9712856988 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4394 0.0000 0.0002 14.2980 -0.0000 -0.0672 0.0000 0.8758 0.0000 -0.0000 7.1742 0.0000 0.0007 -0.0000 0.1387 -0.0197 -0.0000 45.3117 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.29800 a2= 7.17415 a3= 45.31179 a.u. a = 90.00000 b = 90.16404 g = 90.00000 deg. axis angle 19.38545 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4394 0.0000 0.0002 14.2980 -0.0000 -0.0672 0.0000 0.8758 0.0000 -0.0000 7.1742 0.0000 0.0007 -0.0000 0.1387 -0.0197 -0.0000 45.3117 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.320601749 5.380613709 12.045189147 0.000000000 2 8.441283870 5.380613709 10.628232249 0.000000000 3 3.828152314 1.793537903 9.299513514 0.000000000 4 10.516645648 1.793537903 9.128304696 0.000000000 5 0.064678517 1.793537903 6.860023104 0.000000000 6 7.018395237 1.793537903 6.184664822 0.000000000 7 -0.000050879 5.380613709 4.201250054 0.000000000 8 7.163681911 5.380613709 3.599876901 0.000000000 9 3.387221326 5.380613709 1.299859907 0.000000000 10 10.923292774 5.380613709 1.286008177 0.000000000 11 9.910221333 1.793537903 33.246804973 0.000000000 12 5.789539212 1.793537903 34.663761871 0.000000000 13 10.402670768 5.380613709 35.992480606 0.000000000 14 3.714177433 5.380613709 36.163689424 0.000000000 15 -0.131837278 5.380613709 38.451715211 0.000000000 16 7.212427845 5.380613709 39.107329298 0.000000000 17 -0.067107882 1.793537903 41.110488261 0.000000000 18 7.067141170 1.793537903 41.692117219 0.000000000 19 10.843601755 1.793537903 43.992134213 0.000000000 20 3.307530307 1.793537903 44.005985943 0.000000000 === Symmetrized internal coordinates === 1 0.303431872 0.750000000 0.265961550 2 0.591485840 0.750000000 0.234815769 3 0.268705296 0.250000000 0.205351179 4 0.736481332 0.250000000 0.201776543 5 0.005234742 0.250000000 0.151398439 6 0.491508263 0.250000000 0.136705620 7 0.000431950 0.750000000 0.092718989 8 0.501401682 0.750000000 0.079665376 9 0.237037289 0.750000000 0.028790333 10 0.764109321 0.750000000 0.028714301 11 0.696568128 0.250000000 0.734038450 12 0.408514160 0.250000000 0.765184231 13 0.731294704 0.750000000 0.794648821 14 0.263518668 0.750000000 0.798223457 15 -0.005234742 0.750000000 0.848601561 16 0.508491737 0.750000000 0.863294380 17 -0.000431950 0.250000000 0.907281011 18 0.498598318 0.250000000 0.920334624 19 0.762962711 0.250000000 0.971209667 20 0.235890679 0.250000000 0.971285699 === Lattice parameters === a ,b ,c = 14.29799548 7.17415161 45.31178808 Bohr alpha,beta,gamma = 90.00000000 90.16404097 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 3.5871 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 3.5871 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 -0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 58 KNXP,KNYP,KNZP = 19 10 58 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 58 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5039 40181 40181 !pwBS kgp_reduced = 40181 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40181 !kgp = 40181 !kgp_reduced = 40181 !|| ista_kngp, iend_kngp = 1, 2010, mp_kngp = 2010, kngp = 40181 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 781 n_rGpv = 19 10 58 mmdim = 38 20 116 !pwBS: g_list size = 38 20 116 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 200414912 200410688 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 182546112 178271488 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1098 -0.3284 0.0692 -0.2500 -0.3750 0.5000 0.5000 2 -0.1098 -0.1095 0.0692 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5050 5050 6221 !# JJT(=sum(iba)) = 10041 MEAN GRV = 3.99979178 !# pwbs kg_gamma = 0 ! iba( 1) = 4991, nbase( 4991, 1) = 6221 ! iba( 2) = 5050, nbase( 5050, 2) = 5703 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2010, mp_kgpm = 2010, kgpm = 40181 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4991 <> !|| ik = 2 iba( 2) = 5050 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002054256415 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2054256415D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40181 newldg = 13329 Ewald sum = 0.196835934440D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.86400 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 15 m_ES_Vnonlocal_W 0.03500 8 3 4 13 m_ES_WF_in_Rspace(1) 0.03000 42 4 5 11 betar_dot_Psi 0.02800 12 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 16 evolve_WFs_in_subspace 0.01500 2 7 8 26 m_Force_term_drv_of_flmt 0.01500 1 8 9 10 modified_gram_schmidt 0.01400 4 9 10 4 m_PP_local_part 0.01300 1 10 11 12 energy_eigen_values 0.00900 4 11 12 22 m_CD_softpart 0.00700 1 12 13 25 m_CD_mix_pulay 0.00100 1 13 14 14 m_ES_sort_eigen_values 0.00100 1 14 15 30 m_CD_wd_chgq 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 8080 212 1 1 ---- TOTAL ENERGY FOR 8080 -TH ITER= -49.689114441987 edel = 0.289159D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.052347303542 HA= 212.067414739773 XC= -21.987724293651 LO= -505.336526353543 NL= 17.679439721954 EW= 196.835934439937 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1049, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 8080) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06200 24.03 6 1 2 17 decide_correction_vector 0.05800 22.48 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.28 54 3 4 20 prepare_Hloc_phi 0.03800 14.73 6 4 5 15 m_ES_Vnonlocal_W 0.03400 13.18 8 5 6 11 betar_dot_Psi 0.02400 9.30 10 6 7 8 m_XC_cal_potential 0.02400 9.30 2 7 8 16 evolve_WFs_in_subspace 0.01600 6.20 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01300 5.04 6 9 10 22 m_CD_softpart 0.00700 2.71 1 10 Total cputime of ( 8080 )-th iteration 0.25800 / 1753.203 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8081 212 1 2 ---- TOTAL ENERGY FOR 8081 -TH ITER= -76.013524486303 edel = -0.263244D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.713207519129 HA= 291.048816994545 XC= -24.239429833891 LO= -593.077909573079 NL= 20.705855967056 EW= 196.835934439937 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 71, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8082 212 1 3 ---- TOTAL ENERGY FOR 8082 -TH ITER= -77.778764173720 edel = -0.176524D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.654805526756 HA= 288.952487187417 XC= -24.376519866333 LO= -590.491180149221 NL= 19.645708687724 EW= 196.835934439937 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8083 212 1 4 ---- TOTAL ENERGY FOR 8083 -TH ITER= -78.198339948794 edel = -0.419576D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.212961175104 HA= 286.461864805726 XC= -24.275521264529 LO= -587.337441670703 NL= 18.903862565671 EW= 196.835934439937 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 8083) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06700 24.63 6 1 2 17 decide_correction_vector 0.06100 22.43 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04700 17.28 54 3 4 20 prepare_Hloc_phi 0.04100 15.07 6 4 5 15 m_ES_Vnonlocal_W 0.03500 12.87 8 5 6 8 m_XC_cal_potential 0.02400 8.82 2 6 7 11 betar_dot_Psi 0.02300 8.46 10 7 8 16 evolve_WFs_in_subspace 0.01600 5.88 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01300 4.78 6 9 10 22 m_CD_softpart 0.00800 2.94 1 10 Total cputime of ( 8083 )-th iteration 0.27200 / 1753.995 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8084 212 1 5 ---- TOTAL ENERGY FOR 8084 -TH ITER= -78.445145075580 edel = -0.246805D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.318356469399 HA= 282.465725046796 XC= -23.956468121200 LO= -581.736509609762 NL= 17.627816699250 EW= 196.835934439937 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8085 212 1 6 ---- TOTAL ENERGY FOR 8085 -TH ITER= -78.474680110594 edel = -0.295350D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.331212923548 HA= 281.759994427957 XC= -23.959024171107 LO= -581.046976820915 NL= 17.604179089987 EW= 196.835934439937 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 8085) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06400 24.62 6 1 2 17 decide_correction_vector 0.05600 21.54 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04500 17.31 54 3 4 20 prepare_Hloc_phi 0.04000 15.38 6 4 5 15 m_ES_Vnonlocal_W 0.03200 12.31 8 5 6 11 betar_dot_Psi 0.02300 8.85 10 6 7 8 m_XC_cal_potential 0.02300 8.85 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.77 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.23 6 9 10 22 m_CD_softpart 0.00800 3.08 1 10 Total cputime of ( 8085 )-th iteration 0.26000 / 1754.527 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8086 212 1 7 ---- TOTAL ENERGY FOR 8086 -TH ITER= -78.514808802102 edel = -0.401287D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.321101529543 HA= 280.281633588401 XC= -23.955467790147 LO= -579.502099761557 NL= 17.504089191720 EW= 196.835934439937 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8087 212 1 8 ---- TOTAL ENERGY FOR 8087 -TH ITER= -78.522143945696 edel = -0.733514D-02 : SOLVER = SUBMAT + PKOSUGI KI= 30.308451097489 HA= 279.969853847291 XC= -23.950390143850 LO= -579.174042803987 NL= 17.488049617423 EW= 196.835934439937 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8088 212 1 9 ---- TOTAL ENERGY FOR 8088 -TH ITER= -78.542405088982 edel = -0.202611D-01 : SOLVER = SUBMAT + RMM3 KI= 30.265097187913 HA= 279.070570652107 XC= -23.933418777077 LO= -578.267167352857 NL= 17.486578760994 EW= 196.835934439937 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 803, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 8088) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03100 19.50 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02700 16.98 36 2 3 11 betar_dot_Psi 0.02500 15.72 10 3 4 8 m_XC_cal_potential 0.02400 15.09 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.43 2 5 6 10 modified_gram_schmidt 0.01300 8.18 2 6 7 22 m_CD_softpart 0.00700 4.40 1 7 8 12 energy_eigen_values 0.00500 3.14 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 8088 )-th iteration 0.15900 / 1755.206 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8089 212 1 10 ---- TOTAL ENERGY FOR 8089 -TH ITER= -78.569266983655 edel = -0.268619D-01 : SOLVER = SUBMAT + RMM3 KI= 30.156901544322 HA= 276.902750992728 XC= -23.892935363104 LO= -575.994107327972 NL= 17.422188730434 EW= 196.835934439937 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2581, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8090 212 1 11 ---- TOTAL ENERGY FOR 8090 -TH ITER= -78.597596851202 edel = -0.283299D-01 : SOLVER = SUBMAT + RMM3 KI= 30.098359325638 HA= 274.451751939190 XC= -23.871819561800 LO= -573.501068318770 NL= 17.389245324603 EW= 196.835934439937 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3964, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8091 212 1 12 ---- TOTAL ENERGY FOR 8091 -TH ITER= -78.602490818934 edel = -0.489397D-02 : SOLVER = SUBMAT + RMM3 KI= 30.084913079745 HA= 272.761183780570 XC= -23.866931584037 LO= -571.808263160382 NL= 17.390672625234 EW= 196.835934439937 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2991, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8092 212 1 13 ---- TOTAL ENERGY FOR 8092 -TH ITER= -78.601509662534 edel = 0.981156D-03 : SOLVER = SUBMAT + RMM3 KI= 30.105347625805 HA= 273.417860412375 XC= -23.872801537417 LO= -572.492292495529 NL= 17.404441892295 EW= 196.835934439937 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3113, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8093 212 1 14 ---- TOTAL ENERGY FOR 8093 -TH ITER= -78.601146690253 edel = 0.362972D-03 : SOLVER = SUBMAT + RMM3 KI= 30.101636325367 HA= 273.354614204044 XC= -23.871169807201 LO= -572.423127234698 NL= 17.400965382299 EW= 196.835934439937 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2317, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8094 212 1 15 ---- TOTAL ENERGY FOR 8094 -TH ITER= -78.604533721429 edel = -0.338703D-02 : SOLVER = SUBMAT + RMM3 KI= 30.075394249369 HA= 273.019526940386 XC= -23.861267242429 LO= -572.068329114641 NL= 17.394207005948 EW= 196.835934439937 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2190, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8095 212 1 16 ---- TOTAL ENERGY FOR 8095 -TH ITER= -78.604153405228 edel = 0.380316D-03 : SOLVER = SUBMAT + RMM3 KI= 30.047617216020 HA= 272.907587629946 XC= -23.850679102591 LO= -571.917955762457 NL= 17.373342173917 EW= 196.835934439937 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1212, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8096 212 1 17 ---- TOTAL ENERGY FOR 8096 -TH ITER= -78.604621714047 edel = -0.468309D-03 : SOLVER = SUBMAT + RMM3 KI= 30.050022528408 HA= 272.879732158343 XC= -23.852187428415 LO= -571.895105943415 NL= 17.376982531094 EW= 196.835934439937 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8097 212 1 18 ---- TOTAL ENERGY FOR 8097 -TH ITER= -78.604925962071 edel = -0.304248D-03 : SOLVER = SUBMAT + RMM3 KI= 30.045716695023 HA= 272.793441624965 XC= -23.850695621442 LO= -571.800483554765 NL= 17.371160454210 EW= 196.835934439937 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8098 212 1 19 ---- TOTAL ENERGY FOR 8098 -TH ITER= -78.604924461740 edel = 0.150033D-05 : SOLVER = SUBMAT + RMM3 KI= 30.046536998527 HA= 272.832229733348 XC= -23.851025274472 LO= -571.840829883056 NL= 17.372229523976 EW= 196.835934439937 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8099 212 1 20 ---- TOTAL ENERGY FOR 8099 -TH ITER= -78.604966696614 edel = -0.422349D-04 : SOLVER = SUBMAT + RMM3 KI= 30.044438664111 HA= 272.739636638006 XC= -23.850111205402 LO= -571.746424241668 NL= 17.371559008402 EW= 196.835934439937 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8100 212 1 21 ---- TOTAL ENERGY FOR 8100 -TH ITER= -78.604976858618 edel = -0.101620D-04 : SOLVER = SUBMAT + RMM3 KI= 30.043205067243 HA= 272.683734985215 XC= -23.849643706148 LO= -571.689246724455 NL= 17.371039079589 EW= 196.835934439937 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8101 212 1 22 ---- TOTAL ENERGY FOR 8101 -TH ITER= -78.604977727603 edel = -0.868985D-06 : SOLVER = SUBMAT + RMM3 KI= 30.043066086588 HA= 272.660692029653 XC= -23.849595438751 LO= -571.666309413897 NL= 17.371234568867 EW= 196.835934439937 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8102 212 1 23 ---- TOTAL ENERGY FOR 8102 -TH ITER= -78.604977718866 edel = 0.873632D-08 : SOLVER = SUBMAT + RMM3 KI= 30.042897425125 HA= 272.648618811522 XC= -23.849510754391 LO= -571.654020648205 NL= 17.371103007146 EW= 196.835934439937 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8103 212 1 24 ---- TOTAL ENERGY FOR 8103 -TH ITER= -78.604978652016 edel = -0.933150D-06 : SOLVER = SUBMAT + RMM3 KI= 30.043113079058 HA= 272.661006201719 XC= -23.849599971793 LO= -571.666611110351 NL= 17.371178709415 EW= 196.835934439937 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8104 212 1 25 ---- TOTAL ENERGY FOR 8104 -TH ITER= -78.604978991784 edel = -0.339768D-06 : SOLVER = SUBMAT + RMM3 KI= 30.043161524181 HA= 272.667604093829 XC= -23.849616197414 LO= -571.673259460312 NL= 17.371196607996 EW= 196.835934439937 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8105 212 1 26 ---- TOTAL ENERGY FOR 8105 -TH ITER= -78.604979204770 edel = -0.212987D-06 : SOLVER = SUBMAT + RMM3 KI= 30.043125958367 HA= 272.670764954589 XC= -23.849600159432 LO= -571.676398115911 NL= 17.371193717679 EW= 196.835934439937 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8106 212 1 27 ---- TOTAL ENERGY FOR 8106 -TH ITER= -78.604979233126 edel = -0.283554D-07 : SOLVER = SUBMAT + RMM3 KI= 30.043127462325 HA= 272.673929085189 XC= -23.849599526194 LO= -571.679565262034 NL= 17.371194567652 EW= 196.835934439937 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8107 212 1 28 ---- TOTAL ENERGY FOR 8107 -TH ITER= -78.604979264437 edel = -0.313112D-07 : SOLVER = SUBMAT + RMM3 KI= 30.043087399600 HA= 272.671871860291 XC= -23.849583170562 LO= -571.677469235630 NL= 17.371179441927 EW= 196.835934439937 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8108 212 1 29 ---- TOTAL ENERGY FOR 8108 -TH ITER= -78.604979278234 edel = -0.137976D-07 : SOLVER = SUBMAT + RMM3 KI= 30.043072060490 HA= 272.671578726785 XC= -23.849575930982 LO= -571.677165369594 NL= 17.371176795130 EW= 196.835934439937 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8109 212 1 30 ---- TOTAL ENERGY FOR 8109 -TH ITER= -78.604979285099 edel = -0.686451D-08 : SOLVER = SUBMAT + RMM3 KI= 30.043080053199 HA= 272.671368914714 XC= -23.849578846193 LO= -571.676964913391 NL= 17.371181066635 EW= 196.835934439937 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8110 212 1 31 ---- TOTAL ENERGY FOR 8110 -TH ITER= -78.604979288385 edel = -0.328562D-08 : SOLVER = SUBMAT + RMM3 KI= 30.043074499436 HA= 272.670608781670 XC= -23.849576643906 LO= -571.676199328920 NL= 17.371178963399 EW= 196.835934439937 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8111 212 1 32 ---- TOTAL ENERGY FOR 8111 -TH ITER= -78.604979289731 edel = -0.134663D-08 : SOLVER = SUBMAT + RMM3 KI= 30.043070769073 HA= 272.670590009147 XC= -23.849575341009 LO= -571.676175247519 NL= 17.371176080640 EW= 196.835934439937 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1347D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.997519756401D-03 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 8111 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.320602 5.380614 12.045189 0.000041 0.000000 0.000997 0.000998 !forc 2 11 9.910221 1.793538 33.246805 -0.000041 0.000000 -0.000997 0.000998 !forc 3 2 8.441284 5.380614 10.628232 -0.000085 0.000000 0.000779 0.000784 !forc 4 12 5.789539 1.793538 34.663762 0.000085 0.000000 -0.000779 0.000784 !forc 5 3 3.828152 1.793538 9.299514 -0.000007 0.000000 0.000710 0.000710 !forc 6 13 10.402671 5.380614 35.992481 0.000007 0.000000 -0.000710 0.000710 !forc 7 4 10.516646 1.793538 9.128305 -0.000028 0.000000 0.000679 0.000680 !forc 8 14 3.714177 5.380614 36.163689 0.000028 0.000000 -0.000679 0.000680 !forc 9 5 0.064679 1.793538 6.860023 -0.000013 0.000000 0.000599 0.000599 !forc 10 15 -0.131837 5.380614 38.451715 0.000013 0.000000 -0.000599 0.000599 STRESS TENSOR KI 0.0042708798 0.0000000000 0.0000092547 0.0000000000 0.0043059226 -0.0000000000 0.0000092547 -0.0000000000 0.0043508359 STRESS TENSOR G1 -0.0004246979 -0.0000000000 -0.0000045502 -0.0000000000 -0.0004230332 -0.0000000000 -0.0000045502 -0.0000000000 -0.0004347600 STRESS TENSOR G2 0.0003009846 0.0000000000 0.0000030166 0.0000000000 0.0003009015 0.0000000000 0.0000030166 0.0000000000 0.0003070331 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014483166 -0.0000000000 0.0000000000 -0.0000000000 -0.0014483166 -0.0000000000 0.0000000000 -0.0000000000 -0.0014483166 STRESS TENSOR XC -0.0015720299 -0.0000000000 -0.0000015336 -0.0000000000 -0.0015704483 -0.0000000000 -0.0000015336 -0.0000000000 -0.0015760435 STRESS TENSOR LO -0.1184727542 -0.0000000000 0.0010355233 -0.0000000000 -0.1204956523 -0.0000000000 0.0010355233 -0.0000000000 0.1140452929 STRESS TENSOR HA 0.0571181063 0.0000000000 -0.0003337001 0.0000000000 0.0579595630 0.0000000000 -0.0003337001 0.0000000000 -0.0564122523 STRESS TENSOR NL 0.0052400164 0.0000000000 -0.0000534358 0.0000000000 0.0052471890 -0.0000000000 -0.0000534358 -0.0000000000 0.0052104508 STRESS TENSOR EW 0.0534062425 0.0000000000 -0.0006563468 0.0000000000 0.0545639826 0.0000000000 -0.0006563468 0.0000000000 -0.0656206302 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000095392 0.0000000000 -0.0000002383 0.0000000000 0.0000105565 0.0000000000 -0.0000002383 0.0000000000 -0.0000023463 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000095392 0.0000000000 -0.0000002383 0.0000000000 0.0000105565 0.0000000000 -0.0000002383 0.0000000000 -0.0000023463 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.32060175 5.38061371 12.04518915 0.3034319 0.7500000 0.2659616 !ion 2 8.44128387 5.38061371 10.62823225 0.5914858 0.7500000 0.2348158 !ion 3 3.82815231 1.79353790 9.29951351 0.2687053 0.2500000 0.2053512 !ion 4 10.51664565 1.79353790 9.12830470 0.7364813 0.2500000 0.2017765 !ion 5 0.06467852 1.79353790 6.86002310 0.0052347 0.2500000 0.1513984 !ion 6 7.01839524 1.79353790 6.18466482 0.4915083 0.2500000 0.1367056 !ion 7 -0.00005088 5.38061371 4.20125005 0.0004319 0.7500000 0.0927190 !ion 8 7.16368191 5.38061371 3.59987690 0.5014017 0.7500000 0.0796654 !ion 9 3.38722133 5.38061371 1.29985991 0.2370373 0.7500000 0.0287903 !ion 10 10.92329277 5.38061371 1.28600818 0.7641093 0.7500000 0.0287143 !ion 11 9.91022133 1.79353790 33.24680497 0.6965681 0.2500000 0.7340384 !ion 12 5.78953921 1.79353790 34.66376187 0.4085142 0.2500000 0.7651842 !ion 13 10.40267077 5.38061371 35.99248061 0.7312947 0.7500000 0.7946488 !ion 14 3.71417743 5.38061371 36.16368942 0.2635187 0.7500000 0.7982235 !ion 15 -0.13183728 5.38061371 38.45171521 -0.0052347 0.7500000 0.8486016 !ion 16 7.21242785 5.38061371 39.10732930 0.5084917 0.7500000 0.8632944 !ion 17 -0.06710788 1.79353790 41.11048826 -0.0004319 0.2500000 0.9072810 !ion 18 7.06714117 1.79353790 41.69211722 0.4985983 0.2500000 0.9203346 !ion 19 10.84360176 1.79353790 43.99213421 0.7629627 0.2500000 0.9712097 !ion 20 3.30753031 1.79353790 44.00598594 0.2358907 0.2500000 0.9712857 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05844397 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.008718 0.019954 0.026907 0.074181 0.085471 0.101882 ik = 2 0.032785 0.045899 0.052548 0.102530 0.103973 0.133408 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07700 3 1 2 15 m_ES_Vnonlocal_W 0.03300 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 36 3 4 11 betar_dot_Psi 0.02300 10 4 5 16 evolve_WFs_in_subspace 0.01500 2 5 6 26 m_Force_term_drv_of_flmt 0.01500 1 6 7 10 modified_gram_schmidt 0.01200 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00500 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 28 m_Force_term_Elocal_and_Epc 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303432 0.750000 0.265962 4.3206 5.3806 12.0452 1 1 1 !** 2 0.591486 0.750000 0.234816 8.4413 5.3806 10.6282 1 1 1 !** 3 0.268705 0.250000 0.205351 3.8282 1.7935 9.2995 1 1 1 !** 4 0.736481 0.250000 0.201777 10.5166 1.7935 9.1283 1 1 1 !** 5 0.005235 0.250000 0.151398 0.0647 1.7935 6.8600 1 1 1 !** 6 0.491508 0.250000 0.136706 7.0184 1.7935 6.1847 1 1 1 !** 7 0.000432 0.750000 0.092719 -0.0001 5.3806 4.2013 1 1 1 !** 8 0.501402 0.750000 0.079665 7.1637 5.3806 3.5999 1 1 1 !** 9 0.237037 0.750000 0.028790 3.3872 5.3806 1.2999 1 1 1 !** 10 0.764109 0.750000 0.028714 10.9233 5.3806 1.2860 1 1 1 !** 11 0.696568 0.250000 0.734038 9.9102 1.7935 33.2468 1 1 1 !** 12 0.408514 0.250000 0.765184 5.7895 1.7935 34.6638 1 1 1 !** 13 0.731295 0.750000 0.794649 10.4027 5.3806 35.9925 1 1 1 !** 14 0.263519 0.750000 0.798223 3.7142 5.3806 36.1637 1 1 1 !** 15 -0.005235 0.750000 0.848602 -0.1318 5.3806 38.4517 1 1 1 !** 16 0.508492 0.750000 0.863294 7.2124 5.3806 39.1073 1 1 1 !** 17 -0.000432 0.250000 0.907281 -0.0671 1.7935 41.1105 1 1 1 !** 18 0.498598 0.250000 0.920335 7.0671 1.7935 41.6921 1 1 1 !** 19 0.762963 0.250000 0.971210 10.8436 1.7935 43.9921 1 1 1 !** 20 0.235891 0.250000 0.971286 3.3075 1.7935 44.0060 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2979818436 -0.0000000000 -0.0197441942 b_vector -0.0000000000 7.1741516114 -0.0000000000 c_vector -0.0671587617 0.0000000000 45.3117383144 -- stress tensor obtained from iteration_unit_cell 212 -- -0.0000095392 0.0000000000 -0.0000002383 0.0000000000 0.0000105565 0.0000000000 -0.0000002383 0.0000000000 -0.0000023463 -- current cps and pos -- 4.3206017491 5.3806137085 12.0451891473 0.3034318721 0.7500000000 0.2659615502 8.4412838695 5.3806137085 10.6282322493 0.5914858403 0.7500000000 0.2348157686 3.8281523136 1.7935379028 9.2995135140 0.2687052961 0.2500000000 0.2053511790 10.5166456484 1.7935379028 9.1283046958 0.7364813319 0.2500000000 0.2017765433 0.0646785165 1.7935379028 6.8600231038 0.0052347422 0.2500000000 0.1513984392 7.0183952365 1.7935379028 6.1846648225 0.4915082627 0.2500000000 0.1367056195 -0.0000508795 5.3806137085 4.2012500537 0.0004319500 0.7500000000 0.0927189894 7.1636819114 5.3806137085 3.5998769008 0.5014016816 0.7500000000 0.0796653761 3.3872213264 5.3806137085 1.2998599070 0.2370372887 0.7500000000 0.0287903326 10.9232927744 5.3806137085 1.2860081774 0.7641093205 0.7500000000 0.0287143012 9.9102213327 1.7935379028 33.2468049729 0.6965681279 0.2500000000 0.7340384498 5.7895392123 1.7935379028 34.6637618709 0.4085141597 0.2500000000 0.7651842314 10.4026707683 5.3806137085 35.9924806062 0.7312947039 0.7500000000 0.7946488210 3.7141774334 5.3806137085 36.1636894244 0.2635186681 0.7500000000 0.7982234567 -0.1318372783 5.3806137085 38.4517152106 -0.0052347422 0.7500000000 0.8486015608 7.2124278453 5.3806137085 39.1073292977 0.5084917373 0.7500000000 0.8632943805 -0.0671078823 1.7935379028 41.1104882607 -0.0004319500 0.2500000000 0.9072810106 7.0671411704 1.7935379028 41.6921172194 0.4985983184 0.2500000000 0.9203346239 10.8436017555 1.7935379028 43.9921342133 0.7629627113 0.2500000000 0.9712096674 3.3075303074 1.7935379028 44.0059859428 0.2358906795 0.2500000000 0.9712856988 -- max. stress : 0.0000105565 -- -- force acting on the unit cell -- a_vector -0.0001363871 -0.0000000000 -0.0000033613 b_vector 0.0000000000 0.0000757342 0.0000000000 c_vector -0.0000101584 0.0000000000 -0.0001063002 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0009244176 -0.0000000000 0.0000867637 b_vector -0.0000000000 -0.0004577687 0.0000000000 c_vector 0.0002594860 -0.0000000000 -0.0080656745 max: 0.0080656745 -- new lattice -- a_vector 14.2989062612 -0.0000000000 -0.0196574304 b_vector -0.0000000000 7.1736938427 -0.0000000000 c_vector -0.0668992757 0.0000000000 45.3036726399 -- new cps and pos -- 4.3209512602 5.3802703820 12.0430703149 0.3034318721 0.7500000000 0.2659615502 8.4418915809 5.3802703820 10.6263896213 0.5914858403 0.7500000000 0.2348157686 3.8284539953 1.7934234607 9.2978805321 0.2687052961 0.2500000000 0.2053511790 10.5173788229 1.7934234607 9.1267411317 0.7364813319 0.2500000000 0.2017765433 0.0647226414 1.7934234607 6.8588024274 0.0052347422 0.2500000000 0.1513984392 7.0188850686 1.7934234607 6.1836048445 0.4915082627 0.2500000000 0.1367056195 -0.0000264209 5.3802703820 4.2005022500 0.0004319500 0.7500000000 0.0927189894 7.1641660880 5.3802703820 3.5992778493 0.5014016816 0.7500000000 0.0796653761 3.3874479185 5.3802703820 1.2996482597 0.2370372887 0.7500000000 0.0287903326 10.9240065815 5.3802703820 1.2858428742 0.7641093205 0.7500000000 0.0287143012 9.9110557253 1.7934234607 33.2409448946 0.6965681279 0.2500000000 0.7340384498 5.7901154046 1.7934234607 34.6576255882 0.4085141597 0.2500000000 0.7651842314 10.4035529902 5.3802703820 35.9861346773 0.7312947039 0.7500000000 0.7946488210 3.7146281625 5.3802703820 36.1572740777 0.2635186681 0.7500000000 0.7982234567 -0.1316219171 5.3802703820 38.4448702125 -0.0052347422 0.7500000000 0.8486015608 7.2131219169 5.3802703820 39.1004103649 0.5084917373 0.7500000000 0.8632943805 -0.0668728549 1.7934234607 41.1031703899 -0.0004319500 0.2500000000 0.9072810106 7.0678408975 1.7934234607 41.6847373602 0.4985983184 0.2500000000 0.9203346239 10.8445590669 1.7934234607 43.9843669497 0.7629627113 0.2500000000 0.9712096674 3.3080004039 1.7934234607 43.9981723353 0.2358906795 0.2500000000 0.9712856988 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4394 0.0000 0.0002 14.2989 -0.0000 -0.0669 0.0000 0.8759 0.0000 -0.0000 7.1737 0.0000 0.0006 -0.0000 0.1387 -0.0197 -0.0000 45.3037 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.29892 a2= 7.17369 a3= 45.30372 a.u. a = 90.00000 b = 90.16338 g = 90.00000 deg. axis angle 19.38957 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4394 0.0000 0.0002 14.2989 -0.0000 -0.0669 0.0000 0.8759 0.0000 -0.0000 7.1737 0.0000 0.0006 -0.0000 0.1387 -0.0197 -0.0000 45.3037 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.320951260 5.380270382 12.043070315 0.000000000 2 8.441891581 5.380270382 10.626389621 0.000000000 3 3.828453995 1.793423461 9.297880532 0.000000000 4 10.517378823 1.793423461 9.126741132 0.000000000 5 0.064722641 1.793423461 6.858802427 0.000000000 6 7.018885069 1.793423461 6.183604845 0.000000000 7 -0.000026421 5.380270382 4.200502250 0.000000000 8 7.164166088 5.380270382 3.599277849 0.000000000 9 3.387447919 5.380270382 1.299648260 0.000000000 10 10.924006582 5.380270382 1.285842874 0.000000000 11 9.911055725 1.793423461 33.240944895 0.000000000 12 5.790115405 1.793423461 34.657625588 0.000000000 13 10.403552990 5.380270382 35.986134677 0.000000000 14 3.714628163 5.380270382 36.157274078 0.000000000 15 -0.131621917 5.380270382 38.444870212 0.000000000 16 7.213121917 5.380270382 39.100410365 0.000000000 17 -0.066872855 1.793423461 41.103170390 0.000000000 18 7.067840897 1.793423461 41.684737360 0.000000000 19 10.844559067 1.793423461 43.984366950 0.000000000 20 3.308000404 1.793423461 43.998172335 0.000000000 === Symmetrized internal coordinates === 1 0.303431872 0.750000000 0.265961550 2 0.591485840 0.750000000 0.234815769 3 0.268705296 0.250000000 0.205351179 4 0.736481332 0.250000000 0.201776543 5 0.005234742 0.250000000 0.151398439 6 0.491508263 0.250000000 0.136705620 7 0.000431950 0.750000000 0.092718989 8 0.501401682 0.750000000 0.079665376 9 0.237037289 0.750000000 0.028790333 10 0.764109321 0.750000000 0.028714301 11 0.696568128 0.250000000 0.734038450 12 0.408514160 0.250000000 0.765184231 13 0.731294704 0.750000000 0.794648821 14 0.263518668 0.750000000 0.798223457 15 -0.005234742 0.750000000 0.848601561 16 0.508491737 0.750000000 0.863294380 17 -0.000431950 0.250000000 0.907281011 18 0.498598318 0.250000000 0.920334624 19 0.762962711 0.250000000 0.971209667 20 0.235890679 0.250000000 0.971285699 === Lattice parameters === a ,b ,c = 14.29891977 7.17369384 45.30372203 Bohr alpha,beta,gamma = 90.00000000 90.16337514 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 3.5868 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 3.5868 -0.0000 -1.0000 -0.0000 0.5000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 58 KNXP,KNYP,KNZP = 19 10 58 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 58 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5039 40181 40181 !pwBS kgp_reduced = 40181 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40181 !kgp = 40181 !kgp_reduced = 40181 !|| ista_kngp, iend_kngp = 1, 2010, mp_kngp = 2010, kngp = 40181 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 781 n_rGpv = 19 10 58 mmdim = 38 20 116 !pwBS: g_list size = 38 20 116 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 182547072 178269568 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 138833088 178320960 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1098 -0.3284 0.0692 -0.2500 -0.3750 0.5000 0.5000 2 -0.1098 -0.1095 0.0692 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5050 5050 6221 !# JJT(=sum(iba)) = 10042 MEAN GRV = 3.99994554 !# pwbs kg_gamma = 0 ! iba( 1) = 4992, nbase( 4992, 1) = 6221 ! iba( 2) = 5050, nbase( 5050, 2) = 5699 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2010, mp_kgpm = 2010, kgpm = 40181 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4992 <> !|| ik = 2 iba( 2) = 5050 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002054620383 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2054620383D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40181 newldg = 13329 Ewald sum = 0.196781813876D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.84900 1 1 2 8 m_XC_cal_potential 0.08900 4 2 3 15 m_ES_Vnonlocal_W 0.03300 8 3 4 13 m_ES_WF_in_Rspace(1) 0.03200 42 4 5 11 betar_dot_Psi 0.02900 12 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 16 evolve_WFs_in_subspace 0.01500 2 7 8 26 m_Force_term_drv_of_flmt 0.01500 1 8 9 10 modified_gram_schmidt 0.01400 4 9 10 4 m_PP_local_part 0.01300 1 10 11 12 energy_eigen_values 0.01100 4 11 12 22 m_CD_softpart 0.00700 1 12 13 25 m_CD_mix_pulay 0.00100 1 13 14 28 m_Force_term_Elocal_and_Epc 0.00100 1 14 15 30 m_CD_wd_chgq 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 8112 213 1 1 ---- TOTAL ENERGY FOR 8112 -TH ITER= -49.615159931141 edel = 0.289898D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.017306004051 HA= 210.612117009499 XC= -21.992301478849 LO= -503.863699864143 NL= 17.829604521958 EW= 196.781813876343 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1160, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 8112) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06300 24.32 6 1 2 17 decide_correction_vector 0.05800 22.39 6 2 3 13 m_ES_WF_in_Rspace(1) 0.03800 14.67 54 3 4 20 prepare_Hloc_phi 0.03800 14.67 6 4 5 15 m_ES_Vnonlocal_W 0.03300 12.74 8 5 6 11 betar_dot_Psi 0.02600 10.04 10 6 7 8 m_XC_cal_potential 0.02300 8.88 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.79 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01300 5.02 6 9 10 22 m_CD_softpart 0.00800 3.09 1 10 Total cputime of ( 8112 )-th iteration 0.25900 / 1760.201 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8113 213 1 2 ---- TOTAL ENERGY FOR 8113 -TH ITER= -76.097002328459 edel = -0.264818D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.679957249493 HA= 290.034752396784 XC= -24.241201691044 LO= -592.044439932125 NL= 20.692115772091 EW= 196.781813876343 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 28, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8114 213 1 3 ---- TOTAL ENERGY FOR 8114 -TH ITER= -77.747620497581 edel = -0.165062D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.664094126274 HA= 289.603840433487 XC= -24.377290786145 LO= -591.051857644120 NL= 19.631779496580 EW= 196.781813876343 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8115 213 1 4 ---- TOTAL ENERGY FOR 8115 -TH ITER= -78.182067283443 edel = -0.434447D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.219223980852 HA= 286.864532663917 XC= -24.276754786757 LO= -587.669151194703 NL= 18.898268176906 EW= 196.781813876343 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8116 213 1 5 ---- TOTAL ENERGY FOR 8116 -TH ITER= -78.444641786144 edel = -0.262575D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.321771645408 HA= 282.409939036756 XC= -23.957742948548 LO= -581.628259544578 NL= 17.627836148474 EW= 196.781813876343 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8117 213 1 6 ---- TOTAL ENERGY FOR 8117 -TH ITER= -78.474485727136 edel = -0.298439D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.335516990272 HA= 281.717796869707 XC= -23.960689573035 LO= -580.954714139205 NL= 17.605790248782 EW= 196.781813876343 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8118 213 1 7 ---- TOTAL ENERGY FOR 8118 -TH ITER= -78.515205689087 edel = -0.407200D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.316248877072 HA= 280.224539859666 XC= -23.953833783292 LO= -579.378942767379 NL= 17.494968248504 EW= 196.781813876343 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8119 213 1 8 ---- TOTAL ENERGY FOR 8119 -TH ITER= -78.521822771739 edel = -0.661708D-02 : SOLVER = SUBMAT + PKOSUGI KI= 30.306108523723 HA= 279.942228948182 XC= -23.949664274207 LO= -579.083961552971 NL= 17.481651707191 EW= 196.781813876343 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8120 213 1 9 ---- TOTAL ENERGY FOR 8120 -TH ITER= -78.533482448285 edel = -0.116597D-01 : SOLVER = SUBMAT + RMM3 KI= 30.285041481603 HA= 279.470564805889 XC= -23.940645142938 LO= -578.630527149049 NL= 17.500269679867 EW= 196.781813876343 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 590, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 8120) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03400 21.52 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02600 16.46 36 2 3 8 m_XC_cal_potential 0.02400 15.19 2 3 4 11 betar_dot_Psi 0.02400 15.19 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.49 2 5 6 10 modified_gram_schmidt 0.01300 8.23 2 6 7 22 m_CD_softpart 0.00700 4.43 1 7 8 12 energy_eigen_values 0.00400 2.53 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 8120 )-th iteration 0.15800 / 1762.178 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8121 213 1 10 ---- TOTAL ENERGY FOR 8121 -TH ITER= -78.560037060886 edel = -0.265546D-01 : SOLVER = SUBMAT + RMM3 KI= 30.173812130660 HA= 277.435808657623 XC= -23.898568088944 LO= -576.487647644492 NL= 17.434744007925 EW= 196.781813876343 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2420, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8122 213 1 11 ---- TOTAL ENERGY FOR 8122 -TH ITER= -78.591741232389 edel = -0.317042D-01 : SOLVER = SUBMAT + RMM3 KI= 30.108050480223 HA= 274.970824326415 XC= -23.875291339038 LO= -573.973932610582 NL= 17.396794034250 EW= 196.781813876343 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3821, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8123 213 1 12 ---- TOTAL ENERGY FOR 8123 -TH ITER= -78.602569881559 edel = -0.108286D-01 : SOLVER = SUBMAT + RMM3 KI= 30.089516062071 HA= 272.968653594837 XC= -23.868697615711 LO= -571.967329639111 NL= 17.393473840013 EW= 196.781813876343 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3613, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8124 213 1 13 ---- TOTAL ENERGY FOR 8124 -TH ITER= -78.600052329620 edel = 0.251755D-02 : SOLVER = SUBMAT + RMM3 KI= 30.109305652116 HA= 272.815278926049 XC= -23.874141556340 LO= -571.842621450813 NL= 17.410312223026 EW= 196.781813876343 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3465, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8125 213 1 14 ---- TOTAL ENERGY FOR 8125 -TH ITER= -78.599404228952 edel = 0.648101D-03 : SOLVER = SUBMAT + RMM3 KI= 30.091485407153 HA= 272.482858079399 XC= -23.867649299170 LO= -571.482627177929 NL= 17.394714885252 EW= 196.781813876343 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2509, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8126 213 1 15 ---- TOTAL ENERGY FOR 8126 -TH ITER= -78.604549319680 edel = -0.514509D-02 : SOLVER = SUBMAT + RMM3 KI= 30.073838874378 HA= 272.909257607660 XC= -23.860650381430 LO= -571.898440152551 NL= 17.389630855922 EW= 196.781813876343 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2090, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8127 213 1 16 ---- TOTAL ENERGY FOR 8127 -TH ITER= -78.604653814128 edel = -0.104494D-03 : SOLVER = SUBMAT + RMM3 KI= 30.050591616096 HA= 272.866610341691 XC= -23.852129912033 LO= -571.821511988363 NL= 17.369972252139 EW= 196.781813876343 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8128 213 1 17 ---- TOTAL ENERGY FOR 8128 -TH ITER= -78.604805187782 edel = -0.151374D-03 : SOLVER = SUBMAT + RMM3 KI= 30.053128544837 HA= 272.925861850779 XC= -23.853476707893 LO= -571.885611234750 NL= 17.373478482902 EW= 196.781813876343 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8129 213 1 18 ---- TOTAL ENERGY FOR 8129 -TH ITER= -78.604792845456 edel = 0.123423D-04 : SOLVER = SUBMAT + RMM3 KI= 30.046218521905 HA= 272.845160906040 XC= -23.850892212915 LO= -571.797739341784 NL= 17.370645404954 EW= 196.781813876343 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8130 213 1 19 ---- TOTAL ENERGY FOR 8130 -TH ITER= -78.604931078532 edel = -0.138233D-03 : SOLVER = SUBMAT + RMM3 KI= 30.047484935224 HA= 272.731389343328 XC= -23.851285242772 LO= -571.687349781540 NL= 17.373015790886 EW= 196.781813876343 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8131 213 1 20 ---- TOTAL ENERGY FOR 8131 -TH ITER= -78.604975311662 edel = -0.442331D-04 : SOLVER = SUBMAT + RMM3 KI= 30.046500163123 HA= 272.657310490507 XC= -23.850886397193 LO= -571.611892158866 NL= 17.372178714424 EW= 196.781813876343 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8132 213 1 21 ---- TOTAL ENERGY FOR 8132 -TH ITER= -78.604982247873 edel = -0.693621D-05 : SOLVER = SUBMAT + RMM3 KI= 30.046369224256 HA= 272.629216874352 XC= -23.850874999166 LO= -571.583541190848 NL= 17.372033967192 EW= 196.781813876343 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8133 213 1 22 ---- TOTAL ENERGY FOR 8133 -TH ITER= -78.604981143848 edel = 0.110403D-05 : SOLVER = SUBMAT + RMM3 KI= 30.045702766868 HA= 272.600536578082 XC= -23.850614505818 LO= -571.553974082452 NL= 17.371554223130 EW= 196.781813876343 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8134 213 1 23 ---- TOTAL ENERGY FOR 8134 -TH ITER= -78.604983624858 edel = -0.248101D-05 : SOLVER = SUBMAT + RMM3 KI= 30.045407356933 HA= 272.605007172918 XC= -23.850507237847 LO= -571.558143385228 NL= 17.371438592024 EW= 196.781813876343 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8135 213 1 24 ---- TOTAL ENERGY FOR 8135 -TH ITER= -78.604984737710 edel = -0.111285D-05 : SOLVER = SUBMAT + RMM3 KI= 30.045170326396 HA= 272.613900664387 XC= -23.850415167877 LO= -571.566861913702 NL= 17.371407476743 EW= 196.781813876343 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8136 213 1 25 ---- TOTAL ENERGY FOR 8136 -TH ITER= -78.604984950164 edel = -0.212454D-06 : SOLVER = SUBMAT + RMM3 KI= 30.045204883884 HA= 272.615090914198 XC= -23.850430019940 LO= -571.568148668013 NL= 17.371484063364 EW= 196.781813876343 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8137 213 1 26 ---- TOTAL ENERGY FOR 8137 -TH ITER= -78.604984963086 edel = -0.129214D-07 : SOLVER = SUBMAT + RMM3 KI= 30.045295164188 HA= 272.624874375776 XC= -23.850463242415 LO= -571.578030511072 NL= 17.371525374094 EW= 196.781813876343 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8138 213 1 27 ---- TOTAL ENERGY FOR 8138 -TH ITER= -78.604985051520 edel = -0.884346D-07 : SOLVER = SUBMAT + RMM3 KI= 30.045266322739 HA= 272.622898384513 XC= -23.850451695461 LO= -571.576012574137 NL= 17.371500634483 EW= 196.781813876343 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8139 213 1 28 ---- TOTAL ENERGY FOR 8139 -TH ITER= -78.604985105142 edel = -0.536214D-07 : SOLVER = SUBMAT + RMM3 KI= 30.045228932677 HA= 272.620177134893 XC= -23.850437316409 LO= -571.573243478814 NL= 17.371475746168 EW= 196.781813876343 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8140 213 1 29 ---- TOTAL ENERGY FOR 8140 -TH ITER= -78.604985130717 edel = -0.255755D-07 : SOLVER = SUBMAT + RMM3 KI= 30.045235820045 HA= 272.619301457124 XC= -23.850438750656 LO= -571.572389069111 NL= 17.371491535538 EW= 196.781813876343 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8141 213 1 30 ---- TOTAL ENERGY FOR 8141 -TH ITER= -78.604985137709 edel = -0.699127D-08 : SOLVER = SUBMAT + RMM3 KI= 30.045226003426 HA= 272.618010666636 XC= -23.850435153355 LO= -571.571087237865 NL= 17.371486707108 EW= 196.781813876343 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8142 213 1 31 ---- TOTAL ENERGY FOR 8142 -TH ITER= -78.604985142511 edel = -0.480212D-08 : SOLVER = SUBMAT + RMM3 KI= 30.045228056494 HA= 272.618491943694 XC= -23.850435913378 LO= -571.571569902692 NL= 17.371486797028 EW= 196.781813876343 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8143 213 1 32 ---- TOTAL ENERGY FOR 8143 -TH ITER= -78.604985144466 edel = -0.195558D-08 : SOLVER = SUBMAT + RMM3 KI= 30.045227405011 HA= 272.618487323365 XC= -23.850435476681 LO= -571.571564768000 NL= 17.371486495496 EW= 196.781813876343 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1956D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 8143 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.320951 5.380270 12.043070 0.000066 0.000000 0.001037 0.001039 !forc 2 11 9.911056 1.793423 33.240945 -0.000066 0.000000 -0.001037 0.001039 !forc 3 2 8.441892 5.380270 10.626390 -0.000112 0.000000 0.000809 0.000816 !forc 4 12 5.790115 1.793423 34.657626 0.000112 0.000000 -0.000809 0.000816 !forc 5 3 3.828454 1.793423 9.297881 -0.000026 0.000000 0.000704 0.000704 !forc 6 13 10.403553 5.380270 35.986135 0.000026 0.000000 -0.000704 0.000704 !forc 7 4 10.517379 1.793423 9.126741 -0.000012 0.000000 0.000698 0.000698 !forc 8 14 3.714628 5.380270 36.157274 0.000012 0.000000 -0.000698 0.000698 !forc 9 5 0.064723 1.793423 6.858802 -0.000010 0.000000 0.000636 0.000636 !forc 10 15 -0.131622 5.380270 38.444870 0.000010 0.000000 -0.000636 0.000636 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 40181 newldg = 13329 Ewald sum = 0.196585640841D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 8143) >> no id subroutine name time(sec) r(%) count no(2) 1 8 m_XC_cal_potential 0.03600 17.65 3 1 2 15 m_ES_Vnonlocal_W 0.03500 17.16 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 14.22 42 3 4 11 betar_dot_Psi 0.02800 13.73 12 4 5 10 modified_gram_schmidt 0.01500 7.35 4 5 6 16 evolve_WFs_in_subspace 0.01500 7.35 2 6 7 26 m_Force_term_drv_of_flmt 0.01500 7.35 1 7 8 12 energy_eigen_values 0.00900 4.41 4 8 9 22 m_CD_softpart 0.00700 3.43 1 9 10 23 m_CD_hardpart 0.00100 0.49 1 10 Total cputime of ( 8143 )-th iteration 0.20400 / 1765.889 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8144 213 2 1 ---- TOTAL ENERGY FOR 8144 -TH ITER= -78.605009374852 edel = -0.242304D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.041967938740 HA= 272.425102459747 XC= -23.849092896605 LO= -571.179015031319 NL= 17.370387313317 EW= 196.585640841268 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 8144) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06200 23.66 6 1 2 17 decide_correction_vector 0.05600 21.37 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 16.41 54 3 4 20 prepare_Hloc_phi 0.04000 15.27 6 4 5 15 m_ES_Vnonlocal_W 0.03700 14.12 8 5 6 8 m_XC_cal_potential 0.02400 9.16 2 6 7 11 betar_dot_Psi 0.02200 8.40 10 7 8 16 evolve_WFs_in_subspace 0.01600 6.11 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01000 3.82 6 9 10 22 m_CD_softpart 0.00800 3.05 1 10 Total cputime of ( 8144 )-th iteration 0.26200 / 1766.151 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8145 213 2 2 ---- TOTAL ENERGY FOR 8145 -TH ITER= -78.605009456853 edel = -0.820007D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.041850280192 HA= 272.415584530182 XC= -23.849055623599 LO= -571.169545323390 NL= 17.370515838496 EW= 196.585640841268 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8146 213 2 3 ---- TOTAL ENERGY FOR 8146 -TH ITER= -78.605009548490 edel = -0.916370D-07 : SOLVER = SUBMAT + RMM3 KI= 30.041904465423 HA= 272.417619178089 XC= -23.849079322756 LO= -571.171655384302 NL= 17.370560673788 EW= 196.585640841268 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 8146) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03400 21.52 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03100 19.62 36 2 3 11 betar_dot_Psi 0.02200 13.92 10 3 4 8 m_XC_cal_potential 0.02200 13.92 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.49 2 5 6 10 modified_gram_schmidt 0.01200 7.59 2 6 7 22 m_CD_softpart 0.00700 4.43 1 7 8 12 energy_eigen_values 0.00600 3.80 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 8146 )-th iteration 0.15800 / 1766.569 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8147 213 2 4 ---- TOTAL ENERGY FOR 8147 -TH ITER= -78.605009615337 edel = -0.668477D-07 : SOLVER = SUBMAT + RMM3 KI= 30.041948292550 HA= 272.420099490324 XC= -23.849094664436 LO= -571.174186333252 NL= 17.370582758208 EW= 196.585640841268 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8148 213 2 5 ---- TOTAL ENERGY FOR 8148 -TH ITER= -78.605009662554 edel = -0.472170D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042022246855 HA= 272.424973743269 XC= -23.849122367934 LO= -571.179161244161 NL= 17.370637118149 EW= 196.585640841268 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8149 213 2 6 ---- TOTAL ENERGY FOR 8149 -TH ITER= -78.605009664747 edel = -0.219248D-08 : SOLVER = SUBMAT + RMM3 KI= 30.042019650817 HA= 272.424899602715 XC= -23.849120331037 LO= -571.179087482803 NL= 17.370638054293 EW= 196.585640841268 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8150 213 2 7 ---- TOTAL ENERGY FOR 8150 -TH ITER= -78.605009665034 edel = -0.287699D-09 : SOLVER = SUBMAT + RMM3 KI= 30.042021227490 HA= 272.424955682911 XC= -23.849120503213 LO= -571.179151019266 NL= 17.370644105775 EW= 196.585640841268 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.2877D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.968487265997D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 8150 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.321183 5.380270 12.046698 0.000012 0.000000 0.000968 0.000968 !forc 2 11 9.910824 1.793423 33.237317 -0.000012 0.000000 -0.000968 0.000968 !forc 3 2 8.441500 5.380270 10.629220 -0.000049 0.000000 0.000753 0.000755 !forc 4 12 5.790507 1.793423 34.654795 0.000049 0.000000 -0.000753 0.000755 !forc 5 3 3.828361 1.793423 9.300344 0.000011 0.000000 0.000733 0.000733 !forc 6 13 10.403646 5.380270 35.983671 -0.000011 0.000000 -0.000733 0.000733 !forc 7 4 10.517338 1.793423 9.129183 -0.000055 0.000000 0.000678 0.000680 !forc 8 14 3.714669 5.380270 36.154832 0.000055 0.000000 -0.000678 0.000680 !forc 9 5 0.064687 1.793423 6.861028 -0.000020 0.000000 0.000555 0.000555 !forc 10 15 -0.131586 5.380270 38.442645 0.000020 0.000000 -0.000555 0.000555 STRESS TENSOR KI 0.0042713254 0.0000000000 0.0000092535 0.0000000000 0.0043068391 0.0000000000 0.0000092535 0.0000000000 0.0043513125 STRESS TENSOR G1 -0.0004247769 -0.0000000000 -0.0000045520 -0.0000000000 -0.0004231214 -0.0000000000 -0.0000045520 -0.0000000000 -0.0004348329 STRESS TENSOR G2 0.0003010376 0.0000000000 0.0000030179 0.0000000000 0.0003009617 0.0000000000 0.0000030179 0.0000000000 0.0003070820 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014485398 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014485398 -0.0000000000 0.0000000000 -0.0000000000 -0.0014485398 STRESS TENSOR XC -0.0015722790 -0.0000000000 -0.0000015341 -0.0000000000 -0.0015706995 -0.0000000000 -0.0000015341 -0.0000000000 -0.0015762906 STRESS TENSOR LO -0.1183861766 0.0000000000 0.0010342004 0.0000000000 -0.1204090402 0.0000000000 0.0010342004 0.0000000000 0.1139566504 STRESS TENSOR HA 0.0570749565 -0.0000000000 -0.0003329859 -0.0000000000 0.0579169375 -0.0000000000 -0.0003329859 -0.0000000000 -0.0563686710 STRESS TENSOR NL 0.0052409463 -0.0000000000 -0.0000534425 -0.0000000000 0.0052478673 0.0000000000 -0.0000534425 0.0000000000 0.0052113402 STRESS TENSOR EW 0.0533615615 -0.0000000000 -0.0006557338 -0.0000000000 0.0545186201 -0.0000000000 -0.0006557338 -0.0000000000 -0.0655769440 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000096661 0.0000000000 -0.0000002425 -0.0000000000 0.0000105244 -0.0000000000 -0.0000002425 -0.0000000000 -0.0000026025 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000096661 0.0000000000 -0.0000002425 -0.0000000000 0.0000105244 -0.0000000000 -0.0000002425 -0.0000000000 -0.0000026025 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.32118266 5.38027038 12.04669836 0.3034484 0.7500000 0.2660416 !ion 2 8.44149958 5.38027038 10.62922005 0.5914587 0.7500000 0.2348782 !ion 3 3.82836141 1.79342346 9.30034425 0.2686991 0.2500000 0.2054056 !ion 4 10.51733801 1.79342346 9.12918326 0.7364787 0.2500000 0.2018304 !ion 5 0.06468669 1.79342346 6.86102812 0.0052325 0.2500000 0.1514476 !ion 6 7.01879203 1.79342346 6.18545931 0.4915019 0.2500000 0.1367466 !ion 7 -0.00012831 5.38027038 4.20149629 0.0004249 0.7500000 0.0927409 !ion 8 7.16416586 5.38027038 3.59994507 0.5014017 0.7500000 0.0796801 !ion 9 3.38752932 5.38027038 1.30031531 0.2370431 0.7500000 0.0288051 !ion 10 10.92398875 5.38027038 1.28641067 0.7641081 0.7500000 0.0287268 !ion 11 9.91082432 1.79342346 33.23731685 0.6965516 0.2500000 0.7339584 !ion 12 5.79050741 1.79342346 34.65479516 0.4085413 0.2500000 0.7651218 !ion 13 10.40364558 5.38027038 35.98367096 0.7313009 0.7500000 0.7945944 !ion 14 3.71466898 5.38027038 36.15483195 0.2635213 0.7500000 0.7981696 !ion 15 -0.13158596 5.38027038 38.44264452 -0.0052325 0.7500000 0.8485524 !ion 16 7.21321496 5.38027038 39.09855590 0.5084981 0.7500000 0.8632534 !ion 17 -0.06677097 1.79342346 41.10217635 -0.0004249 0.2500000 0.9072591 !ion 18 7.06784112 1.79342346 41.68407014 0.4985983 0.2500000 0.9203199 !ion 19 10.84447767 1.79342346 43.98369990 0.7629569 0.2500000 0.9711949 !ion 20 3.30801824 1.79342346 43.99760454 0.2358919 0.2500000 0.9712732 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05737344 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.008758 0.019985 0.026937 0.074229 0.085517 0.101918 ik = 2 0.032817 0.045928 0.052579 0.102589 0.104035 0.133449 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.03200 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 36 3 4 11 betar_dot_Psi 0.02300 10 4 5 16 evolve_WFs_in_subspace 0.01600 2 5 6 26 m_Force_term_drv_of_flmt 0.01500 1 6 7 10 modified_gram_schmidt 0.01300 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00600 2 9 10 28 m_Force_term_Elocal_and_Epc 0.00100 1 10 11 30 m_CD_wd_chgq 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303448 0.750000 0.266042 4.3212 5.3803 12.0467 1 1 1 !** 2 0.591459 0.750000 0.234878 8.4415 5.3803 10.6292 1 1 1 !** 3 0.268699 0.250000 0.205406 3.8284 1.7934 9.3003 1 1 1 !** 4 0.736479 0.250000 0.201830 10.5173 1.7934 9.1292 1 1 1 !** 5 0.005232 0.250000 0.151448 0.0647 1.7934 6.8610 1 1 1 !** 6 0.491502 0.250000 0.136747 7.0188 1.7934 6.1855 1 1 1 !** 7 0.000425 0.750000 0.092741 -0.0001 5.3803 4.2015 1 1 1 !** 8 0.501402 0.750000 0.079680 7.1642 5.3803 3.5999 1 1 1 !** 9 0.237043 0.750000 0.028805 3.3875 5.3803 1.3003 1 1 1 !** 10 0.764108 0.750000 0.028727 10.9240 5.3803 1.2864 1 1 1 !** 11 0.696552 0.250000 0.733958 9.9108 1.7934 33.2373 1 1 1 !** 12 0.408541 0.250000 0.765122 5.7905 1.7934 34.6548 1 1 1 !** 13 0.731301 0.750000 0.794594 10.4036 5.3803 35.9837 1 1 1 !** 14 0.263521 0.750000 0.798170 3.7147 5.3803 36.1548 1 1 1 !** 15 -0.005232 0.750000 0.848552 -0.1316 5.3803 38.4426 1 1 1 !** 16 0.508498 0.750000 0.863253 7.2132 5.3803 39.0986 1 1 1 !** 17 -0.000425 0.250000 0.907259 -0.0668 1.7934 41.1022 1 1 1 !** 18 0.498598 0.250000 0.920320 7.0678 1.7934 41.6841 1 1 1 !** 19 0.762957 0.250000 0.971195 10.8445 1.7934 43.9837 1 1 1 !** 20 0.235892 0.250000 0.971273 3.3080 1.7934 43.9976 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2989062612 -0.0000000000 -0.0196574304 b_vector -0.0000000000 7.1736938427 -0.0000000000 c_vector -0.0668992757 0.0000000000 45.3036726399 -- stress tensor obtained from iteration_unit_cell 213 -- -0.0000096661 0.0000000000 -0.0000002425 -0.0000000000 0.0000105244 -0.0000000000 -0.0000002425 -0.0000000000 -0.0000026025 -- current cps and pos -- 4.3211826613 5.3802703820 12.0466983568 0.3034484299 0.7500000000 0.2660416401 8.4414995777 5.3802703820 10.6292200485 0.5914587177 0.7500000000 0.2348782336 3.8283614053 1.7934234607 9.3003442534 0.2686990752 0.2500000000 0.2054055586 10.5173380101 1.7934234607 9.1291832592 0.7364787298 0.2500000000 0.2018304479 0.0646866877 1.7934234607 6.8610281171 0.0052324576 0.2500000000 0.1514475665 7.0187920283 1.7934234607 6.1854593078 0.4915019474 0.2500000000 0.1367465508 -0.0001283087 5.3802703820 4.2014962927 0.0004249271 0.7500000000 0.0927409281 7.1641658649 5.3802703820 3.5999450733 0.5014017349 0.7500000000 0.0796801039 3.3875293189 5.3802703820 1.3003153087 0.2370430503 0.7500000000 0.0288050591 10.9239887463 5.3802703820 1.2864106704 0.7641081318 0.7500000000 0.0287268338 9.9108243242 1.7934234607 33.2373168527 0.6965515701 0.2500000000 0.7339583599 5.7905074078 1.7934234607 34.6547951610 0.4085412823 0.2500000000 0.7651217664 10.4036455802 5.3802703820 35.9836709561 0.7313009248 0.7500000000 0.7945944414 3.7146689754 5.3802703820 36.1548319503 0.2635212702 0.7500000000 0.7981695521 -0.1315859634 5.3802703820 38.4426445228 -0.0052324576 0.7500000000 0.8485524335 7.2132149572 5.3802703820 39.0985559017 0.5084980526 0.7500000000 0.8632534492 -0.0667709670 1.7934234607 41.1021763472 -0.0004249271 0.2500000000 0.9072590719 7.0678411205 1.7934234607 41.6840701361 0.4985982651 0.2500000000 0.9203198961 10.8444776665 1.7934234607 43.9836999008 0.7629569497 0.2500000000 0.9711949409 3.3080182392 1.7934234607 43.9976045390 0.2358918682 0.2500000000 0.9712731662 -- max. stress : 0.0000105244 -- -- force acting on the unit cell -- a_vector -0.0001382093 -0.0000000000 -0.0000034166 b_vector 0.0000000000 0.0000754989 0.0000000000 c_vector -0.0000103403 0.0000000000 -0.0001178856 !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0010706465 -0.0000000000 0.0000991928 b_vector -0.0000000000 -0.0005325061 0.0000000000 c_vector 0.0002966584 -0.0000000000 -0.0091742206 max: 0.0091742206 -- new lattice -- a_vector 14.2999769077 -0.0000000000 -0.0195582377 b_vector -0.0000000000 7.1731613365 -0.0000000000 c_vector -0.0666026173 0.0000000000 45.2944984193 -- new cps and pos -- 4.3215864708 5.3798710024 12.0442877320 0.3034484299 0.7500000000 0.2660416401 8.4422024995 5.3798710024 10.6271238922 0.5914587177 0.7500000000 0.2348782336 3.8287100223 1.7932903341 9.2984864705 0.2686990752 0.2500000000 0.2054055586 10.5181863932 1.7932903341 9.1274046755 0.7364787298 0.2500000000 0.2018304479 0.0647372180 1.7932903341 6.8596392227 0.0052324576 0.2500000000 0.1514475665 7.0193588201 1.7932903341 6.1842535182 0.4915019474 0.2500000000 0.1367465508 -0.0001003414 5.3798710024 4.2006455092 0.0004249271 0.7500000000 0.0927409281 7.1647263267 5.3798710024 3.5992638059 0.5014017349 0.7500000000 0.0796801039 3.3877916535 5.3798710024 1.3000745577 0.2370430503 0.7500000000 0.0288050591 10.9248153581 5.3798710024 1.2862229181 0.7641081318 0.7500000000 0.0287268338 9.9117878196 1.7932903341 33.2306524497 0.6965515701 0.2500000000 0.7339583599 5.7911717909 1.7932903341 34.6478162895 0.4085412823 0.2500000000 0.7651217664 10.4046642681 5.3798710024 35.9764537112 0.7313009248 0.7500000000 0.7945944414 3.7151878972 5.3798710024 36.1475355061 0.2635212702 0.7500000000 0.7981695521 -0.1313398353 5.3798710024 38.4348591966 -0.0052324576 0.7500000000 0.8485524335 7.2140154703 5.3798710024 39.0906866634 0.5084980526 0.7500000000 0.8632534492 -0.0665022759 1.7932903341 41.0938529102 -0.0004249271 0.2500000000 0.9072590719 7.0686479637 1.7932903341 41.6756763758 0.4985982651 0.2500000000 0.9203198961 10.8455826369 1.7932903341 43.9748656240 0.7629569497 0.2500000000 0.9711949409 3.3085589324 1.7932903341 43.9887172636 0.2358918682 0.2500000000 0.9712731662 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4394 0.0000 0.0002 14.3000 -0.0000 -0.0666 0.0000 0.8759 0.0000 -0.0000 7.1732 0.0000 0.0006 -0.0000 0.1387 -0.0196 -0.0000 45.2945 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.29999 a2= 7.17316 a3= 45.29455 a.u. a = 90.00000 b = 90.16261 g = 90.00000 deg. axis angle 19.39427 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4394 0.0000 0.0002 14.3000 -0.0000 -0.0666 0.0000 0.8759 0.0000 -0.0000 7.1732 0.0000 0.0006 -0.0000 0.1387 -0.0196 -0.0000 45.2945 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.321586471 5.379871002 12.044287732 0.000000000 2 8.442202499 5.379871002 10.627123892 0.000000000 3 3.828710022 1.793290334 9.298486470 0.000000000 4 10.518186393 1.793290334 9.127404676 0.000000000 5 0.064737218 1.793290334 6.859639223 0.000000000 6 7.019358820 1.793290334 6.184253518 0.000000000 7 -0.000100341 5.379871002 4.200645509 0.000000000 8 7.164726327 5.379871002 3.599263806 0.000000000 9 3.387791654 5.379871002 1.300074558 0.000000000 10 10.924815358 5.379871002 1.286222918 0.000000000 11 9.911787820 1.793290334 33.230652450 0.000000000 12 5.791171791 1.793290334 34.647816289 0.000000000 13 10.404664268 5.379871002 35.976453711 0.000000000 14 3.715187897 5.379871002 36.147535506 0.000000000 15 -0.131339835 5.379871002 38.434859197 0.000000000 16 7.214015470 5.379871002 39.090686663 0.000000000 17 -0.066502276 1.793290334 41.093852910 0.000000000 18 7.068647964 1.793290334 41.675676376 0.000000000 19 10.845582637 1.793290334 43.974865624 0.000000000 20 3.308558932 1.793290334 43.988717264 0.000000000 === Symmetrized internal coordinates === 1 0.303448430 0.750000000 0.266041640 2 0.591458718 0.750000000 0.234878234 3 0.268699075 0.250000000 0.205405559 4 0.736478730 0.250000000 0.201830448 5 0.005232458 0.250000000 0.151447566 6 0.491501947 0.250000000 0.136746551 7 0.000424927 0.750000000 0.092740928 8 0.501401735 0.750000000 0.079680104 9 0.237043050 0.750000000 0.028805059 10 0.764108132 0.750000000 0.028726834 11 0.696551570 0.250000000 0.733958360 12 0.408541282 0.250000000 0.765121766 13 0.731300925 0.750000000 0.794594441 14 0.263521270 0.750000000 0.798169552 15 -0.005232458 0.750000000 0.848552434 16 0.508498053 0.750000000 0.863253449 17 -0.000424927 0.250000000 0.907259072 18 0.498598265 0.250000000 0.920319896 19 0.762956950 0.250000000 0.971194941 20 0.235891868 0.250000000 0.971273166 === Lattice parameters === a ,b ,c = 14.29999028 7.17316134 45.29454739 Bohr alpha,beta,gamma = 90.00000000 90.16261369 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 3.5866 0.0000 1.0000 0.0000 0.5000 -0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 3.5866 -0.0000 -1.0000 -0.0000 0.5000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 58 KNXP,KNYP,KNZP = 19 10 58 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 58 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5039 40159 40159 !pwBS kgp_reduced = 40159 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40159 !kgp = 40159 !kgp_reduced = 40159 !|| ista_kngp, iend_kngp = 1, 2008, mp_kngp = 2008, kngp = 40159 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 782 n_rGpv = 19 10 58 mmdim = 38 20 116 !pwBS: g_list size = 38 20 116 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 145766656 178496832 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 178258560 190342016 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1098 -0.3285 0.0692 -0.2500 -0.3750 0.5000 0.5000 2 -0.1098 -0.1095 0.0692 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5048 5048 6217 !# JJT(=sum(iba)) = 10040 MEAN GRV = 3.99990118 !# pwbs kg_gamma = 0 ! iba( 1) = 4992, nbase( 4992, 1) = 6217 ! iba( 2) = 5048, nbase( 5048, 2) = 5699 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2008, mp_kgpm = 2008, kgpm = 40159 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4992 <> !|| ik = 2 iba( 2) = 5048 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002055035184 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2055035184D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40159 newldg = 13325 Ewald sum = 0.196524210546D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 14 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.85100 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 13 m_ES_WF_in_Rspace(1) 0.03400 42 3 4 15 m_ES_Vnonlocal_W 0.03200 8 4 5 11 betar_dot_Psi 0.02900 12 5 6 2 m_PP_vanderbilt_type 0.01900 2 6 7 10 modified_gram_schmidt 0.01600 4 7 8 16 evolve_WFs_in_subspace 0.01600 2 8 9 26 m_Force_term_drv_of_flmt 0.01500 1 9 10 4 m_PP_local_part 0.01300 1 10 11 12 energy_eigen_values 0.01200 4 11 12 22 m_CD_softpart 0.00700 1 12 13 28 m_Force_term_Elocal_and_Epc 0.00100 1 13 14 30 m_CD_wd_chgq 0.00100 1 14 <> ---- iteration(total, unitcell, ionic, elelctronic) = 8151 214 1 1 ---- TOTAL ENERGY FOR 8151 -TH ITER= -48.757431341318 edel = 0.298476D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.303401421146 HA= 206.605201545798 XC= -21.920112856340 LO= -498.807505252347 NL= 17.537373253978 EW= 196.524210546448 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 962, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 8151) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.39 6 1 2 17 decide_correction_vector 0.05400 20.85 6 2 3 15 m_ES_Vnonlocal_W 0.04200 16.22 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04100 15.83 54 4 5 20 prepare_Hloc_phi 0.03900 15.06 6 5 6 11 betar_dot_Psi 0.03000 11.58 10 6 7 8 m_XC_cal_potential 0.02400 9.27 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.02 2 8 9 22 m_CD_softpart 0.00700 2.70 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.32 6 10 Total cputime of ( 8151 )-th iteration 0.25900 / 1768.520 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8152 214 1 2 ---- TOTAL ENERGY FOR 8152 -TH ITER= -76.004607701981 edel = -0.272472D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.816820231890 HA= 290.927540728211 XC= -24.271721302840 LO= -592.739282085867 NL= 20.737824180177 EW= 196.524210546448 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 43, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8153 214 1 3 ---- TOTAL ENERGY FOR 8153 -TH ITER= -77.740646838958 edel = -0.173604D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.713652890861 HA= 289.521244891844 XC= -24.397680367310 LO= -590.778839666973 NL= 19.676764866173 EW= 196.524210546448 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8154 214 1 4 ---- TOTAL ENERGY FOR 8154 -TH ITER= -78.182110035869 edel = -0.441463D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.224720254137 HA= 286.691595561367 XC= -24.278893102784 LO= -587.247897229248 NL= 18.904153934210 EW= 196.524210546448 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8155 214 1 5 ---- TOTAL ENERGY FOR 8155 -TH ITER= -78.429664818220 edel = -0.247555D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.345190820658 HA= 282.598422662148 XC= -23.966196583353 LO= -581.589106832654 NL= 17.657814568534 EW= 196.524210546448 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 8155) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06600 24.72 6 1 2 17 decide_correction_vector 0.05600 20.97 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 15.73 54 3 4 15 m_ES_Vnonlocal_W 0.04200 15.73 8 4 5 20 prepare_Hloc_phi 0.03800 14.23 6 5 6 11 betar_dot_Psi 0.02900 10.86 10 6 7 8 m_XC_cal_potential 0.02400 8.99 2 7 8 16 evolve_WFs_in_subspace 0.01300 4.87 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00800 3.00 6 9 10 22 m_CD_softpart 0.00700 2.62 1 10 Total cputime of ( 8155 )-th iteration 0.26700 / 1769.568 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8156 214 1 6 ---- TOTAL ENERGY FOR 8156 -TH ITER= -78.461333989225 edel = -0.316692D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.334815498248 HA= 281.889683603309 XC= -23.960370005871 LO= -580.854996838292 NL= 17.605323206934 EW= 196.524210546448 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8157 214 1 7 ---- TOTAL ENERGY FOR 8157 -TH ITER= -78.522574301776 edel = -0.612403D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.306552987690 HA= 279.655536164532 XC= -23.950719669176 LO= -578.544634090751 NL= 17.486479759482 EW= 196.524210546448 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8158 214 1 8 ---- TOTAL ENERGY FOR 8158 -TH ITER= -78.542873371176 edel = -0.202991D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.249549453463 HA= 278.729105457812 XC= -23.929994492579 LO= -577.553589872014 NL= 17.437845535695 EW= 196.524210546448 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 29, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8159 214 1 9 ---- TOTAL ENERGY FOR 8159 -TH ITER= -78.585230973311 edel = -0.423576D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.156688134295 HA= 275.802894073005 XC= -23.894976345150 LO= -574.592926638999 NL= 17.418879257090 EW= 196.524210546448 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 869, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8160 214 1 10 ---- TOTAL ENERGY FOR 8160 -TH ITER= -78.593853547167 edel = -0.862257D-02 : SOLVER = SUBMAT + PKOSUGI KI= 30.125208866821 HA= 274.730079212801 XC= -23.883738842978 LO= -573.491107706389 NL= 17.401494376130 EW= 196.524210546448 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3233, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8161 214 1 11 ---- TOTAL ENERGY FOR 8161 -TH ITER= -78.599600454206 edel = -0.574691D-02 : SOLVER = SUBMAT + RMM3 KI= 30.112099853090 HA= 274.032172179309 XC= -23.877029271220 LO= -572.789133996347 NL= 17.398080234514 EW= 196.524210546448 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3186, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 8161) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.62 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02900 18.13 36 2 3 11 betar_dot_Psi 0.02700 16.88 10 3 4 8 m_XC_cal_potential 0.02400 15.00 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.12 2 5 6 22 m_CD_softpart 0.00700 4.38 1 6 7 12 energy_eigen_values 0.00600 3.75 2 7 8 10 modified_gram_schmidt 0.00400 2.50 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 8161 )-th iteration 0.16000 / 1771.028 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8162 214 1 12 ---- TOTAL ENERGY FOR 8162 -TH ITER= -78.601696889316 edel = -0.209644D-02 : SOLVER = SUBMAT + RMM3 KI= 30.105616205273 HA= 273.612161478617 XC= -23.874390644607 LO= -572.370641187419 NL= 17.401346712371 EW= 196.524210546448 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3755, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8163 214 1 13 ---- TOTAL ENERGY FOR 8163 -TH ITER= -78.603857771056 edel = -0.216088D-02 : SOLVER = SUBMAT + RMM3 KI= 30.083707927605 HA= 273.001791801204 XC= -23.864605483896 LO= -571.747934986042 NL= 17.398972423625 EW= 196.524210546448 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4216, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8164 214 1 14 ---- TOTAL ENERGY FOR 8164 -TH ITER= -78.604585842496 edel = -0.728071D-03 : SOLVER = SUBMAT + RMM3 KI= 30.068256244078 HA= 272.649084793469 XC= -23.858571478828 LO= -571.369574422604 NL= 17.382008474942 EW= 196.524210546448 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1978, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8165 214 1 15 ---- TOTAL ENERGY FOR 8165 -TH ITER= -78.604569464555 edel = 0.163779D-04 : SOLVER = SUBMAT + RMM3 KI= 30.062981258892 HA= 272.827113878433 XC= -23.856753188802 LO= -571.541963256311 NL= 17.379841296786 EW= 196.524210546448 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1833, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8166 214 1 16 ---- TOTAL ENERGY FOR 8166 -TH ITER= -78.604883272148 edel = -0.313808D-03 : SOLVER = SUBMAT + RMM3 KI= 30.050345450922 HA= 272.518729437672 XC= -23.852150263547 LO= -571.219093623917 NL= 17.373075180274 EW= 196.524210546448 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8167 214 1 17 ---- TOTAL ENERGY FOR 8167 -TH ITER= -78.604961665079 edel = -0.783929D-04 : SOLVER = SUBMAT + RMM3 KI= 30.044913462184 HA= 272.391035519400 XC= -23.850404390676 LO= -571.083314222892 NL= 17.368597420455 EW= 196.524210546448 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8168 214 1 18 ---- TOTAL ENERGY FOR 8168 -TH ITER= -78.604974725699 edel = -0.130606D-04 : SOLVER = SUBMAT + RMM3 KI= 30.043292227407 HA= 272.352871231006 XC= -23.849832802051 LO= -571.044602395131 NL= 17.369086466623 EW= 196.524210546448 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8169 214 1 19 ---- TOTAL ENERGY FOR 8169 -TH ITER= -78.604982563403 edel = -0.783770D-05 : SOLVER = SUBMAT + RMM3 KI= 30.044230248130 HA= 272.343123339761 XC= -23.850058276087 LO= -571.037732333107 NL= 17.371243911452 EW= 196.524210546448 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8170 214 1 20 ---- TOTAL ENERGY FOR 8170 -TH ITER= -78.604983290858 edel = -0.727455D-06 : SOLVER = SUBMAT + RMM3 KI= 30.043980603483 HA= 272.334376564914 XC= -23.849957302940 LO= -571.028596148768 NL= 17.371002446005 EW= 196.524210546448 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8171 214 1 21 ---- TOTAL ENERGY FOR 8171 -TH ITER= -78.604986783699 edel = -0.349284D-05 : SOLVER = SUBMAT + RMM3 KI= 30.044469243112 HA= 272.357161158782 XC= -23.850135920646 LO= -571.051904040754 NL= 17.371212229360 EW= 196.524210546448 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8172 214 1 22 ---- TOTAL ENERGY FOR 8172 -TH ITER= -78.604987447889 edel = -0.664190D-06 : SOLVER = SUBMAT + RMM3 KI= 30.044637174114 HA= 272.365094368573 XC= -23.850186488460 LO= -571.060054706811 NL= 17.371311658248 EW= 196.524210546448 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8173 214 1 23 ---- TOTAL ENERGY FOR 8173 -TH ITER= -78.604987755721 edel = -0.307832D-06 : SOLVER = SUBMAT + RMM3 KI= 30.044538731095 HA= 272.369195118463 XC= -23.850152579797 LO= -571.064035212588 NL= 17.371255640657 EW= 196.524210546448 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8174 214 1 24 ---- TOTAL ENERGY FOR 8174 -TH ITER= -78.604987874396 edel = -0.118676D-06 : SOLVER = SUBMAT + RMM3 KI= 30.044467714938 HA= 272.368154481126 XC= -23.850128593215 LO= -571.062922054765 NL= 17.371230031073 EW= 196.524210546448 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8175 214 1 25 ---- TOTAL ENERGY FOR 8175 -TH ITER= -78.604987953233 edel = -0.788365D-07 : SOLVER = SUBMAT + RMM3 KI= 30.044373371000 HA= 272.365412396570 XC= -23.850092116459 LO= -571.060083092319 NL= 17.371190941528 EW= 196.524210546448 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8176 214 1 26 ---- TOTAL ENERGY FOR 8176 -TH ITER= -78.604987986958 edel = -0.337250D-07 : SOLVER = SUBMAT + RMM3 KI= 30.044390184723 HA= 272.366691070875 XC= -23.850099224788 LO= -571.061396519191 NL= 17.371215954974 EW= 196.524210546448 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8177 214 1 27 ---- TOTAL ENERGY FOR 8177 -TH ITER= -78.604988010062 edel = -0.231043D-07 : SOLVER = SUBMAT + RMM3 KI= 30.044367948565 HA= 272.365471516057 XC= -23.850090436812 LO= -571.060162225451 NL= 17.371214641131 EW= 196.524210546448 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8178 214 1 28 ---- TOTAL ENERGY FOR 8178 -TH ITER= -78.604988021851 edel = -0.117883D-07 : SOLVER = SUBMAT + RMM3 KI= 30.044353265548 HA= 272.364793324844 XC= -23.850084866324 LO= -571.059468231122 NL= 17.371207938755 EW= 196.524210546448 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8179 214 1 29 ---- TOTAL ENERGY FOR 8179 -TH ITER= -78.604988029320 edel = -0.746958D-08 : SOLVER = SUBMAT + RMM3 KI= 30.044365935860 HA= 272.365195626615 XC= -23.850089755330 LO= -571.059888774043 NL= 17.371218391130 EW= 196.524210546448 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8180 214 1 30 ---- TOTAL ENERGY FOR 8180 -TH ITER= -78.604988032226 edel = -0.290596D-08 : SOLVER = SUBMAT + RMM3 KI= 30.044366641327 HA= 272.365188739982 XC= -23.850090106007 LO= -571.059883131697 NL= 17.371219277721 EW= 196.524210546448 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8181 214 1 31 ---- TOTAL ENERGY FOR 8181 -TH ITER= -78.604988033947 edel = -0.172061D-08 : SOLVER = SUBMAT + RMM3 KI= 30.044360501596 HA= 272.365067065165 XC= -23.850087893124 LO= -571.059755375887 NL= 17.371217121855 EW= 196.524210546448 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1721D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.101123537877D-02 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 8181 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.321586 5.379871 12.044288 0.000046 0.000000 0.001010 0.001011 !forc 2 11 9.911788 1.793290 33.230652 -0.000046 0.000000 -0.001010 0.001011 !forc 3 2 8.442202 5.379871 10.627124 -0.000090 0.000000 0.000787 0.000792 !forc 4 12 5.791172 1.793290 34.647816 0.000090 0.000000 -0.000787 0.000792 !forc 5 3 3.828710 1.793290 9.298486 -0.000009 0.000000 0.000722 0.000722 !forc 6 13 10.404664 5.379871 35.976454 0.000009 0.000000 -0.000722 0.000722 !forc 7 4 10.518186 1.793290 9.127405 -0.000039 0.000000 0.000696 0.000697 !forc 8 14 3.715188 5.379871 36.147536 0.000039 0.000000 -0.000696 0.000697 !forc 9 5 0.064737 1.793290 6.859639 -0.000014 0.000000 0.000598 0.000598 !forc 10 15 -0.131340 5.379871 38.434859 0.000014 0.000000 -0.000598 0.000598 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 40159 newldg = 13325 Ewald sum = 0.196330643124D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 8181) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03800 18.36 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03400 16.43 42 2 3 8 m_XC_cal_potential 0.03400 16.43 3 3 4 11 betar_dot_Psi 0.03400 16.43 12 4 5 26 m_Force_term_drv_of_flmt 0.01500 7.25 1 5 6 16 evolve_WFs_in_subspace 0.01300 6.28 2 6 7 10 modified_gram_schmidt 0.01000 4.83 4 7 8 12 energy_eigen_values 0.01000 4.83 4 8 9 22 m_CD_softpart 0.00800 3.86 1 9 10 25 m_CD_mix_pulay 0.00200 0.97 1 10 Total cputime of ( 8181 )-th iteration 0.20700 / 1774.293 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8182 214 2 1 ---- TOTAL ENERGY FOR 8182 -TH ITER= -78.605011561506 edel = -0.235276D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.041196049091 HA= 272.174681377557 XC= -23.848783330865 LO= -570.672907994216 NL= 17.370159212693 EW= 196.330643124235 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 8182) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.07200 25.99 6 1 2 17 decide_correction_vector 0.06000 21.66 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 15.88 54 3 4 15 m_ES_Vnonlocal_W 0.04100 14.80 8 4 5 20 prepare_Hloc_phi 0.03800 13.72 6 5 6 11 betar_dot_Psi 0.03000 10.83 10 6 7 8 m_XC_cal_potential 0.02300 8.30 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.05 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.33 6 9 10 22 m_CD_softpart 0.00800 2.89 1 10 Total cputime of ( 8182 )-th iteration 0.27700 / 1774.570 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8183 214 2 2 ---- TOTAL ENERGY FOR 8183 -TH ITER= -78.605011641828 edel = -0.803226D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.041081970999 HA= 272.165423394315 XC= -23.848746726590 LO= -570.663691956785 NL= 17.370278551998 EW= 196.330643124235 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 8183) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.31 6 1 2 17 decide_correction_vector 0.05600 21.54 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04100 15.77 54 3 4 15 m_ES_Vnonlocal_W 0.04100 15.77 8 4 5 20 prepare_Hloc_phi 0.03900 15.00 6 5 6 11 betar_dot_Psi 0.02900 11.15 10 6 7 8 m_XC_cal_potential 0.02400 9.23 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.00 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00900 3.46 6 9 10 22 m_CD_softpart 0.00800 3.08 1 10 Total cputime of ( 8183 )-th iteration 0.26000 / 1774.830 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8184 214 2 3 ---- TOTAL ENERGY FOR 8184 -TH ITER= -78.605011721077 edel = -0.792482D-07 : SOLVER = SUBMAT + RMM3 KI= 30.041135103293 HA= 272.167369162241 XC= -23.848769881987 LO= -570.665709103664 NL= 17.370319874807 EW= 196.330643124235 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 8 Subroutines ( 8184) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.00 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03100 19.38 36 2 3 11 betar_dot_Psi 0.02800 17.50 10 3 4 8 m_XC_cal_potential 0.02400 15.00 2 4 5 16 evolve_WFs_in_subspace 0.01200 7.50 2 5 6 22 m_CD_softpart 0.00800 5.00 1 6 7 12 energy_eigen_values 0.00600 3.75 2 7 8 10 modified_gram_schmidt 0.00400 2.50 2 8 Total cputime of ( 8184 )-th iteration 0.16000 / 1774.990 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8185 214 2 4 ---- TOTAL ENERGY FOR 8185 -TH ITER= -78.605011791584 edel = -0.705069D-07 : SOLVER = SUBMAT + RMM3 KI= 30.041178522948 HA= 272.169811710010 XC= -23.848785014602 LO= -570.668201678297 NL= 17.370341544122 EW= 196.330643124235 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8186 214 2 5 ---- TOTAL ENERGY FOR 8186 -TH ITER= -78.605011828062 edel = -0.364789D-07 : SOLVER = SUBMAT + RMM3 KI= 30.041252333372 HA= 272.174544403846 XC= -23.848812483235 LO= -570.673034231218 NL= 17.370395024938 EW= 196.330643124235 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8187 214 2 6 ---- TOTAL ENERGY FOR 8187 -TH ITER= -78.605011830083 edel = -0.202095D-08 : SOLVER = SUBMAT + RMM3 KI= 30.041250086027 HA= 272.174506964152 XC= -23.848810600398 LO= -570.672996558459 NL= 17.370395154360 EW= 196.330643124235 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8188 214 2 7 ---- TOTAL ENERGY FOR 8188 -TH ITER= -78.605011830346 edel = -0.262162D-09 : SOLVER = SUBMAT + RMM3 KI= 30.041251897633 HA= 272.174557553134 XC= -23.848810853264 LO= -570.673054387296 NL= 17.370400835213 EW= 196.330643124235 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.2622D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.951681591452D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 8188 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.321748 5.379871 12.047823 0.000003 0.000000 0.000952 0.000952 !forc 2 11 9.911626 1.793290 33.227117 -0.000003 0.000000 -0.000952 0.000952 !forc 3 2 8.441889 5.379871 10.629880 -0.000045 0.000000 0.000745 0.000746 !forc 4 12 5.791485 1.793290 34.645060 0.000045 0.000000 -0.000745 0.000746 !forc 5 3 3.828679 1.793290 9.301013 0.000013 0.000000 0.000731 0.000731 !forc 6 13 10.404695 5.379871 35.973927 -0.000013 0.000000 -0.000731 0.000731 !forc 7 4 10.518050 1.793290 9.129841 -0.000054 0.000000 0.000663 0.000666 !forc 8 14 3.715324 5.379871 36.145100 0.000054 0.000000 -0.000663 0.000666 !forc 9 5 0.064689 1.793290 6.861731 -0.000023 0.000000 0.000547 0.000547 !forc 10 15 -0.131292 5.379871 38.432767 0.000023 0.000000 -0.000547 0.000547 STRESS TENSOR KI 0.0042719266 0.0000000000 0.0000092527 0.0000000000 0.0043078443 0.0000000000 0.0000092527 0.0000000000 0.0043519852 STRESS TENSOR G1 -0.0004248670 -0.0000000000 -0.0000045534 -0.0000000000 -0.0004232111 0.0000000000 -0.0000045534 0.0000000000 -0.0004349168 STRESS TENSOR G2 0.0003011001 0.0000000000 0.0000030188 0.0000000000 0.0003010241 -0.0000000000 0.0000030188 -0.0000000000 0.0003071399 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014488102 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014488102 0.0000000000 0.0000000000 0.0000000000 -0.0014488102 STRESS TENSOR XC -0.0015725771 -0.0000000000 -0.0000015346 -0.0000000000 -0.0015709971 0.0000000000 -0.0000015346 0.0000000000 -0.0015765871 STRESS TENSOR LO -0.1182996950 -0.0000000000 0.0010327250 -0.0000000000 -0.1203243493 0.0000000000 0.0010327250 0.0000000000 0.1138691552 STRESS TENSOR HA 0.0570320385 0.0000000000 -0.0003321921 0.0000000000 0.0578748287 -0.0000000000 -0.0003321921 -0.0000000000 -0.0563256151 STRESS TENSOR NL 0.0052419217 0.0000000000 -0.0000534773 0.0000000000 0.0052487537 0.0000000000 -0.0000534773 0.0000000000 0.0052124047 STRESS TENSOR EW 0.0533164860 0.0000000000 -0.0006550236 0.0000000000 0.0544745240 -0.0000000000 -0.0006550236 -0.0000000000 -0.0655341159 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000098994 0.0000000000 -0.0000002501 0.0000000000 0.0000106043 0.0000000000 -0.0000002501 0.0000000000 -0.0000027730 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000098994 0.0000000000 -0.0000002501 0.0000000000 0.0000106043 0.0000000000 -0.0000002501 0.0000000000 -0.0000027730 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.32174846 5.37987100 12.04782335 0.3034601 0.7500000 0.2661197 !ion 2 8.44188912 5.37987100 10.62987975 0.5914371 0.7500000 0.2349391 !ion 3 3.82867928 1.79329033 9.30101270 0.2686972 0.2500000 0.2054613 !ion 4 10.51805012 1.79329033 9.12984065 0.7364695 0.2500000 0.2018842 !ion 5 0.06468893 1.79329033 6.86173106 0.0052293 0.2500000 0.1514937 !ion 6 7.01929523 1.79329033 6.18605629 0.4914977 0.2500000 0.1367864 !ion 7 -0.00018463 5.37987100 4.20174971 0.0004191 0.7500000 0.0927653 !ion 8 7.16472225 5.37987100 3.60009445 0.5014015 0.7500000 0.0796984 !ion 9 3.38782814 5.37987100 1.30060318 0.2370457 0.7500000 0.0288167 !ion 10 10.92481840 5.37987100 1.28665065 0.7641084 0.7500000 0.0287363 !ion 11 9.91162583 1.79329033 33.22711683 0.6965399 0.2500000 0.7338803 !ion 12 5.79148517 1.79329033 34.64506044 0.4085629 0.2500000 0.7650609 !ion 13 10.40469501 5.37987100 35.97392748 0.7313028 0.7500000 0.7945387 !ion 14 3.71532417 5.37987100 36.14509953 0.2635305 0.7500000 0.7981158 !ion 15 -0.13129155 5.37987100 38.43276736 -0.0052293 0.7500000 0.8485063 !ion 16 7.21407906 5.37987100 39.08888389 0.5085023 0.7500000 0.8632136 !ion 17 -0.06641798 1.79329033 41.09274871 -0.0004191 0.2500000 0.9072347 !ion 18 7.06865204 1.79329033 41.67484574 0.4985985 0.2500000 0.9203016 !ion 19 10.84554615 1.79329033 43.97433700 0.7629543 0.2500000 0.9711833 !ion 20 3.30855589 1.79329033 43.98828953 0.2358916 0.2500000 0.9712637 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05924538 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.008805 0.020028 0.026977 0.074282 0.085567 0.101964 ik = 2 0.032862 0.045970 0.052622 0.102652 0.104102 0.133498 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 9 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.04000 8 2 3 11 betar_dot_Psi 0.03000 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02500 36 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01300 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00500 2 8 9 10 modified_gram_schmidt 0.00400 2 9 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303460 0.750000 0.266120 4.3217 5.3799 12.0478 1 1 1 !** 2 0.591437 0.750000 0.234939 8.4419 5.3799 10.6299 1 1 1 !** 3 0.268697 0.250000 0.205461 3.8287 1.7933 9.3010 1 1 1 !** 4 0.736469 0.250000 0.201884 10.5181 1.7933 9.1298 1 1 1 !** 5 0.005229 0.250000 0.151494 0.0647 1.7933 6.8617 1 1 1 !** 6 0.491498 0.250000 0.136786 7.0193 1.7933 6.1861 1 1 1 !** 7 0.000419 0.750000 0.092765 -0.0002 5.3799 4.2017 1 1 1 !** 8 0.501402 0.750000 0.079698 7.1647 5.3799 3.6001 1 1 1 !** 9 0.237046 0.750000 0.028817 3.3878 5.3799 1.3006 1 1 1 !** 10 0.764108 0.750000 0.028736 10.9248 5.3799 1.2867 1 1 1 !** 11 0.696540 0.250000 0.733880 9.9116 1.7933 33.2271 1 1 1 !** 12 0.408563 0.250000 0.765061 5.7915 1.7933 34.6451 1 1 1 !** 13 0.731303 0.750000 0.794539 10.4047 5.3799 35.9739 1 1 1 !** 14 0.263531 0.750000 0.798116 3.7153 5.3799 36.1451 1 1 1 !** 15 -0.005229 0.750000 0.848506 -0.1313 5.3799 38.4328 1 1 1 !** 16 0.508502 0.750000 0.863214 7.2141 5.3799 39.0889 1 1 1 !** 17 -0.000419 0.250000 0.907235 -0.0664 1.7933 41.0927 1 1 1 !** 18 0.498598 0.250000 0.920302 7.0687 1.7933 41.6748 1 1 1 !** 19 0.762954 0.250000 0.971183 10.8455 1.7933 43.9743 1 1 1 !** 20 0.235892 0.250000 0.971264 3.3086 1.7933 43.9883 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2999769077 -0.0000000000 -0.0195582377 b_vector -0.0000000000 7.1731613365 -0.0000000000 c_vector -0.0666026173 0.0000000000 45.2944984193 -- stress tensor obtained from iteration_unit_cell 214 -- -0.0000098994 0.0000000000 -0.0000002501 0.0000000000 0.0000106043 0.0000000000 -0.0000002501 0.0000000000 -0.0000027730 -- current cps and pos -- 4.3217484591 5.3798710024 12.0478233470 0.3034601214 0.7500000000 0.2661197036 8.4418891191 5.3798710024 10.6298797451 0.5914370863 0.7500000000 0.2349390673 3.8286792769 1.7932903341 9.3010126993 0.2686971849 0.2500000000 0.2054613312 10.5180501181 1.7932903341 9.1298406503 0.7364694505 0.2500000000 0.2018842247 0.0646889296 1.7932903341 6.8617310609 0.0052292958 0.2500000000 0.1514937482 7.0192952287 1.7932903341 6.1860562940 0.4914976858 0.2500000000 0.1367863502 -0.0001846331 5.3798710024 4.2017497125 0.0004191461 0.7500000000 0.0927653039 7.1647222505 5.3798710024 3.6000944459 0.5014015352 0.7500000000 0.0796984425 3.3878281381 5.3798710024 1.3006031805 0.2370456561 0.7500000000 0.0288167310 10.9248184033 5.3798710024 1.2866506530 0.7641083888 0.7500000000 0.0287362773 9.9116258313 1.7932903341 33.2271168347 0.6965398786 0.2500000000 0.7338802964 5.7914851713 1.7932903341 34.6450604365 0.4085629137 0.2500000000 0.7650609327 10.4046950135 5.3798710024 35.9739274824 0.7313028151 0.7500000000 0.7945386688 3.7153241723 5.3798710024 36.1450995314 0.2635305495 0.7500000000 0.7981157753 -0.1312915469 5.3798710024 38.4327673584 -0.0052292958 0.7500000000 0.8485062518 7.2140790617 5.3798710024 39.0888838877 0.5085023142 0.7500000000 0.8632136498 -0.0664179842 1.7932903341 41.0927487069 -0.0004191461 0.2500000000 0.9072346961 7.0686520399 1.7932903341 41.6748457357 0.4985984648 0.2500000000 0.9203015575 10.8455461524 1.7932903341 43.9743370011 0.7629543439 0.2500000000 0.9711832690 3.3085558872 1.7932903341 43.9882895287 0.2358916112 0.2500000000 0.9712637227 -- max. stress : 0.0000106043 -- -- force acting on the unit cell -- a_vector -0.0001415561 -0.0000000000 -0.0000035216 b_vector 0.0000000000 0.0000760665 0.0000000000 c_vector -0.0000106668 0.0000000000 -0.0001255853 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0011768671 0.0000000000 0.0001075226 b_vector -0.0000000000 -0.0005874505 0.0000000000 c_vector 0.0003215915 -0.0000000000 -0.0098748466 max: 0.0098748466 -- new lattice -- a_vector 14.3011537748 -0.0000000000 -0.0194507151 b_vector -0.0000000000 7.1725738860 -0.0000000000 c_vector -0.0662810258 0.0000000000 45.2846235727 -- new cps and pos -- 4.3221911732 5.3794304145 12.0452280845 0.3034601214 0.7500000000 0.2661197036 8.4426607164 5.3794304145 10.6276233507 0.5914370863 0.7500000000 0.2349390673 3.8290615724 1.7931434715 9.2990126912 0.2686971849 0.2500000000 0.2054613312 10.5189817690 1.7931434715 9.1279262616 0.7364694505 0.2500000000 0.2018842247 0.0647438029 1.7931434715 6.8602356457 0.0052292958 0.2500000000 0.1514937482 7.0199176455 1.7931434715 6.1847583968 0.4914976858 0.2500000000 0.1367863502 -0.0001543073 5.3794304145 4.2008337144 0.0004191461 0.7500000000 0.0927653039 7.1653379638 5.3794304145 3.5993613480 0.5014015352 0.7500000000 0.0796984425 3.3881163765 5.3794304145 1.3003441075 0.2370456561 0.7500000000 0.0288167310 10.9257268986 5.3794304145 1.2864490456 0.7641083888 0.7500000000 0.0287362773 9.9126815759 1.7931434715 33.2199447731 0.6965398786 0.2500000000 0.7338802964 5.7922120327 1.7931434715 34.6375495069 0.4085629137 0.2500000000 0.7650609327 10.4058111766 5.3794304145 35.9661601665 0.7313028151 0.7500000000 0.7945386688 3.7158909800 5.3794304145 36.1372465960 0.2635305495 0.7500000000 0.7981157753 -0.1310248286 5.3794304145 38.4243879271 -0.0052292958 0.7500000000 0.8485062518 7.2149551036 5.3794304145 39.0804144608 0.5085023142 0.7500000000 0.8632136498 -0.0661267185 1.7931434715 41.0837898584 -0.0004191461 0.2500000000 0.9072346961 7.0695347852 1.7931434715 41.6658115096 0.4985984648 0.2500000000 0.9203015575 10.8467563725 1.7931434715 43.9648287502 0.7629543439 0.2500000000 0.9711832690 3.3091458504 1.7931434715 43.9787238121 0.2358916112 0.2500000000 0.9712637227 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4393 0.0000 0.0002 14.3012 -0.0000 -0.0663 0.0000 0.8760 0.0000 -0.0000 7.1726 0.0000 0.0006 -0.0000 0.1387 -0.0195 -0.0000 45.2846 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.30117 a2= 7.17257 a3= 45.28467 a.u. a = 90.00000 b = 90.16179 g = 90.00000 deg. axis angle 19.39935 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4393 0.0000 0.0002 14.3012 -0.0000 -0.0663 0.0000 0.8760 0.0000 -0.0000 7.1726 0.0000 0.0006 -0.0000 0.1387 -0.0195 -0.0000 45.2846 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.322191173 5.379430415 12.045228085 0.000000000 2 8.442660716 5.379430415 10.627623351 0.000000000 3 3.829061572 1.793143472 9.299012691 0.000000000 4 10.518981769 1.793143472 9.127926262 0.000000000 5 0.064743803 1.793143472 6.860235646 0.000000000 6 7.019917645 1.793143472 6.184758397 0.000000000 7 -0.000154307 5.379430415 4.200833714 0.000000000 8 7.165337964 5.379430415 3.599361348 0.000000000 9 3.388116377 5.379430415 1.300344107 0.000000000 10 10.925726899 5.379430415 1.286449046 0.000000000 11 9.912681576 1.793143472 33.219944773 0.000000000 12 5.792212033 1.793143472 34.637549507 0.000000000 13 10.405811177 5.379430415 35.966160166 0.000000000 14 3.715890980 5.379430415 36.137246596 0.000000000 15 -0.131024829 5.379430415 38.424387927 0.000000000 16 7.214955104 5.379430415 39.080414461 0.000000000 17 -0.066126718 1.793143472 41.083789858 0.000000000 18 7.069534785 1.793143472 41.665811510 0.000000000 19 10.846756373 1.793143472 43.964828750 0.000000000 20 3.309145850 1.793143472 43.978723812 0.000000000 === Symmetrized internal coordinates === 1 0.303460121 0.750000000 0.266119704 2 0.591437086 0.750000000 0.234939067 3 0.268697185 0.250000000 0.205461331 4 0.736469451 0.250000000 0.201884225 5 0.005229296 0.250000000 0.151493748 6 0.491497686 0.250000000 0.136786350 7 0.000419146 0.750000000 0.092765304 8 0.501401535 0.750000000 0.079698442 9 0.237045656 0.750000000 0.028816731 10 0.764108389 0.750000000 0.028736277 11 0.696539879 0.250000000 0.733880296 12 0.408562914 0.250000000 0.765060933 13 0.731302815 0.750000000 0.794538669 14 0.263530549 0.750000000 0.798115775 15 -0.005229296 0.750000000 0.848506252 16 0.508502314 0.750000000 0.863213650 17 -0.000419146 0.250000000 0.907234696 18 0.498598465 0.250000000 0.920301558 19 0.762954344 0.250000000 0.971183269 20 0.235891611 0.250000000 0.971263723 === Lattice parameters === a ,b ,c = 14.30116700 7.17257389 45.28467208 Bohr alpha,beta,gamma = 90.00000000 90.16178795 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 -0.0000 3.5863 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 3.5863 -0.0000 -1.0000 -0.0000 0.5000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 58 KNXP,KNYP,KNZP = 19 10 58 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 58 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5039 40155 40155 !pwBS kgp_reduced = 40155 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40155 !kgp = 40155 !kgp_reduced = 40155 !|| ista_kngp, iend_kngp = 1, 2008, mp_kngp = 2008, kngp = 40155 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 782 n_rGpv = 19 10 58 mmdim = 38 20 116 !pwBS: g_list size = 38 20 116 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 190342784 178496064 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 198489472 182504064 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1097 -0.3285 0.0692 -0.2500 -0.3750 0.5000 0.5000 2 -0.1097 -0.1095 0.0692 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5046 5046 6213 !# JJT(=sum(iba)) = 10037 MEAN GRV = 3.99981131 !# pwbs kg_gamma = 0 ! iba( 1) = 4991, nbase( 4991, 1) = 6213 ! iba( 2) = 5046, nbase( 5046, 2) = 5695 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2008, mp_kgpm = 2008, kgpm = 40155 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4991 <> !|| ik = 2 iba( 2) = 5046 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002055482452 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2055482452D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40155 newldg = 13325 Ewald sum = 0.196264648770D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 13 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.84400 1 1 2 8 m_XC_cal_potential 0.08900 4 2 3 15 m_ES_Vnonlocal_W 0.04000 8 3 4 11 betar_dot_Psi 0.03600 12 4 5 13 m_ES_WF_in_Rspace(1) 0.02900 42 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 16 evolve_WFs_in_subspace 0.01300 2 8 9 4 m_PP_local_part 0.01300 1 9 10 12 energy_eigen_values 0.01000 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00600 4 12 13 6 m_IS_structure_factor 0.00100 1 13 <> ---- iteration(total, unitcell, ionic, elelctronic) = 8189 215 1 1 ---- TOTAL ENERGY FOR 8189 -TH ITER= -48.210617092841 edel = 0.303944D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.548222095113 HA= 205.272762791796 XC= -21.885221179915 LO= -496.949488307026 NL= 17.538458737432 EW= 196.264648769759 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 840, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 8189) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.31 6 1 2 17 decide_correction_vector 0.05600 21.54 6 2 3 15 m_ES_Vnonlocal_W 0.04100 15.77 8 3 4 13 m_ES_WF_in_Rspace(1) 0.03900 15.00 54 4 5 20 prepare_Hloc_phi 0.03900 15.00 6 5 6 11 betar_dot_Psi 0.02900 11.15 10 6 7 8 m_XC_cal_potential 0.02400 9.23 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.00 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01000 3.85 6 9 10 22 m_CD_softpart 0.00800 3.08 1 10 Total cputime of ( 8189 )-th iteration 0.26000 / 1776.953 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8190 215 1 2 ---- TOTAL ENERGY FOR 8190 -TH ITER= -76.245614603818 edel = -0.280350D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.717486291843 HA= 289.883556826984 XC= -24.306897502758 LO= -591.591979517343 NL= 20.787570527697 EW= 196.264648769759 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 251, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8191 215 1 3 ---- TOTAL ENERGY FOR 8191 -TH ITER= -77.792483484250 edel = -0.154687D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.649003026465 HA= 289.191896312628 XC= -24.396173461022 LO= -590.143635028662 NL= 19.641776896582 EW= 196.264648769759 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 31, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8192 215 1 4 ---- TOTAL ENERGY FOR 8192 -TH ITER= -78.181898897053 edel = -0.389415D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.205552588998 HA= 286.521279897734 XC= -24.276638421326 LO= -586.794320997227 NL= 18.897579265009 EW= 196.264648769759 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8193 215 1 5 ---- TOTAL ENERGY FOR 8193 -TH ITER= -78.441577860074 edel = -0.259679D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.333683862679 HA= 282.035564024274 XC= -23.962836040357 LO= -580.765590734685 NL= 17.652952258256 EW= 196.264648769759 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8194 215 1 6 ---- TOTAL ENERGY FOR 8194 -TH ITER= -78.468866089913 edel = -0.272882D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.340834711306 HA= 281.424527513368 XC= -23.962750097792 LO= -580.149474740209 NL= 17.613347753656 EW= 196.264648769759 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8195 215 1 7 ---- TOTAL ENERGY FOR 8195 -TH ITER= -78.520233442908 edel = -0.513674D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.286837512361 HA= 279.526017829871 XC= -23.943560390724 LO= -578.121452527679 NL= 17.467275363505 EW= 196.264648769759 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8196 215 1 8 ---- TOTAL ENERGY FOR 8196 -TH ITER= -78.540931496455 edel = -0.206981D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.237927758978 HA= 278.570994555319 XC= -23.925732287935 LO= -577.117052814084 NL= 17.428282521508 EW= 196.264648769759 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 294, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8197 215 1 9 ---- TOTAL ENERGY FOR 8197 -TH ITER= -78.588963836159 edel = -0.480323D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.151855400567 HA= 275.165628710162 XC= -23.893312994889 LO= -573.697964079800 NL= 17.420180358042 EW= 196.264648769759 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1342, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8198 215 1 10 ---- TOTAL ENERGY FOR 8198 -TH ITER= -78.596348445058 edel = -0.738461D-02 : SOLVER = SUBMAT + PKOSUGI KI= 30.128738016043 HA= 274.171647590063 XC= -23.884982318945 LO= -572.685403364307 NL= 17.409002862328 EW= 196.264648769759 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2872, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8199 215 1 11 ---- TOTAL ENERGY FOR 8199 -TH ITER= -78.599551040325 edel = -0.320260D-02 : SOLVER = SUBMAT + RMM3 KI= 30.109592015005 HA= 273.809877134672 XC= -23.876026802439 LO= -572.305409269041 NL= 17.397767111720 EW= 196.264648769759 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3091, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 8199) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 23.39 8 1 2 8 m_XC_cal_potential 0.03400 19.88 2 2 3 11 betar_dot_Psi 0.03100 18.13 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02900 16.96 36 4 5 16 evolve_WFs_in_subspace 0.01400 8.19 2 5 6 22 m_CD_softpart 0.00700 4.09 1 6 7 12 energy_eigen_values 0.00500 2.92 2 7 8 10 modified_gram_schmidt 0.00200 1.17 2 8 9 9 m_ESlhxc_potential 0.00100 0.58 1 9 10 23 m_CD_hardpart 0.00100 0.58 1 10 Total cputime of ( 8199 )-th iteration 0.17100 / 1779.477 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8200 215 1 12 ---- TOTAL ENERGY FOR 8200 -TH ITER= -78.601614188473 edel = -0.206315D-02 : SOLVER = SUBMAT + RMM3 KI= 30.103963967492 HA= 273.396023962652 XC= -23.873742703264 LO= -571.893480807790 NL= 17.400972622678 EW= 196.264648769759 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3978, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 8200) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.47 8 1 2 11 betar_dot_Psi 0.03000 18.63 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 16.77 36 3 4 8 m_XC_cal_potential 0.02400 14.91 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.32 2 5 6 22 m_CD_softpart 0.00700 4.35 1 6 7 12 energy_eigen_values 0.00600 3.73 2 7 8 10 modified_gram_schmidt 0.00200 1.24 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 8200 )-th iteration 0.16100 / 1779.638 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8201 215 1 13 ---- TOTAL ENERGY FOR 8201 -TH ITER= -78.604090258217 edel = -0.247607D-02 : SOLVER = SUBMAT + RMM3 KI= 30.080741273295 HA= 272.648704634860 XC= -23.863646539098 LO= -571.129864059926 NL= 17.395325662895 EW= 196.264648769759 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4200, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8202 215 1 14 ---- TOTAL ENERGY FOR 8202 -TH ITER= -78.604626924210 edel = -0.536666D-03 : SOLVER = SUBMAT + RMM3 KI= 30.063968196447 HA= 272.376643817057 XC= -23.856888796190 LO= -570.831390952841 NL= 17.378392041559 EW= 196.264648769759 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2004, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8203 215 1 15 ---- TOTAL ENERGY FOR 8203 -TH ITER= -78.604750115528 edel = -0.123191D-03 : SOLVER = SUBMAT + RMM3 KI= 30.058635086397 HA= 272.442257029114 XC= -23.855307665585 LO= -570.893420309060 NL= 17.378436973847 EW= 196.264648769759 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1541, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8204 215 1 16 ---- TOTAL ENERGY FOR 8204 -TH ITER= -78.604905674499 edel = -0.155559D-03 : SOLVER = SUBMAT + RMM3 KI= 30.045831915813 HA= 272.135975004808 XC= -23.850560135021 LO= -570.571601525291 NL= 17.370800295435 EW= 196.264648769759 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8205 215 1 17 ---- TOTAL ENERGY FOR 8205 -TH ITER= -78.604963517412 edel = -0.578429D-04 : SOLVER = SUBMAT + RMM3 KI= 30.044423267257 HA= 272.192750203760 XC= -23.850250346715 LO= -570.625643512220 NL= 17.369108100747 EW= 196.264648769759 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8206 215 1 18 ---- TOTAL ENERGY FOR 8206 -TH ITER= -78.604978040738 edel = -0.145233D-04 : SOLVER = SUBMAT + RMM3 KI= 30.043130804954 HA= 272.142464920512 XC= -23.849734738901 LO= -570.574931716113 NL= 17.369443919050 EW= 196.264648769759 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8207 215 1 19 ---- TOTAL ENERGY FOR 8207 -TH ITER= -78.604984140323 edel = -0.609958D-05 : SOLVER = SUBMAT + RMM3 KI= 30.043918052002 HA= 272.102176978023 XC= -23.849935081560 LO= -570.536969834480 NL= 17.371176975935 EW= 196.264648769759 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8208 215 1 20 ---- TOTAL ENERGY FOR 8208 -TH ITER= -78.604983719259 edel = 0.421064D-06 : SOLVER = SUBMAT + RMM3 KI= 30.043465312982 HA= 272.076995753009 XC= -23.849744720373 LO= -570.511276710202 NL= 17.370927875567 EW= 196.264648769759 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8209 215 1 21 ---- TOTAL ENERGY FOR 8209 -TH ITER= -78.604986468265 edel = -0.274901D-05 : SOLVER = SUBMAT + RMM3 KI= 30.043860239845 HA= 272.098808342285 XC= -23.849890233592 LO= -570.533541235377 NL= 17.371127648815 EW= 196.264648769759 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8210 215 1 22 ---- TOTAL ENERGY FOR 8210 -TH ITER= -78.604987052079 edel = -0.583814D-06 : SOLVER = SUBMAT + RMM3 KI= 30.043836866449 HA= 272.102030116190 XC= -23.849869689726 LO= -570.536718792138 NL= 17.371085677386 EW= 196.264648769759 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8211 215 1 23 ---- TOTAL ENERGY FOR 8211 -TH ITER= -78.604987382812 edel = -0.330732D-06 : SOLVER = SUBMAT + RMM3 KI= 30.043907278290 HA= 272.113859310038 XC= -23.849903976273 LO= -570.548546232054 NL= 17.371047467428 EW= 196.264648769759 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8212 215 1 24 ---- TOTAL ENERGY FOR 8212 -TH ITER= -78.604987482967 edel = -0.100155D-06 : SOLVER = SUBMAT + RMM3 KI= 30.043868922322 HA= 272.114217720671 XC= -23.849886741475 LO= -570.548887314239 NL= 17.371051159996 EW= 196.264648769759 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8213 215 1 25 ---- TOTAL ENERGY FOR 8213 -TH ITER= -78.604987560933 edel = -0.779664D-07 : SOLVER = SUBMAT + RMM3 KI= 30.043801993605 HA= 272.111407344143 XC= -23.849859587149 LO= -570.546034850968 NL= 17.371048769677 EW= 196.264648769759 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8214 215 1 26 ---- TOTAL ENERGY FOR 8214 -TH ITER= -78.604987581442 edel = -0.205088D-07 : SOLVER = SUBMAT + RMM3 KI= 30.043785895920 HA= 272.111642414736 XC= -23.849855052606 LO= -570.546255793058 NL= 17.371046183808 EW= 196.264648769759 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8215 215 1 27 ---- TOTAL ENERGY FOR 8215 -TH ITER= -78.604987593381 edel = -0.119389D-07 : SOLVER = SUBMAT + RMM3 KI= 30.043787173567 HA= 272.111428211199 XC= -23.849855473655 LO= -570.546048590709 NL= 17.371052316458 EW= 196.264648769759 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8216 215 1 28 ---- TOTAL ENERGY FOR 8216 -TH ITER= -78.604987599575 edel = -0.619409D-08 : SOLVER = SUBMAT + RMM3 KI= 30.043781569486 HA= 272.110610469664 XC= -23.849852577874 LO= -570.545226529783 NL= 17.371050699173 EW= 196.264648769759 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8217 215 1 29 ---- TOTAL ENERGY FOR 8217 -TH ITER= -78.604987602203 edel = -0.262781D-08 : SOLVER = SUBMAT + RMM3 KI= 30.043774670008 HA= 272.110035229591 XC= -23.849850066075 LO= -570.544646687817 NL= 17.371050482331 EW= 196.264648769759 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8218 215 1 30 ---- TOTAL ENERGY FOR 8218 -TH ITER= -78.604987603765 edel = -0.156241D-08 : SOLVER = SUBMAT + RMM3 KI= 30.043770378402 HA= 272.109928501062 XC= -23.849848418942 LO= -570.544534614901 NL= 17.371047780856 EW= 196.264648769759 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1562D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.996261332418D-03 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 8218 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.322191 5.379430 12.045228 0.000031 0.000000 0.000996 0.000996 !forc 2 11 9.912682 1.793143 33.219945 -0.000031 0.000000 -0.000996 0.000996 !forc 3 2 8.442661 5.379430 10.627623 -0.000077 0.000000 0.000781 0.000785 !forc 4 12 5.792212 1.793143 34.637550 0.000077 0.000000 -0.000781 0.000785 !forc 5 3 3.829062 1.793143 9.299013 -0.000010 0.000000 0.000726 0.000726 !forc 6 13 10.405811 5.379430 35.966160 0.000010 0.000000 -0.000726 0.000726 !forc 7 4 10.518982 1.793143 9.127926 -0.000031 0.000000 0.000681 0.000682 !forc 8 14 3.715891 5.379430 36.137247 0.000031 0.000000 -0.000681 0.000682 !forc 9 5 0.064744 1.793143 6.860236 -0.000020 0.000000 0.000591 0.000591 !forc 10 15 -0.131025 5.379430 38.424388 0.000020 0.000000 -0.000591 0.000591 STRESS TENSOR KI 0.0042728815 0.0000000000 0.0000092643 0.0000000000 0.0043091861 -0.0000000000 0.0000092643 -0.0000000000 0.0043535874 STRESS TENSOR G1 -0.0004249410 -0.0000000000 -0.0000045524 -0.0000000000 -0.0004232763 0.0000000000 -0.0000045524 0.0000000000 -0.0004350122 STRESS TENSOR G2 0.0003011563 0.0000000000 0.0000030180 0.0000000000 0.0003010735 -0.0000000000 0.0000030180 -0.0000000000 0.0003072100 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014492006 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014492006 0.0000000000 -0.0000000000 0.0000000000 -0.0014492006 STRESS TENSOR XC -0.0015729853 -0.0000000000 -0.0000015343 -0.0000000000 -0.0015714033 0.0000000000 -0.0000015343 0.0000000000 -0.0015770027 STRESS TENSOR LO -0.1182972247 -0.0000000000 0.0010309422 -0.0000000000 -0.1203252712 -0.0000000000 0.0010309422 -0.0000000000 0.1138684218 STRESS TENSOR HA 0.0570302551 0.0000000000 -0.0003313326 0.0000000000 0.0578739292 0.0000000000 -0.0003313326 0.0000000000 -0.0563245458 STRESS TENSOR NL 0.0052432158 0.0000000000 -0.0000534707 0.0000000000 0.0052503291 -0.0000000000 -0.0000534707 -0.0000000000 0.0052137116 STRESS TENSOR EW 0.0533138666 0.0000000000 -0.0006541112 0.0000000000 0.0544743715 0.0000000000 -0.0006541112 0.0000000000 -0.0655363543 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000099909 0.0000000000 -0.0000002423 0.0000000000 0.0000111414 0.0000000000 -0.0000002423 0.0000000000 -0.0000021820 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000099909 0.0000000000 -0.0000002423 0.0000000000 0.0000111414 0.0000000000 -0.0000002423 0.0000000000 -0.0000021820 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.32219117 5.37943041 12.04522808 0.3034601 0.7500000 0.2661197 !ion 2 8.44266072 5.37943041 10.62762335 0.5914371 0.7500000 0.2349391 !ion 3 3.82906157 1.79314347 9.29901269 0.2686972 0.2500000 0.2054613 !ion 4 10.51898177 1.79314347 9.12792626 0.7364695 0.2500000 0.2018842 !ion 5 0.06474380 1.79314347 6.86023565 0.0052293 0.2500000 0.1514937 !ion 6 7.01991765 1.79314347 6.18475840 0.4914977 0.2500000 0.1367864 !ion 7 -0.00015431 5.37943041 4.20083371 0.0004191 0.7500000 0.0927653 !ion 8 7.16533796 5.37943041 3.59936135 0.5014015 0.7500000 0.0796984 !ion 9 3.38811638 5.37943041 1.30034411 0.2370457 0.7500000 0.0288167 !ion 10 10.92572690 5.37943041 1.28644905 0.7641084 0.7500000 0.0287363 !ion 11 9.91268158 1.79314347 33.21994477 0.6965399 0.2500000 0.7338803 !ion 12 5.79221203 1.79314347 34.63754951 0.4085629 0.2500000 0.7650609 !ion 13 10.40581118 5.37943041 35.96616017 0.7313028 0.7500000 0.7945387 !ion 14 3.71589098 5.37943041 36.13724660 0.2635305 0.7500000 0.7981158 !ion 15 -0.13102483 5.37943041 38.42438793 -0.0052293 0.7500000 0.8485063 !ion 16 7.21495510 5.37943041 39.08041446 0.5085023 0.7500000 0.8632136 !ion 17 -0.06612672 1.79314347 41.08378986 -0.0004191 0.2500000 0.9072347 !ion 18 7.06953479 1.79314347 41.66581151 0.4985985 0.2500000 0.9203016 !ion 19 10.84675637 1.79314347 43.96482875 0.7629543 0.2500000 0.9711833 !ion 20 3.30914585 1.79314347 43.97872381 0.2358916 0.2500000 0.9712637 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.06586573 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.008837 0.020097 0.027047 0.074329 0.085619 0.102026 ik = 2 0.032918 0.046047 0.052697 0.102719 0.104165 0.133574 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 13 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.04000 8 2 3 13 m_ES_WF_in_Rspace(1) 0.03100 36 3 4 11 betar_dot_Psi 0.03000 10 4 5 26 m_Force_term_drv_of_flmt 0.01500 1 5 6 16 evolve_WFs_in_subspace 0.01400 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00500 2 8 9 10 modified_gram_schmidt 0.00300 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 23 m_CD_hardpart 0.00100 1 11 12 28 m_Force_term_Elocal_and_Epc 0.00100 1 12 13 30 m_CD_wd_chgq 0.00100 1 13 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303460 0.750000 0.266120 4.3222 5.3794 12.0452 1 1 1 !** 2 0.591437 0.750000 0.234939 8.4427 5.3794 10.6276 1 1 1 !** 3 0.268697 0.250000 0.205461 3.8291 1.7931 9.2990 1 1 1 !** 4 0.736469 0.250000 0.201884 10.5190 1.7931 9.1279 1 1 1 !** 5 0.005229 0.250000 0.151494 0.0647 1.7931 6.8602 1 1 1 !** 6 0.491498 0.250000 0.136786 7.0199 1.7931 6.1848 1 1 1 !** 7 0.000419 0.750000 0.092765 -0.0002 5.3794 4.2008 1 1 1 !** 8 0.501402 0.750000 0.079698 7.1653 5.3794 3.5994 1 1 1 !** 9 0.237046 0.750000 0.028817 3.3881 5.3794 1.3003 1 1 1 !** 10 0.764108 0.750000 0.028736 10.9257 5.3794 1.2864 1 1 1 !** 11 0.696540 0.250000 0.733880 9.9127 1.7931 33.2199 1 1 1 !** 12 0.408563 0.250000 0.765061 5.7922 1.7931 34.6375 1 1 1 !** 13 0.731303 0.750000 0.794539 10.4058 5.3794 35.9662 1 1 1 !** 14 0.263531 0.750000 0.798116 3.7159 5.3794 36.1372 1 1 1 !** 15 -0.005229 0.750000 0.848506 -0.1310 5.3794 38.4244 1 1 1 !** 16 0.508502 0.750000 0.863214 7.2150 5.3794 39.0804 1 1 1 !** 17 -0.000419 0.250000 0.907235 -0.0661 1.7931 41.0838 1 1 1 !** 18 0.498598 0.250000 0.920302 7.0695 1.7931 41.6658 1 1 1 !** 19 0.762954 0.250000 0.971183 10.8468 1.7931 43.9648 1 1 1 !** 20 0.235892 0.250000 0.971264 3.3091 1.7931 43.9787 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.3011537748 -0.0000000000 -0.0194507151 b_vector -0.0000000000 7.1725738860 -0.0000000000 c_vector -0.0662810258 0.0000000000 45.2846235727 -- stress tensor obtained from iteration_unit_cell 215 -- -0.0000099909 0.0000000000 -0.0000002423 0.0000000000 0.0000111414 0.0000000000 -0.0000002423 0.0000000000 -0.0000021820 -- current cps and pos -- 4.3221911732 5.3794304145 12.0452280845 0.3034601214 0.7500000000 0.2661197036 8.4426607164 5.3794304145 10.6276233507 0.5914370863 0.7500000000 0.2349390673 3.8290615724 1.7931434715 9.2990126912 0.2686971849 0.2500000000 0.2054613312 10.5189817690 1.7931434715 9.1279262616 0.7364694505 0.2500000000 0.2018842247 0.0647438029 1.7931434715 6.8602356457 0.0052292958 0.2500000000 0.1514937482 7.0199176455 1.7931434715 6.1847583968 0.4914976858 0.2500000000 0.1367863502 -0.0001543073 5.3794304145 4.2008337144 0.0004191461 0.7500000000 0.0927653039 7.1653379638 5.3794304145 3.5993613480 0.5014015352 0.7500000000 0.0796984425 3.3881163765 5.3794304145 1.3003441075 0.2370456561 0.7500000000 0.0288167310 10.9257268986 5.3794304145 1.2864490456 0.7641083888 0.7500000000 0.0287362773 9.9126815759 1.7931434715 33.2199447731 0.6965398786 0.2500000000 0.7338802964 5.7922120327 1.7931434715 34.6375495069 0.4085629137 0.2500000000 0.7650609327 10.4058111766 5.3794304145 35.9661601665 0.7313028151 0.7500000000 0.7945386688 3.7158909800 5.3794304145 36.1372465960 0.2635305495 0.7500000000 0.7981157753 -0.1310248286 5.3794304145 38.4243879271 -0.0052292958 0.7500000000 0.8485062518 7.2149551036 5.3794304145 39.0804144608 0.5085023142 0.7500000000 0.8632136498 -0.0661267185 1.7931434715 41.0837898584 -0.0004191461 0.2500000000 0.9072346961 7.0695347852 1.7931434715 41.6658115096 0.4985984648 0.2500000000 0.9203015575 10.8467563725 1.7931434715 43.9648287502 0.7629543439 0.2500000000 0.9711832690 3.3091458504 1.7931434715 43.9787238121 0.2358916112 0.2500000000 0.9712637227 -- max. stress : 0.0000111414 -- -- force acting on the unit cell -- a_vector -0.0001428771 -0.0000000000 -0.0000034232 b_vector 0.0000000000 0.0000799128 0.0000000000 c_vector -0.0000103118 0.0000000000 -0.0000987939 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0007248547 0.0000000000 0.0000773054 b_vector -0.0000000000 -0.0003500794 0.0000000000 c_vector 0.0002311688 0.0000000000 -0.0075470251 max: 0.0075470251 -- new lattice -- a_vector 14.3018786295 -0.0000000000 -0.0193734097 b_vector -0.0000000000 7.1722238066 -0.0000000000 c_vector -0.0660498570 0.0000000000 45.2770765476 -- new cps and pos -- 4.3224726562 5.3791678550 12.0432431315 0.3034601214 0.7500000000 0.2661197036 8.4431437329 5.3791678550 10.6258959809 0.5914370863 0.7500000000 0.2349390673 3.8293038350 1.7930559517 9.2974828411 0.2686971849 0.2500000000 0.2054613312 10.5195622717 1.7930559517 9.1264595693 0.7364694505 0.2500000000 0.2018842247 0.0647826140 1.7930559517 6.8590927228 0.0052292958 0.2500000000 0.1514937482 7.0203055306 1.7930559517 6.1837640622 0.4914976858 0.2500000000 0.1367863502 -0.0001325591 5.3791678550 4.2001336447 0.0004191461 0.7500000000 0.0927653039 7.1657198309 5.3791678550 3.5987986229 0.5014015352 0.7500000000 0.0796984425 3.3882948617 5.3791678550 1.3001449518 0.2370456561 0.7500000000 0.0288167310 10.9262874091 5.3791678550 1.2862912418 0.7641083888 0.7500000000 0.0287362773 9.9133561162 1.7930559517 33.2144600064 0.6965398786 0.2500000000 0.7338802964 5.7926850396 1.7930559517 34.6318071570 0.4085629137 0.2500000000 0.7650609327 10.4065249374 5.3791678550 35.9602202968 0.7313028151 0.7500000000 0.7945386688 3.7162665008 5.3791678550 36.1312435685 0.2635305495 0.7500000000 0.7981157753 -0.1308324710 5.3791678550 38.4179838248 -0.0052292958 0.7500000000 0.8485062518 7.2155232419 5.3791678550 39.0739390757 0.5085023142 0.7500000000 0.8632136498 -0.0659172980 1.7930559517 41.0769429029 -0.0004191461 0.2500000000 0.9072346961 7.0701089416 1.7930559517 41.6589045150 0.4985984648 0.2500000000 0.9203015575 10.8475339108 1.7930559517 43.9575581861 0.7629543439 0.2500000000 0.9711832690 3.3095413634 1.7930559517 43.9714118961 0.2358916112 0.2500000000 0.9712637227 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4393 0.0000 0.0002 14.3019 -0.0000 -0.0660 0.0000 0.8760 0.0000 -0.0000 7.1722 0.0000 0.0006 -0.0000 0.1388 -0.0194 -0.0000 45.2771 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.30189 a2= 7.17222 a3= 45.27712 a.u. a = 90.00000 b = 90.16120 g = 90.00000 deg. axis angle 19.40310 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4393 0.0000 0.0002 14.3019 -0.0000 -0.0660 0.0000 0.8760 0.0000 -0.0000 7.1722 0.0000 0.0006 -0.0000 0.1388 -0.0194 -0.0000 45.2771 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.322472656 5.379167855 12.043243132 0.000000000 2 8.443143733 5.379167855 10.625895981 0.000000000 3 3.829303835 1.793055952 9.297482841 0.000000000 4 10.519562272 1.793055952 9.126459569 0.000000000 5 0.064782614 1.793055952 6.859092723 0.000000000 6 7.020305531 1.793055952 6.183764062 0.000000000 7 -0.000132559 5.379167855 4.200133645 0.000000000 8 7.165719831 5.379167855 3.598798623 0.000000000 9 3.388294862 5.379167855 1.300144952 0.000000000 10 10.926287409 5.379167855 1.286291242 0.000000000 11 9.913356116 1.793055952 33.214460006 0.000000000 12 5.792685040 1.793055952 34.631807157 0.000000000 13 10.406524937 5.379167855 35.960220297 0.000000000 14 3.716266501 5.379167855 36.131243569 0.000000000 15 -0.130832471 5.379167855 38.417983825 0.000000000 16 7.215523242 5.379167855 39.073939076 0.000000000 17 -0.065917298 1.793055952 41.076942903 0.000000000 18 7.070108942 1.793055952 41.658904515 0.000000000 19 10.847533911 1.793055952 43.957558186 0.000000000 20 3.309541363 1.793055952 43.971411896 0.000000000 === Symmetrized internal coordinates === 1 0.303460121 0.750000000 0.266119704 2 0.591437086 0.750000000 0.234939067 3 0.268697185 0.250000000 0.205461331 4 0.736469451 0.250000000 0.201884225 5 0.005229296 0.250000000 0.151493748 6 0.491497686 0.250000000 0.136786350 7 0.000419146 0.750000000 0.092765304 8 0.501401535 0.750000000 0.079698442 9 0.237045656 0.750000000 0.028816731 10 0.764108389 0.750000000 0.028736277 11 0.696539879 0.250000000 0.733880296 12 0.408562914 0.250000000 0.765060933 13 0.731302815 0.750000000 0.794538669 14 0.263530549 0.750000000 0.798115775 15 -0.005229296 0.750000000 0.848506252 16 0.508502314 0.750000000 0.863213650 17 -0.000419146 0.250000000 0.907234696 18 0.498598465 0.250000000 0.920301558 19 0.762954344 0.250000000 0.971183269 20 0.235891611 0.250000000 0.971263723 === Lattice parameters === a ,b ,c = 14.30189175 7.17222381 45.27712472 Bohr alpha,beta,gamma = 90.00000000 90.16119575 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 3.5861 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 3.5861 -0.0000 -1.0000 -0.0000 0.5000 0.0000 -0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 58 KNXP,KNYP,KNZP = 19 10 58 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 58 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5039 40143 40143 !pwBS kgp_reduced = 40143 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40143 !kgp = 40143 !kgp_reduced = 40143 !|| ista_kngp, iend_kngp = 1, 2008, mp_kngp = 2008, kngp = 40143 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 782 n_rGpv = 19 10 58 mmdim = 38 20 116 !pwBS: g_list size = 38 20 116 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 104066304 202509376 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 190188544 190188672 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1097 -0.3285 0.0692 -0.2500 -0.3750 0.5000 0.5000 2 -0.1097 -0.1095 0.0692 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5044 5044 6213 !# JJT(=sum(iba)) = 10034 MEAN GRV = 3.99981389 !# pwbs kg_gamma = 0 ! iba( 1) = 4990, nbase( 4990, 1) = 6213 ! iba( 2) = 5044, nbase( 5044, 2) = 5691 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2008, mp_kgpm = 2008, kgpm = 40143 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4990 <> !|| ik = 2 iba( 2) = 5044 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002055821187 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2055821187D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40143 newldg = 13321 Ewald sum = 0.196213744753D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 16 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.86500 1 1 2 8 m_XC_cal_potential 0.08900 4 2 3 15 m_ES_Vnonlocal_W 0.04000 8 3 4 13 m_ES_WF_in_Rspace(1) 0.03600 42 4 5 11 betar_dot_Psi 0.03600 12 5 6 2 m_PP_vanderbilt_type 0.01900 2 6 7 26 m_Force_term_drv_of_flmt 0.01500 1 7 8 16 evolve_WFs_in_subspace 0.01400 2 8 9 4 m_PP_local_part 0.01300 1 9 10 12 energy_eigen_values 0.01000 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00500 4 12 13 25 m_CD_mix_pulay 0.00100 1 13 14 23 m_CD_hardpart 0.00100 1 14 15 28 m_Force_term_Elocal_and_Epc 0.00100 1 15 16 30 m_CD_wd_chgq 0.00100 1 16 <> ---- iteration(total, unitcell, ionic, elelctronic) = 8219 216 1 1 ---- TOTAL ENERGY FOR 8219 -TH ITER= -48.593569980491 edel = 0.300114D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.148428489994 HA= 204.362928794301 XC= -21.958587032097 LO= -496.056335611321 NL= 17.696250625843 EW= 196.213744752789 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 885, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 8219) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05900 22.78 6 1 2 17 decide_correction_vector 0.05400 20.85 6 2 3 15 m_ES_Vnonlocal_W 0.04000 15.44 8 3 4 13 m_ES_WF_in_Rspace(1) 0.03900 15.06 54 4 5 20 prepare_Hloc_phi 0.03900 15.06 6 5 6 11 betar_dot_Psi 0.02800 10.81 10 6 7 8 m_XC_cal_potential 0.02400 9.27 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.02 2 8 9 22 m_CD_softpart 0.00800 3.09 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.32 6 10 Total cputime of ( 8219 )-th iteration 0.25900 / 1783.839 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8220 216 1 2 ---- TOTAL ENERGY FOR 8220 -TH ITER= -75.960797050569 edel = -0.273672D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.651824957795 HA= 291.551040679702 XC= -24.214870456956 LO= -592.733786957581 NL= 20.571712215241 EW= 196.213744752789 PC= 0.000000000000 EN= -0.000462241557 PHYSICALLY CORRECT ENERGY = -75.960565929790 ### Warning(4202): Number of <> = 153, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8221 216 1 3 ---- TOTAL ENERGY FOR 8221 -TH ITER= -77.643793663232 edel = -0.168300D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.685495621693 HA= 291.259312250520 XC= -24.384170109538 LO= -592.069408937531 NL= 19.651232758835 EW= 196.213744752789 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8222 216 1 4 ---- TOTAL ENERGY FOR 8222 -TH ITER= -78.125053348430 edel = -0.481260D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.233122156628 HA= 287.743043383946 XC= -24.280582622394 LO= -587.957597310320 NL= 18.923216290920 EW= 196.213744752789 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 8222) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06900 25.27 6 1 2 17 decide_correction_vector 0.05800 21.25 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 15.38 54 3 4 15 m_ES_Vnonlocal_W 0.04200 15.38 8 4 5 20 prepare_Hloc_phi 0.03900 14.29 6 5 6 11 betar_dot_Psi 0.02700 9.89 10 6 7 8 m_XC_cal_potential 0.02400 8.79 2 7 8 19 m_ES_orthogonal_phi_to_WFs 0.01300 4.76 6 8 9 16 evolve_WFs_in_subspace 0.01300 4.76 2 9 10 22 m_CD_softpart 0.00700 2.56 1 10 Total cputime of ( 8222 )-th iteration 0.27300 / 1784.633 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8223 216 1 5 ---- TOTAL ENERGY FOR 8223 -TH ITER= -78.440782257582 edel = -0.315729D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.330425524303 HA= 281.918584469337 XC= -23.960841391775 LO= -580.584276730182 NL= 17.641581117946 EW= 196.213744752789 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 8223) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.31 6 1 2 17 decide_correction_vector 0.05400 20.77 6 2 3 15 m_ES_Vnonlocal_W 0.04300 16.54 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04100 15.77 54 4 5 20 prepare_Hloc_phi 0.03800 14.62 6 5 6 11 betar_dot_Psi 0.03000 11.54 10 6 7 8 m_XC_cal_potential 0.02300 8.85 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.38 2 8 9 22 m_CD_softpart 0.00800 3.08 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.31 6 10 Total cputime of ( 8223 )-th iteration 0.26000 / 1784.893 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8224 216 1 6 ---- TOTAL ENERGY FOR 8224 -TH ITER= -78.476014738217 edel = -0.352325D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.334960860142 HA= 281.085471761523 XC= -23.960561771164 LO= -579.755616876853 NL= 17.605986535346 EW= 196.213744752789 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8225 216 1 7 ---- TOTAL ENERGY FOR 8225 -TH ITER= -78.512105129907 edel = -0.360904D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.307703596573 HA= 279.792896586684 XC= -23.950714549253 LO= -578.361361114814 NL= 17.485625598114 EW= 196.213744752789 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8226 216 1 8 ---- TOTAL ENERGY FOR 8226 -TH ITER= -78.509568697968 edel = 0.253643D-02 : SOLVER = SUBMAT + PKOSUGI KI= 30.323777009113 HA= 279.885506972215 XC= -23.955765560432 LO= -578.472846623408 NL= 17.496014751755 EW= 196.213744752789 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8227 216 1 9 ---- TOTAL ENERGY FOR 8227 -TH ITER= -78.537897994246 edel = -0.283293D-01 : SOLVER = SUBMAT + RMM3 KI= 30.293635708990 HA= 278.587801269148 XC= -23.944380045897 LO= -577.161104050465 NL= 17.472404371189 EW= 196.213744752789 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2299, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 8227) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.00 8 1 2 11 betar_dot_Psi 0.03000 18.75 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 16.88 36 3 4 8 m_XC_cal_potential 0.02400 15.00 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.12 2 5 6 22 m_CD_softpart 0.00700 4.38 1 6 7 12 energy_eigen_values 0.00500 3.12 2 7 8 10 modified_gram_schmidt 0.00400 2.50 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 8227 )-th iteration 0.16000 / 1785.832 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8228 216 1 10 ---- TOTAL ENERGY FOR 8228 -TH ITER= -78.597085636666 edel = -0.591876D-01 : SOLVER = SUBMAT + RMM3 KI= 30.157945746545 HA= 273.355607023456 XC= -23.895059114377 LO= -571.845930483585 NL= 17.416606438506 EW= 196.213744752789 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2540, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8229 216 1 11 ---- TOTAL ENERGY FOR 8229 -TH ITER= -78.601995401808 edel = -0.490977D-02 : SOLVER = SUBMAT + RMM3 KI= 30.101370872025 HA= 272.553929174109 XC= -23.872505973939 LO= -570.996165564871 NL= 17.397631338079 EW= 196.213744752789 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 693, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8230 216 1 12 ---- TOTAL ENERGY FOR 8230 -TH ITER= -78.599020796205 edel = 0.297461D-02 : SOLVER = SUBMAT + RMM3 KI= 30.117647197226 HA= 273.939893918180 XC= -23.877732775045 LO= -572.404399013878 NL= 17.411825124523 EW= 196.213744752789 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4089, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8231 216 1 13 ---- TOTAL ENERGY FOR 8231 -TH ITER= -78.601436347885 edel = -0.241555D-02 : SOLVER = SUBMAT + RMM3 KI= 30.091948071487 HA= 273.498109792186 XC= -23.867474219317 LO= -571.926130048266 NL= 17.388365303235 EW= 196.213744752789 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3277, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8232 216 1 14 ---- TOTAL ENERGY FOR 8232 -TH ITER= -78.602861879996 edel = -0.142553D-02 : SOLVER = SUBMAT + RMM3 KI= 30.088735295072 HA= 273.177278629181 XC= -23.866381425470 LO= -571.614854560495 NL= 17.398615428927 EW= 196.213744752789 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2791, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8233 216 1 15 ---- TOTAL ENERGY FOR 8233 -TH ITER= -78.604659065700 edel = -0.179719D-02 : SOLVER = SUBMAT + RMM3 KI= 30.062246395355 HA= 272.348730786850 XC= -23.856386728934 LO= -570.751251873393 NL= 17.378257601634 EW= 196.213744752789 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 890, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8234 216 1 16 ---- TOTAL ENERGY FOR 8234 -TH ITER= -78.604867381078 edel = -0.208315D-03 : SOLVER = SUBMAT + RMM3 KI= 30.045777612043 HA= 271.944298643569 XC= -23.850661967356 LO= -570.325572643430 NL= 17.367546221307 EW= 196.213744752789 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8235 216 1 17 ---- TOTAL ENERGY FOR 8235 -TH ITER= -78.604942714714 edel = -0.753336D-04 : SOLVER = SUBMAT + RMM3 KI= 30.049211547218 HA= 272.094880578475 XC= -23.852084155123 LO= -570.483982243745 NL= 17.373286805672 EW= 196.213744752789 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8236 216 1 18 ---- TOTAL ENERGY FOR 8236 -TH ITER= -78.604958469266 edel = -0.157546D-04 : SOLVER = SUBMAT + RMM3 KI= 30.046258283987 HA= 272.081179317633 XC= -23.850874575966 LO= -570.466231745003 NL= 17.370965497295 EW= 196.213744752789 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8237 216 1 19 ---- TOTAL ENERGY FOR 8237 -TH ITER= -78.604961711294 edel = -0.324203D-05 : SOLVER = SUBMAT + RMM3 KI= 30.045013375162 HA= 272.028780491162 XC= -23.850417640938 LO= -570.412694919643 NL= 17.370612230174 EW= 196.213744752789 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8238 216 1 20 ---- TOTAL ENERGY FOR 8238 -TH ITER= -78.604964953164 edel = -0.324187D-05 : SOLVER = SUBMAT + RMM3 KI= 30.045273287568 HA= 272.032773959338 XC= -23.850505280286 LO= -570.417374824502 NL= 17.371123151929 EW= 196.213744752789 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8239 216 1 21 ---- TOTAL ENERGY FOR 8239 -TH ITER= -78.604967619531 edel = -0.266637D-05 : SOLVER = SUBMAT + RMM3 KI= 30.045629393476 HA= 272.054120768314 XC= -23.850636139773 LO= -570.439221405973 NL= 17.371395011637 EW= 196.213744752789 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8240 216 1 22 ---- TOTAL ENERGY FOR 8240 -TH ITER= -78.604968331270 edel = -0.711739D-06 : SOLVER = SUBMAT + RMM3 KI= 30.045883019662 HA= 272.066178513614 XC= -23.850724346460 LO= -570.451694348575 NL= 17.371644077700 EW= 196.213744752789 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8241 216 1 23 ---- TOTAL ENERGY FOR 8241 -TH ITER= -78.604968676437 edel = -0.345166D-06 : SOLVER = SUBMAT + RMM3 KI= 30.045844903392 HA= 272.063781341054 XC= -23.850702736228 LO= -570.449267702351 NL= 17.371630764906 EW= 196.213744752789 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8242 216 1 24 ---- TOTAL ENERGY FOR 8242 -TH ITER= -78.604968855919 edel = -0.179482D-06 : SOLVER = SUBMAT + RMM3 KI= 30.045796593505 HA= 272.063586360552 XC= -23.850682642443 LO= -570.449004343403 NL= 17.371590423081 EW= 196.213744752789 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8243 216 1 25 ---- TOTAL ENERGY FOR 8243 -TH ITER= -78.604968967978 edel = -0.112059D-06 : SOLVER = SUBMAT + RMM3 KI= 30.045730200944 HA= 272.062347700622 XC= -23.850657070033 LO= -570.447689715228 NL= 17.371555162928 EW= 196.213744752789 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8244 216 1 26 ---- TOTAL ENERGY FOR 8244 -TH ITER= -78.604969040130 edel = -0.721519D-07 : SOLVER = SUBMAT + RMM3 KI= 30.045722114028 HA= 272.061351260385 XC= -23.850653806881 LO= -570.446692074519 NL= 17.371558714067 EW= 196.213744752789 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8245 216 1 27 ---- TOTAL ENERGY FOR 8245 -TH ITER= -78.604969074444 edel = -0.343134D-07 : SOLVER = SUBMAT + RMM3 KI= 30.045707536669 HA= 272.061470465554 XC= -23.850646799169 LO= -570.446789830467 NL= 17.371544800179 EW= 196.213744752789 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8246 216 1 28 ---- TOTAL ENERGY FOR 8246 -TH ITER= -78.604969096225 edel = -0.217810D-07 : SOLVER = SUBMAT + RMM3 KI= 30.045700820350 HA= 272.061212171125 XC= -23.850644384313 LO= -570.446528210570 NL= 17.371545754395 EW= 196.213744752789 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8247 216 1 29 ---- TOTAL ENERGY FOR 8247 -TH ITER= -78.604969107391 edel = -0.111661D-07 : SOLVER = SUBMAT + RMM3 KI= 30.045691524877 HA= 272.061136415944 XC= -23.850640855826 LO= -570.446448038700 NL= 17.371547093526 EW= 196.213744752789 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8248 216 1 30 ---- TOTAL ENERGY FOR 8248 -TH ITER= -78.604969114105 edel = -0.671471D-08 : SOLVER = SUBMAT + RMM3 KI= 30.045689303286 HA= 272.061005773598 XC= -23.850640302323 LO= -570.446316826393 NL= 17.371548184938 EW= 196.213744752789 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8249 216 1 31 ---- TOTAL ENERGY FOR 8249 -TH ITER= -78.604969117424 edel = -0.331811D-08 : SOLVER = SUBMAT + RMM3 KI= 30.045685122010 HA= 272.060974440440 XC= -23.850638837492 LO= -570.446281766885 NL= 17.371547171714 EW= 196.213744752789 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8250 216 1 32 ---- TOTAL ENERGY FOR 8250 -TH ITER= -78.604969119411 edel = -0.198791D-08 : SOLVER = SUBMAT + RMM3 KI= 30.045684988665 HA= 272.061018848133 XC= -23.850638784018 LO= -570.446326161323 NL= 17.371547236343 EW= 196.213744752789 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1988D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 8250 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.322473 5.379168 12.043243 0.000050 0.000000 0.001034 0.001035 !forc 2 11 9.913356 1.793056 33.214460 -0.000050 0.000000 -0.001034 0.001035 !forc 3 2 8.443144 5.379168 10.625896 -0.000096 0.000000 0.000806 0.000812 !forc 4 12 5.792685 1.793056 34.631807 0.000096 0.000000 -0.000806 0.000812 !forc 5 3 3.829304 1.793056 9.297483 -0.000027 0.000000 0.000725 0.000725 !forc 6 13 10.406525 5.379168 35.960220 0.000027 0.000000 -0.000725 0.000725 !forc 7 4 10.519562 1.793056 9.126460 -0.000013 0.000000 0.000704 0.000704 !forc 8 14 3.716267 5.379168 36.131244 0.000013 0.000000 -0.000704 0.000704 !forc 9 5 0.064783 1.793056 6.859093 -0.000017 0.000000 0.000621 0.000621 !forc 10 15 -0.130832 5.379168 38.417984 0.000017 0.000000 -0.000621 0.000621 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 40143 newldg = 13321 Ewald sum = 0.196017174645D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 8250) >> no id subroutine name time(sec) r(%) count no(2) 1 8 m_XC_cal_potential 0.04200 19.35 3 1 2 15 m_ES_Vnonlocal_W 0.03800 17.51 8 2 3 11 betar_dot_Psi 0.03500 16.13 12 3 4 13 m_ES_WF_in_Rspace(1) 0.03200 14.75 42 4 5 26 m_Force_term_drv_of_flmt 0.01600 7.37 1 5 6 16 evolve_WFs_in_subspace 0.01400 6.45 2 6 7 12 energy_eigen_values 0.01000 4.61 4 7 8 10 modified_gram_schmidt 0.00700 3.23 4 8 9 22 m_CD_softpart 0.00600 2.76 1 9 10 6 m_IS_structure_factor 0.00100 0.46 1 10 Total cputime of ( 8250 )-th iteration 0.21700 / 1789.585 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8251 216 2 1 ---- TOTAL ENERGY FOR 8251 -TH ITER= -78.604993389834 edel = -0.242704D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.042404038062 HA= 271.866493118409 XC= -23.849287831642 LO= -570.052236129737 NL= 17.370458770251 EW= 196.017174644823 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 8251) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06000 23.08 6 1 2 17 decide_correction_vector 0.05500 21.15 6 2 3 15 m_ES_Vnonlocal_W 0.04300 16.54 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04200 16.15 54 4 5 20 prepare_Hloc_phi 0.03600 13.85 6 5 6 11 betar_dot_Psi 0.02900 11.15 10 6 7 8 m_XC_cal_potential 0.02300 8.85 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.38 2 8 9 22 m_CD_softpart 0.00800 3.08 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.31 6 10 Total cputime of ( 8251 )-th iteration 0.26000 / 1789.845 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8252 216 2 2 ---- TOTAL ENERGY FOR 8252 -TH ITER= -78.604993450618 edel = -0.607839D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.042281486889 HA= 271.857671731505 XC= -23.849247876236 LO= -570.043445016538 NL= 17.370571578939 EW= 196.017174644823 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8253 216 2 3 ---- TOTAL ENERGY FOR 8253 -TH ITER= -78.604993548766 edel = -0.981486D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042334217310 HA= 271.859896301016 XC= -23.849270895106 LO= -570.045742557451 NL= 17.370614740641 EW= 196.017174644823 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 8253) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.00 8 1 2 11 betar_dot_Psi 0.03000 18.75 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02600 16.25 36 3 4 8 m_XC_cal_potential 0.02400 15.00 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.75 2 5 6 22 m_CD_softpart 0.00700 4.38 1 6 7 10 modified_gram_schmidt 0.00500 3.12 2 7 8 12 energy_eigen_values 0.00400 2.50 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 8253 )-th iteration 0.16000 / 1790.267 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8254 216 2 4 ---- TOTAL ENERGY FOR 8254 -TH ITER= -78.604993617132 edel = -0.683653D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042380594539 HA= 271.862463994902 XC= -23.849287137780 LO= -570.048363091590 NL= 17.370637377975 EW= 196.017174644823 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8255 216 2 5 ---- TOTAL ENERGY FOR 8255 -TH ITER= -78.604993663136 edel = -0.460047D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042457017225 HA= 271.867254535607 XC= -23.849315610111 LO= -570.053257586063 NL= 17.370693335383 EW= 196.017174644823 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8256 216 2 6 ---- TOTAL ENERGY FOR 8256 -TH ITER= -78.604993665251 edel = -0.211429D-08 : SOLVER = SUBMAT + RMM3 KI= 30.042454276195 HA= 271.867194593574 XC= -23.849313477774 LO= -570.053197667067 NL= 17.370693964997 EW= 196.017174644823 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8257 216 2 7 ---- TOTAL ENERGY FOR 8257 -TH ITER= -78.604993665479 edel = -0.228084D-09 : SOLVER = SUBMAT + RMM3 KI= 30.042457246884 HA= 271.867284101053 XC= -23.849314135333 LO= -570.053295425720 NL= 17.370699902814 EW= 196.017174644823 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.2281D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.967639367327D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 8257 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.322648 5.379168 12.046862 0.000008 0.000000 0.000968 0.000968 !forc 2 11 9.913181 1.793056 33.210841 -0.000008 0.000000 -0.000968 0.000968 !forc 3 2 8.442806 5.379168 10.628719 -0.000047 0.000000 0.000757 0.000758 !forc 4 12 5.793022 1.793056 34.628985 0.000047 0.000000 -0.000757 0.000758 !forc 5 3 3.829208 1.793056 9.300019 0.000010 0.000000 0.000738 0.000738 !forc 6 13 10.406621 5.379168 35.957684 -0.000010 0.000000 -0.000738 0.000738 !forc 7 4 10.519518 1.793056 9.128922 -0.000056 0.000000 0.000679 0.000681 !forc 8 14 3.716311 5.379168 36.128781 0.000056 0.000000 -0.000679 0.000681 !forc 9 5 0.064722 1.793056 6.861265 -0.000021 0.000000 0.000553 0.000553 !forc 10 15 -0.130772 5.379168 38.415811 0.000021 0.000000 -0.000553 0.000553 STRESS TENSOR KI 0.0042733019 -0.0000000000 0.0000092652 -0.0000000000 0.0043099564 -0.0000000000 0.0000092652 -0.0000000000 0.0043539631 STRESS TENSOR G1 -0.0004250157 0.0000000000 -0.0000045542 0.0000000000 -0.0004233580 -0.0000000000 -0.0000045542 -0.0000000000 -0.0004350785 STRESS TENSOR G2 0.0003012074 -0.0000000000 0.0000030193 -0.0000000000 0.0003011301 0.0000000000 0.0000030193 0.0000000000 0.0003072553 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014494021 0.0000000000 0.0000000000 0.0000000000 -0.0014494021 -0.0000000000 0.0000000000 -0.0000000000 -0.0014494021 STRESS TENSOR XC -0.0015732104 0.0000000000 -0.0000015349 0.0000000000 -0.0015716300 -0.0000000000 -0.0000015349 -0.0000000000 -0.0015772252 STRESS TENSOR LO -0.1182102265 0.0000000000 0.0010298294 0.0000000000 -0.1202383960 -0.0000000000 0.0010298294 -0.0000000000 0.1137794698 STRESS TENSOR HA 0.0569870653 -0.0000000000 -0.0003307063 -0.0000000000 0.0578311746 0.0000000000 -0.0003307063 0.0000000000 -0.0562808233 STRESS TENSOR NL 0.0052440069 -0.0000000000 -0.0000534928 -0.0000000000 0.0052509396 -0.0000000000 -0.0000534928 -0.0000000000 0.0052144864 STRESS TENSOR EW 0.0532689148 -0.0000000000 -0.0006536121 -0.0000000000 0.0544290161 0.0000000000 -0.0006536121 0.0000000000 -0.0654923692 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000101480 -0.0000000000 -0.0000002515 -0.0000000000 0.0000110608 0.0000000000 -0.0000002515 0.0000000000 -0.0000024984 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000101480 -0.0000000000 -0.0000002515 -0.0000000000 0.0000110608 0.0000000000 -0.0000002515 0.0000000000 -0.0000024984 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.32264753 5.37916785 12.04686191 0.3034727 0.7500000 0.2661996 !ion 2 8.44280638 5.37916785 10.62871857 0.5914138 0.7500000 0.2350014 !ion 3 3.82920798 1.79305595 9.30001876 0.2686907 0.2500000 0.2055173 !ion 4 10.51951764 1.79305595 9.12892197 0.7364666 0.2500000 0.2019386 !ion 5 0.06472212 1.79305595 6.86126545 0.0052253 0.2500000 0.1515417 !ion 6 7.02022463 1.79305595 6.18555573 0.4914922 0.2500000 0.1368259 !ion 7 -0.00022708 5.37916785 4.20120015 0.0004126 0.7500000 0.0927889 !ion 8 7.16572903 5.37916785 3.59954147 0.5014023 0.7500000 0.0797148 !ion 9 3.38834947 5.37916785 1.30073678 0.2370495 0.7500000 0.0288298 !ion 10 10.92626373 5.37916785 1.28679321 0.7641068 0.7500000 0.0287474 !ion 11 9.91318125 1.79305595 33.21084123 0.6965273 0.2500000 0.7338004 !ion 12 5.79302239 1.79305595 34.62898457 0.4085862 0.2500000 0.7649986 !ion 13 10.40662079 5.37916785 35.95768437 0.7313093 0.7500000 0.7944827 !ion 14 3.71631114 5.37916785 36.12878117 0.2635334 0.7500000 0.7980614 !ion 15 -0.13077198 5.37916785 38.41581109 -0.0052253 0.7500000 0.8484583 !ion 16 7.21560414 5.37916785 39.07214741 0.5085078 0.7500000 0.8631741 !ion 17 -0.06582278 1.79305595 41.07587639 -0.0004126 0.2500000 0.9072111 !ion 18 7.07009974 1.79305595 41.65816166 0.4985977 0.2500000 0.9202852 !ion 19 10.84747930 1.79305595 43.95696636 0.7629505 0.2500000 0.9711702 !ion 20 3.30956504 1.79305595 43.97090993 0.2358932 0.2500000 0.9712526 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05757085 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.008879 0.020125 0.027074 0.074374 0.085663 0.102059 ik = 2 0.032950 0.046074 0.052725 0.102771 0.104221 0.133607 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 10 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.04000 8 2 3 11 betar_dot_Psi 0.03000 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02700 36 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01200 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00600 2 8 9 10 modified_gram_schmidt 0.00400 2 9 10 23 m_CD_hardpart 0.00100 1 10 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303473 0.750000 0.266200 4.3226 5.3792 12.0469 1 1 1 !** 2 0.591414 0.750000 0.235001 8.4428 5.3792 10.6287 1 1 1 !** 3 0.268691 0.250000 0.205517 3.8292 1.7931 9.3000 1 1 1 !** 4 0.736467 0.250000 0.201939 10.5195 1.7931 9.1289 1 1 1 !** 5 0.005225 0.250000 0.151542 0.0647 1.7931 6.8613 1 1 1 !** 6 0.491492 0.250000 0.136826 7.0202 1.7931 6.1856 1 1 1 !** 7 0.000413 0.750000 0.092789 -0.0002 5.3792 4.2012 1 1 1 !** 8 0.501402 0.750000 0.079715 7.1657 5.3792 3.5995 1 1 1 !** 9 0.237050 0.750000 0.028830 3.3883 5.3792 1.3007 1 1 1 !** 10 0.764107 0.750000 0.028747 10.9263 5.3792 1.2868 1 1 1 !** 11 0.696527 0.250000 0.733800 9.9132 1.7931 33.2108 1 1 1 !** 12 0.408586 0.250000 0.764999 5.7930 1.7931 34.6290 1 1 1 !** 13 0.731309 0.750000 0.794483 10.4066 5.3792 35.9577 1 1 1 !** 14 0.263533 0.750000 0.798061 3.7163 5.3792 36.1288 1 1 1 !** 15 -0.005225 0.750000 0.848458 -0.1308 5.3792 38.4158 1 1 1 !** 16 0.508508 0.750000 0.863174 7.2156 5.3792 39.0721 1 1 1 !** 17 -0.000413 0.250000 0.907211 -0.0658 1.7931 41.0759 1 1 1 !** 18 0.498598 0.250000 0.920285 7.0701 1.7931 41.6582 1 1 1 !** 19 0.762950 0.250000 0.971170 10.8475 1.7931 43.9570 1 1 1 !** 20 0.235893 0.250000 0.971253 3.3096 1.7931 43.9709 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.3018786295 -0.0000000000 -0.0193734097 b_vector -0.0000000000 7.1722238066 -0.0000000000 c_vector -0.0660498570 0.0000000000 45.2770765476 -- stress tensor obtained from iteration_unit_cell 216 -- -0.0000101480 -0.0000000000 -0.0000002515 -0.0000000000 0.0000110608 0.0000000000 -0.0000002515 0.0000000000 -0.0000024984 -- current cps and pos -- 4.3226475263 5.3791678550 12.0468619059 0.3034727176 0.7500000000 0.2661996340 8.4428063797 5.3791678550 10.6287185718 0.5914137861 0.7500000000 0.2350013977 3.8292079838 1.7930559517 9.3000187641 0.2686907416 0.2500000000 0.2055173375 10.5195176361 1.7930559517 9.1289219703 0.7364665807 0.2500000000 0.2019386086 0.0647221204 1.7930559517 6.8612654527 0.0052252877 0.2500000000 0.1515417339 7.0202246277 1.7930559517 6.1855557296 0.4914922118 0.2500000000 0.1368259190 -0.0002270816 5.3791678550 4.2012001548 0.0004126457 0.7500000000 0.0927888563 7.1657290284 5.3791678550 3.5995414738 0.5014022541 0.7500000000 0.0797148496 3.3883494682 5.3791678550 1.3007367812 0.2370495346 0.7500000000 0.0288298039 10.9262637325 5.3791678550 1.2867932058 0.7641067845 0.7500000000 0.0287473631 9.9131812461 1.7930559517 33.2108412320 0.6965272824 0.2500000000 0.7338003660 5.7930223927 1.7930559517 34.6289845661 0.4085862139 0.2500000000 0.7649986023 10.4066207886 5.3791678550 35.9576843738 0.7313092584 0.7500000000 0.7944826625 3.7163111364 5.3791678550 36.1287811676 0.2635334193 0.7500000000 0.7980613914 -0.1307719774 5.3791678550 38.4158110949 -0.0052252877 0.7500000000 0.8484582661 7.2156041448 5.3791678550 39.0721474083 0.5085077882 0.7500000000 0.8631740810 -0.0658227755 1.7930559517 41.0758763928 -0.0004126457 0.2500000000 0.9072111437 7.0700997440 1.7930559517 41.6581616641 0.4985977459 0.2500000000 0.9202851504 10.8474793043 1.7930559517 43.9569663567 0.7629504654 0.2500000000 0.9711701961 3.3095650399 1.7930559517 43.9709099321 0.2358932155 0.2500000000 0.9712526369 -- max. stress : 0.0000110608 -- -- force acting on the unit cell -- a_vector -0.0001451313 -0.0000000000 -0.0000035478 b_vector 0.0000000000 0.0000793303 0.0000000000 c_vector -0.0000107147 0.0000000000 -0.0001131044 !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0008852550 0.0000000000 0.0000920978 b_vector -0.0000000000 -0.0004313960 0.0000000000 c_vector 0.0002753898 0.0000000000 -0.0089275894 max: 0.0089275894 -- new lattice -- a_vector 14.3027638845 -0.0000000000 -0.0192813119 b_vector -0.0000000000 7.1717924106 -0.0000000000 c_vector -0.0657744673 0.0000000000 45.2681489582 -- new cps and pos -- 4.3229894857 5.3788443080 12.0445133340 0.3034727176 0.7500000000 0.2661996340 8.4433946487 5.3788443080 10.6266750438 0.5914137861 0.7500000000 0.2350013977 3.8295024410 1.7929481027 9.2982087355 0.2686907416 0.2500000000 0.2055173375 10.5202252086 1.7929481027 9.1271869723 0.7364665807 0.2500000000 0.2019386086 0.0647684791 1.7929481027 6.8599130315 0.0052252877 0.2500000000 0.1515417339 7.0206974041 1.7929481027 6.1843794693 0.4914922118 0.2500000000 0.1368259190 -0.0002011632 5.3788443080 4.2003718120 0.0004126457 0.7500000000 0.0927888563 7.1661948499 5.3788443080 3.5988759904 0.5014022541 0.7500000000 0.0797148496 3.3885672569 5.3788443080 1.3005012323 0.2370495346 0.7500000000 0.0288298039 10.9269480786 5.3788443080 1.2866069337 0.7641067845 0.7500000000 0.0287473631 9.9139999315 1.7929481027 33.2043543123 0.6965272824 0.2500000000 0.7338003660 5.7935947685 1.7929481027 34.6221926025 0.4085862139 0.2500000000 0.7649986023 10.4074869762 5.3788443080 35.9506589108 0.7313092584 0.7500000000 0.7944826625 3.7167642086 5.3788443080 36.1216806740 0.2635334193 0.7500000000 0.7980613914 -0.1305429464 5.3788443080 38.4082359266 -0.0052252877 0.7500000000 0.8484582661 7.2162920131 5.3788443080 39.0644881770 0.5085077882 0.7500000000 0.8631740810 -0.0655733041 1.7929481027 41.0677771462 -0.0004126457 0.2500000000 0.9072111437 7.0707945673 1.7929481027 41.6499916559 0.4985977459 0.2500000000 0.9202851504 10.8484221603 1.7929481027 43.9483664140 0.7629504654 0.2500000000 0.9711701961 3.3100413386 1.7929481027 43.9622607126 0.2358932155 0.2500000000 0.9712526369 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4393 0.0000 0.0002 14.3028 -0.0000 -0.0658 0.0000 0.8761 0.0000 -0.0000 7.1718 0.0000 0.0006 -0.0000 0.1388 -0.0193 -0.0000 45.2681 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.30278 a2= 7.17179 a3= 45.26820 a.u. a = 90.00000 b = 90.16049 g = 90.00000 deg. axis angle 19.40755 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4393 0.0000 0.0002 14.3028 -0.0000 -0.0658 0.0000 0.8761 0.0000 -0.0000 7.1718 0.0000 0.0006 -0.0000 0.1388 -0.0193 -0.0000 45.2681 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.322989486 5.378844308 12.044513334 0.000000000 2 8.443394649 5.378844308 10.626675044 0.000000000 3 3.829502441 1.792948103 9.298208736 0.000000000 4 10.520225209 1.792948103 9.127186972 0.000000000 5 0.064768479 1.792948103 6.859913032 0.000000000 6 7.020697404 1.792948103 6.184379469 0.000000000 7 -0.000201163 5.378844308 4.200371812 0.000000000 8 7.166194850 5.378844308 3.598875990 0.000000000 9 3.388567257 5.378844308 1.300501232 0.000000000 10 10.926948079 5.378844308 1.286606934 0.000000000 11 9.913999931 1.792948103 33.204354312 0.000000000 12 5.793594768 1.792948103 34.622192603 0.000000000 13 10.407486976 5.378844308 35.950658911 0.000000000 14 3.716764209 5.378844308 36.121680674 0.000000000 15 -0.130542946 5.378844308 38.408235927 0.000000000 16 7.216292013 5.378844308 39.064488177 0.000000000 17 -0.065573304 1.792948103 41.067777146 0.000000000 18 7.070794567 1.792948103 41.649991656 0.000000000 19 10.848422160 1.792948103 43.948366414 0.000000000 20 3.310041339 1.792948103 43.962260713 0.000000000 === Symmetrized internal coordinates === 1 0.303472718 0.750000000 0.266199634 2 0.591413786 0.750000000 0.235001398 3 0.268690742 0.250000000 0.205517337 4 0.736466581 0.250000000 0.201938609 5 0.005225288 0.250000000 0.151541734 6 0.491492212 0.250000000 0.136825919 7 0.000412646 0.750000000 0.092788856 8 0.501402254 0.750000000 0.079714850 9 0.237049535 0.750000000 0.028829804 10 0.764106784 0.750000000 0.028747363 11 0.696527282 0.250000000 0.733800366 12 0.408586214 0.250000000 0.764998602 13 0.731309258 0.750000000 0.794482663 14 0.263533419 0.750000000 0.798061391 15 -0.005225288 0.750000000 0.848458266 16 0.508507788 0.750000000 0.863174081 17 -0.000412646 0.250000000 0.907211144 18 0.498597746 0.250000000 0.920285150 19 0.762950465 0.250000000 0.971170196 20 0.235893216 0.250000000 0.971252637 === Lattice parameters === a ,b ,c = 14.30277688 7.17179241 45.26819674 Bohr alpha,beta,gamma = 90.00000000 90.16048993 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 3.5859 0.0000 1.0000 0.0000 0.5000 0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 -0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 3.5859 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 58 KNXP,KNYP,KNZP = 19 10 58 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 58 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5039 40131 40131 !pwBS kgp_reduced = 40131 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40131 !kgp = 40131 !kgp_reduced = 40131 !|| ista_kngp, iend_kngp = 1, 2007, mp_kngp = 2007, kngp = 40131 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 781 n_rGpv = 19 10 58 mmdim = 38 20 116 !pwBS: g_list size = 38 20 116 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 190247040 81978816 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 81978944 198355520 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1097 -0.3285 0.0692 -0.2500 -0.3750 0.5000 0.5000 2 -0.1097 -0.1095 0.0692 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5041 5041 6213 !# JJT(=sum(iba)) = 10030 MEAN GRV = 3.99970900 !# pwbs kg_gamma = 0 ! iba( 1) = 4989, nbase( 4989, 1) = 6213 ! iba( 2) = 5041, nbase( 5041, 2) = 5691 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2007, mp_kgpm = 2007, kgpm = 40131 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4989 <> !|| ik = 2 iba( 2) = 5041 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002056223001 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2056223001D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40131 newldg = 13321 Ewald sum = 0.195957129187D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 13 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.85800 1 1 2 8 m_XC_cal_potential 0.08700 4 2 3 15 m_ES_Vnonlocal_W 0.04000 8 3 4 11 betar_dot_Psi 0.03400 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03200 42 5 6 2 m_PP_vanderbilt_type 0.01900 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 4 m_PP_local_part 0.01300 1 8 9 16 evolve_WFs_in_subspace 0.01200 2 9 10 12 energy_eigen_values 0.01200 4 10 11 10 modified_gram_schmidt 0.00800 4 11 12 22 m_CD_softpart 0.00700 1 12 13 23 m_CD_hardpart 0.00100 1 13 <> ---- iteration(total, unitcell, ionic, elelctronic) = 8258 217 1 1 ---- TOTAL ENERGY FOR 8258 -TH ITER= -49.802554439236 edel = 0.288024D+02 : SOLVER = SUBMAT + PKOSUGI KI= 50.950674525664 HA= 214.106347122038 XC= -21.952483917954 LO= -506.748988758712 NL= 17.884767402642 EW= 195.957129187085 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 674, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 8258) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06200 23.94 6 1 2 17 decide_correction_vector 0.05600 21.62 6 2 3 13 m_ES_WF_in_Rspace(1) 0.03900 15.06 54 3 4 20 prepare_Hloc_phi 0.03900 15.06 6 4 5 15 m_ES_Vnonlocal_W 0.03400 13.13 8 5 6 11 betar_dot_Psi 0.02600 10.04 10 6 7 8 m_XC_cal_potential 0.02400 9.27 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.79 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.25 6 9 10 22 m_CD_softpart 0.00800 3.09 1 10 Total cputime of ( 8258 )-th iteration 0.25900 / 1792.223 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8259 217 1 2 ---- TOTAL ENERGY FOR 8259 -TH ITER= -76.183834465126 edel = -0.263813D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.614703731103 HA= 288.990808995068 XC= -24.229161119667 LO= -590.266936000951 NL= 20.749620742235 EW= 195.957129187085 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 128, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8260 217 1 3 ---- TOTAL ENERGY FOR 8260 -TH ITER= -77.843011017432 edel = -0.165918D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.637342941840 HA= 286.756432594390 XC= -24.374492025655 LO= -587.451966896968 NL= 19.632543181875 EW= 195.957129187085 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8261 217 1 4 ---- TOTAL ENERGY FOR 8261 -TH ITER= -78.221679294495 edel = -0.378668D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.212974011409 HA= 284.871100283115 XC= -24.274821047937 LO= -584.889804913103 NL= 18.901743184936 EW= 195.957129187085 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8262 217 1 5 ---- TOTAL ENERGY FOR 8262 -TH ITER= -78.435781024027 edel = -0.214102D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.308966184565 HA= 281.807648717655 XC= -23.952952708939 LO= -580.174673812933 NL= 17.618101408539 EW= 195.957129187085 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8263 217 1 6 ---- TOTAL ENERGY FOR 8263 -TH ITER= -78.462618373085 edel = -0.268373D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.344527359019 HA= 281.299492573995 XC= -23.963400233384 LO= -579.717339816985 NL= 17.616972557186 EW= 195.957129187085 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8264 217 1 7 ---- TOTAL ENERGY FOR 8264 -TH ITER= -78.526439420787 edel = -0.638210D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.294052433523 HA= 278.932051129847 XC= -23.946222502023 LO= -577.235087888846 NL= 17.471638219627 EW= 195.957129187085 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 8264) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06200 22.88 6 1 2 17 decide_correction_vector 0.05400 19.93 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04600 16.97 54 3 4 20 prepare_Hloc_phi 0.04000 14.76 6 4 5 15 m_ES_Vnonlocal_W 0.03800 14.02 8 5 6 8 m_XC_cal_potential 0.03300 12.18 2 6 7 11 betar_dot_Psi 0.02000 7.38 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.54 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.43 6 9 10 22 m_CD_softpart 0.00900 3.32 1 10 Total cputime of ( 8264 )-th iteration 0.27100 / 1793.790 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8265 217 1 8 ---- TOTAL ENERGY FOR 8265 -TH ITER= -78.544369027874 edel = -0.179296D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.235025986033 HA= 278.089022573714 XC= -23.924776556287 LO= -576.325405623997 NL= 17.424635405578 EW= 195.957129187085 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 186, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 8265) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06400 24.62 6 1 2 17 decide_correction_vector 0.05600 21.54 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04000 15.38 54 3 4 20 prepare_Hloc_phi 0.03800 14.62 6 4 5 15 m_ES_Vnonlocal_W 0.03600 13.85 8 5 6 11 betar_dot_Psi 0.02500 9.62 10 6 7 8 m_XC_cal_potential 0.02400 9.23 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.77 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01000 3.85 6 9 10 22 m_CD_softpart 0.00700 2.69 1 10 Total cputime of ( 8265 )-th iteration 0.26000 / 1794.050 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8266 217 1 9 ---- TOTAL ENERGY FOR 8266 -TH ITER= -78.580912048725 edel = -0.365430D-01 : SOLVER = SUBMAT + RMM3 KI= 30.167973007580 HA= 275.637971960722 XC= -23.898714162340 LO= -573.859929246690 NL= 17.414657204918 EW= 195.957129187085 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1328, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 8266) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03400 21.66 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02900 18.47 36 2 3 8 m_XC_cal_potential 0.02400 15.29 2 3 4 11 betar_dot_Psi 0.02200 14.01 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.55 2 5 6 10 modified_gram_schmidt 0.01100 7.01 2 6 7 22 m_CD_softpart 0.00700 4.46 1 7 8 12 energy_eigen_values 0.00600 3.82 2 8 9 23 m_CD_hardpart 0.00100 0.64 1 9 Total cputime of ( 8266 )-th iteration 0.15700 / 1794.207 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8267 217 1 10 ---- TOTAL ENERGY FOR 8267 -TH ITER= -78.592101623123 edel = -0.111896D-01 : SOLVER = SUBMAT + RMM3 KI= 30.129032477494 HA= 274.355986130904 XC= -23.884499955069 LO= -572.551157657256 NL= 17.401408193718 EW= 195.957129187085 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1185, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8268 217 1 11 ---- TOTAL ENERGY FOR 8268 -TH ITER= -78.595555791770 edel = -0.345417D-02 : SOLVER = SUBMAT + RMM3 KI= 30.129625072190 HA= 274.140447349983 XC= -23.883234588578 LO= -572.343787194283 NL= 17.404264381833 EW= 195.957129187085 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2929, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8269 217 1 12 ---- TOTAL ENERGY FOR 8269 -TH ITER= -78.599127116629 edel = -0.357132D-02 : SOLVER = SUBMAT + RMM3 KI= 30.119542309192 HA= 273.299432856533 XC= -23.879133423469 LO= -571.499712980383 NL= 17.403614934413 EW= 195.957129187085 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3391, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 8269) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 20.00 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02800 16.97 36 2 3 8 m_XC_cal_potential 0.02400 14.55 2 3 4 11 betar_dot_Psi 0.02300 13.94 10 4 5 10 modified_gram_schmidt 0.01800 10.91 2 5 6 16 evolve_WFs_in_subspace 0.01500 9.09 2 6 7 22 m_CD_softpart 0.00700 4.24 1 7 8 12 energy_eigen_values 0.00600 3.64 2 8 9 25 m_CD_mix_pulay 0.00100 0.61 1 9 Total cputime of ( 8269 )-th iteration 0.16500 / 1794.687 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8270 217 1 13 ---- TOTAL ENERGY FOR 8270 -TH ITER= -78.603284962250 edel = -0.415785D-02 : SOLVER = SUBMAT + RMM3 KI= 30.092273143345 HA= 272.622834213061 XC= -23.868406583315 LO= -570.807153565734 NL= 17.400038643307 EW= 195.957129187085 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3990, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 8270) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03400 21.66 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02700 17.20 36 2 3 11 betar_dot_Psi 0.02300 14.65 10 3 4 8 m_XC_cal_potential 0.02300 14.65 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.55 2 5 6 10 modified_gram_schmidt 0.01100 7.01 2 6 7 22 m_CD_softpart 0.00700 4.46 1 7 8 12 energy_eigen_values 0.00500 3.18 2 8 9 23 m_CD_hardpart 0.00100 0.64 1 9 Total cputime of ( 8270 )-th iteration 0.15700 / 1794.844 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8271 217 1 14 ---- TOTAL ENERGY FOR 8271 -TH ITER= -78.604309759509 edel = -0.102480D-02 : SOLVER = SUBMAT + RMM3 KI= 30.067050942599 HA= 272.203689829958 XC= -23.857999266149 LO= -570.357611325889 NL= 17.383430872886 EW= 195.957129187085 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2712, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8272 217 1 15 ---- TOTAL ENERGY FOR 8272 -TH ITER= -78.604722501872 edel = -0.412742D-03 : SOLVER = SUBMAT + RMM3 KI= 30.053967024996 HA= 272.011702730064 XC= -23.853483879137 LO= -570.147844347790 NL= 17.373806782910 EW= 195.957129187085 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2365, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8273 217 1 16 ---- TOTAL ENERGY FOR 8273 -TH ITER= -78.604864577171 edel = -0.142075D-03 : SOLVER = SUBMAT + RMM3 KI= 30.048398533931 HA= 271.888180977807 XC= -23.851592040698 LO= -570.018184423207 NL= 17.371203187909 EW= 195.957129187085 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8274 217 1 17 ---- TOTAL ENERGY FOR 8274 -TH ITER= -78.604910604365 edel = -0.460272D-04 : SOLVER = SUBMAT + RMM3 KI= 30.048512049674 HA= 271.935084444674 XC= -23.851885596752 LO= -570.065759911147 NL= 17.372009222101 EW= 195.957129187085 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8275 217 1 18 ---- TOTAL ENERGY FOR 8275 -TH ITER= -78.604941032016 edel = -0.304277D-04 : SOLVER = SUBMAT + RMM3 KI= 30.045491903440 HA= 271.850889444422 XC= -23.850720683654 LO= -569.978362176592 NL= 17.370631293283 EW= 195.957129187085 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8276 217 1 19 ---- TOTAL ENERGY FOR 8276 -TH ITER= -78.604953544082 edel = -0.125121D-04 : SOLVER = SUBMAT + RMM3 KI= 30.045551233460 HA= 271.842545942600 XC= -23.850631716492 LO= -569.971439324180 NL= 17.371891133445 EW= 195.957129187085 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8277 217 1 20 ---- TOTAL ENERGY FOR 8277 -TH ITER= -78.604956219998 edel = -0.267592D-05 : SOLVER = SUBMAT + RMM3 KI= 30.044368655197 HA= 271.802158116014 XC= -23.850108486835 LO= -569.929774369948 NL= 17.371270678488 EW= 195.957129187085 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8278 217 1 21 ---- TOTAL ENERGY FOR 8278 -TH ITER= -78.604958571397 edel = -0.235140D-05 : SOLVER = SUBMAT + RMM3 KI= 30.044822514899 HA= 271.802230390287 XC= -23.850308851624 LO= -569.930358464874 NL= 17.371526652829 EW= 195.957129187085 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8279 217 1 22 ---- TOTAL ENERGY FOR 8279 -TH ITER= -78.604959074528 edel = -0.503131D-06 : SOLVER = SUBMAT + RMM3 KI= 30.044849885532 HA= 271.799087235713 XC= -23.850306017134 LO= -569.927220042775 NL= 17.371500677051 EW= 195.957129187085 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8280 217 1 23 ---- TOTAL ENERGY FOR 8280 -TH ITER= -78.604959605001 edel = -0.530473D-06 : SOLVER = SUBMAT + RMM3 KI= 30.044870188731 HA= 271.804423629981 XC= -23.850312951147 LO= -569.932562255975 NL= 17.371492596323 EW= 195.957129187085 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8281 217 1 24 ---- TOTAL ENERGY FOR 8281 -TH ITER= -78.604959864599 edel = -0.259598D-06 : SOLVER = SUBMAT + RMM3 KI= 30.044875440598 HA= 271.809961621893 XC= -23.850316437573 LO= -569.938087975669 NL= 17.371478299066 EW= 195.957129187085 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8282 217 1 25 ---- TOTAL ENERGY FOR 8282 -TH ITER= -78.604959991116 edel = -0.126517D-06 : SOLVER = SUBMAT + RMM3 KI= 30.044773451416 HA= 271.808817250428 XC= -23.850276703300 LO= -569.936842769796 NL= 17.371439593051 EW= 195.957129187085 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8283 217 1 26 ---- TOTAL ENERGY FOR 8283 -TH ITER= -78.604960052423 edel = -0.613077D-07 : SOLVER = SUBMAT + RMM3 KI= 30.044686677691 HA= 271.809738297836 XC= -23.850243572703 LO= -569.937669039400 NL= 17.371398397068 EW= 195.957129187085 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8284 217 1 27 ---- TOTAL ENERGY FOR 8284 -TH ITER= -78.604960078817 edel = -0.263937D-07 : SOLVER = SUBMAT + RMM3 KI= 30.044681931919 HA= 271.809673373093 XC= -23.850241320560 LO= -569.937605764023 NL= 17.371402513669 EW= 195.957129187085 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8285 217 1 28 ---- TOTAL ENERGY FOR 8285 -TH ITER= -78.604960091609 edel = -0.127917D-07 : SOLVER = SUBMAT + RMM3 KI= 30.044690141709 HA= 271.809272785944 XC= -23.850244567531 LO= -569.937214581683 NL= 17.371406942867 EW= 195.957129187085 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8286 217 1 29 ---- TOTAL ENERGY FOR 8286 -TH ITER= -78.604960099968 edel = -0.835895D-08 : SOLVER = SUBMAT + RMM3 KI= 30.044681020901 HA= 271.809070929845 XC= -23.850240632933 LO= -569.937006997302 NL= 17.371406392436 EW= 195.957129187085 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8287 217 1 30 ---- TOTAL ENERGY FOR 8287 -TH ITER= -78.604960103754 edel = -0.378635D-08 : SOLVER = SUBMAT + RMM3 KI= 30.044681682072 HA= 271.808978237817 XC= -23.850240531605 LO= -569.936915820611 NL= 17.371407141487 EW= 195.957129187085 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8288 217 1 31 ---- TOTAL ENERGY FOR 8288 -TH ITER= -78.604960112641 edel = -0.888713D-08 : SOLVER = SUBMAT + RMM3 KI= 30.044683749061 HA= 271.809012826516 XC= -23.850241278760 LO= -569.936953199844 NL= 17.371408603300 EW= 195.957129187085 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8289 217 1 32 ---- TOTAL ENERGY FOR 8289 -TH ITER= -78.604960114004 edel = -0.136323D-08 : SOLVER = SUBMAT + RMM3 KI= 30.044680060275 HA= 271.808937237080 XC= -23.850239710076 LO= -569.936872034127 NL= 17.371405145758 EW= 195.957129187085 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1363D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.101314796219D-02 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 8289 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.322989 5.378844 12.044513 0.000027 0.000000 0.001013 0.001013 !forc 2 11 9.914000 1.792948 33.204354 -0.000027 0.000000 -0.001013 0.001013 !forc 3 2 8.443395 5.378844 10.626675 -0.000070 0.000000 0.000790 0.000793 !forc 4 12 5.793595 1.792948 34.622193 0.000070 0.000000 -0.000790 0.000793 !forc 5 3 3.829502 1.792948 9.298209 -0.000009 0.000000 0.000733 0.000733 !forc 6 13 10.407487 5.378844 35.950659 0.000009 0.000000 -0.000733 0.000733 !forc 7 4 10.520225 1.792948 9.127187 -0.000035 0.000000 0.000699 0.000700 !forc 8 14 3.716764 5.378844 36.121681 0.000035 0.000000 -0.000699 0.000700 !forc 9 5 0.064768 1.792948 6.859913 -0.000018 0.000000 0.000588 0.000588 !forc 10 15 -0.130543 5.378844 38.408236 0.000018 0.000000 -0.000588 0.000588 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 40131 newldg = 13321 Ewald sum = 0.195763054281D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 8289) >> no id subroutine name time(sec) r(%) count no(2) 1 8 m_XC_cal_potential 0.03600 17.65 3 1 2 13 m_ES_WF_in_Rspace(1) 0.03500 17.16 42 2 3 15 m_ES_Vnonlocal_W 0.03300 16.18 8 3 4 11 betar_dot_Psi 0.02900 14.22 12 4 5 26 m_Force_term_drv_of_flmt 0.01600 7.84 1 5 6 16 evolve_WFs_in_subspace 0.01500 7.35 2 6 7 10 modified_gram_schmidt 0.01300 6.37 4 7 8 12 energy_eigen_values 0.01100 5.39 4 8 9 22 m_CD_softpart 0.00700 3.43 1 9 10 25 m_CD_mix_pulay 0.00100 0.49 1 10 Total cputime of ( 8289 )-th iteration 0.20400 / 1797.891 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8290 217 2 1 ---- TOTAL ENERGY FOR 8290 -TH ITER= -78.604983723068 edel = -0.236091D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.041442260998 HA= 271.616557682446 XC= -23.848906277266 LO= -569.547451658075 NL= 17.370319987698 EW= 195.763054281130 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 8290) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06300 23.25 6 1 2 17 decide_correction_vector 0.06000 22.14 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04500 16.61 54 3 4 20 prepare_Hloc_phi 0.04400 16.24 6 4 5 15 m_ES_Vnonlocal_W 0.03700 13.65 8 5 6 11 betar_dot_Psi 0.02600 9.59 10 6 7 8 m_XC_cal_potential 0.02400 8.86 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.54 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.06 6 9 10 22 m_CD_softpart 0.00700 2.58 1 10 Total cputime of ( 8290 )-th iteration 0.27100 / 1798.162 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8291 217 2 2 ---- TOTAL ENERGY FOR 8291 -TH ITER= -78.604983782618 edel = -0.595498D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.041336229407 HA= 271.608055322246 XC= -23.848871906929 LO= -569.539001750495 NL= 17.370444042022 EW= 195.763054281130 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8292 217 2 3 ---- TOTAL ENERGY FOR 8292 -TH ITER= -78.604983875715 edel = -0.930965D-07 : SOLVER = SUBMAT + RMM3 KI= 30.041389113583 HA= 271.610195838740 XC= -23.848894871464 LO= -569.541215381915 NL= 17.370487144212 EW= 195.763054281130 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 8292) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 21.02 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02700 17.20 36 2 3 11 betar_dot_Psi 0.02500 15.92 10 3 4 8 m_XC_cal_potential 0.02400 15.29 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.55 2 5 6 10 modified_gram_schmidt 0.01000 6.37 2 6 7 22 m_CD_softpart 0.00700 4.46 1 7 8 12 energy_eigen_values 0.00500 3.18 2 8 9 23 m_CD_hardpart 0.00100 0.64 1 9 Total cputime of ( 8292 )-th iteration 0.15700 / 1798.582 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8293 217 2 4 ---- TOTAL ENERGY FOR 8293 -TH ITER= -78.604983942976 edel = -0.672618D-07 : SOLVER = SUBMAT + RMM3 KI= 30.041437384115 HA= 271.612760355147 XC= -23.848911966763 LO= -569.543834327808 NL= 17.370510331202 EW= 195.763054281130 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8294 217 2 5 ---- TOTAL ENERGY FOR 8294 -TH ITER= -78.604983988726 edel = -0.457493D-07 : SOLVER = SUBMAT + RMM3 KI= 30.041514284580 HA= 271.617558066226 XC= -23.848940655784 LO= -569.548734378491 NL= 17.370564413613 EW= 195.763054281130 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8295 217 2 6 ---- TOTAL ENERGY FOR 8295 -TH ITER= -78.604983990827 edel = -0.210130D-08 : SOLVER = SUBMAT + RMM3 KI= 30.041511604803 HA= 271.617485185908 XC= -23.848938595980 LO= -569.548661672881 NL= 17.370565206192 EW= 195.763054281130 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8296 217 2 7 ---- TOTAL ENERGY FOR 8296 -TH ITER= -78.604983991040 edel = -0.212708D-09 : SOLVER = SUBMAT + RMM3 KI= 30.041514139461 HA= 271.617565951015 XC= -23.848939107632 LO= -569.548750512737 NL= 17.370571257723 EW= 195.763054281130 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.2127D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.948195126248D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 8296 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.323083 5.378844 12.048058 0.000004 0.000000 0.000948 0.000948 !forc 2 11 9.913907 1.792948 33.200810 -0.000004 0.000000 -0.000948 0.000948 !forc 3 2 8.443149 5.378844 10.629440 -0.000047 0.000000 0.000753 0.000755 !forc 4 12 5.793840 1.792948 34.619428 0.000047 0.000000 -0.000753 0.000755 !forc 5 3 3.829470 1.792948 9.300774 0.000015 0.000000 0.000732 0.000732 !forc 6 13 10.407520 5.378844 35.948094 -0.000015 0.000000 -0.000732 0.000732 !forc 7 4 10.520102 1.792948 9.129633 -0.000053 0.000000 0.000664 0.000666 !forc 8 14 3.716887 5.378844 36.119235 0.000053 0.000000 -0.000664 0.000666 !forc 9 5 0.064704 1.792948 6.861970 -0.000021 0.000000 0.000543 0.000543 !forc 10 15 -0.130479 5.378844 38.406179 0.000021 0.000000 -0.000543 0.000543 STRESS TENSOR KI 0.0042738934 -0.0000000000 0.0000092697 -0.0000000000 0.0043108935 -0.0000000000 0.0000092697 -0.0000000000 0.0043545567 STRESS TENSOR G1 -0.0004251007 0.0000000000 -0.0000045563 0.0000000000 -0.0004234442 0.0000000000 -0.0000045563 0.0000000000 -0.0004351545 STRESS TENSOR G2 0.0003012674 -0.0000000000 0.0000030206 -0.0000000000 0.0003011909 -0.0000000000 0.0000030206 -0.0000000000 0.0003073087 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014496599 0.0000000000 -0.0000000000 0.0000000000 -0.0014496599 0.0000000000 -0.0000000000 0.0000000000 -0.0014496599 STRESS TENSOR XC -0.0015734933 0.0000000000 -0.0000015357 0.0000000000 -0.0015719133 0.0000000000 -0.0000015357 0.0000000000 -0.0015775057 STRESS TENSOR LO -0.1181233221 0.0000000000 0.0010284830 0.0000000000 -0.1201531958 0.0000000000 0.0010284830 0.0000000000 0.1136917704 STRESS TENSOR HA 0.0569439789 -0.0000000000 -0.0003299735 -0.0000000000 0.0577887677 -0.0000000000 -0.0003299735 -0.0000000000 -0.0562376872 STRESS TENSOR NL 0.0052448983 -0.0000000000 -0.0000535000 -0.0000000000 0.0052518967 -0.0000000000 -0.0000535000 -0.0000000000 0.0052153973 STRESS TENSOR EW 0.0532236623 -0.0000000000 -0.0006529993 -0.0000000000 0.0543846919 -0.0000000000 -0.0006529993 -0.0000000000 -0.0654492702 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000103824 -0.0000000000 -0.0000002558 -0.0000000000 0.0000111409 0.0000000000 -0.0000002558 0.0000000000 -0.0000027387 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000103824 -0.0000000000 -0.0000002558 -0.0000000000 0.0000111409 0.0000000000 -0.0000002558 0.0000000000 -0.0000027387 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.32308282 5.37884431 12.04805812 0.3034796 0.7500000 0.2662779 !ion 2 8.44314899 5.37884431 10.62943970 0.5913969 0.7500000 0.2350625 !ion 3 3.82946975 1.79294810 9.30077358 0.2686887 0.2500000 0.2055740 !ion 4 10.52010195 1.79294810 9.12963277 0.7364582 0.2500000 0.2019926 !ion 5 0.06470439 1.79294810 6.86197006 0.0052210 0.2500000 0.1515872 !ion 6 7.02061766 1.79294810 6.18614587 0.4914868 0.2500000 0.1368649 !ion 7 -0.00027537 5.37884431 4.20149533 0.0004076 0.7500000 0.0928137 !ion 8 7.16619574 5.37884431 3.59974871 0.5014024 0.7500000 0.0797341 !ion 9 3.38857874 5.37884431 1.30100103 0.2370504 0.7500000 0.0288408 !ion 10 10.92694661 5.37884431 1.28701282 0.7641067 0.7500000 0.0287563 !ion 11 9.91390660 1.79294810 33.20080952 0.6965204 0.2500000 0.7337221 !ion 12 5.79384042 1.79294810 34.61942795 0.4086031 0.2500000 0.7649375 !ion 13 10.40751967 5.37884431 35.94809406 0.7313113 0.7500000 0.7944260 !ion 14 3.71688747 5.37884431 36.11923488 0.2635418 0.7500000 0.7980074 !ion 15 -0.13047886 5.37884431 38.40617889 -0.0052210 0.7500000 0.8484128 !ion 16 7.21637175 5.37884431 39.06272178 0.5085132 0.7500000 0.8631351 !ion 17 -0.06549910 1.79294810 41.06665362 -0.0004076 0.2500000 0.9071863 !ion 18 7.07079368 1.79294810 41.64911894 0.4985976 0.2500000 0.9202659 !ion 19 10.84841068 1.79294810 43.94786662 0.7629496 0.2500000 0.9711592 !ion 20 3.31004281 1.79294810 43.96185483 0.2358933 0.2500000 0.9712437 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05834546 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.008929 0.020167 0.027114 0.074426 0.085711 0.102105 ik = 2 0.032998 0.046114 0.052767 0.102830 0.104286 0.133685 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07400 3 1 2 15 m_ES_Vnonlocal_W 0.03400 8 2 3 13 m_ES_WF_in_Rspace(1) 0.03200 36 3 4 11 betar_dot_Psi 0.02700 10 4 5 16 evolve_WFs_in_subspace 0.02000 2 5 6 26 m_Force_term_drv_of_flmt 0.01500 1 6 7 10 modified_gram_schmidt 0.01000 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00500 2 9 10 28 m_Force_term_Elocal_and_Epc 0.00100 1 10 11 30 m_CD_wd_chgq 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303480 0.750000 0.266278 4.3231 5.3788 12.0481 1 1 1 !** 2 0.591397 0.750000 0.235062 8.4431 5.3788 10.6294 1 1 1 !** 3 0.268689 0.250000 0.205574 3.8295 1.7929 9.3008 1 1 1 !** 4 0.736458 0.250000 0.201993 10.5201 1.7929 9.1296 1 1 1 !** 5 0.005221 0.250000 0.151587 0.0647 1.7929 6.8620 1 1 1 !** 6 0.491487 0.250000 0.136865 7.0206 1.7929 6.1861 1 1 1 !** 7 0.000408 0.750000 0.092814 -0.0003 5.3788 4.2015 1 1 1 !** 8 0.501402 0.750000 0.079734 7.1662 5.3788 3.5997 1 1 1 !** 9 0.237050 0.750000 0.028841 3.3886 5.3788 1.3010 1 1 1 !** 10 0.764107 0.750000 0.028756 10.9269 5.3788 1.2870 1 1 1 !** 11 0.696520 0.250000 0.733722 9.9139 1.7929 33.2008 1 1 1 !** 12 0.408603 0.250000 0.764938 5.7938 1.7929 34.6194 1 1 1 !** 13 0.731311 0.750000 0.794426 10.4075 5.3788 35.9481 1 1 1 !** 14 0.263542 0.750000 0.798007 3.7169 5.3788 36.1192 1 1 1 !** 15 -0.005221 0.750000 0.848413 -0.1305 5.3788 38.4062 1 1 1 !** 16 0.508513 0.750000 0.863135 7.2164 5.3788 39.0627 1 1 1 !** 17 -0.000408 0.250000 0.907186 -0.0655 1.7929 41.0667 1 1 1 !** 18 0.498598 0.250000 0.920266 7.0708 1.7929 41.6491 1 1 1 !** 19 0.762950 0.250000 0.971159 10.8484 1.7929 43.9479 1 1 1 !** 20 0.235893 0.250000 0.971244 3.3100 1.7929 43.9619 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.3027638845 -0.0000000000 -0.0192813119 b_vector -0.0000000000 7.1717924106 -0.0000000000 c_vector -0.0657744673 0.0000000000 45.2681489582 -- stress tensor obtained from iteration_unit_cell 217 -- -0.0000103824 -0.0000000000 -0.0000002558 -0.0000000000 0.0000111409 0.0000000000 -0.0000002558 0.0000000000 -0.0000027387 -- current cps and pos -- 4.3230828195 5.3788443080 12.0480581234 0.3034796033 0.7500000000 0.2662779434 8.4431489929 5.3788443080 10.6294396976 0.5913968915 0.7500000000 0.2350624634 3.8294697475 1.7929481027 9.3007735827 0.2686887163 0.2500000000 0.2055739956 10.5201019455 1.7929481027 9.1296327697 0.7364582111 0.2500000000 0.2019926341 0.0647043925 1.7929481027 6.8619700649 0.0052210159 0.2500000000 0.1515871731 7.0206176650 1.7929481027 6.1861458650 0.4914868161 0.2500000000 0.1368649374 -0.0002753677 5.3788443080 4.2014953343 0.0004075717 0.7500000000 0.0928136734 7.1661957413 5.3788443080 3.5997487069 0.5014024051 0.7500000000 0.0797341284 3.3885787362 5.3788443080 1.3010010267 0.2370503879 0.7500000000 0.0288408450 10.9269466114 5.3788443080 1.2870128208 0.7641067231 0.7500000000 0.0287563294 9.9139065977 1.7929481027 33.2008095229 0.6965203967 0.2500000000 0.7337220566 5.7938404243 1.7929481027 34.6194279487 0.4086031085 0.2500000000 0.7649375366 10.4075196697 5.3788443080 35.9480940636 0.7313112837 0.7500000000 0.7944260044 3.7168874717 5.3788443080 36.1192348767 0.2635417889 0.7500000000 0.7980073659 -0.1304788598 5.3788443080 38.4061788932 -0.0052210159 0.7500000000 0.8484128269 7.2163717522 5.3788443080 39.0627217813 0.5085131839 0.7500000000 0.8631350626 -0.0654990996 1.7929481027 41.0666536238 -0.0004075717 0.2500000000 0.9071863266 7.0707936759 1.7929481027 41.6491189394 0.4985975949 0.2500000000 0.9202658716 10.8484106810 1.7929481027 43.9478666196 0.7629496121 0.2500000000 0.9711591550 3.3100428058 1.7929481027 43.9618548255 0.2358932769 0.2500000000 0.9712436706 -- max. stress : 0.0000111409 -- -- force acting on the unit cell -- a_vector -0.0001484920 -0.0000000000 -0.0000036064 b_vector 0.0000000000 0.0000798999 0.0000000000 c_vector -0.0000108984 0.0000000000 -0.0001239581 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0010240630 -0.0000000000 0.0001037408 b_vector -0.0000000000 -0.0005022179 0.0000000000 c_vector 0.0003102293 -0.0000000000 -0.0099469490 max: 0.0099469490 -- new lattice -- a_vector 14.3037879475 -0.0000000000 -0.0191775711 b_vector -0.0000000000 7.1712901927 -0.0000000000 c_vector -0.0654642379 0.0000000000 45.2582020092 -- new cps and pos -- 4.3234762089 5.3784676445 12.0454409535 0.3034796033 0.7500000000 0.2662779434 8.4438275439 5.3784676445 10.6271628953 0.5913968915 0.7500000000 0.2350624634 3.8298086768 1.7928225482 9.2987566226 0.2686887163 0.2500000000 0.2055739956 10.5209187892 1.7928225482 9.1276999600 0.7364582111 0.2500000000 0.2019926341 0.0647567659 1.7928225482 6.8604627767 0.0052210159 0.2500000000 0.1515871731 7.0211634379 1.7928225482 6.1848354637 0.4914868161 0.2500000000 0.1368649374 -0.0002461568 5.3784676445 4.2005721638 0.0004075717 0.7500000000 0.0928136734 7.1667339449 5.3784676445 3.5990076115 0.5014024051 0.7500000000 0.0797341284 3.3888304380 5.3784676445 1.3007387401 0.2370503879 0.7500000000 0.0288408450 10.9277380259 5.3784676445 1.2868060521 0.7641067231 0.7500000000 0.0287563294 9.9148475006 1.7928225482 33.1935834847 0.6965203967 0.2500000000 0.7337220566 5.7944961656 1.7928225482 34.6118615429 0.4086031085 0.2500000000 0.7649375366 10.4085150328 5.3784676445 35.9402678155 0.7313112837 0.7500000000 0.7944260044 3.7174049204 5.3784676445 36.1113244782 0.2635417889 0.7500000000 0.7980073659 -0.1302210039 5.3784676445 38.3977392325 -0.0052210159 0.7500000000 0.8484128269 7.2171602716 5.3784676445 39.0541889745 0.5085131839 0.7500000000 0.8631350626 -0.0652180812 1.7928225482 41.0576298455 -0.0004075717 0.2500000000 0.9071863266 7.0715897647 1.7928225482 41.6400168266 0.4985975949 0.2500000000 0.9202658716 10.8494932715 1.7928225482 43.9382856981 0.7629496121 0.2500000000 0.9711591550 3.3105856837 1.7928225482 43.9522183860 0.2358932769 0.2500000000 0.9712436706 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4393 0.0000 0.0002 14.3038 -0.0000 -0.0655 0.0000 0.8762 0.0000 -0.0000 7.1713 0.0000 0.0006 -0.0000 0.1388 -0.0192 -0.0000 45.2582 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.30380 a2= 7.17129 a3= 45.25825 a.u. a = 90.00000 b = 90.15969 g = 90.00000 deg. axis angle 19.41255 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4393 0.0000 0.0002 14.3038 -0.0000 -0.0655 0.0000 0.8762 0.0000 -0.0000 7.1713 0.0000 0.0006 -0.0000 0.1388 -0.0192 -0.0000 45.2582 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.323476209 5.378467645 12.045440953 0.000000000 2 8.443827544 5.378467645 10.627162895 0.000000000 3 3.829808677 1.792822548 9.298756623 0.000000000 4 10.520918789 1.792822548 9.127699960 0.000000000 5 0.064756766 1.792822548 6.860462777 0.000000000 6 7.021163438 1.792822548 6.184835464 0.000000000 7 -0.000246157 5.378467645 4.200572164 0.000000000 8 7.166733945 5.378467645 3.599007612 0.000000000 9 3.388830438 5.378467645 1.300738740 0.000000000 10 10.927738026 5.378467645 1.286806052 0.000000000 11 9.914847501 1.792822548 33.193583485 0.000000000 12 5.794496166 1.792822548 34.611861543 0.000000000 13 10.408515033 5.378467645 35.940267816 0.000000000 14 3.717404920 5.378467645 36.111324478 0.000000000 15 -0.130221004 5.378467645 38.397739233 0.000000000 16 7.217160272 5.378467645 39.054188974 0.000000000 17 -0.065218081 1.792822548 41.057629845 0.000000000 18 7.071589765 1.792822548 41.640016827 0.000000000 19 10.849493272 1.792822548 43.938285698 0.000000000 20 3.310585684 1.792822548 43.952218386 0.000000000 === Symmetrized internal coordinates === 1 0.303479603 0.750000000 0.266277943 2 0.591396892 0.750000000 0.235062463 3 0.268688716 0.250000000 0.205573996 4 0.736458211 0.250000000 0.201992634 5 0.005221016 0.250000000 0.151587173 6 0.491486816 0.250000000 0.136864937 7 0.000407572 0.750000000 0.092813673 8 0.501402405 0.750000000 0.079734128 9 0.237050388 0.750000000 0.028840845 10 0.764106723 0.750000000 0.028756329 11 0.696520397 0.250000000 0.733722057 12 0.408603108 0.250000000 0.764937537 13 0.731311284 0.750000000 0.794426004 14 0.263541789 0.750000000 0.798007366 15 -0.005221016 0.750000000 0.848412827 16 0.508513184 0.750000000 0.863135063 17 -0.000407572 0.250000000 0.907186327 18 0.498597595 0.250000000 0.920265872 19 0.762949612 0.250000000 0.971159155 20 0.235893277 0.250000000 0.971243671 === Lattice parameters === a ,b ,c = 14.30380080 7.17129019 45.25824935 Bohr alpha,beta,gamma = 90.00000000 90.15969441 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 3.5856 0.0000 1.0000 0.0000 0.5000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 3.5856 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 58 KNXP,KNYP,KNZP = 19 10 58 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 58 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5039 40119 40119 !pwBS kgp_reduced = 40119 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40119 !kgp = 40119 !kgp_reduced = 40119 !|| ista_kngp, iend_kngp = 1, 2006, mp_kngp = 2006, kngp = 40119 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 780 n_rGpv = 19 10 58 mmdim = 38 20 116 !pwBS: g_list size = 38 20 116 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 201654528 202499392 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 81977216 178352000 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1097 -0.3286 0.0693 -0.2500 -0.3750 0.5000 0.5000 2 -0.1097 -0.1095 0.0693 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5041 5041 6213 !# JJT(=sum(iba)) = 10027 MEAN GRV = 3.99971716 !# pwbs kg_gamma = 0 ! iba( 1) = 4986, nbase( 4986, 1) = 6213 ! iba( 2) = 5041, nbase( 5041, 2) = 5687 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2006, mp_kgpm = 2006, kgpm = 40119 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4986 <> !|| ik = 2 iba( 2) = 5041 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002056671660 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2056671660D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40119 newldg = 13321 Ewald sum = 0.195696307423D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.85400 1 1 2 8 m_XC_cal_potential 0.08600 4 2 3 13 m_ES_WF_in_Rspace(1) 0.03600 42 3 4 15 m_ES_Vnonlocal_W 0.03400 8 4 5 11 betar_dot_Psi 0.03300 12 5 6 16 evolve_WFs_in_subspace 0.02000 2 6 7 2 m_PP_vanderbilt_type 0.01800 2 7 8 26 m_Force_term_drv_of_flmt 0.01500 1 8 9 4 m_PP_local_part 0.01400 1 9 10 10 modified_gram_schmidt 0.01300 4 10 11 12 energy_eigen_values 0.01100 4 11 12 22 m_CD_softpart 0.00700 1 12 13 6 m_IS_structure_factor 0.00100 1 13 14 28 m_Force_term_Elocal_and_Epc 0.00100 1 14 15 30 m_CD_wd_chgq 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 8297 218 1 1 ---- TOTAL ENERGY FOR 8297 -TH ITER= -49.702091873660 edel = 0.289029D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.029230469975 HA= 213.573220262917 XC= -21.954961877241 LO= -505.898803274585 NL= 17.852915122174 EW= 195.696307423100 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 796, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 8297) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05900 22.69 6 1 2 17 decide_correction_vector 0.05600 21.54 6 2 3 15 m_ES_Vnonlocal_W 0.04300 16.54 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04100 15.77 54 4 5 20 prepare_Hloc_phi 0.03700 14.23 6 5 6 11 betar_dot_Psi 0.03200 12.31 10 6 7 8 m_XC_cal_potential 0.02300 8.85 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.00 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00900 3.46 6 9 10 22 m_CD_softpart 0.00700 2.69 1 10 Total cputime of ( 8297 )-th iteration 0.26000 / 1800.553 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8298 218 1 2 ---- TOTAL ENERGY FOR 8298 -TH ITER= -76.161995094965 edel = -0.264599D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.639000903855 HA= 289.072631361661 XC= -24.236739631380 LO= -590.080762314055 NL= 20.747567161854 EW= 195.696307423100 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 80, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8299 218 1 3 ---- TOTAL ENERGY FOR 8299 -TH ITER= -77.859163467185 edel = -0.169717D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.638614835042 HA= 286.070574626551 XC= -24.374894322295 LO= -586.536287912678 NL= 19.646521883094 EW= 195.696307423100 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8300 218 1 4 ---- TOTAL ENERGY FOR 8300 -TH ITER= -78.230272236143 edel = -0.371109D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.212392986131 HA= 284.406136224765 XC= -24.274884830715 LO= -584.174690775856 NL= 18.904466736431 EW= 195.696307423100 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8301 218 1 5 ---- TOTAL ENERGY FOR 8301 -TH ITER= -78.435853949303 edel = -0.205582D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.309587560240 HA= 281.566838747298 XC= -23.953256007017 LO= -579.673354595113 NL= 17.618022922190 EW= 195.696307423100 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8302 218 1 6 ---- TOTAL ENERGY FOR 8302 -TH ITER= -78.460460144854 edel = -0.246062D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.347564991949 HA= 281.127873792348 XC= -23.964378815366 LO= -579.286273908420 NL= 17.618446371536 EW= 195.696307423100 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8303 218 1 7 ---- TOTAL ENERGY FOR 8303 -TH ITER= -78.528127424464 edel = -0.676673D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.290735719940 HA= 278.609014530824 XC= -23.945112280572 LO= -576.651232840087 NL= 17.472160022330 EW= 195.696307423100 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8304 218 1 8 ---- TOTAL ENERGY FOR 8304 -TH ITER= -78.548591721617 edel = -0.204643D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.213169549251 HA= 277.585841605985 XC= -23.917019066565 LO= -575.539715685516 NL= 17.412824452128 EW= 195.696307423100 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 341, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8305 218 1 9 ---- TOTAL ENERGY FOR 8305 -TH ITER= -78.589858887410 edel = -0.412672D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.143361328691 HA= 274.487706770883 XC= -23.889941898939 LO= -572.439905677679 NL= 17.412613166534 EW= 195.696307423100 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1417, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8306 218 1 10 ---- TOTAL ENERGY FOR 8306 -TH ITER= -78.596846458809 edel = -0.698757D-02 : SOLVER = SUBMAT + PKOSUGI KI= 30.117721089053 HA= 273.485037657199 XC= -23.880634278664 LO= -571.416528490962 NL= 17.401250141466 EW= 195.696307423100 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3077, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8307 218 1 11 ---- TOTAL ENERGY FOR 8307 -TH ITER= -78.600301803059 edel = -0.345534D-02 : SOLVER = SUBMAT + RMM3 KI= 30.112944172473 HA= 273.101998419004 XC= -23.877225441590 LO= -571.038804194316 NL= 17.404477818270 EW= 195.696307423100 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3272, (node 0) = 0 << CPU Time Consumption -- TOP 8 Subroutines ( 8307) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.95 8 1 2 11 betar_dot_Psi 0.03000 18.99 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 17.09 36 3 4 8 m_XC_cal_potential 0.02300 14.56 2 4 5 16 evolve_WFs_in_subspace 0.01200 7.59 2 5 6 22 m_CD_softpart 0.00700 4.43 1 6 7 12 energy_eigen_values 0.00400 2.53 2 7 8 10 modified_gram_schmidt 0.00200 1.27 2 8 Total cputime of ( 8307 )-th iteration 0.15800 / 1803.059 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8308 218 1 12 ---- TOTAL ENERGY FOR 8308 -TH ITER= -78.602397196566 edel = -0.209539D-02 : SOLVER = SUBMAT + RMM3 KI= 30.098703374683 HA= 272.636083605197 XC= -23.871690070547 LO= -570.559535375980 NL= 17.397733846981 EW= 195.696307423100 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4148, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8309 218 1 13 ---- TOTAL ENERGY FOR 8309 -TH ITER= -78.604339846113 edel = -0.194265D-02 : SOLVER = SUBMAT + RMM3 KI= 30.070773785561 HA= 271.942965464555 XC= -23.859768158256 LO= -569.843238129325 NL= 17.388619768252 EW= 195.696307423100 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4119, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8310 218 1 14 ---- TOTAL ENERGY FOR 8310 -TH ITER= -78.604709508780 edel = -0.369663D-03 : SOLVER = SUBMAT + RMM3 KI= 30.058236867339 HA= 271.699630556685 XC= -23.854927611536 LO= -569.577784716200 NL= 17.373827971831 EW= 195.696307423100 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1801, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8311 218 1 15 ---- TOTAL ENERGY FOR 8311 -TH ITER= -78.604794390410 edel = -0.848816D-04 : SOLVER = SUBMAT + RMM3 KI= 30.053511917677 HA= 271.805277127929 XC= -23.853469127856 LO= -569.679299562153 NL= 17.372877830893 EW= 195.696307423100 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 724, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8312 218 1 16 ---- TOTAL ENERGY FOR 8312 -TH ITER= -78.604891584838 edel = -0.971944D-04 : SOLVER = SUBMAT + RMM3 KI= 30.043506000892 HA= 271.547818087553 XC= -23.849855406485 LO= -569.412122749448 NL= 17.369455059549 EW= 195.696307423100 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8313 218 1 17 ---- TOTAL ENERGY FOR 8313 -TH ITER= -78.604942821996 edel = -0.512372D-04 : SOLVER = SUBMAT + RMM3 KI= 30.043644916896 HA= 271.588607710382 XC= -23.849976195668 LO= -569.452792930457 NL= 17.369266253751 EW= 195.696307423100 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8314 218 1 18 ---- TOTAL ENERGY FOR 8314 -TH ITER= -78.604951136523 edel = -0.831453D-05 : SOLVER = SUBMAT + RMM3 KI= 30.044259325912 HA= 271.584015853279 XC= -23.850190754200 LO= -569.449989323260 NL= 17.370646338646 EW= 195.696307423100 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8315 218 1 19 ---- TOTAL ENERGY FOR 8315 -TH ITER= -78.604955067412 edel = -0.393089D-05 : SOLVER = SUBMAT + RMM3 KI= 30.044175673306 HA= 271.544382987730 XC= -23.850045341899 LO= -569.411030688469 NL= 17.371254878820 EW= 195.696307423100 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8316 218 1 20 ---- TOTAL ENERGY FOR 8316 -TH ITER= -78.604955797609 edel = -0.730197D-06 : SOLVER = SUBMAT + RMM3 KI= 30.044038380463 HA= 271.538951585395 XC= -23.849993849643 LO= -569.405369505124 NL= 17.371110168199 EW= 195.696307423100 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8317 218 1 21 ---- TOTAL ENERGY FOR 8317 -TH ITER= -78.604956615358 edel = -0.817749D-06 : SOLVER = SUBMAT + RMM3 KI= 30.044179285340 HA= 271.546672555567 XC= -23.850040002698 LO= -569.413330064001 NL= 17.371254187335 EW= 195.696307423100 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8318 218 1 22 ---- TOTAL ENERGY FOR 8318 -TH ITER= -78.604957004924 edel = -0.389566D-06 : SOLVER = SUBMAT + RMM3 KI= 30.044227514970 HA= 271.551281525798 XC= -23.850056365201 LO= -569.418010037204 NL= 17.371292933613 EW= 195.696307423100 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 8318) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 24.12 8 1 2 11 betar_dot_Psi 0.03100 18.24 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 15.88 36 3 4 8 m_XC_cal_potential 0.02400 14.12 2 4 5 16 evolve_WFs_in_subspace 0.01800 10.59 2 5 6 22 m_CD_softpart 0.00700 4.12 1 6 7 10 modified_gram_schmidt 0.00600 3.53 2 7 8 12 energy_eigen_values 0.00400 2.35 2 8 9 23 m_CD_hardpart 0.00100 0.59 1 9 10 25 m_CD_mix_pulay 0.00100 0.59 1 10 Total cputime of ( 8318 )-th iteration 0.17000 / 1804.821 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8319 218 1 23 ---- TOTAL ENERGY FOR 8319 -TH ITER= -78.604957097975 edel = -0.930514D-07 : SOLVER = SUBMAT + RMM3 KI= 30.044170179914 HA= 271.556755070370 XC= -23.850038963977 LO= -569.423376899475 NL= 17.371226092092 EW= 195.696307423100 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 8319) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.16 8 1 2 11 betar_dot_Psi 0.03100 19.50 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 18.24 36 3 4 8 m_XC_cal_potential 0.02300 14.47 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.18 2 5 6 22 m_CD_softpart 0.00700 4.40 1 6 7 12 energy_eigen_values 0.00600 3.77 2 7 8 10 modified_gram_schmidt 0.00200 1.26 2 8 9 25 m_CD_mix_pulay 0.00100 0.63 1 9 Total cputime of ( 8319 )-th iteration 0.15900 / 1804.981 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8320 218 1 24 ---- TOTAL ENERGY FOR 8320 -TH ITER= -78.604957182590 edel = -0.846147D-07 : SOLVER = SUBMAT + RMM3 KI= 30.044088022763 HA= 271.555116166845 XC= -23.850008575028 LO= -569.421655001898 NL= 17.371194781628 EW= 195.696307423100 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8321 218 1 25 ---- TOTAL ENERGY FOR 8321 -TH ITER= -78.604957221286 edel = -0.386955D-07 : SOLVER = SUBMAT + RMM3 KI= 30.044053954128 HA= 271.553731103246 XC= -23.849995413252 LO= -569.420249279849 NL= 17.371194991342 EW= 195.696307423100 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8322 218 1 26 ---- TOTAL ENERGY FOR 8322 -TH ITER= -78.604957256934 edel = -0.356480D-07 : SOLVER = SUBMAT + RMM3 KI= 30.044036745175 HA= 271.553857128082 XC= -23.849989916123 LO= -569.420362257912 NL= 17.371193620744 EW= 195.696307423100 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8323 218 1 27 ---- TOTAL ENERGY FOR 8323 -TH ITER= -78.604957260578 edel = -0.364432D-08 : SOLVER = SUBMAT + RMM3 KI= 30.044020497118 HA= 271.552742725941 XC= -23.849982782986 LO= -569.419241129934 NL= 17.371196006183 EW= 195.696307423100 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8324 218 1 28 ---- TOTAL ENERGY FOR 8324 -TH ITER= -78.604957265711 edel = -0.513320D-08 : SOLVER = SUBMAT + RMM3 KI= 30.044029372784 HA= 271.553078855952 XC= -23.849986271129 LO= -569.419587287713 NL= 17.371200641294 EW= 195.696307423100 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8325 218 1 29 ---- TOTAL ENERGY FOR 8325 -TH ITER= -78.604957268124 edel = -0.241303D-08 : SOLVER = SUBMAT + RMM3 KI= 30.044025717547 HA= 271.552820395977 XC= -23.849984682434 LO= -569.419325109850 NL= 17.371198987535 EW= 195.696307423100 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8326 218 1 30 ---- TOTAL ENERGY FOR 8326 -TH ITER= -78.604957269451 edel = -0.132715D-08 : SOLVER = SUBMAT + RMM3 KI= 30.044019769415 HA= 271.552669380668 XC= -23.849982404416 LO= -569.419167506092 NL= 17.371196067873 EW= 195.696307423100 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1327D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.991836810955D-03 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 8326 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.323476 5.378468 12.045441 0.000030 0.000000 0.000991 0.000992 !forc 2 11 9.914848 1.792823 33.193583 -0.000030 0.000000 -0.000991 0.000992 !forc 3 2 8.443828 5.378468 10.627163 -0.000077 0.000000 0.000789 0.000793 !forc 4 12 5.794496 1.792823 34.611862 0.000077 0.000000 -0.000789 0.000793 !forc 5 3 3.829809 1.792823 9.298757 -0.000008 0.000000 0.000731 0.000731 !forc 6 13 10.408515 5.378468 35.940268 0.000008 0.000000 -0.000731 0.000731 !forc 7 4 10.520919 1.792823 9.127700 -0.000032 0.000000 0.000683 0.000684 !forc 8 14 3.717405 5.378468 36.111324 0.000032 0.000000 -0.000683 0.000684 !forc 9 5 0.064757 1.792823 6.860463 -0.000018 0.000000 0.000580 0.000580 !forc 10 15 -0.130221 5.378468 38.397739 0.000018 0.000000 -0.000580 0.000580 STRESS TENSOR KI 0.0042748787 0.0000000000 0.0000092778 0.0000000000 0.0043122011 -0.0000000000 0.0000092778 -0.0000000000 0.0043561666 STRESS TENSOR G1 -0.0004251762 -0.0000000000 -0.0000045549 -0.0000000000 -0.0004235120 0.0000000000 -0.0000045549 0.0000000000 -0.0004352527 STRESS TENSOR G2 0.0003013245 0.0000000000 0.0000030197 0.0000000000 0.0003012423 -0.0000000000 0.0000030197 -0.0000000000 0.0003073809 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014500522 -0.0000000000 0.0000000000 -0.0000000000 -0.0014500522 0.0000000000 0.0000000000 0.0000000000 -0.0014500522 STRESS TENSOR XC -0.0015739039 -0.0000000000 -0.0000015353 -0.0000000000 -0.0015723219 0.0000000000 -0.0000015353 0.0000000000 -0.0015779240 STRESS TENSOR LO -0.1181208689 -0.0000000000 0.0010267782 -0.0000000000 -0.1201537364 -0.0000000000 0.0010267782 -0.0000000000 0.1136906194 STRESS TENSOR HA 0.0569421982 0.0000000000 -0.0003291442 0.0000000000 0.0577877823 0.0000000000 -0.0003291442 0.0000000000 -0.0562363285 STRESS TENSOR NL 0.0052462288 0.0000000000 -0.0000535127 0.0000000000 0.0052534345 -0.0000000000 -0.0000535127 -0.0000000000 0.0052167130 STRESS TENSOR EW 0.0532210390 0.0000000000 -0.0006521216 0.0000000000 0.0543842549 0.0000000000 -0.0006521216 0.0000000000 -0.0654513886 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000104281 0.0000000000 -0.0000002576 0.0000000000 0.0000116146 0.0000000000 -0.0000002576 0.0000000000 -0.0000021421 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000104281 0.0000000000 -0.0000002576 0.0000000000 0.0000116146 0.0000000000 -0.0000002576 0.0000000000 -0.0000021421 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.32347621 5.37846764 12.04544095 0.3034796 0.7500000 0.2662779 !ion 2 8.44382754 5.37846764 10.62716290 0.5913969 0.7500000 0.2350625 !ion 3 3.82980868 1.79282255 9.29875662 0.2686887 0.2500000 0.2055740 !ion 4 10.52091879 1.79282255 9.12769996 0.7364582 0.2500000 0.2019926 !ion 5 0.06475677 1.79282255 6.86046278 0.0052210 0.2500000 0.1515872 !ion 6 7.02116344 1.79282255 6.18483546 0.4914868 0.2500000 0.1368649 !ion 7 -0.00024616 5.37846764 4.20057216 0.0004076 0.7500000 0.0928137 !ion 8 7.16673394 5.37846764 3.59900761 0.5014024 0.7500000 0.0797341 !ion 9 3.38883044 5.37846764 1.30073874 0.2370504 0.7500000 0.0288408 !ion 10 10.92773803 5.37846764 1.28680605 0.7641067 0.7500000 0.0287563 !ion 11 9.91484750 1.79282255 33.19358348 0.6965204 0.2500000 0.7337221 !ion 12 5.79449617 1.79282255 34.61186154 0.4086031 0.2500000 0.7649375 !ion 13 10.40851503 5.37846764 35.94026782 0.7313113 0.7500000 0.7944260 !ion 14 3.71740492 5.37846764 36.11132448 0.2635418 0.7500000 0.7980074 !ion 15 -0.13022100 5.37846764 38.39773923 -0.0052210 0.7500000 0.8484128 !ion 16 7.21716027 5.37846764 39.05418897 0.5085132 0.7500000 0.8631351 !ion 17 -0.06521808 1.79282255 41.05762985 -0.0004076 0.2500000 0.9071863 !ion 18 7.07158976 1.79282255 41.64001683 0.4985976 0.2500000 0.9202659 !ion 19 10.84949327 1.79282255 43.93828570 0.7629496 0.2500000 0.9711592 !ion 20 3.31058568 1.79282255 43.95221839 0.2358933 0.2500000 0.9712437 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05906636 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.008959 0.020234 0.027183 0.074471 0.085762 0.102165 ik = 2 0.033052 0.046189 0.052838 0.102895 0.104344 0.134604 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.04000 8 2 3 11 betar_dot_Psi 0.03100 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02900 36 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01300 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00600 2 8 9 10 modified_gram_schmidt 0.00200 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 23 m_CD_hardpart 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303480 0.750000 0.266278 4.3235 5.3785 12.0454 1 1 1 !** 2 0.591397 0.750000 0.235062 8.4438 5.3785 10.6272 1 1 1 !** 3 0.268689 0.250000 0.205574 3.8298 1.7928 9.2988 1 1 1 !** 4 0.736458 0.250000 0.201993 10.5209 1.7928 9.1277 1 1 1 !** 5 0.005221 0.250000 0.151587 0.0648 1.7928 6.8605 1 1 1 !** 6 0.491487 0.250000 0.136865 7.0212 1.7928 6.1848 1 1 1 !** 7 0.000408 0.750000 0.092814 -0.0002 5.3785 4.2006 1 1 1 !** 8 0.501402 0.750000 0.079734 7.1667 5.3785 3.5990 1 1 1 !** 9 0.237050 0.750000 0.028841 3.3888 5.3785 1.3007 1 1 1 !** 10 0.764107 0.750000 0.028756 10.9277 5.3785 1.2868 1 1 1 !** 11 0.696520 0.250000 0.733722 9.9148 1.7928 33.1936 1 1 1 !** 12 0.408603 0.250000 0.764938 5.7945 1.7928 34.6119 1 1 1 !** 13 0.731311 0.750000 0.794426 10.4085 5.3785 35.9403 1 1 1 !** 14 0.263542 0.750000 0.798007 3.7174 5.3785 36.1113 1 1 1 !** 15 -0.005221 0.750000 0.848413 -0.1302 5.3785 38.3977 1 1 1 !** 16 0.508513 0.750000 0.863135 7.2172 5.3785 39.0542 1 1 1 !** 17 -0.000408 0.250000 0.907186 -0.0652 1.7928 41.0576 1 1 1 !** 18 0.498598 0.250000 0.920266 7.0716 1.7928 41.6400 1 1 1 !** 19 0.762950 0.250000 0.971159 10.8495 1.7928 43.9383 1 1 1 !** 20 0.235893 0.250000 0.971244 3.3106 1.7928 43.9522 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.3037879475 -0.0000000000 -0.0191775711 b_vector -0.0000000000 7.1712901927 -0.0000000000 c_vector -0.0654642379 0.0000000000 45.2582020092 -- stress tensor obtained from iteration_unit_cell 218 -- -0.0000104281 0.0000000000 -0.0000002576 0.0000000000 0.0000116146 0.0000000000 -0.0000002576 0.0000000000 -0.0000021421 -- current cps and pos -- 4.3234762089 5.3784676445 12.0454409535 0.3034796033 0.7500000000 0.2662779434 8.4438275439 5.3784676445 10.6271628953 0.5913968915 0.7500000000 0.2350624634 3.8298086768 1.7928225482 9.2987566226 0.2686887163 0.2500000000 0.2055739956 10.5209187892 1.7928225482 9.1276999600 0.7364582111 0.2500000000 0.2019926341 0.0647567659 1.7928225482 6.8604627767 0.0052210159 0.2500000000 0.1515871731 7.0211634379 1.7928225482 6.1848354637 0.4914868161 0.2500000000 0.1368649374 -0.0002461568 5.3784676445 4.2005721638 0.0004075717 0.7500000000 0.0928136734 7.1667339449 5.3784676445 3.5990076115 0.5014024051 0.7500000000 0.0797341284 3.3888304380 5.3784676445 1.3007387401 0.2370503879 0.7500000000 0.0288408450 10.9277380259 5.3784676445 1.2868060521 0.7641067231 0.7500000000 0.0287563294 9.9148475006 1.7928225482 33.1935834847 0.6965203967 0.2500000000 0.7337220566 5.7944961656 1.7928225482 34.6118615429 0.4086031085 0.2500000000 0.7649375366 10.4085150328 5.3784676445 35.9402678155 0.7313112837 0.7500000000 0.7944260044 3.7174049204 5.3784676445 36.1113244782 0.2635417889 0.7500000000 0.7980073659 -0.1302210039 5.3784676445 38.3977392325 -0.0052210159 0.7500000000 0.8484128269 7.2171602716 5.3784676445 39.0541889745 0.5085131839 0.7500000000 0.8631350626 -0.0652180812 1.7928225482 41.0576298455 -0.0004075717 0.2500000000 0.9071863266 7.0715897647 1.7928225482 41.6400168266 0.4985975949 0.2500000000 0.9202658716 10.8494932715 1.7928225482 43.9382856981 0.7629496121 0.2500000000 0.9711591550 3.3105856837 1.7928225482 43.9522183860 0.2358932769 0.2500000000 0.9712436706 -- max. stress : 0.0000116146 -- -- force acting on the unit cell -- a_vector -0.0001491558 -0.0000000000 -0.0000036440 b_vector 0.0000000000 0.0000832918 0.0000000000 c_vector -0.0000109773 0.0000000000 -0.0000969287 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0006062472 -0.0000000000 0.0000743171 b_vector -0.0000000000 -0.0002839700 0.0000000000 c_vector 0.0002221712 -0.0000000000 -0.0076123544 max: 0.0076123544 -- new lattice -- a_vector 14.3043941947 -0.0000000000 -0.0191032540 b_vector -0.0000000000 7.1710062227 -0.0000000000 c_vector -0.0652420667 0.0000000000 45.2505896548 -- new cps and pos -- 4.3237193519 5.3782546671 12.0434365051 0.3034796033 0.7500000000 0.2662779434 8.4442383007 5.3782546671 10.6254174674 0.5913968915 0.7500000000 0.2350624634 3.8300172412 1.7927515557 9.2972116887 0.2686887163 0.2500000000 0.2055739956 10.5214101419 1.7927515557 9.1262170519 0.7364582111 0.2500000000 0.2019926341 0.0647936095 1.7927515557 6.8593092294 0.0052210159 0.2500000000 0.1515871731 7.0214918079 1.7927515557 6.1838301252 0.4914868161 0.2500000000 0.1368649374 -0.0002252891 5.3782546671 4.1998656635 0.0004075717 0.7500000000 0.0928136734 7.1670556333 5.3782546671 3.5984379098 0.5014024051 0.7500000000 0.0797341284 3.3889805567 5.3782546671 1.3005368103 0.2370503879 0.7500000000 0.0288408450 10.9282076523 5.3782546671 1.2866439350 0.7641067231 0.7500000000 0.0287563294 9.9154327761 1.7927515557 33.1880498957 0.6965203967 0.2500000000 0.7337220566 5.7949138272 1.7927515557 34.6060689334 0.4086031085 0.2500000000 0.7649375366 10.4091348868 5.3782546671 35.9342747122 0.7313112837 0.7500000000 0.7944260044 3.7177419861 5.3782546671 36.1052693489 0.2635417889 0.7500000000 0.7980073659 -0.1300356762 5.3782546671 38.3912804254 -0.0052210159 0.7500000000 0.8484128269 7.2176603201 5.3782546671 39.0476562757 0.5085131839 0.7500000000 0.8631350626 -0.0650167775 1.7927515557 41.0507239914 -0.0004075717 0.2500000000 0.9071863266 7.0720964947 1.7927515557 41.6330484910 0.4985975949 0.2500000000 0.9202658716 10.8501715712 1.7927515557 43.9309495906 0.7629496121 0.2500000000 0.9711591550 3.3109444757 1.7927515557 43.9448424659 0.2358932769 0.2500000000 0.9712436706 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4392 0.0000 0.0002 14.3044 -0.0000 -0.0652 0.0000 0.8762 0.0000 -0.0000 7.1710 0.0000 0.0006 -0.0000 0.1389 -0.0191 -0.0000 45.2506 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.30441 a2= 7.17101 a3= 45.25064 a.u. a = 90.00000 b = 90.15913 g = 90.00000 deg. axis angle 19.41623 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4392 0.0000 0.0002 14.3044 -0.0000 -0.0652 0.0000 0.8762 0.0000 -0.0000 7.1710 0.0000 0.0006 -0.0000 0.1389 -0.0191 -0.0000 45.2506 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.323719352 5.378254667 12.043436505 0.000000000 2 8.444238301 5.378254667 10.625417467 0.000000000 3 3.830017241 1.792751556 9.297211689 0.000000000 4 10.521410142 1.792751556 9.126217052 0.000000000 5 0.064793609 1.792751556 6.859309229 0.000000000 6 7.021491808 1.792751556 6.183830125 0.000000000 7 -0.000225289 5.378254667 4.199865663 0.000000000 8 7.167055633 5.378254667 3.598437910 0.000000000 9 3.388980557 5.378254667 1.300536810 0.000000000 10 10.928207652 5.378254667 1.286643935 0.000000000 11 9.915432776 1.792751556 33.188049896 0.000000000 12 5.794913827 1.792751556 34.606068933 0.000000000 13 10.409134887 5.378254667 35.934274712 0.000000000 14 3.717741986 5.378254667 36.105269349 0.000000000 15 -0.130035676 5.378254667 38.391280425 0.000000000 16 7.217660320 5.378254667 39.047656276 0.000000000 17 -0.065016778 1.792751556 41.050723991 0.000000000 18 7.072096495 1.792751556 41.633048491 0.000000000 19 10.850171571 1.792751556 43.930949591 0.000000000 20 3.310944476 1.792751556 43.944842466 0.000000000 === Symmetrized internal coordinates === 1 0.303479603 0.750000000 0.266277943 2 0.591396892 0.750000000 0.235062463 3 0.268688716 0.250000000 0.205573996 4 0.736458211 0.250000000 0.201992634 5 0.005221016 0.250000000 0.151587173 6 0.491486816 0.250000000 0.136864937 7 0.000407572 0.750000000 0.092813673 8 0.501402405 0.750000000 0.079734128 9 0.237050388 0.750000000 0.028840845 10 0.764106723 0.750000000 0.028756329 11 0.696520397 0.250000000 0.733722057 12 0.408603108 0.250000000 0.764937537 13 0.731311284 0.750000000 0.794426004 14 0.263541789 0.750000000 0.798007366 15 -0.005221016 0.750000000 0.848412827 16 0.508513184 0.750000000 0.863135063 17 -0.000407572 0.250000000 0.907186327 18 0.498597595 0.250000000 0.920265872 19 0.762949612 0.250000000 0.971159155 20 0.235893277 0.250000000 0.971243671 === Lattice parameters === a ,b ,c = 14.30440695 7.17100622 45.25063669 Bohr alpha,beta,gamma = 90.00000000 90.15912611 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 3.5855 0.0000 1.0000 0.0000 0.5000 -0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 3.5855 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 58 KNXP,KNYP,KNZP = 19 10 58 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 58 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5039 40111 40111 !pwBS kgp_reduced = 40111 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40111 !kgp = 40111 !kgp_reduced = 40111 !|| ista_kngp, iend_kngp = 1, 2006, mp_kngp = 2006, kngp = 40111 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 780 n_rGpv = 19 10 58 mmdim = 38 20 116 !pwBS: g_list size = 38 20 116 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 198373056 198381056 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 81953024 81949504 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1097 -0.3286 0.0693 -0.2500 -0.3750 0.5000 0.5000 2 -0.1097 -0.1095 0.0693 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5041 5041 6213 !# JJT(=sum(iba)) = 10027 MEAN GRV = 3.99992141 !# pwbs kg_gamma = 0 ! iba( 1) = 4986, nbase( 4986, 1) = 6213 ! iba( 2) = 5041, nbase( 5041, 2) = 5683 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2006, mp_kgpm = 2006, kgpm = 40111 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4986 <> !|| ik = 2 iba( 2) = 5041 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002057011892 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2057011892D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40111 newldg = 13321 Ewald sum = 0.195644756023D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.85300 1 1 2 8 m_XC_cal_potential 0.08700 4 2 3 15 m_ES_Vnonlocal_W 0.04000 8 3 4 11 betar_dot_Psi 0.03700 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03400 42 5 6 2 m_PP_vanderbilt_type 0.01900 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 16 evolve_WFs_in_subspace 0.01300 2 8 9 4 m_PP_local_part 0.01300 1 9 10 12 energy_eigen_values 0.01200 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00500 4 12 13 25 m_CD_mix_pulay 0.00100 1 13 14 23 m_CD_hardpart 0.00100 1 14 15 30 m_CD_wd_chgq 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 8327 219 1 1 ---- TOTAL ENERGY FOR 8327 -TH ITER= -49.709439199745 edel = 0.288955D+02 : SOLVER = SUBMAT + PKOSUGI KI= 50.957471947226 HA= 213.285141834175 XC= -21.942798919606 LO= -505.502368998715 NL= 17.848526812121 EW= 195.644756022804 PC= 0.000000000000 EN= -0.000167897750 PHYSICALLY CORRECT ENERGY = -49.709355250870 ### Warning(4202): Number of <> = 832, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 8327) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.31 6 1 2 17 decide_correction_vector 0.05500 21.15 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04500 17.31 54 3 4 15 m_ES_Vnonlocal_W 0.04200 16.15 8 4 5 20 prepare_Hloc_phi 0.04000 15.38 6 5 6 11 betar_dot_Psi 0.03000 11.54 10 6 7 8 m_XC_cal_potential 0.02400 9.23 2 7 8 16 evolve_WFs_in_subspace 0.01200 4.62 2 8 9 22 m_CD_softpart 0.00800 3.08 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.69 6 10 Total cputime of ( 8327 )-th iteration 0.26000 / 1807.411 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8328 219 1 2 ---- TOTAL ENERGY FOR 8328 -TH ITER= -76.122486553390 edel = -0.264130D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.718870359088 HA= 287.189393706453 XC= -24.223002678845 LO= -588.223860126808 NL= 20.771779729269 EW= 195.644756022804 PC= 0.000000000000 EN= -0.000423565351 PHYSICALLY CORRECT ENERGY = -76.122274770715 ### Warning(4202): Number of <> = 40, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8329 219 1 3 ---- TOTAL ENERGY FOR 8329 -TH ITER= -77.839121302009 edel = -0.171663D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.657445068787 HA= 285.222070577307 XC= -24.360216428710 LO= -585.662953309485 NL= 19.659776767289 EW= 195.644756022804 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8330 219 1 4 ---- TOTAL ENERGY FOR 8330 -TH ITER= -78.226959866388 edel = -0.387839D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.214551365892 HA= 284.221322893207 XC= -24.270863726837 LO= -583.950776961829 NL= 18.914050540374 EW= 195.644756022804 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8331 219 1 5 ---- TOTAL ENERGY FOR 8331 -TH ITER= -78.428098386033 edel = -0.201139D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.302585758045 HA= 281.666923349220 XC= -23.950622021112 LO= -579.702229649470 NL= 17.610488154481 EW= 195.644756022804 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8332 219 1 6 ---- TOTAL ENERGY FOR 8332 -TH ITER= -78.452900634473 edel = -0.248022D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.361229767224 HA= 281.316940072670 XC= -23.969435384390 LO= -579.440522582593 NL= 17.634131469811 EW= 195.644756022804 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8333 219 1 7 ---- TOTAL ENERGY FOR 8333 -TH ITER= -78.524875508431 edel = -0.719749D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.310908356173 HA= 278.720126193195 XC= -23.952334803030 LO= -576.751131062960 NL= 17.502799785387 EW= 195.644756022804 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8334 219 1 8 ---- TOTAL ENERGY FOR 8334 -TH ITER= -78.550315283022 edel = -0.254398D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.205477405468 HA= 277.419759470977 XC= -23.914200717978 LO= -575.321604610360 NL= 17.415497146068 EW= 195.644756022804 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 300, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8335 219 1 9 ---- TOTAL ENERGY FOR 8335 -TH ITER= -78.591414280485 edel = -0.410990D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.143391496436 HA= 274.286636995255 XC= -23.890212607529 LO= -572.188430977299 NL= 17.412444789848 EW= 195.644756022804 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1592, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8336 219 1 10 ---- TOTAL ENERGY FOR 8336 -TH ITER= -78.598797329186 edel = -0.738305D-02 : SOLVER = SUBMAT + PKOSUGI KI= 30.114285798271 HA= 273.145223299300 XC= -23.879393662428 LO= -571.023993438179 NL= 17.400324651045 EW= 195.644756022804 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3030, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 8336) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06100 22.26 6 1 2 17 decide_correction_vector 0.05500 20.07 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 16.06 54 3 4 15 m_ES_Vnonlocal_W 0.04300 15.69 8 4 5 20 prepare_Hloc_phi 0.03900 14.23 6 5 6 8 m_XC_cal_potential 0.03000 10.95 2 6 7 11 betar_dot_Psi 0.03000 10.95 10 7 8 16 evolve_WFs_in_subspace 0.01400 5.11 2 8 9 22 m_CD_softpart 0.01100 4.01 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.55 6 10 Total cputime of ( 8336 )-th iteration 0.27400 / 1809.771 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8337 219 1 11 ---- TOTAL ENERGY FOR 8337 -TH ITER= -78.600642413598 edel = -0.184508D-02 : SOLVER = SUBMAT + RMM3 KI= 30.117004559097 HA= 272.966845764741 XC= -23.878795624747 LO= -570.859984839621 NL= 17.409531704129 EW= 195.644756022804 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3306, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 8337) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.62 8 1 2 11 betar_dot_Psi 0.03000 18.75 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 17.50 36 3 4 8 m_XC_cal_potential 0.02400 15.00 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.75 2 5 6 22 m_CD_softpart 0.00700 4.38 1 6 7 12 energy_eigen_values 0.00500 3.12 2 7 8 10 modified_gram_schmidt 0.00300 1.88 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 8337 )-th iteration 0.16000 / 1809.931 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8338 219 1 12 ---- TOTAL ENERGY FOR 8338 -TH ITER= -78.603037607474 edel = -0.239519D-02 : SOLVER = SUBMAT + RMM3 KI= 30.090000563409 HA= 272.425006215899 XC= -23.868303613164 LO= -570.285394622150 NL= 17.390897825728 EW= 195.644756022804 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4278, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8339 219 1 13 ---- TOTAL ENERGY FOR 8339 -TH ITER= -78.604424938365 edel = -0.138733D-02 : SOLVER = SUBMAT + RMM3 KI= 30.070920487088 HA= 271.894058288201 XC= -23.859920393409 LO= -569.739729800070 NL= 17.385490457022 EW= 195.644756022804 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3561, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8340 219 1 14 ---- TOTAL ENERGY FOR 8340 -TH ITER= -78.604764383758 edel = -0.339445D-03 : SOLVER = SUBMAT + RMM3 KI= 30.057927109385 HA= 271.684097304331 XC= -23.854878023976 LO= -569.510564799765 NL= 17.373898003464 EW= 195.644756022804 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1246, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8341 219 1 15 ---- TOTAL ENERGY FOR 8341 -TH ITER= -78.604841197549 edel = -0.768138D-04 : SOLVER = SUBMAT + RMM3 KI= 30.045302504515 HA= 271.543476584225 XC= -23.850763987590 LO= -569.357201001064 NL= 17.369588679561 EW= 195.644756022804 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8342 219 1 16 ---- TOTAL ENERGY FOR 8342 -TH ITER= -78.604929348867 edel = -0.881513D-04 : SOLVER = SUBMAT + RMM3 KI= 30.045208781639 HA= 271.503414854204 XC= -23.850654997097 LO= -569.318051147199 NL= 17.370397136781 EW= 195.644756022804 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8343 219 1 17 ---- TOTAL ENERGY FOR 8343 -TH ITER= -78.604944723029 edel = -0.153742D-04 : SOLVER = SUBMAT + RMM3 KI= 30.046523887801 HA= 271.549356170617 XC= -23.851150507203 LO= -569.365571088663 NL= 17.371140791615 EW= 195.644756022804 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8344 219 1 18 ---- TOTAL ENERGY FOR 8344 -TH ITER= -78.604951297618 edel = -0.657459D-05 : SOLVER = SUBMAT + RMM3 KI= 30.046691336472 HA= 271.513795925686 XC= -23.851052771189 LO= -569.331138789251 NL= 17.371996977859 EW= 195.644756022804 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8345 219 1 19 ---- TOTAL ENERGY FOR 8345 -TH ITER= -78.604952531330 edel = -0.123371D-05 : SOLVER = SUBMAT + RMM3 KI= 30.046229966541 HA= 271.490564478857 XC= -23.850864756367 LO= -569.307261155746 NL= 17.371622912581 EW= 195.644756022804 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8346 219 1 20 ---- TOTAL ENERGY FOR 8346 -TH ITER= -78.604953753003 edel = -0.122167D-05 : SOLVER = SUBMAT + RMM3 KI= 30.046209372964 HA= 271.498099770873 XC= -23.850866077162 LO= -569.314835393439 NL= 17.371682550957 EW= 195.644756022804 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8347 219 1 21 ---- TOTAL ENERGY FOR 8347 -TH ITER= -78.604954042411 edel = -0.289408D-06 : SOLVER = SUBMAT + RMM3 KI= 30.046031644074 HA= 271.495223723557 XC= -23.850791676990 LO= -569.311790696155 NL= 17.371616940299 EW= 195.644756022804 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8348 219 1 22 ---- TOTAL ENERGY FOR 8348 -TH ITER= -78.604954358760 edel = -0.316349D-06 : SOLVER = SUBMAT + RMM3 KI= 30.046139189043 HA= 271.505528818741 XC= -23.850832658289 LO= -569.322197276616 NL= 17.371651545556 EW= 195.644756022804 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8349 219 1 23 ---- TOTAL ENERGY FOR 8349 -TH ITER= -78.604954419932 edel = -0.611714D-07 : SOLVER = SUBMAT + RMM3 KI= 30.046064815666 HA= 271.506418088646 XC= -23.850806108187 LO= -569.322985716782 NL= 17.371598477920 EW= 195.644756022804 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8350 219 1 24 ---- TOTAL ENERGY FOR 8350 -TH ITER= -78.604954488581 edel = -0.686498D-07 : SOLVER = SUBMAT + RMM3 KI= 30.046023545213 HA= 271.503994644407 XC= -23.850790711833 LO= -569.320519875340 NL= 17.371581886167 EW= 195.644756022804 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8351 219 1 25 ---- TOTAL ENERGY FOR 8351 -TH ITER= -78.604954508522 edel = -0.199406D-07 : SOLVER = SUBMAT + RMM3 KI= 30.045996454879 HA= 271.503460703404 XC= -23.850780540574 LO= -569.319956680017 NL= 17.371569530982 EW= 195.644756022804 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8352 219 1 26 ---- TOTAL ENERGY FOR 8352 -TH ITER= -78.604954536294 edel = -0.277717D-07 : SOLVER = SUBMAT + RMM3 KI= 30.045990471539 HA= 271.502946899359 XC= -23.850778213935 LO= -569.319446198075 NL= 17.371576482014 EW= 195.644756022804 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8353 219 1 27 ---- TOTAL ENERGY FOR 8353 -TH ITER= -78.604954535577 edel = 0.717051D-09 : SOLVER = SUBMAT + RMM3 KI= 30.045993101898 HA= 271.502892682712 XC= -23.850778248793 LO= -569.319395863791 NL= 17.371577769593 EW= 195.644756022804 PC= 0.000000000000 EN= 0.000000000000 edeltb = 0.7171D-09 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 8353 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.323719 5.378255 12.043437 0.000042 0.000000 0.001028 0.001029 !forc 2 11 9.915433 1.792752 33.188050 -0.000042 0.000000 -0.001028 0.001029 !forc 3 2 8.444238 5.378255 10.625417 -0.000090 0.000000 0.000817 0.000822 !forc 4 12 5.794914 1.792752 34.606069 0.000090 0.000000 -0.000817 0.000822 !forc 5 3 3.830017 1.792752 9.297212 -0.000024 0.000000 0.000729 0.000730 !forc 6 13 10.409135 5.378255 35.934275 0.000024 0.000000 -0.000729 0.000730 !forc 7 4 10.521410 1.792752 9.126217 -0.000015 0.000000 0.000703 0.000703 !forc 8 14 3.717742 5.378255 36.105269 0.000015 0.000000 -0.000703 0.000703 !forc 9 5 0.064794 1.792752 6.859309 -0.000015 0.000000 0.000607 0.000607 !forc 10 15 -0.130036 5.378255 38.391280 0.000015 0.000000 -0.000607 0.000607 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 40111 newldg = 13321 Ewald sum = 0.195448244158D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 8353) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 19.14 8 1 2 8 m_XC_cal_potential 0.03600 17.22 3 2 3 11 betar_dot_Psi 0.03600 17.22 12 3 4 13 m_ES_WF_in_Rspace(1) 0.03000 14.35 42 4 5 26 m_Force_term_drv_of_flmt 0.01600 7.66 1 5 6 16 evolve_WFs_in_subspace 0.01400 6.70 2 6 7 12 energy_eigen_values 0.01100 5.26 4 7 8 22 m_CD_softpart 0.00700 3.35 1 8 9 10 modified_gram_schmidt 0.00600 2.87 4 9 10 25 m_CD_mix_pulay 0.00100 0.48 1 10 Total cputime of ( 8353 )-th iteration 0.20900 / 1812.551 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8354 219 2 1 ---- TOTAL ENERGY FOR 8354 -TH ITER= -78.604978823761 edel = -0.242882D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.042687323344 HA= 271.308041920349 XC= -23.849416393567 LO= -568.924999046777 NL= 17.370463214894 EW= 195.448244157995 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 8354) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.31 6 1 2 17 decide_correction_vector 0.05600 21.54 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04800 18.46 54 3 4 15 m_ES_Vnonlocal_W 0.04200 16.15 8 4 5 20 prepare_Hloc_phi 0.04000 15.38 6 5 6 11 betar_dot_Psi 0.03000 11.54 10 6 7 8 m_XC_cal_potential 0.02400 9.23 2 7 8 16 evolve_WFs_in_subspace 0.01200 4.62 2 8 9 22 m_CD_softpart 0.00800 3.08 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.69 6 10 Total cputime of ( 8354 )-th iteration 0.26000 / 1812.812 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8355 219 2 2 ---- TOTAL ENERGY FOR 8355 -TH ITER= -78.604978877414 edel = -0.536537D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.042574300538 HA= 271.299100313906 XC= -23.849380157874 LO= -568.916108408399 NL= 17.370590916419 EW= 195.448244157995 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8356 219 2 3 ---- TOTAL ENERGY FOR 8356 -TH ITER= -78.604978976471 edel = -0.990565D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042622191531 HA= 271.301222253601 XC= -23.849401706871 LO= -568.918298355759 NL= 17.370632483031 EW= 195.448244157995 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 8 Subroutines ( 8356) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.16 8 1 2 11 betar_dot_Psi 0.03000 18.87 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02600 16.35 36 3 4 8 m_XC_cal_potential 0.02400 15.09 2 4 5 16 evolve_WFs_in_subspace 0.01200 7.55 2 5 6 22 m_CD_softpart 0.00700 4.40 1 6 7 12 energy_eigen_values 0.00500 3.14 2 7 8 10 modified_gram_schmidt 0.00400 2.52 2 8 Total cputime of ( 8356 )-th iteration 0.15900 / 1813.231 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8357 219 2 4 ---- TOTAL ENERGY FOR 8357 -TH ITER= -78.604979050020 edel = -0.735491D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042673363900 HA= 271.303873580279 XC= -23.849419771590 LO= -568.921008639012 NL= 17.370658258408 EW= 195.448244157995 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8358 219 2 5 ---- TOTAL ENERGY FOR 8358 -TH ITER= -78.604979103373 edel = -0.533528D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042752465646 HA= 271.308928959254 XC= -23.849449198011 LO= -568.926169280243 NL= 17.370713791985 EW= 195.448244157995 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8359 219 2 6 ---- TOTAL ENERGY FOR 8359 -TH ITER= -78.604979105507 edel = -0.213424D-08 : SOLVER = SUBMAT + RMM3 KI= 30.042750677006 HA= 271.308853229775 XC= -23.849447504060 LO= -568.926094497912 NL= 17.370714831688 EW= 195.448244157995 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8360 219 2 7 ---- TOTAL ENERGY FOR 8360 -TH ITER= -78.604979105797 edel = -0.290242D-09 : SOLVER = SUBMAT + RMM3 KI= 30.042755838894 HA= 271.308982804164 XC= -23.849448781133 LO= -568.926233812395 NL= 17.370720686676 EW= 195.448244157995 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.2902D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.963793645623D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 8360 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.323867 5.378255 12.047036 0.000007 0.000000 0.000964 0.000964 !forc 2 11 9.915286 1.792752 33.184451 -0.000007 0.000000 -0.000964 0.000964 !forc 3 2 8.443922 5.378255 10.628278 -0.000046 0.000000 0.000766 0.000767 !forc 4 12 5.795230 1.792752 34.603208 0.000046 0.000000 -0.000766 0.000767 !forc 5 3 3.829934 1.792752 9.299765 0.000009 0.000000 0.000740 0.000740 !forc 6 13 10.409218 5.378255 35.931721 -0.000009 0.000000 -0.000740 0.000740 !forc 7 4 10.521359 1.792752 9.128676 -0.000055 0.000000 0.000677 0.000679 !forc 8 14 3.717793 5.378255 36.102810 0.000055 0.000000 -0.000677 0.000679 !forc 9 5 0.064740 1.792752 6.861433 -0.000019 0.000000 0.000550 0.000550 !forc 10 15 -0.129982 5.378255 38.389156 0.000019 0.000000 -0.000550 0.000550 STRESS TENSOR KI 0.0042753333 0.0000000000 0.0000092765 0.0000000000 0.0043129542 0.0000000000 0.0000092765 0.0000000000 0.0043565555 STRESS TENSOR G1 -0.0004252522 -0.0000000000 -0.0000045570 -0.0000000000 -0.0004235946 0.0000000000 -0.0000045570 0.0000000000 -0.0004353214 STRESS TENSOR G2 0.0003013760 0.0000000000 0.0000030212 0.0000000000 0.0003012989 -0.0000000000 0.0000030212 -0.0000000000 0.0003074273 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014502529 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014502529 0.0000000000 -0.0000000000 0.0000000000 -0.0014502529 STRESS TENSOR XC -0.0015741291 -0.0000000000 -0.0000015359 -0.0000000000 -0.0015725487 0.0000000000 -0.0000015359 0.0000000000 -0.0015781470 STRESS TENSOR LO -0.1180334895 -0.0000000000 0.0010257153 -0.0000000000 -0.1200665529 0.0000000000 0.0010257153 0.0000000000 0.1136015805 STRESS TENSOR HA 0.0568988057 0.0000000000 -0.0003285370 0.0000000000 0.0577447871 -0.0000000000 -0.0003285370 -0.0000000000 -0.0561926612 STRESS TENSOR NL 0.0052469883 0.0000000000 -0.0000535356 0.0000000000 0.0052540804 0.0000000000 -0.0000535356 0.0000000000 0.0052175444 STRESS TENSOR EW 0.0531759145 0.0000000000 -0.0006516538 0.0000000000 0.0543388213 -0.0000000000 -0.0006516538 -0.0000000000 -0.0654072998 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000105769 0.0000000000 -0.0000002704 0.0000000000 0.0000115415 0.0000000000 -0.0000002704 0.0000000000 -0.0000024276 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000105769 0.0000000000 -0.0000002704 0.0000000000 0.0000115415 0.0000000000 -0.0000002704 0.0000000000 -0.0000024276 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.32386653 5.37825467 12.04703561 0.3034903 0.7500000 0.2663575 !ion 2 8.44392241 5.37825467 10.62827813 0.5913751 0.7500000 0.2351257 !ion 3 3.82993416 1.79275156 9.29976493 0.2686832 0.2500000 0.2056304 !ion 4 10.52135921 1.79275156 9.12867608 0.7364549 0.2500000 0.2020470 !ion 5 0.06474016 1.79275156 6.86143321 0.0052175 0.2500000 0.1516341 !ion 6 7.02139407 1.79275156 6.18560217 0.4914802 0.2500000 0.1369041 !ion 7 -0.00031111 5.37825467 4.20096597 0.0004017 0.7500000 0.0928380 !ion 8 7.16706141 5.37825467 3.59922174 0.5014029 0.7500000 0.0797515 !ion 9 3.38901757 5.37825467 1.30109164 0.2370530 0.7500000 0.0288531 !ion 10 10.92818976 5.37825467 1.28711284 0.7641055 0.7500000 0.0287667 !ion 11 9.91528560 1.79275156 33.18445079 0.6965097 0.2500000 0.7336425 !ion 12 5.79522972 1.79275156 34.60320827 0.4086249 0.2500000 0.7648743 !ion 13 10.40921797 5.37825467 35.93172147 0.7313168 0.7500000 0.7943696 !ion 14 3.71779292 5.37825467 36.10281032 0.2635451 0.7500000 0.7979530 !ion 15 -0.12998222 5.37825467 38.38915645 -0.0052175 0.7500000 0.8483659 !ion 16 7.21775805 5.37825467 39.04588423 0.5085198 0.7500000 0.8630959 !ion 17 -0.06493096 1.79275156 41.04962369 -0.0004017 0.2500000 0.9071620 !ion 18 7.07209071 1.79275156 41.63226466 0.4985971 0.2500000 0.9202485 !ion 19 10.85013456 1.79275156 43.93039476 0.7629470 0.2500000 0.9711469 !ion 20 3.31096237 1.79275156 43.94437357 0.2358945 0.2500000 0.9712333 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05804012 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.009005 0.020264 0.027212 0.074519 0.085807 0.102201 ik = 2 0.033087 0.046217 0.052868 0.102945 0.104400 0.133760 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.04100 8 2 3 11 betar_dot_Psi 0.02900 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02700 36 4 5 26 m_Force_term_drv_of_flmt 0.01500 1 5 6 16 evolve_WFs_in_subspace 0.01300 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00400 2 8 9 10 modified_gram_schmidt 0.00400 2 9 10 23 m_CD_hardpart 0.00100 1 10 11 28 m_Force_term_Elocal_and_Epc 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303490 0.750000 0.266357 4.3239 5.3783 12.0470 1 1 1 !** 2 0.591375 0.750000 0.235126 8.4439 5.3783 10.6283 1 1 1 !** 3 0.268683 0.250000 0.205630 3.8299 1.7928 9.2998 1 1 1 !** 4 0.736455 0.250000 0.202047 10.5214 1.7928 9.1287 1 1 1 !** 5 0.005217 0.250000 0.151634 0.0647 1.7928 6.8614 1 1 1 !** 6 0.491480 0.250000 0.136904 7.0214 1.7928 6.1856 1 1 1 !** 7 0.000402 0.750000 0.092838 -0.0003 5.3783 4.2010 1 1 1 !** 8 0.501403 0.750000 0.079751 7.1671 5.3783 3.5992 1 1 1 !** 9 0.237053 0.750000 0.028853 3.3890 5.3783 1.3011 1 1 1 !** 10 0.764106 0.750000 0.028767 10.9282 5.3783 1.2871 1 1 1 !** 11 0.696510 0.250000 0.733643 9.9153 1.7928 33.1845 1 1 1 !** 12 0.408625 0.250000 0.764874 5.7952 1.7928 34.6032 1 1 1 !** 13 0.731317 0.750000 0.794370 10.4092 5.3783 35.9317 1 1 1 !** 14 0.263545 0.750000 0.797953 3.7178 5.3783 36.1028 1 1 1 !** 15 -0.005217 0.750000 0.848366 -0.1300 5.3783 38.3892 1 1 1 !** 16 0.508520 0.750000 0.863096 7.2178 5.3783 39.0459 1 1 1 !** 17 -0.000402 0.250000 0.907162 -0.0649 1.7928 41.0496 1 1 1 !** 18 0.498597 0.250000 0.920249 7.0721 1.7928 41.6323 1 1 1 !** 19 0.762947 0.250000 0.971147 10.8501 1.7928 43.9304 1 1 1 !** 20 0.235894 0.250000 0.971233 3.3110 1.7928 43.9444 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.3043941947 -0.0000000000 -0.0191032540 b_vector -0.0000000000 7.1710062227 -0.0000000000 c_vector -0.0652420667 0.0000000000 45.2505896548 -- stress tensor obtained from iteration_unit_cell 219 -- -0.0000105769 0.0000000000 -0.0000002704 0.0000000000 0.0000115415 0.0000000000 -0.0000002704 0.0000000000 -0.0000024276 -- current cps and pos -- 4.3238665252 5.3782546671 12.0470356097 0.3034902547 0.7500000000 0.2663574851 8.4439224080 5.3782546671 10.6282781325 0.5913750962 0.7500000000 0.2351256724 3.8299341613 1.7927515557 9.2997649315 0.2686831656 0.2500000000 0.2056304178 10.5213592113 1.7927515557 9.1286760833 0.7364548984 0.2500000000 0.2020469753 0.0647401563 1.7927515557 6.8614332057 0.0052174932 0.2500000000 0.1516341097 7.0213940737 1.7927515557 6.1856021689 0.4914801623 0.2500000000 0.1369040953 -0.0003111078 5.3782546671 4.2009659653 0.0004016832 0.7500000000 0.0928379867 7.1670614135 5.3782546671 3.5992217396 0.5014028882 0.7500000000 0.0797514506 3.3890175656 5.3782546671 1.3010916403 0.2370530311 0.7500000000 0.0288531074 10.9281897558 5.3782546671 1.2871128350 0.7641055193 0.7500000000 0.0287666911 9.9152856027 1.7927515557 33.1844507912 0.6965097453 0.2500000000 0.7336425149 5.7952297200 1.7927515557 34.6032082684 0.4086249038 0.2500000000 0.7648743276 10.4092179667 5.3782546671 35.9317214693 0.7313168344 0.7500000000 0.7943695822 3.7177929166 5.3782546671 36.1028103175 0.2635451016 0.7500000000 0.7979530247 -0.1299822230 5.3782546671 38.3891564491 -0.0052174932 0.7500000000 0.8483658903 7.2177580543 5.3782546671 39.0458842319 0.5085198377 0.7500000000 0.8630959047 -0.0649309588 1.7927515557 41.0496236896 -0.0004016832 0.2500000000 0.9071620133 7.0720907144 1.7927515557 41.6322646613 0.4985971118 0.2500000000 0.9202485494 10.8501345624 1.7927515557 43.9303947605 0.7629469689 0.2500000000 0.9711468926 3.3109623721 1.7927515557 43.9443735658 0.2358944807 0.2500000000 0.9712333089 -- max. stress : 0.0000115415 -- -- force acting on the unit cell -- a_vector -0.0001512907 -0.0000000000 -0.0000038221 b_vector 0.0000000000 0.0000827640 0.0000000000 c_vector -0.0000115474 0.0000000000 -0.0001098306 !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0007315517 -0.0000000000 0.0000870766 b_vector -0.0000000000 -0.0003465986 0.0000000000 c_vector 0.0002602939 -0.0000000000 -0.0088637975 max: 0.0088637975 -- new lattice -- a_vector 14.3051257464 -0.0000000000 -0.0190161774 b_vector -0.0000000000 7.1706596242 -0.0000000000 c_vector -0.0649817728 0.0000000000 45.2417258573 -- new cps and pos -- 4.3241578753 5.3779947181 12.0447010978 0.3034902547 0.7500000000 0.2663574851 8.4444162312 5.3779947181 10.6262455211 0.5913750962 0.7500000000 0.2351256724 3.8301842413 1.7926649060 9.2979656611 0.2686831656 0.2500000000 0.2056304178 10.5219505578 1.7926649060 9.1269493078 0.7364548984 0.2500000000 0.2020469753 0.0647834426 1.7926649060 6.8600896060 0.0052174932 0.2500000000 0.1516341097 7.0217892521 1.7926649060 6.1844314751 0.4914801623 0.2500000000 0.1369040953 -0.0002866488 5.3779947181 4.2001431031 0.0004016832 0.7500000000 0.0928379867 7.1674489745 5.3779947181 3.5985584993 0.5014028882 0.7500000000 0.0797514506 3.3891984924 5.3779947181 1.3008565340 0.2370530311 0.7500000000 0.0288531074 10.9287562263 5.3779947181 1.2869243886 0.7641055193 0.7500000000 0.0287666911 9.9159860983 1.7926649060 33.1780085822 0.6965097453 0.2500000000 0.7336425149 5.7957277423 1.7926649060 34.5964641589 0.4086249038 0.2500000000 0.7648743276 10.4099597323 5.3779947181 35.9247440188 0.7313168344 0.7500000000 0.7943695822 3.7181934158 5.3779947181 36.0957603721 0.2635451016 0.7500000000 0.7979530247 -0.1297652154 5.3779947181 38.3816362514 -0.0052174932 0.7500000000 0.8483658903 7.2183547215 5.3779947181 39.0382782048 0.5085198377 0.7500000000 0.8630959047 -0.0646951240 1.7926649060 41.0415827542 -0.0004016832 0.2500000000 0.9071620133 7.0726949991 1.7926649060 41.6241511806 0.4985971118 0.2500000000 0.9202485494 10.8509454812 1.7926649060 43.9218531460 0.7629469689 0.2500000000 0.9711468926 3.3113877473 1.7926649060 43.9357852914 0.2358944807 0.2500000000 0.9712333089 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4392 0.0000 0.0002 14.3051 -0.0000 -0.0650 0.0000 0.8762 0.0000 -0.0000 7.1707 0.0000 0.0006 -0.0000 0.1389 -0.0190 -0.0000 45.2417 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.30514 a2= 7.17066 a3= 45.24177 a.u. a = 90.00000 b = 90.15846 g = 90.00000 deg. axis angle 19.42054 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4392 0.0000 0.0002 14.3051 -0.0000 -0.0650 0.0000 0.8762 0.0000 -0.0000 7.1707 0.0000 0.0006 -0.0000 0.1389 -0.0190 -0.0000 45.2417 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.324157875 5.377994718 12.044701098 0.000000000 2 8.444416231 5.377994718 10.626245521 0.000000000 3 3.830184241 1.792664906 9.297965661 0.000000000 4 10.521950558 1.792664906 9.126949308 0.000000000 5 0.064783443 1.792664906 6.860089606 0.000000000 6 7.021789252 1.792664906 6.184431475 0.000000000 7 -0.000286649 5.377994718 4.200143103 0.000000000 8 7.167448975 5.377994718 3.598558499 0.000000000 9 3.389198492 5.377994718 1.300856534 0.000000000 10 10.928756226 5.377994718 1.286924389 0.000000000 11 9.915986098 1.792664906 33.178008582 0.000000000 12 5.795727742 1.792664906 34.596464159 0.000000000 13 10.409959732 5.377994718 35.924744019 0.000000000 14 3.718193416 5.377994718 36.095760372 0.000000000 15 -0.129765215 5.377994718 38.381636251 0.000000000 16 7.218354721 5.377994718 39.038278205 0.000000000 17 -0.064695124 1.792664906 41.041582754 0.000000000 18 7.072694999 1.792664906 41.624151181 0.000000000 19 10.850945481 1.792664906 43.921853146 0.000000000 20 3.311387747 1.792664906 43.935785291 0.000000000 === Symmetrized internal coordinates === 1 0.303490255 0.750000000 0.266357485 2 0.591375096 0.750000000 0.235125672 3 0.268683166 0.250000000 0.205630418 4 0.736454898 0.250000000 0.202046975 5 0.005217493 0.250000000 0.151634110 6 0.491480162 0.250000000 0.136904095 7 0.000401683 0.750000000 0.092837987 8 0.501402888 0.750000000 0.079751451 9 0.237053031 0.750000000 0.028853107 10 0.764105519 0.750000000 0.028766691 11 0.696509745 0.250000000 0.733642515 12 0.408624904 0.250000000 0.764874328 13 0.731316834 0.750000000 0.794369582 14 0.263545102 0.750000000 0.797953025 15 -0.005217493 0.750000000 0.848365890 16 0.508519838 0.750000000 0.863095905 17 -0.000401683 0.250000000 0.907162013 18 0.498597112 0.250000000 0.920248549 19 0.762946969 0.250000000 0.971146893 20 0.235894481 0.250000000 0.971233309 === Lattice parameters === a ,b ,c = 14.30513839 7.17065962 45.24177252 Bohr alpha,beta,gamma = 90.00000000 90.15845997 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 3.5853 0.0000 1.0000 0.0000 0.5000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 3.5853 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 58 KNXP,KNYP,KNZP = 19 10 58 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 58 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5039 40103 40103 !pwBS kgp_reduced = 40103 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40103 !kgp = 40103 !kgp_reduced = 40103 !|| ista_kngp, iend_kngp = 1, 2006, mp_kngp = 2006, kngp = 40103 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 781 n_rGpv = 19 10 58 mmdim = 38 20 116 !pwBS: g_list size = 38 20 116 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 145765952 198416896 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 202471552 202471744 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1097 -0.3286 0.0693 -0.2500 -0.3750 0.5000 0.5000 2 -0.1097 -0.1095 0.0693 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5037 5037 6213 !# JJT(=sum(iba)) = 10022 MEAN GRV = 3.99990998 !# pwbs kg_gamma = 0 ! iba( 1) = 4985, nbase( 4985, 1) = 6213 ! iba( 2) = 5037, nbase( 5037, 2) = 5679 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2006, mp_kgpm = 2006, kgpm = 40103 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4985 <> !|| ik = 2 iba( 2) = 5037 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002057409097 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2057409097D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40103 newldg = 13317 Ewald sum = 0.195388378139D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.86500 1 1 2 8 m_XC_cal_potential 0.08900 4 2 3 15 m_ES_Vnonlocal_W 0.04100 8 3 4 11 betar_dot_Psi 0.03500 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03300 42 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01500 1 7 8 16 evolve_WFs_in_subspace 0.01300 2 8 9 4 m_PP_local_part 0.01300 1 9 10 12 energy_eigen_values 0.01000 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00600 4 12 13 23 m_CD_hardpart 0.00100 1 13 14 28 m_Force_term_Elocal_and_Epc 0.00100 1 14 15 30 m_CD_wd_chgq 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 8361 220 1 1 ---- TOTAL ENERGY FOR 8361 -TH ITER= -49.752442504757 edel = 0.288525D+02 : SOLVER = SUBMAT + PKOSUGI KI= 50.716871200604 HA= 210.626366212923 XC= -21.972219904745 LO= -502.302732802602 NL= 17.790894649969 EW= 195.388378139095 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 637, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 8361) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05700 22.01 6 1 2 17 decide_correction_vector 0.05500 21.24 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04100 15.83 54 3 4 15 m_ES_Vnonlocal_W 0.04100 15.83 8 4 5 20 prepare_Hloc_phi 0.04100 15.83 6 5 6 11 betar_dot_Psi 0.03000 11.58 10 6 7 8 m_XC_cal_potential 0.02400 9.27 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.41 2 8 9 22 m_CD_softpart 0.00800 3.09 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.70 6 10 Total cputime of ( 8361 )-th iteration 0.25900 / 1815.198 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8362 220 1 2 ---- TOTAL ENERGY FOR 8362 -TH ITER= -75.836955476181 edel = -0.260845D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.754996801519 HA= 291.873141621692 XC= -24.243882558247 LO= -592.399491945200 NL= 20.789902464959 EW= 195.388378139095 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 40, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8363 220 1 3 ---- TOTAL ENERGY FOR 8363 -TH ITER= -77.628024947649 edel = -0.179107D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.736800093011 HA= 289.647388643426 XC= -24.386630382411 LO= -589.679437695667 NL= 19.665476254896 EW= 195.388378139095 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8364 220 1 4 ---- TOTAL ENERGY FOR 8364 -TH ITER= -78.193787062777 edel = -0.565762D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.238127396203 HA= 284.554810885553 XC= -24.280567489933 LO= -584.012988113780 NL= 18.918452120086 EW= 195.388378139095 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8365 220 1 5 ---- TOTAL ENERGY FOR 8365 -TH ITER= -78.447531466811 edel = -0.253744D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.358542721511 HA= 280.913908556924 XC= -23.968738208644 LO= -578.806218358031 NL= 17.666595682335 EW= 195.388378139095 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8366 220 1 6 ---- TOTAL ENERGY FOR 8366 -TH ITER= -78.477774418554 edel = -0.302430D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.321157934381 HA= 280.189607933406 XC= -23.954687304085 LO= -578.011577843049 NL= 17.589346721698 EW= 195.388378139095 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8367 220 1 7 ---- TOTAL ENERGY FOR 8367 -TH ITER= -78.516175334786 edel = -0.384009D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.312798413198 HA= 278.803326973411 XC= -23.953522033854 LO= -576.569417545920 NL= 17.502260719284 EW= 195.388378139095 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8368 220 1 8 ---- TOTAL ENERGY FOR 8368 -TH ITER= -78.530859688875 edel = -0.146844D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.265601696685 HA= 278.179814125403 XC= -23.935874527414 LO= -575.883423539548 NL= 17.454644416904 EW= 195.388378139095 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 434, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8369 220 1 9 ---- TOTAL ENERGY FOR 8369 -TH ITER= -78.580182626104 edel = -0.493229D-01 : SOLVER = SUBMAT + RMM3 KI= 30.167914304641 HA= 275.089359895052 XC= -23.898032066257 LO= -572.740466518910 NL= 17.412663620276 EW= 195.388378139095 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1084, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 8369) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03900 24.68 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03100 19.62 36 2 3 11 betar_dot_Psi 0.03000 18.99 10 3 4 8 m_XC_cal_potential 0.02300 14.56 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.23 2 5 6 22 m_CD_softpart 0.00700 4.43 1 6 7 12 energy_eigen_values 0.00600 3.80 2 7 8 10 modified_gram_schmidt 0.00200 1.27 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 8369 )-th iteration 0.15800 / 1817.180 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8370 220 1 10 ---- TOTAL ENERGY FOR 8370 -TH ITER= -78.591474739794 edel = -0.112921D-01 : SOLVER = SUBMAT + RMM3 KI= 30.125588771174 HA= 273.823778513215 XC= -23.882642467449 LO= -571.444506352409 NL= 17.397928656581 EW= 195.388378139095 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8371 220 1 11 ---- TOTAL ENERGY FOR 8371 -TH ITER= -78.588363906473 edel = 0.311083D-02 : SOLVER = SUBMAT + RMM3 KI= 30.148437161980 HA= 274.512517574216 XC= -23.891342334979 LO= -572.162487915928 NL= 17.416133469143 EW= 195.388378139095 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2359, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8372 220 1 12 ---- TOTAL ENERGY FOR 8372 -TH ITER= -78.590878086423 edel = -0.251418D-02 : SOLVER = SUBMAT + RMM3 KI= 30.146051178442 HA= 273.985260093828 XC= -23.890029673902 LO= -571.640324718299 NL= 17.419786894412 EW= 195.388378139095 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3642, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8373 220 1 13 ---- TOTAL ENERGY FOR 8373 -TH ITER= -78.602930383413 edel = -0.120523D-01 : SOLVER = SUBMAT + RMM3 KI= 30.093413772922 HA= 272.061114871691 XC= -23.868956198524 LO= -569.673880010220 NL= 17.396999041622 EW= 195.388378139095 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4205, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8374 220 1 14 ---- TOTAL ENERGY FOR 8374 -TH ITER= -78.602673198540 edel = 0.257185D-03 : SOLVER = SUBMAT + RMM3 KI= 30.046004996491 HA= 270.476740344704 XC= -23.849480922177 LO= -568.036495093398 NL= 17.372179336744 EW= 195.388378139095 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3097, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8375 220 1 15 ---- TOTAL ENERGY FOR 8375 -TH ITER= -78.604471065210 edel = -0.179787D-02 : SOLVER = SUBMAT + RMM3 KI= 30.045772340774 HA= 270.957397465913 XC= -23.850237661241 LO= -568.512851658423 NL= 17.367070308672 EW= 195.388378139095 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2310, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8376 220 1 16 ---- TOTAL ENERGY FOR 8376 -TH ITER= -78.604658974564 edel = -0.187909D-03 : SOLVER = SUBMAT + RMM3 KI= 30.042690251795 HA= 270.992006323373 XC= -23.849089083622 LO= -568.546466480770 NL= 17.367821875564 EW= 195.388378139095 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8377 220 1 17 ---- TOTAL ENERGY FOR 8377 -TH ITER= -78.604855223884 edel = -0.196249D-03 : SOLVER = SUBMAT + RMM3 KI= 30.050790499478 HA= 271.356916914663 XC= -23.852876602847 LO= -568.922685504450 NL= 17.374621330177 EW= 195.388378139095 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8378 220 1 18 ---- TOTAL ENERGY FOR 8378 -TH ITER= -78.604854549144 edel = 0.674740D-06 : SOLVER = SUBMAT + RMM3 KI= 30.048163284191 HA= 271.397989319786 XC= -23.851867201757 LO= -568.960390074200 NL= 17.372871983742 EW= 195.388378139095 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8379 220 1 19 ---- TOTAL ENERGY FOR 8379 -TH ITER= -78.604855323554 edel = -0.774410D-06 : SOLVER = SUBMAT + RMM3 KI= 30.048461321614 HA= 271.413199872489 XC= -23.851868293719 LO= -568.976509588666 NL= 17.373483225633 EW= 195.388378139095 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8380 220 1 20 ---- TOTAL ENERGY FOR 8380 -TH ITER= -78.604889569403 edel = -0.342458D-04 : SOLVER = SUBMAT + RMM3 KI= 30.046490439153 HA= 271.332921499934 XC= -23.851017860381 LO= -568.894095646618 NL= 17.372433859414 EW= 195.388378139095 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8381 220 1 21 ---- TOTAL ENERGY FOR 8381 -TH ITER= -78.604900944885 edel = -0.113755D-04 : SOLVER = SUBMAT + RMM3 KI= 30.045417417139 HA= 271.281675567283 XC= -23.850599842678 LO= -568.841668912551 NL= 17.371896686827 EW= 195.388378139095 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8382 220 1 22 ---- TOTAL ENERGY FOR 8382 -TH ITER= -78.604902895719 edel = -0.195083D-05 : SOLVER = SUBMAT + RMM3 KI= 30.044512586004 HA= 271.240788349751 XC= -23.850220476866 LO= -568.799865665431 NL= 17.371504171727 EW= 195.388378139095 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8383 220 1 23 ---- TOTAL ENERGY FOR 8383 -TH ITER= -78.604903031836 edel = -0.136118D-06 : SOLVER = SUBMAT + RMM3 KI= 30.044523154925 HA= 271.234062465172 XC= -23.850232934384 LO= -568.793253144570 NL= 17.371619287926 EW= 195.388378139095 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8384 220 1 24 ---- TOTAL ENERGY FOR 8384 -TH ITER= -78.604903255484 edel = -0.223648D-06 : SOLVER = SUBMAT + RMM3 KI= 30.044506274873 HA= 271.234318425660 XC= -23.850224985187 LO= -568.793487134294 NL= 17.371606024367 EW= 195.388378139095 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8385 220 1 25 ---- TOTAL ENERGY FOR 8385 -TH ITER= -78.604903780530 edel = -0.525045D-06 : SOLVER = SUBMAT + RMM3 KI= 30.044603714117 HA= 271.241133670269 XC= -23.850264459617 LO= -568.800403338556 NL= 17.371648494162 EW= 195.388378139095 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8386 220 1 26 ---- TOTAL ENERGY FOR 8386 -TH ITER= -78.604904032344 edel = -0.251814D-06 : SOLVER = SUBMAT + RMM3 KI= 30.044807328381 HA= 271.250190456759 XC= -23.850346925721 LO= -568.809675402325 NL= 17.371742371466 EW= 195.388378139095 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 8386) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 23.53 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03100 18.24 36 2 3 11 betar_dot_Psi 0.02900 17.06 10 3 4 8 m_XC_cal_potential 0.02400 14.12 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.24 2 5 6 10 modified_gram_schmidt 0.01300 7.65 2 6 7 22 m_CD_softpart 0.00700 4.12 1 7 8 12 energy_eigen_values 0.00600 3.53 2 8 9 25 m_CD_mix_pulay 0.00100 0.59 1 9 Total cputime of ( 8386 )-th iteration 0.17000 / 1819.889 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8387 220 1 27 ---- TOTAL ENERGY FOR 8387 -TH ITER= -78.604904092893 edel = -0.605485D-07 : SOLVER = SUBMAT + RMM3 KI= 30.044764408355 HA= 271.249156157712 XC= -23.850328514164 LO= -568.808592466269 NL= 17.371718182378 EW= 195.388378139095 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 8387) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.31 8 1 2 11 betar_dot_Psi 0.03100 19.14 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 17.28 36 3 4 8 m_XC_cal_potential 0.02500 15.43 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.64 2 5 6 22 m_CD_softpart 0.00700 4.32 1 6 7 12 energy_eigen_values 0.00500 3.09 2 7 8 10 modified_gram_schmidt 0.00200 1.23 2 8 9 25 m_CD_mix_pulay 0.00100 0.62 1 9 Total cputime of ( 8387 )-th iteration 0.16200 / 1820.052 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8388 220 1 28 ---- TOTAL ENERGY FOR 8388 -TH ITER= -78.604904108797 edel = -0.159037D-07 : SOLVER = SUBMAT + RMM3 KI= 30.044821619650 HA= 271.252412166277 XC= -23.850350682656 LO= -568.811915504737 NL= 17.371750153574 EW= 195.388378139095 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8389 220 1 29 ---- TOTAL ENERGY FOR 8389 -TH ITER= -78.604904118399 edel = -0.960279D-08 : SOLVER = SUBMAT + RMM3 KI= 30.044830711182 HA= 271.252607106288 XC= -23.850353637010 LO= -568.812116094112 NL= 17.371749656157 EW= 195.388378139095 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8390 220 1 30 ---- TOTAL ENERGY FOR 8390 -TH ITER= -78.604904126215 edel = -0.781512D-08 : SOLVER = SUBMAT + RMM3 KI= 30.044812339022 HA= 271.251743787165 XC= -23.850346060836 LO= -568.811235744454 NL= 17.371743413793 EW= 195.388378139095 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8391 220 1 31 ---- TOTAL ENERGY FOR 8391 -TH ITER= -78.604904130110 edel = -0.389525D-08 : SOLVER = SUBMAT + RMM3 KI= 30.044801974429 HA= 271.251203562666 XC= -23.850341830262 LO= -568.810684041290 NL= 17.371738065251 EW= 195.388378139095 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8392 220 1 32 ---- TOTAL ENERGY FOR 8392 -TH ITER= -78.604904131388 edel = -0.127785D-08 : SOLVER = SUBMAT + RMM3 KI= 30.044793625867 HA= 271.250956126703 XC= -23.850338482237 LO= -568.810427710052 NL= 17.371734169236 EW= 195.388378139095 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1278D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.100456817388D-02 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 8392 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.324158 5.377995 12.044701 0.000030 0.000000 0.001004 0.001005 !forc 2 11 9.915986 1.792665 33.178009 -0.000030 0.000000 -0.001004 0.001005 !forc 3 2 8.444416 5.377995 10.626246 -0.000068 0.000000 0.000793 0.000796 !forc 4 12 5.795728 1.792665 34.596464 0.000068 0.000000 -0.000793 0.000796 !forc 5 3 3.830184 1.792665 9.297966 -0.000011 0.000000 0.000737 0.000738 !forc 6 13 10.409960 5.377995 35.924744 0.000011 0.000000 -0.000737 0.000738 !forc 7 4 10.521951 1.792665 9.126949 -0.000041 0.000000 0.000705 0.000706 !forc 8 14 3.718193 5.377995 36.095760 0.000041 0.000000 -0.000705 0.000706 !forc 9 5 0.064783 1.792665 6.860090 -0.000015 0.000000 0.000582 0.000582 !forc 10 15 -0.129765 5.377995 38.381636 0.000015 0.000000 -0.000582 0.000582 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 40103 newldg = 13317 Ewald sum = 0.195194494140D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 8392) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 19.51 8 1 2 11 betar_dot_Psi 0.03700 18.05 12 2 3 8 m_XC_cal_potential 0.03500 17.07 3 3 4 13 m_ES_WF_in_Rspace(1) 0.03200 15.61 42 4 5 26 m_Force_term_drv_of_flmt 0.01600 7.80 1 5 6 16 evolve_WFs_in_subspace 0.01300 6.34 2 6 7 12 energy_eigen_values 0.01000 4.88 4 7 8 22 m_CD_softpart 0.00700 3.41 1 8 9 10 modified_gram_schmidt 0.00400 1.95 4 9 10 25 m_CD_mix_pulay 0.00200 0.98 1 10 Total cputime of ( 8392 )-th iteration 0.20500 / 1820.892 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8393 220 2 1 ---- TOTAL ENERGY FOR 8393 -TH ITER= -78.604927805276 edel = -0.236739D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.041569944878 HA= 271.058345908209 XC= -23.849009843914 LO= -568.420981725251 NL= 17.370653771045 EW= 195.194494139759 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 8393) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05700 21.84 6 1 2 17 decide_correction_vector 0.05500 21.07 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04700 18.01 54 3 4 15 m_ES_Vnonlocal_W 0.04200 16.09 8 4 5 20 prepare_Hloc_phi 0.04100 15.71 6 5 6 11 betar_dot_Psi 0.03200 12.26 10 6 7 8 m_XC_cal_potential 0.02400 9.20 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.36 2 8 9 22 m_CD_softpart 0.00700 2.68 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.30 6 10 Total cputime of ( 8393 )-th iteration 0.26100 / 1821.153 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8394 220 2 2 ---- TOTAL ENERGY FOR 8394 -TH ITER= -78.604927854034 edel = -0.487587D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.041464649637 HA= 271.049795694619 XC= -23.848976546219 LO= -568.412485507675 NL= 17.370779715845 EW= 195.194494139759 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8395 220 2 3 ---- TOTAL ENERGY FOR 8395 -TH ITER= -78.604927954517 edel = -0.100483D-06 : SOLVER = SUBMAT + RMM3 KI= 30.041519931513 HA= 271.052060521056 XC= -23.849000393646 LO= -568.414824102039 NL= 17.370821948840 EW= 195.194494139759 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 8395) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 24.39 8 1 2 11 betar_dot_Psi 0.03100 18.90 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 17.68 36 3 4 8 m_XC_cal_potential 0.02800 17.07 2 4 5 16 evolve_WFs_in_subspace 0.01300 7.93 2 5 6 22 m_CD_softpart 0.00700 4.27 1 6 7 12 energy_eigen_values 0.00500 3.05 2 7 8 10 modified_gram_schmidt 0.00200 1.22 2 8 9 9 m_ESlhxc_potential 0.00100 0.61 1 9 10 23 m_CD_hardpart 0.00100 0.61 1 10 Total cputime of ( 8395 )-th iteration 0.16400 / 1821.577 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8396 220 2 4 ---- TOTAL ENERGY FOR 8396 -TH ITER= -78.604928025087 edel = -0.705702D-07 : SOLVER = SUBMAT + RMM3 KI= 30.041566546442 HA= 271.054641772867 XC= -23.849016804308 LO= -568.417457751704 NL= 17.370844071857 EW= 195.194494139759 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 8396) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.48 8 1 2 11 betar_dot_Psi 0.03000 19.11 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02600 16.56 36 3 4 8 m_XC_cal_potential 0.02400 15.29 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.92 2 5 6 22 m_CD_softpart 0.00700 4.46 1 6 7 12 energy_eigen_values 0.00500 3.18 2 7 8 10 modified_gram_schmidt 0.00200 1.27 2 8 9 23 m_CD_hardpart 0.00100 0.64 1 9 Total cputime of ( 8396 )-th iteration 0.15700 / 1821.734 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8397 220 2 5 ---- TOTAL ENERGY FOR 8397 -TH ITER= -78.604928075571 edel = -0.504838D-07 : SOLVER = SUBMAT + RMM3 KI= 30.041642703807 HA= 271.059554749756 XC= -23.849045285713 LO= -568.422471750219 NL= 17.370897367038 EW= 195.194494139759 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8398 220 2 6 ---- TOTAL ENERGY FOR 8398 -TH ITER= -78.604928077632 edel = -0.206104D-08 : SOLVER = SUBMAT + RMM3 KI= 30.041641484576 HA= 271.059505342236 XC= -23.849043848044 LO= -568.422424311331 NL= 17.370899115172 EW= 195.194494139759 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8399 220 2 7 ---- TOTAL ENERGY FOR 8399 -TH ITER= -78.604928077904 edel = -0.271953D-09 : SOLVER = SUBMAT + RMM3 KI= 30.041645210864 HA= 271.059619375261 XC= -23.849044769803 LO= -568.422547277878 NL= 17.370905243894 EW= 195.194494139759 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.2720D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.947035864839D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 8399 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.324262 5.377995 12.048216 0.000002 0.000000 0.000947 0.000947 !forc 2 11 9.915882 1.792665 33.174494 -0.000002 0.000000 -0.000947 0.000947 !forc 3 2 8.444178 5.377995 10.629021 -0.000042 0.000000 0.000758 0.000759 !forc 4 12 5.795966 1.792665 34.593689 0.000042 0.000000 -0.000758 0.000759 !forc 5 3 3.830147 1.792665 9.300547 0.000010 0.000000 0.000736 0.000736 !forc 6 13 10.409997 5.377995 35.922163 -0.000010 0.000000 -0.000736 0.000736 !forc 7 4 10.521806 1.792665 9.129416 -0.000053 0.000000 0.000669 0.000671 !forc 8 14 3.718338 5.377995 36.093294 0.000053 0.000000 -0.000669 0.000671 !forc 9 5 0.064732 1.792665 6.862126 -0.000021 0.000000 0.000546 0.000547 !forc 10 15 -0.129713 5.377995 38.379600 0.000021 0.000000 -0.000546 0.000547 STRESS TENSOR KI 0.0042759437 -0.0000000000 0.0000092870 -0.0000000000 0.0043138406 0.0000000000 0.0000092870 0.0000000000 0.0043570797 STRESS TENSOR G1 -0.0004253327 0.0000000000 -0.0000045595 0.0000000000 -0.0004236759 -0.0000000000 -0.0000045595 -0.0000000000 -0.0004353878 STRESS TENSOR G2 0.0003014342 -0.0000000000 0.0000030227 -0.0000000000 0.0003013578 0.0000000000 0.0000030227 0.0000000000 0.0003074756 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014505087 0.0000000000 0.0000000000 0.0000000000 -0.0014505087 -0.0000000000 0.0000000000 -0.0000000000 -0.0014505087 STRESS TENSOR XC -0.0015744072 0.0000000000 -0.0000015368 0.0000000000 -0.0015728268 -0.0000000000 -0.0000015368 -0.0000000000 -0.0015784209 STRESS TENSOR LO -0.1179464967 0.0000000000 0.0010243723 0.0000000000 -0.1199810944 0.0000000000 0.0010243723 0.0000000000 0.1135138116 STRESS TENSOR HA 0.0568556488 -0.0000000000 -0.0003278368 -0.0000000000 0.0577022502 -0.0000000000 -0.0003278368 -0.0000000000 -0.0561494032 STRESS TENSOR NL 0.0052479484 -0.0000000000 -0.0000534852 -0.0000000000 0.0052550774 0.0000000000 -0.0000534852 0.0000000000 0.0052182244 STRESS TENSOR EW 0.0531306030 -0.0000000000 -0.0006510503 -0.0000000000 0.0542943649 -0.0000000000 -0.0006510503 -0.0000000000 -0.0653640796 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000107600 -0.0000000000 -0.0000002497 -0.0000000000 0.0000116120 -0.0000000000 -0.0000002497 -0.0000000000 -0.0000027879 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000107600 -0.0000000000 -0.0000002497 -0.0000000000 0.0000116120 -0.0000000000 -0.0000002497 -0.0000000000 -0.0000027879 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.32426203 5.37799472 12.04821554 0.3034979 0.7500000 0.2664352 !ion 2 8.44417817 5.37799472 10.62902072 0.5913587 0.7500000 0.2351870 !ion 3 3.83014738 1.79266491 9.30054686 0.2686808 0.2500000 0.2056875 !ion 4 10.52180560 1.79266491 9.12941594 0.7364450 0.2500000 0.2021015 !ion 5 0.06473156 1.79266491 6.86212615 0.0052141 0.2500000 0.1516791 !ion 6 7.02170251 1.79266491 6.18618430 0.4914743 0.2500000 0.1369428 !ion 7 -0.00036538 5.37799472 4.20129607 0.0003963 0.7500000 0.0928635 !ion 8 7.16744692 5.37799472 3.59944191 0.5014028 0.7500000 0.0797710 !ion 9 3.38921512 5.37799472 1.30133897 0.2370542 0.7500000 0.0288638 !ion 10 10.92875439 5.37799472 1.28730932 0.7641054 0.7500000 0.0287752 !ion 11 9.91588194 1.79266491 33.17449414 0.6965021 0.2500000 0.7335648 !ion 12 5.79596581 1.79266491 34.59368896 0.4086413 0.2500000 0.7648130 !ion 13 10.40999659 5.37799472 35.92216282 0.7313192 0.7500000 0.7943125 !ion 14 3.71833838 5.37799472 36.09329374 0.2635550 0.7500000 0.7978985 !ion 15 -0.12971334 5.37799472 38.37959971 -0.0052141 0.7500000 0.8483209 !ion 16 7.21844146 5.37799472 39.03652538 0.5085257 0.7500000 0.8630572 !ion 17 -0.06461639 1.79266491 41.04042978 -0.0003963 0.2500000 0.9071365 !ion 18 7.07269705 1.79266491 41.62326777 0.4985972 0.2500000 0.9202290 !ion 19 10.85092886 1.79266491 43.92137071 0.7629458 0.2500000 0.9711362 !ion 20 3.31138959 1.79266491 43.93540036 0.2358946 0.2500000 0.9712248 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05813260 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.009054 0.020305 0.027252 0.074570 0.085855 0.102246 ik = 2 0.033133 0.046257 0.052909 0.103003 0.104463 0.133811 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07400 3 1 2 15 m_ES_Vnonlocal_W 0.04000 8 2 3 11 betar_dot_Psi 0.03000 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02600 36 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01300 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00500 2 8 9 10 modified_gram_schmidt 0.00200 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 30 m_CD_wd_chgq 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303498 0.750000 0.266435 4.3243 5.3780 12.0482 1 1 1 !** 2 0.591359 0.750000 0.235187 8.4442 5.3780 10.6290 1 1 1 !** 3 0.268681 0.250000 0.205687 3.8301 1.7927 9.3005 1 1 1 !** 4 0.736445 0.250000 0.202101 10.5218 1.7927 9.1294 1 1 1 !** 5 0.005214 0.250000 0.151679 0.0647 1.7927 6.8621 1 1 1 !** 6 0.491474 0.250000 0.136943 7.0217 1.7927 6.1862 1 1 1 !** 7 0.000396 0.750000 0.092863 -0.0004 5.3780 4.2013 1 1 1 !** 8 0.501403 0.750000 0.079771 7.1674 5.3780 3.5994 1 1 1 !** 9 0.237054 0.750000 0.028864 3.3892 5.3780 1.3013 1 1 1 !** 10 0.764105 0.750000 0.028775 10.9288 5.3780 1.2873 1 1 1 !** 11 0.696502 0.250000 0.733565 9.9159 1.7927 33.1745 1 1 1 !** 12 0.408641 0.250000 0.764813 5.7960 1.7927 34.5937 1 1 1 !** 13 0.731319 0.750000 0.794313 10.4100 5.3780 35.9222 1 1 1 !** 14 0.263555 0.750000 0.797899 3.7183 5.3780 36.0933 1 1 1 !** 15 -0.005214 0.750000 0.848321 -0.1297 5.3780 38.3796 1 1 1 !** 16 0.508526 0.750000 0.863057 7.2184 5.3780 39.0365 1 1 1 !** 17 -0.000396 0.250000 0.907137 -0.0646 1.7927 41.0404 1 1 1 !** 18 0.498597 0.250000 0.920229 7.0727 1.7927 41.6233 1 1 1 !** 19 0.762946 0.250000 0.971136 10.8509 1.7927 43.9214 1 1 1 !** 20 0.235895 0.250000 0.971225 3.3114 1.7927 43.9354 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.3051257464 -0.0000000000 -0.0190161774 b_vector -0.0000000000 7.1706596242 -0.0000000000 c_vector -0.0649817728 0.0000000000 45.2417258573 -- stress tensor obtained from iteration_unit_cell 220 -- -0.0000107600 -0.0000000000 -0.0000002497 -0.0000000000 0.0000116120 -0.0000000000 -0.0000002497 -0.0000000000 -0.0000027879 -- current cps and pos -- 4.3242620348 5.3779947181 12.0482155432 0.3034978889 0.7500000000 0.2664351698 8.4441781676 5.3779947181 10.6290207153 0.5913587330 0.7500000000 0.2351870070 3.8301473794 1.7926649060 9.3005468631 0.2686808480 0.2500000000 0.2056874703 10.5218055951 1.7926649060 9.1294159447 0.7364450124 0.2500000000 0.2021014924 0.0647315645 1.7926649060 6.8621261487 0.0052140711 0.2500000000 0.1516791230 7.0217025089 1.7926649060 6.1861842985 0.4914742745 0.2500000000 0.1369428364 -0.0003653801 5.3779947181 4.2012960733 0.0003962952 0.7500000000 0.0928634691 7.1674469207 5.3779947181 3.5994419124 0.5014028333 0.7500000000 0.0797709771 3.3892151186 5.3779947181 1.3013389666 0.2370542418 0.7500000000 0.0288637714 10.9287543874 5.3779947181 1.2873093223 0.7641054294 0.7500000000 0.0287751995 9.9158819388 1.7926649060 33.1744941368 0.6965021111 0.2500000000 0.7335648302 5.7959658060 1.7926649060 34.5936889646 0.4086412670 0.2500000000 0.7648129930 10.4099965942 5.3779947181 35.9221628168 0.7313191520 0.7500000000 0.7943125297 3.7183383785 5.3779947181 36.0932937352 0.2635549876 0.7500000000 0.7978985076 -0.1297133373 5.3779947181 38.3795997086 -0.0052140711 0.7500000000 0.8483208770 7.2184414647 5.3779947181 39.0365253815 0.5085257255 0.7500000000 0.8630571636 -0.0646163926 1.7926649060 41.0404297840 -0.0003962952 0.2500000000 0.9071365309 7.0726970529 1.7926649060 41.6232677676 0.4985971667 0.2500000000 0.9202290229 10.8509288550 1.7926649060 43.9213707134 0.7629457582 0.2500000000 0.9711362286 3.3113895862 1.7926649060 43.9354003576 0.2358945706 0.2500000000 0.9712248005 -- max. stress : 0.0000116120 -- -- force acting on the unit cell -- a_vector -0.0001539183 -0.0000000000 -0.0000035197 b_vector 0.0000000000 0.0000832655 0.0000000000 c_vector -0.0000105998 0.0000000000 -0.0001261132 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0009102540 -0.0000000000 0.0001043152 b_vector -0.0000000000 -0.0004354323 0.0000000000 c_vector 0.0003119074 -0.0000000000 -0.0104412378 max: 0.0104412378 -- new lattice -- a_vector 14.3060360003 -0.0000000000 -0.0189118622 b_vector -0.0000000000 7.1702241919 -0.0000000000 c_vector -0.0646698654 0.0000000000 45.2312846195 -- new cps and pos -- 4.3246213981 5.3776681439 12.0454652897 0.3034978889 0.7500000000 0.2664351698 8.4447898108 5.3776681439 10.6266267595 0.5913587330 0.7500000000 0.2351870070 3.8304561026 1.7925560480 9.2984272588 0.2686808480 0.2500000000 0.2056874703 10.5225389841 1.7925560480 9.1273825774 0.7364450124 0.2500000000 0.2021014924 0.0647836204 1.7925560480 6.8605429749 0.0052140711 0.2500000000 0.1516791230 7.0221925888 1.7925560480 6.1848057140 0.4914742745 0.2500000000 0.1369428364 -0.0003360546 5.3776681439 4.2003265051 0.0003962952 0.7500000000 0.0928634691 7.1679282058 5.3776681439 3.5986613086 0.5014028333 0.7500000000 0.0797709771 3.3894399010 5.3776681439 1.3010623214 0.2370542418 0.7500000000 0.0288637714 10.9294588926 5.3776681439 1.2870885814 0.7641054294 0.7500000000 0.0287751995 9.9167447369 1.7925560480 33.1669074677 0.6965021111 0.2500000000 0.7335648302 5.7965763242 1.7925560480 34.5857459978 0.4086412670 0.2500000000 0.7648129930 10.4109100323 5.3776681439 35.9139454985 0.7313191520 0.7500000000 0.7943125297 3.7188271509 5.3776681439 36.0849901800 0.2635549876 0.7500000000 0.7978985076 -0.1294534858 5.3776681439 38.3707416447 -0.0052140711 0.7500000000 0.8483208770 7.2191735461 5.3776681439 39.0275670433 0.5085257255 0.7500000000 0.8630571636 -0.0643338108 1.7925560480 41.0309581144 -0.0003962952 0.2500000000 0.9071365309 7.0734379292 1.7925560480 41.6137114488 0.4985971667 0.2500000000 0.9202290229 10.8519262340 1.7925560480 43.9113104359 0.7629457582 0.2500000000 0.9711362286 3.3119072424 1.7925560480 43.9252841759 0.2358945706 0.2500000000 0.9712248005 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4392 0.0000 0.0002 14.3060 -0.0000 -0.0647 0.0000 0.8763 0.0000 -0.0000 7.1702 0.0000 0.0006 -0.0000 0.1389 -0.0189 -0.0000 45.2313 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.30605 a2= 7.17022 a3= 45.23133 a.u. a = 90.00000 b = 90.15766 g = 90.00000 deg. axis angle 19.42565 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4392 0.0000 0.0002 14.3060 -0.0000 -0.0647 0.0000 0.8763 0.0000 -0.0000 7.1702 0.0000 0.0006 -0.0000 0.1389 -0.0189 -0.0000 45.2313 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.324621398 5.377668144 12.045465290 0.000000000 2 8.444789811 5.377668144 10.626626760 0.000000000 3 3.830456103 1.792556048 9.298427259 0.000000000 4 10.522538984 1.792556048 9.127382577 0.000000000 5 0.064783620 1.792556048 6.860542975 0.000000000 6 7.022192589 1.792556048 6.184805714 0.000000000 7 -0.000336055 5.377668144 4.200326505 0.000000000 8 7.167928206 5.377668144 3.598661309 0.000000000 9 3.389439901 5.377668144 1.301062321 0.000000000 10 10.929458893 5.377668144 1.287088581 0.000000000 11 9.916744737 1.792556048 33.166907468 0.000000000 12 5.796576324 1.792556048 34.585745998 0.000000000 13 10.410910032 5.377668144 35.913945498 0.000000000 14 3.718827151 5.377668144 36.084990180 0.000000000 15 -0.129453486 5.377668144 38.370741645 0.000000000 16 7.219173546 5.377668144 39.027567043 0.000000000 17 -0.064333811 1.792556048 41.030958114 0.000000000 18 7.073437929 1.792556048 41.613711449 0.000000000 19 10.851926234 1.792556048 43.911310436 0.000000000 20 3.311907242 1.792556048 43.925284176 0.000000000 === Symmetrized internal coordinates === 1 0.303497889 0.750000000 0.266435170 2 0.591358733 0.750000000 0.235187007 3 0.268680848 0.250000000 0.205687470 4 0.736445012 0.250000000 0.202101492 5 0.005214071 0.250000000 0.151679123 6 0.491474274 0.250000000 0.136942836 7 0.000396295 0.750000000 0.092863469 8 0.501402833 0.750000000 0.079770977 9 0.237054242 0.750000000 0.028863771 10 0.764105429 0.750000000 0.028775199 11 0.696502111 0.250000000 0.733564830 12 0.408641267 0.250000000 0.764812993 13 0.731319152 0.750000000 0.794312530 14 0.263554988 0.750000000 0.797898508 15 -0.005214071 0.750000000 0.848320877 16 0.508525726 0.750000000 0.863057164 17 -0.000396295 0.250000000 0.907136531 18 0.498597167 0.250000000 0.920229023 19 0.762945758 0.250000000 0.971136229 20 0.235894571 0.250000000 0.971224801 === Lattice parameters === a ,b ,c = 14.30604850 7.17022419 45.23133085 Bohr alpha,beta,gamma = 90.00000000 90.15766124 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 3.5851 0.0000 1.0000 0.0000 0.5000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 3.5851 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 58 KNXP,KNYP,KNZP = 19 10 58 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 58 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5039 40099 40099 !pwBS kgp_reduced = 40099 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40099 !kgp = 40099 !kgp_reduced = 40099 !|| ista_kngp, iend_kngp = 1, 2005, mp_kngp = 2005, kngp = 40099 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 781 n_rGpv = 19 10 58 mmdim = 38 20 116 !pwBS: g_list size = 38 20 116 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 193873792 179382592 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 179289152 179289280 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1097 -0.3286 0.0693 -0.2500 -0.3750 0.5000 0.5000 2 -0.1097 -0.1095 0.0693 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5036 5036 6213 !# JJT(=sum(iba)) = 10019 MEAN GRV = 3.99991433 !# pwbs kg_gamma = 0 ! iba( 1) = 4983, nbase( 4983, 1) = 6213 ! iba( 2) = 5036, nbase( 5036, 2) = 5679 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2005, mp_kgpm = 2005, kgpm = 40099 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4983 <> !|| ik = 2 iba( 2) = 5036 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002057878017 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2057878017D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40099 newldg = 13317 Ewald sum = 0.195124141375D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.84500 1 1 2 8 m_XC_cal_potential 0.08700 4 2 3 15 m_ES_Vnonlocal_W 0.04000 8 3 4 11 betar_dot_Psi 0.03600 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03200 42 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 4 m_PP_local_part 0.01400 1 8 9 16 evolve_WFs_in_subspace 0.01300 2 9 10 12 energy_eigen_values 0.01100 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00400 4 12 13 25 m_CD_mix_pulay 0.00100 1 13 14 6 m_IS_structure_factor 0.00100 1 14 15 30 m_CD_wd_chgq 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 8400 221 1 1 ---- TOTAL ENERGY FOR 8400 -TH ITER= -49.824720099850 edel = 0.287802D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.096115010307 HA= 209.676223874837 XC= -21.989285062527 LO= -501.036352908158 NL= 17.304437610845 EW= 195.124141374846 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 900, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 8400) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05600 21.62 6 1 2 17 decide_correction_vector 0.05400 20.85 6 2 3 15 m_ES_Vnonlocal_W 0.04500 17.37 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04100 15.83 54 4 5 20 prepare_Hloc_phi 0.04000 15.44 6 5 6 11 betar_dot_Psi 0.03000 11.58 10 6 7 8 m_XC_cal_potential 0.02400 9.27 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.02 2 8 9 22 m_CD_softpart 0.00700 2.70 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.32 6 10 Total cputime of ( 8400 )-th iteration 0.25900 / 1823.521 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8401 221 1 2 ---- TOTAL ENERGY FOR 8401 -TH ITER= -75.904732960371 edel = -0.260800D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.647132904496 HA= 292.784511026328 XC= -24.219752497126 LO= -592.787485509946 NL= 20.547300233721 EW= 195.124141374846 PC= 0.000000000000 EN= -0.000580492690 PHYSICALLY CORRECT ENERGY = -75.904442714026 ### Warning(4202): Number of <> = 25, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8402 221 1 3 ---- TOTAL ENERGY FOR 8402 -TH ITER= -77.736851870106 edel = -0.183212D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.669219954990 HA= 287.869209469328 XC= -24.366777229325 LO= -587.650206846905 NL= 19.617561406960 EW= 195.124141374846 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8403 221 1 4 ---- TOTAL ENERGY FOR 8403 -TH ITER= -78.201744440548 edel = -0.464893D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.221482978351 HA= 284.223211754606 XC= -24.270140107299 LO= -583.394200526512 NL= 18.893760085460 EW= 195.124141374846 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8404 221 1 5 ---- TOTAL ENERGY FOR 8404 -TH ITER= -78.439369789001 edel = -0.237625D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.337976346883 HA= 280.727314674819 XC= -23.960893083907 LO= -578.308548702575 NL= 17.640639600932 EW= 195.124141374846 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8405 221 1 6 ---- TOTAL ENERGY FOR 8405 -TH ITER= -78.473909337888 edel = -0.345395D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.323218690580 HA= 279.976011157723 XC= -23.955669298823 LO= -577.534629451693 NL= 17.593018189478 EW= 195.124141374846 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8406 221 1 7 ---- TOTAL ENERGY FOR 8406 -TH ITER= -78.515355495222 edel = -0.414462D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.319640088675 HA= 278.528597255912 XC= -23.954642027144 LO= -576.027347649211 NL= 17.494255461699 EW= 195.124141374846 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 8406) >> no id subroutine name time(sec) r(%) count no(2) 1 17 decide_correction_vector 0.05900 21.77 6 1 2 21 evolve_WFs_in_subspace 0.05700 21.03 6 2 3 15 m_ES_Vnonlocal_W 0.04300 15.87 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04200 15.50 54 4 5 20 prepare_Hloc_phi 0.04100 15.13 6 5 6 11 betar_dot_Psi 0.03000 11.07 10 6 7 8 m_XC_cal_potential 0.02400 8.86 2 7 8 16 evolve_WFs_in_subspace 0.01700 6.27 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.06 6 9 10 22 m_CD_softpart 0.00700 2.58 1 10 Total cputime of ( 8406 )-th iteration 0.27100 / 1825.093 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8407 221 1 8 ---- TOTAL ENERGY FOR 8407 -TH ITER= -78.530177189822 edel = -0.148217D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.277948559402 HA= 277.927602140205 XC= -23.939430095813 LO= -575.374250940927 NL= 17.453811772464 EW= 195.124141374846 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 202, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 8407) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05700 21.92 6 1 2 17 decide_correction_vector 0.05500 21.15 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 16.54 54 3 4 15 m_ES_Vnonlocal_W 0.04200 16.15 8 4 5 20 prepare_Hloc_phi 0.04100 15.77 6 5 6 11 betar_dot_Psi 0.03200 12.31 10 6 7 8 m_XC_cal_potential 0.02400 9.23 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.00 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00800 3.08 6 9 10 22 m_CD_softpart 0.00700 2.69 1 10 Total cputime of ( 8407 )-th iteration 0.26000 / 1825.353 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8408 221 1 9 ---- TOTAL ENERGY FOR 8408 -TH ITER= -78.577545849742 edel = -0.473687D-01 : SOLVER = SUBMAT + RMM3 KI= 30.170880712525 HA= 274.945495909739 XC= -23.899891762733 LO= -572.336282086992 NL= 17.418110002874 EW= 195.124141374846 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1339, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 8408) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.16 8 1 2 11 betar_dot_Psi 0.03000 18.87 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 17.61 36 3 4 8 m_XC_cal_potential 0.02300 14.47 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.81 2 5 6 22 m_CD_softpart 0.00700 4.40 1 6 7 12 energy_eigen_values 0.00600 3.77 2 7 8 10 modified_gram_schmidt 0.00200 1.26 2 8 9 25 m_CD_mix_pulay 0.00100 0.63 1 9 Total cputime of ( 8408 )-th iteration 0.15900 / 1825.512 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8409 221 1 10 ---- TOTAL ENERGY FOR 8409 -TH ITER= -78.589659890219 edel = -0.121140D-01 : SOLVER = SUBMAT + RMM3 KI= 30.115058869579 HA= 273.401990895614 XC= -23.879843798841 LO= -570.747295998265 NL= 17.396288766849 EW= 195.124141374846 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 109, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8410 221 1 11 ---- TOTAL ENERGY FOR 8410 -TH ITER= -78.590589513951 edel = -0.929624D-03 : SOLVER = SUBMAT + RMM3 KI= 30.133009881975 HA= 273.920123524817 XC= -23.885819904750 LO= -571.289957820262 NL= 17.407913429424 EW= 195.124141374846 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2085, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8411 221 1 12 ---- TOTAL ENERGY FOR 8411 -TH ITER= -78.587200805754 edel = 0.338871D-02 : SOLVER = SUBMAT + RMM3 KI= 30.149169986455 HA= 273.760737815234 XC= -23.889728259907 LO= -571.144771936195 NL= 17.413250213813 EW= 195.124141374846 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2713, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8412 221 1 13 ---- TOTAL ENERGY FOR 8412 -TH ITER= -78.598969118348 edel = -0.117683D-01 : SOLVER = SUBMAT + RMM3 KI= 30.118844671238 HA= 272.618650199210 XC= -23.878731576523 LO= -569.987900525289 NL= 17.406026738170 EW= 195.124141374846 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3841, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8413 221 1 14 ---- TOTAL ENERGY FOR 8413 -TH ITER= -78.603450429476 edel = -0.448131D-02 : SOLVER = SUBMAT + RMM3 KI= 30.090706588747 HA= 271.411476408153 XC= -23.866728349110 LO= -568.760870011477 NL= 17.397823559366 EW= 195.124141374846 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4000, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8414 221 1 15 ---- TOTAL ENERGY FOR 8414 -TH ITER= -78.603750633214 edel = -0.300204D-03 : SOLVER = SUBMAT + RMM3 KI= 30.048980933415 HA= 270.444917530990 XC= -23.851272168656 LO= -567.740994654952 NL= 17.370476351143 EW= 195.124141374846 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2360, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8415 221 1 16 ---- TOTAL ENERGY FOR 8415 -TH ITER= -78.604281917751 edel = -0.531285D-03 : SOLVER = SUBMAT + RMM3 KI= 30.038292138741 HA= 270.629164938976 XC= -23.847521826718 LO= -567.914986360766 NL= 17.366627817170 EW= 195.124141374846 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1453, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8416 221 1 17 ---- TOTAL ENERGY FOR 8416 -TH ITER= -78.604747074883 edel = -0.465157D-03 : SOLVER = SUBMAT + RMM3 KI= 30.041973487832 HA= 270.855489315451 XC= -23.849291006142 LO= -568.145841754663 NL= 17.368781507794 EW= 195.124141374846 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8417 221 1 18 ---- TOTAL ENERGY FOR 8417 -TH ITER= -78.604837055469 edel = -0.899806D-04 : SOLVER = SUBMAT + RMM3 KI= 30.048114439172 HA= 271.143365376143 XC= -23.851809001742 LO= -568.441408676009 NL= 17.372759432122 EW= 195.124141374846 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8418 221 1 19 ---- TOTAL ENERGY FOR 8418 -TH ITER= -78.604824482357 edel = 0.125731D-04 : SOLVER = SUBMAT + RMM3 KI= 30.047950884626 HA= 271.174533699955 XC= -23.851666877551 LO= -568.472342244684 NL= 17.372558680451 EW= 195.124141374846 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8419 221 1 20 ---- TOTAL ENERGY FOR 8419 -TH ITER= -78.604875985914 edel = -0.515036D-04 : SOLVER = SUBMAT + RMM3 KI= 30.046248832068 HA= 271.088692264829 XC= -23.850932352840 LO= -568.385575290454 NL= 17.372549185638 EW= 195.124141374846 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8420 221 1 21 ---- TOTAL ENERGY FOR 8420 -TH ITER= -78.604891676739 edel = -0.156908D-04 : SOLVER = SUBMAT + RMM3 KI= 30.045011411907 HA= 271.028972187279 XC= -23.850444611793 LO= -568.324563349799 NL= 17.371991310821 EW= 195.124141374846 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8421 221 1 22 ---- TOTAL ENERGY FOR 8421 -TH ITER= -78.604894938710 edel = -0.326197D-05 : SOLVER = SUBMAT + RMM3 KI= 30.044472195635 HA= 270.992386630631 XC= -23.850216197617 LO= -568.287484906022 NL= 17.371805963817 EW= 195.124141374846 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8422 221 1 23 ---- TOTAL ENERGY FOR 8422 -TH ITER= -78.604895094973 edel = -0.156263D-06 : SOLVER = SUBMAT + RMM3 KI= 30.044091680631 HA= 270.977809916065 XC= -23.850059612828 LO= -568.272462140447 NL= 17.371583686760 EW= 195.124141374846 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8423 221 1 24 ---- TOTAL ENERGY FOR 8423 -TH ITER= -78.604895483848 edel = -0.388875D-06 : SOLVER = SUBMAT + RMM3 KI= 30.044131893509 HA= 270.981598782877 XC= -23.850078464767 LO= -568.276305983764 NL= 17.371616913452 EW= 195.124141374846 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8424 221 1 25 ---- TOTAL ENERGY FOR 8424 -TH ITER= -78.604895632750 edel = -0.148902D-06 : SOLVER = SUBMAT + RMM3 KI= 30.044099182036 HA= 270.981508308757 XC= -23.850069599749 LO= -568.276172803560 NL= 17.371597904920 EW= 195.124141374846 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8425 221 1 26 ---- TOTAL ENERGY FOR 8425 -TH ITER= -78.604895909415 edel = -0.276665D-06 : SOLVER = SUBMAT + RMM3 KI= 30.044308094803 HA= 270.991330703505 XC= -23.850149868163 LO= -568.286206787256 NL= 17.371680572851 EW= 195.124141374846 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8426 221 1 27 ---- TOTAL ENERGY FOR 8426 -TH ITER= -78.604895934356 edel = -0.249409D-07 : SOLVER = SUBMAT + RMM3 KI= 30.044325538692 HA= 270.993990528368 XC= -23.850154628079 LO= -568.288882544607 NL= 17.371683796423 EW= 195.124141374846 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8427 221 1 28 ---- TOTAL ENERGY FOR 8427 -TH ITER= -78.604895961509 edel = -0.271532D-07 : SOLVER = SUBMAT + RMM3 KI= 30.044316928929 HA= 270.993259244651 XC= -23.850151125466 LO= -568.288151786077 NL= 17.371689401608 EW= 195.124141374846 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8428 221 1 29 ---- TOTAL ENERGY FOR 8428 -TH ITER= -78.604895976859 edel = -0.153493D-07 : SOLVER = SUBMAT + RMM3 KI= 30.044288348303 HA= 270.992791546557 XC= -23.850140237900 LO= -568.287649427756 NL= 17.371672419091 EW= 195.124141374846 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8429 221 1 30 ---- TOTAL ENERGY FOR 8429 -TH ITER= -78.604895984331 edel = -0.747224D-08 : SOLVER = SUBMAT + RMM3 KI= 30.044263242360 HA= 270.991947441498 XC= -23.850130902344 LO= -568.286778447483 NL= 17.371661306792 EW= 195.124141374846 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8430 221 1 31 ---- TOTAL ENERGY FOR 8430 -TH ITER= -78.604895993064 edel = -0.873302D-08 : SOLVER = SUBMAT + RMM3 KI= 30.044256701690 HA= 270.991726035261 XC= -23.850128411235 LO= -568.286552488445 NL= 17.371660794819 EW= 195.124141374846 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8431 221 1 32 ---- TOTAL ENERGY FOR 8431 -TH ITER= -78.604895994211 edel = -0.114687D-08 : SOLVER = SUBMAT + RMM3 KI= 30.044253053523 HA= 270.991274733702 XC= -23.850127049410 LO= -568.286100901676 NL= 17.371662794805 EW= 195.124141374846 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1147D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.991796579176D-03 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 8431 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.324621 5.377668 12.045465 0.000028 0.000000 0.000991 0.000992 !forc 2 11 9.916745 1.792556 33.166907 -0.000028 0.000000 -0.000991 0.000992 !forc 3 2 8.444790 5.377668 10.626627 -0.000072 0.000000 0.000791 0.000794 !forc 4 12 5.796576 1.792556 34.585746 0.000072 0.000000 -0.000791 0.000794 !forc 5 3 3.830456 1.792556 9.298427 -0.000010 0.000000 0.000730 0.000730 !forc 6 13 10.410910 5.377668 35.913945 0.000010 0.000000 -0.000730 0.000730 !forc 7 4 10.522539 1.792556 9.127383 -0.000035 0.000000 0.000696 0.000697 !forc 8 14 3.718827 5.377668 36.084990 0.000035 0.000000 -0.000696 0.000697 !forc 9 5 0.064784 1.792556 6.860543 -0.000015 0.000000 0.000581 0.000582 !forc 10 15 -0.129453 5.377668 38.370742 0.000015 0.000000 -0.000581 0.000582 STRESS TENSOR KI 0.0042769855 0.0000000000 0.0000093040 0.0000000000 0.0043151874 -0.0000000000 0.0000093040 -0.0000000000 0.0043587661 STRESS TENSOR G1 -0.0004254079 -0.0000000000 -0.0000045588 -0.0000000000 -0.0004237442 -0.0000000000 -0.0000045588 -0.0000000000 -0.0004354875 STRESS TENSOR G2 0.0003014918 0.0000000000 0.0000030222 0.0000000000 0.0003014100 0.0000000000 0.0000030222 0.0000000000 0.0003075493 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014509200 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014509200 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014509200 STRESS TENSOR XC -0.0015748361 -0.0000000000 -0.0000015367 -0.0000000000 -0.0015732543 -0.0000000000 -0.0000015367 -0.0000000000 -0.0015788582 STRESS TENSOR LO -0.1179438106 -0.0000000000 0.0010226290 -0.0000000000 -0.1199812019 -0.0000000000 0.0010226290 -0.0000000000 0.1135122721 STRESS TENSOR HA 0.0568536975 0.0000000000 -0.0003270025 0.0000000000 0.0577010374 0.0000000000 -0.0003270025 0.0000000000 -0.0561477854 STRESS TENSOR NL 0.0052493126 0.0000000000 -0.0000534554 0.0000000000 0.0052567045 -0.0000000000 -0.0000534554 -0.0000000000 0.0052195934 STRESS TENSOR EW 0.0531278585 0.0000000000 -0.0006501703 0.0000000000 0.0542936095 0.0000000000 -0.0006501703 0.0000000000 -0.0653661564 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000107926 0.0000000000 -0.0000002318 0.0000000000 0.0000120827 0.0000000000 -0.0000002318 0.0000000000 -0.0000021684 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000107926 0.0000000000 -0.0000002318 0.0000000000 0.0000120827 0.0000000000 -0.0000002318 0.0000000000 -0.0000021684 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.32462140 5.37766814 12.04546529 0.3034979 0.7500000 0.2664352 !ion 2 8.44478981 5.37766814 10.62662676 0.5913587 0.7500000 0.2351870 !ion 3 3.83045610 1.79255605 9.29842726 0.2686808 0.2500000 0.2056875 !ion 4 10.52253898 1.79255605 9.12738258 0.7364450 0.2500000 0.2021015 !ion 5 0.06478362 1.79255605 6.86054297 0.0052141 0.2500000 0.1516791 !ion 6 7.02219259 1.79255605 6.18480571 0.4914743 0.2500000 0.1369428 !ion 7 -0.00033605 5.37766814 4.20032651 0.0003963 0.7500000 0.0928635 !ion 8 7.16792821 5.37766814 3.59866131 0.5014028 0.7500000 0.0797710 !ion 9 3.38943990 5.37766814 1.30106232 0.2370542 0.7500000 0.0288638 !ion 10 10.92945889 5.37766814 1.28708858 0.7641054 0.7500000 0.0287752 !ion 11 9.91674474 1.79255605 33.16690747 0.6965021 0.2500000 0.7335648 !ion 12 5.79657632 1.79255605 34.58574600 0.4086413 0.2500000 0.7648130 !ion 13 10.41091003 5.37766814 35.91394550 0.7313192 0.7500000 0.7943125 !ion 14 3.71882715 5.37766814 36.08499018 0.2635550 0.7500000 0.7978985 !ion 15 -0.12945349 5.37766814 38.37074164 -0.0052141 0.7500000 0.8483209 !ion 16 7.21917355 5.37766814 39.02756704 0.5085257 0.7500000 0.8630572 !ion 17 -0.06433381 1.79255605 41.03095811 -0.0003963 0.2500000 0.9071365 !ion 18 7.07343793 1.79255605 41.61371145 0.4985972 0.2500000 0.9202290 !ion 19 10.85192623 1.79255605 43.91131044 0.7629458 0.2500000 0.9711362 !ion 20 3.31190724 1.79255605 43.92528418 0.2358946 0.2500000 0.9712248 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.06845479 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.009086 0.020373 0.027323 0.074618 0.085911 0.102306 ik = 2 0.033188 0.046334 0.052983 0.103067 0.104521 0.134013 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.04000 8 2 3 11 betar_dot_Psi 0.03100 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02900 36 4 5 26 m_Force_term_drv_of_flmt 0.01400 1 5 6 16 evolve_WFs_in_subspace 0.01300 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00500 2 8 9 10 modified_gram_schmidt 0.00200 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 28 m_Force_term_Elocal_and_Epc 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303498 0.750000 0.266435 4.3246 5.3777 12.0455 1 1 1 !** 2 0.591359 0.750000 0.235187 8.4448 5.3777 10.6266 1 1 1 !** 3 0.268681 0.250000 0.205687 3.8305 1.7926 9.2984 1 1 1 !** 4 0.736445 0.250000 0.202101 10.5225 1.7926 9.1274 1 1 1 !** 5 0.005214 0.250000 0.151679 0.0648 1.7926 6.8605 1 1 1 !** 6 0.491474 0.250000 0.136943 7.0222 1.7926 6.1848 1 1 1 !** 7 0.000396 0.750000 0.092863 -0.0003 5.3777 4.2003 1 1 1 !** 8 0.501403 0.750000 0.079771 7.1679 5.3777 3.5987 1 1 1 !** 9 0.237054 0.750000 0.028864 3.3894 5.3777 1.3011 1 1 1 !** 10 0.764105 0.750000 0.028775 10.9295 5.3777 1.2871 1 1 1 !** 11 0.696502 0.250000 0.733565 9.9167 1.7926 33.1669 1 1 1 !** 12 0.408641 0.250000 0.764813 5.7966 1.7926 34.5857 1 1 1 !** 13 0.731319 0.750000 0.794313 10.4109 5.3777 35.9139 1 1 1 !** 14 0.263555 0.750000 0.797899 3.7188 5.3777 36.0850 1 1 1 !** 15 -0.005214 0.750000 0.848321 -0.1295 5.3777 38.3707 1 1 1 !** 16 0.508526 0.750000 0.863057 7.2192 5.3777 39.0276 1 1 1 !** 17 -0.000396 0.250000 0.907137 -0.0643 1.7926 41.0310 1 1 1 !** 18 0.498597 0.250000 0.920229 7.0734 1.7926 41.6137 1 1 1 !** 19 0.762946 0.250000 0.971136 10.8519 1.7926 43.9113 1 1 1 !** 20 0.235895 0.250000 0.971225 3.3119 1.7926 43.9253 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.3060360003 -0.0000000000 -0.0189118622 b_vector -0.0000000000 7.1702241919 -0.0000000000 c_vector -0.0646698654 0.0000000000 45.2312846195 -- stress tensor obtained from iteration_unit_cell 221 -- -0.0000107926 0.0000000000 -0.0000002318 0.0000000000 0.0000120827 0.0000000000 -0.0000002318 0.0000000000 -0.0000021684 -- current cps and pos -- 4.3246213981 5.3776681439 12.0454652897 0.3034978889 0.7500000000 0.2664351698 8.4447898108 5.3776681439 10.6266267595 0.5913587330 0.7500000000 0.2351870070 3.8304561026 1.7925560480 9.2984272588 0.2686808480 0.2500000000 0.2056874703 10.5225389841 1.7925560480 9.1273825774 0.7364450124 0.2500000000 0.2021014924 0.0647836204 1.7925560480 6.8605429749 0.0052140711 0.2500000000 0.1516791230 7.0221925888 1.7925560480 6.1848057140 0.4914742745 0.2500000000 0.1369428364 -0.0003360546 5.3776681439 4.2003265051 0.0003962952 0.7500000000 0.0928634691 7.1679282058 5.3776681439 3.5986613086 0.5014028333 0.7500000000 0.0797709771 3.3894399010 5.3776681439 1.3010623214 0.2370542418 0.7500000000 0.0288637714 10.9294588926 5.3776681439 1.2870885814 0.7641054294 0.7500000000 0.0287751995 9.9167447369 1.7925560480 33.1669074677 0.6965021111 0.2500000000 0.7335648302 5.7965763242 1.7925560480 34.5857459978 0.4086412670 0.2500000000 0.7648129930 10.4109100323 5.3776681439 35.9139454985 0.7313191520 0.7500000000 0.7943125297 3.7188271509 5.3776681439 36.0849901800 0.2635549876 0.7500000000 0.7978985076 -0.1294534858 5.3776681439 38.3707416447 -0.0052140711 0.7500000000 0.8483208770 7.2191735461 5.3776681439 39.0275670433 0.5085257255 0.7500000000 0.8630571636 -0.0643338108 1.7925560480 41.0309581144 -0.0003962952 0.2500000000 0.9071365309 7.0734379292 1.7925560480 41.6137114488 0.4985971667 0.2500000000 0.9202290229 10.8519262340 1.7925560480 43.9113104359 0.7629457582 0.2500000000 0.9711362286 3.3119072424 1.7925560480 43.9252841759 0.2358945706 0.2500000000 0.9712248005 -- max. stress : 0.0000120827 -- -- force acting on the unit cell -- a_vector -0.0001543948 -0.0000000000 -0.0000032758 b_vector 0.0000000000 0.0000866354 0.0000000000 c_vector -0.0000097889 0.0000000000 -0.0000980638 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0005166974 0.0000000000 0.0000755306 b_vector -0.0000000000 -0.0002308609 0.0000000000 c_vector 0.0002258995 -0.0000000000 -0.0080028773 max: 0.0080028773 -- new lattice -- a_vector 14.3065526977 -0.0000000000 -0.0188363316 b_vector -0.0000000000 7.1699933310 -0.0000000000 c_vector -0.0644439659 0.0000000000 45.2232817422 -- new cps and pos -- 4.3248384022 5.3774949982 12.0433559651 0.3034978889 0.7500000000 0.2664351698 8.4451484929 5.3774949982 10.6247892525 0.5913587330 0.7500000000 0.2351870070 3.8306413940 1.7924983327 9.2968014609 0.2686808480 0.2500000000 0.2056874703 10.5229651579 1.7924983327 9.1258208081 0.7364450124 0.2500000000 0.2021014924 0.0648205788 1.7924983327 6.8593294993 0.0052140711 0.2500000000 0.1516791230 7.0224774676 1.7924983327 6.1837468986 0.4914742745 0.2500000000 0.1369428364 -0.0003148720 5.3774949982 4.1995833601 0.0003962952 0.7500000000 0.0928634691 7.1682052996 5.3774949982 3.5980607825 0.5014028333 0.7500000000 0.0797709771 3.3895689066 5.3774949982 1.3008492330 0.2370542418 0.7500000000 0.0288637714 10.9298602042 5.3774949982 1.2869160104 0.7641054294 0.7500000000 0.0287751995 9.9172703297 1.7924983327 33.1610894456 0.6965021111 0.2500000000 0.7335648302 5.7969602389 1.7924983327 34.5796561582 0.4086412670 0.2500000000 0.7648129930 10.4114673379 5.3774949982 35.9076439498 0.7313191520 0.7500000000 0.7943125297 3.7191435740 5.3774949982 36.0786246025 0.2635549876 0.7500000000 0.7978985076 -0.1292645446 5.3774949982 38.3639522429 -0.0052140711 0.7500000000 0.8483208770 7.2196312643 5.3774949982 39.0206985120 0.5085257255 0.7500000000 0.8630571636 -0.0641290938 1.7924983327 41.0236983821 -0.0003962952 0.2500000000 0.9071365309 7.0739034323 1.7924983327 41.6063846281 0.4985971667 0.2500000000 0.9202290229 10.8525398253 1.7924983327 43.9035961776 0.7629457582 0.2500000000 0.9711362286 3.3122485277 1.7924983327 43.9175294002 0.2358945706 0.2500000000 0.9712248005 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4392 0.0000 0.0002 14.3066 -0.0000 -0.0644 0.0000 0.8763 0.0000 -0.0000 7.1700 0.0000 0.0006 -0.0000 0.1389 -0.0188 -0.0000 45.2233 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.30657 a2= 7.16999 a3= 45.22333 a.u. a = 90.00000 b = 90.15708 g = 90.00000 deg. axis angle 19.42944 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4392 0.0000 0.0002 14.3066 -0.0000 -0.0644 0.0000 0.8763 0.0000 -0.0000 7.1700 0.0000 0.0006 -0.0000 0.1389 -0.0188 -0.0000 45.2233 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.324838402 5.377494998 12.043355965 0.000000000 2 8.445148493 5.377494998 10.624789252 0.000000000 3 3.830641394 1.792498333 9.296801461 0.000000000 4 10.522965158 1.792498333 9.125820808 0.000000000 5 0.064820579 1.792498333 6.859329499 0.000000000 6 7.022477468 1.792498333 6.183746899 0.000000000 7 -0.000314872 5.377494998 4.199583360 0.000000000 8 7.168205300 5.377494998 3.598060783 0.000000000 9 3.389568907 5.377494998 1.300849233 0.000000000 10 10.929860204 5.377494998 1.286916010 0.000000000 11 9.917270330 1.792498333 33.161089446 0.000000000 12 5.796960239 1.792498333 34.579656158 0.000000000 13 10.411467338 5.377494998 35.907643950 0.000000000 14 3.719143574 5.377494998 36.078624603 0.000000000 15 -0.129264545 5.377494998 38.363952243 0.000000000 16 7.219631264 5.377494998 39.020698512 0.000000000 17 -0.064129094 1.792498333 41.023698382 0.000000000 18 7.073903432 1.792498333 41.606384628 0.000000000 19 10.852539825 1.792498333 43.903596178 0.000000000 20 3.312248528 1.792498333 43.917529400 0.000000000 === Symmetrized internal coordinates === 1 0.303497889 0.750000000 0.266435170 2 0.591358733 0.750000000 0.235187007 3 0.268680848 0.250000000 0.205687470 4 0.736445012 0.250000000 0.202101492 5 0.005214071 0.250000000 0.151679123 6 0.491474274 0.250000000 0.136942836 7 0.000396295 0.750000000 0.092863469 8 0.501402833 0.750000000 0.079770977 9 0.237054242 0.750000000 0.028863771 10 0.764105429 0.750000000 0.028775199 11 0.696502111 0.250000000 0.733564830 12 0.408641267 0.250000000 0.764812993 13 0.731319152 0.750000000 0.794312530 14 0.263554988 0.750000000 0.797898508 15 -0.005214071 0.750000000 0.848320877 16 0.508525726 0.750000000 0.863057164 17 -0.000396295 0.250000000 0.907136531 18 0.498597167 0.250000000 0.920229023 19 0.762945758 0.250000000 0.971136229 20 0.235894571 0.250000000 0.971224801 === Lattice parameters === a ,b ,c = 14.30656510 7.16999333 45.22332766 Bohr alpha,beta,gamma = 90.00000000 90.15708431 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 3.5850 0.0000 1.0000 0.0000 0.5000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 3.5850 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 58 KNXP,KNYP,KNZP = 19 10 58 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 58 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5039 40091 40091 !pwBS kgp_reduced = 40091 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40091 !kgp = 40091 !kgp_reduced = 40091 !|| ista_kngp, iend_kngp = 1, 2005, mp_kngp = 2005, kngp = 40091 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 781 n_rGpv = 19 10 58 mmdim = 38 20 116 !pwBS: g_list size = 38 20 116 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 179382144 179252288 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 195038912 195039040 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1097 -0.3286 0.0693 -0.2500 -0.3750 0.5000 0.5000 2 -0.1097 -0.1095 0.0693 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5035 5035 6213 !# JJT(=sum(iba)) = 10017 MEAN GRV = 3.99985054 !# pwbs kg_gamma = 0 ! iba( 1) = 4982, nbase( 4982, 1) = 6213 ! iba( 2) = 5035, nbase( 5035, 2) = 5679 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2005, mp_kgpm = 2005, kgpm = 40091 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4982 <> !|| ik = 2 iba( 2) = 5035 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002058234092 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2058234092D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40091 newldg = 13317 Ewald sum = 0.195069719987D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.85000 1 1 2 8 m_XC_cal_potential 0.08700 4 2 3 15 m_ES_Vnonlocal_W 0.04000 8 3 4 11 betar_dot_Psi 0.03700 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03400 42 5 6 2 m_PP_vanderbilt_type 0.01900 2 6 7 26 m_Force_term_drv_of_flmt 0.01400 1 7 8 16 evolve_WFs_in_subspace 0.01300 2 8 9 4 m_PP_local_part 0.01300 1 9 10 12 energy_eigen_values 0.01100 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00500 4 12 13 25 m_CD_mix_pulay 0.00100 1 13 14 28 m_Force_term_Elocal_and_Epc 0.00100 1 14 15 30 m_CD_wd_chgq 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 8432 222 1 1 ---- TOTAL ENERGY FOR 8432 -TH ITER= -49.329024272185 edel = 0.292759D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.438669965626 HA= 210.634953747053 XC= -21.980822112965 LO= -502.045720655459 NL= 17.554282884583 EW= 195.069719986735 PC= 0.000000000000 EN= -0.000108087759 PHYSICALLY CORRECT ENERGY = -49.328970228306 ### Warning(4202): Number of <> = 1178, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 8432) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.31 6 1 2 17 decide_correction_vector 0.05600 21.54 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04500 17.31 54 3 4 15 m_ES_Vnonlocal_W 0.04000 15.38 8 4 5 20 prepare_Hloc_phi 0.04000 15.38 6 5 6 11 betar_dot_Psi 0.03200 12.31 10 6 7 8 m_XC_cal_potential 0.02400 9.23 2 7 8 16 evolve_WFs_in_subspace 0.01200 4.62 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.69 6 9 10 22 m_CD_softpart 0.00700 2.69 1 10 Total cputime of ( 8432 )-th iteration 0.26000 / 1830.502 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8433 222 1 2 ---- TOTAL ENERGY FOR 8433 -TH ITER= -76.068979093491 edel = -0.267400D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.734064990272 HA= 291.251451291857 XC= -24.297559142054 LO= -591.650984003475 NL= 20.824327783174 EW= 195.069719986735 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 103, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8434 222 1 3 ---- TOTAL ENERGY FOR 8434 -TH ITER= -77.883859856636 edel = -0.181488D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.651068168107 HA= 285.210948726838 XC= -24.389117833694 LO= -585.083440863501 NL= 19.656961958878 EW= 195.069719986735 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8435 222 1 4 ---- TOTAL ENERGY FOR 8435 -TH ITER= -78.242519623178 edel = -0.358660D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.204094113391 HA= 283.437643681805 XC= -24.275746322700 LO= -582.575174752255 NL= 18.896943669845 EW= 195.069719986735 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8436 222 1 5 ---- TOTAL ENERGY FOR 8436 -TH ITER= -78.435481723866 edel = -0.192962D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.320568163561 HA= 281.007000274165 XC= -23.958971737552 LO= -578.512931966879 NL= 17.639133556104 EW= 195.069719986735 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8437 222 1 6 ---- TOTAL ENERGY FOR 8437 -TH ITER= -78.456809728425 edel = -0.213280D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.334811429796 HA= 280.610689085787 XC= -23.960713447355 LO= -578.119911702703 NL= 17.608594919315 EW= 195.069719986735 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8438 222 1 7 ---- TOTAL ENERGY FOR 8438 -TH ITER= -78.524659879822 edel = -0.678502D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.304709685663 HA= 278.133413883029 XC= -23.950516990643 LO= -575.576736063684 NL= 17.494749619079 EW= 195.069719986735 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8439 222 1 8 ---- TOTAL ENERGY FOR 8439 -TH ITER= -78.544861051563 edel = -0.202012D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.230271687994 HA= 277.171747673566 XC= -23.923365597401 LO= -574.525087626372 NL= 17.431852823916 EW= 195.069719986735 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 206, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8440 222 1 9 ---- TOTAL ENERGY FOR 8440 -TH ITER= -78.587431519829 edel = -0.425705D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.143963285515 HA= 274.088808109095 XC= -23.890413008651 LO= -571.406930940910 NL= 17.407421048386 EW= 195.069719986735 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 941, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8441 222 1 10 ---- TOTAL ENERGY FOR 8441 -TH ITER= -78.594595811089 edel = -0.716429D-02 : SOLVER = SUBMAT + PKOSUGI KI= 30.119043355296 HA= 273.165639815417 XC= -23.881392762834 LO= -570.462957359863 NL= 17.395351154160 EW= 195.069719986735 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3217, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8442 222 1 11 ---- TOTAL ENERGY FOR 8442 -TH ITER= -78.599924592193 edel = -0.532878D-02 : SOLVER = SUBMAT + RMM3 KI= 30.117906403381 HA= 272.526651660163 XC= -23.879377899297 LO= -569.840846901131 NL= 17.406022157956 EW= 195.069719986735 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3299, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 8442) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.00 8 1 2 11 betar_dot_Psi 0.03200 20.00 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 16.88 36 3 4 8 m_XC_cal_potential 0.02300 14.37 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.75 2 5 6 22 m_CD_softpart 0.00700 4.38 1 6 7 12 energy_eigen_values 0.00500 3.12 2 7 8 10 modified_gram_schmidt 0.00200 1.25 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 8442 )-th iteration 0.16000 / 1833.006 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8443 222 1 12 ---- TOTAL ENERGY FOR 8443 -TH ITER= -78.602196534784 edel = -0.227194D-02 : SOLVER = SUBMAT + RMM3 KI= 30.102487920052 HA= 272.019659766108 XC= -23.873310429531 LO= -569.321006221308 NL= 17.400252443161 EW= 195.069719986735 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4083, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8444 222 1 13 ---- TOTAL ENERGY FOR 8444 -TH ITER= -78.604069140228 edel = -0.187261D-02 : SOLVER = SUBMAT + RMM3 KI= 30.068196351353 HA= 271.336000259061 XC= -23.858827869093 LO= -568.605627816469 NL= 17.386469948184 EW= 195.069719986735 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4128, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8445 222 1 14 ---- TOTAL ENERGY FOR 8445 -TH ITER= -78.604613832691 edel = -0.544692D-03 : SOLVER = SUBMAT + RMM3 KI= 30.060324105758 HA= 271.081571117984 XC= -23.856019936031 LO= -568.335685099139 NL= 17.375475992002 EW= 195.069719986735 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1942, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8446 222 1 15 ---- TOTAL ENERGY FOR 8446 -TH ITER= -78.604561807900 edel = 0.520248D-04 : SOLVER = SUBMAT + RMM3 KI= 30.060899465706 HA= 271.271699540026 XC= -23.856276412455 LO= -568.527418303811 NL= 17.376813915900 EW= 195.069719986735 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1378, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8447 222 1 16 ---- TOTAL ENERGY FOR 8447 -TH ITER= -78.604813191527 edel = -0.251384D-03 : SOLVER = SUBMAT + RMM3 KI= 30.049377053415 HA= 271.006481597193 XC= -23.852067855767 LO= -568.250574808473 NL= 17.372250835370 EW= 195.069719986735 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8448 222 1 17 ---- TOTAL ENERGY FOR 8448 -TH ITER= -78.604850407348 edel = -0.372158D-04 : SOLVER = SUBMAT + RMM3 KI= 30.046457784452 HA= 270.954287894639 XC= -23.851131501269 LO= -568.194158066653 NL= 17.369973494748 EW= 195.069719986735 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8449 222 1 18 ---- TOTAL ENERGY FOR 8449 -TH ITER= -78.604862431786 edel = -0.120244D-04 : SOLVER = SUBMAT + RMM3 KI= 30.046378716448 HA= 270.958392378131 XC= -23.851142418510 LO= -568.199348710018 NL= 17.371137615429 EW= 195.069719986735 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8450 222 1 19 ---- TOTAL ENERGY FOR 8450 -TH ITER= -78.604867376384 edel = -0.494460D-05 : SOLVER = SUBMAT + RMM3 KI= 30.046389413834 HA= 270.925142554277 XC= -23.850997678689 LO= -568.167595083738 NL= 17.372473431196 EW= 195.069719986735 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8451 222 1 20 ---- TOTAL ENERGY FOR 8451 -TH ITER= -78.604868194708 edel = -0.818324D-06 : SOLVER = SUBMAT + RMM3 KI= 30.045991094349 HA= 270.919449644538 XC= -23.850861001877 LO= -568.161254790678 NL= 17.372086872224 EW= 195.069719986735 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8452 222 1 21 ---- TOTAL ENERGY FOR 8452 -TH ITER= -78.604870003925 edel = -0.180922D-05 : SOLVER = SUBMAT + RMM3 KI= 30.046347058490 HA= 270.936458853739 XC= -23.850993203179 LO= -568.178654254119 NL= 17.372251554409 EW= 195.069719986735 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8453 222 1 22 ---- TOTAL ENERGY FOR 8453 -TH ITER= -78.604870407301 edel = -0.403376D-06 : SOLVER = SUBMAT + RMM3 KI= 30.046453424612 HA= 270.938459675195 XC= -23.851029653255 LO= -568.180811679999 NL= 17.372337839410 EW= 195.069719986735 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8454 222 1 23 ---- TOTAL ENERGY FOR 8454 -TH ITER= -78.604870581047 edel = -0.173746D-06 : SOLVER = SUBMAT + RMM3 KI= 30.046401951487 HA= 270.940156134858 XC= -23.851013436141 LO= -568.182426169583 NL= 17.372290951597 EW= 195.069719986735 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8455 222 1 24 ---- TOTAL ENERGY FOR 8455 -TH ITER= -78.604870692785 edel = -0.111738D-06 : SOLVER = SUBMAT + RMM3 KI= 30.046353208730 HA= 270.940850786053 XC= -23.850996922524 LO= -568.183054632063 NL= 17.372256880284 EW= 195.069719986735 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 8455) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 23.53 8 1 2 11 betar_dot_Psi 0.03100 18.24 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 17.06 36 3 4 8 m_XC_cal_potential 0.02400 14.12 2 4 5 16 evolve_WFs_in_subspace 0.02200 12.94 2 5 6 22 m_CD_softpart 0.00700 4.12 1 6 7 12 energy_eigen_values 0.00500 2.94 2 7 8 10 modified_gram_schmidt 0.00300 1.76 2 8 9 23 m_CD_hardpart 0.00100 0.59 1 9 10 25 m_CD_mix_pulay 0.00100 0.59 1 10 Total cputime of ( 8455 )-th iteration 0.17000 / 1835.097 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8456 222 1 25 ---- TOTAL ENERGY FOR 8456 -TH ITER= -78.604870741419 edel = -0.486340D-07 : SOLVER = SUBMAT + RMM3 KI= 30.046288256379 HA= 270.939364087363 XC= -23.850970284876 LO= -568.181502937805 NL= 17.372230150786 EW= 195.069719986735 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 8456) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.00 8 1 2 11 betar_dot_Psi 0.03000 18.75 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02600 16.25 36 3 4 8 m_XC_cal_potential 0.02300 14.37 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.12 2 5 6 22 m_CD_softpart 0.00700 4.38 1 6 7 12 energy_eigen_values 0.00500 3.12 2 7 8 10 modified_gram_schmidt 0.00300 1.88 2 8 9 25 m_CD_mix_pulay 0.00100 0.62 1 9 Total cputime of ( 8456 )-th iteration 0.16000 / 1835.258 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8457 222 1 26 ---- TOTAL ENERGY FOR 8457 -TH ITER= -78.604870799669 edel = -0.582509D-07 : SOLVER = SUBMAT + RMM3 KI= 30.046250917946 HA= 270.939300466902 XC= -23.850956723281 LO= -568.181403357928 NL= 17.372217909957 EW= 195.069719986735 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8458 222 1 27 ---- TOTAL ENERGY FOR 8458 -TH ITER= -78.604870814019 edel = -0.143494D-07 : SOLVER = SUBMAT + RMM3 KI= 30.046236857119 HA= 270.938880224654 XC= -23.850950636343 LO= -568.180976333912 NL= 17.372219087727 EW= 195.069719986735 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8459 222 1 28 ---- TOTAL ENERGY FOR 8459 -TH ITER= -78.604870823626 edel = -0.960755D-08 : SOLVER = SUBMAT + RMM3 KI= 30.046249834495 HA= 270.939124972374 XC= -23.850955680576 LO= -568.181237020151 NL= 17.372227083496 EW= 195.069719986735 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8460 222 1 29 ---- TOTAL ENERGY FOR 8460 -TH ITER= -78.604870832296 edel = -0.866926D-08 : SOLVER = SUBMAT + RMM3 KI= 30.046234668561 HA= 270.938672544139 XC= -23.850949807067 LO= -568.180771910972 NL= 17.372223686308 EW= 195.069719986735 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8461 222 1 30 ---- TOTAL ENERGY FOR 8461 -TH ITER= -78.604870834557 edel = -0.226176D-08 : SOLVER = SUBMAT + RMM3 KI= 30.046230013503 HA= 270.938627935487 XC= -23.850948128248 LO= -568.180723316621 NL= 17.372222674588 EW= 195.069719986735 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8462 222 1 31 ---- TOTAL ENERGY FOR 8462 -TH ITER= -78.604870835997 edel = -0.143974D-08 : SOLVER = SUBMAT + RMM3 KI= 30.046230843202 HA= 270.938671629184 XC= -23.850948637164 LO= -568.180769013820 NL= 17.372224355866 EW= 195.069719986735 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1440D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 8462 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.324838 5.377495 12.043356 0.000040 0.000000 0.001034 0.001035 !forc 2 11 9.917270 1.792498 33.161089 -0.000040 0.000000 -0.001034 0.001035 !forc 3 2 8.445148 5.377495 10.624789 -0.000082 0.000000 0.000820 0.000824 !forc 4 12 5.796960 1.792498 34.579656 0.000082 0.000000 -0.000820 0.000824 !forc 5 3 3.830641 1.792498 9.296801 -0.000030 0.000000 0.000734 0.000735 !forc 6 13 10.411467 5.377495 35.907644 0.000030 0.000000 -0.000734 0.000735 !forc 7 4 10.522965 1.792498 9.125821 -0.000017 0.000000 0.000722 0.000722 !forc 8 14 3.719144 5.377495 36.078625 0.000017 0.000000 -0.000722 0.000722 !forc 9 5 0.064821 1.792498 6.859329 -0.000014 0.000000 0.000610 0.000611 !forc 10 15 -0.129265 5.377495 38.363952 0.000014 0.000000 -0.000610 0.000611 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 40091 newldg = 13317 Ewald sum = 0.194871653904D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 8462) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 19.90 8 1 2 11 betar_dot_Psi 0.03800 18.45 12 2 3 8 m_XC_cal_potential 0.03600 17.48 3 3 4 13 m_ES_WF_in_Rspace(1) 0.03300 16.02 42 4 5 26 m_Force_term_drv_of_flmt 0.01500 7.28 1 5 6 16 evolve_WFs_in_subspace 0.01300 6.31 2 6 7 12 energy_eigen_values 0.01100 5.34 4 7 8 22 m_CD_softpart 0.00700 3.40 1 8 9 10 modified_gram_schmidt 0.00400 1.94 4 9 10 25 m_CD_mix_pulay 0.00100 0.49 1 10 Total cputime of ( 8462 )-th iteration 0.20600 / 1836.266 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8463 222 2 1 ---- TOTAL ENERGY FOR 8463 -TH ITER= -78.604895433227 edel = -0.245972D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.042893578351 HA= 270.743022694637 XC= -23.849574531785 LO= -567.784010086285 NL= 17.371119007668 EW= 194.871653904188 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 8463) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05900 22.69 6 1 2 17 decide_correction_vector 0.05600 21.54 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.15 54 3 4 15 m_ES_Vnonlocal_W 0.04100 15.77 8 4 5 20 prepare_Hloc_phi 0.04000 15.38 6 5 6 11 betar_dot_Psi 0.03100 11.92 10 6 7 8 m_XC_cal_potential 0.02400 9.23 2 7 8 16 evolve_WFs_in_subspace 0.01200 4.62 2 8 9 22 m_CD_softpart 0.00700 2.69 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.31 6 10 Total cputime of ( 8463 )-th iteration 0.26000 / 1836.526 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8464 222 2 2 ---- TOTAL ENERGY FOR 8464 -TH ITER= -78.604895500066 edel = -0.668396D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.042782698117 HA= 270.733699392029 XC= -23.849538700568 LO= -567.774736107367 NL= 17.371243313536 EW= 194.871653904188 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8465 222 2 3 ---- TOTAL ENERGY FOR 8465 -TH ITER= -78.604895596263 edel = -0.961965D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042837311622 HA= 270.735775693294 XC= -23.849562247489 LO= -567.776884827610 NL= 17.371284569734 EW= 194.871653904188 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 8 Subroutines ( 8465) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.79 8 1 2 11 betar_dot_Psi 0.03100 19.50 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 16.98 36 3 4 8 m_XC_cal_potential 0.02400 15.09 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.18 2 5 6 22 m_CD_softpart 0.00800 5.03 1 6 7 12 energy_eigen_values 0.00500 3.14 2 7 8 10 modified_gram_schmidt 0.00200 1.26 2 8 Total cputime of ( 8465 )-th iteration 0.15900 / 1836.945 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8466 222 2 4 ---- TOTAL ENERGY FOR 8466 -TH ITER= -78.604895667930 edel = -0.716676D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042885486859 HA= 270.738408323849 XC= -23.849579238893 LO= -567.779572734684 NL= 17.371308590749 EW= 194.871653904188 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8467 222 2 5 ---- TOTAL ENERGY FOR 8467 -TH ITER= -78.604895717863 edel = -0.499328D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042962157665 HA= 270.743364311609 XC= -23.849607983526 LO= -567.784632550689 NL= 17.371364442890 EW= 194.871653904188 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8468 222 2 6 ---- TOTAL ENERGY FOR 8468 -TH ITER= -78.604895719990 edel = -0.212695D-08 : SOLVER = SUBMAT + RMM3 KI= 30.042961317612 HA= 270.743346671834 XC= -23.849606631308 LO= -567.784617377461 NL= 17.371366395146 EW= 194.871653904188 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8469 222 2 7 ---- TOTAL ENERGY FOR 8469 -TH ITER= -78.604895720235 edel = -0.245123D-09 : SOLVER = SUBMAT + RMM3 KI= 30.042965029368 HA= 270.743447112600 XC= -23.849607485103 LO= -567.784726779403 NL= 17.371372498115 EW= 194.871653904188 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.2451D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.967226571473D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 8469 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.324978 5.377495 12.046975 0.000004 0.000000 0.000967 0.000967 !forc 2 11 9.917131 1.792498 33.157471 -0.000004 0.000000 -0.000967 0.000967 !forc 3 2 8.444863 5.377495 10.627660 -0.000044 0.000000 0.000772 0.000774 !forc 4 12 5.797246 1.792498 34.576785 0.000044 0.000000 -0.000772 0.000774 !forc 5 3 3.830537 1.792498 9.299370 0.000007 0.000000 0.000742 0.000742 !forc 6 13 10.411572 5.377495 35.905075 -0.000007 0.000000 -0.000742 0.000742 !forc 7 4 10.522905 1.792498 9.128349 -0.000052 0.000000 0.000688 0.000690 !forc 8 14 3.719204 5.377495 36.076097 0.000052 0.000000 -0.000688 0.000690 !forc 9 5 0.064773 1.792498 6.861466 -0.000021 0.000000 0.000553 0.000553 !forc 10 15 -0.129217 5.377495 38.361816 0.000021 0.000000 -0.000553 0.000553 STRESS TENSOR KI 0.0042774982 0.0000000000 0.0000092937 0.0000000000 0.0043159562 0.0000000000 0.0000092937 0.0000000000 0.0043591701 STRESS TENSOR G1 -0.0004254861 0.0000000000 -0.0000045600 0.0000000000 -0.0004238286 0.0000000000 -0.0000045600 0.0000000000 -0.0004355564 STRESS TENSOR G2 0.0003015456 0.0000000000 0.0000030230 0.0000000000 0.0003014686 0.0000000000 0.0000030230 0.0000000000 0.0003075966 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014511345 0.0000000000 -0.0000000000 0.0000000000 -0.0014511345 0.0000000000 -0.0000000000 0.0000000000 -0.0014511345 STRESS TENSOR XC -0.0015750750 0.0000000000 -0.0000015369 0.0000000000 -0.0015734945 0.0000000000 -0.0000015369 0.0000000000 -0.0015790943 STRESS TENSOR LO -0.1178555461 0.0000000000 0.0010215154 0.0000000000 -0.1198930422 0.0000000000 0.0010215154 0.0000000000 0.1134222602 STRESS TENSOR HA 0.0568098508 0.0000000000 -0.0003263702 0.0000000000 0.0576575347 0.0000000000 -0.0003263702 0.0000000000 -0.0561035207 STRESS TENSOR NL 0.0052501511 0.0000000000 -0.0000535088 0.0000000000 0.0052574304 0.0000000000 -0.0000535088 0.0000000000 0.0052203491 STRESS TENSOR EW 0.0530822078 0.0000000000 -0.0006496472 0.0000000000 0.0542476210 0.0000000000 -0.0006496472 0.0000000000 -0.0653216687 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000109132 0.0000000000 -0.0000002541 0.0000000000 0.0000120057 0.0000000000 -0.0000002541 0.0000000000 -0.0000025044 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000109132 0.0000000000 -0.0000002541 0.0000000000 0.0000120057 0.0000000000 -0.0000002541 0.0000000000 -0.0000025044 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.32497816 5.37749500 12.04697460 0.3035080 0.7500000 0.2665152 !ion 2 8.44486273 5.37749500 10.62766039 0.5913390 0.7500000 0.2352505 !ion 3 3.83053695 1.79249833 9.29937023 0.2686738 0.2500000 0.2057443 !ion 4 10.52290496 1.79249833 9.12834855 0.7364411 0.2500000 0.2021574 !ion 5 0.06477263 1.79249833 6.86146593 0.0052109 0.2500000 0.1517264 !ion 6 7.02236882 1.79249833 6.18551820 0.4914669 0.2500000 0.1369820 !ion 7 -0.00039601 5.37749500 4.20068819 0.0003907 0.7500000 0.0928879 !ion 8 7.16819518 5.37749500 3.59886864 0.5014022 0.7500000 0.0797888 !ion 9 3.38959662 5.37749500 1.30140136 0.2370562 0.7500000 0.0288760 !ion 10 10.92985997 5.37749500 1.28735965 0.7641055 0.7500000 0.0287850 !ion 11 9.91713057 1.79249833 33.15747081 0.6964920 0.2500000 0.7334848 !ion 12 5.79724601 1.79249833 34.57678502 0.4086610 0.2500000 0.7647495 !ion 13 10.41157178 5.37749500 35.90507518 0.7313262 0.7500000 0.7942557 !ion 14 3.71920377 5.37749500 36.07609686 0.2635589 0.7500000 0.7978426 !ion 15 -0.12921660 5.37749500 38.36181582 -0.0052109 0.7500000 0.8482736 !ion 16 7.21973992 5.37749500 39.01892721 0.5085331 0.7500000 0.8630180 !ion 17 -0.06404795 1.79249833 41.02259356 -0.0003907 0.2500000 0.9071121 !ion 18 7.07391355 1.79249833 41.60557677 0.4985978 0.2500000 0.9202112 !ion 19 10.85251211 1.79249833 43.90304405 0.7629438 0.2500000 0.9711240 !ion 20 3.31224876 1.79249833 43.91708576 0.2358945 0.2500000 0.9712150 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.06135519 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.009131 0.020406 0.027353 0.074666 0.085957 0.102343 ik = 2 0.033223 0.046363 0.053013 0.103119 0.104576 0.133911 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 10 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07400 3 1 2 15 m_ES_Vnonlocal_W 0.04000 8 2 3 11 betar_dot_Psi 0.03100 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02600 36 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01300 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00500 2 8 9 10 modified_gram_schmidt 0.00300 2 9 10 30 m_CD_wd_chgq 0.00100 1 10 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303508 0.750000 0.266515 4.3250 5.3775 12.0470 1 1 1 !** 2 0.591339 0.750000 0.235250 8.4449 5.3775 10.6277 1 1 1 !** 3 0.268674 0.250000 0.205744 3.8305 1.7925 9.2994 1 1 1 !** 4 0.736441 0.250000 0.202157 10.5229 1.7925 9.1283 1 1 1 !** 5 0.005211 0.250000 0.151726 0.0648 1.7925 6.8615 1 1 1 !** 6 0.491467 0.250000 0.136982 7.0224 1.7925 6.1855 1 1 1 !** 7 0.000391 0.750000 0.092888 -0.0004 5.3775 4.2007 1 1 1 !** 8 0.501402 0.750000 0.079789 7.1682 5.3775 3.5989 1 1 1 !** 9 0.237056 0.750000 0.028876 3.3896 5.3775 1.3014 1 1 1 !** 10 0.764105 0.750000 0.028785 10.9299 5.3775 1.2874 1 1 1 !** 11 0.696492 0.250000 0.733485 9.9171 1.7925 33.1575 1 1 1 !** 12 0.408661 0.250000 0.764750 5.7972 1.7925 34.5768 1 1 1 !** 13 0.731326 0.750000 0.794256 10.4116 5.3775 35.9051 1 1 1 !** 14 0.263559 0.750000 0.797843 3.7192 5.3775 36.0761 1 1 1 !** 15 -0.005211 0.750000 0.848274 -0.1292 5.3775 38.3618 1 1 1 !** 16 0.508533 0.750000 0.863018 7.2197 5.3775 39.0189 1 1 1 !** 17 -0.000391 0.250000 0.907112 -0.0640 1.7925 41.0226 1 1 1 !** 18 0.498598 0.250000 0.920211 7.0739 1.7925 41.6056 1 1 1 !** 19 0.762944 0.250000 0.971124 10.8525 1.7925 43.9030 1 1 1 !** 20 0.235895 0.250000 0.971215 3.3122 1.7925 43.9171 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.3065526977 -0.0000000000 -0.0188363316 b_vector -0.0000000000 7.1699933310 -0.0000000000 c_vector -0.0644439659 0.0000000000 45.2232817422 -- stress tensor obtained from iteration_unit_cell 222 -- -0.0000109132 0.0000000000 -0.0000002541 0.0000000000 0.0000120057 0.0000000000 -0.0000002541 0.0000000000 -0.0000025044 -- current cps and pos -- 4.3249781573 5.3774949982 12.0469745982 0.3035080180 0.7500000000 0.2665151911 8.4448627264 5.3774949982 10.6276603941 0.5913390444 0.7500000000 0.2352504870 3.8305369524 1.7924983327 9.2993702274 0.2686738036 0.2500000000 0.2057442693 10.5229049578 1.7924983327 9.1283485502 0.7364410563 0.2500000000 0.2021573854 0.0647726309 1.7924983327 6.8614659252 0.0052109324 0.2500000000 0.1517263634 7.0223688158 1.7924983327 6.1855182012 0.4914668563 0.2500000000 0.1369820012 -0.0003960132 5.3774949982 4.2006881869 0.0003907336 0.7500000000 0.0928878972 7.1681951795 5.3774949982 3.5988686398 0.5014022064 0.7500000000 0.0797888406 3.3895966174 5.3774949982 1.3014013606 0.2370562337 0.7500000000 0.0288759811 10.9298599695 5.3774949982 1.2873596529 0.7641054572 0.7500000000 0.0287850095 9.9171305746 1.7924983327 33.1574708125 0.6964919820 0.2500000000 0.7334848089 5.7972460054 1.7924983327 34.5767850166 0.4086609556 0.2500000000 0.7647495130 10.4115717795 5.3774949982 35.9050751832 0.7313261964 0.7500000000 0.7942557307 3.7192037741 5.3774949982 36.0760968604 0.2635589437 0.7500000000 0.7978426146 -0.1292165968 5.3774949982 38.3618158170 -0.0052109324 0.7500000000 0.8482736366 7.2197399161 5.3774949982 39.0189272095 0.5085331437 0.7500000000 0.8630179988 -0.0640479527 1.7924983327 41.0225935553 -0.0003907336 0.2500000000 0.9071121028 7.0739135524 1.7924983327 41.6055767708 0.4985977936 0.2500000000 0.9202111594 10.8525121145 1.7924983327 43.9030440501 0.7629437663 0.2500000000 0.9711240189 3.3122487624 1.7924983327 43.9170857578 0.2358945428 0.2500000000 0.9712149905 -- max. stress : 0.0000120057 -- -- force acting on the unit cell -- a_vector -0.0001561257 -0.0000000000 -0.0000035876 b_vector 0.0000000000 0.0000860805 0.0000000000 c_vector -0.0000107862 0.0000000000 -0.0001132393 !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0006432163 -0.0000000000 0.0000899829 b_vector -0.0000000000 -0.0002923051 0.0000000000 c_vector 0.0002690588 -0.0000000000 -0.0094892485 max: 0.0094892485 -- new lattice -- a_vector 14.3071959141 -0.0000000000 -0.0187463486 b_vector -0.0000000000 7.1697010259 -0.0000000000 c_vector -0.0641749071 0.0000000000 45.2137924937 -- new cps and pos -- 4.3252450869 5.3772757694 12.0444728798 0.3035080180 0.7500000000 0.2665151911 8.4453063816 5.3772757694 10.6254812541 0.5913390444 0.7500000000 0.2352504870 3.8307651251 1.7924252565 9.2974420450 0.2686738036 0.2500000000 0.2057442693 10.5234330409 1.7924252565 9.1264964956 0.7364410563 0.2500000000 0.2021573854 0.0648168060 1.7924252565 6.8600266249 0.0052109324 0.2500000000 0.1517263634 7.0227217915 1.7924252565 6.1842625685 0.4914668563 0.2500000000 0.1369820012 -0.0003707696 5.3772757694 4.1998067857 0.0003907336 0.7500000000 0.0928878972 7.1685391574 5.3772757694 3.5981566213 0.5014022064 0.7500000000 0.0797888406 3.3897568652 5.3772757694 1.3011486802 0.2370562337 0.7500000000 0.0288759811 10.9303591995 5.3772757694 1.2871552612 0.7641054572 0.7500000000 0.0287850095 9.9177759201 1.7924252565 33.1505732652 0.6964919820 0.2500000000 0.7334848089 5.7977146254 1.7924252565 34.5695648909 0.4086609556 0.2500000000 0.7647495130 10.4122558820 5.3772757694 35.8976041001 0.7313261964 0.7500000000 0.7942557307 3.7195879661 5.3772757694 36.0685496494 0.2635589437 0.7500000000 0.7978426146 -0.1289917130 5.3772757694 38.3537658687 -0.0052109324 0.7500000000 0.8482736366 7.2202992155 5.3772757694 39.0107835765 0.5085331437 0.7500000000 0.8630179988 -0.0638041375 1.7924252565 41.0139857080 -0.0003907336 0.2500000000 0.9071121028 7.0744818496 1.7924252565 41.5968895237 0.4985977936 0.2500000000 0.9202111594 10.8532641418 1.7924252565 43.8938974648 0.7629437663 0.2500000000 0.9711240189 3.3126618075 1.7924252565 43.9078908838 0.2358945428 0.2500000000 0.9712149905 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4392 0.0000 0.0002 14.3072 -0.0000 -0.0642 0.0000 0.8764 0.0000 -0.0000 7.1697 0.0000 0.0006 -0.0000 0.1390 -0.0187 -0.0000 45.2138 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.30721 a2= 7.16970 a3= 45.21384 a.u. a = 90.00000 b = 90.15640 g = 90.00000 deg. axis angle 19.43395 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4392 0.0000 0.0002 14.3072 -0.0000 -0.0642 0.0000 0.8764 0.0000 -0.0000 7.1697 0.0000 0.0006 -0.0000 0.1390 -0.0187 -0.0000 45.2138 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.325245087 5.377275769 12.044472880 0.000000000 2 8.445306382 5.377275769 10.625481254 0.000000000 3 3.830765125 1.792425256 9.297442045 0.000000000 4 10.523433041 1.792425256 9.126496496 0.000000000 5 0.064816806 1.792425256 6.860026625 0.000000000 6 7.022721792 1.792425256 6.184262569 0.000000000 7 -0.000370770 5.377275769 4.199806786 0.000000000 8 7.168539157 5.377275769 3.598156621 0.000000000 9 3.389756865 5.377275769 1.301148680 0.000000000 10 10.930359199 5.377275769 1.287155261 0.000000000 11 9.917775920 1.792425256 33.150573265 0.000000000 12 5.797714625 1.792425256 34.569564891 0.000000000 13 10.412255882 5.377275769 35.897604100 0.000000000 14 3.719587966 5.377275769 36.068549649 0.000000000 15 -0.128991713 5.377275769 38.353765869 0.000000000 16 7.220299216 5.377275769 39.010783576 0.000000000 17 -0.063804138 1.792425256 41.013985708 0.000000000 18 7.074481850 1.792425256 41.596889524 0.000000000 19 10.853264142 1.792425256 43.893897465 0.000000000 20 3.312661808 1.792425256 43.907890884 0.000000000 === Symmetrized internal coordinates === 1 0.303508018 0.750000000 0.266515191 2 0.591339044 0.750000000 0.235250487 3 0.268673804 0.250000000 0.205744269 4 0.736441056 0.250000000 0.202157385 5 0.005210932 0.250000000 0.151726363 6 0.491466856 0.250000000 0.136982001 7 0.000390734 0.750000000 0.092887897 8 0.501402206 0.750000000 0.079788841 9 0.237056234 0.750000000 0.028875981 10 0.764105457 0.750000000 0.028785010 11 0.696491982 0.250000000 0.733484809 12 0.408660956 0.250000000 0.764749513 13 0.731326196 0.750000000 0.794255731 14 0.263558944 0.750000000 0.797842615 15 -0.005210932 0.750000000 0.848273637 16 0.508533144 0.750000000 0.863017999 17 -0.000390734 0.250000000 0.907112103 18 0.498597794 0.250000000 0.920211159 19 0.762943766 0.250000000 0.971124019 20 0.235894543 0.250000000 0.971214990 === Lattice parameters === a ,b ,c = 14.30720820 7.16970103 45.21383804 Bohr alpha,beta,gamma = 90.00000000 90.15639675 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 3.5849 0.0000 1.0000 0.0000 0.5000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 3.5849 -0.0000 -1.0000 -0.0000 0.5000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 58 KNXP,KNYP,KNZP = 19 10 58 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 58 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5039 40093 40093 !pwBS kgp_reduced = 40093 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40093 !kgp = 40093 !kgp_reduced = 40093 !|| ista_kngp, iend_kngp = 1, 2005, mp_kngp = 2005, kngp = 40093 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 780 n_rGpv = 19 10 58 mmdim = 38 20 116 !pwBS: g_list size = 38 20 116 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 179264448 198380224 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 202450048 202455872 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1097 -0.3286 0.0693 -0.2500 -0.3750 0.5000 0.5000 2 -0.1097 -0.1095 0.0693 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5034 5034 6213 !# JJT(=sum(iba)) = 10015 MEAN GRV = 3.99978957 !# pwbs kg_gamma = 0 ! iba( 1) = 4981, nbase( 4981, 1) = 6213 ! iba( 2) = 5034, nbase( 5034, 2) = 5679 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2005, mp_kgpm = 2005, kgpm = 40093 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4981 <> !|| ik = 2 iba( 2) = 5034 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002058657405 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2058657405D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40093 newldg = 13311 Ewald sum = 0.194807295584D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 14 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.85900 1 1 2 8 m_XC_cal_potential 0.08600 4 2 3 15 m_ES_Vnonlocal_W 0.04000 8 3 4 11 betar_dot_Psi 0.03700 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03000 42 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 4 m_PP_local_part 0.01400 1 8 9 16 evolve_WFs_in_subspace 0.01300 2 9 10 12 energy_eigen_values 0.01000 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00500 4 12 13 7 m_CD_initial_CD_by_Gauss_func_kt 0.00100 1 13 14 30 m_CD_wd_chgq 0.00100 1 14 <> ---- iteration(total, unitcell, ionic, elelctronic) = 8470 223 1 1 ---- TOTAL ENERGY FOR 8470 -TH ITER= -48.791502388478 edel = 0.298134D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.066899130206 HA= 204.134358375937 XC= -21.954791654624 LO= -494.372179996704 NL= 17.526916172218 EW= 194.807295584488 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1179, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 8470) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.48 6 1 2 17 decide_correction_vector 0.05400 20.93 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.28 54 3 4 15 m_ES_Vnonlocal_W 0.04000 15.50 8 4 5 20 prepare_Hloc_phi 0.04000 15.50 6 5 6 11 betar_dot_Psi 0.02800 10.85 10 6 7 8 m_XC_cal_potential 0.02400 9.30 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.04 2 8 9 22 m_CD_softpart 0.00800 3.10 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.33 6 10 Total cputime of ( 8470 )-th iteration 0.25800 / 1838.904 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8471 223 1 2 ---- TOTAL ENERGY FOR 8471 -TH ITER= -75.856520896522 edel = -0.270650D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.747776499540 HA= 294.210767343424 XC= -24.301071949233 LO= -593.962822153031 NL= 20.641533778290 EW= 194.807295584488 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 71, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8472 223 1 3 ---- TOTAL ENERGY FOR 8472 -TH ITER= -77.754185761354 edel = -0.189766D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.633913363235 HA= 288.586453750635 XC= -24.388651145622 LO= -588.020872748993 NL= 19.627675434904 EW= 194.807295584488 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8473 223 1 4 ---- TOTAL ENERGY FOR 8473 -TH ITER= -78.189859837153 edel = -0.435674D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.193212135585 HA= 284.942949306609 XC= -24.272306457799 LO= -583.753835058350 NL= 18.892824652312 EW= 194.807295584488 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8474 223 1 5 ---- TOTAL ENERGY FOR 8474 -TH ITER= -78.445170513453 edel = -0.255311D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.330196869771 HA= 280.500598435355 XC= -23.961163464160 LO= -577.765014237133 NL= 17.642916298226 EW= 194.807295584488 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8475 223 1 6 ---- TOTAL ENERGY FOR 8475 -TH ITER= -78.476930996405 edel = -0.317605D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.323478595116 HA= 279.675728966143 XC= -23.956333994273 LO= -576.923256361698 NL= 17.596156213819 EW= 194.807295584488 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 8475) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06900 25.37 6 1 2 17 decide_correction_vector 0.06000 22.06 6 2 3 15 m_ES_Vnonlocal_W 0.04200 15.44 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04000 14.71 54 4 5 20 prepare_Hloc_phi 0.03700 13.60 6 5 6 11 betar_dot_Psi 0.03000 11.03 10 6 7 8 m_XC_cal_potential 0.02400 8.82 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.15 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.41 6 9 10 22 m_CD_softpart 0.00800 2.94 1 10 Total cputime of ( 8475 )-th iteration 0.27200 / 1840.210 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8476 223 1 7 ---- TOTAL ENERGY FOR 8476 -TH ITER= -78.516821391183 edel = -0.398904D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.305522397615 HA= 278.204793816798 XC= -23.950843191607 LO= -575.369049205408 NL= 17.485459206930 EW= 194.807295584488 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 8476) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.31 6 1 2 17 decide_correction_vector 0.05400 20.77 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04500 17.31 54 3 4 15 m_ES_Vnonlocal_W 0.04100 15.77 8 4 5 20 prepare_Hloc_phi 0.04000 15.38 6 5 6 11 betar_dot_Psi 0.02900 11.15 10 6 7 8 m_XC_cal_potential 0.02300 8.85 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.00 2 8 9 22 m_CD_softpart 0.00800 3.08 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.69 6 10 Total cputime of ( 8476 )-th iteration 0.26000 / 1840.470 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8477 223 1 8 ---- TOTAL ENERGY FOR 8477 -TH ITER= -78.529840733974 edel = -0.130193D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.276221581518 HA= 277.642815333122 XC= -23.939811454599 LO= -574.771479429791 NL= 17.455117651288 EW= 194.807295584488 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 55, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8478 223 1 9 ---- TOTAL ENERGY FOR 8478 -TH ITER= -78.571635709547 edel = -0.417950D-01 : SOLVER = SUBMAT + RMM3 KI= 30.188790029356 HA= 275.221347173561 XC= -23.905302813962 LO= -572.315280531367 NL= 17.431514848377 EW= 194.807295584488 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1449, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 8478) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.95 8 1 2 11 betar_dot_Psi 0.02900 18.35 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 17.09 36 3 4 8 m_XC_cal_potential 0.02400 15.19 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.23 2 5 6 22 m_CD_softpart 0.00700 4.43 1 6 7 12 energy_eigen_values 0.00600 3.80 2 7 8 10 modified_gram_schmidt 0.00200 1.27 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 8478 )-th iteration 0.15800 / 1840.887 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8479 223 1 10 ---- TOTAL ENERGY FOR 8479 -TH ITER= -78.586992152652 edel = -0.153564D-01 : SOLVER = SUBMAT + RMM3 KI= 30.134088702152 HA= 273.683851433888 XC= -23.885253687056 LO= -570.731999579248 NL= 17.405025393123 EW= 194.807295584488 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 735, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8480 223 1 11 ---- TOTAL ENERGY FOR 8480 -TH ITER= -78.592949801213 edel = -0.595765D-02 : SOLVER = SUBMAT + RMM3 KI= 30.131019039989 HA= 273.380337696756 XC= -23.884715987240 LO= -570.433813029932 NL= 17.406926894726 EW= 194.807295584488 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3449, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8481 223 1 12 ---- TOTAL ENERGY FOR 8481 -TH ITER= -78.597289871314 edel = -0.434007D-02 : SOLVER = SUBMAT + RMM3 KI= 30.121225239515 HA= 272.136328959412 XC= -23.880998790557 LO= -569.186334054958 NL= 17.405193190786 EW= 194.807295584488 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4045, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8482 223 1 13 ---- TOTAL ENERGY FOR 8482 -TH ITER= -78.603197840808 edel = -0.590797D-02 : SOLVER = SUBMAT + RMM3 KI= 30.087859321929 HA= 270.973453203651 XC= -23.866768053118 LO= -567.999759496489 NL= 17.394721598731 EW= 194.807295584488 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3788, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8483 223 1 14 ---- TOTAL ENERGY FOR 8483 -TH ITER= -78.602933703401 edel = 0.264137D-03 : SOLVER = SUBMAT + RMM3 KI= 30.055626211427 HA= 270.178976504108 XC= -23.852506097353 LO= -567.171825852107 NL= 17.379499946036 EW= 194.807295584488 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2909, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8484 223 1 15 ---- TOTAL ENERGY FOR 8484 -TH ITER= -78.604567907263 edel = -0.163420D-02 : SOLVER = SUBMAT + RMM3 KI= 30.057859672882 HA= 270.594616661155 XC= -23.855125035405 LO= -567.583726374055 NL= 17.374511583671 EW= 194.807295584488 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1249, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8485 223 1 16 ---- TOTAL ENERGY FOR 8485 -TH ITER= -78.604452264166 edel = 0.115643D-03 : SOLVER = SUBMAT + RMM3 KI= 30.059526999669 HA= 271.039278702649 XC= -23.855979961813 LO= -568.030913058884 NL= 17.376339469725 EW= 194.807295584488 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8486 223 1 17 ---- TOTAL ENERGY FOR 8486 -TH ITER= -78.604720562899 edel = -0.268299D-03 : SOLVER = SUBMAT + RMM3 KI= 30.052266358970 HA= 270.943342691403 XC= -23.853429878583 LO= -567.927143328860 NL= 17.372948009683 EW= 194.807295584488 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8487 223 1 18 ---- TOTAL ENERGY FOR 8487 -TH ITER= -78.604822324476 edel = -0.101762D-03 : SOLVER = SUBMAT + RMM3 KI= 30.046962352134 HA= 270.820395432578 XC= -23.851370806707 LO= -567.799710690367 NL= 17.371605803398 EW= 194.807295584488 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8488 223 1 19 ---- TOTAL ENERGY FOR 8488 -TH ITER= -78.604851094753 edel = -0.287703D-04 : SOLVER = SUBMAT + RMM3 KI= 30.046572203325 HA= 270.770753153565 XC= -23.851129774441 LO= -567.750472609954 NL= 17.372130348264 EW= 194.807295584488 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8489 223 1 20 ---- TOTAL ENERGY FOR 8489 -TH ITER= -78.604866000641 edel = -0.149059D-04 : SOLVER = SUBMAT + RMM3 KI= 30.044332739167 HA= 270.663197466047 XC= -23.850198120965 LO= -567.640811813258 NL= 17.371318143880 EW= 194.807295584488 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8490 223 1 21 ---- TOTAL ENERGY FOR 8490 -TH ITER= -78.604870808042 edel = -0.480740D-05 : SOLVER = SUBMAT + RMM3 KI= 30.045006656472 HA= 270.668469708106 XC= -23.850483108601 LO= -567.646928251295 NL= 17.371768602788 EW= 194.807295584488 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8491 223 1 22 ---- TOTAL ENERGY FOR 8491 -TH ITER= -78.604872281304 edel = -0.147326D-05 : SOLVER = SUBMAT + RMM3 KI= 30.045313845587 HA= 270.666989432309 XC= -23.850580274553 LO= -567.645839886806 NL= 17.371949017672 EW= 194.807295584488 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 8491) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 23.26 8 1 2 8 m_XC_cal_potential 0.03500 20.35 2 2 3 11 betar_dot_Psi 0.03100 18.02 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02800 16.28 36 4 5 16 evolve_WFs_in_subspace 0.01300 7.56 2 5 6 22 m_CD_softpart 0.00700 4.07 1 6 7 12 energy_eigen_values 0.00600 3.49 2 7 8 10 modified_gram_schmidt 0.00200 1.16 2 8 9 23 m_CD_hardpart 0.00100 0.58 1 9 10 25 m_CD_mix_pulay 0.00100 0.58 1 10 Total cputime of ( 8491 )-th iteration 0.17200 / 1842.968 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8492 223 1 23 ---- TOTAL ENERGY FOR 8492 -TH ITER= -78.604872863300 edel = -0.581996D-06 : SOLVER = SUBMAT + RMM3 KI= 30.045365949738 HA= 270.670826806482 XC= -23.850607084254 LO= -567.649736641422 NL= 17.371982521669 EW= 194.807295584488 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 8492) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.47 8 1 2 11 betar_dot_Psi 0.03000 18.63 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 17.39 36 3 4 8 m_XC_cal_potential 0.02300 14.29 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.07 2 5 6 22 m_CD_softpart 0.00700 4.35 1 6 7 12 energy_eigen_values 0.00600 3.73 2 7 8 10 modified_gram_schmidt 0.00200 1.24 2 8 9 25 m_CD_mix_pulay 0.00200 1.24 1 9 Total cputime of ( 8492 )-th iteration 0.16100 / 1843.129 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8493 223 1 24 ---- TOTAL ENERGY FOR 8493 -TH ITER= -78.604873362915 edel = -0.499616D-06 : SOLVER = SUBMAT + RMM3 KI= 30.045360288619 HA= 270.678094441197 XC= -23.850604791155 LO= -567.657028446424 NL= 17.372009560359 EW= 194.807295584488 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8494 223 1 25 ---- TOTAL ENERGY FOR 8494 -TH ITER= -78.604873479125 edel = -0.116210D-06 : SOLVER = SUBMAT + RMM3 KI= 30.045382775982 HA= 270.679372110967 XC= -23.850610904695 LO= -567.658328884485 NL= 17.372015838617 EW= 194.807295584488 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8495 223 1 26 ---- TOTAL ENERGY FOR 8495 -TH ITER= -78.604873509485 edel = -0.303603D-07 : SOLVER = SUBMAT + RMM3 KI= 30.045376041943 HA= 270.684809311119 XC= -23.850604925110 LO= -567.663742124863 NL= 17.371992602938 EW= 194.807295584488 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8496 223 1 27 ---- TOTAL ENERGY FOR 8496 -TH ITER= -78.604873546265 edel = -0.367801D-07 : SOLVER = SUBMAT + RMM3 KI= 30.045360803855 HA= 270.684249661293 XC= -23.850599863293 LO= -567.663163565561 NL= 17.371983832952 EW= 194.807295584488 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8497 223 1 28 ---- TOTAL ENERGY FOR 8497 -TH ITER= -78.604873583372 edel = -0.371064D-07 : SOLVER = SUBMAT + RMM3 KI= 30.045329476162 HA= 270.681323767008 XC= -23.850586770372 LO= -567.660208829318 NL= 17.371973188660 EW= 194.807295584488 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8498 223 1 29 ---- TOTAL ENERGY FOR 8498 -TH ITER= -78.604873594731 edel = -0.113591D-07 : SOLVER = SUBMAT + RMM3 KI= 30.045339120238 HA= 270.681198409668 XC= -23.850590723515 LO= -567.660092355971 NL= 17.371976370361 EW= 194.807295584488 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 8498) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04500 26.16 8 1 2 11 betar_dot_Psi 0.03200 18.60 10 2 3 13 m_ES_WF_in_Rspace(1) 0.03000 17.44 36 3 4 8 m_XC_cal_potential 0.02400 13.95 2 4 5 16 evolve_WFs_in_subspace 0.01300 7.56 2 5 6 22 m_CD_softpart 0.00700 4.07 1 6 7 12 energy_eigen_values 0.00500 2.91 2 7 8 10 modified_gram_schmidt 0.00300 1.74 2 8 9 23 m_CD_hardpart 0.00100 0.58 1 9 10 25 m_CD_mix_pulay 0.00100 0.58 1 10 Total cputime of ( 8498 )-th iteration 0.17200 / 1844.098 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8499 223 1 30 ---- TOTAL ENERGY FOR 8499 -TH ITER= -78.604873597366 edel = -0.263515D-08 : SOLVER = SUBMAT + RMM3 KI= 30.045342775555 HA= 270.681677303646 XC= -23.850591838853 LO= -567.660574125500 NL= 17.371976703299 EW= 194.807295584488 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 8499) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03800 23.75 8 1 2 11 betar_dot_Psi 0.03000 18.75 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 17.50 36 3 4 8 m_XC_cal_potential 0.02400 15.00 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.12 2 5 6 22 m_CD_softpart 0.00700 4.38 1 6 7 12 energy_eigen_values 0.00500 3.12 2 7 8 10 modified_gram_schmidt 0.00400 2.50 2 8 9 25 m_CD_mix_pulay 0.00100 0.62 1 9 Total cputime of ( 8499 )-th iteration 0.16000 / 1844.258 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8500 223 1 31 ---- TOTAL ENERGY FOR 8500 -TH ITER= -78.604873600029 edel = -0.266280D-08 : SOLVER = SUBMAT + RMM3 KI= 30.045335134266 HA= 270.680932019363 XC= -23.850588677162 LO= -567.659821487038 NL= 17.371973826054 EW= 194.807295584488 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8501 223 1 32 ---- TOTAL ENERGY FOR 8501 -TH ITER= -78.604873600815 edel = -0.786088D-09 : SOLVER = SUBMAT + RMM3 KI= 30.045329265251 HA= 270.680697735894 XC= -23.850586340888 LO= -567.659579382823 NL= 17.371969537263 EW= 194.807295584488 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.7861D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.101094261000D-02 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 8501 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.325245 5.377276 12.044473 0.000020 0.000000 0.001011 0.001011 !forc 2 11 9.917776 1.792425 33.150573 -0.000020 0.000000 -0.001011 0.001011 !forc 3 2 8.445306 5.377276 10.625481 -0.000060 0.000000 0.000802 0.000804 !forc 4 12 5.797715 1.792425 34.569565 0.000060 0.000000 -0.000802 0.000804 !forc 5 3 3.830765 1.792425 9.297442 -0.000016 0.000000 0.000746 0.000746 !forc 6 13 10.412256 5.377276 35.897604 0.000016 0.000000 -0.000746 0.000746 !forc 7 4 10.523433 1.792425 9.126496 -0.000035 0.000000 0.000713 0.000714 !forc 8 14 3.719588 5.377276 36.068550 0.000035 0.000000 -0.000713 0.000714 !forc 9 5 0.064817 1.792425 6.860027 -0.000018 0.000000 0.000583 0.000584 !forc 10 15 -0.128992 5.377276 38.353766 0.000018 0.000000 -0.000583 0.000584 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 40093 newldg = 13311 Ewald sum = 0.194611785312D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 8501) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 19.42 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03600 17.48 42 2 3 8 m_XC_cal_potential 0.03600 17.48 3 3 4 11 betar_dot_Psi 0.03600 17.48 12 4 5 26 m_Force_term_drv_of_flmt 0.01500 7.28 1 5 6 16 evolve_WFs_in_subspace 0.01400 6.80 2 6 7 12 energy_eigen_values 0.01100 5.34 4 7 8 22 m_CD_softpart 0.00700 3.40 1 8 9 10 modified_gram_schmidt 0.00400 1.94 4 9 10 23 m_CD_hardpart 0.00100 0.49 1 10 Total cputime of ( 8501 )-th iteration 0.20600 / 1844.623 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8502 223 2 1 ---- TOTAL ENERGY FOR 8502 -TH ITER= -78.604897599804 edel = -0.239990D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.042074655305 HA= 270.487771072882 XC= -23.849244614750 LO= -567.268162005706 NL= 17.370877980595 EW= 194.611785311870 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 8502) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05700 21.92 6 1 2 17 decide_correction_vector 0.05600 21.54 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04500 17.31 54 3 4 15 m_ES_Vnonlocal_W 0.04100 15.77 8 4 5 20 prepare_Hloc_phi 0.03900 15.00 6 5 6 11 betar_dot_Psi 0.02800 10.77 10 6 7 8 m_XC_cal_potential 0.02600 10.00 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.00 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00800 3.08 6 9 10 22 m_CD_softpart 0.00700 2.69 1 10 Total cputime of ( 8502 )-th iteration 0.26000 / 1844.884 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8503 223 2 2 ---- TOTAL ENERGY FOR 8503 -TH ITER= -78.604897651689 edel = -0.518853D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.041953933314 HA= 270.478475910156 XC= -23.849205338487 LO= -567.258913444078 NL= 17.371005975536 EW= 194.611785311870 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 8503) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.07000 25.74 6 1 2 17 decide_correction_vector 0.05700 20.96 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 15.81 54 3 4 15 m_ES_Vnonlocal_W 0.04100 15.07 8 4 5 20 prepare_Hloc_phi 0.03900 14.34 6 5 6 11 betar_dot_Psi 0.03000 11.03 10 6 7 8 m_XC_cal_potential 0.02400 8.82 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.15 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00900 3.31 6 9 10 22 m_CD_softpart 0.00700 2.57 1 10 Total cputime of ( 8503 )-th iteration 0.27200 / 1845.155 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8504 223 2 3 ---- TOTAL ENERGY FOR 8504 -TH ITER= -78.604897744339 edel = -0.926499D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042002326015 HA= 270.480496090695 XC= -23.849226888668 LO= -567.261002258265 NL= 17.371047674014 EW= 194.611785311870 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 8504) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 24.84 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02900 18.01 36 2 3 11 betar_dot_Psi 0.02900 18.01 10 3 4 8 m_XC_cal_potential 0.02500 15.53 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.70 2 5 6 22 m_CD_softpart 0.00700 4.35 1 6 7 12 energy_eigen_values 0.00600 3.73 2 7 8 10 modified_gram_schmidt 0.00200 1.24 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 10 25 m_CD_mix_pulay 0.00100 0.62 1 10 Total cputime of ( 8504 )-th iteration 0.16100 / 1845.316 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8505 223 2 4 ---- TOTAL ENERGY FOR 8505 -TH ITER= -78.604897820702 edel = -0.763626D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042053128056 HA= 270.483081510669 XC= -23.849244754510 LO= -567.263645282170 NL= 17.371072265383 EW= 194.611785311870 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8506 223 2 5 ---- TOTAL ENERGY FOR 8506 -TH ITER= -78.604897870821 edel = -0.501188D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042131096853 HA= 270.487989329170 XC= -23.849273656098 LO= -567.268655962076 NL= 17.371126009460 EW= 194.611785311870 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8507 223 2 6 ---- TOTAL ENERGY FOR 8507 -TH ITER= -78.604897872859 edel = -0.203889D-08 : SOLVER = SUBMAT + RMM3 KI= 30.042129030138 HA= 270.487952633427 XC= -23.849271838900 LO= -567.268620108098 NL= 17.371127098704 EW= 194.611785311870 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8508 223 2 7 ---- TOTAL ENERGY FOR 8508 -TH ITER= -78.604897873120 edel = -0.260968D-09 : SOLVER = SUBMAT + RMM3 KI= 30.042133047026 HA= 270.488073376937 XC= -23.849272852389 LO= -567.268749836125 NL= 17.371133079560 EW= 194.611785311870 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.2610D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.949425681592D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 8508 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.325317 5.377276 12.048010 0.000000 0.000000 0.000949 0.000949 !forc 2 11 9.917704 1.792425 33.147036 -0.000000 0.000000 -0.000949 0.000949 !forc 3 2 8.445098 5.377276 10.628287 -0.000042 0.000000 0.000767 0.000768 !forc 4 12 5.797923 1.792425 34.566759 0.000042 0.000000 -0.000767 0.000768 !forc 5 3 3.830710 1.792425 9.300052 0.000010 0.000000 0.000739 0.000739 !forc 6 13 10.412311 5.377276 35.894994 -0.000010 0.000000 -0.000739 0.000739 !forc 7 4 10.523312 1.792425 9.128992 -0.000051 0.000000 0.000674 0.000676 !forc 8 14 3.719709 5.377276 36.066055 0.000051 0.000000 -0.000674 0.000676 !forc 9 5 0.064754 1.792425 6.862069 -0.000020 0.000000 0.000544 0.000545 !forc 10 15 -0.128929 5.377276 38.351724 0.000020 0.000000 -0.000544 0.000545 STRESS TENSOR KI 0.0042781914 -0.0000000000 0.0000092952 -0.0000000000 0.0043168852 0.0000000000 0.0000092952 0.0000000000 0.0043598531 STRESS TENSOR G1 -0.0004255785 0.0000000000 -0.0000045616 0.0000000000 -0.0004239213 -0.0000000000 -0.0000045616 -0.0000000000 -0.0004356431 STRESS TENSOR G2 0.0003016100 -0.0000000000 0.0000030241 -0.0000000000 0.0003015334 0.0000000000 0.0000030241 0.0000000000 0.0003076569 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014514083 0.0000000000 -0.0000000000 0.0000000000 -0.0014514083 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014514083 STRESS TENSOR XC -0.0015753768 0.0000000000 -0.0000015374 0.0000000000 -0.0015737962 -0.0000000000 -0.0000015374 -0.0000000000 -0.0015793946 STRESS TENSOR LO -0.1177675060 0.0000000000 0.0010201942 0.0000000000 -0.1198063254 0.0000000000 0.0010201942 0.0000000000 0.1133333030 STRESS TENSOR HA 0.0567661358 -0.0000000000 -0.0003256439 -0.0000000000 0.0576143676 -0.0000000000 -0.0003256439 -0.0000000000 -0.0560597630 STRESS TENSOR NL 0.0052511157 -0.0000000000 -0.0000535359 -0.0000000000 0.0052584043 0.0000000000 -0.0000535359 0.0000000000 0.0052213824 STRESS TENSOR EW 0.0530363470 -0.0000000000 -0.0006490336 -0.0000000000 0.0542024958 -0.0000000000 -0.0006490336 -0.0000000000 -0.0652780739 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000110931 -0.0000000000 -0.0000002616 -0.0000000000 0.0000120314 -0.0000000000 -0.0000002616 -0.0000000000 -0.0000026930 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000110931 -0.0000000000 -0.0000002616 -0.0000000000 0.0000120314 -0.0000000000 -0.0000002616 -0.0000000000 -0.0000026930 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.32531675 5.37727577 12.04801045 0.3035134 0.7500000 0.2665934 !ion 2 8.44509758 5.37727577 10.62828691 0.5913247 0.7500000 0.2353125 !ion 3 3.83071031 1.79242526 9.30005228 0.2686702 0.2500000 0.2058020 !ion 4 10.52331213 1.79242526 9.12899163 0.7364329 0.2500000 0.2022126 !ion 5 0.06475388 1.79242526 6.86206850 0.0052067 0.2500000 0.1517715 !ion 6 7.02262770 1.79242526 6.18602384 0.4914605 0.2500000 0.1370210 !ion 7 -0.00043591 5.37727577 4.20096403 0.0003863 0.7500000 0.0929135 !ion 8 7.16853292 5.37727577 3.59905567 0.5014019 0.7500000 0.0798087 !ion 9 3.38975376 5.37727577 1.30161918 0.2370561 0.7500000 0.0288864 !ion 10 10.93036280 5.37727577 1.28753854 0.7641057 0.7500000 0.0287935 !ion 11 9.91770426 1.79242526 33.14703569 0.6964866 0.2500000 0.7334066 !ion 12 5.79792343 1.79242526 34.56675923 0.4086753 0.2500000 0.7646875 !ion 13 10.41231070 5.37727577 35.89499387 0.7313298 0.7500000 0.7941980 !ion 14 3.71970888 5.37727577 36.06605452 0.2635671 0.7500000 0.7977874 !ion 15 -0.12892879 5.37727577 38.35172399 -0.0052067 0.7500000 0.8482285 !ion 16 7.22039330 5.37727577 39.00902230 0.5085395 0.7500000 0.8629790 !ion 17 -0.06373899 1.79242526 41.01282846 -0.0003863 0.2500000 0.9070865 !ion 18 7.07448809 1.79242526 41.59599048 0.4985981 0.2500000 0.9201913 !ion 19 10.85326724 1.79242526 43.89342696 0.7629439 0.2500000 0.9711136 !ion 20 3.31265821 1.79242526 43.90750760 0.2358943 0.2500000 0.9712065 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05701544 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.009185 0.020452 0.027398 0.074721 0.086009 0.102393 ik = 2 0.033273 0.046406 0.053059 0.103178 0.104639 0.133968 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.04000 8 2 3 11 betar_dot_Psi 0.03000 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02700 36 4 5 26 m_Force_term_drv_of_flmt 0.01500 1 5 6 16 evolve_WFs_in_subspace 0.01400 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00500 2 8 9 10 modified_gram_schmidt 0.00300 2 9 10 23 m_CD_hardpart 0.00100 1 10 11 28 m_Force_term_Elocal_and_Epc 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303513 0.750000 0.266593 4.3253 5.3773 12.0480 1 1 1 !** 2 0.591325 0.750000 0.235313 8.4451 5.3773 10.6283 1 1 1 !** 3 0.268670 0.250000 0.205802 3.8307 1.7924 9.3001 1 1 1 !** 4 0.736433 0.250000 0.202213 10.5233 1.7924 9.1290 1 1 1 !** 5 0.005207 0.250000 0.151772 0.0648 1.7924 6.8621 1 1 1 !** 6 0.491460 0.250000 0.137021 7.0226 1.7924 6.1860 1 1 1 !** 7 0.000386 0.750000 0.092913 -0.0004 5.3773 4.2010 1 1 1 !** 8 0.501402 0.750000 0.079809 7.1685 5.3773 3.5991 1 1 1 !** 9 0.237056 0.750000 0.028886 3.3898 5.3773 1.3016 1 1 1 !** 10 0.764106 0.750000 0.028793 10.9304 5.3773 1.2875 1 1 1 !** 11 0.696487 0.250000 0.733407 9.9177 1.7924 33.1470 1 1 1 !** 12 0.408675 0.250000 0.764687 5.7979 1.7924 34.5668 1 1 1 !** 13 0.731330 0.750000 0.794198 10.4123 5.3773 35.8950 1 1 1 !** 14 0.263567 0.750000 0.797787 3.7197 5.3773 36.0661 1 1 1 !** 15 -0.005207 0.750000 0.848228 -0.1289 5.3773 38.3517 1 1 1 !** 16 0.508540 0.750000 0.862979 7.2204 5.3773 39.0090 1 1 1 !** 17 -0.000386 0.250000 0.907087 -0.0637 1.7924 41.0128 1 1 1 !** 18 0.498598 0.250000 0.920191 7.0745 1.7924 41.5960 1 1 1 !** 19 0.762944 0.250000 0.971114 10.8533 1.7924 43.8934 1 1 1 !** 20 0.235894 0.250000 0.971207 3.3127 1.7924 43.9075 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.3071959141 -0.0000000000 -0.0187463486 b_vector -0.0000000000 7.1697010259 -0.0000000000 c_vector -0.0641749071 0.0000000000 45.2137924937 -- stress tensor obtained from iteration_unit_cell 223 -- -0.0000110931 -0.0000000000 -0.0000002616 -0.0000000000 0.0000120314 -0.0000000000 -0.0000002616 -0.0000000000 -0.0000026930 -- current cps and pos -- 4.3253167519 5.3772757694 12.0480104531 0.3035133779 0.7500000000 0.2665934343 8.4450975803 5.3772757694 10.6282869111 0.5913247286 0.7500000000 0.2353125342 3.8307103120 1.7924252565 9.3000522770 0.2686702313 0.2500000000 0.2058019987 10.5233121262 1.7924252565 9.1289916263 0.7364328525 0.2500000000 0.2022125672 0.0647538843 1.7924252565 6.8620685013 0.0052067371 0.2500000000 0.1517715221 7.0226277036 1.7924252565 6.1860238426 0.4914604548 0.2500000000 0.1370209529 -0.0004359121 5.3772757694 4.2009640333 0.0003862953 0.7500000000 0.0929134904 7.1685329209 5.3772757694 3.5990556665 0.5014018597 0.7500000000 0.0798087248 3.3897537623 5.3772757694 1.3016191805 0.2370560635 0.7500000000 0.0288863872 10.9303627969 5.3772757694 1.2875385437 0.7641057466 0.7500000000 0.0287934868 9.9177042551 1.7924252565 33.1470356919 0.6964866221 0.2500000000 0.7334065657 5.7979234267 1.7924252565 34.5667592340 0.4086752714 0.2500000000 0.7646874658 10.4123106950 5.3772757694 35.8949938680 0.7313297687 0.7500000000 0.7941980013 3.7197088808 5.3772757694 36.0660545187 0.2635671475 0.7500000000 0.7977874328 -0.1289287914 5.3772757694 38.3517239924 -0.0052067371 0.7500000000 0.8482284779 7.2203933034 5.3772757694 39.0090223024 0.5085395452 0.7500000000 0.8629790471 -0.0637389949 1.7924252565 41.0128284604 -0.0003862953 0.2500000000 0.9070865096 7.0744880861 1.7924252565 41.5959904785 0.4985981403 0.2500000000 0.9201912752 10.8532672447 1.7924252565 43.8934269645 0.7629439365 0.2500000000 0.9711136128 3.3126582101 1.7924252565 43.9075076013 0.2358942534 0.2500000000 0.9712065132 -- max. stress : 0.0000120314 -- -- force acting on the unit cell -- a_vector -0.0001587059 -0.0000000000 -0.0000036918 b_vector 0.0000000000 0.0000862613 0.0000000000 c_vector -0.0000111145 0.0000000000 -0.0001217452 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0007310084 -0.0000000000 0.0000985615 b_vector -0.0000000000 -0.0003362714 0.0000000000 c_vector 0.0002947079 -0.0000000000 -0.0103052824 max: 0.0103052824 -- new lattice -- a_vector 14.3079269225 -0.0000000000 -0.0186477871 b_vector -0.0000000000 7.1693647545 -0.0000000000 c_vector -0.0638801991 0.0000000000 45.2034872112 -- new cps and pos -- 4.3256171900 5.3770235659 12.0452930472 0.3035133779 0.7500000000 0.2665934343 8.4455991922 5.3770235659 10.6259202308 0.5913247286 0.7500000000 0.2353125342 3.8309673637 1.7923411886 9.2979579099 0.2686702313 0.2500000000 0.2058019987 10.5239100585 1.7923411886 9.1269803526 0.7364328525 0.2500000000 0.2022125672 0.0648024187 1.7923411886 6.8605049660 0.0052067371 0.2500000000 0.1517715221 7.0230273465 1.7923411886 6.1846602421 0.4914604548 0.2500000000 0.1370209529 -0.0004082474 5.3770235659 4.2000065716 0.0003862953 0.7500000000 0.0929134904 7.1689229702 5.3770235659 3.5982826340 0.5014018597 0.7500000000 0.0798087248 3.3899355653 5.3770235659 1.3013448628 0.2370560635 0.7500000000 0.0288863872 10.9309298503 5.3770235659 1.2873171301 0.7641057466 0.7500000000 0.0287934868 9.9184295334 1.7923411886 33.1395463769 0.6964866221 0.2500000000 0.7334065657 5.7984475312 1.7923411886 34.5589191933 0.4086752714 0.2500000000 0.7646874658 10.4130793597 5.3770235659 35.8868815142 0.7313297687 0.7500000000 0.7941980013 3.7201366649 5.3770235659 36.0578590715 0.2635671475 0.7500000000 0.7977874328 -0.1286826179 5.3770235659 38.3429822452 -0.0052067371 0.7500000000 0.8482284779 7.2210193769 5.3770235659 39.0001791820 0.5085395452 0.7500000000 0.8629790471 -0.0634719517 1.7923411886 41.0034806397 -0.0003862953 0.2500000000 0.9070865096 7.0751237532 1.7923411886 41.5865567901 0.4985981403 0.2500000000 0.9201912752 10.8541111581 1.7923411886 43.8834945613 0.7629439365 0.2500000000 0.9711136128 3.3131168731 1.7923411886 43.8975222940 0.2358942534 0.2500000000 0.9712065132 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4391 0.0000 0.0002 14.3079 -0.0000 -0.0639 0.0000 0.8764 0.0000 -0.0000 7.1694 0.0000 0.0006 -0.0000 0.1390 -0.0186 -0.0000 45.2035 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.30794 a2= 7.16936 a3= 45.20353 a.u. a = 90.00000 b = 90.15564 g = 90.00000 deg. axis angle 19.43887 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4391 0.0000 0.0002 14.3079 -0.0000 -0.0639 0.0000 0.8764 0.0000 -0.0000 7.1694 0.0000 0.0006 -0.0000 0.1390 -0.0186 -0.0000 45.2035 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.325617190 5.377023566 12.045293047 0.000000000 2 8.445599192 5.377023566 10.625920231 0.000000000 3 3.830967364 1.792341189 9.297957910 0.000000000 4 10.523910058 1.792341189 9.126980353 0.000000000 5 0.064802419 1.792341189 6.860504966 0.000000000 6 7.023027346 1.792341189 6.184660242 0.000000000 7 -0.000408247 5.377023566 4.200006572 0.000000000 8 7.168922970 5.377023566 3.598282634 0.000000000 9 3.389935565 5.377023566 1.301344863 0.000000000 10 10.930929850 5.377023566 1.287317130 0.000000000 11 9.918429533 1.792341189 33.139546377 0.000000000 12 5.798447531 1.792341189 34.558919193 0.000000000 13 10.413079360 5.377023566 35.886881514 0.000000000 14 3.720136665 5.377023566 36.057859071 0.000000000 15 -0.128682618 5.377023566 38.342982245 0.000000000 16 7.221019377 5.377023566 39.000179182 0.000000000 17 -0.063471952 1.792341189 41.003480640 0.000000000 18 7.075123753 1.792341189 41.586556790 0.000000000 19 10.854111158 1.792341189 43.883494561 0.000000000 20 3.313116873 1.792341189 43.897522294 0.000000000 === Symmetrized internal coordinates === 1 0.303513378 0.750000000 0.266593434 2 0.591324729 0.750000000 0.235312534 3 0.268670231 0.250000000 0.205801999 4 0.736432853 0.250000000 0.202212567 5 0.005206737 0.250000000 0.151771522 6 0.491460455 0.250000000 0.137020953 7 0.000386295 0.750000000 0.092913490 8 0.501401860 0.750000000 0.079808725 9 0.237056064 0.750000000 0.028886387 10 0.764105747 0.750000000 0.028793487 11 0.696486622 0.250000000 0.733406566 12 0.408675271 0.250000000 0.764687466 13 0.731329769 0.750000000 0.794198001 14 0.263567147 0.750000000 0.797787433 15 -0.005206737 0.750000000 0.848228478 16 0.508539545 0.750000000 0.862979047 17 -0.000386295 0.250000000 0.907086510 18 0.498598140 0.250000000 0.920191275 19 0.762943936 0.250000000 0.971113613 20 0.235894253 0.250000000 0.971206513 === Lattice parameters === a ,b ,c = 14.30793907 7.16936475 45.20353235 Bohr alpha,beta,gamma = 90.00000000 90.15564322 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 3.5847 0.0000 1.0000 0.0000 0.5000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 3.5847 -0.0000 -1.0000 -0.0000 0.5000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 58 KNXP,KNYP,KNZP = 19 10 58 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 58 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5039 40085 40085 !pwBS kgp_reduced = 40085 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40085 !kgp = 40085 !kgp_reduced = 40085 !|| ista_kngp, iend_kngp = 1, 2005, mp_kngp = 2005, kngp = 40085 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 780 n_rGpv = 19 10 58 mmdim = 38 20 116 !pwBS: g_list size = 38 20 116 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 145765760 189488128 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 189488256 195097216 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1097 -0.3286 0.0693 -0.2500 -0.3750 0.5000 0.5000 2 -0.1097 -0.1095 0.0693 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5033 5033 6213 !# JJT(=sum(iba)) = 10012 MEAN GRV = 3.99991171 !# pwbs kg_gamma = 0 ! iba( 1) = 4979, nbase( 4979, 1) = 6213 ! iba( 2) = 5033, nbase( 5033, 2) = 5679 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2005, mp_kgpm = 2005, kgpm = 40085 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4979 <> !|| ik = 2 iba( 2) = 5033 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002059118064 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2059118064D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40085 newldg = 13309 Ewald sum = 0.194542042701D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 16 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.85400 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 15 m_ES_Vnonlocal_W 0.04000 8 3 4 11 betar_dot_Psi 0.03600 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03300 42 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01500 1 7 8 16 evolve_WFs_in_subspace 0.01400 2 8 9 4 m_PP_local_part 0.01300 1 9 10 12 energy_eigen_values 0.01100 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00600 4 12 13 23 m_CD_hardpart 0.00100 1 13 14 6 m_IS_structure_factor 0.00100 1 14 15 28 m_Force_term_Elocal_and_Epc 0.00100 1 15 16 30 m_CD_wd_chgq 0.00100 1 16 <> ---- iteration(total, unitcell, ionic, elelctronic) = 8509 224 1 1 ---- TOTAL ENERGY FOR 8509 -TH ITER= -49.059036166508 edel = 0.295459D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.103059368786 HA= 205.822843429163 XC= -21.957325256792 LO= -495.930949590477 NL= 17.361293181675 EW= 194.542042701137 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 958, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 8509) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05600 21.62 6 1 2 17 decide_correction_vector 0.05500 21.24 6 2 3 20 prepare_Hloc_phi 0.04100 15.83 6 3 4 15 m_ES_Vnonlocal_W 0.04100 15.83 8 4 5 13 m_ES_WF_in_Rspace(1) 0.04000 15.44 54 5 6 11 betar_dot_Psi 0.03200 12.36 10 6 7 8 m_XC_cal_potential 0.02400 9.27 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.02 2 8 9 22 m_CD_softpart 0.00700 2.70 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.32 6 10 Total cputime of ( 8509 )-th iteration 0.25900 / 1847.257 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8510 224 1 2 ---- TOTAL ENERGY FOR 8510 -TH ITER= -76.180368418520 edel = -0.271213D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.641274712437 HA= 287.963987884495 XC= -24.240816775059 LO= -587.785190865369 NL= 20.698333923838 EW= 194.542042701137 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 19, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8511 224 1 3 ---- TOTAL ENERGY FOR 8511 -TH ITER= -77.831648748015 edel = -0.165128D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.628139854698 HA= 286.012801815800 XC= -24.376780262989 LO= -585.300887232946 NL= 19.663034376285 EW= 194.542042701137 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8512 224 1 4 ---- TOTAL ENERGY FOR 8512 -TH ITER= -78.189912947198 edel = -0.358264D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.205078041712 HA= 284.481086688983 XC= -24.274090499841 LO= -583.054518893474 NL= 18.910489014284 EW= 194.542042701137 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8513 224 1 5 ---- TOTAL ENERGY FOR 8513 -TH ITER= -78.420018227435 edel = -0.230105D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.327070417219 HA= 280.920238685613 XC= -23.959376915033 LO= -577.884177028082 NL= 17.634183911711 EW= 194.542042701137 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8514 224 1 6 ---- TOTAL ENERGY FOR 8514 -TH ITER= -78.455267890025 edel = -0.352497D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.359714583693 HA= 280.167503145402 XC= -23.969192411333 LO= -577.185735981595 NL= 17.630400072671 EW= 194.542042701137 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8515 224 1 7 ---- TOTAL ENERGY FOR 8515 -TH ITER= -78.531085260940 edel = -0.758174D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.294129346519 HA= 277.307280277118 XC= -23.947294543920 LO= -574.213823780568 NL= 17.486580738773 EW= 194.542042701137 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8516 224 1 8 ---- TOTAL ENERGY FOR 8516 -TH ITER= -78.554256213787 edel = -0.231710D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.208400335537 HA= 276.124473672862 XC= -23.915619307696 LO= -572.927026391041 NL= 17.413472775414 EW= 194.542042701137 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 507, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8517 224 1 9 ---- TOTAL ENERGY FOR 8517 -TH ITER= -78.590029510145 edel = -0.357733D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.139737780834 HA= 273.335744520882 XC= -23.888264601325 LO= -570.126442523015 NL= 17.407152611340 EW= 194.542042701137 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1199, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8518 224 1 10 ---- TOTAL ENERGY FOR 8518 -TH ITER= -78.595566355112 edel = -0.553684D-02 : SOLVER = SUBMAT + PKOSUGI KI= 30.127223003110 HA= 272.614732480664 XC= -23.883781386761 LO= -569.399960601093 NL= 17.404177447831 EW= 194.542042701137 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3159, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8519 224 1 11 ---- TOTAL ENERGY FOR 8519 -TH ITER= -78.600210230896 edel = -0.464388D-02 : SOLVER = SUBMAT + RMM3 KI= 30.109834403325 HA= 271.979921272218 XC= -23.876615964764 LO= -568.759373138926 NL= 17.403980496114 EW= 194.542042701137 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3418, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 8519) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.16 8 1 2 11 betar_dot_Psi 0.03100 19.50 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02600 16.35 36 3 4 8 m_XC_cal_potential 0.02400 15.09 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.18 2 5 6 22 m_CD_softpart 0.00700 4.40 1 6 7 12 energy_eigen_values 0.00400 2.52 2 7 8 10 modified_gram_schmidt 0.00200 1.26 2 8 9 25 m_CD_mix_pulay 0.00100 0.63 1 9 Total cputime of ( 8519 )-th iteration 0.15900 / 1849.754 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8520 224 1 12 ---- TOTAL ENERGY FOR 8520 -TH ITER= -78.601849216804 edel = -0.163899D-02 : SOLVER = SUBMAT + RMM3 KI= 30.104886586330 HA= 271.631739702668 XC= -23.874317766402 LO= -568.408622547607 NL= 17.402422107071 EW= 194.542042701137 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3916, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8521 224 1 13 ---- TOTAL ENERGY FOR 8521 -TH ITER= -78.603790217838 edel = -0.194100D-02 : SOLVER = SUBMAT + RMM3 KI= 30.081022634261 HA= 271.147485326959 XC= -23.863066261379 LO= -567.905474217221 NL= 17.394199598405 EW= 194.542042701137 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4196, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8522 224 1 14 ---- TOTAL ENERGY FOR 8522 -TH ITER= -78.604594376189 edel = -0.804158D-03 : SOLVER = SUBMAT + RMM3 KI= 30.060692865101 HA= 270.685628923852 XC= -23.855729170550 LO= -567.414039121319 NL= 17.376809425590 EW= 194.542042701137 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1679, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 8522) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 24.12 8 1 2 11 betar_dot_Psi 0.03100 18.24 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 16.47 36 3 4 8 m_XC_cal_potential 0.02400 14.12 2 4 5 16 evolve_WFs_in_subspace 0.02200 12.94 2 5 6 22 m_CD_softpart 0.00700 4.12 1 6 7 12 energy_eigen_values 0.00500 2.94 2 7 8 10 modified_gram_schmidt 0.00200 1.18 2 8 9 23 m_CD_hardpart 0.00100 0.59 1 9 10 25 m_CD_mix_pulay 0.00100 0.59 1 10 Total cputime of ( 8522 )-th iteration 0.17000 / 1850.242 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8523 224 1 15 ---- TOTAL ENERGY FOR 8523 -TH ITER= -78.604724285439 edel = -0.129909D-03 : SOLVER = SUBMAT + RMM3 KI= 30.051335850230 HA= 270.620764317639 XC= -23.853195760966 LO= -567.336519027883 NL= 17.370847634404 EW= 194.542042701137 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 339, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 8523) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03900 24.53 8 1 2 11 betar_dot_Psi 0.03300 20.75 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 16.98 36 3 4 8 m_XC_cal_potential 0.02400 15.09 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.18 2 5 6 22 m_CD_softpart 0.00700 4.40 1 6 7 12 energy_eigen_values 0.00500 3.14 2 7 8 10 modified_gram_schmidt 0.00200 1.26 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 10 25 m_CD_mix_pulay 0.00100 0.63 1 10 Total cputime of ( 8523 )-th iteration 0.15900 / 1850.401 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8524 224 1 16 ---- TOTAL ENERGY FOR 8524 -TH ITER= -78.604811072765 edel = -0.867873D-04 : SOLVER = SUBMAT + RMM3 KI= 30.042021072463 HA= 270.407667968162 XC= -23.849598835784 LO= -567.114780476093 NL= 17.367836497349 EW= 194.542042701137 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8525 224 1 17 ---- TOTAL ENERGY FOR 8525 -TH ITER= -78.604850978335 edel = -0.399056D-04 : SOLVER = SUBMAT + RMM3 KI= 30.044118853709 HA= 270.426855707402 XC= -23.850148709767 LO= -567.138231390587 NL= 17.370511859772 EW= 194.542042701137 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8526 224 1 18 ---- TOTAL ENERGY FOR 8526 -TH ITER= -78.604858518374 edel = -0.754004D-05 : SOLVER = SUBMAT + RMM3 KI= 30.044428037809 HA= 270.411180932351 XC= -23.850318860234 LO= -567.123185763234 NL= 17.370994433797 EW= 194.542042701137 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8527 224 1 19 ---- TOTAL ENERGY FOR 8527 -TH ITER= -78.604861738901 edel = -0.322053D-05 : SOLVER = SUBMAT + RMM3 KI= 30.045272226723 HA= 270.418761566331 XC= -23.850590457203 LO= -567.132668237188 NL= 17.372320461298 EW= 194.542042701137 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8528 224 1 20 ---- TOTAL ENERGY FOR 8528 -TH ITER= -78.604863126293 edel = -0.138739D-05 : SOLVER = SUBMAT + RMM3 KI= 30.044878301233 HA= 270.409948602439 XC= -23.850398075741 LO= -567.123390130791 NL= 17.372055475431 EW= 194.542042701137 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8529 224 1 21 ---- TOTAL ENERGY FOR 8529 -TH ITER= -78.604863993934 edel = -0.867641D-06 : SOLVER = SUBMAT + RMM3 KI= 30.044750536024 HA= 270.416875120944 XC= -23.850360998523 LO= -567.130052484103 NL= 17.371881130588 EW= 194.542042701137 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8530 224 1 22 ---- TOTAL ENERGY FOR 8530 -TH ITER= -78.604864348849 edel = -0.354915D-06 : SOLVER = SUBMAT + RMM3 KI= 30.044824717856 HA= 270.419677576924 XC= -23.850390329117 LO= -567.132989814463 NL= 17.371970798816 EW= 194.542042701137 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8531 224 1 23 ---- TOTAL ENERGY FOR 8531 -TH ITER= -78.604864521856 edel = -0.173007D-06 : SOLVER = SUBMAT + RMM3 KI= 30.044749704465 HA= 270.420276134043 XC= -23.850357348918 LO= -567.133499681262 NL= 17.371923968680 EW= 194.542042701137 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8532 224 1 24 ---- TOTAL ENERGY FOR 8532 -TH ITER= -78.604864607204 edel = -0.853481D-07 : SOLVER = SUBMAT + RMM3 KI= 30.044718475651 HA= 270.421131967599 XC= -23.850347044019 LO= -567.134331338093 NL= 17.371920630522 EW= 194.542042701137 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8533 224 1 25 ---- TOTAL ENERGY FOR 8533 -TH ITER= -78.604864663036 edel = -0.558324D-07 : SOLVER = SUBMAT + RMM3 KI= 30.044689628519 HA= 270.420852222394 XC= -23.850335093966 LO= -567.134023398387 NL= 17.371909277267 EW= 194.542042701137 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8534 224 1 26 ---- TOTAL ENERGY FOR 8534 -TH ITER= -78.604864704892 edel = -0.418556D-07 : SOLVER = SUBMAT + RMM3 KI= 30.044705203974 HA= 270.421387993213 XC= -23.850341250602 LO= -567.134586532511 NL= 17.371927179898 EW= 194.542042701137 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8535 224 1 27 ---- TOTAL ENERGY FOR 8535 -TH ITER= -78.604864703517 edel = 0.137442D-08 : SOLVER = SUBMAT + RMM3 KI= 30.044690367906 HA= 270.420972286213 XC= -23.850334994114 LO= -567.134156906302 NL= 17.371921841643 EW= 194.542042701137 PC= 0.000000000000 EN= 0.000000000000 edeltb = 0.1374D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.993802579777D-03 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 8535 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.325617 5.377024 12.045293 0.000019 0.000000 0.000994 0.000994 !forc 2 11 9.918430 1.792341 33.139546 -0.000019 0.000000 -0.000994 0.000994 !forc 3 2 8.445599 5.377024 10.625920 -0.000060 0.000000 0.000796 0.000799 !forc 4 12 5.798448 1.792341 34.558919 0.000060 0.000000 -0.000796 0.000799 !forc 5 3 3.830967 1.792341 9.297958 -0.000019 0.000000 0.000742 0.000742 !forc 6 13 10.413079 5.377024 35.886882 0.000019 0.000000 -0.000742 0.000742 !forc 7 4 10.523910 1.792341 9.126980 -0.000030 0.000000 0.000700 0.000700 !forc 8 14 3.720137 5.377024 36.057859 0.000030 0.000000 -0.000700 0.000700 !forc 9 5 0.064802 1.792341 6.860505 -0.000019 0.000000 0.000579 0.000579 !forc 10 15 -0.128683 5.377024 38.342982 0.000019 0.000000 -0.000579 0.000579 STRESS TENSOR KI 0.0042792588 0.0000000000 0.0000092999 0.0000000000 0.0043181860 0.0000000000 0.0000092999 0.0000000000 0.0043614869 STRESS TENSOR G1 -0.0004256522 -0.0000000000 -0.0000045597 -0.0000000000 -0.0004239876 0.0000000000 -0.0000045597 0.0000000000 -0.0004357402 STRESS TENSOR G2 0.0003016662 0.0000000000 0.0000030228 0.0000000000 0.0003015842 -0.0000000000 0.0000030228 -0.0000000000 0.0003077287 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014518118 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014518118 0.0000000000 -0.0000000000 0.0000000000 -0.0014518118 STRESS TENSOR XC -0.0015757977 -0.0000000000 -0.0000015369 -0.0000000000 -0.0015742152 0.0000000000 -0.0000015369 0.0000000000 -0.0015798233 STRESS TENSOR LO -0.1177649398 -0.0000000000 0.0010186035 -0.0000000000 -0.1198060312 0.0000000000 0.0010186035 0.0000000000 0.1133314797 STRESS TENSOR HA 0.0567642484 0.0000000000 -0.0003248541 0.0000000000 0.0576131119 -0.0000000000 -0.0003248541 -0.0000000000 -0.0560579761 STRESS TENSOR NL 0.0052525339 0.0000000000 -0.0000535853 0.0000000000 0.0052599462 0.0000000000 -0.0000535853 0.0000000000 0.0052226905 STRESS TENSOR EW 0.0530336435 0.0000000000 -0.0006482049 0.0000000000 0.0542014436 -0.0000000000 -0.0006482049 -0.0000000000 -0.0652799695 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000110530 0.0000000000 -0.0000002779 0.0000000000 0.0000124414 0.0000000000 -0.0000002779 0.0000000000 -0.0000021118 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000110530 0.0000000000 -0.0000002779 0.0000000000 0.0000124414 0.0000000000 -0.0000002779 0.0000000000 -0.0000021118 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.32561719 5.37702357 12.04529305 0.3035134 0.7500000 0.2665934 !ion 2 8.44559919 5.37702357 10.62592023 0.5913247 0.7500000 0.2353125 !ion 3 3.83096736 1.79234119 9.29795791 0.2686702 0.2500000 0.2058020 !ion 4 10.52391006 1.79234119 9.12698035 0.7364329 0.2500000 0.2022126 !ion 5 0.06480242 1.79234119 6.86050497 0.0052067 0.2500000 0.1517715 !ion 6 7.02302735 1.79234119 6.18466024 0.4914605 0.2500000 0.1370210 !ion 7 -0.00040825 5.37702357 4.20000657 0.0003863 0.7500000 0.0929135 !ion 8 7.16892297 5.37702357 3.59828263 0.5014019 0.7500000 0.0798087 !ion 9 3.38993557 5.37702357 1.30134486 0.2370561 0.7500000 0.0288864 !ion 10 10.93092985 5.37702357 1.28731713 0.7641057 0.7500000 0.0287935 !ion 11 9.91842953 1.79234119 33.13954638 0.6964866 0.2500000 0.7334066 !ion 12 5.79844753 1.79234119 34.55891919 0.4086753 0.2500000 0.7646875 !ion 13 10.41307936 5.37702357 35.88688151 0.7313298 0.7500000 0.7941980 !ion 14 3.72013666 5.37702357 36.05785907 0.2635671 0.7500000 0.7977874 !ion 15 -0.12868262 5.37702357 38.34298225 -0.0052067 0.7500000 0.8482285 !ion 16 7.22101938 5.37702357 39.00017918 0.5085395 0.7500000 0.8629790 !ion 17 -0.06347195 1.79234119 41.00348064 -0.0003863 0.2500000 0.9070865 !ion 18 7.07512375 1.79234119 41.58655679 0.4985981 0.2500000 0.9201913 !ion 19 10.85411116 1.79234119 43.88349456 0.7629439 0.2500000 0.9711136 !ion 20 3.31311687 1.79234119 43.89752229 0.2358943 0.2500000 0.9712065 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.06212748 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.009220 0.020520 0.027469 0.074770 0.086065 0.102455 ik = 2 0.033330 0.046484 0.053132 0.103243 0.104698 0.134045 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.03900 8 2 3 11 betar_dot_Psi 0.03300 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02800 36 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01200 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00400 2 8 9 10 modified_gram_schmidt 0.00200 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 23 m_CD_hardpart 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303513 0.750000 0.266593 4.3256 5.3770 12.0453 1 1 1 !** 2 0.591325 0.750000 0.235313 8.4456 5.3770 10.6259 1 1 1 !** 3 0.268670 0.250000 0.205802 3.8310 1.7923 9.2980 1 1 1 !** 4 0.736433 0.250000 0.202213 10.5239 1.7923 9.1270 1 1 1 !** 5 0.005207 0.250000 0.151772 0.0648 1.7923 6.8605 1 1 1 !** 6 0.491460 0.250000 0.137021 7.0230 1.7923 6.1847 1 1 1 !** 7 0.000386 0.750000 0.092913 -0.0004 5.3770 4.2000 1 1 1 !** 8 0.501402 0.750000 0.079809 7.1689 5.3770 3.5983 1 1 1 !** 9 0.237056 0.750000 0.028886 3.3899 5.3770 1.3013 1 1 1 !** 10 0.764106 0.750000 0.028793 10.9309 5.3770 1.2873 1 1 1 !** 11 0.696487 0.250000 0.733407 9.9184 1.7923 33.1395 1 1 1 !** 12 0.408675 0.250000 0.764687 5.7984 1.7923 34.5589 1 1 1 !** 13 0.731330 0.750000 0.794198 10.4131 5.3770 35.8869 1 1 1 !** 14 0.263567 0.750000 0.797787 3.7201 5.3770 36.0579 1 1 1 !** 15 -0.005207 0.750000 0.848228 -0.1287 5.3770 38.3430 1 1 1 !** 16 0.508540 0.750000 0.862979 7.2210 5.3770 39.0002 1 1 1 !** 17 -0.000386 0.250000 0.907087 -0.0635 1.7923 41.0035 1 1 1 !** 18 0.498598 0.250000 0.920191 7.0751 1.7923 41.5866 1 1 1 !** 19 0.762944 0.250000 0.971114 10.8541 1.7923 43.8835 1 1 1 !** 20 0.235894 0.250000 0.971207 3.3131 1.7923 43.8975 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.3079269225 -0.0000000000 -0.0186477871 b_vector -0.0000000000 7.1693647545 -0.0000000000 c_vector -0.0638801991 0.0000000000 45.2034872112 -- stress tensor obtained from iteration_unit_cell 224 -- -0.0000110530 0.0000000000 -0.0000002779 0.0000000000 0.0000124414 0.0000000000 -0.0000002779 0.0000000000 -0.0000021118 -- current cps and pos -- 4.3256171900 5.3770235659 12.0452930472 0.3035133779 0.7500000000 0.2665934343 8.4455991922 5.3770235659 10.6259202308 0.5913247286 0.7500000000 0.2353125342 3.8309673637 1.7923411886 9.2979579099 0.2686702313 0.2500000000 0.2058019987 10.5239100585 1.7923411886 9.1269803526 0.7364328525 0.2500000000 0.2022125672 0.0648024187 1.7923411886 6.8605049660 0.0052067371 0.2500000000 0.1517715221 7.0230273465 1.7923411886 6.1846602421 0.4914604548 0.2500000000 0.1370209529 -0.0004082474 5.3770235659 4.2000065716 0.0003862953 0.7500000000 0.0929134904 7.1689229702 5.3770235659 3.5982826340 0.5014018597 0.7500000000 0.0798087248 3.3899355653 5.3770235659 1.3013448628 0.2370560635 0.7500000000 0.0288863872 10.9309298503 5.3770235659 1.2873171301 0.7641057466 0.7500000000 0.0287934868 9.9184295334 1.7923411886 33.1395463769 0.6964866221 0.2500000000 0.7334065657 5.7984475312 1.7923411886 34.5589191933 0.4086752714 0.2500000000 0.7646874658 10.4130793597 5.3770235659 35.8868815142 0.7313297687 0.7500000000 0.7941980013 3.7201366649 5.3770235659 36.0578590715 0.2635671475 0.7500000000 0.7977874328 -0.1286826179 5.3770235659 38.3429822452 -0.0052067371 0.7500000000 0.8482284779 7.2210193769 5.3770235659 39.0001791820 0.5085395452 0.7500000000 0.8629790471 -0.0634719517 1.7923411886 41.0034806397 -0.0003862953 0.2500000000 0.9070865096 7.0751237532 1.7923411886 41.5865567901 0.4985981403 0.2500000000 0.9201912752 10.8541111581 1.7923411886 43.8834945613 0.7629439365 0.2500000000 0.9711136128 3.3131168731 1.7923411886 43.8975222940 0.2358942534 0.2500000000 0.9712065132 -- max. stress : 0.0000124414 -- -- force acting on the unit cell -- a_vector -0.0001581406 -0.0000000000 -0.0000039369 b_vector 0.0000000000 0.0000891967 0.0000000000 c_vector -0.0000118563 0.0000000000 -0.0000954443 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0003868570 -0.0000000000 0.0000715507 b_vector -0.0000000000 -0.0001573427 0.0000000000 c_vector 0.0002138419 -0.0000000000 -0.0080522838 max: 0.0080522838 -- new lattice -- a_vector 14.3083137795 -0.0000000000 -0.0185762365 b_vector -0.0000000000 7.1692074118 -0.0000000000 c_vector -0.0636663572 0.0000000000 45.1954349275 -- new cps and pos -- 4.3257916151 5.3769055589 12.0431680778 0.3035133779 0.7500000000 0.2665934343 8.4458782699 5.3769055589 10.6240677372 0.5913247286 0.7500000000 0.2353125342 3.8311153097 1.7923018530 9.2963199573 0.2686702313 0.2500000000 0.2058019987 10.5242381942 1.7923018530 9.1254047719 0.7364328525 0.2500000000 0.2022125672 0.0648368881 1.7923018530 6.8592832312 0.0052067371 0.2500000000 0.1517715221 7.0232467722 1.7923018530 6.1835920748 0.4914604548 0.2500000000 0.1370209529 -0.0003882292 5.3769055589 4.1992584334 0.0003862953 0.7500000000 0.0929134904 7.1691340074 5.3769055589 3.5976758671 0.5014018597 0.7500000000 0.0798087248 3.3900334493 5.3769055589 1.3011292229 0.2370560635 0.7500000000 0.0288863872 10.9312316072 5.3769055589 1.2871399490 0.7641057466 0.7500000000 0.0287934868 9.9188558072 1.7923018530 33.1336906132 0.6964866221 0.2500000000 0.7334065657 5.7987691524 1.7923018530 34.5527909538 0.4086752714 0.2500000000 0.7646874658 10.4135321126 5.3769055589 35.8805387337 0.7313297687 0.7500000000 0.7941980013 3.7204092281 5.3769055589 36.0514539191 0.2635671475 0.7500000000 0.7977874328 -0.1285032453 5.3769055589 38.3361516962 -0.0052067371 0.7500000000 0.8482284779 7.2214006501 5.3769055589 38.9932666162 0.5085395452 0.7500000000 0.8629790471 -0.0632781280 1.7923018530 40.9961764940 -0.0003862953 0.2500000000 0.9070865096 7.0755134149 1.7923018530 41.5791828239 0.4985981403 0.2500000000 0.9201912752 10.8546139730 1.7923018530 43.8757294681 0.7629439365 0.2500000000 0.9711136128 3.3134158151 1.7923018530 43.8897187419 0.2358942534 0.2500000000 0.9712065132 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4391 0.0000 0.0002 14.3083 -0.0000 -0.0637 0.0000 0.8764 0.0000 -0.0000 7.1692 0.0000 0.0006 -0.0000 0.1390 -0.0186 -0.0000 45.1954 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.30833 a2= 7.16921 a3= 45.19548 a.u. a = 90.00000 b = 90.15510 g = 90.00000 deg. axis angle 19.44257 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4391 0.0000 0.0002 14.3083 -0.0000 -0.0637 0.0000 0.8764 0.0000 -0.0000 7.1692 0.0000 0.0006 -0.0000 0.1390 -0.0186 -0.0000 45.1954 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.325791615 5.376905559 12.043168078 0.000000000 2 8.445878270 5.376905559 10.624067737 0.000000000 3 3.831115310 1.792301853 9.296319957 0.000000000 4 10.524238194 1.792301853 9.125404772 0.000000000 5 0.064836888 1.792301853 6.859283231 0.000000000 6 7.023246772 1.792301853 6.183592075 0.000000000 7 -0.000388229 5.376905559 4.199258433 0.000000000 8 7.169134007 5.376905559 3.597675867 0.000000000 9 3.390033449 5.376905559 1.301129223 0.000000000 10 10.931231607 5.376905559 1.287139949 0.000000000 11 9.918855807 1.792301853 33.133690613 0.000000000 12 5.798769152 1.792301853 34.552790954 0.000000000 13 10.413532113 5.376905559 35.880538734 0.000000000 14 3.720409228 5.376905559 36.051453919 0.000000000 15 -0.128503245 5.376905559 38.336151696 0.000000000 16 7.221400650 5.376905559 38.993266616 0.000000000 17 -0.063278128 1.792301853 40.996176494 0.000000000 18 7.075513415 1.792301853 41.579182824 0.000000000 19 10.854613973 1.792301853 43.875729468 0.000000000 20 3.313415815 1.792301853 43.889718742 0.000000000 === Symmetrized internal coordinates === 1 0.303513378 0.750000000 0.266593434 2 0.591324729 0.750000000 0.235312534 3 0.268670231 0.250000000 0.205801999 4 0.736432853 0.250000000 0.202212567 5 0.005206737 0.250000000 0.151771522 6 0.491460455 0.250000000 0.137020953 7 0.000386295 0.750000000 0.092913490 8 0.501401860 0.750000000 0.079808725 9 0.237056064 0.750000000 0.028886387 10 0.764105747 0.750000000 0.028793487 11 0.696486622 0.250000000 0.733406566 12 0.408675271 0.250000000 0.764687466 13 0.731329769 0.750000000 0.794198001 14 0.263567147 0.750000000 0.797787433 15 -0.005206737 0.750000000 0.848228478 16 0.508539545 0.750000000 0.862979047 17 -0.000386295 0.250000000 0.907086510 18 0.498598140 0.250000000 0.920191275 19 0.762943936 0.250000000 0.971113613 20 0.235894253 0.250000000 0.971206513 === Lattice parameters === a ,b ,c = 14.30832584 7.16920741 45.19547977 Bohr alpha,beta,gamma = 90.00000000 90.15509802 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 3.5846 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 3.5846 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 -0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 58 KNXP,KNYP,KNZP = 19 10 58 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 58 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5039 40077 40077 !pwBS kgp_reduced = 40077 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40077 !kgp = 40077 !kgp_reduced = 40077 !|| ista_kngp, iend_kngp = 1, 2004, mp_kngp = 2004, kngp = 40077 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 780 n_rGpv = 19 10 58 mmdim = 38 20 116 !pwBS: g_list size = 38 20 116 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 179242240 201603776 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 193873600 178369536 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1097 -0.3287 0.0694 -0.2500 -0.3750 0.5000 0.5000 2 -0.1097 -0.1096 0.0694 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5030 5030 6213 !# JJT(=sum(iba)) = 10007 MEAN GRV = 3.99995774 !# pwbs kg_gamma = 0 ! iba( 1) = 4977, nbase( 4977, 1) = 6213 ! iba( 2) = 5030, nbase( 5030, 2) = 5679 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2004, mp_kgpm = 2004, kgpm = 40077 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4977 <> !|| ik = 2 iba( 2) = 5030 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002059474418 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2059474418D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40077 newldg = 13309 Ewald sum = 0.194487017615D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 14 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.85600 1 1 2 8 m_XC_cal_potential 0.08700 4 2 3 15 m_ES_Vnonlocal_W 0.03900 8 3 4 11 betar_dot_Psi 0.03700 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03300 42 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 4 m_PP_local_part 0.01400 1 8 9 16 evolve_WFs_in_subspace 0.01200 2 9 10 12 energy_eigen_values 0.01000 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00600 4 12 13 25 m_CD_mix_pulay 0.00100 1 13 14 23 m_CD_hardpart 0.00100 1 14 <> ---- iteration(total, unitcell, ionic, elelctronic) = 8536 225 1 1 ---- TOTAL ENERGY FOR 8536 -TH ITER= -49.816189271635 edel = 0.287887D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.198162427718 HA= 210.607036649667 XC= -22.029387064831 LO= -502.112194705749 NL= 18.033506537212 EW= 194.487017615402 PC= 0.000000000000 EN= -0.000330731054 PHYSICALLY CORRECT ENERGY = -49.816023906108 ### Warning(4202): Number of <> = 1178, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 8536) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06000 23.35 6 1 2 17 decide_correction_vector 0.05400 21.01 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04600 17.90 54 3 4 20 prepare_Hloc_phi 0.04000 15.56 6 4 5 15 m_ES_Vnonlocal_W 0.03600 14.01 8 5 6 8 m_XC_cal_potential 0.02300 8.95 2 6 7 11 betar_dot_Psi 0.02100 8.17 10 7 8 16 evolve_WFs_in_subspace 0.01600 6.23 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01000 3.89 6 9 10 22 m_CD_softpart 0.00800 3.11 1 10 Total cputime of ( 8536 )-th iteration 0.25700 / 1853.634 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8537 225 1 2 ---- TOTAL ENERGY FOR 8537 -TH ITER= -76.015741287481 edel = -0.261996D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.664867098857 HA= 290.620418726685 XC= -24.242297248646 LO= -590.170240600370 NL= 20.624493120591 EW= 194.487017615402 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 369, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 8537) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06700 25.09 6 1 2 17 decide_correction_vector 0.06000 22.47 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04100 15.36 54 3 4 20 prepare_Hloc_phi 0.03800 14.23 6 4 5 15 m_ES_Vnonlocal_W 0.03700 13.86 8 5 6 11 betar_dot_Psi 0.02500 9.36 10 6 7 8 m_XC_cal_potential 0.02400 8.99 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.62 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01400 5.24 6 9 10 22 m_CD_softpart 0.00700 2.62 1 10 Total cputime of ( 8537 )-th iteration 0.26700 / 1853.901 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8538 225 1 3 ---- TOTAL ENERGY FOR 8538 -TH ITER= -77.782759181658 edel = -0.176702D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.653419261176 HA= 286.847002542317 XC= -24.379380704546 LO= -585.994526331298 NL= 19.603708435291 EW= 194.487017615402 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 12, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 8538) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06200 24.03 6 1 2 17 decide_correction_vector 0.05500 21.32 6 2 3 13 m_ES_WF_in_Rspace(1) 0.03800 14.73 54 3 4 15 m_ES_Vnonlocal_W 0.03800 14.73 8 4 5 20 prepare_Hloc_phi 0.03800 14.73 6 5 6 8 m_XC_cal_potential 0.02400 9.30 2 6 7 11 betar_dot_Psi 0.02300 8.91 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.81 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.26 6 9 10 22 m_CD_softpart 0.00700 2.71 1 10 Total cputime of ( 8538 )-th iteration 0.25800 / 1854.159 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8539 225 1 4 ---- TOTAL ENERGY FOR 8539 -TH ITER= -78.207590742937 edel = -0.424832D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.206116215265 HA= 283.781086814648 XC= -24.274318131803 LO= -582.287949736053 NL= 18.880456479605 EW= 194.487017615402 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8540 225 1 5 ---- TOTAL ENERGY FOR 8540 -TH ITER= -78.447648030300 edel = -0.240057D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.313066571573 HA= 280.049978074168 XC= -23.954514274083 LO= -576.962390035623 NL= 17.619194018263 EW= 194.487017615402 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8541 225 1 6 ---- TOTAL ENERGY FOR 8541 -TH ITER= -78.472701453447 edel = -0.250534D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.323196329068 HA= 279.495590032951 XC= -23.956070517311 LO= -576.415761416191 NL= 17.593326502634 EW= 194.487017615402 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8542 225 1 7 ---- TOTAL ENERGY FOR 8542 -TH ITER= -78.520642109570 edel = -0.479407D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.313431560331 HA= 277.736532440857 XC= -23.953768065984 LO= -574.599289826522 NL= 17.495434166346 EW= 194.487017615402 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 8542) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.07100 26.10 6 1 2 17 decide_correction_vector 0.06100 22.43 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 15.44 54 3 4 20 prepare_Hloc_phi 0.03900 14.34 6 4 5 15 m_ES_Vnonlocal_W 0.03400 12.50 8 5 6 11 betar_dot_Psi 0.02300 8.46 10 6 7 8 m_XC_cal_potential 0.02300 8.46 2 7 8 16 evolve_WFs_in_subspace 0.01600 5.88 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01500 5.51 6 9 10 22 m_CD_softpart 0.00800 2.94 1 10 Total cputime of ( 8542 )-th iteration 0.27200 / 1855.204 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8543 225 1 8 ---- TOTAL ENERGY FOR 8543 -TH ITER= -78.535553878240 edel = -0.149118D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.265486353376 HA= 277.073410458357 XC= -23.935977351948 LO= -573.874828286744 NL= 17.449337333317 EW= 194.487017615402 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 368, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 8543) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06300 24.42 6 1 2 17 decide_correction_vector 0.05500 21.32 6 2 3 20 prepare_Hloc_phi 0.04000 15.50 6 3 4 13 m_ES_WF_in_Rspace(1) 0.03900 15.12 54 4 5 15 m_ES_Vnonlocal_W 0.03400 13.18 8 5 6 8 m_XC_cal_potential 0.02400 9.30 2 6 7 11 betar_dot_Psi 0.02300 8.91 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.81 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01000 3.88 6 9 10 22 m_CD_softpart 0.00700 2.71 1 10 Total cputime of ( 8543 )-th iteration 0.25800 / 1855.462 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8544 225 1 9 ---- TOTAL ENERGY FOR 8544 -TH ITER= -78.579334692839 edel = -0.437808D-01 : SOLVER = SUBMAT + RMM3 KI= 30.167881569892 HA= 274.285404475085 XC= -23.898141579315 LO= -571.034487057638 NL= 17.412990283735 EW= 194.487017615402 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1094, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 8544) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03200 20.38 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02700 17.20 36 2 3 11 betar_dot_Psi 0.02300 14.65 10 3 4 8 m_XC_cal_potential 0.02300 14.65 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.55 2 5 6 10 modified_gram_schmidt 0.01200 7.64 2 6 7 22 m_CD_softpart 0.00700 4.46 1 7 8 12 energy_eigen_values 0.00500 3.18 2 8 9 23 m_CD_hardpart 0.00100 0.64 1 9 Total cputime of ( 8544 )-th iteration 0.15700 / 1855.619 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8545 225 1 10 ---- TOTAL ENERGY FOR 8545 -TH ITER= -78.590438709364 edel = -0.111040D-01 : SOLVER = SUBMAT + RMM3 KI= 30.123634763013 HA= 273.061569198741 XC= -23.882094997781 LO= -569.777194916429 NL= 17.396629627691 EW= 194.487017615402 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 141, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8546 225 1 11 ---- TOTAL ENERGY FOR 8546 -TH ITER= -78.590455064543 edel = -0.163552D-04 : SOLVER = SUBMAT + RMM3 KI= 30.143393446110 HA= 273.386037572228 XC= -23.889584767766 LO= -570.128637857927 NL= 17.411318927411 EW= 194.487017615402 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2697, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8547 225 1 12 ---- TOTAL ENERGY FOR 8547 -TH ITER= -78.592245760949 edel = -0.179070D-02 : SOLVER = SUBMAT + RMM3 KI= 30.155636913184 HA= 272.716997000146 XC= -23.893483031617 LO= -569.483453139376 NL= 17.425038881314 EW= 194.487017615402 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3684, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8548 225 1 13 ---- TOTAL ENERGY FOR 8548 -TH ITER= -78.602433488253 edel = -0.101877D-01 : SOLVER = SUBMAT + RMM3 KI= 30.103475245409 HA= 271.224533823213 XC= -23.872831618729 LO= -567.947102143906 NL= 17.402473590358 EW= 194.487017615402 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4104, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8549 225 1 14 ---- TOTAL ENERGY FOR 8549 -TH ITER= -78.602605556575 edel = -0.172068D-03 : SOLVER = SUBMAT + RMM3 KI= 30.045898341212 HA= 269.754817393760 XC= -23.849510657798 LO= -566.413557984755 NL= 17.372729735606 EW= 194.487017615402 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3533, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8550 225 1 15 ---- TOTAL ENERGY FOR 8550 -TH ITER= -78.604156456238 edel = -0.155090D-02 : SOLVER = SUBMAT + RMM3 KI= 30.044471677055 HA= 269.944145186612 XC= -23.849908501409 LO= -566.597950085068 NL= 17.368067651170 EW= 194.487017615402 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2346, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8551 225 1 16 ---- TOTAL ENERGY FOR 8551 -TH ITER= -78.604637086718 edel = -0.480630D-03 : SOLVER = SUBMAT + RMM3 KI= 30.044694127114 HA= 270.181227913118 XC= -23.849995525160 LO= -566.836857631155 NL= 17.369276413962 EW= 194.487017615402 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8552 225 1 17 ---- TOTAL ENERGY FOR 8552 -TH ITER= -78.604779862684 edel = -0.142776D-03 : SOLVER = SUBMAT + RMM3 KI= 30.051073122904 HA= 270.474391606609 XC= -23.853060943767 LO= -567.138488624082 NL= 17.374287360251 EW= 194.487017615402 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8553 225 1 18 ---- TOTAL ENERGY FOR 8553 -TH ITER= -78.604744872030 edel = 0.349907D-04 : SOLVER = SUBMAT + RMM3 KI= 30.051580038546 HA= 270.552536798222 XC= -23.853309854561 LO= -567.216681935160 NL= 17.374112465522 EW= 194.487017615402 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8554 225 1 19 ---- TOTAL ENERGY FOR 8554 -TH ITER= -78.604772114256 edel = -0.272422D-04 : SOLVER = SUBMAT + RMM3 KI= 30.050942032219 HA= 270.532486111270 XC= -23.852936279745 LO= -567.196643005937 NL= 17.374361412536 EW= 194.487017615402 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8555 225 1 20 ---- TOTAL ENERGY FOR 8555 -TH ITER= -78.604818515389 edel = -0.464011D-04 : SOLVER = SUBMAT + RMM3 KI= 30.047957682249 HA= 270.427219968174 XC= -23.851678935854 LO= -567.088541753235 NL= 17.373206907876 EW= 194.487017615402 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8556 225 1 21 ---- TOTAL ENERGY FOR 8556 -TH ITER= -78.604825188116 edel = -0.667273D-05 : SOLVER = SUBMAT + RMM3 KI= 30.047247233063 HA= 270.389739267851 XC= -23.851403478341 LO= -567.050308683412 NL= 17.372882857321 EW= 194.487017615402 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8557 225 1 22 ---- TOTAL ENERGY FOR 8557 -TH ITER= -78.604826185959 edel = -0.997842D-06 : SOLVER = SUBMAT + RMM3 KI= 30.046296006850 HA= 270.353730543151 XC= -23.851006161418 LO= -567.013274004629 NL= 17.372409814686 EW= 194.487017615402 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8558 225 1 23 ---- TOTAL ENERGY FOR 8558 -TH ITER= -78.604826642162 edel = -0.456204D-06 : SOLVER = SUBMAT + RMM3 KI= 30.046349613518 HA= 270.353434137263 XC= -23.851039040917 LO= -567.013090044227 NL= 17.372501076799 EW= 194.487017615402 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8559 225 1 24 ---- TOTAL ENERGY FOR 8559 -TH ITER= -78.604826929284 edel = -0.287122D-06 : SOLVER = SUBMAT + RMM3 KI= 30.046413422426 HA= 270.355688299431 XC= -23.851064732399 LO= -567.015442592717 NL= 17.372561058573 EW= 194.487017615402 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8560 225 1 25 ---- TOTAL ENERGY FOR 8560 -TH ITER= -78.604827189311 edel = -0.260027D-06 : SOLVER = SUBMAT + RMM3 KI= 30.046476397899 HA= 270.359481152212 XC= -23.851091764330 LO= -567.019318913744 NL= 17.372608323251 EW= 194.487017615402 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8561 225 1 26 ---- TOTAL ENERGY FOR 8561 -TH ITER= -78.604827347131 edel = -0.157820D-06 : SOLVER = SUBMAT + RMM3 KI= 30.046716475964 HA= 270.371289804178 XC= -23.851187061095 LO= -567.031372291516 NL= 17.372708109936 EW= 194.487017615402 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8562 225 1 27 ---- TOTAL ENERGY FOR 8562 -TH ITER= -78.604827404138 edel = -0.570071D-07 : SOLVER = SUBMAT + RMM3 KI= 30.046640922747 HA= 270.368289755330 XC= -23.851157320857 LO= -567.028285973484 NL= 17.372667596724 EW= 194.487017615402 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8563 225 1 28 ---- TOTAL ENERGY FOR 8563 -TH ITER= -78.604827418327 edel = -0.141891D-07 : SOLVER = SUBMAT + RMM3 KI= 30.046586440328 HA= 270.366279377933 XC= -23.851135903432 LO= -567.026218757572 NL= 17.372643809014 EW= 194.487017615402 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8564 225 1 29 ---- TOTAL ENERGY FOR 8564 -TH ITER= -78.604827435337 edel = -0.170095D-07 : SOLVER = SUBMAT + RMM3 KI= 30.046623261862 HA= 270.368080107387 XC= -23.851150226027 LO= -567.028062198949 NL= 17.372664004989 EW= 194.487017615402 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8565 225 1 30 ---- TOTAL ENERGY FOR 8565 -TH ITER= -78.604827440698 edel = -0.536063D-08 : SOLVER = SUBMAT + RMM3 KI= 30.046619081579 HA= 270.367771483516 XC= -23.851148589789 LO= -567.027754552129 NL= 17.372667520725 EW= 194.487017615402 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8566 225 1 31 ---- TOTAL ENERGY FOR 8566 -TH ITER= -78.604827443447 edel = -0.274930D-08 : SOLVER = SUBMAT + RMM3 KI= 30.046611745026 HA= 270.367439148101 XC= -23.851145382721 LO= -567.027415423115 NL= 17.372664853862 EW= 194.487017615402 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8567 225 1 32 ---- TOTAL ENERGY FOR 8567 -TH ITER= -78.604827445292 edel = -0.184491D-08 : SOLVER = SUBMAT + RMM3 KI= 30.046604306785 HA= 270.367209455935 XC= -23.851142529728 LO= -567.027178733668 NL= 17.372662439982 EW= 194.487017615402 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1845D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 8567 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.325792 5.376906 12.043168 0.000032 0.000000 0.001032 0.001032 !forc 2 11 9.918856 1.792302 33.133691 -0.000032 0.000000 -0.001032 0.001032 !forc 3 2 8.445878 5.376906 10.624068 -0.000071 0.000000 0.000827 0.000830 !forc 4 12 5.798769 1.792302 34.552791 0.000071 0.000000 -0.000827 0.000830 !forc 5 3 3.831115 1.792302 9.296320 -0.000031 0.000000 0.000754 0.000754 !forc 6 13 10.413532 5.376906 35.880539 0.000031 0.000000 -0.000754 0.000754 !forc 7 4 10.524238 1.792302 9.125405 -0.000018 0.000000 0.000725 0.000726 !forc 8 14 3.720409 5.376906 36.051454 0.000018 0.000000 -0.000725 0.000726 !forc 9 5 0.064837 1.792302 6.859283 -0.000015 0.000000 0.000599 0.000599 !forc 10 15 -0.128503 5.376906 38.336152 0.000015 0.000000 -0.000599 0.000599 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 40077 newldg = 13309 Ewald sum = 0.194288024923D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 8567) >> no id subroutine name time(sec) r(%) count no(2) 1 8 m_XC_cal_potential 0.03500 17.24 3 1 2 13 m_ES_WF_in_Rspace(1) 0.03300 16.26 42 2 3 15 m_ES_Vnonlocal_W 0.03200 15.76 8 3 4 11 betar_dot_Psi 0.02700 13.30 12 4 5 10 modified_gram_schmidt 0.01500 7.39 4 5 6 16 evolve_WFs_in_subspace 0.01500 7.39 2 6 7 26 m_Force_term_drv_of_flmt 0.01500 7.39 1 7 8 12 energy_eigen_values 0.01100 5.42 4 8 9 22 m_CD_softpart 0.00700 3.45 1 9 10 25 m_CD_mix_pulay 0.00100 0.49 1 10 Total cputime of ( 8567 )-th iteration 0.20300 / 1859.283 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8568 225 2 1 ---- TOTAL ENERGY FOR 8568 -TH ITER= -78.604852272162 edel = -0.248269D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.043246804293 HA= 270.169979702107 XC= -23.849759458902 LO= -566.627882643768 NL= 17.371538400825 EW= 194.288024923282 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 8568) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06400 24.71 6 1 2 17 decide_correction_vector 0.05600 21.62 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 16.60 54 3 4 20 prepare_Hloc_phi 0.03800 14.67 6 4 5 15 m_ES_Vnonlocal_W 0.03600 13.90 8 5 6 11 betar_dot_Psi 0.02500 9.65 10 6 7 8 m_XC_cal_potential 0.02400 9.27 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.41 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.25 6 9 10 22 m_CD_softpart 0.00800 3.09 1 10 Total cputime of ( 8568 )-th iteration 0.25900 / 1859.542 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8569 225 2 2 ---- TOTAL ENERGY FOR 8569 -TH ITER= -78.604852336309 edel = -0.641470D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.043131930451 HA= 270.161085639852 XC= -23.849722217779 LO= -566.619043053085 NL= 17.371670440970 EW= 194.288024923282 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8570 225 2 3 ---- TOTAL ENERGY FOR 8570 -TH ITER= -78.604852431530 edel = -0.952211D-07 : SOLVER = SUBMAT + RMM3 KI= 30.043188865330 HA= 270.163347095885 XC= -23.849746791462 LO= -566.621381316555 NL= 17.371714791989 EW= 194.288024923282 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 8570) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 21.02 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02600 16.56 36 2 3 11 betar_dot_Psi 0.02300 14.65 10 3 4 8 m_XC_cal_potential 0.02300 14.65 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.55 2 5 6 10 modified_gram_schmidt 0.01100 7.01 2 6 7 22 m_CD_softpart 0.00700 4.46 1 7 8 12 energy_eigen_values 0.00500 3.18 2 8 9 23 m_CD_hardpart 0.00100 0.64 1 9 Total cputime of ( 8570 )-th iteration 0.15700 / 1859.956 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8571 225 2 4 ---- TOTAL ENERGY FOR 8571 -TH ITER= -78.604852515463 edel = -0.839326D-07 : SOLVER = SUBMAT + RMM3 KI= 30.043236322370 HA= 270.165910048197 XC= -23.849763485679 LO= -566.623998500998 NL= 17.371738177364 EW= 194.288024923282 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8572 225 2 5 ---- TOTAL ENERGY FOR 8572 -TH ITER= -78.604852550814 edel = -0.353508D-07 : SOLVER = SUBMAT + RMM3 KI= 30.043316484566 HA= 270.170850475902 XC= -23.849793416958 LO= -566.629045527470 NL= 17.371794509864 EW= 194.288024923282 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 8 Subroutines ( 8572) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03200 19.63 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02700 16.56 36 2 3 8 m_XC_cal_potential 0.02300 14.11 2 3 4 11 betar_dot_Psi 0.02200 13.50 10 4 5 10 modified_gram_schmidt 0.01900 11.66 2 5 6 16 evolve_WFs_in_subspace 0.01600 9.82 2 6 7 22 m_CD_softpart 0.00800 4.91 1 7 8 12 energy_eigen_values 0.00600 3.68 2 8 Total cputime of ( 8572 )-th iteration 0.16300 / 1860.275 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8573 225 2 6 ---- TOTAL ENERGY FOR 8573 -TH ITER= -78.604852559887 edel = -0.907295D-08 : SOLVER = SUBMAT + RMM3 KI= 30.043312235699 HA= 270.170717004669 XC= -23.849790731526 LO= -566.628910610815 NL= 17.371794618805 EW= 194.288024923282 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 8573) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03200 20.38 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02900 18.47 36 2 3 8 m_XC_cal_potential 0.02300 14.65 2 3 4 11 betar_dot_Psi 0.02200 14.01 10 4 5 16 evolve_WFs_in_subspace 0.01600 10.19 2 5 6 10 modified_gram_schmidt 0.01200 7.64 2 6 7 22 m_CD_softpart 0.00700 4.46 1 7 8 12 energy_eigen_values 0.00500 3.18 2 8 9 23 m_CD_hardpart 0.00100 0.64 1 9 Total cputime of ( 8573 )-th iteration 0.15700 / 1860.432 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8574 225 2 7 ---- TOTAL ENERGY FOR 8574 -TH ITER= -78.604852560172 edel = -0.285397D-09 : SOLVER = SUBMAT + RMM3 KI= 30.043314935998 HA= 270.170783785488 XC= -23.849791219253 LO= -566.628985786933 NL= 17.371800801246 EW= 194.288024923282 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.2854D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.968144912809D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 8574 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.325903 5.376906 12.046779 0.000002 0.000000 0.000968 0.000968 !forc 2 11 9.918745 1.792302 33.130079 -0.000002 0.000000 -0.000968 0.000968 !forc 3 2 8.445631 5.376906 10.626961 -0.000038 0.000000 0.000781 0.000782 !forc 4 12 5.799017 1.792302 34.549897 0.000038 0.000000 -0.000781 0.000782 !forc 5 3 3.831006 1.792302 9.298958 0.000003 0.000000 0.000751 0.000751 !forc 6 13 10.413642 5.376906 35.877900 -0.000003 0.000000 -0.000751 0.000751 !forc 7 4 10.524174 1.792302 9.127944 -0.000050 0.000000 0.000690 0.000691 !forc 8 14 3.720474 5.376906 36.048915 0.000050 0.000000 -0.000690 0.000691 !forc 9 5 0.064783 1.792302 6.861379 -0.000020 0.000000 0.000552 0.000552 !forc 10 15 -0.128449 5.376906 38.334056 0.000020 0.000000 -0.000552 0.000552 STRESS TENSOR KI 0.0042797851 -0.0000000000 0.0000092944 -0.0000000000 0.0043188916 0.0000000000 0.0000092944 0.0000000000 0.0043619043 STRESS TENSOR G1 -0.0004257281 0.0000000000 -0.0000045612 0.0000000000 -0.0004240683 -0.0000000000 -0.0000045612 -0.0000000000 -0.0004358069 STRESS TENSOR G2 0.0003017193 -0.0000000000 0.0000030238 -0.0000000000 0.0003016411 0.0000000000 0.0000030238 0.0000000000 0.0003077752 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014520263 0.0000000000 0.0000000000 0.0000000000 -0.0014520263 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014520263 STRESS TENSOR XC -0.0015760350 0.0000000000 -0.0000015374 0.0000000000 -0.0015744534 -0.0000000000 -0.0000015374 -0.0000000000 -0.0015800579 STRESS TENSOR LO -0.1176757370 0.0000000000 0.0010175502 0.0000000000 -0.1197169672 -0.0000000000 0.0010175502 -0.0000000000 0.1132409459 STRESS TENSOR HA 0.0567198906 -0.0000000000 -0.0003242613 -0.0000000000 0.0575690476 0.0000000000 -0.0003242613 0.0000000000 -0.0560135397 STRESS TENSOR NL 0.0052533225 -0.0000000000 -0.0000536162 -0.0000000000 0.0052606477 0.0000000000 -0.0000536162 0.0000000000 0.0052234492 STRESS TENSOR EW 0.0529875782 -0.0000000000 -0.0006477237 -0.0000000000 0.0541551490 0.0000000000 -0.0006477237 0.0000000000 -0.0652351400 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000111955 -0.0000000000 -0.0000002941 -0.0000000000 0.0000123153 -0.0000000000 -0.0000002941 -0.0000000000 -0.0000024384 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000111955 -0.0000000000 -0.0000002941 -0.0000000000 0.0000123153 -0.0000000000 -0.0000002941 -0.0000000000 -0.0000024384 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.32590270 5.37690556 12.04677923 0.3035215 0.7500000 0.2666733 !ion 2 8.44563082 5.37690556 10.62696146 0.5913077 0.7500000 0.2353766 !ion 3 3.83100560 1.79230185 9.29895829 0.2686628 0.2500000 0.2058604 !ion 4 10.52417382 1.79230185 9.12794385 0.7364286 0.2500000 0.2022687 !ion 5 0.06478276 1.79230185 6.86137898 0.0052032 0.2500000 0.1518179 !ion 6 7.02314396 1.79230185 6.18536007 0.4914534 0.2500000 0.1370601 !ion 7 -0.00046041 5.37690556 4.20040360 0.0003814 0.7500000 0.0929388 !ion 8 7.16912402 5.37690556 3.59851333 0.5014012 0.7500000 0.0798273 !ion 9 3.39004856 5.37690556 1.30162902 0.2370572 0.7500000 0.0288974 !ion 10 10.93122336 5.37690556 1.28756947 0.7641052 0.7500000 0.0288030 !ion 11 9.91874472 1.79230185 33.13007946 0.6964785 0.2500000 0.7333267 !ion 12 5.79901660 1.79230185 34.54989723 0.4086923 0.2500000 0.7646234 !ion 13 10.41364182 5.37690556 35.87790040 0.7313372 0.7500000 0.7941396 !ion 14 3.72047360 5.37690556 36.04891484 0.2635714 0.7500000 0.7977313 !ion 15 -0.12844912 5.37690556 38.33405595 -0.0052032 0.7500000 0.8481821 !ion 16 7.22150346 5.37690556 38.99149862 0.5085466 0.7500000 0.8629399 !ion 17 -0.06320595 1.79230185 40.99503132 -0.0003814 0.2500000 0.9070612 !ion 18 7.07552340 1.79230185 41.57834536 0.4985988 0.2500000 0.9201727 !ion 19 10.85459887 1.79230185 43.87522967 0.7629428 0.2500000 0.9711026 !ion 20 3.31342406 1.79230185 43.88928922 0.2358948 0.2500000 0.9711970 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05986348 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.009266 0.020553 0.027500 0.074817 0.086112 0.102493 ik = 2 0.033367 0.046514 0.053164 0.103290 0.104748 0.134068 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.03400 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 36 3 4 11 betar_dot_Psi 0.02400 10 4 5 26 m_Force_term_drv_of_flmt 0.01500 1 5 6 16 evolve_WFs_in_subspace 0.01400 2 6 7 10 modified_gram_schmidt 0.01200 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00500 2 9 10 28 m_Force_term_Elocal_and_Epc 0.00100 1 10 11 30 m_CD_wd_chgq 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303521 0.750000 0.266673 4.3259 5.3769 12.0468 1 1 1 !** 2 0.591308 0.750000 0.235377 8.4456 5.3769 10.6270 1 1 1 !** 3 0.268663 0.250000 0.205860 3.8310 1.7923 9.2990 1 1 1 !** 4 0.736429 0.250000 0.202269 10.5242 1.7923 9.1279 1 1 1 !** 5 0.005203 0.250000 0.151818 0.0648 1.7923 6.8614 1 1 1 !** 6 0.491453 0.250000 0.137060 7.0231 1.7923 6.1854 1 1 1 !** 7 0.000381 0.750000 0.092939 -0.0005 5.3769 4.2004 1 1 1 !** 8 0.501401 0.750000 0.079827 7.1691 5.3769 3.5985 1 1 1 !** 9 0.237057 0.750000 0.028897 3.3900 5.3769 1.3016 1 1 1 !** 10 0.764105 0.750000 0.028803 10.9312 5.3769 1.2876 1 1 1 !** 11 0.696479 0.250000 0.733327 9.9187 1.7923 33.1301 1 1 1 !** 12 0.408692 0.250000 0.764623 5.7990 1.7923 34.5499 1 1 1 !** 13 0.731337 0.750000 0.794140 10.4136 5.3769 35.8779 1 1 1 !** 14 0.263571 0.750000 0.797731 3.7205 5.3769 36.0489 1 1 1 !** 15 -0.005203 0.750000 0.848182 -0.1284 5.3769 38.3341 1 1 1 !** 16 0.508547 0.750000 0.862940 7.2215 5.3769 38.9915 1 1 1 !** 17 -0.000381 0.250000 0.907061 -0.0632 1.7923 40.9950 1 1 1 !** 18 0.498599 0.250000 0.920173 7.0755 1.7923 41.5783 1 1 1 !** 19 0.762943 0.250000 0.971103 10.8546 1.7923 43.8752 1 1 1 !** 20 0.235895 0.250000 0.971197 3.3134 1.7923 43.8893 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.3083137795 -0.0000000000 -0.0185762365 b_vector -0.0000000000 7.1692074118 -0.0000000000 c_vector -0.0636663572 0.0000000000 45.1954349275 -- stress tensor obtained from iteration_unit_cell 225 -- -0.0000111955 -0.0000000000 -0.0000002941 -0.0000000000 0.0000123153 -0.0000000000 -0.0000002941 -0.0000000000 -0.0000024384 -- current cps and pos -- 4.3259027029 5.3769055589 12.0467792301 0.3035214974 0.7500000000 0.2666733385 8.4456308200 5.3769055589 10.6269614612 0.5913077193 0.7500000000 0.2353765541 3.8310056001 1.7923018530 9.2989582942 0.2686628235 0.2500000000 0.2058603718 10.5241738236 1.7923018530 9.1279438487 0.7364286037 0.2500000000 0.2022687454 0.0647827617 1.7923018530 6.8613789772 0.0052031606 0.2500000000 0.1518178914 7.0231439620 1.7923018530 6.1853600665 0.4914534435 0.2500000000 0.1370600688 -0.0004604079 5.3769055589 4.2004036026 0.0003813635 0.7500000000 0.0929388265 7.1691240205 5.3769055589 3.5985133285 0.5014012442 0.7500000000 0.0798272543 3.3900485560 5.3769055589 1.3016290184 0.2370571685 0.7500000000 0.0288974462 10.9312233593 5.3769055589 1.2875694734 0.7641052125 0.7500000000 0.0288029903 9.9187447194 1.7923018530 33.1300794609 0.6964785026 0.2500000000 0.7333266615 5.7990166023 1.7923018530 34.5498972298 0.4086922807 0.2500000000 0.7646234459 10.4136418222 5.3769055589 35.8779003968 0.7313371765 0.7500000000 0.7941396282 3.7204735987 5.3769055589 36.0489148423 0.2635713963 0.7500000000 0.7977312546 -0.1284491189 5.3769055589 38.3340559503 -0.0052031606 0.7500000000 0.8481821086 7.2215034603 5.3769055589 38.9914986244 0.5085465565 0.7500000000 0.8629399312 -0.0632059493 1.7923018530 40.9950313248 -0.0003813635 0.2500000000 0.9070611735 7.0755234018 1.7923018530 41.5783453625 0.4985987558 0.2500000000 0.9201727457 10.8545988663 1.7923018530 43.8752296726 0.7629428315 0.2500000000 0.9711025538 3.3134240630 1.7923018530 43.8892892176 0.2358947875 0.2500000000 0.9711970097 -- max. stress : 0.0000123153 -- -- force acting on the unit cell -- a_vector -0.0001601834 -0.0000000000 -0.0000041622 b_vector 0.0000000000 0.0000882908 0.0000000000 c_vector -0.0000125774 0.0000000000 -0.0001101837 !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0004866981 -0.0000000000 0.0000850466 b_vector -0.0000000000 -0.0002046480 0.0000000000 c_vector 0.0002541473 -0.0000000000 -0.0095024171 max: 0.0095024171 -- new lattice -- a_vector 14.3088004776 -0.0000000000 -0.0184911899 b_vector -0.0000000000 7.1690027638 -0.0000000000 c_vector -0.0634122099 0.0000000000 45.1859325104 -- new cps and pos -- 4.3261182006 5.3767520729 12.0442710023 0.3035214974 0.7500000000 0.2666733385 8.4459784286 5.3767520729 10.6247751037 0.5913077193 0.7500000000 0.2353765541 3.8311886766 1.7922506910 9.2970249720 0.2686628235 0.2500000000 0.2058603718 10.5245836480 1.7922506910 9.1260844375 0.7364286037 0.2500000000 0.2022687454 0.0648238782 1.7922506910 6.8599367828 0.0052031606 0.2500000000 0.1518178914 7.0234179849 1.7922506910 6.1840994611 0.4914534435 0.2500000000 0.1370600688 -0.0004366021 5.3767520729 4.1995204916 0.0003813635 0.7500000000 0.0929388265 7.1693883394 5.3767520729 3.5977974191 0.5014012442 0.7500000000 0.0798272543 3.3901712754 5.3767520729 1.3013745837 0.2370571685 0.7500000000 0.0288974462 10.9316025680 5.3767520729 1.2873607599 0.7641052125 0.7500000000 0.0288029903 9.9192700671 1.7922506910 33.1231703182 0.6964785026 0.2500000000 0.7333266615 5.7994098390 1.7922506910 34.5426662168 0.4086922807 0.2500000000 0.7646234459 10.4141995910 5.3767520729 35.8704163485 0.7313371765 0.7500000000 0.7941396282 3.7208046196 5.3767520729 36.0413568831 0.2635713963 0.7500000000 0.7977312546 -0.1282360881 5.3767520729 38.3259957276 -0.0052031606 0.7500000000 0.8481821086 7.2219702828 5.3767520729 38.9833418595 0.5085465565 0.7500000000 0.8629399312 -0.0629756078 1.7922506910 40.9864120188 -0.0003813635 0.2500000000 0.9070611735 7.0759999282 1.7922506910 41.5696439014 0.4985987558 0.2500000000 0.9201727457 10.8552169922 1.7922506910 43.8660667368 0.7629428315 0.2500000000 0.9711025538 3.3137856996 1.7922506910 43.8800805606 0.2358947875 0.2500000000 0.9711970097 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4391 0.0000 0.0002 14.3088 -0.0000 -0.0634 0.0000 0.8764 0.0000 -0.0000 7.1690 0.0000 0.0006 -0.0000 0.1391 -0.0185 -0.0000 45.1859 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.30881 a2= 7.16900 a3= 45.18598 a.u. a = 90.00000 b = 90.15445 g = 90.00000 deg. axis angle 19.44696 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4391 0.0000 0.0002 14.3088 -0.0000 -0.0634 0.0000 0.8764 0.0000 -0.0000 7.1690 0.0000 0.0006 -0.0000 0.1391 -0.0185 -0.0000 45.1859 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.326118201 5.376752073 12.044271002 0.000000000 2 8.445978429 5.376752073 10.624775104 0.000000000 3 3.831188677 1.792250691 9.297024972 0.000000000 4 10.524583648 1.792250691 9.126084437 0.000000000 5 0.064823878 1.792250691 6.859936783 0.000000000 6 7.023417985 1.792250691 6.184099461 0.000000000 7 -0.000436602 5.376752073 4.199520492 0.000000000 8 7.169388339 5.376752073 3.597797419 0.000000000 9 3.390171275 5.376752073 1.301374584 0.000000000 10 10.931602568 5.376752073 1.287360760 0.000000000 11 9.919270067 1.792250691 33.123170318 0.000000000 12 5.799409839 1.792250691 34.542666217 0.000000000 13 10.414199591 5.376752073 35.870416349 0.000000000 14 3.720804620 5.376752073 36.041356883 0.000000000 15 -0.128236088 5.376752073 38.325995728 0.000000000 16 7.221970283 5.376752073 38.983341859 0.000000000 17 -0.062975608 1.792250691 40.986412019 0.000000000 18 7.075999928 1.792250691 41.569643901 0.000000000 19 10.855216992 1.792250691 43.866066737 0.000000000 20 3.313785700 1.792250691 43.880080561 0.000000000 === Symmetrized internal coordinates === 1 0.303521497 0.750000000 0.266673339 2 0.591307719 0.750000000 0.235376554 3 0.268662824 0.250000000 0.205860372 4 0.736428604 0.250000000 0.202268745 5 0.005203161 0.250000000 0.151817891 6 0.491453443 0.250000000 0.137060069 7 0.000381364 0.750000000 0.092938827 8 0.501401244 0.750000000 0.079827254 9 0.237057169 0.750000000 0.028897446 10 0.764105212 0.750000000 0.028802990 11 0.696478503 0.250000000 0.733326661 12 0.408692281 0.250000000 0.764623446 13 0.731337176 0.750000000 0.794139628 14 0.263571396 0.750000000 0.797731255 15 -0.005203161 0.750000000 0.848182109 16 0.508546557 0.750000000 0.862939931 17 -0.000381364 0.250000000 0.907061173 18 0.498598756 0.250000000 0.920172746 19 0.762942831 0.250000000 0.971102554 20 0.235894788 0.250000000 0.971197010 === Lattice parameters === a ,b ,c = 14.30881243 7.16900276 45.18597701 Bohr alpha,beta,gamma = 90.00000000 90.15444966 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 3.5845 0.0000 1.0000 0.0000 0.5000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 3.5845 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 58 KNXP,KNYP,KNZP = 19 10 58 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 58 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5039 40073 40073 !pwBS kgp_reduced = 40073 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40073 !kgp = 40073 !kgp_reduced = 40073 !|| ista_kngp, iend_kngp = 1, 2004, mp_kngp = 2004, kngp = 40073 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 780 n_rGpv = 19 10 58 mmdim = 38 20 116 !pwBS: g_list size = 38 20 116 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 193873408 179188672 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 131141312 131049920 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1097 -0.3287 0.0694 -0.2500 -0.3750 0.5000 0.5000 2 -0.1097 -0.1096 0.0694 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5029 5029 6213 !# JJT(=sum(iba)) = 10005 MEAN GRV = 3.99978263 !# pwbs kg_gamma = 0 ! iba( 1) = 4976, nbase( 4976, 1) = 6213 ! iba( 2) = 5029, nbase( 5029, 2) = 5679 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2004, mp_kgpm = 2004, kgpm = 40073 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4976 <> !|| ik = 2 iba( 2) = 5029 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002059896220 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2059896220D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40073 newldg = 13309 Ewald sum = 0.194223282075D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 14 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.85000 1 1 2 8 m_XC_cal_potential 0.08700 4 2 3 15 m_ES_Vnonlocal_W 0.03400 8 3 4 13 m_ES_WF_in_Rspace(1) 0.03300 42 4 5 11 betar_dot_Psi 0.02800 12 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 10 modified_gram_schmidt 0.01500 4 7 8 26 m_Force_term_drv_of_flmt 0.01500 1 8 9 16 evolve_WFs_in_subspace 0.01400 2 9 10 4 m_PP_local_part 0.01300 1 10 11 12 energy_eigen_values 0.01000 4 11 12 22 m_CD_softpart 0.00700 1 12 13 28 m_Force_term_Elocal_and_Epc 0.00100 1 13 14 30 m_CD_wd_chgq 0.00100 1 14 <> ---- iteration(total, unitcell, ionic, elelctronic) = 8575 226 1 1 ---- TOTAL ENERGY FOR 8575 -TH ITER= -50.064801860313 edel = 0.285401D+02 : SOLVER = SUBMAT + PKOSUGI KI= 50.803818337322 HA= 211.892950097686 XC= -22.036283794411 LO= -502.610561875821 NL= 17.662503771368 EW= 194.223282075193 PC= 0.000000000000 EN= -0.000510471650 PHYSICALLY CORRECT ENERGY = -50.064546624488 ### Warning(4202): Number of <> = 932, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 8575) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06300 24.23 6 1 2 17 decide_correction_vector 0.05500 21.15 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 16.92 54 3 4 20 prepare_Hloc_phi 0.04000 15.38 6 4 5 15 m_ES_Vnonlocal_W 0.03500 13.46 8 5 6 11 betar_dot_Psi 0.02400 9.23 10 6 7 8 m_XC_cal_potential 0.02400 9.23 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.77 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.62 6 9 10 22 m_CD_softpart 0.00800 3.08 1 10 Total cputime of ( 8575 )-th iteration 0.26000 / 1861.901 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8576 226 1 2 ---- TOTAL ENERGY FOR 8576 -TH ITER= -76.228231627705 edel = -0.261634D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.723477571230 HA= 287.030068698199 XC= -24.300621319098 LO= -586.601350287485 NL= 20.696911634255 EW= 194.223282075193 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 106, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8577 226 1 3 ---- TOTAL ENERGY FOR 8577 -TH ITER= -77.790431944450 edel = -0.156220D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.658772921464 HA= 286.113834879359 XC= -24.380234664128 LO= -585.023637335423 NL= 19.617550179085 EW= 194.223282075193 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8578 226 1 4 ---- TOTAL ENERGY FOR 8578 -TH ITER= -78.215382775769 edel = -0.424951D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.194931536953 HA= 283.504638564453 XC= -24.270224824039 LO= -581.760578427420 NL= 18.892568299092 EW= 194.223282075193 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8579 226 1 5 ---- TOTAL ENERGY FOR 8579 -TH ITER= -78.432648444134 edel = -0.217266D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.337480103640 HA= 280.245213644716 XC= -23.964230467264 LO= -576.929437254096 NL= 17.655043453677 EW= 194.223282075193 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8580 226 1 6 ---- TOTAL ENERGY FOR 8580 -TH ITER= -78.462443503030 edel = -0.297951D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.332956806564 HA= 279.555579883182 XC= -23.960135065443 LO= -576.221210742841 NL= 17.607083540315 EW= 194.223282075193 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8581 226 1 7 ---- TOTAL ENERGY FOR 8581 -TH ITER= -78.521561469469 edel = -0.591180D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.310819893100 HA= 277.396360210187 XC= -23.952509497867 LO= -573.992508511111 NL= 17.492994361029 EW= 194.223282075193 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8582 226 1 8 ---- TOTAL ENERGY FOR 8582 -TH ITER= -78.539420714386 edel = -0.178592D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.259515279795 HA= 276.609754866808 XC= -23.933663696249 LO= -573.144544650862 NL= 17.446235410928 EW= 194.223282075193 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 153, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8583 226 1 9 ---- TOTAL ENERGY FOR 8583 -TH ITER= -78.578960515867 edel = -0.395398D-01 : SOLVER = SUBMAT + RMM3 KI= 30.181758668401 HA= 274.098690829389 XC= -23.903660555637 LO= -570.605193394422 NL= 17.426161861210 EW= 194.223282075193 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1040, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 8583) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 20.75 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02700 16.98 36 2 3 8 m_XC_cal_potential 0.02500 15.72 2 3 4 11 betar_dot_Psi 0.02400 15.09 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.43 2 5 6 10 modified_gram_schmidt 0.01200 7.55 2 6 7 22 m_CD_softpart 0.00700 4.40 1 7 8 12 energy_eigen_values 0.00400 2.52 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 8583 )-th iteration 0.15900 / 1863.880 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8584 226 1 10 ---- TOTAL ENERGY FOR 8584 -TH ITER= -78.591166731108 edel = -0.122062D-01 : SOLVER = SUBMAT + RMM3 KI= 30.134524714362 HA= 272.727460209370 XC= -23.886499621601 LO= -569.195423538023 NL= 17.405489429591 EW= 194.223282075193 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 487, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8585 226 1 11 ---- TOTAL ENERGY FOR 8585 -TH ITER= -78.593797132448 edel = -0.263040D-02 : SOLVER = SUBMAT + RMM3 KI= 30.129674300669 HA= 272.727947205773 XC= -23.884161879099 LO= -569.193196794054 NL= 17.402657959070 EW= 194.223282075193 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2866, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8586 226 1 12 ---- TOTAL ENERGY FOR 8586 -TH ITER= -78.597016283381 edel = -0.321915D-02 : SOLVER = SUBMAT + RMM3 KI= 30.123132842454 HA= 271.926719613072 XC= -23.880959638018 LO= -568.393969047575 NL= 17.404777871493 EW= 194.223282075193 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3842, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8587 226 1 13 ---- TOTAL ENERGY FOR 8587 -TH ITER= -78.603510066247 edel = -0.649378D-02 : SOLVER = SUBMAT + RMM3 KI= 30.089153378592 HA= 270.676424300336 XC= -23.867048321143 LO= -567.121745389818 NL= 17.396423890594 EW= 194.223282075193 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4236, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8588 226 1 14 ---- TOTAL ENERGY FOR 8588 -TH ITER= -78.604226426120 edel = -0.716360D-03 : SOLVER = SUBMAT + RMM3 KI= 30.064306532037 HA= 269.987350023135 XC= -23.856715999816 LO= -566.405889223613 NL= 17.383440166944 EW= 194.223282075193 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2137, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8589 226 1 15 ---- TOTAL ENERGY FOR 8589 -TH ITER= -78.604677739157 edel = -0.451313D-03 : SOLVER = SUBMAT + RMM3 KI= 30.055724628048 HA= 270.271451768998 XC= -23.854233437549 LO= -566.675025116426 NL= 17.374122342578 EW= 194.223282075193 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1877, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8590 226 1 16 ---- TOTAL ENERGY FOR 8590 -TH ITER= -78.604715861769 edel = -0.381226D-04 : SOLVER = SUBMAT + RMM3 KI= 30.049090265573 HA= 270.237630558896 XC= -23.851897127077 LO= -566.634338458681 NL= 17.371516824327 EW= 194.223282075193 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8591 226 1 17 ---- TOTAL ENERGY FOR 8591 -TH ITER= -78.604762998860 edel = -0.471371D-04 : SOLVER = SUBMAT + RMM3 KI= 30.051339427021 HA= 270.291240754703 XC= -23.853170446225 LO= -566.692173275005 NL= 17.374718465453 EW= 194.223282075193 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8592 226 1 18 ---- TOTAL ENERGY FOR 8592 -TH ITER= -78.604800964995 edel = -0.379661D-04 : SOLVER = SUBMAT + RMM3 KI= 30.048573982951 HA= 270.229247295380 XC= -23.852099373515 LO= -566.627118638573 NL= 17.373313693570 EW= 194.223282075193 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 8592) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 18.86 8 1 2 10 modified_gram_schmidt 0.02700 15.43 2 2 3 13 m_ES_WF_in_Rspace(1) 0.02600 14.86 36 3 4 11 betar_dot_Psi 0.02600 14.86 10 4 5 8 m_XC_cal_potential 0.02300 13.14 2 5 6 16 evolve_WFs_in_subspace 0.01500 8.57 2 6 7 22 m_CD_softpart 0.00700 4.00 1 7 8 12 energy_eigen_values 0.00400 2.29 2 8 9 25 m_CD_mix_pulay 0.00200 1.14 1 9 10 23 m_CD_hardpart 0.00100 0.57 1 10 Total cputime of ( 8592 )-th iteration 0.17500 / 1865.319 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8593 226 1 19 ---- TOTAL ENERGY FOR 8593 -TH ITER= -78.604823653336 edel = -0.226883D-04 : SOLVER = SUBMAT + RMM3 KI= 30.047105557493 HA= 270.185168109082 XC= -23.851400300467 LO= -566.581942299536 NL= 17.372963204898 EW= 194.223282075193 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 8593) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03400 21.38 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02800 17.61 36 2 3 11 betar_dot_Psi 0.02400 15.09 10 3 4 8 m_XC_cal_potential 0.02300 14.47 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.43 2 5 6 10 modified_gram_schmidt 0.01100 6.92 2 6 7 22 m_CD_softpart 0.00700 4.40 1 7 8 12 energy_eigen_values 0.00500 3.14 2 8 9 25 m_CD_mix_pulay 0.00200 1.26 1 9 10 24 m_CD_convergence_check 0.00100 0.63 1 10 Total cputime of ( 8593 )-th iteration 0.15900 / 1865.478 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8594 226 1 20 ---- TOTAL ENERGY FOR 8594 -TH ITER= -78.604834693276 edel = -0.110399D-04 : SOLVER = SUBMAT + RMM3 KI= 30.045351311943 HA= 270.105782987831 XC= -23.850630633939 LO= -566.500641525425 NL= 17.372021091122 EW= 194.223282075193 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8595 226 1 21 ---- TOTAL ENERGY FOR 8595 -TH ITER= -78.604835973838 edel = -0.128056D-05 : SOLVER = SUBMAT + RMM3 KI= 30.045544343102 HA= 270.093488364855 XC= -23.850723556198 LO= -566.488640533529 NL= 17.372213332739 EW= 194.223282075193 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8596 226 1 22 ---- TOTAL ENERGY FOR 8596 -TH ITER= -78.604836538277 edel = -0.564438D-06 : SOLVER = SUBMAT + RMM3 KI= 30.045615965309 HA= 270.092679102589 XC= -23.850737159297 LO= -566.488033465424 NL= 17.372356943353 EW= 194.223282075193 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8597 226 1 23 ---- TOTAL ENERGY FOR 8597 -TH ITER= -78.604836969130 edel = -0.430853D-06 : SOLVER = SUBMAT + RMM3 KI= 30.045659045554 HA= 270.094613532761 XC= -23.850754543715 LO= -566.490042366999 NL= 17.372405288076 EW= 194.223282075193 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8598 226 1 24 ---- TOTAL ENERGY FOR 8598 -TH ITER= -78.604837544777 edel = -0.575647D-06 : SOLVER = SUBMAT + RMM3 KI= 30.045904389418 HA= 270.110246134175 XC= -23.850850187673 LO= -566.505941648168 NL= 17.372521692279 EW= 194.223282075193 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8599 226 1 25 ---- TOTAL ENERGY FOR 8599 -TH ITER= -78.604837660997 edel = -0.116220D-06 : SOLVER = SUBMAT + RMM3 KI= 30.045741102358 HA= 270.108305840393 XC= -23.850784928323 LO= -566.503767690107 NL= 17.372385939489 EW= 194.223282075193 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8600 226 1 26 ---- TOTAL ENERGY FOR 8600 -TH ITER= -78.604837704497 edel = -0.435009D-07 : SOLVER = SUBMAT + RMM3 KI= 30.045729792500 HA= 270.109769834927 XC= -23.850781422602 LO= -566.505204416921 NL= 17.372366432406 EW= 194.223282075193 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8601 226 1 27 ---- TOTAL ENERGY FOR 8601 -TH ITER= -78.604837731174 edel = -0.266763D-07 : SOLVER = SUBMAT + RMM3 KI= 30.045745609256 HA= 270.110459008590 XC= -23.850786059131 LO= -566.505935148747 NL= 17.372396783666 EW= 194.223282075193 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8602 226 1 28 ---- TOTAL ENERGY FOR 8602 -TH ITER= -78.604837743051 edel = -0.118771D-07 : SOLVER = SUBMAT + RMM3 KI= 30.045730998976 HA= 270.109192125028 XC= -23.850779594983 LO= -566.504660137853 NL= 17.372396790587 EW= 194.223282075193 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8603 226 1 29 ---- TOTAL ENERGY FOR 8603 -TH ITER= -78.604837774278 edel = -0.312272D-07 : SOLVER = SUBMAT + RMM3 KI= 30.045711576631 HA= 270.108252890581 XC= -23.850771498700 LO= -566.503700822046 NL= 17.372388004063 EW= 194.223282075193 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8604 226 1 30 ---- TOTAL ENERGY FOR 8604 -TH ITER= -78.604837784304 edel = -0.100256D-07 : SOLVER = SUBMAT + RMM3 KI= 30.045710373120 HA= 270.108237082287 XC= -23.850770985182 LO= -566.503684750873 NL= 17.372388421151 EW= 194.223282075193 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8605 226 1 31 ---- TOTAL ENERGY FOR 8605 -TH ITER= -78.604837789394 edel = -0.509067D-08 : SOLVER = SUBMAT + RMM3 KI= 30.045706382381 HA= 270.108035290203 XC= -23.850768733261 LO= -566.503480841034 NL= 17.372388037123 EW= 194.223282075193 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8606 226 1 32 ---- TOTAL ENERGY FOR 8606 -TH ITER= -78.604837791285 edel = -0.189011D-08 : SOLVER = SUBMAT + RMM3 KI= 30.045702335383 HA= 270.107794981365 XC= -23.850767360166 LO= -566.503236107551 NL= 17.372386284490 EW= 194.223282075193 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1890D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.100819802926D-02 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 8606 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.326118 5.376752 12.044271 0.000019 0.000000 0.001008 0.001008 !forc 2 11 9.919270 1.792251 33.123170 -0.000019 0.000000 -0.001008 0.001008 !forc 3 2 8.445978 5.376752 10.624775 -0.000057 0.000000 0.000809 0.000811 !forc 4 12 5.799410 1.792251 34.542666 0.000057 0.000000 -0.000809 0.000811 !forc 5 3 3.831189 1.792251 9.297025 -0.000013 0.000000 0.000755 0.000755 !forc 6 13 10.414200 5.376752 35.870416 0.000013 0.000000 -0.000755 0.000755 !forc 7 4 10.524584 1.792251 9.126084 -0.000034 0.000000 0.000717 0.000718 !forc 8 14 3.720805 5.376752 36.041357 0.000034 0.000000 -0.000717 0.000718 !forc 9 5 0.064824 1.792251 6.859937 -0.000019 0.000000 0.000578 0.000578 !forc 10 15 -0.128236 5.376752 38.325996 0.000019 0.000000 -0.000578 0.000578 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 40073 newldg = 13309 Ewald sum = 0.194027087051D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 8606) >> no id subroutine name time(sec) r(%) count no(2) 1 8 m_XC_cal_potential 0.03400 16.67 3 1 2 15 m_ES_Vnonlocal_W 0.03300 16.18 8 2 3 13 m_ES_WF_in_Rspace(1) 0.03200 15.69 42 3 4 11 betar_dot_Psi 0.02700 13.24 12 4 5 10 modified_gram_schmidt 0.01500 7.35 4 5 6 16 evolve_WFs_in_subspace 0.01500 7.35 2 6 7 26 m_Force_term_drv_of_flmt 0.01500 7.35 1 7 8 12 energy_eigen_values 0.01000 4.90 4 8 9 22 m_CD_softpart 0.00700 3.43 1 9 10 25 m_CD_mix_pulay 0.00100 0.49 1 10 Total cputime of ( 8606 )-th iteration 0.20400 / 1867.581 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8607 226 2 1 ---- TOTAL ENERGY FOR 8607 -TH ITER= -78.604862024929 edel = -0.242336D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.042430303845 HA= 269.914111652957 XC= -23.849418599550 LO= -566.110359532851 NL= 17.371287099965 EW= 194.027087050705 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 8607) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06200 23.85 6 1 2 17 decide_correction_vector 0.05600 21.54 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04100 15.77 54 3 4 20 prepare_Hloc_phi 0.04000 15.38 6 4 5 15 m_ES_Vnonlocal_W 0.03400 13.08 8 5 6 8 m_XC_cal_potential 0.02400 9.23 2 6 7 11 betar_dot_Psi 0.02200 8.46 10 7 8 16 evolve_WFs_in_subspace 0.01600 6.15 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.62 6 9 10 22 m_CD_softpart 0.00700 2.69 1 10 Total cputime of ( 8607 )-th iteration 0.26000 / 1867.841 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8608 226 2 2 ---- TOTAL ENERGY FOR 8608 -TH ITER= -78.604862079754 edel = -0.548248D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.042313802223 HA= 269.904753732568 XC= -23.849381272327 LO= -566.101055533182 NL= 17.371420140258 EW= 194.027087050705 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8609 226 2 3 ---- TOTAL ENERGY FOR 8609 -TH ITER= -78.604862171834 edel = -0.920794D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042372102958 HA= 269.906853570698 XC= -23.849406280801 LO= -566.103233186849 NL= 17.371464571455 EW= 194.027087050705 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 8609) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03200 20.38 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02700 17.20 36 2 3 11 betar_dot_Psi 0.02600 16.56 10 3 4 8 m_XC_cal_potential 0.02200 14.01 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.55 2 5 6 10 modified_gram_schmidt 0.01100 7.01 2 6 7 22 m_CD_softpart 0.00700 4.46 1 7 8 12 energy_eigen_values 0.00400 2.55 2 8 9 23 m_CD_hardpart 0.00100 0.64 1 9 Total cputime of ( 8609 )-th iteration 0.15700 / 1868.260 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8610 226 2 4 ---- TOTAL ENERGY FOR 8610 -TH ITER= -78.604862246482 edel = -0.746486D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042417238165 HA= 269.909410355979 XC= -23.849422011199 LO= -566.105841220465 NL= 17.371486340333 EW= 194.027087050705 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8611 226 2 5 ---- TOTAL ENERGY FOR 8611 -TH ITER= -78.604862298793 edel = -0.523110D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042495048547 HA= 269.914381040534 XC= -23.849451030806 LO= -566.110915071285 NL= 17.371540663511 EW= 194.027087050705 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8612 226 2 6 ---- TOTAL ENERGY FOR 8612 -TH ITER= -78.604862301028 edel = -0.223423D-08 : SOLVER = SUBMAT + RMM3 KI= 30.042492218961 HA= 269.914364755704 XC= -23.849448968573 LO= -566.110898945093 NL= 17.371541587268 EW= 194.027087050705 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8613 226 2 7 ---- TOTAL ENERGY FOR 8613 -TH ITER= -78.604862301308 edel = -0.280878D-09 : SOLVER = SUBMAT + RMM3 KI= 30.042495194341 HA= 269.914479048110 XC= -23.849449641603 LO= -566.111021684180 NL= 17.371547731318 EW= 194.027087050705 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.2809D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.951698473280D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 8613 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.326184 5.376752 12.047799 -0.000003 0.000000 0.000952 0.000952 !forc 2 11 9.919204 1.792251 33.119642 0.000003 0.000000 -0.000952 0.000952 !forc 3 2 8.445778 5.376752 10.627606 -0.000037 0.000000 0.000774 0.000775 !forc 4 12 5.799611 1.792251 34.539835 0.000037 0.000000 -0.000774 0.000775 !forc 5 3 3.831143 1.792251 9.299667 0.000006 0.000000 0.000744 0.000744 !forc 6 13 10.414246 5.376752 35.867774 -0.000006 0.000000 -0.000744 0.000744 !forc 7 4 10.524464 1.792251 9.128594 -0.000049 0.000000 0.000677 0.000679 !forc 8 14 3.720924 5.376752 36.038848 0.000049 0.000000 -0.000677 0.000679 !forc 9 5 0.064756 1.792251 6.861959 -0.000021 0.000000 0.000545 0.000546 !forc 10 15 -0.128168 5.376752 38.323974 0.000021 0.000000 -0.000545 0.000546 STRESS TENSOR KI 0.0042805095 -0.0000000000 0.0000092815 -0.0000000000 0.0043197946 0.0000000000 0.0000092815 0.0000000000 0.0043625777 STRESS TENSOR G1 -0.0004258198 0.0000000000 -0.0000045616 0.0000000000 -0.0004241610 0.0000000000 -0.0000045616 0.0000000000 -0.0004358920 STRESS TENSOR G2 0.0003017829 -0.0000000000 0.0000030241 -0.0000000000 0.0003017056 -0.0000000000 0.0000030241 -0.0000000000 0.0003078341 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014522990 0.0000000000 -0.0000000000 0.0000000000 -0.0014522990 0.0000000000 -0.0000000000 0.0000000000 -0.0014522990 STRESS TENSOR XC -0.0015763359 0.0000000000 -0.0000015374 0.0000000000 -0.0015747544 0.0000000000 -0.0000015374 0.0000000000 -0.0015803569 STRESS TENSOR LO -0.1175871950 0.0000000000 0.0010164175 0.0000000000 -0.1196295432 0.0000000000 0.0010164175 0.0000000000 0.1131512992 STRESS TENSOR HA 0.0566759181 -0.0000000000 -0.0003235772 -0.0000000000 0.0575255501 -0.0000000000 -0.0003235772 -0.0000000000 -0.0559693862 STRESS TENSOR NL 0.0052542991 -0.0000000000 -0.0000537399 -0.0000000000 0.0052616579 0.0000000000 -0.0000537399 0.0000000000 0.0052244290 STRESS TENSOR EW 0.0529414672 -0.0000000000 -0.0006471841 -0.0000000000 0.0541096187 -0.0000000000 -0.0006471841 -0.0000000000 -0.0651912111 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000113370 -0.0000000000 -0.0000003397 -0.0000000000 0.0000123237 0.0000000000 -0.0000003397 0.0000000000 -0.0000026482 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000113370 -0.0000000000 -0.0000003397 -0.0000000000 0.0000123237 0.0000000000 -0.0000003397 0.0000000000 -0.0000026482 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.32618393 5.37675207 12.04779908 0.3035264 0.7500000 0.2667514 !ion 2 8.44577755 5.37675207 10.62760647 0.5912940 0.7500000 0.2354392 !ion 3 3.83114256 1.79225069 9.29966727 0.2686599 0.2500000 0.2059188 !ion 4 10.52446433 1.79225069 9.12859379 0.7364205 0.2500000 0.2023243 !ion 5 0.06475597 1.79225069 6.86195854 0.0051986 0.2500000 0.1518626 !ion 6 7.02331397 1.79225069 6.18587258 0.4914463 0.2500000 0.1370993 !ion 7 -0.00048864 5.37675207 4.20069288 0.0003778 0.7500000 0.0929648 !ion 8 7.16938104 5.37675207 3.59872049 0.5014008 0.7500000 0.0798477 !ion 9 3.39015422 5.37675207 1.30183065 0.2370560 0.7500000 0.0289075 !ion 10 10.93159638 5.37675207 1.28774503 0.7641048 0.7500000 0.0288115 !ion 11 9.91920434 1.79225069 33.11964224 0.6964736 0.2500000 0.7332486 !ion 12 5.79961072 1.79225069 34.53983485 0.4087060 0.2500000 0.7645608 !ion 13 10.41424571 5.37675207 35.86777405 0.7313401 0.7500000 0.7940812 !ion 14 3.72092393 5.37675207 36.03884753 0.2635795 0.7500000 0.7976757 !ion 15 -0.12816818 5.37675207 38.32397397 -0.0051986 0.7500000 0.8481374 !ion 16 7.22207430 5.37675207 38.98156874 0.5085537 0.7500000 0.8629007 !ion 17 -0.06292357 1.79225069 40.98523963 -0.0003778 0.2500000 0.9070352 !ion 18 7.07600722 1.79225069 41.56872083 0.4985992 0.2500000 0.9201523 !ion 19 10.85523405 1.79225069 43.86561067 0.7629440 0.2500000 0.9710925 !ion 20 3.31379189 1.79225069 43.87969629 0.2358952 0.2500000 0.9711885 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05971463 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.009319 0.020597 0.027543 0.074868 0.086163 0.102539 ik = 2 0.033416 0.046556 0.053208 0.103345 0.104809 0.134153 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 10 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.03300 8 2 3 13 m_ES_WF_in_Rspace(1) 0.03100 36 3 4 11 betar_dot_Psi 0.02300 10 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01500 2 6 7 10 modified_gram_schmidt 0.01100 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00600 2 9 10 30 m_CD_wd_chgq 0.00100 1 10 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303526 0.750000 0.266751 4.3262 5.3768 12.0478 1 1 1 !** 2 0.591294 0.750000 0.235439 8.4458 5.3768 10.6276 1 1 1 !** 3 0.268660 0.250000 0.205919 3.8311 1.7923 9.2997 1 1 1 !** 4 0.736421 0.250000 0.202324 10.5245 1.7923 9.1286 1 1 1 !** 5 0.005199 0.250000 0.151863 0.0648 1.7923 6.8620 1 1 1 !** 6 0.491446 0.250000 0.137099 7.0233 1.7923 6.1859 1 1 1 !** 7 0.000378 0.750000 0.092965 -0.0005 5.3768 4.2007 1 1 1 !** 8 0.501401 0.750000 0.079848 7.1694 5.3768 3.5987 1 1 1 !** 9 0.237056 0.750000 0.028908 3.3902 5.3768 1.3018 1 1 1 !** 10 0.764105 0.750000 0.028811 10.9316 5.3768 1.2877 1 1 1 !** 11 0.696474 0.250000 0.733249 9.9192 1.7923 33.1196 1 1 1 !** 12 0.408706 0.250000 0.764561 5.7996 1.7923 34.5398 1 1 1 !** 13 0.731340 0.750000 0.794081 10.4142 5.3768 35.8678 1 1 1 !** 14 0.263579 0.750000 0.797676 3.7209 5.3768 36.0388 1 1 1 !** 15 -0.005199 0.750000 0.848137 -0.1282 5.3768 38.3240 1 1 1 !** 16 0.508554 0.750000 0.862901 7.2221 5.3768 38.9816 1 1 1 !** 17 -0.000378 0.250000 0.907035 -0.0629 1.7923 40.9852 1 1 1 !** 18 0.498599 0.250000 0.920152 7.0760 1.7923 41.5687 1 1 1 !** 19 0.762944 0.250000 0.971092 10.8552 1.7923 43.8656 1 1 1 !** 20 0.235895 0.250000 0.971189 3.3138 1.7923 43.8797 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.3088004776 -0.0000000000 -0.0184911899 b_vector -0.0000000000 7.1690027638 -0.0000000000 c_vector -0.0634122099 0.0000000000 45.1859325104 -- stress tensor obtained from iteration_unit_cell 226 -- -0.0000113370 -0.0000000000 -0.0000003397 -0.0000000000 0.0000123237 0.0000000000 -0.0000003397 0.0000000000 -0.0000026482 -- current cps and pos -- 4.3261839325 5.3767520729 12.0477990831 0.3035264372 0.7500000000 0.2667514197 8.4457775524 5.3767520729 10.6276064709 0.5912939583 0.7500000000 0.2354392088 3.8311425610 1.7922506910 9.2996672702 0.2686598598 0.2500000000 0.2059188467 10.5244643333 1.7922506910 9.1285937886 0.7364205112 0.2500000000 0.2023242760 0.0647559726 1.7922506910 6.8619585391 0.0051986131 0.2500000000 0.1518626326 7.0233139684 1.7922506910 6.1858725819 0.4914463480 0.2500000000 0.1370993065 -0.0004886387 5.3767520729 4.2006928787 0.0003778418 0.7500000000 0.0929647709 7.1693810438 5.3767520729 3.5987204881 0.5014008248 0.7500000000 0.0798476824 3.3901542162 5.3767520729 1.3018306482 0.2370560210 0.7500000000 0.0289075388 10.9315963753 5.3767520729 1.2877450294 0.7641048174 0.7500000000 0.0288114943 9.9192043351 1.7922506910 33.1196422374 0.6964735628 0.2500000000 0.7332485803 5.7996107152 1.7922506910 34.5398348496 0.4087060417 0.2500000000 0.7645607912 10.4142457066 5.3767520729 35.8677740503 0.7313401402 0.7500000000 0.7940811533 3.7209239344 5.3767520729 36.0388475319 0.2635794888 0.7500000000 0.7976757240 -0.1281681826 5.3767520729 38.3239739713 -0.0051986131 0.7500000000 0.8481373674 7.2220742992 5.3767520729 38.9815687386 0.5085536520 0.7500000000 0.8629006935 -0.0629235712 1.7922506910 40.9852396316 -0.0003778418 0.2500000000 0.9070352291 7.0760072238 1.7922506910 41.5687208325 0.4985991752 0.2500000000 0.9201523176 10.8552340515 1.7922506910 43.8656106723 0.7629439790 0.2500000000 0.9710924612 3.3137918923 1.7922506910 43.8796962911 0.2358951826 0.2500000000 0.9711885057 -- max. stress : 0.0000123237 -- -- force acting on the unit cell -- a_vector -0.0001622123 -0.0000000000 -0.0000048122 b_vector 0.0000000000 0.0000883488 0.0000000000 c_vector -0.0000146322 0.0000000000 -0.0001196385 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0005708070 -0.0000000000 0.0000936983 b_vector -0.0000000000 -0.0002456433 0.0000000000 c_vector 0.0002799141 0.0000000000 -0.0104189047 max: 0.0104189047 -- new lattice -- a_vector 14.3093712846 -0.0000000000 -0.0183974916 b_vector -0.0000000000 7.1687571205 -0.0000000000 c_vector -0.0631322958 0.0000000000 45.1755136057 -- new cps and pos -- 4.3264318550 5.3765678404 12.0450482654 0.3035264372 0.7500000000 0.2667514197 8.4461809699 5.3765678404 10.6252088554 0.5912939583 0.7500000000 0.2354392088 3.8313535535 1.7921892801 9.2975469944 0.2686598598 0.2500000000 0.2059188467 10.5249413207 1.7921892801 9.1265547926 0.7364205112 0.2500000000 0.2023242760 0.0648014485 1.7921892801 6.8603767839 0.0051986131 0.2500000000 0.1518626326 7.0236328655 1.7921892801 6.1844902049 0.4914463480 0.2500000000 0.1370993065 -0.0004624009 5.3765678404 4.1997243230 0.0003778418 0.7500000000 0.0929647709 7.1696895974 5.3765678404 3.5979355430 0.5014008248 0.7500000000 0.0798476824 3.3902976210 5.3765678404 1.3015516750 0.2370560210 0.7500000000 0.0289075388 10.9320405964 5.3765678404 1.2875164405 0.7641048174 0.7500000000 0.0288114943 9.9198071338 1.7921892801 33.1120678487 0.6964735628 0.2500000000 0.7332485803 5.8000580188 1.7921892801 34.5319072586 0.4087060417 0.2500000000 0.7645607912 10.4148854352 5.3765678404 35.8595691197 0.7313401402 0.7500000000 0.7940811533 3.7212976681 5.3765678404 36.0305613215 0.2635794888 0.7500000000 0.7976757240 -0.1279337443 5.3765678404 38.3151368218 -0.0051986131 0.7500000000 0.8481373674 7.2226061233 5.3765678404 38.9726259091 0.5085536520 0.7500000000 0.8629006935 -0.0626698949 1.7921892801 40.9757892826 -0.0003778418 0.2500000000 0.9070352291 7.0765493914 1.7921892801 41.5591805710 0.4985991752 0.2500000000 0.9201523176 10.8559413677 1.7921892801 43.8555644390 0.7629439790 0.2500000000 0.9710924612 3.3141983923 1.7921892801 43.8695996736 0.2358951826 0.2500000000 0.9711885057 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4391 0.0000 0.0002 14.3094 -0.0000 -0.0631 0.0000 0.8765 0.0000 -0.0000 7.1688 0.0000 0.0006 -0.0000 0.1391 -0.0184 -0.0000 45.1755 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.30938 a2= 7.16876 a3= 45.17556 a.u. a = 90.00000 b = 90.15374 g = 90.00000 deg. axis angle 19.45181 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4391 0.0000 0.0002 14.3094 -0.0000 -0.0631 0.0000 0.8765 0.0000 -0.0000 7.1688 0.0000 0.0006 -0.0000 0.1391 -0.0184 -0.0000 45.1755 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.326431855 5.376567840 12.045048265 0.000000000 2 8.446180970 5.376567840 10.625208855 0.000000000 3 3.831353554 1.792189280 9.297546994 0.000000000 4 10.524941321 1.792189280 9.126554793 0.000000000 5 0.064801449 1.792189280 6.860376784 0.000000000 6 7.023632865 1.792189280 6.184490205 0.000000000 7 -0.000462401 5.376567840 4.199724323 0.000000000 8 7.169689597 5.376567840 3.597935543 0.000000000 9 3.390297621 5.376567840 1.301551675 0.000000000 10 10.932040596 5.376567840 1.287516440 0.000000000 11 9.919807134 1.792189280 33.112067849 0.000000000 12 5.800058019 1.792189280 34.531907259 0.000000000 13 10.414885435 5.376567840 35.859569120 0.000000000 14 3.721297668 5.376567840 36.030561321 0.000000000 15 -0.127933744 5.376567840 38.315136822 0.000000000 16 7.222606123 5.376567840 38.972625909 0.000000000 17 -0.062669895 1.792189280 40.975789283 0.000000000 18 7.076549391 1.792189280 41.559180571 0.000000000 19 10.855941368 1.792189280 43.855564439 0.000000000 20 3.314198392 1.792189280 43.869599674 0.000000000 === Symmetrized internal coordinates === 1 0.303526437 0.750000000 0.266751420 2 0.591293958 0.750000000 0.235439209 3 0.268659860 0.250000000 0.205918847 4 0.736420511 0.250000000 0.202324276 5 0.005198613 0.250000000 0.151862633 6 0.491446348 0.250000000 0.137099306 7 0.000377842 0.750000000 0.092964771 8 0.501400825 0.750000000 0.079847682 9 0.237056021 0.750000000 0.028907539 10 0.764104817 0.750000000 0.028811494 11 0.696473563 0.250000000 0.733248580 12 0.408706042 0.250000000 0.764560791 13 0.731340140 0.750000000 0.794081153 14 0.263579489 0.750000000 0.797675724 15 -0.005198613 0.750000000 0.848137367 16 0.508553652 0.750000000 0.862900694 17 -0.000377842 0.250000000 0.907035229 18 0.498599175 0.250000000 0.920152318 19 0.762943979 0.250000000 0.971092461 20 0.235895183 0.250000000 0.971188506 === Lattice parameters === a ,b ,c = 14.30938311 7.16875712 45.17555772 Bohr alpha,beta,gamma = 90.00000000 90.15373506 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 3.5844 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 3.5844 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 -0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 58 KNXP,KNYP,KNZP = 19 10 58 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 58 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5037 40055 40055 !pwBS kgp_reduced = 40055 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40055 !kgp = 40055 !kgp_reduced = 40055 !|| ista_kngp, iend_kngp = 1, 2003, mp_kngp = 2003, kngp = 40055 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 780 n_rGpv = 19 10 58 mmdim = 38 20 116 !pwBS: g_list size = 38 20 116 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 186610240 201603520 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 145765376 145765568 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1097 -0.3287 0.0694 -0.2500 -0.3750 0.5000 0.5000 2 -0.1097 -0.1096 0.0694 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5028 5028 6209 !# JJT(=sum(iba)) = 10004 MEAN GRV = 3.99950966 !# pwbs kg_gamma = 0 ! iba( 1) = 4976, nbase( 4976, 1) = 6209 ! iba( 2) = 5028, nbase( 5028, 2) = 5679 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2003, mp_kgpm = 2003, kgpm = 40055 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4976 <> !|| ik = 2 iba( 2) = 5028 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002060359671 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2060359671D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40055 newldg = 13309 Ewald sum = 0.193956255045D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 14 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.85200 1 1 2 8 m_XC_cal_potential 0.08900 4 2 3 13 m_ES_WF_in_Rspace(1) 0.03600 42 3 4 15 m_ES_Vnonlocal_W 0.03300 8 4 5 11 betar_dot_Psi 0.02900 12 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 16 evolve_WFs_in_subspace 0.01500 2 8 9 10 modified_gram_schmidt 0.01300 4 9 10 4 m_PP_local_part 0.01300 1 10 11 12 energy_eigen_values 0.01200 4 11 12 22 m_CD_softpart 0.00700 1 12 13 6 m_IS_structure_factor 0.00100 1 13 14 30 m_CD_wd_chgq 0.00100 1 14 <> ---- iteration(total, unitcell, ionic, elelctronic) = 8614 227 1 1 ---- TOTAL ENERGY FOR 8614 -TH ITER= -48.190975519962 edel = 0.304139D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.554037494989 HA= 203.826894391875 XC= -21.883269936871 LO= -493.047933288883 NL= 17.403040773642 EW= 193.956255045287 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1023, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 8614) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.39 6 1 2 17 decide_correction_vector 0.05400 20.85 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04100 15.83 54 3 4 20 prepare_Hloc_phi 0.04100 15.83 6 4 5 15 m_ES_Vnonlocal_W 0.04100 15.83 8 5 6 11 betar_dot_Psi 0.03000 11.58 10 6 7 8 m_XC_cal_potential 0.02300 8.88 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.02 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.70 6 9 10 22 m_CD_softpart 0.00700 2.70 1 10 Total cputime of ( 8614 )-th iteration 0.25900 / 1870.206 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8615 227 1 2 ---- TOTAL ENERGY FOR 8615 -TH ITER= -75.826407434868 edel = -0.276354D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.809420879637 HA= 290.651053201220 XC= -24.239968768175 LO= -589.771212866661 NL= 20.768048262297 EW= 193.956255045287 PC= 0.000000000000 EN= -0.000003188472 PHYSICALLY CORRECT ENERGY = -75.826405840632 ### Warning(4202): Number of <> = 193, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 8615) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06700 24.36 6 1 2 17 decide_correction_vector 0.05800 21.09 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 16.00 54 3 4 15 m_ES_Vnonlocal_W 0.04200 15.27 8 4 5 20 prepare_Hloc_phi 0.04100 14.91 6 5 6 11 betar_dot_Psi 0.03000 10.91 10 6 7 8 m_XC_cal_potential 0.02300 8.36 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.09 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00900 3.27 6 9 10 22 m_CD_softpart 0.00800 2.91 1 10 Total cputime of ( 8615 )-th iteration 0.27500 / 1870.480 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8616 227 1 3 ---- TOTAL ENERGY FOR 8616 -TH ITER= -77.676582610297 edel = -0.185018D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.732021756308 HA= 287.331648718641 XC= -24.391484963451 LO= -585.978677575111 NL= 19.673654408029 EW= 193.956255045287 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 8616) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.14 6 1 2 17 decide_correction_vector 0.05700 21.76 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 16.79 54 3 4 15 m_ES_Vnonlocal_W 0.04100 15.65 8 4 5 20 prepare_Hloc_phi 0.04000 15.27 6 5 6 11 betar_dot_Psi 0.03200 12.21 10 6 7 8 m_XC_cal_potential 0.02400 9.16 2 7 8 16 evolve_WFs_in_subspace 0.01300 4.96 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.67 6 9 10 22 m_CD_softpart 0.00700 2.67 1 10 Total cputime of ( 8616 )-th iteration 0.26200 / 1870.742 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8617 227 1 4 ---- TOTAL ENERGY FOR 8617 -TH ITER= -78.188548635604 edel = -0.511966D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.243279881709 HA= 283.295001899460 XC= -24.284039930121 LO= -581.330552171765 NL= 18.931506639827 EW= 193.956255045287 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8618 227 1 5 ---- TOTAL ENERGY FOR 8618 -TH ITER= -78.440960431286 edel = -0.252412D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.340456109686 HA= 279.636781092555 XC= -23.963509651955 LO= -576.064919728839 NL= 17.653976701981 EW= 193.956255045287 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8619 227 1 6 ---- TOTAL ENERGY FOR 8619 -TH ITER= -78.463893979700 edel = -0.229335D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.325408850504 HA= 279.210324342200 XC= -23.956709850762 LO= -575.596304151796 NL= 17.597131784868 EW= 193.956255045287 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8620 227 1 7 ---- TOTAL ENERGY FOR 8620 -TH ITER= -78.516161801993 edel = -0.522678D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.314003676118 HA= 277.385253734498 XC= -23.953818723338 LO= -573.712932801255 NL= 17.495077266698 EW= 193.956255045287 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8621 227 1 8 ---- TOTAL ENERGY FOR 8621 -TH ITER= -78.535700565618 edel = -0.195388D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.249891820285 HA= 276.534655475993 XC= -23.930227502211 LO= -572.783421526615 NL= 17.437146121643 EW= 193.956255045287 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 417, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8622 227 1 9 ---- TOTAL ENERGY FOR 8622 -TH ITER= -78.583278812787 edel = -0.475782D-01 : SOLVER = SUBMAT + RMM3 KI= 30.160838707162 HA= 273.370311761189 XC= -23.896127958955 LO= -569.583804082017 NL= 17.409247714548 EW= 193.956255045287 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1254, (node 0) = 0 << CPU Time Consumption -- TOP 8 Subroutines ( 8622) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03900 24.68 8 1 2 11 betar_dot_Psi 0.03000 18.99 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02400 15.19 36 3 4 8 m_XC_cal_potential 0.02300 14.56 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.23 2 5 6 22 m_CD_softpart 0.00700 4.43 1 6 7 12 energy_eigen_values 0.00400 2.53 2 7 8 10 modified_gram_schmidt 0.00200 1.27 2 8 Total cputime of ( 8622 )-th iteration 0.15800 / 1872.203 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8623 227 1 10 ---- TOTAL ENERGY FOR 8623 -TH ITER= -78.594014516890 edel = -0.107357D-01 : SOLVER = SUBMAT + RMM3 KI= 30.114302605146 HA= 271.960911883232 XC= -23.879003817601 LO= -568.139108910282 NL= 17.392628677328 EW= 193.956255045287 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 8, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8624 227 1 11 ---- TOTAL ENERGY FOR 8624 -TH ITER= -78.590472694075 edel = 0.354182D-02 : SOLVER = SUBMAT + RMM3 KI= 30.149920634204 HA= 272.869380322913 XC= -23.891414788849 LO= -569.094737318720 NL= 17.420123411089 EW= 193.956255045287 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2204, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8625 227 1 12 ---- TOTAL ENERGY FOR 8625 -TH ITER= -78.594291822818 edel = -0.381913D-02 : SOLVER = SUBMAT + RMM3 KI= 30.139453203292 HA= 272.209942030975 XC= -23.886863061973 LO= -568.428526209523 NL= 17.415447169124 EW= 193.956255045287 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3408, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8626 227 1 13 ---- TOTAL ENERGY FOR 8626 -TH ITER= -78.602660764036 edel = -0.836894D-02 : SOLVER = SUBMAT + RMM3 KI= 30.100967073689 HA= 270.797384250611 XC= -23.871762994327 LO= -566.989603547752 NL= 17.404099408457 EW= 193.956255045287 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3967, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8627 227 1 14 ---- TOTAL ENERGY FOR 8627 -TH ITER= -78.604288960995 edel = -0.162820D-02 : SOLVER = SUBMAT + RMM3 KI= 30.070991631557 HA= 269.946288894422 XC= -23.859659271478 LO= -566.104503784101 NL= 17.386338523319 EW= 193.956255045287 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2879, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8628 227 1 15 ---- TOTAL ENERGY FOR 8628 -TH ITER= -78.604630275976 edel = -0.341315D-03 : SOLVER = SUBMAT + RMM3 KI= 30.044144099929 HA= 269.772495376964 XC= -23.849542727768 LO= -565.892039216268 NL= 17.364057145880 EW= 193.956255045287 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2465, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8629 227 1 16 ---- TOTAL ENERGY FOR 8629 -TH ITER= -78.604599233723 edel = 0.310423D-04 : SOLVER = SUBMAT + RMM3 KI= 30.040915257615 HA= 269.655973491747 XC= -23.848749074508 LO= -565.776421661317 NL= 17.367427707453 EW= 193.956255045287 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8630 227 1 17 ---- TOTAL ENERGY FOR 8630 -TH ITER= -78.604804080891 edel = -0.204847D-03 : SOLVER = SUBMAT + RMM3 KI= 30.048846224433 HA= 269.954197988824 XC= -23.852131268508 LO= -566.084451409342 NL= 17.372479338416 EW= 193.956255045287 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8631 227 1 18 ---- TOTAL ENERGY FOR 8631 -TH ITER= -78.604792346064 edel = 0.117348D-04 : SOLVER = SUBMAT + RMM3 KI= 30.048957158873 HA= 270.011749639652 XC= -23.852183446648 LO= -566.142670481752 NL= 17.373099738524 EW= 193.956255045287 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8632 227 1 19 ---- TOTAL ENERGY FOR 8632 -TH ITER= -78.604830476554 edel = -0.381305D-04 : SOLVER = SUBMAT + RMM3 KI= 30.047829620871 HA= 269.945080810551 XC= -23.851601421163 LO= -566.075889150003 NL= 17.373494617905 EW= 193.956255045287 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8633 227 1 20 ---- TOTAL ENERGY FOR 8633 -TH ITER= -78.604845749863 edel = -0.152733D-04 : SOLVER = SUBMAT + RMM3 KI= 30.046283795939 HA= 269.888469347580 XC= -23.850989052166 LO= -566.017448526067 NL= 17.372583639564 EW= 193.956255045287 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8634 227 1 21 ---- TOTAL ENERGY FOR 8634 -TH ITER= -78.604849937106 edel = -0.418724D-05 : SOLVER = SUBMAT + RMM3 KI= 30.044978090807 HA= 269.836816000317 XC= -23.850458404569 LO= -565.964409721039 NL= 17.371969052092 EW= 193.956255045287 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8635 227 1 22 ---- TOTAL ENERGY FOR 8635 -TH ITER= -78.604849286955 edel = 0.650150D-06 : SOLVER = SUBMAT + RMM3 KI= 30.044643459707 HA= 269.822072255734 XC= -23.850325972493 LO= -565.949396530906 NL= 17.371902455716 EW= 193.956255045287 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8636 227 1 23 ---- TOTAL ENERGY FOR 8636 -TH ITER= -78.604850360976 edel = -0.107402D-05 : SOLVER = SUBMAT + RMM3 KI= 30.044753551052 HA= 269.828474559062 XC= -23.850371614478 LO= -565.955880288577 NL= 17.371918386679 EW= 193.956255045287 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8637 227 1 24 ---- TOTAL ENERGY FOR 8637 -TH ITER= -78.604850832057 edel = -0.471081D-06 : SOLVER = SUBMAT + RMM3 KI= 30.044907836091 HA= 269.832260586429 XC= -23.850434038047 LO= -565.959877042195 NL= 17.372036780379 EW= 193.956255045287 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8638 227 1 25 ---- TOTAL ENERGY FOR 8638 -TH ITER= -78.604851136604 edel = -0.304547D-06 : SOLVER = SUBMAT + RMM3 KI= 30.044991439075 HA= 269.836292852636 XC= -23.850466422911 LO= -565.963997095056 NL= 17.372073044367 EW= 193.956255045287 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8639 227 1 26 ---- TOTAL ENERGY FOR 8639 -TH ITER= -78.604851370538 edel = -0.233934D-06 : SOLVER = SUBMAT + RMM3 KI= 30.045186296503 HA= 269.846748207575 XC= -23.850544355051 LO= -565.974665756110 NL= 17.372169191259 EW= 193.956255045287 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8640 227 1 27 ---- TOTAL ENERGY FOR 8640 -TH ITER= -78.604851398226 edel = -0.276878D-07 : SOLVER = SUBMAT + RMM3 KI= 30.045205578827 HA= 269.848268378044 XC= -23.850551142538 LO= -565.976195302175 NL= 17.372166044331 EW= 193.956255045287 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8641 227 1 28 ---- TOTAL ENERGY FOR 8641 -TH ITER= -78.604851420634 edel = -0.224082D-07 : SOLVER = SUBMAT + RMM3 KI= 30.045168477833 HA= 269.846973657173 XC= -23.850536165674 LO= -565.974865770849 NL= 17.372153335596 EW= 193.956255045287 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8642 227 1 29 ---- TOTAL ENERGY FOR 8642 -TH ITER= -78.604851437392 edel = -0.167581D-07 : SOLVER = SUBMAT + RMM3 KI= 30.045157136566 HA= 269.846782759620 XC= -23.850530819661 LO= -565.974666136104 NL= 17.372150576900 EW= 193.956255045287 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 8642) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 23.67 8 1 2 11 betar_dot_Psi 0.03000 17.75 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 16.57 36 3 4 8 m_XC_cal_potential 0.02300 13.61 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.28 2 5 6 10 modified_gram_schmidt 0.01200 7.10 2 6 7 22 m_CD_softpart 0.00700 4.14 1 7 8 12 energy_eigen_values 0.00600 3.55 2 8 9 23 m_CD_hardpart 0.00100 0.59 1 9 10 25 m_CD_mix_pulay 0.00100 0.59 1 10 Total cputime of ( 8642 )-th iteration 0.16900 / 1875.390 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8643 227 1 30 ---- TOTAL ENERGY FOR 8643 -TH ITER= -78.604851441766 edel = -0.437456D-08 : SOLVER = SUBMAT + RMM3 KI= 30.045146866050 HA= 269.846408376146 XC= -23.850527266113 LO= -565.974282553030 NL= 17.372148089894 EW= 193.956255045287 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 8643) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.16 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03000 18.87 36 2 3 11 betar_dot_Psi 0.03000 18.87 10 3 4 8 m_XC_cal_potential 0.02300 14.47 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.18 2 5 6 22 m_CD_softpart 0.00700 4.40 1 6 7 12 energy_eigen_values 0.00600 3.77 2 7 8 10 modified_gram_schmidt 0.00200 1.26 2 8 9 25 m_CD_mix_pulay 0.00200 1.26 1 9 10 23 m_CD_hardpart 0.00100 0.63 1 10 Total cputime of ( 8643 )-th iteration 0.15900 / 1875.549 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8644 227 1 31 ---- TOTAL ENERGY FOR 8644 -TH ITER= -78.604851444297 edel = -0.253007D-08 : SOLVER = SUBMAT + RMM3 KI= 30.045142218698 HA= 269.846169790810 XC= -23.850525146580 LO= -565.974040493440 NL= 17.372147140929 EW= 193.956255045287 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8645 227 1 32 ---- TOTAL ENERGY FOR 8645 -TH ITER= -78.604851445542 edel = -0.124551D-08 : SOLVER = SUBMAT + RMM3 KI= 30.045135717659 HA= 269.845838581936 XC= -23.850522541167 LO= -565.973703674833 NL= 17.372145425576 EW= 193.956255045287 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1246D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.997674747916D-03 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 8645 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.326432 5.376568 12.045048 0.000013 0.000000 0.000998 0.000998 !forc 2 11 9.919807 1.792189 33.112068 -0.000013 0.000000 -0.000998 0.000998 !forc 3 2 8.446181 5.376568 10.625209 -0.000054 0.000000 0.000806 0.000808 !forc 4 12 5.800058 1.792189 34.531907 0.000054 0.000000 -0.000806 0.000808 !forc 5 3 3.831354 1.792189 9.297547 -0.000015 0.000000 0.000751 0.000751 !forc 6 13 10.414885 5.376568 35.859569 0.000015 0.000000 -0.000751 0.000751 !forc 7 4 10.524941 1.792189 9.126555 -0.000031 0.000000 0.000707 0.000708 !forc 8 14 3.721298 5.376568 36.030561 0.000031 0.000000 -0.000707 0.000708 !forc 9 5 0.064801 1.792189 6.860377 -0.000018 0.000000 0.000575 0.000576 !forc 10 15 -0.127934 5.376568 38.315137 0.000018 0.000000 -0.000575 0.000576 STRESS TENSOR KI 0.0042816063 0.0000000000 0.0000092866 0.0000000000 0.0043210718 0.0000000000 0.0000092866 0.0000000000 0.0043642598 STRESS TENSOR G1 -0.0004258952 -0.0000000000 -0.0000045595 -0.0000000000 -0.0004242307 -0.0000000000 -0.0000045595 -0.0000000000 -0.0004359930 STRESS TENSOR G2 0.0003018393 0.0000000000 0.0000030227 0.0000000000 0.0003017579 0.0000000000 0.0000030227 0.0000000000 0.0003079077 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014527040 0.0000000000 0.0000000000 0.0000000000 -0.0014527040 -0.0000000000 0.0000000000 -0.0000000000 -0.0014527040 STRESS TENSOR XC -0.0015767599 -0.0000000000 -0.0000015368 -0.0000000000 -0.0015751768 -0.0000000000 -0.0000015368 -0.0000000000 -0.0015807893 STRESS TENSOR LO -0.1175843576 0.0000000000 0.0010149048 0.0000000000 -0.1196286263 -0.0000000000 0.0010149048 -0.0000000000 0.1131491386 STRESS TENSOR HA 0.0566737975 -0.0000000000 -0.0003228264 -0.0000000000 0.0575239692 0.0000000000 -0.0003228264 0.0000000000 -0.0559674621 STRESS TENSOR NL 0.0052557194 -0.0000000000 -0.0000537842 -0.0000000000 0.0052632209 0.0000000000 -0.0000537842 0.0000000000 0.0052258000 STRESS TENSOR EW 0.0529387335 -0.0000000000 -0.0006463976 -0.0000000000 0.0541082400 0.0000000000 -0.0006463976 0.0000000000 -0.0651929655 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000112608 -0.0000000000 -0.0000003536 -0.0000000000 0.0000126987 -0.0000000000 -0.0000003536 -0.0000000000 -0.0000020186 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000112608 -0.0000000000 -0.0000003536 -0.0000000000 0.0000126987 -0.0000000000 -0.0000003536 -0.0000000000 -0.0000020186 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.32643185 5.37656784 12.04504827 0.3035264 0.7500000 0.2667514 !ion 2 8.44618097 5.37656784 10.62520886 0.5912940 0.7500000 0.2354392 !ion 3 3.83135355 1.79218928 9.29754699 0.2686599 0.2500000 0.2059188 !ion 4 10.52494132 1.79218928 9.12655479 0.7364205 0.2500000 0.2023243 !ion 5 0.06480145 1.79218928 6.86037678 0.0051986 0.2500000 0.1518626 !ion 6 7.02363287 1.79218928 6.18449020 0.4914463 0.2500000 0.1370993 !ion 7 -0.00046240 5.37656784 4.19972432 0.0003778 0.7500000 0.0929648 !ion 8 7.16968960 5.37656784 3.59793554 0.5014008 0.7500000 0.0798477 !ion 9 3.39029762 5.37656784 1.30155168 0.2370560 0.7500000 0.0289075 !ion 10 10.93204060 5.37656784 1.28751644 0.7641048 0.7500000 0.0288115 !ion 11 9.91980713 1.79218928 33.11206785 0.6964736 0.2500000 0.7332486 !ion 12 5.80005802 1.79218928 34.53190726 0.4087060 0.2500000 0.7645608 !ion 13 10.41488544 5.37656784 35.85956912 0.7313401 0.7500000 0.7940812 !ion 14 3.72129767 5.37656784 36.03056132 0.2635795 0.7500000 0.7976757 !ion 15 -0.12793374 5.37656784 38.31513682 -0.0051986 0.7500000 0.8481374 !ion 16 7.22260612 5.37656784 38.97262591 0.5085537 0.7500000 0.8629007 !ion 17 -0.06266989 1.79218928 40.97578928 -0.0003778 0.2500000 0.9070352 !ion 18 7.07654939 1.79218928 41.55918057 0.4985992 0.2500000 0.9201523 !ion 19 10.85594137 1.79218928 43.85556444 0.7629440 0.2500000 0.9710925 !ion 20 3.31419839 1.79218928 43.86959967 0.2358952 0.2500000 0.9711885 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05880132 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.009352 0.020662 0.027612 0.074915 0.086217 0.102599 ik = 2 0.033470 0.046631 0.053279 0.103405 0.104861 0.134224 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 13 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.03800 8 2 3 11 betar_dot_Psi 0.03300 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02700 36 4 5 26 m_Force_term_drv_of_flmt 0.01500 1 5 6 16 evolve_WFs_in_subspace 0.01300 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00400 2 8 9 10 modified_gram_schmidt 0.00300 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 23 m_CD_hardpart 0.00100 1 11 12 28 m_Force_term_Elocal_and_Epc 0.00100 1 12 13 30 m_CD_wd_chgq 0.00100 1 13 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303526 0.750000 0.266751 4.3264 5.3766 12.0450 1 1 1 !** 2 0.591294 0.750000 0.235439 8.4462 5.3766 10.6252 1 1 1 !** 3 0.268660 0.250000 0.205919 3.8314 1.7922 9.2975 1 1 1 !** 4 0.736421 0.250000 0.202324 10.5249 1.7922 9.1266 1 1 1 !** 5 0.005199 0.250000 0.151863 0.0648 1.7922 6.8604 1 1 1 !** 6 0.491446 0.250000 0.137099 7.0236 1.7922 6.1845 1 1 1 !** 7 0.000378 0.750000 0.092965 -0.0005 5.3766 4.1997 1 1 1 !** 8 0.501401 0.750000 0.079848 7.1697 5.3766 3.5979 1 1 1 !** 9 0.237056 0.750000 0.028908 3.3903 5.3766 1.3016 1 1 1 !** 10 0.764105 0.750000 0.028811 10.9320 5.3766 1.2875 1 1 1 !** 11 0.696474 0.250000 0.733249 9.9198 1.7922 33.1121 1 1 1 !** 12 0.408706 0.250000 0.764561 5.8001 1.7922 34.5319 1 1 1 !** 13 0.731340 0.750000 0.794081 10.4149 5.3766 35.8596 1 1 1 !** 14 0.263579 0.750000 0.797676 3.7213 5.3766 36.0306 1 1 1 !** 15 -0.005199 0.750000 0.848137 -0.1279 5.3766 38.3151 1 1 1 !** 16 0.508554 0.750000 0.862901 7.2226 5.3766 38.9726 1 1 1 !** 17 -0.000378 0.250000 0.907035 -0.0627 1.7922 40.9758 1 1 1 !** 18 0.498599 0.250000 0.920152 7.0765 1.7922 41.5592 1 1 1 !** 19 0.762944 0.250000 0.971092 10.8559 1.7922 43.8556 1 1 1 !** 20 0.235895 0.250000 0.971189 3.3142 1.7922 43.8696 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.3093712846 -0.0000000000 -0.0183974916 b_vector -0.0000000000 7.1687571205 -0.0000000000 c_vector -0.0631322958 0.0000000000 45.1755136057 -- stress tensor obtained from iteration_unit_cell 227 -- -0.0000112608 -0.0000000000 -0.0000003536 -0.0000000000 0.0000126987 -0.0000000000 -0.0000003536 -0.0000000000 -0.0000020186 -- current cps and pos -- 4.3264318550 5.3765678404 12.0450482654 0.3035264372 0.7500000000 0.2667514197 8.4461809699 5.3765678404 10.6252088554 0.5912939583 0.7500000000 0.2354392088 3.8313535535 1.7921892801 9.2975469944 0.2686598598 0.2500000000 0.2059188467 10.5249413207 1.7921892801 9.1265547926 0.7364205112 0.2500000000 0.2023242760 0.0648014485 1.7921892801 6.8603767839 0.0051986131 0.2500000000 0.1518626326 7.0236328655 1.7921892801 6.1844902049 0.4914463480 0.2500000000 0.1370993065 -0.0004624009 5.3765678404 4.1997243230 0.0003778418 0.7500000000 0.0929647709 7.1696895974 5.3765678404 3.5979355430 0.5014008248 0.7500000000 0.0798476824 3.3902976210 5.3765678404 1.3015516750 0.2370560210 0.7500000000 0.0289075388 10.9320405964 5.3765678404 1.2875164405 0.7641048174 0.7500000000 0.0288114943 9.9198071338 1.7921892801 33.1120678487 0.6964735628 0.2500000000 0.7332485803 5.8000580188 1.7921892801 34.5319072586 0.4087060417 0.2500000000 0.7645607912 10.4148854352 5.3765678404 35.8595691197 0.7313401402 0.7500000000 0.7940811533 3.7212976681 5.3765678404 36.0305613215 0.2635794888 0.7500000000 0.7976757240 -0.1279337443 5.3765678404 38.3151368218 -0.0051986131 0.7500000000 0.8481373674 7.2226061233 5.3765678404 38.9726259091 0.5085536520 0.7500000000 0.8629006935 -0.0626698949 1.7921892801 40.9757892826 -0.0003778418 0.2500000000 0.9070352291 7.0765493914 1.7921892801 41.5591805710 0.4985991752 0.2500000000 0.9201523176 10.8559413677 1.7921892801 43.8555644390 0.7629439790 0.2500000000 0.9710924612 3.3141983923 1.7921892801 43.8695996736 0.2358951826 0.2500000000 0.9711885057 -- max. stress : 0.0000126987 -- -- force acting on the unit cell -- a_vector -0.0001611278 -0.0000000000 -0.0000050223 b_vector 0.0000000000 0.0000910341 0.0000000000 c_vector -0.0000152620 0.0000000000 -0.0000911670 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0002487588 0.0000000000 0.0000648950 b_vector -0.0000000000 -0.0000804800 0.0000000000 c_vector 0.0001935730 0.0000000000 -0.0079497424 max: 0.0079497424 -- new lattice -- a_vector 14.3096200434 -0.0000000000 -0.0183325966 b_vector -0.0000000000 7.1686766405 -0.0000000000 c_vector -0.0629387228 0.0000000000 45.1675638633 -- new cps and pos -- 4.3265589957 5.3765074804 12.0429473577 0.3035264372 0.7500000000 0.2667514197 8.4463736342 5.3765074804 10.6233755464 0.5912939583 0.7500000000 0.2354392088 3.8314602454 1.7921691601 9.2959274273 0.2686598598 0.2500000000 0.2059188467 10.5251636763 1.7921691601 9.1249941568 0.7364205112 0.2500000000 0.2023242760 0.0648321382 1.7921691601 6.8591698525 0.0051986131 0.2500000000 0.1518626326 7.0237816558 1.7921691601 6.1834321932 0.4914463480 0.2500000000 0.1370993065 -0.0004443114 5.3765074804 4.1989853016 0.0003778418 0.7500000000 0.0929647709 7.1698297816 5.3765074804 3.5973333130 0.5014008248 0.7500000000 0.0798476824 3.3903621865 5.3765074804 1.3013372513 0.2370560210 0.7500000000 0.0289075388 10.9322362514 5.3765074804 1.2873369831 0.7641048174 0.7500000000 0.0288114943 9.9201223248 1.7921691601 33.1062839090 0.6964735628 0.2500000000 0.7332485803 5.8003076864 1.7921691601 34.5258557203 0.4087060417 0.2500000000 0.7645607912 10.4152210752 5.3765074804 35.8533038394 0.7313401402 0.7500000000 0.7940811533 3.7215176443 5.3765074804 36.0242371100 0.2635794888 0.7500000000 0.7976757240 -0.1277708610 5.3765074804 38.3083940108 -0.0051986131 0.7500000000 0.8481373674 7.2228996648 5.3765074804 38.9657990735 0.5085536520 0.7500000000 0.8629006935 -0.0624944114 1.7921691601 40.9685785617 -0.0003778418 0.2500000000 0.9070352291 7.0768515390 1.7921691601 41.5518979538 0.4985991752 0.2500000000 0.9201523176 10.8563191341 1.7921691601 43.8478940154 0.7629439790 0.2500000000 0.9710924612 3.3144450692 1.7921691601 43.8618942836 0.2358951826 0.2500000000 0.9711885057 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4391 0.0000 0.0002 14.3096 -0.0000 -0.0629 0.0000 0.8765 0.0000 -0.0000 7.1687 0.0000 0.0006 -0.0000 0.1391 -0.0183 -0.0000 45.1676 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.30963 a2= 7.16868 a3= 45.16761 a.u. a = 90.00000 b = 90.15324 g = 90.00000 deg. axis angle 19.45536 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4391 0.0000 0.0002 14.3096 -0.0000 -0.0629 0.0000 0.8765 0.0000 -0.0000 7.1687 0.0000 0.0006 -0.0000 0.1391 -0.0183 -0.0000 45.1676 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.326558996 5.376507480 12.042947358 0.000000000 2 8.446373634 5.376507480 10.623375546 0.000000000 3 3.831460245 1.792169160 9.295927427 0.000000000 4 10.525163676 1.792169160 9.124994157 0.000000000 5 0.064832138 1.792169160 6.859169852 0.000000000 6 7.023781656 1.792169160 6.183432193 0.000000000 7 -0.000444311 5.376507480 4.198985302 0.000000000 8 7.169829782 5.376507480 3.597333313 0.000000000 9 3.390362187 5.376507480 1.301337251 0.000000000 10 10.932236251 5.376507480 1.287336983 0.000000000 11 9.920122325 1.792169160 33.106283909 0.000000000 12 5.800307686 1.792169160 34.525855720 0.000000000 13 10.415221075 5.376507480 35.853303839 0.000000000 14 3.721517644 5.376507480 36.024237110 0.000000000 15 -0.127770861 5.376507480 38.308394011 0.000000000 16 7.222899665 5.376507480 38.965799074 0.000000000 17 -0.062494411 1.792169160 40.968578562 0.000000000 18 7.076851539 1.792169160 41.551897954 0.000000000 19 10.856319134 1.792169160 43.847894015 0.000000000 20 3.314445069 1.792169160 43.861894284 0.000000000 === Symmetrized internal coordinates === 1 0.303526437 0.750000000 0.266751420 2 0.591293958 0.750000000 0.235439209 3 0.268659860 0.250000000 0.205918847 4 0.736420511 0.250000000 0.202324276 5 0.005198613 0.250000000 0.151862633 6 0.491446348 0.250000000 0.137099306 7 0.000377842 0.750000000 0.092964771 8 0.501400825 0.750000000 0.079847682 9 0.237056021 0.750000000 0.028907539 10 0.764104817 0.750000000 0.028811494 11 0.696473563 0.250000000 0.733248580 12 0.408706042 0.250000000 0.764560791 13 0.731340140 0.750000000 0.794081153 14 0.263579489 0.750000000 0.797675724 15 -0.005198613 0.750000000 0.848137367 16 0.508553652 0.750000000 0.862900694 17 -0.000377842 0.250000000 0.907035229 18 0.498599175 0.250000000 0.920152318 19 0.762943979 0.250000000 0.971092461 20 0.235895183 0.250000000 0.971188506 === Lattice parameters === a ,b ,c = 14.30963179 7.16867664 45.16760771 Bohr alpha,beta,gamma = 90.00000000 90.15324248 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 3.5843 0.0000 1.0000 0.0000 0.5000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 3.5843 -0.0000 -1.0000 -0.0000 0.5000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 58 KNXP,KNYP,KNZP = 19 10 58 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 58 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5037 40055 40055 !pwBS kgp_reduced = 40055 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40055 !kgp = 40055 !kgp_reduced = 40055 !|| ista_kngp, iend_kngp = 1, 2003, mp_kngp = 2003, kngp = 40055 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 780 n_rGpv = 19 10 58 mmdim = 38 20 116 !pwBS: g_list size = 38 20 116 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 198458880 179384128 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 193873024 193873216 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1097 -0.3287 0.0694 -0.2500 -0.3750 0.5000 0.5000 2 -0.1097 -0.1096 0.0694 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5028 5028 6209 !# JJT(=sum(iba)) = 10004 MEAN GRV = 3.99973430 !# pwbs kg_gamma = 0 ! iba( 1) = 4976, nbase( 4976, 1) = 6209 ! iba( 2) = 5028, nbase( 5028, 2) = 5679 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2003, mp_kgpm = 2003, kgpm = 40055 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4976 <> !|| ik = 2 iba( 2) = 5028 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002060709593 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2060709593D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40055 newldg = 13309 Ewald sum = 0.193901667120D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 16 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.85300 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 11 betar_dot_Psi 0.03900 12 3 4 15 m_ES_Vnonlocal_W 0.03800 8 4 5 13 m_ES_WF_in_Rspace(1) 0.03200 42 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01500 1 7 8 4 m_PP_local_part 0.01400 1 8 9 16 evolve_WFs_in_subspace 0.01300 2 9 10 12 energy_eigen_values 0.01000 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00600 4 12 13 25 m_CD_mix_pulay 0.00100 1 13 14 23 m_CD_hardpart 0.00100 1 14 15 28 m_Force_term_Elocal_and_Epc 0.00100 1 15 16 30 m_CD_wd_chgq 0.00100 1 16 <> ---- iteration(total, unitcell, ionic, elelctronic) = 8646 228 1 1 ---- TOTAL ENERGY FOR 8646 -TH ITER= -48.221473039052 edel = 0.303834D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.672311270449 HA= 204.151502971711 XC= -21.900940925607 LO= -493.448300152671 NL= 17.402286676838 EW= 193.901667120227 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 853, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 8646) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.39 6 1 2 17 decide_correction_vector 0.05400 20.85 6 2 3 15 m_ES_Vnonlocal_W 0.04200 16.22 8 3 4 13 m_ES_WF_in_Rspace(1) 0.03900 15.06 54 4 5 20 prepare_Hloc_phi 0.03900 15.06 6 5 6 11 betar_dot_Psi 0.03000 11.58 10 6 7 8 m_XC_cal_potential 0.02400 9.27 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.02 2 8 9 22 m_CD_softpart 0.00800 3.09 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.70 6 10 Total cputime of ( 8646 )-th iteration 0.25900 / 1877.178 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8647 228 1 2 ---- TOTAL ENERGY FOR 8647 -TH ITER= -75.866035270381 edel = -0.276446D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.790828464449 HA= 290.073484969773 XC= -24.232903029055 LO= -589.149986746918 NL= 20.751451834137 EW= 193.901667120227 PC= 0.000000000000 EN= -0.000577882993 PHYSICALLY CORRECT ENERGY = -75.865746328884 ### Warning(4202): Number of <> = 161, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8648 228 1 3 ---- TOTAL ENERGY FOR 8648 -TH ITER= -77.634575321342 edel = -0.176854D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.735093319279 HA= 288.028950207521 XC= -24.390290471724 LO= -586.573346964687 NL= 19.663351468043 EW= 193.901667120227 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8649 228 1 4 ---- TOTAL ENERGY FOR 8649 -TH ITER= -78.170874006017 edel = -0.536299D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.250285579672 HA= 283.634059537799 XC= -24.283861867379 LO= -581.602109007095 NL= 18.929084630760 EW= 193.901667120227 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8650 228 1 5 ---- TOTAL ENERGY FOR 8650 -TH ITER= -78.446788662777 edel = -0.275915D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.352604747075 HA= 279.331158429959 XC= -23.967229842587 LO= -575.732065304487 NL= 17.667076187036 EW= 193.901667120227 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8651 228 1 6 ---- TOTAL ENERGY FOR 8651 -TH ITER= -78.472248675063 edel = -0.254600D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.330269408634 HA= 278.852502530856 XC= -23.958482358472 LO= -575.199998057438 NL= 17.601792681131 EW= 193.901667120227 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8652 228 1 7 ---- TOTAL ENERGY FOR 8652 -TH ITER= -78.510300108487 edel = -0.380514D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.310474549674 HA= 277.565331015318 XC= -23.952124804363 LO= -573.821059167621 NL= 17.485411178278 EW= 193.901667120227 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8653 228 1 8 ---- TOTAL ENERGY FOR 8653 -TH ITER= -78.530350768381 edel = -0.200507D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.255844832591 HA= 276.725533212189 XC= -23.932205501718 LO= -572.918577791161 NL= 17.437387359491 EW= 193.901667120227 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 437, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8654 228 1 9 ---- TOTAL ENERGY FOR 8654 -TH ITER= -78.591805864270 edel = -0.614551D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.137643839668 HA= 272.273879323422 XC= -23.888628597963 LO= -568.428026209202 NL= 17.411658659578 EW= 193.901667120227 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 983, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8655 228 1 10 ---- TOTAL ENERGY FOR 8655 -TH ITER= -78.596476670763 edel = -0.467081D-02 : SOLVER = SUBMAT + PKOSUGI KI= 30.122407450286 HA= 271.593226965427 XC= -23.883042471835 LO= -567.735613075181 NL= 17.404877340313 EW= 193.901667120227 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2232, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8656 228 1 11 ---- TOTAL ENERGY FOR 8656 -TH ITER= -78.597680516825 edel = -0.120385D-02 : SOLVER = SUBMAT + RMM3 KI= 30.123484074435 HA= 271.808157625026 XC= -23.881554324378 LO= -567.955000344809 NL= 17.405565332674 EW= 193.901667120227 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3101, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 8656) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.00 8 1 2 11 betar_dot_Psi 0.03100 19.37 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02600 16.25 36 3 4 8 m_XC_cal_potential 0.02400 15.00 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.12 2 5 6 22 m_CD_softpart 0.00700 4.38 1 6 7 12 energy_eigen_values 0.00500 3.12 2 7 8 10 modified_gram_schmidt 0.00200 1.25 2 8 9 25 m_CD_mix_pulay 0.00100 0.62 1 9 Total cputime of ( 8656 )-th iteration 0.16000 / 1879.677 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8657 228 1 12 ---- TOTAL ENERGY FOR 8657 -TH ITER= -78.601225765990 edel = -0.354525D-02 : SOLVER = SUBMAT + RMM3 KI= 30.100553254303 HA= 271.105173630074 XC= -23.872939478157 LO= -567.229540883310 NL= 17.393860590873 EW= 193.901667120227 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3649, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8658 228 1 13 ---- TOTAL ENERGY FOR 8658 -TH ITER= -78.603801943242 edel = -0.257618D-02 : SOLVER = SUBMAT + RMM3 KI= 30.090856599997 HA= 270.339968465331 XC= -23.867946682855 LO= -566.470007876432 NL= 17.401660430490 EW= 193.901667120227 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3986, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8659 228 1 14 ---- TOTAL ENERGY FOR 8659 -TH ITER= -78.604300200529 edel = -0.498257D-03 : SOLVER = SUBMAT + RMM3 KI= 30.074434922658 HA= 270.091864723335 XC= -23.861062092630 LO= -566.195861790787 NL= 17.384656916669 EW= 193.901667120227 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2088, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8660 228 1 15 ---- TOTAL ENERGY FOR 8660 -TH ITER= -78.604709842164 edel = -0.409642D-03 : SOLVER = SUBMAT + RMM3 KI= 30.059680839619 HA= 269.944333617786 XC= -23.855778019293 LO= -566.032995318584 NL= 17.378381918081 EW= 193.901667120227 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2017, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8661 228 1 16 ---- TOTAL ENERGY FOR 8661 -TH ITER= -78.604727272982 edel = -0.174308D-04 : SOLVER = SUBMAT + RMM3 KI= 30.046792726494 HA= 269.669033567468 XC= -23.851064628941 LO= -565.741843942985 NL= 17.370687884755 EW= 193.901667120227 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 8661) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 23.81 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03000 17.86 36 2 3 11 betar_dot_Psi 0.03000 17.86 10 3 4 8 m_XC_cal_potential 0.02200 13.10 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.33 2 5 6 10 modified_gram_schmidt 0.01100 6.55 2 6 7 22 m_CD_softpart 0.00700 4.17 1 7 8 12 energy_eigen_values 0.00600 3.57 2 8 9 25 m_CD_mix_pulay 0.00100 0.60 1 9 Total cputime of ( 8661 )-th iteration 0.16800 / 1880.487 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8662 228 1 17 ---- TOTAL ENERGY FOR 8662 -TH ITER= -78.604783685361 edel = -0.564124D-04 : SOLVER = SUBMAT + RMM3 KI= 30.050911469255 HA= 269.973596175370 XC= -23.852910185918 LO= -566.050423806846 NL= 17.372375542550 EW= 193.901667120227 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 8662) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 24.84 8 1 2 11 betar_dot_Psi 0.03100 19.25 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 17.39 36 3 4 8 m_XC_cal_potential 0.02400 14.91 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.07 2 5 6 22 m_CD_softpart 0.00700 4.35 1 6 7 12 energy_eigen_values 0.00500 3.11 2 7 8 10 modified_gram_schmidt 0.00300 1.86 2 8 9 25 m_CD_mix_pulay 0.00100 0.62 1 9 Total cputime of ( 8662 )-th iteration 0.16100 / 1880.647 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8663 228 1 18 ---- TOTAL ENERGY FOR 8663 -TH ITER= -78.604820704527 edel = -0.370192D-04 : SOLVER = SUBMAT + RMM3 KI= 30.048396588110 HA= 269.909318422161 XC= -23.851921909752 LO= -565.984196797944 NL= 17.371915872671 EW= 193.901667120227 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8664 228 1 19 ---- TOTAL ENERGY FOR 8664 -TH ITER= -78.604846371805 edel = -0.256673D-04 : SOLVER = SUBMAT + RMM3 KI= 30.047741473073 HA= 269.824291577895 XC= -23.851593671673 LO= -565.899535849508 NL= 17.372582978181 EW= 193.901667120227 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8665 228 1 20 ---- TOTAL ENERGY FOR 8665 -TH ITER= -78.604849416282 edel = -0.304448D-05 : SOLVER = SUBMAT + RMM3 KI= 30.046973967213 HA= 269.785758305348 XC= -23.851291749470 LO= -565.860215580787 NL= 17.372258521187 EW= 193.901667120227 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8666 228 1 21 ---- TOTAL ENERGY FOR 8666 -TH ITER= -78.604850005563 edel = -0.589281D-06 : SOLVER = SUBMAT + RMM3 KI= 30.047050768507 HA= 269.780088744507 XC= -23.851304198466 LO= -565.854872845886 NL= 17.372520405549 EW= 193.901667120227 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8667 228 1 22 ---- TOTAL ENERGY FOR 8667 -TH ITER= -78.604850190817 edel = -0.185254D-06 : SOLVER = SUBMAT + RMM3 KI= 30.046943800479 HA= 269.775179179866 XC= -23.851249486771 LO= -565.849867111014 NL= 17.372476306396 EW= 193.901667120227 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8668 228 1 23 ---- TOTAL ENERGY FOR 8668 -TH ITER= -78.604851045162 edel = -0.854346D-06 : SOLVER = SUBMAT + RMM3 KI= 30.047296350191 HA= 269.792260153518 XC= -23.851391767892 LO= -565.867291962378 NL= 17.372609061172 EW= 193.901667120227 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8669 228 1 24 ---- TOTAL ENERGY FOR 8669 -TH ITER= -78.604851134419 edel = -0.892566D-07 : SOLVER = SUBMAT + RMM3 KI= 30.047345787977 HA= 269.796730770526 XC= -23.851409320478 LO= -565.871773781621 NL= 17.372588288951 EW= 193.901667120227 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8670 228 1 25 ---- TOTAL ENERGY FOR 8670 -TH ITER= -78.604851225145 edel = -0.907263D-07 : SOLVER = SUBMAT + RMM3 KI= 30.047130233079 HA= 269.789920173147 XC= -23.851327064883 LO= -565.864712049878 NL= 17.372470363164 EW= 193.901667120227 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8671 228 1 26 ---- TOTAL ENERGY FOR 8671 -TH ITER= -78.604851283607 edel = -0.584614D-07 : SOLVER = SUBMAT + RMM3 KI= 30.047153422959 HA= 269.792941416960 XC= -23.851336490980 LO= -565.867778887261 NL= 17.372502134488 EW= 193.901667120227 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8672 228 1 27 ---- TOTAL ENERGY FOR 8672 -TH ITER= -78.604851295670 edel = -0.120632D-07 : SOLVER = SUBMAT + RMM3 KI= 30.047180670592 HA= 269.794018453589 XC= -23.851346405654 LO= -565.868896345953 NL= 17.372525211531 EW= 193.901667120227 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8673 228 1 28 ---- TOTAL ENERGY FOR 8673 -TH ITER= -78.604851301547 edel = -0.587755D-08 : SOLVER = SUBMAT + RMM3 KI= 30.047173132610 HA= 269.793933922298 XC= -23.851343078232 LO= -565.868805315066 NL= 17.372522916616 EW= 193.901667120227 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8674 228 1 29 ---- TOTAL ENERGY FOR 8674 -TH ITER= -78.604851307201 edel = -0.565339D-08 : SOLVER = SUBMAT + RMM3 KI= 30.047173379576 HA= 269.793638942608 XC= -23.851343025543 LO= -565.868520042213 NL= 17.372532318144 EW= 193.901667120227 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8675 228 1 30 ---- TOTAL ENERGY FOR 8675 -TH ITER= -78.604851309641 edel = -0.243988D-08 : SOLVER = SUBMAT + RMM3 KI= 30.047163716618 HA= 269.793282274404 XC= -23.851339069531 LO= -565.868151371887 NL= 17.372526020529 EW= 193.901667120227 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8676 228 1 31 ---- TOTAL ENERGY FOR 8676 -TH ITER= -78.604851310635 edel = -0.993779D-09 : SOLVER = SUBMAT + RMM3 KI= 30.047152227694 HA= 269.792889776784 XC= -23.851334502380 LO= -565.867745882626 NL= 17.372519949666 EW= 193.901667120227 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.9938D-09 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 8676 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.326559 5.376507 12.042947 0.000024 0.000000 0.001032 0.001032 !forc 2 11 9.920122 1.792169 33.106284 -0.000024 0.000000 -0.001032 0.001032 !forc 3 2 8.446374 5.376507 10.623376 -0.000060 0.000000 0.000828 0.000831 !forc 4 12 5.800308 1.792169 34.525856 0.000060 0.000000 -0.000828 0.000831 !forc 5 3 3.831460 1.792169 9.295927 -0.000032 0.000000 0.000760 0.000761 !forc 6 13 10.415221 5.376507 35.853304 0.000032 0.000000 -0.000760 0.000761 !forc 7 4 10.525164 1.792169 9.124994 -0.000021 0.000000 0.000733 0.000733 !forc 8 14 3.721518 5.376507 36.024237 0.000021 0.000000 -0.000733 0.000733 !forc 9 5 0.064832 1.792169 6.859170 -0.000017 0.000000 0.000593 0.000593 !forc 10 15 -0.127771 5.376507 38.308394 0.000017 0.000000 -0.000593 0.000593 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 40055 newldg = 13309 Ewald sum = 0.193702083076D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 8676) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 19.32 8 1 2 8 m_XC_cal_potential 0.03600 17.39 3 2 3 11 betar_dot_Psi 0.03600 17.39 12 3 4 13 m_ES_WF_in_Rspace(1) 0.03300 15.94 42 4 5 26 m_Force_term_drv_of_flmt 0.01600 7.73 1 5 6 16 evolve_WFs_in_subspace 0.01300 6.28 2 6 7 12 energy_eigen_values 0.01100 5.31 4 7 8 22 m_CD_softpart 0.00700 3.38 1 8 9 10 modified_gram_schmidt 0.00400 1.93 4 9 10 25 m_CD_mix_pulay 0.00100 0.48 1 10 Total cputime of ( 8676 )-th iteration 0.20700 / 1882.947 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8677 228 2 1 ---- TOTAL ENERGY FOR 8677 -TH ITER= -78.604876329541 edel = -0.250189D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.043776546597 HA= 269.595043743034 XC= -23.849943463484 LO= -565.467240901469 NL= 17.371404669864 EW= 193.702083075917 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 8677) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.31 6 1 2 17 decide_correction_vector 0.05700 21.92 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04000 15.38 54 3 4 15 m_ES_Vnonlocal_W 0.04000 15.38 8 4 5 20 prepare_Hloc_phi 0.03900 15.00 6 5 6 11 betar_dot_Psi 0.03100 11.92 10 6 7 8 m_XC_cal_potential 0.02300 8.85 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.00 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00800 3.08 6 9 10 22 m_CD_softpart 0.00800 3.08 1 10 Total cputime of ( 8677 )-th iteration 0.26000 / 1883.207 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8678 228 2 2 ---- TOTAL ENERGY FOR 8678 -TH ITER= -78.604876379830 edel = -0.502894D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.043662311289 HA= 269.586031057177 XC= -23.849906748971 LO= -565.458273302167 NL= 17.371527226924 EW= 193.702083075917 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8679 228 2 3 ---- TOTAL ENERGY FOR 8679 -TH ITER= -78.604876480186 edel = -0.100356D-06 : SOLVER = SUBMAT + RMM3 KI= 30.043721242971 HA= 269.588308173109 XC= -23.849931884656 LO= -565.460628348913 NL= 17.371571261384 EW= 193.702083075917 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 8679) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.00 8 1 2 11 betar_dot_Psi 0.03200 20.00 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 16.88 36 3 4 8 m_XC_cal_potential 0.02400 15.00 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.12 2 5 6 22 m_CD_softpart 0.00700 4.38 1 6 7 12 energy_eigen_values 0.00500 3.12 2 7 8 10 modified_gram_schmidt 0.00200 1.25 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 8679 )-th iteration 0.16000 / 1883.626 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8680 228 2 4 ---- TOTAL ENERGY FOR 8680 -TH ITER= -78.604876557368 edel = -0.771812D-07 : SOLVER = SUBMAT + RMM3 KI= 30.043769693590 HA= 269.590941558872 XC= -23.849949049790 LO= -565.463316472079 NL= 17.371594636122 EW= 193.702083075917 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8681 228 2 5 ---- TOTAL ENERGY FOR 8681 -TH ITER= -78.604876606464 edel = -0.490965D-07 : SOLVER = SUBMAT + RMM3 KI= 30.043849402071 HA= 269.595948049683 XC= -23.849978823427 LO= -565.468429554960 NL= 17.371651244251 EW= 193.702083075917 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8682 228 2 6 ---- TOTAL ENERGY FOR 8682 -TH ITER= -78.604876612134 edel = -0.566975D-08 : SOLVER = SUBMAT + RMM3 KI= 30.043847485188 HA= 269.595881448095 XC= -23.849977103223 LO= -565.468364090824 NL= 17.371652572713 EW= 193.702083075917 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8683 228 2 7 ---- TOTAL ENERGY FOR 8683 -TH ITER= -78.604876612425 edel = -0.291450D-09 : SOLVER = SUBMAT + RMM3 KI= 30.043851352946 HA= 269.596003907253 XC= -23.849978060062 LO= -565.468495842890 NL= 17.371658954410 EW= 193.702083075917 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.2915D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.969908359991D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 8683 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.326643 5.376507 12.046560 -0.000002 0.000000 0.000970 0.000970 !forc 2 11 9.920038 1.792169 33.102672 0.000002 0.000000 -0.000970 0.000970 !forc 3 2 8.446164 5.376507 10.626275 -0.000035 0.000000 0.000788 0.000789 !forc 4 12 5.800517 1.792169 34.522956 0.000035 0.000000 -0.000788 0.000789 !forc 5 3 3.831349 1.792169 9.298589 0.000001 0.000000 0.000754 0.000754 !forc 6 13 10.415332 5.376507 35.850642 -0.000001 0.000000 -0.000754 0.000754 !forc 7 4 10.525092 1.792169 9.127559 -0.000047 0.000000 0.000694 0.000695 !forc 8 14 3.721590 5.376507 36.021672 0.000047 0.000000 -0.000694 0.000695 !forc 9 5 0.064773 1.792169 6.861246 -0.000021 0.000000 0.000553 0.000554 !forc 10 15 -0.127712 5.376507 38.306318 0.000021 0.000000 -0.000553 0.000554 STRESS TENSOR KI 0.0042821623 0.0000000000 0.0000092830 0.0000000000 0.0043217460 0.0000000000 0.0000092830 0.0000000000 0.0043646773 STRESS TENSOR G1 -0.0004259762 -0.0000000000 -0.0000045614 -0.0000000000 -0.0004243156 -0.0000000000 -0.0000045614 -0.0000000000 -0.0004360664 STRESS TENSOR G2 0.0003018942 0.0000000000 0.0000030240 0.0000000000 0.0003018159 0.0000000000 0.0000030240 0.0000000000 0.0003079573 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014529101 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014529101 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014529101 STRESS TENSOR XC -0.0015769922 -0.0000000000 -0.0000015374 -0.0000000000 -0.0015754099 -0.0000000000 -0.0000015374 -0.0000000000 -0.0015810193 STRESS TENSOR LO -0.1174947795 0.0000000000 0.0010139324 0.0000000000 -0.1195390880 -0.0000000000 0.0010139324 -0.0000000000 0.1130579891 STRESS TENSOR HA 0.0566293368 -0.0000000000 -0.0003222834 -0.0000000000 0.0574797284 0.0000000000 -0.0003222834 0.0000000000 -0.0559227507 STRESS TENSOR NL 0.0052564862 -0.0000000000 -0.0000537997 -0.0000000000 0.0052639061 0.0000000000 -0.0000537997 0.0000000000 0.0052266544 STRESS TENSOR EW 0.0528924167 -0.0000000000 -0.0006459568 -0.0000000000 0.0540616893 0.0000000000 -0.0006459568 0.0000000000 -0.0651478471 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000113697 -0.0000000000 -0.0000003620 -0.0000000000 0.0000125719 -0.0000000000 -0.0000003620 -0.0000000000 -0.0000022962 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000113697 -0.0000000000 -0.0000003620 -0.0000000000 0.0000125719 -0.0000000000 -0.0000003620 -0.0000000000 -0.0000022962 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.32664286 5.37650748 12.04655967 0.3035326 0.7500000 0.2668314 !ion 2 8.44616403 5.37650748 10.62627503 0.5912796 0.7500000 0.2355034 !ion 3 3.83134903 1.79216916 9.29858900 0.2686523 0.2500000 0.2059778 !ion 4 10.52509151 1.79216916 9.12755895 0.7364157 0.2500000 0.2023811 !ion 5 0.06477298 1.79216916 6.86124597 0.0051947 0.2500000 0.1519086 !ion 6 7.02368332 1.79216916 6.18519015 0.4914396 0.2500000 0.1371382 !ion 7 -0.00051485 5.37650748 4.20015512 0.0003730 0.7500000 0.0929907 !ion 8 7.16981394 5.37650748 3.59821230 0.5013998 0.7500000 0.0798671 !ion 9 3.39036935 5.37650748 1.30180725 0.2370566 0.7500000 0.0289179 !ion 10 10.93223612 5.37650748 1.28775419 0.7641048 0.7500000 0.0288207 !ion 11 9.92003846 1.79216916 33.10267160 0.6964674 0.2500000 0.7331686 !ion 12 5.80051729 1.79216916 34.52295623 0.4087204 0.2500000 0.7644966 !ion 13 10.41533229 5.37650748 35.85064227 0.7313477 0.7500000 0.7940222 !ion 14 3.72158981 5.37650748 36.02167232 0.2635843 0.7500000 0.7976189 !ion 15 -0.12771170 5.37650748 38.30631789 -0.0051947 0.7500000 0.8480914 !ion 16 7.22299800 5.37650748 38.96404112 0.5085604 0.7500000 0.8628618 !ion 17 -0.06242387 1.79216916 40.96740875 -0.0003730 0.2500000 0.9070093 !ion 18 7.07686738 1.79216916 41.55101896 0.4986002 0.2500000 0.9201329 !ion 19 10.85631197 1.79216916 43.84742402 0.7629434 0.2500000 0.9710821 !ion 20 3.31444520 1.79216916 43.86147708 0.2358952 0.2500000 0.9711793 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05779344 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.009401 0.020696 0.027645 0.074963 0.086262 0.102638 ik = 2 0.033509 0.046662 0.053311 0.103452 0.104913 0.134221 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.04000 8 2 3 11 betar_dot_Psi 0.03000 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02700 36 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01400 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00400 2 8 9 10 modified_gram_schmidt 0.00400 2 9 10 28 m_Force_term_Elocal_and_Epc 0.00100 1 10 11 30 m_CD_wd_chgq 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303533 0.750000 0.266831 4.3266 5.3765 12.0466 1 1 1 !** 2 0.591280 0.750000 0.235503 8.4462 5.3765 10.6263 1 1 1 !** 3 0.268652 0.250000 0.205978 3.8313 1.7922 9.2986 1 1 1 !** 4 0.736416 0.250000 0.202381 10.5251 1.7922 9.1276 1 1 1 !** 5 0.005195 0.250000 0.151909 0.0648 1.7922 6.8612 1 1 1 !** 6 0.491440 0.250000 0.137138 7.0237 1.7922 6.1852 1 1 1 !** 7 0.000373 0.750000 0.092991 -0.0005 5.3765 4.2002 1 1 1 !** 8 0.501400 0.750000 0.079867 7.1698 5.3765 3.5982 1 1 1 !** 9 0.237057 0.750000 0.028918 3.3904 5.3765 1.3018 1 1 1 !** 10 0.764105 0.750000 0.028821 10.9322 5.3765 1.2878 1 1 1 !** 11 0.696467 0.250000 0.733169 9.9200 1.7922 33.1027 1 1 1 !** 12 0.408720 0.250000 0.764497 5.8005 1.7922 34.5230 1 1 1 !** 13 0.731348 0.750000 0.794022 10.4153 5.3765 35.8506 1 1 1 !** 14 0.263584 0.750000 0.797619 3.7216 5.3765 36.0217 1 1 1 !** 15 -0.005195 0.750000 0.848091 -0.1277 5.3765 38.3063 1 1 1 !** 16 0.508560 0.750000 0.862862 7.2230 5.3765 38.9640 1 1 1 !** 17 -0.000373 0.250000 0.907009 -0.0624 1.7922 40.9674 1 1 1 !** 18 0.498600 0.250000 0.920133 7.0769 1.7922 41.5510 1 1 1 !** 19 0.762943 0.250000 0.971082 10.8563 1.7922 43.8474 1 1 1 !** 20 0.235895 0.250000 0.971179 3.3144 1.7922 43.8615 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.3096200434 -0.0000000000 -0.0183325966 b_vector -0.0000000000 7.1686766405 -0.0000000000 c_vector -0.0629387228 0.0000000000 45.1675638633 -- stress tensor obtained from iteration_unit_cell 228 -- -0.0000113697 -0.0000000000 -0.0000003620 -0.0000000000 0.0000125719 -0.0000000000 -0.0000003620 -0.0000000000 -0.0000022962 -- current cps and pos -- 4.3266428643 5.3765074804 12.0465596663 0.3035326500 0.7500000000 0.2668313980 8.4461640261 5.3765074804 10.6262750333 0.5912795926 0.7500000000 0.2355033970 3.8313490281 1.7921691601 9.2985889975 0.2686523468 0.2500000000 0.2059777703 10.5250915058 1.7921691601 9.1275589478 0.7364157175 0.2500000000 0.2023810580 0.0647729819 1.7921691601 6.8612459718 0.0051946813 0.2500000000 0.1519085958 7.0236833190 1.7921691601 6.1851901479 0.4914396471 0.2500000000 0.1371382245 -0.0005148504 5.3765074804 4.2001551175 0.0003730262 0.7500000000 0.0929906685 7.1698139445 5.3765074804 3.5982123047 0.5013998037 0.7500000000 0.0798671426 3.3903693530 5.3765074804 1.3018072490 0.2370565676 0.7500000000 0.0289179446 10.9322361186 5.3765074804 1.2877541875 0.7641048487 0.7500000000 0.0288207311 9.9200384563 1.7921691601 33.1026716004 0.6964673500 0.2500000000 0.7331686020 5.8005172945 1.7921691601 34.5229562334 0.4087204074 0.2500000000 0.7644966030 10.4153322924 5.3765074804 35.8506422692 0.7313476532 0.7500000000 0.7940222297 3.7215898147 5.3765074804 36.0216723189 0.2635842825 0.7500000000 0.7976189420 -0.1277117048 5.3765074804 38.3063178915 -0.0051946813 0.7500000000 0.8480914042 7.2229980016 5.3765074804 38.9640411188 0.5085603529 0.7500000000 0.8628617755 -0.0624238724 1.7921691601 40.9674087458 -0.0003730262 0.2500000000 0.9070093315 7.0768673761 1.7921691601 41.5510189620 0.4986001963 0.2500000000 0.9201328574 10.8563119676 1.7921691601 43.8474240177 0.7629434324 0.2500000000 0.9710820554 3.3144452020 1.7921691601 43.8614770792 0.2358951513 0.2500000000 0.9711792689 -- max. stress : 0.0000125719 -- -- force acting on the unit cell -- a_vector -0.0001626894 -0.0000000000 -0.0000051375 b_vector 0.0000000000 0.0000901242 0.0000000000 c_vector -0.0000156334 0.0000000000 -0.0001036905 !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0003145412 0.0000000000 0.0000758130 b_vector -0.0000000000 -0.0001099779 0.0000000000 c_vector 0.0002261614 0.0000000000 -0.0091892395 max: 0.0091892395 -- new lattice -- a_vector 14.3099345846 -0.0000000000 -0.0182567836 b_vector -0.0000000000 7.1685666626 -0.0000000000 c_vector -0.0627125614 0.0000000000 45.1583746238 -- new cps and pos -- 4.3267986848 5.3764249969 12.0441307005 0.3035326500 0.7500000000 0.2668313980 8.4464032697 5.3764249969 10.6241557629 0.5912795926 0.7500000000 0.2355033970 3.8314801146 1.7921416656 9.2967165858 0.2686523468 0.2500000000 0.2059777703 10.5253689097 1.7921416656 9.1257550497 0.7364157175 0.2500000000 0.2023810580 0.0648089718 1.7921416656 6.8598504411 0.0051946813 0.2500000000 0.1519085958 7.0238689124 1.7921416656 6.1839672095 0.4914396471 0.2500000000 0.1371382245 -0.0004937022 5.3764249969 4.1993006323 0.0003730262 0.7500000000 0.0929906685 7.1699897183 5.3764249969 3.5975163990 0.5013998037 0.7500000000 0.0798671426 3.3904504572 5.3764249969 1.3015594871 0.2370565676 0.7500000000 0.0289179446 10.9324829792 5.3764249969 1.2875472760 0.7641048487 0.7500000000 0.0288207311 9.9204233385 1.7921416656 33.0959871398 0.6964673500 0.2500000000 0.7331686020 5.8008187536 1.7921416656 34.5159620774 0.4087204074 0.2500000000 0.7644966030 10.4157419087 5.3764249969 35.8434012545 0.7313476532 0.7500000000 0.7940222297 3.7218531135 5.3764249969 36.0143627906 0.2635842825 0.7500000000 0.7976189420 -0.1275215331 5.3764249969 38.2985241827 -0.0051946813 0.7500000000 0.8480914042 7.2233531109 5.3764249969 38.9561506308 0.5085603529 0.7500000000 0.8628617755 -0.0622188592 1.7921416656 40.9590739916 -0.0003730262 0.2500000000 0.9070093315 7.0772323050 1.7921416656 41.5426014412 0.4986001963 0.2500000000 0.9201328574 10.8567715661 1.7921416656 43.8385583532 0.7629434324 0.2500000000 0.9710820554 3.3147390441 1.7921416656 43.8525705642 0.2358951513 0.2500000000 0.9711792689 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4391 0.0000 0.0002 14.3099 -0.0000 -0.0627 0.0000 0.8765 0.0000 -0.0000 7.1686 0.0000 0.0006 -0.0000 0.1391 -0.0183 -0.0000 45.1584 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.30995 a2= 7.16857 a3= 45.15842 a.u. a = 90.00000 b = 90.15267 g = 90.00000 deg. axis angle 19.45948 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4391 0.0000 0.0002 14.3099 -0.0000 -0.0627 0.0000 0.8765 0.0000 -0.0000 7.1686 0.0000 0.0006 -0.0000 0.1391 -0.0183 -0.0000 45.1584 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.326798685 5.376424997 12.044130700 0.000000000 2 8.446403270 5.376424997 10.624155763 0.000000000 3 3.831480115 1.792141666 9.296716586 0.000000000 4 10.525368910 1.792141666 9.125755050 0.000000000 5 0.064808972 1.792141666 6.859850441 0.000000000 6 7.023868912 1.792141666 6.183967209 0.000000000 7 -0.000493702 5.376424997 4.199300632 0.000000000 8 7.169989718 5.376424997 3.597516399 0.000000000 9 3.390450457 5.376424997 1.301559487 0.000000000 10 10.932482979 5.376424997 1.287547276 0.000000000 11 9.920423338 1.792141666 33.095987140 0.000000000 12 5.800818754 1.792141666 34.515962077 0.000000000 13 10.415741909 5.376424997 35.843401254 0.000000000 14 3.721853114 5.376424997 36.014362791 0.000000000 15 -0.127521533 5.376424997 38.298524183 0.000000000 16 7.223353111 5.376424997 38.956150631 0.000000000 17 -0.062218859 1.792141666 40.959073992 0.000000000 18 7.077232305 1.792141666 41.542601441 0.000000000 19 10.856771566 1.792141666 43.838558353 0.000000000 20 3.314739044 1.792141666 43.852570564 0.000000000 === Symmetrized internal coordinates === 1 0.303532650 0.750000000 0.266831398 2 0.591279593 0.750000000 0.235503397 3 0.268652347 0.250000000 0.205977770 4 0.736415717 0.250000000 0.202381058 5 0.005194681 0.250000000 0.151908596 6 0.491439647 0.250000000 0.137138224 7 0.000373026 0.750000000 0.092990668 8 0.501399804 0.750000000 0.079867143 9 0.237056568 0.750000000 0.028917945 10 0.764104849 0.750000000 0.028820731 11 0.696467350 0.250000000 0.733168602 12 0.408720407 0.250000000 0.764496603 13 0.731347653 0.750000000 0.794022230 14 0.263584283 0.750000000 0.797618942 15 -0.005194681 0.750000000 0.848091404 16 0.508560353 0.750000000 0.862861776 17 -0.000373026 0.250000000 0.907009332 18 0.498600196 0.250000000 0.920132857 19 0.762943432 0.250000000 0.971082055 20 0.235895151 0.250000000 0.971179269 === Lattice parameters === a ,b ,c = 14.30994623 7.16856666 45.15841817 Bohr alpha,beta,gamma = 90.00000000 90.15266662 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 3.5843 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 3.5843 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 58 KNXP,KNYP,KNZP = 19 10 58 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 58 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5037 40051 40051 !pwBS kgp_reduced = 40051 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40051 !kgp = 40051 !kgp_reduced = 40051 !|| ista_kngp, iend_kngp = 1, 2003, mp_kngp = 2003, kngp = 40051 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 780 n_rGpv = 19 10 58 mmdim = 38 20 116 !pwBS: g_list size = 38 20 116 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 211336448 198449280 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 189483648 211332160 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1097 -0.3287 0.0694 -0.2500 -0.3750 0.5000 0.5000 2 -0.1097 -0.1096 0.0694 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5027 5027 6205 !# JJT(=sum(iba)) = 10001 MEAN GRV = 3.99972992 !# pwbs kg_gamma = 0 ! iba( 1) = 4974, nbase( 4974, 1) = 6205 ! iba( 2) = 5027, nbase( 5027, 2) = 5679 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2003, mp_kgpm = 2003, kgpm = 40051 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4974 <> !|| ik = 2 iba( 2) = 5027 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002061115213 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2061115213D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40051 newldg = 13309 Ewald sum = 0.193639158198D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 14 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.84600 1 1 2 8 m_XC_cal_potential 0.08900 4 2 3 15 m_ES_Vnonlocal_W 0.04000 8 3 4 11 betar_dot_Psi 0.03400 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03100 42 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 16 evolve_WFs_in_subspace 0.01400 2 8 9 4 m_PP_local_part 0.01300 1 9 10 12 energy_eigen_values 0.00900 4 10 11 10 modified_gram_schmidt 0.00700 4 11 12 22 m_CD_softpart 0.00700 1 12 13 28 m_Force_term_Elocal_and_Epc 0.00100 1 13 14 30 m_CD_wd_chgq 0.00100 1 14 <> ---- iteration(total, unitcell, ionic, elelctronic) = 8684 229 1 1 ---- TOTAL ENERGY FOR 8684 -TH ITER= -49.080814921178 edel = 0.295241D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.221616024118 HA= 205.326261745581 XC= -21.967844267924 LO= -495.168590154833 NL= 17.868583604069 EW= 193.639158198014 PC= 0.000000000000 EN= -0.000000070204 PHYSICALLY CORRECT ENERGY = -49.080814886076 ### Warning(4202): Number of <> = 754, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 8684) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06700 25.28 6 1 2 17 decide_correction_vector 0.05800 21.89 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 16.23 54 3 4 20 prepare_Hloc_phi 0.03900 14.72 6 4 5 15 m_ES_Vnonlocal_W 0.03600 13.58 8 5 6 11 betar_dot_Psi 0.02400 9.06 10 6 7 8 m_XC_cal_potential 0.02400 9.06 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.28 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01300 4.91 6 9 10 22 m_CD_softpart 0.00700 2.64 1 10 Total cputime of ( 8684 )-th iteration 0.26500 / 1885.585 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8685 229 1 2 ---- TOTAL ENERGY FOR 8685 -TH ITER= -75.812026687599 edel = -0.267312D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.770677984238 HA= 291.327685841180 XC= -24.260238453796 LO= -590.019067003173 NL= 20.729756745937 EW= 193.639158198014 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 30, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8686 229 1 3 ---- TOTAL ENERGY FOR 8686 -TH ITER= -77.745439471380 edel = -0.193341D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.713569362635 HA= 286.118559591171 XC= -24.389055695029 LO= -584.462591849850 NL= 19.634920921677 EW= 193.639158198014 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8687 229 1 4 ---- TOTAL ENERGY FOR 8687 -TH ITER= -78.214772648470 edel = -0.469333D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.226658940316 HA= 282.618526788713 XC= -24.277225591236 LO= -580.316494011540 NL= 18.894603027262 EW= 193.639158198014 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8688 229 1 5 ---- TOTAL ENERGY FOR 8688 -TH ITER= -78.435634656650 edel = -0.220862D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.346964236874 HA= 279.544261054165 XC= -23.965761125977 LO= -575.651264115448 NL= 17.651007095722 EW= 193.639158198014 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8689 229 1 6 ---- TOTAL ENERGY FOR 8689 -TH ITER= -78.463747125829 edel = -0.281125D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.328412051649 HA= 278.920853968099 XC= -23.957815326868 LO= -574.989648851020 NL= 17.595292834297 EW= 193.639158198014 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8690 229 1 7 ---- TOTAL ENERGY FOR 8690 -TH ITER= -78.519098914988 edel = -0.553518D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.323493322217 HA= 276.937871482409 XC= -23.957184345513 LO= -572.966661186768 NL= 17.504223614652 EW= 193.639158198014 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8691 229 1 8 ---- TOTAL ENERGY FOR 8691 -TH ITER= -78.536291350746 edel = -0.171924D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.266083752231 HA= 276.191455377125 XC= -23.936055865202 LO= -572.147029888635 NL= 17.450097075721 EW= 193.639158198014 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 339, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8692 229 1 9 ---- TOTAL ENERGY FOR 8692 -TH ITER= -78.580408961417 edel = -0.441176D-01 : SOLVER = SUBMAT + RMM3 KI= 30.171449378763 HA= 273.358488929508 XC= -23.899610015293 LO= -569.267115868081 NL= 17.417220415672 EW= 193.639158198014 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1186, (node 0) = 0 << CPU Time Consumption -- TOP 8 Subroutines ( 8692) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 21.02 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02700 17.20 36 2 3 11 betar_dot_Psi 0.02300 14.65 10 3 4 8 m_XC_cal_potential 0.02300 14.65 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.55 2 5 6 10 modified_gram_schmidt 0.01100 7.01 2 6 7 22 m_CD_softpart 0.00700 4.46 1 7 8 12 energy_eigen_values 0.00600 3.82 2 8 Total cputime of ( 8692 )-th iteration 0.15700 / 1887.561 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8693 229 1 10 ---- TOTAL ENERGY FOR 8693 -TH ITER= -78.591762456358 edel = -0.113535D-01 : SOLVER = SUBMAT + RMM3 KI= 30.122533099941 HA= 272.007956286305 XC= -23.881836631591 LO= -567.877474644411 NL= 17.397901235384 EW= 193.639158198014 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 195, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8694 229 1 11 ---- TOTAL ENERGY FOR 8694 -TH ITER= -78.591935823200 edel = -0.173367D-03 : SOLVER = SUBMAT + RMM3 KI= 30.137419806549 HA= 272.376540585308 XC= -23.887274156731 LO= -568.266304817252 NL= 17.408524560913 EW= 193.639158198014 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2591, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8695 229 1 12 ---- TOTAL ENERGY FOR 8695 -TH ITER= -78.592788525889 edel = -0.852703D-03 : SOLVER = SUBMAT + RMM3 KI= 30.145051365920 HA= 271.852827187740 XC= -23.889353350564 LO= -567.757804394720 NL= 17.417332467721 EW= 193.639158198014 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3252, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 8695) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03500 20.96 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03300 19.76 36 2 3 11 betar_dot_Psi 0.03100 18.56 10 3 4 8 m_XC_cal_potential 0.02300 13.77 2 4 5 16 evolve_WFs_in_subspace 0.01500 8.98 2 5 6 22 m_CD_softpart 0.00700 4.19 1 6 7 10 modified_gram_schmidt 0.00500 2.99 2 7 8 12 energy_eigen_values 0.00500 2.99 2 8 9 24 m_CD_convergence_check 0.00100 0.60 1 9 10 25 m_CD_mix_pulay 0.00100 0.60 1 10 Total cputime of ( 8695 )-th iteration 0.16700 / 1888.042 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8696 229 1 13 ---- TOTAL ENERGY FOR 8696 -TH ITER= -78.601921314524 edel = -0.913279D-02 : SOLVER = SUBMAT + RMM3 KI= 30.105231066327 HA= 270.588289514943 XC= -23.873586376539 LO= -566.463654954748 NL= 17.402641237478 EW= 193.639158198014 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4090, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 8696) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03200 20.25 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02800 17.72 36 2 3 8 m_XC_cal_potential 0.02400 15.19 2 3 4 11 betar_dot_Psi 0.02300 14.56 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.49 2 5 6 10 modified_gram_schmidt 0.01300 8.23 2 6 7 22 m_CD_softpart 0.00700 4.43 1 7 8 12 energy_eigen_values 0.00600 3.80 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 8696 )-th iteration 0.15800 / 1888.200 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8697 229 1 14 ---- TOTAL ENERGY FOR 8697 -TH ITER= -78.603984157109 edel = -0.206284D-02 : SOLVER = SUBMAT + RMM3 KI= 30.063525817349 HA= 269.385165695797 XC= -23.856407531851 LO= -565.217449859423 NL= 17.382023523005 EW= 193.639158198014 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3254, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8698 229 1 15 ---- TOTAL ENERGY FOR 8698 -TH ITER= -78.604610335413 edel = -0.626178D-03 : SOLVER = SUBMAT + RMM3 KI= 30.049327775943 HA= 269.384217187278 XC= -23.851675454064 LO= -565.193459597294 NL= 17.367821554708 EW= 193.639158198014 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2340, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8699 229 1 16 ---- TOTAL ENERGY FOR 8699 -TH ITER= -78.604677167186 edel = -0.668318D-04 : SOLVER = SUBMAT + RMM3 KI= 30.044076991697 HA= 269.407092500812 XC= -23.849825621663 LO= -565.213812121887 NL= 17.368632885841 EW= 193.639158198014 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8700 229 1 17 ---- TOTAL ENERGY FOR 8700 -TH ITER= -78.604794785729 edel = -0.117619D-03 : SOLVER = SUBMAT + RMM3 KI= 30.049475475235 HA= 269.641849477115 XC= -23.852462514160 LO= -565.455668428031 NL= 17.372853006098 EW= 193.639158198014 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8701 229 1 18 ---- TOTAL ENERGY FOR 8701 -TH ITER= -78.604793882540 edel = 0.903190D-06 : SOLVER = SUBMAT + RMM3 KI= 30.048911992102 HA= 269.670971526132 XC= -23.852230144927 LO= -565.484527657035 NL= 17.372922203174 EW= 193.639158198014 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 8701) >> no id subroutine name time(sec) r(%) count no(2) 1 8 m_XC_cal_potential 0.03600 21.05 2 1 2 15 m_ES_Vnonlocal_W 0.03300 19.30 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 16.96 36 3 4 11 betar_dot_Psi 0.02100 12.28 10 4 5 16 evolve_WFs_in_subspace 0.01500 8.77 2 5 6 10 modified_gram_schmidt 0.01300 7.60 2 6 7 22 m_CD_softpart 0.00700 4.09 1 7 8 12 energy_eigen_values 0.00600 3.51 2 8 9 23 m_CD_hardpart 0.00100 0.58 1 9 10 25 m_CD_mix_pulay 0.00100 0.58 1 10 Total cputime of ( 8701 )-th iteration 0.17100 / 1889.002 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8702 229 1 19 ---- TOTAL ENERGY FOR 8702 -TH ITER= -78.604811770425 edel = -0.178879D-04 : SOLVER = SUBMAT + RMM3 KI= 30.048452830874 HA= 269.645855394012 XC= -23.851928532859 LO= -565.459681615114 NL= 17.373331954647 EW= 193.639158198014 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 8702) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 20.89 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03000 18.99 36 2 3 8 m_XC_cal_potential 0.02400 15.19 2 3 4 11 betar_dot_Psi 0.02100 13.29 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.49 2 5 6 10 modified_gram_schmidt 0.01300 8.23 2 6 7 22 m_CD_softpart 0.00700 4.43 1 7 8 12 energy_eigen_values 0.00600 3.80 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 10 25 m_CD_mix_pulay 0.00100 0.63 1 10 Total cputime of ( 8702 )-th iteration 0.15800 / 1889.160 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8703 229 1 20 ---- TOTAL ENERGY FOR 8703 -TH ITER= -78.604832239218 edel = -0.204688D-04 : SOLVER = SUBMAT + RMM3 KI= 30.046794700526 HA= 269.572230557477 XC= -23.851205534052 LO= -565.384487953932 NL= 17.372677792748 EW= 193.639158198014 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 8703) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03200 19.63 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02800 17.18 36 2 3 8 m_XC_cal_potential 0.02800 17.18 2 3 4 11 betar_dot_Psi 0.02400 14.72 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.20 2 5 6 10 modified_gram_schmidt 0.01300 7.98 2 6 7 22 m_CD_softpart 0.00700 4.29 1 7 8 12 energy_eigen_values 0.00600 3.68 2 8 9 25 m_CD_mix_pulay 0.00200 1.23 1 9 Total cputime of ( 8703 )-th iteration 0.16300 / 1889.323 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8704 229 1 21 ---- TOTAL ENERGY FOR 8704 -TH ITER= -78.604835660040 edel = -0.342082D-05 : SOLVER = SUBMAT + RMM3 KI= 30.046258077633 HA= 269.540150816649 XC= -23.850998861490 LO= -565.351877680713 NL= 17.372473789868 EW= 193.639158198014 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 8704) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03400 21.52 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03000 18.99 36 2 3 8 m_XC_cal_potential 0.02400 15.19 2 3 4 11 betar_dot_Psi 0.02200 13.92 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.49 2 5 6 10 modified_gram_schmidt 0.01300 8.23 2 6 7 22 m_CD_softpart 0.00700 4.43 1 7 8 12 energy_eigen_values 0.00600 3.80 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 10 25 m_CD_mix_pulay 0.00100 0.63 1 10 Total cputime of ( 8704 )-th iteration 0.15800 / 1889.481 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8705 229 1 22 ---- TOTAL ENERGY FOR 8705 -TH ITER= -78.604835702811 edel = -0.427716D-07 : SOLVER = SUBMAT + RMM3 KI= 30.045785065438 HA= 269.520294211116 XC= -23.850796772546 LO= -565.331498101102 NL= 17.372221696269 EW= 193.639158198014 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8706 229 1 23 ---- TOTAL ENERGY FOR 8706 -TH ITER= -78.604836102512 edel = -0.399701D-06 : SOLVER = SUBMAT + RMM3 KI= 30.045846535833 HA= 269.521424636942 XC= -23.850829586935 LO= -565.332752967574 NL= 17.372317081208 EW= 193.639158198014 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8707 229 1 24 ---- TOTAL ENERGY FOR 8707 -TH ITER= -78.604836465839 edel = -0.363327D-06 : SOLVER = SUBMAT + RMM3 KI= 30.045913777524 HA= 269.525902252362 XC= -23.850855401338 LO= -565.337297028535 NL= 17.372341736132 EW= 193.639158198014 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8708 229 1 25 ---- TOTAL ENERGY FOR 8708 -TH ITER= -78.604836733303 edel = -0.267464D-06 : SOLVER = SUBMAT + RMM3 KI= 30.046051857810 HA= 269.534983000641 XC= -23.850912270369 LO= -565.346529579348 NL= 17.372412059948 EW= 193.639158198014 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8709 229 1 26 ---- TOTAL ENERGY FOR 8709 -TH ITER= -78.604836788296 edel = -0.549937D-07 : SOLVER = SUBMAT + RMM3 KI= 30.046072719639 HA= 269.536372197223 XC= -23.850917737596 LO= -565.347932344422 NL= 17.372410178845 EW= 193.639158198014 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8710 229 1 27 ---- TOTAL ENERGY FOR 8710 -TH ITER= -78.604836802764 edel = -0.144678D-07 : SOLVER = SUBMAT + RMM3 KI= 30.046005708577 HA= 269.533174825096 XC= -23.850891210147 LO= -565.344659066277 NL= 17.372374741972 EW= 193.639158198014 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8711 229 1 28 ---- TOTAL ENERGY FOR 8711 -TH ITER= -78.604836827480 edel = -0.247157D-07 : SOLVER = SUBMAT + RMM3 KI= 30.046051182857 HA= 269.535327993132 XC= -23.850908530892 LO= -565.346864488140 NL= 17.372398817548 EW= 193.639158198014 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 8711) >> no id subroutine name time(sec) r(%) count no(2) 1 13 m_ES_WF_in_Rspace(1) 0.03600 21.56 36 1 2 15 m_ES_Vnonlocal_W 0.03600 21.56 8 2 3 11 betar_dot_Psi 0.02600 15.57 10 3 4 8 m_XC_cal_potential 0.02400 14.37 2 4 5 16 evolve_WFs_in_subspace 0.01700 10.18 2 5 6 10 modified_gram_schmidt 0.00800 4.79 2 6 7 22 m_CD_softpart 0.00700 4.19 1 7 8 12 energy_eigen_values 0.00600 3.59 2 8 9 23 m_CD_hardpart 0.00100 0.60 1 9 10 25 m_CD_mix_pulay 0.00100 0.60 1 10 Total cputime of ( 8711 )-th iteration 0.16700 / 1890.597 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8712 229 1 29 ---- TOTAL ENERGY FOR 8712 -TH ITER= -78.604836837712 edel = -0.102324D-07 : SOLVER = SUBMAT + RMM3 KI= 30.046057550824 HA= 269.535681796220 XC= -23.850910329045 LO= -565.347223839093 NL= 17.372399785366 EW= 193.639158198014 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 8712) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 20.75 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03000 18.87 36 2 3 11 betar_dot_Psi 0.02400 15.09 10 3 4 8 m_XC_cal_potential 0.02400 15.09 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.43 2 5 6 10 modified_gram_schmidt 0.01200 7.55 2 6 7 22 m_CD_softpart 0.00700 4.40 1 7 8 12 energy_eigen_values 0.00500 3.14 2 8 9 25 m_CD_mix_pulay 0.00100 0.63 1 9 Total cputime of ( 8712 )-th iteration 0.15900 / 1890.756 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8713 229 1 30 ---- TOTAL ENERGY FOR 8713 -TH ITER= -78.604836847689 edel = -0.997673D-08 : SOLVER = SUBMAT + RMM3 KI= 30.046050847289 HA= 269.535497057083 XC= -23.850906909342 LO= -565.347030046396 NL= 17.372394005662 EW= 193.639158198014 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8714 229 1 31 ---- TOTAL ENERGY FOR 8714 -TH ITER= -78.604836850399 edel = -0.271015D-08 : SOLVER = SUBMAT + RMM3 KI= 30.046044985544 HA= 269.535038255597 XC= -23.850904233231 LO= -565.346567942853 NL= 17.372393886529 EW= 193.639158198014 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8715 229 1 32 ---- TOTAL ENERGY FOR 8715 -TH ITER= -78.604836851403 edel = -0.100341D-08 : SOLVER = SUBMAT + RMM3 KI= 30.046039751889 HA= 269.534831947605 XC= -23.850901677781 LO= -565.346353910473 NL= 17.372388839342 EW= 193.639158198014 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1003D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.101407484037D-02 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 8715 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.326799 5.376425 12.044131 0.000008 0.000000 0.001014 0.001014 !forc 2 11 9.920423 1.792142 33.095987 -0.000008 0.000000 -0.001014 0.001014 !forc 3 2 8.446403 5.376425 10.624156 -0.000043 0.000000 0.000815 0.000816 !forc 4 12 5.800819 1.792142 34.515962 0.000043 0.000000 -0.000815 0.000816 !forc 5 3 3.831480 1.792142 9.296717 -0.000022 0.000000 0.000767 0.000768 !forc 6 13 10.415742 5.376425 35.843401 0.000022 0.000000 -0.000767 0.000768 !forc 7 4 10.525369 1.792142 9.125755 -0.000036 0.000000 0.000725 0.000725 !forc 8 14 3.721853 5.376425 36.014363 0.000036 0.000000 -0.000725 0.000725 !forc 9 5 0.064809 1.792142 6.859850 -0.000020 0.000000 0.000578 0.000578 !forc 10 15 -0.127522 5.376425 38.298524 0.000020 0.000000 -0.000578 0.000578 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 40051 newldg = 13309 Ewald sum = 0.193441540488D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 8715) >> no id subroutine name time(sec) r(%) count no(2) 1 8 m_XC_cal_potential 0.03500 17.24 3 1 2 15 m_ES_Vnonlocal_W 0.03400 16.75 8 2 3 13 m_ES_WF_in_Rspace(1) 0.03200 15.76 42 3 4 11 betar_dot_Psi 0.02800 13.79 12 4 5 10 modified_gram_schmidt 0.01500 7.39 4 5 6 26 m_Force_term_drv_of_flmt 0.01500 7.39 1 6 7 16 evolve_WFs_in_subspace 0.01400 6.90 2 7 8 12 energy_eigen_values 0.01000 4.93 4 8 9 22 m_CD_softpart 0.00700 3.45 1 9 10 25 m_CD_mix_pulay 0.00200 0.99 1 10 Total cputime of ( 8715 )-th iteration 0.20300 / 1891.275 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8716 229 2 1 ---- TOTAL ENERGY FOR 8716 -TH ITER= -78.604861350436 edel = -0.244990D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.042726261574 HA= 269.339086976320 XC= -23.849534913838 LO= -564.949963502329 NL= 17.371283339757 EW= 193.441540488080 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 8716) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06200 23.85 6 1 2 17 decide_correction_vector 0.05500 21.15 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.15 54 3 4 20 prepare_Hloc_phi 0.04000 15.38 6 4 5 15 m_ES_Vnonlocal_W 0.03700 14.23 8 5 6 11 betar_dot_Psi 0.02300 8.85 10 6 7 8 m_XC_cal_potential 0.02300 8.85 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.77 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.62 6 9 10 22 m_CD_softpart 0.00800 3.08 1 10 Total cputime of ( 8716 )-th iteration 0.26000 / 1891.535 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8717 229 2 2 ---- TOTAL ENERGY FOR 8717 -TH ITER= -78.604861409988 edel = -0.595521D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.042610568256 HA= 269.330394461404 XC= -23.849497234261 LO= -564.941317135163 NL= 17.371407441696 EW= 193.441540488080 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8718 229 2 3 ---- TOTAL ENERGY FOR 8718 -TH ITER= -78.604861502075 edel = -0.920872D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042665276102 HA= 269.332645522175 XC= -23.849520944331 LO= -564.943644177823 NL= 17.371452333722 EW= 193.441540488080 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 8718) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 20.75 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02500 15.72 36 2 3 11 betar_dot_Psi 0.02500 15.72 10 3 4 8 m_XC_cal_potential 0.02300 14.47 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.43 2 5 6 10 modified_gram_schmidt 0.01300 8.18 2 6 7 22 m_CD_softpart 0.00700 4.40 1 7 8 12 energy_eigen_values 0.00400 2.52 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 8718 )-th iteration 0.15900 / 1891.953 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8719 229 2 4 ---- TOTAL ENERGY FOR 8719 -TH ITER= -78.604861577055 edel = -0.749797D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042714833164 HA= 269.335222712910 XC= -23.849538458010 LO= -564.946277547471 NL= 17.371476394272 EW= 193.441540488080 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8720 229 2 5 ---- TOTAL ENERGY FOR 8720 -TH ITER= -78.604861616991 edel = -0.399365D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042795097691 HA= 269.340070904169 XC= -23.849568306383 LO= -564.951232472241 NL= 17.371532671692 EW= 193.441540488080 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8721 229 2 6 ---- TOTAL ENERGY FOR 8721 -TH ITER= -78.604861625751 edel = -0.875936D-08 : SOLVER = SUBMAT + RMM3 KI= 30.042791617690 HA= 269.339967739771 XC= -23.849565873059 LO= -564.951128211407 NL= 17.371532613174 EW= 193.441540488080 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8722 229 2 7 ---- TOTAL ENERGY FOR 8722 -TH ITER= -78.604861625994 edel = -0.243148D-09 : SOLVER = SUBMAT + RMM3 KI= 30.042794564146 HA= 269.340057646339 XC= -23.849566488159 LO= -564.951226408051 NL= 17.371538571651 EW= 193.441540488080 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.2431D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.953028326375D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 8722 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.326827 5.376425 12.047680 -0.000005 0.000000 0.000953 0.000953 !forc 2 11 9.920395 1.792142 33.092438 0.000005 0.000000 -0.000953 0.000953 !forc 3 2 8.446251 5.376425 10.627009 -0.000035 0.000000 0.000783 0.000784 !forc 4 12 5.800971 1.792142 34.513109 0.000035 0.000000 -0.000783 0.000784 !forc 5 3 3.831403 1.792142 9.299402 0.000006 0.000000 0.000749 0.000749 !forc 6 13 10.415819 5.376425 35.840716 -0.000006 0.000000 -0.000749 0.000749 !forc 7 4 10.525244 1.792142 9.128291 -0.000049 0.000000 0.000680 0.000682 !forc 8 14 3.721978 5.376425 36.011827 0.000049 0.000000 -0.000680 0.000682 !forc 9 5 0.064741 1.792142 6.861873 -0.000021 0.000000 0.000547 0.000547 !forc 10 15 -0.127453 5.376425 38.296502 0.000021 0.000000 -0.000547 0.000547 STRESS TENSOR KI 0.0042828673 0.0000000000 0.0000092889 0.0000000000 0.0043225586 -0.0000000000 0.0000092889 -0.0000000000 0.0043652562 STRESS TENSOR G1 -0.0004260647 -0.0000000000 -0.0000045636 -0.0000000000 -0.0004244048 -0.0000000000 -0.0000045636 -0.0000000000 -0.0004361459 STRESS TENSOR G2 0.0003019564 0.0000000000 0.0000030255 0.0000000000 0.0003018788 0.0000000000 0.0000030255 0.0000000000 0.0003080132 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014531680 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014531680 -0.0000000000 0.0000000000 -0.0000000000 -0.0014531680 STRESS TENSOR XC -0.0015772762 -0.0000000000 -0.0000015381 -0.0000000000 -0.0015756940 -0.0000000000 -0.0000015381 -0.0000000000 -0.0015813007 STRESS TENSOR LO -0.1174054863 -0.0000000000 0.0010127890 -0.0000000000 -0.1194506636 -0.0000000000 0.0010127890 -0.0000000000 0.1129675765 STRESS TENSOR HA 0.0565850312 0.0000000000 -0.0003216672 0.0000000000 0.0574357698 0.0000000000 -0.0003216672 0.0000000000 -0.0558782215 STRESS TENSOR NL 0.0052574100 0.0000000000 -0.0000537910 0.0000000000 0.0052648727 -0.0000000000 -0.0000537910 -0.0000000000 0.0052275239 STRESS TENSOR EW 0.0528459517 0.0000000000 -0.0006454370 0.0000000000 0.0540157016 0.0000000000 -0.0006454370 0.0000000000 -0.0651034088 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000115023 0.0000000000 -0.0000003555 0.0000000000 0.0000125452 0.0000000000 -0.0000003555 0.0000000000 -0.0000025744 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000115023 0.0000000000 -0.0000003555 0.0000000000 0.0000125452 0.0000000000 -0.0000003555 0.0000000000 -0.0000025744 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.32682675 5.37642500 12.04767985 0.3035350 0.7500000 0.2669100 !ion 2 8.44625120 5.37642500 10.62700927 0.5912692 0.7500000 0.2355666 !ion 3 3.83140285 1.79214167 9.29940180 0.2686472 0.2500000 0.2060372 !ion 4 10.52524392 1.79214167 9.12829105 0.7364072 0.2500000 0.2024372 !ion 5 0.06474067 1.79214167 6.86187261 0.0051901 0.2500000 0.1519534 !ion 6 7.02378129 1.79214167 6.18571563 0.4914337 0.2500000 0.1371769 !ion 7 -0.00055503 5.37642500 4.20050039 0.0003689 0.7500000 0.0930172 !ion 8 7.16997809 5.37642500 3.59846491 0.5013991 0.7500000 0.0798881 !ion 9 3.39042415 5.37642500 1.30196337 0.2370548 0.7500000 0.0289269 !ion 10 10.93249786 5.37642500 1.28792607 0.7641059 0.7500000 0.0288291 !ion 11 9.92039528 1.79214167 33.09243799 0.6964650 0.2500000 0.7330900 !ion 12 5.80097082 1.79214167 34.51310857 0.4087308 0.2500000 0.7644334 !ion 13 10.41581917 5.37642500 35.84071604 0.7313528 0.7500000 0.7939628 !ion 14 3.72197811 5.37642500 36.01182679 0.2635928 0.7500000 0.7975628 !ion 15 -0.12745323 5.37642500 38.29650201 -0.0051901 0.7500000 0.8480466 !ion 16 7.22344074 5.37642500 38.95440221 0.5085663 0.7500000 0.8628231 !ion 17 -0.06215753 1.79214167 40.95787423 -0.0003689 0.2500000 0.9069828 !ion 18 7.07724393 1.79214167 41.54165293 0.4986009 0.2500000 0.9201119 !ion 19 10.85679788 1.79214167 43.83815447 0.7629452 0.2500000 0.9710731 !ion 20 3.31472416 1.79214167 43.85219177 0.2358941 0.2500000 0.9711709 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05983985 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.009454 0.020739 0.027687 0.075014 0.086312 0.102685 ik = 2 0.033556 0.046702 0.053353 0.103502 0.104968 0.134269 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 10 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.03200 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02600 36 3 4 11 betar_dot_Psi 0.02600 10 4 5 16 evolve_WFs_in_subspace 0.01500 2 5 6 26 m_Force_term_drv_of_flmt 0.01500 1 6 7 10 modified_gram_schmidt 0.01100 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00500 2 9 10 30 m_CD_wd_chgq 0.00100 1 10 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303535 0.750000 0.266910 4.3268 5.3764 12.0477 1 1 1 !** 2 0.591269 0.750000 0.235567 8.4463 5.3764 10.6270 1 1 1 !** 3 0.268647 0.250000 0.206037 3.8314 1.7921 9.2994 1 1 1 !** 4 0.736407 0.250000 0.202437 10.5252 1.7921 9.1283 1 1 1 !** 5 0.005190 0.250000 0.151953 0.0647 1.7921 6.8619 1 1 1 !** 6 0.491434 0.250000 0.137177 7.0238 1.7921 6.1857 1 1 1 !** 7 0.000369 0.750000 0.093017 -0.0006 5.3764 4.2005 1 1 1 !** 8 0.501399 0.750000 0.079888 7.1700 5.3764 3.5985 1 1 1 !** 9 0.237055 0.750000 0.028927 3.3904 5.3764 1.3020 1 1 1 !** 10 0.764106 0.750000 0.028829 10.9325 5.3764 1.2879 1 1 1 !** 11 0.696465 0.250000 0.733090 9.9204 1.7921 33.0924 1 1 1 !** 12 0.408731 0.250000 0.764433 5.8010 1.7921 34.5131 1 1 1 !** 13 0.731353 0.750000 0.793963 10.4158 5.3764 35.8407 1 1 1 !** 14 0.263593 0.750000 0.797563 3.7220 5.3764 36.0118 1 1 1 !** 15 -0.005190 0.750000 0.848047 -0.1275 5.3764 38.2965 1 1 1 !** 16 0.508566 0.750000 0.862823 7.2234 5.3764 38.9544 1 1 1 !** 17 -0.000369 0.250000 0.906983 -0.0622 1.7921 40.9579 1 1 1 !** 18 0.498601 0.250000 0.920112 7.0772 1.7921 41.5417 1 1 1 !** 19 0.762945 0.250000 0.971073 10.8568 1.7921 43.8382 1 1 1 !** 20 0.235894 0.250000 0.971171 3.3147 1.7921 43.8522 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.3099345846 -0.0000000000 -0.0182567836 b_vector -0.0000000000 7.1685666626 -0.0000000000 c_vector -0.0627125614 0.0000000000 45.1583746238 -- stress tensor obtained from iteration_unit_cell 229 -- -0.0000115023 0.0000000000 -0.0000003555 0.0000000000 0.0000125452 0.0000000000 -0.0000003555 0.0000000000 -0.0000025744 -- current cps and pos -- 4.3268267459 5.3764249969 12.0476798515 0.3035349553 0.7500000000 0.2669099923 8.4462512006 5.3764249969 10.6270092671 0.5912692427 0.7500000000 0.2355665816 3.8314028538 1.7921416656 9.2994017969 0.2686472082 0.2500000000 0.2060372303 10.5252439161 1.7921416656 9.1282910528 0.7364072288 0.2500000000 0.2024372125 0.0647406715 1.7921416656 6.8618726092 0.0051901046 0.2500000000 0.1519533735 7.0237812883 1.7921416656 6.1857156316 0.4914336934 0.2500000000 0.1371769396 -0.0005550346 5.3764249969 4.2005003932 0.0003688566 0.7500000000 0.0930172346 7.1699780949 5.3764249969 3.5984649109 0.5013990835 0.7500000000 0.0798881465 3.3904241482 5.3764249969 1.3019633749 0.2370547683 0.7500000000 0.0289268877 10.9324978623 5.3764249969 1.2879260679 0.7641059255 0.7500000000 0.0288291196 9.9203952773 1.7921416656 33.0924379888 0.6964650447 0.2500000000 0.7330900077 5.8009708227 1.7921416656 34.5131085732 0.4087307573 0.2500000000 0.7644334184 10.4158191695 5.3764249969 35.8407160434 0.7313527918 0.7500000000 0.7939627697 3.7219781072 5.3764249969 36.0118267875 0.2635927712 0.7500000000 0.7975627875 -0.1274532329 5.3764249969 38.2965020146 -0.0051901046 0.7500000000 0.8480466265 7.2234407350 5.3764249969 38.9544022087 0.5085663066 0.7500000000 0.8628230604 -0.0621575267 1.7921416656 40.9578742307 -0.0003688566 0.2500000000 0.9069827654 7.0772439284 1.7921416656 41.5416529293 0.4986009165 0.2500000000 0.9201118535 10.8567978751 1.7921416656 43.8381544654 0.7629452317 0.2500000000 0.9710731123 3.3147241610 1.7921416656 43.8521917723 0.2358940745 0.2500000000 0.9711708804 -- max. stress : 0.0000125452 -- -- force acting on the unit cell -- a_vector -0.0001645912 -0.0000000000 -0.0000050396 b_vector 0.0000000000 0.0000899311 0.0000000000 c_vector -0.0000153305 0.0000000000 -0.0001162334 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0004029648 -0.0000000000 0.0000877395 b_vector -0.0000000000 -0.0001511824 0.0000000000 c_vector 0.0002618356 0.0000000000 -0.0104278568 max: 0.0104278568 -- new lattice -- a_vector 14.3103375494 -0.0000000000 -0.0181690440 b_vector -0.0000000000 7.1684154802 -0.0000000000 c_vector -0.0624507257 0.0000000000 45.1479467670 -- new cps and pos -- 4.3270189464 5.3763116101 12.0449231843 0.3035349553 0.7500000000 0.2669099923 8.4465511410 5.3763116101 10.6246046902 0.5912692427 0.7500000000 0.2355665816 3.8315650570 1.7921038700 9.2972768412 0.2686472082 0.2500000000 0.2060372303 10.5255936675 1.7921038700 9.1262446786 0.7364072288 0.2500000000 0.2024372125 0.0647825497 1.7921038700 6.8602885166 0.0051901046 0.2500000000 0.1519533735 7.0240152366 1.7921038700 6.1843282883 0.4914336934 0.2500000000 0.1371769396 -0.0005305308 5.3763116101 4.1995304551 0.0003688566 0.7500000000 0.0930172346 7.1702010586 5.3763116101 3.5976758413 0.5013990835 0.7500000000 0.0798881465 3.3905272470 5.3763116101 1.3016825285 0.2370547683 0.7500000000 0.0289268877 10.9328133185 5.3763116101 1.2876924843 0.7641059255 0.7500000000 0.0288291196 9.9208678773 1.7921038700 33.0848545387 0.6964650447 0.2500000000 0.7330900077 5.8013356827 1.7921038700 34.5051730328 0.4087307573 0.2500000000 0.7644334184 10.4163217667 5.3763116101 35.8325008819 0.7313527918 0.7500000000 0.7939627697 3.7222931561 5.3763116101 36.0035330445 0.2635927712 0.7500000000 0.7975627875 -0.1272332755 5.3763116101 38.2876582505 -0.0051901046 0.7500000000 0.8480466265 7.2238715871 5.3763116101 38.9454494348 0.5085663066 0.7500000000 0.8628230604 -0.0619201950 1.7921038700 40.9484163119 -0.0003688566 0.2500000000 0.9069827654 7.0776857651 1.7921038700 41.5321018817 0.4986009165 0.2500000000 0.9201118535 10.8573595767 1.7921038700 43.8280951945 0.7629452317 0.2500000000 0.9710731123 3.3150735052 1.7921038700 43.8420852387 0.2358940745 0.2500000000 0.9711708804 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4391 0.0000 0.0002 14.3103 -0.0000 -0.0625 0.0000 0.8765 0.0000 -0.0000 7.1684 0.0000 0.0006 -0.0000 0.1392 -0.0182 -0.0000 45.1479 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.31035 a2= 7.16842 a3= 45.14799 a.u. a = 90.00000 b = 90.15200 g = 90.00000 deg. axis angle 19.46419 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4391 0.0000 0.0002 14.3103 -0.0000 -0.0625 0.0000 0.8765 0.0000 -0.0000 7.1684 0.0000 0.0006 -0.0000 0.1392 -0.0182 -0.0000 45.1479 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.327018946 5.376311610 12.044923184 0.000000000 2 8.446551141 5.376311610 10.624604690 0.000000000 3 3.831565057 1.792103870 9.297276841 0.000000000 4 10.525593668 1.792103870 9.126244679 0.000000000 5 0.064782550 1.792103870 6.860288517 0.000000000 6 7.024015237 1.792103870 6.184328288 0.000000000 7 -0.000530531 5.376311610 4.199530455 0.000000000 8 7.170201059 5.376311610 3.597675841 0.000000000 9 3.390527247 5.376311610 1.301682529 0.000000000 10 10.932813319 5.376311610 1.287692484 0.000000000 11 9.920867877 1.792103870 33.084854539 0.000000000 12 5.801335683 1.792103870 34.505173033 0.000000000 13 10.416321767 5.376311610 35.832500882 0.000000000 14 3.722293156 5.376311610 36.003533044 0.000000000 15 -0.127233275 5.376311610 38.287658250 0.000000000 16 7.223871587 5.376311610 38.945449435 0.000000000 17 -0.061920195 1.792103870 40.948416312 0.000000000 18 7.077685765 1.792103870 41.532101882 0.000000000 19 10.857359577 1.792103870 43.828095194 0.000000000 20 3.315073505 1.792103870 43.842085239 0.000000000 === Symmetrized internal coordinates === 1 0.303534955 0.750000000 0.266909992 2 0.591269243 0.750000000 0.235566582 3 0.268647208 0.250000000 0.206037230 4 0.736407229 0.250000000 0.202437213 5 0.005190105 0.250000000 0.151953373 6 0.491433693 0.250000000 0.137176940 7 0.000368857 0.750000000 0.093017235 8 0.501399083 0.750000000 0.079888146 9 0.237054768 0.750000000 0.028926888 10 0.764105926 0.750000000 0.028829120 11 0.696465045 0.250000000 0.733090008 12 0.408730757 0.250000000 0.764433418 13 0.731352792 0.750000000 0.793962770 14 0.263592771 0.750000000 0.797562787 15 -0.005190105 0.750000000 0.848046627 16 0.508566307 0.750000000 0.862823060 17 -0.000368857 0.250000000 0.906982765 18 0.498600917 0.250000000 0.920111854 19 0.762945232 0.250000000 0.971073112 20 0.235894074 0.250000000 0.971170880 === Lattice parameters === a ,b ,c = 14.31034908 7.16841548 45.14798996 Bohr alpha,beta,gamma = 90.00000000 90.15199936 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 3.5842 0.0000 1.0000 0.0000 0.5000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 3.5842 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 58 KNXP,KNYP,KNZP = 19 10 58 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 58 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5037 40035 40035 !pwBS kgp_reduced = 40035 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40035 !kgp = 40035 !kgp_reduced = 40035 !|| ista_kngp, iend_kngp = 1, 2002, mp_kngp = 2002, kngp = 40035 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 779 n_rGpv = 19 10 58 mmdim = 38 20 116 !pwBS: g_list size = 38 20 116 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 211980224 186531072 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 186531264 186585408 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1097 -0.3287 0.0694 -0.2500 -0.3750 0.5000 0.5000 2 -0.1097 -0.1096 0.0694 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5027 5027 6205 !# JJT(=sum(iba)) = 9999 MEAN GRV = 3.99987542 !# pwbs kg_gamma = 0 ! iba( 1) = 4972, nbase( 4972, 1) = 6205 ! iba( 2) = 5027, nbase( 5027, 2) = 5679 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2002, mp_kgpm = 2002, kgpm = 40035 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4972 <> !|| ik = 2 iba( 2) = 5027 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002061576664 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2061576664D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40035 newldg = 13309 Ewald sum = 0.193370317318D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 13 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.84600 1 1 2 8 m_XC_cal_potential 0.08700 4 2 3 15 m_ES_Vnonlocal_W 0.03200 8 3 4 11 betar_dot_Psi 0.03200 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03100 42 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 16 evolve_WFs_in_subspace 0.01500 2 7 8 26 m_Force_term_drv_of_flmt 0.01500 1 8 9 10 modified_gram_schmidt 0.01300 4 9 10 4 m_PP_local_part 0.01300 1 10 11 12 energy_eigen_values 0.01000 4 11 12 22 m_CD_softpart 0.00700 1 12 13 30 m_CD_wd_chgq 0.00100 1 13 <> ---- iteration(total, unitcell, ionic, elelctronic) = 8723 230 1 1 ---- TOTAL ENERGY FOR 8723 -TH ITER= -49.338254963295 edel = 0.292666D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.281581499722 HA= 206.875307512125 XC= -21.990465072829 LO= -496.777775034834 NL= 17.902778814022 EW= 193.370317318498 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 873, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 8723) >> no id subroutine name time(sec) r(%) count no(2) 1 17 decide_correction_vector 0.05800 22.31 6 1 2 21 evolve_WFs_in_subspace 0.05800 22.31 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 16.54 54 3 4 15 m_ES_Vnonlocal_W 0.04000 15.38 8 4 5 20 prepare_Hloc_phi 0.03800 14.62 6 5 6 11 betar_dot_Psi 0.03000 11.54 10 6 7 8 m_XC_cal_potential 0.02300 8.85 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.38 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00900 3.46 6 9 10 22 m_CD_softpart 0.00800 3.08 1 10 Total cputime of ( 8723 )-th iteration 0.26000 / 1893.904 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8724 230 1 2 ---- TOTAL ENERGY FOR 8724 -TH ITER= -75.763532205228 edel = -0.264253D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.778458320893 HA= 291.392764772132 XC= -24.248564855384 LO= -589.793922287505 NL= 20.737414526137 EW= 193.370317318498 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 31, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8725 230 1 3 ---- TOTAL ENERGY FOR 8725 -TH ITER= -77.742484240738 edel = -0.197895D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.719636641037 HA= 285.773439986479 XC= -24.388512679584 LO= -583.851322961984 NL= 19.633957454816 EW= 193.370317318498 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8726 230 1 4 ---- TOTAL ENERGY FOR 8726 -TH ITER= -78.223765101351 edel = -0.481281D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.226261275366 HA= 282.040503207065 XC= -24.276745922678 LO= -579.470391263568 NL= 18.886290283966 EW= 193.370317318498 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8727 230 1 5 ---- TOTAL ENERGY FOR 8727 -TH ITER= -78.441789412804 edel = -0.218024D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.340507126095 HA= 279.085989381871 XC= -23.963242456737 LO= -574.917470948302 NL= 17.642110165772 EW= 193.370317318498 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8728 230 1 6 ---- TOTAL ENERGY FOR 8728 -TH ITER= -78.467355167939 edel = -0.255658D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.323046101537 HA= 278.536524435183 XC= -23.955685583515 LO= -574.331044173197 NL= 17.589486733553 EW= 193.370317318498 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8729 230 1 7 ---- TOTAL ENERGY FOR 8729 -TH ITER= -78.518307952140 edel = -0.509528D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.323484894373 HA= 276.710281548951 XC= -23.957030183568 LO= -572.469579268218 NL= 17.504217737825 EW= 193.370317318498 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8730 230 1 8 ---- TOTAL ENERGY FOR 8730 -TH ITER= -78.535489884768 edel = -0.171819D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.261792992433 HA= 275.964906774870 XC= -23.934371175142 LO= -571.644366706209 NL= 17.446230910782 EW= 193.370317318498 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 460, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 8730) >> no id subroutine name time(sec) r(%) count no(2) 1 17 decide_correction_vector 0.05800 21.25 6 1 2 21 evolve_WFs_in_subspace 0.05800 21.25 6 2 3 15 m_ES_Vnonlocal_W 0.04400 16.12 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04300 15.75 54 4 5 20 prepare_Hloc_phi 0.04100 15.02 6 5 6 11 betar_dot_Psi 0.03300 12.09 10 6 7 8 m_XC_cal_potential 0.02400 8.79 2 7 8 16 evolve_WFs_in_subspace 0.01800 6.59 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00800 2.93 6 9 10 22 m_CD_softpart 0.00700 2.56 1 10 Total cputime of ( 8730 )-th iteration 0.27300 / 1895.738 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8731 230 1 9 ---- TOTAL ENERGY FOR 8731 -TH ITER= -78.581768276769 edel = -0.462784D-01 : SOLVER = SUBMAT + RMM3 KI= 30.164193329001 HA= 272.952837313257 XC= -23.896994656315 LO= -568.583074190944 NL= 17.410952609733 EW= 193.370317318498 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1209, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 8731) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.16 8 1 2 11 betar_dot_Psi 0.03200 20.13 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02600 16.35 36 3 4 8 m_XC_cal_potential 0.02400 15.09 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.18 2 5 6 22 m_CD_softpart 0.00700 4.40 1 6 7 12 energy_eigen_values 0.00500 3.14 2 7 8 10 modified_gram_schmidt 0.00200 1.26 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 8731 )-th iteration 0.15900 / 1895.897 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8732 230 1 10 ---- TOTAL ENERGY FOR 8732 -TH ITER= -78.592413132479 edel = -0.106449D-01 : SOLVER = SUBMAT + RMM3 KI= 30.116861647979 HA= 271.644559155045 XC= -23.879808747925 LO= -567.238569197448 NL= 17.394226691372 EW= 193.370317318498 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 83, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8733 230 1 11 ---- TOTAL ENERGY FOR 8733 -TH ITER= -78.591182532052 edel = 0.123060D-02 : SOLVER = SUBMAT + RMM3 KI= 30.140190403032 HA= 272.204220694369 XC= -23.888240594757 LO= -567.829110069909 NL= 17.411439716715 EW= 193.370317318498 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2176, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8734 230 1 12 ---- TOTAL ENERGY FOR 8734 -TH ITER= -78.591069800892 edel = 0.112731D-03 : SOLVER = SUBMAT + RMM3 KI= 30.151730280265 HA= 271.839492686743 XC= -23.891593663880 LO= -567.482985058346 NL= 17.421968635827 EW= 193.370317318498 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3053, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8735 230 1 13 ---- TOTAL ENERGY FOR 8735 -TH ITER= -78.601165767174 edel = -0.100960D-01 : SOLVER = SUBMAT + RMM3 KI= 30.111239119493 HA= 270.557692175669 XC= -23.875829548963 LO= -566.170942040197 NL= 17.406357208325 EW= 193.370317318498 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4073, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8736 230 1 14 ---- TOTAL ENERGY FOR 8736 -TH ITER= -78.604134421578 edel = -0.296865D-02 : SOLVER = SUBMAT + RMM3 KI= 30.071637567330 HA= 269.367445815710 XC= -23.859734522593 LO= -564.940171105871 NL= 17.386370505347 EW= 193.370317318498 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3467, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8737 230 1 15 ---- TOTAL ENERGY FOR 8737 -TH ITER= -78.604557317043 edel = -0.422895D-03 : SOLVER = SUBMAT + RMM3 KI= 30.044112546247 HA= 269.060206701725 XC= -23.849621042308 LO= -564.593367933616 NL= 17.363795092410 EW= 193.370317318498 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2582, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8738 230 1 16 ---- TOTAL ENERGY FOR 8738 -TH ITER= -78.604568495778 edel = -0.111787D-04 : SOLVER = SUBMAT + RMM3 KI= 30.040886363082 HA= 269.041912269060 XC= -23.848577908830 LO= -564.576505925444 NL= 17.367399387856 EW= 193.370317318498 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8739 230 1 17 ---- TOTAL ENERGY FOR 8739 -TH ITER= -78.604818902449 edel = -0.250407D-03 : SOLVER = SUBMAT + RMM3 KI= 30.047152540343 HA= 269.319700625677 XC= -23.851517035446 LO= -564.861476850791 NL= 17.371004499269 EW= 193.370317318498 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8740 230 1 18 ---- TOTAL ENERGY FOR 8740 -TH ITER= -78.604806495915 edel = 0.124065D-04 : SOLVER = SUBMAT + RMM3 KI= 30.048877507491 HA= 269.409272895337 XC= -23.852165225672 LO= -564.954129140285 NL= 17.373020148716 EW= 193.370317318498 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8741 230 1 19 ---- TOTAL ENERGY FOR 8741 -TH ITER= -78.604829219718 edel = -0.227238D-04 : SOLVER = SUBMAT + RMM3 KI= 30.047990423916 HA= 269.372243457530 XC= -23.851672200426 LO= -564.916964190394 NL= 17.373255971158 EW= 193.370317318498 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8742 230 1 20 ---- TOTAL ENERGY FOR 8742 -TH ITER= -78.604843256353 edel = -0.140366D-04 : SOLVER = SUBMAT + RMM3 KI= 30.046924496381 HA= 269.325537467083 XC= -23.851227790847 LO= -564.869164145689 NL= 17.372769398221 EW= 193.370317318498 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8743 230 1 21 ---- TOTAL ENERGY FOR 8743 -TH ITER= -78.604849177770 edel = -0.592142D-05 : SOLVER = SUBMAT + RMM3 KI= 30.045823776343 HA= 269.283345674931 XC= -23.850788296534 LO= -564.825757539850 NL= 17.372209888841 EW= 193.370317318498 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8744 230 1 22 ---- TOTAL ENERGY FOR 8744 -TH ITER= -78.604849661651 edel = -0.483881D-06 : SOLVER = SUBMAT + RMM3 KI= 30.045324508101 HA= 269.261357018020 XC= -23.850586940277 LO= -564.803314223840 NL= 17.372052657847 EW= 193.370317318498 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8745 230 1 23 ---- TOTAL ENERGY FOR 8745 -TH ITER= -78.604849684729 edel = -0.230775D-07 : SOLVER = SUBMAT + RMM3 KI= 30.045102024420 HA= 269.255622200024 XC= -23.850508576621 LO= -564.797325074049 NL= 17.371942422997 EW= 193.370317318498 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8746 230 1 24 ---- TOTAL ENERGY FOR 8746 -TH ITER= -78.604850052639 edel = -0.367910D-06 : SOLVER = SUBMAT + RMM3 KI= 30.045206679081 HA= 269.259370011226 XC= -23.850555526201 LO= -564.801204400038 NL= 17.372015864795 EW= 193.370317318498 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8747 230 1 25 ---- TOTAL ENERGY FOR 8747 -TH ITER= -78.604850382260 edel = -0.329621D-06 : SOLVER = SUBMAT + RMM3 KI= 30.045331657358 HA= 269.266015029343 XC= -23.850604518717 LO= -564.807997637094 NL= 17.372087768352 EW= 193.370317318498 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8748 230 1 26 ---- TOTAL ENERGY FOR 8748 -TH ITER= -78.604850482226 edel = -0.999666D-07 : SOLVER = SUBMAT + RMM3 KI= 30.045487118084 HA= 269.272809974987 XC= -23.850666391711 LO= -564.814959690212 NL= 17.372161188127 EW= 193.370317318498 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8749 230 1 27 ---- TOTAL ENERGY FOR 8749 -TH ITER= -78.604850508001 edel = -0.257744D-07 : SOLVER = SUBMAT + RMM3 KI= 30.045429711460 HA= 269.271004287276 XC= -23.850643016917 LO= -564.813088977269 NL= 17.372130168950 EW= 193.370317318498 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8750 230 1 28 ---- TOTAL ENERGY FOR 8750 -TH ITER= -78.604850517129 edel = -0.912863D-08 : SOLVER = SUBMAT + RMM3 KI= 30.045459358080 HA= 269.272489774033 XC= -23.850654418803 LO= -564.814610878982 NL= 17.372148330044 EW= 193.370317318498 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8751 230 1 29 ---- TOTAL ENERGY FOR 8751 -TH ITER= -78.604850526717 edel = -0.958742D-08 : SOLVER = SUBMAT + RMM3 KI= 30.045438200494 HA= 269.271711501183 XC= -23.850645909814 LO= -564.813811165380 NL= 17.372139528301 EW= 193.370317318498 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8752 230 1 30 ---- TOTAL ENERGY FOR 8752 -TH ITER= -78.604850530526 edel = -0.380957D-08 : SOLVER = SUBMAT + RMM3 KI= 30.045418297876 HA= 269.271010676388 XC= -23.850637974889 LO= -564.813089418842 NL= 17.372130570442 EW= 193.370317318498 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8753 230 1 31 ---- TOTAL ENERGY FOR 8753 -TH ITER= -78.604850532500 edel = -0.197338D-08 : SOLVER = SUBMAT + RMM3 KI= 30.045412507318 HA= 269.270816050152 XC= -23.850635679812 LO= -564.812888994056 NL= 17.372128265400 EW= 193.370317318498 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1973D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.996728292880D-03 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 8753 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.327019 5.376312 12.044923 0.000008 0.000000 0.000997 0.000997 !forc 2 11 9.920868 1.792104 33.084855 -0.000008 0.000000 -0.000997 0.000997 !forc 3 2 8.446551 5.376312 10.624605 -0.000048 0.000000 0.000815 0.000816 !forc 4 12 5.801336 1.792104 34.505173 0.000048 0.000000 -0.000815 0.000816 !forc 5 3 3.831565 1.792104 9.297277 -0.000017 0.000000 0.000761 0.000761 !forc 6 13 10.416322 5.376312 35.832501 0.000017 0.000000 -0.000761 0.000761 !forc 7 4 10.525594 1.792104 9.126245 -0.000033 0.000000 0.000711 0.000712 !forc 8 14 3.722293 5.376312 36.003533 0.000033 0.000000 -0.000711 0.000712 !forc 9 5 0.064783 1.792104 6.860289 -0.000019 0.000000 0.000573 0.000573 !forc 10 15 -0.127233 5.376312 38.287658 0.000019 0.000000 -0.000573 0.000573 STRESS TENSOR KI 0.0042839901 0.0000000000 0.0000092993 0.0000000000 0.0043237983 0.0000000000 0.0000092993 0.0000000000 0.0043669281 STRESS TENSOR G1 -0.0004261414 -0.0000000000 -0.0000045622 -0.0000000000 -0.0004244764 0.0000000000 -0.0000045622 0.0000000000 -0.0004362489 STRESS TENSOR G2 0.0003020135 0.0000000000 0.0000030245 0.0000000000 0.0003019322 -0.0000000000 0.0000030245 -0.0000000000 0.0003080879 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014535701 -0.0000000000 0.0000000000 -0.0000000000 -0.0014535701 0.0000000000 0.0000000000 0.0000000000 -0.0014535701 STRESS TENSOR XC -0.0015776980 -0.0000000000 -0.0000015377 -0.0000000000 -0.0015761143 0.0000000000 -0.0000015377 0.0000000000 -0.0015817311 STRESS TENSOR LO -0.1174024912 -0.0000000000 0.0010113455 -0.0000000000 -0.1194491358 0.0000000000 0.0010113455 0.0000000000 0.1129651996 STRESS TENSOR HA 0.0565827505 0.0000000000 -0.0003209629 0.0000000000 0.0574339271 -0.0000000000 -0.0003209629 -0.0000000000 -0.0558762308 STRESS TENSOR NL 0.0052588632 0.0000000000 -0.0000538041 0.0000000000 0.0052663886 0.0000000000 -0.0000538041 0.0000000000 0.0052288822 STRESS TENSOR EW 0.0528432111 0.0000000000 -0.0006447015 0.0000000000 0.0540140012 -0.0000000000 -0.0006447015 -0.0000000000 -0.0651049972 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000113742 0.0000000000 -0.0000003616 0.0000000000 0.0000128652 -0.0000000000 -0.0000003616 -0.0000000000 -0.0000019492 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000113742 0.0000000000 -0.0000003616 0.0000000000 0.0000128652 -0.0000000000 -0.0000003616 -0.0000000000 -0.0000019492 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.32701895 5.37631161 12.04492318 0.3035350 0.7500000 0.2669100 !ion 2 8.44655114 5.37631161 10.62460469 0.5912692 0.7500000 0.2355666 !ion 3 3.83156506 1.79210387 9.29727684 0.2686472 0.2500000 0.2060372 !ion 4 10.52559367 1.79210387 9.12624468 0.7364072 0.2500000 0.2024372 !ion 5 0.06478255 1.79210387 6.86028852 0.0051901 0.2500000 0.1519534 !ion 6 7.02401524 1.79210387 6.18432829 0.4914337 0.2500000 0.1371769 !ion 7 -0.00053053 5.37631161 4.19953046 0.0003689 0.7500000 0.0930172 !ion 8 7.17020106 5.37631161 3.59767584 0.5013991 0.7500000 0.0798881 !ion 9 3.39052725 5.37631161 1.30168253 0.2370548 0.7500000 0.0289269 !ion 10 10.93281332 5.37631161 1.28769248 0.7641059 0.7500000 0.0288291 !ion 11 9.92086788 1.79210387 33.08485454 0.6964650 0.2500000 0.7330900 !ion 12 5.80133568 1.79210387 34.50517303 0.4087308 0.2500000 0.7644334 !ion 13 10.41632177 5.37631161 35.83250088 0.7313528 0.7500000 0.7939628 !ion 14 3.72229316 5.37631161 36.00353304 0.2635928 0.7500000 0.7975628 !ion 15 -0.12723328 5.37631161 38.28765825 -0.0051901 0.7500000 0.8480466 !ion 16 7.22387159 5.37631161 38.94544943 0.5085663 0.7500000 0.8628231 !ion 17 -0.06192019 1.79210387 40.94841631 -0.0003689 0.2500000 0.9069828 !ion 18 7.07768577 1.79210387 41.53210188 0.4986009 0.2500000 0.9201119 !ion 19 10.85735958 1.79210387 43.82809519 0.7629452 0.2500000 0.9710731 !ion 20 3.31507351 1.79210387 43.84208524 0.2358941 0.2500000 0.9711709 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.06355196 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.009491 0.020806 0.027757 0.075065 0.086370 0.102747 ik = 2 0.033613 0.046778 0.053425 0.103563 0.105020 0.134358 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.04000 8 2 3 13 m_ES_WF_in_Rspace(1) 0.03000 36 3 4 11 betar_dot_Psi 0.03000 10 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01300 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00600 2 8 9 10 modified_gram_schmidt 0.00300 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 28 m_Force_term_Elocal_and_Epc 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303535 0.750000 0.266910 4.3270 5.3763 12.0449 1 1 1 !** 2 0.591269 0.750000 0.235567 8.4466 5.3763 10.6246 1 1 1 !** 3 0.268647 0.250000 0.206037 3.8316 1.7921 9.2973 1 1 1 !** 4 0.736407 0.250000 0.202437 10.5256 1.7921 9.1262 1 1 1 !** 5 0.005190 0.250000 0.151953 0.0648 1.7921 6.8603 1 1 1 !** 6 0.491434 0.250000 0.137177 7.0240 1.7921 6.1843 1 1 1 !** 7 0.000369 0.750000 0.093017 -0.0005 5.3763 4.1995 1 1 1 !** 8 0.501399 0.750000 0.079888 7.1702 5.3763 3.5977 1 1 1 !** 9 0.237055 0.750000 0.028927 3.3905 5.3763 1.3017 1 1 1 !** 10 0.764106 0.750000 0.028829 10.9328 5.3763 1.2877 1 1 1 !** 11 0.696465 0.250000 0.733090 9.9209 1.7921 33.0849 1 1 1 !** 12 0.408731 0.250000 0.764433 5.8013 1.7921 34.5052 1 1 1 !** 13 0.731353 0.750000 0.793963 10.4163 5.3763 35.8325 1 1 1 !** 14 0.263593 0.750000 0.797563 3.7223 5.3763 36.0035 1 1 1 !** 15 -0.005190 0.750000 0.848047 -0.1272 5.3763 38.2877 1 1 1 !** 16 0.508566 0.750000 0.862823 7.2239 5.3763 38.9454 1 1 1 !** 17 -0.000369 0.250000 0.906983 -0.0619 1.7921 40.9484 1 1 1 !** 18 0.498601 0.250000 0.920112 7.0777 1.7921 41.5321 1 1 1 !** 19 0.762945 0.250000 0.971073 10.8574 1.7921 43.8281 1 1 1 !** 20 0.235894 0.250000 0.971171 3.3151 1.7921 43.8421 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.3103375494 -0.0000000000 -0.0181690440 b_vector -0.0000000000 7.1684154802 -0.0000000000 c_vector -0.0624507257 0.0000000000 45.1479467670 -- stress tensor obtained from iteration_unit_cell 230 -- -0.0000113742 0.0000000000 -0.0000003616 0.0000000000 0.0000128652 -0.0000000000 -0.0000003616 -0.0000000000 -0.0000019492 -- current cps and pos -- 4.3270189464 5.3763116101 12.0449231843 0.3035349553 0.7500000000 0.2669099923 8.4465511410 5.3763116101 10.6246046902 0.5912692427 0.7500000000 0.2355665816 3.8315650570 1.7921038700 9.2972768412 0.2686472082 0.2500000000 0.2060372303 10.5255936675 1.7921038700 9.1262446786 0.7364072288 0.2500000000 0.2024372125 0.0647825497 1.7921038700 6.8602885166 0.0051901046 0.2500000000 0.1519533735 7.0240152366 1.7921038700 6.1843282883 0.4914336934 0.2500000000 0.1371769396 -0.0005305308 5.3763116101 4.1995304551 0.0003688566 0.7500000000 0.0930172346 7.1702010586 5.3763116101 3.5976758413 0.5013990835 0.7500000000 0.0798881465 3.3905272470 5.3763116101 1.3016825285 0.2370547683 0.7500000000 0.0289268877 10.9328133185 5.3763116101 1.2876924843 0.7641059255 0.7500000000 0.0288291196 9.9208678773 1.7921038700 33.0848545387 0.6964650447 0.2500000000 0.7330900077 5.8013356827 1.7921038700 34.5051730328 0.4087307573 0.2500000000 0.7644334184 10.4163217667 5.3763116101 35.8325008819 0.7313527918 0.7500000000 0.7939627697 3.7222931561 5.3763116101 36.0035330445 0.2635927712 0.7500000000 0.7975627875 -0.1272332755 5.3763116101 38.2876582505 -0.0051901046 0.7500000000 0.8480466265 7.2238715871 5.3763116101 38.9454494348 0.5085663066 0.7500000000 0.8628230604 -0.0619201950 1.7921038700 40.9484163119 -0.0003688566 0.2500000000 0.9069827654 7.0776857651 1.7921038700 41.5321018817 0.4986009165 0.2500000000 0.9201118535 10.8573595767 1.7921038700 43.8280951945 0.7629452317 0.2500000000 0.9710731123 3.3150735052 1.7921038700 43.8420852387 0.2358940745 0.2500000000 0.9711708804 -- max. stress : 0.0000128652 -- -- force acting on the unit cell -- a_vector -0.0001627622 -0.0000000000 -0.0000051390 b_vector 0.0000000000 0.0000922230 0.0000000000 c_vector -0.0000156146 0.0000000000 -0.0000879816 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0001230941 0.0000000000 0.0000606000 b_vector -0.0000000000 -0.0000092102 0.0000000000 c_vector 0.0001805393 0.0000000000 -0.0079786134 max: 0.0079786134 -- new lattice -- a_vector 14.3104606435 -0.0000000000 -0.0181084440 b_vector -0.0000000000 7.1684062700 -0.0000000000 c_vector -0.0622701865 0.0000000000 45.1399681536 -- new cps and pos -- 4.3271044975 5.3763047025 12.0428120069 0.3035349553 0.7500000000 0.2669099923 8.4466664517 5.3763047025 10.6227610264 0.5912692427 0.7500000000 0.2355665816 3.8316353237 1.7921015675 9.2956492298 0.2686472082 0.2500000000 0.2060372303 10.5257208628 1.7921015675 9.1246741366 0.7364072288 0.2500000000 0.2024372125 0.0648106222 1.7921015675 6.8590764538 0.0051901046 0.2500000000 0.1519533735 7.0241004950 1.7921015675 6.1832635874 0.4914336934 0.2500000000 0.1371769396 -0.0005136921 5.3763047025 4.1987883289 0.0003688566 0.7500000000 0.0930172346 7.1702772008 5.3763047025 3.5970688295 0.5013990835 0.7500000000 0.0798881465 3.3905616495 5.3763047025 1.3014660976 0.2370547683 0.7500000000 0.0289268877 10.9329125803 5.3763047025 1.2875087727 0.7641059255 0.7500000000 0.0288291196 9.9210859596 1.7921015675 33.0790477027 0.6964650447 0.2500000000 0.7330900077 5.8015240053 1.7921015675 34.4990986832 0.4087307573 0.2500000000 0.7644334184 10.4165551333 5.3763047025 35.8262104798 0.7313527918 0.7500000000 0.7939627697 3.7224695943 5.3763047025 35.9971855730 0.2635927712 0.7500000000 0.7975627875 -0.1270808086 5.3763047025 38.2808916998 -0.0051901046 0.7500000000 0.8480466265 7.2240899621 5.3763047025 38.9385961222 0.5085663066 0.7500000000 0.8628230604 -0.0617564943 1.7921015675 40.9411798247 -0.0003688566 0.2500000000 0.9069827654 7.0779132562 1.7921015675 41.5247908802 0.4986009165 0.2500000000 0.9201118535 10.8576288076 1.7921015675 43.8203936120 0.7629452317 0.2500000000 0.9710731123 3.3152778768 1.7921015675 43.8343509369 0.2358940745 0.2500000000 0.9711708804 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4391 0.0000 0.0002 14.3105 -0.0000 -0.0623 0.0000 0.8765 0.0000 -0.0000 7.1684 0.0000 0.0006 -0.0000 0.1392 -0.0181 -0.0000 45.1400 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.31047 a2= 7.16841 a3= 45.14001 a.u. a = 90.00000 b = 90.15154 g = 90.00000 deg. axis angle 19.46765 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4391 0.0000 0.0002 14.3105 -0.0000 -0.0623 0.0000 0.8765 0.0000 -0.0000 7.1684 0.0000 0.0006 -0.0000 0.1392 -0.0181 -0.0000 45.1400 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.327104497 5.376304702 12.042812007 0.000000000 2 8.446666452 5.376304702 10.622761026 0.000000000 3 3.831635324 1.792101567 9.295649230 0.000000000 4 10.525720863 1.792101567 9.124674137 0.000000000 5 0.064810622 1.792101567 6.859076454 0.000000000 6 7.024100495 1.792101567 6.183263587 0.000000000 7 -0.000513692 5.376304702 4.198788329 0.000000000 8 7.170277201 5.376304702 3.597068829 0.000000000 9 3.390561649 5.376304702 1.301466098 0.000000000 10 10.932912580 5.376304702 1.287508773 0.000000000 11 9.921085960 1.792101567 33.079047703 0.000000000 12 5.801524005 1.792101567 34.499098683 0.000000000 13 10.416555133 5.376304702 35.826210480 0.000000000 14 3.722469594 5.376304702 35.997185573 0.000000000 15 -0.127080809 5.376304702 38.280891700 0.000000000 16 7.224089962 5.376304702 38.938596122 0.000000000 17 -0.061756494 1.792101567 40.941179825 0.000000000 18 7.077913256 1.792101567 41.524790880 0.000000000 19 10.857628808 1.792101567 43.820393612 0.000000000 20 3.315277877 1.792101567 43.834350937 0.000000000 === Symmetrized internal coordinates === 1 0.303534955 0.750000000 0.266909992 2 0.591269243 0.750000000 0.235566582 3 0.268647208 0.250000000 0.206037230 4 0.736407229 0.250000000 0.202437213 5 0.005190105 0.250000000 0.151953373 6 0.491433693 0.250000000 0.137176940 7 0.000368857 0.750000000 0.093017235 8 0.501399083 0.750000000 0.079888146 9 0.237054768 0.750000000 0.028926888 10 0.764105926 0.750000000 0.028829120 11 0.696465045 0.250000000 0.733090008 12 0.408730757 0.250000000 0.764433418 13 0.731352792 0.750000000 0.793962770 14 0.263592771 0.750000000 0.797562787 15 -0.005190105 0.750000000 0.848046627 16 0.508566307 0.750000000 0.862823060 17 -0.000368857 0.250000000 0.906982765 18 0.498600917 0.250000000 0.920111854 19 0.762945232 0.250000000 0.971073112 20 0.235894074 0.250000000 0.971170880 === Lattice parameters === a ,b ,c = 14.31047210 7.16840627 45.14001110 Bohr alpha,beta,gamma = 90.00000000 90.15154096 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 3.5842 0.0000 1.0000 0.0000 0.5000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 3.5842 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 58 KNXP,KNYP,KNZP = 19 10 58 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 58 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5037 40019 40019 !pwBS kgp_reduced = 40019 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40019 !kgp = 40019 !kgp_reduced = 40019 !|| ista_kngp, iend_kngp = 1, 2001, mp_kngp = 2001, kngp = 40019 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 778 n_rGpv = 19 10 58 mmdim = 38 20 116 !pwBS: g_list size = 38 20 116 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 145764992 212569792 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 104065792 209367872 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1097 -0.3287 0.0694 -0.2500 -0.3750 0.5000 0.5000 2 -0.1097 -0.1096 0.0694 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5027 5027 6205 !# JJT(=sum(iba)) = 9999 MEAN GRV = 3.99998892 !# pwbs kg_gamma = 0 ! iba( 1) = 4972, nbase( 4972, 1) = 6205 ! iba( 2) = 5027, nbase( 5027, 2) = 5679 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2001, mp_kgpm = 2001, kgpm = 40019 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4972 <> !|| ik = 2 iba( 2) = 5027 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002061925944 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2061925944D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40019 newldg = 13309 Ewald sum = 0.193315271416D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 17 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.84400 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 15 m_ES_Vnonlocal_W 0.04000 8 3 4 11 betar_dot_Psi 0.03600 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03500 42 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 16 evolve_WFs_in_subspace 0.01300 2 8 9 4 m_PP_local_part 0.01300 1 9 10 12 energy_eigen_values 0.01100 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00500 4 12 13 6 m_IS_structure_factor 0.00100 1 13 14 25 m_CD_mix_pulay 0.00100 1 14 15 14 m_ES_sort_eigen_values 0.00100 1 15 16 28 m_Force_term_Elocal_and_Epc 0.00100 1 16 17 30 m_CD_wd_chgq 0.00100 1 17 <> ---- iteration(total, unitcell, ionic, elelctronic) = 8754 231 1 1 ---- TOTAL ENERGY FOR 8754 -TH ITER= -49.273976414594 edel = 0.293309D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.088617769696 HA= 205.178539892736 XC= -21.979966827447 LO= -494.728199297820 NL= 17.851760632550 EW= 193.315271415690 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 730, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 8754) >> no id subroutine name time(sec) r(%) count no(2) 1 17 decide_correction_vector 0.06200 22.55 6 1 2 21 evolve_WFs_in_subspace 0.06200 22.55 6 2 3 20 prepare_Hloc_phi 0.04300 15.64 6 3 4 15 m_ES_Vnonlocal_W 0.04200 15.27 8 4 5 13 m_ES_WF_in_Rspace(1) 0.04100 14.91 54 5 6 11 betar_dot_Psi 0.03100 11.27 10 6 7 8 m_XC_cal_potential 0.02400 8.73 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.09 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00800 2.91 6 9 10 22 m_CD_softpart 0.00800 2.91 1 10 Total cputime of ( 8754 )-th iteration 0.27500 / 1900.754 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8755 231 1 2 ---- TOTAL ENERGY FOR 8755 -TH ITER= -75.875265108104 edel = -0.266013D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.796256230181 HA= 290.728274642331 XC= -24.280925703902 LO= -589.195879534257 NL= 20.761737841852 EW= 193.315271415690 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 9, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 8755) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05900 22.61 6 1 2 17 decide_correction_vector 0.05600 21.46 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 16.48 54 3 4 15 m_ES_Vnonlocal_W 0.04100 15.71 8 4 5 20 prepare_Hloc_phi 0.03900 14.94 6 5 6 11 betar_dot_Psi 0.03000 11.49 10 6 7 8 m_XC_cal_potential 0.02400 9.20 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.36 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00800 3.07 6 9 10 22 m_CD_softpart 0.00800 3.07 1 10 Total cputime of ( 8755 )-th iteration 0.26100 / 1901.015 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8756 231 1 3 ---- TOTAL ENERGY FOR 8756 -TH ITER= -77.763085136258 edel = -0.188782D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.707578626924 HA= 285.683650664258 XC= -24.392268336723 LO= -583.700780648655 NL= 19.623463142247 EW= 193.315271415690 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8757 231 1 4 ---- TOTAL ENERGY FOR 8757 -TH ITER= -78.216965055529 edel = -0.453880D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.218092447057 HA= 282.372442086497 XC= -24.275205117231 LO= -579.726746422590 NL= 18.879180535046 EW= 193.315271415690 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8758 231 1 5 ---- TOTAL ENERGY FOR 8758 -TH ITER= -78.440363459321 edel = -0.223398D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.346760689338 HA= 279.089681691893 XC= -23.965792555892 LO= -574.877279043426 NL= 17.650994343076 EW= 193.315271415690 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8759 231 1 6 ---- TOTAL ENERGY FOR 8759 -TH ITER= -78.467044632548 edel = -0.266812D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.330369705239 HA= 278.499645752902 XC= -23.958580676878 LO= -574.250975447522 NL= 17.597224618021 EW= 193.315271415690 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8760 231 1 7 ---- TOTAL ENERGY FOR 8760 -TH ITER= -78.518406942077 edel = -0.513623D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.318472897967 HA= 276.658484314345 XC= -23.955319701524 LO= -572.349862087830 NL= 17.494546219275 EW= 193.315271415690 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8761 231 1 8 ---- TOTAL ENERGY FOR 8761 -TH ITER= -78.535979260607 edel = -0.175723D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.260754348992 HA= 275.889753965034 XC= -23.934113151382 LO= -571.510568483184 NL= 17.442922644242 EW= 193.315271415690 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 533, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8762 231 1 9 ---- TOTAL ENERGY FOR 8762 -TH ITER= -78.583019256885 edel = -0.470400D-01 : SOLVER = SUBMAT + RMM3 KI= 30.162955499109 HA= 272.757321788847 XC= -23.896922326625 LO= -568.333604900592 NL= 17.411959266685 EW= 193.315271415690 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1387, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 8762) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.16 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03000 18.87 36 2 3 11 betar_dot_Psi 0.03000 18.87 10 3 4 8 m_XC_cal_potential 0.02300 14.47 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.81 2 5 6 22 m_CD_softpart 0.00700 4.40 1 6 7 12 energy_eigen_values 0.00600 3.77 2 7 8 10 modified_gram_schmidt 0.00200 1.26 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 8762 )-th iteration 0.15900 / 1902.737 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8763 231 1 10 ---- TOTAL ENERGY FOR 8763 -TH ITER= -78.593268661434 edel = -0.102494D-01 : SOLVER = SUBMAT + RMM3 KI= 30.117659585278 HA= 271.422590431496 XC= -23.880427372782 LO= -566.965889900818 NL= 17.397527179701 EW= 193.315271415690 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 152, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8764 231 1 11 ---- TOTAL ENERGY FOR 8764 -TH ITER= -78.591595757379 edel = 0.167290D-02 : SOLVER = SUBMAT + RMM3 KI= 30.141265322431 HA= 272.092367500624 XC= -23.888755563334 LO= -567.664879737569 NL= 17.413135304777 EW= 193.315271415690 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2027, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8765 231 1 12 ---- TOTAL ENERGY FOR 8765 -TH ITER= -78.589835232403 edel = 0.176052D-02 : SOLVER = SUBMAT + RMM3 KI= 30.153524387883 HA= 271.944534026904 XC= -23.892209232661 LO= -567.531644089262 NL= 17.420688259042 EW= 193.315271415690 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2961, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8766 231 1 13 ---- TOTAL ENERGY FOR 8766 -TH ITER= -78.600171948697 edel = -0.103367D-01 : SOLVER = SUBMAT + RMM3 KI= 30.118508536084 HA= 270.731277426399 XC= -23.878652241961 LO= -566.295651203518 NL= 17.409074118607 EW= 193.315271415690 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4057, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8767 231 1 14 ---- TOTAL ENERGY FOR 8767 -TH ITER= -78.603902196453 edel = -0.373025D-02 : SOLVER = SUBMAT + RMM3 KI= 30.084986580591 HA= 269.653194233021 XC= -23.864851540573 LO= -565.185414001543 NL= 17.392911116362 EW= 193.315271415690 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3509, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8768 231 1 15 ---- TOTAL ENERGY FOR 8768 -TH ITER= -78.604509851374 edel = -0.607655D-03 : SOLVER = SUBMAT + RMM3 KI= 30.046237505063 HA= 268.994367939304 XC= -23.850362109269 LO= -564.474481839749 NL= 17.364457237586 EW= 193.315271415690 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2567, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8769 231 1 16 ---- TOTAL ENERGY FOR 8769 -TH ITER= -78.604410533145 edel = 0.993182D-04 : SOLVER = SUBMAT + RMM3 KI= 30.040026466072 HA= 268.894775870847 XC= -23.848415384130 LO= -564.373485589400 NL= 17.367416687776 EW= 193.315271415690 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8770 231 1 17 ---- TOTAL ENERGY FOR 8770 -TH ITER= -78.604818895536 edel = -0.408362D-03 : SOLVER = SUBMAT + RMM3 KI= 30.047799291320 HA= 269.229004110884 XC= -23.851852067693 LO= -564.715672467945 NL= 17.370630822206 EW= 193.315271415690 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8771 231 1 18 ---- TOTAL ENERGY FOR 8771 -TH ITER= -78.604807077096 edel = 0.118184D-04 : SOLVER = SUBMAT + RMM3 KI= 30.050881435628 HA= 269.345150044121 XC= -23.853002468273 LO= -564.836557263615 NL= 17.373449759352 EW= 193.315271415690 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8772 231 1 19 ---- TOTAL ENERGY FOR 8772 -TH ITER= -78.604831827237 edel = -0.247501D-04 : SOLVER = SUBMAT + RMM3 KI= 30.050058649955 HA= 269.311822735607 XC= -23.852520714567 LO= -564.803213716478 NL= 17.373749802556 EW= 193.315271415690 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8773 231 1 20 ---- TOTAL ENERGY FOR 8773 -TH ITER= -78.604844173555 edel = -0.123463D-04 : SOLVER = SUBMAT + RMM3 KI= 30.048949398437 HA= 269.273392652563 XC= -23.852049408697 LO= -564.763664542921 NL= 17.373256311373 EW= 193.315271415690 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8774 231 1 21 ---- TOTAL ENERGY FOR 8774 -TH ITER= -78.604849527496 edel = -0.535394D-05 : SOLVER = SUBMAT + RMM3 KI= 30.048026273442 HA= 269.239677819229 XC= -23.851682113970 LO= -564.728903952669 NL= 17.372761030781 EW= 193.315271415690 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8775 231 1 22 ---- TOTAL ENERGY FOR 8775 -TH ITER= -78.604850712158 edel = -0.118466D-05 : SOLVER = SUBMAT + RMM3 KI= 30.047556850761 HA= 269.217859673449 XC= -23.851489054036 LO= -564.706616398358 NL= 17.372566800337 EW= 193.315271415690 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8776 231 1 23 ---- TOTAL ENERGY FOR 8776 -TH ITER= -78.604850857329 edel = -0.145171D-06 : SOLVER = SUBMAT + RMM3 KI= 30.047260934039 HA= 269.207948170043 XC= -23.851376601153 LO= -564.696349271203 NL= 17.372394495254 EW= 193.315271415690 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8777 231 1 24 ---- TOTAL ENERGY FOR 8777 -TH ITER= -78.604850971816 edel = -0.114487D-06 : SOLVER = SUBMAT + RMM3 KI= 30.047231254899 HA= 269.207229546745 XC= -23.851372698850 LO= -564.695609619483 NL= 17.372399129182 EW= 193.315271415690 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8778 231 1 25 ---- TOTAL ENERGY FOR 8778 -TH ITER= -78.604851122894 edel = -0.151078D-06 : SOLVER = SUBMAT + RMM3 KI= 30.047259150824 HA= 269.208540893376 XC= -23.851383232348 LO= -564.696962082200 NL= 17.372422731763 EW= 193.315271415690 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8779 231 1 26 ---- TOTAL ENERGY FOR 8779 -TH ITER= -78.604851353038 edel = -0.230143D-06 : SOLVER = SUBMAT + RMM3 KI= 30.047462284849 HA= 269.217693819945 XC= -23.851462182065 LO= -564.706351632045 NL= 17.372534940588 EW= 193.315271415690 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8780 231 1 27 ---- TOTAL ENERGY FOR 8780 -TH ITER= -78.604851360760 edel = -0.772208D-08 : SOLVER = SUBMAT + RMM3 KI= 30.047399313093 HA= 269.215842470458 XC= -23.851437519386 LO= -564.704428298325 NL= 17.372501257710 EW= 193.315271415690 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 8780) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 24.26 8 1 2 8 m_XC_cal_potential 0.03300 19.53 2 2 3 11 betar_dot_Psi 0.03100 18.34 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02400 14.20 36 4 5 16 evolve_WFs_in_subspace 0.01300 7.69 2 5 6 22 m_CD_softpart 0.00700 4.14 1 6 7 12 energy_eigen_values 0.00400 2.37 2 7 8 10 modified_gram_schmidt 0.00300 1.78 2 8 9 23 m_CD_hardpart 0.00100 0.59 1 9 10 25 m_CD_mix_pulay 0.00100 0.59 1 10 Total cputime of ( 8780 )-th iteration 0.16900 / 1905.615 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8781 231 1 28 ---- TOTAL ENERGY FOR 8781 -TH ITER= -78.604851390244 edel = -0.294838D-07 : SOLVER = SUBMAT + RMM3 KI= 30.047445204293 HA= 269.218202858192 XC= -23.851455169817 LO= -564.706830376979 NL= 17.372514678377 EW= 193.315271415690 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 8781) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 24.54 8 1 2 11 betar_dot_Psi 0.03100 19.02 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 17.79 36 3 4 8 m_XC_cal_potential 0.02300 14.11 2 4 5 16 evolve_WFs_in_subspace 0.01600 9.82 2 5 6 22 m_CD_softpart 0.00700 4.29 1 6 7 12 energy_eigen_values 0.00600 3.68 2 7 8 10 modified_gram_schmidt 0.00200 1.23 2 8 9 25 m_CD_mix_pulay 0.00200 1.23 1 9 10 24 m_CD_convergence_check 0.00100 0.61 1 10 Total cputime of ( 8781 )-th iteration 0.16300 / 1905.778 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8782 231 1 29 ---- TOTAL ENERGY FOR 8782 -TH ITER= -78.604851402155 edel = -0.119119D-07 : SOLVER = SUBMAT + RMM3 KI= 30.047459791194 HA= 269.218753818882 XC= -23.851459985123 LO= -564.707391682381 NL= 17.372515239582 EW= 193.315271415690 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8783 231 1 30 ---- TOTAL ENERGY FOR 8783 -TH ITER= -78.604851405897 edel = -0.374128D-08 : SOLVER = SUBMAT + RMM3 KI= 30.047447962510 HA= 269.218398609755 XC= -23.851454971709 LO= -564.707024435305 NL= 17.372510013161 EW= 193.315271415690 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8784 231 1 31 ---- TOTAL ENERGY FOR 8784 -TH ITER= -78.604851407896 edel = -0.199886D-08 : SOLVER = SUBMAT + RMM3 KI= 30.047437760293 HA= 269.218142876284 XC= -23.851451244316 LO= -564.706756413167 NL= 17.372504197319 EW= 193.315271415690 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1999D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 8784 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.327104 5.376305 12.042812 0.000010 0.000000 0.001044 0.001044 !forc 2 11 9.921086 1.792102 33.079048 -0.000010 0.000000 -0.001044 0.001044 !forc 3 2 8.446666 5.376305 10.622761 -0.000043 0.000000 0.000844 0.000846 !forc 4 12 5.801524 1.792102 34.499099 0.000043 0.000000 -0.000844 0.000846 !forc 5 3 3.831635 1.792102 9.295649 -0.000037 0.000000 0.000777 0.000778 !forc 6 13 10.416555 5.376305 35.826210 0.000037 0.000000 -0.000777 0.000778 !forc 7 4 10.525721 1.792102 9.124674 -0.000017 0.000000 0.000738 0.000738 !forc 8 14 3.722470 5.376305 35.997186 0.000017 0.000000 -0.000738 0.000738 !forc 9 5 0.064811 1.792102 6.859076 -0.000021 0.000000 0.000590 0.000590 !forc 10 15 -0.127081 5.376305 38.280892 0.000021 0.000000 -0.000590 0.000590 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 40019 newldg = 13309 Ewald sum = 0.193113733803D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 8784) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 19.90 8 1 2 11 betar_dot_Psi 0.03600 17.48 12 2 3 13 m_ES_WF_in_Rspace(1) 0.03500 16.99 42 3 4 8 m_XC_cal_potential 0.03500 16.99 3 4 5 26 m_Force_term_drv_of_flmt 0.01600 7.77 1 5 6 16 evolve_WFs_in_subspace 0.01300 6.31 2 6 7 12 energy_eigen_values 0.01200 5.83 4 7 8 22 m_CD_softpart 0.00700 3.40 1 8 9 10 modified_gram_schmidt 0.00500 2.43 4 9 10 25 m_CD_mix_pulay 0.00100 0.49 1 10 Total cputime of ( 8784 )-th iteration 0.20600 / 1906.305 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8785 231 2 1 ---- TOTAL ENERGY FOR 8785 -TH ITER= -78.604876774215 edel = -0.253663D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.043967618913 HA= 269.017581182481 XC= -23.850021230433 LO= -564.301496764026 NL= 17.371358616332 EW= 193.113733802519 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 8785) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06000 22.99 6 1 2 17 decide_correction_vector 0.05500 21.07 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 16.86 54 3 4 15 m_ES_Vnonlocal_W 0.04200 16.09 8 4 5 20 prepare_Hloc_phi 0.03900 14.94 6 5 6 11 betar_dot_Psi 0.03100 11.88 10 6 7 8 m_XC_cal_potential 0.02400 9.20 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.36 2 8 9 22 m_CD_softpart 0.00700 2.68 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.30 6 10 Total cputime of ( 8785 )-th iteration 0.26100 / 1906.565 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8786 231 2 2 ---- TOTAL ENERGY FOR 8786 -TH ITER= -78.604876818093 edel = -0.438780D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.043848807491 HA= 269.008511223449 XC= -23.849982502796 LO= -564.292475632684 NL= 17.371487483928 EW= 193.113733802519 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8787 231 2 3 ---- TOTAL ENERGY FOR 8787 -TH ITER= -78.604876917659 edel = -0.995663D-07 : SOLVER = SUBMAT + RMM3 KI= 30.043905668598 HA= 269.010789480744 XC= -23.850006859406 LO= -564.294832536967 NL= 17.371533526853 EW= 193.113733802519 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 8 Subroutines ( 8787) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04200 26.58 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02800 17.72 36 2 3 11 betar_dot_Psi 0.02800 17.72 10 3 4 8 m_XC_cal_potential 0.02400 15.19 2 4 5 16 evolve_WFs_in_subspace 0.01200 7.59 2 5 6 22 m_CD_softpart 0.00700 4.43 1 6 7 10 modified_gram_schmidt 0.00400 2.53 2 7 8 12 energy_eigen_values 0.00400 2.53 2 8 Total cputime of ( 8787 )-th iteration 0.15800 / 1906.985 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8788 231 2 4 ---- TOTAL ENERGY FOR 8788 -TH ITER= -78.604877000939 edel = -0.832790D-07 : SOLVER = SUBMAT + RMM3 KI= 30.043956426648 HA= 269.013465608169 XC= -23.850024706888 LO= -564.297566170156 NL= 17.371558038769 EW= 193.113733802519 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8789 231 2 5 ---- TOTAL ENERGY FOR 8789 -TH ITER= -78.604877050612 edel = -0.496732D-07 : SOLVER = SUBMAT + RMM3 KI= 30.044039437631 HA= 269.018530819455 XC= -23.850055520966 LO= -564.302743444680 NL= 17.371617855429 EW= 193.113733802519 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8790 231 2 6 ---- TOTAL ENERGY FOR 8790 -TH ITER= -78.604877052892 edel = -0.228069D-08 : SOLVER = SUBMAT + RMM3 KI= 30.044040416687 HA= 269.018497413692 XC= -23.850054909421 LO= -564.302713754750 NL= 17.371619978381 EW= 193.113733802519 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8791 231 2 7 ---- TOTAL ENERGY FOR 8791 -TH ITER= -78.604877053266 edel = -0.374115D-09 : SOLVER = SUBMAT + RMM3 KI= 30.044045556783 HA= 269.018671905694 XC= -23.850056262086 LO= -564.302898518008 NL= 17.371626461833 EW= 193.113733802519 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.3741D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.966375790477D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 8791 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.327140 5.376305 12.046465 -0.000002 0.000000 0.000966 0.000966 !forc 2 11 9.921051 1.792102 33.075395 0.000002 0.000000 -0.000966 0.000966 !forc 3 2 8.446514 5.376305 10.625717 -0.000036 0.000000 0.000798 0.000799 !forc 4 12 5.801676 1.792102 34.496143 0.000036 0.000000 -0.000798 0.000799 !forc 5 3 3.831504 1.792102 9.298369 0.000005 0.000000 0.000756 0.000756 !forc 6 13 10.416686 5.376305 35.823491 -0.000005 0.000000 -0.000756 0.000756 !forc 7 4 10.525663 1.792102 9.127257 -0.000051 0.000000 0.000696 0.000698 !forc 8 14 3.722528 5.376305 35.994603 0.000051 0.000000 -0.000696 0.000698 !forc 9 5 0.064737 1.792102 6.861140 -0.000018 0.000000 0.000551 0.000551 !forc 10 15 -0.127007 5.376305 38.278828 0.000018 0.000000 -0.000551 0.000551 STRESS TENSOR KI 0.0042845644 0.0000000000 0.0000092967 0.0000000000 0.0043244288 0.0000000000 0.0000092967 0.0000000000 0.0043673312 STRESS TENSOR G1 -0.0004262235 -0.0000000000 -0.0000045644 -0.0000000000 -0.0004245615 0.0000000000 -0.0000045644 0.0000000000 -0.0004363228 STRESS TENSOR G2 0.0003020693 0.0000000000 0.0000030260 0.0000000000 0.0003019904 0.0000000000 0.0000030260 0.0000000000 0.0003081380 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014537734 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014537734 0.0000000000 -0.0000000000 0.0000000000 -0.0014537734 STRESS TENSOR XC -0.0015779276 -0.0000000000 -0.0000015384 -0.0000000000 -0.0015763445 0.0000000000 -0.0000015384 0.0000000000 -0.0015819582 STRESS TENSOR LO -0.1173118450 -0.0000000000 0.0010104638 -0.0000000000 -0.1193584489 0.0000000000 0.0010104638 0.0000000000 0.1128729606 STRESS TENSOR HA 0.0565378046 0.0000000000 -0.0003204569 0.0000000000 0.0573891059 0.0000000000 -0.0003204569 0.0000000000 -0.0558309689 STRESS TENSOR NL 0.0052596098 0.0000000000 -0.0000538213 0.0000000000 0.0052670775 0.0000000000 -0.0000538213 0.0000000000 0.0052297293 STRESS TENSOR EW 0.0527963090 0.0000000000 -0.0006443120 0.0000000000 0.0539669010 0.0000000000 -0.0006443120 0.0000000000 -0.0650593316 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000114849 0.0000000000 -0.0000003681 0.0000000000 0.0000127197 0.0000000000 -0.0000003681 0.0000000000 -0.0000022376 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000114849 0.0000000000 -0.0000003681 0.0000000000 0.0000127197 0.0000000000 -0.0000003681 0.0000000000 -0.0000022376 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.32713993 5.37630470 12.04646466 0.3035378 0.7500000 0.2669909 !ion 2 8.44651429 5.37630470 10.62571660 0.5912589 0.7500000 0.2356321 !ion 3 3.83150440 1.79210157 9.29836882 0.2686383 0.2500000 0.2060975 !ion 4 10.52566269 1.79210157 9.12725688 0.7364034 0.2500000 0.2024944 !ion 5 0.06473719 1.79210157 6.86114023 0.0051852 0.2500000 0.1519991 !ion 6 7.02400844 1.79210157 6.18496221 0.4914274 0.2500000 0.1372146 !ion 7 -0.00058196 5.37630470 4.19998975 0.0003642 0.7500000 0.0930438 !ion 8 7.17026639 5.37630470 3.59797942 0.5013984 0.7500000 0.0799083 !ion 9 3.39055059 5.37630470 1.30188590 0.2370540 0.7500000 0.0289362 !ion 10 10.93289774 5.37630470 1.28791351 0.7641049 0.7500000 0.0288381 !ion 11 9.92105053 1.79210157 33.07539505 0.6964622 0.2500000 0.7330091 !ion 12 5.80167617 1.79210157 34.49614310 0.4087411 0.2500000 0.7643679 !ion 13 10.41668606 5.37630470 35.82349089 0.7313617 0.7500000 0.7939025 !ion 14 3.72252777 5.37630470 35.99460283 0.2635966 0.7500000 0.7975056 !ion 15 -0.12700738 5.37630470 38.27882792 -0.0051852 0.7500000 0.8480009 !ion 16 7.22418201 5.37630470 38.93689750 0.5085726 0.7500000 0.8627854 !ion 17 -0.06168822 1.79210157 40.93997840 -0.0003642 0.2500000 0.9069562 !ion 18 7.07792406 1.79210157 41.52388029 0.4986016 0.2500000 0.9200917 !ion 19 10.85763987 1.79210157 43.81997381 0.7629460 0.2500000 0.9710638 !ion 20 3.31529272 1.79210157 43.83394620 0.2358951 0.2500000 0.9711619 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05875131 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.009540 0.020839 0.027789 0.075110 0.086412 0.102784 ik = 2 0.033651 0.046807 0.053455 0.103605 0.105066 0.134369 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.04100 8 2 3 11 betar_dot_Psi 0.03100 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02600 36 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01200 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00400 2 8 9 10 modified_gram_schmidt 0.00200 2 9 10 23 m_CD_hardpart 0.00100 1 10 11 30 m_CD_wd_chgq 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303538 0.750000 0.266991 4.3271 5.3763 12.0465 1 1 1 !** 2 0.591259 0.750000 0.235632 8.4465 5.3763 10.6257 1 1 1 !** 3 0.268638 0.250000 0.206097 3.8315 1.7921 9.2984 1 1 1 !** 4 0.736403 0.250000 0.202494 10.5257 1.7921 9.1273 1 1 1 !** 5 0.005185 0.250000 0.151999 0.0647 1.7921 6.8611 1 1 1 !** 6 0.491427 0.250000 0.137215 7.0240 1.7921 6.1850 1 1 1 !** 7 0.000364 0.750000 0.093044 -0.0006 5.3763 4.2000 1 1 1 !** 8 0.501398 0.750000 0.079908 7.1703 5.3763 3.5980 1 1 1 !** 9 0.237054 0.750000 0.028936 3.3906 5.3763 1.3019 1 1 1 !** 10 0.764105 0.750000 0.028838 10.9329 5.3763 1.2879 1 1 1 !** 11 0.696462 0.250000 0.733009 9.9211 1.7921 33.0754 1 1 1 !** 12 0.408741 0.250000 0.764368 5.8017 1.7921 34.4961 1 1 1 !** 13 0.731362 0.750000 0.793903 10.4167 5.3763 35.8235 1 1 1 !** 14 0.263597 0.750000 0.797506 3.7225 5.3763 35.9946 1 1 1 !** 15 -0.005185 0.750000 0.848001 -0.1270 5.3763 38.2788 1 1 1 !** 16 0.508573 0.750000 0.862785 7.2242 5.3763 38.9369 1 1 1 !** 17 -0.000364 0.250000 0.906956 -0.0617 1.7921 40.9400 1 1 1 !** 18 0.498602 0.250000 0.920092 7.0779 1.7921 41.5239 1 1 1 !** 19 0.762946 0.250000 0.971064 10.8576 1.7921 43.8200 1 1 1 !** 20 0.235895 0.250000 0.971162 3.3153 1.7921 43.8339 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.3104606435 -0.0000000000 -0.0181084440 b_vector -0.0000000000 7.1684062700 -0.0000000000 c_vector -0.0622701865 0.0000000000 45.1399681536 -- stress tensor obtained from iteration_unit_cell 231 -- -0.0000114849 0.0000000000 -0.0000003681 0.0000000000 0.0000127197 0.0000000000 -0.0000003681 0.0000000000 -0.0000022376 -- current cps and pos -- 4.3271399276 5.3763047025 12.0464646563 0.3035377833 0.7500000000 0.2669909117 8.4465142881 5.3763047025 10.6257166048 0.5912588945 0.7500000000 0.2356320533 3.8315043950 1.7921015675 9.2983688197 0.2686383212 0.2500000000 0.2060974746 10.5256626866 1.7921015675 9.1272568778 0.7364034125 0.2500000000 0.2024944273 0.0647371897 1.7921015675 6.8611402308 0.0051851721 0.2500000000 0.1519990910 7.0240084430 1.7921015675 6.1849622078 0.4914274247 0.2500000000 0.1372145672 -0.0005819626 5.3763047025 4.1999897532 0.0003642018 0.7500000000 0.0930438483 7.1702663942 5.3763047025 3.5979794200 0.5013984161 0.7500000000 0.0799083188 3.3905505875 5.3763047025 1.3018859046 0.2370540358 0.7500000000 0.0289361875 10.9328977402 5.3763047025 1.2879135071 0.7641049275 0.7500000000 0.0288380854 9.9210505294 1.7921015675 33.0753950533 0.6964622167 0.2500000000 0.7330090883 5.8016761690 1.7921015675 34.4961431048 0.4087411055 0.2500000000 0.7643679467 10.4166860620 5.3763047025 35.8234908899 0.7313616788 0.7500000000 0.7939025254 3.7225277705 5.3763047025 35.9946028318 0.2635965875 0.7500000000 0.7975055727 -0.1270073762 5.3763047025 38.2788279228 -0.0051851721 0.7500000000 0.8480009090 7.2241820141 5.3763047025 38.9368975018 0.5085725753 0.7500000000 0.8627854328 -0.0616882238 1.7921015675 40.9399784004 -0.0003642018 0.2500000000 0.9069561517 7.0779240629 1.7921015675 41.5238802896 0.4986015839 0.2500000000 0.9200916812 10.8576398695 1.7921015675 43.8199738051 0.7629459642 0.2500000000 0.9710638125 3.3152927169 1.7921015675 43.8339462025 0.2358950725 0.2500000000 0.9711619146 -- max. stress : 0.0000127197 -- -- force acting on the unit cell -- a_vector -0.0001643475 -0.0000000000 -0.0000052274 b_vector 0.0000000000 0.0000911801 0.0000000000 c_vector -0.0000159015 0.0000000000 -0.0001009828 !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0001711346 -0.0000000000 0.0000712818 b_vector -0.0000000000 -0.0000284814 0.0000000000 c_vector 0.0002123942 0.0000000000 -0.0092702241 max: 0.0092702241 -- new lattice -- a_vector 14.3106317782 -0.0000000000 -0.0180371622 b_vector -0.0000000000 7.1683777886 -0.0000000000 c_vector -0.0620577922 0.0000000000 45.1306979296 -- new cps and pos -- 4.3272485808 5.3762833415 12.0440112275 0.3035377833 0.7500000000 0.2669909117 8.4466655198 5.3762833415 10.6235743889 0.5912588945 0.7500000000 0.2356320533 3.8315941423 1.7920944472 9.2964773990 0.2686383212 0.2500000000 0.2060974746 10.5258317194 1.7920944472 9.1254322012 0.7364034125 0.2500000000 0.2024944273 0.0647703608 1.7920944472 6.8597315348 0.0051851721 0.2500000000 0.1519990910 7.0241216868 1.7920944472 6.1837252278 0.4914274247 0.2500000000 0.1372145672 -0.0005621383 5.3762833415 4.1991272418 0.0003642018 0.7500000000 0.0930438483 7.1703691729 5.3762833415 3.5972743925 0.5013984161 0.7500000000 0.0799083188 3.3905973016 5.3762833415 1.3016345572 0.2370540358 0.7500000000 0.0289361875 10.9330346300 5.3762833415 1.2877006383 0.7641049275 0.7500000000 0.0288380854 9.9213254052 1.7920944472 33.0686495399 0.6964622167 0.2500000000 0.7330090883 5.8019084661 1.7920944472 34.4890863785 0.4087411055 0.2500000000 0.7643679467 10.4169798437 5.3762833415 35.8161833683 0.7313616788 0.7500000000 0.7939025254 3.7227422666 5.3762833415 35.9872285661 0.2635965875 0.7500000000 0.7975055727 -0.1268281530 5.3762833415 38.2709663948 -0.0051851721 0.7500000000 0.8480009090 7.2244522991 5.3762833415 38.9289355395 0.5085725753 0.7500000000 0.8627854328 -0.0614956539 1.7920944472 40.9315706877 -0.0003642018 0.2500000000 0.9069561517 7.0782048130 1.7920944472 41.5153863748 0.4986015839 0.2500000000 0.9200916812 10.8579766843 1.7920944472 43.8110262101 0.7629459642 0.2500000000 0.9710638125 3.3155393559 1.7920944472 43.8249601290 0.2358950725 0.2500000000 0.9711619146 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4391 0.0000 0.0002 14.3106 -0.0000 -0.0621 0.0000 0.8765 0.0000 -0.0000 7.1684 0.0000 0.0006 -0.0000 0.1392 -0.0180 -0.0000 45.1307 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.31064 a2= 7.16838 a3= 45.13074 a.u. a = 90.00000 b = 90.15100 g = 90.00000 deg. axis angle 19.47170 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4391 0.0000 0.0002 14.3106 -0.0000 -0.0621 0.0000 0.8765 0.0000 -0.0000 7.1684 0.0000 0.0006 -0.0000 0.1392 -0.0180 -0.0000 45.1307 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.327248581 5.376283341 12.044011227 0.000000000 2 8.446665520 5.376283341 10.623574389 0.000000000 3 3.831594142 1.792094447 9.296477399 0.000000000 4 10.525831719 1.792094447 9.125432201 0.000000000 5 0.064770361 1.792094447 6.859731535 0.000000000 6 7.024121687 1.792094447 6.183725228 0.000000000 7 -0.000562138 5.376283341 4.199127242 0.000000000 8 7.170369173 5.376283341 3.597274393 0.000000000 9 3.390597302 5.376283341 1.301634557 0.000000000 10 10.933034630 5.376283341 1.287700638 0.000000000 11 9.921325405 1.792094447 33.068649540 0.000000000 12 5.801908466 1.792094447 34.489086378 0.000000000 13 10.416979844 5.376283341 35.816183368 0.000000000 14 3.722742267 5.376283341 35.987228566 0.000000000 15 -0.126828153 5.376283341 38.270966395 0.000000000 16 7.224452299 5.376283341 38.928935539 0.000000000 17 -0.061495654 1.792094447 40.931570688 0.000000000 18 7.078204813 1.792094447 41.515386375 0.000000000 19 10.857976684 1.792094447 43.811026210 0.000000000 20 3.315539356 1.792094447 43.824960129 0.000000000 === Symmetrized internal coordinates === 1 0.303537783 0.750000000 0.266990912 2 0.591258895 0.750000000 0.235632053 3 0.268638321 0.250000000 0.206097475 4 0.736403412 0.250000000 0.202494427 5 0.005185172 0.250000000 0.151999091 6 0.491427425 0.250000000 0.137214567 7 0.000364202 0.750000000 0.093043848 8 0.501398416 0.750000000 0.079908319 9 0.237054036 0.750000000 0.028936188 10 0.764104928 0.750000000 0.028838085 11 0.696462217 0.250000000 0.733009088 12 0.408741105 0.250000000 0.764367947 13 0.731361679 0.750000000 0.793902525 14 0.263596588 0.750000000 0.797505573 15 -0.005185172 0.750000000 0.848000909 16 0.508572575 0.750000000 0.862785433 17 -0.000364202 0.250000000 0.906956152 18 0.498601584 0.250000000 0.920091681 19 0.762945964 0.250000000 0.971063812 20 0.235895072 0.250000000 0.971161915 === Lattice parameters === a ,b ,c = 14.31064315 7.16837779 45.13074060 Bohr alpha,beta,gamma = 90.00000000 90.15100129 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 3.5842 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 3.5842 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 58 KNXP,KNYP,KNZP = 19 10 58 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 58 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5037 40009 40009 !pwBS kgp_reduced = 40009 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 40009 !kgp = 40009 !kgp_reduced = 40009 !|| ista_kngp, iend_kngp = 1, 2001, mp_kngp = 2001, kngp = 40009 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 778 n_rGpv = 19 10 58 mmdim = 38 20 116 !pwBS: g_list size = 38 20 116 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 209371904 189475456 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 186609856 213903168 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1097 -0.3287 0.0695 -0.2500 -0.3750 0.5000 0.5000 2 -0.1097 -0.1096 0.0695 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5026 5026 6205 !# JJT(=sum(iba)) = 9998 MEAN GRV = 3.99976603 !# pwbs kg_gamma = 0 ! iba( 1) = 4972, nbase( 4972, 1) = 6205 ! iba( 2) = 5026, nbase( 5026, 2) = 5675 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2001, mp_kgpm = 2001, kgpm = 40009 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4972 <> !|| ik = 2 iba( 2) = 5026 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002062332987 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2062332987D-02 alf = 2.166667 aamin = 13.000000 ! kg = 40009 newldg = 13305 Ewald sum = 0.193049961836D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 14 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.84400 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 15 m_ES_Vnonlocal_W 0.04100 8 3 4 11 betar_dot_Psi 0.03700 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03100 42 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 4 m_PP_local_part 0.01300 1 8 9 16 evolve_WFs_in_subspace 0.01200 2 9 10 12 energy_eigen_values 0.01000 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00500 4 12 13 23 m_CD_hardpart 0.00100 1 13 14 30 m_CD_wd_chgq 0.00100 1 14 <> ---- iteration(total, unitcell, ionic, elelctronic) = 8792 232 1 1 ---- TOTAL ENERGY FOR 8792 -TH ITER= -48.800900304469 edel = 0.298040D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.580565529695 HA= 204.969386256058 XC= -21.977313555542 LO= -494.068965653771 NL= 17.645465282855 EW= 193.049961836236 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 807, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 8792) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05700 22.09 6 1 2 17 decide_correction_vector 0.05400 20.93 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.28 54 3 4 15 m_ES_Vnonlocal_W 0.04100 15.89 8 4 5 20 prepare_Hloc_phi 0.03900 15.12 6 5 6 11 betar_dot_Psi 0.02900 11.24 10 6 7 8 m_XC_cal_potential 0.02400 9.30 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.43 2 8 9 22 m_CD_softpart 0.00800 3.10 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.71 6 10 Total cputime of ( 8792 )-th iteration 0.25800 / 1908.939 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8793 232 1 2 ---- TOTAL ENERGY FOR 8793 -TH ITER= -75.844295009224 edel = -0.270434D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.630467644858 HA= 291.896762405224 XC= -24.226069545747 LO= -589.839254122150 NL= 20.643836772355 EW= 193.049961836236 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 96, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8794 232 1 3 ---- TOTAL ENERGY FOR 8794 -TH ITER= -77.719836974951 edel = -0.187554D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.650519647817 HA= 286.449969385231 XC= -24.373902269330 LO= -584.086833402248 NL= 19.590447827344 EW= 193.049961836236 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8795 232 1 4 ---- TOTAL ENERGY FOR 8795 -TH ITER= -78.190928030061 edel = -0.471091D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.220086926954 HA= 282.652581947283 XC= -24.278718373105 LO= -579.728380054959 NL= 18.893539687530 EW= 193.049961836236 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8796 232 1 5 ---- TOTAL ENERGY FOR 8796 -TH ITER= -78.446471499160 edel = -0.255543D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.310928297097 HA= 278.629192144163 XC= -23.954571126869 LO= -574.102592379086 NL= 17.620609729300 EW= 193.049961836236 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8797 232 1 6 ---- TOTAL ENERGY FOR 8797 -TH ITER= -78.472691104052 edel = -0.262196D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.317379324493 HA= 278.046971551440 XC= -23.954302050522 LO= -573.522679715477 NL= 17.589977949778 EW= 193.049961836236 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8798 232 1 7 ---- TOTAL ENERGY FOR 8798 -TH ITER= -78.516777616384 edel = -0.440865D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.322138487518 HA= 276.415221269463 XC= -23.956624531666 LO= -571.844097118296 NL= 17.496622440361 EW= 193.049961836236 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8799 232 1 8 ---- TOTAL ENERGY FOR 8799 -TH ITER= -78.530500604749 edel = -0.137230D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.282488123988 HA= 275.841841075921 XC= -23.941868983831 LO= -571.219846070931 NL= 17.456923413869 EW= 193.049961836236 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 44, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 8799) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.07300 26.55 6 1 2 17 decide_correction_vector 0.06000 21.82 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 15.27 54 3 4 15 m_ES_Vnonlocal_W 0.04000 14.55 8 4 5 20 prepare_Hloc_phi 0.03700 13.45 6 5 6 11 betar_dot_Psi 0.03100 11.27 10 6 7 8 m_XC_cal_potential 0.02400 8.73 2 7 8 16 evolve_WFs_in_subspace 0.01300 4.73 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.36 6 9 10 22 m_CD_softpart 0.00700 2.55 1 10 Total cputime of ( 8799 )-th iteration 0.27500 / 1910.768 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8800 232 1 9 ---- TOTAL ENERGY FOR 8800 -TH ITER= -78.572040748427 edel = -0.415401D-01 : SOLVER = SUBMAT + RMM3 KI= 30.182540264150 HA= 273.377423180728 XC= -23.903532087693 LO= -568.703798700495 NL= 17.425364758646 EW= 193.049961836236 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 904, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 8800) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.32 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03200 20.25 36 2 3 11 betar_dot_Psi 0.02800 17.72 10 3 4 8 m_XC_cal_potential 0.02400 15.19 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.23 2 5 6 22 m_CD_softpart 0.00700 4.43 1 6 7 12 energy_eigen_values 0.00600 3.80 2 7 8 10 modified_gram_schmidt 0.00200 1.27 2 8 9 25 m_CD_mix_pulay 0.00100 0.63 1 9 Total cputime of ( 8800 )-th iteration 0.15800 / 1910.926 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8801 232 1 10 ---- TOTAL ENERGY FOR 8801 -TH ITER= -78.583772582204 edel = -0.117318D-01 : SOLVER = SUBMAT + RMM3 KI= 30.129014274015 HA= 272.081761597167 XC= -23.884134779374 LO= -567.361390444493 NL= 17.401014934246 EW= 193.049961836236 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 73, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8802 232 1 11 ---- TOTAL ENERGY FOR 8802 -TH ITER= -78.587282983363 edel = -0.351040D-02 : SOLVER = SUBMAT + RMM3 KI= 30.145056885087 HA= 272.230870499539 XC= -23.890242318434 LO= -567.535466218161 NL= 17.412536332369 EW= 193.049961836236 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2399, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8803 232 1 12 ---- TOTAL ENERGY FOR 8803 -TH ITER= -78.591596732640 edel = -0.431375D-02 : SOLVER = SUBMAT + RMM3 KI= 30.147072912584 HA= 271.104693746671 XC= -23.890362310235 LO= -566.418335362071 NL= 17.415372444175 EW= 193.049961836236 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3286, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8804 232 1 13 ---- TOTAL ENERGY FOR 8804 -TH ITER= -78.600572068775 edel = -0.897534D-02 : SOLVER = SUBMAT + RMM3 KI= 30.114425326326 HA= 270.013264838253 XC= -23.877439112182 LO= -565.305683001028 NL= 17.404898043620 EW= 193.049961836236 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4206, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8805 232 1 14 ---- TOTAL ENERGY FOR 8805 -TH ITER= -78.602660633903 edel = -0.208857D-02 : SOLVER = SUBMAT + RMM3 KI= 30.063983469239 HA= 268.593770786081 XC= -23.856559212692 LO= -563.838382865474 NL= 17.384565352708 EW= 193.049961836236 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3911, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8806 232 1 15 ---- TOTAL ENERGY FOR 8806 -TH ITER= -78.603110378227 edel = -0.449744D-03 : SOLVER = SUBMAT + RMM3 KI= 30.047344580491 HA= 268.344040950035 XC= -23.851054508730 LO= -563.566358220461 NL= 17.372954984202 EW= 193.049961836236 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1969, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8807 232 1 16 ---- TOTAL ENERGY FOR 8807 -TH ITER= -78.604555654969 edel = -0.144528D-02 : SOLVER = SUBMAT + RMM3 KI= 30.046976673273 HA= 268.917230060548 XC= -23.850634915690 LO= -564.138762636909 NL= 17.370673327574 EW= 193.049961836236 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1560, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8808 232 1 17 ---- TOTAL ENERGY FOR 8808 -TH ITER= -78.604671271072 edel = -0.115616D-03 : SOLVER = SUBMAT + RMM3 KI= 30.045970201943 HA= 268.991126216691 XC= -23.850692352872 LO= -564.212120381508 NL= 17.371083208439 EW= 193.049961836236 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8809 232 1 18 ---- TOTAL ENERGY FOR 8809 -TH ITER= -78.604617973424 edel = 0.532976D-04 : SOLVER = SUBMAT + RMM3 KI= 30.054639676864 HA= 269.208373074628 XC= -23.854538284730 LO= -564.437982627170 NL= 17.374928350749 EW= 193.049961836236 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8810 232 1 19 ---- TOTAL ENERGY FOR 8810 -TH ITER= -78.604690612593 edel = -0.726392D-04 : SOLVER = SUBMAT + RMM3 KI= 30.052585707583 HA= 269.180265453522 XC= -23.853596109691 LO= -564.407481332389 NL= 17.373573832147 EW= 193.049961836236 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8811 232 1 20 ---- TOTAL ENERGY FOR 8811 -TH ITER= -78.604828663248 edel = -0.138051D-03 : SOLVER = SUBMAT + RMM3 KI= 30.049505232757 HA= 269.070523119004 XC= -23.852271107939 LO= -564.295857273450 NL= 17.373309530145 EW= 193.049961836236 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8812 232 1 21 ---- TOTAL ENERGY FOR 8812 -TH ITER= -78.604860958703 edel = -0.322955D-04 : SOLVER = SUBMAT + RMM3 KI= 30.046660227818 HA= 268.980996568763 XC= -23.851125826081 LO= -564.203394746142 NL= 17.372040980703 EW= 193.049961836236 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8813 232 1 22 ---- TOTAL ENERGY FOR 8813 -TH ITER= -78.604864226001 edel = -0.326730D-05 : SOLVER = SUBMAT + RMM3 KI= 30.046066485153 HA= 268.952208866467 XC= -23.850886910458 LO= -564.174277956216 NL= 17.372063452817 EW= 193.049961836236 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8814 232 1 23 ---- TOTAL ENERGY FOR 8814 -TH ITER= -78.604864865423 edel = -0.639422D-06 : SOLVER = SUBMAT + RMM3 KI= 30.045915857501 HA= 268.941884381229 XC= -23.850817394065 LO= -564.163731502619 NL= 17.371921956294 EW= 193.049961836236 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8815 232 1 24 ---- TOTAL ENERGY FOR 8815 -TH ITER= -78.604865626395 edel = -0.760971D-06 : SOLVER = SUBMAT + RMM3 KI= 30.046156337694 HA= 268.946054723984 XC= -23.850917891077 LO= -564.168188655912 NL= 17.372068022680 EW= 193.049961836236 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8816 232 1 25 ---- TOTAL ENERGY FOR 8816 -TH ITER= -78.604865981635 edel = -0.355240D-06 : SOLVER = SUBMAT + RMM3 KI= 30.046282676633 HA= 268.950131419893 XC= -23.850972545556 LO= -564.172425543942 NL= 17.372156175101 EW= 193.049961836236 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8817 232 1 26 ---- TOTAL ENERGY FOR 8817 -TH ITER= -78.604866158902 edel = -0.177267D-06 : SOLVER = SUBMAT + RMM3 KI= 30.046339492639 HA= 268.954186020028 XC= -23.850994707227 LO= -564.176551882035 NL= 17.372193081457 EW= 193.049961836236 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8818 232 1 27 ---- TOTAL ENERGY FOR 8818 -TH ITER= -78.604866251920 edel = -0.930172D-07 : SOLVER = SUBMAT + RMM3 KI= 30.046415171107 HA= 268.959875203136 XC= -23.851021581757 LO= -564.182302926174 NL= 17.372206045533 EW= 193.049961836236 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8819 232 1 28 ---- TOTAL ENERGY FOR 8819 -TH ITER= -78.604866296511 edel = -0.445914D-07 : SOLVER = SUBMAT + RMM3 KI= 30.046362731512 HA= 268.957625907322 XC= -23.851001235067 LO= -564.179995341287 NL= 17.372179804774 EW= 193.049961836236 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 8819) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 23.98 8 1 2 11 betar_dot_Psi 0.03000 17.54 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 16.37 36 3 4 8 m_XC_cal_potential 0.02300 13.45 2 4 5 10 modified_gram_schmidt 0.01400 8.19 2 5 6 16 evolve_WFs_in_subspace 0.01300 7.60 2 6 7 22 m_CD_softpart 0.00700 4.09 1 7 8 12 energy_eigen_values 0.00600 3.51 2 8 9 25 m_CD_mix_pulay 0.00200 1.17 1 9 Total cputime of ( 8819 )-th iteration 0.17100 / 1913.955 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8820 232 1 29 ---- TOTAL ENERGY FOR 8820 -TH ITER= -78.604866315613 edel = -0.191023D-07 : SOLVER = SUBMAT + RMM3 KI= 30.046346944853 HA= 268.956623712330 XC= -23.850994179570 LO= -564.178967840403 NL= 17.372163210941 EW= 193.049961836236 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 8820) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.95 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03000 18.99 36 2 3 11 betar_dot_Psi 0.03000 18.99 10 3 4 8 m_XC_cal_potential 0.02400 15.19 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.23 2 5 6 22 m_CD_softpart 0.00700 4.43 1 6 7 12 energy_eigen_values 0.00500 3.16 2 7 8 10 modified_gram_schmidt 0.00200 1.27 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 10 25 m_CD_mix_pulay 0.00100 0.63 1 10 Total cputime of ( 8820 )-th iteration 0.15800 / 1914.113 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8821 232 1 30 ---- TOTAL ENERGY FOR 8821 -TH ITER= -78.604866331144 edel = -0.155304D-07 : SOLVER = SUBMAT + RMM3 KI= 30.046356924632 HA= 268.957441004704 XC= -23.850997651761 LO= -564.179799770321 NL= 17.372171325365 EW= 193.049961836236 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8822 232 1 31 ---- TOTAL ENERGY FOR 8822 -TH ITER= -78.604866344880 edel = -0.137367D-07 : SOLVER = SUBMAT + RMM3 KI= 30.046357604964 HA= 268.956986497975 XC= -23.850998194869 LO= -564.179350702943 NL= 17.372176613757 EW= 193.049961836236 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8823 232 1 32 ---- TOTAL ENERGY FOR 8823 -TH ITER= -78.604866347762 edel = -0.288156D-08 : SOLVER = SUBMAT + RMM3 KI= 30.046351005107 HA= 268.956893751988 XC= -23.850995166339 LO= -564.179250245493 NL= 17.372172470739 EW= 193.049961836236 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8824 232 1 33 ---- TOTAL ENERGY FOR 8824 -TH ITER= -78.604866356830 edel = -0.906839D-08 : SOLVER = SUBMAT + RMM3 KI= 30.046356020288 HA= 268.957117161266 XC= -23.850997424305 LO= -564.179478331541 NL= 17.372174381226 EW= 193.049961836236 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8825 232 1 34 ---- TOTAL ENERGY FOR 8825 -TH ITER= -78.604866350949 edel = 0.588095D-08 : SOLVER = SUBMAT + RMM3 KI= 30.046350713264 HA= 268.956955833325 XC= -23.850995253078 LO= -564.179311995632 NL= 17.372172514935 EW= 193.049961836236 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8826 232 1 35 ---- TOTAL ENERGY FOR 8826 -TH ITER= -78.604866361731 edel = -0.107814D-07 : SOLVER = SUBMAT + RMM3 KI= 30.046350666569 HA= 268.956970674664 XC= -23.850995233112 LO= -564.179327058935 NL= 17.372172752847 EW= 193.049961836236 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8827 232 1 36 ---- TOTAL ENERGY FOR 8827 -TH ITER= -78.604866362101 edel = -0.370392D-09 : SOLVER = SUBMAT + RMM3 KI= 30.046348403036 HA= 268.956941793698 XC= -23.850994265248 LO= -564.179296150678 NL= 17.372172020856 EW= 193.049961836236 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.3704D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.100525375059D-02 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 8827 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.327249 5.376283 12.044011 0.000007 0.000000 0.001005 0.001005 !forc 2 11 9.921325 1.792094 33.068650 -0.000007 0.000000 -0.001005 0.001005 !forc 3 2 8.446666 5.376283 10.623574 -0.000041 0.000000 0.000825 0.000826 !forc 4 12 5.801908 1.792094 34.489086 0.000041 0.000000 -0.000825 0.000826 !forc 5 3 3.831594 1.792094 9.296477 -0.000014 0.000000 0.000769 0.000769 !forc 6 13 10.416980 5.376283 35.816183 0.000014 0.000000 -0.000769 0.000769 !forc 7 4 10.525832 1.792094 9.125432 -0.000040 0.000000 0.000726 0.000727 !forc 8 14 3.722742 5.376283 35.987229 0.000040 0.000000 -0.000726 0.000727 !forc 9 5 0.064770 1.792094 6.859732 -0.000016 0.000000 0.000570 0.000570 !forc 10 15 -0.126828 5.376283 38.270966 0.000016 0.000000 -0.000570 0.000570 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 40009 newldg = 13305 Ewald sum = 0.192852273700D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 8827) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 20.00 8 1 2 8 m_XC_cal_potential 0.03500 17.07 3 2 3 11 betar_dot_Psi 0.03400 16.59 12 3 4 13 m_ES_WF_in_Rspace(1) 0.03100 15.12 42 4 5 26 m_Force_term_drv_of_flmt 0.01500 7.32 1 5 6 16 evolve_WFs_in_subspace 0.01400 6.83 2 6 7 12 energy_eigen_values 0.01100 5.37 4 7 8 22 m_CD_softpart 0.00700 3.41 1 8 9 10 modified_gram_schmidt 0.00400 1.95 4 9 10 25 m_CD_mix_pulay 0.00200 0.98 1 10 Total cputime of ( 8827 )-th iteration 0.20500 / 1915.273 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8828 232 2 1 ---- TOTAL ENERGY FOR 8828 -TH ITER= -78.604890921366 edel = -0.245593D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.043055070489 HA= 268.761748711315 XC= -23.849635405955 LO= -563.783408675755 NL= 17.371075678731 EW= 192.852273699809 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 8828) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06000 23.17 6 1 2 17 decide_correction_vector 0.05500 21.24 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.22 54 3 4 15 m_ES_Vnonlocal_W 0.04200 16.22 8 4 5 20 prepare_Hloc_phi 0.03800 14.67 6 5 6 11 betar_dot_Psi 0.03100 11.97 10 6 7 8 m_XC_cal_potential 0.02400 9.27 2 7 8 16 evolve_WFs_in_subspace 0.01200 4.63 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.70 6 9 10 22 m_CD_softpart 0.00700 2.70 1 10 Total cputime of ( 8828 )-th iteration 0.25900 / 1915.532 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8829 232 2 2 ---- TOTAL ENERGY FOR 8829 -TH ITER= -78.604890984741 edel = -0.633746D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.042937838370 HA= 268.752272088335 XC= -23.849597488715 LO= -563.773978524229 NL= 17.371201401688 EW= 192.852273699809 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 8829) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.07100 25.91 6 1 2 17 decide_correction_vector 0.05700 20.80 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 15.69 54 3 4 15 m_ES_Vnonlocal_W 0.04100 14.96 8 4 5 20 prepare_Hloc_phi 0.04000 14.60 6 5 6 11 betar_dot_Psi 0.03000 10.95 10 6 7 8 m_XC_cal_potential 0.02300 8.39 2 7 8 16 evolve_WFs_in_subspace 0.01300 4.74 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00900 3.28 6 9 10 22 m_CD_softpart 0.00800 2.92 1 10 Total cputime of ( 8829 )-th iteration 0.27400 / 1915.807 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8830 232 2 3 ---- TOTAL ENERGY FOR 8830 -TH ITER= -78.604891076315 edel = -0.915744D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042989354053 HA= 268.754252089381 XC= -23.849620113659 LO= -563.776028400010 NL= 17.371242294111 EW= 192.852273699809 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 8 Subroutines ( 8830) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04200 25.93 8 1 2 11 betar_dot_Psi 0.03000 18.52 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 17.90 36 3 4 8 m_XC_cal_potential 0.02400 14.81 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.64 2 5 6 22 m_CD_softpart 0.00700 4.32 1 6 7 12 energy_eigen_values 0.00600 3.70 2 7 8 10 modified_gram_schmidt 0.00200 1.23 2 8 Total cputime of ( 8830 )-th iteration 0.16200 / 1915.968 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8831 232 2 4 ---- TOTAL ENERGY FOR 8831 -TH ITER= -78.604891148252 edel = -0.719366D-07 : SOLVER = SUBMAT + RMM3 KI= 30.043038498795 HA= 268.756886106725 XC= -23.849637487899 LO= -563.778718921254 NL= 17.371266955571 EW= 192.852273699809 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 8831) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 26.11 8 1 2 11 betar_dot_Psi 0.03000 19.11 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 18.47 36 3 4 8 m_XC_cal_potential 0.02400 15.29 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.28 2 5 6 22 m_CD_softpart 0.00700 4.46 1 6 7 12 energy_eigen_values 0.00500 3.18 2 7 8 10 modified_gram_schmidt 0.00200 1.27 2 8 9 23 m_CD_hardpart 0.00100 0.64 1 9 Total cputime of ( 8831 )-th iteration 0.15700 / 1916.125 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8832 232 2 5 ---- TOTAL ENERGY FOR 8832 -TH ITER= -78.604891199198 edel = -0.509457D-07 : SOLVER = SUBMAT + RMM3 KI= 30.043118466890 HA= 268.761899213615 XC= -23.849667224087 LO= -563.783837215847 NL= 17.371321860423 EW= 192.852273699809 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8833 232 2 6 ---- TOTAL ENERGY FOR 8833 -TH ITER= -78.604891201389 edel = -0.219184D-08 : SOLVER = SUBMAT + RMM3 KI= 30.043115932642 HA= 268.761854745280 XC= -23.849665205834 LO= -563.783793186056 NL= 17.371322812770 EW= 192.852273699809 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8834 232 2 7 ---- TOTAL ENERGY FOR 8834 -TH ITER= -78.604891201633 edel = -0.244015D-09 : SOLVER = SUBMAT + RMM3 KI= 30.043118878724 HA= 268.761945485061 XC= -23.849665821300 LO= -563.783892109634 NL= 17.371328665706 EW= 192.852273699809 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.2440D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.949003156300D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 8834 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.327272 5.376283 12.047530 -0.000007 0.000000 0.000949 0.000949 !forc 2 11 9.921302 1.792094 33.065131 0.000007 0.000000 -0.000949 0.000949 !forc 3 2 8.446522 5.376283 10.626462 -0.000032 0.000000 0.000792 0.000793 !forc 4 12 5.802052 1.792094 34.486199 0.000032 0.000000 -0.000792 0.000793 !forc 5 3 3.831544 1.792094 9.299170 0.000006 0.000000 0.000751 0.000751 !forc 6 13 10.417030 5.376283 35.813491 -0.000006 0.000000 -0.000751 0.000751 !forc 7 4 10.525693 1.792094 9.127974 -0.000048 0.000000 0.000682 0.000684 !forc 8 14 3.722881 5.376283 35.984686 0.000048 0.000000 -0.000682 0.000684 !forc 9 5 0.064716 1.792094 6.861726 -0.000018 0.000000 0.000546 0.000546 !forc 10 15 -0.126774 5.376283 38.268972 0.000018 0.000000 -0.000546 0.000546 STRESS TENSOR KI 0.0042853052 0.0000000000 0.0000092885 0.0000000000 0.0043252141 -0.0000000000 0.0000092885 -0.0000000000 0.0043679664 STRESS TENSOR G1 -0.0004263140 -0.0000000000 -0.0000045653 -0.0000000000 -0.0004246525 0.0000000000 -0.0000045653 0.0000000000 -0.0004364083 STRESS TENSOR G2 0.0003021316 0.0000000000 0.0000030266 0.0000000000 0.0003020534 -0.0000000000 0.0000030266 -0.0000000000 0.0003081967 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014540318 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014540318 0.0000000000 -0.0000000000 0.0000000000 -0.0014540318 STRESS TENSOR XC -0.0015782142 -0.0000000000 -0.0000015386 -0.0000000000 -0.0015766308 0.0000000000 -0.0000015386 0.0000000000 -0.0015822434 STRESS TENSOR LO -0.1172222320 -0.0000000000 0.0010093995 -0.0000000000 -0.1192694840 -0.0000000000 0.0010093995 -0.0000000000 0.1127819935 STRESS TENSOR HA 0.0564933340 0.0000000000 -0.0003198653 0.0000000000 0.0573449337 0.0000000000 -0.0003198653 0.0000000000 -0.0557862128 STRESS TENSOR NL 0.0052605206 0.0000000000 -0.0000538675 0.0000000000 0.0052679752 -0.0000000000 -0.0000538675 -0.0000000000 0.0052307522 STRESS TENSOR EW 0.0527496981 0.0000000000 -0.0006437982 0.0000000000 0.0539206221 0.0000000000 -0.0006437982 0.0000000000 -0.0650146838 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000115882 0.0000000000 -0.0000003817 0.0000000000 0.0000126303 0.0000000000 -0.0000003817 0.0000000000 -0.0000024279 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000115882 0.0000000000 -0.0000003817 0.0000000000 0.0000126303 0.0000000000 -0.0000003817 0.0000000000 -0.0000024279 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.32727210 5.37628334 12.04752954 0.3035398 0.7500000 0.2670689 !ion 2 8.44652170 5.37628334 10.62646161 0.5912491 0.7500000 0.2356960 !ion 3 3.83154407 1.79209445 9.29917007 0.2686351 0.2500000 0.2061571 !ion 4 10.52569260 1.79209445 9.12797448 0.7363939 0.2500000 0.2025508 !ion 5 0.06471601 1.79209445 6.86172604 0.0051816 0.2500000 0.1520433 !ion 6 7.02402126 1.79209445 6.18550647 0.4914206 0.2500000 0.1372540 !ion 7 -0.00061222 5.37628334 4.20034101 0.0003608 0.7500000 0.0930707 !ion 8 7.17032722 5.37628334 3.59823832 0.5013956 0.7500000 0.0799297 !ion 9 3.39057675 5.37628334 1.30203778 0.2370526 0.7500000 0.0289451 !ion 10 10.93306015 5.37628334 1.28806487 0.7641067 0.7500000 0.0288462 !ion 11 9.92130188 1.79209445 33.06513123 0.6964602 0.2500000 0.7329311 !ion 12 5.80205229 1.79209445 34.48619916 0.4087509 0.2500000 0.7643040 !ion 13 10.41702992 5.37628334 35.81349070 0.7313649 0.7500000 0.7938429 !ion 14 3.72288139 5.37628334 35.98468628 0.2636061 0.7500000 0.7974492 !ion 15 -0.12677380 5.37628334 38.26897189 -0.0051816 0.7500000 0.8479567 !ion 16 7.22455273 5.37628334 38.92715430 0.5085794 0.7500000 0.8627460 !ion 17 -0.06144557 1.79209445 40.93035692 -0.0003608 0.2500000 0.9069293 !ion 18 7.07824676 1.79209445 41.51442245 0.4986044 0.2500000 0.9200703 !ion 19 10.85799724 1.79209445 43.81062299 0.7629474 0.2500000 0.9710549 !ion 20 3.31551383 1.79209445 43.82459589 0.2358933 0.2500000 0.9711538 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05994162 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.009594 0.020882 0.027831 0.075161 0.086461 0.102831 ik = 2 0.033699 0.046847 0.053497 0.103654 0.105119 0.134451 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.04300 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02600 36 3 4 11 betar_dot_Psi 0.02600 10 4 5 26 m_Force_term_drv_of_flmt 0.01500 1 5 6 16 evolve_WFs_in_subspace 0.01200 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00500 2 8 9 23 m_CD_hardpart 0.00100 1 9 10 10 modified_gram_schmidt 0.00100 2 10 11 30 m_CD_wd_chgq 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303540 0.750000 0.267069 4.3273 5.3763 12.0475 1 1 1 !** 2 0.591249 0.750000 0.235696 8.4465 5.3763 10.6265 1 1 1 !** 3 0.268635 0.250000 0.206157 3.8315 1.7921 9.2992 1 1 1 !** 4 0.736394 0.250000 0.202551 10.5257 1.7921 9.1280 1 1 1 !** 5 0.005182 0.250000 0.152043 0.0647 1.7921 6.8617 1 1 1 !** 6 0.491421 0.250000 0.137254 7.0240 1.7921 6.1855 1 1 1 !** 7 0.000361 0.750000 0.093071 -0.0006 5.3763 4.2003 1 1 1 !** 8 0.501396 0.750000 0.079930 7.1703 5.3763 3.5982 1 1 1 !** 9 0.237053 0.750000 0.028945 3.3906 5.3763 1.3020 1 1 1 !** 10 0.764107 0.750000 0.028846 10.9331 5.3763 1.2881 1 1 1 !** 11 0.696460 0.250000 0.732931 9.9213 1.7921 33.0651 1 1 1 !** 12 0.408751 0.250000 0.764304 5.8021 1.7921 34.4862 1 1 1 !** 13 0.731365 0.750000 0.793843 10.4170 5.3763 35.8135 1 1 1 !** 14 0.263606 0.750000 0.797449 3.7229 5.3763 35.9847 1 1 1 !** 15 -0.005182 0.750000 0.847957 -0.1268 5.3763 38.2690 1 1 1 !** 16 0.508579 0.750000 0.862746 7.2246 5.3763 38.9272 1 1 1 !** 17 -0.000361 0.250000 0.906929 -0.0614 1.7921 40.9304 1 1 1 !** 18 0.498604 0.250000 0.920070 7.0782 1.7921 41.5144 1 1 1 !** 19 0.762947 0.250000 0.971055 10.8580 1.7921 43.8106 1 1 1 !** 20 0.235893 0.250000 0.971154 3.3155 1.7921 43.8246 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.3106317782 -0.0000000000 -0.0180371622 b_vector -0.0000000000 7.1683777886 -0.0000000000 c_vector -0.0620577922 0.0000000000 45.1306979296 -- stress tensor obtained from iteration_unit_cell 232 -- -0.0000115882 0.0000000000 -0.0000003817 0.0000000000 0.0000126303 0.0000000000 -0.0000003817 0.0000000000 -0.0000024279 -- current cps and pos -- 4.3272721011 5.3762833415 12.0475295370 0.3035397649 0.7500000000 0.2670688708 8.4465216974 5.3762833415 10.6264616057 0.5912491219 0.7500000000 0.2356960240 3.8315440684 1.7920944472 9.2991700673 0.2686350809 0.2500000000 0.2061571371 10.5256925997 1.7920944472 9.1279744827 0.7363939353 0.2500000000 0.2025507550 0.0647160094 1.7920944472 6.8617260393 0.0051815658 0.2500000000 0.1520432835 7.0240212559 1.7920944472 6.1855064671 0.4914205779 0.2500000000 0.1372540329 -0.0006122227 5.3762833415 4.2003410078 0.0003608186 0.7500000000 0.0930707414 7.1703272231 5.3762833415 3.5982383194 0.5013955773 0.7500000000 0.0799296762 3.3905767471 5.3762833415 1.3020377791 0.2370526382 0.7500000000 0.0289451215 10.9330601542 5.3762833415 1.2880648741 0.7641067461 0.7500000000 0.0288461569 9.9213018848 1.7920944472 33.0651312303 0.6964602351 0.2500000000 0.7329311292 5.8020522885 1.7920944472 34.4861991616 0.4087508781 0.2500000000 0.7643039760 10.4170299175 5.3762833415 35.8134907000 0.7313649191 0.7500000000 0.7938428629 3.7228813862 5.3762833415 35.9846862846 0.2636060647 0.7500000000 0.7974492450 -0.1267738016 5.3762833415 38.2689718902 -0.0051815658 0.7500000000 0.8479567165 7.2245527300 5.3762833415 38.9271543002 0.5085794221 0.7500000000 0.8627459671 -0.0614455696 1.7920944472 40.9303569218 -0.0003608186 0.2500000000 0.9069292586 7.0782467628 1.7920944472 41.5144224479 0.4986044227 0.2500000000 0.9200703238 10.8579972388 1.7920944472 43.8106229882 0.7629473618 0.2500000000 0.9710548785 3.3155138317 1.7920944472 43.8245958932 0.2358932539 0.2500000000 0.9711538431 -- max. stress : 0.0000126303 -- -- force acting on the unit cell -- a_vector -0.0001658277 -0.0000000000 -0.0000054191 b_vector 0.0000000000 0.0000905387 0.0000000000 c_vector -0.0000165090 0.0000000000 -0.0001095490 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0002237314 0.0000000000 0.0000789220 b_vector -0.0000000000 -0.0000527449 0.0000000000 c_vector 0.0002351972 0.0000000000 -0.0101176737 max: 0.0101176737 -- new lattice -- a_vector 14.3108555095 -0.0000000000 -0.0179582403 b_vector -0.0000000000 7.1683250437 -0.0000000000 c_vector -0.0618225951 0.0000000000 45.1205802559 -- new cps and pos -- 4.3274028263 5.3762437828 12.0448513772 0.3035397649 0.7500000000 0.2670688708 8.4467094134 5.3762437828 10.6241235728 0.5912491219 0.7500000000 0.2356960240 3.8316526581 1.7920812609 9.2971054379 0.2686350809 0.2500000000 0.2061571371 10.5259049935 1.7920812609 9.1259832579 0.7363939353 0.2500000000 0.2025507550 0.0647529288 1.7920812609 6.8601881240 0.0051815658 0.2500000000 0.1520432835 7.0241634839 1.7920812609 6.1841565594 0.4914205779 0.2500000000 0.1372540329 -0.0005902520 5.3762437828 4.1993993768 0.0003608186 0.7500000000 0.0930707414 7.1704582003 5.3762437828 3.5974691882 0.5013955773 0.7500000000 0.0799296762 3.3906365910 5.3762437828 1.3017636305 0.2370526382 0.7500000000 0.0289451215 10.9332378934 5.3762437828 1.2878333229 0.7641067461 0.7500000000 0.0288461569 9.9216300881 1.7920812609 33.0577706384 0.6964602351 0.2500000000 0.7329311292 5.8023235011 1.7920812609 34.4784984428 0.4087508781 0.2500000000 0.7643039760 10.4173802564 5.3762437828 35.8055165777 0.7313649191 0.7500000000 0.7938428629 3.7231279210 5.3762437828 35.9766387577 0.2636060647 0.7500000000 0.7974492450 -0.1265755239 5.3762437828 38.2603921319 -0.0051815658 0.7500000000 0.8479567165 7.2248694305 5.3762437828 38.9184654562 0.5085794221 0.7500000000 0.8627459671 -0.0612323431 1.7920812609 40.9211808790 -0.0003608186 0.2500000000 0.9069292586 7.0785747142 1.7920812609 41.5051528274 0.4986044227 0.2500000000 0.9200703238 10.8583963234 1.7920812609 43.8008583851 0.7629473618 0.2500000000 0.9710548785 3.3157950210 1.7920812609 43.8147886927 0.2358932539 0.2500000000 0.9711538431 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4391 0.0000 0.0002 14.3109 -0.0000 -0.0618 0.0000 0.8765 0.0000 -0.0000 7.1683 0.0000 0.0006 -0.0000 0.1393 -0.0180 -0.0000 45.1206 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.31087 a2= 7.16833 a3= 45.12062 a.u. a = 90.00000 b = 90.15040 g = 90.00000 deg. axis angle 19.47614 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4391 0.0000 0.0002 14.3109 -0.0000 -0.0618 0.0000 0.8765 0.0000 -0.0000 7.1683 0.0000 0.0006 -0.0000 0.1393 -0.0180 -0.0000 45.1206 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.327402826 5.376243783 12.044851377 0.000000000 2 8.446709413 5.376243783 10.624123573 0.000000000 3 3.831652658 1.792081261 9.297105438 0.000000000 4 10.525904993 1.792081261 9.125983258 0.000000000 5 0.064752929 1.792081261 6.860188124 0.000000000 6 7.024163484 1.792081261 6.184156559 0.000000000 7 -0.000590252 5.376243783 4.199399377 0.000000000 8 7.170458200 5.376243783 3.597469188 0.000000000 9 3.390636591 5.376243783 1.301763631 0.000000000 10 10.933237893 5.376243783 1.287833323 0.000000000 11 9.921630088 1.792081261 33.057770638 0.000000000 12 5.802323501 1.792081261 34.478498443 0.000000000 13 10.417380256 5.376243783 35.805516578 0.000000000 14 3.723127921 5.376243783 35.976638758 0.000000000 15 -0.126575524 5.376243783 38.260392132 0.000000000 16 7.224869431 5.376243783 38.918465456 0.000000000 17 -0.061232343 1.792081261 40.921180879 0.000000000 18 7.078574714 1.792081261 41.505152827 0.000000000 19 10.858396323 1.792081261 43.800858385 0.000000000 20 3.315795021 1.792081261 43.814788693 0.000000000 === Symmetrized internal coordinates === 1 0.303539765 0.750000000 0.267068871 2 0.591249122 0.750000000 0.235696024 3 0.268635081 0.250000000 0.206157137 4 0.736393935 0.250000000 0.202550755 5 0.005181566 0.250000000 0.152043284 6 0.491420578 0.250000000 0.137254033 7 0.000360819 0.750000000 0.093070741 8 0.501395577 0.750000000 0.079929676 9 0.237052638 0.750000000 0.028945122 10 0.764106746 0.750000000 0.028846157 11 0.696460235 0.250000000 0.732931129 12 0.408750878 0.250000000 0.764303976 13 0.731364919 0.750000000 0.793842863 14 0.263606065 0.750000000 0.797449245 15 -0.005181566 0.750000000 0.847956716 16 0.508579422 0.750000000 0.862745967 17 -0.000360819 0.250000000 0.906929259 18 0.498604423 0.250000000 0.920070324 19 0.762947362 0.250000000 0.971054878 20 0.235893254 0.250000000 0.971153843 === Lattice parameters === a ,b ,c = 14.31086678 7.16832504 45.12062261 Bohr alpha,beta,gamma = 90.00000000 90.15040319 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 3.5842 0.0000 1.0000 0.0000 0.5000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 3.5842 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 58 KNXP,KNYP,KNZP = 19 10 58 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 58 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5029 39997 39997 !pwBS kgp_reduced = 39997 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 39997 !kgp = 39997 !kgp_reduced = 39997 !|| ista_kngp, iend_kngp = 1, 2000, mp_kngp = 2000, kngp = 39997 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 778 n_rGpv = 19 10 58 mmdim = 38 20 116 !pwBS: g_list size = 38 20 116 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 209345152 189373248 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 209289664 209289856 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1097 -0.3287 0.0695 -0.2500 -0.3750 0.5000 0.5000 2 -0.1097 -0.1096 0.0695 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5026 5026 6205 !# JJT(=sum(iba)) = 9996 MEAN GRV = 3.99971175 !# pwbs kg_gamma = 0 ! iba( 1) = 4970, nbase( 4970, 1) = 6205 ! iba( 2) = 5026, nbase( 5026, 2) = 5675 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2000, mp_kgpm = 2000, kgpm = 39997 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4970 <> !|| ik = 2 iba( 2) = 5026 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002062778337 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2062778337D-02 alf = 2.166667 aamin = 13.000000 ! kg = 39997 newldg = 13305 Ewald sum = 0.192782844163D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 14 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.84200 1 1 2 8 m_XC_cal_potential 0.08700 4 2 3 15 m_ES_Vnonlocal_W 0.04300 8 3 4 11 betar_dot_Psi 0.03200 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03000 42 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01500 1 7 8 4 m_PP_local_part 0.01300 1 8 9 16 evolve_WFs_in_subspace 0.01200 2 9 10 12 energy_eigen_values 0.01000 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00300 4 12 13 23 m_CD_hardpart 0.00100 1 13 14 30 m_CD_wd_chgq 0.00100 1 14 <> ---- iteration(total, unitcell, ionic, elelctronic) = 8835 233 1 1 ---- TOTAL ENERGY FOR 8835 -TH ITER= -48.719185382830 edel = 0.298857D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.552213246926 HA= 203.797398963501 XC= -21.973790480995 LO= -492.523340448112 NL= 17.645489172725 EW= 192.782844163126 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 744, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 8835) >> no id subroutine name time(sec) r(%) count no(2) 1 17 decide_correction_vector 0.05700 21.92 6 1 2 21 evolve_WFs_in_subspace 0.05700 21.92 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 16.54 54 3 4 15 m_ES_Vnonlocal_W 0.04100 15.77 8 4 5 20 prepare_Hloc_phi 0.04000 15.38 6 5 6 11 betar_dot_Psi 0.03100 11.92 10 6 7 8 m_XC_cal_potential 0.02400 9.23 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.00 2 8 9 22 m_CD_softpart 0.00800 3.08 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.69 6 10 Total cputime of ( 8835 )-th iteration 0.26000 / 1917.914 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8836 233 1 2 ---- TOTAL ENERGY FOR 8836 -TH ITER= -75.848925302657 edel = -0.271297D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.621034598935 HA= 291.546712171393 XC= -24.223900774574 LO= -589.225531469277 NL= 20.649916007741 EW= 192.782844163126 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 79, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8837 233 1 3 ---- TOTAL ENERGY FOR 8837 -TH ITER= -77.726444941884 edel = -0.187752D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.646638060113 HA= 286.213508837276 XC= -24.375823747058 LO= -583.583790727702 NL= 19.590178472361 EW= 192.782844163126 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8838 233 1 4 ---- TOTAL ENERGY FOR 8838 -TH ITER= -78.187311806400 edel = -0.460867D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.216821269921 HA= 282.562844476014 XC= -24.278483158522 LO= -579.362513212705 NL= 18.891174655765 EW= 192.782844163126 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8839 233 1 5 ---- TOTAL ENERGY FOR 8839 -TH ITER= -78.446101251012 edel = -0.258789D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.313033109525 HA= 278.392369539026 XC= -23.955380008125 LO= -573.603157964228 NL= 17.624189909664 EW= 192.782844163126 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8840 233 1 6 ---- TOTAL ENERGY FOR 8840 -TH ITER= -78.473175651821 edel = -0.270744D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.319955909136 HA= 277.773934318674 XC= -23.955199670025 LO= -572.987823593857 NL= 17.593113221125 EW= 192.782844163126 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8841 233 1 7 ---- TOTAL ENERGY FOR 8841 -TH ITER= -78.517240669657 edel = -0.440650D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.317944444134 HA= 276.135256456737 XC= -23.955248879618 LO= -571.291729772995 NL= 17.493692918959 EW= 192.782844163126 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8842 233 1 8 ---- TOTAL ENERGY FOR 8842 -TH ITER= -78.529415614920 edel = -0.121749D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.285810816464 HA= 275.622351540488 XC= -23.943126853091 LO= -570.737962956383 NL= 17.460667674477 EW= 192.782844163126 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8843 233 1 9 ---- TOTAL ENERGY FOR 8843 -TH ITER= -78.568849891188 edel = -0.394343D-01 : SOLVER = SUBMAT + RMM3 KI= 30.187025408193 HA= 273.334915136038 XC= -23.904986074832 LO= -568.400202414186 NL= 17.431553890474 EW= 192.782844163126 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 973, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 8843) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.16 8 1 2 11 betar_dot_Psi 0.03000 18.87 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 16.98 36 3 4 8 m_XC_cal_potential 0.02500 15.72 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.81 2 5 6 22 m_CD_softpart 0.00700 4.40 1 6 7 12 energy_eigen_values 0.00500 3.14 2 7 8 10 modified_gram_schmidt 0.00300 1.89 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 8843 )-th iteration 0.15900 / 1919.888 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8844 233 1 10 ---- TOTAL ENERGY FOR 8844 -TH ITER= -78.581571657317 edel = -0.127218D-01 : SOLVER = SUBMAT + RMM3 KI= 30.131497828322 HA= 271.960429389821 XC= -23.884763792248 LO= -566.976734215987 NL= 17.405154969650 EW= 192.782844163126 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 286, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8845 233 1 11 ---- TOTAL ENERGY FOR 8845 -TH ITER= -78.587806887721 edel = -0.623523D-02 : SOLVER = SUBMAT + RMM3 KI= 30.141872997590 HA= 271.888832915574 XC= -23.888924691069 LO= -566.925276813590 NL= 17.412844540648 EW= 192.782844163126 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2747, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8846 233 1 12 ---- TOTAL ENERGY FOR 8846 -TH ITER= -78.593042804532 edel = -0.523592D-02 : SOLVER = SUBMAT + RMM3 KI= 30.138325605725 HA= 270.469762548336 XC= -23.887234836513 LO= -565.504779622458 NL= 17.408039337251 EW= 192.782844163126 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3583, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8847 233 1 13 ---- TOTAL ENERGY FOR 8847 -TH ITER= -78.601244837719 edel = -0.820203D-02 : SOLVER = SUBMAT + RMM3 KI= 30.104762478845 HA= 269.405171604939 XC= -23.873849652533 LO= -564.418406686668 NL= 17.398233254572 EW= 192.782844163126 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4000, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8848 233 1 14 ---- TOTAL ENERGY FOR 8848 -TH ITER= -78.602173251781 edel = -0.928414D-03 : SOLVER = SUBMAT + RMM3 KI= 30.063986172472 HA= 268.359259741489 XC= -23.856500088779 LO= -563.338545807957 NL= 17.386782567868 EW= 192.782844163126 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3938, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8849 233 1 15 ---- TOTAL ENERGY FOR 8849 -TH ITER= -78.602710912046 edel = -0.537660D-03 : SOLVER = SUBMAT + RMM3 KI= 30.048165512685 HA= 268.097953517657 XC= -23.851250117539 LO= -563.056089395027 NL= 17.375665407051 EW= 192.782844163126 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1769, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 8849) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 23.67 8 1 2 11 betar_dot_Psi 0.03000 17.75 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 17.16 36 3 4 8 m_XC_cal_potential 0.02400 14.20 2 4 5 10 modified_gram_schmidt 0.01300 7.69 2 5 6 16 evolve_WFs_in_subspace 0.01300 7.69 2 6 7 22 m_CD_softpart 0.00700 4.14 1 7 8 12 energy_eigen_values 0.00500 2.96 2 8 9 25 m_CD_mix_pulay 0.00100 0.59 1 9 Total cputime of ( 8849 )-th iteration 0.16900 / 1920.851 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8850 233 1 16 ---- TOTAL ENERGY FOR 8850 -TH ITER= -78.604589277851 edel = -0.187837D-02 : SOLVER = SUBMAT + RMM3 KI= 30.054397468733 HA= 268.870178357948 XC= -23.853426719088 LO= -563.834490344605 NL= 17.375907796035 EW= 192.782844163126 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1542, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 8850) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.79 8 1 2 11 betar_dot_Psi 0.03000 18.87 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 17.61 36 3 4 8 m_XC_cal_potential 0.02400 15.09 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.18 2 5 6 22 m_CD_softpart 0.00700 4.40 1 6 7 12 energy_eigen_values 0.00600 3.77 2 7 8 10 modified_gram_schmidt 0.00200 1.26 2 8 9 25 m_CD_mix_pulay 0.00100 0.63 1 9 Total cputime of ( 8850 )-th iteration 0.15900 / 1921.011 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8851 233 1 17 ---- TOTAL ENERGY FOR 8851 -TH ITER= -78.604679175819 edel = -0.898980D-04 : SOLVER = SUBMAT + RMM3 KI= 30.049782734135 HA= 268.883151482081 XC= -23.852039847194 LO= -563.841663519258 NL= 17.373245811292 EW= 192.782844163126 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8852 233 1 18 ---- TOTAL ENERGY FOR 8852 -TH ITER= -78.604670724152 edel = 0.845167D-05 : SOLVER = SUBMAT + RMM3 KI= 30.053815845371 HA= 268.947409770677 XC= -23.854178419978 LO= -563.909210109642 NL= 17.374648026296 EW= 192.782844163126 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8853 233 1 19 ---- TOTAL ENERGY FOR 8853 -TH ITER= -78.604719758438 edel = -0.490343D-04 : SOLVER = SUBMAT + RMM3 KI= 30.050858904369 HA= 268.899880832073 XC= -23.852908848890 LO= -563.858039480545 NL= 17.372644671429 EW= 192.782844163126 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8854 233 1 20 ---- TOTAL ENERGY FOR 8854 -TH ITER= -78.604835242584 edel = -0.115484D-03 : SOLVER = SUBMAT + RMM3 KI= 30.048784701392 HA= 268.816333068384 XC= -23.851975643315 LO= -563.773861988922 NL= 17.373040456751 EW= 192.782844163126 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8855 233 1 21 ---- TOTAL ENERGY FOR 8855 -TH ITER= -78.604867752538 edel = -0.325100D-04 : SOLVER = SUBMAT + RMM3 KI= 30.045048812399 HA= 268.697705680704 XC= -23.850468639987 LO= -563.651352416385 NL= 17.371354647605 EW= 192.782844163126 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8856 233 1 22 ---- TOTAL ENERGY FOR 8856 -TH ITER= -78.604872335981 edel = -0.458344D-05 : SOLVER = SUBMAT + RMM3 KI= 30.045296032866 HA= 268.687222683632 XC= -23.850577884745 LO= -563.641600901480 NL= 17.371943570621 EW= 192.782844163126 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8857 233 1 23 ---- TOTAL ENERGY FOR 8857 -TH ITER= -78.604873931089 edel = -0.159511D-05 : SOLVER = SUBMAT + RMM3 KI= 30.045304372342 HA= 268.676243036654 XC= -23.850563792060 LO= -563.630493134783 NL= 17.371791423632 EW= 192.782844163126 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8858 233 1 24 ---- TOTAL ENERGY FOR 8858 -TH ITER= -78.604874655266 edel = -0.724177D-06 : SOLVER = SUBMAT + RMM3 KI= 30.045553495339 HA= 268.681458357589 XC= -23.850663983797 LO= -563.635993650154 NL= 17.371926962630 EW= 192.782844163126 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8859 233 1 25 ---- TOTAL ENERGY FOR 8859 -TH ITER= -78.604875157461 edel = -0.502195D-06 : SOLVER = SUBMAT + RMM3 KI= 30.045609394139 HA= 268.687180727197 XC= -23.850690067113 LO= -563.641781305105 NL= 17.371961930296 EW= 192.782844163126 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8860 233 1 26 ---- TOTAL ENERGY FOR 8860 -TH ITER= -78.604875312868 edel = -0.155407D-06 : SOLVER = SUBMAT + RMM3 KI= 30.045572046659 HA= 268.690480028378 XC= -23.850674912020 LO= -563.645047751324 NL= 17.371951112312 EW= 192.782844163126 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8861 233 1 27 ---- TOTAL ENERGY FOR 8861 -TH ITER= -78.604875436350 edel = -0.123482D-06 : SOLVER = SUBMAT + RMM3 KI= 30.045689534039 HA= 268.698058778881 XC= -23.850716344209 LO= -563.652723750668 NL= 17.371972182481 EW= 192.782844163126 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8862 233 1 28 ---- TOTAL ENERGY FOR 8862 -TH ITER= -78.604875473673 edel = -0.373229D-07 : SOLVER = SUBMAT + RMM3 KI= 30.045688755961 HA= 268.697512866817 XC= -23.850716705250 LO= -563.652178769040 NL= 17.371974214713 EW= 192.782844163126 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8863 233 1 29 ---- TOTAL ENERGY FOR 8863 -TH ITER= -78.604875500643 edel = -0.269696D-07 : SOLVER = SUBMAT + RMM3 KI= 30.045659749096 HA= 268.695056008743 XC= -23.850705672997 LO= -563.649685389268 NL= 17.371955640658 EW= 192.782844163126 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8864 233 1 30 ---- TOTAL ENERGY FOR 8864 -TH ITER= -78.604875520333 edel = -0.196897D-07 : SOLVER = SUBMAT + RMM3 KI= 30.045635749947 HA= 268.695271422226 XC= -23.850695108083 LO= -563.649880544668 NL= 17.371948797120 EW= 192.782844163126 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8865 233 1 31 ---- TOTAL ENERGY FOR 8865 -TH ITER= -78.604875527582 edel = -0.724884D-08 : SOLVER = SUBMAT + RMM3 KI= 30.045630105442 HA= 268.694961904541 XC= -23.850692907041 LO= -563.649569361891 NL= 17.371950568242 EW= 192.782844163126 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8866 233 1 32 ---- TOTAL ENERGY FOR 8866 -TH ITER= -78.604875530606 edel = -0.302407D-08 : SOLVER = SUBMAT + RMM3 KI= 30.045625297386 HA= 268.694435191050 XC= -23.850691148878 LO= -563.649038608020 NL= 17.371949574731 EW= 192.782844163126 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8867 233 1 33 ---- TOTAL ENERGY FOR 8867 -TH ITER= -78.604875533036 edel = -0.243071D-08 : SOLVER = SUBMAT + RMM3 KI= 30.045627084774 HA= 268.694529055544 XC= -23.850691960600 LO= -563.649134466312 NL= 17.371950590432 EW= 192.782844163126 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8868 233 1 34 ---- TOTAL ENERGY FOR 8868 -TH ITER= -78.604875533966 edel = -0.929560D-09 : SOLVER = SUBMAT + RMM3 KI= 30.045626846358 HA= 268.694725792014 XC= -23.850691817989 LO= -563.649331506347 NL= 17.371950988871 EW= 192.782844163126 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.9296D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.993625146168D-03 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 8868 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.327403 5.376244 12.044851 -0.000001 0.000000 0.000994 0.000994 !forc 2 11 9.921630 1.792081 33.057771 0.000001 0.000000 -0.000994 0.000994 !forc 3 2 8.446709 5.376244 10.624124 -0.000035 0.000000 0.000821 0.000822 !forc 4 12 5.802324 1.792081 34.478498 0.000035 0.000000 -0.000821 0.000822 !forc 5 3 3.831653 1.792081 9.297105 -0.000019 0.000000 0.000765 0.000765 !forc 6 13 10.417380 5.376244 35.805517 0.000019 0.000000 -0.000765 0.000765 !forc 7 4 10.525905 1.792081 9.125983 -0.000035 0.000000 0.000715 0.000715 !forc 8 14 3.723128 5.376244 35.976639 0.000035 0.000000 -0.000715 0.000715 !forc 9 5 0.064753 1.792081 6.860188 -0.000015 0.000000 0.000567 0.000568 !forc 10 15 -0.126576 5.376244 38.260392 0.000015 0.000000 -0.000567 0.000568 STRESS TENSOR KI 0.0042864048 0.0000000000 0.0000093030 0.0000000000 0.0043263785 0.0000000000 0.0000093030 0.0000000000 0.0043695887 STRESS TENSOR G1 -0.0004263857 -0.0000000000 -0.0000045643 -0.0000000000 -0.0004247204 0.0000000000 -0.0000045643 0.0000000000 -0.0004365069 STRESS TENSOR G2 0.0003021854 0.0000000000 0.0000030259 0.0000000000 0.0003021046 -0.0000000000 0.0000030259 -0.0000000000 0.0003082687 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014544207 0.0000000000 0.0000000000 0.0000000000 -0.0014544207 0.0000000000 0.0000000000 0.0000000000 -0.0014544207 STRESS TENSOR XC -0.0015786209 -0.0000000000 -0.0000015384 -0.0000000000 -0.0015770365 0.0000000000 -0.0000015384 0.0000000000 -0.0015826589 STRESS TENSOR LO -0.1172192389 0.0000000000 0.0010080771 0.0000000000 -0.1192675248 0.0000000000 0.0010080771 0.0000000000 0.1127792828 STRESS TENSOR HA 0.0564910726 -0.0000000000 -0.0003192296 -0.0000000000 0.0573429988 -0.0000000000 -0.0003192296 -0.0000000000 -0.0557840531 STRESS TENSOR NL 0.0052619072 -0.0000000000 -0.0000538554 -0.0000000000 0.0052694135 0.0000000000 -0.0000538554 0.0000000000 0.0052320911 STRESS TENSOR EW 0.0527470366 -0.0000000000 -0.0006431375 -0.0000000000 0.0539186558 -0.0000000000 -0.0006431375 -0.0000000000 -0.0650160605 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000114387 -0.0000000000 -0.0000003808 -0.0000000000 0.0000128852 -0.0000000000 -0.0000003808 -0.0000000000 -0.0000018099 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000114387 -0.0000000000 -0.0000003808 -0.0000000000 0.0000128852 -0.0000000000 -0.0000003808 -0.0000000000 -0.0000018099 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.32740283 5.37624378 12.04485138 0.3035398 0.7500000 0.2670689 !ion 2 8.44670941 5.37624378 10.62412357 0.5912491 0.7500000 0.2356960 !ion 3 3.83165266 1.79208126 9.29710544 0.2686351 0.2500000 0.2061571 !ion 4 10.52590499 1.79208126 9.12598326 0.7363939 0.2500000 0.2025508 !ion 5 0.06475293 1.79208126 6.86018812 0.0051816 0.2500000 0.1520433 !ion 6 7.02416348 1.79208126 6.18415656 0.4914206 0.2500000 0.1372540 !ion 7 -0.00059025 5.37624378 4.19939938 0.0003608 0.7500000 0.0930707 !ion 8 7.17045820 5.37624378 3.59746919 0.5013956 0.7500000 0.0799297 !ion 9 3.39063659 5.37624378 1.30176363 0.2370526 0.7500000 0.0289451 !ion 10 10.93323789 5.37624378 1.28783332 0.7641067 0.7500000 0.0288462 !ion 11 9.92163009 1.79208126 33.05777064 0.6964602 0.2500000 0.7329311 !ion 12 5.80232350 1.79208126 34.47849844 0.4087509 0.2500000 0.7643040 !ion 13 10.41738026 5.37624378 35.80551658 0.7313649 0.7500000 0.7938429 !ion 14 3.72312792 5.37624378 35.97663876 0.2636061 0.7500000 0.7974492 !ion 15 -0.12657552 5.37624378 38.26039213 -0.0051816 0.7500000 0.8479567 !ion 16 7.22486943 5.37624378 38.91846546 0.5085794 0.7500000 0.8627460 !ion 17 -0.06123234 1.79208126 40.92118088 -0.0003608 0.2500000 0.9069293 !ion 18 7.07857471 1.79208126 41.50515283 0.4986044 0.2500000 0.9200703 !ion 19 10.85839632 1.79208126 43.80085839 0.7629474 0.2500000 0.9710549 !ion 20 3.31579502 1.79208126 43.81478869 0.2358933 0.2500000 0.9711538 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.07152027 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.009628 0.020944 0.027897 0.075212 0.086518 0.102894 ik = 2 0.033751 0.046919 0.053564 0.103711 0.105172 0.135186 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.04000 8 2 3 11 betar_dot_Psi 0.03100 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02800 36 4 5 26 m_Force_term_drv_of_flmt 0.01500 1 5 6 16 evolve_WFs_in_subspace 0.01300 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00600 2 8 9 10 modified_gram_schmidt 0.00200 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 23 m_CD_hardpart 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303540 0.750000 0.267069 4.3274 5.3762 12.0449 1 1 1 !** 2 0.591249 0.750000 0.235696 8.4467 5.3762 10.6241 1 1 1 !** 3 0.268635 0.250000 0.206157 3.8317 1.7921 9.2971 1 1 1 !** 4 0.736394 0.250000 0.202551 10.5259 1.7921 9.1260 1 1 1 !** 5 0.005182 0.250000 0.152043 0.0648 1.7921 6.8602 1 1 1 !** 6 0.491421 0.250000 0.137254 7.0242 1.7921 6.1842 1 1 1 !** 7 0.000361 0.750000 0.093071 -0.0006 5.3762 4.1994 1 1 1 !** 8 0.501396 0.750000 0.079930 7.1705 5.3762 3.5975 1 1 1 !** 9 0.237053 0.750000 0.028945 3.3906 5.3762 1.3018 1 1 1 !** 10 0.764107 0.750000 0.028846 10.9332 5.3762 1.2878 1 1 1 !** 11 0.696460 0.250000 0.732931 9.9216 1.7921 33.0578 1 1 1 !** 12 0.408751 0.250000 0.764304 5.8023 1.7921 34.4785 1 1 1 !** 13 0.731365 0.750000 0.793843 10.4174 5.3762 35.8055 1 1 1 !** 14 0.263606 0.750000 0.797449 3.7231 5.3762 35.9766 1 1 1 !** 15 -0.005182 0.750000 0.847957 -0.1266 5.3762 38.2604 1 1 1 !** 16 0.508579 0.750000 0.862746 7.2249 5.3762 38.9185 1 1 1 !** 17 -0.000361 0.250000 0.906929 -0.0612 1.7921 40.9212 1 1 1 !** 18 0.498604 0.250000 0.920070 7.0786 1.7921 41.5052 1 1 1 !** 19 0.762947 0.250000 0.971055 10.8584 1.7921 43.8009 1 1 1 !** 20 0.235893 0.250000 0.971154 3.3158 1.7921 43.8148 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.3108555095 -0.0000000000 -0.0179582403 b_vector -0.0000000000 7.1683250437 -0.0000000000 c_vector -0.0618225951 0.0000000000 45.1205802559 -- stress tensor obtained from iteration_unit_cell 233 -- -0.0000114387 -0.0000000000 -0.0000003808 -0.0000000000 0.0000128852 -0.0000000000 -0.0000003808 -0.0000000000 -0.0000018099 -- current cps and pos -- 4.3274028263 5.3762437828 12.0448513772 0.3035397649 0.7500000000 0.2670688708 8.4467094134 5.3762437828 10.6241235728 0.5912491219 0.7500000000 0.2356960240 3.8316526581 1.7920812609 9.2971054379 0.2686350809 0.2500000000 0.2061571371 10.5259049935 1.7920812609 9.1259832579 0.7363939353 0.2500000000 0.2025507550 0.0647529288 1.7920812609 6.8601881240 0.0051815658 0.2500000000 0.1520432835 7.0241634839 1.7920812609 6.1841565594 0.4914205779 0.2500000000 0.1372540329 -0.0005902520 5.3762437828 4.1993993768 0.0003608186 0.7500000000 0.0930707414 7.1704582003 5.3762437828 3.5974691882 0.5013955773 0.7500000000 0.0799296762 3.3906365910 5.3762437828 1.3017636305 0.2370526382 0.7500000000 0.0289451215 10.9332378934 5.3762437828 1.2878333229 0.7641067461 0.7500000000 0.0288461569 9.9216300881 1.7920812609 33.0577706384 0.6964602351 0.2500000000 0.7329311292 5.8023235011 1.7920812609 34.4784984428 0.4087508781 0.2500000000 0.7643039760 10.4173802564 5.3762437828 35.8055165777 0.7313649191 0.7500000000 0.7938428629 3.7231279210 5.3762437828 35.9766387577 0.2636060647 0.7500000000 0.7974492450 -0.1265755239 5.3762437828 38.2603921319 -0.0051815658 0.7500000000 0.8479567165 7.2248694305 5.3762437828 38.9184654562 0.5085794221 0.7500000000 0.8627459671 -0.0612323431 1.7920812609 40.9211808790 -0.0003608186 0.2500000000 0.9069292586 7.0785747142 1.7920812609 41.5051528274 0.4986044227 0.2500000000 0.9200703238 10.8583963234 1.7920812609 43.8008583851 0.7629473618 0.2500000000 0.9710548785 3.3157950210 1.7920812609 43.8147886927 0.2358932539 0.2500000000 0.9711538431 -- max. stress : 0.0000128852 -- -- force acting on the unit cell -- a_vector -0.0001636905 -0.0000000000 -0.0000054174 b_vector 0.0000000000 0.0000923656 0.0000000000 c_vector -0.0000164758 0.0000000000 -0.0000816414 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0000155823 0.0000000000 0.0000533702 b_vector -0.0000000000 0.0000661091 0.0000000000 c_vector 0.0001586914 0.0000000000 -0.0077045749 max: 0.0077045749 -- new lattice -- a_vector 14.3108399272 -0.0000000000 -0.0179048701 b_vector -0.0000000000 7.1683911528 -0.0000000000 c_vector -0.0616639036 0.0000000000 45.1128756810 -- new cps and pos -- 4.3274404780 5.3762933646 12.0428099251 0.3035397649 0.7500000000 0.2670688708 8.4467376033 5.3762933646 10.6223391902 0.5912491219 0.7500000000 0.2356960240 3.8316811875 1.7920977882 9.2955314219 0.2686350809 0.2500000000 0.2061571371 10.5259256618 1.7920977882 9.1244619919 0.7363939353 0.2500000000 0.2025507550 0.0647769760 1.7920977882 6.8590169716 0.0051815658 0.2500000000 0.1520432835 7.0241776075 1.7920977882 6.1831253027 0.4914205779 0.2500000000 0.1372540329 -0.0005754881 5.3762933646 4.1986823256 0.0003608186 0.7500000000 0.0930707414 7.1704630715 5.3762933646 3.5968801236 0.5013955773 0.7500000000 0.0799296762 3.3906374906 5.3762933646 1.3015532722 0.2370526382 0.7500000000 0.0289451215 10.9332305645 5.3762933646 1.2876518560 0.7641067461 0.7500000000 0.0288461569 9.9217355455 1.7920977882 33.0521608858 0.6964602351 0.2500000000 0.7329311292 5.8024384203 1.7920977882 34.4726316207 0.4087508781 0.2500000000 0.7643039760 10.4174948361 5.3762933646 35.7994393889 0.7313649191 0.7500000000 0.7938428629 3.7232503617 5.3762933646 35.9705088189 0.2636060647 0.7500000000 0.7974492450 -0.1264408797 5.3762933646 38.2538587093 -0.0051815658 0.7500000000 0.8479567165 7.2249984161 5.3762933646 38.9118455082 0.5085794221 0.7500000000 0.8627459671 -0.0610884156 1.7920977882 40.9141933554 -0.0003608186 0.2500000000 0.9069292586 7.0787129520 1.7920977882 41.4980906873 0.4986044227 0.2500000000 0.9200703238 10.8585385330 1.7920977882 43.7934175387 0.7629473618 0.2500000000 0.9710548785 3.3159454591 1.7920977882 43.8073189548 0.2358932539 0.2500000000 0.9711538431 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4391 0.0000 0.0002 14.3108 -0.0000 -0.0617 0.0000 0.8765 0.0000 -0.0000 7.1684 0.0000 0.0006 -0.0000 0.1393 -0.0179 -0.0000 45.1129 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.31085 a2= 7.16839 a3= 45.11292 a.u. a = 90.00000 b = 90.15000 g = 90.00000 deg. axis angle 19.47938 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4391 0.0000 0.0002 14.3108 -0.0000 -0.0617 0.0000 0.8765 0.0000 -0.0000 7.1684 0.0000 0.0006 -0.0000 0.1393 -0.0179 -0.0000 45.1129 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.327440478 5.376293365 12.042809925 0.000000000 2 8.446737603 5.376293365 10.622339190 0.000000000 3 3.831681187 1.792097788 9.295531422 0.000000000 4 10.525925662 1.792097788 9.124461992 0.000000000 5 0.064776976 1.792097788 6.859016972 0.000000000 6 7.024177607 1.792097788 6.183125303 0.000000000 7 -0.000575488 5.376293365 4.198682326 0.000000000 8 7.170463072 5.376293365 3.596880124 0.000000000 9 3.390637491 5.376293365 1.301553272 0.000000000 10 10.933230565 5.376293365 1.287651856 0.000000000 11 9.921735546 1.792097788 33.052160886 0.000000000 12 5.802438420 1.792097788 34.472631621 0.000000000 13 10.417494836 5.376293365 35.799439389 0.000000000 14 3.723250362 5.376293365 35.970508819 0.000000000 15 -0.126440880 5.376293365 38.253858709 0.000000000 16 7.224998416 5.376293365 38.911845508 0.000000000 17 -0.061088416 1.792097788 40.914193355 0.000000000 18 7.078712952 1.792097788 41.498090687 0.000000000 19 10.858538533 1.792097788 43.793417539 0.000000000 20 3.315945459 1.792097788 43.807318955 0.000000000 === Symmetrized internal coordinates === 1 0.303539765 0.750000000 0.267068871 2 0.591249122 0.750000000 0.235696024 3 0.268635081 0.250000000 0.206157137 4 0.736393935 0.250000000 0.202550755 5 0.005181566 0.250000000 0.152043284 6 0.491420578 0.250000000 0.137254033 7 0.000360819 0.750000000 0.093070741 8 0.501395577 0.750000000 0.079929676 9 0.237052638 0.750000000 0.028945122 10 0.764106746 0.750000000 0.028846157 11 0.696460235 0.250000000 0.732931129 12 0.408750878 0.250000000 0.764303976 13 0.731364919 0.750000000 0.793842863 14 0.263606065 0.750000000 0.797449245 15 -0.005181566 0.750000000 0.847956716 16 0.508579422 0.750000000 0.862745967 17 -0.000360819 0.250000000 0.906929259 18 0.498604423 0.250000000 0.920070324 19 0.762947362 0.250000000 0.971054878 20 0.235893254 0.250000000 0.971153843 === Lattice parameters === a ,b ,c = 14.31085113 7.16839115 45.11291782 Bohr alpha,beta,gamma = 90.00000000 90.15000145 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 3.5842 0.0000 1.0000 0.0000 0.5000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 3.5842 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 58 KNXP,KNYP,KNZP = 19 10 58 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 58 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5029 39989 39989 !pwBS kgp_reduced = 39989 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 39989 !kgp = 39989 !kgp_reduced = 39989 !|| ista_kngp, iend_kngp = 1, 2000, mp_kngp = 2000, kngp = 39989 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 779 n_rGpv = 19 10 58 mmdim = 38 20 116 !pwBS: g_list size = 38 20 116 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 202417088 189361152 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 189401472 189401664 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1097 -0.3287 0.0695 -0.2500 -0.3750 0.5000 0.5000 2 -0.1097 -0.1096 0.0695 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5025 5025 6205 !# JJT(=sum(iba)) = 9995 MEAN GRV = 3.99970073 !# pwbs kg_gamma = 0 ! iba( 1) = 4970, nbase( 4970, 1) = 6205 ! iba( 2) = 5025, nbase( 5025, 2) = 5675 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2000, mp_kgpm = 2000, kgpm = 39989 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4970 <> !|| ik = 2 iba( 2) = 5025 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002063113828 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2063113828D-02 alf = 2.166667 aamin = 13.000000 ! kg = 39989 newldg = 13301 Ewald sum = 0.192729442484D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.84600 1 1 2 8 m_XC_cal_potential 0.08700 4 2 3 15 m_ES_Vnonlocal_W 0.04000 8 3 4 11 betar_dot_Psi 0.03700 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03200 42 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01500 1 7 8 16 evolve_WFs_in_subspace 0.01300 2 8 9 4 m_PP_local_part 0.01300 1 9 10 12 energy_eigen_values 0.01100 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00400 4 12 13 25 m_CD_mix_pulay 0.00100 1 13 14 23 m_CD_hardpart 0.00100 1 14 15 30 m_CD_wd_chgq 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 8869 234 1 1 ---- TOTAL ENERGY FOR 8869 -TH ITER= -48.932157193939 edel = 0.296727D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.122854563008 HA= 203.871692960999 XC= -21.936971277697 LO= -492.198963883932 NL= 17.480364113819 EW= 192.729442484188 PC= 0.000000000000 EN= -0.000576154324 PHYSICALLY CORRECT ENERGY = -48.931869116777 ### Warning(4202): Number of <> = 981, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 8869) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05700 22.09 6 1 2 17 decide_correction_vector 0.05400 20.93 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.28 54 3 4 15 m_ES_Vnonlocal_W 0.04100 15.89 8 4 5 20 prepare_Hloc_phi 0.04000 15.50 6 5 6 11 betar_dot_Psi 0.03200 12.40 10 6 7 8 m_XC_cal_potential 0.02400 9.30 2 7 8 16 evolve_WFs_in_subspace 0.01200 4.65 2 8 9 22 m_CD_softpart 0.00700 2.71 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.33 6 10 Total cputime of ( 8869 )-th iteration 0.25800 / 1925.183 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8870 234 1 2 ---- TOTAL ENERGY FOR 8870 -TH ITER= -76.006521098842 edel = -0.270744D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.698463733347 HA= 288.241489499155 XC= -24.239497401257 LO= -586.168907412778 NL= 20.732487998503 EW= 192.729442484188 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 63, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8871 234 1 3 ---- TOTAL ENERGY FOR 8871 -TH ITER= -77.714855610412 edel = -0.170833D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.693646262957 HA= 285.884753409793 XC= -24.386626710858 LO= -583.310548205810 NL= 19.674477149318 EW= 192.729442484188 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8872 234 1 4 ---- TOTAL ENERGY FOR 8872 -TH ITER= -78.178455822477 edel = -0.463600D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.230777111323 HA= 282.615988153676 XC= -24.280573491584 LO= -579.402793008795 NL= 18.928702928713 EW= 192.729442484188 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 8872) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06600 24.18 6 1 2 17 decide_correction_vector 0.06200 22.71 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04500 16.48 54 3 4 15 m_ES_Vnonlocal_W 0.04200 15.38 8 4 5 20 prepare_Hloc_phi 0.03900 14.29 6 5 6 11 betar_dot_Psi 0.03200 11.72 10 6 7 8 m_XC_cal_potential 0.02400 8.79 2 7 8 16 evolve_WFs_in_subspace 0.01300 4.76 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.40 6 9 10 22 m_CD_softpart 0.00700 2.56 1 10 Total cputime of ( 8872 )-th iteration 0.27300 / 1925.974 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8873 234 1 5 ---- TOTAL ENERGY FOR 8873 -TH ITER= -78.445872154568 edel = -0.267416D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.334301883211 HA= 278.266022451861 XC= -23.962259012041 LO= -573.467486099771 NL= 17.654106137983 EW= 192.729442484188 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 8873) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.39 6 1 2 17 decide_correction_vector 0.05500 21.24 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 16.99 54 3 4 15 m_ES_Vnonlocal_W 0.04200 16.22 8 4 5 20 prepare_Hloc_phi 0.03900 15.06 6 5 6 11 betar_dot_Psi 0.03000 11.58 10 6 7 8 m_XC_cal_potential 0.02400 9.27 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.41 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.70 6 9 10 22 m_CD_softpart 0.00700 2.70 1 10 Total cputime of ( 8873 )-th iteration 0.25900 / 1926.234 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8874 234 1 6 ---- TOTAL ENERGY FOR 8874 -TH ITER= -78.472283547325 edel = -0.264114D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.335813672580 HA= 277.729513356362 XC= -23.961080173051 LO= -572.916198311620 NL= 17.610225424217 EW= 192.729442484188 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8875 234 1 7 ---- TOTAL ENERGY FOR 8875 -TH ITER= -78.510433993008 edel = -0.381504D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.310014729518 HA= 276.393845196642 XC= -23.951744020373 LO= -571.473999712628 NL= 17.482007329646 EW= 192.729442484188 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8876 234 1 8 ---- TOTAL ENERGY FOR 8876 -TH ITER= -78.523490877826 edel = -0.130569D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.283547360215 HA= 275.865427235473 XC= -23.941821171090 LO= -570.916164509241 NL= 17.456077722628 EW= 192.729442484188 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8877 234 1 9 ---- TOTAL ENERGY FOR 8877 -TH ITER= -78.568509784634 edel = -0.450189D-01 : SOLVER = SUBMAT + RMM3 KI= 30.209751758432 HA= 273.407208722006 XC= -23.913853655701 LO= -568.449509269732 NL= 17.448450176174 EW= 192.729442484188 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 963, (node 0) = 0 << CPU Time Consumption -- TOP 8 Subroutines ( 8877) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.00 8 1 2 11 betar_dot_Psi 0.03100 19.37 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 18.13 36 3 4 8 m_XC_cal_potential 0.02400 15.00 2 4 5 16 evolve_WFs_in_subspace 0.01200 7.50 2 5 6 22 m_CD_softpart 0.00700 4.38 1 6 7 12 energy_eigen_values 0.00500 3.12 2 7 8 10 modified_gram_schmidt 0.00300 1.88 2 8 Total cputime of ( 8877 )-th iteration 0.16000 / 1927.171 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8878 234 1 10 ---- TOTAL ENERGY FOR 8878 -TH ITER= -78.586324773168 edel = -0.178150D-01 : SOLVER = SUBMAT + RMM3 KI= 30.149261181909 HA= 271.678373319637 XC= -23.891870785551 LO= -566.669643647989 NL= 17.418112674638 EW= 192.729442484188 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 758, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8879 234 1 11 ---- TOTAL ENERGY FOR 8879 -TH ITER= -78.594663996509 edel = -0.833922D-02 : SOLVER = SUBMAT + RMM3 KI= 30.128808878743 HA= 271.126892909973 XC= -23.883772004503 LO= -566.098322235548 NL= 17.402285970638 EW= 192.729442484188 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3161, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8880 234 1 12 ---- TOTAL ENERGY FOR 8880 -TH ITER= -78.599585167631 edel = -0.492117D-02 : SOLVER = SUBMAT + RMM3 KI= 30.110619893877 HA= 269.913530351659 XC= -23.876563284187 LO= -564.871143665511 NL= 17.394529052343 EW= 192.729442484188 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3590, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8881 234 1 13 ---- TOTAL ENERGY FOR 8881 -TH ITER= -78.603533677647 edel = -0.394851D-02 : SOLVER = SUBMAT + RMM3 KI= 30.090152917394 HA= 269.164729917791 XC= -23.867769907242 LO= -564.115956490796 NL= 17.395867401017 EW= 192.729442484188 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3566, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8882 234 1 14 ---- TOTAL ENERGY FOR 8882 -TH ITER= -78.604234908161 edel = -0.701231D-03 : SOLVER = SUBMAT + RMM3 KI= 30.074097303938 HA= 268.837579317755 XC= -23.860527260412 LO= -563.773392788852 NL= 17.388566035221 EW= 192.729442484188 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2016, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8883 234 1 15 ---- TOTAL ENERGY FOR 8883 -TH ITER= -78.604569234351 edel = -0.334326D-03 : SOLVER = SUBMAT + RMM3 KI= 30.064287689546 HA= 268.896695870742 XC= -23.857507409359 LO= -563.817441657964 NL= 17.379953788497 EW= 192.729442484188 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1932, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8884 234 1 16 ---- TOTAL ENERGY FOR 8884 -TH ITER= -78.604643726610 edel = -0.744923D-04 : SOLVER = SUBMAT + RMM3 KI= 30.057499744431 HA= 268.899777660778 XC= -23.854988232512 LO= -563.812328152899 NL= 17.375952769405 EW= 192.729442484188 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8885 234 1 17 ---- TOTAL ENERGY FOR 8885 -TH ITER= -78.604794725579 edel = -0.150999D-03 : SOLVER = SUBMAT + RMM3 KI= 30.052907776756 HA= 268.816527228357 XC= -23.853652309358 LO= -563.724369357670 NL= 17.374349452148 EW= 192.729442484188 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8886 234 1 18 ---- TOTAL ENERGY FOR 8886 -TH ITER= -78.604845928390 edel = -0.512028D-04 : SOLVER = SUBMAT + RMM3 KI= 30.047583712784 HA= 268.689730418390 XC= -23.851668238574 LO= -563.591589232211 NL= 17.371654927033 EW= 192.729442484188 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8887 234 1 19 ---- TOTAL ENERGY FOR 8887 -TH ITER= -78.604856665548 edel = -0.107372D-04 : SOLVER = SUBMAT + RMM3 KI= 30.048383018337 HA= 268.675263071905 XC= -23.851850369855 LO= -563.579234777062 NL= 17.373139906940 EW= 192.729442484188 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8888 234 1 20 ---- TOTAL ENERGY FOR 8888 -TH ITER= -78.604863332764 edel = -0.666722D-05 : SOLVER = SUBMAT + RMM3 KI= 30.047035299157 HA= 268.621179519389 XC= -23.851254075175 LO= -563.523389448849 NL= 17.372122888527 EW= 192.729442484188 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8889 234 1 21 ---- TOTAL ENERGY FOR 8889 -TH ITER= -78.604866558087 edel = -0.322532D-05 : SOLVER = SUBMAT + RMM3 KI= 30.047386121944 HA= 268.630376583116 XC= -23.851432639587 LO= -563.532987613135 NL= 17.372348505387 EW= 192.729442484188 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8890 234 1 22 ---- TOTAL ENERGY FOR 8890 -TH ITER= -78.604867715595 edel = -0.115751D-05 : SOLVER = SUBMAT + RMM3 KI= 30.047976848139 HA= 268.642271017070 XC= -23.851640075875 LO= -563.545615587301 NL= 17.372697598183 EW= 192.729442484188 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8891 234 1 23 ---- TOTAL ENERGY FOR 8891 -TH ITER= -78.604868134667 edel = -0.419072D-06 : SOLVER = SUBMAT + RMM3 KI= 30.047574955758 HA= 268.634468335509 XC= -23.851484641927 LO= -563.537285867778 NL= 17.372416599584 EW= 192.729442484188 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8892 234 1 24 ---- TOTAL ENERGY FOR 8892 -TH ITER= -78.604868519390 edel = -0.384723D-06 : SOLVER = SUBMAT + RMM3 KI= 30.047485715019 HA= 268.640666335474 XC= -23.851454476089 LO= -563.543383237626 NL= 17.372374659644 EW= 192.729442484188 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8893 234 1 25 ---- TOTAL ENERGY FOR 8893 -TH ITER= -78.604868666710 edel = -0.147320D-06 : SOLVER = SUBMAT + RMM3 KI= 30.047590109137 HA= 268.645205521676 XC= -23.851492441453 LO= -563.548057183524 NL= 17.372442843266 EW= 192.729442484188 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8894 234 1 26 ---- TOTAL ENERGY FOR 8894 -TH ITER= -78.604868727345 edel = -0.606352D-07 : SOLVER = SUBMAT + RMM3 KI= 30.047600334991 HA= 268.646301332424 XC= -23.851494970105 LO= -563.549160439666 NL= 17.372442530823 EW= 192.729442484188 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8895 234 1 27 ---- TOTAL ENERGY FOR 8895 -TH ITER= -78.604868770705 edel = -0.433600D-07 : SOLVER = SUBMAT + RMM3 KI= 30.047550060093 HA= 268.644780703533 XC= -23.851474277582 LO= -563.547579834036 NL= 17.372412093099 EW= 192.729442484188 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8896 234 1 28 ---- TOTAL ENERGY FOR 8896 -TH ITER= -78.604868789691 edel = -0.189862D-07 : SOLVER = SUBMAT + RMM3 KI= 30.047535277606 HA= 268.643632074176 XC= -23.851468290529 LO= -563.546414526661 NL= 17.372404191529 EW= 192.729442484188 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8897 234 1 29 ---- TOTAL ENERGY FOR 8897 -TH ITER= -78.604868803282 edel = -0.135912D-07 : SOLVER = SUBMAT + RMM3 KI= 30.047531938671 HA= 268.643306833343 XC= -23.851466547261 LO= -563.546091350680 NL= 17.372407838457 EW= 192.729442484188 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8898 234 1 30 ---- TOTAL ENERGY FOR 8898 -TH ITER= -78.604868809039 edel = -0.575702D-08 : SOLVER = SUBMAT + RMM3 KI= 30.047520961883 HA= 268.642798475356 XC= -23.851462111004 LO= -563.545573414935 NL= 17.372404795472 EW= 192.729442484188 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8899 234 1 31 ---- TOTAL ENERGY FOR 8899 -TH ITER= -78.604868813229 edel = -0.418976D-08 : SOLVER = SUBMAT + RMM3 KI= 30.047521300844 HA= 268.642898352026 XC= -23.851461938849 LO= -563.545673513536 NL= 17.372404502098 EW= 192.729442484188 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8900 234 1 32 ---- TOTAL ENERGY FOR 8900 -TH ITER= -78.604868815233 edel = -0.200424D-08 : SOLVER = SUBMAT + RMM3 KI= 30.047525085036 HA= 268.643063842356 XC= -23.851463500650 LO= -563.545843611603 NL= 17.372406885440 EW= 192.729442484188 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 8900) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 23.30 8 1 2 8 m_XC_cal_potential 0.03200 18.18 2 2 3 11 betar_dot_Psi 0.03000 17.05 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02700 15.34 36 4 5 16 evolve_WFs_in_subspace 0.01300 7.39 2 5 6 22 m_CD_softpart 0.01100 6.25 1 6 7 12 energy_eigen_values 0.00500 2.84 2 7 8 10 modified_gram_schmidt 0.00200 1.14 2 8 9 25 m_CD_mix_pulay 0.00200 1.14 1 9 10 23 m_CD_hardpart 0.00100 0.57 1 10 Total cputime of ( 8900 )-th iteration 0.17600 / 1930.868 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8901 234 1 33 ---- TOTAL ENERGY FOR 8901 -TH ITER= -78.604868816816 edel = -0.158222D-08 : SOLVER = SUBMAT + RMM3 KI= 30.047516364654 HA= 268.642623866101 XC= -23.851459931827 LO= -563.545394466697 NL= 17.372402866766 EW= 192.729442484188 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1582D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 8901 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.327440 5.376293 12.042810 0.000006 0.000000 0.001023 0.001023 !forc 2 11 9.921736 1.792098 33.052161 -0.000006 0.000000 -0.001023 0.001023 !forc 3 2 8.446738 5.376293 10.622339 -0.000035 0.000000 0.000841 0.000841 !forc 4 12 5.802438 1.792098 34.472632 0.000035 0.000000 -0.000841 0.000841 !forc 5 3 3.831681 1.792098 9.295531 -0.000034 0.000000 0.000780 0.000781 !forc 6 13 10.417495 5.376293 35.799439 0.000034 0.000000 -0.000780 0.000781 !forc 7 4 10.525926 1.792098 9.124462 -0.000028 0.000000 0.000744 0.000744 !forc 8 14 3.723250 5.376293 35.970509 0.000028 0.000000 -0.000744 0.000744 !forc 9 5 0.064777 1.792098 6.859017 -0.000015 0.000000 0.000578 0.000578 !forc 10 15 -0.126441 5.376293 38.253859 0.000015 0.000000 -0.000578 0.000578 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 39989 newldg = 13301 Ewald sum = 0.192528791387D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 8901) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 19.52 8 1 2 11 betar_dot_Psi 0.03600 17.14 12 2 3 13 m_ES_WF_in_Rspace(1) 0.03500 16.67 42 3 4 8 m_XC_cal_potential 0.03500 16.67 3 4 5 26 m_Force_term_drv_of_flmt 0.01600 7.62 1 5 6 16 evolve_WFs_in_subspace 0.01400 6.67 2 6 7 12 energy_eigen_values 0.01200 5.71 4 7 8 22 m_CD_softpart 0.00700 3.33 1 8 9 10 modified_gram_schmidt 0.00500 2.38 4 9 10 25 m_CD_mix_pulay 0.00100 0.48 1 10 Total cputime of ( 8901 )-th iteration 0.21000 / 1931.078 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8902 234 2 1 ---- TOTAL ENERGY FOR 8902 -TH ITER= -78.604894077086 edel = -0.252603D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.044115473702 HA= 268.444456381821 XC= -23.850057154225 LO= -563.143471780533 NL= 17.371271615531 EW= 192.528791386617 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 8902) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.39 6 1 2 17 decide_correction_vector 0.05600 21.62 6 2 3 15 m_ES_Vnonlocal_W 0.04200 16.22 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04100 15.83 54 4 5 20 prepare_Hloc_phi 0.03900 15.06 6 5 6 11 betar_dot_Psi 0.03100 11.97 10 6 7 8 m_XC_cal_potential 0.02400 9.27 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.02 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.70 6 9 10 22 m_CD_softpart 0.00700 2.70 1 10 Total cputime of ( 8902 )-th iteration 0.25900 / 1931.337 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8903 234 2 2 ---- TOTAL ENERGY FOR 8903 -TH ITER= -78.604894147262 edel = -0.701752D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.044002814864 HA= 268.434965300787 XC= -23.850020893878 LO= -563.134038560606 NL= 17.371405804954 EW= 192.528791386617 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8904 234 2 3 ---- TOTAL ENERGY FOR 8904 -TH ITER= -78.604894238766 edel = -0.915040D-07 : SOLVER = SUBMAT + RMM3 KI= 30.044058857106 HA= 268.437066660225 XC= -23.850045389587 LO= -563.136216931276 NL= 17.371451178149 EW= 192.528791386617 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 8 Subroutines ( 8904) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.16 8 1 2 11 betar_dot_Psi 0.03000 18.87 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02600 16.35 36 3 4 8 m_XC_cal_potential 0.02400 15.09 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.18 2 5 6 22 m_CD_softpart 0.00700 4.40 1 6 7 12 energy_eigen_values 0.00600 3.77 2 7 8 10 modified_gram_schmidt 0.00300 1.89 2 8 Total cputime of ( 8904 )-th iteration 0.15900 / 1931.755 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8905 234 2 4 ---- TOTAL ENERGY FOR 8905 -TH ITER= -78.604894320107 edel = -0.813416D-07 : SOLVER = SUBMAT + RMM3 KI= 30.044109791618 HA= 268.439720766155 XC= -23.850063268026 LO= -563.138928769120 NL= 17.371475772648 EW= 192.528791386617 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8906 234 2 5 ---- TOTAL ENERGY FOR 8906 -TH ITER= -78.604894366754 edel = -0.466464D-07 : SOLVER = SUBMAT + RMM3 KI= 30.044191880091 HA= 268.444782307947 XC= -23.850093738187 LO= -563.144098016199 NL= 17.371531812978 EW= 192.528791386617 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8907 234 2 6 ---- TOTAL ENERGY FOR 8907 -TH ITER= -78.604894369006 edel = -0.225205D-08 : SOLVER = SUBMAT + RMM3 KI= 30.044189353589 HA= 268.444743047746 XC= -23.850091745369 LO= -563.144058927491 NL= 17.371532515902 EW= 192.528791386617 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8908 234 2 7 ---- TOTAL ENERGY FOR 8908 -TH ITER= -78.604894369298 edel = -0.292118D-09 : SOLVER = SUBMAT + RMM3 KI= 30.044192696048 HA= 268.444841988430 XC= -23.850092480145 LO= -563.144166276554 NL= 17.371538316306 EW= 192.528791386617 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.2921D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.964840554215D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 8908 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.327460 5.376293 12.046390 -0.000008 0.000000 0.000965 0.000965 !forc 2 11 9.921716 1.792098 33.048581 0.000008 0.000000 -0.000965 0.000965 !forc 3 2 8.446614 5.376293 10.625281 -0.000028 0.000000 0.000806 0.000807 !forc 4 12 5.802562 1.792098 34.469690 0.000028 0.000000 -0.000806 0.000807 !forc 5 3 3.831564 1.792098 9.298263 0.000001 0.000000 0.000759 0.000759 !forc 6 13 10.417612 5.376293 35.796708 -0.000001 0.000000 -0.000759 0.000759 !forc 7 4 10.525829 1.792098 9.127066 -0.000043 0.000000 0.000696 0.000697 !forc 8 14 3.723347 5.376293 35.967905 0.000043 0.000000 -0.000696 0.000697 !forc 9 5 0.064725 1.792098 6.861041 -0.000019 0.000000 0.000551 0.000551 !forc 10 15 -0.126389 5.376293 38.251835 0.000019 0.000000 -0.000551 0.000551 STRESS TENSOR KI 0.0042869812 -0.0000000000 0.0000092912 -0.0000000000 0.0043269356 0.0000000000 0.0000092912 0.0000000000 0.0043699469 STRESS TENSOR G1 -0.0004264647 0.0000000000 -0.0000045653 0.0000000000 -0.0004248013 0.0000000000 -0.0000045653 0.0000000000 -0.0004365765 STRESS TENSOR G2 0.0003022392 -0.0000000000 0.0000030265 -0.0000000000 0.0003021600 -0.0000000000 0.0000030265 -0.0000000000 0.0003083159 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014546132 0.0000000000 -0.0000000000 0.0000000000 -0.0014546132 0.0000000000 0.0000000000 0.0000000000 -0.0014546132 STRESS TENSOR XC -0.0015788387 0.0000000000 -0.0000015388 0.0000000000 -0.0015772545 0.0000000000 -0.0000015388 0.0000000000 -0.0015828738 STRESS TENSOR LO -0.1171286794 0.0000000000 0.0010072404 0.0000000000 -0.1191769698 0.0000000000 0.0010072404 0.0000000000 0.1126872775 STRESS TENSOR HA 0.0564461951 -0.0000000000 -0.0003187650 -0.0000000000 0.0572982148 -0.0000000000 -0.0003187650 -0.0000000000 -0.0557389381 STRESS TENSOR NL 0.0052626019 -0.0000000000 -0.0000538942 -0.0000000000 0.0052700703 0.0000000000 -0.0000538942 0.0000000000 0.0052328734 STRESS TENSOR EW 0.0527001994 -0.0000000000 -0.0006427278 -0.0000000000 0.0538717195 -0.0000000000 -0.0006427278 -0.0000000000 -0.0649704087 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000115406 -0.0000000000 -0.0000003942 -0.0000000000 0.0000127160 0.0000000000 -0.0000003942 0.0000000000 -0.0000021229 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000115406 -0.0000000000 -0.0000003942 -0.0000000000 0.0000127160 0.0000000000 -0.0000003942 0.0000000000 -0.0000021229 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.32746012 5.37629336 12.04638976 0.3035415 0.7500000 0.2671482 !ion 2 8.44661355 5.37629336 10.62528110 0.5912407 0.7500000 0.2357612 !ion 3 3.83156376 1.79209779 9.29826284 0.2686271 0.2500000 0.2062177 !ion 4 10.52582867 1.79209779 9.12706580 0.7363874 0.2500000 0.2026085 !ion 5 0.06472525 1.79209779 6.86104103 0.0051781 0.2500000 0.1520881 !ion 6 7.02409329 1.79209779 6.18485740 0.4914149 0.2500000 0.1372924 !ion 7 -0.00063179 5.37629336 4.19991095 0.0003570 0.7500000 0.0930980 !ion 8 7.17042665 5.37629336 3.59784677 0.5013931 0.7500000 0.0799511 !ion 9 3.39062089 5.37629336 1.30194994 0.2370515 0.7500000 0.0289539 !ion 10 10.93325273 5.37629336 1.28802019 0.7641083 0.7500000 0.0288543 !ion 11 9.92171590 1.79209779 33.04858105 0.6964585 0.2500000 0.7328518 !ion 12 5.80256247 1.79209779 34.46968971 0.4087593 0.2500000 0.7642388 !ion 13 10.41761227 5.37629336 35.79670797 0.7313729 0.7500000 0.7937823 !ion 14 3.72334735 5.37629336 35.96790501 0.2636126 0.7500000 0.7973915 !ion 15 -0.12638915 5.37629336 38.25183465 -0.0051781 0.7500000 0.8479119 !ion 16 7.22508273 5.37629336 38.91011341 0.5085851 0.7500000 0.8627076 !ion 17 -0.06103211 1.79209779 40.91296473 -0.0003570 0.2500000 0.9069020 !ion 18 7.07874938 1.79209779 41.49712404 0.4986069 0.2500000 0.9200489 !ion 19 10.85855513 1.79209779 43.79302087 0.7629485 0.2500000 0.9710461 !ion 20 3.31592329 1.79209779 43.80695062 0.2358917 0.2500000 0.9711457 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.06059487 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.009678 0.020978 0.027929 0.075256 0.086558 0.102932 ik = 2 0.033790 0.046948 0.053595 0.103748 0.105210 0.134515 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.04100 8 2 3 11 betar_dot_Psi 0.03000 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02800 36 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01200 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00500 2 8 9 10 modified_gram_schmidt 0.00300 2 9 10 23 m_CD_hardpart 0.00100 1 10 11 28 m_Force_term_Elocal_and_Epc 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303541 0.750000 0.267148 4.3275 5.3763 12.0464 1 1 1 !** 2 0.591241 0.750000 0.235761 8.4466 5.3763 10.6253 1 1 1 !** 3 0.268627 0.250000 0.206218 3.8316 1.7921 9.2983 1 1 1 !** 4 0.736387 0.250000 0.202608 10.5258 1.7921 9.1271 1 1 1 !** 5 0.005178 0.250000 0.152088 0.0647 1.7921 6.8610 1 1 1 !** 6 0.491415 0.250000 0.137292 7.0241 1.7921 6.1849 1 1 1 !** 7 0.000357 0.750000 0.093098 -0.0006 5.3763 4.1999 1 1 1 !** 8 0.501393 0.750000 0.079951 7.1704 5.3763 3.5978 1 1 1 !** 9 0.237052 0.750000 0.028954 3.3906 5.3763 1.3019 1 1 1 !** 10 0.764108 0.750000 0.028854 10.9333 5.3763 1.2880 1 1 1 !** 11 0.696459 0.250000 0.732852 9.9217 1.7921 33.0486 1 1 1 !** 12 0.408759 0.250000 0.764239 5.8026 1.7921 34.4697 1 1 1 !** 13 0.731373 0.750000 0.793782 10.4176 5.3763 35.7967 1 1 1 !** 14 0.263613 0.750000 0.797392 3.7233 5.3763 35.9679 1 1 1 !** 15 -0.005178 0.750000 0.847912 -0.1264 5.3763 38.2518 1 1 1 !** 16 0.508585 0.750000 0.862708 7.2251 5.3763 38.9101 1 1 1 !** 17 -0.000357 0.250000 0.906902 -0.0610 1.7921 40.9130 1 1 1 !** 18 0.498607 0.250000 0.920049 7.0787 1.7921 41.4971 1 1 1 !** 19 0.762948 0.250000 0.971046 10.8586 1.7921 43.7930 1 1 1 !** 20 0.235892 0.250000 0.971146 3.3159 1.7921 43.8070 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.3108399272 -0.0000000000 -0.0179048701 b_vector -0.0000000000 7.1683911528 -0.0000000000 c_vector -0.0616639036 0.0000000000 45.1128756810 -- stress tensor obtained from iteration_unit_cell 234 -- -0.0000115406 -0.0000000000 -0.0000003942 -0.0000000000 0.0000127160 0.0000000000 -0.0000003942 0.0000000000 -0.0000021229 -- current cps and pos -- 4.3274601187 5.3762933646 12.0463897560 0.3035414793 0.7500000000 0.2671482242 8.4466135524 5.3762933646 10.6252811036 0.5912407345 0.7500000000 0.2357612329 3.8315637551 1.7920977882 9.2982628385 0.2686271359 0.2500000000 0.2062176803 10.5258286727 1.7920977882 9.1270658033 0.7363874067 0.2500000000 0.2026084701 0.0647252452 1.7920977882 6.8610410264 0.0051781443 0.2500000000 0.1520881486 7.0240932926 1.7920977882 6.1848573963 0.4914148516 0.2500000000 0.1372924253 -0.0006317948 5.3762933646 4.1999109480 0.0003570014 0.7500000000 0.0930979743 7.1704266454 5.3762933646 3.5978467675 0.5013931243 0.7500000000 0.0799511025 3.3906208912 5.3762933646 1.3019499365 0.2370515162 0.7500000000 0.0289539138 10.9332527288 5.3762933646 1.2880201870 0.7641083301 0.7500000000 0.0288543221 9.9217159049 1.7920977882 33.0485810549 0.6964585207 0.2500000000 0.7328517758 5.8025624712 1.7920977882 34.4696897072 0.4087592655 0.2500000000 0.7642387671 10.4176122684 5.3762933646 35.7967079723 0.7313728641 0.7500000000 0.7937823197 3.7233473508 5.3762933646 35.9679050075 0.2636125933 0.7500000000 0.7973915299 -0.1263891488 5.3762933646 38.2518346545 -0.0051781443 0.7500000000 0.8479118514 7.2250827309 5.3762933646 38.9101134145 0.5085851484 0.7500000000 0.8627075747 -0.0610321088 1.7920977882 40.9129647329 -0.0003570014 0.2500000000 0.9069020257 7.0787493782 1.7920977882 41.4971240433 0.4986068757 0.2500000000 0.9200488975 10.8585551324 1.7920977882 43.7930208744 0.7629484838 0.2500000000 0.9710460862 3.3159232948 1.7920977882 43.8069506239 0.2358916699 0.2500000000 0.9711456779 -- max. stress : 0.0000127160 -- -- force acting on the unit cell -- a_vector -0.0001651482 -0.0000000000 -0.0000056026 b_vector 0.0000000000 0.0000911530 0.0000000000 c_vector -0.0000170696 0.0000000000 -0.0000957439 !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0000139819 0.0000000000 0.0000640573 b_vector -0.0000000000 0.0000579362 0.0000000000 c_vector 0.0001905022 0.0000000000 -0.0091091189 max: 0.0091091189 -- new lattice -- a_vector 14.3108539091 -0.0000000000 -0.0178408128 b_vector -0.0000000000 7.1684490890 -0.0000000000 c_vector -0.0614734014 0.0000000000 45.1037665620 -- new cps and pos -- 4.3275152551 5.3763368168 12.0439757151 0.3035414793 0.7500000000 0.2671482242 8.4466667321 5.3763368168 10.6231713998 0.5912407345 0.7500000000 0.2357612329 3.8316067960 1.7921122723 9.2964015847 0.2686271359 0.2500000000 0.2062176803 10.5258775662 1.7921122723 9.1252673896 0.7363874067 0.2500000000 0.2026084701 0.0647542907 1.7921122723 6.8596559691 0.0051781443 0.2500000000 0.1520881486 7.0241263181 1.7921122723 6.1836382620 0.4914148516 0.2500000000 0.1372924253 -0.0006140544 5.3763368168 4.1990629304 0.0003570014 0.7500000000 0.0930979743 7.1704488867 5.3763368168 3.5971506013 0.5013931243 0.7500000000 0.0799511025 3.3906297214 5.3763368168 1.3017013767 0.2370515162 0.7500000000 0.0289539138 10.9332689093 5.3763368168 1.2878062963 0.7641083301 0.7500000000 0.0288543221 9.9218652526 1.7921122723 33.0419500341 0.6964585207 0.2500000000 0.7328517758 5.8027137756 1.7921122723 34.4627543494 0.4087592655 0.2500000000 0.7642387671 10.4177737117 5.3763368168 35.7895241646 0.7313728641 0.7500000000 0.7937823197 3.7235029415 5.3763368168 35.9606583596 0.2636125933 0.7500000000 0.7973915299 -0.1262276922 5.3763368168 38.2441105929 -0.0051781443 0.7500000000 0.8479118514 7.2252541896 5.3763368168 38.9022874872 0.5085851484 0.7500000000 0.8627075747 -0.0608593470 1.7921122723 40.9047036317 -0.0003570014 0.2500000000 0.9069020257 7.0789316210 1.7921122723 41.4887751479 0.4986068757 0.2500000000 0.9200488975 10.8587507863 1.7921122723 43.7842243725 0.7629484838 0.2500000000 0.9710460862 3.3161115984 1.7921122723 43.7981194530 0.2358916699 0.2500000000 0.9711456779 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4391 0.0000 0.0002 14.3109 -0.0000 -0.0615 0.0000 0.8765 0.0000 -0.0000 7.1684 0.0000 0.0006 -0.0000 0.1393 -0.0178 -0.0000 45.1038 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.31087 a2= 7.16845 a3= 45.10381 a.u. a = 90.00000 b = 90.14952 g = 90.00000 deg. axis angle 19.48322 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4391 0.0000 0.0002 14.3109 -0.0000 -0.0615 0.0000 0.8765 0.0000 -0.0000 7.1684 0.0000 0.0006 -0.0000 0.1393 -0.0178 -0.0000 45.1038 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.327515255 5.376336817 12.043975715 0.000000000 2 8.446666732 5.376336817 10.623171400 0.000000000 3 3.831606796 1.792112272 9.296401585 0.000000000 4 10.525877566 1.792112272 9.125267390 0.000000000 5 0.064754291 1.792112272 6.859655969 0.000000000 6 7.024126318 1.792112272 6.183638262 0.000000000 7 -0.000614054 5.376336817 4.199062930 0.000000000 8 7.170448887 5.376336817 3.597150601 0.000000000 9 3.390629721 5.376336817 1.301701377 0.000000000 10 10.933268909 5.376336817 1.287806296 0.000000000 11 9.921865253 1.792112272 33.041950034 0.000000000 12 5.802713776 1.792112272 34.462754349 0.000000000 13 10.417773712 5.376336817 35.789524165 0.000000000 14 3.723502941 5.376336817 35.960658360 0.000000000 15 -0.126227692 5.376336817 38.244110593 0.000000000 16 7.225254190 5.376336817 38.902287487 0.000000000 17 -0.060859347 1.792112272 40.904703632 0.000000000 18 7.078931621 1.792112272 41.488775148 0.000000000 19 10.858750786 1.792112272 43.784224373 0.000000000 20 3.316111598 1.792112272 43.798119453 0.000000000 === Symmetrized internal coordinates === 1 0.303541479 0.750000000 0.267148224 2 0.591240735 0.750000000 0.235761233 3 0.268627136 0.250000000 0.206217680 4 0.736387407 0.250000000 0.202608470 5 0.005178144 0.250000000 0.152088149 6 0.491414852 0.250000000 0.137292425 7 0.000357001 0.750000000 0.093097974 8 0.501393124 0.750000000 0.079951102 9 0.237051516 0.750000000 0.028953914 10 0.764108330 0.750000000 0.028854322 11 0.696458521 0.250000000 0.732851776 12 0.408759265 0.250000000 0.764238767 13 0.731372864 0.750000000 0.793782320 14 0.263612593 0.750000000 0.797391530 15 -0.005178144 0.750000000 0.847911851 16 0.508585148 0.750000000 0.862707575 17 -0.000357001 0.250000000 0.906902026 18 0.498606876 0.250000000 0.920048898 19 0.762948484 0.250000000 0.971046086 20 0.235891670 0.250000000 0.971145678 === Lattice parameters === a ,b ,c = 14.31086503 7.16844909 45.10380845 Bohr alpha,beta,gamma = 90.00000000 90.14951874 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 3.5842 0.0000 1.0000 0.0000 0.5000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 3.5842 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 58 KNXP,KNYP,KNZP = 19 10 58 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 58 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5027 39987 39987 !pwBS kgp_reduced = 39987 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 39987 !kgp = 39987 !kgp_reduced = 39987 !|| ista_kngp, iend_kngp = 1, 2000, mp_kngp = 2000, kngp = 39987 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 778 n_rGpv = 19 10 58 mmdim = 38 20 116 !pwBS: g_list size = 38 20 116 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 189358016 209394944 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 213190720 213205504 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1097 -0.3287 0.0695 -0.2500 -0.3750 0.5000 0.5000 2 -0.1097 -0.1096 0.0695 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5023 5023 6199 !# JJT(=sum(iba)) = 9993 MEAN GRV = 3.99982279 !# pwbs kg_gamma = 0 ! iba( 1) = 4970, nbase( 4970, 1) = 6199 ! iba( 2) = 5023, nbase( 5023, 2) = 5679 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 2000, mp_kgpm = 2000, kgpm = 39987 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4970 <> !|| ik = 2 iba( 2) = 5023 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002063511776 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2063511776D-02 alf = 2.166667 aamin = 13.000000 ! kg = 39987 newldg = 13297 Ewald sum = 0.192465850673D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.86100 1 1 2 8 m_XC_cal_potential 0.08700 4 2 3 15 m_ES_Vnonlocal_W 0.04100 8 3 4 11 betar_dot_Psi 0.03700 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03300 42 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 4 m_PP_local_part 0.01300 1 8 9 16 evolve_WFs_in_subspace 0.01200 2 9 10 12 energy_eigen_values 0.01100 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00500 4 12 13 23 m_CD_hardpart 0.00100 1 13 14 28 m_Force_term_Elocal_and_Epc 0.00100 1 14 15 30 m_CD_wd_chgq 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 8909 235 1 1 ---- TOTAL ENERGY FOR 8909 -TH ITER= -49.628857674861 edel = 0.289760D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.304045740699 HA= 210.585197591755 XC= -21.979118125792 LO= -499.656367577304 NL= 17.651534023179 EW= 192.465850672603 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1241, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 8909) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.48 6 1 2 17 decide_correction_vector 0.05600 21.71 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04100 15.89 54 3 4 15 m_ES_Vnonlocal_W 0.04100 15.89 8 4 5 20 prepare_Hloc_phi 0.03800 14.73 6 5 6 11 betar_dot_Psi 0.03000 11.63 10 6 7 8 m_XC_cal_potential 0.02300 8.91 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.04 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00800 3.10 6 9 10 22 m_CD_softpart 0.00800 3.10 1 10 Total cputime of ( 8909 )-th iteration 0.25800 / 1933.713 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8910 235 1 2 ---- TOTAL ENERGY FOR 8910 -TH ITER= -76.092582798002 edel = -0.264637D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.767939186920 HA= 283.956796086110 XC= -24.232571954316 LO= -581.750418050442 NL= 20.700391028673 EW= 192.465850672603 PC= 0.000000000000 EN= -0.000569767551 PHYSICALLY CORRECT ENERGY = -76.092297914226 ### Warning(4202): Number of <> = 76, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 8910) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 21.17 6 1 2 17 decide_correction_vector 0.05600 20.44 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 15.69 54 3 4 15 m_ES_Vnonlocal_W 0.04200 15.33 8 4 5 20 prepare_Hloc_phi 0.04000 14.60 6 5 6 8 m_XC_cal_potential 0.03600 13.14 2 6 7 11 betar_dot_Psi 0.03000 10.95 10 7 8 16 evolve_WFs_in_subspace 0.01400 5.11 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00800 2.92 6 9 10 22 m_CD_softpart 0.00800 2.92 1 10 Total cputime of ( 8910 )-th iteration 0.27400 / 1933.987 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8911 235 1 3 ---- TOTAL ENERGY FOR 8911 -TH ITER= -77.809076371021 edel = -0.171649D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.704502676670 HA= 282.868293946470 XC= -24.386967751204 LO= -580.091436793074 NL= 19.630680877514 EW= 192.465850672603 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 8911) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05700 22.01 6 1 2 17 decide_correction_vector 0.05500 21.24 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04100 15.83 54 3 4 15 m_ES_Vnonlocal_W 0.04100 15.83 8 4 5 20 prepare_Hloc_phi 0.04000 15.44 6 5 6 11 betar_dot_Psi 0.03100 11.97 10 6 7 8 m_XC_cal_potential 0.02300 8.88 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.02 2 8 9 22 m_CD_softpart 0.00700 2.70 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.32 6 10 Total cputime of ( 8911 )-th iteration 0.25900 / 1934.246 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8912 235 1 4 ---- TOTAL ENERGY FOR 8912 -TH ITER= -78.216283827924 edel = -0.407207D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.232749491557 HA= 281.287628969611 XC= -24.281000854128 LO= -577.818955984523 NL= 18.897443876956 EW= 192.465850672603 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8913 235 1 5 ---- TOTAL ENERGY FOR 8913 -TH ITER= -78.436156625703 edel = -0.219873D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.325872569419 HA= 278.311884920246 XC= -23.959617479024 LO= -573.213943844514 NL= 17.633796535568 EW= 192.465850672603 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8914 235 1 6 ---- TOTAL ENERGY FOR 8914 -TH ITER= -78.457645612956 edel = -0.214890D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.356658977900 HA= 278.002865716425 XC= -23.968137294518 LO= -572.942075329300 NL= 17.627191643935 EW= 192.465850672603 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8915 235 1 7 ---- TOTAL ENERGY FOR 8915 -TH ITER= -78.519734864727 edel = -0.620893D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.304768675758 HA= 275.785548269227 XC= -23.950054849368 LO= -570.619010533076 NL= 17.493162900130 EW= 192.465850672603 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8916 235 1 8 ---- TOTAL ENERGY FOR 8916 -TH ITER= -78.551345003264 edel = -0.316101D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.191103314697 HA= 274.174491714232 XC= -23.909386768129 LO= -568.876844964007 NL= 17.403441027341 EW= 192.465850672603 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 201, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8917 235 1 9 ---- TOTAL ENERGY FOR 8917 -TH ITER= -78.590587244542 edel = -0.392422D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.149257053623 HA= 271.245203757899 XC= -23.892813034521 LO= -565.972024893508 NL= 17.413939199362 EW= 192.465850672603 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1948, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8918 235 1 10 ---- TOTAL ENERGY FOR 8918 -TH ITER= -78.599420010738 edel = -0.883277D-02 : SOLVER = SUBMAT + PKOSUGI KI= 30.105735306869 HA= 269.805670258958 XC= -23.876442696824 LO= -564.494974239973 NL= 17.394740687629 EW= 192.465850672603 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2650, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 8918) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06700 24.36 6 1 2 17 decide_correction_vector 0.06200 22.55 6 2 3 15 m_ES_Vnonlocal_W 0.04300 15.64 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04200 15.27 54 4 5 20 prepare_Hloc_phi 0.03900 14.18 6 5 6 11 betar_dot_Psi 0.03000 10.91 10 6 7 8 m_XC_cal_potential 0.02400 8.73 2 7 8 19 m_ES_orthogonal_phi_to_WFs 0.01400 5.09 6 8 9 16 evolve_WFs_in_subspace 0.01300 4.73 2 9 10 22 m_CD_softpart 0.00700 2.55 1 10 Total cputime of ( 8918 )-th iteration 0.27500 / 1936.074 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8919 235 1 11 ---- TOTAL ENERGY FOR 8919 -TH ITER= -78.600806074431 edel = -0.138606D-02 : SOLVER = SUBMAT + RMM3 KI= 30.112729627173 HA= 269.775663635829 XC= -23.877548899293 LO= -564.483173289704 NL= 17.405672178962 EW= 192.465850672603 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3785, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 8919) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.00 8 1 2 11 betar_dot_Psi 0.03000 18.75 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02500 15.63 36 3 4 8 m_XC_cal_potential 0.02400 15.00 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.12 2 5 6 22 m_CD_softpart 0.00700 4.38 1 6 7 12 energy_eigen_values 0.00500 3.12 2 7 8 10 modified_gram_schmidt 0.00300 1.88 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 8919 )-th iteration 0.16000 / 1936.234 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8920 235 1 12 ---- TOTAL ENERGY FOR 8920 -TH ITER= -78.603036139418 edel = -0.223006D-02 : SOLVER = SUBMAT + RMM3 KI= 30.090843346643 HA= 269.298218478676 XC= -23.868146800943 LO= -563.982851977813 NL= 17.393050141416 EW= 192.465850672603 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4254, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8921 235 1 13 ---- TOTAL ENERGY FOR 8921 -TH ITER= -78.604543174221 edel = -0.150703D-02 : SOLVER = SUBMAT + RMM3 KI= 30.064260497241 HA= 268.578441129174 XC= -23.857372623067 LO= -563.237044560859 NL= 17.381321710687 EW= 192.465850672603 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3193, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8922 235 1 14 ---- TOTAL ENERGY FOR 8922 -TH ITER= -78.604767474119 edel = -0.224300D-03 : SOLVER = SUBMAT + RMM3 KI= 30.054673012101 HA= 268.451837431658 XC= -23.853876141772 LO= -563.097363944482 NL= 17.374111495774 EW= 192.465850672603 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8923 235 1 15 ---- TOTAL ENERGY FOR 8923 -TH ITER= -78.604779836645 edel = -0.123625D-04 : SOLVER = SUBMAT + RMM3 KI= 30.052432829702 HA= 268.606988959499 XC= -23.853362588957 LO= -563.250558892958 NL= 17.373869183466 EW= 192.465850672603 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8924 235 1 16 ---- TOTAL ENERGY FOR 8924 -TH ITER= -78.604852831629 edel = -0.729950D-04 : SOLVER = SUBMAT + RMM3 KI= 30.047276483659 HA= 268.465058666291 XC= -23.851467841436 LO= -563.102944705701 NL= 17.371373892955 EW= 192.465850672603 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8925 235 1 17 ---- TOTAL ENERGY FOR 8925 -TH ITER= -78.604872135814 edel = -0.193042D-04 : SOLVER = SUBMAT + RMM3 KI= 30.046369329740 HA= 268.396050503268 XC= -23.851048924547 LO= -563.033456260444 NL= 17.371362543566 EW= 192.465850672603 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8926 235 1 18 ---- TOTAL ENERGY FOR 8926 -TH ITER= -78.604875273459 edel = -0.313764D-05 : SOLVER = SUBMAT + RMM3 KI= 30.045908096048 HA= 268.356006095537 XC= -23.850822934661 LO= -562.993470231044 NL= 17.371653028058 EW= 192.465850672603 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8927 235 1 19 ---- TOTAL ENERGY FOR 8927 -TH ITER= -78.604877750873 edel = -0.247741D-05 : SOLVER = SUBMAT + RMM3 KI= 30.046674245797 HA= 268.372262546494 XC= -23.851104087200 LO= -563.010837849461 NL= 17.372276720895 EW= 192.465850672603 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8928 235 1 20 ---- TOTAL ENERGY FOR 8928 -TH ITER= -78.604878769270 edel = -0.101840D-05 : SOLVER = SUBMAT + RMM3 KI= 30.046818066735 HA= 268.380725315313 XC= -23.851140375047 LO= -563.019442213866 NL= 17.372309764992 EW= 192.465850672603 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8929 235 1 21 ---- TOTAL ENERGY FOR 8929 -TH ITER= -78.604879195230 edel = -0.425959D-06 : SOLVER = SUBMAT + RMM3 KI= 30.046731611117 HA= 268.384628565044 XC= -23.851120894356 LO= -563.023187953473 NL= 17.372218803836 EW= 192.465850672603 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8930 235 1 22 ---- TOTAL ENERGY FOR 8930 -TH ITER= -78.604879444790 edel = -0.249561D-06 : SOLVER = SUBMAT + RMM3 KI= 30.046509919260 HA= 268.385971818316 XC= -23.851042796557 LO= -563.024255397202 NL= 17.372086338790 EW= 192.465850672603 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8931 235 1 23 ---- TOTAL ENERGY FOR 8931 -TH ITER= -78.604879551107 edel = -0.106317D-06 : SOLVER = SUBMAT + RMM3 KI= 30.046457171805 HA= 268.385222791337 XC= -23.851023927727 LO= -563.023471300210 NL= 17.372085041085 EW= 192.465850672603 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8932 235 1 24 ---- TOTAL ENERGY FOR 8932 -TH ITER= -78.604879592738 edel = -0.416310D-07 : SOLVER = SUBMAT + RMM3 KI= 30.046450625602 HA= 268.385157777291 XC= -23.851021052641 LO= -563.023408789510 NL= 17.372091173918 EW= 192.465850672603 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8933 235 1 25 ---- TOTAL ENERGY FOR 8933 -TH ITER= -78.604879653428 edel = -0.606901D-07 : SOLVER = SUBMAT + RMM3 KI= 30.046434482238 HA= 268.384044668834 XC= -23.851014391136 LO= -563.022289626095 NL= 17.372094540128 EW= 192.465850672603 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8934 235 1 26 ---- TOTAL ENERGY FOR 8934 -TH ITER= -78.604879674799 edel = -0.213712D-07 : SOLVER = SUBMAT + RMM3 KI= 30.046433751656 HA= 268.383955145756 XC= -23.851014013706 LO= -563.022198752906 NL= 17.372093521797 EW= 192.465850672603 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8935 235 1 27 ---- TOTAL ENERGY FOR 8935 -TH ITER= -78.604879684675 edel = -0.987572D-08 : SOLVER = SUBMAT + RMM3 KI= 30.046431452972 HA= 268.384128594796 XC= -23.851012323177 LO= -563.022369325454 NL= 17.372091243585 EW= 192.465850672603 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8936 235 1 28 ---- TOTAL ENERGY FOR 8936 -TH ITER= -78.604879690318 edel = -0.564278D-08 : SOLVER = SUBMAT + RMM3 KI= 30.046432853006 HA= 268.384041423120 XC= -23.851012779888 LO= -563.022284939118 NL= 17.372093079959 EW= 192.465850672603 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8937 235 1 29 ---- TOTAL ENERGY FOR 8937 -TH ITER= -78.604879692824 edel = -0.250614D-08 : SOLVER = SUBMAT + RMM3 KI= 30.046423989722 HA= 268.383739240930 XC= -23.851009149868 LO= -563.021972960855 NL= 17.372088514644 EW= 192.465850672603 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8938 235 1 30 ---- TOTAL ENERGY FOR 8938 -TH ITER= -78.604879687813 edel = 0.501092D-08 : SOLVER = SUBMAT + RMM3 KI= 30.046422238045 HA= 268.383738029609 XC= -23.851008433025 LO= -563.021969813789 NL= 17.372087618743 EW= 192.465850672603 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8939 235 1 31 ---- TOTAL ENERGY FOR 8939 -TH ITER= -78.604879695561 edel = -0.774781D-08 : SOLVER = SUBMAT + RMM3 KI= 30.046422233930 HA= 268.383733889072 XC= -23.851008359574 LO= -563.021965843700 NL= 17.372087712108 EW= 192.465850672603 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8940 235 1 32 ---- TOTAL ENERGY FOR 8940 -TH ITER= -78.604879696147 edel = -0.585970D-09 : SOLVER = SUBMAT + RMM3 KI= 30.046424247424 HA= 268.383853267251 XC= -23.851009111421 LO= -563.022087777601 NL= 17.372089005597 EW= 192.465850672603 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.5860D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.100250378431D-02 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 8940 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.327515 5.376337 12.043976 -0.000007 0.000000 0.001002 0.001003 !forc 2 11 9.921865 1.792112 33.041950 0.000007 0.000000 -0.001002 0.001003 !forc 3 2 8.446667 5.376337 10.623171 -0.000026 0.000000 0.000830 0.000831 !forc 4 12 5.802714 1.792112 34.462754 0.000026 0.000000 -0.000830 0.000831 !forc 5 3 3.831607 1.792112 9.296402 -0.000017 0.000000 0.000772 0.000772 !forc 6 13 10.417774 5.376337 35.789524 0.000017 0.000000 -0.000772 0.000772 !forc 7 4 10.525878 1.792112 9.125267 -0.000035 0.000000 0.000730 0.000731 !forc 8 14 3.723503 5.376337 35.960658 0.000035 0.000000 -0.000730 0.000731 !forc 9 5 0.064754 1.792112 6.859656 -0.000015 0.000000 0.000561 0.000561 !forc 10 15 -0.126228 5.376337 38.244111 0.000015 0.000000 -0.000561 0.000561 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 39987 newldg = 13297 Ewald sum = 0.192267981697D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 8940) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 19.90 8 1 2 11 betar_dot_Psi 0.03700 17.96 12 2 3 8 m_XC_cal_potential 0.03600 17.48 3 3 4 13 m_ES_WF_in_Rspace(1) 0.03100 15.05 42 4 5 26 m_Force_term_drv_of_flmt 0.01500 7.28 1 5 6 16 evolve_WFs_in_subspace 0.01200 5.83 2 6 7 12 energy_eigen_values 0.01100 5.34 4 7 8 22 m_CD_softpart 0.00700 3.40 1 8 9 10 modified_gram_schmidt 0.00400 1.94 4 9 10 25 m_CD_mix_pulay 0.00100 0.49 1 10 Total cputime of ( 8940 )-th iteration 0.20600 / 1939.642 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8941 235 2 1 ---- TOTAL ENERGY FOR 8941 -TH ITER= -78.604904287709 edel = -0.245916D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.043092700325 HA= 268.188111642857 XC= -23.849634538374 LO= -562.625435762186 NL= 17.370979972222 EW= 192.267981697447 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 8941) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.39 6 1 2 17 decide_correction_vector 0.05400 20.85 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 16.60 54 3 4 15 m_ES_Vnonlocal_W 0.04200 16.22 8 4 5 20 prepare_Hloc_phi 0.04000 15.44 6 5 6 11 betar_dot_Psi 0.03000 11.58 10 6 7 8 m_XC_cal_potential 0.02300 8.88 2 7 8 16 evolve_WFs_in_subspace 0.01200 4.63 2 8 9 22 m_CD_softpart 0.00800 3.09 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.32 6 10 Total cputime of ( 8941 )-th iteration 0.25900 / 1939.901 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8942 235 2 2 ---- TOTAL ENERGY FOR 8942 -TH ITER= -78.604904350519 edel = -0.628096D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.042981218245 HA= 268.178921647191 XC= -23.849598725179 LO= -562.616300866002 NL= 17.371110677779 EW= 192.267981697447 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8943 235 2 3 ---- TOTAL ENERGY FOR 8943 -TH ITER= -78.604904445720 edel = -0.952010D-07 : SOLVER = SUBMAT + RMM3 KI= 30.043041325345 HA= 268.181071852527 XC= -23.849624327120 LO= -562.618529893155 NL= 17.371154899236 EW= 192.267981697447 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 8943) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.16 8 1 2 11 betar_dot_Psi 0.03000 18.87 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02500 15.72 36 3 4 8 m_XC_cal_potential 0.02400 15.09 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.18 2 5 6 22 m_CD_softpart 0.00700 4.40 1 6 7 12 energy_eigen_values 0.00500 3.14 2 7 8 10 modified_gram_schmidt 0.00300 1.89 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 8943 )-th iteration 0.15900 / 1940.321 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8944 235 2 4 ---- TOTAL ENERGY FOR 8944 -TH ITER= -78.604904515576 edel = -0.698565D-07 : SOLVER = SUBMAT + RMM3 KI= 30.043087681859 HA= 268.183619373098 XC= -23.849640434677 LO= -562.621129868073 NL= 17.371177034768 EW= 192.267981697447 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8945 235 2 5 ---- TOTAL ENERGY FOR 8945 -TH ITER= -78.604904565104 edel = -0.495274D-07 : SOLVER = SUBMAT + RMM3 KI= 30.043167529174 HA= 268.188518090844 XC= -23.849670189948 LO= -562.626134860734 NL= 17.371233168113 EW= 192.267981697447 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8946 235 2 6 ---- TOTAL ENERGY FOR 8946 -TH ITER= -78.604904567274 edel = -0.217035D-08 : SOLVER = SUBMAT + RMM3 KI= 30.043162959392 HA= 268.188452449549 XC= -23.849667408581 LO= -562.626067068272 NL= 17.371232803191 EW= 192.267981697447 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8947 235 2 7 ---- TOTAL ENERGY FOR 8947 -TH ITER= -78.604904567533 edel = -0.259249D-09 : SOLVER = SUBMAT + RMM3 KI= 30.043165430027 HA= 268.188547077441 XC= -23.849667915108 LO= -562.626169738037 NL= 17.371238880696 EW= 192.267981697447 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.2592D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.945213166891D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 8947 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.327492 5.376337 12.047484 -0.000012 0.000000 0.000945 0.000945 !forc 2 11 9.921888 1.792112 33.038441 0.000012 0.000000 -0.000945 0.000945 !forc 3 2 8.446574 5.376337 10.626077 -0.000027 0.000000 0.000799 0.000800 !forc 4 12 5.802806 1.792112 34.459849 0.000027 0.000000 -0.000799 0.000800 !forc 5 3 3.831548 1.792112 9.299104 0.000005 0.000000 0.000749 0.000749 !forc 6 13 10.417832 5.376337 35.786822 -0.000005 0.000000 -0.000749 0.000749 !forc 7 4 10.525754 1.792112 9.127822 -0.000043 0.000000 0.000682 0.000684 !forc 8 14 3.723626 5.376337 35.958104 0.000043 0.000000 -0.000682 0.000684 !forc 9 5 0.064701 1.792112 6.861619 -0.000017 0.000000 0.000541 0.000541 !forc 10 15 -0.126174 5.376337 38.242147 0.000017 0.000000 -0.000541 0.000541 STRESS TENSOR KI 0.0042877258 0.0000000000 0.0000093002 0.0000000000 0.0043276624 0.0000000000 0.0000093002 0.0000000000 0.0043705358 STRESS TENSOR G1 -0.0004265554 0.0000000000 -0.0000045678 0.0000000000 -0.0004248926 0.0000000000 -0.0000045678 0.0000000000 -0.0004366608 STRESS TENSOR G2 0.0003023019 0.0000000000 0.0000030282 0.0000000000 0.0003022233 0.0000000000 0.0000030282 0.0000000000 0.0003083739 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014548621 0.0000000000 -0.0000000000 0.0000000000 -0.0014548621 0.0000000000 0.0000000000 0.0000000000 -0.0014548621 STRESS TENSOR XC -0.0015791157 0.0000000000 -0.0000015396 0.0000000000 -0.0015775314 0.0000000000 -0.0000015396 0.0000000000 -0.0015831489 STRESS TENSOR LO -0.1170387998 0.0000000000 0.0010062180 0.0000000000 -0.1190875554 0.0000000000 0.0010062180 0.0000000000 0.1125961415 STRESS TENSOR HA 0.0564015941 0.0000000000 -0.0003182253 0.0000000000 0.0572538024 0.0000000000 -0.0003182253 0.0000000000 -0.0556941226 STRESS TENSOR NL 0.0052634798 0.0000000000 -0.0000538541 0.0000000000 0.0052709780 0.0000000000 -0.0000538541 0.0000000000 0.0052338204 STRESS TENSOR EW 0.0526534848 0.0000000000 -0.0006422733 0.0000000000 0.0538252571 0.0000000000 -0.0006422733 0.0000000000 -0.0649255738 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000116309 0.0000000000 -0.0000003740 0.0000000000 0.0000126131 0.0000000000 -0.0000003740 0.0000000000 -0.0000023476 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000116309 0.0000000000 -0.0000003740 0.0000000000 0.0000126131 0.0000000000 -0.0000003740 0.0000000000 -0.0000023476 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.32749228 5.37633682 12.04748440 0.3035402 0.7500000 0.2672260 !ion 2 8.44657437 5.37633682 10.62607688 0.5912346 0.7500000 0.2358256 !ion 3 3.83154811 1.79211227 9.29910391 0.2686233 0.2500000 0.2062776 !ion 4 10.52575407 1.79211227 9.12782207 0.7363790 0.2500000 0.2026651 !ion 5 0.06470074 1.79211227 6.86161928 0.0051746 0.2500000 0.1521317 !ion 6 7.02402530 1.79211227 6.18540182 0.4914080 0.2500000 0.1373315 !ion 7 -0.00065545 5.37633682 4.20028582 0.0003542 0.7500000 0.0931251 !ion 8 7.17040854 5.37633682 3.59816987 0.5013904 0.7500000 0.0799737 !ion 9 3.39059424 5.37633682 1.30208064 0.2370491 0.7500000 0.0289623 !ion 10 10.93329266 5.37633682 1.28815412 0.7641100 0.7500000 0.0288620 !ion 11 9.92188823 1.79211227 33.03844135 0.6964598 0.2500000 0.7327740 !ion 12 5.80280613 1.79211227 34.45984887 0.4087654 0.2500000 0.7641744 !ion 13 10.41783240 5.37633682 35.78682184 0.7313767 0.7500000 0.7937224 !ion 14 3.72362644 5.37633682 35.95810367 0.2636210 0.7500000 0.7973349 !ion 15 -0.12617414 5.37633682 38.24214728 -0.0051746 0.7500000 0.8478683 !ion 16 7.22535521 5.37633682 38.90052393 0.5085920 0.7500000 0.8626685 !ion 17 -0.06081795 1.79211227 40.90348075 -0.0003542 0.2500000 0.9068749 !ion 18 7.07897197 1.79211227 41.48775588 0.4986096 0.2500000 0.9200263 !ion 19 10.85878626 1.79211227 43.78384511 0.7629509 0.2500000 0.9710377 !ion 20 3.31608784 1.79211227 43.79777162 0.2358900 0.2500000 0.9711380 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05959441 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.009732 0.021021 0.027970 0.075306 0.086606 0.102978 ik = 2 0.033838 0.046987 0.053636 0.103795 0.105260 0.134571 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07700 3 1 2 15 m_ES_Vnonlocal_W 0.04100 8 2 3 11 betar_dot_Psi 0.03000 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02800 36 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01200 2 6 7 22 m_CD_softpart 0.01100 1 7 8 10 modified_gram_schmidt 0.00700 2 8 9 12 energy_eigen_values 0.00600 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 23 m_CD_hardpart 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303540 0.750000 0.267226 4.3275 5.3763 12.0475 1 1 1 !** 2 0.591235 0.750000 0.235826 8.4466 5.3763 10.6261 1 1 1 !** 3 0.268623 0.250000 0.206278 3.8315 1.7921 9.2991 1 1 1 !** 4 0.736379 0.250000 0.202665 10.5258 1.7921 9.1278 1 1 1 !** 5 0.005175 0.250000 0.152132 0.0647 1.7921 6.8616 1 1 1 !** 6 0.491408 0.250000 0.137332 7.0240 1.7921 6.1854 1 1 1 !** 7 0.000354 0.750000 0.093125 -0.0007 5.3763 4.2003 1 1 1 !** 8 0.501390 0.750000 0.079974 7.1704 5.3763 3.5982 1 1 1 !** 9 0.237049 0.750000 0.028962 3.3906 5.3763 1.3021 1 1 1 !** 10 0.764110 0.750000 0.028862 10.9333 5.3763 1.2882 1 1 1 !** 11 0.696460 0.250000 0.732774 9.9219 1.7921 33.0384 1 1 1 !** 12 0.408765 0.250000 0.764174 5.8028 1.7921 34.4598 1 1 1 !** 13 0.731377 0.750000 0.793722 10.4178 5.3763 35.7868 1 1 1 !** 14 0.263621 0.750000 0.797335 3.7236 5.3763 35.9581 1 1 1 !** 15 -0.005175 0.750000 0.847868 -0.1262 5.3763 38.2421 1 1 1 !** 16 0.508592 0.750000 0.862668 7.2254 5.3763 38.9005 1 1 1 !** 17 -0.000354 0.250000 0.906875 -0.0608 1.7921 40.9035 1 1 1 !** 18 0.498610 0.250000 0.920026 7.0790 1.7921 41.4878 1 1 1 !** 19 0.762951 0.250000 0.971038 10.8588 1.7921 43.7838 1 1 1 !** 20 0.235890 0.250000 0.971138 3.3161 1.7921 43.7978 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.3108539091 -0.0000000000 -0.0178408128 b_vector -0.0000000000 7.1684490890 -0.0000000000 c_vector -0.0614734014 0.0000000000 45.1037665620 -- stress tensor obtained from iteration_unit_cell 235 -- -0.0000116309 0.0000000000 -0.0000003740 0.0000000000 0.0000126131 0.0000000000 -0.0000003740 0.0000000000 -0.0000023476 -- current cps and pos -- 4.3274922798 5.3763368168 12.0474844031 0.3035402080 0.7500000000 0.2672260152 8.4465743730 5.3763368168 10.6260768815 0.5912345575 0.7500000000 0.2358256482 3.8315481091 1.7921122723 9.2991039061 0.2686232924 0.2500000000 0.2062775922 10.5257540683 1.7921122723 9.1278220749 0.7363790203 0.2500000000 0.2026651070 0.0647007353 1.7921122723 6.8616192790 0.0051745890 0.2500000000 0.1521316759 7.0240252985 1.7921122723 6.1854018204 0.4914079606 0.2500000000 0.1373315226 -0.0006554542 5.3763368168 4.2002858170 0.0003542250 0.7500000000 0.0931250859 7.1704085394 5.3763368168 3.5981698689 0.5013904020 0.7500000000 0.0799736997 3.3905942439 5.3763368168 1.3020806416 0.2370490732 0.7500000000 0.0289623215 10.9332926632 5.3763368168 1.2881541246 0.7641100231 0.7500000000 0.0288620345 9.9218882279 1.7921122723 33.0384413461 0.6964597920 0.2500000000 0.7327739848 5.8028061347 1.7921122723 34.4598488677 0.4087654425 0.2500000000 0.7641743518 10.4178323986 5.3763368168 35.7868218432 0.7313767076 0.7500000000 0.7937224078 3.7236264394 5.3763368168 35.9581036743 0.2636209797 0.7500000000 0.7973348930 -0.1261741368 5.3763368168 38.2421472831 -0.0051745890 0.7500000000 0.8478683241 7.2253552092 5.3763368168 38.9005239288 0.5085920394 0.7500000000 0.8626684774 -0.0608179472 1.7921122723 40.9034807450 -0.0003542250 0.2500000000 0.9068749141 7.0789719683 1.7921122723 41.4877558803 0.4986095980 0.2500000000 0.9200263003 10.8587862638 1.7921122723 43.7838451077 0.7629509268 0.2500000000 0.9710376785 3.3160878445 1.7921122723 43.7977716246 0.2358899769 0.2500000000 0.9711379655 -- max. stress : 0.0000126131 -- -- force acting on the unit cell -- a_vector -0.0001664408 -0.0000000000 -0.0000053109 b_vector 0.0000000000 0.0000904165 0.0000000000 c_vector -0.0000161556 0.0000000000 -0.0001058635 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0000577284 0.0000000000 0.0000730181 b_vector -0.0000000000 0.0000398842 0.0000000000 c_vector 0.0002173025 0.0000000000 -0.0101195765 max: 0.0101195765 -- new lattice -- a_vector 14.3109116375 -0.0000000000 -0.0177677947 b_vector -0.0000000000 7.1684889732 -0.0000000000 c_vector -0.0612560989 0.0000000000 45.0936469855 -- new cps and pos -- 4.3275678716 5.3763667299 12.0448023529 0.3035402080 0.7500000000 0.2672260152 8.4466597495 5.3763667299 10.6237335966 0.5912345575 0.7500000000 0.2358256482 3.8316084409 1.7921222433 9.2970360786 0.2686232924 0.2500000000 0.2062775922 10.5258406179 1.7921222433 9.1258249589 0.7363790203 0.2500000000 0.2026651070 0.0647340926 1.7921222433 6.8600801487 0.0051745890 0.2500000000 0.1521316759 7.0240835091 1.7921222433 6.1840479653 0.4914079606 0.2500000000 0.1373315226 -0.0006351975 5.3763667299 4.1993434564 0.0003542250 0.7500000000 0.0931250859 7.1704548623 5.3763667299 3.5973971795 0.5013904020 0.7500000000 0.0799736997 3.3906142219 5.3763667299 1.3018048640 0.2370490732 0.7500000000 0.0289623215 10.9333430459 5.3763667299 1.2879178470 0.7641100231 0.7500000000 0.0288620345 9.9220876670 1.7921222433 33.0310768379 0.6964597920 0.2500000000 0.7327739848 5.8029957891 1.7921222433 34.4521455942 0.4087654425 0.2500000000 0.7641743518 10.4180470977 5.3763667299 35.7788431123 0.7313767076 0.7500000000 0.7937224078 3.7238149207 5.3763667299 35.9500542320 0.2636209797 0.7500000000 0.7973348930 -0.1259901916 5.3763667299 38.2335668368 -0.0051745890 0.7500000000 0.8478683241 7.2255720295 5.3763667299 38.8918312256 0.5085920394 0.7500000000 0.8626684774 -0.0606209014 1.7921222433 40.8943035291 -0.0003542250 0.2500000000 0.9068749141 7.0792006763 1.7921222433 41.4784820113 0.4986095980 0.2500000000 0.9200263003 10.8590413167 1.7921222433 43.7740743268 0.7629509268 0.2500000000 0.9710376785 3.3163124928 1.7921222433 43.7879613439 0.2358899769 0.2500000000 0.9711379655 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4390 0.0000 0.0002 14.3109 -0.0000 -0.0613 0.0000 0.8765 0.0000 -0.0000 7.1685 0.0000 0.0006 -0.0000 0.1393 -0.0178 -0.0000 45.0936 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.31092 a2= 7.16849 a3= 45.09369 a.u. a = 90.00000 b = 90.14897 g = 90.00000 deg. axis angle 19.48754 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4390 0.0000 0.0002 14.3109 -0.0000 -0.0613 0.0000 0.8765 0.0000 -0.0000 7.1685 0.0000 0.0006 -0.0000 0.1393 -0.0178 -0.0000 45.0936 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.327567872 5.376366730 12.044802353 0.000000000 2 8.446659749 5.376366730 10.623733597 0.000000000 3 3.831608441 1.792122243 9.297036079 0.000000000 4 10.525840618 1.792122243 9.125824959 0.000000000 5 0.064734093 1.792122243 6.860080149 0.000000000 6 7.024083509 1.792122243 6.184047965 0.000000000 7 -0.000635197 5.376366730 4.199343456 0.000000000 8 7.170454862 5.376366730 3.597397180 0.000000000 9 3.390614222 5.376366730 1.301804864 0.000000000 10 10.933343046 5.376366730 1.287917847 0.000000000 11 9.922087667 1.792122243 33.031076838 0.000000000 12 5.802995789 1.792122243 34.452145594 0.000000000 13 10.418047098 5.376366730 35.778843112 0.000000000 14 3.723814921 5.376366730 35.950054232 0.000000000 15 -0.125990192 5.376366730 38.233566837 0.000000000 16 7.225572029 5.376366730 38.891831226 0.000000000 17 -0.060620901 1.792122243 40.894303529 0.000000000 18 7.079200676 1.792122243 41.478482011 0.000000000 19 10.859041317 1.792122243 43.774074327 0.000000000 20 3.316312493 1.792122243 43.787961344 0.000000000 === Symmetrized internal coordinates === 1 0.303540208 0.750000000 0.267226015 2 0.591234557 0.750000000 0.235825648 3 0.268623292 0.250000000 0.206277592 4 0.736379020 0.250000000 0.202665107 5 0.005174589 0.250000000 0.152131676 6 0.491407961 0.250000000 0.137331523 7 0.000354225 0.750000000 0.093125086 8 0.501390402 0.750000000 0.079973700 9 0.237049073 0.750000000 0.028962322 10 0.764110023 0.750000000 0.028862035 11 0.696459792 0.250000000 0.732773985 12 0.408765443 0.250000000 0.764174352 13 0.731376708 0.750000000 0.793722408 14 0.263620980 0.750000000 0.797334893 15 -0.005174589 0.750000000 0.847868324 16 0.508592039 0.750000000 0.862668477 17 -0.000354225 0.250000000 0.906874914 18 0.498609598 0.250000000 0.920026300 19 0.762950927 0.250000000 0.971037678 20 0.235889977 0.250000000 0.971137965 === Lattice parameters === a ,b ,c = 14.31092267 7.16848897 45.09368859 Bohr alpha,beta,gamma = 90.00000000 90.14896754 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 3.5842 0.0000 1.0000 0.0000 0.5000 -0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 3.5842 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 58 KNXP,KNYP,KNZP = 19 10 58 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 58 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5027 39977 39977 !pwBS kgp_reduced = 39977 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 39977 !kgp = 39977 !kgp_reduced = 39977 !|| ista_kngp, iend_kngp = 1, 1999, mp_kngp = 1999, kngp = 39977 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 777 n_rGpv = 19 10 58 mmdim = 38 20 116 !pwBS: g_list size = 38 20 116 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 186602880 211933696 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 202416704 130993920 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1097 -0.3287 0.0695 -0.2500 -0.3750 0.5000 0.5000 2 -0.1097 -0.1096 0.0695 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5023 5023 6195 !# JJT(=sum(iba)) = 9991 MEAN GRV = 3.99982008 !# pwbs kg_gamma = 0 ! iba( 1) = 4968, nbase( 4968, 1) = 6195 ! iba( 2) = 5023, nbase( 5023, 2) = 5679 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 1999, mp_kgpm = 1999, kgpm = 39977 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4968 <> !|| ik = 2 iba( 2) = 5023 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002063955019 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2063955019D-02 alf = 2.166667 aamin = 13.000000 ! kg = 39977 newldg = 13297 Ewald sum = 0.192198240474D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 14 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.84600 1 1 2 8 m_XC_cal_potential 0.08900 4 2 3 15 m_ES_Vnonlocal_W 0.04100 8 3 4 11 betar_dot_Psi 0.03600 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03300 42 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 4 m_PP_local_part 0.01300 1 8 9 16 evolve_WFs_in_subspace 0.01200 2 9 10 12 energy_eigen_values 0.01200 4 10 11 22 m_CD_softpart 0.01100 1 11 12 10 modified_gram_schmidt 0.01000 4 12 13 25 m_CD_mix_pulay 0.00100 1 13 14 23 m_CD_hardpart 0.00100 1 14 <> ---- iteration(total, unitcell, ionic, elelctronic) = 8948 236 1 1 ---- TOTAL ENERGY FOR 8948 -TH ITER= -49.545192673817 edel = 0.290597D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.300799353804 HA= 209.929113336301 XC= -21.974347284312 LO= -498.659503258517 NL= 17.660504705313 EW= 192.198240473595 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1040, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 8948) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.48 6 1 2 17 decide_correction_vector 0.05400 20.93 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04100 15.89 54 3 4 15 m_ES_Vnonlocal_W 0.04000 15.50 8 4 5 20 prepare_Hloc_phi 0.04000 15.50 6 5 6 11 betar_dot_Psi 0.03000 11.63 10 6 7 8 m_XC_cal_potential 0.02300 8.91 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.43 2 8 9 22 m_CD_softpart 0.00800 3.10 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.33 6 10 Total cputime of ( 8948 )-th iteration 0.25800 / 1942.265 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8949 236 1 2 ---- TOTAL ENERGY FOR 8949 -TH ITER= -76.089966520794 edel = -0.265448D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.715196743302 HA= 284.132131840792 XC= -24.215554424176 LO= -581.592435455866 NL= 20.672768112600 EW= 192.198240473595 PC= 0.000000000000 EN= -0.000313811041 PHYSICALLY CORRECT ENERGY = -76.089809615274 ### Warning(4202): Number of <> = 82, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8950 236 1 3 ---- TOTAL ENERGY FOR 8950 -TH ITER= -77.786679663884 edel = -0.169671D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.710321541798 HA= 282.630115708148 XC= -24.385374319874 LO= -579.568738150257 NL= 19.628755082706 EW= 192.198240473595 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8951 236 1 4 ---- TOTAL ENERGY FOR 8951 -TH ITER= -78.212238031268 edel = -0.425558D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.234748291433 HA= 280.991649713602 XC= -24.280560209454 LO= -577.250947847312 NL= 18.894631546868 EW= 192.198240473595 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8952 236 1 5 ---- TOTAL ENERGY FOR 8952 -TH ITER= -78.436781343875 edel = -0.224543D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.321978928473 HA= 277.992463711334 XC= -23.957655515356 LO= -572.621565359116 NL= 17.629756417194 EW= 192.198240473595 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8953 236 1 6 ---- TOTAL ENERGY FOR 8953 -TH ITER= -78.458656978073 edel = -0.218756D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.356465241286 HA= 277.695446336339 XC= -23.967759683830 LO= -572.368224930529 NL= 17.627175585066 EW= 192.198240473595 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8954 236 1 7 ---- TOTAL ENERGY FOR 8954 -TH ITER= -78.518584517759 edel = -0.599275D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.303204091002 HA= 275.564489299179 XC= -23.949380142937 LO= -570.125180449442 NL= 17.490042210844 EW= 192.198240473595 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8955 236 1 8 ---- TOTAL ENERGY FOR 8955 -TH ITER= -78.550765467682 edel = -0.321809D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.188292435750 HA= 273.934442729201 XC= -23.908306196763 LO= -568.363805255102 NL= 17.400370345637 EW= 192.198240473595 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 222, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8956 236 1 9 ---- TOTAL ENERGY FOR 8956 -TH ITER= -78.590690426529 edel = -0.399250D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.153251580528 HA= 270.975241845718 XC= -23.894224548117 LO= -565.441799845935 NL= 17.418600067682 EW= 192.198240473595 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1963, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8957 236 1 10 ---- TOTAL ENERGY FOR 8957 -TH ITER= -78.599498994617 edel = -0.880857D-02 : SOLVER = SUBMAT + PKOSUGI KI= 30.104852302369 HA= 269.519165264162 XC= -23.876075247905 LO= -563.939949675044 NL= 17.394267888207 EW= 192.198240473595 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2548, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8958 236 1 11 ---- TOTAL ENERGY FOR 8958 -TH ITER= -78.600779135773 edel = -0.128014D-02 : SOLVER = SUBMAT + RMM3 KI= 30.110242864091 HA= 269.512099808284 XC= -23.876686583847 LO= -563.948169018530 NL= 17.403493320634 EW= 192.198240473595 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3799, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 8958) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.16 8 1 2 11 betar_dot_Psi 0.03000 18.87 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02500 15.72 36 3 4 8 m_XC_cal_potential 0.02400 15.09 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.18 2 5 6 22 m_CD_softpart 0.00700 4.40 1 6 7 12 energy_eigen_values 0.00400 2.52 2 7 8 10 modified_gram_schmidt 0.00200 1.26 2 8 9 25 m_CD_mix_pulay 0.00100 0.63 1 9 Total cputime of ( 8958 )-th iteration 0.15900 / 1944.759 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8959 236 1 12 ---- TOTAL ENERGY FOR 8959 -TH ITER= -78.602986990133 edel = -0.220785D-02 : SOLVER = SUBMAT + RMM3 KI= 30.091505101774 HA= 269.048588456223 XC= -23.868401760517 LO= -563.466887925958 NL= 17.393968664750 EW= 192.198240473595 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4201, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8960 236 1 13 ---- TOTAL ENERGY FOR 8960 -TH ITER= -78.604537209271 edel = -0.155022D-02 : SOLVER = SUBMAT + RMM3 KI= 30.065230608982 HA= 268.334159085728 XC= -23.857726969387 LO= -562.726265365447 NL= 17.381824957258 EW= 192.198240473595 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3298, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8961 236 1 14 ---- TOTAL ENERGY FOR 8961 -TH ITER= -78.604772526694 edel = -0.235317D-03 : SOLVER = SUBMAT + RMM3 KI= 30.055708493148 HA= 268.200417178449 XC= -23.854209704264 LO= -562.580430917319 NL= 17.375501949698 EW= 192.198240473595 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8962 236 1 15 ---- TOTAL ENERGY FOR 8962 -TH ITER= -78.604791997531 edel = -0.194708D-04 : SOLVER = SUBMAT + RMM3 KI= 30.052340066533 HA= 268.344393083508 XC= -23.853255060480 LO= -562.720757099643 NL= 17.374246538956 EW= 192.198240473595 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8963 236 1 16 ---- TOTAL ENERGY FOR 8963 -TH ITER= -78.604863272539 edel = -0.712750D-04 : SOLVER = SUBMAT + RMM3 KI= 30.046326790666 HA= 268.203532075124 XC= -23.851076835761 LO= -562.572910010807 NL= 17.371024234643 EW= 192.198240473595 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8964 236 1 17 ---- TOTAL ENERGY FOR 8964 -TH ITER= -78.604884590532 edel = -0.213180D-04 : SOLVER = SUBMAT + RMM3 KI= 30.045678474718 HA= 268.136506522396 XC= -23.850757461423 LO= -562.505761317696 NL= 17.371208717879 EW= 192.198240473595 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8965 236 1 18 ---- TOTAL ENERGY FOR 8965 -TH ITER= -78.604887933401 edel = -0.334287D-05 : SOLVER = SUBMAT + RMM3 KI= 30.045084541253 HA= 268.092667217200 XC= -23.850485598288 LO= -562.461714369679 NL= 17.371319802518 EW= 192.198240473595 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8966 236 1 19 ---- TOTAL ENERGY FOR 8966 -TH ITER= -78.604890745846 edel = -0.281244D-05 : SOLVER = SUBMAT + RMM3 KI= 30.045911708731 HA= 268.111240005405 XC= -23.850786478069 LO= -562.481530568195 NL= 17.372034112687 EW= 192.198240473595 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 8966) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 23.26 8 1 2 11 betar_dot_Psi 0.03200 18.60 10 2 3 13 m_ES_WF_in_Rspace(1) 0.03100 18.02 36 3 4 8 m_XC_cal_potential 0.02400 13.95 2 4 5 16 evolve_WFs_in_subspace 0.01300 7.56 2 5 6 10 modified_gram_schmidt 0.01200 6.98 2 6 7 22 m_CD_softpart 0.00700 4.07 1 7 8 12 energy_eigen_values 0.00500 2.91 2 8 9 23 m_CD_hardpart 0.00100 0.58 1 9 10 25 m_CD_mix_pulay 0.00100 0.58 1 10 Total cputime of ( 8966 )-th iteration 0.17200 / 1946.044 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8967 236 1 20 ---- TOTAL ENERGY FOR 8967 -TH ITER= -78.604891671109 edel = -0.925263D-06 : SOLVER = SUBMAT + RMM3 KI= 30.046108181379 HA= 268.119300470745 XC= -23.850839562123 LO= -562.489809396974 NL= 17.372108162269 EW= 192.198240473595 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 8967) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.16 8 1 2 11 betar_dot_Psi 0.03000 18.87 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 16.98 36 3 4 8 m_XC_cal_potential 0.02400 15.09 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.18 2 5 6 22 m_CD_softpart 0.00700 4.40 1 6 7 12 energy_eigen_values 0.00500 3.14 2 7 8 10 modified_gram_schmidt 0.00200 1.26 2 8 9 25 m_CD_mix_pulay 0.00100 0.63 1 9 Total cputime of ( 8967 )-th iteration 0.15900 / 1946.203 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8968 236 1 21 ---- TOTAL ENERGY FOR 8968 -TH ITER= -78.604892078704 edel = -0.407596D-06 : SOLVER = SUBMAT + RMM3 KI= 30.045987568581 HA= 268.121712758872 XC= -23.850806768639 LO= -562.492008673436 NL= 17.371982562323 EW= 192.198240473595 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8969 236 1 22 ---- TOTAL ENERGY FOR 8969 -TH ITER= -78.604892332693 edel = -0.253989D-06 : SOLVER = SUBMAT + RMM3 KI= 30.045768585420 HA= 268.121926510880 XC= -23.850728920124 LO= -562.491965185215 NL= 17.371866202750 EW= 192.198240473595 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8970 236 1 23 ---- TOTAL ENERGY FOR 8970 -TH ITER= -78.604892451264 edel = -0.118571D-06 : SOLVER = SUBMAT + RMM3 KI= 30.045708597497 HA= 268.121272902533 XC= -23.850707359231 LO= -562.491267942742 NL= 17.371860877084 EW= 192.198240473595 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8971 236 1 24 ---- TOTAL ENERGY FOR 8971 -TH ITER= -78.604892499121 edel = -0.478569D-07 : SOLVER = SUBMAT + RMM3 KI= 30.045690420082 HA= 268.121743221828 XC= -23.850700037558 LO= -562.491724165826 NL= 17.371857588757 EW= 192.198240473595 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8972 236 1 25 ---- TOTAL ENERGY FOR 8972 -TH ITER= -78.604892541282 edel = -0.421609D-07 : SOLVER = SUBMAT + RMM3 KI= 30.045679292200 HA= 268.121388210174 XC= -23.850695444428 LO= -562.491371016715 NL= 17.371865943892 EW= 192.198240473595 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8973 236 1 26 ---- TOTAL ENERGY FOR 8973 -TH ITER= -78.604892561761 edel = -0.204791D-07 : SOLVER = SUBMAT + RMM3 KI= 30.045675421655 HA= 268.121229050856 XC= -23.850693805174 LO= -562.491209182051 NL= 17.371865479358 EW= 192.198240473595 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8974 236 1 27 ---- TOTAL ENERGY FOR 8974 -TH ITER= -78.604892572264 edel = -0.105031D-07 : SOLVER = SUBMAT + RMM3 KI= 30.045675165518 HA= 268.121205669292 XC= -23.850692964799 LO= -562.491187284485 NL= 17.371866368616 EW= 192.198240473595 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8975 236 1 28 ---- TOTAL ENERGY FOR 8975 -TH ITER= -78.604892584347 edel = -0.120822D-07 : SOLVER = SUBMAT + RMM3 KI= 30.045673542720 HA= 268.121070191215 XC= -23.850692364974 LO= -562.491049679139 NL= 17.371865252236 EW= 192.198240473595 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8976 236 1 29 ---- TOTAL ENERGY FOR 8976 -TH ITER= -78.604892587134 edel = -0.278742D-08 : SOLVER = SUBMAT + RMM3 KI= 30.045663209957 HA= 268.120820026439 XC= -23.850688230229 LO= -562.490787886893 NL= 17.371859819997 EW= 192.198240473595 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8977 236 1 30 ---- TOTAL ENERGY FOR 8977 -TH ITER= -78.604892588716 edel = -0.158155D-08 : SOLVER = SUBMAT + RMM3 KI= 30.045663994757 HA= 268.120902411337 XC= -23.850688519726 LO= -562.490871442633 NL= 17.371860493955 EW= 192.198240473595 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1582D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.986709607287D-03 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 8977 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.327568 5.376367 12.044802 -0.000006 0.000000 0.000987 0.000987 !forc 2 11 9.922088 1.792122 33.031077 0.000006 0.000000 -0.000987 0.000987 !forc 3 2 8.446660 5.376367 10.623734 -0.000029 0.000000 0.000827 0.000827 !forc 4 12 5.802996 1.792122 34.452146 0.000029 0.000000 -0.000827 0.000827 !forc 5 3 3.831608 1.792122 9.297036 -0.000016 0.000000 0.000767 0.000768 !forc 6 13 10.418047 5.376367 35.778843 0.000016 0.000000 -0.000767 0.000768 !forc 7 4 10.525841 1.792122 9.125825 -0.000031 0.000000 0.000719 0.000719 !forc 8 14 3.723815 5.376367 35.950054 0.000031 0.000000 -0.000719 0.000719 !forc 9 5 0.064734 1.792122 6.860080 -0.000016 0.000000 0.000558 0.000558 !forc 10 15 -0.125990 5.376367 38.233567 0.000016 0.000000 -0.000558 0.000558 STRESS TENSOR KI 0.0042888563 0.0000000000 0.0000093091 0.0000000000 0.0043287902 0.0000000000 0.0000093091 0.0000000000 0.0043721471 STRESS TENSOR G1 -0.0004266271 -0.0000000000 -0.0000045658 -0.0000000000 -0.0004249610 -0.0000000000 -0.0000045658 -0.0000000000 -0.0004367590 STRESS TENSOR G2 0.0003023552 0.0000000000 0.0000030268 0.0000000000 0.0003022745 0.0000000000 0.0000030268 0.0000000000 0.0003084452 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014552489 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014552489 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014552489 STRESS TENSOR XC -0.0015795208 -0.0000000000 -0.0000015390 -0.0000000000 -0.0015779353 -0.0000000000 -0.0000015390 -0.0000000000 -0.0015835626 STRESS TENSOR LO -0.1170357127 -0.0000000000 0.0010050362 -0.0000000000 -0.1190850547 -0.0000000000 0.0010050362 -0.0000000000 0.1125932197 STRESS TENSOR HA 0.0563992080 0.0000000000 -0.0003176349 0.0000000000 0.0572516438 0.0000000000 -0.0003176349 0.0000000000 -0.0556918670 STRESS TENSOR NL 0.0052649171 0.0000000000 -0.0000538983 0.0000000000 0.0052723899 0.0000000000 -0.0000538983 0.0000000000 0.0052351139 STRESS TENSOR EW 0.0526508300 0.0000000000 -0.0006416628 0.0000000000 0.0538229866 0.0000000000 -0.0006416628 0.0000000000 -0.0649267987 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000114220 0.0000000000 -0.0000003897 0.0000000000 0.0000128204 -0.0000000000 -0.0000003897 -0.0000000000 -0.0000017475 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000114220 0.0000000000 -0.0000003897 0.0000000000 0.0000128204 -0.0000000000 -0.0000003897 -0.0000000000 -0.0000017475 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.32756787 5.37636673 12.04480235 0.3035402 0.7500000 0.2672260 !ion 2 8.44665975 5.37636673 10.62373360 0.5912346 0.7500000 0.2358256 !ion 3 3.83160844 1.79212224 9.29703608 0.2686233 0.2500000 0.2062776 !ion 4 10.52584062 1.79212224 9.12582496 0.7363790 0.2500000 0.2026651 !ion 5 0.06473409 1.79212224 6.86008015 0.0051746 0.2500000 0.1521317 !ion 6 7.02408351 1.79212224 6.18404797 0.4914080 0.2500000 0.1373315 !ion 7 -0.00063520 5.37636673 4.19934346 0.0003542 0.7500000 0.0931251 !ion 8 7.17045486 5.37636673 3.59739718 0.5013904 0.7500000 0.0799737 !ion 9 3.39061422 5.37636673 1.30180486 0.2370491 0.7500000 0.0289623 !ion 10 10.93334305 5.37636673 1.28791785 0.7641100 0.7500000 0.0288620 !ion 11 9.92208767 1.79212224 33.03107684 0.6964598 0.2500000 0.7327740 !ion 12 5.80299579 1.79212224 34.45214559 0.4087654 0.2500000 0.7641744 !ion 13 10.41804710 5.37636673 35.77884311 0.7313767 0.7500000 0.7937224 !ion 14 3.72381492 5.37636673 35.95005423 0.2636210 0.7500000 0.7973349 !ion 15 -0.12599019 5.37636673 38.23356684 -0.0051746 0.7500000 0.8478683 !ion 16 7.22557203 5.37636673 38.89183123 0.5085920 0.7500000 0.8626685 !ion 17 -0.06062090 1.79212224 40.89430353 -0.0003542 0.2500000 0.9068749 !ion 18 7.07920068 1.79212224 41.47848201 0.4986096 0.2500000 0.9200263 !ion 19 10.85904132 1.79212224 43.77407433 0.7629509 0.2500000 0.9710377 !ion 20 3.31631249 1.79212224 43.78796134 0.2358900 0.2500000 0.9711380 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.06417730 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.009768 0.021083 0.028037 0.075354 0.086663 0.103039 ik = 2 0.033891 0.047058 0.053703 0.103852 0.105307 0.136748 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.04100 8 2 3 11 betar_dot_Psi 0.03100 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02800 36 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01200 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00500 2 8 9 25 m_CD_mix_pulay 0.00200 1 9 10 10 modified_gram_schmidt 0.00200 2 10 11 23 m_CD_hardpart 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303540 0.750000 0.267226 4.3276 5.3764 12.0448 1 1 1 !** 2 0.591235 0.750000 0.235826 8.4467 5.3764 10.6237 1 1 1 !** 3 0.268623 0.250000 0.206278 3.8316 1.7921 9.2970 1 1 1 !** 4 0.736379 0.250000 0.202665 10.5258 1.7921 9.1258 1 1 1 !** 5 0.005175 0.250000 0.152132 0.0647 1.7921 6.8601 1 1 1 !** 6 0.491408 0.250000 0.137332 7.0241 1.7921 6.1840 1 1 1 !** 7 0.000354 0.750000 0.093125 -0.0006 5.3764 4.1993 1 1 1 !** 8 0.501390 0.750000 0.079974 7.1705 5.3764 3.5974 1 1 1 !** 9 0.237049 0.750000 0.028962 3.3906 5.3764 1.3018 1 1 1 !** 10 0.764110 0.750000 0.028862 10.9333 5.3764 1.2879 1 1 1 !** 11 0.696460 0.250000 0.732774 9.9221 1.7921 33.0311 1 1 1 !** 12 0.408765 0.250000 0.764174 5.8030 1.7921 34.4521 1 1 1 !** 13 0.731377 0.750000 0.793722 10.4180 5.3764 35.7788 1 1 1 !** 14 0.263621 0.750000 0.797335 3.7238 5.3764 35.9501 1 1 1 !** 15 -0.005175 0.750000 0.847868 -0.1260 5.3764 38.2336 1 1 1 !** 16 0.508592 0.750000 0.862668 7.2256 5.3764 38.8918 1 1 1 !** 17 -0.000354 0.250000 0.906875 -0.0606 1.7921 40.8943 1 1 1 !** 18 0.498610 0.250000 0.920026 7.0792 1.7921 41.4785 1 1 1 !** 19 0.762951 0.250000 0.971038 10.8590 1.7921 43.7741 1 1 1 !** 20 0.235890 0.250000 0.971138 3.3163 1.7921 43.7880 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.3109116375 -0.0000000000 -0.0177677947 b_vector -0.0000000000 7.1684889732 -0.0000000000 c_vector -0.0612560989 0.0000000000 45.0936469855 -- stress tensor obtained from iteration_unit_cell 236 -- -0.0000114220 0.0000000000 -0.0000003897 0.0000000000 0.0000128204 -0.0000000000 -0.0000003897 -0.0000000000 -0.0000017475 -- current cps and pos -- 4.3275678716 5.3763667299 12.0448023529 0.3035402080 0.7500000000 0.2672260152 8.4466597495 5.3763667299 10.6237335966 0.5912345575 0.7500000000 0.2358256482 3.8316084409 1.7921222433 9.2970360786 0.2686232924 0.2500000000 0.2062775922 10.5258406179 1.7921222433 9.1258249589 0.7363790203 0.2500000000 0.2026651070 0.0647340926 1.7921222433 6.8600801487 0.0051745890 0.2500000000 0.1521316759 7.0240835091 1.7921222433 6.1840479653 0.4914079606 0.2500000000 0.1373315226 -0.0006351975 5.3763667299 4.1993434564 0.0003542250 0.7500000000 0.0931250859 7.1704548623 5.3763667299 3.5973971795 0.5013904020 0.7500000000 0.0799736997 3.3906142219 5.3763667299 1.3018048640 0.2370490732 0.7500000000 0.0289623215 10.9333430459 5.3763667299 1.2879178470 0.7641100231 0.7500000000 0.0288620345 9.9220876670 1.7921222433 33.0310768379 0.6964597920 0.2500000000 0.7327739848 5.8029957891 1.7921222433 34.4521455942 0.4087654425 0.2500000000 0.7641743518 10.4180470977 5.3763667299 35.7788431123 0.7313767076 0.7500000000 0.7937224078 3.7238149207 5.3763667299 35.9500542320 0.2636209797 0.7500000000 0.7973348930 -0.1259901916 5.3763667299 38.2335668368 -0.0051745890 0.7500000000 0.8478683241 7.2255720295 5.3763667299 38.8918312256 0.5085920394 0.7500000000 0.8626684774 -0.0606209014 1.7921222433 40.8943035291 -0.0003542250 0.2500000000 0.9068749141 7.0792006763 1.7921222433 41.4784820113 0.4986095980 0.2500000000 0.9200263003 10.8590413167 1.7921222433 43.7740743268 0.7629509268 0.2500000000 0.9710376785 3.3163124928 1.7921222433 43.7879613439 0.2358899769 0.2500000000 0.9711379655 -- max. stress : 0.0000128204 -- -- force acting on the unit cell -- a_vector -0.0001634524 -0.0000000000 -0.0000055463 b_vector 0.0000000000 0.0000919028 0.0000000000 c_vector -0.0000168746 0.0000000000 -0.0000787770 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0001386946 0.0000000000 0.0000491590 b_vector -0.0000000000 0.0001350524 0.0000000000 c_vector 0.0001458696 0.0000000000 -0.0077731396 max: 0.0077731396 -- new lattice -- a_vector 14.3107729429 -0.0000000000 -0.0177186356 b_vector -0.0000000000 7.1686240256 -0.0000000000 c_vector -0.0611102293 0.0000000000 45.0858738459 -- new cps and pos -- 4.3275647524 5.3764680192 12.0427400896 0.3035402080 0.7500000000 0.2672260152 8.4466121483 5.3764680192 10.6219295555 0.5912345575 0.7500000000 0.2358256482 3.8316012740 1.7921560064 9.2954458593 0.2686232924 0.2500000000 0.2062775922 10.5257680488 1.7921560064 9.1242858144 0.7363790203 0.2500000000 0.2026651070 0.0647555663 1.7921560064 6.8588978623 0.0051745890 0.2500000000 0.1521316759 7.0240353860 1.7921560064 6.1830046253 0.4914079606 0.2500000000 0.1373315226 -0.0006216625 5.3764680192 4.1986195995 0.0003542250 0.7500000000 0.0931250859 7.1703969879 5.3764680192 3.5968001806 0.5013904020 0.7500000000 0.0799736997 3.3905855692 5.3764680192 1.3015913889 0.2370490732 0.7500000000 0.0289623215 10.9332412780 5.3764680192 1.2877310612 0.7641100231 0.7500000000 0.0288620345 9.9220979613 1.7921560064 33.0254151207 0.6964597920 0.2500000000 0.7327739848 5.8030505654 1.7921560064 34.4462256548 0.4087654425 0.2500000000 0.7641743518 10.4180614397 5.3764680192 35.7727093510 0.7313767076 0.7500000000 0.7937224078 3.7238946649 5.3764680192 35.9438693959 0.2636209797 0.7500000000 0.7973348930 -0.1258657956 5.3764680192 38.2269759836 -0.0051745890 0.7500000000 0.8478683241 7.2256273277 5.3764680192 38.8851505850 0.5085920394 0.7500000000 0.8626684774 -0.0604885668 1.7921560064 40.8872542464 -0.0003542250 0.2500000000 0.9068749141 7.0792657257 1.7921560064 41.4713550297 0.4986095980 0.2500000000 0.9200263003 10.8590771444 1.7921560064 43.7665638214 0.7629509268 0.2500000000 0.9710376785 3.3164214356 1.7921560064 43.7804241491 0.2358899769 0.2500000000 0.9711379655 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4391 0.0000 0.0002 14.3108 -0.0000 -0.0611 0.0000 0.8765 0.0000 -0.0000 7.1686 0.0000 0.0006 -0.0000 0.1394 -0.0177 -0.0000 45.0859 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.31078 a2= 7.16862 a3= 45.08592 a.u. a = 90.00000 b = 90.14860 g = 90.00000 deg. axis angle 19.49070 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4391 0.0000 0.0002 14.3108 -0.0000 -0.0611 0.0000 0.8765 0.0000 -0.0000 7.1686 0.0000 0.0006 -0.0000 0.1394 -0.0177 -0.0000 45.0859 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.327564752 5.376468019 12.042740090 0.000000000 2 8.446612148 5.376468019 10.621929555 0.000000000 3 3.831601274 1.792156006 9.295445859 0.000000000 4 10.525768049 1.792156006 9.124285814 0.000000000 5 0.064755566 1.792156006 6.858897862 0.000000000 6 7.024035386 1.792156006 6.183004625 0.000000000 7 -0.000621662 5.376468019 4.198619600 0.000000000 8 7.170396988 5.376468019 3.596800181 0.000000000 9 3.390585569 5.376468019 1.301591389 0.000000000 10 10.933241278 5.376468019 1.287731061 0.000000000 11 9.922097961 1.792156006 33.025415121 0.000000000 12 5.803050565 1.792156006 34.446225655 0.000000000 13 10.418061440 5.376468019 35.772709351 0.000000000 14 3.723894665 5.376468019 35.943869396 0.000000000 15 -0.125865796 5.376468019 38.226975984 0.000000000 16 7.225627328 5.376468019 38.885150585 0.000000000 17 -0.060488567 1.792156006 40.887254246 0.000000000 18 7.079265726 1.792156006 41.471355030 0.000000000 19 10.859077144 1.792156006 43.766563821 0.000000000 20 3.316421436 1.792156006 43.780424149 0.000000000 === Symmetrized internal coordinates === 1 0.303540208 0.750000000 0.267226015 2 0.591234557 0.750000000 0.235825648 3 0.268623292 0.250000000 0.206277592 4 0.736379020 0.250000000 0.202665107 5 0.005174589 0.250000000 0.152131676 6 0.491407961 0.250000000 0.137331523 7 0.000354225 0.750000000 0.093125086 8 0.501390402 0.750000000 0.079973700 9 0.237049073 0.750000000 0.028962322 10 0.764110023 0.750000000 0.028862035 11 0.696459792 0.250000000 0.732773985 12 0.408765443 0.250000000 0.764174352 13 0.731376708 0.750000000 0.793722408 14 0.263620980 0.750000000 0.797334893 15 -0.005174589 0.750000000 0.847868324 16 0.508592039 0.750000000 0.862668477 17 -0.000354225 0.250000000 0.906874914 18 0.498609598 0.250000000 0.920026300 19 0.762950927 0.250000000 0.971037678 20 0.235889977 0.250000000 0.971137965 === Lattice parameters === a ,b ,c = 14.31078391 7.16862403 45.08591526 Bohr alpha,beta,gamma = 90.00000000 90.14859945 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 3.5843 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 3.5843 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 -0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 58 KNXP,KNYP,KNZP = 19 10 58 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 58 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5027 39977 39977 !pwBS kgp_reduced = 39977 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 39977 !kgp = 39977 !kgp_reduced = 39977 !|| ista_kngp, iend_kngp = 1, 1999, mp_kngp = 1999, kngp = 39977 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 777 n_rGpv = 19 10 58 mmdim = 38 20 116 !pwBS: g_list size = 38 20 116 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 189365376 193872768 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 130994112 202410496 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1097 -0.3287 0.0695 -0.2500 -0.3750 0.5000 0.5000 2 -0.1097 -0.1096 0.0695 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5022 5022 6195 !# JJT(=sum(iba)) = 9988 MEAN GRV = 3.99974614 !# pwbs kg_gamma = 0 ! iba( 1) = 4966, nbase( 4966, 1) = 6195 ! iba( 2) = 5022, nbase( 5022, 2) = 5679 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 1999, mp_kgpm = 1999, kgpm = 39977 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4966 <> !|| ik = 2 iba( 2) = 5022 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002064291959 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2064291959D-02 alf = 2.166667 aamin = 13.000000 ! kg = 39977 newldg = 13297 Ewald sum = 0.192144155007D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 16 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.84500 1 1 2 8 m_XC_cal_potential 0.08700 4 2 3 15 m_ES_Vnonlocal_W 0.04100 8 3 4 11 betar_dot_Psi 0.03700 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03300 42 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 4 m_PP_local_part 0.01300 1 8 9 16 evolve_WFs_in_subspace 0.01200 2 9 10 12 energy_eigen_values 0.01100 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00400 4 12 13 25 m_CD_mix_pulay 0.00200 1 13 14 7 m_CD_initial_CD_by_Gauss_func_kt 0.00100 1 14 15 23 m_CD_hardpart 0.00100 1 15 16 30 m_CD_wd_chgq 0.00100 1 16 <> ---- iteration(total, unitcell, ionic, elelctronic) = 8978 237 1 1 ---- TOTAL ENERGY FOR 8978 -TH ITER= -49.587035528060 edel = 0.290179D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.233878414351 HA= 208.781035700908 XC= -21.957793672083 LO= -497.229295844347 NL= 17.440984865728 EW= 192.144155007383 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1202, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 8978) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.57 6 1 2 17 decide_correction_vector 0.05400 21.01 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04100 15.95 54 3 4 15 m_ES_Vnonlocal_W 0.04100 15.95 8 4 5 20 prepare_Hloc_phi 0.04000 15.56 6 5 6 11 betar_dot_Psi 0.02800 10.89 10 6 7 8 m_XC_cal_potential 0.02300 8.95 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.06 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00800 3.11 6 9 10 22 m_CD_softpart 0.00700 2.72 1 10 Total cputime of ( 8978 )-th iteration 0.25700 / 1949.108 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8979 237 1 2 ---- TOTAL ENERGY FOR 8979 -TH ITER= -76.062766727700 edel = -0.264757D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.685949296181 HA= 284.539349478797 XC= -24.218667252613 LO= -581.844946389225 NL= 20.631974902519 EW= 192.144155007383 PC= 0.000000000000 EN= -0.000581770742 PHYSICALLY CORRECT ENERGY = -76.062475842328 ### Warning(4202): Number of <> = 35, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8980 237 1 3 ---- TOTAL ENERGY FOR 8980 -TH ITER= -77.814990238083 edel = -0.175222D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.652813653974 HA= 283.603699797091 XC= -24.381307638179 LO= -580.483135358589 NL= 19.648784300237 EW= 192.144155007383 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8981 237 1 4 ---- TOTAL ENERGY FOR 8981 -TH ITER= -78.219393365994 edel = -0.404403D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.212912073549 HA= 281.425481403233 XC= -24.277675763808 LO= -577.646091953199 NL= 18.921825866846 EW= 192.144155007383 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8982 237 1 5 ---- TOTAL ENERGY FOR 8982 -TH ITER= -78.428485177335 edel = -0.209092D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.330242760267 HA= 278.322572419635 XC= -23.961273322774 LO= -572.904143484279 NL= 17.639961442432 EW= 192.144155007383 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8983 237 1 6 ---- TOTAL ENERGY FOR 8983 -TH ITER= -78.459625879491 edel = -0.311407D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.340582801762 HA= 277.607435252652 XC= -23.962566450155 LO= -572.200386613387 NL= 17.611154122252 EW= 192.144155007383 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8984 237 1 7 ---- TOTAL ENERGY FOR 8984 -TH ITER= -78.527020138737 edel = -0.673943D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.316821522508 HA= 275.109437669403 XC= -23.954887995945 LO= -569.643479762461 NL= 17.500933420375 EW= 192.144155007383 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8985 237 1 8 ---- TOTAL ENERGY FOR 8985 -TH ITER= -78.546280781252 edel = -0.192606D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.243168468424 HA= 274.211581317143 XC= -23.928061025975 LO= -568.649577206297 NL= 17.432452658069 EW= 192.144155007383 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 359, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8986 237 1 9 ---- TOTAL ENERGY FOR 8986 -TH ITER= -78.581387070819 edel = -0.351063D-01 : SOLVER = SUBMAT + RMM3 KI= 30.169592257378 HA= 271.823004136563 XC= -23.899402086671 LO= -566.235461076345 NL= 17.416724690872 EW= 192.144155007383 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1023, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 8986) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04200 25.45 8 1 2 11 betar_dot_Psi 0.03000 18.18 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 16.36 36 3 4 8 m_XC_cal_potential 0.02300 13.94 2 4 5 16 evolve_WFs_in_subspace 0.01300 7.88 2 5 6 10 modified_gram_schmidt 0.00900 5.45 2 6 7 22 m_CD_softpart 0.00700 4.24 1 7 8 12 energy_eigen_values 0.00400 2.42 2 8 9 25 m_CD_mix_pulay 0.00100 0.61 1 9 Total cputime of ( 8986 )-th iteration 0.16500 / 1951.077 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8987 237 1 10 ---- TOTAL ENERGY FOR 8987 -TH ITER= -78.590826078689 edel = -0.943901D-02 : SOLVER = SUBMAT + RMM3 KI= 30.135022064668 HA= 270.758985819016 XC= -23.886740641250 LO= -565.147419692814 NL= 17.405171364307 EW= 192.144155007383 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 376, (node 0) = 0 << CPU Time Consumption -- TOP 8 Subroutines ( 8987) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.32 8 1 2 11 betar_dot_Psi 0.02900 18.35 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 17.72 36 3 4 8 m_XC_cal_potential 0.02400 15.19 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.86 2 5 6 22 m_CD_softpart 0.00700 4.43 1 6 7 12 energy_eigen_values 0.00500 3.16 2 7 8 10 modified_gram_schmidt 0.00200 1.27 2 8 Total cputime of ( 8987 )-th iteration 0.15800 / 1951.234 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 8988 237 1 11 ---- TOTAL ENERGY FOR 8988 -TH ITER= -78.592827948474 edel = -0.200187D-02 : SOLVER = SUBMAT + RMM3 KI= 30.134169382828 HA= 270.808035162301 XC= -23.885943636237 LO= -565.195811593886 NL= 17.402567729137 EW= 192.144155007383 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2759, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8989 237 1 12 ---- TOTAL ENERGY FOR 8989 -TH ITER= -78.596371437410 edel = -0.354349D-02 : SOLVER = SUBMAT + RMM3 KI= 30.126806587383 HA= 270.014467670453 XC= -23.882546345745 LO= -564.404170581795 NL= 17.404916224911 EW= 192.144155007383 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3640, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8990 237 1 13 ---- TOTAL ENERGY FOR 8990 -TH ITER= -78.603417595170 edel = -0.704616D-02 : SOLVER = SUBMAT + RMM3 KI= 30.091074806894 HA= 268.743812709922 XC= -23.867940403415 LO= -563.112187130208 NL= 17.397667414254 EW= 192.144155007383 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4111, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8991 237 1 14 ---- TOTAL ENERGY FOR 8991 -TH ITER= -78.604257361792 edel = -0.839767D-03 : SOLVER = SUBMAT + RMM3 KI= 30.067927814322 HA= 268.039304617778 XC= -23.858311142805 LO= -562.383855757749 NL= 17.386522099278 EW= 192.144155007383 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2624, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8992 237 1 15 ---- TOTAL ENERGY FOR 8992 -TH ITER= -78.604654836983 edel = -0.397475D-03 : SOLVER = SUBMAT + RMM3 KI= 30.059331624301 HA= 268.219894769707 XC= -23.855355796142 LO= -562.547416163233 NL= 17.374735721001 EW= 192.144155007383 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2320, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 8993 237 1 16 ---- TOTAL ENERGY FOR 8993 -TH ITER= -78.604763427966 edel = -0.108591D-03 : SOLVER = SUBMAT + RMM3 KI= 30.050897732917 HA= 268.083180526948 XC= -23.852371588999 LO= -562.402591770228 NL= 17.371966664012 EW= 192.144155007383 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8994 237 1 17 ---- TOTAL ENERGY FOR 8994 -TH ITER= -78.604796348583 edel = -0.329206D-04 : SOLVER = SUBMAT + RMM3 KI= 30.053358751687 HA= 268.228532260520 XC= -23.853909669998 LO= -562.551490426088 NL= 17.374557727912 EW= 192.144155007383 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8995 237 1 18 ---- TOTAL ENERGY FOR 8995 -TH ITER= -78.604824757993 edel = -0.284094D-04 : SOLVER = SUBMAT + RMM3 KI= 30.049827025959 HA= 268.186298400946 XC= -23.852570112593 LO= -562.504977681964 NL= 17.372442602275 EW= 192.144155007383 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8996 237 1 19 ---- TOTAL ENERGY FOR 8996 -TH ITER= -78.604843365298 edel = -0.186073D-04 : SOLVER = SUBMAT + RMM3 KI= 30.049214315082 HA= 268.156943100285 XC= -23.852226055465 LO= -562.476067297912 NL= 17.373137565329 EW= 192.144155007383 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8997 237 1 20 ---- TOTAL ENERGY FOR 8997 -TH ITER= -78.604857745451 edel = -0.143802D-04 : SOLVER = SUBMAT + RMM3 KI= 30.047440016777 HA= 268.085089638415 XC= -23.851433191042 LO= -562.402310407978 NL= 17.372201190994 EW= 192.144155007383 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8998 237 1 21 ---- TOTAL ENERGY FOR 8998 -TH ITER= -78.604859575582 edel = -0.183013D-05 : SOLVER = SUBMAT + RMM3 KI= 30.047314254130 HA= 268.061683560452 XC= -23.851406227331 LO= -562.378877737193 NL= 17.372271566976 EW= 192.144155007383 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 8999 237 1 22 ---- TOTAL ENERGY FOR 8999 -TH ITER= -78.604859822080 edel = -0.246498D-06 : SOLVER = SUBMAT + RMM3 KI= 30.047366593932 HA= 268.055140058322 XC= -23.851411629749 LO= -562.372514827422 NL= 17.372404975453 EW= 192.144155007383 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9000 237 1 23 ---- TOTAL ENERGY FOR 9000 -TH ITER= -78.604860061643 edel = -0.239563D-06 : SOLVER = SUBMAT + RMM3 KI= 30.047335008045 HA= 268.052644357960 XC= -23.851398164592 LO= -562.370045987522 NL= 17.372449717083 EW= 192.144155007383 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9001 237 1 24 ---- TOTAL ENERGY FOR 9001 -TH ITER= -78.604860572629 edel = -0.510985D-06 : SOLVER = SUBMAT + RMM3 KI= 30.047472155147 HA= 268.060392933201 XC= -23.851454726308 LO= -562.377970709355 NL= 17.372544767302 EW= 192.144155007383 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9002 237 1 25 ---- TOTAL ENERGY FOR 9002 -TH ITER= -78.604860781245 edel = -0.208616D-06 : SOLVER = SUBMAT + RMM3 KI= 30.047430565021 HA= 268.062610404849 XC= -23.851437044450 LO= -562.380109970969 NL= 17.372490256920 EW= 192.144155007383 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9003 237 1 26 ---- TOTAL ENERGY FOR 9003 -TH ITER= -78.604860902618 edel = -0.121373D-06 : SOLVER = SUBMAT + RMM3 KI= 30.047532613531 HA= 268.071554191063 XC= -23.851477176404 LO= -562.389116636454 NL= 17.372491098262 EW= 192.144155007383 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9004 237 1 27 ---- TOTAL ENERGY FOR 9004 -TH ITER= -78.604860948407 edel = -0.457892D-07 : SOLVER = SUBMAT + RMM3 KI= 30.047519167939 HA= 268.071388238836 XC= -23.851471350929 LO= -562.388941727963 NL= 17.372489716326 EW= 192.144155007383 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9005 237 1 28 ---- TOTAL ENERGY FOR 9005 -TH ITER= -78.604860971097 edel = -0.226896D-07 : SOLVER = SUBMAT + RMM3 KI= 30.047480687332 HA= 268.069424000957 XC= -23.851456836855 LO= -562.386947429368 NL= 17.372483599455 EW= 192.144155007383 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9006 237 1 29 ---- TOTAL ENERGY FOR 9006 -TH ITER= -78.604860982267 edel = -0.111697D-07 : SOLVER = SUBMAT + RMM3 KI= 30.047486904187 HA= 268.069772967471 XC= -23.851458978662 LO= -562.387301429473 NL= 17.372484546828 EW= 192.144155007383 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9007 237 1 30 ---- TOTAL ENERGY FOR 9007 -TH ITER= -78.604860995264 edel = -0.129972D-07 : SOLVER = SUBMAT + RMM3 KI= 30.047489461284 HA= 268.069324810940 XC= -23.851459739381 LO= -562.386861801255 NL= 17.372491265764 EW= 192.144155007383 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9008 237 1 31 ---- TOTAL ENERGY FOR 9008 -TH ITER= -78.604860999937 edel = -0.467315D-08 : SOLVER = SUBMAT + RMM3 KI= 30.047470815393 HA= 268.068410979496 XC= -23.851452305152 LO= -562.385929386723 NL= 17.372483889665 EW= 192.144155007383 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9009 237 1 32 ---- TOTAL ENERGY FOR 9009 -TH ITER= -78.604861002038 edel = -0.210120D-08 : SOLVER = SUBMAT + RMM3 KI= 30.047465248455 HA= 268.068291314288 XC= -23.851450568669 LO= -562.385804339213 NL= 17.372482335718 EW= 192.144155007383 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9010 237 1 33 ---- TOTAL ENERGY FOR 9010 -TH ITER= -78.604861002997 edel = -0.958934D-09 : SOLVER = SUBMAT + RMM3 KI= 30.047467899377 HA= 268.068550897400 XC= -23.851451459453 LO= -562.386066109250 NL= 17.372482761546 EW= 192.144155007383 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.9589D-09 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 9010 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.327565 5.376468 12.042740 -0.000004 0.000000 0.001017 0.001017 !forc 2 11 9.922098 1.792156 33.025415 0.000004 0.000000 -0.001017 0.001017 !forc 3 2 8.446612 5.376468 10.621930 -0.000028 0.000000 0.000848 0.000849 !forc 4 12 5.803051 1.792156 34.446226 0.000028 0.000000 -0.000848 0.000849 !forc 5 3 3.831601 1.792156 9.295446 -0.000029 0.000000 0.000790 0.000790 !forc 6 13 10.418061 5.376468 35.772709 0.000029 0.000000 -0.000790 0.000790 !forc 7 4 10.525768 1.792156 9.124286 -0.000025 0.000000 0.000750 0.000750 !forc 8 14 3.723895 5.376468 35.943869 0.000025 0.000000 -0.000750 0.000750 !forc 9 5 0.064756 1.792156 6.858898 -0.000016 0.000000 0.000567 0.000567 !forc 10 15 -0.125866 5.376468 38.226976 0.000016 0.000000 -0.000567 0.000567 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 39977 newldg = 13297 Ewald sum = 0.191943197350D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 9010) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 19.70 8 1 2 11 betar_dot_Psi 0.03600 17.73 12 2 3 8 m_XC_cal_potential 0.03500 17.24 3 3 4 13 m_ES_WF_in_Rspace(1) 0.03000 14.78 42 4 5 26 m_Force_term_drv_of_flmt 0.01500 7.39 1 5 6 16 evolve_WFs_in_subspace 0.01300 6.40 2 6 7 12 energy_eigen_values 0.01000 4.93 4 7 8 22 m_CD_softpart 0.00700 3.45 1 8 9 10 modified_gram_schmidt 0.00400 1.97 4 9 10 25 m_CD_mix_pulay 0.00100 0.49 1 10 Total cputime of ( 9010 )-th iteration 0.20300 / 1954.913 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9011 237 2 1 ---- TOTAL ENERGY FOR 9011 -TH ITER= -78.604886336677 edel = -0.253337D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.044049933009 HA= 267.869291522075 XC= -23.850041130540 LO= -561.982738069676 NL= 17.371354058925 EW= 191.943197349530 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 9011) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05700 22.09 6 1 2 17 decide_correction_vector 0.05400 20.93 6 2 3 15 m_ES_Vnonlocal_W 0.04200 16.28 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04100 15.89 54 4 5 20 prepare_Hloc_phi 0.04100 15.89 6 5 6 11 betar_dot_Psi 0.02900 11.24 10 6 7 8 m_XC_cal_potential 0.02300 8.91 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.04 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00800 3.10 6 9 10 22 m_CD_softpart 0.00800 3.10 1 10 Total cputime of ( 9011 )-th iteration 0.25800 / 1955.171 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9012 237 2 2 ---- TOTAL ENERGY FOR 9012 -TH ITER= -78.604886397234 edel = -0.605576D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.043940536761 HA= 267.860398691771 XC= -23.850005939864 LO= -561.973901531926 NL= 17.371484496495 EW= 191.943197349530 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9013 237 2 3 ---- TOTAL ENERGY FOR 9013 -TH ITER= -78.604886498094 edel = -0.100859D-06 : SOLVER = SUBMAT + RMM3 KI= 30.043997655199 HA= 267.862630623007 XC= -23.850030394754 LO= -561.976209993969 NL= 17.371528262894 EW= 191.943197349530 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 9013) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.48 8 1 2 11 betar_dot_Psi 0.03000 19.11 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 17.20 36 3 4 8 m_XC_cal_potential 0.02200 14.01 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.92 2 5 6 22 m_CD_softpart 0.00700 4.46 1 6 7 12 energy_eigen_values 0.00500 3.18 2 7 8 10 modified_gram_schmidt 0.00200 1.27 2 8 9 23 m_CD_hardpart 0.00100 0.64 1 9 Total cputime of ( 9013 )-th iteration 0.15700 / 1955.584 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9014 237 2 4 ---- TOTAL ENERGY FOR 9014 -TH ITER= -78.604886570519 edel = -0.724257D-07 : SOLVER = SUBMAT + RMM3 KI= 30.044048800463 HA= 267.865294321647 XC= -23.850048580704 LO= -561.978930677517 NL= 17.371552216062 EW= 191.943197349530 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9015 237 2 5 ---- TOTAL ENERGY FOR 9015 -TH ITER= -78.604886620063 edel = -0.495431D-07 : SOLVER = SUBMAT + RMM3 KI= 30.044130641581 HA= 267.870201345893 XC= -23.850079128539 LO= -561.983946550198 NL= 17.371609721671 EW= 191.943197349530 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9016 237 2 6 ---- TOTAL ENERGY FOR 9016 -TH ITER= -78.604886622252 edel = -0.218952D-08 : SOLVER = SUBMAT + RMM3 KI= 30.044127673410 HA= 267.870178977416 XC= -23.850076934245 LO= -561.983923643974 NL= 17.371609955610 EW= 191.943197349530 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 9016) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 24.39 8 1 2 8 m_XC_cal_potential 0.03000 18.29 2 2 3 11 betar_dot_Psi 0.03000 18.29 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02800 17.07 36 4 5 16 evolve_WFs_in_subspace 0.01300 7.93 2 5 6 22 m_CD_softpart 0.00700 4.27 1 6 7 12 energy_eigen_values 0.00600 3.66 2 7 8 10 modified_gram_schmidt 0.00200 1.22 2 8 9 23 m_CD_hardpart 0.00100 0.61 1 9 Total cputime of ( 9016 )-th iteration 0.16400 / 1956.062 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9017 237 2 7 ---- TOTAL ENERGY FOR 9017 -TH ITER= -78.604886622502 edel = -0.250424D-09 : SOLVER = SUBMAT + RMM3 KI= 30.044130432433 HA= 267.870286910689 XC= -23.850077564772 LO= -561.984040018713 NL= 17.371616268332 EW= 191.943197349530 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.2504D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.960231984524D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 9017 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.327550 5.376468 12.046299 -0.000013 0.000000 0.000960 0.000960 !forc 2 11 9.922113 1.792156 33.021856 0.000013 0.000000 -0.000960 0.000960 !forc 3 2 8.446515 5.376468 10.624898 -0.000024 0.000000 0.000814 0.000814 !forc 4 12 5.803148 1.792156 34.443257 0.000024 0.000000 -0.000814 0.000814 !forc 5 3 3.831499 1.792156 9.298209 0.000002 0.000000 0.000759 0.000759 !forc 6 13 10.418164 5.376468 35.769946 -0.000002 0.000000 -0.000759 0.000759 !forc 7 4 10.525681 1.792156 9.126911 -0.000041 0.000000 0.000699 0.000700 !forc 8 14 3.723982 5.376468 35.941245 0.000041 0.000000 -0.000699 0.000700 !forc 9 5 0.064698 1.792156 6.860882 -0.000018 0.000000 0.000549 0.000549 !forc 10 15 -0.125809 5.376468 38.224992 0.000018 0.000000 -0.000549 0.000549 STRESS TENSOR KI 0.0042894535 0.0000000000 0.0000093028 0.0000000000 0.0043293057 0.0000000000 0.0000093028 0.0000000000 0.0043724919 STRESS TENSOR G1 -0.0004267066 -0.0000000000 -0.0000045676 -0.0000000000 -0.0004250407 0.0000000000 -0.0000045676 0.0000000000 -0.0004368278 STRESS TENSOR G2 0.0003024103 0.0000000000 0.0000030279 0.0000000000 0.0003023300 0.0000000000 0.0000030279 0.0000000000 0.0003084928 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014554430 -0.0000000000 0.0000000000 -0.0000000000 -0.0014554430 0.0000000000 0.0000000000 0.0000000000 -0.0014554430 STRESS TENSOR XC -0.0015797394 -0.0000000000 -0.0000015397 -0.0000000000 -0.0015781538 0.0000000000 -0.0000015397 0.0000000000 -0.0015837780 STRESS TENSOR LO -0.1169448004 -0.0000000000 0.0010042484 -0.0000000000 -0.1189941535 0.0000000000 0.0010042484 0.0000000000 0.1125007836 STRESS TENSOR HA 0.0563542065 0.0000000000 -0.0003172020 0.0000000000 0.0572066841 0.0000000000 -0.0003172020 0.0000000000 -0.0556464563 STRESS TENSOR NL 0.0052656149 0.0000000000 -0.0000539068 0.0000000000 0.0052730511 0.0000000000 -0.0000539068 0.0000000000 0.0052358466 STRESS TENSOR EW 0.0526037429 0.0000000000 -0.0006412972 0.0000000000 0.0537758925 0.0000000000 -0.0006412972 0.0000000000 -0.0648809759 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000115220 0.0000000000 -0.0000003945 0.0000000000 0.0000126261 0.0000000000 -0.0000003945 0.0000000000 -0.0000020881 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000115220 0.0000000000 -0.0000003945 0.0000000000 0.0000126261 0.0000000000 -0.0000003945 0.0000000000 -0.0000020881 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.32755021 5.37646802 12.04629937 0.3035395 0.7500000 0.2673050 !ion 2 8.44651513 5.37646802 10.62489835 0.5912281 0.7500000 0.2358915 !ion 3 3.83149905 1.79215601 9.29820922 0.2686164 0.2500000 0.2063389 !ion 4 10.52568108 1.79215601 9.12691061 0.7363732 0.2500000 0.2027233 !ion 5 0.06469845 1.79215601 6.86088180 0.0051708 0.2500000 0.1521757 !ion 6 7.02395512 1.79215601 6.18470978 0.4914025 0.2500000 0.1373693 !ion 7 -0.00066473 5.37646802 4.19988754 0.0003513 0.7500000 0.0931532 !ion 8 7.17035340 5.37646802 3.59780065 0.5013875 0.7500000 0.0799959 !ion 9 3.39056326 5.37646802 1.30195952 0.2370475 0.7500000 0.0289705 !ion 10 10.93326154 5.37646802 1.28806919 0.7641115 0.7500000 0.0288695 !ion 11 9.92211250 1.79215601 33.02185584 0.6964605 0.2500000 0.7326950 !ion 12 5.80314758 1.79215601 34.44325686 0.4087719 0.2500000 0.7641085 !ion 13 10.41816366 5.37646802 35.76994599 0.7313836 0.7500000 0.7936611 !ion 14 3.72398163 5.37646802 35.94124460 0.2636268 0.7500000 0.7972767 !ion 15 -0.12580868 5.37646802 38.22499204 -0.0051708 0.7500000 0.8478243 !ion 16 7.22570759 5.37646802 38.88344543 0.5085975 0.7500000 0.8626307 !ion 17 -0.06044550 1.79215601 40.88598631 -0.0003513 0.2500000 0.9068468 !ion 18 7.07930932 1.79215601 41.47035456 0.4986125 0.2500000 0.9200041 !ion 19 10.85909945 1.79215601 43.76619569 0.7629525 0.2500000 0.9710295 !ion 20 3.31640118 1.79215601 43.78008602 0.2358885 0.2500000 0.9711305 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05914261 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.009818 0.021116 0.028068 0.075398 0.086702 0.103075 ik = 2 0.033930 0.047086 0.053733 0.103884 0.105345 0.134660 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.03900 8 2 3 11 betar_dot_Psi 0.03100 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02600 36 4 5 16 evolve_WFs_in_subspace 0.01900 2 5 6 26 m_Force_term_drv_of_flmt 0.01500 1 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00500 2 8 9 23 m_CD_hardpart 0.00100 1 9 10 10 modified_gram_schmidt 0.00100 2 10 11 28 m_Force_term_Elocal_and_Epc 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303540 0.750000 0.267305 4.3276 5.3765 12.0463 1 1 1 !** 2 0.591228 0.750000 0.235891 8.4465 5.3765 10.6249 1 1 1 !** 3 0.268616 0.250000 0.206339 3.8315 1.7922 9.2982 1 1 1 !** 4 0.736373 0.250000 0.202723 10.5257 1.7922 9.1269 1 1 1 !** 5 0.005171 0.250000 0.152176 0.0647 1.7922 6.8609 1 1 1 !** 6 0.491403 0.250000 0.137369 7.0240 1.7922 6.1847 1 1 1 !** 7 0.000351 0.750000 0.093153 -0.0007 5.3765 4.1999 1 1 1 !** 8 0.501387 0.750000 0.079996 7.1704 5.3765 3.5978 1 1 1 !** 9 0.237048 0.750000 0.028970 3.3906 5.3765 1.3020 1 1 1 !** 10 0.764111 0.750000 0.028870 10.9333 5.3765 1.2881 1 1 1 !** 11 0.696460 0.250000 0.732695 9.9221 1.7922 33.0219 1 1 1 !** 12 0.408772 0.250000 0.764109 5.8031 1.7922 34.4433 1 1 1 !** 13 0.731384 0.750000 0.793661 10.4182 5.3765 35.7699 1 1 1 !** 14 0.263627 0.750000 0.797277 3.7240 5.3765 35.9412 1 1 1 !** 15 -0.005171 0.750000 0.847824 -0.1258 5.3765 38.2250 1 1 1 !** 16 0.508597 0.750000 0.862631 7.2257 5.3765 38.8834 1 1 1 !** 17 -0.000351 0.250000 0.906847 -0.0604 1.7922 40.8860 1 1 1 !** 18 0.498613 0.250000 0.920004 7.0793 1.7922 41.4704 1 1 1 !** 19 0.762952 0.250000 0.971030 10.8591 1.7922 43.7662 1 1 1 !** 20 0.235889 0.250000 0.971130 3.3164 1.7922 43.7801 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.3107729429 -0.0000000000 -0.0177186356 b_vector -0.0000000000 7.1686240256 -0.0000000000 c_vector -0.0611102293 0.0000000000 45.0858738459 -- stress tensor obtained from iteration_unit_cell 237 -- -0.0000115220 0.0000000000 -0.0000003945 0.0000000000 0.0000126261 0.0000000000 -0.0000003945 0.0000000000 -0.0000020881 -- current cps and pos -- 4.3275502112 5.3764680192 12.0462993713 0.3035395290 0.7500000000 0.2673049594 8.4465151308 5.3764680192 10.6248983512 0.5912280593 0.7500000000 0.2358914932 3.8314990492 1.7921560064 9.2982092230 0.2686164109 0.2500000000 0.2063388806 10.5256810800 1.7921560064 9.1269106111 0.7363731918 0.2500000000 0.2027233224 0.0646984525 1.7921560064 6.8608818045 0.0051707859 0.2500000000 0.1521756781 7.0239551198 1.7921560064 6.1847097847 0.4914025133 0.2500000000 0.1373693407 -0.0006647328 5.3764680192 4.1998875405 0.0003513354 0.7500000000 0.0931532076 7.1703533972 5.3764680192 3.5978006548 0.5013874508 0.7500000000 0.0799958889 3.3905632607 5.3764680192 1.3019595230 0.2370475492 0.7500000000 0.0289704861 10.9332615374 5.3764680192 1.2880691928 0.7641114708 0.7500000000 0.0288695348 9.9221125024 1.7921560064 33.0218558390 0.6964604710 0.2500000000 0.7326950406 5.8031475829 1.7921560064 34.4432568591 0.4087719407 0.2500000000 0.7641085068 10.4181636645 5.3764680192 35.7699459873 0.7313835891 0.7500000000 0.7936611194 3.7239816336 5.3764680192 35.9412445992 0.2636268082 0.7500000000 0.7972766776 -0.1258086818 5.3764680192 38.2249920414 -0.0051707859 0.7500000000 0.8478243219 7.2257075939 5.3764680192 38.8834454256 0.5085974867 0.7500000000 0.8626306593 -0.0604454965 1.7921560064 40.8859863054 -0.0003513354 0.2500000000 0.9068467924 7.0793093165 1.7921560064 41.4703545555 0.4986125492 0.2500000000 0.9200041111 10.8590994530 1.7921560064 43.7661956873 0.7629524508 0.2500000000 0.9710295139 3.3164011763 1.7921560064 43.7800860175 0.2358885292 0.2500000000 0.9711304652 -- max. stress : 0.0000126261 -- -- force acting on the unit cell -- a_vector -0.0001648816 -0.0000000000 -0.0000056083 b_vector 0.0000000000 0.0000905115 0.0000000000 c_vector -0.0000170814 0.0000000000 -0.0000941205 !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0001310485 0.0000000000 0.0000600299 b_vector -0.0000000000 0.0001399016 0.0000000000 c_vector 0.0001781962 0.0000000000 -0.0093047296 max: 0.0093047296 -- new lattice -- a_vector 14.3106418945 -0.0000000000 -0.0176586058 b_vector -0.0000000000 7.1687639272 -0.0000000000 c_vector -0.0609320331 0.0000000000 45.0765691163 -- new cps and pos -- 4.3275580656 5.3765729454 12.0438303923 0.3035395290 0.7500000000 0.2673049594 8.4464796862 5.3765729454 10.6227389359 0.5912280593 0.7500000000 0.2358914932 3.8315006162 1.7921909818 9.2963054205 0.2686164109 0.2500000000 0.2063388806 10.5256207040 1.7921909818 9.1250685298 0.7363731918 0.2500000000 0.2027233224 0.0647248920 1.7921909818 6.8594661614 0.0051707859 0.2500000000 0.1521756781 7.0239152009 1.7921909818 6.1834610989 0.4914025133 0.2500000000 0.1373693407 -0.0006481793 5.3765729454 4.1990207962 0.0003513354 0.7500000000 0.0931532076 7.1703019461 5.3765729454 3.5970864129 0.5013874508 0.7500000000 0.0799958889 3.3905373584 5.3765729454 1.3017041904 0.2370475492 0.7500000000 0.0289704861 10.9331665462 5.3765729454 1.2878464391 0.7641114708 0.7500000000 0.0288695348 9.9221517958 1.7921909818 33.0150801182 0.6964604710 0.2500000000 0.7326950406 5.8032301752 1.7921909818 34.4361715746 0.4087719407 0.2500000000 0.7641085068 10.4182092452 5.3765729454 35.7626050900 0.7313835891 0.7500000000 0.7936611194 3.7240891574 5.3765729454 35.9338419808 0.2636268082 0.7500000000 0.7972766776 -0.1256569251 5.3765729454 38.2171029550 -0.0051707859 0.7500000000 0.8478243219 7.2257946605 5.3765729454 38.8754494116 0.5085974867 0.7500000000 0.8626306593 -0.0602838538 1.7921909818 40.8775483201 -0.0003513354 0.2500000000 0.9068467924 7.0794079153 1.7921909818 41.4618240976 0.4986125492 0.2500000000 0.9200041111 10.8591725030 1.7921909818 43.7572063202 0.7629524508 0.2500000000 0.9710295139 3.3165433152 1.7921909818 43.7710640714 0.2358885292 0.2500000000 0.9711304652 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4391 0.0000 0.0002 14.3106 -0.0000 -0.0609 0.0000 0.8765 0.0000 -0.0000 7.1688 0.0000 0.0006 -0.0000 0.1394 -0.0177 -0.0000 45.0766 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.31065 a2= 7.16876 a3= 45.07661 a.u. a = 90.00000 b = 90.14815 g = 90.00000 deg. axis angle 19.49452 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4391 0.0000 0.0002 14.3106 -0.0000 -0.0609 0.0000 0.8765 0.0000 -0.0000 7.1688 0.0000 0.0006 -0.0000 0.1394 -0.0177 -0.0000 45.0766 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.327558066 5.376572945 12.043830392 0.000000000 2 8.446479686 5.376572945 10.622738936 0.000000000 3 3.831500616 1.792190982 9.296305421 0.000000000 4 10.525620704 1.792190982 9.125068530 0.000000000 5 0.064724892 1.792190982 6.859466161 0.000000000 6 7.023915201 1.792190982 6.183461099 0.000000000 7 -0.000648179 5.376572945 4.199020796 0.000000000 8 7.170301946 5.376572945 3.597086413 0.000000000 9 3.390537358 5.376572945 1.301704190 0.000000000 10 10.933166546 5.376572945 1.287846439 0.000000000 11 9.922151796 1.792190982 33.015080118 0.000000000 12 5.803230175 1.792190982 34.436171575 0.000000000 13 10.418209245 5.376572945 35.762605090 0.000000000 14 3.724089157 5.376572945 35.933841981 0.000000000 15 -0.125656925 5.376572945 38.217102955 0.000000000 16 7.225794660 5.376572945 38.875449412 0.000000000 17 -0.060283854 1.792190982 40.877548320 0.000000000 18 7.079407915 1.792190982 41.461824098 0.000000000 19 10.859172503 1.792190982 43.757206320 0.000000000 20 3.316543315 1.792190982 43.771064071 0.000000000 === Symmetrized internal coordinates === 1 0.303539529 0.750000000 0.267304959 2 0.591228059 0.750000000 0.235891493 3 0.268616411 0.250000000 0.206338881 4 0.736373192 0.250000000 0.202723322 5 0.005170786 0.250000000 0.152175678 6 0.491402513 0.250000000 0.137369341 7 0.000351335 0.750000000 0.093153208 8 0.501387451 0.750000000 0.079995889 9 0.237047549 0.750000000 0.028970486 10 0.764111471 0.750000000 0.028869535 11 0.696460471 0.250000000 0.732695041 12 0.408771941 0.250000000 0.764108507 13 0.731383589 0.750000000 0.793661119 14 0.263626808 0.750000000 0.797276678 15 -0.005170786 0.750000000 0.847824322 16 0.508597487 0.750000000 0.862630659 17 -0.000351335 0.250000000 0.906846792 18 0.498612549 0.250000000 0.920004111 19 0.762952451 0.250000000 0.971029514 20 0.235888529 0.250000000 0.971130465 === Lattice parameters === a ,b ,c = 14.31065279 7.16876393 45.07661030 Bohr alpha,beta,gamma = 90.00000000 90.14814929 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 3.5844 0.0000 1.0000 0.0000 0.5000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 3.5844 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 58 KNXP,KNYP,KNZP = 19 10 58 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 58 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5019 39969 39969 !pwBS kgp_reduced = 39969 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 39969 !kgp = 39969 !kgp_reduced = 39969 !|| ista_kngp, iend_kngp = 1, 1999, mp_kngp = 1999, kngp = 39969 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 777 n_rGpv = 19 10 58 mmdim = 38 20 116 !pwBS: g_list size = 38 20 116 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 145764352 209356352 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 211932096 186522496 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1097 -0.3287 0.0695 -0.2500 -0.3750 0.5000 0.5000 2 -0.1097 -0.1096 0.0695 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5022 5022 6193 !# JJT(=sum(iba)) = 9986 MEAN GRV = 3.99992030 !# pwbs kg_gamma = 0 ! iba( 1) = 4964, nbase( 4964, 1) = 6193 ! iba( 2) = 5022, nbase( 5022, 2) = 5679 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 1999, mp_kgpm = 1999, kgpm = 39969 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4964 <> !|| ik = 2 iba( 2) = 5022 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002064696663 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2064696663D-02 alf = 2.166667 aamin = 13.000000 ! kg = 39969 newldg = 13295 Ewald sum = 0.191878662027D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 14 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.85100 1 1 2 8 m_XC_cal_potential 0.08700 4 2 3 15 m_ES_Vnonlocal_W 0.03900 8 3 4 11 betar_dot_Psi 0.03700 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03000 42 5 6 16 evolve_WFs_in_subspace 0.01900 2 6 7 2 m_PP_vanderbilt_type 0.01800 2 7 8 26 m_Force_term_drv_of_flmt 0.01500 1 8 9 4 m_PP_local_part 0.01300 1 9 10 12 energy_eigen_values 0.01000 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00300 4 12 13 23 m_CD_hardpart 0.00100 1 13 14 28 m_Force_term_Elocal_and_Epc 0.00100 1 14 <> ---- iteration(total, unitcell, ionic, elelctronic) = 9018 238 1 1 ---- TOTAL ENERGY FOR 9018 -TH ITER= -49.663426682408 edel = 0.289415D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.228596962796 HA= 209.113923161546 XC= -21.957702568109 LO= -497.363479980955 NL= 17.437134591958 EW= 191.878662027269 PC= 0.000000000000 EN= -0.000560876912 PHYSICALLY CORRECT ENERGY = -49.663146243951 ### Warning(4202): Number of <> = 1062, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 9018) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05700 22.18 6 1 2 17 decide_correction_vector 0.05600 21.79 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.34 54 3 4 15 m_ES_Vnonlocal_W 0.04100 15.95 8 4 5 20 prepare_Hloc_phi 0.03800 14.79 6 5 6 11 betar_dot_Psi 0.03000 11.67 10 6 7 8 m_XC_cal_potential 0.02300 8.95 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.06 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00800 3.11 6 9 10 22 m_CD_softpart 0.00800 3.11 1 10 Total cputime of ( 9018 )-th iteration 0.25700 / 1957.534 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9019 238 1 2 ---- TOTAL ENERGY FOR 9019 -TH ITER= -76.071871242155 edel = -0.264084D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.707344369888 HA= 283.786342569302 XC= -24.230384878039 LO= -580.839298887020 NL= 20.625508019155 EW= 191.878662027269 PC= 0.000000000000 EN= -0.000044462708 PHYSICALLY CORRECT ENERGY = -76.071849010800 ### Warning(4202): Number of <> = 16, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9020 238 1 3 ---- TOTAL ENERGY FOR 9020 -TH ITER= -77.837128469853 edel = -0.176526D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.646886793309 HA= 282.974414311306 XC= -24.382824027603 LO= -579.598580050070 NL= 19.644312475937 EW= 191.878662027269 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9021 238 1 4 ---- TOTAL ENERGY FOR 9021 -TH ITER= -78.223838986766 edel = -0.386711D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.208053895629 HA= 281.111178962777 XC= -24.276922541869 LO= -577.060610498228 NL= 18.915799167657 EW= 191.878662027269 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9022 238 1 5 ---- TOTAL ENERGY FOR 9022 -TH ITER= -78.424995503198 edel = -0.201157D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.331842847186 HA= 278.184228129495 XC= -23.961726325194 LO= -572.498589338760 NL= 17.640587156805 EW= 191.878662027269 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9023 238 1 6 ---- TOTAL ENERGY FOR 9023 -TH ITER= -78.457575089730 edel = -0.325796D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.343983860332 HA= 277.422078289624 XC= -23.963650708044 LO= -571.752917812670 NL= 17.614269253759 EW= 191.878662027269 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9024 238 1 7 ---- TOTAL ENERGY FOR 9024 -TH ITER= -78.529110656227 edel = -0.715356D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.315264068657 HA= 274.756616981392 XC= -23.954468650301 LO= -569.027675779978 NL= 17.502490696735 EW= 191.878662027269 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9025 238 1 8 ---- TOTAL ENERGY FOR 9025 -TH ITER= -78.548479142175 edel = -0.193685D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.237155717003 HA= 273.835078246082 XC= -23.925910051360 LO= -568.003904037563 NL= 17.430438956394 EW= 191.878662027269 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 356, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9026 238 1 9 ---- TOTAL ENERGY FOR 9026 -TH ITER= -78.581589430927 edel = -0.331103D-01 : SOLVER = SUBMAT + RMM3 KI= 30.165734202385 HA= 271.547171571074 XC= -23.897820260388 LO= -565.687711162528 NL= 17.412374191261 EW= 191.878662027269 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 994, (node 0) = 0 << CPU Time Consumption -- TOP 8 Subroutines ( 9026) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.32 8 1 2 11 betar_dot_Psi 0.03000 18.99 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02400 15.19 36 3 4 8 m_XC_cal_potential 0.02300 14.56 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.23 2 5 6 22 m_CD_softpart 0.00700 4.43 1 6 7 10 modified_gram_schmidt 0.00400 2.53 2 7 8 12 energy_eigen_values 0.00400 2.53 2 8 Total cputime of ( 9026 )-th iteration 0.15800 / 1959.493 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9027 238 1 10 ---- TOTAL ENERGY FOR 9027 -TH ITER= -78.590709099204 edel = -0.911967D-02 : SOLVER = SUBMAT + RMM3 KI= 30.134173569133 HA= 270.537990519829 XC= -23.886286148284 LO= -564.658191743028 NL= 17.402942675879 EW= 191.878662027269 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 588, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9028 238 1 11 ---- TOTAL ENERGY FOR 9028 -TH ITER= -78.593485970355 edel = -0.277687D-02 : SOLVER = SUBMAT + RMM3 KI= 30.132692249755 HA= 270.462886473223 XC= -23.885401210630 LO= -564.585072254429 NL= 17.402746744457 EW= 191.878662027269 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2868, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9029 238 1 12 ---- TOTAL ENERGY FOR 9029 -TH ITER= -78.597145847184 edel = -0.365988D-02 : SOLVER = SUBMAT + RMM3 KI= 30.125479361005 HA= 269.643218504104 XC= -23.882107043880 LO= -563.769168776337 NL= 17.406770080656 EW= 191.878662027269 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3630, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9030 238 1 13 ---- TOTAL ENERGY FOR 9030 -TH ITER= -78.603391690422 edel = -0.624584D-02 : SOLVER = SUBMAT + RMM3 KI= 30.084660528906 HA= 268.406602217916 XC= -23.865140710269 LO= -562.504195602932 NL= 17.396019848688 EW= 191.878662027269 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4169, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9031 238 1 14 ---- TOTAL ENERGY FOR 9031 -TH ITER= -78.603860266270 edel = -0.468576D-03 : SOLVER = SUBMAT + RMM3 KI= 30.059665553589 HA= 267.680801925796 XC= -23.854982710554 LO= -561.751787485525 NL= 17.383780423155 EW= 191.878662027269 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2416, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9032 238 1 15 ---- TOTAL ENERGY FOR 9032 -TH ITER= -78.604533238110 edel = -0.672972D-03 : SOLVER = SUBMAT + RMM3 KI= 30.062267269356 HA= 268.068483649111 XC= -23.856753708648 LO= -562.134362215224 NL= 17.377169740026 EW= 191.878662027269 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2287, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9033 238 1 16 ---- TOTAL ENERGY FOR 9033 -TH ITER= -78.604687736885 edel = -0.154499D-03 : SOLVER = SUBMAT + RMM3 KI= 30.054175656131 HA= 267.952666466042 XC= -23.853680822955 LO= -562.009289975617 NL= 17.372778912244 EW= 191.878662027269 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9034 238 1 17 ---- TOTAL ENERGY FOR 9034 -TH ITER= -78.604778173585 edel = -0.904367D-04 : SOLVER = SUBMAT + RMM3 KI= 30.053225912456 HA= 268.005430256711 XC= -23.853920233373 LO= -562.063147467209 NL= 17.374971330562 EW= 191.878662027269 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9035 238 1 18 ---- TOTAL ENERGY FOR 9035 -TH ITER= -78.604835819897 edel = -0.576463D-04 : SOLVER = SUBMAT + RMM3 KI= 30.048283167707 HA= 267.915703118569 XC= -23.851970385447 LO= -561.967770463806 NL= 17.372256715810 EW= 191.878662027269 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9036 238 1 19 ---- TOTAL ENERGY FOR 9036 -TH ITER= -78.604854673892 edel = -0.188540D-04 : SOLVER = SUBMAT + RMM3 KI= 30.047661681620 HA= 267.886138601209 XC= -23.851620309514 LO= -561.938416213433 NL= 17.372719538958 EW= 191.878662027269 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 9036) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 23.12 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03000 17.34 36 2 3 11 betar_dot_Psi 0.03000 17.34 10 3 4 8 m_XC_cal_potential 0.02600 15.03 2 4 5 16 evolve_WFs_in_subspace 0.01300 7.51 2 5 6 22 m_CD_softpart 0.00700 4.05 1 6 7 12 energy_eigen_values 0.00600 3.47 2 7 8 10 modified_gram_schmidt 0.00300 1.73 2 8 9 25 m_CD_mix_pulay 0.00100 0.58 1 9 Total cputime of ( 9036 )-th iteration 0.17300 / 1961.098 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9037 238 1 20 ---- TOTAL ENERGY FOR 9037 -TH ITER= -78.604867270657 edel = -0.125968D-04 : SOLVER = SUBMAT + RMM3 KI= 30.046317362491 HA= 267.821844165421 XC= -23.850976324365 LO= -561.872631552990 NL= 17.371917051517 EW= 191.878662027269 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9038 238 1 21 ---- TOTAL ENERGY FOR 9038 -TH ITER= -78.604869262865 edel = -0.199221D-05 : SOLVER = SUBMAT + RMM3 KI= 30.046292198774 HA= 267.803128937272 XC= -23.850992321859 LO= -561.853932703369 NL= 17.371972599049 EW= 191.878662027269 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 9038) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.62 8 1 2 11 betar_dot_Psi 0.03000 18.75 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 16.88 36 3 4 8 m_XC_cal_potential 0.02400 15.00 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.12 2 5 6 22 m_CD_softpart 0.00700 4.38 1 6 7 12 energy_eigen_values 0.00400 2.50 2 7 8 10 modified_gram_schmidt 0.00300 1.88 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 10 25 m_CD_mix_pulay 0.00100 0.62 1 10 Total cputime of ( 9038 )-th iteration 0.16000 / 1961.427 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9039 238 1 22 ---- TOTAL ENERGY FOR 9039 -TH ITER= -78.604869600537 edel = -0.337672D-06 : SOLVER = SUBMAT + RMM3 KI= 30.046316441657 HA= 267.794606602373 XC= -23.850986738156 LO= -561.845620548085 NL= 17.372152614405 EW= 191.878662027269 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9040 238 1 23 ---- TOTAL ENERGY FOR 9040 -TH ITER= -78.604869658951 edel = -0.584132D-07 : SOLVER = SUBMAT + RMM3 KI= 30.046232959073 HA= 267.789741339888 XC= -23.850951972357 LO= -561.840712326699 NL= 17.372158313876 EW= 191.878662027269 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9041 238 1 24 ---- TOTAL ENERGY FOR 9041 -TH ITER= -78.604870360731 edel = -0.701781D-06 : SOLVER = SUBMAT + RMM3 KI= 30.046395106968 HA= 267.799296947953 XC= -23.851016538894 LO= -561.850459014151 NL= 17.372251110124 EW= 191.878662027269 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9042 238 1 25 ---- TOTAL ENERGY FOR 9042 -TH ITER= -78.604870611805 edel = -0.251074D-06 : SOLVER = SUBMAT + RMM3 KI= 30.046373240805 HA= 267.802250734017 XC= -23.851005587242 LO= -561.853354613883 NL= 17.372203587229 EW= 191.878662027269 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9043 238 1 26 ---- TOTAL ENERGY FOR 9043 -TH ITER= -78.604870750037 edel = -0.138233D-06 : SOLVER = SUBMAT + RMM3 KI= 30.046432298121 HA= 267.809496981886 XC= -23.851030949819 LO= -561.860614401889 NL= 17.372183294395 EW= 191.878662027269 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9044 238 1 27 ---- TOTAL ENERGY FOR 9044 -TH ITER= -78.604870755620 edel = -0.558207D-08 : SOLVER = SUBMAT + RMM3 KI= 30.046449479286 HA= 267.811632210899 XC= -23.851035895730 LO= -561.862768816146 NL= 17.372190238803 EW= 191.878662027269 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9045 238 1 28 ---- TOTAL ENERGY FOR 9045 -TH ITER= -78.604870779509 edel = -0.238896D-07 : SOLVER = SUBMAT + RMM3 KI= 30.046432779141 HA= 267.810390578422 XC= -23.851029695280 LO= -561.861514523641 NL= 17.372188054580 EW= 191.878662027269 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9046 238 1 29 ---- TOTAL ENERGY FOR 9046 -TH ITER= -78.604870805902 edel = -0.263929D-07 : SOLVER = SUBMAT + RMM3 KI= 30.046408468220 HA= 267.809380701644 XC= -23.851019111063 LO= -561.860484957306 NL= 17.372182065334 EW= 191.878662027269 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9047 238 1 30 ---- TOTAL ENERGY FOR 9047 -TH ITER= -78.604870810788 edel = -0.488568D-08 : SOLVER = SUBMAT + RMM3 KI= 30.046393697758 HA= 267.808104781270 XC= -23.851013403037 LO= -561.859197666659 NL= 17.372179752612 EW= 191.878662027269 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9048 238 1 31 ---- TOTAL ENERGY FOR 9048 -TH ITER= -78.604870814489 edel = -0.370143D-08 : SOLVER = SUBMAT + RMM3 KI= 30.046372812504 HA= 267.807283809999 XC= -23.851005217578 LO= -561.858350777649 NL= 17.372166530966 EW= 191.878662027269 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9049 238 1 32 ---- TOTAL ENERGY FOR 9049 -TH ITER= -78.604870816707 edel = -0.221799D-08 : SOLVER = SUBMAT + RMM3 KI= 30.046374203345 HA= 267.807244091281 XC= -23.851005671558 LO= -561.858314440707 NL= 17.372168973662 EW= 191.878662027269 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9050 238 1 33 ---- TOTAL ENERGY FOR 9050 -TH ITER= -78.604870818269 edel = -0.156231D-08 : SOLVER = SUBMAT + RMM3 KI= 30.046380867851 HA= 267.807535408604 XC= -23.851008038625 LO= -561.858615192076 NL= 17.372174108708 EW= 191.878662027269 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1562D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.992230259841D-03 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 9050 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.327558 5.376573 12.043830 -0.000011 0.000000 0.000992 0.000992 !forc 2 11 9.922152 1.792191 33.015080 0.000011 0.000000 -0.000992 0.000992 !forc 3 2 8.446480 5.376573 10.622739 -0.000021 0.000000 0.000837 0.000838 !forc 4 12 5.803230 1.792191 34.436172 0.000021 0.000000 -0.000837 0.000838 !forc 5 3 3.831501 1.792191 9.296305 -0.000017 0.000000 0.000784 0.000784 !forc 6 13 10.418209 5.376573 35.762605 0.000017 0.000000 -0.000784 0.000784 !forc 7 4 10.525621 1.792191 9.125069 -0.000032 0.000000 0.000731 0.000732 !forc 8 14 3.724089 5.376573 35.933842 0.000032 0.000000 -0.000731 0.000732 !forc 9 5 0.064725 1.792191 6.859466 -0.000018 0.000000 0.000560 0.000561 !forc 10 15 -0.125657 5.376573 38.217103 0.000018 0.000000 -0.000560 0.000561 STRESS TENSOR KI 0.0042905197 0.0000000000 0.0000093126 0.0000000000 0.0043303017 0.0000000000 0.0000093126 0.0000000000 0.0043739499 STRESS TENSOR G1 -0.0004267737 -0.0000000000 -0.0000045663 -0.0000000000 -0.0004251056 0.0000000000 -0.0000045663 0.0000000000 -0.0004369191 STRESS TENSOR G2 0.0003024602 0.0000000000 0.0000030270 0.0000000000 0.0003023787 -0.0000000000 0.0000030270 -0.0000000000 0.0003085594 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014557954 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014557954 0.0000000000 -0.0000000000 0.0000000000 -0.0014557954 STRESS TENSOR XC -0.0015801089 -0.0000000000 -0.0000015393 -0.0000000000 -0.0015785222 0.0000000000 -0.0000015393 0.0000000000 -0.0015841551 STRESS TENSOR LO -0.1169418263 0.0000000000 0.0010032611 0.0000000000 -0.1189912269 0.0000000000 0.0010032611 0.0000000000 0.1124978782 STRESS TENSOR HA 0.0563518625 -0.0000000000 -0.0003167136 -0.0000000000 0.0572044395 -0.0000000000 -0.0003167136 -0.0000000000 -0.0556442964 STRESS TENSOR NL 0.0052669739 -0.0000000000 -0.0000539315 -0.0000000000 0.0052743125 0.0000000000 -0.0000539315 0.0000000000 0.0052369910 STRESS TENSOR EW 0.0526013032 -0.0000000000 -0.0006407951 -0.0000000000 0.0537734595 -0.0000000000 -0.0006407951 -0.0000000000 -0.0648819229 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000112760 -0.0000000000 -0.0000004057 -0.0000000000 0.0000127640 -0.0000000000 -0.0000004057 -0.0000000000 -0.0000015553 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000112760 -0.0000000000 -0.0000004057 -0.0000000000 0.0000127640 -0.0000000000 -0.0000004057 -0.0000000000 -0.0000015553 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.32755807 5.37657295 12.04383039 0.3035395 0.7500000 0.2673050 !ion 2 8.44647969 5.37657295 10.62273894 0.5912281 0.7500000 0.2358915 !ion 3 3.83150062 1.79219098 9.29630542 0.2686164 0.2500000 0.2063389 !ion 4 10.52562070 1.79219098 9.12506853 0.7363732 0.2500000 0.2027233 !ion 5 0.06472489 1.79219098 6.85946616 0.0051708 0.2500000 0.1521757 !ion 6 7.02391520 1.79219098 6.18346110 0.4914025 0.2500000 0.1373693 !ion 7 -0.00064818 5.37657295 4.19902080 0.0003513 0.7500000 0.0931532 !ion 8 7.17030195 5.37657295 3.59708641 0.5013875 0.7500000 0.0799959 !ion 9 3.39053736 5.37657295 1.30170419 0.2370475 0.7500000 0.0289705 !ion 10 10.93316655 5.37657295 1.28784644 0.7641115 0.7500000 0.0288695 !ion 11 9.92215180 1.79219098 33.01508012 0.6964605 0.2500000 0.7326950 !ion 12 5.80323018 1.79219098 34.43617157 0.4087719 0.2500000 0.7641085 !ion 13 10.41820925 5.37657295 35.76260509 0.7313836 0.7500000 0.7936611 !ion 14 3.72408916 5.37657295 35.93384198 0.2636268 0.7500000 0.7972767 !ion 15 -0.12565693 5.37657295 38.21710295 -0.0051708 0.7500000 0.8478243 !ion 16 7.22579466 5.37657295 38.87544941 0.5085975 0.7500000 0.8626307 !ion 17 -0.06028385 1.79219098 40.87754832 -0.0003513 0.2500000 0.9068468 !ion 18 7.07940792 1.79219098 41.46182410 0.4986125 0.2500000 0.9200041 !ion 19 10.85917250 1.79219098 43.75720632 0.7629525 0.2500000 0.9710295 !ion 20 3.31654332 1.79219098 43.77106407 0.2358885 0.2500000 0.9711305 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.06707293 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.009852 0.021171 0.028129 0.075446 0.086756 0.103132 ik = 2 0.033979 0.047151 0.053793 0.103933 0.105384 0.134861 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07400 3 1 2 15 m_ES_Vnonlocal_W 0.04000 8 2 3 11 betar_dot_Psi 0.03000 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02900 36 4 5 26 m_Force_term_drv_of_flmt 0.01500 1 5 6 16 evolve_WFs_in_subspace 0.01300 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00500 2 8 9 10 modified_gram_schmidt 0.00400 2 9 10 25 m_CD_mix_pulay 0.00200 1 10 11 30 m_CD_wd_chgq 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303540 0.750000 0.267305 4.3276 5.3766 12.0438 1 1 1 !** 2 0.591228 0.750000 0.235891 8.4465 5.3766 10.6227 1 1 1 !** 3 0.268616 0.250000 0.206339 3.8315 1.7922 9.2963 1 1 1 !** 4 0.736373 0.250000 0.202723 10.5256 1.7922 9.1251 1 1 1 !** 5 0.005171 0.250000 0.152176 0.0647 1.7922 6.8595 1 1 1 !** 6 0.491403 0.250000 0.137369 7.0239 1.7922 6.1835 1 1 1 !** 7 0.000351 0.750000 0.093153 -0.0006 5.3766 4.1990 1 1 1 !** 8 0.501387 0.750000 0.079996 7.1703 5.3766 3.5971 1 1 1 !** 9 0.237048 0.750000 0.028970 3.3905 5.3766 1.3017 1 1 1 !** 10 0.764111 0.750000 0.028870 10.9332 5.3766 1.2878 1 1 1 !** 11 0.696460 0.250000 0.732695 9.9222 1.7922 33.0151 1 1 1 !** 12 0.408772 0.250000 0.764109 5.8032 1.7922 34.4362 1 1 1 !** 13 0.731384 0.750000 0.793661 10.4182 5.3766 35.7626 1 1 1 !** 14 0.263627 0.750000 0.797277 3.7241 5.3766 35.9338 1 1 1 !** 15 -0.005171 0.750000 0.847824 -0.1257 5.3766 38.2171 1 1 1 !** 16 0.508597 0.750000 0.862631 7.2258 5.3766 38.8754 1 1 1 !** 17 -0.000351 0.250000 0.906847 -0.0603 1.7922 40.8775 1 1 1 !** 18 0.498613 0.250000 0.920004 7.0794 1.7922 41.4618 1 1 1 !** 19 0.762952 0.250000 0.971030 10.8592 1.7922 43.7572 1 1 1 !** 20 0.235889 0.250000 0.971130 3.3165 1.7922 43.7711 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.3106418945 -0.0000000000 -0.0176586058 b_vector -0.0000000000 7.1687639272 -0.0000000000 c_vector -0.0609320331 0.0000000000 45.0765691163 -- stress tensor obtained from iteration_unit_cell 238 -- -0.0000112760 -0.0000000000 -0.0000004057 -0.0000000000 0.0000127640 -0.0000000000 -0.0000004057 -0.0000000000 -0.0000015553 -- current cps and pos -- 4.3275580656 5.3765729454 12.0438303923 0.3035395290 0.7500000000 0.2673049594 8.4464796862 5.3765729454 10.6227389359 0.5912280593 0.7500000000 0.2358914932 3.8315006162 1.7921909818 9.2963054205 0.2686164109 0.2500000000 0.2063388806 10.5256207040 1.7921909818 9.1250685298 0.7363731918 0.2500000000 0.2027233224 0.0647248920 1.7921909818 6.8594661614 0.0051707859 0.2500000000 0.1521756781 7.0239152009 1.7921909818 6.1834610989 0.4914025133 0.2500000000 0.1373693407 -0.0006481793 5.3765729454 4.1990207962 0.0003513354 0.7500000000 0.0931532076 7.1703019461 5.3765729454 3.5970864129 0.5013874508 0.7500000000 0.0799958889 3.3905373584 5.3765729454 1.3017041904 0.2370475492 0.7500000000 0.0289704861 10.9331665462 5.3765729454 1.2878464391 0.7641114708 0.7500000000 0.0288695348 9.9221517958 1.7921909818 33.0150801182 0.6964604710 0.2500000000 0.7326950406 5.8032301752 1.7921909818 34.4361715746 0.4087719407 0.2500000000 0.7641085068 10.4182092452 5.3765729454 35.7626050900 0.7313835891 0.7500000000 0.7936611194 3.7240891574 5.3765729454 35.9338419808 0.2636268082 0.7500000000 0.7972766776 -0.1256569251 5.3765729454 38.2171029550 -0.0051707859 0.7500000000 0.8478243219 7.2257946605 5.3765729454 38.8754494116 0.5085974867 0.7500000000 0.8626306593 -0.0602838538 1.7921909818 40.8775483201 -0.0003513354 0.2500000000 0.9068467924 7.0794079153 1.7921909818 41.4618240976 0.4986125492 0.2500000000 0.9200041111 10.8591725030 1.7921909818 43.7572063202 0.7629524508 0.2500000000 0.9710295139 3.3165433152 1.7921909818 43.7710640714 0.2358885292 0.2500000000 0.9711304652 -- max. stress : 0.0000127640 -- -- force acting on the unit cell -- a_vector -0.0001613591 -0.0000000000 -0.0000057779 b_vector 0.0000000000 0.0000915019 0.0000000000 c_vector -0.0000175992 0.0000000000 -0.0000700823 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0002926065 0.0000000000 0.0000397929 b_vector -0.0000000000 0.0002187887 0.0000000000 c_vector 0.0001175819 0.0000000000 -0.0073207668 max: 0.0073207668 -- new lattice -- a_vector 14.3103492879 -0.0000000000 -0.0176188129 b_vector -0.0000000000 7.1689827159 -0.0000000000 c_vector -0.0608144511 0.0000000000 45.0692483495 -- new cps and pos -- 4.3275006782 5.3767370369 12.0418855938 0.3035395290 0.7500000000 0.2673049594 8.4463344256 5.3767370369 10.6210355560 0.5912280593 0.7500000000 0.2358914932 3.8314462790 1.7922456790 9.2948055507 0.2686164109 0.2500000000 0.2063388806 10.5254290730 1.7922456790 9.1236137420 0.7363731918 0.2500000000 0.2027233224 0.0647412721 1.7922456790 6.8583523245 0.0051707859 0.2500000000 0.1521756781 7.0237875655 1.7922456790 6.1824750043 0.4914025133 0.2500000000 0.1373693407 -0.0006373290 5.3767370369 4.1983388573 0.0003513354 0.7500000000 0.0931532076 7.1701646429 5.3767370369 3.5965207333 0.5013874508 0.7500000000 0.0799958889 3.3904714032 5.3767370369 1.3015015370 0.2370475492 0.7500000000 0.0289704861 10.9329463567 5.3767370369 1.2876654982 0.7641114708 0.7500000000 0.0288695348 9.9220341586 1.7922456790 33.0097439428 0.6964604710 0.2500000000 0.7326950406 5.8032004112 1.7922456790 34.4305939806 0.4087719407 0.2500000000 0.7641085068 10.4180885578 5.3767370369 35.7568239859 0.7313835891 0.7500000000 0.7936611194 3.7241057638 5.3767370369 35.9280157946 0.2636268082 0.7500000000 0.7972766776 -0.1255557232 5.3767370369 38.2108960250 -0.0051707859 0.7500000000 0.8478243219 7.2257472713 5.3767370369 38.8691545323 0.5085974867 0.7500000000 0.8626306593 -0.0601771222 1.7922456790 40.8709094922 -0.0003513354 0.2500000000 0.9068467924 7.0793701939 1.7922456790 41.4551088033 0.4986125492 0.2500000000 0.9200041111 10.8590634336 1.7922456790 43.7501279996 0.7629524508 0.2500000000 0.9710295139 3.3165884801 1.7922456790 43.7639640384 0.2358885292 0.2500000000 0.9711304652 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4391 0.0000 0.0002 14.3103 -0.0000 -0.0608 0.0000 0.8764 0.0000 -0.0000 7.1690 0.0000 0.0006 -0.0000 0.1394 -0.0176 -0.0000 45.0692 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.31036 a2= 7.16898 a3= 45.06929 a.u. a = 90.00000 b = 90.14785 g = 90.00000 deg. axis angle 19.49736 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4391 0.0000 0.0002 14.3103 -0.0000 -0.0608 0.0000 0.8764 0.0000 -0.0000 7.1690 0.0000 0.0006 -0.0000 0.1394 -0.0176 -0.0000 45.0692 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.327500678 5.376737037 12.041885594 0.000000000 2 8.446334426 5.376737037 10.621035556 0.000000000 3 3.831446279 1.792245679 9.294805551 0.000000000 4 10.525429073 1.792245679 9.123613742 0.000000000 5 0.064741272 1.792245679 6.858352324 0.000000000 6 7.023787566 1.792245679 6.182475004 0.000000000 7 -0.000637329 5.376737037 4.198338857 0.000000000 8 7.170164643 5.376737037 3.596520733 0.000000000 9 3.390471403 5.376737037 1.301501537 0.000000000 10 10.932946357 5.376737037 1.287665498 0.000000000 11 9.922034159 1.792245679 33.009743943 0.000000000 12 5.803200411 1.792245679 34.430593981 0.000000000 13 10.418088558 5.376737037 35.756823986 0.000000000 14 3.724105764 5.376737037 35.928015795 0.000000000 15 -0.125555723 5.376737037 38.210896025 0.000000000 16 7.225747271 5.376737037 38.869154532 0.000000000 17 -0.060177122 1.792245679 40.870909492 0.000000000 18 7.079370194 1.792245679 41.455108803 0.000000000 19 10.859063434 1.792245679 43.750128000 0.000000000 20 3.316588480 1.792245679 43.763964038 0.000000000 === Symmetrized internal coordinates === 1 0.303539529 0.750000000 0.267304959 2 0.591228059 0.750000000 0.235891493 3 0.268616411 0.250000000 0.206338881 4 0.736373192 0.250000000 0.202723322 5 0.005170786 0.250000000 0.152175678 6 0.491402513 0.250000000 0.137369341 7 0.000351335 0.750000000 0.093153208 8 0.501387451 0.750000000 0.079995889 9 0.237047549 0.750000000 0.028970486 10 0.764111471 0.750000000 0.028869535 11 0.696460471 0.250000000 0.732695041 12 0.408771941 0.250000000 0.764108507 13 0.731383589 0.750000000 0.793661119 14 0.263626808 0.750000000 0.797276678 15 -0.005170786 0.750000000 0.847824322 16 0.508597487 0.750000000 0.862630659 17 -0.000351335 0.250000000 0.906846792 18 0.498612549 0.250000000 0.920004111 19 0.762952451 0.250000000 0.971029514 20 0.235888529 0.250000000 0.971130465 === Lattice parameters === a ,b ,c = 14.31036013 7.16898272 45.06928938 Bohr alpha,beta,gamma = 90.00000000 90.14785452 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 3.5845 0.0000 1.0000 0.0000 0.5000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 3.5845 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 58 KNXP,KNYP,KNZP = 19 10 58 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 58 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5019 39969 39969 !pwBS kgp_reduced = 39969 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 39969 !kgp = 39969 !kgp_reduced = 39969 !|| ista_kngp, iend_kngp = 1, 1999, mp_kngp = 1999, kngp = 39969 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 776 n_rGpv = 19 10 58 mmdim = 38 20 116 !pwBS: g_list size = 38 20 116 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 213223040 202363008 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 216442112 216442304 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1097 -0.3287 0.0696 -0.2500 -0.3750 0.5000 0.5000 2 -0.1097 -0.1096 0.0696 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5021 5021 6193 !# JJT(=sum(iba)) = 9983 MEAN GRV = 3.99991752 !# pwbs kg_gamma = 0 ! iba( 1) = 4962, nbase( 4962, 1) = 6193 ! iba( 2) = 5021, nbase( 5021, 2) = 5683 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 1999, mp_kgpm = 1999, kgpm = 39969 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4962 <> !|| ik = 2 iba( 2) = 5021 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002065011226 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2065011226D-02 alf = 2.166667 aamin = 13.000000 ! kg = 39969 newldg = 13293 Ewald sum = 0.191827333436D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 14 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.84400 1 1 2 8 m_XC_cal_potential 0.08700 4 2 3 15 m_ES_Vnonlocal_W 0.04000 8 3 4 11 betar_dot_Psi 0.03600 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03400 42 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01500 1 7 8 16 evolve_WFs_in_subspace 0.01300 2 8 9 4 m_PP_local_part 0.01300 1 9 10 12 energy_eigen_values 0.01000 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00600 4 12 13 25 m_CD_mix_pulay 0.00200 1 13 14 30 m_CD_wd_chgq 0.00100 1 14 <> ---- iteration(total, unitcell, ionic, elelctronic) = 9051 239 1 1 ---- TOTAL ENERGY FOR 9051 -TH ITER= -49.039886592202 edel = 0.295650D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.531833398821 HA= 204.142027412327 XC= -22.020008308830 LO= -492.351861434769 NL= 17.830788904561 EW= 191.827333435688 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1064, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 9051) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05600 21.71 6 1 2 17 decide_correction_vector 0.05500 21.32 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04100 15.89 54 3 4 15 m_ES_Vnonlocal_W 0.04100 15.89 8 4 5 20 prepare_Hloc_phi 0.04000 15.50 6 5 6 11 betar_dot_Psi 0.03000 11.63 10 6 7 8 m_XC_cal_potential 0.02300 8.91 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.04 2 8 9 22 m_CD_softpart 0.00800 3.10 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.71 6 10 Total cputime of ( 9051 )-th iteration 0.25800 / 1964.657 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9052 239 1 2 ---- TOTAL ENERGY FOR 9052 -TH ITER= -76.035331509375 edel = -0.269954D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.720165675405 HA= 287.375034083470 XC= -24.269344258380 LO= -584.335985761642 NL= 20.647465316084 EW= 191.827333435688 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 192, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9053 239 1 3 ---- TOTAL ENERGY FOR 9053 -TH ITER= -77.757937730478 edel = -0.172261D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.657569849978 HA= 284.853046195954 XC= -24.373530786711 LO= -581.349268890055 NL= 19.626912464669 EW= 191.827333435688 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9054 239 1 4 ---- TOTAL ENERGY FOR 9054 -TH ITER= -78.206564941277 edel = -0.448627D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.194233760445 HA= 281.487323440419 XC= -24.267154860019 LO= -577.331035874849 NL= 18.882735157039 EW= 191.827333435688 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9055 239 1 5 ---- TOTAL ENERGY FOR 9055 -TH ITER= -78.437260227462 edel = -0.230695D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.334972335045 HA= 277.726986971526 XC= -23.962300422160 LO= -572.000802598247 NL= 17.636550050685 EW= 191.827333435688 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9056 239 1 6 ---- TOTAL ENERGY FOR 9056 -TH ITER= -78.464926730051 edel = -0.276665D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.324629828732 HA= 277.098080204373 XC= -23.956790463130 LO= -571.346769775528 NL= 17.588590039814 EW= 191.827333435688 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9057 239 1 7 ---- TOTAL ENERGY FOR 9057 -TH ITER= -78.524570309822 edel = -0.596436D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.313306312337 HA= 274.918068505668 XC= -23.953417203352 LO= -569.121385078502 NL= 17.491523718338 EW= 191.827333435688 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 9057) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06600 24.26 6 1 2 17 decide_correction_vector 0.05900 21.69 6 2 3 15 m_ES_Vnonlocal_W 0.04100 15.07 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04000 14.71 54 4 5 20 prepare_Hloc_phi 0.04000 14.71 6 5 6 11 betar_dot_Psi 0.03000 11.03 10 6 7 8 m_XC_cal_potential 0.02300 8.46 2 7 8 16 evolve_WFs_in_subspace 0.01300 4.78 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.04 6 9 10 22 m_CD_softpart 0.00800 2.94 1 10 Total cputime of ( 9057 )-th iteration 0.27200 / 1966.220 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9058 239 1 8 ---- TOTAL ENERGY FOR 9058 -TH ITER= -78.541545399162 edel = -0.169751D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.260618758473 HA= 274.138100534319 XC= -23.934159730643 LO= -568.275294224835 NL= 17.441855827836 EW= 191.827333435688 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 261, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 9058) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05700 21.92 6 1 2 17 decide_correction_vector 0.05400 20.77 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04100 15.77 54 3 4 15 m_ES_Vnonlocal_W 0.04100 15.77 8 4 5 20 prepare_Hloc_phi 0.04100 15.77 6 5 6 11 betar_dot_Psi 0.03000 11.54 10 6 7 8 m_XC_cal_potential 0.02400 9.23 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.00 2 8 9 22 m_CD_softpart 0.00800 3.08 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.69 6 10 Total cputime of ( 9058 )-th iteration 0.26000 / 1966.480 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9059 239 1 9 ---- TOTAL ENERGY FOR 9059 -TH ITER= -78.580018224941 edel = -0.384728D-01 : SOLVER = SUBMAT + RMM3 KI= 30.166839900904 HA= 271.632070527057 XC= -23.897954516482 LO= -565.719194908198 NL= 17.410887336089 EW= 191.827333435688 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1455, (node 0) = 0 << CPU Time Consumption -- TOP 8 Subroutines ( 9059) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.32 8 1 2 11 betar_dot_Psi 0.03000 18.99 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02400 15.19 36 3 4 8 m_XC_cal_potential 0.02300 14.56 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.23 2 5 6 22 m_CD_softpart 0.00700 4.43 1 6 7 10 modified_gram_schmidt 0.00400 2.53 2 7 8 12 energy_eigen_values 0.00400 2.53 2 8 Total cputime of ( 9059 )-th iteration 0.15800 / 1966.638 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9060 239 1 10 ---- TOTAL ENERGY FOR 9060 -TH ITER= -78.592229251509 edel = -0.122110D-01 : SOLVER = SUBMAT + RMM3 KI= 30.123773732956 HA= 270.264935922053 XC= -23.882281161176 LO= -564.322288202656 NL= 17.396297021625 EW= 191.827333435688 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 873, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9061 239 1 11 ---- TOTAL ENERGY FOR 9061 -TH ITER= -78.595312989562 edel = -0.308374D-02 : SOLVER = SUBMAT + RMM3 KI= 30.131064399498 HA= 270.172044061702 XC= -23.884847848024 LO= -564.247182827598 NL= 17.406275789171 EW= 191.827333435688 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3314, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9062 239 1 12 ---- TOTAL ENERGY FOR 9062 -TH ITER= -78.598461614051 edel = -0.314862D-02 : SOLVER = SUBMAT + RMM3 KI= 30.126447998163 HA= 269.283131910146 XC= -23.882381182952 LO= -563.363322435462 NL= 17.410328660365 EW= 191.827333435688 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3774, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9063 239 1 13 ---- TOTAL ENERGY FOR 9063 -TH ITER= -78.603889807716 edel = -0.542819D-02 : SOLVER = SUBMAT + RMM3 KI= 30.079683584594 HA= 268.014396378060 XC= -23.863115245292 LO= -562.053013387240 NL= 17.390825426474 EW= 191.827333435688 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3901, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9064 239 1 14 ---- TOTAL ENERGY FOR 9064 -TH ITER= -78.603603565743 edel = 0.286242D-03 : SOLVER = SUBMAT + RMM3 KI= 30.047434566278 HA= 267.283539506035 XC= -23.849932988352 LO= -561.283779290123 NL= 17.371801204732 EW= 191.827333435688 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1636, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9065 239 1 15 ---- TOTAL ENERGY FOR 9065 -TH ITER= -78.604701595248 edel = -0.109803D-02 : SOLVER = SUBMAT + RMM3 KI= 30.059035884371 HA= 267.933718568686 XC= -23.855815802872 LO= -561.944329807119 NL= 17.375356125999 EW= 191.827333435688 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1090, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9066 239 1 16 ---- TOTAL ENERGY FOR 9066 -TH ITER= -78.604627920090 edel = 0.736752D-04 : SOLVER = SUBMAT + RMM3 KI= 30.057422277926 HA= 268.019498693896 XC= -23.855352889879 LO= -562.028750948128 NL= 17.375221510406 EW= 191.827333435688 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9067 239 1 17 ---- TOTAL ENERGY FOR 9067 -TH ITER= -78.604713891268 edel = -0.859712D-04 : SOLVER = SUBMAT + RMM3 KI= 30.056097811446 HA= 268.005167262553 XC= -23.855037806987 LO= -562.013820470752 NL= 17.375545876783 EW= 191.827333435688 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9068 239 1 18 ---- TOTAL ENERGY FOR 9068 -TH ITER= -78.604818813708 edel = -0.104922D-03 : SOLVER = SUBMAT + RMM3 KI= 30.049066469885 HA= 267.842796948701 XC= -23.852290383602 LO= -561.844081990046 NL= 17.372356705666 EW= 191.827333435688 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9069 239 1 19 ---- TOTAL ENERGY FOR 9069 -TH ITER= -78.604832166488 edel = -0.133528D-04 : SOLVER = SUBMAT + RMM3 KI= 30.048880073072 HA= 267.820174889881 XC= -23.852135006173 LO= -561.821976541746 NL= 17.372890982790 EW= 191.827333435688 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9070 239 1 20 ---- TOTAL ENERGY FOR 9070 -TH ITER= -78.604839662606 edel = -0.749612D-05 : SOLVER = SUBMAT + RMM3 KI= 30.047490118978 HA= 267.747898401486 XC= -23.851479194583 LO= -561.748442371447 NL= 17.372359947271 EW= 191.827333435688 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9071 239 1 21 ---- TOTAL ENERGY FOR 9071 -TH ITER= -78.604841552369 edel = -0.188976D-05 : SOLVER = SUBMAT + RMM3 KI= 30.047820027890 HA= 267.744896512866 XC= -23.851632567683 LO= -561.745838730780 NL= 17.372579769649 EW= 191.827333435688 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9072 239 1 22 ---- TOTAL ENERGY FOR 9072 -TH ITER= -78.604842403605 edel = -0.851235D-06 : SOLVER = SUBMAT + RMM3 KI= 30.048035540421 HA= 267.747356254394 XC= -23.851705063574 LO= -561.748596211399 NL= 17.372733640865 EW= 191.827333435688 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9073 239 1 23 ---- TOTAL ENERGY FOR 9073 -TH ITER= -78.604842765258 edel = -0.361654D-06 : SOLVER = SUBMAT + RMM3 KI= 30.048036978609 HA= 267.747873423553 XC= -23.851708320154 LO= -561.749147923005 NL= 17.372769640051 EW= 191.827333435688 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9074 239 1 24 ---- TOTAL ENERGY FOR 9074 -TH ITER= -78.604843142246 edel = -0.376988D-06 : SOLVER = SUBMAT + RMM3 KI= 30.048241542852 HA= 267.758378128384 XC= -23.851790057139 LO= -561.759903570521 NL= 17.372897378490 EW= 191.827333435688 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9075 239 1 25 ---- TOTAL ENERGY FOR 9075 -TH ITER= -78.604843253062 edel = -0.110816D-06 : SOLVER = SUBMAT + RMM3 KI= 30.048243528763 HA= 267.759819252568 XC= -23.851788280112 LO= -561.761333729763 NL= 17.372882539794 EW= 191.827333435688 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9076 239 1 26 ---- TOTAL ENERGY FOR 9076 -TH ITER= -78.604843295355 edel = -0.422934D-07 : SOLVER = SUBMAT + RMM3 KI= 30.048131860040 HA= 267.761146135500 XC= -23.851745645481 LO= -561.762482149366 NL= 17.372773068263 EW= 191.827333435688 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9077 239 1 27 ---- TOTAL ENERGY FOR 9077 -TH ITER= -78.604843335851 edel = -0.404958D-07 : SOLVER = SUBMAT + RMM3 KI= 30.048094473949 HA= 267.760379922570 XC= -23.851731759345 LO= -561.761683157830 NL= 17.372763749117 EW= 191.827333435688 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9078 239 1 28 ---- TOTAL ENERGY FOR 9078 -TH ITER= -78.604843354228 edel = -0.183764D-07 : SOLVER = SUBMAT + RMM3 KI= 30.048081676570 HA= 267.759314328122 XC= -23.851727539423 LO= -561.760610554360 NL= 17.372765299175 EW= 191.827333435688 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9079 239 1 29 ---- TOTAL ENERGY FOR 9079 -TH ITER= -78.604843381056 edel = -0.268286D-07 : SOLVER = SUBMAT + RMM3 KI= 30.048059667246 HA= 267.758149219509 XC= -23.851718128439 LO= -561.759428666675 NL= 17.372761091615 EW= 191.827333435688 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9080 239 1 30 ---- TOTAL ENERGY FOR 9080 -TH ITER= -78.604843383763 edel = -0.270722D-08 : SOLVER = SUBMAT + RMM3 KI= 30.048064890382 HA= 267.757888741266 XC= -23.851719990513 LO= -561.759180219378 NL= 17.372769758791 EW= 191.827333435688 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9081 239 1 31 ---- TOTAL ENERGY FOR 9081 -TH ITER= -78.604843400225 edel = -0.164616D-07 : SOLVER = SUBMAT + RMM3 KI= 30.048062666551 HA= 267.757603658183 XC= -23.851718909451 LO= -561.758894547372 NL= 17.372770296175 EW= 191.827333435688 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9082 239 1 32 ---- TOTAL ENERGY FOR 9082 -TH ITER= -78.604843401736 edel = -0.151074D-08 : SOLVER = SUBMAT + RMM3 KI= 30.048059147596 HA= 267.757537557240 XC= -23.851717492656 LO= -561.758826557817 NL= 17.372770508213 EW= 191.827333435688 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1511D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 9082 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.327501 5.376737 12.041886 -0.000013 0.000000 0.001022 0.001022 !forc 2 11 9.922034 1.792246 33.009744 0.000013 0.000000 -0.001022 0.001022 !forc 3 2 8.446334 5.376737 10.621036 -0.000014 0.000000 0.000858 0.000858 !forc 4 12 5.803200 1.792246 34.430594 0.000014 0.000000 -0.000858 0.000858 !forc 5 3 3.831446 1.792246 9.294806 -0.000035 0.000000 0.000802 0.000803 !forc 6 13 10.418089 5.376737 35.756824 0.000035 0.000000 -0.000802 0.000803 !forc 7 4 10.525429 1.792246 9.123614 -0.000031 0.000000 0.000760 0.000761 !forc 8 14 3.724106 5.376737 35.928016 0.000031 0.000000 -0.000760 0.000761 !forc 9 5 0.064741 1.792246 6.858352 -0.000012 0.000000 0.000565 0.000565 !forc 10 15 -0.125556 5.376737 38.210896 0.000012 0.000000 -0.000565 0.000565 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 39969 newldg = 13293 Ewald sum = 0.191624681440D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 9082) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 20.00 8 1 2 11 betar_dot_Psi 0.03600 17.56 12 2 3 8 m_XC_cal_potential 0.03500 17.07 3 3 4 13 m_ES_WF_in_Rspace(1) 0.03200 15.61 42 4 5 26 m_Force_term_drv_of_flmt 0.01600 7.80 1 5 6 16 evolve_WFs_in_subspace 0.01300 6.34 2 6 7 12 energy_eigen_values 0.01000 4.88 4 7 8 22 m_CD_softpart 0.00700 3.41 1 8 9 10 modified_gram_schmidt 0.00600 2.93 4 9 10 6 m_IS_structure_factor 0.00100 0.49 1 10 Total cputime of ( 9082 )-th iteration 0.20500 / 1970.352 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9083 239 2 1 ---- TOTAL ENERGY FOR 9083 -TH ITER= -78.604869207236 edel = -0.258055D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.044588870448 HA= 267.557260284846 XC= -23.850285401260 LO= -561.352725758123 NL= 17.371611356817 EW= 191.624681440037 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 9083) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05700 22.01 6 1 2 17 decide_correction_vector 0.05500 21.24 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.22 54 3 4 15 m_ES_Vnonlocal_W 0.04100 15.83 8 4 5 20 prepare_Hloc_phi 0.04000 15.44 6 5 6 11 betar_dot_Psi 0.03000 11.58 10 6 7 8 m_XC_cal_potential 0.02400 9.27 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.02 2 8 9 22 m_CD_softpart 0.00800 3.09 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.32 6 10 Total cputime of ( 9083 )-th iteration 0.25900 / 1970.611 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9084 239 2 2 ---- TOTAL ENERGY FOR 9084 -TH ITER= -78.604869268871 edel = -0.616348D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.044481447597 HA= 267.547750828636 XC= -23.850251331206 LO= -561.343287347778 NL= 17.371755693844 EW= 191.624681440037 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9085 239 2 3 ---- TOTAL ENERGY FOR 9085 -TH ITER= -78.604869367356 edel = -0.984858D-07 : SOLVER = SUBMAT + RMM3 KI= 30.044537369704 HA= 267.549765790908 XC= -23.850275797181 LO= -561.345381910781 NL= 17.371803739958 EW= 191.624681440037 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 9085) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03900 24.53 8 1 2 11 betar_dot_Psi 0.03200 20.13 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 18.24 36 3 4 8 m_XC_cal_potential 0.02400 15.09 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.18 2 5 6 22 m_CD_softpart 0.00700 4.40 1 6 7 12 energy_eigen_values 0.00500 3.14 2 7 8 10 modified_gram_schmidt 0.00300 1.89 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 9085 )-th iteration 0.15900 / 1971.028 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9086 239 2 4 ---- TOTAL ENERGY FOR 9086 -TH ITER= -78.604869446895 edel = -0.795383D-07 : SOLVER = SUBMAT + RMM3 KI= 30.044591659157 HA= 267.552528478740 XC= -23.850295067720 LO= -561.348205624405 NL= 17.371829667297 EW= 191.624681440037 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9087 239 2 5 ---- TOTAL ENERGY FOR 9087 -TH ITER= -78.604869504517 edel = -0.576219D-07 : SOLVER = SUBMAT + RMM3 KI= 30.044675239702 HA= 267.557711492273 XC= -23.850326210754 LO= -561.353500142361 NL= 17.371888676587 EW= 191.624681440037 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 9087) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 24.26 8 1 2 11 betar_dot_Psi 0.03100 18.34 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 15.98 36 3 4 8 m_XC_cal_potential 0.02300 13.61 2 4 5 16 evolve_WFs_in_subspace 0.02100 12.43 2 5 6 22 m_CD_softpart 0.00700 4.14 1 6 7 12 energy_eigen_values 0.00500 2.96 2 7 8 10 modified_gram_schmidt 0.00200 1.18 2 8 9 23 m_CD_hardpart 0.00100 0.59 1 9 Total cputime of ( 9087 )-th iteration 0.16900 / 1971.356 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9088 239 2 6 ---- TOTAL ENERGY FOR 9088 -TH ITER= -78.604869506946 edel = -0.242926D-08 : SOLVER = SUBMAT + RMM3 KI= 30.044673822174 HA= 267.557701994593 XC= -23.850324643055 LO= -561.353491971751 NL= 17.371889851057 EW= 191.624681440037 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 8 Subroutines ( 9088) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.32 8 1 2 11 betar_dot_Psi 0.03000 18.99 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 17.72 36 3 4 8 m_XC_cal_potential 0.02400 15.19 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.86 2 5 6 22 m_CD_softpart 0.00700 4.43 1 6 7 12 energy_eigen_values 0.00600 3.80 2 7 8 10 modified_gram_schmidt 0.00300 1.90 2 8 Total cputime of ( 9088 )-th iteration 0.15800 / 1971.514 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9089 239 2 7 ---- TOTAL ENERGY FOR 9089 -TH ITER= -78.604869507239 edel = -0.292857D-09 : SOLVER = SUBMAT + RMM3 KI= 30.044678233774 HA= 267.557854818597 XC= -23.850325687440 LO= -561.353654339621 NL= 17.371896027415 EW= 191.624681440037 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.2929D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.967310417097D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 9089 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.327455 5.376737 12.045462 -0.000016 0.000000 0.000967 0.000967 !forc 2 11 9.922080 1.792246 33.006167 0.000016 0.000000 -0.000967 0.000967 !forc 3 2 8.446286 5.376737 10.624037 -0.000021 0.000000 0.000828 0.000828 !forc 4 12 5.803249 1.792246 34.427592 0.000021 0.000000 -0.000828 0.000828 !forc 5 3 3.831323 1.792246 9.297613 -0.000001 0.000000 0.000767 0.000767 !forc 6 13 10.418212 5.376737 35.754017 0.000001 0.000000 -0.000767 0.000767 !forc 7 4 10.525320 1.792246 9.126274 -0.000039 0.000000 0.000704 0.000706 !forc 8 14 3.724215 5.376737 35.925355 0.000039 0.000000 -0.000704 0.000706 !forc 9 5 0.064699 1.792246 6.860330 -0.000018 0.000000 0.000553 0.000553 !forc 10 15 -0.125513 5.376737 38.208919 0.000018 0.000000 -0.000553 0.000553 STRESS TENSOR KI 0.0042910898 -0.0000000000 0.0000093077 -0.0000000000 0.0043307197 0.0000000000 0.0000093077 0.0000000000 0.0043742051 STRESS TENSOR G1 -0.0004268504 0.0000000000 -0.0000045692 0.0000000000 -0.0004251824 0.0000000000 -0.0000045692 0.0000000000 -0.0004369836 STRESS TENSOR G2 0.0003025130 -0.0000000000 0.0000030289 -0.0000000000 0.0003024318 -0.0000000000 0.0000030289 -0.0000000000 0.0003086036 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014559679 0.0000000000 0.0000000000 0.0000000000 -0.0014559679 0.0000000000 -0.0000000000 0.0000000000 -0.0014559679 STRESS TENSOR XC -0.0015803054 0.0000000000 -0.0000015402 0.0000000000 -0.0015787185 0.0000000000 -0.0000015402 0.0000000000 -0.0015843480 STRESS TENSOR LO -0.1168499988 0.0000000000 0.0010025073 0.0000000000 -0.1188993413 0.0000000000 0.0010025073 0.0000000000 0.1124045856 STRESS TENSOR HA 0.0563064814 -0.0000000000 -0.0003163418 -0.0000000000 0.0571590066 -0.0000000000 -0.0003163418 -0.0000000000 -0.0555985235 STRESS TENSOR NL 0.0052675526 -0.0000000000 -0.0000538804 -0.0000000000 0.0052749315 0.0000000000 -0.0000538804 0.0000000000 0.0052376553 STRESS TENSOR EW 0.0525537965 -0.0000000000 -0.0006404342 -0.0000000000 0.0537259477 -0.0000000000 -0.0006404342 -0.0000000000 -0.0648355133 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000113838 -0.0000000000 -0.0000003816 -0.0000000000 0.0000125457 -0.0000000000 -0.0000003816 -0.0000000000 -0.0000019387 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000113838 -0.0000000000 -0.0000003816 -0.0000000000 0.0000125457 -0.0000000000 -0.0000003816 -0.0000000000 -0.0000019387 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.32745507 5.37673704 12.04546220 0.3035367 0.7500000 0.2673843 !ion 2 8.44628557 5.37673704 10.62403738 0.5912249 0.7500000 0.2359581 !ion 3 3.83132320 1.79224568 9.29761271 0.2686081 0.2500000 0.2064012 !ion 4 10.52531990 1.79224568 9.12627438 0.7363658 0.2500000 0.2027824 !ion 5 0.06469854 1.79224568 6.86032955 0.0051680 0.2500000 0.1522195 !ion 6 7.02371392 1.79224568 6.18416034 0.4913975 0.2500000 0.1374067 !ion 7 -0.00068246 5.37673704 4.19964496 0.0003483 0.7500000 0.0931822 !ion 8 7.17010720 5.37673704 3.59755304 0.5013835 0.7500000 0.0800188 !ion 9 3.39044696 5.37673704 1.30182550 0.2370459 0.7500000 0.0289777 !ion 10 10.93298000 5.37673704 1.28798108 0.7641139 0.7500000 0.0288765 !ion 11 9.92207976 1.79224568 33.00616733 0.6964633 0.2500000 0.7326157 !ion 12 5.80324926 1.79224568 34.42759215 0.4087751 0.2500000 0.7640419 !ion 13 10.41821164 5.37673704 35.75401683 0.7313919 0.7500000 0.7935988 !ion 14 3.72421494 5.37673704 35.92535515 0.2636342 0.7500000 0.7972176 !ion 15 -0.12551299 5.37673704 38.20891880 -0.0051680 0.7500000 0.8477805 !ion 16 7.22582092 5.37673704 38.86746920 0.5086025 0.7500000 0.8625933 !ion 17 -0.06013199 1.79224568 40.86960339 -0.0003483 0.2500000 0.9068178 !ion 18 7.07942763 1.79224568 41.45407650 0.4986165 0.2500000 0.9199812 !ion 19 10.85908788 1.79224568 43.74980404 0.7629541 0.2500000 0.9710223 !ion 20 3.31655484 1.79224568 43.76364845 0.2358861 0.2500000 0.9711235 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05983505 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.009902 0.021203 0.028159 0.075487 0.086794 0.103168 ik = 2 0.034016 0.047177 0.053821 0.103963 0.105420 0.134741 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.04000 8 2 3 11 betar_dot_Psi 0.03100 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02700 36 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01300 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00500 2 8 9 10 modified_gram_schmidt 0.00300 2 9 10 23 m_CD_hardpart 0.00100 1 10 11 30 m_CD_wd_chgq 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303537 0.750000 0.267384 4.3275 5.3767 12.0455 1 1 1 !** 2 0.591225 0.750000 0.235958 8.4463 5.3767 10.6240 1 1 1 !** 3 0.268608 0.250000 0.206401 3.8313 1.7922 9.2976 1 1 1 !** 4 0.736366 0.250000 0.202782 10.5253 1.7922 9.1263 1 1 1 !** 5 0.005168 0.250000 0.152220 0.0647 1.7922 6.8603 1 1 1 !** 6 0.491398 0.250000 0.137407 7.0237 1.7922 6.1842 1 1 1 !** 7 0.000348 0.750000 0.093182 -0.0007 5.3767 4.1996 1 1 1 !** 8 0.501384 0.750000 0.080019 7.1701 5.3767 3.5976 1 1 1 !** 9 0.237046 0.750000 0.028978 3.3904 5.3767 1.3018 1 1 1 !** 10 0.764114 0.750000 0.028877 10.9330 5.3767 1.2880 1 1 1 !** 11 0.696463 0.250000 0.732616 9.9221 1.7922 33.0062 1 1 1 !** 12 0.408775 0.250000 0.764042 5.8032 1.7922 34.4276 1 1 1 !** 13 0.731392 0.750000 0.793599 10.4182 5.3767 35.7540 1 1 1 !** 14 0.263634 0.750000 0.797218 3.7242 5.3767 35.9254 1 1 1 !** 15 -0.005168 0.750000 0.847780 -0.1255 5.3767 38.2089 1 1 1 !** 16 0.508602 0.750000 0.862593 7.2258 5.3767 38.8675 1 1 1 !** 17 -0.000348 0.250000 0.906818 -0.0601 1.7922 40.8696 1 1 1 !** 18 0.498616 0.250000 0.919981 7.0794 1.7922 41.4541 1 1 1 !** 19 0.762954 0.250000 0.971022 10.8591 1.7922 43.7498 1 1 1 !** 20 0.235886 0.250000 0.971123 3.3166 1.7922 43.7636 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.3103492879 -0.0000000000 -0.0176188129 b_vector -0.0000000000 7.1689827159 -0.0000000000 c_vector -0.0608144511 0.0000000000 45.0692483495 -- stress tensor obtained from iteration_unit_cell 239 -- -0.0000113838 -0.0000000000 -0.0000003816 -0.0000000000 0.0000125457 -0.0000000000 -0.0000003816 -0.0000000000 -0.0000019387 -- current cps and pos -- 4.3274550749 5.3767370369 12.0454622038 0.3035366795 0.7500000000 0.2673843164 8.4462855734 5.3767370369 10.6240373819 0.5912249286 0.7500000000 0.2359580968 3.8313231992 1.7922456790 9.2976127069 0.2686080748 0.2500000000 0.2064011627 10.5253198960 1.7922456790 9.1262743832 0.7363658134 0.2500000000 0.2027823540 0.0646985409 1.7922456790 6.8603295498 0.0051679863 0.2500000000 0.1522195478 7.0237139190 1.7922456790 6.1841603414 0.4913975258 0.2500000000 0.1374067332 -0.0006824649 5.3767370369 4.1996449563 0.0003483045 0.7500000000 0.0931821862 7.1701072032 5.3767370369 3.5975530404 0.5013835342 0.7500000000 0.0800187923 3.3904469556 5.3767370369 1.3018255003 0.2370458714 0.7500000000 0.0289776736 10.9329799998 5.3767370369 1.2879810822 0.7641138515 0.7500000000 0.0288765380 9.9220797619 1.7922456790 33.0061673328 0.6964633205 0.2500000000 0.7326156836 5.8032492634 1.7922456790 34.4275921547 0.4087750714 0.2500000000 0.7640419032 10.4182116376 5.3767370369 35.7540168297 0.7313919252 0.7500000000 0.7935988373 3.7242149408 5.3767370369 35.9253551534 0.2636341866 0.7500000000 0.7972176460 -0.1255129921 5.3767370369 38.2089187997 -0.0051679863 0.7500000000 0.8477804522 7.2258209178 5.3767370369 38.8674691952 0.5086024742 0.7500000000 0.8625932668 -0.0601319863 1.7922456790 40.8696033931 -0.0003483045 0.2500000000 0.9068178138 7.0794276336 1.7922456790 41.4540764962 0.4986164658 0.2500000000 0.9199812077 10.8590878812 1.7922456790 43.7498040363 0.7629541286 0.2500000000 0.9710223264 3.3165548370 1.7922456790 43.7636484544 0.2358861485 0.2500000000 0.9711234620 -- max. stress : 0.0000125457 -- -- force acting on the unit cell -- a_vector -0.0001629000 -0.0000000000 -0.0000054266 b_vector 0.0000000000 0.0000899398 0.0000000000 c_vector -0.0000165060 0.0000000000 -0.0000873516 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0003176128 0.0000000000 0.0000511768 b_vector -0.0000000000 0.0002431715 0.0000000000 c_vector 0.0001514225 0.0000000000 -0.0090483187 max: 0.0090483187 -- new lattice -- a_vector 14.3100316752 -0.0000000000 -0.0175676361 b_vector -0.0000000000 7.1692258874 -0.0000000000 c_vector -0.0606630286 0.0000000000 45.0602000308 -- new cps and pos -- 4.3273991557 5.3769194155 12.0430583593 0.3035366795 0.7500000000 0.2673843164 8.4461335222 5.3769194155 10.6219326148 0.5912249286 0.7500000000 0.2359580968 3.8312691396 1.7923064718 9.2957588699 0.2686080748 0.2500000000 0.2064011627 10.5251167226 1.7923064718 9.1244772287 0.7363658134 0.2500000000 0.2027823540 0.0647199490 1.7923064718 6.8589524833 0.0051679863 0.2500000000 0.1522195478 7.0235786513 1.7923064718 6.1829421896 0.4913975258 0.2500000000 0.1374067332 -0.0006684656 5.3769194155 4.1988018321 0.0003483045 0.7500000000 0.0931821862 7.1699600740 5.3769194155 3.5968546641 0.5013835342 0.7500000000 0.0800187923 3.3903760547 5.3769194155 1.3015754323 0.2370458714 0.7500000000 0.0289776736 10.9327416801 5.3769194155 1.2877589030 0.7641138515 0.7500000000 0.0288765380 9.9219694908 1.7923064718 32.9995740353 0.6964633205 0.2500000000 0.7326156836 5.8032351243 1.7923064718 34.4206997799 0.4087750714 0.2500000000 0.7640419032 10.4180995069 5.3769194155 35.7468735247 0.7313919252 0.7500000000 0.7935988373 3.7242519239 5.3769194155 35.9181551660 0.2636341866 0.7500000000 0.7972176460 -0.1253829776 5.3769194155 38.2012475475 -0.0051679863 0.7500000000 0.8477804522 7.2257899952 5.3769194155 38.8596902051 0.5086024742 0.7500000000 0.8625932668 -0.0599945630 1.7923064718 40.8613981987 -0.0003483045 0.2500000000 0.9068178138 7.0794085725 1.7923064718 41.4457777306 0.4986164658 0.2500000000 0.9199812077 10.8589925918 1.7923064718 43.7410569624 0.7629541286 0.2500000000 0.9710223264 3.3166269665 1.7923064718 43.7548734917 0.2358861485 0.2500000000 0.9711234620 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4391 0.0000 0.0002 14.3100 -0.0000 -0.0607 0.0000 0.8764 0.0000 -0.0000 7.1692 0.0000 0.0006 -0.0000 0.1394 -0.0176 -0.0000 45.0602 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.31004 a2= 7.16923 a3= 45.06024 a.u. a = 90.00000 b = 90.14747 g = 90.00000 deg. axis angle 19.50092 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4391 0.0000 0.0002 14.3100 -0.0000 -0.0607 0.0000 0.8764 0.0000 -0.0000 7.1692 0.0000 0.0006 -0.0000 0.1394 -0.0176 -0.0000 45.0602 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.327399156 5.376919416 12.043058359 0.000000000 2 8.446133522 5.376919416 10.621932615 0.000000000 3 3.831269140 1.792306472 9.295758870 0.000000000 4 10.525116723 1.792306472 9.124477229 0.000000000 5 0.064719949 1.792306472 6.858952483 0.000000000 6 7.023578651 1.792306472 6.182942190 0.000000000 7 -0.000668466 5.376919416 4.198801832 0.000000000 8 7.169960074 5.376919416 3.596854664 0.000000000 9 3.390376055 5.376919416 1.301575432 0.000000000 10 10.932741680 5.376919416 1.287758903 0.000000000 11 9.921969491 1.792306472 32.999574035 0.000000000 12 5.803235124 1.792306472 34.420699780 0.000000000 13 10.418099507 5.376919416 35.746873525 0.000000000 14 3.724251924 5.376919416 35.918155166 0.000000000 15 -0.125382978 5.376919416 38.201247547 0.000000000 16 7.225789995 5.376919416 38.859690205 0.000000000 17 -0.059994563 1.792306472 40.861398199 0.000000000 18 7.079408573 1.792306472 41.445777731 0.000000000 19 10.858992592 1.792306472 43.741056962 0.000000000 20 3.316626966 1.792306472 43.754873492 0.000000000 === Symmetrized internal coordinates === 1 0.303536679 0.750000000 0.267384316 2 0.591224929 0.750000000 0.235958097 3 0.268608075 0.250000000 0.206401163 4 0.736365813 0.250000000 0.202782354 5 0.005167986 0.250000000 0.152219548 6 0.491397526 0.250000000 0.137406733 7 0.000348304 0.750000000 0.093182186 8 0.501383534 0.750000000 0.080018792 9 0.237045871 0.750000000 0.028977674 10 0.764113851 0.750000000 0.028876538 11 0.696463321 0.250000000 0.732615684 12 0.408775071 0.250000000 0.764041903 13 0.731391925 0.750000000 0.793598837 14 0.263634187 0.750000000 0.797217646 15 -0.005167986 0.750000000 0.847780452 16 0.508602474 0.750000000 0.862593267 17 -0.000348304 0.250000000 0.906817814 18 0.498616466 0.250000000 0.919981208 19 0.762954129 0.250000000 0.971022326 20 0.235886149 0.250000000 0.971123462 === Lattice parameters === a ,b ,c = 14.31004246 7.16922589 45.06024087 Bohr alpha,beta,gamma = 90.00000000 90.14747416 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 3.5846 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 3.5846 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 58 KNXP,KNYP,KNZP = 19 10 58 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 58 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5019 39961 39961 !pwBS kgp_reduced = 39961 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 39961 !kgp = 39961 !kgp_reduced = 39961 !|| ista_kngp, iend_kngp = 1, 1999, mp_kngp = 1999, kngp = 39961 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 778 n_rGpv = 19 10 58 mmdim = 38 20 116 !pwBS: g_list size = 38 20 116 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 218620736 218620032 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 202355008 218624256 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1097 -0.3287 0.0696 -0.2500 -0.3750 0.5000 0.5000 2 -0.1097 -0.1096 0.0696 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5021 5021 6193 !# JJT(=sum(iba)) = 9981 MEAN GRV = 3.99995846 !# pwbs kg_gamma = 0 ! iba( 1) = 4960, nbase( 4960, 1) = 6193 ! iba( 2) = 5021, nbase( 5021, 2) = 5679 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 1999, mp_kgpm = 1999, kgpm = 39961 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4960 <> !|| ik = 2 iba( 2) = 5021 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002065401657 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2065401657D-02 alf = 2.166667 aamin = 13.000000 ! kg = 39961 newldg = 13289 Ewald sum = 0.191561483455D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 14 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.84000 1 1 2 8 m_XC_cal_potential 0.08700 4 2 3 15 m_ES_Vnonlocal_W 0.04000 8 3 4 11 betar_dot_Psi 0.03800 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03200 42 5 6 2 m_PP_vanderbilt_type 0.01900 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 16 evolve_WFs_in_subspace 0.01300 2 8 9 4 m_PP_local_part 0.01300 1 9 10 12 energy_eigen_values 0.01100 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00500 4 12 13 23 m_CD_hardpart 0.00100 1 13 14 30 m_CD_wd_chgq 0.00100 1 14 <> ---- iteration(total, unitcell, ionic, elelctronic) = 9090 240 1 1 ---- TOTAL ENERGY FOR 9090 -TH ITER= -48.918656786649 edel = 0.296862D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.504107105431 HA= 202.828071914645 XC= -22.012606721110 LO= -490.650277742055 NL= 17.850565201431 EW= 191.561483455009 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1053, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 9090) >> no id subroutine name time(sec) r(%) count no(2) 1 17 decide_correction_vector 0.05600 21.71 6 1 2 21 evolve_WFs_in_subspace 0.05600 21.71 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 17.05 54 3 4 15 m_ES_Vnonlocal_W 0.04200 16.28 8 4 5 20 prepare_Hloc_phi 0.03900 15.12 6 5 6 11 betar_dot_Psi 0.03100 12.02 10 6 7 8 m_XC_cal_potential 0.02300 8.91 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.43 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.71 6 9 10 22 m_CD_softpart 0.00700 2.71 1 10 Total cputime of ( 9090 )-th iteration 0.25800 / 1972.987 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9091 240 1 2 ---- TOTAL ENERGY FOR 9091 -TH ITER= -76.008399302773 edel = -0.270897D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.728596749255 HA= 287.588789031476 XC= -24.268976478931 LO= -584.259660462815 NL= 20.641368403232 EW= 191.561483455009 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 220, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9092 240 1 3 ---- TOTAL ENERGY FOR 9092 -TH ITER= -77.773141572905 edel = -0.176474D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.650553455455 HA= 284.408703986946 XC= -24.373900416198 LO= -580.642301927575 NL= 19.622319873457 EW= 191.561483455009 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9093 240 1 4 ---- TOTAL ENERGY FOR 9093 -TH ITER= -78.205584735883 edel = -0.432443D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.191528431030 HA= 281.304637831675 XC= -24.267210232809 LO= -576.877623884809 NL= 18.881599664021 EW= 191.561483455009 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9094 240 1 5 ---- TOTAL ENERGY FOR 9094 -TH ITER= -78.435922573606 edel = -0.230338D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.332254806196 HA= 277.520416682024 XC= -23.961619392053 LO= -571.525254826549 NL= 17.636796701768 EW= 191.561483455009 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9095 240 1 6 ---- TOTAL ENERGY FOR 9095 -TH ITER= -78.464146992916 edel = -0.282244D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.325737104412 HA= 276.866727920365 XC= -23.957301376457 LO= -570.852814795967 NL= 17.592020699721 EW= 191.561483455009 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9096 240 1 7 ---- TOTAL ENERGY FOR 9096 -TH ITER= -78.524968599565 edel = -0.608216D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.310542747876 HA= 274.639811724065 XC= -23.952282826883 LO= -568.573424677897 NL= 17.488900978265 EW= 191.561483455009 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9097 240 1 8 ---- TOTAL ENERGY FOR 9097 -TH ITER= -78.541961469591 edel = -0.169929D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.259781739959 HA= 273.855876266206 XC= -23.933743336771 LO= -567.727072760287 NL= 17.441713166293 EW= 191.561483455009 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 178, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9098 240 1 9 ---- TOTAL ENERGY FOR 9098 -TH ITER= -78.579370204985 edel = -0.374087D-01 : SOLVER = SUBMAT + RMM3 KI= 30.166193357947 HA= 271.424443888745 XC= -23.897748638214 LO= -565.244560957761 NL= 17.410818689289 EW= 191.561483455009 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1451, (node 0) = 0 << CPU Time Consumption -- TOP 8 Subroutines ( 9098) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.16 8 1 2 11 betar_dot_Psi 0.03000 18.87 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 17.61 36 3 4 8 m_XC_cal_potential 0.02400 15.09 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.81 2 5 6 22 m_CD_softpart 0.00700 4.40 1 6 7 12 energy_eigen_values 0.00500 3.14 2 7 8 10 modified_gram_schmidt 0.00200 1.26 2 8 Total cputime of ( 9098 )-th iteration 0.15900 / 1974.963 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9099 240 1 10 ---- TOTAL ENERGY FOR 9099 -TH ITER= -78.591775878391 edel = -0.124057D-01 : SOLVER = SUBMAT + RMM3 KI= 30.122735980219 HA= 270.046261043589 XC= -23.881950083864 LO= -563.835962778815 NL= 17.395656505471 EW= 191.561483455009 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 907, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9100 240 1 11 ---- TOTAL ENERGY FOR 9100 -TH ITER= -78.595680886439 edel = -0.390501D-02 : SOLVER = SUBMAT + RMM3 KI= 30.128727262046 HA= 269.856479904736 XC= -23.883874230430 LO= -563.662162017539 NL= 17.403664739739 EW= 191.561483455009 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3337, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9101 240 1 12 ---- TOTAL ENERGY FOR 9101 -TH ITER= -78.598693061069 edel = -0.301217D-02 : SOLVER = SUBMAT + RMM3 KI= 30.125599137602 HA= 268.914916431184 XC= -23.881882687955 LO= -562.728404662713 NL= 17.409595265805 EW= 191.561483455009 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3804, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9102 240 1 13 ---- TOTAL ENERGY FOR 9102 -TH ITER= -78.603873650375 edel = -0.518059D-02 : SOLVER = SUBMAT + RMM3 KI= 30.079055123466 HA= 267.774049942491 XC= -23.862943668457 LO= -561.546660379066 NL= 17.391141876182 EW= 191.561483455009 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3854, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9103 240 1 14 ---- TOTAL ENERGY FOR 9103 -TH ITER= -78.603701822176 edel = 0.171828D-03 : SOLVER = SUBMAT + RMM3 KI= 30.047590403538 HA= 267.159246658827 XC= -23.850100193437 LO= -560.894486549072 NL= 17.372564402959 EW= 191.561483455009 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1745, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9104 240 1 15 ---- TOTAL ENERGY FOR 9104 -TH ITER= -78.604684965066 edel = -0.983143D-03 : SOLVER = SUBMAT + RMM3 KI= 30.059716501843 HA= 267.713138214669 XC= -23.856025468841 LO= -561.459304177114 NL= 17.376306509368 EW= 191.561483455009 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1460, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9105 240 1 16 ---- TOTAL ENERGY FOR 9105 -TH ITER= -78.604640387012 edel = 0.445781D-04 : SOLVER = SUBMAT + RMM3 KI= 30.056279839020 HA= 267.732229922107 XC= -23.854793059744 LO= -561.474735206175 NL= 17.374894662770 EW= 191.561483455009 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9106 240 1 17 ---- TOTAL ENERGY FOR 9106 -TH ITER= -78.604737567925 edel = -0.971809D-04 : SOLVER = SUBMAT + RMM3 KI= 30.054778164560 HA= 267.731000086011 XC= -23.854463151797 LO= -561.472683690743 NL= 17.375147569036 EW= 191.561483455009 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9107 240 1 18 ---- TOTAL ENERGY FOR 9107 -TH ITER= -78.604832342440 edel = -0.947745D-04 : SOLVER = SUBMAT + RMM3 KI= 30.047834716744 HA= 267.578633848220 XC= -23.851788334734 LO= -561.312948368626 NL= 17.371952340947 EW= 191.561483455009 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 9107) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03900 23.08 8 1 2 11 betar_dot_Psi 0.03200 18.93 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 17.16 36 3 4 8 m_XC_cal_potential 0.02400 14.20 2 4 5 16 evolve_WFs_in_subspace 0.02300 13.61 2 5 6 22 m_CD_softpart 0.00700 4.14 1 6 7 12 energy_eigen_values 0.00400 2.37 2 7 8 10 modified_gram_schmidt 0.00200 1.18 2 8 9 23 m_CD_hardpart 0.00100 0.59 1 9 10 25 m_CD_mix_pulay 0.00100 0.59 1 10 Total cputime of ( 9107 )-th iteration 0.16900 / 1976.407 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9108 240 1 19 ---- TOTAL ENERGY FOR 9108 -TH ITER= -78.604844701515 edel = -0.123591D-04 : SOLVER = SUBMAT + RMM3 KI= 30.047746621386 HA= 267.558638149865 XC= -23.851668403099 LO= -561.293705731969 NL= 17.372661207292 EW= 191.561483455009 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 9108) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.00 8 1 2 11 betar_dot_Psi 0.03100 19.37 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 16.88 36 3 4 8 m_XC_cal_potential 0.02400 15.00 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.12 2 5 6 22 m_CD_softpart 0.00700 4.38 1 6 7 12 energy_eigen_values 0.00500 3.12 2 7 8 10 modified_gram_schmidt 0.00200 1.25 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 10 25 m_CD_mix_pulay 0.00100 0.62 1 10 Total cputime of ( 9108 )-th iteration 0.16000 / 1976.567 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9109 240 1 20 ---- TOTAL ENERGY FOR 9109 -TH ITER= -78.604852571670 edel = -0.787016D-05 : SOLVER = SUBMAT + RMM3 KI= 30.046268012899 HA= 267.487277983451 XC= -23.850982366317 LO= -561.220952693570 NL= 17.372053036858 EW= 191.561483455009 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9110 240 1 21 ---- TOTAL ENERGY FOR 9110 -TH ITER= -78.604854041821 edel = -0.147015D-05 : SOLVER = SUBMAT + RMM3 KI= 30.046497523307 HA= 267.480695598645 XC= -23.851088352318 LO= -561.214648328865 NL= 17.372206062401 EW= 191.561483455009 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9111 240 1 22 ---- TOTAL ENERGY FOR 9111 -TH ITER= -78.604855178863 edel = -0.113704D-05 : SOLVER = SUBMAT + RMM3 KI= 30.046850633347 HA= 267.486502267438 XC= -23.851219448706 LO= -561.220956707423 NL= 17.372484621473 EW= 191.561483455009 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9112 240 1 23 ---- TOTAL ENERGY FOR 9112 -TH ITER= -78.604855469292 edel = -0.290430D-06 : SOLVER = SUBMAT + RMM3 KI= 30.046816986371 HA= 267.485580097992 XC= -23.851205968210 LO= -561.220007380539 NL= 17.372477340086 EW= 191.561483455009 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9113 240 1 24 ---- TOTAL ENERGY FOR 9113 -TH ITER= -78.604855909242 edel = -0.439950D-06 : SOLVER = SUBMAT + RMM3 KI= 30.046972443330 HA= 267.498081349021 XC= -23.851270218699 LO= -561.232654499454 NL= 17.372531561550 EW= 191.561483455009 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9114 240 1 25 ---- TOTAL ENERGY FOR 9114 -TH ITER= -78.604855987059 edel = -0.778168D-07 : SOLVER = SUBMAT + RMM3 KI= 30.046994441012 HA= 267.500691681145 XC= -23.851276241866 LO= -561.235270701872 NL= 17.372521379514 EW= 191.561483455009 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9115 240 1 26 ---- TOTAL ENERGY FOR 9115 -TH ITER= -78.604856058992 edel = -0.719333D-07 : SOLVER = SUBMAT + RMM3 KI= 30.046897935153 HA= 267.498415811825 XC= -23.851238748146 LO= -561.232863722987 NL= 17.372449210154 EW= 191.561483455009 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9116 240 1 27 ---- TOTAL ENERGY FOR 9116 -TH ITER= -78.604856104469 edel = -0.454768D-07 : SOLVER = SUBMAT + RMM3 KI= 30.046868963071 HA= 267.498616035339 XC= -23.851227994922 LO= -561.233041191816 NL= 17.372444628850 EW= 191.561483455009 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9117 240 1 28 ---- TOTAL ENERGY FOR 9117 -TH ITER= -78.604856123083 edel = -0.186141D-07 : SOLVER = SUBMAT + RMM3 KI= 30.046874514067 HA= 267.497376910093 XC= -23.851229906937 LO= -561.231830901588 NL= 17.372469806273 EW= 191.561483455009 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 9117) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 23.43 8 1 2 11 betar_dot_Psi 0.03700 21.14 10 2 3 13 m_ES_WF_in_Rspace(1) 0.03100 17.71 36 3 4 8 m_XC_cal_potential 0.02400 13.71 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.00 2 5 6 22 m_CD_softpart 0.00700 4.00 1 6 7 12 energy_eigen_values 0.00600 3.43 2 7 8 10 modified_gram_schmidt 0.00200 1.14 2 8 9 25 m_CD_mix_pulay 0.00100 0.57 1 9 Total cputime of ( 9117 )-th iteration 0.17500 / 1978.018 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9118 240 1 29 ---- TOTAL ENERGY FOR 9118 -TH ITER= -78.604856131219 edel = -0.813584D-08 : SOLVER = SUBMAT + RMM3 KI= 30.046857206195 HA= 267.496668534938 XC= -23.851222592490 LO= -561.231106337256 NL= 17.372463602385 EW= 191.561483455009 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 9118) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.00 8 1 2 11 betar_dot_Psi 0.03100 19.37 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 18.13 36 3 4 8 m_XC_cal_potential 0.02300 14.37 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.12 2 5 6 22 m_CD_softpart 0.00700 4.38 1 6 7 12 energy_eigen_values 0.00600 3.75 2 7 8 10 modified_gram_schmidt 0.00200 1.25 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 10 25 m_CD_mix_pulay 0.00100 0.62 1 10 Total cputime of ( 9118 )-th iteration 0.16000 / 1978.178 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9119 240 1 30 ---- TOTAL ENERGY FOR 9119 -TH ITER= -78.604856135419 edel = -0.420010D-08 : SOLVER = SUBMAT + RMM3 KI= 30.046855555252 HA= 267.496571010377 XC= -23.851221991590 LO= -561.231004832342 NL= 17.372460667876 EW= 191.561483455009 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9120 240 1 31 ---- TOTAL ENERGY FOR 9120 -TH ITER= -78.604856138056 edel = -0.263695D-08 : SOLVER = SUBMAT + RMM3 KI= 30.046854909253 HA= 267.496359536411 XC= -23.851221572353 LO= -561.230795459283 NL= 17.372462992908 EW= 191.561483455009 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9121 240 1 32 ---- TOTAL ENERGY FOR 9121 -TH ITER= -78.604856146278 edel = -0.822178D-08 : SOLVER = SUBMAT + RMM3 KI= 30.046852375015 HA= 267.496328163778 XC= -23.851220668633 LO= -561.230762437325 NL= 17.372462965878 EW= 191.561483455009 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9122 240 1 33 ---- TOTAL ENERGY FOR 9122 -TH ITER= -78.604856154367 edel = -0.808939D-08 : SOLVER = SUBMAT + RMM3 KI= 30.046850622796 HA= 267.496368108977 XC= -23.851219923880 LO= -561.230800838269 NL= 17.372462420999 EW= 191.561483455009 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9123 240 1 34 ---- TOTAL ENERGY FOR 9123 -TH ITER= -78.604856154843 edel = -0.476334D-09 : SOLVER = SUBMAT + RMM3 KI= 30.046851297913 HA= 267.496479507816 XC= -23.851220268314 LO= -561.230913599970 NL= 17.372463452702 EW= 191.561483455009 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.4763D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.999847468048D-03 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 9123 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.327399 5.376919 12.043058 -0.000019 0.000000 0.001000 0.001000 !forc 2 11 9.921969 1.792306 32.999574 0.000019 0.000000 -0.001000 0.001000 !forc 3 2 8.446134 5.376919 10.621933 -0.000013 0.000000 0.000849 0.000849 !forc 4 12 5.803235 1.792306 34.420700 0.000013 0.000000 -0.000849 0.000849 !forc 5 3 3.831269 1.792306 9.295759 -0.000019 0.000000 0.000791 0.000791 !forc 6 13 10.418100 5.376919 35.746874 0.000019 0.000000 -0.000791 0.000791 !forc 7 4 10.525117 1.792306 9.124477 -0.000034 0.000000 0.000741 0.000742 !forc 8 14 3.724252 5.376919 35.918155 0.000034 0.000000 -0.000741 0.000742 !forc 9 5 0.064720 1.792306 6.858952 -0.000016 0.000000 0.000558 0.000559 !forc 10 15 -0.125383 5.376919 38.201248 0.000016 0.000000 -0.000558 0.000559 STRESS TENSOR KI 0.0042921415 -0.0000000000 0.0000093190 -0.0000000000 0.0043316504 0.0000000000 0.0000093190 0.0000000000 0.0043756201 STRESS TENSOR G1 -0.0004269137 0.0000000000 -0.0000045678 0.0000000000 -0.0004252454 0.0000000000 -0.0000045678 0.0000000000 -0.0004370720 STRESS TENSOR G2 0.0003025601 -0.0000000000 0.0000030280 -0.0000000000 0.0003024791 -0.0000000000 0.0000030280 -0.0000000000 0.0003086679 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014563081 0.0000000000 -0.0000000000 0.0000000000 -0.0014563081 0.0000000000 -0.0000000000 0.0000000000 -0.0014563081 STRESS TENSOR XC -0.0015806618 0.0000000000 -0.0000015398 0.0000000000 -0.0015790744 0.0000000000 -0.0000015398 0.0000000000 -0.0015847123 STRESS TENSOR LO -0.1168469414 0.0000000000 0.0010016549 0.0000000000 -0.1188959174 0.0000000000 0.0010016549 0.0000000000 0.1124013158 STRESS TENSOR HA 0.0563040900 -0.0000000000 -0.0003159212 -0.0000000000 0.0571566004 -0.0000000000 -0.0003159212 -0.0000000000 -0.0555961763 STRESS TENSOR NL 0.0052688429 -0.0000000000 -0.0000539018 -0.0000000000 0.0052761562 0.0000000000 -0.0000539018 0.0000000000 0.0052387727 STRESS TENSOR EW 0.0525514189 -0.0000000000 -0.0006400057 -0.0000000000 0.0537232175 -0.0000000000 -0.0006400057 -0.0000000000 -0.0648362406 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000111098 -0.0000000000 -0.0000003946 -0.0000000000 0.0000126327 0.0000000000 -0.0000003946 0.0000000000 -0.0000014204 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000111098 -0.0000000000 -0.0000003946 -0.0000000000 0.0000126327 0.0000000000 -0.0000003946 0.0000000000 -0.0000014204 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.32739916 5.37691942 12.04305836 0.3035367 0.7500000 0.2673843 !ion 2 8.44613352 5.37691942 10.62193261 0.5912249 0.7500000 0.2359581 !ion 3 3.83126914 1.79230647 9.29575887 0.2686081 0.2500000 0.2064012 !ion 4 10.52511672 1.79230647 9.12447723 0.7363658 0.2500000 0.2027824 !ion 5 0.06471995 1.79230647 6.85895248 0.0051680 0.2500000 0.1522195 !ion 6 7.02357865 1.79230647 6.18294219 0.4913975 0.2500000 0.1374067 !ion 7 -0.00066847 5.37691942 4.19880183 0.0003483 0.7500000 0.0931822 !ion 8 7.16996007 5.37691942 3.59685466 0.5013835 0.7500000 0.0800188 !ion 9 3.39037605 5.37691942 1.30157543 0.2370459 0.7500000 0.0289777 !ion 10 10.93274168 5.37691942 1.28775890 0.7641139 0.7500000 0.0288765 !ion 11 9.92196949 1.79230647 32.99957404 0.6964633 0.2500000 0.7326157 !ion 12 5.80323512 1.79230647 34.42069978 0.4087751 0.2500000 0.7640419 !ion 13 10.41809951 5.37691942 35.74687352 0.7313919 0.7500000 0.7935988 !ion 14 3.72425192 5.37691942 35.91815517 0.2636342 0.7500000 0.7972176 !ion 15 -0.12538298 5.37691942 38.20124755 -0.0051680 0.7500000 0.8477805 !ion 16 7.22579000 5.37691942 38.85969021 0.5086025 0.7500000 0.8625933 !ion 17 -0.05999456 1.79230647 40.86139820 -0.0003483 0.2500000 0.9068178 !ion 18 7.07940857 1.79230647 41.44577773 0.4986165 0.2500000 0.9199812 !ion 19 10.85899259 1.79230647 43.74105696 0.7629541 0.2500000 0.9710223 !ion 20 3.31662697 1.79230647 43.75487349 0.2358861 0.2500000 0.9711235 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.06025147 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.009935 0.021255 0.028216 0.075531 0.086847 0.103222 ik = 2 0.034062 0.047238 0.053878 0.104007 0.105454 0.134832 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.08400 3 1 2 15 m_ES_Vnonlocal_W 0.04100 8 2 3 13 m_ES_WF_in_Rspace(1) 0.03100 36 3 4 11 betar_dot_Psi 0.03100 10 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01300 2 6 7 22 m_CD_softpart 0.01100 1 7 8 12 energy_eigen_values 0.00400 2 8 9 10 modified_gram_schmidt 0.00300 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 23 m_CD_hardpart 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303537 0.750000 0.267384 4.3274 5.3769 12.0431 1 1 1 !** 2 0.591225 0.750000 0.235958 8.4461 5.3769 10.6219 1 1 1 !** 3 0.268608 0.250000 0.206401 3.8313 1.7923 9.2958 1 1 1 !** 4 0.736366 0.250000 0.202782 10.5251 1.7923 9.1245 1 1 1 !** 5 0.005168 0.250000 0.152220 0.0647 1.7923 6.8590 1 1 1 !** 6 0.491398 0.250000 0.137407 7.0236 1.7923 6.1829 1 1 1 !** 7 0.000348 0.750000 0.093182 -0.0007 5.3769 4.1988 1 1 1 !** 8 0.501384 0.750000 0.080019 7.1700 5.3769 3.5969 1 1 1 !** 9 0.237046 0.750000 0.028978 3.3904 5.3769 1.3016 1 1 1 !** 10 0.764114 0.750000 0.028877 10.9327 5.3769 1.2878 1 1 1 !** 11 0.696463 0.250000 0.732616 9.9220 1.7923 32.9996 1 1 1 !** 12 0.408775 0.250000 0.764042 5.8032 1.7923 34.4207 1 1 1 !** 13 0.731392 0.750000 0.793599 10.4181 5.3769 35.7469 1 1 1 !** 14 0.263634 0.750000 0.797218 3.7243 5.3769 35.9182 1 1 1 !** 15 -0.005168 0.750000 0.847780 -0.1254 5.3769 38.2012 1 1 1 !** 16 0.508602 0.750000 0.862593 7.2258 5.3769 38.8597 1 1 1 !** 17 -0.000348 0.250000 0.906818 -0.0600 1.7923 40.8614 1 1 1 !** 18 0.498616 0.250000 0.919981 7.0794 1.7923 41.4458 1 1 1 !** 19 0.762954 0.250000 0.971022 10.8590 1.7923 43.7411 1 1 1 !** 20 0.235886 0.250000 0.971123 3.3166 1.7923 43.7549 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.3100316752 -0.0000000000 -0.0175676361 b_vector -0.0000000000 7.1692258874 -0.0000000000 c_vector -0.0606630286 0.0000000000 45.0602000308 -- stress tensor obtained from iteration_unit_cell 240 -- -0.0000111098 -0.0000000000 -0.0000003946 -0.0000000000 0.0000126327 0.0000000000 -0.0000003946 0.0000000000 -0.0000014204 -- current cps and pos -- 4.3273991557 5.3769194155 12.0430583593 0.3035366795 0.7500000000 0.2673843164 8.4461335222 5.3769194155 10.6219326148 0.5912249286 0.7500000000 0.2359580968 3.8312691396 1.7923064718 9.2957588699 0.2686080748 0.2500000000 0.2064011627 10.5251167226 1.7923064718 9.1244772287 0.7363658134 0.2500000000 0.2027823540 0.0647199490 1.7923064718 6.8589524833 0.0051679863 0.2500000000 0.1522195478 7.0235786513 1.7923064718 6.1829421896 0.4913975258 0.2500000000 0.1374067332 -0.0006684656 5.3769194155 4.1988018321 0.0003483045 0.7500000000 0.0931821862 7.1699600740 5.3769194155 3.5968546641 0.5013835342 0.7500000000 0.0800187923 3.3903760547 5.3769194155 1.3015754323 0.2370458714 0.7500000000 0.0289776736 10.9327416801 5.3769194155 1.2877589030 0.7641138515 0.7500000000 0.0288765380 9.9219694908 1.7923064718 32.9995740353 0.6964633205 0.2500000000 0.7326156836 5.8032351243 1.7923064718 34.4206997799 0.4087750714 0.2500000000 0.7640419032 10.4180995069 5.3769194155 35.7468735247 0.7313919252 0.7500000000 0.7935988373 3.7242519239 5.3769194155 35.9181551660 0.2636341866 0.7500000000 0.7972176460 -0.1253829776 5.3769194155 38.2012475475 -0.0051679863 0.7500000000 0.8477804522 7.2257899952 5.3769194155 38.8596902051 0.5086024742 0.7500000000 0.8625932668 -0.0599945630 1.7923064718 40.8613981987 -0.0003483045 0.2500000000 0.9068178138 7.0794085725 1.7923064718 41.4457777306 0.4986164658 0.2500000000 0.9199812077 10.8589925918 1.7923064718 43.7410569624 0.7629541286 0.2500000000 0.9710223264 3.3166269665 1.7923064718 43.7548734917 0.2358861485 0.2500000000 0.9711234620 -- max. stress : 0.0000126327 -- -- force acting on the unit cell -- a_vector -0.0001589744 -0.0000000000 -0.0000056224 b_vector 0.0000000000 0.0000905669 0.0000000000 c_vector -0.0000171086 0.0000000000 -0.0000639817 !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0004719051 0.0000000000 0.0000318046 b_vector -0.0000000000 0.0003182629 0.0000000000 c_vector 0.0000934171 0.0000000000 -0.0071351000 max: 0.0071351000 -- new lattice -- a_vector 14.3095597701 -0.0000000000 -0.0175358314 b_vector -0.0000000000 7.1695441502 -0.0000000000 c_vector -0.0605696116 0.0000000000 45.0530649308 -- new cps and pos -- 4.3272808935 5.3771581127 12.0411601994 0.3035366795 0.7500000000 0.2673843164 8.4458765627 5.3771581127 10.6202678339 0.5912249286 0.7500000000 0.2359580968 3.8311616635 1.7923860376 9.2942947200 0.2686080748 0.2500000000 0.2064011627 10.5247881712 1.7923860376 9.1230537762 0.7363658134 0.2500000000 0.2027823540 0.0647317301 1.7923860376 6.8578665460 0.0051679863 0.2500000000 0.1522195478 7.0233595944 1.7923860376 6.1819774076 0.4913975258 0.2500000000 0.1374067332 -0.0006599252 5.3771581127 4.1981369789 0.0003483045 0.7500000000 0.0931821862 7.1697309437 5.3771581127 3.5962996683 0.5013835342 0.7500000000 0.0800187923 3.3902668985 5.3771581127 1.3013762129 0.2370458714 0.7500000000 0.0289776736 10.9323837884 5.3771581127 1.2875771684 0.7641138515 0.7500000000 0.0288765380 9.9217092650 1.7923860376 32.9943689000 0.6964633205 0.2500000000 0.7326156836 5.8031135958 1.7923860376 34.4152612654 0.4087750714 0.2500000000 0.7640419032 10.4178284950 5.3771581127 35.7412343794 0.7313919252 0.7500000000 0.7935988373 3.7242019874 5.3771581127 35.9124753232 0.2636341866 0.7500000000 0.7972176460 -0.1253013416 5.3771581127 38.1951983848 -0.0051679863 0.7500000000 0.8477804522 7.2256305641 5.3771581127 38.8535516918 0.5086024742 0.7500000000 0.8625932668 -0.0599096864 1.7923860376 40.8549279519 -0.0003483045 0.2500000000 0.9068178138 7.0792592148 1.7923860376 41.4392294310 0.4986164658 0.2500000000 0.9199812077 10.8587232600 1.7923860376 43.7341528865 0.7629541286 0.2500000000 0.9710223264 3.3166063701 1.7923860376 43.7479519310 0.2358861485 0.2500000000 0.9711234620 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4391 0.0000 0.0002 14.3096 -0.0000 -0.0606 0.0000 0.8764 0.0000 -0.0000 7.1695 0.0000 0.0006 -0.0000 0.1395 -0.0175 -0.0000 45.0531 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.30957 a2= 7.16954 a3= 45.05311 a.u. a = 90.00000 b = 90.14724 g = 90.00000 deg. axis angle 19.50354 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4391 0.0000 0.0002 14.3096 -0.0000 -0.0606 0.0000 0.8764 0.0000 -0.0000 7.1695 0.0000 0.0006 -0.0000 0.1395 -0.0175 -0.0000 45.0531 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.327280894 5.377158113 12.041160199 0.000000000 2 8.445876563 5.377158113 10.620267834 0.000000000 3 3.831161664 1.792386038 9.294294720 0.000000000 4 10.524788171 1.792386038 9.123053776 0.000000000 5 0.064731730 1.792386038 6.857866546 0.000000000 6 7.023359594 1.792386038 6.181977408 0.000000000 7 -0.000659925 5.377158113 4.198136979 0.000000000 8 7.169730944 5.377158113 3.596299668 0.000000000 9 3.390266899 5.377158113 1.301376213 0.000000000 10 10.932383788 5.377158113 1.287577168 0.000000000 11 9.921709265 1.792386038 32.994368900 0.000000000 12 5.803113596 1.792386038 34.415261265 0.000000000 13 10.417828495 5.377158113 35.741234379 0.000000000 14 3.724201987 5.377158113 35.912475323 0.000000000 15 -0.125301342 5.377158113 38.195198385 0.000000000 16 7.225630564 5.377158113 38.853551692 0.000000000 17 -0.059909686 1.792386038 40.854927952 0.000000000 18 7.079259215 1.792386038 41.439229431 0.000000000 19 10.858723260 1.792386038 43.734152886 0.000000000 20 3.316606370 1.792386038 43.747951931 0.000000000 === Symmetrized internal coordinates === 1 0.303536679 0.750000000 0.267384316 2 0.591224929 0.750000000 0.235958097 3 0.268608075 0.250000000 0.206401163 4 0.736365813 0.250000000 0.202782354 5 0.005167986 0.250000000 0.152219548 6 0.491397526 0.250000000 0.137406733 7 0.000348304 0.750000000 0.093182186 8 0.501383534 0.750000000 0.080018792 9 0.237045871 0.750000000 0.028977674 10 0.764113851 0.750000000 0.028876538 11 0.696463321 0.250000000 0.732615684 12 0.408775071 0.250000000 0.764041903 13 0.731391925 0.750000000 0.793598837 14 0.263634187 0.750000000 0.797217646 15 -0.005167986 0.750000000 0.847780452 16 0.508602474 0.750000000 0.862593267 17 -0.000348304 0.250000000 0.906817814 18 0.498616466 0.250000000 0.919981208 19 0.762954129 0.250000000 0.971022326 20 0.235886149 0.250000000 0.971123462 === Lattice parameters === a ,b ,c = 14.30957051 7.16954415 45.05310565 Bohr alpha,beta,gamma = 90.00000000 90.14724255 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 3.5848 0.0000 1.0000 0.0000 0.5000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 3.5848 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 58 KNXP,KNYP,KNZP = 19 10 58 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 58 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5017 39959 39959 !pwBS kgp_reduced = 39959 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 39959 !kgp = 39959 !kgp_reduced = 39959 !|| ista_kngp, iend_kngp = 1, 1998, mp_kngp = 1998, kngp = 39959 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 777 n_rGpv = 19 10 58 mmdim = 38 20 116 !pwBS: g_list size = 38 20 116 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 211923712 217982080 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 218606720 219255488 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1097 -0.3286 0.0696 -0.2500 -0.3750 0.5000 0.5000 2 -0.1097 -0.1095 0.0696 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5019 5019 6193 !# JJT(=sum(iba)) = 9978 MEAN GRV = 3.99984726 !# pwbs kg_gamma = 0 ! iba( 1) = 4959, nbase( 4959, 1) = 6193 ! iba( 2) = 5019, nbase( 5019, 2) = 5675 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 1998, mp_kgpm = 1998, kgpm = 39959 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4959 <> !|| ik = 2 iba( 2) = 5019 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002065705168 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2065705168D-02 alf = 2.166667 aamin = 13.000000 ! kg = 39959 newldg = 13289 Ewald sum = 0.191511022006D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 14 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.85600 1 1 2 8 m_XC_cal_potential 0.09600 4 2 3 15 m_ES_Vnonlocal_W 0.04100 8 3 4 11 betar_dot_Psi 0.03700 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03600 42 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 16 evolve_WFs_in_subspace 0.01300 2 8 9 4 m_PP_local_part 0.01300 1 9 10 22 m_CD_softpart 0.01100 1 10 11 12 energy_eigen_values 0.00900 4 11 12 10 modified_gram_schmidt 0.00500 4 12 13 25 m_CD_mix_pulay 0.00100 1 13 14 23 m_CD_hardpart 0.00100 1 14 <> ---- iteration(total, unitcell, ionic, elelctronic) = 9124 241 1 1 ---- TOTAL ENERGY FOR 9124 -TH ITER= -48.820196685051 edel = 0.297847D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.325746198179 HA= 203.592550068618 XC= -21.921982268465 LO= -490.465299414490 NL= 17.137766725033 EW= 191.511022006074 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1237, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 9124) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.57 6 1 2 17 decide_correction_vector 0.05600 21.79 6 2 3 15 m_ES_Vnonlocal_W 0.04200 16.34 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04100 15.95 54 4 5 20 prepare_Hloc_phi 0.03600 14.01 6 5 6 11 betar_dot_Psi 0.03000 11.67 10 6 7 8 m_XC_cal_potential 0.02300 8.95 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.06 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00800 3.11 6 9 10 22 m_CD_softpart 0.00800 3.11 1 10 Total cputime of ( 9124 )-th iteration 0.25700 / 1980.298 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9125 241 1 2 ---- TOTAL ENERGY FOR 9125 -TH ITER= -75.967271698596 edel = -0.271471D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.774991618062 HA= 288.005858848371 XC= -24.278167414726 LO= -584.694559583893 NL= 20.714146951247 EW= 191.511022006074 PC= 0.000000000000 EN= -0.000564123731 PHYSICALLY CORRECT ENERGY = -75.966989636731 ### Warning(4202): Number of <> = 80, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9126 241 1 3 ---- TOTAL ENERGY FOR 9126 -TH ITER= -77.846538970036 edel = -0.187927D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.654485814765 HA= 282.096225201695 XC= -24.381797168297 LO= -578.377217913433 NL= 19.650743089161 EW= 191.511022006074 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9127 241 1 4 ---- TOTAL ENERGY FOR 9127 -TH ITER= -78.237321727191 edel = -0.390783D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.195601942104 HA= 280.120311345574 XC= -24.271055333013 LO= -575.698372927291 NL= 18.905171239361 EW= 191.511022006074 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9128 241 1 5 ---- TOTAL ENERGY FOR 9128 -TH ITER= -78.423668271818 edel = -0.186347D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.335370898586 HA= 277.813939723304 XC= -23.962182831645 LO= -571.767820203025 NL= 17.646002134888 EW= 191.511022006074 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 9128) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06800 24.82 6 1 2 17 decide_correction_vector 0.05500 20.07 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04700 17.15 54 3 4 15 m_ES_Vnonlocal_W 0.04000 14.60 8 4 5 20 prepare_Hloc_phi 0.04000 14.60 6 5 6 11 betar_dot_Psi 0.03000 10.95 10 6 7 8 m_XC_cal_potential 0.02500 9.12 2 7 8 16 evolve_WFs_in_subspace 0.01300 4.74 2 8 9 22 m_CD_softpart 0.01100 4.01 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.55 6 10 Total cputime of ( 9128 )-th iteration 0.27400 / 1981.347 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9129 241 1 6 ---- TOTAL ENERGY FOR 9129 -TH ITER= -78.451832717566 edel = -0.281644D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.345009077485 HA= 277.231300165777 XC= -23.963542250571 LO= -571.188884438294 NL= 17.613262721964 EW= 191.511022006074 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 9129) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.39 6 1 2 17 decide_correction_vector 0.05500 21.24 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 16.60 54 3 4 15 m_ES_Vnonlocal_W 0.04100 15.83 8 4 5 20 prepare_Hloc_phi 0.03900 15.06 6 5 6 11 betar_dot_Psi 0.03100 11.97 10 6 7 8 m_XC_cal_potential 0.02300 8.88 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.02 2 8 9 22 m_CD_softpart 0.00700 2.70 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.32 6 10 Total cputime of ( 9129 )-th iteration 0.25900 / 1981.606 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9130 241 1 7 ---- TOTAL ENERGY FOR 9130 -TH ITER= -78.529766319948 edel = -0.779336D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.302896237052 HA= 274.331932142791 XC= -23.950937113194 LO= -568.216596035733 NL= 17.491916443062 EW= 191.511022006074 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9131 241 1 8 ---- TOTAL ENERGY FOR 9131 -TH ITER= -78.547372018768 edel = -0.176057D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.222024162486 HA= 273.506145834029 XC= -23.920644623870 LO= -567.286800906408 NL= 17.420881508920 EW= 191.511022006074 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 343, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9132 241 1 9 ---- TOTAL ENERGY FOR 9132 -TH ITER= -78.580784597655 edel = -0.334126D-01 : SOLVER = SUBMAT + RMM3 KI= 30.164317648562 HA= 271.241978086586 XC= -23.896945433109 LO= -565.004750736480 NL= 17.403593830711 EW= 191.511022006074 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 910, (node 0) = 0 << CPU Time Consumption -- TOP 8 Subroutines ( 9132) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.16 8 1 2 11 betar_dot_Psi 0.03000 18.87 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 16.98 36 3 4 8 m_XC_cal_potential 0.02400 15.09 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.18 2 5 6 22 m_CD_softpart 0.00700 4.40 1 6 7 12 energy_eigen_values 0.00500 3.14 2 7 8 10 modified_gram_schmidt 0.00400 2.52 2 8 Total cputime of ( 9132 )-th iteration 0.15900 / 1982.284 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9133 241 1 10 ---- TOTAL ENERGY FOR 9133 -TH ITER= -78.590379283365 edel = -0.959469D-02 : SOLVER = SUBMAT + RMM3 KI= 30.133721023522 HA= 270.236919366116 XC= -23.885824125816 LO= -563.980474547071 NL= 17.394256993810 EW= 191.511022006074 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1586, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9134 241 1 11 ---- TOTAL ENERGY FOR 9134 -TH ITER= -78.597504055003 edel = -0.712477D-02 : SOLVER = SUBMAT + RMM3 KI= 30.128311041141 HA= 269.495491357955 XC= -23.884191191133 LO= -563.260125347994 NL= 17.411988078953 EW= 191.511022006074 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2942, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9135 241 1 12 ---- TOTAL ENERGY FOR 9135 -TH ITER= -78.601227774788 edel = -0.372372D-02 : SOLVER = SUBMAT + RMM3 KI= 30.115662845092 HA= 268.685798313269 XC= -23.878980757906 LO= -562.443675134464 NL= 17.408944953146 EW= 191.511022006074 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3321, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9136 241 1 13 ---- TOTAL ENERGY FOR 9136 -TH ITER= -78.602755291906 edel = -0.152752D-02 : SOLVER = SUBMAT + RMM3 KI= 30.091165410083 HA= 268.480369216018 XC= -23.867234365540 LO= -562.212512747783 NL= 17.394435189241 EW= 191.511022006074 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3845, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9137 241 1 14 ---- TOTAL ENERGY FOR 9137 -TH ITER= -78.603963059339 edel = -0.120777D-02 : SOLVER = SUBMAT + RMM3 KI= 30.071176811962 HA= 268.090084468851 XC= -23.859670772833 LO= -561.794797596336 NL= 17.378222022943 EW= 191.511022006074 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2405, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9138 241 1 15 ---- TOTAL ENERGY FOR 9138 -TH ITER= -78.604622915556 edel = -0.659856D-03 : SOLVER = SUBMAT + RMM3 KI= 30.059514159827 HA= 267.704544311371 XC= -23.856135711194 LO= -561.398972054081 NL= 17.375404372447 EW= 191.511022006074 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1939, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9139 241 1 16 ---- TOTAL ENERGY FOR 9139 -TH ITER= -78.604741997688 edel = -0.119082D-03 : SOLVER = SUBMAT + RMM3 KI= 30.049525413128 HA= 267.480447589552 XC= -23.852331170494 LO= -561.165580205782 NL= 17.372174369835 EW= 191.511022006074 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9140 241 1 17 ---- TOTAL ENERGY FOR 9140 -TH ITER= -78.604781134192 edel = -0.391365D-04 : SOLVER = SUBMAT + RMM3 KI= 30.052840849469 HA= 267.578458497519 XC= -23.853625187352 LO= -561.268397677320 NL= 17.374920377418 EW= 191.511022006074 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9141 241 1 18 ---- TOTAL ENERGY FOR 9141 -TH ITER= -78.604813138426 edel = -0.320042D-04 : SOLVER = SUBMAT + RMM3 KI= 30.049939145534 HA= 267.485183192861 XC= -23.852576570837 LO= -561.171613756053 NL= 17.373232843995 EW= 191.511022006074 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9142 241 1 19 ---- TOTAL ENERGY FOR 9142 -TH ITER= -78.604820576488 edel = -0.743806D-05 : SOLVER = SUBMAT + RMM3 KI= 30.049448546511 HA= 267.470494502463 XC= -23.852318114995 LO= -561.157104474669 NL= 17.373636958127 EW= 191.511022006074 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9143 241 1 20 ---- TOTAL ENERGY FOR 9143 -TH ITER= -78.604822507640 edel = -0.193115D-05 : SOLVER = SUBMAT + RMM3 KI= 30.048311727558 HA= 267.437618031572 XC= -23.851817490286 LO= -561.122859499347 NL= 17.372902716790 EW= 191.511022006074 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9144 241 1 21 ---- TOTAL ENERGY FOR 9144 -TH ITER= -78.604823998366 edel = -0.149073D-05 : SOLVER = SUBMAT + RMM3 KI= 30.048417255761 HA= 267.433800836915 XC= -23.851891852967 LO= -561.119119100991 NL= 17.372946856841 EW= 191.511022006074 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9145 241 1 22 ---- TOTAL ENERGY FOR 9145 -TH ITER= -78.604824456286 edel = -0.457920D-06 : SOLVER = SUBMAT + RMM3 KI= 30.048442138200 HA= 267.433528091844 XC= -23.851905823564 LO= -561.118911061089 NL= 17.373000192249 EW= 191.511022006074 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9146 241 1 23 ---- TOTAL ENERGY FOR 9146 -TH ITER= -78.604825103056 edel = -0.646770D-06 : SOLVER = SUBMAT + RMM3 KI= 30.048502055049 HA= 267.440782018146 XC= -23.851925062632 LO= -561.126259019880 NL= 17.373052900188 EW= 191.511022006074 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9147 241 1 24 ---- TOTAL ENERGY FOR 9147 -TH ITER= -78.604825390413 edel = -0.287357D-06 : SOLVER = SUBMAT + RMM3 KI= 30.048622116945 HA= 267.449377346694 XC= -23.851969961275 LO= -561.134997406825 NL= 17.373120507975 EW= 191.511022006074 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9148 241 1 25 ---- TOTAL ENERGY FOR 9148 -TH ITER= -78.604825464168 edel = -0.737555D-07 : SOLVER = SUBMAT + RMM3 KI= 30.048548466930 HA= 267.447922671296 XC= -23.851941517513 LO= -561.133463369403 NL= 17.373086278448 EW= 191.511022006074 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9149 241 1 26 ---- TOTAL ENERGY FOR 9149 -TH ITER= -78.604825508870 edel = -0.447015D-07 : SOLVER = SUBMAT + RMM3 KI= 30.048493324417 HA= 267.448551064375 XC= -23.851920813679 LO= -561.134018882138 NL= 17.373047792082 EW= 191.511022006074 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9150 241 1 27 ---- TOTAL ENERGY FOR 9150 -TH ITER= -78.604825539596 edel = -0.307260D-07 : SOLVER = SUBMAT + RMM3 KI= 30.048453885759 HA= 267.448013293122 XC= -23.851905414547 LO= -561.133450222589 NL= 17.373040912585 EW= 191.511022006074 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9151 241 1 28 ---- TOTAL ENERGY FOR 9151 -TH ITER= -78.604825549880 edel = -0.102846D-07 : SOLVER = SUBMAT + RMM3 KI= 30.048456085891 HA= 267.447558026741 XC= -23.851906362982 LO= -561.133004684846 NL= 17.373049379242 EW= 191.511022006074 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9152 241 1 29 ---- TOTAL ENERGY FOR 9152 -TH ITER= -78.604825561395 edel = -0.115153D-07 : SOLVER = SUBMAT + RMM3 KI= 30.048450826425 HA= 267.447485061043 XC= -23.851903979763 LO= -561.132924921497 NL= 17.373045446324 EW= 191.511022006074 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9153 241 1 30 ---- TOTAL ENERGY FOR 9153 -TH ITER= -78.604825564301 edel = -0.290535D-08 : SOLVER = SUBMAT + RMM3 KI= 30.048458742149 HA= 267.447780682986 XC= -23.851906885276 LO= -561.133228939419 NL= 17.373048829186 EW= 191.511022006074 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9154 241 1 31 ---- TOTAL ENERGY FOR 9154 -TH ITER= -78.604825565502 edel = -0.120141D-08 : SOLVER = SUBMAT + RMM3 KI= 30.048455247217 HA= 267.447665145956 XC= -23.851905568340 LO= -561.133111467251 NL= 17.373049070842 EW= 191.511022006074 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1201D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 9154 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.327281 5.377158 12.041160 -0.000025 0.000000 0.001024 0.001024 !forc 2 11 9.921709 1.792386 32.994369 0.000025 0.000000 -0.001024 0.001024 !forc 3 2 8.445877 5.377158 10.620268 0.000004 0.000000 0.000865 0.000865 !forc 4 12 5.803114 1.792386 34.415261 -0.000004 0.000000 -0.000865 0.000865 !forc 5 3 3.831162 1.792386 9.294295 -0.000034 0.000000 0.000816 0.000817 !forc 6 13 10.417828 5.377158 35.741234 0.000034 0.000000 -0.000816 0.000817 !forc 7 4 10.524788 1.792386 9.123054 -0.000034 0.000000 0.000779 0.000779 !forc 8 14 3.724202 5.377158 35.912475 0.000034 0.000000 -0.000779 0.000779 !forc 9 5 0.064732 1.792386 6.857867 -0.000016 0.000000 0.000556 0.000556 !forc 10 15 -0.125301 5.377158 38.195198 0.000016 0.000000 -0.000556 0.000556 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 39959 newldg = 13289 Ewald sum = 0.191306718446D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 9154) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 19.61 8 1 2 11 betar_dot_Psi 0.03600 17.65 12 2 3 13 m_ES_WF_in_Rspace(1) 0.03500 17.16 42 3 4 8 m_XC_cal_potential 0.03500 17.16 3 4 5 26 m_Force_term_drv_of_flmt 0.01600 7.84 1 5 6 16 evolve_WFs_in_subspace 0.01300 6.37 2 6 7 12 energy_eigen_values 0.01200 5.88 4 7 8 22 m_CD_softpart 0.00700 3.43 1 8 9 10 modified_gram_schmidt 0.00400 1.96 4 9 10 25 m_CD_mix_pulay 0.00200 0.98 1 10 Total cputime of ( 9154 )-th iteration 0.20400 / 1985.831 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9155 241 2 1 ---- TOTAL ENERGY FOR 9155 -TH ITER= -78.604851739585 edel = -0.261741D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.044943971915 HA= 267.245427470839 XC= -23.850455737504 LO= -560.723366835275 NL= 17.371880944064 EW= 191.306718446375 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 9155) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.31 6 1 2 17 decide_correction_vector 0.05500 21.15 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 16.92 54 3 4 15 m_ES_Vnonlocal_W 0.04100 15.77 8 4 5 20 prepare_Hloc_phi 0.04000 15.38 6 5 6 11 betar_dot_Psi 0.03000 11.54 10 6 7 8 m_XC_cal_potential 0.02200 8.46 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.00 2 8 9 22 m_CD_softpart 0.00800 3.08 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.69 6 10 Total cputime of ( 9155 )-th iteration 0.26000 / 1986.090 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9156 241 2 2 ---- TOTAL ENERGY FOR 9156 -TH ITER= -78.604851802461 edel = -0.628766D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.044833025065 HA= 267.235849125258 XC= -23.850420293892 LO= -560.713856925403 NL= 17.372024820136 EW= 191.306718446375 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 9156) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05600 20.90 6 1 2 17 decide_correction_vector 0.05500 20.52 6 2 3 15 m_ES_Vnonlocal_W 0.04300 16.04 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04200 15.67 54 4 5 20 prepare_Hloc_phi 0.04000 14.93 6 5 6 8 m_XC_cal_potential 0.03400 12.69 2 6 7 11 betar_dot_Psi 0.03100 11.57 10 7 8 16 evolve_WFs_in_subspace 0.01300 4.85 2 8 9 22 m_CD_softpart 0.00800 2.99 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.24 6 10 Total cputime of ( 9156 )-th iteration 0.26800 / 1986.358 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9157 241 2 3 ---- TOTAL ENERGY FOR 9157 -TH ITER= -78.604851905956 edel = -0.103495D-06 : SOLVER = SUBMAT + RMM3 KI= 30.044888474956 HA= 267.237970913194 XC= -23.850444506473 LO= -560.716057032628 NL= 17.372071798620 EW= 191.306718446375 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 8 Subroutines ( 9157) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.47 8 1 2 11 betar_dot_Psi 0.03000 18.63 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 17.39 36 3 4 8 m_XC_cal_potential 0.02300 14.29 2 4 5 16 evolve_WFs_in_subspace 0.01600 9.94 2 5 6 22 m_CD_softpart 0.00700 4.35 1 6 7 12 energy_eigen_values 0.00500 3.11 2 7 8 10 modified_gram_schmidt 0.00200 1.24 2 8 Total cputime of ( 9157 )-th iteration 0.16100 / 1986.520 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9158 241 2 4 ---- TOTAL ENERGY FOR 9158 -TH ITER= -78.604851985428 edel = -0.794714D-07 : SOLVER = SUBMAT + RMM3 KI= 30.044943313857 HA= 267.240742813506 XC= -23.850463982125 LO= -560.718891283267 NL= 17.372098706226 EW= 191.306718446375 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9159 241 2 5 ---- TOTAL ENERGY FOR 9159 -TH ITER= -78.604852042114 edel = -0.566864D-07 : SOLVER = SUBMAT + RMM3 KI= 30.045028172313 HA= 267.245909162852 XC= -23.850495497970 LO= -560.724169373930 NL= 17.372157048246 EW= 191.306718446375 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9160 241 2 6 ---- TOTAL ENERGY FOR 9160 -TH ITER= -78.604852044431 edel = -0.231637D-08 : SOLVER = SUBMAT + RMM3 KI= 30.045027086798 HA= 267.245884837958 XC= -23.850494117784 LO= -560.724146515055 NL= 17.372158217278 EW= 191.306718446375 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9161 241 2 7 ---- TOTAL ENERGY FOR 9161 -TH ITER= -78.604852044726 edel = -0.295245D-09 : SOLVER = SUBMAT + RMM3 KI= 30.045032224152 HA= 267.246028259210 XC= -23.850495367341 LO= -560.724299621387 NL= 17.372164014266 EW= 191.306718446375 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.2952D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.967403780035D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 9161 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.327193 5.377158 12.044743 -0.000018 0.000000 0.000967 0.000967 !forc 2 11 9.921798 1.792386 32.990786 0.000018 0.000000 -0.000967 0.000967 !forc 3 2 8.445889 5.377158 10.623294 -0.000017 0.000000 0.000840 0.000840 !forc 4 12 5.803101 1.792386 34.412235 0.000017 0.000000 -0.000840 0.000840 !forc 5 3 3.831044 1.792386 9.297151 -0.000001 0.000000 0.000771 0.000771 !forc 6 13 10.417946 5.377158 35.738378 0.000001 0.000000 -0.000771 0.000771 !forc 7 4 10.524670 1.792386 9.125779 -0.000036 0.000000 0.000714 0.000715 !forc 8 14 3.724320 5.377158 35.909750 0.000036 0.000000 -0.000714 0.000715 !forc 9 5 0.064677 1.792386 6.859813 -0.000019 0.000000 0.000555 0.000555 !forc 10 15 -0.125246 5.377158 38.193252 0.000019 0.000000 -0.000555 0.000555 STRESS TENSOR KI 0.0042927315 0.0000000000 0.0000093153 0.0000000000 0.0043319794 0.0000000000 0.0000093153 0.0000000000 0.0043758242 STRESS TENSOR G1 -0.0004269914 0.0000000000 -0.0000045701 0.0000000000 -0.0004253213 0.0000000000 -0.0000045701 0.0000000000 -0.0004371359 STRESS TENSOR G2 0.0003026135 0.0000000000 0.0000030295 0.0000000000 0.0003025315 -0.0000000000 0.0000030295 -0.0000000000 0.0003087117 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014564696 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014564696 0.0000000000 -0.0000000000 0.0000000000 -0.0014564696 STRESS TENSOR XC -0.0015808474 0.0000000000 -0.0000015406 0.0000000000 -0.0015792593 0.0000000000 -0.0000015406 0.0000000000 -0.0015848937 STRESS TENSOR LO -0.1167541320 0.0000000000 0.0010010586 0.0000000000 -0.1188030180 0.0000000000 0.0010010586 0.0000000000 0.1123071242 STRESS TENSOR HA 0.0562582853 0.0000000000 -0.0003156081 0.0000000000 0.0571106498 -0.0000000000 -0.0003156081 -0.0000000000 -0.0555499792 STRESS TENSOR NL 0.0052693945 0.0000000000 -0.0000538719 0.0000000000 0.0052767491 0.0000000000 -0.0000538719 0.0000000000 0.0052393787 STRESS TENSOR EW 0.0525033693 0.0000000000 -0.0006397325 0.0000000000 0.0536752799 -0.0000000000 -0.0006397325 -0.0000000000 -0.0647892826 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000111989 0.0000000000 -0.0000003792 0.0000000000 0.0000123808 0.0000000000 -0.0000003792 0.0000000000 -0.0000018285 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000111989 0.0000000000 -0.0000003792 0.0000000000 0.0000123808 0.0000000000 -0.0000003792 0.0000000000 -0.0000018285 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.32719265 5.37715811 12.04474335 0.3035308 0.7500000 0.2674638 !ion 2 8.44588910 5.37715811 10.62329396 0.5912261 0.7500000 0.2360253 !ion 3 3.83104381 1.79238604 9.29715133 0.2686001 0.2500000 0.2064646 !ion 4 10.52467041 1.79238604 9.12577923 0.7363578 0.2500000 0.2028428 !ion 5 0.06467678 1.79238604 6.85981312 0.0051643 0.2500000 0.1522628 !ion 6 7.02328553 1.79238604 6.18363727 0.4913925 0.2500000 0.1374436 !ion 7 -0.00069085 5.37715811 4.19949644 0.0003463 0.7500000 0.0932124 !ion 8 7.16968251 5.37715811 3.59736971 0.5013802 0.7500000 0.0800425 !ion 9 3.39021545 5.37715811 1.30166074 0.2370423 0.7500000 0.0289840 !ion 10 10.93241624 5.37715811 1.28783399 0.7641161 0.7500000 0.0288822 !ion 11 9.92179751 1.79238604 32.99078575 0.6964692 0.2500000 0.7325362 !ion 12 5.80310106 1.79238604 34.41223514 0.4087739 0.2500000 0.7639747 !ion 13 10.41794635 5.37715811 35.73837777 0.7313999 0.7500000 0.7935354 !ion 14 3.72431974 5.37715811 35.90974987 0.2636422 0.7500000 0.7971572 !ion 15 -0.12524639 5.37715811 38.19325181 -0.0051643 0.7500000 0.8477372 !ion 16 7.22570463 5.37715811 38.85189183 0.5086075 0.7500000 0.8625564 !ion 17 -0.05987876 1.79238604 40.85356849 -0.0003463 0.2500000 0.9067876 !ion 18 7.07930765 1.79238604 41.43815939 0.4986198 0.2500000 0.9199575 !ion 19 10.85877470 1.79238604 43.73386836 0.7629577 0.2500000 0.9710160 !ion 20 3.31657392 1.79238604 43.74769511 0.2358839 0.2500000 0.9711178 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05785073 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.009986 0.021285 0.028245 0.075570 0.086881 0.103256 ik = 2 0.034100 0.047262 0.053905 0.104033 0.105486 0.134825 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07400 3 1 2 15 m_ES_Vnonlocal_W 0.04100 8 2 3 13 m_ES_WF_in_Rspace(1) 0.03000 36 3 4 11 betar_dot_Psi 0.02900 10 4 5 26 m_Force_term_drv_of_flmt 0.01500 1 5 6 16 evolve_WFs_in_subspace 0.01300 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00600 2 8 9 10 modified_gram_schmidt 0.00200 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 23 m_CD_hardpart 0.00100 1 11 12 28 m_Force_term_Elocal_and_Epc 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303531 0.750000 0.267464 4.3272 5.3772 12.0447 1 1 1 !** 2 0.591226 0.750000 0.236025 8.4459 5.3772 10.6233 1 1 1 !** 3 0.268600 0.250000 0.206465 3.8310 1.7924 9.2972 1 1 1 !** 4 0.736358 0.250000 0.202843 10.5247 1.7924 9.1258 1 1 1 !** 5 0.005164 0.250000 0.152263 0.0647 1.7924 6.8598 1 1 1 !** 6 0.491393 0.250000 0.137444 7.0233 1.7924 6.1836 1 1 1 !** 7 0.000346 0.750000 0.093212 -0.0007 5.3772 4.1995 1 1 1 !** 8 0.501380 0.750000 0.080043 7.1697 5.3772 3.5974 1 1 1 !** 9 0.237042 0.750000 0.028984 3.3902 5.3772 1.3017 1 1 1 !** 10 0.764116 0.750000 0.028882 10.9324 5.3772 1.2878 1 1 1 !** 11 0.696469 0.250000 0.732536 9.9218 1.7924 32.9908 1 1 1 !** 12 0.408774 0.250000 0.763975 5.8031 1.7924 34.4122 1 1 1 !** 13 0.731400 0.750000 0.793535 10.4179 5.3772 35.7384 1 1 1 !** 14 0.263642 0.750000 0.797157 3.7243 5.3772 35.9097 1 1 1 !** 15 -0.005164 0.750000 0.847737 -0.1252 5.3772 38.1933 1 1 1 !** 16 0.508607 0.750000 0.862556 7.2257 5.3772 38.8519 1 1 1 !** 17 -0.000346 0.250000 0.906788 -0.0599 1.7924 40.8536 1 1 1 !** 18 0.498620 0.250000 0.919957 7.0793 1.7924 41.4382 1 1 1 !** 19 0.762958 0.250000 0.971016 10.8588 1.7924 43.7339 1 1 1 !** 20 0.235884 0.250000 0.971118 3.3166 1.7924 43.7477 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.3095597701 -0.0000000000 -0.0175358314 b_vector -0.0000000000 7.1695441502 -0.0000000000 c_vector -0.0605696116 0.0000000000 45.0530649308 -- stress tensor obtained from iteration_unit_cell 241 -- -0.0000111989 0.0000000000 -0.0000003792 0.0000000000 0.0000123808 0.0000000000 -0.0000003792 0.0000000000 -0.0000018285 -- current cps and pos -- 4.3271926498 5.3771581127 12.0447433484 0.3035308494 0.7500000000 0.2674638459 8.4458891028 5.3771581127 10.6232939629 0.5912260892 0.7500000000 0.2360252653 3.8310438098 1.7923860376 9.2971513315 0.2686001072 0.2500000000 0.2064645651 10.5246704142 1.7923860376 9.1257792309 0.7363578402 0.2500000000 0.2028428453 0.0646767752 1.7923860376 6.8598131215 0.0051643288 0.2500000000 0.1522627527 7.0232855313 1.7923860376 6.1836372699 0.4913925060 0.2500000000 0.1374435736 -0.0006908519 5.3771581127 4.1994964418 0.0003462709 0.7500000000 0.0932123601 7.1696825065 5.3771581127 3.5973697071 0.5013802498 0.7500000000 0.0800425417 3.3902154544 5.3771581127 1.3016607423 0.2370423030 0.7500000000 0.0289839876 10.9324162352 5.3771581127 1.2878339881 0.7641161431 0.7500000000 0.0288822392 9.9217975087 1.7923860376 32.9907857510 0.6964691506 0.2500000000 0.7325361541 5.8031010557 1.7923860376 34.4122351364 0.4087739108 0.2500000000 0.7639747347 10.4179463487 5.3771581127 35.7383777679 0.7313998928 0.7500000000 0.7935354349 3.7243197443 5.3771581127 35.9097498685 0.2636421598 0.7500000000 0.7971571547 -0.1252463868 5.3771581127 38.1932518093 -0.0051643288 0.7500000000 0.8477372473 7.2257046272 5.3771581127 38.8518918295 0.5086074940 0.7500000000 0.8625564264 -0.0598787597 1.7923860376 40.8535684890 -0.0003462709 0.2500000000 0.9067876399 7.0793076521 1.7923860376 41.4381593923 0.4986197502 0.2500000000 0.9199574583 10.8587747041 1.7923860376 43.7338683571 0.7629576970 0.2500000000 0.9710160124 3.3165739233 1.7923860376 43.7476951113 0.2358838569 0.2500000000 0.9711177608 -- max. stress : 0.0000123808 -- -- force acting on the unit cell -- a_vector -0.0001602447 -0.0000000000 -0.0000053944 b_vector 0.0000000000 0.0000887651 0.0000000000 c_vector -0.0000164068 0.0000000000 -0.0000823587 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0005051289 -0.0000000000 0.0000434862 b_vector -0.0000000000 0.0003485720 0.0000000000 c_vector 0.0001280964 0.0000000000 -0.0089718521 max: 0.0089718521 -- new lattice -- a_vector 14.3090546411 -0.0000000000 -0.0174923453 b_vector -0.0000000000 7.1698927223 -0.0000000000 c_vector -0.0604415152 0.0000000000 45.0440930787 -- new cps and pos -- 4.3270735887 5.3774195417 12.0423569017 0.3035308494 0.7500000000 0.2674638459 8.4456206914 5.3774195417 10.6212020893 0.5912260892 0.7500000000 0.2360252653 3.8309345795 1.7924731806 9.2953106423 0.2686001072 0.2500000000 0.2064645651 10.5243244420 1.7924731806 9.1239913763 0.7363578402 0.2500000000 0.2028428453 0.0646936709 1.7924731806 6.8584472672 0.0051643288 0.2500000000 0.1522627527 7.0230549207 1.7924731806 6.1824255153 0.4913925060 0.2500000000 0.1374435736 -0.0006790867 5.3774195417 4.1986601693 0.0003462709 0.7500000000 0.0932123601 7.1694394979 5.3774195417 3.5966733803 0.5013802498 0.7500000000 0.0800425417 3.3900994302 5.3774195417 1.3014110103 0.2370423030 0.7500000000 0.0289839876 10.9320339577 5.3774195417 1.2876080894 0.7641161431 0.7500000000 0.0288822392 9.9215395372 1.7924731806 32.9842438317 0.6964691506 0.2500000000 0.7325361541 5.8029924345 1.7924731806 34.4053986441 0.4087739108 0.2500000000 0.7639747347 10.4176785464 5.3774195417 35.7312900911 0.7313998928 0.7500000000 0.7935354349 3.7242886840 5.3774195417 35.9026093571 0.2636421598 0.7500000000 0.7971571547 -0.1251351861 5.3774195417 38.1856458115 -0.0051643288 0.7500000000 0.8477372473 7.2255582052 5.3774195417 38.8441752181 0.5086074940 0.7500000000 0.8625564264 -0.0597624286 1.7924731806 40.8454329094 -0.0003462709 0.2500000000 0.9067876399 7.0791736280 1.7924731806 41.4299273531 0.4986197502 0.2500000000 0.9199574583 10.8585136957 1.7924731806 43.7251897231 0.7629576970 0.2500000000 0.9710160124 3.3165791682 1.7924731806 43.7389926440 0.2358838569 0.2500000000 0.9711177608 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4391 0.0000 0.0002 14.3091 -0.0000 -0.0604 0.0000 0.8763 0.0000 -0.0000 7.1699 0.0000 0.0006 -0.0000 0.1395 -0.0175 -0.0000 45.0441 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.30907 a2= 7.16989 a3= 45.04413 a.u. a = 90.00000 b = 90.14692 g = 90.00000 deg. axis angle 19.50692 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4391 0.0000 0.0002 14.3091 -0.0000 -0.0604 0.0000 0.8763 0.0000 -0.0000 7.1699 0.0000 0.0006 -0.0000 0.1395 -0.0175 -0.0000 45.0441 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.327073589 5.377419542 12.042356902 0.000000000 2 8.445620691 5.377419542 10.621202089 0.000000000 3 3.830934580 1.792473181 9.295310642 0.000000000 4 10.524324442 1.792473181 9.123991376 0.000000000 5 0.064693671 1.792473181 6.858447267 0.000000000 6 7.023054921 1.792473181 6.182425515 0.000000000 7 -0.000679087 5.377419542 4.198660169 0.000000000 8 7.169439498 5.377419542 3.596673380 0.000000000 9 3.390099430 5.377419542 1.301411010 0.000000000 10 10.932033958 5.377419542 1.287608089 0.000000000 11 9.921539537 1.792473181 32.984243832 0.000000000 12 5.802992435 1.792473181 34.405398644 0.000000000 13 10.417678546 5.377419542 35.731290091 0.000000000 14 3.724288684 5.377419542 35.902609357 0.000000000 15 -0.125135186 5.377419542 38.185645811 0.000000000 16 7.225558205 5.377419542 38.844175218 0.000000000 17 -0.059762429 1.792473181 40.845432909 0.000000000 18 7.079173628 1.792473181 41.429927353 0.000000000 19 10.858513696 1.792473181 43.725189723 0.000000000 20 3.316579168 1.792473181 43.738992644 0.000000000 === Symmetrized internal coordinates === 1 0.303530849 0.750000000 0.267463846 2 0.591226089 0.750000000 0.236025265 3 0.268600107 0.250000000 0.206464565 4 0.736357840 0.250000000 0.202842845 5 0.005164329 0.250000000 0.152262753 6 0.491392506 0.250000000 0.137443574 7 0.000346271 0.750000000 0.093212360 8 0.501380250 0.750000000 0.080042542 9 0.237042303 0.750000000 0.028983988 10 0.764116143 0.750000000 0.028882239 11 0.696469151 0.250000000 0.732536154 12 0.408773911 0.250000000 0.763974735 13 0.731399893 0.750000000 0.793535435 14 0.263642160 0.750000000 0.797157155 15 -0.005164329 0.750000000 0.847737247 16 0.508607494 0.750000000 0.862556426 17 -0.000346271 0.250000000 0.906787640 18 0.498619750 0.250000000 0.919957458 19 0.762957697 0.250000000 0.971016012 20 0.235883857 0.250000000 0.971117761 === Lattice parameters === a ,b ,c = 14.30906533 7.16989272 45.04413363 Bohr alpha,beta,gamma = 90.00000000 90.14692331 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 3.5849 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 3.5849 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 58 KNXP,KNYP,KNZP = 19 10 58 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 58 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5017 39949 39949 !pwBS kgp_reduced = 39949 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 39949 !kgp = 39949 !kgp_reduced = 39949 !|| ista_kngp, iend_kngp = 1, 1998, mp_kngp = 1998, kngp = 39949 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 777 n_rGpv = 19 10 58 mmdim = 38 20 116 !pwBS: g_list size = 38 20 116 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 186480960 193872576 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 217978432 50724416 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1097 -0.3286 0.0696 -0.2500 -0.3750 0.5000 0.5000 2 -0.1097 -0.1095 0.0696 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5017 5017 6193 !# JJT(=sum(iba)) = 9975 MEAN GRV = 3.99936203 !# pwbs kg_gamma = 0 ! iba( 1) = 4958, nbase( 4958, 1) = 6193 ! iba( 2) = 5017, nbase( 5017, 2) = 5679 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 1998, mp_kgpm = 1998, kgpm = 39949 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4958 <> !|| ik = 2 iba( 2) = 5017 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002066089086 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2066089086D-02 alf = 2.166667 aamin = 13.000000 ! kg = 39949 newldg = 13289 Ewald sum = 0.191243604987D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.84300 1 1 2 8 m_XC_cal_potential 0.08600 4 2 3 15 m_ES_Vnonlocal_W 0.04100 8 3 4 13 m_ES_WF_in_Rspace(1) 0.03500 42 4 5 11 betar_dot_Psi 0.03500 12 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01500 1 7 8 16 evolve_WFs_in_subspace 0.01300 2 8 9 4 m_PP_local_part 0.01300 1 9 10 12 energy_eigen_values 0.01200 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00500 4 12 13 25 m_CD_mix_pulay 0.00100 1 13 14 23 m_CD_hardpart 0.00100 1 14 15 28 m_Force_term_Elocal_and_Epc 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 9162 242 1 1 ---- TOTAL ENERGY FOR 9162 -TH ITER= -49.348007100121 edel = 0.292568D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.087109349092 HA= 205.031640443760 XC= -21.967487004241 LO= -492.340399205402 NL= 17.598074064202 EW= 191.243604986907 PC= 0.000000000000 EN= -0.000549734438 PHYSICALLY CORRECT ENERGY = -49.347732232901 ### Warning(4202): Number of <> = 1074, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 9162) >> no id subroutine name time(sec) r(%) count no(2) 1 17 decide_correction_vector 0.05600 21.71 6 1 2 21 evolve_WFs_in_subspace 0.05600 21.71 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 16.67 54 3 4 15 m_ES_Vnonlocal_W 0.04200 16.28 8 4 5 20 prepare_Hloc_phi 0.03800 14.73 6 5 6 11 betar_dot_Psi 0.03100 12.02 10 6 7 8 m_XC_cal_potential 0.02400 9.30 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.04 2 8 9 22 m_CD_softpart 0.00800 3.10 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.71 6 10 Total cputime of ( 9162 )-th iteration 0.25800 / 1988.460 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9163 242 1 2 ---- TOTAL ENERGY FOR 9163 -TH ITER= -75.919868303733 edel = -0.265719D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.731629268409 HA= 287.708339077726 XC= -24.240796842646 LO= -584.056801166683 NL= 20.694613514445 EW= 191.243604986907 PC= 0.000000000000 EN= -0.000457141892 PHYSICALLY CORRECT ENERGY = -75.919639732788 ### Warning(4202): Number of <> = 141, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9164 242 1 3 ---- TOTAL ENERGY FOR 9164 -TH ITER= -77.736293813599 edel = -0.181643D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.700949560325 HA= 284.178593921903 XC= -24.388333011422 LO= -580.098459376535 NL= 19.627350105223 EW= 191.243604986907 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9165 242 1 4 ---- TOTAL ENERGY FOR 9165 -TH ITER= -78.200685938803 edel = -0.464392D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.239150003091 HA= 280.692702738324 XC= -24.283095011021 LO= -575.996291682651 NL= 18.903243026547 EW= 191.243604986907 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9166 242 1 5 ---- TOTAL ENERGY FOR 9166 -TH ITER= -78.449085714494 edel = -0.248400D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.338837566084 HA= 276.758697203780 XC= -23.964047327612 LO= -570.469347701143 NL= 17.643169557491 EW= 191.243604986907 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9167 242 1 6 ---- TOTAL ENERGY FOR 9167 -TH ITER= -78.474393765112 edel = -0.253081D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.331979109866 HA= 276.196410564028 XC= -23.959912943984 LO= -569.887336198845 NL= 17.600860716916 EW= 191.243604986907 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9168 242 1 7 ---- TOTAL ENERGY FOR 9168 -TH ITER= -78.510254827358 edel = -0.358611D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.319123585946 HA= 274.913626012702 XC= -23.954567446395 LO= -568.524158594452 NL= 17.492116627934 EW= 191.243604986907 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9169 242 1 8 ---- TOTAL ENERGY FOR 9169 -TH ITER= -78.528049538880 edel = -0.177947D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.270283262966 HA= 274.186513070247 XC= -23.936873362404 LO= -567.739399164663 NL= 17.447821668068 EW= 191.243604986907 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 357, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9170 242 1 9 ---- TOTAL ENERGY FOR 9170 -TH ITER= -78.579204311457 edel = -0.511548D-01 : SOLVER = SUBMAT + RMM3 KI= 30.175957922408 HA= 270.995741789357 XC= -23.902252395877 LO= -564.514089400566 NL= 17.421832786313 EW= 191.243604986907 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1041, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 9170) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.95 8 1 2 11 betar_dot_Psi 0.03000 18.99 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 18.35 36 3 4 8 m_XC_cal_potential 0.02300 14.56 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.23 2 5 6 22 m_CD_softpart 0.00700 4.43 1 6 7 12 energy_eigen_values 0.00600 3.80 2 7 8 10 modified_gram_schmidt 0.00200 1.27 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 9170 )-th iteration 0.15800 / 1990.426 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9171 242 1 10 ---- TOTAL ENERGY FOR 9171 -TH ITER= -78.590648749433 edel = -0.114444D-01 : SOLVER = SUBMAT + RMM3 KI= 30.128495167915 HA= 269.606061916602 XC= -23.885145655766 LO= -563.087807584922 NL= 17.404142419831 EW= 191.243604986907 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9172 242 1 11 ---- TOTAL ENERGY FOR 9172 -TH ITER= -78.588574193895 edel = 0.207456D-02 : SOLVER = SUBMAT + RMM3 KI= 30.151450124640 HA= 270.378024677708 XC= -23.892513800353 LO= -563.887393183094 NL= 17.418253000297 EW= 191.243604986907 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1861, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9173 242 1 12 ---- TOTAL ENERGY FOR 9173 -TH ITER= -78.591778675617 edel = -0.320448D-02 : SOLVER = SUBMAT + RMM3 KI= 30.144565106318 HA= 269.854642758024 XC= -23.888846800139 LO= -563.362678470222 NL= 17.416933743495 EW= 191.243604986907 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3034, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9174 242 1 13 ---- TOTAL ENERGY FOR 9174 -TH ITER= -78.600746262612 edel = -0.896759D-02 : SOLVER = SUBMAT + RMM3 KI= 30.112056528248 HA= 268.639886030586 XC= -23.876288587387 LO= -562.126753789991 NL= 17.406748569025 EW= 191.243604986907 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4033, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9175 242 1 14 ---- TOTAL ENERGY FOR 9175 -TH ITER= -78.603864583403 edel = -0.311832D-02 : SOLVER = SUBMAT + RMM3 KI= 30.084138210739 HA= 267.585910065072 XC= -23.864352153962 LO= -561.045841416744 NL= 17.392675724584 EW= 191.243604986907 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3365, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9176 242 1 15 ---- TOTAL ENERGY FOR 9176 -TH ITER= -78.604207589809 edel = -0.343006D-03 : SOLVER = SUBMAT + RMM3 KI= 30.042286752838 HA= 266.759901449792 XC= -23.848934248634 LO= -560.165784504639 NL= 17.364717973928 EW= 191.243604986907 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2312, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 9176) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03900 23.64 8 1 2 11 betar_dot_Psi 0.03100 18.79 10 2 3 13 m_ES_WF_in_Rspace(1) 0.03000 18.18 36 3 4 8 m_XC_cal_potential 0.02800 16.97 2 4 5 16 evolve_WFs_in_subspace 0.01300 7.88 2 5 6 22 m_CD_softpart 0.00700 4.24 1 6 7 12 energy_eigen_values 0.00500 3.03 2 7 8 10 modified_gram_schmidt 0.00200 1.21 2 8 9 25 m_CD_mix_pulay 0.00100 0.61 1 9 Total cputime of ( 9176 )-th iteration 0.16500 / 1991.385 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9177 242 1 16 ---- TOTAL ENERGY FOR 9177 -TH ITER= -78.604091321560 edel = 0.116268D-03 : SOLVER = SUBMAT + RMM3 KI= 30.037814852045 HA= 266.706148578184 XC= -23.847872382035 LO= -560.111834307554 NL= 17.368046950893 EW= 191.243604986907 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9178 242 1 17 ---- TOTAL ENERGY FOR 9178 -TH ITER= -78.604778846404 edel = -0.687525D-03 : SOLVER = SUBMAT + RMM3 KI= 30.046456813234 HA= 267.120121778779 XC= -23.851370026370 LO= -560.535030276953 NL= 17.371437877998 EW= 191.243604986907 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 9178) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.16 8 1 2 11 betar_dot_Psi 0.03000 18.87 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 18.24 36 3 4 8 m_XC_cal_potential 0.02400 15.09 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.81 2 5 6 22 m_CD_softpart 0.00700 4.40 1 6 7 12 energy_eigen_values 0.00600 3.77 2 7 8 10 modified_gram_schmidt 0.00200 1.26 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 10 25 m_CD_mix_pulay 0.00100 0.63 1 10 Total cputime of ( 9178 )-th iteration 0.15900 / 1991.712 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9179 242 1 18 ---- TOTAL ENERGY FOR 9179 -TH ITER= -78.604762314041 edel = 0.165324D-04 : SOLVER = SUBMAT + RMM3 KI= 30.051886774554 HA= 267.332737450643 XC= -23.853407282114 LO= -560.754743191389 NL= 17.375158947359 EW= 191.243604986907 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9180 242 1 19 ---- TOTAL ENERGY FOR 9180 -TH ITER= -78.604801107086 edel = -0.387930D-04 : SOLVER = SUBMAT + RMM3 KI= 30.049353829349 HA= 267.270961078813 XC= -23.852273770987 LO= -560.690387503227 NL= 17.373940272058 EW= 191.243604986907 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9181 242 1 20 ---- TOTAL ENERGY FOR 9181 -TH ITER= -78.604811293088 edel = -0.101860D-04 : SOLVER = SUBMAT + RMM3 KI= 30.048823416403 HA= 267.254951245697 XC= -23.852065841274 LO= -560.673941985451 NL= 17.373816884629 EW= 191.243604986907 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9182 242 1 21 ---- TOTAL ENERGY FOR 9182 -TH ITER= -78.604819073682 edel = -0.778059D-05 : SOLVER = SUBMAT + RMM3 KI= 30.047625617011 HA= 267.215686366713 XC= -23.851577361861 LO= -560.633263173216 NL= 17.373104490764 EW= 191.243604986907 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9183 242 1 22 ---- TOTAL ENERGY FOR 9183 -TH ITER= -78.604821314433 edel = -0.224075D-05 : SOLVER = SUBMAT + RMM3 KI= 30.047250317526 HA= 267.189624088297 XC= -23.851422026248 LO= -560.606914609382 NL= 17.373035928467 EW= 191.243604986907 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9184 242 1 23 ---- TOTAL ENERGY FOR 9184 -TH ITER= -78.604821497477 edel = -0.183044D-06 : SOLVER = SUBMAT + RMM3 KI= 30.046861147431 HA= 267.175691244977 XC= -23.851262614110 LO= -560.592502101109 NL= 17.372785838428 EW= 191.243604986907 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9185 242 1 24 ---- TOTAL ENERGY FOR 9185 -TH ITER= -78.604821758655 edel = -0.261179D-06 : SOLVER = SUBMAT + RMM3 KI= 30.047028595355 HA= 267.179406547238 XC= -23.851335990788 LO= -560.596393011818 NL= 17.372867114451 EW= 191.243604986907 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9186 242 1 25 ---- TOTAL ENERGY FOR 9186 -TH ITER= -78.604821827706 edel = -0.690508D-07 : SOLVER = SUBMAT + RMM3 KI= 30.046987561730 HA= 267.177920986641 XC= -23.851316977827 LO= -560.594866898879 NL= 17.372848513722 EW= 191.243604986907 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9187 242 1 26 ---- TOTAL ENERGY FOR 9187 -TH ITER= -78.604821962133 edel = -0.134426D-06 : SOLVER = SUBMAT + RMM3 KI= 30.047087484780 HA= 267.183448840628 XC= -23.851354969522 LO= -560.600508519160 NL= 17.372900214234 EW= 191.243604986907 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9188 242 1 27 ---- TOTAL ENERGY FOR 9188 -TH ITER= -78.604821988969 edel = -0.268362D-07 : SOLVER = SUBMAT + RMM3 KI= 30.047082603917 HA= 267.183215536274 XC= -23.851351918323 LO= -560.600271826276 NL= 17.372898628533 EW= 191.243604986907 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9189 242 1 28 ---- TOTAL ENERGY FOR 9189 -TH ITER= -78.604822018700 edel = -0.297311D-07 : SOLVER = SUBMAT + RMM3 KI= 30.047140504392 HA= 267.185951576904 XC= -23.851374285415 LO= -560.603065161170 NL= 17.372920359682 EW= 191.243604986907 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9190 242 1 29 ---- TOTAL ENERGY FOR 9190 -TH ITER= -78.604822026122 edel = -0.742180D-08 : SOLVER = SUBMAT + RMM3 KI= 30.047124394097 HA= 267.185792641556 XC= -23.851367448377 LO= -560.602883426120 NL= 17.372906825815 EW= 191.243604986907 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9191 242 1 30 ---- TOTAL ENERGY FOR 9191 -TH ITER= -78.604822031236 edel = -0.511407D-08 : SOLVER = SUBMAT + RMM3 KI= 30.047102722359 HA= 267.184926409445 XC= -23.851358933649 LO= -560.601994607044 NL= 17.372897390748 EW= 191.243604986907 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9192 242 1 31 ---- TOTAL ENERGY FOR 9192 -TH ITER= -78.604822032923 edel = -0.168747D-08 : SOLVER = SUBMAT + RMM3 KI= 30.047094340906 HA= 267.184637241201 XC= -23.851355345188 LO= -560.601695404566 NL= 17.372892147817 EW= 191.243604986907 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1687D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.999636206401D-03 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 9192 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.327074 5.377420 12.042357 -0.000025 0.000000 0.000999 0.001000 !forc 2 11 9.921540 1.792473 32.984244 0.000025 0.000000 -0.000999 0.001000 !forc 3 2 8.445621 5.377420 10.621202 -0.000006 0.000000 0.000861 0.000861 !forc 4 12 5.802992 1.792473 34.405399 0.000006 0.000000 -0.000861 0.000861 !forc 5 3 3.830935 1.792473 9.295311 -0.000020 0.000000 0.000800 0.000801 !forc 6 13 10.417679 5.377420 35.731290 0.000020 0.000000 -0.000800 0.000801 !forc 7 4 10.524324 1.792473 9.123991 -0.000034 0.000000 0.000751 0.000752 !forc 8 14 3.724289 5.377420 35.902609 0.000034 0.000000 -0.000751 0.000752 !forc 9 5 0.064694 1.792473 6.858447 -0.000016 0.000000 0.000558 0.000559 !forc 10 15 -0.125135 5.377420 38.185646 0.000016 0.000000 -0.000558 0.000559 STRESS TENSOR KI 0.0042937968 0.0000000000 0.0000093383 0.0000000000 0.0043328587 0.0000000000 0.0000093383 0.0000000000 0.0043771883 STRESS TENSOR G1 -0.0004270495 -0.0000000000 -0.0000045701 -0.0000000000 -0.0004253803 0.0000000000 -0.0000045701 0.0000000000 -0.0004372163 STRESS TENSOR G2 0.0003026576 0.0000000000 0.0000030296 0.0000000000 0.0003025768 0.0000000000 0.0000030296 0.0000000000 0.0003087712 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014568039 -0.0000000000 0.0000000000 -0.0000000000 -0.0014568039 0.0000000000 0.0000000000 0.0000000000 -0.0014568039 STRESS TENSOR XC -0.0015811958 -0.0000000000 -0.0000015406 -0.0000000000 -0.0015796074 0.0000000000 -0.0000015406 0.0000000000 -0.0015852490 STRESS TENSOR LO -0.1167509672 -0.0000000000 0.0010002819 -0.0000000000 -0.1187989935 0.0000000000 0.0010002819 0.0000000000 0.1123036615 STRESS TENSOR HA 0.0562557629 0.0000000000 -0.0003152446 0.0000000000 0.0571079985 0.0000000000 -0.0003152446 0.0000000000 -0.0555475176 STRESS TENSOR NL 0.0052707443 0.0000000000 -0.0000538314 0.0000000000 0.0052779598 0.0000000000 -0.0000538314 0.0000000000 0.0052403494 STRESS TENSOR EW 0.0525010033 0.0000000000 -0.0006393679 0.0000000000 0.0536722041 0.0000000000 -0.0006393679 0.0000000000 -0.0647898056 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000108558 0.0000000000 -0.0000003643 0.0000000000 0.0000124201 0.0000000000 -0.0000003643 0.0000000000 -0.0000013730 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000108558 0.0000000000 -0.0000003643 0.0000000000 0.0000124201 0.0000000000 -0.0000003643 0.0000000000 -0.0000013730 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.32707359 5.37741954 12.04235690 0.3035308 0.7500000 0.2674638 !ion 2 8.44562069 5.37741954 10.62120209 0.5912261 0.7500000 0.2360253 !ion 3 3.83093458 1.79247318 9.29531064 0.2686001 0.2500000 0.2064646 !ion 4 10.52432444 1.79247318 9.12399138 0.7363578 0.2500000 0.2028428 !ion 5 0.06469367 1.79247318 6.85844727 0.0051643 0.2500000 0.1522628 !ion 6 7.02305492 1.79247318 6.18242552 0.4913925 0.2500000 0.1374436 !ion 7 -0.00067909 5.37741954 4.19866017 0.0003463 0.7500000 0.0932124 !ion 8 7.16943950 5.37741954 3.59667338 0.5013802 0.7500000 0.0800425 !ion 9 3.39009943 5.37741954 1.30141101 0.2370423 0.7500000 0.0289840 !ion 10 10.93203396 5.37741954 1.28760809 0.7641161 0.7500000 0.0288822 !ion 11 9.92153954 1.79247318 32.98424383 0.6964692 0.2500000 0.7325362 !ion 12 5.80299243 1.79247318 34.40539864 0.4087739 0.2500000 0.7639747 !ion 13 10.41767855 5.37741954 35.73129009 0.7313999 0.7500000 0.7935354 !ion 14 3.72428868 5.37741954 35.90260936 0.2636422 0.7500000 0.7971572 !ion 15 -0.12513519 5.37741954 38.18564581 -0.0051643 0.7500000 0.8477372 !ion 16 7.22555821 5.37741954 38.84417522 0.5086075 0.7500000 0.8625564 !ion 17 -0.05976243 1.79247318 40.84543291 -0.0003463 0.2500000 0.9067876 !ion 18 7.07917363 1.79247318 41.42992735 0.4986198 0.2500000 0.9199575 !ion 19 10.85851370 1.79247318 43.72518972 0.7629577 0.2500000 0.9710160 !ion 20 3.31657917 1.79247318 43.73899264 0.2358839 0.2500000 0.9711178 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05809175 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.010021 0.021337 0.028302 0.075616 0.086936 0.103312 ik = 2 0.034148 0.047323 0.053962 0.104077 0.105520 0.135296 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.04000 8 2 3 11 betar_dot_Psi 0.03000 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02700 36 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01300 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00600 2 8 9 25 m_CD_mix_pulay 0.00200 1 9 10 10 modified_gram_schmidt 0.00100 2 10 11 30 m_CD_wd_chgq 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303531 0.750000 0.267464 4.3271 5.3774 12.0424 1 1 1 !** 2 0.591226 0.750000 0.236025 8.4456 5.3774 10.6212 1 1 1 !** 3 0.268600 0.250000 0.206465 3.8309 1.7925 9.2953 1 1 1 !** 4 0.736358 0.250000 0.202843 10.5243 1.7925 9.1240 1 1 1 !** 5 0.005164 0.250000 0.152263 0.0647 1.7925 6.8584 1 1 1 !** 6 0.491393 0.250000 0.137444 7.0231 1.7925 6.1824 1 1 1 !** 7 0.000346 0.750000 0.093212 -0.0007 5.3774 4.1987 1 1 1 !** 8 0.501380 0.750000 0.080043 7.1694 5.3774 3.5967 1 1 1 !** 9 0.237042 0.750000 0.028984 3.3901 5.3774 1.3014 1 1 1 !** 10 0.764116 0.750000 0.028882 10.9320 5.3774 1.2876 1 1 1 !** 11 0.696469 0.250000 0.732536 9.9215 1.7925 32.9842 1 1 1 !** 12 0.408774 0.250000 0.763975 5.8030 1.7925 34.4054 1 1 1 !** 13 0.731400 0.750000 0.793535 10.4177 5.3774 35.7313 1 1 1 !** 14 0.263642 0.750000 0.797157 3.7243 5.3774 35.9026 1 1 1 !** 15 -0.005164 0.750000 0.847737 -0.1251 5.3774 38.1856 1 1 1 !** 16 0.508607 0.750000 0.862556 7.2256 5.3774 38.8442 1 1 1 !** 17 -0.000346 0.250000 0.906788 -0.0598 1.7925 40.8454 1 1 1 !** 18 0.498620 0.250000 0.919957 7.0792 1.7925 41.4299 1 1 1 !** 19 0.762958 0.250000 0.971016 10.8585 1.7925 43.7252 1 1 1 !** 20 0.235884 0.250000 0.971118 3.3166 1.7925 43.7390 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.3090546411 -0.0000000000 -0.0174923453 b_vector -0.0000000000 7.1698927223 -0.0000000000 c_vector -0.0604415152 0.0000000000 45.0440930787 -- stress tensor obtained from iteration_unit_cell 242 -- -0.0000108558 0.0000000000 -0.0000003643 0.0000000000 0.0000124201 0.0000000000 -0.0000003643 0.0000000000 -0.0000013730 -- current cps and pos -- 4.3270735887 5.3774195417 12.0423569017 0.3035308494 0.7500000000 0.2674638459 8.4456206914 5.3774195417 10.6212020893 0.5912260892 0.7500000000 0.2360252653 3.8309345795 1.7924731806 9.2953106423 0.2686001072 0.2500000000 0.2064645651 10.5243244420 1.7924731806 9.1239913763 0.7363578402 0.2500000000 0.2028428453 0.0646936709 1.7924731806 6.8584472672 0.0051643288 0.2500000000 0.1522627527 7.0230549207 1.7924731806 6.1824255153 0.4913925060 0.2500000000 0.1374435736 -0.0006790867 5.3774195417 4.1986601693 0.0003462709 0.7500000000 0.0932123601 7.1694394979 5.3774195417 3.5966733803 0.5013802498 0.7500000000 0.0800425417 3.3900994302 5.3774195417 1.3014110103 0.2370423030 0.7500000000 0.0289839876 10.9320339577 5.3774195417 1.2876080894 0.7641161431 0.7500000000 0.0288822392 9.9215395372 1.7924731806 32.9842438317 0.6964691506 0.2500000000 0.7325361541 5.8029924345 1.7924731806 34.4053986441 0.4087739108 0.2500000000 0.7639747347 10.4176785464 5.3774195417 35.7312900911 0.7313998928 0.7500000000 0.7935354349 3.7242886840 5.3774195417 35.9026093571 0.2636421598 0.7500000000 0.7971571547 -0.1251351861 5.3774195417 38.1856458115 -0.0051643288 0.7500000000 0.8477372473 7.2255582052 5.3774195417 38.8441752181 0.5086074940 0.7500000000 0.8625564264 -0.0597624286 1.7924731806 40.8454329094 -0.0003462709 0.2500000000 0.9067876399 7.0791736280 1.7924731806 41.4299273531 0.4986197502 0.2500000000 0.9199574583 10.8585136957 1.7924731806 43.7251897231 0.7629576970 0.2500000000 0.9710160124 3.3165791682 1.7924731806 43.7389926440 0.2358838569 0.2500000000 0.9711177608 -- max. stress : 0.0000124201 -- -- force acting on the unit cell -- a_vector -0.0001553302 -0.0000000000 -0.0000051893 b_vector 0.0000000000 0.0000890509 0.0000000000 c_vector -0.0000157550 0.0000000000 -0.0000618240 !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0006310514 0.0000000000 0.0000276096 b_vector -0.0000000000 0.0004103834 0.0000000000 c_vector 0.0000806649 0.0000000000 -0.0073171447 max: 0.0073171447 -- new lattice -- a_vector 14.3084235898 -0.0000000000 -0.0174647356 b_vector -0.0000000000 7.1703031056 -0.0000000000 c_vector -0.0603608504 0.0000000000 45.0367759340 -- new cps and pos -- 4.3269036201 5.3777273292 12.0404082104 0.3035308494 0.7500000000 0.2674638459 8.4452666363 5.3777273292 10.6194913818 0.5912260892 0.7500000000 0.2360252653 3.8307817335 1.7925757764 9.2938073272 0.2686001072 0.2500000000 0.2064645651 10.5238761246 1.7925757764 9.1225274764 0.7363578402 0.2500000000 0.2028428453 0.0647026942 1.7925757764 6.8573332812 0.0051643288 0.2500000000 0.1522627527 7.0227559137 1.7925757764 6.1814333879 0.4913925060 0.2500000000 0.1374435736 -0.0006717862 5.3777273292 4.1979781306 0.0003462709 0.7500000000 0.0932123601 7.1691295579 5.3777273292 3.5961015404 0.5013802498 0.7500000000 0.0800425417 3.3899521823 5.3777273292 1.3012054749 0.2370423030 0.7500000000 0.0289839876 10.9315540910 5.3777273292 1.2874178508 0.7641161431 0.7500000000 0.0288822392 9.9211591193 1.7925757764 32.9789029879 0.6964691506 0.2500000000 0.7325361541 5.8027961031 1.7925757764 34.3998198165 0.4087739108 0.2500000000 0.7639747347 10.4172810059 5.3777273292 35.7255038712 0.7313998928 0.7500000000 0.7935354349 3.7241866148 5.3777273292 35.8967837220 0.2636421598 0.7500000000 0.7971571547 -0.1250635445 5.3777273292 38.1794426528 -0.0051643288 0.7500000000 0.8477372473 7.2253068257 5.3777273292 38.8378778104 0.5086074940 0.7500000000 0.8625564264 -0.0596890642 1.7925757764 40.8387978034 -0.0003462709 0.2500000000 0.9067876399 7.0789331816 1.7925757764 41.4232096580 0.4986197502 0.2500000000 0.9199574583 10.8581105571 1.7925757764 43.7181057235 0.7629576970 0.2500000000 0.9710160124 3.3165086484 1.7925757764 43.7318933475 0.2358838569 0.2500000000 0.9711177608 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4391 0.0000 0.0002 14.3084 -0.0000 -0.0604 0.0000 0.8763 0.0000 -0.0000 7.1703 0.0000 0.0006 -0.0000 0.1395 -0.0175 -0.0000 45.0368 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.30843 a2= 7.17030 a3= 45.03682 a.u. a = 90.00000 b = 90.14673 g = 90.00000 deg. axis angle 19.50949 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4391 0.0000 0.0002 14.3084 -0.0000 -0.0604 0.0000 0.8763 0.0000 -0.0000 7.1703 0.0000 0.0006 -0.0000 0.1395 -0.0175 -0.0000 45.0368 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.326903620 5.377727329 12.040408210 0.000000000 2 8.445266636 5.377727329 10.619491382 0.000000000 3 3.830781733 1.792575776 9.293807327 0.000000000 4 10.523876125 1.792575776 9.122527476 0.000000000 5 0.064702694 1.792575776 6.857333281 0.000000000 6 7.022755914 1.792575776 6.181433388 0.000000000 7 -0.000671786 5.377727329 4.197978131 0.000000000 8 7.169129558 5.377727329 3.596101540 0.000000000 9 3.389952182 5.377727329 1.301205475 0.000000000 10 10.931554091 5.377727329 1.287417851 0.000000000 11 9.921159119 1.792575776 32.978902988 0.000000000 12 5.802796103 1.792575776 34.399819817 0.000000000 13 10.417281006 5.377727329 35.725503871 0.000000000 14 3.724186615 5.377727329 35.896783722 0.000000000 15 -0.125063545 5.377727329 38.179442653 0.000000000 16 7.225306826 5.377727329 38.837877810 0.000000000 17 -0.059689064 1.792575776 40.838797803 0.000000000 18 7.078933182 1.792575776 41.423209658 0.000000000 19 10.858110557 1.792575776 43.718105723 0.000000000 20 3.316508648 1.792575776 43.731893348 0.000000000 === Symmetrized internal coordinates === 1 0.303530849 0.750000000 0.267463846 2 0.591226089 0.750000000 0.236025265 3 0.268600107 0.250000000 0.206464565 4 0.736357840 0.250000000 0.202842845 5 0.005164329 0.250000000 0.152262753 6 0.491392506 0.250000000 0.137443574 7 0.000346271 0.750000000 0.093212360 8 0.501380250 0.750000000 0.080042542 9 0.237042303 0.750000000 0.028983988 10 0.764116143 0.750000000 0.028882239 11 0.696469151 0.250000000 0.732536154 12 0.408773911 0.250000000 0.763974735 13 0.731399893 0.750000000 0.793535435 14 0.263642160 0.750000000 0.797157155 15 -0.005164329 0.750000000 0.847737247 16 0.508607494 0.750000000 0.862556426 17 -0.000346271 0.250000000 0.906787640 18 0.498619750 0.250000000 0.919957458 19 0.762957697 0.250000000 0.971016012 20 0.235883857 0.250000000 0.971117761 === Lattice parameters === a ,b ,c = 14.30843425 7.17030311 45.03681638 Bohr alpha,beta,gamma = 90.00000000 90.14672571 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 3.5852 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 3.5852 -0.0000 -1.0000 -0.0000 0.5000 0.0000 -0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 58 KNXP,KNYP,KNZP = 19 10 58 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 58 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5017 39941 39941 !pwBS kgp_reduced = 39941 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 39941 !kgp = 39941 !kgp_reduced = 39941 !|| ista_kngp, iend_kngp = 1, 1998, mp_kngp = 1998, kngp = 39941 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 777 n_rGpv = 19 10 58 mmdim = 38 20 116 !pwBS: g_list size = 38 20 116 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 155449344 145764032 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 217978176 179230656 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1097 -0.3286 0.0696 -0.2500 -0.3750 0.5000 0.5000 2 -0.1097 -0.1095 0.0696 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5016 5016 6193 !# JJT(=sum(iba)) = 9974 MEAN GRV = 3.99942091 !# pwbs kg_gamma = 0 ! iba( 1) = 4958, nbase( 4958, 1) = 6193 ! iba( 2) = 5016, nbase( 5016, 2) = 5679 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 1998, mp_kgpm = 1998, kgpm = 39941 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4958 <> !|| ik = 2 iba( 2) = 5016 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002066397617 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2066397617D-02 alf = 2.166667 aamin = 13.000000 ! kg = 39941 newldg = 13289 Ewald sum = 0.191191481883D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 14 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.83800 1 1 2 8 m_XC_cal_potential 0.08700 4 2 3 15 m_ES_Vnonlocal_W 0.04000 8 3 4 11 betar_dot_Psi 0.03600 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03200 42 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 16 evolve_WFs_in_subspace 0.01300 2 8 9 4 m_PP_local_part 0.01300 1 9 10 12 energy_eigen_values 0.01200 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00400 4 12 13 25 m_CD_mix_pulay 0.00200 1 13 14 30 m_CD_wd_chgq 0.00100 1 14 <> ---- iteration(total, unitcell, ionic, elelctronic) = 9193 243 1 1 ---- TOTAL ENERGY FOR 9193 -TH ITER= -49.303750681792 edel = 0.293011D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.483023179996 HA= 207.378923399051 XC= -21.946075835920 LO= -494.626405187498 NL= 17.215301879282 EW= 191.191481883296 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 737, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 9193) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05700 22.27 6 1 2 17 decide_correction_vector 0.05400 21.09 6 2 3 15 m_ES_Vnonlocal_W 0.04300 16.80 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04200 16.41 54 4 5 20 prepare_Hloc_phi 0.03900 15.23 6 5 6 11 betar_dot_Psi 0.03000 11.72 10 6 7 8 m_XC_cal_potential 0.02400 9.38 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.08 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.73 6 9 10 22 m_CD_softpart 0.00700 2.73 1 10 Total cputime of ( 9193 )-th iteration 0.25600 / 1995.258 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9194 243 1 2 ---- TOTAL ENERGY FOR 9194 -TH ITER= -75.884810615040 edel = -0.265811D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.793114903290 HA= 286.255002205466 XC= -24.227215698011 LO= -582.477656814148 NL= 20.580462905068 EW= 191.191481883296 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 56, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9195 243 1 3 ---- TOTAL ENERGY FOR 9195 -TH ITER= -77.827579894408 edel = -0.194277D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.661552914633 HA= 282.212929078545 XC= -24.379093819302 LO= -578.123941487533 NL= 19.609491535953 EW= 191.191481883296 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9196 243 1 4 ---- TOTAL ENERGY FOR 9196 -TH ITER= -78.233201930443 edel = -0.405622D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.212444731550 HA= 279.908226345418 XC= -24.276441107745 LO= -575.167160232665 NL= 18.898246449704 EW= 191.191481883296 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9197 243 1 5 ---- TOTAL ENERGY FOR 9197 -TH ITER= -78.439386272036 edel = -0.206184D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.330916321673 HA= 277.058554448184 XC= -23.961385111521 LO= -570.692527367562 NL= 17.633573553895 EW= 191.191481883296 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9198 243 1 6 ---- TOTAL ENERGY FOR 9198 -TH ITER= -78.465249310278 edel = -0.258630D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.337813546306 HA= 276.483104081596 XC= -23.961518203345 LO= -570.120953989691 NL= 17.604823371561 EW= 191.191481883296 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9199 243 1 7 ---- TOTAL ENERGY FOR 9199 -TH ITER= -78.523400359523 edel = -0.581510D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.317420700911 HA= 274.343033900132 XC= -23.955185117687 LO= -567.916990487787 NL= 17.496838761613 EW= 191.191481883296 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9200 243 1 8 ---- TOTAL ENERGY FOR 9200 -TH ITER= -78.540841391912 edel = -0.174410D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.255943563031 HA= 273.547346248624 XC= -23.932661962143 LO= -567.043894856022 NL= 17.440943731301 EW= 191.191481883296 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 443, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9201 243 1 9 ---- TOTAL ENERGY FOR 9201 -TH ITER= -78.581997734921 edel = -0.411563D-01 : SOLVER = SUBMAT + RMM3 KI= 30.167963341859 HA= 270.788125810118 XC= -23.898833042170 LO= -564.246911691234 NL= 17.416175963210 EW= 191.191481883296 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1230, (node 0) = 0 << CPU Time Consumption -- TOP 8 Subroutines ( 9201) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03900 24.84 8 1 2 11 betar_dot_Psi 0.03000 19.11 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02600 16.56 36 3 4 8 m_XC_cal_potential 0.02400 15.29 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.28 2 5 6 22 m_CD_softpart 0.00700 4.46 1 6 7 12 energy_eigen_values 0.00500 3.18 2 7 8 10 modified_gram_schmidt 0.00200 1.27 2 8 Total cputime of ( 9201 )-th iteration 0.15700 / 1997.221 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9202 243 1 10 ---- TOTAL ENERGY FOR 9202 -TH ITER= -78.591601713142 edel = -0.960398D-02 : SOLVER = SUBMAT + RMM3 KI= 30.129449951564 HA= 269.644450651738 XC= -23.884749178793 LO= -563.077169742577 NL= 17.404934721630 EW= 191.191481883296 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 165, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9203 243 1 11 ---- TOTAL ENERGY FOR 9203 -TH ITER= -78.591137406303 edel = 0.464307D-03 : SOLVER = SUBMAT + RMM3 KI= 30.145036121960 HA= 270.062360918871 XC= -23.890217826467 LO= -563.515015059207 NL= 17.415216555243 EW= 191.191481883296 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2399, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9204 243 1 12 ---- TOTAL ENERGY FOR 9204 -TH ITER= -78.592259149151 edel = -0.112174D-02 : SOLVER = SUBMAT + RMM3 KI= 30.148255057204 HA= 269.571201748699 XC= -23.890495165438 LO= -563.030495651719 NL= 17.417792978807 EW= 191.191481883296 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3480, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9205 243 1 13 ---- TOTAL ENERGY FOR 9205 -TH ITER= -78.602056755787 edel = -0.979761D-02 : SOLVER = SUBMAT + RMM3 KI= 30.106648092763 HA= 268.201972385457 XC= -23.874155039384 LO= -561.629945752623 NL= 17.401941674703 EW= 191.191481883296 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4025, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9206 243 1 14 ---- TOTAL ENERGY FOR 9206 -TH ITER= -78.604147937062 edel = -0.209118D-02 : SOLVER = SUBMAT + RMM3 KI= 30.072054493230 HA= 267.133364097965 XC= -23.859892130125 LO= -560.527553719772 NL= 17.386397438344 EW= 191.191481883296 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3189, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9207 243 1 15 ---- TOTAL ENERGY FOR 9207 -TH ITER= -78.604582542685 edel = -0.434606D-03 : SOLVER = SUBMAT + RMM3 KI= 30.047713687684 HA= 266.980120759325 XC= -23.851071664934 LO= -560.336782799848 NL= 17.363955591793 EW= 191.191481883296 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2303, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9208 243 1 16 ---- TOTAL ENERGY FOR 9208 -TH ITER= -78.604531886297 edel = 0.506564D-04 : SOLVER = SUBMAT + RMM3 KI= 30.042417928201 HA= 266.902754048631 XC= -23.849366576261 LO= -560.259007218036 NL= 17.367188047872 EW= 191.191481883296 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9209 243 1 17 ---- TOTAL ENERGY FOR 9209 -TH ITER= -78.604779037508 edel = -0.247151D-03 : SOLVER = SUBMAT + RMM3 KI= 30.051619145718 HA= 267.204829946539 XC= -23.853360136124 LO= -560.572428193891 NL= 17.373078316954 EW= 191.191481883296 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9210 243 1 18 ---- TOTAL ENERGY FOR 9210 -TH ITER= -78.604776793061 edel = 0.224445D-05 : SOLVER = SUBMAT + RMM3 KI= 30.052760201540 HA= 267.263163054886 XC= -23.853778162814 LO= -560.633049946152 NL= 17.374646176182 EW= 191.191481883296 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9211 243 1 19 ---- TOTAL ENERGY FOR 9211 -TH ITER= -78.604797160119 edel = -0.203671D-04 : SOLVER = SUBMAT + RMM3 KI= 30.051274459385 HA= 267.228861001967 XC= -23.853050222322 LO= -560.597830955386 NL= 17.374466672941 EW= 191.191481883296 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9212 243 1 20 ---- TOTAL ENERGY FOR 9212 -TH ITER= -78.604808967299 edel = -0.118072D-04 : SOLVER = SUBMAT + RMM3 KI= 30.050228669462 HA= 267.188872776657 XC= -23.852621583368 LO= -560.556635649406 NL= 17.373864936060 EW= 191.191481883296 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9213 243 1 21 ---- TOTAL ENERGY FOR 9213 -TH ITER= -78.604814712276 edel = -0.574498D-05 : SOLVER = SUBMAT + RMM3 KI= 30.049266153985 HA= 267.148975458737 XC= -23.852233645573 LO= -560.515680519894 NL= 17.373375957173 EW= 191.191481883296 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9214 243 1 22 ---- TOTAL ENERGY FOR 9214 -TH ITER= -78.604815374612 edel = -0.662336D-06 : SOLVER = SUBMAT + RMM3 KI= 30.048668837115 HA= 267.125062607580 XC= -23.851989600139 LO= -560.491183883820 NL= 17.373144781355 EW= 191.191481883296 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9215 243 1 23 ---- TOTAL ENERGY FOR 9215 -TH ITER= -78.604815285082 edel = 0.895300D-07 : SOLVER = SUBMAT + RMM3 KI= 30.048435390946 HA= 267.117459272035 XC= -23.851906168102 LO= -560.483354061814 NL= 17.373068398557 EW= 191.191481883296 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9216 243 1 24 ---- TOTAL ENERGY FOR 9216 -TH ITER= -78.604815696334 edel = -0.411252D-06 : SOLVER = SUBMAT + RMM3 KI= 30.048574267844 HA= 267.121068381142 XC= -23.851964516017 LO= -560.487155925239 NL= 17.373180212640 EW= 191.191481883296 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9217 243 1 25 ---- TOTAL ENERGY FOR 9217 -TH ITER= -78.604816080487 edel = -0.384153D-06 : SOLVER = SUBMAT + RMM3 KI= 30.048706788935 HA= 267.127562886828 XC= -23.852015828249 LO= -560.493799726848 NL= 17.373247915552 EW= 191.191481883296 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9218 243 1 26 ---- TOTAL ENERGY FOR 9218 -TH ITER= -78.604816202944 edel = -0.122457D-06 : SOLVER = SUBMAT + RMM3 KI= 30.048895472436 HA= 267.136307331505 XC= -23.852092943155 LO= -560.502744723344 NL= 17.373336776318 EW= 191.191481883296 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9219 243 1 27 ---- TOTAL ENERGY FOR 9219 -TH ITER= -78.604816235345 edel = -0.324007D-07 : SOLVER = SUBMAT + RMM3 KI= 30.048811725668 HA= 267.133358303478 XC= -23.852058863321 LO= -560.499705988602 NL= 17.373296704136 EW= 191.191481883296 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9220 243 1 28 ---- TOTAL ENERGY FOR 9220 -TH ITER= -78.604816249775 edel = -0.144304D-07 : SOLVER = SUBMAT + RMM3 KI= 30.048855107685 HA= 267.135427589541 XC= -23.852075645509 LO= -560.501827141731 NL= 17.373321956944 EW= 191.191481883296 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9221 243 1 29 ---- TOTAL ENERGY FOR 9221 -TH ITER= -78.604816255205 edel = -0.542943D-08 : SOLVER = SUBMAT + RMM3 KI= 30.048848939735 HA= 267.135446152076 XC= -23.852073231839 LO= -560.501838561428 NL= 17.373318562955 EW= 191.191481883296 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9222 243 1 30 ---- TOTAL ENERGY FOR 9222 -TH ITER= -78.604816259147 edel = -0.394260D-08 : SOLVER = SUBMAT + RMM3 KI= 30.048829933368 HA= 267.134791730100 XC= -23.852065551617 LO= -560.501164320327 NL= 17.373310066034 EW= 191.191481883296 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9223 243 1 31 ---- TOTAL ENERGY FOR 9223 -TH ITER= -78.604816260968 edel = -0.182071D-08 : SOLVER = SUBMAT + RMM3 KI= 30.048818270602 HA= 267.134240142410 XC= -23.852061065194 LO= -560.500601489569 NL= 17.373305997487 EW= 191.191481883296 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1821D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 9223 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.326904 5.377727 12.040408 -0.000033 0.000000 0.001025 0.001026 !forc 2 11 9.921159 1.792576 32.978903 0.000033 0.000000 -0.001025 0.001026 !forc 3 2 8.445267 5.377727 10.619491 0.000011 0.000000 0.000878 0.000878 !forc 4 12 5.802796 1.792576 34.399820 -0.000011 0.000000 -0.000878 0.000878 !forc 5 3 3.830782 1.792576 9.293807 -0.000033 0.000000 0.000827 0.000827 !forc 6 13 10.417281 5.377727 35.725504 0.000033 0.000000 -0.000827 0.000827 !forc 7 4 10.523876 1.792576 9.122527 -0.000033 0.000000 0.000786 0.000787 !forc 8 14 3.724187 5.377727 35.896784 0.000033 0.000000 -0.000786 0.000787 !forc 9 5 0.064703 1.792576 6.857333 -0.000017 0.000000 0.000554 0.000554 !forc 10 15 -0.125064 5.377727 38.179443 0.000017 0.000000 -0.000554 0.000554 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 39941 newldg = 13289 Ewald sum = 0.190985656602D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 9223) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 20.20 8 1 2 8 m_XC_cal_potential 0.03600 17.73 3 2 3 11 betar_dot_Psi 0.03600 17.73 12 3 4 13 m_ES_WF_in_Rspace(1) 0.03300 16.26 42 4 5 26 m_Force_term_drv_of_flmt 0.01600 7.88 1 5 6 16 evolve_WFs_in_subspace 0.01200 5.91 2 6 7 12 energy_eigen_values 0.01000 4.93 4 7 8 22 m_CD_softpart 0.00700 3.45 1 8 9 10 modified_gram_schmidt 0.00400 1.97 4 9 10 25 m_CD_mix_pulay 0.00100 0.49 1 10 Total cputime of ( 9223 )-th iteration 0.20300 / 2000.749 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9224 243 2 1 ---- TOTAL ENERGY FOR 9224 -TH ITER= -78.604842861346 edel = -0.266004D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.045272588794 HA= 266.930230825269 XC= -23.850596689976 LO= -560.087540609924 NL= 17.372134422571 EW= 190.985656601920 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 9224) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.48 6 1 2 17 decide_correction_vector 0.05500 21.32 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 16.67 54 3 4 15 m_ES_Vnonlocal_W 0.04000 15.50 8 4 5 20 prepare_Hloc_phi 0.03900 15.12 6 5 6 11 betar_dot_Psi 0.03000 11.63 10 6 7 8 m_XC_cal_potential 0.02400 9.30 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.04 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.71 6 9 10 22 m_CD_softpart 0.00700 2.71 1 10 Total cputime of ( 9224 )-th iteration 0.25800 / 2001.007 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9225 243 2 2 ---- TOTAL ENERGY FOR 9225 -TH ITER= -78.604842921861 edel = -0.605155D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.045160216225 HA= 266.920779869738 XC= -23.850560680837 LO= -560.078153252179 NL= 17.372274323272 EW= 190.985656601920 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9226 243 2 3 ---- TOTAL ENERGY FOR 9226 -TH ITER= -78.604843029598 edel = -0.107737D-06 : SOLVER = SUBMAT + RMM3 KI= 30.045217583827 HA= 266.922942454578 XC= -23.850585541091 LO= -560.080394628265 NL= 17.372320499434 EW= 190.985656601920 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 9226) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03700 23.42 8 1 2 11 betar_dot_Psi 0.03200 20.25 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 17.72 36 3 4 8 m_XC_cal_potential 0.02300 14.56 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.23 2 5 6 22 m_CD_softpart 0.00700 4.43 1 6 7 12 energy_eigen_values 0.00600 3.80 2 7 8 10 modified_gram_schmidt 0.00200 1.27 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 9226 )-th iteration 0.15800 / 2001.423 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9227 243 2 4 ---- TOTAL ENERGY FOR 9227 -TH ITER= -78.604843111486 edel = -0.818879D-07 : SOLVER = SUBMAT + RMM3 KI= 30.045276635927 HA= 266.925776179104 XC= -23.850606532899 LO= -560.083294741611 NL= 17.372348746073 EW= 190.985656601920 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9228 243 2 5 ---- TOTAL ENERGY FOR 9228 -TH ITER= -78.604843169584 edel = -0.580984D-07 : SOLVER = SUBMAT + RMM3 KI= 30.045363379426 HA= 266.930991411765 XC= -23.850638548847 LO= -560.088622825130 NL= 17.372406811282 EW= 190.985656601920 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 8 Subroutines ( 9228) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.15 8 1 2 11 betar_dot_Psi 0.03100 19.02 10 2 3 8 m_XC_cal_potential 0.02900 17.79 2 3 4 13 m_ES_WF_in_Rspace(1) 0.02700 16.56 36 4 5 16 evolve_WFs_in_subspace 0.01300 7.98 2 5 6 22 m_CD_softpart 0.00700 4.29 1 6 7 12 energy_eigen_values 0.00600 3.68 2 7 8 10 modified_gram_schmidt 0.00200 1.23 2 8 Total cputime of ( 9228 )-th iteration 0.16300 / 2001.744 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9229 243 2 6 ---- TOTAL ENERGY FOR 9229 -TH ITER= -78.604843171985 edel = -0.240075D-08 : SOLVER = SUBMAT + RMM3 KI= 30.045361501726 HA= 266.930973817642 XC= -23.850636869510 LO= -560.088606135464 NL= 17.372407911701 EW= 190.985656601920 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 9229) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03900 24.84 8 1 2 11 betar_dot_Psi 0.03100 19.75 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 18.47 36 3 4 8 m_XC_cal_potential 0.02400 15.29 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.92 2 5 6 22 m_CD_softpart 0.00700 4.46 1 6 7 12 energy_eigen_values 0.00400 2.55 2 7 8 10 modified_gram_schmidt 0.00200 1.27 2 8 9 23 m_CD_hardpart 0.00100 0.64 1 9 Total cputime of ( 9229 )-th iteration 0.15700 / 2001.901 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9230 243 2 7 ---- TOTAL ENERGY FOR 9230 -TH ITER= -78.604843172279 edel = -0.294165D-09 : SOLVER = SUBMAT + RMM3 KI= 30.045365584721 HA= 266.931120622015 XC= -23.850637851776 LO= -560.088762226602 NL= 17.372414097442 EW= 190.985656601920 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.2942D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.970743283539D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 9230 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.326787 5.377727 12.043996 -0.000024 0.000000 0.000970 0.000971 !forc 2 11 9.921275 1.792576 32.975315 0.000024 0.000000 -0.000970 0.000971 !forc 3 2 8.445305 5.377727 10.622563 -0.000013 0.000000 0.000854 0.000854 !forc 4 12 5.802757 1.792576 34.396748 0.000013 0.000000 -0.000854 0.000854 !forc 5 3 3.830667 1.792576 9.296701 -0.000002 0.000000 0.000776 0.000776 !forc 6 13 10.417396 5.377727 35.722610 0.000002 0.000000 -0.000776 0.000776 !forc 7 4 10.523761 1.792576 9.125280 -0.000033 0.000000 0.000720 0.000721 !forc 8 14 3.724302 5.377727 35.894031 0.000033 0.000000 -0.000720 0.000721 !forc 9 5 0.064644 1.792576 6.859272 -0.000019 0.000000 0.000558 0.000558 !forc 10 15 -0.125004 5.377727 38.177504 0.000019 0.000000 -0.000558 0.000558 STRESS TENSOR KI 0.0042944438 0.0000000000 0.0000093253 0.0000000000 0.0043331700 0.0000000000 0.0000093253 0.0000000000 0.0043774235 STRESS TENSOR G1 -0.0004271306 -0.0000000000 -0.0000045716 -0.0000000000 -0.0004254592 -0.0000000000 -0.0000045716 -0.0000000000 -0.0004372843 STRESS TENSOR G2 0.0003027125 0.0000000000 0.0000030305 0.0000000000 0.0003026305 0.0000000000 0.0000030305 0.0000000000 0.0003088171 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014569685 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014569685 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014569685 STRESS TENSOR XC -0.0015813866 -0.0000000000 -0.0000015411 -0.0000000000 -0.0015797972 -0.0000000000 -0.0000015411 -0.0000000000 -0.0015854357 STRESS TENSOR LO -0.1166572246 -0.0000000000 0.0009997703 -0.0000000000 -0.1187048994 -0.0000000000 0.0009997703 -0.0000000000 0.1122083547 STRESS TENSOR HA 0.0562094741 0.0000000000 -0.0003149588 0.0000000000 0.0570614692 0.0000000000 -0.0003149588 0.0000000000 -0.0555007628 STRESS TENSOR NL 0.0052713358 0.0000000000 -0.0000538445 0.0000000000 0.0052785605 0.0000000000 -0.0000538445 0.0000000000 0.0052410034 STRESS TENSOR EW 0.0524524576 0.0000000000 -0.0006391102 0.0000000000 0.0536236394 0.0000000000 -0.0006391102 0.0000000000 -0.0647423415 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000108998 0.0000000000 -0.0000003590 0.0000000000 0.0000121425 -0.0000000000 -0.0000003590 -0.0000000000 -0.0000017586 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000108998 0.0000000000 -0.0000003590 0.0000000000 0.0000121425 -0.0000000000 -0.0000003590 -0.0000000000 -0.0000017586 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.32678736 5.37772733 12.04399581 0.3035231 0.7500000 0.2675435 !ion 2 8.44530550 5.37772733 10.62256347 0.5912291 0.7500000 0.2360935 !ion 3 3.83066700 1.79257578 9.29670107 0.2685924 0.2500000 0.2065288 !ion 4 10.52376122 1.79257578 9.12528003 0.7363501 0.2500000 0.2029040 !ion 5 0.06464358 1.79257578 6.85927175 0.0051604 0.2500000 0.1523058 !ion 6 7.02269041 1.79257578 6.18308425 0.4913881 0.2500000 0.1374802 !ion 7 -0.00070281 5.37772733 4.19935139 0.0003442 0.7500000 0.0932429 !ion 8 7.16907054 5.37772733 3.59721075 0.5013762 0.7500000 0.0800672 !ion 9 3.38988664 5.37772733 1.30148905 0.2370377 0.7500000 0.0289903 !ion 10 10.93160139 5.37772733 1.28765848 0.7641195 0.7500000 0.0288876 !ion 11 9.92127537 1.79257578 32.97531539 0.6964769 0.2500000 0.7324565 !ion 12 5.80275724 1.79257578 34.39674773 0.4087709 0.2500000 0.7639065 !ion 13 10.41739574 5.37772733 35.72261013 0.7314076 0.7500000 0.7934712 !ion 14 3.72430152 5.37772733 35.89403117 0.2636499 0.7500000 0.7970960 !ion 15 -0.12500443 5.37772733 38.17750418 -0.0051604 0.7500000 0.8476942 !ion 16 7.22537233 5.37772733 38.83622695 0.5086119 0.7500000 0.8625198 !ion 17 -0.05965804 1.79257578 40.83742454 -0.0003442 0.2500000 0.9067571 !ion 18 7.07899220 1.79257578 41.42210045 0.4986238 0.2500000 0.9199328 !ion 19 10.85817610 1.79257578 43.71782215 0.7629623 0.2500000 0.9710097 !ion 20 3.31646135 1.79257578 43.73165272 0.2358805 0.2500000 0.9711124 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05809980 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.010072 0.021367 0.028330 0.075654 0.086970 0.103344 ik = 2 0.034185 0.047347 0.053987 0.104100 0.105547 0.134911 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 10 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.03900 8 2 3 11 betar_dot_Psi 0.03100 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02900 36 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01300 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00600 2 8 9 10 modified_gram_schmidt 0.00200 2 9 10 23 m_CD_hardpart 0.00100 1 10 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303523 0.750000 0.267544 4.3268 5.3777 12.0440 1 1 1 !** 2 0.591229 0.750000 0.236093 8.4453 5.3777 10.6226 1 1 1 !** 3 0.268592 0.250000 0.206529 3.8307 1.7926 9.2967 1 1 1 !** 4 0.736350 0.250000 0.202904 10.5238 1.7926 9.1253 1 1 1 !** 5 0.005160 0.250000 0.152306 0.0646 1.7926 6.8593 1 1 1 !** 6 0.491388 0.250000 0.137480 7.0227 1.7926 6.1831 1 1 1 !** 7 0.000344 0.750000 0.093243 -0.0007 5.3777 4.1994 1 1 1 !** 8 0.501376 0.750000 0.080067 7.1691 5.3777 3.5972 1 1 1 !** 9 0.237038 0.750000 0.028990 3.3899 5.3777 1.3015 1 1 1 !** 10 0.764119 0.750000 0.028888 10.9316 5.3777 1.2877 1 1 1 !** 11 0.696477 0.250000 0.732456 9.9213 1.7926 32.9753 1 1 1 !** 12 0.408771 0.250000 0.763907 5.8028 1.7926 34.3967 1 1 1 !** 13 0.731408 0.750000 0.793471 10.4174 5.3777 35.7226 1 1 1 !** 14 0.263650 0.750000 0.797096 3.7243 5.3777 35.8940 1 1 1 !** 15 -0.005160 0.750000 0.847694 -0.1250 5.3777 38.1775 1 1 1 !** 16 0.508612 0.750000 0.862520 7.2254 5.3777 38.8362 1 1 1 !** 17 -0.000344 0.250000 0.906757 -0.0597 1.7926 40.8374 1 1 1 !** 18 0.498624 0.250000 0.919933 7.0790 1.7926 41.4221 1 1 1 !** 19 0.762962 0.250000 0.971010 10.8582 1.7926 43.7178 1 1 1 !** 20 0.235881 0.250000 0.971112 3.3165 1.7926 43.7317 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.3084235898 -0.0000000000 -0.0174647356 b_vector -0.0000000000 7.1703031056 -0.0000000000 c_vector -0.0603608504 0.0000000000 45.0367759340 -- stress tensor obtained from iteration_unit_cell 243 -- -0.0000108998 0.0000000000 -0.0000003590 0.0000000000 0.0000121425 -0.0000000000 -0.0000003590 -0.0000000000 -0.0000017586 -- current cps and pos -- 4.3267873646 5.3777273292 12.0439958084 0.3035230604 0.7500000000 0.2675435021 8.4453054981 5.3777273292 10.6225634660 0.5912290930 0.7500000000 0.2360934793 3.8306670036 1.7925757764 9.2967010684 0.2685923599 0.2500000000 0.2065288150 10.5237612211 1.7925757764 9.1252800278 0.7363500675 0.2500000000 0.2029039601 0.0646435826 1.7925757764 6.8592717522 0.0051603791 0.2500000000 0.1523057931 7.0226904071 1.7925757764 6.1830842515 0.4913880824 0.2500000000 0.1374802278 -0.0007028080 5.3777273292 4.1993513925 0.0003442315 0.7500000000 0.0932428514 7.1690705358 5.3777273292 3.5972107530 0.5013762287 0.7500000000 0.0800671691 3.3898866400 5.3777273292 1.3014890485 0.2370377489 0.7500000000 0.0289902823 10.9316013938 5.3777273292 1.2876584774 0.7641194716 0.7500000000 0.0288875834 9.9212753748 1.7925757764 32.9753153899 0.6964769396 0.2500000000 0.7324564979 5.8027572413 1.7925757764 34.3967477323 0.4087709070 0.2500000000 0.7639065207 10.4173957358 5.3777273292 35.7226101300 0.7314076401 0.7500000000 0.7934711850 3.7243015183 5.3777273292 35.8940311705 0.2636499325 0.7500000000 0.7970960399 -0.1250044330 5.3777273292 38.1775041818 -0.0051603791 0.7500000000 0.8476942069 7.2253723323 5.3777273292 38.8362269469 0.5086119176 0.7500000000 0.8625197722 -0.0596580424 1.7925757764 40.8374245415 -0.0003442315 0.2500000000 0.9067571486 7.0789922037 1.7925757764 41.4221004453 0.4986237713 0.2500000000 0.9199328309 10.8581760994 1.7925757764 43.7178221498 0.7629622511 0.2500000000 0.9710097177 3.3164613456 1.7925757764 43.7316527209 0.2358805284 0.2500000000 0.9711124166 -- max. stress : 0.0000121425 -- -- force acting on the unit cell -- a_vector -0.0001559525 -0.0000000000 -0.0000051061 b_vector 0.0000000000 0.0000870655 0.0000000000 c_vector -0.0000155107 0.0000000000 -0.0000791780 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0006917881 -0.0000000000 0.0000373559 b_vector -0.0000000000 0.0004556268 0.0000000000 c_vector 0.0001095009 0.0000000000 -0.0090443533 max: 0.0090443533 -- new lattice -- a_vector 14.3077318016 -0.0000000000 -0.0174273797 b_vector -0.0000000000 7.1707587325 -0.0000000000 c_vector -0.0602513494 0.0000000000 45.0277315807 -- new cps and pos -- 4.3266066872 5.3780690493 12.0415873889 0.3035230604 0.7500000000 0.2675435021 8.4449223453 5.3780690493 10.6204502391 0.5912290930 0.7500000000 0.2360934793 3.8305038097 1.7926896831 9.2948431823 0.2685923599 0.2500000000 0.2065288150 10.5232740410 1.7926896831 9.1234723998 0.7363500675 0.2500000000 0.2029039601 0.0646566903 1.7926896831 6.8578944375 0.0051603791 0.2500000000 0.1523057931 7.0223655249 1.7926896831 6.1818591880 0.4913880824 0.2500000000 0.1374802278 -0.0006928359 5.3780690493 4.1985080840 0.0003442315 0.7500000000 0.0932428514 7.1687324571 5.3780690493 3.5965053266 0.5013762287 0.7500000000 0.0800671691 3.3897258346 5.3780690493 1.3012357050 0.2370377489 0.7500000000 0.0289902823 10.9310759482 5.3780690493 1.2874257523 0.7641194716 0.7500000000 0.0288875834 9.9208737650 1.7926896831 32.9687168121 0.6964769396 0.2500000000 0.7324564979 5.8025581069 1.7926896831 34.3898539619 0.4087709070 0.2500000000 0.7639065207 10.4169766425 5.3780690493 35.7154610186 0.7314076401 0.7500000000 0.7934711850 3.7242064112 5.3780690493 35.8868318012 0.2636499325 0.7500000000 0.7970960399 -0.1249080398 5.3780690493 38.1698371431 -0.0051603791 0.7500000000 0.8476942069 7.2251149273 5.3780690493 38.8284450130 0.5086119176 0.7500000000 0.8625197722 -0.0595585135 1.7926896831 40.8292234967 -0.0003442315 0.2500000000 0.9067571486 7.0787479951 1.7926896831 41.4137988744 0.4986237713 0.2500000000 0.9199328309 10.8577546176 1.7926896831 43.7090684960 0.7629622511 0.2500000000 0.9710097177 3.3164045040 1.7926896831 43.7228784486 0.2358805284 0.2500000000 0.9711124166 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4391 0.0000 0.0002 14.3077 -0.0000 -0.0603 0.0000 0.8762 0.0000 -0.0000 7.1708 0.0000 0.0006 -0.0000 0.1395 -0.0174 -0.0000 45.0277 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.30774 a2= 7.17076 a3= 45.02777 a.u. a = 90.00000 b = 90.14646 g = 90.00000 deg. axis angle 19.51274 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4391 0.0000 0.0002 14.3077 -0.0000 -0.0603 0.0000 0.8762 0.0000 -0.0000 7.1708 0.0000 0.0006 -0.0000 0.1395 -0.0174 -0.0000 45.0277 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.326606687 5.378069049 12.041587389 0.000000000 2 8.444922345 5.378069049 10.620450239 0.000000000 3 3.830503810 1.792689683 9.294843182 0.000000000 4 10.523274041 1.792689683 9.123472400 0.000000000 5 0.064656690 1.792689683 6.857894438 0.000000000 6 7.022365525 1.792689683 6.181859188 0.000000000 7 -0.000692836 5.378069049 4.198508084 0.000000000 8 7.168732457 5.378069049 3.596505327 0.000000000 9 3.389725835 5.378069049 1.301235705 0.000000000 10 10.931075948 5.378069049 1.287425752 0.000000000 11 9.920873765 1.792689683 32.968716812 0.000000000 12 5.802558107 1.792689683 34.389853962 0.000000000 13 10.416976643 5.378069049 35.715461019 0.000000000 14 3.724206411 5.378069049 35.886831801 0.000000000 15 -0.124908040 5.378069049 38.169837143 0.000000000 16 7.225114927 5.378069049 38.828445013 0.000000000 17 -0.059558514 1.792689683 40.829223497 0.000000000 18 7.078747995 1.792689683 41.413798874 0.000000000 19 10.857754618 1.792689683 43.709068496 0.000000000 20 3.316404504 1.792689683 43.722878449 0.000000000 === Symmetrized internal coordinates === 1 0.303523060 0.750000000 0.267543502 2 0.591229093 0.750000000 0.236093479 3 0.268592360 0.250000000 0.206528815 4 0.736350068 0.250000000 0.202903960 5 0.005160379 0.250000000 0.152305793 6 0.491388082 0.250000000 0.137480228 7 0.000344231 0.750000000 0.093242851 8 0.501376229 0.750000000 0.080067169 9 0.237037749 0.750000000 0.028990282 10 0.764119472 0.750000000 0.028887583 11 0.696476940 0.250000000 0.732456498 12 0.408770907 0.250000000 0.763906521 13 0.731407640 0.750000000 0.793471185 14 0.263649932 0.750000000 0.797096040 15 -0.005160379 0.750000000 0.847694207 16 0.508611918 0.750000000 0.862519772 17 -0.000344231 0.250000000 0.906757149 18 0.498623771 0.250000000 0.919932831 19 0.762962251 0.250000000 0.971009718 20 0.235880528 0.250000000 0.971112417 === Lattice parameters === a ,b ,c = 14.30774242 7.17075873 45.02777189 Bohr alpha,beta,gamma = 90.00000000 90.14645559 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 3.5854 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 3.5854 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 58 KNXP,KNYP,KNZP = 19 10 58 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 58 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5017 39941 39941 !pwBS kgp_reduced = 39941 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 39941 !kgp = 39941 !kgp_reduced = 39941 !|| ista_kngp, iend_kngp = 1, 1998, mp_kngp = 1998, kngp = 39941 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 777 n_rGpv = 19 10 58 mmdim = 38 20 116 !pwBS: g_list size = 38 20 116 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 216319424 219841856 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 221163776 222388864 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1097 -0.3286 0.0696 -0.2500 -0.3750 0.5000 0.5000 2 -0.1097 -0.1095 0.0696 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5015 5015 6193 !# JJT(=sum(iba)) = 9973 MEAN GRV = 3.99952079 !# pwbs kg_gamma = 0 ! iba( 1) = 4958, nbase( 4958, 1) = 6193 ! iba( 2) = 5015, nbase( 5015, 2) = 5683 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 1998, mp_kgpm = 1998, kgpm = 39941 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4958 <> !|| ik = 2 iba( 2) = 5015 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002066781266 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2066781266D-02 alf = 2.166667 aamin = 13.000000 ! kg = 39941 newldg = 13285 Ewald sum = 0.190921569910D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 13 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.84100 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 15 m_ES_Vnonlocal_W 0.03900 8 3 4 11 betar_dot_Psi 0.03500 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03300 42 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 16 evolve_WFs_in_subspace 0.01300 2 8 9 4 m_PP_local_part 0.01300 1 9 10 12 energy_eigen_values 0.01100 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00500 4 12 13 23 m_CD_hardpart 0.00100 1 13 <> ---- iteration(total, unitcell, ionic, elelctronic) = 9231 244 1 1 ---- TOTAL ENERGY FOR 9231 -TH ITER= -49.061375250733 edel = 0.295435D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.609608181084 HA= 207.293434661603 XC= -21.980947595940 LO= -494.487657653704 NL= 17.582617246571 EW= 190.921569909654 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1166, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 9231) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06200 24.03 6 1 2 17 decide_correction_vector 0.05600 21.71 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 17.05 54 3 4 20 prepare_Hloc_phi 0.03900 15.12 6 4 5 15 m_ES_Vnonlocal_W 0.03400 13.18 8 5 6 11 betar_dot_Psi 0.02300 8.91 10 6 7 8 m_XC_cal_potential 0.02300 8.91 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.81 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.65 6 9 10 22 m_CD_softpart 0.00800 3.10 1 10 Total cputime of ( 9231 )-th iteration 0.25800 / 2003.370 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9232 244 1 2 ---- TOTAL ENERGY FOR 9232 -TH ITER= -75.834852385503 edel = -0.267735D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.935971949736 HA= 287.881675777998 XC= -24.299148638021 LO= -583.950196609814 NL= 20.675275224944 EW= 190.921569909654 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 217, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9233 244 1 3 ---- TOTAL ENERGY FOR 9233 -TH ITER= -77.786763047230 edel = -0.195191D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.691955929561 HA= 282.143483046645 XC= -24.380071680428 LO= -577.767270351874 NL= 19.603570099212 EW= 190.921569909654 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9234 244 1 4 ---- TOTAL ENERGY FOR 9234 -TH ITER= -78.213741423418 edel = -0.426978D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.220978940633 HA= 279.595797329275 XC= -24.275550408568 LO= -574.566329706032 NL= 18.889792511620 EW= 190.921569909654 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9235 244 1 5 ---- TOTAL ENERGY FOR 9235 -TH ITER= -78.437473539709 edel = -0.223732D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.327385585799 HA= 276.721335206052 XC= -23.958753580241 LO= -570.074300029510 NL= 17.625289368537 EW= 190.921569909654 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9236 244 1 6 ---- TOTAL ENERGY FOR 9236 -TH ITER= -78.461061787334 edel = -0.235882D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.332089644270 HA= 276.305316173571 XC= -23.958755844760 LO= -569.659038338242 NL= 17.597756668173 EW= 190.921569909654 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9237 244 1 7 ---- TOTAL ENERGY FOR 9237 -TH ITER= -78.525580997105 edel = -0.645192D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.311752050384 HA= 273.954018975429 XC= -23.953132820928 LO= -567.255441257158 NL= 17.495652145515 EW= 190.921569909654 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9238 244 1 8 ---- TOTAL ENERGY FOR 9238 -TH ITER= -78.542658441225 edel = -0.170774D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.246147943369 HA= 273.182703330167 XC= -23.929057303217 LO= -566.400544227629 NL= 17.436521906431 EW= 190.921569909654 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 352, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9239 244 1 9 ---- TOTAL ENERGY FOR 9239 -TH ITER= -78.580700650931 edel = -0.380422D-01 : SOLVER = SUBMAT + RMM3 KI= 30.164649600140 HA= 270.655516789889 XC= -23.897116768142 LO= -563.833344610501 NL= 17.408024428029 EW= 190.921569909654 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1071, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 9239) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03200 20.13 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02700 16.98 36 2 3 11 betar_dot_Psi 0.02500 15.72 10 3 4 8 m_XC_cal_potential 0.02400 15.09 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.43 2 5 6 10 modified_gram_schmidt 0.01300 8.18 2 6 7 22 m_CD_softpart 0.00700 4.40 1 7 8 12 energy_eigen_values 0.00500 3.14 2 8 9 25 m_CD_mix_pulay 0.00100 0.63 1 9 Total cputime of ( 9239 )-th iteration 0.15900 / 2005.337 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9240 244 1 10 ---- TOTAL ENERGY FOR 9240 -TH ITER= -78.590689653651 edel = -0.998900D-02 : SOLVER = SUBMAT + RMM3 KI= 30.126216301779 HA= 269.539707513128 XC= -23.883220564557 LO= -562.689890579812 NL= 17.394927766157 EW= 190.921569909654 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 335, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9241 244 1 11 ---- TOTAL ENERGY FOR 9241 -TH ITER= -78.592987040080 edel = -0.229739D-02 : SOLVER = SUBMAT + RMM3 KI= 30.143152353011 HA= 269.594123693916 XC= -23.889433456925 LO= -562.774338488886 NL= 17.411938949150 EW= 190.921569909654 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2870, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9242 244 1 12 ---- TOTAL ENERGY FOR 9242 -TH ITER= -78.597320809881 edel = -0.433377D-02 : SOLVER = SUBMAT + RMM3 KI= 30.136807629767 HA= 268.635334121665 XC= -23.886268424640 LO= -561.822230458250 NL= 17.417466411924 EW= 190.921569909654 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3907, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9243 244 1 13 ---- TOTAL ENERGY FOR 9243 -TH ITER= -78.603796955148 edel = -0.647615D-02 : SOLVER = SUBMAT + RMM3 KI= 30.077339430802 HA= 267.242230928945 XC= -23.862276879982 LO= -560.371882422371 NL= 17.389222077805 EW= 190.921569909654 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4073, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9244 244 1 14 ---- TOTAL ENERGY FOR 9244 -TH ITER= -78.603715635513 edel = 0.813196D-04 : SOLVER = SUBMAT + RMM3 KI= 30.043830132057 HA= 266.499703382442 XC= -23.849054555709 LO= -559.588615881825 NL= 17.368851377868 EW= 190.921569909654 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2084, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9245 244 1 15 ---- TOTAL ENERGY FOR 9245 -TH ITER= -78.604669276536 edel = -0.953641D-03 : SOLVER = SUBMAT + RMM3 KI= 30.055258074714 HA= 267.023774638977 XC= -23.854264609011 LO= -560.122114616517 NL= 17.371107325647 EW= 190.921569909654 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1857, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9246 244 1 16 ---- TOTAL ENERGY FOR 9246 -TH ITER= -78.604757499858 edel = -0.882233D-04 : SOLVER = SUBMAT + RMM3 KI= 30.051362302587 HA= 266.944471158433 XC= -23.852813877627 LO= -560.040374336966 NL= 17.371027344062 EW= 190.921569909654 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9247 244 1 17 ---- TOTAL ENERGY FOR 9247 -TH ITER= -78.604787627924 edel = -0.301281D-04 : SOLVER = SUBMAT + RMM3 KI= 30.054366846326 HA= 267.020480781593 XC= -23.854321667333 LO= -560.122728767158 NL= 17.375845268994 EW= 190.921569909654 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9248 244 1 18 ---- TOTAL ENERGY FOR 9248 -TH ITER= -78.604816178815 edel = -0.285509D-04 : SOLVER = SUBMAT + RMM3 KI= 30.050371310444 HA= 266.965823163123 XC= -23.852747242206 LO= -560.063274701704 NL= 17.373441381874 EW= 190.921569909654 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9249 244 1 19 ---- TOTAL ENERGY FOR 9249 -TH ITER= -78.604824829263 edel = -0.865045D-05 : SOLVER = SUBMAT + RMM3 KI= 30.050121415100 HA= 266.966695296909 XC= -23.852585929519 LO= -560.064627479422 NL= 17.374001958016 EW= 190.921569909654 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9250 244 1 20 ---- TOTAL ENERGY FOR 9250 -TH ITER= -78.604841895836 edel = -0.170666D-04 : SOLVER = SUBMAT + RMM3 KI= 30.047906078207 HA= 266.892979164358 XC= -23.851654681582 LO= -559.988447837957 NL= 17.372805471484 EW= 190.921569909654 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9251 244 1 21 ---- TOTAL ENERGY FOR 9251 -TH ITER= -78.604843909812 edel = -0.201398D-05 : SOLVER = SUBMAT + RMM3 KI= 30.047457320736 HA= 266.862911585847 XC= -23.851495517884 LO= -559.957955687199 NL= 17.372668479034 EW= 190.921569909654 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9252 244 1 22 ---- TOTAL ENERGY FOR 9252 -TH ITER= -78.604843909873 edel = -0.604956D-10 : SOLVER = SUBMAT + RMM3 KI= 30.047238130989 HA= 266.851994444790 XC= -23.851391530301 LO= -559.946878447876 NL= 17.372623582872 EW= 190.921569909654 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.6050D-10 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.806905812083D-03 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 9252 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 3 3.830504 1.792690 9.294843 0.000078 0.000000 0.000803 0.000807 !forc 2 13 10.416977 5.378069 35.715461 -0.000078 0.000000 -0.000803 0.000807 !forc 3 12 5.802558 1.792690 34.389854 0.000189 0.000000 -0.000740 0.000764 !forc 4 2 8.444922 5.378069 10.620450 -0.000189 0.000000 0.000740 0.000764 !forc 5 1 4.326607 5.378069 12.041587 0.000170 0.000000 0.000721 0.000740 !forc 6 11 9.920874 1.792690 32.968717 -0.000170 0.000000 -0.000721 0.000740 !forc 7 4 10.523274 1.792690 9.123472 -0.000166 0.000000 0.000697 0.000716 !forc 8 14 3.724206 5.378069 35.886832 0.000166 0.000000 -0.000697 0.000716 !forc 9 6 7.022366 1.792690 6.181859 0.000033 0.000000 0.000581 0.000582 !forc 10 16 7.225115 5.378069 38.828445 -0.000033 0.000000 -0.000581 0.000582 STRESS TENSOR KI 0.0042955603 0.0000000000 0.0000093072 0.0000000000 0.0043340380 0.0000000000 0.0000093072 0.0000000000 0.0043786642 STRESS TENSOR G1 -0.0004271959 -0.0000000000 -0.0000045713 -0.0000000000 -0.0004255265 -0.0000000000 -0.0000045713 -0.0000000000 -0.0004373762 STRESS TENSOR G2 0.0003027545 0.0000000000 0.0000030301 0.0000000000 0.0003026747 0.0000000000 0.0000030301 0.0000000000 0.0003088769 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014572564 -0.0000000000 0.0000000000 -0.0000000000 -0.0014572564 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014572564 STRESS TENSOR XC -0.0015816979 -0.0000000000 -0.0000015412 -0.0000000000 -0.0015801082 -0.0000000000 -0.0000015412 -0.0000000000 -0.0015857557 STRESS TENSOR LO -0.1166501032 -0.0000000000 0.0009991368 -0.0000000000 -0.1186965463 -0.0000000000 0.0009991368 -0.0000000000 0.1122098963 STRESS TENSOR HA 0.0562030619 0.0000000000 -0.0003146338 0.0000000000 0.0570549173 0.0000000000 -0.0003146338 0.0000000000 -0.0555034224 STRESS TENSOR NL 0.0052726349 0.0000000000 -0.0000538922 0.0000000000 0.0052796597 0.0000000000 -0.0000538922 0.0000000000 0.0052420647 STRESS TENSOR EW 0.0524500502 0.0000000000 -0.0006387965 0.0000000000 0.0536201681 0.0000000000 -0.0006387965 0.0000000000 -0.0647426611 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000104938 0.0000000000 -0.0000004196 0.0000000000 0.0000121286 0.0000000000 -0.0000004196 0.0000000000 -0.0000012139 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000104938 0.0000000000 -0.0000004196 0.0000000000 0.0000121286 0.0000000000 -0.0000004196 0.0000000000 -0.0000012139 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.32660669 5.37806905 12.04158739 0.3035231 0.7500000 0.2675435 !ion 2 8.44492235 5.37806905 10.62045024 0.5912291 0.7500000 0.2360935 !ion 3 3.83050381 1.79268968 9.29484318 0.2685924 0.2500000 0.2065288 !ion 4 10.52327404 1.79268968 9.12347240 0.7363501 0.2500000 0.2029040 !ion 5 0.06465669 1.79268968 6.85789444 0.0051604 0.2500000 0.1523058 !ion 6 7.02236552 1.79268968 6.18185919 0.4913881 0.2500000 0.1374802 !ion 7 -0.00069284 5.37806905 4.19850808 0.0003442 0.7500000 0.0932429 !ion 8 7.16873246 5.37806905 3.59650533 0.5013762 0.7500000 0.0800672 !ion 9 3.38972583 5.37806905 1.30123570 0.2370377 0.7500000 0.0289903 !ion 10 10.93107595 5.37806905 1.28742575 0.7641195 0.7500000 0.0288876 !ion 11 9.92087377 1.79268968 32.96871681 0.6964769 0.2500000 0.7324565 !ion 12 5.80255811 1.79268968 34.38985396 0.4087709 0.2500000 0.7639065 !ion 13 10.41697664 5.37806905 35.71546102 0.7314076 0.7500000 0.7934712 !ion 14 3.72420641 5.37806905 35.88683180 0.2636499 0.7500000 0.7970960 !ion 15 -0.12490804 5.37806905 38.16983714 -0.0051604 0.7500000 0.8476942 !ion 16 7.22511493 5.37806905 38.82844501 0.5086119 0.7500000 0.8625198 !ion 17 -0.05955851 1.79268968 40.82922350 -0.0003442 0.2500000 0.9067571 !ion 18 7.07874800 1.79268968 41.41379887 0.4986238 0.2500000 0.9199328 !ion 19 10.85775462 1.79268968 43.70906850 0.7629623 0.2500000 0.9710097 !ion 20 3.31640450 1.79268968 43.72287845 0.2358805 0.2500000 0.9711124 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.06017697 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.010179 0.021457 0.028430 0.075739 0.087054 0.103484 ik = 2 0.034307 0.047453 0.054098 0.104201 0.105632 0.135408 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.03200 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02600 36 3 4 11 betar_dot_Psi 0.02400 10 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01500 2 6 7 10 modified_gram_schmidt 0.01300 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00500 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 23 m_CD_hardpart 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303523 0.750000 0.267544 4.3266 5.3781 12.0416 1 1 1 !** 2 0.591229 0.750000 0.236093 8.4449 5.3781 10.6205 1 1 1 !** 3 0.268592 0.250000 0.206529 3.8305 1.7927 9.2948 1 1 1 !** 4 0.736350 0.250000 0.202904 10.5233 1.7927 9.1235 1 1 1 !** 5 0.005160 0.250000 0.152306 0.0647 1.7927 6.8579 1 1 1 !** 6 0.491388 0.250000 0.137480 7.0224 1.7927 6.1819 1 1 1 !** 7 0.000344 0.750000 0.093243 -0.0007 5.3781 4.1985 1 1 1 !** 8 0.501376 0.750000 0.080067 7.1687 5.3781 3.5965 1 1 1 !** 9 0.237038 0.750000 0.028990 3.3897 5.3781 1.3012 1 1 1 !** 10 0.764119 0.750000 0.028888 10.9311 5.3781 1.2874 1 1 1 !** 11 0.696477 0.250000 0.732456 9.9209 1.7927 32.9687 1 1 1 !** 12 0.408771 0.250000 0.763907 5.8026 1.7927 34.3899 1 1 1 !** 13 0.731408 0.750000 0.793471 10.4170 5.3781 35.7155 1 1 1 !** 14 0.263650 0.750000 0.797096 3.7242 5.3781 35.8868 1 1 1 !** 15 -0.005160 0.750000 0.847694 -0.1249 5.3781 38.1698 1 1 1 !** 16 0.508612 0.750000 0.862520 7.2251 5.3781 38.8284 1 1 1 !** 17 -0.000344 0.250000 0.906757 -0.0596 1.7927 40.8292 1 1 1 !** 18 0.498624 0.250000 0.919933 7.0787 1.7927 41.4138 1 1 1 !** 19 0.762962 0.250000 0.971010 10.8578 1.7927 43.7091 1 1 1 !** 20 0.235881 0.250000 0.971112 3.3164 1.7927 43.7229 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.3077318016 -0.0000000000 -0.0174273797 b_vector -0.0000000000 7.1707587325 -0.0000000000 c_vector -0.0602513494 0.0000000000 45.0277315807 -- stress tensor obtained from iteration_unit_cell 244 -- -0.0000104938 0.0000000000 -0.0000004196 0.0000000000 0.0000121286 0.0000000000 -0.0000004196 0.0000000000 -0.0000012139 -- current cps and pos -- 4.3266066872 5.3780690493 12.0415873889 0.3035230604 0.7500000000 0.2675435021 8.4449223453 5.3780690493 10.6204502391 0.5912290930 0.7500000000 0.2360934793 3.8305038097 1.7926896831 9.2948431823 0.2685923599 0.2500000000 0.2065288150 10.5232740410 1.7926896831 9.1234723998 0.7363500675 0.2500000000 0.2029039601 0.0646566903 1.7926896831 6.8578944375 0.0051603791 0.2500000000 0.1523057931 7.0223655249 1.7926896831 6.1818591880 0.4913880824 0.2500000000 0.1374802278 -0.0006928359 5.3780690493 4.1985080840 0.0003442315 0.7500000000 0.0932428514 7.1687324571 5.3780690493 3.5965053266 0.5013762287 0.7500000000 0.0800671691 3.3897258346 5.3780690493 1.3012357050 0.2370377489 0.7500000000 0.0289902823 10.9310759482 5.3780690493 1.2874257523 0.7641194716 0.7500000000 0.0288875834 9.9208737650 1.7926896831 32.9687168121 0.6964769396 0.2500000000 0.7324564979 5.8025581069 1.7926896831 34.3898539619 0.4087709070 0.2500000000 0.7639065207 10.4169766425 5.3780690493 35.7154610186 0.7314076401 0.7500000000 0.7934711850 3.7242064112 5.3780690493 35.8868318012 0.2636499325 0.7500000000 0.7970960399 -0.1249080398 5.3780690493 38.1698371431 -0.0051603791 0.7500000000 0.8476942069 7.2251149273 5.3780690493 38.8284450130 0.5086119176 0.7500000000 0.8625197722 -0.0595585135 1.7926896831 40.8292234967 -0.0003442315 0.2500000000 0.9067571486 7.0787479951 1.7926896831 41.4137988744 0.4986237713 0.2500000000 0.9199328309 10.8577546176 1.7926896831 43.7090684960 0.7629622511 0.2500000000 0.9710097177 3.3164045040 1.7926896831 43.7228784486 0.2358805284 0.2500000000 0.9711124166 -- max. stress : 0.0000121286 -- -- force acting on the unit cell -- a_vector -0.0001501348 -0.0000000000 -0.0000059823 b_vector 0.0000000000 0.0000869711 0.0000000000 c_vector -0.0000182612 0.0000000000 -0.0000546346 !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0007427950 -0.0000000000 0.0000193006 b_vector -0.0000000000 0.0004727701 0.0000000000 c_vector 0.0000554502 0.0000000000 -0.0069370720 max: 0.0069370720 -- new lattice -- a_vector 14.3069890066 -0.0000000000 -0.0174080791 b_vector -0.0000000000 7.1712315026 -0.0000000000 c_vector -0.0601958993 0.0000000000 45.0207945086 -- new cps and pos -- 4.3263960671 5.3784236269 12.0397372785 0.3035230604 0.7500000000 0.2675435021 8.4444962747 5.3784236269 10.6188238527 0.5912290930 0.7500000000 0.2360934793 3.8303157527 1.7928078756 9.2934156611 0.2685923599 0.2500000000 0.2065288150 10.5227383349 1.7928078756 9.1220790524 0.7363500675 0.2500000000 0.2029039601 0.0646613026 1.7928078756 6.8568379809 0.0051603791 0.2500000000 0.1523057931 7.0220081475 1.7928078756 6.1809149618 0.4913880824 0.2500000000 0.1374802278 -0.0006879213 5.3784236269 4.1978612583 0.0003442315 0.7500000000 0.0932428514 7.1683644770 5.3784236269 3.5959595718 0.5013762287 0.7500000000 0.0800671691 3.3895513716 5.3784236269 1.3010391723 0.2370377489 0.7500000000 0.0289902823 10.9305099659 5.3784236269 1.2872401051 0.7641194716 0.7500000000 0.0288875834 9.9203970402 1.7928078756 32.9636491510 0.6964769396 0.2500000000 0.7324564979 5.8022968326 1.7928078756 34.3845625768 0.4087709070 0.2500000000 0.7639065207 10.4164773546 5.3784236269 35.7099707685 0.7314076401 0.7500000000 0.7934711850 3.7240547724 5.3784236269 35.8813073772 0.2636499325 0.7500000000 0.7970960399 -0.1248572019 5.3784236269 38.1639565278 -0.0051603791 0.7500000000 0.8476942069 7.2247849598 5.3784236269 38.8224714677 0.5086119176 0.7500000000 0.8625197722 -0.0595079780 1.7928078756 40.8229332504 -0.0003442315 0.2500000000 0.9067571486 7.0784286303 1.7928078756 41.4074268578 0.4986237713 0.2500000000 0.9199328309 10.8572417357 1.7928078756 43.7023472573 0.7629622511 0.2500000000 0.9710097177 3.3162831414 1.7928078756 43.7161463245 0.2358805284 0.2500000000 0.9711124166 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4392 0.0000 0.0002 14.3070 -0.0000 -0.0602 0.0000 0.8762 0.0000 -0.0000 7.1712 0.0000 0.0006 -0.0000 0.1396 -0.0174 -0.0000 45.0208 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.30700 a2= 7.17123 a3= 45.02083 a.u. a = 90.00000 b = 90.14632 g = 90.00000 deg. axis angle 19.51506 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4392 0.0000 0.0002 14.3070 -0.0000 -0.0602 0.0000 0.8762 0.0000 -0.0000 7.1712 0.0000 0.0006 -0.0000 0.1396 -0.0174 -0.0000 45.0208 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.326396067 5.378423627 12.039737279 0.000000000 2 8.444496275 5.378423627 10.618823853 0.000000000 3 3.830315753 1.792807876 9.293415661 0.000000000 4 10.522738335 1.792807876 9.122079052 0.000000000 5 0.064661303 1.792807876 6.856837981 0.000000000 6 7.022008148 1.792807876 6.180914962 0.000000000 7 -0.000687921 5.378423627 4.197861258 0.000000000 8 7.168364477 5.378423627 3.595959572 0.000000000 9 3.389551372 5.378423627 1.301039172 0.000000000 10 10.930509966 5.378423627 1.287240105 0.000000000 11 9.920397040 1.792807876 32.963649151 0.000000000 12 5.802296833 1.792807876 34.384562577 0.000000000 13 10.416477355 5.378423627 35.709970768 0.000000000 14 3.724054772 5.378423627 35.881307377 0.000000000 15 -0.124857202 5.378423627 38.163956528 0.000000000 16 7.224784960 5.378423627 38.822471468 0.000000000 17 -0.059507978 1.792807876 40.822933250 0.000000000 18 7.078428630 1.792807876 41.407426858 0.000000000 19 10.857241736 1.792807876 43.702347257 0.000000000 20 3.316283141 1.792807876 43.716146324 0.000000000 === Symmetrized internal coordinates === 1 0.303523060 0.750000000 0.267543502 2 0.591229093 0.750000000 0.236093479 3 0.268592360 0.250000000 0.206528815 4 0.736350068 0.250000000 0.202903960 5 0.005160379 0.250000000 0.152305793 6 0.491388082 0.250000000 0.137480228 7 0.000344231 0.750000000 0.093242851 8 0.501376229 0.750000000 0.080067169 9 0.237037749 0.750000000 0.028990282 10 0.764119472 0.750000000 0.028887583 11 0.696476940 0.250000000 0.732456498 12 0.408770907 0.250000000 0.763906521 13 0.731407640 0.750000000 0.793471185 14 0.263649932 0.750000000 0.797096040 15 -0.005160379 0.750000000 0.847694207 16 0.508611918 0.750000000 0.862519772 17 -0.000344231 0.250000000 0.906757149 18 0.498623771 0.250000000 0.919932831 19 0.762962251 0.250000000 0.971009718 20 0.235880528 0.250000000 0.971112417 === Lattice parameters === a ,b ,c = 14.30699960 7.17123150 45.02083475 Bohr alpha,beta,gamma = 90.00000000 90.14632316 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 3.5856 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 3.5856 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 58 KNXP,KNYP,KNZP = 19 10 58 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 58 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5011 39937 39937 !pwBS kgp_reduced = 39937 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 39937 !kgp = 39937 !kgp_reduced = 39937 !|| ista_kngp, iend_kngp = 1, 1997, mp_kngp = 1997, kngp = 39937 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 777 n_rGpv = 19 10 58 mmdim = 38 20 116 !pwBS: g_list size = 38 20 116 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 220500608 179208896 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 179209088 216386304 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1097 -0.3286 0.0696 -0.2500 -0.3750 0.5000 0.5000 2 -0.1097 -0.1095 0.0696 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5014 5014 6189 !# JJT(=sum(iba)) = 9972 MEAN GRV = 3.99955569 !# pwbs kg_gamma = 0 ! iba( 1) = 4958, nbase( 4958, 1) = 6189 ! iba( 2) = 5014, nbase( 5014, 2) = 5683 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 1997, mp_kgpm = 1997, kgpm = 39937 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4958 <> !|| ik = 2 iba( 2) = 5014 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002067070759 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2067070759D-02 alf = 2.166667 aamin = 13.000000 ! kg = 39937 newldg = 13285 Ewald sum = 0.190871746869D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.84200 1 1 2 8 m_XC_cal_potential 0.08700 4 2 3 15 m_ES_Vnonlocal_W 0.03200 8 3 4 13 m_ES_WF_in_Rspace(1) 0.03000 42 4 5 11 betar_dot_Psi 0.03000 12 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 16 evolve_WFs_in_subspace 0.01500 2 8 9 10 modified_gram_schmidt 0.01500 4 9 10 4 m_PP_local_part 0.01300 1 10 11 12 energy_eigen_values 0.01100 4 11 12 22 m_CD_softpart 0.00700 1 12 13 23 m_CD_hardpart 0.00100 1 13 14 25 m_CD_mix_pulay 0.00100 1 14 15 7 m_CD_initial_CD_by_Gauss_func_kt 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 9253 245 1 1 ---- TOTAL ENERGY FOR 9253 -TH ITER= -49.267715257682 edel = 0.293371D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.532190899207 HA= 204.106372055731 XC= -22.012922016144 LO= -491.435589310263 NL= 17.670486244377 EW= 190.871746869410 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 743, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 9253) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.57 6 1 2 17 decide_correction_vector 0.05600 21.79 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.34 54 3 4 15 m_ES_Vnonlocal_W 0.04200 16.34 8 4 5 20 prepare_Hloc_phi 0.03700 14.40 6 5 6 11 betar_dot_Psi 0.03000 11.67 10 6 7 8 m_XC_cal_potential 0.02400 9.34 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.06 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00800 3.11 6 9 10 22 m_CD_softpart 0.00700 2.72 1 10 Total cputime of ( 9253 )-th iteration 0.25700 / 2008.743 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9254 245 1 2 ---- TOTAL ENERGY FOR 9254 -TH ITER= -76.085470077024 edel = -0.268178D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.641473855842 HA= 284.946073975677 XC= -24.225733722490 LO= -580.910045711185 NL= 20.591555364638 EW= 190.871746869410 PC= 0.000000000000 EN= -0.000540708916 PHYSICALLY CORRECT ENERGY = -76.085199722566 ### Warning(4202): Number of <> = 89, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9255 245 1 3 ---- TOTAL ENERGY FOR 9255 -TH ITER= -77.776918970861 edel = -0.169145D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.611821317640 HA= 283.699947773269 XC= -24.367162229590 LO= -579.202034559614 NL= 19.608761858023 EW= 190.871746869410 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9256 245 1 4 ---- TOTAL ENERGY FOR 9256 -TH ITER= -78.194216717828 edel = -0.417298D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.194471396600 HA= 280.809605821749 XC= -24.271101737564 LO= -575.697953322535 NL= 18.899014254511 EW= 190.871746869410 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9257 245 1 5 ---- TOTAL ENERGY FOR 9257 -TH ITER= -78.426530452005 edel = -0.232314D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.317824951465 HA= 277.090715864866 XC= -23.956739846549 LO= -570.375709785518 NL= 17.625631494321 EW= 190.871746869410 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9258 245 1 6 ---- TOTAL ENERGY FOR 9258 -TH ITER= -78.458178176407 edel = -0.316477D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.328520104760 HA= 276.371467578955 XC= -23.958175862306 LO= -569.670244884272 NL= 17.598508017046 EW= 190.871746869410 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9259 245 1 7 ---- TOTAL ENERGY FOR 9259 -TH ITER= -78.527682463492 edel = -0.695043D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.323903406786 HA= 273.787180390787 XC= -23.958348798984 LO= -567.058785752396 NL= 17.506621420904 EW= 190.871746869410 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9260 245 1 8 ---- TOTAL ENERGY FOR 9260 -TH ITER= -78.540985990432 edel = -0.133035D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.281539180942 HA= 273.195122410247 XC= -23.942435401486 LO= -566.409755853931 NL= 17.462796804385 EW= 190.871746869410 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9261 245 1 9 ---- TOTAL ENERGY FOR 9261 -TH ITER= -78.572672125788 edel = -0.316861D-01 : SOLVER = SUBMAT + RMM3 KI= 30.187982538117 HA= 271.271008459672 XC= -23.905115338885 LO= -564.426211092375 NL= 17.427916438272 EW= 190.871746869410 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 833, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 9261) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03900 24.68 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03100 19.62 36 2 3 11 betar_dot_Psi 0.02800 17.72 10 3 4 8 m_XC_cal_potential 0.02300 14.56 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.23 2 5 6 22 m_CD_softpart 0.00700 4.43 1 6 7 12 energy_eigen_values 0.00600 3.80 2 7 8 10 modified_gram_schmidt 0.00400 2.53 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 9261 )-th iteration 0.15800 / 2010.706 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9262 245 1 10 ---- TOTAL ENERGY FOR 9262 -TH ITER= -78.584951849781 edel = -0.122797D-01 : SOLVER = SUBMAT + RMM3 KI= 30.134880609013 HA= 270.030663280490 XC= -23.885693619304 LO= -563.136566290962 NL= 17.400017301572 EW= 190.871746869410 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 496, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9263 245 1 11 ---- TOTAL ENERGY FOR 9263 -TH ITER= -78.592478675871 edel = -0.752683D-02 : SOLVER = SUBMAT + RMM3 KI= 30.134188018569 HA= 269.558139202927 XC= -23.886479688050 LO= -562.673102189588 NL= 17.403029110862 EW= 190.871746869410 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3376, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9264 245 1 12 ---- TOTAL ENERGY FOR 9264 -TH ITER= -78.598619130924 edel = -0.614046D-02 : SOLVER = SUBMAT + RMM3 KI= 30.126003098007 HA= 267.942563964998 XC= -23.883598388360 LO= -561.063653931789 NL= 17.408319256811 EW= 190.871746869410 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3954, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9265 245 1 13 ---- TOTAL ENERGY FOR 9265 -TH ITER= -78.603272948511 edel = -0.465382D-02 : SOLVER = SUBMAT + RMM3 KI= 30.093561874045 HA= 267.023716565721 XC= -23.869074663021 LO= -560.121801443433 NL= 17.398577848766 EW= 190.871746869410 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3748, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9266 245 1 14 ---- TOTAL ENERGY FOR 9266 -TH ITER= -78.603414730207 edel = -0.141782D-03 : SOLVER = SUBMAT + RMM3 KI= 30.059222465250 HA= 266.590386075636 XC= -23.854147165738 LO= -559.648628820024 NL= 17.378005845258 EW= 190.871746869410 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2584, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9267 245 1 15 ---- TOTAL ENERGY FOR 9267 -TH ITER= -78.604267864640 edel = -0.853134D-03 : SOLVER = SUBMAT + RMM3 KI= 30.063804940302 HA= 266.908133015451 XC= -23.858014264978 LO= -559.964221740656 NL= 17.374283315831 EW= 190.871746869410 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1622, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 9267) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03800 23.17 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02800 17.07 36 2 3 11 betar_dot_Psi 0.02800 17.07 10 3 4 8 m_XC_cal_potential 0.02400 14.63 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.54 2 5 6 10 modified_gram_schmidt 0.00900 5.49 2 6 7 22 m_CD_softpart 0.00700 4.27 1 7 8 12 energy_eigen_values 0.00500 3.05 2 8 9 25 m_CD_mix_pulay 0.00100 0.61 1 9 Total cputime of ( 9267 )-th iteration 0.16400 / 2011.663 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9268 245 1 16 ---- TOTAL ENERGY FOR 9268 -TH ITER= -78.604422952824 edel = -0.155088D-03 : SOLVER = SUBMAT + RMM3 KI= 30.061053662371 HA= 267.102932007384 XC= -23.856746203715 LO= -560.158053349319 NL= 17.374644061045 EW= 190.871746869410 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 9268) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.16 8 1 2 11 betar_dot_Psi 0.02900 18.24 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 17.61 36 3 4 8 m_XC_cal_potential 0.02400 15.09 2 4 5 16 evolve_WFs_in_subspace 0.01200 7.55 2 5 6 22 m_CD_softpart 0.00700 4.40 1 6 7 12 energy_eigen_values 0.00500 3.14 2 7 8 10 modified_gram_schmidt 0.00400 2.52 2 8 9 25 m_CD_mix_pulay 0.00100 0.63 1 9 Total cputime of ( 9268 )-th iteration 0.15900 / 2011.822 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9269 245 1 17 ---- TOTAL ENERGY FOR 9269 -TH ITER= -78.604748144278 edel = -0.325191D-03 : SOLVER = SUBMAT + RMM3 KI= 30.055102154841 HA= 267.020902992822 XC= -23.854607441333 LO= -560.072218110246 NL= 17.374325390227 EW= 190.871746869410 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9270 245 1 18 ---- TOTAL ENERGY FOR 9270 -TH ITER= -78.604778985887 edel = -0.308416D-04 : SOLVER = SUBMAT + RMM3 KI= 30.049686755348 HA= 266.935456171769 XC= -23.852460365610 LO= -559.982172661598 NL= 17.372964244794 EW= 190.871746869410 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9271 245 1 19 ---- TOTAL ENERGY FOR 9271 -TH ITER= -78.604812513938 edel = -0.335281D-04 : SOLVER = SUBMAT + RMM3 KI= 30.050833534395 HA= 266.938033630163 XC= -23.852914840196 LO= -559.986330600211 NL= 17.373818892500 EW= 190.871746869410 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9272 245 1 20 ---- TOTAL ENERGY FOR 9272 -TH ITER= -78.604839944569 edel = -0.274306D-04 : SOLVER = SUBMAT + RMM3 KI= 30.048994868566 HA= 266.827364091457 XC= -23.852138696907 LO= -559.873571095805 NL= 17.372764018710 EW= 190.871746869410 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9273 245 1 21 ---- TOTAL ENERGY FOR 9273 -TH ITER= -78.604841557422 edel = -0.161285D-05 : SOLVER = SUBMAT + RMM3 KI= 30.049037269493 HA= 266.804785570037 XC= -23.852157851170 LO= -559.851291091771 NL= 17.373037676580 EW= 190.871746869410 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9274 245 1 22 ---- TOTAL ENERGY FOR 9274 -TH ITER= -78.604842496974 edel = -0.939552D-06 : SOLVER = SUBMAT + RMM3 KI= 30.049073278421 HA= 266.804216879704 XC= -23.852148933835 LO= -559.850923352752 NL= 17.373192762078 EW= 190.871746869410 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9275 245 1 23 ---- TOTAL ENERGY FOR 9275 -TH ITER= -78.604843052961 edel = -0.555987D-06 : SOLVER = SUBMAT + RMM3 KI= 30.049191401427 HA= 266.809674812287 XC= -23.852198259952 LO= -559.856505132717 NL= 17.373247256584 EW= 190.871746869410 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9276 245 1 24 ---- TOTAL ENERGY FOR 9276 -TH ITER= -78.604843509460 edel = -0.456500D-06 : SOLVER = SUBMAT + RMM3 KI= 30.049296829800 HA= 266.821212057866 XC= -23.852237673609 LO= -559.868167395777 NL= 17.373305802849 EW= 190.871746869410 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9277 245 1 25 ---- TOTAL ENERGY FOR 9277 -TH ITER= -78.604843619829 edel = -0.110369D-06 : SOLVER = SUBMAT + RMM3 KI= 30.049214964061 HA= 266.819713471969 XC= -23.852202569239 LO= -559.866558552661 NL= 17.373242196631 EW= 190.871746869410 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9278 245 1 26 ---- TOTAL ENERGY FOR 9278 -TH ITER= -78.604843627604 edel = -0.777517D-08 : SOLVER = SUBMAT + RMM3 KI= 30.049260128583 HA= 266.826098595264 XC= -23.852219920496 LO= -559.872959374022 NL= 17.373230073657 EW= 190.871746869410 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9279 245 1 27 ---- TOTAL ENERGY FOR 9279 -TH ITER= -78.604843692255 edel = -0.646508D-07 : SOLVER = SUBMAT + RMM3 KI= 30.049234756470 HA= 266.825428150206 XC= -23.852210209900 LO= -559.872264495623 NL= 17.373221237183 EW= 190.871746869410 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9280 245 1 28 ---- TOTAL ENERGY FOR 9280 -TH ITER= -78.604843744239 edel = -0.519841D-07 : SOLVER = SUBMAT + RMM3 KI= 30.049168038967 HA= 266.821192968850 XC= -23.852184538066 LO= -559.867983993304 NL= 17.373216909903 EW= 190.871746869410 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9281 245 1 29 ---- TOTAL ENERGY FOR 9281 -TH ITER= -78.604843759248 edel = -0.150089D-07 : SOLVER = SUBMAT + RMM3 KI= 30.049174356102 HA= 266.821619379629 XC= -23.852187049014 LO= -559.868417766883 NL= 17.373220451508 EW= 190.871746869410 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9282 245 1 30 ---- TOTAL ENERGY FOR 9282 -TH ITER= -78.604843769078 edel = -0.983019D-08 : SOLVER = SUBMAT + RMM3 KI= 30.049181258945 HA= 266.821392237336 XC= -23.852189689069 LO= -559.868198493889 NL= 17.373224048189 EW= 190.871746869410 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9283 245 1 31 ---- TOTAL ENERGY FOR 9283 -TH ITER= -78.604843772768 edel = -0.368948D-08 : SOLVER = SUBMAT + RMM3 KI= 30.049167231873 HA= 266.820586463956 XC= -23.852184230274 LO= -559.867378027818 NL= 17.373217920084 EW= 190.871746869410 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9284 245 1 32 ---- TOTAL ENERGY FOR 9284 -TH ITER= -78.604843774123 edel = -0.135535D-08 : SOLVER = SUBMAT + RMM3 KI= 30.049158389909 HA= 266.820475882571 XC= -23.852180622997 LO= -559.867254578182 NL= 17.373210285166 EW= 190.871746869410 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1355D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 9284 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.326396 5.378424 12.039737 -0.000045 0.000000 0.001022 0.001023 !forc 2 11 9.920397 1.792808 32.963649 0.000045 0.000000 -0.001022 0.001023 !forc 3 2 8.444496 5.378424 10.618824 0.000026 0.000000 0.000881 0.000882 !forc 4 12 5.802297 1.792808 34.384563 -0.000026 0.000000 -0.000881 0.000882 !forc 5 3 3.830316 1.792808 9.293416 -0.000032 0.000000 0.000839 0.000839 !forc 6 13 10.416477 5.378424 35.709971 0.000032 0.000000 -0.000839 0.000839 !forc 7 4 10.522738 1.792808 9.122079 -0.000036 0.000000 0.000794 0.000795 !forc 8 14 3.724055 5.378424 35.881307 0.000036 0.000000 -0.000794 0.000795 !forc 9 5 0.064661 1.792808 6.856838 -0.000020 0.000000 0.000547 0.000547 !forc 10 15 -0.124857 5.378424 38.163957 0.000020 0.000000 -0.000547 0.000547 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 39937 newldg = 13285 Ewald sum = 0.190664968318D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 9284) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03900 19.12 8 1 2 11 betar_dot_Psi 0.03600 17.65 12 2 3 8 m_XC_cal_potential 0.03500 17.16 3 3 4 13 m_ES_WF_in_Rspace(1) 0.03100 15.20 42 4 5 26 m_Force_term_drv_of_flmt 0.01400 6.86 1 5 6 16 evolve_WFs_in_subspace 0.01300 6.37 2 6 7 12 energy_eigen_values 0.00900 4.41 4 7 8 22 m_CD_softpart 0.00700 3.43 1 8 9 10 modified_gram_schmidt 0.00600 2.94 4 9 10 6 m_IS_structure_factor 0.00100 0.49 1 10 Total cputime of ( 9284 )-th iteration 0.20400 / 2014.415 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9285 245 2 1 ---- TOTAL ENERGY FOR 9285 -TH ITER= -78.604870639802 edel = -0.268657D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.045589141534 HA= 266.614881433080 XC= -23.850706211912 LO= -559.451641143565 NL= 17.372037822906 EW= 190.664968318156 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 9285) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05900 22.87 6 1 2 17 decide_correction_vector 0.05400 20.93 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04000 15.50 54 3 4 15 m_ES_Vnonlocal_W 0.04000 15.50 8 4 5 20 prepare_Hloc_phi 0.03900 15.12 6 5 6 11 betar_dot_Psi 0.02900 11.24 10 6 7 8 m_XC_cal_potential 0.02300 8.91 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.04 2 8 9 22 m_CD_softpart 0.00800 3.10 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.33 6 10 Total cputime of ( 9285 )-th iteration 0.25800 / 2014.673 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9286 245 2 2 ---- TOTAL ENERGY FOR 9286 -TH ITER= -78.604870695520 edel = -0.557180D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.045484558023 HA= 266.606059553653 XC= -23.850673076394 LO= -559.442884646869 NL= 17.372174597911 EW= 190.664968318156 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9287 245 2 3 ---- TOTAL ENERGY FOR 9287 -TH ITER= -78.604870809383 edel = -0.113864D-06 : SOLVER = SUBMAT + RMM3 KI= 30.045548314694 HA= 266.608471387746 XC= -23.850700006239 LO= -559.445382128755 NL= 17.372223305015 EW= 190.664968318156 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 9287) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03900 24.53 8 1 2 11 betar_dot_Psi 0.03000 18.87 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 16.98 36 3 4 8 m_XC_cal_potential 0.02300 14.47 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.18 2 5 6 22 m_CD_softpart 0.00700 4.40 1 6 7 10 modified_gram_schmidt 0.00400 2.52 2 7 8 12 energy_eigen_values 0.00400 2.52 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 9287 )-th iteration 0.15900 / 2015.089 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9288 245 2 4 ---- TOTAL ENERGY FOR 9288 -TH ITER= -78.604870889727 edel = -0.803439D-07 : SOLVER = SUBMAT + RMM3 KI= 30.045601632810 HA= 266.611220546540 XC= -23.850718713290 LO= -559.448189990409 NL= 17.372247316465 EW= 190.664968318156 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9289 245 2 5 ---- TOTAL ENERGY FOR 9289 -TH ITER= -78.604870947272 edel = -0.575453D-07 : SOLVER = SUBMAT + RMM3 KI= 30.045688271741 HA= 266.616403354088 XC= -23.850750992763 LO= -559.453486690881 NL= 17.372306792387 EW= 190.664968318156 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9290 245 2 6 ---- TOTAL ENERGY FOR 9290 -TH ITER= -78.604870949657 edel = -0.238468D-08 : SOLVER = SUBMAT + RMM3 KI= 30.045686490100 HA= 266.616338802688 XC= -23.850749265945 LO= -559.453422993557 NL= 17.372307698901 EW= 190.664968318156 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9291 245 2 7 ---- TOTAL ENERGY FOR 9291 -TH ITER= -78.604870949993 edel = -0.336428D-09 : SOLVER = SUBMAT + RMM3 KI= 30.045690152199 HA= 266.616477007428 XC= -23.850750104466 LO= -559.453570527351 NL= 17.372314204041 EW= 190.664968318156 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.3364D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.970340369149D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 9291 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.326239 5.378424 12.043316 -0.000027 0.000000 0.000970 0.000970 !forc 2 11 9.920554 1.792808 32.960071 0.000027 0.000000 -0.000970 0.000970 !forc 3 2 8.444589 5.378424 10.621909 -0.000010 0.000000 0.000862 0.000862 !forc 4 12 5.802205 1.792808 34.381477 0.000010 0.000000 -0.000862 0.000862 !forc 5 3 3.830204 1.792808 9.296351 -0.000001 0.000000 0.000780 0.000780 !forc 6 13 10.416589 5.378424 35.707035 0.000001 0.000000 -0.000780 0.000780 !forc 7 4 10.522613 1.792808 9.124860 -0.000031 0.000000 0.000725 0.000725 !forc 8 14 3.724180 5.378424 35.878527 0.000031 0.000000 -0.000725 0.000725 !forc 9 5 0.064591 1.792808 6.858752 -0.000021 0.000000 0.000559 0.000560 !forc 10 15 -0.124787 5.378424 38.162042 0.000021 0.000000 -0.000559 0.000560 STRESS TENSOR KI 0.0042961583 -0.0000000000 0.0000093316 -0.0000000000 0.0043342444 -0.0000000000 0.0000093316 -0.0000000000 0.0043790116 STRESS TENSOR G1 -0.0004272743 0.0000000000 -0.0000045725 0.0000000000 -0.0004256008 0.0000000000 -0.0000045725 0.0000000000 -0.0004374420 STRESS TENSOR G2 0.0003028127 -0.0000000000 0.0000030312 -0.0000000000 0.0003027300 -0.0000000000 0.0000030312 -0.0000000000 0.0003089269 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014574471 0.0000000000 0.0000000000 0.0000000000 -0.0014574471 0.0000000000 -0.0000000000 0.0000000000 -0.0014574471 STRESS TENSOR XC -0.0015819087 0.0000000000 -0.0000015413 0.0000000000 -0.0015803179 0.0000000000 -0.0000015413 0.0000000000 -0.0015859622 STRESS TENSOR LO -0.1165593986 -0.0000000000 0.0009987369 -0.0000000000 -0.1186055030 -0.0000000000 0.0009987369 -0.0000000000 0.1121085107 STRESS TENSOR HA 0.0561602564 0.0000000000 -0.0003144232 0.0000000000 0.0570117151 0.0000000000 -0.0003144232 0.0000000000 -0.0554511390 STRESS TENSOR NL 0.0052731299 0.0000000000 -0.0000538440 0.0000000000 0.0052802445 -0.0000000000 -0.0000538440 -0.0000000000 0.0052427851 STRESS TENSOR EW 0.0524011633 0.0000000000 -0.0006386164 0.0000000000 0.0535714385 0.0000000000 -0.0006386164 0.0000000000 -0.0646948085 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000105996 0.0000000000 -0.0000003562 0.0000000000 0.0000118217 0.0000000000 -0.0000003562 0.0000000000 -0.0000016023 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000105996 0.0000000000 -0.0000003562 0.0000000000 0.0000118217 0.0000000000 -0.0000003562 0.0000000000 -0.0000016023 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.32623919 5.37842363 12.04331557 0.3035124 0.7500000 0.2676230 !ion 2 8.44458857 5.37842363 10.62190910 0.5912358 0.7500000 0.2361620 !ion 3 3.83020400 1.79280788 9.29635149 0.2685848 0.2500000 0.2065940 !ion 4 10.52261282 1.79280788 9.12485968 0.7363416 0.2500000 0.2029657 !ion 5 0.06459112 1.79280788 6.85875239 0.0051557 0.2500000 0.1523483 !ion 6 7.02195463 1.79280788 6.18255966 0.4913845 0.2500000 0.1375168 !ion 7 -0.00071492 5.37842363 4.19927918 0.0003425 0.7500000 0.0932743 !ion 8 7.16831832 5.37842363 3.59712173 0.5013731 0.7500000 0.0800930 !ion 9 3.38945942 5.37842363 1.30126610 0.2370313 0.7500000 0.0289953 !ion 10 10.93056442 5.37842363 1.28744829 0.7641233 0.7500000 0.0288922 !ion 11 9.92055392 1.79280788 32.96007086 0.6964876 0.2500000 0.7323770 !ion 12 5.80220453 1.79280788 34.38147733 0.4087642 0.2500000 0.7638380 !ion 13 10.41658910 5.37842363 35.70703494 0.7314152 0.7500000 0.7934060 !ion 14 3.72418029 5.37842363 35.87852675 0.2636584 0.7500000 0.7970343 !ion 15 -0.12478702 5.37842363 38.16204212 -0.0051557 0.7500000 0.8476517 !ion 16 7.22483847 5.37842363 38.82082677 0.5086155 0.7500000 0.8624832 !ion 17 -0.05948098 1.79280788 40.82151533 -0.0003425 0.2500000 0.9067257 !ion 18 7.07847479 1.79280788 41.40626470 0.4986269 0.2500000 0.9199070 !ion 19 10.85733369 1.79280788 43.70212033 0.7629687 0.2500000 0.9710047 !ion 20 3.31622868 1.79280788 43.71593814 0.2358767 0.2500000 0.9711078 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.06379879 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.010160 0.021447 0.028414 0.075735 0.087056 0.103432 ik = 2 0.034270 0.047430 0.054067 0.104162 0.105602 0.134988 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.03900 8 2 3 11 betar_dot_Psi 0.03000 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02600 36 4 5 26 m_Force_term_drv_of_flmt 0.01500 1 5 6 16 evolve_WFs_in_subspace 0.01300 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00400 2 8 9 10 modified_gram_schmidt 0.00400 2 9 10 28 m_Force_term_Elocal_and_Epc 0.00100 1 10 11 30 m_CD_wd_chgq 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303512 0.750000 0.267623 4.3262 5.3784 12.0433 1 1 1 !** 2 0.591236 0.750000 0.236162 8.4446 5.3784 10.6219 1 1 1 !** 3 0.268585 0.250000 0.206594 3.8302 1.7928 9.2964 1 1 1 !** 4 0.736342 0.250000 0.202966 10.5226 1.7928 9.1249 1 1 1 !** 5 0.005156 0.250000 0.152348 0.0646 1.7928 6.8588 1 1 1 !** 6 0.491384 0.250000 0.137517 7.0220 1.7928 6.1826 1 1 1 !** 7 0.000342 0.750000 0.093274 -0.0007 5.3784 4.1993 1 1 1 !** 8 0.501373 0.750000 0.080093 7.1683 5.3784 3.5971 1 1 1 !** 9 0.237031 0.750000 0.028995 3.3895 5.3784 1.3013 1 1 1 !** 10 0.764123 0.750000 0.028892 10.9306 5.3784 1.2874 1 1 1 !** 11 0.696488 0.250000 0.732377 9.9206 1.7928 32.9601 1 1 1 !** 12 0.408764 0.250000 0.763838 5.8022 1.7928 34.3815 1 1 1 !** 13 0.731415 0.750000 0.793406 10.4166 5.3784 35.7070 1 1 1 !** 14 0.263658 0.750000 0.797034 3.7242 5.3784 35.8785 1 1 1 !** 15 -0.005156 0.750000 0.847652 -0.1248 5.3784 38.1620 1 1 1 !** 16 0.508616 0.750000 0.862483 7.2248 5.3784 38.8208 1 1 1 !** 17 -0.000342 0.250000 0.906726 -0.0595 1.7928 40.8215 1 1 1 !** 18 0.498627 0.250000 0.919907 7.0785 1.7928 41.4063 1 1 1 !** 19 0.762969 0.250000 0.971005 10.8573 1.7928 43.7021 1 1 1 !** 20 0.235877 0.250000 0.971108 3.3162 1.7928 43.7159 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.3069890066 -0.0000000000 -0.0174080791 b_vector -0.0000000000 7.1712315026 -0.0000000000 c_vector -0.0601958993 0.0000000000 45.0207945086 -- stress tensor obtained from iteration_unit_cell 245 -- -0.0000105996 0.0000000000 -0.0000003562 0.0000000000 0.0000118217 0.0000000000 -0.0000003562 0.0000000000 -0.0000016023 -- current cps and pos -- 4.3262391922 5.3784236269 12.0433155734 0.3035124299 0.7500000000 0.2676229790 8.4445885742 5.3784236269 10.6219090972 0.5912358327 0.7500000000 0.2361620112 3.8302040048 1.7928078756 9.2963514863 0.2685848235 0.2500000000 0.2065940225 10.5226128206 1.7928078756 9.1248596778 0.7363415545 0.2500000000 0.2029657199 0.0645911194 1.7928078756 6.8587523855 0.0051556525 0.2500000000 0.1523483139 7.0219546341 1.7928078756 6.1825596618 0.4913844958 0.2500000000 0.1375167584 -0.0007149154 5.3784236269 4.1992791834 0.0003424772 0.7500000000 0.0932743456 7.1683183190 5.3784236269 3.5971217323 0.5013731111 0.7500000000 0.0800929818 3.3894594201 5.3784236269 1.3012660963 0.2370313431 0.7500000000 0.0289953203 10.9305644246 5.3784236269 1.2874482856 0.7641232975 0.7500000000 0.0288922090 9.9205539151 1.7928078756 32.9600708561 0.6964875701 0.2500000000 0.7323770210 5.8022045331 1.7928078756 34.3814773323 0.4087641673 0.2500000000 0.7638379888 10.4165891026 5.3784236269 35.7070349433 0.7314151765 0.7500000000 0.7934059775 3.7241802867 5.3784236269 35.8785267518 0.2636584455 0.7500000000 0.7970342801 -0.1247870187 5.3784236269 38.1620421231 -0.0051556525 0.7500000000 0.8476516861 7.2248384733 5.3784236269 38.8208267678 0.5086155042 0.7500000000 0.8624832416 -0.0594809839 1.7928078756 40.8215153253 -0.0003424772 0.2500000000 0.9067256544 7.0784747884 1.7928078756 41.4062646973 0.4986268889 0.2500000000 0.9199070182 10.8573336872 1.7928078756 43.7021203332 0.7629686569 0.2500000000 0.9710046797 3.3162286827 1.7928078756 43.7159381439 0.2358767025 0.2500000000 0.9711077910 -- max. stress : 0.0000118217 -- -- force acting on the unit cell -- a_vector -0.0001516423 -0.0000000000 -0.0000050689 b_vector 0.0000000000 0.0000847761 0.0000000000 c_vector -0.0000154005 0.0000000000 -0.0000721176 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0008407258 -0.0000000000 0.0000284849 b_vector -0.0000000000 0.0005385777 0.0000000000 c_vector 0.0000826545 0.0000000000 -0.0086795190 max: 0.0086795190 -- new lattice -- a_vector 14.3061482808 -0.0000000000 -0.0173795942 b_vector -0.0000000000 7.1717700802 -0.0000000000 c_vector -0.0601132447 0.0000000000 45.0121149897 -- new cps and pos -- 4.3260061417 5.3788275602 12.0410013802 0.3035124299 0.7500000000 0.2676229790 8.4441110269 5.3788275602 10.6198761659 0.5912358327 0.7500000000 0.2361620112 3.8299952745 1.7929425201 9.2945660002 0.2685848235 0.2500000000 0.2065940225 10.5220105353 1.7929425201 9.1231190075 0.7363415545 0.2500000000 0.2029657199 0.0645993772 1.7929425201 6.8574302223 0.0051556525 0.2500000000 0.1523483139 7.0215528808 1.7929425201 6.1813800795 0.4913844958 0.2500000000 0.1375167584 -0.0007074937 5.3788275602 4.1984696167 0.0003424772 0.7500000000 0.0932743456 7.1679034217 5.3788275602 3.5964408453 0.5013731111 0.7500000000 0.0800929818 3.3892625383 5.3788275602 1.3010211827 0.2370313431 0.7500000000 0.0289953203 10.9299243945 5.3788275602 1.2872192811 0.7641232975 0.7500000000 0.0288922090 9.9200288944 1.7929425201 32.9537340152 0.6964875701 0.2500000000 0.7323770210 5.8019240092 1.7929425201 34.3748592296 0.4087641673 0.2500000000 0.7638379888 10.4160397616 5.3788275602 35.7001693953 0.7314151765 0.7500000000 0.7934059775 3.7240245007 5.3788275602 35.8716163879 0.2636584455 0.7500000000 0.7970342801 -0.1247126220 5.3788275602 38.1546847674 -0.0051556525 0.7500000000 0.8476516861 7.2244821553 5.3788275602 38.8133553160 0.5086155042 0.7500000000 0.8624832416 -0.0594057510 1.7929425201 40.8136453730 -0.0003424772 0.2500000000 0.9067256544 7.0781316144 1.7929425201 41.3982945502 0.4986268889 0.2500000000 0.9199070182 10.8567724978 1.7929425201 43.6937142128 0.7629686569 0.2500000000 0.9710046797 3.3161106416 1.7929425201 43.7075161143 0.2358767025 0.2500000000 0.9711077910 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4392 0.0000 0.0002 14.3061 -0.0000 -0.0601 0.0000 0.8761 0.0000 -0.0000 7.1718 0.0000 0.0006 -0.0000 0.1396 -0.0174 -0.0000 45.0121 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.30616 a2= 7.17177 a3= 45.01216 a.u. a = 90.00000 b = 90.14612 g = 90.00000 deg. axis angle 19.51804 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4392 0.0000 0.0002 14.3061 -0.0000 -0.0601 0.0000 0.8761 0.0000 -0.0000 7.1718 0.0000 0.0006 -0.0000 0.1396 -0.0174 -0.0000 45.0121 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.326006142 5.378827560 12.041001380 0.000000000 2 8.444111027 5.378827560 10.619876166 0.000000000 3 3.829995275 1.792942520 9.294566000 0.000000000 4 10.522010535 1.792942520 9.123119008 0.000000000 5 0.064599377 1.792942520 6.857430222 0.000000000 6 7.021552881 1.792942520 6.181380079 0.000000000 7 -0.000707494 5.378827560 4.198469617 0.000000000 8 7.167903422 5.378827560 3.596440845 0.000000000 9 3.389262538 5.378827560 1.301021183 0.000000000 10 10.929924395 5.378827560 1.287219281 0.000000000 11 9.920028894 1.792942520 32.953734015 0.000000000 12 5.801924009 1.792942520 34.374859230 0.000000000 13 10.416039762 5.378827560 35.700169395 0.000000000 14 3.724024501 5.378827560 35.871616388 0.000000000 15 -0.124712622 5.378827560 38.154684767 0.000000000 16 7.224482155 5.378827560 38.813355316 0.000000000 17 -0.059405751 1.792942520 40.813645373 0.000000000 18 7.078131614 1.792942520 41.398294550 0.000000000 19 10.856772498 1.792942520 43.693714213 0.000000000 20 3.316110642 1.792942520 43.707516114 0.000000000 === Symmetrized internal coordinates === 1 0.303512430 0.750000000 0.267622979 2 0.591235833 0.750000000 0.236162011 3 0.268584824 0.250000000 0.206594022 4 0.736341554 0.250000000 0.202965720 5 0.005155652 0.250000000 0.152348314 6 0.491384496 0.250000000 0.137516758 7 0.000342477 0.750000000 0.093274346 8 0.501373111 0.750000000 0.080092982 9 0.237031343 0.750000000 0.028995320 10 0.764123298 0.750000000 0.028892209 11 0.696487570 0.250000000 0.732377021 12 0.408764167 0.250000000 0.763837989 13 0.731415176 0.750000000 0.793405978 14 0.263658446 0.750000000 0.797034280 15 -0.005155652 0.750000000 0.847651686 16 0.508615504 0.750000000 0.862483242 17 -0.000342477 0.250000000 0.906725654 18 0.498626889 0.250000000 0.919907018 19 0.762968657 0.250000000 0.971004680 20 0.235876702 0.250000000 0.971107791 === Lattice parameters === a ,b ,c = 14.30615884 7.17177008 45.01215513 Bohr alpha,beta,gamma = 90.00000000 90.14612274 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 3.5859 0.0000 1.0000 0.0000 0.5000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 3.5859 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 58 KNXP,KNYP,KNZP = 19 10 58 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 58 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5003 39921 39921 !pwBS kgp_reduced = 39921 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 39921 !kgp = 39921 !kgp_reduced = 39921 !|| ista_kngp, iend_kngp = 1, 1997, mp_kngp = 1997, kngp = 39921 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 777 n_rGpv = 19 10 58 mmdim = 38 20 116 !pwBS: g_list size = 38 20 116 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 130947264 130938368 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 222388992 216417792 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1097 -0.3285 0.0696 -0.2500 -0.3750 0.5000 0.5000 2 -0.1097 -0.1095 0.0696 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5013 5013 6189 !# JJT(=sum(iba)) = 9970 MEAN GRV = 3.99958141 !# pwbs kg_gamma = 0 ! iba( 1) = 4957, nbase( 4957, 1) = 6189 ! iba( 2) = 5013, nbase( 5013, 2) = 5679 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 1997, mp_kgpm = 1997, kgpm = 39921 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4957 <> !|| ik = 2 iba( 2) = 5013 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002067435565 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2067435565D-02 alf = 2.166667 aamin = 13.000000 ! kg = 39921 newldg = 13277 Ewald sum = 0.190603008249D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 14 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.83800 1 1 2 8 m_XC_cal_potential 0.08700 4 2 3 15 m_ES_Vnonlocal_W 0.03900 8 3 4 11 betar_dot_Psi 0.03400 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03100 42 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01500 1 7 8 16 evolve_WFs_in_subspace 0.01300 2 8 9 4 m_PP_local_part 0.01300 1 9 10 12 energy_eigen_values 0.01000 4 10 11 10 modified_gram_schmidt 0.00800 4 11 12 22 m_CD_softpart 0.00700 1 12 13 28 m_Force_term_Elocal_and_Epc 0.00100 1 13 14 30 m_CD_wd_chgq 0.00100 1 14 <> ---- iteration(total, unitcell, ionic, elelctronic) = 9292 246 1 1 ---- TOTAL ENERGY FOR 9292 -TH ITER= -49.954721229081 edel = 0.286501D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.316868206140 HA= 208.940752785328 XC= -22.012550319047 LO= -496.270872165650 NL= 17.468072014741 EW= 190.603008249406 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1000, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 9292) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06300 24.61 6 1 2 17 decide_correction_vector 0.05400 21.09 6 2 3 13 m_ES_WF_in_Rspace(1) 0.03900 15.23 54 3 4 20 prepare_Hloc_phi 0.03900 15.23 6 4 5 15 m_ES_Vnonlocal_W 0.03500 13.67 8 5 6 8 m_XC_cal_potential 0.02400 9.38 2 6 7 11 betar_dot_Psi 0.02300 8.98 10 7 8 16 evolve_WFs_in_subspace 0.01400 5.47 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01000 3.91 6 9 10 22 m_CD_softpart 0.00800 3.12 1 10 Total cputime of ( 9292 )-th iteration 0.25600 / 2017.030 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9293 246 1 2 ---- TOTAL ENERGY FOR 9293 -TH ITER= -76.190057362260 edel = -0.262353D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.683280929988 HA= 283.834875989544 XC= -24.260909659785 LO= -579.849996519525 NL= 20.799683648111 EW= 190.603008249406 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 35, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9294 246 1 3 ---- TOTAL ENERGY FOR 9294 -TH ITER= -77.858738922148 edel = -0.166868D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.611387139635 HA= 281.908618239457 XC= -24.376800905541 LO= -577.250192435320 NL= 19.645240790214 EW= 190.603008249406 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9295 246 1 4 ---- TOTAL ENERGY FOR 9295 -TH ITER= -78.225467599606 edel = -0.366729D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.192607419088 HA= 279.810682246720 XC= -24.271885376016 LO= -574.458412015942 NL= 18.898531877138 EW= 190.603008249406 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9296 246 1 5 ---- TOTAL ENERGY FOR 9296 -TH ITER= -78.436919394787 edel = -0.211452D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.316542596922 HA= 276.559418589003 XC= -23.957230530426 LO= -569.585376328994 NL= 17.626718029302 EW= 190.603008249406 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9297 246 1 6 ---- TOTAL ENERGY FOR 9297 -TH ITER= -78.462854326107 edel = -0.259349D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.339984479959 HA= 276.002030746628 XC= -23.962408783213 LO= -569.054565931915 NL= 17.609096913026 EW= 190.603008249406 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9298 246 1 7 ---- TOTAL ENERGY FOR 9298 -TH ITER= -78.530156325102 edel = -0.673020D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.296600589875 HA= 273.465083587876 XC= -23.947736762741 LO= -566.427372633842 NL= 17.480260644325 EW= 190.603008249406 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9299 246 1 8 ---- TOTAL ENERGY FOR 9299 -TH ITER= -78.548576049577 edel = -0.184197D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.228982026335 HA= 272.555864859506 XC= -23.923106572816 LO= -565.436276655125 NL= 17.422952043116 EW= 190.603008249406 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 453, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9300 246 1 9 ---- TOTAL ENERGY FOR 9300 -TH ITER= -78.582995411147 edel = -0.344194D-01 : SOLVER = SUBMAT + RMM3 KI= 30.162662563907 HA= 270.164163492817 XC= -23.896896828963 LO= -563.025760611539 NL= 17.409827723224 EW= 190.603008249406 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1449, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 9300) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03100 19.75 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02700 17.20 36 2 3 11 betar_dot_Psi 0.02500 15.92 10 3 4 8 m_XC_cal_potential 0.02300 14.65 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.55 2 5 6 10 modified_gram_schmidt 0.01100 7.01 2 6 7 22 m_CD_softpart 0.00700 4.46 1 7 8 12 energy_eigen_values 0.00500 3.18 2 8 9 23 m_CD_hardpart 0.00100 0.64 1 9 10 25 m_CD_mix_pulay 0.00100 0.64 1 10 Total cputime of ( 9300 )-th iteration 0.15700 / 2018.986 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9301 246 1 10 ---- TOTAL ENERGY FOR 9301 -TH ITER= -78.592751821049 edel = -0.975641D-02 : SOLVER = SUBMAT + RMM3 KI= 30.125591184153 HA= 269.019711895998 XC= -23.883315569647 LO= -561.854614807795 NL= 17.396867226834 EW= 190.603008249406 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1387, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9302 246 1 11 ---- TOTAL ENERGY FOR 9302 -TH ITER= -78.596527055393 edel = -0.377523D-02 : SOLVER = SUBMAT + RMM3 KI= 30.134151159049 HA= 268.734458031637 XC= -23.885297863683 LO= -561.594173932455 NL= 17.411327300652 EW= 190.603008249406 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2912, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9303 246 1 12 ---- TOTAL ENERGY FOR 9303 -TH ITER= -78.599871608666 edel = -0.334455D-02 : SOLVER = SUBMAT + RMM3 KI= 30.124467937287 HA= 267.941563223316 XC= -23.881292438126 LO= -560.797719220599 NL= 17.410100640051 EW= 190.603008249406 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3026, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9304 246 1 13 ---- TOTAL ENERGY FOR 9304 -TH ITER= -78.602792679911 edel = -0.292107D-02 : SOLVER = SUBMAT + RMM3 KI= 30.086199101191 HA= 267.359806494385 XC= -23.865737528326 LO= -560.183477460852 NL= 17.397408464284 EW= 190.603008249406 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3857, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9305 246 1 14 ---- TOTAL ENERGY FOR 9305 -TH ITER= -78.603499071494 edel = -0.706392D-03 : SOLVER = SUBMAT + RMM3 KI= 30.060422844903 HA= 266.889612569202 XC= -23.855343110220 LO= -559.681969466559 NL= 17.380769841775 EW= 190.603008249406 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2217, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9306 246 1 15 ---- TOTAL ENERGY FOR 9306 -TH ITER= -78.604551326322 edel = -0.105225D-02 : SOLVER = SUBMAT + RMM3 KI= 30.063135508944 HA= 266.868095365960 XC= -23.857410360855 LO= -559.659866095278 NL= 17.378486005500 EW= 190.603008249406 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2148, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9307 246 1 16 ---- TOTAL ENERGY FOR 9307 -TH ITER= -78.604602056269 edel = -0.507299D-04 : SOLVER = SUBMAT + RMM3 KI= 30.055049474032 HA= 266.660697989980 XC= -23.854336170403 LO= -559.442414942897 NL= 17.373393343612 EW= 190.603008249406 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9308 246 1 17 ---- TOTAL ENERGY FOR 9308 -TH ITER= -78.604780880728 edel = -0.178824D-03 : SOLVER = SUBMAT + RMM3 KI= 30.053156775538 HA= 266.727099504533 XC= -23.853877263643 LO= -559.507998251407 NL= 17.373830104844 EW= 190.603008249406 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9309 246 1 18 ---- TOTAL ENERGY FOR 9309 -TH ITER= -78.604837841085 edel = -0.569604D-04 : SOLVER = SUBMAT + RMM3 KI= 30.048518647565 HA= 266.606744932241 XC= -23.852028592712 LO= -559.383068149198 NL= 17.371987071613 EW= 190.603008249406 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9310 246 1 19 ---- TOTAL ENERGY FOR 9310 -TH ITER= -78.604846056870 edel = -0.821578D-05 : SOLVER = SUBMAT + RMM3 KI= 30.048494805800 HA= 266.587732884709 XC= -23.851942247046 LO= -559.365405229336 NL= 17.373265479597 EW= 190.603008249406 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9311 246 1 20 ---- TOTAL ENERGY FOR 9311 -TH ITER= -78.604850049056 edel = -0.399219D-05 : SOLVER = SUBMAT + RMM3 KI= 30.047571562483 HA= 266.546361453643 XC= -23.851511671630 LO= -559.323053105361 NL= 17.372773462401 EW= 190.603008249406 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9312 246 1 21 ---- TOTAL ENERGY FOR 9312 -TH ITER= -78.604851191303 edel = -0.114225D-05 : SOLVER = SUBMAT + RMM3 KI= 30.047406022199 HA= 266.540873684367 XC= -23.851471636841 LO= -559.317300389417 NL= 17.372632878982 EW= 190.603008249406 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9313 246 1 22 ---- TOTAL ENERGY FOR 9313 -TH ITER= -78.604852358512 edel = -0.116721D-05 : SOLVER = SUBMAT + RMM3 KI= 30.047867610906 HA= 266.550651732859 XC= -23.851649244092 LO= -559.327722702209 NL= 17.372991994619 EW= 190.603008249406 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9314 246 1 23 ---- TOTAL ENERGY FOR 9314 -TH ITER= -78.604852598699 edel = -0.240188D-06 : SOLVER = SUBMAT + RMM3 KI= 30.047740771847 HA= 266.547884525131 XC= -23.851598648361 LO= -559.324817741139 NL= 17.372930244416 EW= 190.603008249406 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9315 246 1 24 ---- TOTAL ENERGY FOR 9315 -TH ITER= -78.604852997510 edel = -0.398811D-06 : SOLVER = SUBMAT + RMM3 KI= 30.047792941643 HA= 266.555110720256 XC= -23.851621466533 LO= -559.332090264698 NL= 17.372946822416 EW= 190.603008249406 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9316 246 1 25 ---- TOTAL ENERGY FOR 9316 -TH ITER= -78.604853096661 edel = -0.991511D-07 : SOLVER = SUBMAT + RMM3 KI= 30.047796360897 HA= 266.558859160007 XC= -23.851623342921 LO= -559.335838247603 NL= 17.372944723552 EW= 190.603008249406 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9317 246 1 26 ---- TOTAL ENERGY FOR 9317 -TH ITER= -78.604853147165 edel = -0.505037D-07 : SOLVER = SUBMAT + RMM3 KI= 30.047727763799 HA= 266.557182354639 XC= -23.851596209842 LO= -559.334083171537 NL= 17.372907866370 EW= 190.603008249406 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 9317) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03400 20.61 8 1 2 8 m_XC_cal_potential 0.03000 18.18 2 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 17.58 36 3 4 11 betar_dot_Psi 0.02400 14.55 10 4 5 16 evolve_WFs_in_subspace 0.01400 8.48 2 5 6 10 modified_gram_schmidt 0.01100 6.67 2 6 7 22 m_CD_softpart 0.00700 4.24 1 7 8 12 energy_eigen_values 0.00500 3.03 2 8 9 23 m_CD_hardpart 0.00100 0.61 1 9 10 25 m_CD_mix_pulay 0.00100 0.61 1 10 Total cputime of ( 9317 )-th iteration 0.16500 / 2021.677 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9318 246 1 27 ---- TOTAL ENERGY FOR 9318 -TH ITER= -78.604853179466 edel = -0.323013D-07 : SOLVER = SUBMAT + RMM3 KI= 30.047671611821 HA= 266.556730739062 XC= -23.851573390777 LO= -559.333573364155 NL= 17.372882975176 EW= 190.603008249406 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9319 246 1 28 ---- TOTAL ENERGY FOR 9319 -TH ITER= -78.604853193457 edel = -0.139904D-07 : SOLVER = SUBMAT + RMM3 KI= 30.047686266665 HA= 266.556716408576 XC= -23.851578744383 LO= -559.333583954035 NL= 17.372898580314 EW= 190.603008249406 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9320 246 1 29 ---- TOTAL ENERGY FOR 9320 -TH ITER= -78.604853200604 edel = -0.714741D-08 : SOLVER = SUBMAT + RMM3 KI= 30.047685846768 HA= 266.556382517392 XC= -23.851578426058 LO= -559.333256213630 NL= 17.372904825516 EW= 190.603008249406 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9321 246 1 30 ---- TOTAL ENERGY FOR 9321 -TH ITER= -78.604853205002 edel = -0.439826D-08 : SOLVER = SUBMAT + RMM3 KI= 30.047686108452 HA= 266.556388143564 XC= -23.851578305080 LO= -559.333266301163 NL= 17.372908899819 EW= 190.603008249406 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9322 246 1 31 ---- TOTAL ENERGY FOR 9322 -TH ITER= -78.604853207091 edel = -0.208857D-08 : SOLVER = SUBMAT + RMM3 KI= 30.047688727716 HA= 266.556497051752 XC= -23.851578899400 LO= -559.333377304882 NL= 17.372908968317 EW= 190.603008249406 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9323 246 1 32 ---- TOTAL ENERGY FOR 9323 -TH ITER= -78.604853208648 edel = -0.155745D-08 : SOLVER = SUBMAT + RMM3 KI= 30.047686408893 HA= 266.556377791357 XC= -23.851577988148 LO= -559.333253434151 NL= 17.372905763995 EW= 190.603008249406 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1557D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.100180116358D-02 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 9323 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.326006 5.378828 12.041001 -0.000041 0.000000 0.001001 0.001002 !forc 2 11 9.920029 1.792943 32.953734 0.000041 0.000000 -0.001001 0.001002 !forc 3 2 8.444111 5.378828 10.619876 0.000012 0.000000 0.000879 0.000879 !forc 4 12 5.801924 1.792943 34.374859 -0.000012 0.000000 -0.000879 0.000879 !forc 5 3 3.829995 1.792943 9.294566 -0.000016 0.000000 0.000821 0.000821 !forc 6 13 10.416040 5.378828 35.700169 0.000016 0.000000 -0.000821 0.000821 !forc 7 4 10.522011 1.792943 9.123119 -0.000031 0.000000 0.000765 0.000766 !forc 8 14 3.724025 5.378828 35.871616 0.000031 0.000000 -0.000765 0.000766 !forc 9 5 0.064599 1.792943 6.857430 -0.000022 0.000000 0.000551 0.000552 !forc 10 15 -0.124713 5.378828 38.154685 0.000022 0.000000 -0.000551 0.000552 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 39921 newldg = 13277 Ewald sum = 0.190399197896D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 9323) >> no id subroutine name time(sec) r(%) count no(2) 1 8 m_XC_cal_potential 0.03600 17.56 3 1 2 13 m_ES_WF_in_Rspace(1) 0.03200 15.61 42 2 3 15 m_ES_Vnonlocal_W 0.03200 15.61 8 3 4 11 betar_dot_Psi 0.02900 14.15 12 4 5 26 m_Force_term_drv_of_flmt 0.01600 7.80 1 5 6 16 evolve_WFs_in_subspace 0.01500 7.32 2 6 7 10 modified_gram_schmidt 0.01400 6.83 4 7 8 12 energy_eigen_values 0.01000 4.88 4 8 9 22 m_CD_softpart 0.00700 3.41 1 9 10 25 m_CD_mix_pulay 0.00100 0.49 1 10 Total cputime of ( 9323 )-th iteration 0.20500 / 2022.675 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9324 246 2 1 ---- TOTAL ENERGY FOR 9324 -TH ITER= -78.604879325112 edel = -0.261165D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.044212738637 HA= 266.354856539259 XC= -23.850142617791 LO= -558.924746841212 NL= 17.371742959623 EW= 190.399197896372 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 9324) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06000 23.35 6 1 2 17 decide_correction_vector 0.05500 21.40 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 17.12 54 3 4 20 prepare_Hloc_phi 0.03900 15.18 6 4 5 15 m_ES_Vnonlocal_W 0.03600 14.01 8 5 6 11 betar_dot_Psi 0.02400 9.34 10 6 7 8 m_XC_cal_potential 0.02400 9.34 2 7 8 16 evolve_WFs_in_subspace 0.01600 6.23 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00900 3.50 6 9 10 22 m_CD_softpart 0.00700 2.72 1 10 Total cputime of ( 9324 )-th iteration 0.25700 / 2022.932 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9325 246 2 2 ---- TOTAL ENERGY FOR 9325 -TH ITER= -78.604879388160 edel = -0.630481D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.044098380490 HA= 266.345191938242 XC= -23.850105714478 LO= -558.915144415114 NL= 17.371882526328 EW= 190.399197896372 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 9325) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06700 24.81 6 1 2 17 decide_correction_vector 0.05800 21.48 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04800 17.78 54 3 4 20 prepare_Hloc_phi 0.04500 16.67 6 4 5 15 m_ES_Vnonlocal_W 0.03400 12.59 8 5 6 8 m_XC_cal_potential 0.02400 8.89 2 6 7 11 betar_dot_Psi 0.02300 8.52 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.56 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.07 6 9 10 22 m_CD_softpart 0.00700 2.59 1 10 Total cputime of ( 9325 )-th iteration 0.27000 / 2023.202 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9326 246 2 3 ---- TOTAL ENERGY FOR 9326 -TH ITER= -78.604879489629 edel = -0.101469D-06 : SOLVER = SUBMAT + RMM3 KI= 30.044156772493 HA= 266.347331243747 XC= -23.850130791989 LO= -558.917365334671 NL= 17.371930724420 EW= 190.399197896372 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 8 Subroutines ( 9326) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03400 21.79 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02700 17.31 36 2 3 8 m_XC_cal_potential 0.02400 15.38 2 3 4 11 betar_dot_Psi 0.02300 14.74 10 4 5 16 evolve_WFs_in_subspace 0.01400 8.97 2 5 6 10 modified_gram_schmidt 0.01100 7.05 2 6 7 22 m_CD_softpart 0.00700 4.49 1 7 8 12 energy_eigen_values 0.00500 3.21 2 8 Total cputime of ( 9326 )-th iteration 0.15600 / 2023.358 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9327 246 2 4 ---- TOTAL ENERGY FOR 9327 -TH ITER= -78.604879567213 edel = -0.775842D-07 : SOLVER = SUBMAT + RMM3 KI= 30.044209383393 HA= 266.350020434134 XC= -23.850149325249 LO= -558.920112583297 NL= 17.371954627433 EW= 190.399197896372 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9328 246 2 5 ---- TOTAL ENERGY FOR 9328 -TH ITER= -78.604879623304 edel = -0.560913D-07 : SOLVER = SUBMAT + RMM3 KI= 30.044293535048 HA= 266.355180577732 XC= -23.850180595591 LO= -558.925383473374 NL= 17.372012436509 EW= 190.399197896372 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9329 246 2 6 ---- TOTAL ENERGY FOR 9329 -TH ITER= -78.604879625627 edel = -0.232255D-08 : SOLVER = SUBMAT + RMM3 KI= 30.044291228106 HA= 266.355086168106 XC= -23.850178697078 LO= -558.925289223921 NL= 17.372013002788 EW= 190.399197896372 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9330 246 2 7 ---- TOTAL ENERGY FOR 9330 -TH ITER= -78.604879625933 edel = -0.305931D-09 : SOLVER = SUBMAT + RMM3 KI= 30.044294448353 HA= 266.355206011742 XC= -23.850179385664 LO= -558.925417942827 NL= 17.372019346091 EW= 190.399197896372 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.3059D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.951713799750D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 9330 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.325862 5.378828 12.044505 -0.000028 0.000000 0.000951 0.000952 !forc 2 11 9.920173 1.792943 32.950231 0.000028 0.000000 -0.000951 0.000952 !forc 3 2 8.444153 5.378828 10.622951 -0.000010 0.000000 0.000852 0.000852 !forc 4 12 5.801882 1.792943 34.371784 0.000010 0.000000 -0.000852 0.000852 !forc 5 3 3.829938 1.792943 9.297440 0.000003 0.000000 0.000770 0.000770 !forc 6 13 10.416097 5.378828 35.697295 -0.000003 0.000000 -0.000770 0.000770 !forc 7 4 10.521901 1.792943 9.125797 -0.000036 0.000000 0.000708 0.000709 !forc 8 14 3.724134 5.378828 35.868938 0.000036 0.000000 -0.000708 0.000709 !forc 9 5 0.064521 1.792943 6.859360 -0.000017 0.000000 0.000552 0.000553 !forc 10 15 -0.124635 5.378828 38.152755 0.000017 0.000000 -0.000552 0.000553 STRESS TENSOR KI 0.0042969781 0.0000000000 0.0000093282 0.0000000000 0.0043346755 0.0000000000 0.0000093282 0.0000000000 0.0043794523 STRESS TENSOR G1 -0.0004273627 -0.0000000000 -0.0000045746 -0.0000000000 -0.0004256887 -0.0000000000 -0.0000045746 -0.0000000000 -0.0004375212 STRESS TENSOR G2 0.0003028733 0.0000000000 0.0000030326 0.0000000000 0.0003027908 0.0000000000 0.0000030326 0.0000000000 0.0003089812 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014576617 -0.0000000000 0.0000000000 -0.0000000000 -0.0014576617 -0.0000000000 0.0000000000 -0.0000000000 -0.0014576617 STRESS TENSOR XC -0.0015821511 -0.0000000000 -0.0000015419 -0.0000000000 -0.0015805596 -0.0000000000 -0.0000015419 -0.0000000000 -0.0015862018 STRESS TENSOR LO -0.1164659383 -0.0000000000 0.0009983058 -0.0000000000 -0.1185110704 0.0000000000 0.0009983058 0.0000000000 0.1120133550 STRESS TENSOR HA 0.0561138535 0.0000000000 -0.0003141456 0.0000000000 0.0569649753 -0.0000000000 -0.0003141456 -0.0000000000 -0.0554043698 STRESS TENSOR NL 0.0052739675 0.0000000000 -0.0000538642 0.0000000000 0.0052809956 0.0000000000 -0.0000538642 0.0000000000 0.0052435542 STRESS TENSOR EW 0.0523527463 0.0000000000 -0.0006384507 0.0000000000 0.0535224884 -0.0000000000 -0.0006384507 -0.0000000000 -0.0646477044 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000105440 0.0000000000 -0.0000003685 0.0000000000 0.0000115048 -0.0000000000 -0.0000003685 -0.0000000000 -0.0000019145 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000105440 0.0000000000 -0.0000003685 0.0000000000 0.0000115048 -0.0000000000 -0.0000003685 -0.0000000000 -0.0000019145 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.32586225 5.37882756 12.04450473 0.3035027 0.7500000 0.2677008 !ion 2 8.44415296 5.37882756 10.62295142 0.5912391 0.7500000 0.2362303 !ion 3 3.82993773 1.79294252 9.29744040 0.2685811 0.2500000 0.2066579 !ion 4 10.52190081 1.79294252 9.12579723 0.7363341 0.2500000 0.2030252 !ion 5 0.06452130 1.79294252 6.85935997 0.0051504 0.2500000 0.1523912 !ion 6 7.02147254 1.79294252 6.18311039 0.4913790 0.2500000 0.1375552 !ion 7 -0.00073126 5.37882756 4.19981601 0.0003409 0.7500000 0.0933043 !ion 8 7.16787184 5.37882756 3.59756589 0.5013710 0.7500000 0.0801180 !ion 9 3.38916489 5.37882756 1.30129861 0.2370245 0.7500000 0.0290015 !ion 10 10.92997248 5.37882756 1.28751301 0.7641267 0.7500000 0.0288987 !ion 11 9.92017278 1.79294252 32.95023066 0.6964973 0.2500000 0.7322992 !ion 12 5.80188207 1.79294252 34.37178397 0.4087609 0.2500000 0.7637697 !ion 13 10.41609730 5.37882756 35.69729500 0.7314189 0.7500000 0.7933421 !ion 14 3.72413423 5.37882756 35.86893817 0.2636659 0.7500000 0.7969748 !ion 15 -0.12463454 5.37882756 38.15275502 -0.0051504 0.7500000 0.8476088 !ion 16 7.22456250 5.37882756 38.81162501 0.5086210 0.7500000 0.8624448 !ion 17 -0.05938198 1.79294252 40.81229898 -0.0003409 0.2500000 0.9066957 !ion 18 7.07816319 1.79294252 41.39716950 0.4986290 0.2500000 0.9198820 !ion 19 10.85687015 1.79294252 43.69343679 0.7629755 0.2500000 0.9709985 !ion 20 3.31606256 1.79294252 43.70722239 0.2358733 0.2500000 0.9711013 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05816362 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.010221 0.021486 0.028452 0.075783 0.087100 0.103476 ik = 2 0.034317 0.047464 0.054103 0.104192 0.105635 0.135024 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07400 3 1 2 13 m_ES_WF_in_Rspace(1) 0.03700 36 2 3 15 m_ES_Vnonlocal_W 0.03400 8 3 4 11 betar_dot_Psi 0.02700 10 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01500 2 6 7 12 energy_eigen_values 0.00800 2 7 8 22 m_CD_softpart 0.00700 1 8 9 10 modified_gram_schmidt 0.00200 2 9 10 28 m_Force_term_Elocal_and_Epc 0.00100 1 10 11 30 m_CD_wd_chgq 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303503 0.750000 0.267701 4.3259 5.3788 12.0445 1 1 1 !** 2 0.591239 0.750000 0.236230 8.4442 5.3788 10.6230 1 1 1 !** 3 0.268581 0.250000 0.206658 3.8299 1.7929 9.2974 1 1 1 !** 4 0.736334 0.250000 0.203025 10.5219 1.7929 9.1258 1 1 1 !** 5 0.005150 0.250000 0.152391 0.0645 1.7929 6.8594 1 1 1 !** 6 0.491379 0.250000 0.137555 7.0215 1.7929 6.1831 1 1 1 !** 7 0.000341 0.750000 0.093304 -0.0007 5.3788 4.1998 1 1 1 !** 8 0.501371 0.750000 0.080118 7.1679 5.3788 3.5976 1 1 1 !** 9 0.237025 0.750000 0.029001 3.3892 5.3788 1.3013 1 1 1 !** 10 0.764127 0.750000 0.028899 10.9300 5.3788 1.2875 1 1 1 !** 11 0.696497 0.250000 0.732299 9.9202 1.7929 32.9502 1 1 1 !** 12 0.408761 0.250000 0.763770 5.8019 1.7929 34.3718 1 1 1 !** 13 0.731419 0.750000 0.793342 10.4161 5.3788 35.6973 1 1 1 !** 14 0.263666 0.750000 0.796975 3.7241 5.3788 35.8689 1 1 1 !** 15 -0.005150 0.750000 0.847609 -0.1246 5.3788 38.1528 1 1 1 !** 16 0.508621 0.750000 0.862445 7.2246 5.3788 38.8116 1 1 1 !** 17 -0.000341 0.250000 0.906696 -0.0594 1.7929 40.8123 1 1 1 !** 18 0.498629 0.250000 0.919882 7.0782 1.7929 41.3972 1 1 1 !** 19 0.762975 0.250000 0.970999 10.8569 1.7929 43.6934 1 1 1 !** 20 0.235873 0.250000 0.971101 3.3161 1.7929 43.7072 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.3061482808 -0.0000000000 -0.0173795942 b_vector -0.0000000000 7.1717700802 -0.0000000000 c_vector -0.0601132447 0.0000000000 45.0121149897 -- stress tensor obtained from iteration_unit_cell 246 -- -0.0000105440 0.0000000000 -0.0000003685 0.0000000000 0.0000115048 -0.0000000000 -0.0000003685 -0.0000000000 -0.0000019145 -- current cps and pos -- 4.3258622515 5.3788275602 12.0445047306 0.3035026990 0.7500000000 0.2677008065 8.4441529623 5.3788275602 10.6229514207 0.5912390511 0.7500000000 0.2362303331 3.8299377320 1.7929425201 9.2974404000 0.2685810696 0.2500000000 0.2066578794 10.5219008102 1.7929425201 9.1257972292 0.7363341347 0.2500000000 0.2030252171 0.0645212984 1.7929425201 6.8593599702 0.0051503749 0.2500000000 0.1523911836 7.0214725380 1.7929425201 6.1831103879 0.4913790413 0.2500000000 0.1375551973 -0.0007312644 5.3788275602 4.1998160052 0.0003409413 0.7500000000 0.0933042567 7.1678718432 5.3788275602 3.5975658920 0.5013710087 0.7500000000 0.0801179753 3.3891648882 5.3788275602 1.3012986093 0.2370245432 0.7500000000 0.0290014810 10.9299724761 5.3788275602 1.2875130052 0.7641266858 0.7500000000 0.0288987358 9.9201727846 1.7929425201 32.9502306649 0.6964973010 0.2500000000 0.7322991935 5.8018820737 1.7929425201 34.3717839748 0.4087609489 0.2500000000 0.7637696669 10.4160973041 5.3788275602 35.6972949954 0.7314189304 0.7500000000 0.7933421206 3.7241342259 5.3788275602 35.8689381663 0.2636658653 0.7500000000 0.7969747829 -0.1246345432 5.3788275602 38.1527550195 -0.0051503749 0.7500000000 0.8476088164 7.2245624981 5.3788275602 38.8116250076 0.5086209587 0.7500000000 0.8624448027 -0.0593819803 1.7929425201 40.8122989845 -0.0003409413 0.2500000000 0.9066957433 7.0781631929 1.7929425201 41.3971695035 0.4986289913 0.2500000000 0.9198820247 10.8568701479 1.7929425201 43.6934367861 0.7629754568 0.2500000000 0.9709985190 3.3160625600 1.7929425201 43.7072223903 0.2358733142 0.2500000000 0.9711012642 -- max. stress : 0.0000115048 -- -- force acting on the unit cell -- a_vector -0.0001508376 -0.0000000000 -0.0000052382 b_vector 0.0000000000 0.0000825099 0.0000000000 c_vector -0.0000159520 0.0000000000 -0.0000861513 !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0009426311 -0.0000000000 0.0000338408 b_vector -0.0000000000 0.0006045957 0.0000000000 c_vector 0.0000982741 0.0000000000 -0.0100533362 max: 0.0100533362 -- new lattice -- a_vector 14.3052056498 -0.0000000000 -0.0173457534 b_vector -0.0000000000 7.1723746760 -0.0000000000 c_vector -0.0600149706 0.0000000000 45.0020616535 -- new cps and pos -- 4.3256024685 5.3792810070 12.0418237152 0.3035026990 0.7500000000 0.2677008065 8.4436188574 5.3792810070 10.6205965257 0.5912390511 0.7500000000 0.2362303331 3.8297048682 1.7930936690 9.2953718879 0.2685810696 0.2500000000 0.2066578794 10.5212266709 1.7930936690 9.1237810666 0.7363341347 0.2500000000 0.2030252171 0.0645314196 1.7930936690 6.8578281047 0.0051503749 0.2500000000 0.1523911836 7.0210228669 1.7930936690 6.1817441279 0.4913790413 0.2500000000 0.1375551973 -0.0007224164 5.3792810070 4.1988779977 0.0003409413 0.7500000000 0.0933042567 7.1674071088 5.3792810070 3.5967774058 0.5013710087 0.7500000000 0.0801179753 3.3889443116 5.3792810070 1.3010150688 0.2370245432 0.7500000000 0.0290014810 10.9292550265 5.3792810070 1.2872483352 0.7641266858 0.7500000000 0.0288987358 9.9195882107 1.7930936690 32.9428921849 0.6964973010 0.2500000000 0.7322991935 5.8015718218 1.7930936690 34.3641193744 0.4087609489 0.2500000000 0.7637696669 10.4154858109 5.3792810070 35.6893440122 0.7314189304 0.7500000000 0.7933421206 3.7239640083 5.3792810070 35.8609348335 0.2636658653 0.7500000000 0.7969747829 -0.1245463903 5.3792810070 38.1442335488 -0.0051503749 0.7500000000 0.8476088164 7.2241678122 5.3792810070 38.8029717722 0.5086209587 0.7500000000 0.8624448027 -0.0592925542 1.7930936690 40.8031836558 -0.0003409413 0.2500000000 0.9066957433 7.0777835703 1.7930936690 41.3879384942 0.4986289913 0.2500000000 0.9198820247 10.8562463675 1.7930936690 43.6837008313 0.7629754568 0.2500000000 0.9709985190 3.3159356526 1.7930936690 43.6974675649 0.2358733142 0.2500000000 0.9711012642 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4392 0.0000 0.0002 14.3052 -0.0000 -0.0600 0.0000 0.8760 0.0000 -0.0000 7.1724 0.0000 0.0006 -0.0000 0.1396 -0.0173 -0.0000 45.0021 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.30522 a2= 7.17237 a3= 45.00210 a.u. a = 90.00000 b = 90.14588 g = 90.00000 deg. axis angle 19.52151 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4392 0.0000 0.0002 14.3052 -0.0000 -0.0600 0.0000 0.8760 0.0000 -0.0000 7.1724 0.0000 0.0006 -0.0000 0.1396 -0.0173 -0.0000 45.0021 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.325602468 5.379281007 12.041823715 0.000000000 2 8.443618857 5.379281007 10.620596526 0.000000000 3 3.829704868 1.793093669 9.295371888 0.000000000 4 10.521226671 1.793093669 9.123781067 0.000000000 5 0.064531420 1.793093669 6.857828105 0.000000000 6 7.021022867 1.793093669 6.181744128 0.000000000 7 -0.000722416 5.379281007 4.198877998 0.000000000 8 7.167407109 5.379281007 3.596777406 0.000000000 9 3.388944312 5.379281007 1.301015069 0.000000000 10 10.929255027 5.379281007 1.287248335 0.000000000 11 9.919588211 1.793093669 32.942892185 0.000000000 12 5.801571822 1.793093669 34.364119374 0.000000000 13 10.415485811 5.379281007 35.689344012 0.000000000 14 3.723964008 5.379281007 35.860934834 0.000000000 15 -0.124546390 5.379281007 38.144233549 0.000000000 16 7.224167812 5.379281007 38.802971772 0.000000000 17 -0.059292554 1.793093669 40.803183656 0.000000000 18 7.077783570 1.793093669 41.387938494 0.000000000 19 10.856246368 1.793093669 43.683700831 0.000000000 20 3.315935653 1.793093669 43.697467565 0.000000000 === Symmetrized internal coordinates === 1 0.303502699 0.750000000 0.267700806 2 0.591239051 0.750000000 0.236230333 3 0.268581070 0.250000000 0.206657879 4 0.736334135 0.250000000 0.203025217 5 0.005150375 0.250000000 0.152391184 6 0.491379041 0.250000000 0.137555197 7 0.000340941 0.750000000 0.093304257 8 0.501371009 0.750000000 0.080117975 9 0.237024543 0.750000000 0.029001481 10 0.764126686 0.750000000 0.028898736 11 0.696497301 0.250000000 0.732299194 12 0.408760949 0.250000000 0.763769667 13 0.731418930 0.750000000 0.793342121 14 0.263665865 0.750000000 0.796974783 15 -0.005150375 0.750000000 0.847608816 16 0.508620959 0.750000000 0.862444803 17 -0.000340941 0.250000000 0.906695743 18 0.498628991 0.250000000 0.919882025 19 0.762975457 0.250000000 0.970998519 20 0.235873314 0.250000000 0.971101264 === Lattice parameters === a ,b ,c = 14.30521617 7.17237468 45.00210167 Bohr alpha,beta,gamma = 90.00000000 90.14588376 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 3.5862 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 3.5862 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 58 KNXP,KNYP,KNZP = 19 10 58 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 58 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5003 39913 39913 !pwBS kgp_reduced = 39913 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 39913 !kgp = 39913 !kgp_reduced = 39913 !|| ista_kngp, iend_kngp = 1, 1996, mp_kngp = 1996, kngp = 39913 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 777 n_rGpv = 19 10 58 mmdim = 38 20 116 !pwBS: g_list size = 38 20 116 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 218582464 221173824 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 221173952 193865728 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1097 -0.3285 0.0697 -0.2500 -0.3750 0.5000 0.5000 2 -0.1097 -0.1095 0.0697 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5012 5012 6189 !# JJT(=sum(iba)) = 9968 MEAN GRV = 3.99981060 !# pwbs kg_gamma = 0 ! iba( 1) = 4956, nbase( 4956, 1) = 6189 ! iba( 2) = 5012, nbase( 5012, 2) = 5679 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 1996, mp_kgpm = 1996, kgpm = 39913 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4956 <> !|| ik = 2 iba( 2) = 5012 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002067859350 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2067859350D-02 alf = 2.166667 aamin = 13.000000 ! kg = 39913 newldg = 13273 Ewald sum = 0.190327622509D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 14 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.83700 1 1 2 8 m_XC_cal_potential 0.08600 4 2 3 13 m_ES_WF_in_Rspace(1) 0.04100 42 3 4 15 m_ES_Vnonlocal_W 0.03400 8 4 5 11 betar_dot_Psi 0.03200 12 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 16 evolve_WFs_in_subspace 0.01500 2 8 9 4 m_PP_local_part 0.01300 1 9 10 12 energy_eigen_values 0.01300 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00500 4 12 13 28 m_Force_term_Elocal_and_Epc 0.00100 1 13 14 30 m_CD_wd_chgq 0.00100 1 14 <> ---- iteration(total, unitcell, ionic, elelctronic) = 9331 247 1 1 ---- TOTAL ENERGY FOR 9331 -TH ITER= -49.546171426369 edel = 0.290587D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.285952084931 HA= 206.153587858790 XC= -21.995991817785 LO= -492.901223279348 NL= 17.583881218366 EW= 190.327622508677 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1198, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 9331) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05900 23.05 6 1 2 17 decide_correction_vector 0.05700 22.27 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 17.19 54 3 4 20 prepare_Hloc_phi 0.03900 15.23 6 4 5 15 m_ES_Vnonlocal_W 0.03400 13.28 8 5 6 11 betar_dot_Psi 0.02500 9.77 10 6 7 8 m_XC_cal_potential 0.02400 9.38 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.86 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.30 6 9 10 22 m_CD_softpart 0.00800 3.12 1 10 Total cputime of ( 9331 )-th iteration 0.25600 / 2025.294 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9332 247 1 2 ---- TOTAL ENERGY FOR 9332 -TH ITER= -75.864650011840 edel = -0.263185D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.765839507218 HA= 287.148665835683 XC= -24.258483647146 LO= -582.536174196710 NL= 20.688400555966 EW= 190.327622508677 PC= 0.000000000000 EN= -0.000520575528 PHYSICALLY CORRECT ENERGY = -75.864389724076 ### Warning(4202): Number of <> = 99, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9333 247 1 3 ---- TOTAL ENERGY FOR 9333 -TH ITER= -77.730666494274 edel = -0.186602D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.695433823970 HA= 282.909384279648 XC= -24.385263533136 LO= -577.943189676305 NL= 19.665346102872 EW= 190.327622508677 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9334 247 1 4 ---- TOTAL ENERGY FOR 9334 -TH ITER= -78.200793909269 edel = -0.470127D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.227775457104 HA= 279.720989922938 XC= -24.280000170144 LO= -574.111375582722 NL= 18.914193954879 EW= 190.327622508677 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9335 247 1 5 ---- TOTAL ENERGY FOR 9335 -TH ITER= -78.440759874210 edel = -0.239966D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.329623286420 HA= 276.068971108167 XC= -23.960496376745 LO= -568.844704193466 NL= 17.638223792738 EW= 190.327622508677 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9336 247 1 6 ---- TOTAL ENERGY FOR 9336 -TH ITER= -78.470145999220 edel = -0.293861D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.327795321066 HA= 275.420675082655 XC= -23.957788740272 LO= -568.187445127411 NL= 17.598994956066 EW= 190.327622508677 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9337 247 1 7 ---- TOTAL ENERGY FOR 9337 -TH ITER= -78.518365200689 edel = -0.482192D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.320614177823 HA= 273.672164215629 XC= -23.956462077766 LO= -566.385459680044 NL= 17.503155654993 EW= 190.327622508677 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9338 247 1 8 ---- TOTAL ENERGY FOR 9338 -TH ITER= -78.535524917803 edel = -0.171597D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.266827834654 HA= 272.933294938361 XC= -23.936642590644 LO= -565.576562366533 NL= 17.449934757682 EW= 190.327622508677 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 211, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9339 247 1 9 ---- TOTAL ENERGY FOR 9339 -TH ITER= -78.576990732753 edel = -0.414658D-01 : SOLVER = SUBMAT + RMM3 KI= 30.178494861361 HA= 270.397551189077 XC= -23.902132969291 LO= -562.998399101925 NL= 17.419872779348 EW= 190.327622508677 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 990, (node 0) = 0 << CPU Time Consumption -- TOP 8 Subroutines ( 9339) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 21.29 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02700 17.42 36 2 3 8 m_XC_cal_potential 0.02300 14.84 2 3 4 11 betar_dot_Psi 0.02300 14.84 10 4 5 16 evolve_WFs_in_subspace 0.01400 9.03 2 5 6 10 modified_gram_schmidt 0.01200 7.74 2 6 7 22 m_CD_softpart 0.00700 4.52 1 7 8 12 energy_eigen_values 0.00600 3.87 2 8 Total cputime of ( 9339 )-th iteration 0.15500 / 2027.249 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9340 247 1 10 ---- TOTAL ENERGY FOR 9340 -TH ITER= -78.589378814321 edel = -0.123881D-01 : SOLVER = SUBMAT + RMM3 KI= 30.134689509192 HA= 269.099200438832 XC= -23.886125154754 LO= -561.667621140119 NL= 17.402855023851 EW= 190.327622508677 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 228, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9341 247 1 11 ---- TOTAL ENERGY FOR 9341 -TH ITER= -78.590424340246 edel = -0.104553D-02 : SOLVER = SUBMAT + RMM3 KI= 30.145278998708 HA= 269.290338874717 XC= -23.890227332820 LO= -561.876526401658 NL= 17.413089012131 EW= 190.327622508677 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2801, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9342 247 1 12 ---- TOTAL ENERGY FOR 9342 -TH ITER= -78.594217690215 edel = -0.379335D-02 : SOLVER = SUBMAT + RMM3 KI= 30.137548241257 HA= 268.492304926428 XC= -23.886913334861 LO= -561.078675604028 NL= 17.413895572313 EW= 190.327622508677 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3929, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9343 247 1 13 ---- TOTAL ENERGY FOR 9343 -TH ITER= -78.603132094609 edel = -0.891440D-02 : SOLVER = SUBMAT + RMM3 KI= 30.091336530482 HA= 266.859443741392 XC= -23.868273201452 LO= -559.408941164094 NL= 17.395679490386 EW= 190.327622508677 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4269, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9344 247 1 14 ---- TOTAL ENERGY FOR 9344 -TH ITER= -78.602728037743 edel = 0.404057D-03 : SOLVER = SUBMAT + RMM3 KI= 30.050743716946 HA= 265.505438663723 XC= -23.851289940582 LO= -558.011916888921 NL= 17.376673902414 EW= 190.327622508677 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2842, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9345 247 1 15 ---- TOTAL ENERGY FOR 9345 -TH ITER= -78.604311503821 edel = -0.158347D-02 : SOLVER = SUBMAT + RMM3 KI= 30.048008582363 HA= 265.924942770728 XC= -23.851010911577 LO= -558.425081805493 NL= 17.371207351481 EW= 190.327622508677 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2013, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9346 247 1 16 ---- TOTAL ENERGY FOR 9346 -TH ITER= -78.604508988047 edel = -0.197484D-03 : SOLVER = SUBMAT + RMM3 KI= 30.043118836993 HA= 266.014605316142 XC= -23.849316101471 LO= -558.510434794894 NL= 17.369895246506 EW= 190.327622508677 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9347 247 1 17 ---- TOTAL ENERGY FOR 9347 -TH ITER= -78.604796421968 edel = -0.287434D-03 : SOLVER = SUBMAT + RMM3 KI= 30.052297290551 HA= 266.444732909319 XC= -23.853542153107 LO= -558.950807576978 NL= 17.374900599570 EW= 190.327622508677 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9348 247 1 18 ---- TOTAL ENERGY FOR 9348 -TH ITER= -78.604774222496 edel = 0.221995D-04 : SOLVER = SUBMAT + RMM3 KI= 30.051157463750 HA= 266.482456860756 XC= -23.853104500749 LO= -558.986653641316 NL= 17.373747086387 EW= 190.327622508677 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9349 247 1 19 ---- TOTAL ENERGY FOR 9349 -TH ITER= -78.604820046480 edel = -0.458240D-04 : SOLVER = SUBMAT + RMM3 KI= 30.049681680586 HA= 266.433429272917 XC= -23.852439937597 LO= -558.936752456996 NL= 17.373638885932 EW= 190.327622508677 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9350 247 1 20 ---- TOTAL ENERGY FOR 9350 -TH ITER= -78.604851969813 edel = -0.319233D-04 : SOLVER = SUBMAT + RMM3 KI= 30.047955353767 HA= 266.358304718821 XC= -23.851721823715 LO= -558.859965619633 NL= 17.372952892270 EW= 190.327622508677 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9351 247 1 21 ---- TOTAL ENERGY FOR 9351 -TH ITER= -78.604863712374 edel = -0.117426D-04 : SOLVER = SUBMAT + RMM3 KI= 30.046551557803 HA= 266.287561605644 XC= -23.851125961567 LO= -558.787908803610 NL= 17.372435380679 EW= 190.327622508677 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9352 247 1 22 ---- TOTAL ENERGY FOR 9352 -TH ITER= -78.604863244838 edel = 0.467536D-06 : SOLVER = SUBMAT + RMM3 KI= 30.046011896138 HA= 266.260457199459 XC= -23.850900720700 LO= -558.760354941649 NL= 17.372300813238 EW= 190.327622508677 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9353 247 1 23 ---- TOTAL ENERGY FOR 9353 -TH ITER= -78.604864021310 edel = -0.776473D-06 : SOLVER = SUBMAT + RMM3 KI= 30.046196572512 HA= 266.265295813920 XC= -23.850973312314 LO= -558.765443121715 NL= 17.372437517610 EW= 190.327622508677 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9354 247 1 24 ---- TOTAL ENERGY FOR 9354 -TH ITER= -78.604864821521 edel = -0.800211D-06 : SOLVER = SUBMAT + RMM3 KI= 30.046361932282 HA= 266.271203522523 XC= -23.851038487032 LO= -558.771553403150 NL= 17.372539105179 EW= 190.327622508677 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9355 247 1 25 ---- TOTAL ENERGY FOR 9355 -TH ITER= -78.604865367759 edel = -0.546238D-06 : SOLVER = SUBMAT + RMM3 KI= 30.046657168075 HA= 266.284645478798 XC= -23.851156434076 LO= -558.785299648762 NL= 17.372665559529 EW= 190.327622508677 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9356 247 1 26 ---- TOTAL ENERGY FOR 9356 -TH ITER= -78.604865412335 edel = -0.445755D-07 : SOLVER = SUBMAT + RMM3 KI= 30.046690819170 HA= 266.288392497735 XC= -23.851168839080 LO= -558.789058649532 NL= 17.372656250695 EW= 190.327622508677 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9357 247 1 27 ---- TOTAL ENERGY FOR 9357 -TH ITER= -78.604865433492 edel = -0.211576D-07 : SOLVER = SUBMAT + RMM3 KI= 30.046681051037 HA= 266.288202012967 XC= -23.851166092994 LO= -558.788856045322 NL= 17.372651132143 EW= 190.327622508677 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9358 247 1 28 ---- TOTAL ENERGY FOR 9358 -TH ITER= -78.604865463178 edel = -0.296859D-07 : SOLVER = SUBMAT + RMM3 KI= 30.046662132082 HA= 266.287653784729 XC= -23.851157682499 LO= -558.788291950889 NL= 17.372645744722 EW= 190.327622508677 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9359 247 1 29 ---- TOTAL ENERGY FOR 9359 -TH ITER= -78.604865481297 edel = -0.181183D-07 : SOLVER = SUBMAT + RMM3 KI= 30.046636315310 HA= 266.286158331904 XC= -23.851146728188 LO= -558.786775894459 NL= 17.372639985460 EW= 190.327622508677 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9360 247 1 30 ---- TOTAL ENERGY FOR 9360 -TH ITER= -78.604865485064 edel = -0.376737D-08 : SOLVER = SUBMAT + RMM3 KI= 30.046626551532 HA= 266.285862886144 XC= -23.851142839702 LO= -558.786471398671 NL= 17.372636806956 EW= 190.327622508677 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9361 247 1 31 ---- TOTAL ENERGY FOR 9361 -TH ITER= -78.604865486863 edel = -0.179892D-08 : SOLVER = SUBMAT + RMM3 KI= 30.046626754834 HA= 266.285891814150 XC= -23.851142913945 LO= -558.786500296113 NL= 17.372636645535 EW= 190.327622508677 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1799D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.984664970444D-03 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 9361 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.325602 5.379281 12.041824 -0.000042 0.000000 0.000984 0.000985 !forc 2 11 9.919588 1.793094 32.942892 0.000042 0.000000 -0.000984 0.000985 !forc 3 2 8.443619 5.379281 10.620597 0.000013 0.000000 0.000870 0.000870 !forc 4 12 5.801572 1.793094 34.364119 -0.000013 0.000000 -0.000870 0.000870 !forc 5 3 3.829705 1.793094 9.295372 -0.000016 0.000000 0.000810 0.000810 !forc 6 13 10.415486 5.379281 35.689344 0.000016 0.000000 -0.000810 0.000810 !forc 7 4 10.521227 1.793094 9.123781 -0.000039 0.000000 0.000754 0.000755 !forc 8 14 3.723964 5.379281 35.860935 0.000039 0.000000 -0.000754 0.000755 !forc 9 5 0.064531 1.793094 6.857828 -0.000016 0.000000 0.000544 0.000544 !forc 10 15 -0.124546 5.379281 38.144234 0.000016 0.000000 -0.000544 0.000544 STRESS TENSOR KI 0.0042982239 -0.0000000000 0.0000093522 -0.0000000000 0.0043355742 -0.0000000000 0.0000093522 -0.0000000000 0.0043809851 STRESS TENSOR G1 -0.0004274310 0.0000000000 -0.0000045740 0.0000000000 -0.0004257588 0.0000000000 -0.0000045740 0.0000000000 -0.0004376178 STRESS TENSOR G2 0.0003029238 -0.0000000000 0.0000030322 -0.0000000000 0.0003028436 -0.0000000000 0.0000030322 -0.0000000000 0.0003090514 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014580308 0.0000000000 0.0000000000 0.0000000000 -0.0014580308 0.0000000000 0.0000000000 0.0000000000 -0.0014580308 STRESS TENSOR XC -0.0015825379 0.0000000000 -0.0000015418 0.0000000000 -0.0015809460 0.0000000000 -0.0000015418 0.0000000000 -0.0015865972 STRESS TENSOR LO -0.1164621484 -0.0000000000 0.0009976763 -0.0000000000 -0.1185053115 0.0000000000 0.0009976763 0.0000000000 0.1120085662 STRESS TENSOR HA 0.0561108245 0.0000000000 -0.0003138505 0.0000000000 0.0569615744 -0.0000000000 -0.0003138505 -0.0000000000 -0.0554011524 STRESS TENSOR NL 0.0052755057 0.0000000000 -0.0000538357 0.0000000000 0.0052822363 -0.0000000000 -0.0000538357 -0.0000000000 0.0052447146 STRESS TENSOR EW 0.0523500676 0.0000000000 -0.0006381649 0.0000000000 0.0535182972 -0.0000000000 -0.0006381649 -0.0000000000 -0.0646478852 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000100646 0.0000000000 -0.0000003644 0.0000000000 0.0000114245 0.0000000000 -0.0000003644 0.0000000000 -0.0000013689 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000100646 0.0000000000 -0.0000003644 0.0000000000 0.0000114245 0.0000000000 -0.0000003644 0.0000000000 -0.0000013689 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.32560247 5.37928101 12.04182372 0.3035027 0.7500000 0.2677008 !ion 2 8.44361886 5.37928101 10.62059653 0.5912391 0.7500000 0.2362303 !ion 3 3.82970487 1.79309367 9.29537189 0.2685811 0.2500000 0.2066579 !ion 4 10.52122667 1.79309367 9.12378107 0.7363341 0.2500000 0.2030252 !ion 5 0.06453142 1.79309367 6.85782810 0.0051504 0.2500000 0.1523912 !ion 6 7.02102287 1.79309367 6.18174413 0.4913790 0.2500000 0.1375552 !ion 7 -0.00072242 5.37928101 4.19887800 0.0003409 0.7500000 0.0933043 !ion 8 7.16740711 5.37928101 3.59677741 0.5013710 0.7500000 0.0801180 !ion 9 3.38894431 5.37928101 1.30101507 0.2370245 0.7500000 0.0290015 !ion 10 10.92925503 5.37928101 1.28724834 0.7641267 0.7500000 0.0288987 !ion 11 9.91958821 1.79309367 32.94289218 0.6964973 0.2500000 0.7322992 !ion 12 5.80157182 1.79309367 34.36411937 0.4087609 0.2500000 0.7637697 !ion 13 10.41548581 5.37928101 35.68934401 0.7314189 0.7500000 0.7933421 !ion 14 3.72396401 5.37928101 35.86093483 0.2636659 0.7500000 0.7969748 !ion 15 -0.12454639 5.37928101 38.14423355 -0.0051504 0.7500000 0.8476088 !ion 16 7.22416781 5.37928101 38.80297177 0.5086210 0.7500000 0.8624448 !ion 17 -0.05929255 1.79309367 40.80318366 -0.0003409 0.2500000 0.9066957 !ion 18 7.07778357 1.79309367 41.38793849 0.4986290 0.2500000 0.9198820 !ion 19 10.85624637 1.79309367 43.68370083 0.7629755 0.2500000 0.9709985 !ion 20 3.31593565 1.79309367 43.69746756 0.2358733 0.2500000 0.9711013 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.06323936 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.010260 0.021539 0.028513 0.075833 0.087162 0.103537 ik = 2 0.034369 0.047528 0.054163 0.104235 0.105666 0.135244 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07400 3 1 2 15 m_ES_Vnonlocal_W 0.03300 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 36 3 4 11 betar_dot_Psi 0.02300 10 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01400 2 6 7 10 modified_gram_schmidt 0.01200 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00600 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 30 m_CD_wd_chgq 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303503 0.750000 0.267701 4.3256 5.3793 12.0418 1 1 1 !** 2 0.591239 0.750000 0.236230 8.4436 5.3793 10.6206 1 1 1 !** 3 0.268581 0.250000 0.206658 3.8297 1.7931 9.2954 1 1 1 !** 4 0.736334 0.250000 0.203025 10.5212 1.7931 9.1238 1 1 1 !** 5 0.005150 0.250000 0.152391 0.0645 1.7931 6.8578 1 1 1 !** 6 0.491379 0.250000 0.137555 7.0210 1.7931 6.1817 1 1 1 !** 7 0.000341 0.750000 0.093304 -0.0007 5.3793 4.1989 1 1 1 !** 8 0.501371 0.750000 0.080118 7.1674 5.3793 3.5968 1 1 1 !** 9 0.237025 0.750000 0.029001 3.3889 5.3793 1.3010 1 1 1 !** 10 0.764127 0.750000 0.028899 10.9293 5.3793 1.2872 1 1 1 !** 11 0.696497 0.250000 0.732299 9.9196 1.7931 32.9429 1 1 1 !** 12 0.408761 0.250000 0.763770 5.8016 1.7931 34.3641 1 1 1 !** 13 0.731419 0.750000 0.793342 10.4155 5.3793 35.6893 1 1 1 !** 14 0.263666 0.750000 0.796975 3.7240 5.3793 35.8609 1 1 1 !** 15 -0.005150 0.750000 0.847609 -0.1245 5.3793 38.1442 1 1 1 !** 16 0.508621 0.750000 0.862445 7.2242 5.3793 38.8030 1 1 1 !** 17 -0.000341 0.250000 0.906696 -0.0593 1.7931 40.8032 1 1 1 !** 18 0.498629 0.250000 0.919882 7.0778 1.7931 41.3879 1 1 1 !** 19 0.762975 0.250000 0.970999 10.8562 1.7931 43.6837 1 1 1 !** 20 0.235873 0.250000 0.971101 3.3159 1.7931 43.6975 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.3052056498 -0.0000000000 -0.0173457534 b_vector -0.0000000000 7.1723746760 -0.0000000000 c_vector -0.0600149706 0.0000000000 45.0020616535 -- stress tensor obtained from iteration_unit_cell 247 -- -0.0000100646 0.0000000000 -0.0000003644 0.0000000000 0.0000114245 0.0000000000 -0.0000003644 0.0000000000 -0.0000013689 -- current cps and pos -- 4.3256024685 5.3792810070 12.0418237152 0.3035026990 0.7500000000 0.2677008065 8.4436188574 5.3792810070 10.6205965257 0.5912390511 0.7500000000 0.2362303331 3.8297048682 1.7930936690 9.2953718879 0.2685810696 0.2500000000 0.2066578794 10.5212266709 1.7930936690 9.1237810666 0.7363341347 0.2500000000 0.2030252171 0.0645314196 1.7930936690 6.8578281047 0.0051503749 0.2500000000 0.1523911836 7.0210228669 1.7930936690 6.1817441279 0.4913790413 0.2500000000 0.1375551973 -0.0007224164 5.3792810070 4.1988779977 0.0003409413 0.7500000000 0.0933042567 7.1674071088 5.3792810070 3.5967774058 0.5013710087 0.7500000000 0.0801179753 3.3889443116 5.3792810070 1.3010150688 0.2370245432 0.7500000000 0.0290014810 10.9292550265 5.3792810070 1.2872483352 0.7641266858 0.7500000000 0.0288987358 9.9195882107 1.7930936690 32.9428921849 0.6964973010 0.2500000000 0.7322991935 5.8015718218 1.7930936690 34.3641193744 0.4087609489 0.2500000000 0.7637696669 10.4154858109 5.3792810070 35.6893440122 0.7314189304 0.7500000000 0.7933421206 3.7239640083 5.3792810070 35.8609348335 0.2636658653 0.7500000000 0.7969747829 -0.1245463903 5.3792810070 38.1442335488 -0.0051503749 0.7500000000 0.8476088164 7.2241678122 5.3792810070 38.8029717722 0.5086209587 0.7500000000 0.8624448027 -0.0592925542 1.7930936690 40.8031836558 -0.0003409413 0.2500000000 0.9066957433 7.0777835703 1.7930936690 41.3879384942 0.4986289913 0.2500000000 0.9198820247 10.8562463675 1.7930936690 43.6837008313 0.7629754568 0.2500000000 0.9709985190 3.3159356526 1.7930936690 43.6974675649 0.2358733142 0.2500000000 0.9711012642 -- max. stress : 0.0000114245 -- -- force acting on the unit cell -- a_vector -0.0001439694 -0.0000000000 -0.0000051889 b_vector 0.0000000000 0.0000819409 0.0000000000 c_vector -0.0000157942 0.0000000000 -0.0000615807 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0008915986 -0.0000000000 0.0000203916 b_vector -0.0000000000 0.0005625088 0.0000000000 c_vector 0.0000584008 0.0000000000 -0.0078591466 max: 0.0078591466 -- new lattice -- a_vector 14.3043140511 -0.0000000000 -0.0173253618 b_vector -0.0000000000 7.1729371848 -0.0000000000 c_vector -0.0599565698 0.0000000000 44.9942025069 -- new cps and pos -- 4.3253474998 5.3797028886 12.0397260042 0.3035026990 0.7500000000 0.2677008065 8.4431055055 5.3797028886 10.6187520132 0.5912390511 0.7500000000 0.2362303331 3.8294774707 1.7932342962 9.2937532101 0.2685810696 0.2500000000 0.2066578794 10.5205820132 1.7932342962 9.1222004767 0.7363341347 0.2500000000 0.2030252171 0.0645357273 1.7932342962 6.8566305451 0.0051503749 0.2500000000 0.1523911836 7.0205927874 1.7932342962 6.1806730815 0.4913790413 0.2500000000 0.1375551973 -0.0007172714 5.3797028886 4.1981447128 0.0003409413 0.7500000000 0.0933042567 7.1669647661 5.3797028886 3.5961579707 0.5013710087 0.7500000000 0.0801179753 3.3887346746 5.3797028886 1.3007919752 0.2370245432 0.7500000000 0.0290014810 10.9285754199 5.3797028886 1.2870367975 0.7641266858 0.7500000000 0.0288987358 9.9190099815 1.7932342962 32.9371511409 0.6964973010 0.2500000000 0.7322991935 5.8012519758 1.7932342962 34.3581251319 0.4087609489 0.2500000000 0.7637696669 10.4148800106 5.3797028886 35.6831239350 0.7314189304 0.7500000000 0.7933421206 3.7237754681 5.3797028886 35.8546766684 0.2636658653 0.7500000000 0.7969747829 -0.1244922972 5.3797028886 38.1375719618 -0.0051503749 0.7500000000 0.8476088164 7.2237646939 5.3797028886 38.7962040636 0.5086209587 0.7500000000 0.8624448027 -0.0592392985 1.7932342962 40.7960577941 -0.0003409413 0.2500000000 0.9066957433 7.0773927152 1.7932342962 41.3807191744 0.4986289913 0.2500000000 0.9198820247 10.8556228067 1.7932342962 43.6760851699 0.7629754568 0.2500000000 0.9709985190 3.3157820614 1.7932342962 43.6898403476 0.2358733142 0.2500000000 0.9711012642 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4393 0.0000 0.0002 14.3043 -0.0000 -0.0600 0.0000 0.8760 0.0000 -0.0000 7.1729 0.0000 0.0006 -0.0000 0.1396 -0.0173 -0.0000 44.9942 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.30432 a2= 7.17294 a3= 44.99424 a.u. a = 90.00000 b = 90.14575 g = 90.00000 deg. axis angle 19.52410 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4393 0.0000 0.0002 14.3043 -0.0000 -0.0600 0.0000 0.8760 0.0000 -0.0000 7.1729 0.0000 0.0006 -0.0000 0.1396 -0.0173 -0.0000 44.9942 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.325347500 5.379702889 12.039726004 0.000000000 2 8.443105505 5.379702889 10.618752013 0.000000000 3 3.829477471 1.793234296 9.293753210 0.000000000 4 10.520582013 1.793234296 9.122200477 0.000000000 5 0.064535727 1.793234296 6.856630545 0.000000000 6 7.020592787 1.793234296 6.180673081 0.000000000 7 -0.000717271 5.379702889 4.198144713 0.000000000 8 7.166964766 5.379702889 3.596157971 0.000000000 9 3.388734675 5.379702889 1.300791975 0.000000000 10 10.928575420 5.379702889 1.287036798 0.000000000 11 9.919009981 1.793234296 32.937151141 0.000000000 12 5.801251976 1.793234296 34.358125132 0.000000000 13 10.414880011 5.379702889 35.683123935 0.000000000 14 3.723775468 5.379702889 35.854676668 0.000000000 15 -0.124492297 5.379702889 38.137571962 0.000000000 16 7.223764694 5.379702889 38.796204064 0.000000000 17 -0.059239298 1.793234296 40.796057794 0.000000000 18 7.077392715 1.793234296 41.380719174 0.000000000 19 10.855622807 1.793234296 43.676085170 0.000000000 20 3.315782061 1.793234296 43.689840348 0.000000000 === Symmetrized internal coordinates === 1 0.303502699 0.750000000 0.267700806 2 0.591239051 0.750000000 0.236230333 3 0.268581070 0.250000000 0.206657879 4 0.736334135 0.250000000 0.203025217 5 0.005150375 0.250000000 0.152391184 6 0.491379041 0.250000000 0.137555197 7 0.000340941 0.750000000 0.093304257 8 0.501371009 0.750000000 0.080117975 9 0.237024543 0.750000000 0.029001481 10 0.764126686 0.750000000 0.028898736 11 0.696497301 0.250000000 0.732299194 12 0.408760949 0.250000000 0.763769667 13 0.731418930 0.750000000 0.793342121 14 0.263665865 0.750000000 0.796974783 15 -0.005150375 0.750000000 0.847608816 16 0.508620959 0.750000000 0.862444803 17 -0.000340941 0.250000000 0.906695743 18 0.498628991 0.250000000 0.919882025 19 0.762975457 0.250000000 0.970998519 20 0.235873314 0.250000000 0.971101264 === Lattice parameters === a ,b ,c = 14.30432454 7.17293718 44.99424245 Bohr alpha,beta,gamma = 90.00000000 90.14574539 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 3.5865 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 3.5865 -0.0000 -1.0000 -0.0000 0.5000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 58 KNXP,KNYP,KNZP = 19 10 58 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 58 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5003 39907 39907 !pwBS kgp_reduced = 39907 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 39907 !kgp = 39907 !kgp_reduced = 39907 !|| ista_kngp, iend_kngp = 1, 1996, mp_kngp = 1996, kngp = 39907 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 777 n_rGpv = 19 10 58 mmdim = 38 20 116 !pwBS: g_list size = 38 20 116 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 145763648 224295296 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 221783296 221783488 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1097 -0.3285 0.0697 -0.2500 -0.3750 0.5000 0.5000 2 -0.1097 -0.1095 0.0697 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5011 5011 6189 !# JJT(=sum(iba)) = 9967 MEAN GRV = 3.99984225 !# pwbs kg_gamma = 0 ! iba( 1) = 4956, nbase( 4956, 1) = 6189 ! iba( 2) = 5011, nbase( 5011, 2) = 5679 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 1996, mp_kgpm = 1996, kgpm = 39907 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4956 <> !|| ik = 2 iba( 2) = 5011 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002068187249 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2068187249D-02 alf = 2.166667 aamin = 13.000000 ! kg = 39907 newldg = 13273 Ewald sum = 0.190271186771D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 14 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.84500 1 1 2 8 m_XC_cal_potential 0.08600 4 2 3 13 m_ES_WF_in_Rspace(1) 0.03500 42 3 4 15 m_ES_Vnonlocal_W 0.03300 8 4 5 11 betar_dot_Psi 0.02900 12 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 10 modified_gram_schmidt 0.01400 4 8 9 16 evolve_WFs_in_subspace 0.01400 2 9 10 4 m_PP_local_part 0.01300 1 10 11 12 energy_eigen_values 0.01200 4 11 12 22 m_CD_softpart 0.00700 1 12 13 25 m_CD_mix_pulay 0.00100 1 13 14 30 m_CD_wd_chgq 0.00100 1 14 <> ---- iteration(total, unitcell, ionic, elelctronic) = 9362 248 1 1 ---- TOTAL ENERGY FOR 9362 -TH ITER= -49.129129456003 edel = 0.294757D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.143218937780 HA= 202.503057145903 XC= -21.950651323326 LO= -488.594446735978 NL= 17.498510741358 EW= 190.271186771271 PC= 0.000000000000 EN= -0.000004993012 PHYSICALLY CORRECT ENERGY = -49.129126959497 ### Warning(4202): Number of <> = 989, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 9362) >> no id subroutine name time(sec) r(%) count no(2) 1 17 decide_correction_vector 0.05700 21.27 6 1 2 21 evolve_WFs_in_subspace 0.05700 21.27 6 2 3 15 m_ES_Vnonlocal_W 0.04000 14.93 8 3 4 20 prepare_Hloc_phi 0.03900 14.55 6 4 5 13 m_ES_WF_in_Rspace(1) 0.03800 14.18 54 5 6 11 betar_dot_Psi 0.03100 11.57 10 6 7 8 m_XC_cal_potential 0.02400 8.96 2 7 8 16 evolve_WFs_in_subspace 0.01900 7.09 2 8 9 22 m_CD_softpart 0.00800 2.99 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.61 6 10 Total cputime of ( 9362 )-th iteration 0.26800 / 2032.024 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9363 248 1 2 ---- TOTAL ENERGY FOR 9363 -TH ITER= -75.968106763887 edel = -0.268390D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.701331981511 HA= 286.348009699239 XC= -24.259962933280 LO= -581.777376298056 NL= 20.748704015427 EW= 190.271186771271 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 68, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 9363) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.57 6 1 2 17 decide_correction_vector 0.05500 21.40 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04700 18.29 54 3 4 15 m_ES_Vnonlocal_W 0.04000 15.56 8 4 5 20 prepare_Hloc_phi 0.03900 15.18 6 5 6 11 betar_dot_Psi 0.03000 11.67 10 6 7 8 m_XC_cal_potential 0.02200 8.56 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.06 2 8 9 22 m_CD_softpart 0.00800 3.11 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.33 6 10 Total cputime of ( 9363 )-th iteration 0.25700 / 2032.282 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9364 248 1 3 ---- TOTAL ENERGY FOR 9364 -TH ITER= -77.744245633726 edel = -0.177614D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.661231248583 HA= 283.775251106590 XC= -24.385020474928 LO= -578.731776578408 NL= 19.664882293167 EW= 190.271186771271 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9365 248 1 4 ---- TOTAL ENERGY FOR 9365 -TH ITER= -78.195904976610 edel = -0.451659D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.220906650620 HA= 279.996403078528 XC= -24.277787644089 LO= -574.327984768486 NL= 18.921370935546 EW= 190.271186771271 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9366 248 1 5 ---- TOTAL ENERGY FOR 9366 -TH ITER= -78.432238818298 edel = -0.236334D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.343409513132 HA= 276.275337884341 XC= -23.965027121520 LO= -569.005243454813 NL= 17.648097589291 EW= 190.271186771271 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9367 248 1 6 ---- TOTAL ENERGY FOR 9367 -TH ITER= -78.462993307745 edel = -0.307545D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.328319035777 HA= 275.590676459497 XC= -23.958080966582 LO= -568.288964903381 NL= 17.593870295674 EW= 190.271186771271 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9368 248 1 7 ---- TOTAL ENERGY FOR 9368 -TH ITER= -78.524351163056 edel = -0.613579D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.319605228821 HA= 273.375228010907 XC= -23.955855001572 LO= -566.035122724232 NL= 17.500606551749 EW= 190.271186771271 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9369 248 1 8 ---- TOTAL ENERGY FOR 9369 -TH ITER= -78.539143690196 edel = -0.147925D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.271885539350 HA= 272.718545928529 XC= -23.938233086280 LO= -565.316448348386 NL= 17.453919505320 EW= 190.271186771271 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 235, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9370 248 1 9 ---- TOTAL ENERGY FOR 9370 -TH ITER= -78.579036455258 edel = -0.398928D-01 : SOLVER = SUBMAT + RMM3 KI= 30.169674682755 HA= 270.141779798407 XC= -23.899126177316 LO= -562.679726586946 NL= 17.417175056572 EW= 190.271186771271 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1302, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 9370) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03900 23.78 8 1 2 11 betar_dot_Psi 0.03100 18.90 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 17.68 36 3 4 8 m_XC_cal_potential 0.02400 14.63 2 4 5 16 evolve_WFs_in_subspace 0.01300 7.93 2 5 6 10 modified_gram_schmidt 0.00800 4.88 2 6 7 22 m_CD_softpart 0.00700 4.27 1 7 8 12 energy_eigen_values 0.00500 3.05 2 8 9 23 m_CD_hardpart 0.00100 0.61 1 9 Total cputime of ( 9370 )-th iteration 0.16400 / 2033.993 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9371 248 1 10 ---- TOTAL ENERGY FOR 9371 -TH ITER= -78.590529004875 edel = -0.114925D-01 : SOLVER = SUBMAT + RMM3 KI= 30.124507356003 HA= 268.849326951320 XC= -23.882720147258 LO= -561.352699601862 NL= 17.399869665650 EW= 190.271186771271 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 405, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9372 248 1 11 ---- TOTAL ENERGY FOR 9372 -TH ITER= -78.591924534510 edel = -0.139553D-02 : SOLVER = SUBMAT + RMM3 KI= 30.140491286346 HA= 269.040246952324 XC= -23.888655900365 LO= -561.566502978041 NL= 17.411309333957 EW= 190.271186771271 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3031, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9373 248 1 12 ---- TOTAL ENERGY FOR 9373 -TH ITER= -78.593434671162 edel = -0.151014D-02 : SOLVER = SUBMAT + RMM3 KI= 30.147051473926 HA= 268.263296822797 XC= -23.890053790374 LO= -560.799778331547 NL= 17.414862382766 EW= 190.271186771271 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3684, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9374 248 1 13 ---- TOTAL ENERGY FOR 9374 -TH ITER= -78.602145577081 edel = -0.871091D-02 : SOLVER = SUBMAT + RMM3 KI= 30.104450324682 HA= 266.943947401334 XC= -23.873362011036 LO= -559.446381994571 NL= 17.398013931240 EW= 190.271186771271 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3971, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9375 248 1 14 ---- TOTAL ENERGY FOR 9375 -TH ITER= -78.602736246445 edel = -0.590669D-03 : SOLVER = SUBMAT + RMM3 KI= 30.057991118987 HA= 265.621776688895 XC= -23.854071375951 LO= -558.081038143246 NL= 17.381418693600 EW= 190.271186771271 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3580, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9376 248 1 15 ---- TOTAL ENERGY FOR 9376 -TH ITER= -78.604165044791 edel = -0.142880D-02 : SOLVER = SUBMAT + RMM3 KI= 30.048030696668 HA= 265.772594405531 XC= -23.851174152643 LO= -558.212739892162 NL= 17.367937126544 EW= 190.271186771271 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1859, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9377 248 1 16 ---- TOTAL ENERGY FOR 9377 -TH ITER= -78.604686299750 edel = -0.521255D-03 : SOLVER = SUBMAT + RMM3 KI= 30.047779180793 HA= 266.117663938043 XC= -23.851229588626 LO= -558.560855938367 NL= 17.370769337136 EW= 190.271186771271 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9378 248 1 17 ---- TOTAL ENERGY FOR 9378 -TH ITER= -78.604813704030 edel = -0.127404D-03 : SOLVER = SUBMAT + RMM3 KI= 30.051435716094 HA= 266.304830823150 XC= -23.853155985342 LO= -558.753000828293 NL= 17.373889799091 EW= 190.271186771271 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9379 248 1 18 ---- TOTAL ENERGY FOR 9379 -TH ITER= -78.604757659289 edel = 0.560447D-04 : SOLVER = SUBMAT + RMM3 KI= 30.053608644953 HA= 266.452160973620 XC= -23.854119977062 LO= -558.902265665966 NL= 17.374671593896 EW= 190.271186771271 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9380 248 1 19 ---- TOTAL ENERGY FOR 9380 -TH ITER= -78.604815744006 edel = -0.580847D-04 : SOLVER = SUBMAT + RMM3 KI= 30.051283160508 HA= 266.383464809721 XC= -23.853090894756 LO= -558.831236699401 NL= 17.373577108651 EW= 190.271186771271 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9381 248 1 20 ---- TOTAL ENERGY FOR 9381 -TH ITER= -78.604856586517 edel = -0.408425D-04 : SOLVER = SUBMAT + RMM3 KI= 30.049396509177 HA= 266.278945636391 XC= -23.852279532748 LO= -558.725387684098 NL= 17.373281713490 EW= 190.271186771271 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9382 248 1 21 ---- TOTAL ENERGY FOR 9382 -TH ITER= -78.604862480721 edel = -0.589420D-05 : SOLVER = SUBMAT + RMM3 KI= 30.048586687341 HA= 266.231070764998 XC= -23.851952752832 LO= -558.676724561077 NL= 17.372970609579 EW= 190.271186771271 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9383 248 1 22 ---- TOTAL ENERGY FOR 9383 -TH ITER= -78.604861916073 edel = 0.564649D-06 : SOLVER = SUBMAT + RMM3 KI= 30.047982933501 HA= 266.204740989338 XC= -23.851693108423 LO= -558.649845219677 NL= 17.372765717918 EW= 190.271186771271 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9384 248 1 23 ---- TOTAL ENERGY FOR 9384 -TH ITER= -78.604863207992 edel = -0.129192D-05 : SOLVER = SUBMAT + RMM3 KI= 30.048179135901 HA= 266.214649410398 XC= -23.851780438163 LO= -558.659962477072 NL= 17.372864389674 EW= 190.271186771271 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9385 248 1 24 ---- TOTAL ENERGY FOR 9385 -TH ITER= -78.604863684418 edel = -0.476426D-06 : SOLVER = SUBMAT + RMM3 KI= 30.048231055255 HA= 266.218521140677 XC= -23.851801560108 LO= -558.663905396553 NL= 17.372904305040 EW= 190.271186771271 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9386 248 1 25 ---- TOTAL ENERGY FOR 9386 -TH ITER= -78.604864080373 edel = -0.395955D-06 : SOLVER = SUBMAT + RMM3 KI= 30.048418271308 HA= 266.226619971537 XC= -23.851877832857 LO= -558.672223373046 NL= 17.373012111414 EW= 190.271186771271 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9387 248 1 26 ---- TOTAL ENERGY FOR 9387 -TH ITER= -78.604864149700 edel = -0.693269D-07 : SOLVER = SUBMAT + RMM3 KI= 30.048578458075 HA= 266.235937685559 XC= -23.851938713152 LO= -558.681701261234 NL= 17.373072909781 EW= 190.271186771271 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9388 248 1 27 ---- TOTAL ENERGY FOR 9388 -TH ITER= -78.604864212766 edel = -0.630653D-07 : SOLVER = SUBMAT + RMM3 KI= 30.048534795536 HA= 266.234006954916 XC= -23.851921432017 LO= -558.679714676504 NL= 17.373043374032 EW= 190.271186771271 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 9388) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03900 23.49 8 1 2 11 betar_dot_Psi 0.03000 18.07 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02600 15.66 36 3 4 8 m_XC_cal_potential 0.02400 14.46 2 4 5 16 evolve_WFs_in_subspace 0.01300 7.83 2 5 6 10 modified_gram_schmidt 0.00700 4.22 2 6 7 22 m_CD_softpart 0.00700 4.22 1 7 8 12 energy_eigen_values 0.00600 3.61 2 8 9 23 m_CD_hardpart 0.00100 0.60 1 9 10 25 m_CD_mix_pulay 0.00100 0.60 1 10 Total cputime of ( 9388 )-th iteration 0.16600 / 2036.877 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9389 248 1 28 ---- TOTAL ENERGY FOR 9389 -TH ITER= -78.604864239480 edel = -0.267144D-07 : SOLVER = SUBMAT + RMM3 KI= 30.048464767104 HA= 266.231498016536 XC= -23.851893909053 LO= -558.677139905674 NL= 17.373020020335 EW= 190.271186771271 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 9389) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03900 24.38 8 1 2 11 betar_dot_Psi 0.03100 19.37 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 16.88 36 3 4 8 m_XC_cal_potential 0.02300 14.37 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.12 2 5 6 22 m_CD_softpart 0.00700 4.38 1 6 7 12 energy_eigen_values 0.00500 3.12 2 7 8 10 modified_gram_schmidt 0.00300 1.88 2 8 9 25 m_CD_mix_pulay 0.00100 0.62 1 9 Total cputime of ( 9389 )-th iteration 0.16000 / 2037.038 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9390 248 1 29 ---- TOTAL ENERGY FOR 9390 -TH ITER= -78.604864262579 edel = -0.230993D-07 : SOLVER = SUBMAT + RMM3 KI= 30.048468591157 HA= 266.231553825182 XC= -23.851895410428 LO= -558.677199877687 NL= 17.373021837927 EW= 190.271186771271 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9391 248 1 30 ---- TOTAL ENERGY FOR 9391 -TH ITER= -78.604864266817 edel = -0.423735D-08 : SOLVER = SUBMAT + RMM3 KI= 30.048472689051 HA= 266.231597142788 XC= -23.851896956932 LO= -558.677250131277 NL= 17.373026218281 EW= 190.271186771271 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9392 248 1 31 ---- TOTAL ENERGY FOR 9392 -TH ITER= -78.604864269938 edel = -0.312127D-08 : SOLVER = SUBMAT + RMM3 KI= 30.048462489663 HA= 266.231217540496 XC= -23.851892809225 LO= -558.676860628929 NL= 17.373022366786 EW= 190.271186771271 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9393 248 1 32 ---- TOTAL ENERGY FOR 9393 -TH ITER= -78.604864285317 edel = -0.153786D-07 : SOLVER = SUBMAT + RMM3 KI= 30.048455948436 HA= 266.231021773489 XC= -23.851890326853 LO= -558.676656889527 NL= 17.373018437868 EW= 190.271186771271 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9394 248 1 33 ---- TOTAL ENERGY FOR 9394 -TH ITER= -78.604864286093 edel = -0.776325D-09 : SOLVER = SUBMAT + RMM3 KI= 30.048457270946 HA= 266.231236487927 XC= -23.851890908403 LO= -558.676872172556 NL= 17.373018264723 EW= 190.271186771271 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.7763D-09 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 9394 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.325347 5.379703 12.039726 -0.000058 0.000000 0.001013 0.001014 !forc 2 11 9.919010 1.793234 32.937151 0.000058 0.000000 -0.001013 0.001014 !forc 3 2 8.443106 5.379703 10.618752 0.000045 0.000000 0.000884 0.000886 !forc 4 12 5.801252 1.793234 34.358125 -0.000045 0.000000 -0.000884 0.000886 !forc 5 3 3.829477 1.793234 9.293753 -0.000033 0.000000 0.000852 0.000852 !forc 6 13 10.414880 5.379703 35.683124 0.000033 0.000000 -0.000852 0.000852 !forc 7 4 10.520582 1.793234 9.122200 -0.000041 0.000000 0.000794 0.000795 !forc 8 14 3.723775 5.379703 35.854677 0.000041 0.000000 -0.000794 0.000795 !forc 9 5 0.064536 1.793234 6.856631 -0.000017 0.000000 0.000534 0.000534 !forc 10 15 -0.124492 5.379703 38.137572 0.000017 0.000000 -0.000534 0.000534 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 39907 newldg = 13273 Ewald sum = 0.190064643865D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 9394) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03900 18.93 8 1 2 11 betar_dot_Psi 0.03700 17.96 12 2 3 8 m_XC_cal_potential 0.03600 17.48 3 3 4 13 m_ES_WF_in_Rspace(1) 0.03000 14.56 42 4 5 26 m_Force_term_drv_of_flmt 0.01600 7.77 1 5 6 16 evolve_WFs_in_subspace 0.01300 6.31 2 6 7 12 energy_eigen_values 0.01000 4.85 4 7 8 22 m_CD_softpart 0.00700 3.40 1 8 9 10 modified_gram_schmidt 0.00600 2.91 4 9 10 25 m_CD_mix_pulay 0.00100 0.49 1 10 Total cputime of ( 9394 )-th iteration 0.20600 / 2037.883 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9395 248 2 1 ---- TOTAL ENERGY FOR 9395 -TH ITER= -78.604891149873 edel = -0.268638D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.044871647893 HA= 266.026012275912 XC= -23.850409929924 LO= -558.261852526069 NL= 17.371843517566 EW= 190.064643864749 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 9395) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05700 22.09 6 1 2 17 decide_correction_vector 0.05400 20.93 6 2 3 15 m_ES_Vnonlocal_W 0.04200 16.28 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04000 15.50 54 4 5 20 prepare_Hloc_phi 0.04000 15.50 6 5 6 11 betar_dot_Psi 0.03000 11.63 10 6 7 8 m_XC_cal_potential 0.02300 8.91 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.04 2 8 9 22 m_CD_softpart 0.00800 3.10 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.71 6 10 Total cputime of ( 9395 )-th iteration 0.25800 / 2038.142 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9396 248 2 2 ---- TOTAL ENERGY FOR 9396 -TH ITER= -78.604891195620 edel = -0.457479D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.044774412611 HA= 266.016946546741 XC= -23.850378796194 LO= -558.252859433964 NL= 17.371982210437 EW= 190.064643864749 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9397 248 2 3 ---- TOTAL ENERGY FOR 9397 -TH ITER= -78.604891305624 edel = -0.110003D-06 : SOLVER = SUBMAT + RMM3 KI= 30.044842177024 HA= 266.019292629606 XC= -23.850407020709 LO= -558.255294490964 NL= 17.372031534670 EW= 190.064643864749 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 9397) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.00 8 1 2 11 betar_dot_Psi 0.03000 18.75 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 17.50 36 3 4 8 m_XC_cal_potential 0.02200 13.75 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.75 2 5 6 22 m_CD_softpart 0.00700 4.38 1 6 7 12 energy_eigen_values 0.00600 3.75 2 7 8 10 modified_gram_schmidt 0.00300 1.88 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 9397 )-th iteration 0.16000 / 2038.565 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9398 248 2 4 ---- TOTAL ENERGY FOR 9398 -TH ITER= -78.604891398092 edel = -0.924678D-07 : SOLVER = SUBMAT + RMM3 KI= 30.044895645089 HA= 266.022028447225 XC= -23.850425955478 LO= -558.258089530331 NL= 17.372056130655 EW= 190.064643864749 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9399 248 2 5 ---- TOTAL ENERGY FOR 9399 -TH ITER= -78.604891439648 edel = -0.415563D-07 : SOLVER = SUBMAT + RMM3 KI= 30.044980772884 HA= 266.027156989198 XC= -23.850457576473 LO= -558.263330013857 NL= 17.372114523851 EW= 190.064643864749 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9400 248 2 6 ---- TOTAL ENERGY FOR 9400 -TH ITER= -78.604891441991 edel = -0.234294D-08 : SOLVER = SUBMAT + RMM3 KI= 30.044978805775 HA= 266.027055873769 XC= -23.850455891083 LO= -558.263229649987 NL= 17.372115554786 EW= 190.064643864749 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9401 248 2 7 ---- TOTAL ENERGY FOR 9401 -TH ITER= -78.604891442322 edel = -0.330800D-09 : SOLVER = SUBMAT + RMM3 KI= 30.044982171227 HA= 266.027175368881 XC= -23.850456646990 LO= -558.263358291363 NL= 17.372122091175 EW= 190.064643864749 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.3308D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.960350107043D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 9401 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.325144 5.379703 12.043270 -0.000030 0.000000 0.000960 0.000960 !forc 2 11 9.919214 1.793234 32.933607 0.000030 0.000000 -0.000960 0.000960 !forc 3 2 8.443263 5.379703 10.621848 -0.000005 0.000000 0.000869 0.000869 !forc 4 12 5.801094 1.793234 34.355030 0.000005 0.000000 -0.000869 0.000869 !forc 5 3 3.829362 1.793234 9.296734 -0.000001 0.000000 0.000780 0.000780 !forc 6 13 10.414996 5.379703 35.680143 0.000001 0.000000 -0.000780 0.000780 !forc 7 4 10.520437 1.793234 9.124981 -0.000030 0.000000 0.000718 0.000719 !forc 8 14 3.723920 5.379703 35.851896 0.000030 0.000000 -0.000718 0.000719 !forc 9 5 0.064475 1.793234 6.858498 -0.000018 0.000000 0.000557 0.000557 !forc 10 15 -0.124431 5.379703 38.135704 0.000018 0.000000 -0.000557 0.000557 STRESS TENSOR KI 0.0042989840 0.0000000000 0.0000093539 0.0000000000 0.0043358602 0.0000000000 0.0000093539 0.0000000000 0.0043812902 STRESS TENSOR G1 -0.0004275203 -0.0000000000 -0.0000045764 -0.0000000000 -0.0004258428 0.0000000000 -0.0000045764 0.0000000000 -0.0004376941 STRESS TENSOR G2 0.0003029843 0.0000000000 0.0000030337 0.0000000000 0.0003029003 -0.0000000000 0.0000030337 -0.0000000000 0.0003091026 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014582087 -0.0000000000 0.0000000000 -0.0000000000 -0.0014582087 0.0000000000 0.0000000000 0.0000000000 -0.0014582087 STRESS TENSOR XC -0.0015827447 -0.0000000000 -0.0000015427 -0.0000000000 -0.0015811512 0.0000000000 -0.0000015427 0.0000000000 -0.0015868001 STRESS TENSOR LO -0.1163671483 -0.0000000000 0.0009971412 -0.0000000000 -0.1184102996 0.0000000000 0.0009971412 0.0000000000 0.1119124323 STRESS TENSOR HA 0.0560639659 0.0000000000 -0.0003136140 0.0000000000 0.0569143784 -0.0000000000 -0.0003136140 -0.0000000000 -0.0553539708 STRESS TENSOR NL 0.0052760971 0.0000000000 -0.0000537562 0.0000000000 0.0052829876 0.0000000000 -0.0000537562 0.0000000000 0.0052453961 STRESS TENSOR EW 0.0523007389 0.0000000000 -0.0006379005 0.0000000000 0.0534693947 -0.0000000000 -0.0006379005 -0.0000000000 -0.0646000817 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000101072 0.0000000000 -0.0000003184 0.0000000000 0.0000111702 -0.0000000000 -0.0000003184 -0.0000000000 -0.0000017340 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000101072 0.0000000000 -0.0000003184 0.0000000000 0.0000111702 -0.0000000000 -0.0000003184 -0.0000000000 -0.0000017340 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.32514362 5.37970289 12.04327022 0.3034888 0.7500000 0.2677796 !ion 2 8.44326337 5.37970289 10.62184760 0.5912504 0.7500000 0.2362991 !ion 3 3.82936171 1.79323430 9.29673430 0.2685733 0.2500000 0.2067241 !ion 4 10.52043704 1.79323430 9.12498074 0.7363243 0.2500000 0.2030870 !ion 5 0.06447457 1.79323430 6.85849828 0.0051463 0.2500000 0.1524327 !ion 6 7.02055512 1.79323430 6.18226930 0.4913766 0.2500000 0.1375907 !ion 7 -0.00074230 5.37970289 4.19962294 0.0003393 0.7500000 0.0933371 !ion 8 7.16689847 5.37970289 3.59738210 0.5013665 0.7500000 0.0801452 !ion 9 3.38864970 5.37970289 1.30093985 0.2370186 0.7500000 0.0290048 !ion 10 10.92864383 5.37970289 1.28722935 0.7641315 0.7500000 0.0289030 !ion 11 9.91921386 1.79323430 32.93360692 0.6965112 0.2500000 0.7322204 !ion 12 5.80109411 1.79323430 34.35502955 0.4087496 0.2500000 0.7637009 !ion 13 10.41499577 5.37970289 35.68014285 0.7314267 0.7500000 0.7932759 !ion 14 3.72392044 5.37970289 35.85189640 0.2636757 0.7500000 0.7969130 !ion 15 -0.12443114 5.37970289 38.13570422 -0.0051463 0.7500000 0.8475673 !ion 16 7.22380236 5.37970289 38.79460784 0.5086234 0.7500000 0.8624093 !ion 17 -0.05921427 1.79323430 40.79457956 -0.0003393 0.2500000 0.9066629 !ion 18 7.07745901 1.79323430 41.37949505 0.4986335 0.2500000 0.9198548 !ion 19 10.85570778 1.79323430 43.67593730 0.7629814 0.2500000 0.9709952 !ion 20 3.31571365 1.79323430 43.68964779 0.2358685 0.2500000 0.9710970 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.06231966 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.010317 0.021576 0.028547 0.075871 0.087194 0.103576 ik = 2 0.034412 0.047558 0.054195 0.104254 0.105689 0.135121 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 10 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.03900 8 2 3 11 betar_dot_Psi 0.03000 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02800 36 4 5 26 m_Force_term_drv_of_flmt 0.01500 1 5 6 16 evolve_WFs_in_subspace 0.01300 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00500 2 8 9 10 modified_gram_schmidt 0.00400 2 9 10 28 m_Force_term_Elocal_and_Epc 0.00100 1 10 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303489 0.750000 0.267780 4.3251 5.3797 12.0433 1 1 1 !** 2 0.591250 0.750000 0.236299 8.4433 5.3797 10.6218 1 1 1 !** 3 0.268573 0.250000 0.206724 3.8294 1.7932 9.2967 1 1 1 !** 4 0.736324 0.250000 0.203087 10.5204 1.7932 9.1250 1 1 1 !** 5 0.005146 0.250000 0.152433 0.0645 1.7932 6.8585 1 1 1 !** 6 0.491377 0.250000 0.137591 7.0206 1.7932 6.1823 1 1 1 !** 7 0.000339 0.750000 0.093337 -0.0007 5.3797 4.1996 1 1 1 !** 8 0.501366 0.750000 0.080145 7.1669 5.3797 3.5974 1 1 1 !** 9 0.237019 0.750000 0.029005 3.3886 5.3797 1.3009 1 1 1 !** 10 0.764131 0.750000 0.028903 10.9286 5.3797 1.2872 1 1 1 !** 11 0.696511 0.250000 0.732220 9.9192 1.7932 32.9336 1 1 1 !** 12 0.408750 0.250000 0.763701 5.8011 1.7932 34.3550 1 1 1 !** 13 0.731427 0.750000 0.793276 10.4150 5.3797 35.6801 1 1 1 !** 14 0.263676 0.750000 0.796913 3.7239 5.3797 35.8519 1 1 1 !** 15 -0.005146 0.750000 0.847567 -0.1244 5.3797 38.1357 1 1 1 !** 16 0.508623 0.750000 0.862409 7.2238 5.3797 38.7946 1 1 1 !** 17 -0.000339 0.250000 0.906663 -0.0592 1.7932 40.7946 1 1 1 !** 18 0.498634 0.250000 0.919855 7.0775 1.7932 41.3795 1 1 1 !** 19 0.762981 0.250000 0.970995 10.8557 1.7932 43.6759 1 1 1 !** 20 0.235869 0.250000 0.971097 3.3157 1.7932 43.6896 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.3043140511 -0.0000000000 -0.0173253618 b_vector -0.0000000000 7.1729371848 -0.0000000000 c_vector -0.0599565698 0.0000000000 44.9942025069 -- stress tensor obtained from iteration_unit_cell 248 -- -0.0000101072 0.0000000000 -0.0000003184 0.0000000000 0.0000111702 -0.0000000000 -0.0000003184 -0.0000000000 -0.0000017340 -- current cps and pos -- 4.3251436243 5.3797028886 12.0432702211 0.3034887764 0.7500000000 0.2677795716 8.4432633710 5.3797028886 10.6218475974 0.5912503757 0.7500000000 0.2362991370 3.8293617141 1.7932342962 9.2967342996 0.2685732549 0.2500000000 0.2067241313 10.5204370407 1.7932342962 9.1249807417 0.7363242588 0.2500000000 0.2030870049 0.0644745702 1.7932342962 6.8584982840 0.0051462734 0.2500000000 0.1524326927 7.0205551225 1.7932342962 6.1822693007 0.4913765569 0.2500000000 0.1375906724 -0.0007422984 5.3797028886 4.1996229443 0.0003393294 0.7500000000 0.0933371099 7.1668984702 5.3797028886 3.5973820952 0.5013664881 0.7500000000 0.0801451798 3.3886496973 5.3797028886 1.3009398494 0.2370186163 0.7500000000 0.0290047653 10.9286438271 5.3797028886 1.2872293527 0.7641314861 0.7500000000 0.0289030172 9.9192138569 1.7932342962 32.9336069240 0.6965112236 0.2500000000 0.7322204284 5.8010941103 1.7932342962 34.3550295477 0.4087496243 0.2500000000 0.7637008630 10.4149957672 5.3797028886 35.6801428455 0.7314267451 0.7500000000 0.7932758687 3.7239204406 5.3797028886 35.8518964034 0.2636757412 0.7500000000 0.7969129951 -0.1244311400 5.3797028886 38.1357042229 -0.0051462734 0.7500000000 0.8475673073 7.2238023588 5.3797028886 38.7946078444 0.5086234431 0.7500000000 0.8624093276 -0.0592142715 1.7932342962 40.7945795626 -0.0003393294 0.2500000000 0.9066628901 7.0774590110 1.7932342962 41.3794950499 0.4986335119 0.2500000000 0.9198548202 10.8557077839 1.7932342962 43.6759372957 0.7629813837 0.2500000000 0.9709952347 3.3157136542 1.7932342962 43.6896477924 0.2358685139 0.2500000000 0.9710969828 -- max. stress : 0.0000111702 -- -- force acting on the unit cell -- a_vector -0.0001445716 -0.0000000000 -0.0000045242 b_vector 0.0000000000 0.0000801228 0.0000000000 c_vector -0.0000137194 0.0000000000 -0.0000780004 !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0010413635 -0.0000000000 0.0000264864 b_vector -0.0000000000 0.0006570120 0.0000000000 c_vector 0.0000762491 0.0000000000 -0.0094782028 max: 0.0094782028 -- new lattice -- a_vector 14.3032726876 -0.0000000000 -0.0172988754 b_vector -0.0000000000 7.1735941968 -0.0000000000 c_vector -0.0598803208 0.0000000000 44.9847243041 -- new cps and pos -- 4.3248480001 5.3801956476 12.0407401903 0.3034887764 0.7500000000 0.2677795716 8.4426656820 5.3801956476 10.6196235664 0.5912503757 0.7500000000 0.2362991370 3.8290977942 1.7933985492 9.2947820399 0.2685732549 0.2500000000 0.2067241313 10.5196857447 1.7933985492 9.1230753445 0.7363242588 0.2500000000 0.2030870049 0.0644808339 1.7933985492 6.8570536323 0.0051462734 0.2500000000 0.1524326927 7.0200539120 1.7933985492 6.1809782032 0.4913765569 0.2500000000 0.1375906724 -0.0007355349 5.3801956476 4.1987382853 0.0003393294 0.7500000000 0.0933371099 7.1663824765 5.3801956476 3.5966357424 0.5013664881 0.7500000000 0.0801451798 3.3884050864 5.3801956476 1.3006712142 0.2370186163 0.7500000000 0.0290047653 10.9278502923 5.3801956476 1.2869756431 0.7641314861 0.7500000000 0.0289030172 9.9185443667 1.7933985492 32.9266852384 0.6965112236 0.2500000000 0.7322204284 5.8007266848 1.7933985492 34.3478018623 0.4087496243 0.2500000000 0.7637008630 10.4142945726 5.3801956476 35.6726433888 0.7314267451 0.7500000000 0.7932758687 3.7237066222 5.3801956476 35.8443500842 0.2636757412 0.7500000000 0.7969129951 -0.1243611546 5.3801956476 38.1276706718 -0.0051462734 0.7500000000 0.8475673073 7.2233384548 5.3801956476 38.7864472255 0.5086234431 0.7500000000 0.8624093276 -0.0591447859 1.7933985492 40.7859860188 -0.0003393294 0.2500000000 0.9066628901 7.0770098904 1.7933985492 41.3707896863 0.4986335119 0.2500000000 0.9198548202 10.8549872804 1.7933985492 43.6667542145 0.7629813837 0.2500000000 0.9709952347 3.3155420745 1.7933985492 43.6804497856 0.2358685139 0.2500000000 0.9710969828 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4393 0.0000 0.0002 14.3033 -0.0000 -0.0599 0.0000 0.8759 0.0000 -0.0000 7.1736 0.0000 0.0006 -0.0000 0.1397 -0.0173 -0.0000 44.9847 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.30328 a2= 7.17359 a3= 44.98476 a.u. a = 90.00000 b = 90.14556 g = 90.00000 deg. axis angle 19.52725 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4393 0.0000 0.0002 14.3033 -0.0000 -0.0599 0.0000 0.8759 0.0000 -0.0000 7.1736 0.0000 0.0006 -0.0000 0.1397 -0.0173 -0.0000 44.9847 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.324848000 5.380195648 12.040740190 0.000000000 2 8.442665682 5.380195648 10.619623566 0.000000000 3 3.829097794 1.793398549 9.294782040 0.000000000 4 10.519685745 1.793398549 9.123075344 0.000000000 5 0.064480834 1.793398549 6.857053632 0.000000000 6 7.020053912 1.793398549 6.180978203 0.000000000 7 -0.000735535 5.380195648 4.198738285 0.000000000 8 7.166382476 5.380195648 3.596635742 0.000000000 9 3.388405086 5.380195648 1.300671214 0.000000000 10 10.927850292 5.380195648 1.286975643 0.000000000 11 9.918544367 1.793398549 32.926685238 0.000000000 12 5.800726685 1.793398549 34.347801862 0.000000000 13 10.414294573 5.380195648 35.672643389 0.000000000 14 3.723706622 5.380195648 35.844350084 0.000000000 15 -0.124361155 5.380195648 38.127670672 0.000000000 16 7.223338455 5.380195648 38.786447226 0.000000000 17 -0.059144786 1.793398549 40.785986019 0.000000000 18 7.077009890 1.793398549 41.370789686 0.000000000 19 10.854987280 1.793398549 43.666754215 0.000000000 20 3.315542075 1.793398549 43.680449786 0.000000000 === Symmetrized internal coordinates === 1 0.303488776 0.750000000 0.267779572 2 0.591250376 0.750000000 0.236299137 3 0.268573255 0.250000000 0.206724131 4 0.736324259 0.250000000 0.203087005 5 0.005146273 0.250000000 0.152432693 6 0.491376557 0.250000000 0.137590672 7 0.000339329 0.750000000 0.093337110 8 0.501366488 0.750000000 0.080145180 9 0.237018616 0.750000000 0.029004765 10 0.764131486 0.750000000 0.028903017 11 0.696511224 0.250000000 0.732220428 12 0.408749624 0.250000000 0.763700863 13 0.731426745 0.750000000 0.793275869 14 0.263675741 0.750000000 0.796912995 15 -0.005146273 0.750000000 0.847567307 16 0.508623443 0.750000000 0.862409328 17 -0.000339329 0.250000000 0.906662890 18 0.498633512 0.250000000 0.919854820 19 0.762981384 0.250000000 0.970995235 20 0.235868514 0.250000000 0.971096983 === Lattice parameters === a ,b ,c = 14.30328315 7.17359420 44.98476416 Bohr alpha,beta,gamma = 90.00000000 90.14556331 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 3.5868 0.0000 1.0000 0.0000 0.5000 0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 3.5868 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 58 KNXP,KNYP,KNZP = 19 10 58 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 58 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5003 39891 39891 !pwBS kgp_reduced = 39891 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 39891 !kgp = 39891 !kgp_reduced = 39891 !|| ista_kngp, iend_kngp = 1, 1995, mp_kngp = 1995, kngp = 39891 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 777 n_rGpv = 19 10 58 mmdim = 38 20 116 !pwBS: g_list size = 38 20 116 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 193870016 145763456 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 104065280 216342848 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1097 -0.3285 0.0697 -0.2500 -0.3750 0.5000 0.5000 2 -0.1097 -0.1095 0.0697 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5012 5012 6189 !# JJT(=sum(iba)) = 9966 MEAN GRV = 3.99992255 !# pwbs kg_gamma = 0 ! iba( 1) = 4954, nbase( 4954, 1) = 6189 ! iba( 2) = 5012, nbase( 5012, 2) = 5677 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 1995, mp_kgpm = 1995, kgpm = 39891 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4954 <> !|| ik = 2 iba( 2) = 5012 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002068584138 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2068584138D-02 alf = 2.166667 aamin = 13.000000 ! kg = 39891 newldg = 13273 Ewald sum = 0.189996799627D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 13 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.83900 1 1 2 8 m_XC_cal_potential 0.08700 4 2 3 15 m_ES_Vnonlocal_W 0.03900 8 3 4 11 betar_dot_Psi 0.03600 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03400 42 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01500 1 7 8 16 evolve_WFs_in_subspace 0.01300 2 8 9 4 m_PP_local_part 0.01300 1 9 10 12 energy_eigen_values 0.01100 4 10 11 10 modified_gram_schmidt 0.00700 4 11 12 22 m_CD_softpart 0.00700 1 12 13 28 m_Force_term_Elocal_and_Epc 0.00100 1 13 <> ---- iteration(total, unitcell, ionic, elelctronic) = 9402 249 1 1 ---- TOTAL ENERGY FOR 9402 -TH ITER= -49.606915731210 edel = 0.289980D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.368138364997 HA= 206.200037854398 XC= -22.003174123681 LO= -492.764444549461 NL= 17.595727095997 EW= 189.996799626541 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1238, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 9402) >> no id subroutine name time(sec) r(%) count no(2) 1 17 decide_correction_vector 0.05800 22.57 6 1 2 21 evolve_WFs_in_subspace 0.05700 22.18 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04000 15.56 54 3 4 15 m_ES_Vnonlocal_W 0.04000 15.56 8 4 5 20 prepare_Hloc_phi 0.03800 14.79 6 5 6 11 betar_dot_Psi 0.03100 12.06 10 6 7 8 m_XC_cal_potential 0.02400 9.34 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.06 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01000 3.89 6 9 10 22 m_CD_softpart 0.00700 2.72 1 10 Total cputime of ( 9402 )-th iteration 0.25700 / 2040.498 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9403 249 1 2 ---- TOTAL ENERGY FOR 9403 -TH ITER= -75.948286883271 edel = -0.263414D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.738231612288 HA= 285.493571945821 XC= -24.250309280250 LO= -580.598405674145 NL= 20.671824886474 EW= 189.996799626541 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 107, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9404 249 1 3 ---- TOTAL ENERGY FOR 9404 -TH ITER= -77.717128485043 edel = -0.176884D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.698301837635 HA= 282.750309631133 XC= -24.382551123017 LO= -577.434244969002 NL= 19.654256511668 EW= 189.996799626541 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9405 249 1 4 ---- TOTAL ENERGY FOR 9405 -TH ITER= -78.198944060293 edel = -0.481816D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.222731872890 HA= 279.431702327372 XC= -24.278119785119 LO= -573.479420163339 NL= 18.907362061362 EW= 189.996799626541 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9406 249 1 5 ---- TOTAL ENERGY FOR 9406 -TH ITER= -78.434605830443 edel = -0.235662D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.331019250277 HA= 275.924644674192 XC= -23.960782089952 LO= -568.365349820106 NL= 17.639062528604 EW= 189.996799626541 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9407 249 1 6 ---- TOTAL ENERGY FOR 9407 -TH ITER= -78.465227095906 edel = -0.306213D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.325364652038 HA= 275.239417850130 XC= -23.956865416957 LO= -567.666210229037 NL= 17.596266421379 EW= 189.996799626541 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9408 249 1 7 ---- TOTAL ENERGY FOR 9408 -TH ITER= -78.518724696690 edel = -0.534976D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.328409782067 HA= 273.316161889398 XC= -23.959390579385 LO= -565.712496397574 NL= 17.511790982263 EW= 189.996799626541 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 9408) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06100 22.85 6 1 2 17 decide_correction_vector 0.05900 22.10 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04500 16.85 54 3 4 15 m_ES_Vnonlocal_W 0.04100 15.36 8 4 5 20 prepare_Hloc_phi 0.04000 14.98 6 5 6 11 betar_dot_Psi 0.03000 11.24 10 6 7 8 m_XC_cal_potential 0.02400 8.99 2 7 8 16 evolve_WFs_in_subspace 0.01300 4.87 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.12 6 9 10 22 m_CD_softpart 0.00700 2.62 1 10 Total cputime of ( 9408 )-th iteration 0.26700 / 2042.056 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9409 249 1 8 ---- TOTAL ENERGY FOR 9409 -TH ITER= -78.535783973106 edel = -0.170593D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.272223047505 HA= 272.590700945665 XC= -23.938588283040 LO= -564.911869221520 NL= 17.454949911742 EW= 189.996799626541 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 204, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 9409) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05700 22.09 6 1 2 17 decide_correction_vector 0.05500 21.32 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04500 17.44 54 3 4 15 m_ES_Vnonlocal_W 0.04000 15.50 8 4 5 20 prepare_Hloc_phi 0.04000 15.50 6 5 6 11 betar_dot_Psi 0.03000 11.63 10 6 7 8 m_XC_cal_potential 0.02400 9.30 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.04 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.71 6 9 10 22 m_CD_softpart 0.00700 2.71 1 10 Total cputime of ( 9409 )-th iteration 0.25800 / 2042.314 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9410 249 1 9 ---- TOTAL ENERGY FOR 9410 -TH ITER= -78.577864794948 edel = -0.420808D-01 : SOLVER = SUBMAT + RMM3 KI= 30.177534610768 HA= 269.999504830854 XC= -23.901715043602 LO= -562.268056136161 NL= 17.418067316652 EW= 189.996799626541 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 918, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 9410) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.79 8 1 2 11 betar_dot_Psi 0.03200 20.13 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 16.98 36 3 4 8 m_XC_cal_potential 0.02300 14.47 2 4 5 16 evolve_WFs_in_subspace 0.01200 7.55 2 5 6 22 m_CD_softpart 0.00700 4.40 1 6 7 12 energy_eigen_values 0.00500 3.14 2 7 8 10 modified_gram_schmidt 0.00200 1.26 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 9410 )-th iteration 0.15900 / 2042.473 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9411 249 1 10 ---- TOTAL ENERGY FOR 9411 -TH ITER= -78.589716807080 edel = -0.118520D-01 : SOLVER = SUBMAT + RMM3 KI= 30.132500907355 HA= 268.716552628057 XC= -23.885288905321 LO= -560.951020593401 NL= 17.400739529690 EW= 189.996799626541 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 168, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9412 249 1 11 ---- TOTAL ENERGY FOR 9412 -TH ITER= -78.590264440059 edel = -0.547633D-03 : SOLVER = SUBMAT + RMM3 KI= 30.143291377348 HA= 268.967707612795 XC= -23.889560230344 LO= -561.219378116671 NL= 17.410875290272 EW= 189.996799626541 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2684, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9413 249 1 12 ---- TOTAL ENERGY FOR 9413 -TH ITER= -78.592668958405 edel = -0.240452D-02 : SOLVER = SUBMAT + RMM3 KI= 30.143699855030 HA= 268.326286424037 XC= -23.889383429994 LO= -560.586368321144 NL= 17.416296887125 EW= 189.996799626541 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3843, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9414 249 1 13 ---- TOTAL ENERGY FOR 9414 -TH ITER= -78.602338435929 edel = -0.966948D-02 : SOLVER = SUBMAT + RMM3 KI= 30.100776895926 HA= 266.822391402698 XC= -23.872090512725 LO= -559.049279361610 NL= 17.399063513241 EW= 189.996799626541 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4283, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9415 249 1 14 ---- TOTAL ENERGY FOR 9415 -TH ITER= -78.602948981993 edel = -0.610546D-03 : SOLVER = SUBMAT + RMM3 KI= 30.054557298779 HA= 265.314356563554 XC= -23.852794888533 LO= -557.493767153706 NL= 17.377899571371 EW= 189.996799626541 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3294, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9416 249 1 15 ---- TOTAL ENERGY FOR 9416 -TH ITER= -78.604141771014 edel = -0.119279D-02 : SOLVER = SUBMAT + RMM3 KI= 30.044360660230 HA= 265.480358617731 XC= -23.849649539205 LO= -557.643091843649 NL= 17.367080707338 EW= 189.996799626541 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2193, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9417 249 1 16 ---- TOTAL ENERGY FOR 9417 -TH ITER= -78.604482823484 edel = -0.341052D-03 : SOLVER = SUBMAT + RMM3 KI= 30.042184067983 HA= 265.654942110131 XC= -23.848982469128 LO= -557.818045956260 NL= 17.368619797250 EW= 189.996799626541 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9418 249 1 17 ---- TOTAL ENERGY FOR 9418 -TH ITER= -78.604845637785 edel = -0.362814D-03 : SOLVER = SUBMAT + RMM3 KI= 30.051062681214 HA= 266.060132969972 XC= -23.853049036241 LO= -558.233623914794 NL= 17.373832035523 EW= 189.996799626541 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9419 249 1 18 ---- TOTAL ENERGY FOR 9419 -TH ITER= -78.604802876875 edel = 0.427609D-04 : SOLVER = SUBMAT + RMM3 KI= 30.051937002758 HA= 266.158143078976 XC= -23.853428307104 LO= -558.332448106489 NL= 17.374193828443 EW= 189.996799626541 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9420 249 1 19 ---- TOTAL ENERGY FOR 9420 -TH ITER= -78.604841699653 edel = -0.388228D-04 : SOLVER = SUBMAT + RMM3 KI= 30.050508788915 HA= 266.116503505663 XC= -23.852741931378 LO= -558.289749505955 NL= 17.373837816561 EW= 189.996799626541 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9421 249 1 20 ---- TOTAL ENERGY FOR 9421 -TH ITER= -78.604876337864 edel = -0.346382D-04 : SOLVER = SUBMAT + RMM3 KI= 30.048903870464 HA= 266.042410846363 XC= -23.852074475238 LO= -558.214131652669 NL= 17.373215446674 EW= 189.996799626541 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9422 249 1 21 ---- TOTAL ENERGY FOR 9422 -TH ITER= -78.604890467978 edel = -0.141301D-04 : SOLVER = SUBMAT + RMM3 KI= 30.047511235912 HA= 265.973415546815 XC= -23.851494251495 LO= -558.143748932342 NL= 17.372626306590 EW= 189.996799626541 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9423 249 1 22 ---- TOTAL ENERGY FOR 9423 -TH ITER= -78.604890550931 edel = -0.829528D-07 : SOLVER = SUBMAT + RMM3 KI= 30.046712871622 HA= 265.939430069841 XC= -23.851162660799 LO= -558.109025749753 NL= 17.372355291618 EW= 189.996799626541 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9424 249 1 23 ---- TOTAL ENERGY FOR 9424 -TH ITER= -78.604890952672 edel = -0.401742D-06 : SOLVER = SUBMAT + RMM3 KI= 30.046769807804 HA= 265.939762800873 XC= -23.851182429089 LO= -558.109453571547 NL= 17.372412812745 EW= 189.996799626541 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 9424) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 24.70 8 1 2 8 m_XC_cal_potential 0.03000 18.07 2 2 3 11 betar_dot_Psi 0.03000 18.07 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02400 14.46 36 4 5 16 evolve_WFs_in_subspace 0.01300 7.83 2 5 6 22 m_CD_softpart 0.00700 4.22 1 6 7 12 energy_eigen_values 0.00500 3.01 2 7 8 10 modified_gram_schmidt 0.00300 1.81 2 8 9 25 m_CD_mix_pulay 0.00200 1.20 1 9 Total cputime of ( 9424 )-th iteration 0.16600 / 2044.713 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9425 249 1 24 ---- TOTAL ENERGY FOR 9425 -TH ITER= -78.604891925327 edel = -0.972655D-06 : SOLVER = SUBMAT + RMM3 KI= 30.046960503107 HA= 265.947031125643 XC= -23.851259670192 LO= -558.116936539413 NL= 17.372513028987 EW= 189.996799626541 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 9425) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.00 8 1 2 11 betar_dot_Psi 0.03200 20.00 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 18.13 36 3 4 8 m_XC_cal_potential 0.02400 15.00 2 4 5 16 evolve_WFs_in_subspace 0.01200 7.50 2 5 6 22 m_CD_softpart 0.00700 4.38 1 6 7 12 energy_eigen_values 0.00500 3.12 2 7 8 10 modified_gram_schmidt 0.00200 1.25 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 10 25 m_CD_mix_pulay 0.00100 0.62 1 10 Total cputime of ( 9425 )-th iteration 0.16000 / 2044.873 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9426 249 1 25 ---- TOTAL ENERGY FOR 9426 -TH ITER= -78.604892438816 edel = -0.513489D-06 : SOLVER = SUBMAT + RMM3 KI= 30.047187890416 HA= 265.957303956396 XC= -23.851350236717 LO= -558.127450256942 NL= 17.372616581489 EW= 189.996799626541 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9427 249 1 26 ---- TOTAL ENERGY FOR 9427 -TH ITER= -78.604892531877 edel = -0.930608D-07 : SOLVER = SUBMAT + RMM3 KI= 30.047293845984 HA= 265.963965320033 XC= -23.851390862117 LO= -558.134206341435 NL= 17.372645879117 EW= 189.996799626541 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9428 249 1 27 ---- TOTAL ENERGY FOR 9428 -TH ITER= -78.604892552783 edel = -0.209057D-07 : SOLVER = SUBMAT + RMM3 KI= 30.047298915232 HA= 265.963928539217 XC= -23.851393254687 LO= -558.134177961620 NL= 17.372651582534 EW= 189.996799626541 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9429 249 1 28 ---- TOTAL ENERGY FOR 9429 -TH ITER= -78.604892588397 edel = -0.356148D-07 : SOLVER = SUBMAT + RMM3 KI= 30.047250026669 HA= 265.962686345590 XC= -23.851373819505 LO= -558.132889703190 NL= 17.372634935497 EW= 189.996799626541 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9430 249 1 29 ---- TOTAL ENERGY FOR 9430 -TH ITER= -78.604892596388 edel = -0.799082D-08 : SOLVER = SUBMAT + RMM3 KI= 30.047248230007 HA= 265.962537902193 XC= -23.851372704061 LO= -558.132741033284 NL= 17.372635382216 EW= 189.996799626541 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9431 249 1 30 ---- TOTAL ENERGY FOR 9431 -TH ITER= -78.604892601399 edel = -0.501090D-08 : SOLVER = SUBMAT + RMM3 KI= 30.047228735487 HA= 265.961646770840 XC= -23.851365000256 LO= -558.131829752468 NL= 17.372627018458 EW= 189.996799626541 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9432 249 1 31 ---- TOTAL ENERGY FOR 9432 -TH ITER= -78.604892602935 edel = -0.153609D-08 : SOLVER = SUBMAT + RMM3 KI= 30.047213052636 HA= 265.961083205751 XC= -23.851359010277 LO= -558.131248426716 NL= 17.372618949129 EW= 189.996799626541 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1536D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.988466386470D-03 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 9432 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.324848 5.380196 12.040740 -0.000048 0.000000 0.000987 0.000988 !forc 2 11 9.918544 1.793399 32.926685 0.000048 0.000000 -0.000987 0.000988 !forc 3 2 8.442666 5.380196 10.619624 0.000024 0.000000 0.000882 0.000882 !forc 4 12 5.800727 1.793399 34.347802 -0.000024 0.000000 -0.000882 0.000882 !forc 5 3 3.829098 1.793399 9.294782 -0.000016 0.000000 0.000824 0.000824 !forc 6 13 10.414295 5.380196 35.672643 0.000016 0.000000 -0.000824 0.000824 !forc 7 4 10.519686 1.793399 9.123075 -0.000032 0.000000 0.000767 0.000767 !forc 8 14 3.723707 5.380196 35.844350 0.000032 0.000000 -0.000767 0.000767 !forc 9 5 0.064481 1.793399 6.857054 -0.000019 0.000000 0.000542 0.000543 !forc 10 15 -0.124361 5.380196 38.127671 0.000019 0.000000 -0.000542 0.000543 STRESS TENSOR KI 0.0043001577 0.0000000000 0.0000093619 0.0000000000 0.0043366857 -0.0000000000 0.0000093619 -0.0000000000 0.0043827554 STRESS TENSOR G1 -0.0004275827 -0.0000000000 -0.0000045747 -0.0000000000 -0.0004259103 0.0000000000 -0.0000045747 0.0000000000 -0.0004377881 STRESS TENSOR G2 0.0003030295 0.0000000000 0.0000030326 0.0000000000 0.0003029500 -0.0000000000 0.0000030326 -0.0000000000 0.0003091699 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014585517 -0.0000000000 0.0000000000 -0.0000000000 -0.0014585517 0.0000000000 -0.0000000000 0.0000000000 -0.0014585517 STRESS TENSOR XC -0.0015831049 -0.0000000000 -0.0000015421 -0.0000000000 -0.0015815120 0.0000000000 -0.0000015421 0.0000000000 -0.0015871699 STRESS TENSOR LO -0.1163632550 -0.0000000000 0.0009966822 -0.0000000000 -0.1184042912 -0.0000000000 0.0009966822 -0.0000000000 0.1119076041 STRESS TENSOR HA 0.0560609103 0.0000000000 -0.0003133751 0.0000000000 0.0569108827 0.0000000000 -0.0003133751 0.0000000000 -0.0553508684 STRESS TENSOR NL 0.0052774347 0.0000000000 -0.0000537990 0.0000000000 0.0052841618 -0.0000000000 -0.0000537990 -0.0000000000 0.0052466030 STRESS TENSOR EW 0.0522982006 0.0000000000 -0.0006376760 0.0000000000 0.0534651388 0.0000000000 -0.0006376760 0.0000000000 -0.0646000855 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000096566 0.0000000000 -0.0000003480 0.0000000000 0.0000110659 0.0000000000 -0.0000003480 0.0000000000 -0.0000011612 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000096566 0.0000000000 -0.0000003480 0.0000000000 0.0000110659 0.0000000000 -0.0000003480 0.0000000000 -0.0000011612 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.32484800 5.38019565 12.04074019 0.3034888 0.7500000 0.2677796 !ion 2 8.44266568 5.38019565 10.61962357 0.5912504 0.7500000 0.2362991 !ion 3 3.82909779 1.79339855 9.29478204 0.2685733 0.2500000 0.2067241 !ion 4 10.51968574 1.79339855 9.12307534 0.7363243 0.2500000 0.2030870 !ion 5 0.06448083 1.79339855 6.85705363 0.0051463 0.2500000 0.1524327 !ion 6 7.02005391 1.79339855 6.18097820 0.4913766 0.2500000 0.1375907 !ion 7 -0.00073553 5.38019565 4.19873829 0.0003393 0.7500000 0.0933371 !ion 8 7.16638248 5.38019565 3.59663574 0.5013665 0.7500000 0.0801452 !ion 9 3.38840509 5.38019565 1.30067121 0.2370186 0.7500000 0.0290048 !ion 10 10.92785029 5.38019565 1.28697564 0.7641315 0.7500000 0.0289030 !ion 11 9.91854437 1.79339855 32.92668524 0.6965112 0.2500000 0.7322204 !ion 12 5.80072668 1.79339855 34.34780186 0.4087496 0.2500000 0.7637009 !ion 13 10.41429457 5.38019565 35.67264339 0.7314267 0.7500000 0.7932759 !ion 14 3.72370662 5.38019565 35.84435008 0.2636757 0.7500000 0.7969130 !ion 15 -0.12436115 5.38019565 38.12767067 -0.0051463 0.7500000 0.8475673 !ion 16 7.22333845 5.38019565 38.78644723 0.5086234 0.7500000 0.8624093 !ion 17 -0.05914479 1.79339855 40.78598602 -0.0003393 0.2500000 0.9066629 !ion 18 7.07700989 1.79339855 41.37078969 0.4986335 0.2500000 0.9198548 !ion 19 10.85498728 1.79339855 43.66675421 0.7629814 0.2500000 0.9709952 !ion 20 3.31554207 1.79339855 43.68044979 0.2358685 0.2500000 0.9710970 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.06042683 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.010357 0.021626 0.028605 0.075920 0.087254 0.103635 ik = 2 0.034461 0.047618 0.054250 0.104294 0.105717 0.135316 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.03900 8 2 3 11 betar_dot_Psi 0.03100 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02800 36 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01400 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00500 2 8 9 10 modified_gram_schmidt 0.00300 2 9 10 25 m_CD_mix_pulay 0.00200 1 10 11 30 m_CD_wd_chgq 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303489 0.750000 0.267780 4.3248 5.3802 12.0407 1 1 1 !** 2 0.591250 0.750000 0.236299 8.4427 5.3802 10.6196 1 1 1 !** 3 0.268573 0.250000 0.206724 3.8291 1.7934 9.2948 1 1 1 !** 4 0.736324 0.250000 0.203087 10.5197 1.7934 9.1231 1 1 1 !** 5 0.005146 0.250000 0.152433 0.0645 1.7934 6.8571 1 1 1 !** 6 0.491377 0.250000 0.137591 7.0201 1.7934 6.1810 1 1 1 !** 7 0.000339 0.750000 0.093337 -0.0007 5.3802 4.1987 1 1 1 !** 8 0.501366 0.750000 0.080145 7.1664 5.3802 3.5966 1 1 1 !** 9 0.237019 0.750000 0.029005 3.3884 5.3802 1.3007 1 1 1 !** 10 0.764131 0.750000 0.028903 10.9279 5.3802 1.2870 1 1 1 !** 11 0.696511 0.250000 0.732220 9.9185 1.7934 32.9267 1 1 1 !** 12 0.408750 0.250000 0.763701 5.8007 1.7934 34.3478 1 1 1 !** 13 0.731427 0.750000 0.793276 10.4143 5.3802 35.6726 1 1 1 !** 14 0.263676 0.750000 0.796913 3.7237 5.3802 35.8444 1 1 1 !** 15 -0.005146 0.750000 0.847567 -0.1244 5.3802 38.1277 1 1 1 !** 16 0.508623 0.750000 0.862409 7.2233 5.3802 38.7864 1 1 1 !** 17 -0.000339 0.250000 0.906663 -0.0591 1.7934 40.7860 1 1 1 !** 18 0.498634 0.250000 0.919855 7.0770 1.7934 41.3708 1 1 1 !** 19 0.762981 0.250000 0.970995 10.8550 1.7934 43.6668 1 1 1 !** 20 0.235869 0.250000 0.971097 3.3155 1.7934 43.6804 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.3032726876 -0.0000000000 -0.0172988754 b_vector -0.0000000000 7.1735941968 -0.0000000000 c_vector -0.0598803208 0.0000000000 44.9847243041 -- stress tensor obtained from iteration_unit_cell 249 -- -0.0000096566 0.0000000000 -0.0000003480 0.0000000000 0.0000110659 0.0000000000 -0.0000003480 0.0000000000 -0.0000011612 -- current cps and pos -- 4.3248480001 5.3801956476 12.0407401903 0.3034887764 0.7500000000 0.2677795716 8.4426656820 5.3801956476 10.6196235664 0.5912503757 0.7500000000 0.2362991370 3.8290977942 1.7933985492 9.2947820399 0.2685732549 0.2500000000 0.2067241313 10.5196857447 1.7933985492 9.1230753445 0.7363242588 0.2500000000 0.2030870049 0.0644808339 1.7933985492 6.8570536323 0.0051462734 0.2500000000 0.1524326927 7.0200539120 1.7933985492 6.1809782032 0.4913765569 0.2500000000 0.1375906724 -0.0007355349 5.3801956476 4.1987382853 0.0003393294 0.7500000000 0.0933371099 7.1663824765 5.3801956476 3.5966357424 0.5013664881 0.7500000000 0.0801451798 3.3884050864 5.3801956476 1.3006712142 0.2370186163 0.7500000000 0.0290047653 10.9278502923 5.3801956476 1.2869756431 0.7641314861 0.7500000000 0.0289030172 9.9185443667 1.7933985492 32.9266852384 0.6965112236 0.2500000000 0.7322204284 5.8007266848 1.7933985492 34.3478018623 0.4087496243 0.2500000000 0.7637008630 10.4142945726 5.3801956476 35.6726433888 0.7314267451 0.7500000000 0.7932758687 3.7237066222 5.3801956476 35.8443500842 0.2636757412 0.7500000000 0.7969129951 -0.1243611546 5.3801956476 38.1276706718 -0.0051462734 0.7500000000 0.8475673073 7.2233384548 5.3801956476 38.7864472255 0.5086234431 0.7500000000 0.8624093276 -0.0591447859 1.7933985492 40.7859860188 -0.0003393294 0.2500000000 0.9066628901 7.0770098904 1.7933985492 41.3707896863 0.4986335119 0.2500000000 0.9198548202 10.8549872804 1.7933985492 43.6667542145 0.7629813837 0.2500000000 0.9709952347 3.3155420745 1.7933985492 43.6804497856 0.2358685139 0.2500000000 0.9710969828 -- max. stress : 0.0000110659 -- -- force acting on the unit cell -- a_vector -0.0001381156 -0.0000000000 -0.0000049570 b_vector 0.0000000000 0.0000793821 0.0000000000 c_vector -0.0000150750 0.0000000000 -0.0000522168 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0009314618 -0.0000000000 0.0000138895 b_vector -0.0000000000 0.0005808967 0.0000000000 c_vector 0.0000390006 0.0000000000 -0.0071284595 max: 0.0071284595 -- new lattice -- a_vector 14.3023412258 -0.0000000000 -0.0172849858 b_vector -0.0000000000 7.1741750935 -0.0000000000 c_vector -0.0598413202 0.0000000000 44.9775958446 -- new cps and pos -- 4.3245757555 5.3806313201 12.0388355498 0.3034887764 0.7500000000 0.2677795716 8.4421241707 5.3806313201 10.6179473298 0.5912503757 0.7500000000 0.2362991370 3.8288556909 1.7935437734 9.2933121457 0.2685732549 0.2500000000 0.2067241313 10.5190078073 1.7935437734 9.1216378742 0.7363242588 0.2500000000 0.2030870049 0.0644819853 1.7935437734 6.8559670935 0.0051462734 0.2500000000 0.1524326927 7.0196015796 1.7935437734 6.1800042187 0.4913765569 0.2500000000 0.1375906724 -0.0007322107 5.3806313201 4.1980729402 0.0003393294 0.7500000000 0.0933371099 7.1659185984 5.3806313201 3.5960713945 0.5013664881 0.7500000000 0.0801451798 3.3881854438 5.3806313201 1.3004677470 0.2370186163 0.7500000000 0.0290047653 10.9271396602 5.3806313201 1.2867802226 0.7641314861 0.7500000000 0.0289030172 9.9179241501 1.7935437734 32.9214753090 0.6965112236 0.2500000000 0.7322204284 5.8003757349 1.7935437734 34.3423635290 0.4087496243 0.2500000000 0.7637008630 10.4136442147 5.3806313201 35.6669987131 0.7314267451 0.7500000000 0.7932758687 3.7234920983 5.3806313201 35.8386729846 0.2636757412 0.7500000000 0.7969129951 -0.1243233055 5.3806313201 38.1216287511 -0.0051462734 0.7500000000 0.8475673073 7.2228983260 5.3806313201 38.7803066401 0.5086234431 0.7500000000 0.8624093276 -0.0591091094 1.7935437734 40.7795229044 -0.0003393294 0.2500000000 0.9066628901 7.0765813072 1.7935437734 41.3642394643 0.4986335119 0.2500000000 0.9198548202 10.8543144618 1.7935437734 43.6598431118 0.7629813837 0.2500000000 0.9709952347 3.3153602454 1.7935437734 43.6735306362 0.2358685139 0.2500000000 0.9710969828 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4393 0.0000 0.0002 14.3023 -0.0000 -0.0598 0.0000 0.8758 0.0000 -0.0000 7.1742 0.0000 0.0006 -0.0000 0.1397 -0.0173 -0.0000 44.9776 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.30235 a2= 7.17418 a3= 44.97764 a.u. a = 90.00000 b = 90.14547 g = 90.00000 deg. axis angle 19.52950 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4393 0.0000 0.0002 14.3023 -0.0000 -0.0598 0.0000 0.8758 0.0000 -0.0000 7.1742 0.0000 0.0006 -0.0000 0.1397 -0.0173 -0.0000 44.9776 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.324575755 5.380631320 12.038835550 0.000000000 2 8.442124171 5.380631320 10.617947330 0.000000000 3 3.828855691 1.793543773 9.293312146 0.000000000 4 10.519007807 1.793543773 9.121637874 0.000000000 5 0.064481985 1.793543773 6.855967093 0.000000000 6 7.019601580 1.793543773 6.180004219 0.000000000 7 -0.000732211 5.380631320 4.198072940 0.000000000 8 7.165918598 5.380631320 3.596071394 0.000000000 9 3.388185444 5.380631320 1.300467747 0.000000000 10 10.927139660 5.380631320 1.286780223 0.000000000 11 9.917924150 1.793543773 32.921475309 0.000000000 12 5.800375735 1.793543773 34.342363529 0.000000000 13 10.413644215 5.380631320 35.666998713 0.000000000 14 3.723492098 5.380631320 35.838672985 0.000000000 15 -0.124323305 5.380631320 38.121628751 0.000000000 16 7.222898326 5.380631320 38.780306640 0.000000000 17 -0.059109109 1.793543773 40.779522904 0.000000000 18 7.076581307 1.793543773 41.364239464 0.000000000 19 10.854314462 1.793543773 43.659843112 0.000000000 20 3.315360245 1.793543773 43.673530636 0.000000000 === Symmetrized internal coordinates === 1 0.303488776 0.750000000 0.267779572 2 0.591250376 0.750000000 0.236299137 3 0.268573255 0.250000000 0.206724131 4 0.736324259 0.250000000 0.203087005 5 0.005146273 0.250000000 0.152432693 6 0.491376557 0.250000000 0.137590672 7 0.000339329 0.750000000 0.093337110 8 0.501366488 0.750000000 0.080145180 9 0.237018616 0.750000000 0.029004765 10 0.764131486 0.750000000 0.028903017 11 0.696511224 0.250000000 0.732220428 12 0.408749624 0.250000000 0.763700863 13 0.731426745 0.750000000 0.793275869 14 0.263675741 0.750000000 0.796912995 15 -0.005146273 0.750000000 0.847567307 16 0.508623443 0.750000000 0.862409328 17 -0.000339329 0.250000000 0.906662890 18 0.498633512 0.250000000 0.919854820 19 0.762981384 0.250000000 0.970995235 20 0.235868514 0.250000000 0.971096983 === Lattice parameters === a ,b ,c = 14.30235167 7.17417509 44.97763565 Bohr alpha,beta,gamma = 90.00000000 90.14547459 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 3.5871 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 3.5871 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 -0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 58 KNXP,KNYP,KNZP = 19 10 58 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 58 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5003 39885 39885 !pwBS kgp_reduced = 39885 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 39885 !kgp = 39885 !kgp_reduced = 39885 !|| ista_kngp, iend_kngp = 1, 1995, mp_kngp = 1995, kngp = 39885 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 776 n_rGpv = 19 10 58 mmdim = 38 20 116 !pwBS: g_list size = 38 20 116 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 202326336 216336832 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 224991744 193799296 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1097 -0.3284 0.0697 -0.2500 -0.3750 0.5000 0.5000 2 -0.1097 -0.1095 0.0697 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5011 5011 6189 !# JJT(=sum(iba)) = 9965 MEAN GRV = 3.99991963 !# pwbs kg_gamma = 0 ! iba( 1) = 4954, nbase( 4954, 1) = 6189 ! iba( 2) = 5011, nbase( 5011, 2) = 5677 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 1995, mp_kgpm = 1995, kgpm = 39885 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4954 <> !|| ik = 2 iba( 2) = 5011 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002068879192 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2068879192D-02 alf = 2.166667 aamin = 13.000000 ! kg = 39885 newldg = 13273 Ewald sum = 0.189945292770D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.84200 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 15 m_ES_Vnonlocal_W 0.03900 8 3 4 11 betar_dot_Psi 0.03800 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03400 42 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 16 evolve_WFs_in_subspace 0.01400 2 8 9 4 m_PP_local_part 0.01300 1 9 10 12 energy_eigen_values 0.01100 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00500 4 12 13 25 m_CD_mix_pulay 0.00200 1 13 14 1 m_IS_symm_check_of_pos 0.00100 1 14 15 30 m_CD_wd_chgq 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 9433 250 1 1 ---- TOTAL ENERGY FOR 9433 -TH ITER= -49.404171319308 edel = 0.292007D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.171018386203 HA= 204.183009993606 XC= -21.967832483769 LO= -490.219484816039 NL= 17.483824830577 EW= 189.945292770114 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1270, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 9433) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.57 6 1 2 17 decide_correction_vector 0.05600 21.79 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.34 54 3 4 15 m_ES_Vnonlocal_W 0.04100 15.95 8 4 5 20 prepare_Hloc_phi 0.03700 14.40 6 5 6 11 betar_dot_Psi 0.03000 11.67 10 6 7 8 m_XC_cal_potential 0.02300 8.95 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.45 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00800 3.11 6 9 10 22 m_CD_softpart 0.00800 3.11 1 10 Total cputime of ( 9433 )-th iteration 0.25700 / 2047.293 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9434 250 1 2 ---- TOTAL ENERGY FOR 9434 -TH ITER= -76.019917540268 edel = -0.266157D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.693640721765 HA= 285.276510942251 XC= -24.258936849813 LO= -580.444974021088 NL= 20.768548896503 EW= 189.945292770114 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 145, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9435 250 1 3 ---- TOTAL ENERGY FOR 9435 -TH ITER= -77.763851505802 edel = -0.174393D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.657708190874 HA= 282.982504655717 XC= -24.383360702815 LO= -577.626071982315 NL= 19.660075562623 EW= 189.945292770114 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9436 250 1 4 ---- TOTAL ENERGY FOR 9436 -TH ITER= -78.201878570520 edel = -0.438027D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.218363810068 HA= 279.493196377670 XC= -24.277424016523 LO= -573.498195479045 NL= 18.916887967197 EW= 189.945292770114 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9437 250 1 5 ---- TOTAL ENERGY FOR 9437 -TH ITER= -78.430814704892 edel = -0.228936D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.337297603864 HA= 276.004002394013 XC= -23.963119505025 LO= -568.394617518205 NL= 17.640329550348 EW= 189.945292770114 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9438 250 1 6 ---- TOTAL ENERGY FOR 9438 -TH ITER= -78.460841753597 edel = -0.300270D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.327684526926 HA= 275.345352459606 XC= -23.957891135961 LO= -567.713772035674 NL= 17.592491661393 EW= 189.945292770114 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9439 250 1 7 ---- TOTAL ENERGY FOR 9439 -TH ITER= -78.526336559389 edel = -0.654948D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.320813947338 HA= 272.965458507105 XC= -23.956515288035 LO= -565.303142473901 NL= 17.501755977991 EW= 189.945292770114 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9440 250 1 8 ---- TOTAL ENERGY FOR 9440 -TH ITER= -78.540234625694 edel = -0.138981D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.274208269969 HA= 272.344193379982 XC= -23.939175064795 LO= -564.620816414905 NL= 17.456062433941 EW= 189.945292770114 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 113, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9441 250 1 9 ---- TOTAL ENERGY FOR 9441 -TH ITER= -78.577957690053 edel = -0.377231D-01 : SOLVER = SUBMAT + RMM3 KI= 30.171841953772 HA= 269.928872481941 XC= -23.899790667516 LO= -562.141043274858 NL= 17.416869046494 EW= 189.945292770114 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1215, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 9441) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03900 24.38 8 1 2 11 betar_dot_Psi 0.03100 19.37 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 17.50 36 3 4 8 m_XC_cal_potential 0.02400 15.00 2 4 5 16 evolve_WFs_in_subspace 0.01200 7.50 2 5 6 22 m_CD_softpart 0.00700 4.38 1 6 7 12 energy_eigen_values 0.00500 3.12 2 7 8 10 modified_gram_schmidt 0.00400 2.50 2 8 9 25 m_CD_mix_pulay 0.00100 0.62 1 9 Total cputime of ( 9441 )-th iteration 0.16000 / 2049.264 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9442 250 1 10 ---- TOTAL ENERGY FOR 9442 -TH ITER= -78.589829787796 edel = -0.118721D-01 : SOLVER = SUBMAT + RMM3 KI= 30.125255719429 HA= 268.627090570608 XC= -23.882874445959 LO= -560.802537610759 NL= 17.397943208771 EW= 189.945292770114 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 463, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9443 250 1 11 ---- TOTAL ENERGY FOR 9443 -TH ITER= -78.592435761241 edel = -0.260597D-02 : SOLVER = SUBMAT + RMM3 KI= 30.139177513202 HA= 268.665598454219 XC= -23.888159249116 LO= -560.863332134877 NL= 17.408986885218 EW= 189.945292770114 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3248, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9444 250 1 12 ---- TOTAL ENERGY FOR 9444 -TH ITER= -78.595336567890 edel = -0.290081D-02 : SOLVER = SUBMAT + RMM3 KI= 30.142327260934 HA= 267.648345225742 XC= -23.888499408112 LO= -559.856159910915 NL= 17.413357494348 EW= 189.945292770114 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3847, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9445 250 1 13 ---- TOTAL ENERGY FOR 9445 -TH ITER= -78.602714975129 edel = -0.737841D-02 : SOLVER = SUBMAT + RMM3 KI= 30.098590737226 HA= 266.375664899674 XC= -23.871137828649 LO= -558.546791109593 NL= 17.395665556098 EW= 189.945292770114 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3886, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9446 250 1 14 ---- TOTAL ENERGY FOR 9446 -TH ITER= -78.602477045856 edel = 0.237929D-03 : SOLVER = SUBMAT + RMM3 KI= 30.055389469633 HA= 265.287731744641 XC= -23.852940683695 LO= -557.418459453988 NL= 17.380509107441 EW= 189.945292770114 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3508, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9447 250 1 15 ---- TOTAL ENERGY FOR 9447 -TH ITER= -78.604274431999 edel = -0.179739D-02 : SOLVER = SUBMAT + RMM3 KI= 30.049633119402 HA= 265.497977478420 XC= -23.851726305782 LO= -557.614850773132 NL= 17.369399278980 EW= 189.945292770114 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1852, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9448 250 1 16 ---- TOTAL ENERGY FOR 9448 -TH ITER= -78.604783808890 edel = -0.509377D-03 : SOLVER = SUBMAT + RMM3 KI= 30.051330542466 HA= 265.908902236971 XC= -23.852586987631 LO= -558.029771754477 NL= 17.372049383668 EW= 189.945292770114 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9449 250 1 17 ---- TOTAL ENERGY FOR 9449 -TH ITER= -78.604839693804 edel = -0.558849D-04 : SOLVER = SUBMAT + RMM3 KI= 30.052789640925 HA= 266.027480651024 XC= -23.853660885198 LO= -558.150846741610 NL= 17.374104870941 EW= 189.945292770114 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9450 250 1 18 ---- TOTAL ENERGY FOR 9450 -TH ITER= -78.604791696692 edel = 0.479971D-04 : SOLVER = SUBMAT + RMM3 KI= 30.053621115837 HA= 266.126875028654 XC= -23.854119318717 LO= -558.250811960245 NL= 17.374350667665 EW= 189.945292770114 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9451 250 1 19 ---- TOTAL ENERGY FOR 9451 -TH ITER= -78.604851477255 edel = -0.597806D-04 : SOLVER = SUBMAT + RMM3 KI= 30.051359173978 HA= 266.052565170468 XC= -23.853119720286 LO= -558.174307096108 NL= 17.373358224579 EW= 189.945292770114 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9452 250 1 20 ---- TOTAL ENERGY FOR 9452 -TH ITER= -78.604888499021 edel = -0.370218D-04 : SOLVER = SUBMAT + RMM3 KI= 30.049324734335 HA= 265.942296784485 XC= -23.852237501123 LO= -558.062504295808 NL= 17.372939008977 EW= 189.945292770114 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9453 250 1 21 ---- TOTAL ENERGY FOR 9453 -TH ITER= -78.604891652019 edel = -0.315300D-05 : SOLVER = SUBMAT + RMM3 KI= 30.048727441098 HA= 265.898088475785 XC= -23.851987488171 LO= -558.017845127197 NL= 17.372832276353 EW= 189.945292770114 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9454 250 1 22 ---- TOTAL ENERGY FOR 9454 -TH ITER= -78.604891242918 edel = 0.409101D-06 : SOLVER = SUBMAT + RMM3 KI= 30.048351392568 HA= 265.882191886107 XC= -23.851820547146 LO= -558.001585732734 NL= 17.372678988174 EW= 189.945292770114 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9455 250 1 23 ---- TOTAL ENERGY FOR 9455 -TH ITER= -78.604892657732 edel = -0.141481D-05 : SOLVER = SUBMAT + RMM3 KI= 30.048581424583 HA= 265.893881097923 XC= -23.851921924707 LO= -558.013535198810 NL= 17.372809173165 EW= 189.945292770114 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9456 250 1 24 ---- TOTAL ENERGY FOR 9456 -TH ITER= -78.604893168765 edel = -0.511033D-06 : SOLVER = SUBMAT + RMM3 KI= 30.048648543793 HA= 265.898375746919 XC= -23.851947183251 LO= -558.018115462228 NL= 17.372852415889 EW= 189.945292770114 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9457 250 1 25 ---- TOTAL ENERGY FOR 9457 -TH ITER= -78.604893611551 edel = -0.442786D-06 : SOLVER = SUBMAT + RMM3 KI= 30.048883531780 HA= 265.909595731568 XC= -23.852043087929 LO= -558.029600306593 NL= 17.372977749510 EW= 189.945292770114 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9458 250 1 26 ---- TOTAL ENERGY FOR 9458 -TH ITER= -78.604893596783 edel = 0.147675D-07 : SOLVER = SUBMAT + RMM3 KI= 30.049028942627 HA= 265.918412401077 XC= -23.852097783464 LO= -558.038565108376 NL= 17.373035181238 EW= 189.945292770114 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 9458) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 24.12 8 1 2 8 m_XC_cal_potential 0.03000 17.65 2 2 3 11 betar_dot_Psi 0.03000 17.65 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02900 17.06 36 4 5 16 evolve_WFs_in_subspace 0.01300 7.65 2 5 6 22 m_CD_softpart 0.00700 4.12 1 6 7 12 energy_eigen_values 0.00600 3.53 2 7 8 10 modified_gram_schmidt 0.00400 2.35 2 8 9 23 m_CD_hardpart 0.00200 1.18 1 9 10 25 m_CD_mix_pulay 0.00100 0.59 1 10 Total cputime of ( 9458 )-th iteration 0.17000 / 2052.004 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9459 250 1 27 ---- TOTAL ENERGY FOR 9459 -TH ITER= -78.604893705419 edel = -0.108636D-06 : SOLVER = SUBMAT + RMM3 KI= 30.048926278355 HA= 265.913660238045 XC= -23.852057048443 LO= -558.033692307192 NL= 17.372976363702 EW= 189.945292770114 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 9459) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.47 8 1 2 11 betar_dot_Psi 0.03100 19.25 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 16.77 36 3 4 8 m_XC_cal_potential 0.02300 14.29 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.70 2 5 6 22 m_CD_softpart 0.00700 4.35 1 6 7 12 energy_eigen_values 0.00500 3.11 2 7 8 10 modified_gram_schmidt 0.00300 1.86 2 8 9 25 m_CD_mix_pulay 0.00200 1.24 1 9 10 23 m_CD_hardpart 0.00100 0.62 1 10 Total cputime of ( 9459 )-th iteration 0.16100 / 2052.165 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9460 250 1 28 ---- TOTAL ENERGY FOR 9460 -TH ITER= -78.604893734703 edel = -0.292841D-07 : SOLVER = SUBMAT + RMM3 KI= 30.048885613419 HA= 265.912210977775 XC= -23.852040608663 LO= -558.032214620031 NL= 17.372972132683 EW= 189.945292770114 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9461 250 1 29 ---- TOTAL ENERGY FOR 9461 -TH ITER= -78.604893740744 edel = -0.604045D-08 : SOLVER = SUBMAT + RMM3 KI= 30.048892052108 HA= 265.912359321866 XC= -23.852043164637 LO= -558.032366653649 NL= 17.372971933455 EW= 189.945292770114 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9462 250 1 30 ---- TOTAL ENERGY FOR 9462 -TH ITER= -78.604893744310 edel = -0.356660D-08 : SOLVER = SUBMAT + RMM3 KI= 30.048889123292 HA= 265.912272392466 XC= -23.852042662314 LO= -558.032277227244 NL= 17.372971859377 EW= 189.945292770114 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9463 250 1 31 ---- TOTAL ENERGY FOR 9463 -TH ITER= -78.604893747014 edel = -0.270374D-08 : SOLVER = SUBMAT + RMM3 KI= 30.048870334600 HA= 265.911360537590 XC= -23.852035089116 LO= -558.031347587127 NL= 17.372965286925 EW= 189.945292770114 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9464 250 1 32 ---- TOTAL ENERGY FOR 9464 -TH ITER= -78.604893747914 edel = -0.899533D-09 : SOLVER = SUBMAT + RMM3 KI= 30.048864708565 HA= 265.911210603129 XC= -23.852032955742 LO= -558.031191279573 NL= 17.372962405594 EW= 189.945292770114 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.8995D-09 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 9464 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.324576 5.380631 12.038836 -0.000064 0.000000 0.001010 0.001012 !forc 2 11 9.917924 1.793544 32.921475 0.000064 0.000000 -0.001010 0.001012 !forc 3 2 8.442124 5.380631 10.617947 0.000050 0.000000 0.000894 0.000896 !forc 4 12 5.800376 1.793544 34.342364 -0.000050 0.000000 -0.000894 0.000896 !forc 5 3 3.828856 1.793544 9.293312 -0.000031 0.000000 0.000863 0.000863 !forc 6 13 10.413644 5.380631 35.666999 0.000031 0.000000 -0.000863 0.000863 !forc 7 4 10.519008 1.793544 9.121638 -0.000034 0.000000 0.000805 0.000805 !forc 8 14 3.723492 5.380631 35.838673 0.000034 0.000000 -0.000805 0.000805 !forc 9 5 0.064482 1.793544 6.855967 -0.000020 0.000000 0.000530 0.000530 !forc 10 15 -0.124323 5.380631 38.121629 0.000020 0.000000 -0.000530 0.000530 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 39885 newldg = 13273 Ewald sum = 0.189737480888D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 9464) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 19.14 8 1 2 11 betar_dot_Psi 0.03800 18.18 12 2 3 8 m_XC_cal_potential 0.03600 17.22 3 3 4 13 m_ES_WF_in_Rspace(1) 0.03200 15.31 42 4 5 26 m_Force_term_drv_of_flmt 0.01600 7.66 1 5 6 16 evolve_WFs_in_subspace 0.01300 6.22 2 6 7 12 energy_eigen_values 0.01000 4.78 4 7 8 22 m_CD_softpart 0.00700 3.35 1 8 9 10 modified_gram_schmidt 0.00500 2.39 4 9 10 25 m_CD_mix_pulay 0.00100 0.48 1 10 Total cputime of ( 9464 )-th iteration 0.20900 / 2053.016 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9465 250 2 1 ---- TOTAL ENERGY FOR 9465 -TH ITER= -78.604920966660 edel = -0.272187D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.045254103639 HA= 265.705176463969 XC= -23.850541182878 LO= -557.614066940051 NL= 17.371775700409 EW= 189.737480888252 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 9465) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.39 6 1 2 17 decide_correction_vector 0.05600 21.62 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04100 15.83 54 3 4 15 m_ES_Vnonlocal_W 0.04000 15.44 8 4 5 20 prepare_Hloc_phi 0.03900 15.06 6 5 6 11 betar_dot_Psi 0.02900 11.20 10 6 7 8 m_XC_cal_potential 0.02300 8.88 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.02 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00900 3.47 6 9 10 22 m_CD_softpart 0.00800 3.09 1 10 Total cputime of ( 9465 )-th iteration 0.25900 / 2053.276 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9466 250 2 2 ---- TOTAL ENERGY FOR 9466 -TH ITER= -78.604921015213 edel = -0.485531D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.045156796285 HA= 265.695961662463 XC= -23.850510196454 LO= -557.604926068745 NL= 17.371915902987 EW= 189.737480888252 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9467 250 2 3 ---- TOTAL ENERGY FOR 9467 -TH ITER= -78.604921124646 edel = -0.109433D-06 : SOLVER = SUBMAT + RMM3 KI= 30.045224617122 HA= 265.698256746718 XC= -23.850538519214 LO= -557.607311611149 NL= 17.371966753625 EW= 189.737480888252 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 9467) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.16 8 1 2 11 betar_dot_Psi 0.03000 18.87 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 18.24 36 3 4 8 m_XC_cal_potential 0.02400 15.09 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.18 2 5 6 22 m_CD_softpart 0.00700 4.40 1 6 7 12 energy_eigen_values 0.00500 3.14 2 7 8 10 modified_gram_schmidt 0.00400 2.52 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 9467 )-th iteration 0.15900 / 2053.694 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9468 250 2 4 ---- TOTAL ENERGY FOR 9468 -TH ITER= -78.604921205640 edel = -0.809944D-07 : SOLVER = SUBMAT + RMM3 KI= 30.045277843160 HA= 265.701019701769 XC= -23.850557281564 LO= -557.610133606176 NL= 17.371991248920 EW= 189.737480888252 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9469 250 2 5 ---- TOTAL ENERGY FOR 9469 -TH ITER= -78.604921262476 edel = -0.568362D-07 : SOLVER = SUBMAT + RMM3 KI= 30.045364393760 HA= 265.706213695870 XC= -23.850589485941 LO= -557.615441694646 NL= 17.372050940229 EW= 189.737480888252 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9470 250 2 6 ---- TOTAL ENERGY FOR 9470 -TH ITER= -78.604921264874 edel = -0.239775D-08 : SOLVER = SUBMAT + RMM3 KI= 30.045363045959 HA= 265.706113724448 XC= -23.850588025964 LO= -557.615343129807 NL= 17.372052232238 EW= 189.737480888252 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9471 250 2 7 ---- TOTAL ENERGY FOR 9471 -TH ITER= -78.604921265202 edel = -0.327987D-09 : SOLVER = SUBMAT + RMM3 KI= 30.045366751228 HA= 265.706244300827 XC= -23.850588877324 LO= -557.615483275116 NL= 17.372058946932 EW= 189.737480888252 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.3280D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.962313226317D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 9471 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.324352 5.380631 12.042370 -0.000034 0.000000 0.000962 0.000962 !forc 2 11 9.918148 1.793544 32.917941 0.000034 0.000000 -0.000962 0.000962 !forc 3 2 8.442300 5.380631 10.621078 0.000000 0.000000 0.000881 0.000881 !forc 4 12 5.800199 1.793544 34.339233 -0.000000 0.000000 -0.000881 0.000881 !forc 5 3 3.828747 1.793544 9.296332 -0.000002 0.000000 0.000785 0.000785 !forc 6 13 10.413752 5.380631 35.663979 0.000002 0.000000 -0.000785 0.000785 !forc 7 4 10.518888 1.793544 9.124454 -0.000026 0.000000 0.000726 0.000727 !forc 8 14 3.723612 5.380631 35.835857 0.000026 0.000000 -0.000726 0.000727 !forc 9 5 0.064414 1.793544 6.857821 -0.000016 0.000000 0.000557 0.000557 !forc 10 15 -0.124255 5.380631 38.119775 0.000016 0.000000 -0.000557 0.000557 STRESS TENSOR KI 0.0043008493 -0.0000000000 0.0000093536 -0.0000000000 0.0043368514 -0.0000000000 0.0000093536 -0.0000000000 0.0043829551 STRESS TENSOR G1 -0.0004276668 0.0000000000 -0.0000045767 0.0000000000 -0.0004259875 -0.0000000000 -0.0000045767 -0.0000000000 -0.0004378584 STRESS TENSOR G2 0.0003030865 -0.0000000000 0.0000030340 -0.0000000000 0.0003030021 0.0000000000 0.0000030340 0.0000000000 0.0003092171 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014587020 0.0000000000 -0.0000000000 0.0000000000 -0.0014587020 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014587020 STRESS TENSOR XC -0.0015832824 0.0000000000 -0.0000015428 0.0000000000 -0.0015816874 -0.0000000000 -0.0000015428 -0.0000000000 -0.0015873433 STRESS TENSOR LO -0.1162678711 0.0000000000 0.0009963743 0.0000000000 -0.1183088528 -0.0000000000 0.0009963743 -0.0000000000 0.1118109268 STRESS TENSOR HA 0.0560139895 -0.0000000000 -0.0003131912 -0.0000000000 0.0568635850 0.0000000000 -0.0003131912 0.0000000000 -0.0553034717 STRESS TENSOR NL 0.0052779129 -0.0000000000 -0.0000538007 -0.0000000000 0.0052847374 -0.0000000000 -0.0000538007 -0.0000000000 0.0052472572 STRESS TENSOR EW 0.0522486830 -0.0000000000 -0.0006375352 -0.0000000000 0.0534161176 0.0000000000 -0.0006375352 0.0000000000 -0.0645518654 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000097188 -0.0000000000 -0.0000003420 -0.0000000000 0.0000107511 0.0000000000 -0.0000003420 0.0000000000 -0.0000015412 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000097188 -0.0000000000 -0.0000003420 -0.0000000000 0.0000107511 0.0000000000 -0.0000003420 0.0000000000 -0.0000015412 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.32435196 5.38063132 12.04236957 0.3034735 0.7500000 0.2678581 !ion 2 8.44230048 5.38063132 10.62107753 0.5912630 0.7500000 0.2363687 !ion 3 3.82874749 1.79354377 9.29633152 0.2685660 0.2500000 0.2067913 !ion 4 10.51888806 1.79354377 9.12445434 0.7363161 0.2500000 0.2031496 !ion 5 0.06441356 1.79354377 6.85782124 0.0051417 0.2500000 0.1524739 !ion 6 7.01954677 1.79354377 6.18160107 0.4913729 0.2500000 0.1376262 !ion 7 -0.00072315 5.38063132 4.19957556 0.0003401 0.7500000 0.0933705 !ion 8 7.16586463 5.38063132 3.59732067 0.5013628 0.7500000 0.0801730 !ion 9 3.38806565 5.38063132 1.30059859 0.2370103 0.7500000 0.0290077 !ion 10 10.92719553 5.38063132 1.28695665 0.7641354 0.7500000 0.0289069 !ion 11 9.91814795 1.79354377 32.91794129 0.6965265 0.2500000 0.7321419 !ion 12 5.80019942 1.79354377 34.33923333 0.4087370 0.2500000 0.7636313 !ion 13 10.41375242 5.38063132 35.66397934 0.7314340 0.7500000 0.7932087 !ion 14 3.72361185 5.38063132 35.83585652 0.2636839 0.7500000 0.7968504 !ion 15 -0.12425488 5.38063132 38.11977460 -0.0051417 0.7500000 0.8475261 !ion 16 7.22295313 5.38063132 38.77870979 0.5086271 0.7500000 0.8623738 !ion 17 -0.05911817 1.79354377 40.77802028 -0.0003401 0.2500000 0.9066295 !ion 18 7.07663528 1.79354377 41.36299019 0.4986372 0.2500000 0.9198270 !ion 19 10.85443426 1.79354377 43.65971226 0.7629897 0.2500000 0.9709923 !ion 20 3.31530437 1.79354377 43.67335421 0.2358646 0.2500000 0.9710931 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.06211882 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.010411 0.021658 0.028635 0.075955 0.087284 0.103667 ik = 2 0.034500 0.047644 0.054277 0.104308 0.105736 0.135199 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.03800 8 2 3 11 betar_dot_Psi 0.03300 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02900 36 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01300 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00500 2 8 9 10 modified_gram_schmidt 0.00300 2 9 10 23 m_CD_hardpart 0.00100 1 10 11 28 m_Force_term_Elocal_and_Epc 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303473 0.750000 0.267858 4.3244 5.3806 12.0424 1 1 1 !** 2 0.591263 0.750000 0.236369 8.4423 5.3806 10.6211 1 1 1 !** 3 0.268566 0.250000 0.206791 3.8287 1.7935 9.2963 1 1 1 !** 4 0.736316 0.250000 0.203150 10.5189 1.7935 9.1245 1 1 1 !** 5 0.005142 0.250000 0.152474 0.0644 1.7935 6.8578 1 1 1 !** 6 0.491373 0.250000 0.137626 7.0195 1.7935 6.1816 1 1 1 !** 7 0.000340 0.750000 0.093371 -0.0007 5.3806 4.1996 1 1 1 !** 8 0.501363 0.750000 0.080173 7.1659 5.3806 3.5973 1 1 1 !** 9 0.237010 0.750000 0.029008 3.3881 5.3806 1.3006 1 1 1 !** 10 0.764135 0.750000 0.028907 10.9272 5.3806 1.2870 1 1 1 !** 11 0.696527 0.250000 0.732142 9.9181 1.7935 32.9179 1 1 1 !** 12 0.408737 0.250000 0.763631 5.8002 1.7935 34.3392 1 1 1 !** 13 0.731434 0.750000 0.793209 10.4138 5.3806 35.6640 1 1 1 !** 14 0.263684 0.750000 0.796850 3.7236 5.3806 35.8359 1 1 1 !** 15 -0.005142 0.750000 0.847526 -0.1243 5.3806 38.1198 1 1 1 !** 16 0.508627 0.750000 0.862374 7.2230 5.3806 38.7787 1 1 1 !** 17 -0.000340 0.250000 0.906629 -0.0591 1.7935 40.7780 1 1 1 !** 18 0.498637 0.250000 0.919827 7.0766 1.7935 41.3630 1 1 1 !** 19 0.762990 0.250000 0.970992 10.8544 1.7935 43.6597 1 1 1 !** 20 0.235865 0.250000 0.971093 3.3153 1.7935 43.6734 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.3023412258 -0.0000000000 -0.0172849858 b_vector -0.0000000000 7.1741750935 -0.0000000000 c_vector -0.0598413202 0.0000000000 44.9775958446 -- stress tensor obtained from iteration_unit_cell 250 -- -0.0000097188 -0.0000000000 -0.0000003420 -0.0000000000 0.0000107511 0.0000000000 -0.0000003420 0.0000000000 -0.0000015412 -- current cps and pos -- 4.3243519588 5.3806313201 12.0423695660 0.3034734576 0.7500000000 0.2678581386 8.4423004846 5.3806313201 10.6210775335 0.5912629945 0.7500000000 0.2363687366 3.8287474855 1.7935437734 9.2963315199 0.2685659702 0.2500000000 0.2067912592 10.5188880561 1.7935437734 9.1244543393 0.7363161479 0.2500000000 0.2031496211 0.0644135589 1.7935437734 6.8578212398 0.0051416616 0.2500000000 0.1524739147 7.0195467741 1.7935437734 6.1816010673 0.4913728735 0.2500000000 0.1376261742 -0.0007231545 5.3806313201 4.1995755602 0.0003401024 0.7500000000 0.0933705184 7.1658646256 5.3806313201 3.5973206728 0.5013628306 0.7500000000 0.0801729540 3.3880656472 5.3806313201 1.3005985941 0.2370102525 0.7500000000 0.0290076712 10.9271955327 5.3806313201 1.2869566490 0.7641354090 0.7500000000 0.0289069412 9.9181479468 1.7935437734 32.9179412928 0.6965265424 0.2500000000 0.7321418614 5.8001994210 1.7935437734 34.3392333253 0.4087370055 0.2500000000 0.7636312634 10.4137524201 5.3806313201 35.6639793388 0.7314340298 0.7500000000 0.7932087408 3.7236118495 5.3806313201 35.8358565194 0.2636838521 0.7500000000 0.7968503789 -0.1242548791 5.3806313201 38.1197746048 -0.0051416616 0.7500000000 0.8475260853 7.2229531315 5.3806313201 38.7787097915 0.5086271265 0.7500000000 0.8623738258 -0.0591181657 1.7935437734 40.7780202844 -0.0003401024 0.2500000000 0.9066294816 7.0766352800 1.7935437734 41.3629901860 0.4986371694 0.2500000000 0.9198270460 10.8544342584 1.7935437734 43.6597122646 0.7629897475 0.2500000000 0.9709923288 3.3153043729 1.7935437734 43.6733542098 0.2358645910 0.2500000000 0.9710930588 -- max. stress : 0.0000107511 -- -- force acting on the unit cell -- a_vector -0.0001389957 -0.0000000000 -0.0000048652 b_vector 0.0000000000 0.0000771305 0.0000000000 c_vector -0.0000148021 0.0000000000 -0.0000692982 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0011134446 -0.0000000000 0.0000185626 b_vector -0.0000000000 0.0006935197 0.0000000000 c_vector 0.0000524448 0.0000000000 -0.0088029868 max: 0.0088029868 -- new lattice -- a_vector 14.3012277812 -0.0000000000 -0.0172664232 b_vector -0.0000000000 7.1748686132 -0.0000000000 c_vector -0.0597888754 0.0000000000 44.9687928578 -- new cps and pos -- 4.3240281057 5.3811514599 12.0400172476 0.3034734576 0.7500000000 0.2678581386 8.4416545423 5.3811514599 10.6190077580 0.5912629945 0.7500000000 0.2363687366 3.8284592973 1.7937171533 9.2945161245 0.2685659702 0.2500000000 0.2067912592 10.5180788630 1.7937171533 9.1226796839 0.7363161479 0.2500000000 0.2031496211 0.0644158304 1.7937171533 6.8564791094 0.0051416616 0.2500000000 0.1524739147 7.0190068754 1.7937171533 6.1803986671 0.4913728735 0.2500000000 0.1376261742 -0.0007186364 5.3811514599 4.1987536271 0.0003401024 0.7500000000 0.0933705184 7.1653105905 5.3811514599 3.5966242180 0.5013628306 0.7500000000 0.0801729540 3.3878032707 5.3811514599 1.3003476395 0.2370102525 0.7500000000 0.0290076712 10.9263462263 5.3811514599 1.2867163659 0.7641354090 0.7500000000 0.0289069412 9.9174108001 1.7937171533 32.9115091870 0.6965265424 0.2500000000 0.7321418614 5.7997843635 1.7937171533 34.3325186765 0.4087370055 0.2500000000 0.7636312634 10.4129796085 5.3811514599 35.6570103101 0.7314340298 0.7500000000 0.7932087408 3.7233600428 5.3811514599 35.8288467507 0.2636838521 0.7500000000 0.7968503789 -0.1242047058 5.3811514599 38.1123137484 -0.0051416616 0.7500000000 0.8475260853 7.2224320304 5.3811514599 38.7711277675 0.5086271265 0.7500000000 0.8623738258 -0.0590702390 1.7937171533 40.7700392307 -0.0003401024 0.2500000000 0.9066294816 7.0761283153 1.7937171533 41.3549022166 0.4986371694 0.2500000000 0.9198270460 10.8536356350 1.7937171533 43.6511787951 0.7629897475 0.2500000000 0.9709923288 3.3150926795 1.7937171533 43.6648100687 0.2358645910 0.2500000000 0.9710930588 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4393 0.0000 0.0002 14.3012 -0.0000 -0.0598 0.0000 0.8757 0.0000 -0.0000 7.1749 0.0000 0.0006 -0.0000 0.1397 -0.0173 -0.0000 44.9688 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.30124 a2= 7.17487 a3= 44.96883 a.u. a = 90.00000 b = 90.14535 g = 90.00000 deg. axis angle 19.53231 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4393 0.0000 0.0002 14.3012 -0.0000 -0.0598 0.0000 0.8757 0.0000 -0.0000 7.1749 0.0000 0.0006 -0.0000 0.1397 -0.0173 -0.0000 44.9688 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.324028106 5.381151460 12.040017248 0.000000000 2 8.441654542 5.381151460 10.619007758 0.000000000 3 3.828459297 1.793717153 9.294516125 0.000000000 4 10.518078863 1.793717153 9.122679684 0.000000000 5 0.064415830 1.793717153 6.856479109 0.000000000 6 7.019006875 1.793717153 6.180398667 0.000000000 7 -0.000718636 5.381151460 4.198753627 0.000000000 8 7.165310590 5.381151460 3.596624218 0.000000000 9 3.387803271 5.381151460 1.300347640 0.000000000 10 10.926346226 5.381151460 1.286716366 0.000000000 11 9.917410800 1.793717153 32.911509187 0.000000000 12 5.799784363 1.793717153 34.332518677 0.000000000 13 10.412979608 5.381151460 35.657010310 0.000000000 14 3.723360043 5.381151460 35.828846751 0.000000000 15 -0.124204706 5.381151460 38.112313748 0.000000000 16 7.222432030 5.381151460 38.771127768 0.000000000 17 -0.059070239 1.793717153 40.770039231 0.000000000 18 7.076128315 1.793717153 41.354902217 0.000000000 19 10.853635635 1.793717153 43.651178795 0.000000000 20 3.315092679 1.793717153 43.664810069 0.000000000 === Symmetrized internal coordinates === 1 0.303473458 0.750000000 0.267858139 2 0.591262995 0.750000000 0.236368737 3 0.268565970 0.250000000 0.206791259 4 0.736316148 0.250000000 0.203149621 5 0.005141662 0.250000000 0.152473915 6 0.491372874 0.250000000 0.137626174 7 0.000340102 0.750000000 0.093370518 8 0.501362831 0.750000000 0.080172954 9 0.237010252 0.750000000 0.029007671 10 0.764135409 0.750000000 0.028906941 11 0.696526542 0.250000000 0.732141861 12 0.408737005 0.250000000 0.763631263 13 0.731434030 0.750000000 0.793208741 14 0.263683852 0.750000000 0.796850379 15 -0.005141662 0.750000000 0.847526085 16 0.508627126 0.750000000 0.862373826 17 -0.000340102 0.250000000 0.906629482 18 0.498637169 0.250000000 0.919827046 19 0.762989748 0.250000000 0.970992329 20 0.235864591 0.250000000 0.971093059 === Lattice parameters === a ,b ,c = 14.30123820 7.17486861 44.96883260 Bohr alpha,beta,gamma = 90.00000000 90.14535371 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 3.5874 0.0000 1.0000 0.0000 0.5000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 3.5874 -0.0000 -1.0000 -0.0000 0.5000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 58 KNXP,KNYP,KNZP = 19 10 58 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 58 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5003 39881 39881 !pwBS kgp_reduced = 39881 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 39881 !kgp = 39881 !kgp_reduced = 39881 !|| ista_kngp, iend_kngp = 1, 1995, mp_kngp = 1995, kngp = 39881 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 777 n_rGpv = 19 10 58 mmdim = 38 20 116 !pwBS: g_list size = 38 20 116 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 201774208 193846336 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 193846528 193799424 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1098 -0.3284 0.0697 -0.2500 -0.3750 0.5000 0.5000 2 -0.1098 -0.1095 0.0697 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5011 5011 6189 !# JJT(=sum(iba)) = 9964 MEAN GRV = 3.99987910 !# pwbs kg_gamma = 0 ! iba( 1) = 4953, nbase( 4953, 1) = 6189 ! iba( 2) = 5011, nbase( 5011, 2) = 5677 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 1995, mp_kgpm = 1995, kgpm = 39881 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4953 <> !|| ik = 2 iba( 2) = 5011 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002069245261 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2069245261D-02 alf = 2.166667 aamin = 13.000000 ! kg = 39881 newldg = 13273 Ewald sum = 0.189674124586D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 14 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.84700 1 1 2 8 m_XC_cal_potential 0.08700 4 2 3 15 m_ES_Vnonlocal_W 0.03800 8 3 4 11 betar_dot_Psi 0.03700 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03400 42 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 16 evolve_WFs_in_subspace 0.01300 2 8 9 4 m_PP_local_part 0.01300 1 9 10 12 energy_eigen_values 0.01000 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00600 4 12 13 23 m_CD_hardpart 0.00100 1 13 14 28 m_Force_term_Elocal_and_Epc 0.00100 1 14 <> ---- iteration(total, unitcell, ionic, elelctronic) = 9472 251 1 1 ---- TOTAL ENERGY FOR 9472 -TH ITER= -49.437885563315 edel = 0.291670D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.139421198831 HA= 203.860135654968 XC= -21.966358417338 LO= -489.569646184993 NL= 17.424555978161 EW= 189.674124586222 PC= 0.000000000000 EN= -0.000118379166 PHYSICALLY CORRECT ENERGY = -49.437826373732 ### Warning(4202): Number of <> = 1206, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 9472) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06200 24.03 6 1 2 17 decide_correction_vector 0.05600 21.71 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.28 54 3 4 20 prepare_Hloc_phi 0.03900 15.12 6 4 5 15 m_ES_Vnonlocal_W 0.03400 13.18 8 5 6 8 m_XC_cal_potential 0.02400 9.30 2 6 7 11 betar_dot_Psi 0.02300 8.91 10 7 8 16 evolve_WFs_in_subspace 0.01600 6.20 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01300 5.04 6 9 10 22 m_CD_softpart 0.00700 2.71 1 10 Total cputime of ( 9472 )-th iteration 0.25800 / 2055.645 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9473 251 1 2 ---- TOTAL ENERGY FOR 9473 -TH ITER= -76.035013727440 edel = -0.265971D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.706651103244 HA= 284.824444131824 XC= -24.261424107169 LO= -579.768242217299 NL= 20.789432775738 EW= 189.674124586222 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 78, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9474 251 1 3 ---- TOTAL ENERGY FOR 9474 -TH ITER= -77.794240761667 edel = -0.175923D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.649928504264 HA= 282.063907762889 XC= -24.381441688083 LO= -576.461189288538 NL= 19.660429361579 EW= 189.674124586222 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9475 251 1 4 ---- TOTAL ENERGY FOR 9475 -TH ITER= -78.204530079123 edel = -0.410289D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.213303739254 HA= 279.175347595765 XC= -24.276507352984 LO= -572.906035149383 NL= 18.915236502004 EW= 189.674124586222 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9476 251 1 5 ---- TOTAL ENERGY FOR 9476 -TH ITER= -78.426549568447 edel = -0.222019D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.328323051880 HA= 275.866975128279 XC= -23.959944267738 LO= -567.966408500386 NL= 17.630380433297 EW= 189.674124586222 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9477 251 1 6 ---- TOTAL ENERGY FOR 9477 -TH ITER= -78.456447162537 edel = -0.298976D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.328792536326 HA= 275.223751646401 XC= -23.958087317053 LO= -567.319036732562 NL= 17.594008118130 EW= 189.674124586222 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9478 251 1 7 ---- TOTAL ENERGY FOR 9478 -TH ITER= -78.528737415744 edel = -0.722903D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.320338247671 HA= 272.582476161798 XC= -23.956429102331 LO= -564.653252487248 NL= 17.504005178144 EW= 189.674124586222 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 9478) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.07000 26.12 6 1 2 17 decide_correction_vector 0.05900 22.01 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 15.67 54 3 4 20 prepare_Hloc_phi 0.03900 14.55 6 4 5 15 m_ES_Vnonlocal_W 0.03400 12.69 8 5 6 8 m_XC_cal_potential 0.02400 8.96 2 6 7 11 betar_dot_Psi 0.02200 8.21 10 7 8 19 m_ES_orthogonal_phi_to_WFs 0.01600 5.97 6 8 9 16 evolve_WFs_in_subspace 0.01500 5.60 2 9 10 22 m_CD_softpart 0.00800 2.99 1 10 Total cputime of ( 9478 )-th iteration 0.26800 / 2057.205 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9479 251 1 8 ---- TOTAL ENERGY FOR 9479 -TH ITER= -78.542640806127 edel = -0.139034D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.271515186476 HA= 271.955402679588 XC= -23.938235426209 LO= -563.961782420757 NL= 17.456334588554 EW= 189.674124586222 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 37, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 9479) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06200 23.94 6 1 2 17 decide_correction_vector 0.05700 22.01 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04000 15.44 54 3 4 20 prepare_Hloc_phi 0.03800 14.67 6 4 5 15 m_ES_Vnonlocal_W 0.03500 13.51 8 5 6 11 betar_dot_Psi 0.02400 9.27 10 6 7 8 m_XC_cal_potential 0.02400 9.27 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.79 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.63 6 9 10 22 m_CD_softpart 0.00800 3.09 1 10 Total cputime of ( 9479 )-th iteration 0.25900 / 2057.464 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9480 251 1 9 ---- TOTAL ENERGY FOR 9480 -TH ITER= -78.577155554436 edel = -0.345147D-01 : SOLVER = SUBMAT + RMM3 KI= 30.173087503989 HA= 269.751173570754 XC= -23.899994287234 LO= -561.691590496512 NL= 17.416043568346 EW= 189.674124586222 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1068, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 9480) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 20.75 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02800 17.61 36 2 3 8 m_XC_cal_potential 0.02300 14.47 2 3 4 11 betar_dot_Psi 0.02100 13.21 10 4 5 16 evolve_WFs_in_subspace 0.01600 10.06 2 5 6 10 modified_gram_schmidt 0.01400 8.81 2 6 7 22 m_CD_softpart 0.00700 4.40 1 7 8 12 energy_eigen_values 0.00500 3.14 2 8 9 24 m_CD_convergence_check 0.00100 0.63 1 9 10 25 m_CD_mix_pulay 0.00100 0.63 1 10 Total cputime of ( 9480 )-th iteration 0.15900 / 2057.623 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9481 251 1 10 ---- TOTAL ENERGY FOR 9481 -TH ITER= -78.589082119638 edel = -0.119266D-01 : SOLVER = SUBMAT + RMM3 KI= 30.126098302649 HA= 268.487073032599 XC= -23.882946662081 LO= -560.389162224972 NL= 17.395730845946 EW= 189.674124586222 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 616, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9482 251 1 11 ---- TOTAL ENERGY FOR 9482 -TH ITER= -78.593642393971 edel = -0.456027D-02 : SOLVER = SUBMAT + RMM3 KI= 30.133498608893 HA= 268.264032561557 XC= -23.886006421935 LO= -560.183338070686 NL= 17.404046341979 EW= 189.674124586222 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3489, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9483 251 1 12 ---- TOTAL ENERGY FOR 9483 -TH ITER= -78.598291661733 edel = -0.464927D-02 : SOLVER = SUBMAT + RMM3 KI= 30.129322288965 HA= 266.999168840323 XC= -23.883862653700 LO= -558.926183600246 NL= 17.409138876702 EW= 189.674124586222 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3965, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9484 251 1 13 ---- TOTAL ENERGY FOR 9484 -TH ITER= -78.603627145801 edel = -0.533548D-02 : SOLVER = SUBMAT + RMM3 KI= 30.083909248952 HA= 265.770414832286 XC= -23.865161513677 LO= -557.657841521184 NL= 17.390927221601 EW= 189.674124586222 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3737, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9485 251 1 14 ---- TOTAL ENERGY FOR 9485 -TH ITER= -78.602938304825 edel = 0.688841D-03 : SOLVER = SUBMAT + RMM3 KI= 30.050055052930 HA= 265.113087631609 XC= -23.850570915260 LO= -556.966231624717 NL= 17.376596964392 EW= 189.674124586222 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2738, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9486 251 1 15 ---- TOTAL ENERGY FOR 9486 -TH ITER= -78.604688085170 edel = -0.174978D-02 : SOLVER = SUBMAT + RMM3 KI= 30.056952438350 HA= 265.684185819497 XC= -23.854769275468 LO= -557.536156613070 NL= 17.370974959299 EW= 189.674124586222 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1749, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9487 251 1 16 ---- TOTAL ENERGY FOR 9487 -TH ITER= -78.604783819053 edel = -0.957339D-04 : SOLVER = SUBMAT + RMM3 KI= 30.054983295424 HA= 265.820446349750 XC= -23.854133176316 LO= -557.672606549457 NL= 17.372401675325 EW= 189.674124586222 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9488 251 1 17 ---- TOTAL ENERGY FOR 9488 -TH ITER= -78.604852463399 edel = -0.686443D-04 : SOLVER = SUBMAT + RMM3 KI= 30.053794231750 HA= 265.836376967182 XC= -23.854052822358 LO= -557.689631010233 NL= 17.374535584039 EW= 189.674124586222 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9489 251 1 18 ---- TOTAL ENERGY FOR 9489 -TH ITER= -78.604885855036 edel = -0.333916D-04 : SOLVER = SUBMAT + RMM3 KI= 30.049556133977 HA= 265.779719157599 XC= -23.852412935669 LO= -557.628366199694 NL= 17.372493402529 EW= 189.674124586222 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9490 251 1 19 ---- TOTAL ENERGY FOR 9490 -TH ITER= -78.604904412741 edel = -0.185577D-04 : SOLVER = SUBMAT + RMM3 KI= 30.049053755097 HA= 265.755437704519 XC= -23.852158856684 LO= -557.603999232748 NL= 17.372637630853 EW= 189.674124586222 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9491 251 1 20 ---- TOTAL ENERGY FOR 9491 -TH ITER= -78.604926928234 edel = -0.225155D-04 : SOLVER = SUBMAT + RMM3 KI= 30.047053829883 HA= 265.650061214440 XC= -23.851278050412 LO= -557.496799003996 NL= 17.371910495628 EW= 189.674124586222 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9492 251 1 21 ---- TOTAL ENERGY FOR 9492 -TH ITER= -78.604927763463 edel = -0.835229D-06 : SOLVER = SUBMAT + RMM3 KI= 30.047315336776 HA= 265.625819603763 XC= -23.851384961739 LO= -557.473199289445 NL= 17.372396960960 EW= 189.674124586222 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9493 251 1 22 ---- TOTAL ENERGY FOR 9493 -TH ITER= -78.604928415793 edel = -0.652330D-06 : SOLVER = SUBMAT + RMM3 KI= 30.047199743475 HA= 265.624060986704 XC= -23.851318084699 LO= -557.471321667999 NL= 17.372326020504 EW= 189.674124586222 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9494 251 1 23 ---- TOTAL ENERGY FOR 9494 -TH ITER= -78.604929172406 edel = -0.756612D-06 : SOLVER = SUBMAT + RMM3 KI= 30.047337358553 HA= 265.630777962684 XC= -23.851380178994 LO= -557.478230087736 NL= 17.372441186865 EW= 189.674124586222 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9495 251 1 24 ---- TOTAL ENERGY FOR 9495 -TH ITER= -78.604929711231 edel = -0.538826D-06 : SOLVER = SUBMAT + RMM3 KI= 30.047448980854 HA= 265.640484419176 XC= -23.851424594040 LO= -557.488057550676 NL= 17.372494447232 EW= 189.674124586222 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9496 251 1 25 ---- TOTAL ENERGY FOR 9496 -TH ITER= -78.604929847066 edel = -0.135835D-06 : SOLVER = SUBMAT + RMM3 KI= 30.047553135913 HA= 265.647249472247 XC= -23.851467493353 LO= -557.494918402682 NL= 17.372528854589 EW= 189.674124586222 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9497 251 1 26 ---- TOTAL ENERGY FOR 9497 -TH ITER= -78.604929851947 edel = -0.488131D-08 : SOLVER = SUBMAT + RMM3 KI= 30.047549156977 HA= 265.649861430017 XC= -23.851464082920 LO= -557.497508398621 NL= 17.372507456377 EW= 189.674124586222 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9498 251 1 27 ---- TOTAL ENERGY FOR 9498 -TH ITER= -78.604929928280 edel = -0.763331D-07 : SOLVER = SUBMAT + RMM3 KI= 30.047480788332 HA= 265.646481512489 XC= -23.851437699189 LO= -557.494057276813 NL= 17.372478160679 EW= 189.674124586222 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9499 251 1 28 ---- TOTAL ENERGY FOR 9499 -TH ITER= -78.604929939651 edel = -0.113707D-07 : SOLVER = SUBMAT + RMM3 KI= 30.047441150047 HA= 265.644947216849 XC= -23.851423451204 LO= -557.492488072087 NL= 17.372468630522 EW= 189.674124586222 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9500 251 1 29 ---- TOTAL ENERGY FOR 9500 -TH ITER= -78.604929941341 edel = -0.168981D-08 : SOLVER = SUBMAT + RMM3 KI= 30.047449892698 HA= 265.645230982227 XC= -23.851426721571 LO= -557.492791057460 NL= 17.372482376543 EW= 189.674124586222 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1690D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.985051948001D-03 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 9500 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.324028 5.381151 12.040017 -0.000052 0.000000 0.000984 0.000985 !forc 2 11 9.917411 1.793717 32.911509 0.000052 0.000000 -0.000984 0.000985 !forc 3 2 8.441655 5.381151 10.619008 0.000029 0.000000 0.000891 0.000891 !forc 4 12 5.799784 1.793717 34.332519 -0.000029 0.000000 -0.000891 0.000891 !forc 5 3 3.828459 1.793717 9.294516 -0.000012 0.000000 0.000825 0.000825 !forc 6 13 10.412980 5.381151 35.657010 0.000012 0.000000 -0.000825 0.000825 !forc 7 4 10.518079 1.793717 9.122680 -0.000030 0.000000 0.000769 0.000770 !forc 8 14 3.723360 5.381151 35.828847 0.000030 0.000000 -0.000769 0.000770 !forc 9 5 0.064416 1.793717 6.856479 -0.000017 0.000000 0.000537 0.000537 !forc 10 15 -0.124205 5.381151 38.112314 0.000017 0.000000 -0.000537 0.000537 STRESS TENSOR KI 0.0043019726 -0.0000000000 0.0000093675 -0.0000000000 0.0043375946 0.0000000000 0.0000093675 0.0000000000 0.0043842954 STRESS TENSOR G1 -0.0004277258 0.0000000000 -0.0000045751 0.0000000000 -0.0004260507 -0.0000000000 -0.0000045751 -0.0000000000 -0.0004379445 STRESS TENSOR G2 0.0003031290 -0.0000000000 0.0000030329 -0.0000000000 0.0003030487 0.0000000000 0.0000030329 0.0000000000 0.0003092786 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014590198 0.0000000000 -0.0000000000 0.0000000000 -0.0014590198 -0.0000000000 0.0000000000 -0.0000000000 -0.0014590198 STRESS TENSOR XC -0.0015836167 0.0000000000 -0.0000015423 0.0000000000 -0.0015820219 -0.0000000000 -0.0000015423 -0.0000000000 -0.0015876857 STRESS TENSOR LO -0.1162643474 0.0000000000 0.0009960243 0.0000000000 -0.1183029331 -0.0000000000 0.0009960243 -0.0000000000 0.1118060989 STRESS TENSOR HA 0.0560111974 -0.0000000000 -0.0003130127 -0.0000000000 0.0568602987 0.0000000000 -0.0003130127 0.0000000000 -0.0553003361 STRESS TENSOR NL 0.0052792444 -0.0000000000 -0.0000538175 -0.0000000000 0.0052858029 0.0000000000 -0.0000538175 0.0000000000 0.0052482895 STRESS TENSOR EW 0.0522463150 -0.0000000000 -0.0006373760 -0.0000000000 0.0534118749 0.0000000000 -0.0006373760 0.0000000000 -0.0645517108 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000092346 -0.0000000000 -0.0000003566 -0.0000000000 0.0000106161 -0.0000000000 -0.0000003566 -0.0000000000 -0.0000010487 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000092346 -0.0000000000 -0.0000003566 -0.0000000000 0.0000106161 -0.0000000000 -0.0000003566 -0.0000000000 -0.0000010487 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.32402811 5.38115146 12.04001725 0.3034735 0.7500000 0.2678581 !ion 2 8.44165454 5.38115146 10.61900776 0.5912630 0.7500000 0.2363687 !ion 3 3.82845930 1.79371715 9.29451612 0.2685660 0.2500000 0.2067913 !ion 4 10.51807886 1.79371715 9.12267968 0.7363161 0.2500000 0.2031496 !ion 5 0.06441583 1.79371715 6.85647911 0.0051417 0.2500000 0.1524739 !ion 6 7.01900688 1.79371715 6.18039867 0.4913729 0.2500000 0.1376262 !ion 7 -0.00071864 5.38115146 4.19875363 0.0003401 0.7500000 0.0933705 !ion 8 7.16531059 5.38115146 3.59662422 0.5013628 0.7500000 0.0801730 !ion 9 3.38780327 5.38115146 1.30034764 0.2370103 0.7500000 0.0290077 !ion 10 10.92634623 5.38115146 1.28671637 0.7641354 0.7500000 0.0289069 !ion 11 9.91741080 1.79371715 32.91150919 0.6965265 0.2500000 0.7321419 !ion 12 5.79978436 1.79371715 34.33251868 0.4087370 0.2500000 0.7636313 !ion 13 10.41297961 5.38115146 35.65701031 0.7314340 0.7500000 0.7932087 !ion 14 3.72336004 5.38115146 35.82884675 0.2636839 0.7500000 0.7968504 !ion 15 -0.12420471 5.38115146 38.11231375 -0.0051417 0.7500000 0.8475261 !ion 16 7.22243203 5.38115146 38.77112777 0.5086271 0.7500000 0.8623738 !ion 17 -0.05907024 1.79371715 40.77003923 -0.0003401 0.2500000 0.9066295 !ion 18 7.07612832 1.79371715 41.35490222 0.4986372 0.2500000 0.9198270 !ion 19 10.85363564 1.79371715 43.65117880 0.7629897 0.2500000 0.9709923 !ion 20 3.31509268 1.79371715 43.66481007 0.2358646 0.2500000 0.9710931 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.06351420 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.010445 0.021702 0.028687 0.075999 0.087340 0.103720 ik = 2 0.034544 0.047697 0.054327 0.104344 0.105759 0.135472 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 13 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.03300 8 2 3 13 m_ES_WF_in_Rspace(1) 0.03000 36 3 4 11 betar_dot_Psi 0.02100 10 4 5 16 evolve_WFs_in_subspace 0.01500 2 5 6 26 m_Force_term_drv_of_flmt 0.01500 1 6 7 10 modified_gram_schmidt 0.01400 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00600 2 9 10 25 m_CD_mix_pulay 0.00200 1 10 11 24 m_CD_convergence_check 0.00100 1 11 12 28 m_Force_term_Elocal_and_Epc 0.00100 1 12 13 30 m_CD_wd_chgq 0.00100 1 13 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303473 0.750000 0.267858 4.3240 5.3812 12.0400 1 1 1 !** 2 0.591263 0.750000 0.236369 8.4417 5.3812 10.6190 1 1 1 !** 3 0.268566 0.250000 0.206791 3.8285 1.7937 9.2945 1 1 1 !** 4 0.736316 0.250000 0.203150 10.5181 1.7937 9.1227 1 1 1 !** 5 0.005142 0.250000 0.152474 0.0644 1.7937 6.8565 1 1 1 !** 6 0.491373 0.250000 0.137626 7.0190 1.7937 6.1804 1 1 1 !** 7 0.000340 0.750000 0.093371 -0.0007 5.3812 4.1988 1 1 1 !** 8 0.501363 0.750000 0.080173 7.1653 5.3812 3.5966 1 1 1 !** 9 0.237010 0.750000 0.029008 3.3878 5.3812 1.3003 1 1 1 !** 10 0.764135 0.750000 0.028907 10.9263 5.3812 1.2867 1 1 1 !** 11 0.696527 0.250000 0.732142 9.9174 1.7937 32.9115 1 1 1 !** 12 0.408737 0.250000 0.763631 5.7998 1.7937 34.3325 1 1 1 !** 13 0.731434 0.750000 0.793209 10.4130 5.3812 35.6570 1 1 1 !** 14 0.263684 0.750000 0.796850 3.7234 5.3812 35.8288 1 1 1 !** 15 -0.005142 0.750000 0.847526 -0.1242 5.3812 38.1123 1 1 1 !** 16 0.508627 0.750000 0.862374 7.2224 5.3812 38.7711 1 1 1 !** 17 -0.000340 0.250000 0.906629 -0.0591 1.7937 40.7700 1 1 1 !** 18 0.498637 0.250000 0.919827 7.0761 1.7937 41.3549 1 1 1 !** 19 0.762990 0.250000 0.970992 10.8536 1.7937 43.6512 1 1 1 !** 20 0.235865 0.250000 0.971093 3.3151 1.7937 43.6648 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.3012277812 -0.0000000000 -0.0172664232 b_vector -0.0000000000 7.1748686132 -0.0000000000 c_vector -0.0597888754 0.0000000000 44.9687928578 -- stress tensor obtained from iteration_unit_cell 251 -- -0.0000092346 -0.0000000000 -0.0000003566 -0.0000000000 0.0000106161 -0.0000000000 -0.0000003566 -0.0000000000 -0.0000010487 -- current cps and pos -- 4.3240281057 5.3811514599 12.0400172476 0.3034734576 0.7500000000 0.2678581386 8.4416545423 5.3811514599 10.6190077580 0.5912629945 0.7500000000 0.2363687366 3.8284592973 1.7937171533 9.2945161245 0.2685659702 0.2500000000 0.2067912592 10.5180788630 1.7937171533 9.1226796839 0.7363161479 0.2500000000 0.2031496211 0.0644158304 1.7937171533 6.8564791094 0.0051416616 0.2500000000 0.1524739147 7.0190068754 1.7937171533 6.1803986671 0.4913728735 0.2500000000 0.1376261742 -0.0007186364 5.3811514599 4.1987536271 0.0003401024 0.7500000000 0.0933705184 7.1653105905 5.3811514599 3.5966242180 0.5013628306 0.7500000000 0.0801729540 3.3878032707 5.3811514599 1.3003476395 0.2370102525 0.7500000000 0.0290076712 10.9263462263 5.3811514599 1.2867163659 0.7641354090 0.7500000000 0.0289069412 9.9174108001 1.7937171533 32.9115091870 0.6965265424 0.2500000000 0.7321418614 5.7997843635 1.7937171533 34.3325186765 0.4087370055 0.2500000000 0.7636312634 10.4129796085 5.3811514599 35.6570103101 0.7314340298 0.7500000000 0.7932087408 3.7233600428 5.3811514599 35.8288467507 0.2636838521 0.7500000000 0.7968503789 -0.1242047058 5.3811514599 38.1123137484 -0.0051416616 0.7500000000 0.8475260853 7.2224320304 5.3811514599 38.7711277675 0.5086271265 0.7500000000 0.8623738258 -0.0590702390 1.7937171533 40.7700392307 -0.0003401024 0.2500000000 0.9066294816 7.0761283153 1.7937171533 41.3549022166 0.4986371694 0.2500000000 0.9198270460 10.8536356350 1.7937171533 43.6511787951 0.7629897475 0.2500000000 0.9709923288 3.3150926795 1.7937171533 43.6648100687 0.2358645910 0.2500000000 0.9710930588 -- max. stress : 0.0000106161 -- -- force acting on the unit cell -- a_vector -0.0001320600 -0.0000000000 -0.0000050823 b_vector 0.0000000000 0.0000761691 0.0000000000 c_vector -0.0000154857 0.0000000000 -0.0000471366 !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0010160225 -0.0000000000 0.0000077425 b_vector -0.0000000000 0.0006268353 0.0000000000 c_vector 0.0000204346 0.0000000000 -0.0067893632 max: 0.0067893632 -- new lattice -- a_vector 14.3002117587 -0.0000000000 -0.0172586807 b_vector -0.0000000000 7.1754954484 -0.0000000000 c_vector -0.0597684408 0.0000000000 44.9620034946 -- new cps and pos -- 4.3237252434 5.3816215863 12.0382010111 0.3034734576 0.7500000000 0.2678581386 8.4410586359 5.3816215863 10.6174075427 0.5912629945 0.7500000000 0.2363687366 3.8281906539 1.7938738621 9.2931142229 0.2685659702 0.2500000000 0.2067912592 10.5173349005 1.7938738621 9.1213061283 0.7363161479 0.2500000000 0.2031496211 0.0644137221 1.7938738621 6.8554439484 0.0051416616 0.2500000000 0.1524739147 7.0185104418 1.7938738621 6.1794680774 0.4913728735 0.2500000000 0.1376261742 -0.0007170740 5.3816215863 4.1981197034 0.0003401024 0.7500000000 0.0933705184 7.1648028329 5.3816215863 3.5960837765 0.5013628306 0.7500000000 0.0801729540 3.3875630558 5.3816215863 1.3001525310 0.2370102525 0.7500000000 0.0290076712 10.9255704382 5.3816215863 1.2865260225 0.7641354090 0.7500000000 0.0289069412 9.9167180745 1.7938738621 32.9065438029 0.6965265424 0.2500000000 0.7321418614 5.7993846820 1.7938738621 34.3273372712 0.4087370055 0.2500000000 0.7636312634 10.4122526640 5.3816215863 35.6516305910 0.7314340298 0.7500000000 0.7932087408 3.7231084174 5.3816215863 35.8234386857 0.2636838521 0.7500000000 0.7968503789 -0.1241821629 5.3816215863 38.1065595462 -0.0051416616 0.7500000000 0.8475260853 7.2219328760 5.3816215863 38.7652767365 0.5086271265 0.7500000000 0.8623738258 -0.0590513669 1.7938738621 40.7638837913 -0.0003401024 0.2500000000 0.9066294816 7.0756404850 1.7938738621 41.3486610375 0.4986371694 0.2500000000 0.9198270460 10.8528802621 1.7938738621 43.6445922830 0.7629897475 0.2500000000 0.9709923288 3.3148728797 1.7938738621 43.6582187914 0.2358645910 0.2500000000 0.9710930588 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4394 0.0000 0.0002 14.3002 -0.0000 -0.0598 0.0000 0.8756 0.0000 -0.0000 7.1755 0.0000 0.0006 -0.0000 0.1397 -0.0173 -0.0000 44.9620 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.30022 a2= 7.17550 a3= 44.96204 a.u. a = 90.00000 b = 90.14531 g = 90.00000 deg. axis angle 19.53435 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4394 0.0000 0.0002 14.3002 -0.0000 -0.0598 0.0000 0.8756 0.0000 -0.0000 7.1755 0.0000 0.0006 -0.0000 0.1397 -0.0173 -0.0000 44.9620 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.323725243 5.381621586 12.038201011 0.000000000 2 8.441058636 5.381621586 10.617407543 0.000000000 3 3.828190654 1.793873862 9.293114223 0.000000000 4 10.517334900 1.793873862 9.121306128 0.000000000 5 0.064413722 1.793873862 6.855443948 0.000000000 6 7.018510442 1.793873862 6.179468077 0.000000000 7 -0.000717074 5.381621586 4.198119703 0.000000000 8 7.164802833 5.381621586 3.596083776 0.000000000 9 3.387563056 5.381621586 1.300152531 0.000000000 10 10.925570438 5.381621586 1.286526023 0.000000000 11 9.916718074 1.793873862 32.906543803 0.000000000 12 5.799384682 1.793873862 34.327337271 0.000000000 13 10.412252664 5.381621586 35.651630591 0.000000000 14 3.723108417 5.381621586 35.823438686 0.000000000 15 -0.124182163 5.381621586 38.106559546 0.000000000 16 7.221932876 5.381621586 38.765276737 0.000000000 17 -0.059051367 1.793873862 40.763883791 0.000000000 18 7.075640485 1.793873862 41.348661037 0.000000000 19 10.852880262 1.793873862 43.644592283 0.000000000 20 3.314872880 1.793873862 43.658218791 0.000000000 === Symmetrized internal coordinates === 1 0.303473458 0.750000000 0.267858139 2 0.591262995 0.750000000 0.236368737 3 0.268565970 0.250000000 0.206791259 4 0.736316148 0.250000000 0.203149621 5 0.005141662 0.250000000 0.152473915 6 0.491372874 0.250000000 0.137626174 7 0.000340102 0.750000000 0.093370518 8 0.501362831 0.750000000 0.080172954 9 0.237010252 0.750000000 0.029007671 10 0.764135409 0.750000000 0.028906941 11 0.696526542 0.250000000 0.732141861 12 0.408737005 0.250000000 0.763631263 13 0.731434030 0.750000000 0.793208741 14 0.263683852 0.750000000 0.796850379 15 -0.005141662 0.750000000 0.847526085 16 0.508627126 0.750000000 0.862373826 17 -0.000340102 0.250000000 0.906629482 18 0.498637169 0.250000000 0.919827046 19 0.762989748 0.250000000 0.970992329 20 0.235864591 0.250000000 0.971093059 === Lattice parameters === a ,b ,c = 14.30022217 7.17549545 44.96204322 Bohr alpha,beta,gamma = 90.00000000 90.14531307 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 -0.0000 3.5877 0.0000 1.0000 0.0000 0.5000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 3.5877 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 58 KNXP,KNYP,KNZP = 19 10 58 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 58 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5003 39869 39869 !pwBS kgp_reduced = 39869 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 39869 !kgp = 39869 !kgp_reduced = 39869 !|| ista_kngp, iend_kngp = 1, 1994, mp_kngp = 1994, kngp = 39869 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 776 n_rGpv = 19 10 58 mmdim = 38 20 116 !pwBS: g_list size = 38 20 116 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 223723200 223718592 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 226145280 226145472 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1098 -0.3284 0.0697 -0.2500 -0.3750 0.5000 0.5000 2 -0.1098 -0.1095 0.0697 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5011 5011 6193 !# JJT(=sum(iba)) = 9962 MEAN GRV = 3.99990129 !# pwbs kg_gamma = 0 ! iba( 1) = 4951, nbase( 4951, 1) = 6193 ! iba( 2) = 5011, nbase( 5011, 2) = 5677 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 1994, mp_kgpm = 1994, kgpm = 39869 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4951 <> !|| ik = 2 iba( 2) = 5011 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002069523956 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2069523956D-02 alf = 2.166667 aamin = 13.000000 ! kg = 39869 newldg = 13269 Ewald sum = 0.189624754252D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 16 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.84100 1 1 2 8 m_XC_cal_potential 0.08700 4 2 3 13 m_ES_WF_in_Rspace(1) 0.03500 42 3 4 15 m_ES_Vnonlocal_W 0.03300 8 4 5 11 betar_dot_Psi 0.02700 12 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 10 modified_gram_schmidt 0.01700 4 7 8 16 evolve_WFs_in_subspace 0.01500 2 8 9 26 m_Force_term_drv_of_flmt 0.01500 1 9 10 4 m_PP_local_part 0.01300 1 10 11 12 energy_eigen_values 0.01200 4 11 12 22 m_CD_softpart 0.00700 1 12 13 25 m_CD_mix_pulay 0.00200 1 13 14 24 m_CD_convergence_check 0.00100 1 14 15 28 m_Force_term_Elocal_and_Epc 0.00100 1 15 16 30 m_CD_wd_chgq 0.00100 1 16 <> ---- iteration(total, unitcell, ionic, elelctronic) = 9501 252 1 1 ---- TOTAL ENERGY FOR 9501 -TH ITER= -49.339747082966 edel = 0.292652D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.139363423512 HA= 203.250433057809 XC= -21.960929254539 LO= -488.833223267537 NL= 17.440041133268 EW= 189.624754251515 PC= 0.000000000000 EN= -0.000186426994 PHYSICALLY CORRECT ENERGY = -49.339653869469 ### Warning(4202): Number of <> = 1283, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 9501) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06200 23.57 6 1 2 17 decide_correction_vector 0.05800 22.05 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04100 15.59 54 3 4 15 m_ES_Vnonlocal_W 0.04000 15.21 8 4 5 20 prepare_Hloc_phi 0.03900 14.83 6 5 6 11 betar_dot_Psi 0.03100 11.79 10 6 7 8 m_XC_cal_potential 0.02300 8.75 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.32 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00900 3.42 6 9 10 22 m_CD_softpart 0.00800 3.04 1 10 Total cputime of ( 9501 )-th iteration 0.26300 / 2062.135 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9502 252 1 2 ---- TOTAL ENERGY FOR 9502 -TH ITER= -76.018095600452 edel = -0.266783D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.696317532347 HA= 285.007109839485 XC= -24.255604907282 LO= -579.856797514967 NL= 20.766125198450 EW= 189.624754251515 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 155, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9503 252 1 3 ---- TOTAL ENERGY FOR 9503 -TH ITER= -77.782422287796 edel = -0.176433D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.649602514703 HA= 282.285680408050 XC= -24.380895049543 LO= -576.621687605312 NL= 19.660123192791 EW= 189.624754251515 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9504 252 1 4 ---- TOTAL ENERGY FOR 9504 -TH ITER= -78.198869128712 edel = -0.416447D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.217805512596 HA= 279.284802065448 XC= -24.277591786668 LO= -572.966707539945 NL= 18.918068368341 EW= 189.624754251515 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9505 252 1 5 ---- TOTAL ENERGY FOR 9505 -TH ITER= -78.429753593148 edel = -0.230884D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.328564176734 HA= 275.712150285128 XC= -23.960242478864 LO= -567.765768265247 NL= 17.630788437585 EW= 189.624754251515 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9506 252 1 6 ---- TOTAL ENERGY FOR 9506 -TH ITER= -78.460199709375 edel = -0.304461D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.330707451772 HA= 275.051471262838 XC= -23.959038817752 LO= -567.104016208642 NL= 17.595922350892 EW= 189.624754251515 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9507 252 1 7 ---- TOTAL ENERGY FOR 9507 -TH ITER= -78.526044129814 edel = -0.658444D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.320869683829 HA= 272.664083315262 XC= -23.956399362485 LO= -564.680271896364 NL= 17.500919878430 EW= 189.624754251515 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9508 252 1 8 ---- TOTAL ENERGY FOR 9508 -TH ITER= -78.539980273793 edel = -0.139361D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.276601663388 HA= 272.040877010472 XC= -23.939964036169 LO= -563.999766692192 NL= 17.457517529193 EW= 189.624754251515 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 27, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9509 252 1 9 ---- TOTAL ENERGY FOR 9509 -TH ITER= -78.576476284288 edel = -0.364960D-01 : SOLVER = SUBMAT + RMM3 KI= 30.177976719399 HA= 269.745029041602 XC= -23.902043934244 LO= -561.644096965597 NL= 17.421904603037 EW= 189.624754251515 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1218, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 9509) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.32 8 1 2 11 betar_dot_Psi 0.03100 19.62 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 18.35 36 3 4 8 m_XC_cal_potential 0.02400 15.19 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.86 2 5 6 22 m_CD_softpart 0.00700 4.43 1 6 7 12 energy_eigen_values 0.00500 3.16 2 7 8 10 modified_gram_schmidt 0.00200 1.27 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 9509 )-th iteration 0.15800 / 2064.100 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9510 252 1 10 ---- TOTAL ENERGY FOR 9510 -TH ITER= -78.589073662242 edel = -0.125974D-01 : SOLVER = SUBMAT + RMM3 KI= 30.129128216874 HA= 268.402738605065 XC= -23.884278136638 LO= -560.261881797775 NL= 17.400465198716 EW= 189.624754251515 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 593, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9511 252 1 11 ---- TOTAL ENERGY FOR 9511 -TH ITER= -78.593221581596 edel = -0.414792D-02 : SOLVER = SUBMAT + RMM3 KI= 30.134414574520 HA= 268.254527955592 XC= -23.886339951379 LO= -560.125003916967 NL= 17.404425505121 EW= 189.624754251515 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3422, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9512 252 1 12 ---- TOTAL ENERGY FOR 9512 -TH ITER= -78.596530241889 edel = -0.330866D-02 : SOLVER = SUBMAT + RMM3 KI= 30.131960384747 HA= 267.034163129892 XC= -23.884549878426 LO= -558.907409551494 NL= 17.404551421877 EW= 189.624754251515 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3967, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9513 252 1 13 ---- TOTAL ENERGY FOR 9513 -TH ITER= -78.603000018557 edel = -0.646978D-02 : SOLVER = SUBMAT + RMM3 KI= 30.093169017136 HA= 265.834499192212 XC= -23.868912588420 LO= -557.679420629249 NL= 17.392910738248 EW= 189.624754251515 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3787, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9514 252 1 14 ---- TOTAL ENERGY FOR 9514 -TH ITER= -78.603044972999 edel = -0.449544D-04 : SOLVER = SUBMAT + RMM3 KI= 30.060021823346 HA= 265.110809648886 XC= -23.854704264898 LO= -556.927522513966 NL= 17.383596082117 EW= 189.624754251515 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3235, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9515 252 1 15 ---- TOTAL ENERGY FOR 9515 -TH ITER= -78.604557331446 edel = -0.151236D-02 : SOLVER = SUBMAT + RMM3 KI= 30.051544836933 HA= 265.325356101719 XC= -23.852460905208 LO= -557.122966357073 NL= 17.369214740668 EW= 189.624754251515 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1731, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9516 252 1 16 ---- TOTAL ENERGY FOR 9516 -TH ITER= -78.604807307018 edel = -0.249976D-03 : SOLVER = SUBMAT + RMM3 KI= 30.053353357262 HA= 265.673109022054 XC= -23.853370866555 LO= -557.476454974383 NL= 17.373801903088 EW= 189.624754251515 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9517 252 1 17 ---- TOTAL ENERGY FOR 9517 -TH ITER= -78.604849076632 edel = -0.417696D-04 : SOLVER = SUBMAT + RMM3 KI= 30.053974127908 HA= 265.762575859412 XC= -23.854131940724 LO= -557.566661952858 NL= 17.374640578115 EW= 189.624754251515 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9518 252 1 18 ---- TOTAL ENERGY FOR 9518 -TH ITER= -78.604822368775 edel = 0.267079D-04 : SOLVER = SUBMAT + RMM3 KI= 30.052915853351 HA= 265.805278681320 XC= -23.853813066255 LO= -557.607655793381 NL= 17.373697704675 EW= 189.624754251515 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9519 252 1 19 ---- TOTAL ENERGY FOR 9519 -TH ITER= -78.604888330017 edel = -0.659612D-04 : SOLVER = SUBMAT + RMM3 KI= 30.050597911995 HA= 265.714574628067 XC= -23.852792716937 LO= -557.514884335631 NL= 17.372861930974 EW= 189.624754251515 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9520 252 1 20 ---- TOTAL ENERGY FOR 9520 -TH ITER= -78.604915119144 edel = -0.267891D-04 : SOLVER = SUBMAT + RMM3 KI= 30.048732884254 HA= 265.606017378790 XC= -23.851978256839 LO= -557.404960183464 NL= 17.372518806600 EW= 189.624754251515 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9521 252 1 21 ---- TOTAL ENERGY FOR 9521 -TH ITER= -78.604916406978 edel = -0.128783D-05 : SOLVER = SUBMAT + RMM3 KI= 30.048734910235 HA= 265.577707921348 XC= -23.851962979318 LO= -557.376992689930 NL= 17.372842179171 EW= 189.624754251515 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9522 252 1 22 ---- TOTAL ENERGY FOR 9522 -TH ITER= -78.604916521290 edel = -0.114312D-06 : SOLVER = SUBMAT + RMM3 KI= 30.048460548332 HA= 265.567067991178 XC= -23.851842967134 LO= -557.366020065469 NL= 17.372663720287 EW= 189.624754251515 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9523 252 1 23 ---- TOTAL ENERGY FOR 9523 -TH ITER= -78.604918156990 edel = -0.163570D-05 : SOLVER = SUBMAT + RMM3 KI= 30.048761060956 HA= 265.580752981607 XC= -23.851972948444 LO= -557.380041599876 NL= 17.372828097252 EW= 189.624754251515 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9524 252 1 24 ---- TOTAL ENERGY FOR 9524 -TH ITER= -78.604918624579 edel = -0.467589D-06 : SOLVER = SUBMAT + RMM3 KI= 30.048773971277 HA= 265.584916465303 XC= -23.851977013439 LO= -557.384221030406 NL= 17.372834731172 EW= 189.624754251515 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9525 252 1 25 ---- TOTAL ENERGY FOR 9525 -TH ITER= -78.604919024375 edel = -0.399796D-06 : SOLVER = SUBMAT + RMM3 KI= 30.048990278256 HA= 265.596209671107 XC= -23.852065026312 LO= -557.395752850404 NL= 17.372944651463 EW= 189.624754251515 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9526 252 1 26 ---- TOTAL ENERGY FOR 9526 -TH ITER= -78.604919007038 edel = 0.173367D-07 : SOLVER = SUBMAT + RMM3 KI= 30.049084613455 HA= 265.603465249547 XC= -23.852099408726 LO= -557.403111989259 NL= 17.372988276429 EW= 189.624754251515 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9527 252 1 27 ---- TOTAL ENERGY FOR 9527 -TH ITER= -78.604919107681 edel = -0.100643D-06 : SOLVER = SUBMAT + RMM3 KI= 30.049008864775 HA= 265.598733408364 XC= -23.852069234244 LO= -557.398287696019 NL= 17.372941297927 EW= 189.624754251515 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9528 252 1 28 ---- TOTAL ENERGY FOR 9528 -TH ITER= -78.604919120674 edel = -0.129932D-07 : SOLVER = SUBMAT + RMM3 KI= 30.048944520001 HA= 265.596556047275 XC= -23.852044415974 LO= -557.396051939885 NL= 17.372922416392 EW= 189.624754251515 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 9528) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 22.86 8 1 2 11 betar_dot_Psi 0.03200 18.29 10 2 3 8 m_XC_cal_potential 0.03100 17.71 2 3 4 13 m_ES_WF_in_Rspace(1) 0.02800 16.00 36 4 5 16 evolve_WFs_in_subspace 0.01300 7.43 2 5 6 22 m_CD_softpart 0.01100 6.29 1 6 7 12 energy_eigen_values 0.00500 2.86 2 7 8 10 modified_gram_schmidt 0.00300 1.71 2 8 9 23 m_CD_hardpart 0.00100 0.57 1 9 10 25 m_CD_mix_pulay 0.00100 0.57 1 10 Total cputime of ( 9528 )-th iteration 0.17500 / 2067.140 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9529 252 1 29 ---- TOTAL ENERGY FOR 9529 -TH ITER= -78.604919131527 edel = -0.108531D-07 : SOLVER = SUBMAT + RMM3 KI= 30.048967582494 HA= 265.598096603347 XC= -23.852053931783 LO= -557.397616243654 NL= 17.372932606552 EW= 189.624754251515 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 9529) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.00 8 1 2 11 betar_dot_Psi 0.03100 19.37 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 16.88 36 3 4 8 m_XC_cal_potential 0.02300 14.37 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.12 2 5 6 22 m_CD_softpart 0.00700 4.38 1 6 7 12 energy_eigen_values 0.00500 3.12 2 7 8 10 modified_gram_schmidt 0.00300 1.88 2 8 9 25 m_CD_mix_pulay 0.00200 1.25 1 9 10 23 m_CD_hardpart 0.00100 0.62 1 10 Total cputime of ( 9529 )-th iteration 0.16000 / 2067.300 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9530 252 1 30 ---- TOTAL ENERGY FOR 9530 -TH ITER= -78.604919134120 edel = -0.259219D-08 : SOLVER = SUBMAT + RMM3 KI= 30.048972685199 HA= 265.598325468550 XC= -23.852055993655 LO= -557.397849509623 NL= 17.372933963894 EW= 189.624754251515 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9531 252 1 31 ---- TOTAL ENERGY FOR 9531 -TH ITER= -78.604919139290 edel = -0.517065D-08 : SOLVER = SUBMAT + RMM3 KI= 30.048954578052 HA= 265.597108424445 XC= -23.852048596501 LO= -557.396612765553 NL= 17.372924968751 EW= 189.624754251515 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9532 252 1 32 ---- TOTAL ENERGY FOR 9532 -TH ITER= -78.604919139800 edel = -0.509317D-09 : SOLVER = SUBMAT + RMM3 KI= 30.048943908979 HA= 265.596432128698 XC= -23.852044272704 LO= -557.395925015463 NL= 17.372919859175 EW= 189.624754251515 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.5093D-09 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 9532 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.323725 5.381622 12.038201 -0.000071 0.000000 0.001006 0.001008 !forc 2 11 9.916718 1.793874 32.906544 0.000071 0.000000 -0.001006 0.001008 !forc 3 2 8.441059 5.381622 10.617408 0.000059 0.000000 0.000901 0.000903 !forc 4 12 5.799385 1.793874 34.327337 -0.000059 0.000000 -0.000901 0.000903 !forc 5 3 3.828191 1.793874 9.293114 -0.000028 0.000000 0.000867 0.000867 !forc 6 13 10.412253 5.381622 35.651631 0.000028 0.000000 -0.000867 0.000867 !forc 7 4 10.517335 1.793874 9.121306 -0.000033 0.000000 0.000810 0.000811 !forc 8 14 3.723108 5.381622 35.823439 0.000033 0.000000 -0.000810 0.000811 !forc 9 5 0.064414 1.793874 6.855444 -0.000018 0.000000 0.000523 0.000524 !forc 10 15 -0.124182 5.381622 38.106560 0.000018 0.000000 -0.000523 0.000524 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 39869 newldg = 13269 Ewald sum = 0.189416399008D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 9532) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03900 18.93 8 1 2 8 m_XC_cal_potential 0.03600 17.48 3 2 3 11 betar_dot_Psi 0.03600 17.48 12 3 4 13 m_ES_WF_in_Rspace(1) 0.03500 16.99 42 4 5 26 m_Force_term_drv_of_flmt 0.01600 7.77 1 5 6 16 evolve_WFs_in_subspace 0.01300 6.31 2 6 7 12 energy_eigen_values 0.01000 4.85 4 7 8 22 m_CD_softpart 0.00700 3.40 1 8 9 10 modified_gram_schmidt 0.00600 2.91 4 9 10 25 m_CD_mix_pulay 0.00100 0.49 1 10 Total cputime of ( 9532 )-th iteration 0.20600 / 2067.825 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9533 252 2 1 ---- TOTAL ENERGY FOR 9533 -TH ITER= -78.604946598285 edel = -0.274585D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.045319269695 HA= 265.389584123513 XC= -23.850546748921 LO= -556.977430861241 NL= 17.371728610462 EW= 189.416399008208 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 9533) >> no id subroutine name time(sec) r(%) count no(2) 1 17 decide_correction_vector 0.06100 22.26 6 1 2 21 evolve_WFs_in_subspace 0.06100 22.26 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04700 17.15 54 3 4 20 prepare_Hloc_phi 0.04200 15.33 6 4 5 15 m_ES_Vnonlocal_W 0.04100 14.96 8 5 6 11 betar_dot_Psi 0.03400 12.41 10 6 7 8 m_XC_cal_potential 0.02300 8.39 2 7 8 16 evolve_WFs_in_subspace 0.01300 4.74 2 8 9 22 m_CD_softpart 0.01000 3.65 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.55 6 10 Total cputime of ( 9533 )-th iteration 0.27400 / 2068.099 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9534 252 2 2 ---- TOTAL ENERGY FOR 9534 -TH ITER= -78.604946642812 edel = -0.445270D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.045220941835 HA= 265.380527462016 XC= -23.850515092278 LO= -556.968449361321 NL= 17.371870398728 EW= 189.416399008208 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 9534) >> no id subroutine name time(sec) r(%) count no(2) 1 17 decide_correction_vector 0.05600 21.79 6 1 2 21 evolve_WFs_in_subspace 0.05600 21.79 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04500 17.51 54 3 4 15 m_ES_Vnonlocal_W 0.04100 15.95 8 4 5 20 prepare_Hloc_phi 0.03900 15.18 6 5 6 11 betar_dot_Psi 0.03000 11.67 10 6 7 8 m_XC_cal_potential 0.02200 8.56 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.06 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00800 3.11 6 9 10 22 m_CD_softpart 0.00800 3.11 1 10 Total cputime of ( 9534 )-th iteration 0.25700 / 2068.357 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9535 252 2 3 ---- TOTAL ENERGY FOR 9535 -TH ITER= -78.604946764642 edel = -0.121830D-06 : SOLVER = SUBMAT + RMM3 KI= 30.045285911177 HA= 265.382860705737 XC= -23.850542259049 LO= -556.970869342668 NL= 17.371919211953 EW= 189.416399008208 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 8 Subroutines ( 9535) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.16 8 1 2 11 betar_dot_Psi 0.03000 18.87 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 16.98 36 3 4 8 m_XC_cal_potential 0.02400 15.09 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.18 2 5 6 22 m_CD_softpart 0.00700 4.40 1 6 7 12 energy_eigen_values 0.00500 3.14 2 7 8 10 modified_gram_schmidt 0.00300 1.89 2 8 Total cputime of ( 9535 )-th iteration 0.15900 / 2068.515 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9536 252 2 4 ---- TOTAL ENERGY FOR 9536 -TH ITER= -78.604946849418 edel = -0.847757D-07 : SOLVER = SUBMAT + RMM3 KI= 30.045344157029 HA= 265.385717371408 XC= -23.850563044084 LO= -556.973789920121 NL= 17.371945578143 EW= 189.416399008208 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9537 252 2 5 ---- TOTAL ENERGY FOR 9537 -TH ITER= -78.604946903490 edel = -0.540728D-07 : SOLVER = SUBMAT + RMM3 KI= 30.045434176165 HA= 265.391002490249 XC= -23.850596496452 LO= -556.979192066126 NL= 17.372005984467 EW= 189.416399008208 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9538 252 2 6 ---- TOTAL ENERGY FOR 9538 -TH ITER= -78.604946905920 edel = -0.242956D-08 : SOLVER = SUBMAT + RMM3 KI= 30.045431850234 HA= 265.390964273935 XC= -23.850594632756 LO= -556.979154144658 NL= 17.372006739117 EW= 189.416399008208 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9539 252 2 7 ---- TOTAL ENERGY FOR 9539 -TH ITER= -78.604946906282 edel = -0.361794D-09 : SOLVER = SUBMAT + RMM3 KI= 30.045435481599 HA= 265.391121290061 XC= -23.850595542470 LO= -556.979320439253 NL= 17.372013295573 EW= 189.416399008208 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.3618D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.963879634743D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 9539 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.323478 5.381622 12.041722 -0.000039 0.000000 0.000963 0.000964 !forc 2 11 9.916965 1.793874 32.903023 0.000039 0.000000 -0.000963 0.000964 !forc 3 2 8.441265 5.381622 10.620561 0.000007 0.000000 0.000890 0.000890 !forc 4 12 5.799178 1.793874 34.324184 -0.000007 0.000000 -0.000890 0.000890 !forc 5 3 3.828094 1.793874 9.296147 -0.000004 0.000000 0.000788 0.000788 !forc 6 13 10.412350 5.381622 35.648597 0.000004 0.000000 -0.000788 0.000788 !forc 7 4 10.517220 1.793874 9.124141 -0.000021 0.000000 0.000732 0.000732 !forc 8 14 3.723223 5.381622 35.820604 0.000021 0.000000 -0.000732 0.000732 !forc 9 5 0.064351 1.793874 6.857276 -0.000014 0.000000 0.000557 0.000557 !forc 10 15 -0.124119 5.381622 38.104728 0.000014 0.000000 -0.000557 0.000557 STRESS TENSOR KI 0.0043026242 -0.0000000000 0.0000093597 -0.0000000000 0.0043376880 -0.0000000000 0.0000093597 -0.0000000000 0.0043844314 STRESS TENSOR G1 -0.0004278047 0.0000000000 -0.0000045773 0.0000000000 -0.0004261230 0.0000000000 -0.0000045773 0.0000000000 -0.0004380085 STRESS TENSOR G2 0.0003031829 -0.0000000000 0.0000030343 -0.0000000000 0.0003030978 -0.0000000000 0.0000030343 -0.0000000000 0.0003093220 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014591541 0.0000000000 0.0000000000 0.0000000000 -0.0014591541 0.0000000000 0.0000000000 0.0000000000 -0.0014591541 STRESS TENSOR XC -0.0015837758 0.0000000000 -0.0000015430 0.0000000000 -0.0015821793 0.0000000000 -0.0000015430 0.0000000000 -0.0015878406 STRESS TENSOR LO -0.1161684616 0.0000000000 0.0009957891 0.0000000000 -0.1182069461 -0.0000000000 0.0009957891 -0.0000000000 0.1117092513 STRESS TENSOR HA 0.0559639977 -0.0000000000 -0.0003128725 -0.0000000000 0.0568126658 0.0000000000 -0.0003128725 0.0000000000 -0.0552529496 STRESS TENSOR NL 0.0052796240 -0.0000000000 -0.0000538047 -0.0000000000 0.0052863409 -0.0000000000 -0.0000538047 -0.0000000000 0.0052488849 STRESS TENSOR EW 0.0521966723 -0.0000000000 -0.0006372700 -0.0000000000 0.0533627105 0.0000000000 -0.0006372700 0.0000000000 -0.0645032295 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000093192 -0.0000000000 -0.0000003414 -0.0000000000 0.0000102797 0.0000000000 -0.0000003414 0.0000000000 -0.0000014522 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000093192 -0.0000000000 -0.0000003414 -0.0000000000 0.0000102797 0.0000000000 -0.0000003414 0.0000000000 -0.0000014522 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.32347783 5.38162159 12.04172200 0.3034565 0.7500000 0.2679364 !ion 2 8.44126536 5.38162159 10.62056126 0.5912777 0.7500000 0.2364389 !ion 3 3.82809364 1.79387386 9.29614734 0.2685595 0.2500000 0.2068587 !ion 4 10.51721998 1.79387386 9.12414058 0.7363084 0.2500000 0.2032127 !ion 5 0.06435057 1.79387386 6.85727555 0.0051374 0.2500000 0.1525146 !ion 6 7.01845054 1.79387386 6.18107941 0.4913688 0.2500000 0.1376620 !ion 7 -0.00070402 5.38162159 4.19963268 0.0003412 0.7500000 0.0934042 !ion 8 7.16473966 5.38162159 3.59736708 0.5013585 0.7500000 0.0802015 !ion 9 3.38743521 5.38162159 1.30026270 0.2370013 0.7500000 0.0290101 !ion 10 10.92563913 5.38162159 1.28669916 0.7641402 0.7500000 0.0289108 !ion 11 9.91696549 1.79387386 32.90302282 0.6965435 0.2500000 0.7320636 !ion 12 5.79917796 1.79387386 34.32418355 0.4087223 0.2500000 0.7635611 !ion 13 10.41234967 5.38162159 35.64859748 0.7314405 0.7500000 0.7931413 !ion 14 3.72322334 5.38162159 35.82060424 0.2636916 0.7500000 0.7967873 !ion 15 -0.12411901 5.38162159 38.10472795 -0.0051374 0.7500000 0.8474854 !ion 16 7.22199278 5.38162159 38.76366541 0.5086312 0.7500000 0.8623380 !ion 17 -0.05906442 1.79387386 40.76237081 -0.0003412 0.2500000 0.9065958 !ion 18 7.07570366 1.79387386 41.34737774 0.4986415 0.2500000 0.9197985 !ion 19 10.85300811 1.79387386 43.64448211 0.7629987 0.2500000 0.9709899 !ion 20 3.31480419 1.79387386 43.65804565 0.2358598 0.2500000 0.9710892 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.06497675 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.010501 0.021735 0.028716 0.076034 0.087370 0.103752 ik = 2 0.034584 0.047721 0.054352 0.104354 0.105776 0.135280 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.04200 8 2 3 11 betar_dot_Psi 0.03700 10 3 4 13 m_ES_WF_in_Rspace(1) 0.03500 36 4 5 26 m_Force_term_drv_of_flmt 0.01500 1 5 6 16 evolve_WFs_in_subspace 0.01300 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00600 2 8 9 10 modified_gram_schmidt 0.00200 2 9 10 23 m_CD_hardpart 0.00100 1 10 11 28 m_Force_term_Elocal_and_Epc 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303456 0.750000 0.267936 4.3235 5.3816 12.0417 1 1 1 !** 2 0.591278 0.750000 0.236439 8.4413 5.3816 10.6206 1 1 1 !** 3 0.268559 0.250000 0.206859 3.8281 1.7939 9.2961 1 1 1 !** 4 0.736308 0.250000 0.203213 10.5172 1.7939 9.1241 1 1 1 !** 5 0.005137 0.250000 0.152515 0.0644 1.7939 6.8573 1 1 1 !** 6 0.491369 0.250000 0.137662 7.0185 1.7939 6.1811 1 1 1 !** 7 0.000341 0.750000 0.093404 -0.0007 5.3816 4.1996 1 1 1 !** 8 0.501359 0.750000 0.080201 7.1647 5.3816 3.5974 1 1 1 !** 9 0.237001 0.750000 0.029010 3.3874 5.3816 1.3003 1 1 1 !** 10 0.764140 0.750000 0.028911 10.9256 5.3816 1.2867 1 1 1 !** 11 0.696544 0.250000 0.732064 9.9170 1.7939 32.9030 1 1 1 !** 12 0.408722 0.250000 0.763561 5.7992 1.7939 34.3242 1 1 1 !** 13 0.731441 0.750000 0.793141 10.4123 5.3816 35.6486 1 1 1 !** 14 0.263692 0.750000 0.796787 3.7232 5.3816 35.8206 1 1 1 !** 15 -0.005137 0.750000 0.847485 -0.1241 5.3816 38.1047 1 1 1 !** 16 0.508631 0.750000 0.862338 7.2220 5.3816 38.7637 1 1 1 !** 17 -0.000341 0.250000 0.906596 -0.0591 1.7939 40.7624 1 1 1 !** 18 0.498641 0.250000 0.919799 7.0757 1.7939 41.3474 1 1 1 !** 19 0.762999 0.250000 0.970990 10.8530 1.7939 43.6445 1 1 1 !** 20 0.235860 0.250000 0.971089 3.3148 1.7939 43.6580 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.3002117587 -0.0000000000 -0.0172586807 b_vector -0.0000000000 7.1754954484 -0.0000000000 c_vector -0.0597684408 0.0000000000 44.9620034946 -- stress tensor obtained from iteration_unit_cell 252 -- -0.0000093192 -0.0000000000 -0.0000003414 -0.0000000000 0.0000102797 0.0000000000 -0.0000003414 0.0000000000 -0.0000014522 -- current cps and pos -- 4.3234778279 5.3816215863 12.0417219967 0.3034564833 0.7500000000 0.2679364423 8.4412653567 5.3816215863 10.6205612616 0.5912777435 0.7500000000 0.2364388841 3.8280936434 1.7938738621 9.2961473357 0.2685594683 0.2500000000 0.2068587161 10.5172199827 1.7938738621 9.1241405770 0.7363083753 0.2500000000 0.2032126591 0.0643505731 1.7938738621 6.8572755479 0.0051374159 0.2500000000 0.1525146497 7.0184505372 1.7938738621 6.1810794079 0.4913688342 0.2500000000 0.1376620102 -0.0007040224 5.3816215863 4.1996326809 0.0003411557 0.7500000000 0.0934041689 7.1647396629 5.3816215863 3.5973670770 0.5013585325 0.7500000000 0.0802014942 3.3874352059 5.3816215863 1.3002627037 0.2370013223 0.7500000000 0.0290101182 10.9256391328 5.3816215863 1.2866991617 0.7641402288 0.7500000000 0.0289107938 9.9169654900 1.7938738621 32.9030228173 0.6965435167 0.2500000000 0.7320635577 5.7991779612 1.7938738621 34.3241835524 0.4087222565 0.2500000000 0.7635611159 10.4123496744 5.3816215863 35.6485974783 0.7314405317 0.7500000000 0.7931412839 3.7232233352 5.3816215863 35.8206042370 0.2636916247 0.7500000000 0.7967873409 -0.1241190139 5.3816215863 38.1047279468 -0.0051374159 0.7500000000 0.8474853503 7.2219927806 5.3816215863 38.7636654061 0.5086311658 0.7500000000 0.8623379898 -0.0590644184 1.7938738621 40.7623708137 -0.0003411557 0.2500000000 0.9065958311 7.0757036550 1.7938738621 41.3473777370 0.4986414675 0.2500000000 0.9197985058 10.8530081119 1.7938738621 43.6444821103 0.7629986777 0.2500000000 0.9709898818 3.3148041851 1.7938738621 43.6580456522 0.2358597712 0.2500000000 0.9710892062 -- max. stress : 0.0000102797 -- -- force acting on the unit cell -- a_vector -0.0001332601 -0.0000000000 -0.0000048573 b_vector 0.0000000000 0.0000737621 0.0000000000 c_vector -0.0000147940 0.0000000000 -0.0000652718 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0012204871 -0.0000000000 0.0000122803 b_vector -0.0000000000 0.0007530375 0.0000000000 c_vector 0.0000334268 0.0000000000 -0.0085644075 max: 0.0085644075 -- new lattice -- a_vector 14.2989912716 -0.0000000000 -0.0172464004 b_vector -0.0000000000 7.1762484859 -0.0000000000 c_vector -0.0597350140 0.0000000000 44.9534390871 -- new cps and pos -- 4.3231164194 5.3821863644 12.0394310063 0.3034564833 0.7500000000 0.2679364423 8.4405516132 5.3821863644 10.6185435637 0.5912777435 0.7500000000 0.2364388841 3.8277727847 1.7940621215 9.2943790113 0.2685594683 0.2500000000 0.2068587161 10.5163281205 1.7940621215 9.1224092231 0.7363083753 0.2500000000 0.2032126591 0.0643494010 1.7940621215 6.8559694133 0.0051374159 0.2500000000 0.1525146497 7.0178554295 1.7940621215 6.1799064485 0.4913688342 0.2500000000 0.1376620102 -0.0007013166 5.3821863644 4.1988327337 0.0003411557 0.7500000000 0.0934041689 7.1641304421 5.3821863644 3.5966863555 0.5013585325 0.7500000000 0.0802014942 3.3871469186 5.3821863644 1.3000171597 0.2370013223 0.7500000000 0.0290101182 10.9247074759 5.3821863644 1.2864609418 0.7641402288 0.7500000000 0.0289107938 9.9161398381 1.7940621215 32.8967616804 0.6965435167 0.2500000000 0.7320635577 5.7987046443 1.7940621215 34.3176491230 0.4087222565 0.2500000000 0.7635611159 10.4114834728 5.3821863644 35.6418136754 0.7314405317 0.7500000000 0.7931412839 3.7229281370 5.3821863644 35.8137834637 0.2636916247 0.7500000000 0.7967873409 -0.1240844150 5.3821863644 38.0974696738 -0.0051374159 0.7500000000 0.8474853503 7.2214008280 5.3821863644 38.7562862383 0.5086311658 0.7500000000 0.8623379898 -0.0590336975 1.7940621215 40.7546063534 -0.0003411557 0.2500000000 0.9065958311 7.0751258154 1.7940621215 41.3395063312 0.4986414675 0.2500000000 0.9197985058 10.8521093390 1.7940621215 43.6361755271 0.7629986777 0.2500000000 0.9709898818 3.3145487817 1.7940621215 43.6497317450 0.2358597712 0.2500000000 0.9710892062 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4394 0.0000 0.0002 14.2990 -0.0000 -0.0597 0.0000 0.8756 0.0000 -0.0000 7.1762 0.0000 0.0006 -0.0000 0.1398 -0.0172 -0.0000 44.9534 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.29900 a2= 7.17625 a3= 44.95348 a.u. a = 90.00000 b = 90.14524 g = 90.00000 deg. axis angle 19.53696 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4394 0.0000 0.0002 14.2990 -0.0000 -0.0597 0.0000 0.8756 0.0000 -0.0000 7.1762 0.0000 0.0006 -0.0000 0.1398 -0.0172 -0.0000 44.9534 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.323116419 5.382186364 12.039431006 0.000000000 2 8.440551613 5.382186364 10.618543564 0.000000000 3 3.827772785 1.794062121 9.294379011 0.000000000 4 10.516328121 1.794062121 9.122409223 0.000000000 5 0.064349401 1.794062121 6.855969413 0.000000000 6 7.017855430 1.794062121 6.179906448 0.000000000 7 -0.000701317 5.382186364 4.198832734 0.000000000 8 7.164130442 5.382186364 3.596686356 0.000000000 9 3.387146919 5.382186364 1.300017160 0.000000000 10 10.924707476 5.382186364 1.286460942 0.000000000 11 9.916139838 1.794062121 32.896761680 0.000000000 12 5.798704644 1.794062121 34.317649123 0.000000000 13 10.411483473 5.382186364 35.641813675 0.000000000 14 3.722928137 5.382186364 35.813783464 0.000000000 15 -0.124084415 5.382186364 38.097469674 0.000000000 16 7.221400828 5.382186364 38.756286238 0.000000000 17 -0.059033697 1.794062121 40.754606353 0.000000000 18 7.075125815 1.794062121 41.339506331 0.000000000 19 10.852109339 1.794062121 43.636175527 0.000000000 20 3.314548782 1.794062121 43.649731745 0.000000000 === Symmetrized internal coordinates === 1 0.303456483 0.750000000 0.267936442 2 0.591277743 0.750000000 0.236438884 3 0.268559468 0.250000000 0.206858716 4 0.736308375 0.250000000 0.203212659 5 0.005137416 0.250000000 0.152514650 6 0.491368834 0.250000000 0.137662010 7 0.000341156 0.750000000 0.093404169 8 0.501358532 0.750000000 0.080201494 9 0.237001322 0.750000000 0.029010118 10 0.764140229 0.750000000 0.028910794 11 0.696543517 0.250000000 0.732063558 12 0.408722257 0.250000000 0.763561116 13 0.731440532 0.750000000 0.793141284 14 0.263691625 0.750000000 0.796787341 15 -0.005137416 0.750000000 0.847485350 16 0.508631166 0.750000000 0.862337990 17 -0.000341156 0.250000000 0.906595831 18 0.498641468 0.250000000 0.919798506 19 0.762998678 0.250000000 0.970989882 20 0.235859771 0.250000000 0.971089206 === Lattice parameters === a ,b ,c = 14.29900167 7.17624849 44.95347878 Bohr alpha,beta,gamma = 90.00000000 90.14524167 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 3.5881 0.0000 1.0000 0.0000 0.5000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 3.5881 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 58 KNXP,KNYP,KNZP = 19 10 58 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 58 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5001 39857 39857 !pwBS kgp_reduced = 39857 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 39857 !kgp = 39857 !kgp_reduced = 39857 !|| ista_kngp, iend_kngp = 1, 1993, mp_kngp = 1993, kngp = 39857 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 775 n_rGpv = 19 10 58 mmdim = 38 20 116 !pwBS: g_list size = 38 20 116 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 202326080 223722880 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 226267520 226221568 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1098 -0.3283 0.0697 -0.2500 -0.3750 0.5000 0.5000 2 -0.1098 -0.1094 0.0697 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5009 5009 6193 !# JJT(=sum(iba)) = 9960 MEAN GRV = 3.99982864 !# pwbs kg_gamma = 0 ! iba( 1) = 4951, nbase( 4951, 1) = 6193 ! iba( 2) = 5009, nbase( 5009, 2) = 5677 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 1993, mp_kgpm = 1993, kgpm = 39857 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4951 <> !|| ik = 2 iba( 2) = 5009 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002069877685 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2069877685D-02 alf = 2.166667 aamin = 13.000000 ! kg = 39857 newldg = 13265 Ewald sum = 0.189354435984D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.84400 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 11 betar_dot_Psi 0.04300 12 3 4 15 m_ES_Vnonlocal_W 0.04200 8 4 5 13 m_ES_WF_in_Rspace(1) 0.04000 42 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01500 1 7 8 16 evolve_WFs_in_subspace 0.01300 2 8 9 4 m_PP_local_part 0.01300 1 9 10 12 energy_eigen_values 0.01200 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00500 4 12 13 23 m_CD_hardpart 0.00100 1 13 14 28 m_Force_term_Elocal_and_Epc 0.00100 1 14 15 30 m_CD_wd_chgq 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 9540 253 1 1 ---- TOTAL ENERGY FOR 9540 -TH ITER= -49.902091873972 edel = 0.287029D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.184906326548 HA= 204.307065707189 XC= -22.052720028602 LO= -490.410928217134 NL= 17.715148353598 EW= 189.354435984429 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 595, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 9540) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.57 6 1 2 17 decide_correction_vector 0.05700 22.18 6 2 3 15 m_ES_Vnonlocal_W 0.04100 15.95 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04000 15.56 54 4 5 20 prepare_Hloc_phi 0.03800 14.79 6 5 6 11 betar_dot_Psi 0.03000 11.67 10 6 7 8 m_XC_cal_potential 0.02400 9.34 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.06 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00900 3.50 6 9 10 22 m_CD_softpart 0.00700 2.72 1 10 Total cputime of ( 9540 )-th iteration 0.25700 / 2070.491 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9541 253 1 2 ---- TOTAL ENERGY FOR 9541 -TH ITER= -76.058524070586 edel = -0.261564D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.748423592806 HA= 283.604797865859 XC= -24.248405808916 LO= -578.271396146368 NL= 20.753629592819 EW= 189.354435984429 PC= 0.000000000000 EN= -0.000009151215 PHYSICALLY CORRECT ENERGY = -76.058519494979 ### Warning(4202): Number of <> = 94, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9542 253 1 3 ---- TOTAL ENERGY FOR 9542 -TH ITER= -77.748641869095 edel = -0.169012D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.672165549479 HA= 282.177339079702 XC= -24.379357053792 LO= -576.206409100740 NL= 19.633183671826 EW= 189.354435984429 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9543 253 1 4 ---- TOTAL ENERGY FOR 9543 -TH ITER= -78.177325658751 edel = -0.428684D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.209798882857 HA= 279.552486861702 XC= -24.273700081379 LO= -572.919852076386 NL= 18.899504770026 EW= 189.354435984429 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9544 253 1 5 ---- TOTAL ENERGY FOR 9544 -TH ITER= -78.431934990826 edel = -0.254609D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.329201681131 HA= 275.353335583063 XC= -23.959952758877 LO= -567.148283752087 NL= 17.639328271516 EW= 189.354435984429 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9545 253 1 6 ---- TOTAL ENERGY FOR 9545 -TH ITER= -78.463749392730 edel = -0.318144D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.337755215597 HA= 274.680039929464 XC= -23.961277757196 LO= -566.482885126734 NL= 17.608182361709 EW= 189.354435984429 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9546 253 1 7 ---- TOTAL ENERGY FOR 9546 -TH ITER= -78.525742121944 edel = -0.619927D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.304895040858 HA= 272.410950247004 XC= -23.950767608456 LO= -564.132868938256 NL= 17.487613152477 EW= 189.354435984429 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9547 253 1 8 ---- TOTAL ENERGY FOR 9547 -TH ITER= -78.540322540388 edel = -0.145804D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.269738564821 HA= 271.753812346827 XC= -23.937644950775 LO= -563.434894322540 NL= 17.454229836850 EW= 189.354435984429 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 9547) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06700 24.72 6 1 2 17 decide_correction_vector 0.06000 22.14 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04600 16.97 54 3 4 15 m_ES_Vnonlocal_W 0.04000 14.76 8 4 5 20 prepare_Hloc_phi 0.03900 14.39 6 5 6 11 betar_dot_Psi 0.03000 11.07 10 6 7 8 m_XC_cal_potential 0.02400 8.86 2 7 8 16 evolve_WFs_in_subspace 0.01300 4.80 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.06 6 9 10 22 m_CD_softpart 0.00700 2.58 1 10 Total cputime of ( 9547 )-th iteration 0.27100 / 2072.313 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9548 253 1 9 ---- TOTAL ENERGY FOR 9548 -TH ITER= -78.572701900380 edel = -0.323794D-01 : SOLVER = SUBMAT + RMM3 KI= 30.187703066328 HA= 269.795338919251 XC= -23.905369334984 LO= -561.433907367962 NL= 17.429096832559 EW= 189.354435984429 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 948, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 9548) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03900 24.53 8 1 2 11 betar_dot_Psi 0.03100 19.50 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 16.98 36 3 4 8 m_XC_cal_potential 0.02300 14.47 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.18 2 5 6 22 m_CD_softpart 0.00700 4.40 1 6 7 12 energy_eigen_values 0.00500 3.14 2 7 8 10 modified_gram_schmidt 0.00300 1.89 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 9548 )-th iteration 0.15900 / 2072.472 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9549 253 1 10 ---- TOTAL ENERGY FOR 9549 -TH ITER= -78.586889096909 edel = -0.141872D-01 : SOLVER = SUBMAT + RMM3 KI= 30.141164407831 HA= 268.437609037983 XC= -23.888338514646 LO= -560.038944666594 NL= 17.407184654088 EW= 189.354435984429 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1060, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9550 253 1 11 ---- TOTAL ENERGY FOR 9550 -TH ITER= -78.595818513909 edel = -0.892942D-02 : SOLVER = SUBMAT + RMM3 KI= 30.130350380492 HA= 267.672887712104 XC= -23.884613434268 LO= -559.269505541031 NL= 17.400626384365 EW= 189.354435984429 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3802, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9551 253 1 12 ---- TOTAL ENERGY FOR 9551 -TH ITER= -78.600034603914 edel = -0.421609D-02 : SOLVER = SUBMAT + RMM3 KI= 30.107997389556 HA= 266.180260791625 XC= -23.875677641325 LO= -557.762544863128 NL= 17.395493734929 EW= 189.354435984429 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3583, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9552 253 1 13 ---- TOTAL ENERGY FOR 9552 -TH ITER= -78.603887373930 edel = -0.385277D-02 : SOLVER = SUBMAT + RMM3 KI= 30.080219803974 HA= 265.516203121815 XC= -23.863502784436 LO= -557.083469252175 NL= 17.392225752463 EW= 189.354435984429 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3591, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9553 253 1 14 ---- TOTAL ENERGY FOR 9553 -TH ITER= -78.603892984221 edel = -0.561029D-05 : SOLVER = SUBMAT + RMM3 KI= 30.060790143140 HA= 265.168195095672 XC= -23.854776187242 LO= -556.715695828463 NL= 17.383157808243 EW= 189.354435984429 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1949, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9554 253 1 15 ---- TOTAL ENERGY FOR 9554 -TH ITER= -78.604552806617 edel = -0.659822D-03 : SOLVER = SUBMAT + RMM3 KI= 30.062319588393 HA= 265.577608481968 XC= -23.857139405265 LO= -557.117376380133 NL= 17.375598923991 EW= 189.354435984429 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1380, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9555 253 1 16 ---- TOTAL ENERGY FOR 9555 -TH ITER= -78.604563227994 edel = -0.104214D-04 : SOLVER = SUBMAT + RMM3 KI= 30.057031856936 HA= 265.620967148874 XC= -23.855056655131 LO= -557.154446728847 NL= 17.372505165744 EW= 189.354435984429 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9556 253 1 17 ---- TOTAL ENERGY FOR 9556 -TH ITER= -78.604815834640 edel = -0.252607D-03 : SOLVER = SUBMAT + RMM3 KI= 30.053878342926 HA= 265.566220894481 XC= -23.854070405391 LO= -557.099206385430 NL= 17.373925734344 EW= 189.354435984429 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9557 253 1 18 ---- TOTAL ENERGY FOR 9557 -TH ITER= -78.604896432478 edel = -0.805978D-04 : SOLVER = SUBMAT + RMM3 KI= 30.048592581148 HA= 265.425572073668 XC= -23.851972334007 LO= -556.953955741560 NL= 17.372431003842 EW= 189.354435984429 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9558 253 1 19 ---- TOTAL ENERGY FOR 9558 -TH ITER= -78.604913036328 edel = -0.166039D-04 : SOLVER = SUBMAT + RMM3 KI= 30.048482163604 HA= 265.407424052336 XC= -23.851866850228 LO= -556.936144173163 NL= 17.372755786693 EW= 189.354435984429 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9559 253 1 20 ---- TOTAL ENERGY FOR 9559 -TH ITER= -78.604924913857 edel = -0.118775D-04 : SOLVER = SUBMAT + RMM3 KI= 30.046490634862 HA= 265.316110971203 XC= -23.851028872777 LO= -556.842969922299 NL= 17.372036290726 EW= 189.354435984429 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9560 253 1 21 ---- TOTAL ENERGY FOR 9560 -TH ITER= -78.604927849380 edel = -0.293552D-05 : SOLVER = SUBMAT + RMM3 KI= 30.047208611018 HA= 265.317551245037 XC= -23.851353168490 LO= -556.845341002856 NL= 17.372570481482 EW= 189.354435984429 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9561 253 1 22 ---- TOTAL ENERGY FOR 9561 -TH ITER= -78.604929033770 edel = -0.118439D-05 : SOLVER = SUBMAT + RMM3 KI= 30.047549366973 HA= 265.321018353990 XC= -23.851464537048 LO= -556.849183513105 NL= 17.372715310991 EW= 189.354435984429 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9562 253 1 23 ---- TOTAL ENERGY FOR 9562 -TH ITER= -78.604929517154 edel = -0.483385D-06 : SOLVER = SUBMAT + RMM3 KI= 30.047616104809 HA= 265.326758315747 XC= -23.851490339019 LO= -556.854994687923 NL= 17.372745104803 EW= 189.354435984429 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9563 253 1 24 ---- TOTAL ENERGY FOR 9563 -TH ITER= -78.604929780030 edel = -0.262876D-06 : SOLVER = SUBMAT + RMM3 KI= 30.047506282842 HA= 265.336417449467 XC= -23.851447940740 LO= -556.864492304707 NL= 17.372650748680 EW= 189.354435984429 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9564 253 1 25 ---- TOTAL ENERGY FOR 9564 -TH ITER= -78.604929887792 edel = -0.107762D-06 : SOLVER = SUBMAT + RMM3 KI= 30.047371041721 HA= 265.330810851335 XC= -23.851395929585 LO= -556.858751904270 NL= 17.372600068578 EW= 189.354435984429 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9565 253 1 26 ---- TOTAL ENERGY FOR 9565 -TH ITER= -78.604929934250 edel = -0.464580D-07 : SOLVER = SUBMAT + RMM3 KI= 30.047372265332 HA= 265.332983049073 XC= -23.851397047720 LO= -556.860917916616 NL= 17.372593731253 EW= 189.354435984429 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9566 253 1 27 ---- TOTAL ENERGY FOR 9566 -TH ITER= -78.604929958392 edel = -0.241421D-07 : SOLVER = SUBMAT + RMM3 KI= 30.047407209109 HA= 265.333951767890 XC= -23.851410486736 LO= -556.861935304772 NL= 17.372620871688 EW= 189.354435984429 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9567 253 1 28 ---- TOTAL ENERGY FOR 9567 -TH ITER= -78.604929979159 edel = -0.207662D-07 : SOLVER = SUBMAT + RMM3 KI= 30.047359552055 HA= 265.330547396901 XC= -23.851391444073 LO= -556.858485066030 NL= 17.372603597560 EW= 189.354435984429 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9568 253 1 29 ---- TOTAL ENERGY FOR 9568 -TH ITER= -78.604929989271 edel = -0.101128D-07 : SOLVER = SUBMAT + RMM3 KI= 30.047347424183 HA= 265.330794214999 XC= -23.851386567987 LO= -556.858719599014 NL= 17.372598554118 EW= 189.354435984429 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9569 253 1 30 ---- TOTAL ENERGY FOR 9569 -TH ITER= -78.604929986395 edel = 0.287665D-08 : SOLVER = SUBMAT + RMM3 KI= 30.047360016448 HA= 265.331209160981 XC= -23.851391760700 LO= -556.859147421997 NL= 17.372604034444 EW= 189.354435984429 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9570 253 1 31 ---- TOTAL ENERGY FOR 9570 -TH ITER= -78.604929987578 edel = -0.118348D-08 : SOLVER = SUBMAT + RMM3 KI= 30.047365465079 HA= 265.331349340059 XC= -23.851393644510 LO= -556.859292162117 NL= 17.372605029482 EW= 189.354435984429 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1183D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.992895510569D-03 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 9570 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.323116 5.382186 12.039431 -0.000061 0.000000 0.000991 0.000993 !forc 2 11 9.916140 1.794062 32.896762 0.000061 0.000000 -0.000991 0.000993 !forc 3 2 8.440552 5.382186 10.618544 0.000046 0.000000 0.000906 0.000907 !forc 4 12 5.798705 1.794062 34.317649 -0.000046 0.000000 -0.000906 0.000907 !forc 5 3 3.827773 1.794062 9.294379 -0.000017 0.000000 0.000831 0.000831 !forc 6 13 10.411483 5.382186 35.641814 0.000017 0.000000 -0.000831 0.000831 !forc 7 4 10.516328 1.794062 9.122409 -0.000025 0.000000 0.000780 0.000781 !forc 8 14 3.722928 5.382186 35.813783 0.000025 0.000000 -0.000780 0.000781 !forc 9 5 0.064349 1.794062 6.855969 -0.000015 0.000000 0.000537 0.000538 !forc 10 15 -0.124084 5.382186 38.097470 0.000015 0.000000 -0.000537 0.000538 STRESS TENSOR KI 0.0043037191 0.0000000000 0.0000093675 0.0000000000 0.0043383571 0.0000000000 0.0000093675 0.0000000000 0.0043857303 STRESS TENSOR G1 -0.0004278585 -0.0000000000 -0.0000045755 -0.0000000000 -0.0004261820 0.0000000000 -0.0000045755 0.0000000000 -0.0004380902 STRESS TENSOR G2 0.0003032225 0.0000000000 0.0000030331 0.0000000000 0.0003031423 -0.0000000000 0.0000030331 -0.0000000000 0.0003093813 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014594620 -0.0000000000 0.0000000000 -0.0000000000 -0.0014594620 0.0000000000 0.0000000000 0.0000000000 -0.0014594620 STRESS TENSOR XC -0.0015840980 -0.0000000000 -0.0000015424 -0.0000000000 -0.0015825017 0.0000000000 -0.0000015424 0.0000000000 -0.0015881710 STRESS TENSOR LO -0.1161648818 -0.0000000000 0.0009955634 -0.0000000000 -0.1182006683 0.0000000000 0.0009955634 0.0000000000 0.1117042384 STRESS TENSOR HA 0.0559611645 0.0000000000 -0.0003127444 0.0000000000 0.0568092647 -0.0000000000 -0.0003127444 -0.0000000000 -0.0552497330 STRESS TENSOR NL 0.0052809113 0.0000000000 -0.0000538447 0.0000000000 0.0052873131 0.0000000000 -0.0000538447 0.0000000000 0.0052499058 STRESS TENSOR EW 0.0521943579 0.0000000000 -0.0006371621 0.0000000000 0.0533583096 -0.0000000000 -0.0006371621 -0.0000000000 -0.0645029296 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000088269 0.0000000000 -0.0000003626 0.0000000000 0.0000100745 -0.0000000000 -0.0000003626 -0.0000000000 -0.0000009590 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000088269 0.0000000000 -0.0000003626 0.0000000000 0.0000100745 -0.0000000000 -0.0000003626 -0.0000000000 -0.0000009590 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.32311642 5.38218636 12.03943101 0.3034565 0.7500000 0.2679364 !ion 2 8.44055161 5.38218636 10.61854356 0.5912777 0.7500000 0.2364389 !ion 3 3.82777278 1.79406212 9.29437901 0.2685595 0.2500000 0.2068587 !ion 4 10.51632812 1.79406212 9.12240922 0.7363084 0.2500000 0.2032127 !ion 5 0.06434940 1.79406212 6.85596941 0.0051374 0.2500000 0.1525146 !ion 6 7.01785543 1.79406212 6.17990645 0.4913688 0.2500000 0.1376620 !ion 7 -0.00070132 5.38218636 4.19883273 0.0003412 0.7500000 0.0934042 !ion 8 7.16413044 5.38218636 3.59668636 0.5013585 0.7500000 0.0802015 !ion 9 3.38714692 5.38218636 1.30001716 0.2370013 0.7500000 0.0290101 !ion 10 10.92470748 5.38218636 1.28646094 0.7641402 0.7500000 0.0289108 !ion 11 9.91613984 1.79406212 32.89676168 0.6965435 0.2500000 0.7320636 !ion 12 5.79870464 1.79406212 34.31764912 0.4087223 0.2500000 0.7635611 !ion 13 10.41148347 5.38218636 35.64181368 0.7314405 0.7500000 0.7931413 !ion 14 3.72292814 5.38218636 35.81378346 0.2636916 0.7500000 0.7967873 !ion 15 -0.12408442 5.38218636 38.09746967 -0.0051374 0.7500000 0.8474854 !ion 16 7.22140083 5.38218636 38.75628624 0.5086312 0.7500000 0.8623380 !ion 17 -0.05903370 1.79406212 40.75460635 -0.0003412 0.2500000 0.9065958 !ion 18 7.07512582 1.79406212 41.33950633 0.4986415 0.2500000 0.9197985 !ion 19 10.85210934 1.79406212 43.63617553 0.7629987 0.2500000 0.9709899 !ion 20 3.31454878 1.79406212 43.64973174 0.2358598 0.2500000 0.9710892 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.06067665 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.010534 0.021775 0.028765 0.076076 0.087423 0.103803 ik = 2 0.034626 0.047771 0.054400 0.104386 0.105794 0.135450 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.04000 8 2 3 11 betar_dot_Psi 0.03100 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02800 36 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01300 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00500 2 8 9 25 m_CD_mix_pulay 0.00200 1 9 10 10 modified_gram_schmidt 0.00200 2 10 11 23 m_CD_hardpart 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303456 0.750000 0.267936 4.3231 5.3822 12.0394 1 1 1 !** 2 0.591278 0.750000 0.236439 8.4406 5.3822 10.6185 1 1 1 !** 3 0.268559 0.250000 0.206859 3.8278 1.7941 9.2944 1 1 1 !** 4 0.736308 0.250000 0.203213 10.5163 1.7941 9.1224 1 1 1 !** 5 0.005137 0.250000 0.152515 0.0643 1.7941 6.8560 1 1 1 !** 6 0.491369 0.250000 0.137662 7.0179 1.7941 6.1799 1 1 1 !** 7 0.000341 0.750000 0.093404 -0.0007 5.3822 4.1988 1 1 1 !** 8 0.501359 0.750000 0.080201 7.1641 5.3822 3.5967 1 1 1 !** 9 0.237001 0.750000 0.029010 3.3871 5.3822 1.3000 1 1 1 !** 10 0.764140 0.750000 0.028911 10.9247 5.3822 1.2865 1 1 1 !** 11 0.696544 0.250000 0.732064 9.9161 1.7941 32.8968 1 1 1 !** 12 0.408722 0.250000 0.763561 5.7987 1.7941 34.3176 1 1 1 !** 13 0.731441 0.750000 0.793141 10.4115 5.3822 35.6418 1 1 1 !** 14 0.263692 0.750000 0.796787 3.7229 5.3822 35.8138 1 1 1 !** 15 -0.005137 0.750000 0.847485 -0.1241 5.3822 38.0975 1 1 1 !** 16 0.508631 0.750000 0.862338 7.2214 5.3822 38.7563 1 1 1 !** 17 -0.000341 0.250000 0.906596 -0.0590 1.7941 40.7546 1 1 1 !** 18 0.498641 0.250000 0.919799 7.0751 1.7941 41.3395 1 1 1 !** 19 0.762999 0.250000 0.970990 10.8521 1.7941 43.6362 1 1 1 !** 20 0.235860 0.250000 0.971089 3.3145 1.7941 43.6497 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2989912716 -0.0000000000 -0.0172464004 b_vector -0.0000000000 7.1762484859 -0.0000000000 c_vector -0.0597350140 0.0000000000 44.9534390871 -- stress tensor obtained from iteration_unit_cell 253 -- -0.0000088269 0.0000000000 -0.0000003626 0.0000000000 0.0000100745 -0.0000000000 -0.0000003626 -0.0000000000 -0.0000009590 -- current cps and pos -- 4.3231164194 5.3821863644 12.0394310063 0.3034564833 0.7500000000 0.2679364423 8.4405516132 5.3821863644 10.6185435637 0.5912777435 0.7500000000 0.2364388841 3.8277727847 1.7940621215 9.2943790113 0.2685594683 0.2500000000 0.2068587161 10.5163281205 1.7940621215 9.1224092231 0.7363083753 0.2500000000 0.2032126591 0.0643494010 1.7940621215 6.8559694133 0.0051374159 0.2500000000 0.1525146497 7.0178554295 1.7940621215 6.1799064485 0.4913688342 0.2500000000 0.1376620102 -0.0007013166 5.3821863644 4.1988327337 0.0003411557 0.7500000000 0.0934041689 7.1641304421 5.3821863644 3.5966863555 0.5013585325 0.7500000000 0.0802014942 3.3871469186 5.3821863644 1.3000171597 0.2370013223 0.7500000000 0.0290101182 10.9247074759 5.3821863644 1.2864609418 0.7641402288 0.7500000000 0.0289107938 9.9161398381 1.7940621215 32.8967616804 0.6965435167 0.2500000000 0.7320635577 5.7987046443 1.7940621215 34.3176491230 0.4087222565 0.2500000000 0.7635611159 10.4114834728 5.3821863644 35.6418136754 0.7314405317 0.7500000000 0.7931412839 3.7229281370 5.3821863644 35.8137834637 0.2636916247 0.7500000000 0.7967873409 -0.1240844150 5.3821863644 38.0974696738 -0.0051374159 0.7500000000 0.8474853503 7.2214008280 5.3821863644 38.7562862383 0.5086311658 0.7500000000 0.8623379898 -0.0590336975 1.7940621215 40.7546063534 -0.0003411557 0.2500000000 0.9065958311 7.0751258154 1.7940621215 41.3395063312 0.4986414675 0.2500000000 0.9197985058 10.8521093390 1.7940621215 43.6361755271 0.7629986777 0.2500000000 0.9709898818 3.3145487817 1.7940621215 43.6497317450 0.2358597712 0.2500000000 0.9710892062 -- max. stress : 0.0000100745 -- -- force acting on the unit cell -- a_vector -0.0001262093 -0.0000000000 -0.0000051686 b_vector 0.0000000000 0.0000722969 0.0000000000 c_vector -0.0000157738 0.0000000000 -0.0000430882 !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0010777439 -0.0000000000 0.0000026689 b_vector 0.0000000000 0.0006594646 0.0000000000 c_vector 0.0000050694 0.0000000000 -0.0065186083 max: 0.0065186083 -- new lattice -- a_vector 14.2979135277 -0.0000000000 -0.0172437315 b_vector -0.0000000000 7.1769079505 -0.0000000000 c_vector -0.0597299447 0.0000000000 44.9469204788 -- new cps and pos -- 4.3227907293 5.3826809628 12.0376852435 0.3034564833 0.7500000000 0.2679364423 8.4399155658 5.3826809628 10.6170038893 0.5912777435 0.7500000000 0.2364388841 3.8274843950 1.7942269876 9.2930312971 0.2685594683 0.2500000000 0.2068587161 10.5155355989 1.7942269876 9.1210865244 0.7363083753 0.2500000000 0.2032126591 0.0643446373 1.7942269876 6.8549752438 0.0051374159 0.2500000000 0.1525146497 7.0173265576 1.7942269876 6.1790103952 0.4913688342 0.2500000000 0.1376620102 -0.0007012108 5.3826809628 4.1982238695 0.0003411557 0.7500000000 0.0934041689 7.1635905126 5.3826809628 3.5961648915 0.5013585325 0.7500000000 0.0802014942 3.3868916389 5.3826809628 1.2998286866 0.2370013223 0.7500000000 0.0290101182 10.9238840750 5.3826809628 1.2862745231 0.7641402288 0.7500000000 0.0289107938 9.9153928537 1.7942269876 32.8919915038 0.6965435167 0.2500000000 0.7320635577 5.7982680172 1.7942269876 34.3126728580 0.4087222565 0.2500000000 0.7635611159 10.4106991880 5.3826809628 35.6366454502 0.7314405317 0.7500000000 0.7931412839 3.7226479842 5.3826809628 35.8085902229 0.2636916247 0.7500000000 0.7967873409 -0.1240745820 5.3826809628 38.0919452350 -0.0051374159 0.7500000000 0.8474853503 7.2208570254 5.3826809628 38.7506663521 0.5086311658 0.7500000000 0.8623379898 -0.0590287339 1.7942269876 40.7486966093 -0.0003411557 0.2500000000 0.9065958311 7.0745930704 1.7942269876 41.3335118559 0.4986414675 0.2500000000 0.9197985058 10.8512919441 1.7942269876 43.6298480607 0.7629986777 0.2500000000 0.9709898818 3.3142995081 1.7942269876 43.6434022242 0.2358597712 0.2500000000 0.9710892062 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4394 0.0000 0.0002 14.2979 -0.0000 -0.0597 0.0000 0.8755 0.0000 -0.0000 7.1769 0.0000 0.0006 -0.0000 0.1398 -0.0172 -0.0000 44.9469 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.29792 a2= 7.17691 a3= 44.94696 a.u. a = 90.00000 b = 90.14524 g = 90.00000 deg. axis angle 19.53883 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4394 0.0000 0.0002 14.2979 -0.0000 -0.0597 0.0000 0.8755 0.0000 -0.0000 7.1769 0.0000 0.0006 -0.0000 0.1398 -0.0172 -0.0000 44.9469 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.322790729 5.382680963 12.037685243 0.000000000 2 8.439915566 5.382680963 10.617003889 0.000000000 3 3.827484395 1.794226988 9.293031297 0.000000000 4 10.515535599 1.794226988 9.121086524 0.000000000 5 0.064344637 1.794226988 6.854975244 0.000000000 6 7.017326558 1.794226988 6.179010395 0.000000000 7 -0.000701211 5.382680963 4.198223869 0.000000000 8 7.163590513 5.382680963 3.596164891 0.000000000 9 3.386891639 5.382680963 1.299828687 0.000000000 10 10.923884075 5.382680963 1.286274523 0.000000000 11 9.915392854 1.794226988 32.891991504 0.000000000 12 5.798268017 1.794226988 34.312672858 0.000000000 13 10.410699188 5.382680963 35.636645450 0.000000000 14 3.722647984 5.382680963 35.808590223 0.000000000 15 -0.124074582 5.382680963 38.091945235 0.000000000 16 7.220857025 5.382680963 38.750666352 0.000000000 17 -0.059028734 1.794226988 40.748696609 0.000000000 18 7.074593070 1.794226988 41.333511856 0.000000000 19 10.851291944 1.794226988 43.629848061 0.000000000 20 3.314299508 1.794226988 43.643402224 0.000000000 === Symmetrized internal coordinates === 1 0.303456483 0.750000000 0.267936442 2 0.591277743 0.750000000 0.236438884 3 0.268559468 0.250000000 0.206858716 4 0.736308375 0.250000000 0.203212659 5 0.005137416 0.250000000 0.152514650 6 0.491368834 0.250000000 0.137662010 7 0.000341156 0.750000000 0.093404169 8 0.501358532 0.750000000 0.080201494 9 0.237001322 0.750000000 0.029010118 10 0.764140229 0.750000000 0.028910794 11 0.696543517 0.250000000 0.732063558 12 0.408722257 0.250000000 0.763561116 13 0.731440532 0.750000000 0.793141284 14 0.263691625 0.750000000 0.796787341 15 -0.005137416 0.750000000 0.847485350 16 0.508631166 0.750000000 0.862337990 17 -0.000341156 0.250000000 0.906595831 18 0.498641468 0.250000000 0.919798506 19 0.762998678 0.250000000 0.970989882 20 0.235859771 0.250000000 0.971089206 === Lattice parameters === a ,b ,c = 14.29792393 7.17690795 44.94696017 Bohr alpha,beta,gamma = 90.00000000 90.14524076 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 3.5885 0.0000 1.0000 0.0000 0.5000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 3.5885 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 58 KNXP,KNYP,KNZP = 19 10 58 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 58 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5001 39857 39857 !pwBS kgp_reduced = 39857 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 39857 !kgp = 39857 !kgp_reduced = 39857 !|| ista_kngp, iend_kngp = 1, 1993, mp_kngp = 1993, kngp = 39857 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 775 n_rGpv = 19 10 58 mmdim = 38 20 116 !pwBS: g_list size = 38 20 116 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 226221696 217933632 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 202325824 226271808 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1098 -0.3283 0.0697 -0.2500 -0.3750 0.5000 0.5000 2 -0.1098 -0.1094 0.0697 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5009 5009 6189 !# JJT(=sum(iba)) = 9960 MEAN GRV = 3.99998931 !# pwbs kg_gamma = 0 ! iba( 1) = 4951, nbase( 4951, 1) = 6189 ! iba( 2) = 5009, nbase( 5009, 2) = 5677 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 1993, mp_kgpm = 1993, kgpm = 39857 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4951 <> !|| ik = 2 iba( 2) = 5009 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002070143686 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2070143686D-02 alf = 2.166667 aamin = 13.000000 ! kg = 39857 newldg = 13261 Ewald sum = 0.189306821105D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.83600 1 1 2 8 m_XC_cal_potential 0.08700 4 2 3 15 m_ES_Vnonlocal_W 0.04000 8 3 4 11 betar_dot_Psi 0.03700 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03200 42 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 4 m_PP_local_part 0.01400 1 8 9 16 evolve_WFs_in_subspace 0.01300 2 9 10 12 energy_eigen_values 0.01000 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00400 4 12 13 25 m_CD_mix_pulay 0.00200 1 13 14 23 m_CD_hardpart 0.00100 1 14 15 30 m_CD_wd_chgq 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 9571 254 1 1 ---- TOTAL ENERGY FOR 9571 -TH ITER= -49.616987878652 edel = 0.289879D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.078363135354 HA= 202.234132909891 XC= -22.018262385858 LO= -487.901218862006 NL= 17.683176219179 EW= 189.306821104788 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 925, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 9571) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06500 23.99 6 1 2 17 decide_correction_vector 0.05900 21.77 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 15.50 54 3 4 15 m_ES_Vnonlocal_W 0.04100 15.13 8 4 5 20 prepare_Hloc_phi 0.04000 14.76 6 5 6 11 betar_dot_Psi 0.03200 11.81 10 6 7 8 m_XC_cal_potential 0.02400 8.86 2 7 8 16 evolve_WFs_in_subspace 0.01200 4.43 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.43 6 9 10 22 m_CD_softpart 0.00800 2.95 1 10 Total cputime of ( 9571 )-th iteration 0.27100 / 2077.296 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9572 254 1 2 ---- TOTAL ENERGY FOR 9572 -TH ITER= -76.027579072780 edel = -0.264106D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.752028841825 HA= 283.760136091040 XC= -24.239674559685 LO= -578.329799817520 NL= 20.723490220595 EW= 189.306821104788 PC= 0.000000000000 EN= -0.000580953822 PHYSICALLY CORRECT ENERGY = -76.027288595869 ### Warning(4202): Number of <> = 198, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 9572) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05700 22.18 6 1 2 17 decide_correction_vector 0.05500 21.40 6 2 3 15 m_ES_Vnonlocal_W 0.04200 16.34 8 3 4 13 m_ES_WF_in_Rspace(1) 0.03800 14.79 54 4 5 20 prepare_Hloc_phi 0.03800 14.79 6 5 6 11 betar_dot_Psi 0.03100 12.06 10 6 7 8 m_XC_cal_potential 0.02400 9.34 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.06 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.72 6 9 10 22 m_CD_softpart 0.00700 2.72 1 10 Total cputime of ( 9572 )-th iteration 0.25700 / 2077.553 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9573 254 1 3 ---- TOTAL ENERGY FOR 9573 -TH ITER= -77.731391202289 edel = -0.170381D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.688091450229 HA= 282.155248034149 XC= -24.378062762269 LO= -576.136671879613 NL= 19.633182850428 EW= 189.306821104788 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9574 254 1 4 ---- TOTAL ENERGY FOR 9574 -TH ITER= -78.181651727323 edel = -0.450261D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.217550346802 HA= 279.273081900528 XC= -24.275152224757 LO= -572.607629528095 NL= 18.903676673411 EW= 189.306821104788 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9575 254 1 5 ---- TOTAL ENERGY FOR 9575 -TH ITER= -78.431855925187 edel = -0.250204D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.326528874209 HA= 275.285179796718 XC= -23.958982969547 LO= -567.026370235175 NL= 17.634967503820 EW= 189.306821104788 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9576 254 1 6 ---- TOTAL ENERGY FOR 9576 -TH ITER= -78.460597889895 edel = -0.287420D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.332213387421 HA= 274.712154619154 XC= -23.959393474345 LO= -566.455103233959 NL= 17.602709707047 EW= 189.306821104788 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9577 254 1 7 ---- TOTAL ENERGY FOR 9577 -TH ITER= -78.523842236045 edel = -0.632443D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.313288764831 HA= 272.438730152002 XC= -23.953745732173 LO= -564.121388855738 NL= 17.492452330246 EW= 189.306821104788 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9578 254 1 8 ---- TOTAL ENERGY FOR 9578 -TH ITER= -78.540603692350 edel = -0.167615D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.263198901588 HA= 271.694607757926 XC= -23.935269424112 LO= -563.315278202641 NL= 17.445316170101 EW= 189.306821104788 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 148, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9579 254 1 9 ---- TOTAL ENERGY FOR 9579 -TH ITER= -78.579261502027 edel = -0.386578D-01 : SOLVER = SUBMAT + RMM3 KI= 30.175718221190 HA= 269.214434128386 XC= -23.901435169579 LO= -560.792108199193 NL= 17.417308412382 EW= 189.306821104788 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1089, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 9579) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.32 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03100 19.62 36 2 3 11 betar_dot_Psi 0.03000 18.99 10 3 4 8 m_XC_cal_potential 0.02300 14.56 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.23 2 5 6 22 m_CD_softpart 0.00700 4.43 1 6 7 12 energy_eigen_values 0.00600 3.80 2 7 8 10 modified_gram_schmidt 0.00200 1.27 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 9579 )-th iteration 0.15800 / 2079.260 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9580 254 1 10 ---- TOTAL ENERGY FOR 9580 -TH ITER= -78.591171248076 edel = -0.119097D-01 : SOLVER = SUBMAT + RMM3 KI= 30.130487132334 HA= 267.883880783179 XC= -23.884961970840 LO= -559.426776740244 NL= 17.399378442708 EW= 189.306821104788 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 418, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9581 254 1 11 ---- TOTAL ENERGY FOR 9581 -TH ITER= -78.593240821382 edel = -0.206957D-02 : SOLVER = SUBMAT + RMM3 KI= 30.139878539349 HA= 267.975137389520 XC= -23.887982448257 LO= -559.534445024103 NL= 17.407349617323 EW= 189.306821104788 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2888, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9582 254 1 12 ---- TOTAL ENERGY FOR 9582 -TH ITER= -78.597107348629 edel = -0.386653D-02 : SOLVER = SUBMAT + RMM3 KI= 30.128742744804 HA= 267.057776591410 XC= -23.883075615301 LO= -558.613928263913 NL= 17.406556089583 EW= 189.306821104788 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3608, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9583 254 1 13 ---- TOTAL ENERGY FOR 9583 -TH ITER= -78.603698726470 edel = -0.659138D-02 : SOLVER = SUBMAT + RMM3 KI= 30.090523934728 HA= 265.731964993347 XC= -23.867742422704 LO= -557.262819373268 NL= 17.397553036639 EW= 189.306821104788 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4131, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9584 254 1 14 ---- TOTAL ENERGY FOR 9584 -TH ITER= -78.603800797556 edel = -0.102071D-03 : SOLVER = SUBMAT + RMM3 KI= 30.059977233486 HA= 264.889214157642 XC= -23.855072265592 LO= -556.386959533142 NL= 17.382218505263 EW= 189.306821104788 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2569, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9585 254 1 15 ---- TOTAL ENERGY FOR 9585 -TH ITER= -78.604757908056 edel = -0.957111D-03 : SOLVER = SUBMAT + RMM3 KI= 30.054245135233 HA= 265.264622645252 XC= -23.853600941683 LO= -556.749656448455 NL= 17.372810596809 EW= 189.306821104788 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2074, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9586 254 1 16 ---- TOTAL ENERGY FOR 9586 -TH ITER= -78.604844754500 edel = -0.868464D-04 : SOLVER = SUBMAT + RMM3 KI= 30.049894433545 HA= 265.318247966597 XC= -23.852096167838 LO= -556.798070166569 NL= 17.370358074978 EW= 189.306821104788 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9587 254 1 17 ---- TOTAL ENERGY FOR 9587 -TH ITER= -78.604851129384 edel = -0.637488D-05 : SOLVER = SUBMAT + RMM3 KI= 30.055484725557 HA= 265.488317965444 XC= -23.854784610378 LO= -556.975534844530 NL= 17.374844529735 EW= 189.306821104788 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9588 254 1 18 ---- TOTAL ENERGY FOR 9588 -TH ITER= -78.604886070882 edel = -0.349415D-04 : SOLVER = SUBMAT + RMM3 KI= 30.052444505662 HA= 265.430736592436 XC= -23.853538590660 LO= -556.914908923229 NL= 17.373559240121 EW= 189.306821104788 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9589 254 1 19 ---- TOTAL ENERGY FOR 9589 -TH ITER= -78.604919301813 edel = -0.332309D-04 : SOLVER = SUBMAT + RMM3 KI= 30.050950568859 HA= 265.383716287438 XC= -23.852861832213 LO= -556.867078027256 NL= 17.373532596572 EW= 189.306821104788 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9590 254 1 20 ---- TOTAL ENERGY FOR 9590 -TH ITER= -78.604936679443 edel = -0.173776D-04 : SOLVER = SUBMAT + RMM3 KI= 30.048631017954 HA= 265.294755461351 XC= -23.851897343928 LO= -556.775734989488 NL= 17.372488069880 EW= 189.306821104788 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9591 254 1 21 ---- TOTAL ENERGY FOR 9591 -TH ITER= -78.604938184601 edel = -0.150516D-05 : SOLVER = SUBMAT + RMM3 KI= 30.048624556384 HA= 265.274305083841 XC= -23.851911145972 LO= -556.755429618349 NL= 17.372651834708 EW= 189.306821104788 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9592 254 1 22 ---- TOTAL ENERGY FOR 9592 -TH ITER= -78.604938541119 edel = -0.356518D-06 : SOLVER = SUBMAT + RMM3 KI= 30.048672084408 HA= 265.270067882828 XC= -23.851908693140 LO= -556.751312568115 NL= 17.372721648113 EW= 189.306821104788 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9593 254 1 23 ---- TOTAL ENERGY FOR 9593 -TH ITER= -78.604938967635 edel = -0.426516D-06 : SOLVER = SUBMAT + RMM3 KI= 30.048774902024 HA= 265.273038060458 XC= -23.851954530020 LO= -556.754432087613 NL= 17.372813582730 EW= 189.306821104788 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9594 254 1 24 ---- TOTAL ENERGY FOR 9594 -TH ITER= -78.604939353341 edel = -0.385706D-06 : SOLVER = SUBMAT + RMM3 KI= 30.048885747886 HA= 265.279297864012 XC= -23.852000662168 LO= -556.760811754042 NL= 17.372868346183 EW= 189.306821104788 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9595 254 1 25 ---- TOTAL ENERGY FOR 9595 -TH ITER= -78.604939484238 edel = -0.130898D-06 : SOLVER = SUBMAT + RMM3 KI= 30.048883253306 HA= 265.281844045033 XC= -23.852000753958 LO= -556.763344356338 NL= 17.372857222930 EW= 189.306821104788 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9596 254 1 26 ---- TOTAL ENERGY FOR 9596 -TH ITER= -78.604939533959 edel = -0.497203D-07 : SOLVER = SUBMAT + RMM3 KI= 30.048933779215 HA= 265.288783996043 XC= -23.852019745855 LO= -556.770322048194 NL= 17.372863380044 EW= 189.306821104788 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9597 254 1 27 ---- TOTAL ENERGY FOR 9597 -TH ITER= -78.604939561038 edel = -0.270794D-07 : SOLVER = SUBMAT + RMM3 KI= 30.048933130457 HA= 265.288351272621 XC= -23.852019828133 LO= -556.769889893636 NL= 17.372864652865 EW= 189.306821104788 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 9597) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.32 8 1 2 11 betar_dot_Psi 0.03000 18.99 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 17.09 36 3 4 8 m_XC_cal_potential 0.02300 14.56 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.23 2 5 6 22 m_CD_softpart 0.00700 4.43 1 6 7 12 energy_eigen_values 0.00600 3.80 2 7 8 10 modified_gram_schmidt 0.00200 1.27 2 8 9 25 m_CD_mix_pulay 0.00100 0.63 1 9 Total cputime of ( 9597 )-th iteration 0.15800 / 2082.124 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9598 254 1 28 ---- TOTAL ENERGY FOR 9598 -TH ITER= -78.604939586807 edel = -0.257687D-07 : SOLVER = SUBMAT + RMM3 KI= 30.048886489327 HA= 265.286041232659 XC= -23.852002225085 LO= -556.767532272096 NL= 17.372846083599 EW= 189.306821104788 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 9598) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 22.73 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03000 17.05 36 2 3 11 betar_dot_Psi 0.03000 17.05 10 3 4 8 m_XC_cal_potential 0.02300 13.07 2 4 5 10 modified_gram_schmidt 0.01300 7.39 2 5 6 16 evolve_WFs_in_subspace 0.01300 7.39 2 6 7 22 m_CD_softpart 0.00800 4.55 1 7 8 12 energy_eigen_values 0.00600 3.41 2 8 9 25 m_CD_mix_pulay 0.00200 1.14 1 9 10 23 m_CD_hardpart 0.00100 0.57 1 10 Total cputime of ( 9598 )-th iteration 0.17600 / 2082.299 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9599 254 1 29 ---- TOTAL ENERGY FOR 9599 -TH ITER= -78.604939594947 edel = -0.814067D-08 : SOLVER = SUBMAT + RMM3 KI= 30.048875627279 HA= 265.285669686530 XC= -23.851997908841 LO= -556.767153536117 NL= 17.372845431413 EW= 189.306821104788 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 9599) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.79 8 1 2 11 betar_dot_Psi 0.03000 18.87 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02600 16.35 36 3 4 8 m_XC_cal_potential 0.02300 14.47 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.18 2 5 6 22 m_CD_softpart 0.00700 4.40 1 6 7 12 energy_eigen_values 0.00600 3.77 2 7 8 10 modified_gram_schmidt 0.00200 1.26 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 10 25 m_CD_mix_pulay 0.00100 0.63 1 10 Total cputime of ( 9599 )-th iteration 0.15900 / 2082.458 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9600 254 1 30 ---- TOTAL ENERGY FOR 9600 -TH ITER= -78.604939604913 edel = -0.996533D-08 : SOLVER = SUBMAT + RMM3 KI= 30.048871325921 HA= 265.285175622283 XC= -23.851996109247 LO= -556.766658534625 NL= 17.372846985968 EW= 189.306821104788 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9601 254 1 31 ---- TOTAL ENERGY FOR 9601 -TH ITER= -78.604939606530 edel = -0.161764D-08 : SOLVER = SUBMAT + RMM3 KI= 30.048865408636 HA= 265.284845269404 XC= -23.851993877218 LO= -556.766321165622 NL= 17.372843653482 EW= 189.306821104788 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1618D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 9601 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.322791 5.382681 12.037685 -0.000079 0.000000 0.001007 0.001010 !forc 2 11 9.915393 1.794227 32.891992 0.000079 0.000000 -0.001007 0.001010 !forc 3 2 8.439916 5.382681 10.617004 0.000073 0.000000 0.000914 0.000917 !forc 4 12 5.798268 1.794227 34.312673 -0.000073 0.000000 -0.000914 0.000917 !forc 5 3 3.827484 1.794227 9.293031 -0.000027 0.000000 0.000869 0.000869 !forc 6 13 10.410699 5.382681 35.636645 0.000027 0.000000 -0.000869 0.000869 !forc 7 4 10.515536 1.794227 9.121087 -0.000034 0.000000 0.000818 0.000819 !forc 8 14 3.722648 5.382681 35.808590 0.000034 0.000000 -0.000818 0.000819 !forc 9 5 0.064345 1.794227 6.854975 -0.000015 0.000000 0.000519 0.000519 !forc 10 15 -0.124075 5.382681 38.091945 0.000015 0.000000 -0.000519 0.000519 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 39857 newldg = 13261 Ewald sum = 0.189097533892D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 9601) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 19.32 8 1 2 8 m_XC_cal_potential 0.03600 17.39 3 2 3 11 betar_dot_Psi 0.03600 17.39 12 3 4 13 m_ES_WF_in_Rspace(1) 0.03400 16.43 42 4 5 26 m_Force_term_drv_of_flmt 0.01600 7.73 1 5 6 16 evolve_WFs_in_subspace 0.01300 6.28 2 6 7 12 energy_eigen_values 0.01100 5.31 4 7 8 22 m_CD_softpart 0.00700 3.38 1 8 9 10 modified_gram_schmidt 0.00400 1.93 4 9 10 25 m_CD_mix_pulay 0.00100 0.48 1 10 Total cputime of ( 9601 )-th iteration 0.20700 / 2082.824 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9602 254 2 1 ---- TOTAL ENERGY FOR 9602 -TH ITER= -78.604967306753 edel = -0.277002D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.045200246052 HA= 265.076553147734 XC= -23.850478764992 LO= -556.345420015915 NL= 17.371644187952 EW= 189.097533892415 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 9602) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.48 6 1 2 17 decide_correction_vector 0.05500 21.32 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04500 17.44 54 3 4 15 m_ES_Vnonlocal_W 0.04000 15.50 8 4 5 20 prepare_Hloc_phi 0.04000 15.50 6 5 6 11 betar_dot_Psi 0.03000 11.63 10 6 7 8 m_XC_cal_potential 0.02300 8.91 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.43 2 8 9 22 m_CD_softpart 0.00800 3.10 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.71 6 10 Total cputime of ( 9602 )-th iteration 0.25800 / 2083.082 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9603 254 2 2 ---- TOTAL ENERGY FOR 9603 -TH ITER= -78.604967356276 edel = -0.495226D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.045099793377 HA= 265.067381566510 XC= -23.850446556775 LO= -556.336322918803 NL= 17.371786867000 EW= 189.097533892415 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9604 254 2 3 ---- TOTAL ENERGY FOR 9604 -TH ITER= -78.604967471736 edel = -0.115461D-06 : SOLVER = SUBMAT + RMM3 KI= 30.045167874231 HA= 265.069683936853 XC= -23.850474941824 LO= -556.338714969785 NL= 17.371836736374 EW= 189.097533892415 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 8 Subroutines ( 9604) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03800 24.05 8 1 2 11 betar_dot_Psi 0.03200 20.25 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 17.09 36 3 4 8 m_XC_cal_potential 0.02400 15.19 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.23 2 5 6 22 m_CD_softpart 0.00700 4.43 1 6 7 12 energy_eigen_values 0.00400 2.53 2 7 8 10 modified_gram_schmidt 0.00300 1.90 2 8 Total cputime of ( 9604 )-th iteration 0.15800 / 2083.497 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9605 254 2 4 ---- TOTAL ENERGY FOR 9605 -TH ITER= -78.604967546382 edel = -0.746454D-07 : SOLVER = SUBMAT + RMM3 KI= 30.045225828068 HA= 265.072566965776 XC= -23.850495506653 LO= -556.341661718326 NL= 17.371862992339 EW= 189.097533892415 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9606 254 2 5 ---- TOTAL ENERGY FOR 9606 -TH ITER= -78.604967611177 edel = -0.647954D-07 : SOLVER = SUBMAT + RMM3 KI= 30.045314851621 HA= 265.077981461750 XC= -23.850528500502 LO= -556.347191877561 NL= 17.371922561100 EW= 189.097533892415 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9607 254 2 6 ---- TOTAL ENERGY FOR 9607 -TH ITER= -78.604967613741 edel = -0.256364D-08 : SOLVER = SUBMAT + RMM3 KI= 30.045313954895 HA= 265.077917088833 XC= -23.850527361576 LO= -556.347129417048 NL= 17.371924228740 EW= 189.097533892415 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9608 254 2 7 ---- TOTAL ENERGY FOR 9608 -TH ITER= -78.604967614152 edel = -0.411703D-09 : SOLVER = SUBMAT + RMM3 KI= 30.045318458980 HA= 265.078104409753 XC= -23.850528487208 LO= -556.347326715138 NL= 17.371930827045 EW= 189.097533892415 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.4117D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.960235057659D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 9608 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.322514 5.382681 12.041210 -0.000041 0.000000 0.000959 0.000960 !forc 2 11 9.915669 1.794227 32.888467 0.000041 0.000000 -0.000959 0.000960 !forc 3 2 8.440172 5.382681 10.620202 0.000011 0.000000 0.000901 0.000901 !forc 4 12 5.798011 1.794227 34.309475 -0.000011 0.000000 -0.000901 0.000901 !forc 5 3 3.827389 1.794227 9.296072 -0.000004 0.000000 0.000790 0.000790 !forc 6 13 10.410794 5.382681 35.633605 0.000004 0.000000 -0.000790 0.000790 !forc 7 4 10.515416 1.794227 9.123950 -0.000018 0.000000 0.000734 0.000735 !forc 8 14 3.722768 5.382681 35.805727 0.000018 0.000000 -0.000734 0.000735 !forc 9 5 0.064294 1.794227 6.856792 -0.000014 0.000000 0.000556 0.000556 !forc 10 15 -0.124024 5.382681 38.090128 0.000014 0.000000 -0.000556 0.000556 STRESS TENSOR KI 0.0043043591 -0.0000000000 0.0000093605 -0.0000000000 0.0043384179 0.0000000000 0.0000093605 0.0000000000 0.0043858160 STRESS TENSOR G1 -0.0004279383 0.0000000000 -0.0000045786 0.0000000000 -0.0004262556 0.0000000000 -0.0000045786 0.0000000000 -0.0004381538 STRESS TENSOR G2 0.0003032760 -0.0000000000 0.0000030353 -0.0000000000 0.0003031912 -0.0000000000 0.0000030353 -0.0000000000 0.0003094232 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014595829 0.0000000000 -0.0000000000 0.0000000000 -0.0014595829 0.0000000000 0.0000000000 0.0000000000 -0.0014595829 STRESS TENSOR XC -0.0015842452 0.0000000000 -0.0000015433 0.0000000000 -0.0015826473 0.0000000000 -0.0000015433 0.0000000000 -0.0015883136 STRESS TENSOR LO -0.1160686148 0.0000000000 0.0009953377 0.0000000000 -0.1181042496 0.0000000000 0.0009953377 0.0000000000 0.1116070272 STRESS TENSOR HA 0.0559138168 -0.0000000000 -0.0003126286 -0.0000000000 0.0567614324 -0.0000000000 -0.0003126286 -0.0000000000 -0.0552022110 STRESS TENSOR NL 0.0052812594 -0.0000000000 -0.0000537906 -0.0000000000 0.0052878632 0.0000000000 -0.0000537906 0.0000000000 0.0052504465 STRESS TENSOR EW 0.0521445265 -0.0000000000 -0.0006370710 -0.0000000000 0.0533089369 -0.0000000000 -0.0006370710 -0.0000000000 -0.0644541506 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000088982 -0.0000000000 -0.0000003354 -0.0000000000 0.0000097534 0.0000000000 -0.0000003354 0.0000000000 -0.0000013855 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000088982 -0.0000000000 -0.0000003354 -0.0000000000 0.0000097534 0.0000000000 -0.0000003354 0.0000000000 -0.0000013855 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.32251410 5.38268096 12.04121018 0.3034375 0.7500000 0.2680149 !ion 2 8.44017229 5.38268096 10.62020205 0.5912960 0.7500000 0.2365100 !ion 3 3.82738929 1.79422699 9.29607203 0.2685531 0.2500000 0.2069264 !ion 4 10.51541603 1.79422699 9.12394951 0.7363003 0.2500000 0.2032764 !ion 5 0.06429371 1.79422699 6.85679225 0.0051340 0.2500000 0.1525551 !ion 6 7.01725911 1.79422699 6.18061279 0.4913643 0.2500000 0.1376977 !ion 7 -0.00067597 5.38268096 4.19972637 0.0003431 0.7500000 0.0934376 !ion 8 7.16352034 5.38268096 3.59747315 0.5013537 0.7500000 0.0802306 !ion 9 3.38674989 5.38268096 1.29993735 0.2369914 0.7500000 0.0290125 !ion 10 10.92396433 5.38268096 1.28643811 0.7641459 0.7500000 0.0289144 !ion 11 9.91566949 1.79422699 32.88846657 0.6965625 0.2500000 0.7319851 !ion 12 5.79801129 1.79422699 34.30947470 0.4087040 0.2500000 0.7634900 !ion 13 10.41079430 5.38268096 35.63360472 0.7314469 0.7500000 0.7930736 !ion 14 3.72276755 5.38268096 35.80572723 0.2636997 0.7500000 0.7967236 !ion 15 -0.12402365 5.38268096 38.09012823 -0.0051340 0.7500000 0.8474449 !ion 16 7.22092447 5.38268096 38.74906395 0.5086357 0.7500000 0.8623023 !ion 17 -0.05905398 1.79422699 40.74719411 -0.0003431 0.2500000 0.9065624 !ion 18 7.07466324 1.79422699 41.33220360 0.4986463 0.2500000 0.9197694 !ion 19 10.85143370 1.79422699 43.62973940 0.7630086 0.2500000 0.9709875 !ion 20 3.31421925 1.79422699 43.64323864 0.2358541 0.2500000 0.9710856 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.06117769 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.010591 0.021808 0.028793 0.076109 0.087450 0.103834 ik = 2 0.034665 0.047795 0.054425 0.104398 0.105811 0.135334 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.04000 8 2 3 11 betar_dot_Psi 0.03000 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02900 36 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01400 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00600 2 8 9 10 modified_gram_schmidt 0.00200 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 30 m_CD_wd_chgq 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303437 0.750000 0.268015 4.3225 5.3827 12.0412 1 1 1 !** 2 0.591296 0.750000 0.236510 8.4402 5.3827 10.6202 1 1 1 !** 3 0.268553 0.250000 0.206926 3.8274 1.7942 9.2961 1 1 1 !** 4 0.736300 0.250000 0.203276 10.5154 1.7942 9.1239 1 1 1 !** 5 0.005134 0.250000 0.152555 0.0643 1.7942 6.8568 1 1 1 !** 6 0.491364 0.250000 0.137698 7.0173 1.7942 6.1806 1 1 1 !** 7 0.000343 0.750000 0.093438 -0.0007 5.3827 4.1997 1 1 1 !** 8 0.501354 0.750000 0.080231 7.1635 5.3827 3.5975 1 1 1 !** 9 0.236991 0.750000 0.029013 3.3867 5.3827 1.2999 1 1 1 !** 10 0.764146 0.750000 0.028914 10.9240 5.3827 1.2864 1 1 1 !** 11 0.696563 0.250000 0.731985 9.9157 1.7942 32.8885 1 1 1 !** 12 0.408704 0.250000 0.763490 5.7980 1.7942 34.3095 1 1 1 !** 13 0.731447 0.750000 0.793074 10.4108 5.3827 35.6336 1 1 1 !** 14 0.263700 0.750000 0.796724 3.7228 5.3827 35.8057 1 1 1 !** 15 -0.005134 0.750000 0.847445 -0.1240 5.3827 38.0901 1 1 1 !** 16 0.508636 0.750000 0.862302 7.2209 5.3827 38.7491 1 1 1 !** 17 -0.000343 0.250000 0.906562 -0.0591 1.7942 40.7472 1 1 1 !** 18 0.498646 0.250000 0.919769 7.0747 1.7942 41.3322 1 1 1 !** 19 0.763009 0.250000 0.970987 10.8514 1.7942 43.6297 1 1 1 !** 20 0.235854 0.250000 0.971086 3.3142 1.7942 43.6432 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2979135277 -0.0000000000 -0.0172437315 b_vector -0.0000000000 7.1769079505 -0.0000000000 c_vector -0.0597299447 0.0000000000 44.9469204788 -- stress tensor obtained from iteration_unit_cell 254 -- -0.0000088982 -0.0000000000 -0.0000003354 -0.0000000000 0.0000097534 0.0000000000 -0.0000003354 0.0000000000 -0.0000013855 -- current cps and pos -- 4.3225140962 5.3826809628 12.0412101757 0.3034374631 0.7500000000 0.2680148593 8.4401722894 5.3826809628 10.6202020515 0.5912959961 0.7500000000 0.2365100454 3.8273892865 1.7942269876 9.2960720264 0.2685530990 0.2500000000 0.2069263653 10.5154160322 1.7942269876 9.1239495142 0.7363002789 0.2500000000 0.2032763531 0.0642937084 1.7942269876 6.8567922491 0.0051340228 0.2500000000 0.1525550740 7.0172591094 1.7942269876 6.1806127930 0.4913642658 0.2500000000 0.1376976594 -0.0006759687 5.3826809628 4.1997263687 0.0003430608 0.7500000000 0.0934375979 7.1635203440 5.3826809628 3.5974731468 0.5013537464 0.7500000000 0.0802305991 3.3867498867 5.3826809628 1.2999373469 0.2369914182 0.7500000000 0.0290125319 10.9239643300 5.3826809628 1.2864381077 0.7641458571 0.7500000000 0.0289144355 9.9156694869 1.7942269876 32.8884665716 0.6965625369 0.2500000000 0.7319851407 5.7980112936 1.7942269876 34.3094746958 0.4087040039 0.2500000000 0.7634899546 10.4107942966 5.3826809628 35.6336047209 0.7314469010 0.7500000000 0.7930736347 3.7227675508 5.3826809628 35.8057272331 0.2636997211 0.7500000000 0.7967236469 -0.1240236531 5.3826809628 38.0901282297 -0.0051340228 0.7500000000 0.8474449260 7.2209244737 5.3826809628 38.7490639544 0.5086357342 0.7500000000 0.8623023406 -0.0590539760 1.7942269876 40.7471941101 -0.0003430608 0.2500000000 0.9065624021 7.0746632390 1.7942269876 41.3322036005 0.4986462536 0.2500000000 0.9197694009 10.8514336963 1.7942269876 43.6297394004 0.7630085818 0.2500000000 0.9709874681 3.3142192530 1.7942269876 43.6432386396 0.2358541429 0.2500000000 0.9710855645 -- max. stress : 0.0000097534 -- -- force acting on the unit cell -- a_vector -0.0001272205 -0.0000000000 -0.0000047710 b_vector 0.0000000000 0.0000699994 0.0000000000 c_vector -0.0000145417 0.0000000000 -0.0000622537 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0013243753 -0.0000000000 0.0000062765 b_vector -0.0000000000 0.0008104232 0.0000000000 c_vector 0.0000152068 0.0000000000 -0.0083821225 max: 0.0083821225 -- new lattice -- a_vector 14.2965891524 -0.0000000000 -0.0172374549 b_vector -0.0000000000 7.1777183737 -0.0000000000 c_vector -0.0597147379 0.0000000000 44.9385383563 -- new cps and pos -- 4.3221163067 5.3832887802 12.0389655468 0.3034374631 0.7500000000 0.2680148593 8.4393927882 5.3832887802 10.6182233066 0.5912959961 0.7500000000 0.2365100454 3.8270367681 1.7944295934 9.2943392299 0.2685530990 0.2500000000 0.2069263653 10.5144439855 1.7944295934 9.1222502483 0.7363002789 0.2500000000 0.2032763531 0.0642892289 1.7944295934 6.8555135460 0.0051340228 0.2500000000 0.1525550740 7.0166104526 1.7944295934 6.1794616784 0.4913642658 0.2500000000 0.1376976594 -0.0006750022 5.3832887802 4.1989431655 0.0003430608 0.7500000000 0.0934375979 7.1628575836 5.3832887802 3.5968037909 0.5013537464 0.7500000000 0.0802305991 3.3864364623 5.3832887802 1.2996956478 0.2369914182 0.7500000000 0.0290125319 10.9229527539 5.3832887802 1.2862005395 0.7641458571 0.7500000000 0.0289144355 9.9147581078 1.7944295934 32.8823353545 0.6965625369 0.2500000000 0.7319851407 5.7974816264 1.7944295934 34.3030775947 0.4087040039 0.2500000000 0.7634899546 10.4098376465 5.3832887802 35.6269616715 0.7314469010 0.7500000000 0.7930736347 3.7224304290 5.3832887802 35.7990506530 0.2636997211 0.7500000000 0.7967236469 -0.1240039668 5.3832887802 38.0830248103 -0.0051340228 0.7500000000 0.8474449260 7.2202639619 5.3832887802 38.7418392230 0.5086357342 0.7500000000 0.8623023406 -0.0590397357 1.7944295934 40.7395951908 -0.0003430608 0.2500000000 0.9065624021 7.0740168310 1.7944295934 41.3244971105 0.4986462536 0.2500000000 0.9197694009 10.8504379523 1.7944295934 43.6216052536 0.7630085818 0.2500000000 0.9709874681 3.3139216607 1.7944295934 43.6351003618 0.2358541429 0.2500000000 0.9710855645 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4395 0.0000 0.0002 14.2966 -0.0000 -0.0597 0.0000 0.8754 0.0000 -0.0000 7.1777 0.0000 0.0006 -0.0000 0.1398 -0.0172 -0.0000 44.9385 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.29660 a2= 7.17772 a3= 44.93858 a.u. a = 90.00000 b = 90.14522 g = 90.00000 deg. axis angle 19.54129 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4395 0.0000 0.0002 14.2966 -0.0000 -0.0597 0.0000 0.8754 0.0000 -0.0000 7.1777 0.0000 0.0006 -0.0000 0.1398 -0.0172 -0.0000 44.9385 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.322116307 5.383288780 12.038965547 0.000000000 2 8.439392788 5.383288780 10.618223307 0.000000000 3 3.827036768 1.794429593 9.294339230 0.000000000 4 10.514443986 1.794429593 9.122250248 0.000000000 5 0.064289229 1.794429593 6.855513546 0.000000000 6 7.016610453 1.794429593 6.179461678 0.000000000 7 -0.000675002 5.383288780 4.198943165 0.000000000 8 7.162857584 5.383288780 3.596803791 0.000000000 9 3.386436462 5.383288780 1.299695648 0.000000000 10 10.922952754 5.383288780 1.286200540 0.000000000 11 9.914758108 1.794429593 32.882335354 0.000000000 12 5.797481626 1.794429593 34.303077595 0.000000000 13 10.409837646 5.383288780 35.626961671 0.000000000 14 3.722430429 5.383288780 35.799050653 0.000000000 15 -0.124003967 5.383288780 38.083024810 0.000000000 16 7.220263962 5.383288780 38.741839223 0.000000000 17 -0.059039736 1.794429593 40.739595191 0.000000000 18 7.074016831 1.794429593 41.324497110 0.000000000 19 10.850437952 1.794429593 43.621605254 0.000000000 20 3.313921661 1.794429593 43.635100362 0.000000000 === Symmetrized internal coordinates === 1 0.303437463 0.750000000 0.268014859 2 0.591295996 0.750000000 0.236510045 3 0.268553099 0.250000000 0.206926365 4 0.736300279 0.250000000 0.203276353 5 0.005134023 0.250000000 0.152555074 6 0.491364266 0.250000000 0.137697659 7 0.000343061 0.750000000 0.093437598 8 0.501353746 0.750000000 0.080230599 9 0.236991418 0.750000000 0.029012532 10 0.764145857 0.750000000 0.028914436 11 0.696562537 0.250000000 0.731985141 12 0.408704004 0.250000000 0.763489955 13 0.731446901 0.750000000 0.793073635 14 0.263699721 0.750000000 0.796723647 15 -0.005134023 0.750000000 0.847444926 16 0.508635734 0.750000000 0.862302341 17 -0.000343061 0.250000000 0.906562402 18 0.498646254 0.250000000 0.919769401 19 0.763008582 0.250000000 0.970987468 20 0.235854143 0.250000000 0.971085564 === Lattice parameters === a ,b ,c = 14.29659954 7.17771837 44.93857803 Bohr alpha,beta,gamma = 90.00000000 90.14521683 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 3.5889 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 3.5889 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 -0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 58 KNXP,KNYP,KNZP = 19 10 58 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 58 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5001 39857 39857 !pwBS kgp_reduced = 39857 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 39857 !kgp = 39857 !kgp_reduced = 39857 !|| ista_kngp, iend_kngp = 1, 1993, mp_kngp = 1993, kngp = 39857 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 776 n_rGpv = 19 10 58 mmdim = 38 20 116 !pwBS: g_list size = 38 20 116 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 216403840 207471360 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 207471488 130867840 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1098 -0.3283 0.0698 -0.2500 -0.3750 0.5000 0.5000 2 -0.1098 -0.1094 0.0698 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5009 5009 6189 !# JJT(=sum(iba)) = 9956 MEAN GRV = 3.99986652 !# pwbs kg_gamma = 0 ! iba( 1) = 4947, nbase( 4947, 1) = 6189 ! iba( 2) = 5009, nbase( 5009, 2) = 5673 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 1993, mp_kgpm = 1993, kgpm = 39857 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4947 <> !|| ik = 2 iba( 2) = 5009 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002070487820 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2070487820D-02 alf = 2.166667 aamin = 13.000000 ! kg = 39857 newldg = 13255 Ewald sum = 0.189036612571D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 14 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.84000 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 15 m_ES_Vnonlocal_W 0.04000 8 3 4 13 m_ES_WF_in_Rspace(1) 0.03400 42 4 5 11 betar_dot_Psi 0.03400 12 5 6 2 m_PP_vanderbilt_type 0.01900 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 16 evolve_WFs_in_subspace 0.01400 2 8 9 4 m_PP_local_part 0.01300 1 9 10 12 energy_eigen_values 0.01200 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00500 4 12 13 25 m_CD_mix_pulay 0.00100 1 13 14 30 m_CD_wd_chgq 0.00100 1 14 <> ---- iteration(total, unitcell, ionic, elelctronic) = 9609 255 1 1 ---- TOTAL ENERGY FOR 9609 -TH ITER= -49.444870098762 edel = 0.291601D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.277604550303 HA= 201.134974328206 XC= -22.032230357060 LO= -486.627227313138 NL= 17.765976839258 EW= 189.036612570898 PC= 0.000000000000 EN= -0.000580717229 PHYSICALLY CORRECT ENERGY = -49.444579740148 ### Warning(4202): Number of <> = 856, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 9609) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05900 23.05 6 1 2 17 decide_correction_vector 0.05500 21.48 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04000 15.63 54 3 4 20 prepare_Hloc_phi 0.03900 15.23 6 4 5 15 m_ES_Vnonlocal_W 0.03700 14.45 8 5 6 11 betar_dot_Psi 0.02600 10.16 10 6 7 8 m_XC_cal_potential 0.02400 9.38 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.47 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00900 3.52 6 9 10 22 m_CD_softpart 0.00700 2.73 1 10 Total cputime of ( 9609 )-th iteration 0.25600 / 2085.447 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9610 255 1 2 ---- TOTAL ENERGY FOR 9610 -TH ITER= -76.109018323313 edel = -0.266641D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.811254248696 HA= 281.193362816456 XC= -24.244372100255 LO= -575.609185151016 NL= 20.703309291909 EW= 189.036612570898 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 155, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9611 255 1 3 ---- TOTAL ENERGY FOR 9611 -TH ITER= -77.682227787947 edel = -0.157321D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.687870221700 HA= 282.689898112783 XC= -24.372654390610 LO= -576.345357890516 NL= 19.621403587798 EW= 189.036612570898 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9612 255 1 4 ---- TOTAL ENERGY FOR 9612 -TH ITER= -78.154407996513 edel = -0.472180D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.209566888771 HA= 279.628505171783 XC= -24.270803589048 LO= -572.651290939824 NL= 18.893001900908 EW= 189.036612570898 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9613 255 1 5 ---- TOTAL ENERGY FOR 9613 -TH ITER= -78.429384469265 edel = -0.274976D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.328399821347 HA= 275.074736277968 XC= -23.959374734364 LO= -566.549827160797 NL= 17.640068755684 EW= 189.036612570898 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9614 255 1 6 ---- TOTAL ENERGY FOR 9614 -TH ITER= -78.460156644255 edel = -0.307722D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.331769740222 HA= 274.456856238455 XC= -23.959201383422 LO= -565.929832230187 NL= 17.603638419780 EW= 189.036612570898 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9615 255 1 7 ---- TOTAL ENERGY FOR 9615 -TH ITER= -78.522459805905 edel = -0.623032D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.309087672211 HA= 272.232839226139 XC= -23.952207810104 LO= -563.637445202257 NL= 17.488653737209 EW= 189.036612570898 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9616 255 1 8 ---- TOTAL ENERGY FOR 9616 -TH ITER= -78.538041152883 edel = -0.155813D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.269500546293 HA= 271.547904138613 XC= -23.937468244417 LO= -562.905293350626 NL= 17.450703186358 EW= 189.036612570898 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9617 255 1 9 ---- TOTAL ENERGY FOR 9617 -TH ITER= -78.576478006003 edel = -0.384369D-01 : SOLVER = SUBMAT + RMM3 KI= 30.184205687668 HA= 269.188594655413 XC= -23.904437199310 LO= -560.507959360759 NL= 17.426505640087 EW= 189.036612570898 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 944, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 9617) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03200 19.05 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02600 15.48 36 2 3 11 betar_dot_Psi 0.02400 14.29 10 3 4 8 m_XC_cal_potential 0.02300 13.69 2 4 5 10 modified_gram_schmidt 0.01900 11.31 2 5 6 16 evolve_WFs_in_subspace 0.01800 10.71 2 6 7 22 m_CD_softpart 0.00700 4.17 1 7 8 12 energy_eigen_values 0.00400 2.38 2 8 9 23 m_CD_hardpart 0.00100 0.60 1 9 10 25 m_CD_mix_pulay 0.00100 0.60 1 10 Total cputime of ( 9617 )-th iteration 0.16800 / 2087.413 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9618 255 1 10 ---- TOTAL ENERGY FOR 9618 -TH ITER= -78.589686758089 edel = -0.132088D-01 : SOLVER = SUBMAT + RMM3 KI= 30.136209263471 HA= 267.796485336918 XC= -23.886913107022 LO= -559.077525375845 NL= 17.405444553493 EW= 189.036612570898 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 469, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 9618) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 21.02 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02800 17.83 36 2 3 8 m_XC_cal_potential 0.02400 15.29 2 3 4 11 betar_dot_Psi 0.02100 13.38 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.55 2 5 6 10 modified_gram_schmidt 0.01300 8.28 2 6 7 22 m_CD_softpart 0.00700 4.46 1 7 8 12 energy_eigen_values 0.00600 3.82 2 8 9 23 m_CD_hardpart 0.00100 0.64 1 9 Total cputime of ( 9618 )-th iteration 0.15700 / 2087.570 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9619 255 1 11 ---- TOTAL ENERGY FOR 9619 -TH ITER= -78.593468881055 edel = -0.378212D-02 : SOLVER = SUBMAT + RMM3 KI= 30.135565391051 HA= 267.676508761231 XC= -23.886356729937 LO= -558.959874044613 NL= 17.404075170315 EW= 189.036612570898 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3088, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9620 255 1 12 ---- TOTAL ENERGY FOR 9620 -TH ITER= -78.597580066871 edel = -0.411119D-02 : SOLVER = SUBMAT + RMM3 KI= 30.119607971706 HA= 266.576153302790 XC= -23.879659830102 LO= -557.848999258838 NL= 17.398705176675 EW= 189.036612570898 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3754, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9621 255 1 13 ---- TOTAL ENERGY FOR 9621 -TH ITER= -78.603711293451 edel = -0.613123D-02 : SOLVER = SUBMAT + RMM3 KI= 30.087682065907 HA= 265.368404395560 XC= -23.866676655289 LO= -556.625385188837 NL= 17.395651518310 EW= 189.036612570898 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4024, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9622 255 1 14 ---- TOTAL ENERGY FOR 9622 -TH ITER= -78.603520919274 edel = 0.190374D-03 : SOLVER = SUBMAT + RMM3 KI= 30.059979811894 HA= 264.600886282219 XC= -23.854923630506 LO= -555.830065617684 NL= 17.383989663905 EW= 189.036612570898 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2693, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9623 255 1 15 ---- TOTAL ENERGY FOR 9623 -TH ITER= -78.604776440580 edel = -0.125552D-02 : SOLVER = SUBMAT + RMM3 KI= 30.056391298488 HA= 265.004909703339 XC= -23.854320978342 LO= -556.224477809901 NL= 17.376108774938 EW= 189.036612570898 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2011, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9624 255 1 16 ---- TOTAL ENERGY FOR 9624 -TH ITER= -78.604848744916 edel = -0.723043D-04 : SOLVER = SUBMAT + RMM3 KI= 30.051811452838 HA= 265.143794601926 XC= -23.852719959506 LO= -556.356513548156 NL= 17.372166137085 EW= 189.036612570898 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9625 255 1 17 ---- TOTAL ENERGY FOR 9625 -TH ITER= -78.604862039238 edel = -0.132943D-04 : SOLVER = SUBMAT + RMM3 KI= 30.054107829253 HA= 265.230182075713 XC= -23.854139257510 LO= -556.446349179176 NL= 17.374723921584 EW= 189.036612570898 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9626 255 1 18 ---- TOTAL ENERGY FOR 9626 -TH ITER= -78.604899507837 edel = -0.374686D-04 : SOLVER = SUBMAT + RMM3 KI= 30.050256790025 HA= 265.165059002127 XC= -23.852662603718 LO= -556.376967887147 NL= 17.372802619978 EW= 189.036612570898 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9627 255 1 19 ---- TOTAL ENERGY FOR 9627 -TH ITER= -78.604930440622 edel = -0.309328D-04 : SOLVER = SUBMAT + RMM3 KI= 30.048919030529 HA= 265.118776205396 XC= -23.852064741316 LO= -556.329998392026 NL= 17.372824885897 EW= 189.036612570898 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9628 255 1 20 ---- TOTAL ENERGY FOR 9628 -TH ITER= -78.604948320140 edel = -0.178795D-04 : SOLVER = SUBMAT + RMM3 KI= 30.046492352632 HA= 265.013621117320 XC= -23.851030505382 LO= -556.222561901017 NL= 17.371918045410 EW= 189.036612570898 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9629 255 1 21 ---- TOTAL ENERGY FOR 9629 -TH ITER= -78.604949979782 edel = -0.165964D-05 : SOLVER = SUBMAT + RMM3 KI= 30.046813583726 HA= 265.001806438784 XC= -23.851183020927 LO= -556.211296477397 NL= 17.372296925134 EW= 189.036612570898 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9630 255 1 22 ---- TOTAL ENERGY FOR 9630 -TH ITER= -78.604951114006 edel = -0.113422D-05 : SOLVER = SUBMAT + RMM3 KI= 30.047099496206 HA= 265.004870203093 XC= -23.851272467410 LO= -556.214713657159 NL= 17.372452740366 EW= 189.036612570898 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9631 255 1 23 ---- TOTAL ENERGY FOR 9631 -TH ITER= -78.604951548336 edel = -0.434330D-06 : SOLVER = SUBMAT + RMM3 KI= 30.047176390868 HA= 265.007793158725 XC= -23.851305908731 LO= -556.217752076926 NL= 17.372524316831 EW= 189.036612570898 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9632 255 1 24 ---- TOTAL ENERGY FOR 9632 -TH ITER= -78.604951977629 edel = -0.429293D-06 : SOLVER = SUBMAT + RMM3 KI= 30.047321610357 HA= 265.018352138980 XC= -23.851365560315 LO= -556.228461266599 NL= 17.372588529050 EW= 189.036612570898 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9633 255 1 25 ---- TOTAL ENERGY FOR 9633 -TH ITER= -78.604952053246 edel = -0.756164D-07 : SOLVER = SUBMAT + RMM3 KI= 30.047176854406 HA= 265.016159930493 XC= -23.851308946268 LO= -556.226080657061 NL= 17.372488194287 EW= 189.036612570898 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9634 255 1 26 ---- TOTAL ENERGY FOR 9634 -TH ITER= -78.604952131985 edel = -0.787390D-07 : SOLVER = SUBMAT + RMM3 KI= 30.047179936798 HA= 265.020360657978 XC= -23.851309619304 LO= -556.230268370614 NL= 17.372472692259 EW= 189.036612570898 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9635 255 1 27 ---- TOTAL ENERGY FOR 9635 -TH ITER= -78.604952131620 edel = 0.364565D-09 : SOLVER = SUBMAT + RMM3 KI= 30.047243638480 HA= 265.022883455544 XC= -23.851334046518 LO= -556.232863099399 NL= 17.372505349376 EW= 189.036612570898 PC= 0.000000000000 EN= 0.000000000000 edeltb = 0.3646D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.101804314076D-02 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 9635 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.322116 5.383289 12.038966 -0.000086 0.000000 0.001014 0.001018 !forc 2 11 9.914758 1.794430 32.882335 0.000086 0.000000 -0.001014 0.001018 !forc 3 2 8.439393 5.383289 10.618223 0.000075 0.000000 0.000938 0.000941 !forc 4 12 5.797482 1.794430 34.303078 -0.000075 0.000000 -0.000938 0.000941 !forc 5 3 3.827037 1.794430 9.294339 -0.000038 0.000000 0.000846 0.000847 !forc 6 13 10.409838 5.383289 35.626962 0.000038 0.000000 -0.000846 0.000847 !forc 7 4 10.514444 1.794430 9.122250 -0.000009 0.000000 0.000787 0.000787 !forc 8 14 3.722430 5.383289 35.799051 0.000009 0.000000 -0.000787 0.000787 !forc 9 5 0.064289 1.794430 6.855514 -0.000022 0.000000 0.000540 0.000540 !forc 10 15 -0.124004 5.383289 38.083025 0.000022 0.000000 -0.000540 0.000540 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 39857 newldg = 13255 Ewald sum = 0.188827724672D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 9635) >> no id subroutine name time(sec) r(%) count no(2) 1 8 m_XC_cal_potential 0.03600 17.65 3 1 2 13 m_ES_WF_in_Rspace(1) 0.03400 16.67 42 2 3 15 m_ES_Vnonlocal_W 0.03300 16.18 8 3 4 11 betar_dot_Psi 0.02800 13.73 12 4 5 26 m_Force_term_drv_of_flmt 0.01600 7.84 1 5 6 16 evolve_WFs_in_subspace 0.01500 7.35 2 6 7 10 modified_gram_schmidt 0.01400 6.86 4 7 8 12 energy_eigen_values 0.01100 5.39 4 8 9 22 m_CD_softpart 0.00700 3.43 1 9 10 25 m_CD_mix_pulay 0.00100 0.49 1 10 Total cputime of ( 9635 )-th iteration 0.20400 / 2090.302 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9636 255 2 1 ---- TOTAL ENERGY FOR 9636 -TH ITER= -78.604979268269 edel = -0.271366D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.043468679414 HA= 264.812697482688 XC= -23.849774736609 LO= -555.810343757025 NL= 17.371248390976 EW= 188.827724672287 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 9636) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06400 25.00 6 1 2 17 decide_correction_vector 0.05500 21.48 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 17.19 54 3 4 20 prepare_Hloc_phi 0.03900 15.23 6 4 5 15 m_ES_Vnonlocal_W 0.03300 12.89 8 5 6 11 betar_dot_Psi 0.02400 9.38 10 6 7 8 m_XC_cal_potential 0.02400 9.38 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.47 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.69 6 9 10 22 m_CD_softpart 0.00800 3.12 1 10 Total cputime of ( 9636 )-th iteration 0.25600 / 2090.559 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9637 255 2 2 ---- TOTAL ENERGY FOR 9637 -TH ITER= -78.604979338491 edel = -0.702224D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.043354672610 HA= 264.802948156595 XC= -23.849737573318 LO= -555.800672416262 NL= 17.371403149597 EW= 188.827724672287 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9638 255 2 3 ---- TOTAL ENERGY FOR 9638 -TH ITER= -78.604979435419 edel = -0.969281D-07 : SOLVER = SUBMAT + RMM3 KI= 30.043422679423 HA= 264.804998868753 XC= -23.849766066904 LO= -555.802817899295 NL= 17.371458310316 EW= 188.827724672287 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 9638) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 21.02 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02800 17.83 36 2 3 8 m_XC_cal_potential 0.02400 15.29 2 3 4 11 betar_dot_Psi 0.02300 14.65 10 4 5 16 evolve_WFs_in_subspace 0.01400 8.92 2 5 6 10 modified_gram_schmidt 0.01200 7.64 2 6 7 22 m_CD_softpart 0.00700 4.46 1 7 8 12 energy_eigen_values 0.00400 2.55 2 8 9 23 m_CD_hardpart 0.00100 0.64 1 9 Total cputime of ( 9638 )-th iteration 0.15700 / 2090.972 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9639 255 2 4 ---- TOTAL ENERGY FOR 9639 -TH ITER= -78.604979514307 edel = -0.788876D-07 : SOLVER = SUBMAT + RMM3 KI= 30.043475468649 HA= 264.807521652115 XC= -23.849784561289 LO= -555.805399319396 NL= 17.371482573327 EW= 188.827724672287 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9640 255 2 5 ---- TOTAL ENERGY FOR 9640 -TH ITER= -78.604979572644 edel = -0.583371D-07 : SOLVER = SUBMAT + RMM3 KI= 30.043566260539 HA= 264.812559776222 XC= -23.849818012310 LO= -555.810558153037 NL= 17.371545883655 EW= 188.827724672287 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9641 255 2 6 ---- TOTAL ENERGY FOR 9641 -TH ITER= -78.604979568485 edel = 0.415886D-08 : SOLVER = SUBMAT + RMM3 KI= 30.043562488841 HA= 264.812500878085 XC= -23.849815610435 LO= -555.810497110719 NL= 17.371545113457 EW= 188.827724672287 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9642 255 2 7 ---- TOTAL ENERGY FOR 9642 -TH ITER= -78.604979569065 edel = -0.580286D-09 : SOLVER = SUBMAT + RMM3 KI= 30.043566089010 HA= 264.812651613437 XC= -23.849816449313 LO= -555.810657404958 NL= 17.371551910472 EW= 188.827724672287 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.5803D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.927728770881D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 9642 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.321817 5.383289 12.042516 -0.000026 0.000000 0.000927 0.000928 !forc 2 11 9.915058 1.794430 32.878785 0.000026 0.000000 -0.000927 0.000928 !forc 3 2 8.439654 5.383289 10.621505 -0.000007 0.000000 0.000893 0.000893 !forc 4 12 5.797220 1.794430 34.299796 0.000007 0.000000 -0.000893 0.000893 !forc 5 3 3.826905 1.794430 9.297300 0.000012 0.000000 0.000774 0.000774 !forc 6 13 10.409970 5.383289 35.624001 -0.000012 0.000000 -0.000774 0.000774 !forc 7 4 10.514413 1.794430 9.125004 -0.000036 0.000000 0.000715 0.000716 !forc 8 14 3.722461 5.383289 35.796297 0.000036 0.000000 -0.000715 0.000716 !forc 9 6 7.016558 1.794430 6.181114 -0.000037 0.000000 0.000560 0.000561 !forc 10 16 7.220316 5.383289 38.740186 0.000037 0.000000 -0.000560 0.000561 STRESS TENSOR KI 0.0043051921 -0.0000000000 0.0000093624 -0.0000000000 0.0043386726 -0.0000000000 0.0000093624 -0.0000000000 0.0043861342 STRESS TENSOR G1 -0.0004280286 0.0000000000 -0.0000045818 0.0000000000 -0.0004263457 -0.0000000000 -0.0000045818 -0.0000000000 -0.0004382340 STRESS TENSOR G2 0.0003033381 -0.0000000000 0.0000030374 -0.0000000000 0.0003032534 0.0000000000 0.0000030374 0.0000000000 0.0003094782 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014597711 0.0000000000 0.0000000000 0.0000000000 -0.0014597711 -0.0000000000 0.0000000000 -0.0000000000 -0.0014597711 STRESS TENSOR XC -0.0015844617 0.0000000000 -0.0000015444 0.0000000000 -0.0015828634 -0.0000000000 -0.0000015444 -0.0000000000 -0.0015885270 STRESS TENSOR LO -0.1159725680 0.0000000000 0.0009950852 0.0000000000 -0.1180062525 -0.0000000000 0.0009950852 -0.0000000000 0.1115092138 STRESS TENSOR HA 0.0558661556 -0.0000000000 -0.0003124860 -0.0000000000 0.0567129906 0.0000000000 -0.0003124860 0.0000000000 -0.0551542089 STRESS TENSOR NL 0.0052819825 -0.0000000000 -0.0000537430 -0.0000000000 0.0052885458 -0.0000000000 -0.0000537430 -0.0000000000 0.0052511134 STRESS TENSOR EW 0.0520948823 -0.0000000000 -0.0006369771 -0.0000000000 0.0532582313 0.0000000000 -0.0006369771 0.0000000000 -0.0644054938 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000088172 -0.0000000000 -0.0000003029 -0.0000000000 0.0000093244 0.0000000000 -0.0000003029 0.0000000000 -0.0000017683 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000088172 -0.0000000000 -0.0000003029 -0.0000000000 0.0000093244 0.0000000000 -0.0000003029 0.0000000000 -0.0000017683 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.32181686 5.38328878 12.04251609 0.3034168 0.7500000 0.2680939 !ion 2 8.43965407 5.38328878 10.62150500 0.5913146 0.7500000 0.2365831 !ion 3 3.82690475 1.79442959 9.29729985 0.2685441 0.2500000 0.2069922 !ion 4 10.51441323 1.79442959 9.12500359 0.7362984 0.2500000 0.2033376 !ion 5 0.06421324 1.79442959 6.85740345 0.0051289 0.2500000 0.1525971 !ion 6 7.01655792 1.79442959 6.18111443 0.4913607 0.2500000 0.1377344 !ion 7 -0.00068259 5.38328878 4.20033081 0.0003427 0.7500000 0.0934685 !ion 8 7.16281285 5.38328878 3.59799735 0.5013507 0.7500000 0.0802572 !ion 9 3.38631988 5.38328878 1.29987190 0.2369833 0.7500000 0.0290165 !ion 10 10.92301168 5.38328878 1.28647767 0.7641500 0.7500000 0.0289206 !ion 11 9.91505755 1.79442959 32.87878481 0.6965832 0.2500000 0.7319061 !ion 12 5.79722034 1.79442959 34.29979591 0.4086854 0.2500000 0.7634169 !ion 13 10.40996967 5.38328878 35.62400105 0.7314559 0.7500000 0.7930078 !ion 14 3.72246118 5.38328878 35.79629731 0.2637016 0.7500000 0.7966624 !ion 15 -0.12392798 5.38328878 38.08113490 -0.0051289 0.7500000 0.8474029 !ion 16 7.22031650 5.38328878 38.74018647 0.5086393 0.7500000 0.8622656 !ion 17 -0.05903215 1.79442959 40.73820754 -0.0003427 0.2500000 0.9065315 !ion 18 7.07406156 1.79442959 41.32330356 0.4986493 0.2500000 0.9197428 !ion 19 10.85055453 1.79442959 43.62142900 0.7630167 0.2500000 0.9709835 !ion 20 3.31386274 1.79442959 43.63482323 0.2358500 0.2500000 0.9710794 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.06089871 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.010653 0.021851 0.028835 0.076152 0.087488 0.103879 ik = 2 0.034712 0.047829 0.054460 0.104420 0.105834 0.135363 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 10 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07400 3 1 2 15 m_ES_Vnonlocal_W 0.03300 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02600 36 3 4 11 betar_dot_Psi 0.02400 10 4 5 16 evolve_WFs_in_subspace 0.01500 2 5 6 26 m_Force_term_drv_of_flmt 0.01500 1 6 7 10 modified_gram_schmidt 0.01100 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00500 2 9 10 28 m_Force_term_Elocal_and_Epc 0.00100 1 10 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303417 0.750000 0.268094 4.3218 5.3833 12.0425 1 1 1 !** 2 0.591315 0.750000 0.236583 8.4397 5.3833 10.6215 1 1 1 !** 3 0.268544 0.250000 0.206992 3.8269 1.7944 9.2973 1 1 1 !** 4 0.736298 0.250000 0.203338 10.5144 1.7944 9.1250 1 1 1 !** 5 0.005129 0.250000 0.152597 0.0642 1.7944 6.8574 1 1 1 !** 6 0.491361 0.250000 0.137734 7.0166 1.7944 6.1811 1 1 1 !** 7 0.000343 0.750000 0.093468 -0.0007 5.3833 4.2003 1 1 1 !** 8 0.501351 0.750000 0.080257 7.1628 5.3833 3.5980 1 1 1 !** 9 0.236983 0.750000 0.029016 3.3863 5.3833 1.2999 1 1 1 !** 10 0.764150 0.750000 0.028921 10.9230 5.3833 1.2865 1 1 1 !** 11 0.696583 0.250000 0.731906 9.9151 1.7944 32.8788 1 1 1 !** 12 0.408685 0.250000 0.763417 5.7972 1.7944 34.2998 1 1 1 !** 13 0.731456 0.750000 0.793008 10.4100 5.3833 35.6240 1 1 1 !** 14 0.263702 0.750000 0.796662 3.7225 5.3833 35.7963 1 1 1 !** 15 -0.005129 0.750000 0.847403 -0.1239 5.3833 38.0811 1 1 1 !** 16 0.508639 0.750000 0.862266 7.2203 5.3833 38.7402 1 1 1 !** 17 -0.000343 0.250000 0.906532 -0.0590 1.7944 40.7382 1 1 1 !** 18 0.498649 0.250000 0.919743 7.0741 1.7944 41.3233 1 1 1 !** 19 0.763017 0.250000 0.970984 10.8506 1.7944 43.6214 1 1 1 !** 20 0.235850 0.250000 0.971079 3.3139 1.7944 43.6348 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2965891524 -0.0000000000 -0.0172374549 b_vector -0.0000000000 7.1777183737 -0.0000000000 c_vector -0.0597147379 0.0000000000 44.9385383563 -- stress tensor obtained from iteration_unit_cell 255 -- -0.0000088172 -0.0000000000 -0.0000003029 -0.0000000000 0.0000093244 0.0000000000 -0.0000003029 0.0000000000 -0.0000017683 -- current cps and pos -- 4.3218168596 5.3832887802 12.0425160928 0.3034168477 0.7500000000 0.2680938604 8.4396540700 5.3832887802 10.6215049960 0.5913145770 0.7500000000 0.2365830787 3.8269047491 1.7944295934 9.2972998475 0.2685441398 0.2500000000 0.2069922433 10.5144132310 1.7944295934 9.1250035879 0.7362983836 0.2500000000 0.2033376214 0.0642132402 1.7944295934 6.8574034515 0.0051288833 0.2500000000 0.1525971273 7.0165579182 1.7944295934 6.1811144314 0.4913607448 0.2500000000 0.1377344361 -0.0006825867 5.3832887802 4.2003308130 0.0003426593 0.7500000000 0.0934684766 7.1628128538 5.3832887802 3.5979973462 0.5013507287 0.7500000000 0.0802571576 3.3863198835 5.3832887802 1.2998719025 0.2369832802 0.7500000000 0.0290164509 10.9230116791 5.3832887802 1.2864776730 0.7641500045 0.7500000000 0.0289206040 9.9150575550 1.7944295934 32.8787848086 0.6965831523 0.2500000000 0.7319061396 5.7972203446 1.7944295934 34.2997959053 0.4086854230 0.2500000000 0.7634169213 10.4099696655 5.3832887802 35.6240010539 0.7314558602 0.7500000000 0.7930077567 3.7224611835 5.3832887802 35.7962973134 0.2637016164 0.7500000000 0.7966623786 -0.1239279781 5.3832887802 38.0811349048 -0.0051288833 0.7500000000 0.8474028727 7.2203164964 5.3832887802 38.7401864699 0.5086392552 0.7500000000 0.8622655639 -0.0590321512 1.7944295934 40.7382075433 -0.0003426593 0.2500000000 0.9065315234 7.0740615608 1.7944295934 41.3233035551 0.4986492713 0.2500000000 0.9197428424 10.8505545310 1.7944295934 43.6214289989 0.7630167198 0.2500000000 0.9709835491 3.3138627354 1.7944295934 43.6348232283 0.2358499955 0.2500000000 0.9710793960 -- max. stress : 0.0000093244 -- -- force acting on the unit cell -- a_vector -0.0001260512 -0.0000000000 -0.0000042994 b_vector 0.0000000000 0.0000669279 0.0000000000 c_vector -0.0000130835 0.0000000000 -0.0000794489 !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0015518875 -0.0000000000 0.0000090387 b_vector -0.0000000000 0.0009490402 0.0000000000 c_vector 0.0000228835 0.0000000000 -0.0100141019 max: 0.0100141019 -- new lattice -- a_vector 14.2950372650 -0.0000000000 -0.0172284163 b_vector -0.0000000000 7.1786674139 -0.0000000000 c_vector -0.0596918544 0.0000000000 44.9285242544 -- new cps and pos -- 4.3213521257 5.3840005604 12.0398341160 0.3034168477 0.7500000000 0.2680938604 8.4387418302 5.3840005604 10.6191411737 0.5913145770 0.7500000000 0.2365830787 3.8264927355 1.7946668535 9.2952294333 0.2685441398 0.2500000000 0.2069922433 10.5132752319 1.7946668535 9.1229739994 0.7362983836 0.2500000000 0.2033376214 0.0642087727 1.7946668535 6.8558753747 0.0051288833 0.2500000000 0.1525971273 7.0157985334 1.7946668535 6.1797395860 0.4913607448 0.2500000000 0.1377344361 -0.0006809796 5.3840005604 4.1993948132 0.0003426593 0.7500000000 0.0934684766 7.1620366504 5.3840005604 3.5971981744 0.5013507287 0.7500000000 0.0802571576 3.3859527761 5.3840005604 1.2995834708 0.2369832802 0.7500000000 0.0290164509 10.9218264661 5.3840005604 1.2861949660 0.7641500045 0.7500000000 0.0289206040 9.9139932849 1.7946668535 32.8714617221 0.6965831523 0.2500000000 0.7319061396 5.7966035804 1.7946668535 34.2921546644 0.4086854230 0.2500000000 0.7634169213 10.4088526751 5.3840005604 35.6160664048 0.7314558602 0.7500000000 0.7930077567 3.7220701787 5.3840005604 35.7883218387 0.2637016164 0.7500000000 0.7966623786 -0.1239006271 5.3840005604 38.0726488797 -0.0051288833 0.7500000000 0.8474028727 7.2195468771 5.3840005604 38.7315562521 0.5086392552 0.7500000000 0.8622655639 -0.0590108748 1.7946668535 40.7291294412 -0.0003426593 0.2500000000 0.9065315234 7.0733087601 1.7946668535 41.3140976637 0.4986492713 0.2500000000 0.9197428424 10.8493926344 1.7946668535 43.6117123673 0.7630167198 0.2500000000 0.9709835491 3.3135189444 1.7946668535 43.6251008721 0.2358499955 0.2500000000 0.9710793960 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4395 0.0000 0.0002 14.2950 -0.0000 -0.0597 0.0000 0.8753 0.0000 -0.0000 7.1787 0.0000 0.0006 -0.0000 0.1398 -0.0172 -0.0000 44.9285 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.29505 a2= 7.17867 a3= 44.92856 a.u. a = 90.00000 b = 90.14518 g = 90.00000 deg. axis angle 19.54425 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4395 0.0000 0.0002 14.2950 -0.0000 -0.0597 0.0000 0.8753 0.0000 -0.0000 7.1787 0.0000 0.0006 -0.0000 0.1398 -0.0172 -0.0000 44.9285 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.321352126 5.384000560 12.039834116 0.000000000 2 8.438741830 5.384000560 10.619141174 0.000000000 3 3.826492735 1.794666853 9.295229433 0.000000000 4 10.513275232 1.794666853 9.122973999 0.000000000 5 0.064208773 1.794666853 6.855875375 0.000000000 6 7.015798533 1.794666853 6.179739586 0.000000000 7 -0.000680980 5.384000560 4.199394813 0.000000000 8 7.162036650 5.384000560 3.597198174 0.000000000 9 3.385952776 5.384000560 1.299583471 0.000000000 10 10.921826466 5.384000560 1.286194966 0.000000000 11 9.913993285 1.794666853 32.871461722 0.000000000 12 5.796603580 1.794666853 34.292154664 0.000000000 13 10.408852675 5.384000560 35.616066405 0.000000000 14 3.722070179 5.384000560 35.788321839 0.000000000 15 -0.123900627 5.384000560 38.072648880 0.000000000 16 7.219546877 5.384000560 38.731556252 0.000000000 17 -0.059010875 1.794666853 40.729129441 0.000000000 18 7.073308760 1.794666853 41.314097664 0.000000000 19 10.849392634 1.794666853 43.611712367 0.000000000 20 3.313518944 1.794666853 43.625100872 0.000000000 === Symmetrized internal coordinates === 1 0.303416848 0.750000000 0.268093860 2 0.591314577 0.750000000 0.236583079 3 0.268544140 0.250000000 0.206992243 4 0.736298384 0.250000000 0.203337621 5 0.005128883 0.250000000 0.152597127 6 0.491360745 0.250000000 0.137734436 7 0.000342659 0.750000000 0.093468477 8 0.501350729 0.750000000 0.080257158 9 0.236983280 0.750000000 0.029016451 10 0.764150005 0.750000000 0.028920604 11 0.696583152 0.250000000 0.731906140 12 0.408685423 0.250000000 0.763416921 13 0.731455860 0.750000000 0.793007757 14 0.263701616 0.750000000 0.796662379 15 -0.005128883 0.750000000 0.847402873 16 0.508639255 0.750000000 0.862265564 17 -0.000342659 0.250000000 0.906531523 18 0.498649271 0.250000000 0.919742842 19 0.763016720 0.250000000 0.970983549 20 0.235849995 0.250000000 0.971079396 === Lattice parameters === a ,b ,c = 14.29504765 7.17866741 44.92856391 Bohr alpha,beta,gamma = 90.00000000 90.14517588 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 3.5893 0.0000 1.0000 0.0000 0.5000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 3.5893 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 58 KNXP,KNYP,KNZP = 19 10 58 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 58 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5001 39849 39849 !pwBS kgp_reduced = 39849 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 39849 !kgp = 39849 !kgp_reduced = 39849 !|| ista_kngp, iend_kngp = 1, 1993, mp_kngp = 1993, kngp = 39849 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 775 n_rGpv = 19 10 58 mmdim = 38 20 116 !pwBS: g_list size = 38 20 116 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 104065088 145762944 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 130727424 130744960 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1098 -0.3282 0.0698 -0.2500 -0.3750 0.5000 0.5000 2 -0.1098 -0.1094 0.0698 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5009 5009 6189 !# JJT(=sum(iba)) = 9954 MEAN GRV = 3.99949560 !# pwbs kg_gamma = 0 ! iba( 1) = 4945, nbase( 4945, 1) = 6189 ! iba( 2) = 5009, nbase( 5009, 2) = 5673 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 1993, mp_kgpm = 1993, kgpm = 39849 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4945 <> !|| ik = 2 iba( 2) = 5009 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002070900318 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2070900318D-02 alf = 2.166667 aamin = 13.000000 ! kg = 39849 newldg = 13249 Ewald sum = 0.188755151605D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 13 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.84200 1 1 2 8 m_XC_cal_potential 0.08600 4 2 3 15 m_ES_Vnonlocal_W 0.03300 8 3 4 13 m_ES_WF_in_Rspace(1) 0.03200 42 4 5 11 betar_dot_Psi 0.02800 12 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 10 modified_gram_schmidt 0.01500 4 7 8 16 evolve_WFs_in_subspace 0.01500 2 8 9 26 m_Force_term_drv_of_flmt 0.01500 1 9 10 4 m_PP_local_part 0.01300 1 10 11 12 energy_eigen_values 0.01100 4 11 12 22 m_CD_softpart 0.00700 1 12 13 28 m_Force_term_Elocal_and_Epc 0.00100 1 13 <> ---- iteration(total, unitcell, ionic, elelctronic) = 9643 256 1 1 ---- TOTAL ENERGY FOR 9643 -TH ITER= -49.497086531450 edel = 0.291079D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.287494672174 HA= 201.229620313581 XC= -22.040772393812 LO= -486.591188139500 NL= 17.862607411464 EW= 188.755151604643 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 754, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 9643) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06100 23.74 6 1 2 17 decide_correction_vector 0.05500 21.40 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04000 15.56 54 3 4 20 prepare_Hloc_phi 0.03900 15.18 6 4 5 15 m_ES_Vnonlocal_W 0.03400 13.23 8 5 6 8 m_XC_cal_potential 0.02300 8.95 2 6 7 11 betar_dot_Psi 0.02100 8.17 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.84 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.67 6 9 10 22 m_CD_softpart 0.00800 3.11 1 10 Total cputime of ( 9643 )-th iteration 0.25700 / 2092.918 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9644 256 1 2 ---- TOTAL ENERGY FOR 9644 -TH ITER= -76.090262971392 edel = -0.265932D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.817493262356 HA= 281.412290064787 XC= -24.249793958544 LO= -575.501300775314 NL= 20.675896830681 EW= 188.755151604643 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 128, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9645 256 1 3 ---- TOTAL ENERGY FOR 9645 -TH ITER= -77.707449543062 edel = -0.161719D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.670275486207 HA= 282.282510716283 XC= -24.375871447153 LO= -575.665408181413 NL= 19.625892278371 EW= 188.755151604643 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9646 256 1 4 ---- TOTAL ENERGY FOR 9646 -TH ITER= -78.165726372773 edel = -0.458277D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.200302784052 HA= 279.256539646319 XC= -24.270880990728 LO= -572.001787883207 NL= 18.894948466148 EW= 188.755151604643 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9647 256 1 5 ---- TOTAL ENERGY FOR 9647 -TH ITER= -78.431541216595 edel = -0.265815D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.328101767050 HA= 274.800827957850 XC= -23.960095380073 LO= -565.999263701374 NL= 17.643736535308 EW= 188.755151604643 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9648 256 1 6 ---- TOTAL ENERGY FOR 9648 -TH ITER= -78.460923431870 edel = -0.293822D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.331617090808 HA= 274.176992505752 XC= -23.959300605012 LO= -565.369989952314 NL= 17.604605924253 EW= 188.755151604643 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 9648) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06100 22.76 6 1 2 17 decide_correction_vector 0.05400 20.15 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 16.04 54 3 4 20 prepare_Hloc_phi 0.03900 14.55 6 4 5 15 m_ES_Vnonlocal_W 0.03600 13.43 8 5 6 16 evolve_WFs_in_subspace 0.02700 10.07 2 6 7 11 betar_dot_Psi 0.02500 9.33 10 7 8 8 m_XC_cal_potential 0.02300 8.58 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00900 3.36 6 9 10 22 m_CD_softpart 0.00800 2.99 1 10 Total cputime of ( 9648 )-th iteration 0.26800 / 2094.216 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9649 256 1 7 ---- TOTAL ENERGY FOR 9649 -TH ITER= -78.523819938716 edel = -0.628965D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.303138055893 HA= 271.904256700060 XC= -23.950296397686 LO= -563.021368760633 NL= 17.485298859007 EW= 188.755151604643 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 9649) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06400 24.90 6 1 2 17 decide_correction_vector 0.05500 21.40 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.34 54 3 4 20 prepare_Hloc_phi 0.03900 15.18 6 4 5 15 m_ES_Vnonlocal_W 0.03300 12.84 8 5 6 8 m_XC_cal_potential 0.02300 8.95 2 6 7 11 betar_dot_Psi 0.02200 8.56 10 7 8 16 evolve_WFs_in_subspace 0.01400 5.45 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.67 6 9 10 22 m_CD_softpart 0.00800 3.11 1 10 Total cputime of ( 9649 )-th iteration 0.25700 / 2094.473 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9650 256 1 8 ---- TOTAL ENERGY FOR 9650 -TH ITER= -78.540103301081 edel = -0.162834D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.259942089513 HA= 271.172281590429 XC= -23.934167128234 LO= -562.237770163305 NL= 17.444458705872 EW= 188.755151604643 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 97, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9651 256 1 9 ---- TOTAL ENERGY FOR 9651 -TH ITER= -78.578609566165 edel = -0.385063D-01 : SOLVER = SUBMAT + RMM3 KI= 30.178178523613 HA= 268.744830757041 XC= -23.902158503331 LO= -559.778781582105 NL= 17.424169633974 EW= 188.755151604643 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1068, (node 0) = 0 << CPU Time Consumption -- TOP 8 Subroutines ( 9651) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03400 21.79 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02700 17.31 36 2 3 8 m_XC_cal_potential 0.02300 14.74 2 3 4 11 betar_dot_Psi 0.02100 13.46 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.62 2 5 6 10 modified_gram_schmidt 0.01200 7.69 2 6 7 22 m_CD_softpart 0.00700 4.49 1 7 8 12 energy_eigen_values 0.00500 3.21 2 8 Total cputime of ( 9651 )-th iteration 0.15600 / 2094.886 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9652 256 1 10 ---- TOTAL ENERGY FOR 9652 -TH ITER= -78.590867168316 edel = -0.122576D-01 : SOLVER = SUBMAT + RMM3 KI= 30.135169759759 HA= 267.431402918449 XC= -23.886378950691 LO= -558.432804555379 NL= 17.406592054904 EW= 188.755151604643 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 528, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9653 256 1 11 ---- TOTAL ENERGY FOR 9653 -TH ITER= -78.593769268027 edel = -0.290210D-02 : SOLVER = SUBMAT + RMM3 KI= 30.134333010625 HA= 267.370146965717 XC= -23.885861571423 LO= -558.373538559855 NL= 17.405999282266 EW= 188.755151604643 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3058, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9654 256 1 12 ---- TOTAL ENERGY FOR 9654 -TH ITER= -78.597895698106 edel = -0.412643D-02 : SOLVER = SUBMAT + RMM3 KI= 30.118412590833 HA= 266.379331745931 XC= -23.879279971062 LO= -557.372335202950 NL= 17.400823534500 EW= 188.755151604643 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3730, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9655 256 1 13 ---- TOTAL ENERGY FOR 9655 -TH ITER= -78.603856949221 edel = -0.596125D-02 : SOLVER = SUBMAT + RMM3 KI= 30.081384061347 HA= 264.996142349063 XC= -23.864070581318 LO= -555.966048136868 NL= 17.393583753912 EW= 188.755151604643 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4109, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9656 256 1 14 ---- TOTAL ENERGY FOR 9656 -TH ITER= -78.603213424439 edel = 0.643525D-03 : SOLVER = SUBMAT + RMM3 KI= 30.052787370783 HA= 264.170839004631 XC= -23.851987959778 LO= -555.111021227102 NL= 17.381017782384 EW= 188.755151604643 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2380, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9657 256 1 15 ---- TOTAL ENERGY FOR 9657 -TH ITER= -78.604807157894 edel = -0.159373D-02 : SOLVER = SUBMAT + RMM3 KI= 30.056234493502 HA= 264.791037443686 XC= -23.854272013899 LO= -555.729438147879 NL= 17.376479462054 EW= 188.755151604643 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1904, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9658 256 1 16 ---- TOTAL ENERGY FOR 9658 -TH ITER= -78.604844074436 edel = -0.369165D-04 : SOLVER = SUBMAT + RMM3 KI= 30.050602940182 HA= 264.886585429692 XC= -23.852289747084 LO= -555.816367285429 NL= 17.371472983560 EW= 188.755151604643 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9659 256 1 17 ---- TOTAL ENERGY FOR 9659 -TH ITER= -78.604849916262 edel = -0.584183D-05 : SOLVER = SUBMAT + RMM3 KI= 30.053993505831 HA= 264.992312098244 XC= -23.854075372547 LO= -555.927076276159 NL= 17.374844523725 EW= 188.755151604643 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9660 256 1 18 ---- TOTAL ENERGY FOR 9660 -TH ITER= -78.604920071511 edel = -0.701552D-04 : SOLVER = SUBMAT + RMM3 KI= 30.049373022269 HA= 264.893069563130 XC= -23.852292401662 LO= -555.823172608146 NL= 17.372950748255 EW= 188.755151604643 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9661 256 1 19 ---- TOTAL ENERGY FOR 9661 -TH ITER= -78.604949017056 edel = -0.289455D-04 : SOLVER = SUBMAT + RMM3 KI= 30.047667575186 HA= 264.846344480186 XC= -23.851556985635 LO= -555.775063167561 NL= 17.372507476125 EW= 188.755151604643 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9662 256 1 20 ---- TOTAL ENERGY FOR 9662 -TH ITER= -78.604968296093 edel = -0.192790D-04 : SOLVER = SUBMAT + RMM3 KI= 30.045421678058 HA= 264.750278531108 XC= -23.850583230357 LO= -555.676862465057 NL= 17.371625585513 EW= 188.755151604643 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9663 256 1 21 ---- TOTAL ENERGY FOR 9663 -TH ITER= -78.604970007378 edel = -0.171128D-05 : SOLVER = SUBMAT + RMM3 KI= 30.045649147338 HA= 264.732388101440 XC= -23.850687472871 LO= -555.659458150914 NL= 17.371986762987 EW= 188.755151604643 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9664 256 1 22 ---- TOTAL ENERGY FOR 9664 -TH ITER= -78.604970371023 edel = -0.363645D-06 : SOLVER = SUBMAT + RMM3 KI= 30.045798296799 HA= 264.729256255070 XC= -23.850724106941 LO= -555.656597851759 NL= 17.372145431165 EW= 188.755151604643 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9665 256 1 23 ---- TOTAL ENERGY FOR 9665 -TH ITER= -78.604970674352 edel = -0.303329D-06 : SOLVER = SUBMAT + RMM3 KI= 30.045801930174 HA= 264.729186591730 XC= -23.850729376599 LO= -555.656564347317 NL= 17.372182923018 EW= 188.755151604643 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9666 256 1 24 ---- TOTAL ENERGY FOR 9666 -TH ITER= -78.604971180481 edel = -0.506129D-06 : SOLVER = SUBMAT + RMM3 KI= 30.045982485493 HA= 264.740702873320 XC= -23.850803335481 LO= -555.668273620593 NL= 17.372268812136 EW= 188.755151604643 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9667 256 1 25 ---- TOTAL ENERGY FOR 9667 -TH ITER= -78.604971292403 edel = -0.111922D-06 : SOLVER = SUBMAT + RMM3 KI= 30.045864974714 HA= 264.740176150621 XC= -23.850758329984 LO= -555.667568918400 NL= 17.372163226002 EW= 188.755151604643 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 9667) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 18.97 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03100 17.82 36 2 3 8 m_XC_cal_potential 0.02700 15.52 2 3 4 11 betar_dot_Psi 0.02300 13.22 10 4 5 16 evolve_WFs_in_subspace 0.01500 8.62 2 5 6 10 modified_gram_schmidt 0.01400 8.05 2 6 7 22 m_CD_softpart 0.01000 5.75 1 7 8 12 energy_eigen_values 0.00600 3.45 2 8 9 23 m_CD_hardpart 0.00200 1.15 1 9 10 25 m_CD_mix_pulay 0.00100 0.57 1 10 Total cputime of ( 9667 )-th iteration 0.17400 / 2097.417 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9668 256 1 26 ---- TOTAL ENERGY FOR 9668 -TH ITER= -78.604971347869 edel = -0.554654D-07 : SOLVER = SUBMAT + RMM3 KI= 30.045871681121 HA= 264.744765043057 XC= -23.850762159156 LO= -555.672125882355 NL= 17.372128364820 EW= 188.755151604643 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 9668) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03400 21.52 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02900 18.35 36 2 3 8 m_XC_cal_potential 0.02300 14.56 2 3 4 11 betar_dot_Psi 0.02200 13.92 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.49 2 5 6 10 modified_gram_schmidt 0.01100 6.96 2 6 7 22 m_CD_softpart 0.00700 4.43 1 7 8 12 energy_eigen_values 0.00500 3.16 2 8 9 25 m_CD_mix_pulay 0.00200 1.27 1 9 Total cputime of ( 9668 )-th iteration 0.15800 / 2097.574 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9669 256 1 27 ---- TOTAL ENERGY FOR 9669 -TH ITER= -78.604971349633 edel = -0.176402D-08 : SOLVER = SUBMAT + RMM3 KI= 30.045917544502 HA= 264.746816503058 XC= -23.850779194205 LO= -555.674241444131 NL= 17.372163636500 EW= 188.755151604643 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1764D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.999137090885D-03 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 9669 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.321352 5.384001 12.039834 -0.000072 0.000000 0.000997 0.000999 !forc 2 11 9.913993 1.794667 32.871462 0.000072 0.000000 -0.000997 0.000999 !forc 3 2 8.438742 5.384001 10.619141 0.000060 0.000000 0.000933 0.000935 !forc 4 12 5.796604 1.794667 34.292155 -0.000060 0.000000 -0.000933 0.000935 !forc 5 3 3.826493 1.794667 9.295229 -0.000021 0.000000 0.000835 0.000835 !forc 6 13 10.408853 5.384001 35.616066 0.000021 0.000000 -0.000835 0.000835 !forc 7 4 10.513275 1.794667 9.122974 -0.000032 0.000000 0.000780 0.000781 !forc 8 14 3.722070 5.384001 35.788322 0.000032 0.000000 -0.000780 0.000781 !forc 9 5 0.064209 1.794667 6.855875 -0.000011 0.000000 0.000522 0.000523 !forc 10 15 -0.123901 5.384001 38.072649 0.000011 0.000000 -0.000522 0.000523 STRESS TENSOR KI 0.0043065265 -0.0000000000 0.0000093880 -0.0000000000 0.0043394494 0.0000000000 0.0000093880 0.0000000000 0.0043876389 STRESS TENSOR G1 -0.0004280931 0.0000000000 -0.0000045815 0.0000000000 -0.0004264149 0.0000000000 -0.0000045815 0.0000000000 -0.0004383296 STRESS TENSOR G2 0.0003033852 -0.0000000000 0.0000030373 -0.0000000000 0.0003033055 -0.0000000000 0.0000030373 -0.0000000000 0.0003095473 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014601361 0.0000000000 -0.0000000000 0.0000000000 -0.0014601361 0.0000000000 -0.0000000000 0.0000000000 -0.0014601361 STRESS TENSOR XC -0.0015848439 0.0000000000 -0.0000015443 0.0000000000 -0.0015832455 0.0000000000 -0.0000015443 0.0000000000 -0.0015889184 STRESS TENSOR LO -0.1159693493 0.0000000000 0.0009948368 0.0000000000 -0.1179994859 0.0000000000 0.0009948368 0.0000000000 0.1115022957 STRESS TENSOR HA 0.0558637045 -0.0000000000 -0.0003123728 -0.0000000000 0.0567098021 -0.0000000000 -0.0003123728 -0.0000000000 -0.0551494501 STRESS TENSOR NL 0.0052835780 -0.0000000000 -0.0000537163 -0.0000000000 0.0052896502 0.0000000000 -0.0000537163 0.0000000000 0.0052522612 STRESS TENSOR EW 0.0520922125 -0.0000000000 -0.0006368946 -0.0000000000 0.0532528873 -0.0000000000 -0.0006368946 -0.0000000000 -0.0644050629 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000081716 -0.0000000000 -0.0000003031 -0.0000000000 0.0000090576 -0.0000000000 -0.0000003031 -0.0000000000 -0.0000012357 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000081716 -0.0000000000 -0.0000003031 -0.0000000000 0.0000090576 -0.0000000000 -0.0000003031 -0.0000000000 -0.0000012357 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.32135213 5.38400056 12.03983412 0.3034168 0.7500000 0.2680939 !ion 2 8.43874183 5.38400056 10.61914117 0.5913146 0.7500000 0.2365831 !ion 3 3.82649274 1.79466685 9.29522943 0.2685441 0.2500000 0.2069922 !ion 4 10.51327523 1.79466685 9.12297400 0.7362984 0.2500000 0.2033376 !ion 5 0.06420877 1.79466685 6.85587537 0.0051289 0.2500000 0.1525971 !ion 6 7.01579853 1.79466685 6.17973959 0.4913607 0.2500000 0.1377344 !ion 7 -0.00068098 5.38400056 4.19939481 0.0003427 0.7500000 0.0934685 !ion 8 7.16203665 5.38400056 3.59719817 0.5013507 0.7500000 0.0802572 !ion 9 3.38595278 5.38400056 1.29958347 0.2369833 0.7500000 0.0290165 !ion 10 10.92182647 5.38400056 1.28619497 0.7641500 0.7500000 0.0289206 !ion 11 9.91399328 1.79466685 32.87146172 0.6965832 0.2500000 0.7319061 !ion 12 5.79660358 1.79466685 34.29215466 0.4086854 0.2500000 0.7634169 !ion 13 10.40885268 5.38400056 35.61606640 0.7314559 0.7500000 0.7930078 !ion 14 3.72207018 5.38400056 35.78832184 0.2637016 0.7500000 0.7966624 !ion 15 -0.12390063 5.38400056 38.07264888 -0.0051289 0.7500000 0.8474029 !ion 16 7.21954688 5.38400056 38.73155625 0.5086393 0.7500000 0.8622656 !ion 17 -0.05901087 1.79466685 40.72912944 -0.0003427 0.2500000 0.9065315 !ion 18 7.07330876 1.79466685 41.31409766 0.4986493 0.2500000 0.9197428 !ion 19 10.84939263 1.79466685 43.61171237 0.7630167 0.2500000 0.9709835 !ion 20 3.31351894 1.79466685 43.62510087 0.2358500 0.2500000 0.9710794 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.06596265 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.010689 0.021896 0.028889 0.076199 0.087550 0.103933 ik = 2 0.034755 0.047885 0.054510 0.104452 0.105849 0.135517 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 13 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.03400 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 36 3 4 11 betar_dot_Psi 0.02500 10 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01400 2 6 7 10 modified_gram_schmidt 0.01100 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00500 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 23 m_CD_hardpart 0.00100 1 11 12 28 m_Force_term_Elocal_and_Epc 0.00100 1 12 13 30 m_CD_wd_chgq 0.00100 1 13 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303417 0.750000 0.268094 4.3214 5.3840 12.0398 1 1 1 !** 2 0.591315 0.750000 0.236583 8.4387 5.3840 10.6191 1 1 1 !** 3 0.268544 0.250000 0.206992 3.8265 1.7947 9.2952 1 1 1 !** 4 0.736298 0.250000 0.203338 10.5133 1.7947 9.1230 1 1 1 !** 5 0.005129 0.250000 0.152597 0.0642 1.7947 6.8559 1 1 1 !** 6 0.491361 0.250000 0.137734 7.0158 1.7947 6.1797 1 1 1 !** 7 0.000343 0.750000 0.093468 -0.0007 5.3840 4.1994 1 1 1 !** 8 0.501351 0.750000 0.080257 7.1620 5.3840 3.5972 1 1 1 !** 9 0.236983 0.750000 0.029016 3.3860 5.3840 1.2996 1 1 1 !** 10 0.764150 0.750000 0.028921 10.9218 5.3840 1.2862 1 1 1 !** 11 0.696583 0.250000 0.731906 9.9140 1.7947 32.8715 1 1 1 !** 12 0.408685 0.250000 0.763417 5.7966 1.7947 34.2922 1 1 1 !** 13 0.731456 0.750000 0.793008 10.4089 5.3840 35.6161 1 1 1 !** 14 0.263702 0.750000 0.796662 3.7221 5.3840 35.7883 1 1 1 !** 15 -0.005129 0.750000 0.847403 -0.1239 5.3840 38.0726 1 1 1 !** 16 0.508639 0.750000 0.862266 7.2195 5.3840 38.7316 1 1 1 !** 17 -0.000343 0.250000 0.906532 -0.0590 1.7947 40.7291 1 1 1 !** 18 0.498649 0.250000 0.919743 7.0733 1.7947 41.3141 1 1 1 !** 19 0.763017 0.250000 0.970984 10.8494 1.7947 43.6117 1 1 1 !** 20 0.235850 0.250000 0.971079 3.3135 1.7947 43.6251 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2950372650 -0.0000000000 -0.0172284163 b_vector -0.0000000000 7.1786674139 -0.0000000000 c_vector -0.0596918544 0.0000000000 44.9285242544 -- stress tensor obtained from iteration_unit_cell 256 -- -0.0000081716 -0.0000000000 -0.0000003031 -0.0000000000 0.0000090576 -0.0000000000 -0.0000003031 -0.0000000000 -0.0000012357 -- current cps and pos -- 4.3213521257 5.3840005604 12.0398341160 0.3034168477 0.7500000000 0.2680938604 8.4387418302 5.3840005604 10.6191411737 0.5913145770 0.7500000000 0.2365830787 3.8264927355 1.7946668535 9.2952294333 0.2685441398 0.2500000000 0.2069922433 10.5132752319 1.7946668535 9.1229739994 0.7362983836 0.2500000000 0.2033376214 0.0642087727 1.7946668535 6.8558753747 0.0051288833 0.2500000000 0.1525971273 7.0157985334 1.7946668535 6.1797395860 0.4913607448 0.2500000000 0.1377344361 -0.0006809796 5.3840005604 4.1993948132 0.0003426593 0.7500000000 0.0934684766 7.1620366504 5.3840005604 3.5971981744 0.5013507287 0.7500000000 0.0802571576 3.3859527761 5.3840005604 1.2995834708 0.2369832802 0.7500000000 0.0290164509 10.9218264661 5.3840005604 1.2861949660 0.7641500045 0.7500000000 0.0289206040 9.9139932849 1.7946668535 32.8714617221 0.6965831523 0.2500000000 0.7319061396 5.7966035804 1.7946668535 34.2921546644 0.4086854230 0.2500000000 0.7634169213 10.4088526751 5.3840005604 35.6160664048 0.7314558602 0.7500000000 0.7930077567 3.7220701787 5.3840005604 35.7883218387 0.2637016164 0.7500000000 0.7966623786 -0.1239006271 5.3840005604 38.0726488797 -0.0051288833 0.7500000000 0.8474028727 7.2195468771 5.3840005604 38.7315562521 0.5086392552 0.7500000000 0.8622655639 -0.0590108748 1.7946668535 40.7291294412 -0.0003426593 0.2500000000 0.9065315234 7.0733087601 1.7946668535 41.3140976637 0.4986492713 0.2500000000 0.9197428424 10.8493926344 1.7946668535 43.6117123673 0.7630167198 0.2500000000 0.9709835491 3.3135189444 1.7946668535 43.6251008721 0.2358499955 0.2500000000 0.9710793960 -- max. stress : 0.0000090576 -- -- force acting on the unit cell -- a_vector -0.0001168077 -0.0000000000 -0.0000043114 b_vector 0.0000000000 0.0000650213 0.0000000000 c_vector -0.0000131297 0.0000000000 -0.0000554987 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0013037596 -0.0000000000 0.0000022723 b_vector 0.0000000000 0.0007930655 0.0000000000 c_vector 0.0000033681 0.0000000000 -0.0076896826 max: 0.0076896826 -- new lattice -- a_vector 14.2937335054 -0.0000000000 -0.0172261440 b_vector -0.0000000000 7.1794604794 -0.0000000000 c_vector -0.0596884863 0.0000000000 44.9208345718 -- new cps and pos -- 4.3209574460 5.3845953596 12.0377732488 0.3034168477 0.7500000000 0.2680938604 8.4379716949 5.3845953596 10.6173232685 0.5913145770 0.7500000000 0.2365830787 3.8261433156 1.7948651199 9.2936383389 0.2685441398 0.2500000000 0.2069922433 10.5123159607 1.7948651199 9.1214120707 0.7362983836 0.2500000000 0.2033376214 0.0642025999 1.7948651199 6.8547019629 0.0051288833 0.2500000000 0.1525971273 7.0151583810 1.7948651199 6.1786815684 0.4913607448 0.2500000000 0.1377344361 -0.0006811115 5.3845953596 4.1986760711 0.0003426593 0.7500000000 0.0934684766 7.1613832799 5.3845953596 3.5965821615 0.5013507287 0.7500000000 0.0802571576 3.3856439046 5.3845953596 1.2993608820 0.2369832802 0.7500000000 0.0290164509 10.9208302956 5.3845953596 1.2859743121 0.7641500045 0.7500000000 0.0289206040 9.9130875731 1.7948651199 32.8658351790 0.6965831523 0.2500000000 0.7319061396 5.7960733241 1.7948651199 34.2862851593 0.4086854230 0.2500000000 0.7634169213 10.4079017034 5.3845953596 35.6099700889 0.7314558602 0.7500000000 0.7930077567 3.7217290584 5.3845953596 35.7821963571 0.2637016164 0.7500000000 0.7966623786 -0.1238910862 5.3845953596 38.0661326089 -0.0051288833 0.7500000000 0.8474028727 7.2188866380 5.3845953596 38.7249268594 0.5086392552 0.7500000000 0.8622655639 -0.0590073748 1.7948651199 40.7221585007 -0.0003426593 0.2500000000 0.9065315234 7.0726617391 1.7948651199 41.3070262663 0.4986492713 0.2500000000 0.9197428424 10.8484011144 1.7948651199 43.6042475458 0.7630167198 0.2500000000 0.9709835491 3.3132147234 1.7948651199 43.6176341157 0.2358499955 0.2500000000 0.9710793960 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4396 0.0000 0.0002 14.2937 -0.0000 -0.0597 0.0000 0.8752 0.0000 -0.0000 7.1795 0.0000 0.0006 -0.0000 0.1399 -0.0172 -0.0000 44.9208 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.29374 a2= 7.17946 a3= 44.92087 a.u. a = 90.00000 b = 90.14518 g = 90.00000 deg. axis angle 19.54643 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4396 0.0000 0.0002 14.2937 -0.0000 -0.0597 0.0000 0.8752 0.0000 -0.0000 7.1795 0.0000 0.0006 -0.0000 0.1399 -0.0172 -0.0000 44.9208 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.320957446 5.384595360 12.037773249 0.000000000 2 8.437971695 5.384595360 10.617323269 0.000000000 3 3.826143316 1.794865120 9.293638339 0.000000000 4 10.512315961 1.794865120 9.121412071 0.000000000 5 0.064202600 1.794865120 6.854701963 0.000000000 6 7.015158381 1.794865120 6.178681568 0.000000000 7 -0.000681112 5.384595360 4.198676071 0.000000000 8 7.161383280 5.384595360 3.596582162 0.000000000 9 3.385643905 5.384595360 1.299360882 0.000000000 10 10.920830296 5.384595360 1.285974312 0.000000000 11 9.913087573 1.794865120 32.865835179 0.000000000 12 5.796073324 1.794865120 34.286285159 0.000000000 13 10.407901703 5.384595360 35.609970089 0.000000000 14 3.721729058 5.384595360 35.782196357 0.000000000 15 -0.123891086 5.384595360 38.066132609 0.000000000 16 7.218886638 5.384595360 38.724926859 0.000000000 17 -0.059007375 1.794865120 40.722158501 0.000000000 18 7.072661739 1.794865120 41.307026266 0.000000000 19 10.848401114 1.794865120 43.604247546 0.000000000 20 3.313214723 1.794865120 43.617634116 0.000000000 === Symmetrized internal coordinates === 1 0.303416848 0.750000000 0.268093860 2 0.591314577 0.750000000 0.236583079 3 0.268544140 0.250000000 0.206992243 4 0.736298384 0.250000000 0.203337621 5 0.005128883 0.250000000 0.152597127 6 0.491360745 0.250000000 0.137734436 7 0.000342659 0.750000000 0.093468477 8 0.501350729 0.750000000 0.080257158 9 0.236983280 0.750000000 0.029016451 10 0.764150005 0.750000000 0.028920604 11 0.696583152 0.250000000 0.731906140 12 0.408685423 0.250000000 0.763416921 13 0.731455860 0.750000000 0.793007757 14 0.263701616 0.750000000 0.796662379 15 -0.005128883 0.750000000 0.847402873 16 0.508639255 0.750000000 0.862265564 17 -0.000342659 0.250000000 0.906531523 18 0.498649271 0.250000000 0.919742842 19 0.763016720 0.250000000 0.970983549 20 0.235849995 0.250000000 0.971079396 === Lattice parameters === a ,b ,c = 14.29374389 7.17946048 44.92087423 Bohr alpha,beta,gamma = 90.00000000 90.14518181 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 3.5897 0.0000 1.0000 0.0000 0.5000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 3.5897 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 58 KNXP,KNYP,KNZP = 19 10 58 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 58 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5001 39845 39845 !pwBS kgp_reduced = 39845 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 39845 !kgp = 39845 !kgp_reduced = 39845 !|| ista_kngp, iend_kngp = 1, 1993, mp_kngp = 1993, kngp = 39845 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 776 n_rGpv = 19 10 58 mmdim = 38 20 116 !pwBS: g_list size = 38 20 116 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 221174336 228918976 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 130852352 130844160 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1098 -0.3282 0.0698 -0.2500 -0.3750 0.5000 0.5000 2 -0.1098 -0.1094 0.0698 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5008 5008 6189 !# JJT(=sum(iba)) = 9953 MEAN GRV = 3.99925085 !# pwbs kg_gamma = 0 ! iba( 1) = 4945, nbase( 4945, 1) = 6189 ! iba( 2) = 5008, nbase( 5008, 2) = 5673 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 1993, mp_kgpm = 1993, kgpm = 39845 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4945 <> !|| ik = 2 iba( 2) = 5008 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002071214927 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2071214927D-02 alf = 2.166667 aamin = 13.000000 ! kg = 39845 newldg = 13249 Ewald sum = 0.188699112269D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 18 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.83300 1 1 2 8 m_XC_cal_potential 0.08900 4 2 3 15 m_ES_Vnonlocal_W 0.03400 8 3 4 13 m_ES_WF_in_Rspace(1) 0.03200 42 4 5 11 betar_dot_Psi 0.03100 12 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 16 evolve_WFs_in_subspace 0.01400 2 8 9 10 modified_gram_schmidt 0.01300 4 9 10 4 m_PP_local_part 0.01300 1 10 11 12 energy_eigen_values 0.01000 4 11 12 22 m_CD_softpart 0.00700 1 12 13 1 m_IS_symm_check_of_pos 0.00100 1 13 14 23 m_CD_hardpart 0.00100 1 14 15 25 m_CD_mix_pulay 0.00100 1 15 16 14 m_ES_sort_eigen_values 0.00100 1 16 17 28 m_Force_term_Elocal_and_Epc 0.00100 1 17 18 30 m_CD_wd_chgq 0.00100 1 18 <> ---- iteration(total, unitcell, ionic, elelctronic) = 9670 257 1 1 ---- TOTAL ENERGY FOR 9670 -TH ITER= -48.744251356062 edel = 0.298607D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.661624142815 HA= 202.671387466680 XC= -21.944756994457 LO= -487.190482578335 NL= 17.359447028166 EW= 188.699112269461 PC= 0.000000000000 EN= -0.000582690392 PHYSICALLY CORRECT ENERGY = -48.743960010866 ### Warning(4202): Number of <> = 1054, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 9670) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05900 23.05 6 1 2 17 decide_correction_vector 0.05300 20.70 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.41 54 3 4 15 m_ES_Vnonlocal_W 0.04200 16.41 8 4 5 20 prepare_Hloc_phi 0.03800 14.84 6 5 6 11 betar_dot_Psi 0.02900 11.33 10 6 7 8 m_XC_cal_potential 0.02400 9.38 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.08 2 8 9 22 m_CD_softpart 0.00800 3.12 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.34 6 10 Total cputime of ( 9670 )-th iteration 0.25600 / 2099.047 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9671 257 1 2 ---- TOTAL ENERGY FOR 9671 -TH ITER= -75.946866684323 edel = -0.272026D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.708155450110 HA= 283.826852361930 XC= -24.219741154872 LO= -577.903552850522 NL= 20.942307239570 EW= 188.699112269461 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 125, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9672 257 1 3 ---- TOTAL ENERGY FOR 9672 -TH ITER= -77.731793802838 edel = -0.178493D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.675374299545 HA= 281.500961298557 XC= -24.378190201290 LO= -574.909928299600 NL= 19.680876830489 EW= 188.699112269461 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9673 257 1 4 ---- TOTAL ENERGY FOR 9673 -TH ITER= -78.191453264342 edel = -0.459659D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.228060255993 HA= 278.201088361360 XC= -24.279148770074 LO= -570.955577330372 NL= 18.915011949290 EW= 188.699112269461 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9674 257 1 5 ---- TOTAL ENERGY FOR 9674 -TH ITER= -78.447435914554 edel = -0.255983D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.307288226706 HA= 274.225533123952 XC= -23.952372971461 LO= -565.345008494654 NL= 17.618011931442 EW= 188.699112269461 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9675 257 1 6 ---- TOTAL ENERGY FOR 9675 -TH ITER= -78.468484640365 edel = -0.210487D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.319917088833 HA= 273.856892516129 XC= -23.954544722757 LO= -564.979635143601 NL= 17.589773351570 EW= 188.699112269461 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9676 257 1 7 ---- TOTAL ENERGY FOR 9676 -TH ITER= -78.516738992149 edel = -0.482544D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.318484290666 HA= 272.124665964035 XC= -23.955764045807 LO= -563.198862678294 NL= 17.495625207790 EW= 188.699112269461 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9677 257 1 8 ---- TOTAL ENERGY FOR 9677 -TH ITER= -78.532648364584 edel = -0.159094D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.269720622075 HA= 271.450672539746 XC= -23.937735553575 LO= -562.462999719253 NL= 17.448581476963 EW= 188.699112269461 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 169, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9678 257 1 9 ---- TOTAL ENERGY FOR 9678 -TH ITER= -78.576069620094 edel = -0.434213D-01 : SOLVER = SUBMAT + RMM3 KI= 30.181025909348 HA= 268.865436893749 XC= -23.902846537683 LO= -559.838325717433 NL= 17.419527562464 EW= 188.699112269461 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1157, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 9678) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.48 8 1 2 11 betar_dot_Psi 0.02900 18.47 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 17.83 36 3 4 8 m_XC_cal_potential 0.02400 15.29 2 4 5 16 evolve_WFs_in_subspace 0.01200 7.64 2 5 6 22 m_CD_softpart 0.00700 4.46 1 6 7 12 energy_eigen_values 0.00600 3.82 2 7 8 10 modified_gram_schmidt 0.00200 1.27 2 8 9 25 m_CD_mix_pulay 0.00100 0.64 1 9 Total cputime of ( 9678 )-th iteration 0.15700 / 2101.000 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9679 257 1 10 ---- TOTAL ENERGY FOR 9679 -TH ITER= -78.589450266453 edel = -0.133806D-01 : SOLVER = SUBMAT + RMM3 KI= 30.123494149292 HA= 267.382810504687 XC= -23.881794739748 LO= -558.307103627395 NL= 17.394031177249 EW= 188.699112269461 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 351, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9680 257 1 11 ---- TOTAL ENERGY FOR 9680 -TH ITER= -78.591996375696 edel = -0.254611D-02 : SOLVER = SUBMAT + RMM3 KI= 30.141738943439 HA= 267.501877465858 XC= -23.889030606245 LO= -558.456946231478 NL= 17.411251783270 EW= 188.699112269461 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2973, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9681 257 1 12 ---- TOTAL ENERGY FOR 9681 -TH ITER= -78.595985405505 edel = -0.398903D-02 : SOLVER = SUBMAT + RMM3 KI= 30.140346259380 HA= 266.529319241893 XC= -23.888053626323 LO= -557.494834250274 NL= 17.418124700358 EW= 188.699112269461 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3356, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9682 257 1 13 ---- TOTAL ENERGY FOR 9682 -TH ITER= -78.602438329259 edel = -0.645292D-02 : SOLVER = SUBMAT + RMM3 KI= 30.104469054695 HA= 265.464960031181 XC= -23.873417553372 LO= -556.401524196155 NL= 17.403962064931 EW= 188.699112269461 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3847, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9683 257 1 14 ---- TOTAL ENERGY FOR 9683 -TH ITER= -78.602731932163 edel = -0.293603D-03 : SOLVER = SUBMAT + RMM3 KI= 30.054874767117 HA= 264.178338323663 XC= -23.852456691652 LO= -555.060737164984 NL= 17.378136564232 EW= 188.699112269461 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3497, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9684 257 1 15 ---- TOTAL ENERGY FOR 9684 -TH ITER= -78.604197091625 edel = -0.146516D-02 : SOLVER = SUBMAT + RMM3 KI= 30.046776890699 HA= 264.263191045926 XC= -23.850694624877 LO= -555.129996742501 NL= 17.367414069667 EW= 188.699112269461 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1427, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9685 257 1 16 ---- TOTAL ENERGY FOR 9685 -TH ITER= -78.604820361332 edel = -0.623270D-03 : SOLVER = SUBMAT + RMM3 KI= 30.053998494514 HA= 264.829300109410 XC= -23.853689701610 LO= -555.705813945860 NL= 17.372272412753 EW= 188.699112269461 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 747, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9686 257 1 17 ---- TOTAL ENERGY FOR 9686 -TH ITER= -78.604906693274 edel = -0.863319D-04 : SOLVER = SUBMAT + RMM3 KI= 30.051727635679 HA= 264.809482883687 XC= -23.853080707873 LO= -555.683890698610 NL= 17.371741924383 EW= 188.699112269461 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9687 257 1 18 ---- TOTAL ENERGY FOR 9687 -TH ITER= -78.604914795028 edel = -0.810175D-05 : SOLVER = SUBMAT + RMM3 KI= 30.050519741983 HA= 264.830958326382 XC= -23.852791474417 LO= -555.705217386312 NL= 17.372503727876 EW= 188.699112269461 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 9687) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 24.54 8 1 2 8 m_XC_cal_potential 0.03000 18.40 2 2 3 11 betar_dot_Psi 0.03000 18.40 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02600 15.95 36 4 5 16 evolve_WFs_in_subspace 0.01300 7.98 2 5 6 22 m_CD_softpart 0.00700 4.29 1 6 7 12 energy_eigen_values 0.00400 2.45 2 7 8 10 modified_gram_schmidt 0.00200 1.23 2 8 9 23 m_CD_hardpart 0.00100 0.61 1 9 10 25 m_CD_mix_pulay 0.00100 0.61 1 10 Total cputime of ( 9687 )-th iteration 0.16300 / 2102.418 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9688 257 1 19 ---- TOTAL ENERGY FOR 9688 -TH ITER= -78.604944215398 edel = -0.294204D-04 : SOLVER = SUBMAT + RMM3 KI= 30.049229697110 HA= 264.792478924586 XC= -23.852223956018 LO= -555.666156870395 NL= 17.372615719859 EW= 188.699112269461 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9689 257 1 20 ---- TOTAL ENERGY FOR 9689 -TH ITER= -78.604966444182 edel = -0.222288D-04 : SOLVER = SUBMAT + RMM3 KI= 30.048195054695 HA= 264.705391023673 XC= -23.851696715195 LO= -555.578931080537 NL= 17.372963003722 EW= 188.699112269461 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 9689) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 26.11 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02800 17.83 36 2 3 11 betar_dot_Psi 0.02800 17.83 10 3 4 8 m_XC_cal_potential 0.02400 15.29 2 4 5 16 evolve_WFs_in_subspace 0.01200 7.64 2 5 6 22 m_CD_softpart 0.00700 4.46 1 6 7 12 energy_eigen_values 0.00600 3.82 2 7 8 10 modified_gram_schmidt 0.00200 1.27 2 8 9 25 m_CD_mix_pulay 0.00100 0.64 1 9 Total cputime of ( 9689 )-th iteration 0.15700 / 2102.738 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9690 257 1 21 ---- TOTAL ENERGY FOR 9690 -TH ITER= -78.604968146451 edel = -0.170227D-05 : SOLVER = SUBMAT + RMM3 KI= 30.047487082778 HA= 264.676901024557 XC= -23.851421776495 LO= -555.549531888176 NL= 17.372485141425 EW= 188.699112269461 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9691 257 1 22 ---- TOTAL ENERGY FOR 9691 -TH ITER= -78.604968848671 edel = -0.702220D-06 : SOLVER = SUBMAT + RMM3 KI= 30.047431323978 HA= 264.675693558352 XC= -23.851385004079 LO= -555.548175461281 NL= 17.372354464898 EW= 188.699112269461 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9692 257 1 23 ---- TOTAL ENERGY FOR 9692 -TH ITER= -78.604969374213 edel = -0.525542D-06 : SOLVER = SUBMAT + RMM3 KI= 30.047463216866 HA= 264.677804367924 XC= -23.851406514394 LO= -555.550354949729 NL= 17.372412235659 EW= 188.699112269461 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9693 257 1 24 ---- TOTAL ENERGY FOR 9693 -TH ITER= -78.604969643233 edel = -0.269020D-06 : SOLVER = SUBMAT + RMM3 KI= 30.047563476898 HA= 264.682515806229 XC= -23.851450348845 LO= -555.555228676828 NL= 17.372517829853 EW= 188.699112269461 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9694 257 1 25 ---- TOTAL ENERGY FOR 9694 -TH ITER= -78.604969776477 edel = -0.133244D-06 : SOLVER = SUBMAT + RMM3 KI= 30.047546434332 HA= 264.683090971885 XC= -23.851444550057 LO= -555.555786949247 NL= 17.372512047149 EW= 188.699112269461 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9695 257 1 26 ---- TOTAL ENERGY FOR 9695 -TH ITER= -78.604969845816 edel = -0.693391D-07 : SOLVER = SUBMAT + RMM3 KI= 30.047692244510 HA= 264.692231642308 XC= -23.851501542364 LO= -555.565095274232 NL= 17.372590814501 EW= 188.699112269461 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9696 257 1 27 ---- TOTAL ENERGY FOR 9696 -TH ITER= -78.604969901231 edel = -0.554156D-07 : SOLVER = SUBMAT + RMM3 KI= 30.047652036536 HA= 264.690824706364 XC= -23.851485308461 LO= -555.563636652219 NL= 17.372563047088 EW= 188.699112269461 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9697 257 1 28 ---- TOTAL ENERGY FOR 9697 -TH ITER= -78.604969924940 edel = -0.237088D-07 : SOLVER = SUBMAT + RMM3 KI= 30.047588256964 HA= 264.688503362501 XC= -23.851461027547 LO= -555.561247617262 NL= 17.372534830943 EW= 188.699112269461 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9698 257 1 29 ---- TOTAL ENERGY FOR 9698 -TH ITER= -78.604969944699 edel = -0.197589D-07 : SOLVER = SUBMAT + RMM3 KI= 30.047592431552 HA= 264.688367762588 XC= -23.851462884877 LO= -555.561122744638 NL= 17.372543221215 EW= 188.699112269461 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9699 257 1 30 ---- TOTAL ENERGY FOR 9699 -TH ITER= -78.604969949705 edel = -0.500577D-08 : SOLVER = SUBMAT + RMM3 KI= 30.047592028638 HA= 264.688211238380 XC= -23.851462645757 LO= -555.560965947083 NL= 17.372543106657 EW= 188.699112269461 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9700 257 1 31 ---- TOTAL ENERGY FOR 9700 -TH ITER= -78.604969952391 edel = -0.268602D-08 : SOLVER = SUBMAT + RMM3 KI= 30.047598272239 HA= 264.688575424856 XC= -23.851464904634 LO= -555.561338679500 NL= 17.372547665187 EW= 188.699112269461 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9701 257 1 32 ---- TOTAL ENERGY FOR 9701 -TH ITER= -78.604969953979 edel = -0.158839D-08 : SOLVER = SUBMAT + RMM3 KI= 30.047594912654 HA= 264.688454496612 XC= -23.851463589496 LO= -555.561215265873 NL= 17.372547222663 EW= 188.699112269461 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1588D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 9701 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.320957 5.384595 12.037773 -0.000076 0.000000 0.000979 0.000982 !forc 2 11 9.913088 1.794865 32.865835 0.000076 0.000000 -0.000979 0.000982 !forc 3 2 8.437972 5.384595 10.617323 0.000072 0.000000 0.000921 0.000924 !forc 4 12 5.796073 1.794865 34.286285 -0.000072 0.000000 -0.000921 0.000924 !forc 5 3 3.826143 1.794865 9.293638 -0.000024 0.000000 0.000876 0.000876 !forc 6 13 10.407902 5.384595 35.609970 0.000024 0.000000 -0.000876 0.000876 !forc 7 4 10.512316 1.794865 9.121412 -0.000051 0.000000 0.000815 0.000816 !forc 8 14 3.721729 5.384595 35.782196 0.000051 0.000000 -0.000815 0.000816 !forc 9 5 0.064203 1.794865 6.854702 -0.000012 0.000000 0.000497 0.000497 !forc 10 15 -0.123891 5.384595 38.066133 0.000012 0.000000 -0.000497 0.000497 STRESS TENSOR KI 0.0043075366 -0.0000000000 0.0000094059 -0.0000000000 0.0043399849 -0.0000000000 0.0000094059 -0.0000000000 0.0043888011 STRESS TENSOR G1 -0.0004281450 0.0000000000 -0.0000045804 0.0000000000 -0.0004264707 0.0000000000 -0.0000045804 0.0000000000 -0.0004384062 STRESS TENSOR G2 0.0003034224 -0.0000000000 0.0000030365 -0.0000000000 0.0003033467 -0.0000000000 0.0000030365 -0.0000000000 0.0003096020 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014604031 0.0000000000 0.0000000000 0.0000000000 -0.0014604031 0.0000000000 -0.0000000000 0.0000000000 -0.0014604031 STRESS TENSOR XC -0.0015851257 0.0000000000 -0.0000015439 0.0000000000 -0.0015835271 0.0000000000 -0.0000015439 0.0000000000 -0.0015892074 STRESS TENSOR LO -0.1159651161 -0.0000000000 0.0009947363 -0.0000000000 -0.1179922433 0.0000000000 0.0009947363 0.0000000000 0.1114983589 STRESS TENSOR HA 0.0558601103 0.0000000000 -0.0003123267 0.0000000000 0.0567055723 -0.0000000000 -0.0003123267 -0.0000000000 -0.0551472927 STRESS TENSOR NL 0.0052847945 0.0000000000 -0.0000537196 0.0000000000 0.0052904603 -0.0000000000 -0.0000537196 -0.0000000000 0.0052531582 STRESS TENSOR EW 0.0520901486 0.0000000000 -0.0006368691 0.0000000000 0.0532485545 -0.0000000000 -0.0006368691 -0.0000000000 -0.0644046031 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000076519 0.0000000000 -0.0000003171 0.0000000000 0.0000088016 0.0000000000 -0.0000003171 0.0000000000 -0.0000007848 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000076519 0.0000000000 -0.0000003171 0.0000000000 0.0000088016 0.0000000000 -0.0000003171 0.0000000000 -0.0000007848 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.32095745 5.38459536 12.03777325 0.3034168 0.7500000 0.2680939 !ion 2 8.43797169 5.38459536 10.61732327 0.5913146 0.7500000 0.2365831 !ion 3 3.82614332 1.79486512 9.29363834 0.2685441 0.2500000 0.2069922 !ion 4 10.51231596 1.79486512 9.12141207 0.7362984 0.2500000 0.2033376 !ion 5 0.06420260 1.79486512 6.85470196 0.0051289 0.2500000 0.1525971 !ion 6 7.01515838 1.79486512 6.17868157 0.4913607 0.2500000 0.1377344 !ion 7 -0.00068111 5.38459536 4.19867607 0.0003427 0.7500000 0.0934685 !ion 8 7.16138328 5.38459536 3.59658216 0.5013507 0.7500000 0.0802572 !ion 9 3.38564390 5.38459536 1.29936088 0.2369833 0.7500000 0.0290165 !ion 10 10.92083030 5.38459536 1.28597431 0.7641500 0.7500000 0.0289206 !ion 11 9.91308757 1.79486512 32.86583518 0.6965832 0.2500000 0.7319061 !ion 12 5.79607332 1.79486512 34.28628516 0.4086854 0.2500000 0.7634169 !ion 13 10.40790170 5.38459536 35.60997009 0.7314559 0.7500000 0.7930078 !ion 14 3.72172906 5.38459536 35.78219636 0.2637016 0.7500000 0.7966624 !ion 15 -0.12389109 5.38459536 38.06613261 -0.0051289 0.7500000 0.8474029 !ion 16 7.21888664 5.38459536 38.72492686 0.5086393 0.7500000 0.8622656 !ion 17 -0.05900737 1.79486512 40.72215850 -0.0003427 0.2500000 0.9065315 !ion 18 7.07266174 1.79486512 41.30702627 0.4986493 0.2500000 0.9197428 !ion 19 10.84840111 1.79486512 43.60424755 0.7630167 0.2500000 0.9709835 !ion 20 3.31321472 1.79486512 43.61763412 0.2358500 0.2500000 0.9710794 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.06681641 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.010725 0.021934 0.028935 0.076240 0.087601 0.103984 ik = 2 0.034797 0.047932 0.054554 0.104476 0.105864 0.135474 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.04200 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 36 3 4 11 betar_dot_Psi 0.02700 10 4 5 26 m_Force_term_drv_of_flmt 0.01400 1 5 6 16 evolve_WFs_in_subspace 0.01200 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00600 2 8 9 10 modified_gram_schmidt 0.00200 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 23 m_CD_hardpart 0.00100 1 11 12 28 m_Force_term_Elocal_and_Epc 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303417 0.750000 0.268094 4.3210 5.3846 12.0378 1 1 1 !** 2 0.591315 0.750000 0.236583 8.4380 5.3846 10.6173 1 1 1 !** 3 0.268544 0.250000 0.206992 3.8261 1.7949 9.2936 1 1 1 !** 4 0.736298 0.250000 0.203338 10.5123 1.7949 9.1214 1 1 1 !** 5 0.005129 0.250000 0.152597 0.0642 1.7949 6.8547 1 1 1 !** 6 0.491361 0.250000 0.137734 7.0152 1.7949 6.1787 1 1 1 !** 7 0.000343 0.750000 0.093468 -0.0007 5.3846 4.1987 1 1 1 !** 8 0.501351 0.750000 0.080257 7.1614 5.3846 3.5966 1 1 1 !** 9 0.236983 0.750000 0.029016 3.3856 5.3846 1.2994 1 1 1 !** 10 0.764150 0.750000 0.028921 10.9208 5.3846 1.2860 1 1 1 !** 11 0.696583 0.250000 0.731906 9.9131 1.7949 32.8658 1 1 1 !** 12 0.408685 0.250000 0.763417 5.7961 1.7949 34.2863 1 1 1 !** 13 0.731456 0.750000 0.793008 10.4079 5.3846 35.6100 1 1 1 !** 14 0.263702 0.750000 0.796662 3.7217 5.3846 35.7822 1 1 1 !** 15 -0.005129 0.750000 0.847403 -0.1239 5.3846 38.0661 1 1 1 !** 16 0.508639 0.750000 0.862266 7.2189 5.3846 38.7249 1 1 1 !** 17 -0.000343 0.250000 0.906532 -0.0590 1.7949 40.7222 1 1 1 !** 18 0.498649 0.250000 0.919743 7.0727 1.7949 41.3070 1 1 1 !** 19 0.763017 0.250000 0.970984 10.8484 1.7949 43.6042 1 1 1 !** 20 0.235850 0.250000 0.971079 3.3132 1.7949 43.6176 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2937335054 -0.0000000000 -0.0172261440 b_vector -0.0000000000 7.1794604794 -0.0000000000 c_vector -0.0596884863 0.0000000000 44.9208345718 -- stress tensor obtained from iteration_unit_cell 257 -- -0.0000076519 0.0000000000 -0.0000003171 0.0000000000 0.0000088016 0.0000000000 -0.0000003171 0.0000000000 -0.0000007848 -- current cps and pos -- 4.3209574460 5.3845953596 12.0377732488 0.3034168477 0.7500000000 0.2680938604 8.4379716949 5.3845953596 10.6173232685 0.5913145770 0.7500000000 0.2365830787 3.8261433156 1.7948651199 9.2936383389 0.2685441398 0.2500000000 0.2069922433 10.5123159607 1.7948651199 9.1214120707 0.7362983836 0.2500000000 0.2033376214 0.0642025999 1.7948651199 6.8547019629 0.0051288833 0.2500000000 0.1525971273 7.0151583810 1.7948651199 6.1786815684 0.4913607448 0.2500000000 0.1377344361 -0.0006811115 5.3845953596 4.1986760711 0.0003426593 0.7500000000 0.0934684766 7.1613832799 5.3845953596 3.5965821615 0.5013507287 0.7500000000 0.0802571576 3.3856439046 5.3845953596 1.2993608820 0.2369832802 0.7500000000 0.0290164509 10.9208302956 5.3845953596 1.2859743121 0.7641500045 0.7500000000 0.0289206040 9.9130875731 1.7948651199 32.8658351790 0.6965831523 0.2500000000 0.7319061396 5.7960733241 1.7948651199 34.2862851593 0.4086854230 0.2500000000 0.7634169213 10.4079017034 5.3845953596 35.6099700889 0.7314558602 0.7500000000 0.7930077567 3.7217290584 5.3845953596 35.7821963571 0.2637016164 0.7500000000 0.7966623786 -0.1238910862 5.3845953596 38.0661326089 -0.0051288833 0.7500000000 0.8474028727 7.2188866380 5.3845953596 38.7249268594 0.5086392552 0.7500000000 0.8622655639 -0.0590073748 1.7948651199 40.7221585007 -0.0003426593 0.2500000000 0.9065315234 7.0726617391 1.7948651199 41.3070262663 0.4986492713 0.2500000000 0.9197428424 10.8484011144 1.7948651199 43.6042475458 0.7630167198 0.2500000000 0.9709835491 3.3132147234 1.7948651199 43.6176341157 0.2358499955 0.2500000000 0.9710793960 -- max. stress : 0.0000088016 -- -- force acting on the unit cell -- a_vector -0.0001093693 -0.0000000000 -0.0000045183 b_vector 0.0000000000 0.0000631910 0.0000000000 c_vector -0.0000137855 0.0000000000 -0.0000352341 !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0010979590 -0.0000000000 -0.0000037510 b_vector 0.0000000000 0.0006652439 0.0000000000 c_vector -0.0000141172 0.0000000000 -0.0057681888 max: 0.0057681888 -- new lattice -- a_vector 14.2926355464 -0.0000000000 -0.0172298951 b_vector -0.0000000000 7.1801257233 -0.0000000000 c_vector -0.0597026035 0.0000000000 44.9150663830 -- new cps and pos -- 4.3206205220 5.3850942925 12.0362256946 0.3034168477 0.7500000000 0.2680938604 8.4373191159 5.3850942925 10.6159563946 0.5913145770 0.7500000000 0.2365830787 3.8258455430 1.7950314308 9.2924433612 0.2685441398 0.2500000000 0.2069922433 10.5115046647 1.7950314308 9.1202364190 0.7362983836 0.2500000000 0.2033376214 0.0641948143 1.7950314308 6.8538217346 0.0051288833 0.2500000000 0.1525971273 7.0146169427 1.7950314308 6.1778852471 0.4913607448 0.2500000000 0.1377344361 -0.0006828073 5.3850942925 4.1981369260 0.0003426593 0.7500000000 0.0934684766 7.1608316844 5.3850942925 3.5961173425 0.5013507287 0.7500000000 0.0802571576 3.3853832971 5.3850942925 1.2991926207 0.2369832802 0.7500000000 0.0290164509 10.9199908820 5.3850942925 1.2858046262 0.7641500045 0.7500000000 0.0289206040 9.9123124209 1.7950314308 32.8616107933 0.6965831523 0.2500000000 0.7319061396 5.7956138270 1.7950314308 34.2818800934 0.4086854230 0.2500000000 0.7634169213 10.4070873999 5.3850942925 35.6053931267 0.7314558602 0.7500000000 0.7930077567 3.7214282782 5.3850942925 35.7776000689 0.2637016164 0.7500000000 0.7966623786 -0.1238974178 5.3850942925 38.0612446484 -0.0051288833 0.7500000000 0.8474028727 7.2183160002 5.3850942925 38.7199512409 0.5086392552 0.7500000000 0.8622655639 -0.0590197962 1.7950314308 40.7169294570 -0.0003426593 0.2500000000 0.9065315234 7.0721012585 1.7950314308 41.3017191455 0.4986492713 0.2500000000 0.9197428424 10.8475496458 1.7950314308 43.5986438673 0.7630167198 0.2500000000 0.9709835491 3.3129420609 1.7950314308 43.6120318617 0.2358499955 0.2500000000 0.9710793960 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4396 0.0000 0.0002 14.2926 -0.0000 -0.0597 0.0000 0.8751 0.0000 -0.0000 7.1801 0.0000 0.0006 -0.0000 0.1399 -0.0172 -0.0000 44.9151 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.29265 a2= 7.18013 a3= 44.91511 a.u. a = 90.00000 b = 90.14523 g = 90.00000 deg. axis angle 19.54797 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4396 0.0000 0.0002 14.2926 -0.0000 -0.0597 0.0000 0.8751 0.0000 -0.0000 7.1801 0.0000 0.0006 -0.0000 0.1399 -0.0172 -0.0000 44.9151 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.320620522 5.385094292 12.036225695 0.000000000 2 8.437319116 5.385094292 10.615956395 0.000000000 3 3.825845543 1.795031431 9.292443361 0.000000000 4 10.511504665 1.795031431 9.120236419 0.000000000 5 0.064194814 1.795031431 6.853821735 0.000000000 6 7.014616943 1.795031431 6.177885247 0.000000000 7 -0.000682807 5.385094292 4.198136926 0.000000000 8 7.160831684 5.385094292 3.596117342 0.000000000 9 3.385383297 5.385094292 1.299192621 0.000000000 10 10.919990882 5.385094292 1.285804626 0.000000000 11 9.912312421 1.795031431 32.861610793 0.000000000 12 5.795613827 1.795031431 34.281880093 0.000000000 13 10.407087400 5.385094292 35.605393127 0.000000000 14 3.721428278 5.385094292 35.777600069 0.000000000 15 -0.123897418 5.385094292 38.061244648 0.000000000 16 7.218316000 5.385094292 38.719951241 0.000000000 17 -0.059019796 1.795031431 40.716929457 0.000000000 18 7.072101259 1.795031431 41.301719145 0.000000000 19 10.847549646 1.795031431 43.598643867 0.000000000 20 3.312942061 1.795031431 43.612031862 0.000000000 === Symmetrized internal coordinates === 1 0.303416848 0.750000000 0.268093860 2 0.591314577 0.750000000 0.236583079 3 0.268544140 0.250000000 0.206992243 4 0.736298384 0.250000000 0.203337621 5 0.005128883 0.250000000 0.152597127 6 0.491360745 0.250000000 0.137734436 7 0.000342659 0.750000000 0.093468477 8 0.501350729 0.750000000 0.080257158 9 0.236983280 0.750000000 0.029016451 10 0.764150005 0.750000000 0.028920604 11 0.696583152 0.250000000 0.731906140 12 0.408685423 0.250000000 0.763416921 13 0.731455860 0.750000000 0.793007757 14 0.263701616 0.750000000 0.796662379 15 -0.005128883 0.750000000 0.847402873 16 0.508639255 0.750000000 0.862265564 17 -0.000342659 0.250000000 0.906531523 18 0.498649271 0.250000000 0.919742842 19 0.763016720 0.250000000 0.970983549 20 0.235849995 0.250000000 0.971079396 === Lattice parameters === a ,b ,c = 14.29264593 7.18012572 44.91510606 Bohr alpha,beta,gamma = 90.00000000 90.14522994 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 3.5901 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 3.5901 -0.0000 -1.0000 -0.0000 0.5000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 58 KNXP,KNYP,KNZP = 19 10 58 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 58 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5001 39841 39841 !pwBS kgp_reduced = 39841 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 39841 !kgp = 39841 !kgp_reduced = 39841 !|| ista_kngp, iend_kngp = 1, 1993, mp_kngp = 1993, kngp = 39841 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 776 n_rGpv = 19 10 58 mmdim = 38 20 116 !pwBS: g_list size = 38 20 116 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 155414528 130745088 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 207387904 207426304 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1098 -0.3282 0.0698 -0.2500 -0.3750 0.5000 0.5000 2 -0.1098 -0.1094 0.0698 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5008 5008 6189 !# JJT(=sum(iba)) = 9953 MEAN GRV = 3.99953692 !# pwbs kg_gamma = 0 ! iba( 1) = 4945, nbase( 4945, 1) = 6189 ! iba( 2) = 5008, nbase( 5008, 2) = 5671 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 1993, mp_kgpm = 1993, kgpm = 39841 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4945 <> !|| ik = 2 iba( 2) = 5008 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002071448115 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2071448115D-02 alf = 2.166667 aamin = 13.000000 ! kg = 39841 newldg = 13249 Ewald sum = 0.188656688883D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 16 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.84000 1 1 2 8 m_XC_cal_potential 0.08700 4 2 3 15 m_ES_Vnonlocal_W 0.04200 8 3 4 13 m_ES_WF_in_Rspace(1) 0.03300 42 4 5 11 betar_dot_Psi 0.03300 12 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 4 m_PP_local_part 0.01400 1 7 8 26 m_Force_term_drv_of_flmt 0.01400 1 8 9 16 evolve_WFs_in_subspace 0.01200 2 9 10 12 energy_eigen_values 0.01100 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00400 4 12 13 23 m_CD_hardpart 0.00100 1 13 14 25 m_CD_mix_pulay 0.00100 1 14 15 1 m_IS_symm_check_of_pos 0.00100 1 15 16 28 m_Force_term_Elocal_and_Epc 0.00100 1 16 <> ---- iteration(total, unitcell, ionic, elelctronic) = 9702 258 1 1 ---- TOTAL ENERGY FOR 9702 -TH ITER= -48.761103630000 edel = 0.298439D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.690449447065 HA= 202.614800136921 XC= -21.958543992225 LO= -487.196327653054 NL= 17.431829547931 EW= 188.656688883363 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1012, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 9702) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05700 22.27 6 1 2 17 decide_correction_vector 0.05400 21.09 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 16.80 54 3 4 15 m_ES_Vnonlocal_W 0.04000 15.62 8 4 5 20 prepare_Hloc_phi 0.04000 15.62 6 5 6 11 betar_dot_Psi 0.02900 11.33 10 6 7 8 m_XC_cal_potential 0.02400 9.38 2 7 8 16 evolve_WFs_in_subspace 0.01200 4.69 2 8 9 22 m_CD_softpart 0.00700 2.73 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.34 6 10 Total cputime of ( 9702 )-th iteration 0.25600 / 2105.927 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9703 258 1 2 ---- TOTAL ENERGY FOR 9703 -TH ITER= -75.948040166234 edel = -0.271869D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.700205707547 HA= 283.752671127286 XC= -24.216001779861 LO= -577.756643082476 NL= 20.915038977907 EW= 188.656688883363 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 100, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9704 258 1 3 ---- TOTAL ENERGY FOR 9704 -TH ITER= -77.714257402976 edel = -0.176622D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.673260737324 HA= 281.851659424974 XC= -24.377730389767 LO= -575.192368538951 NL= 19.674232480080 EW= 188.656688883363 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9705 258 1 4 ---- TOTAL ENERGY FOR 9705 -TH ITER= -78.182549542558 edel = -0.468292D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.229325479788 HA= 278.415343347625 XC= -24.279653120736 LO= -571.116686859839 NL= 18.912432727241 EW= 188.656688883363 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9706 258 1 5 ---- TOTAL ENERGY FOR 9706 -TH ITER= -78.449999636527 edel = -0.267450D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.307258744578 HA= 274.103244999582 XC= -23.952516330023 LO= -565.182450496537 NL= 17.617774562510 EW= 188.656688883363 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9707 258 1 6 ---- TOTAL ENERGY FOR 9707 -TH ITER= -78.472253890753 edel = -0.222543D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.320610326918 HA= 273.689405172110 XC= -23.954977924798 LO= -564.774458775241 NL= 17.590478426896 EW= 188.656688883363 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9708 258 1 7 ---- TOTAL ENERGY FOR 9708 -TH ITER= -78.513639658580 edel = -0.413858D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.320864540146 HA= 272.216800942605 XC= -23.956524991659 LO= -563.246310522396 NL= 17.494841489361 EW= 188.656688883363 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9709 258 1 8 ---- TOTAL ENERGY FOR 9709 -TH ITER= -78.527927652427 edel = -0.142880D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.282309428698 HA= 271.624020893043 XC= -23.942172917020 LO= -562.605304049896 NL= 17.456530109385 EW= 188.656688883363 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 6, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9710 258 1 9 ---- TOTAL ENERGY FOR 9710 -TH ITER= -78.571635611214 edel = -0.437080D-01 : SOLVER = SUBMAT + RMM3 KI= 30.195315036743 HA= 269.165649509770 XC= -23.908021208338 LO= -560.111222583304 NL= 17.429954750553 EW= 188.656688883363 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1119, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 9710) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.64 8 1 2 11 betar_dot_Psi 0.02800 17.95 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 17.31 36 3 4 8 m_XC_cal_potential 0.02400 15.38 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.33 2 5 6 22 m_CD_softpart 0.00700 4.49 1 6 7 12 energy_eigen_values 0.00500 3.21 2 7 8 10 modified_gram_schmidt 0.00200 1.28 2 8 9 23 m_CD_hardpart 0.00100 0.64 1 9 Total cputime of ( 9710 )-th iteration 0.15600 / 2107.890 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9711 258 1 10 ---- TOTAL ENERGY FOR 9711 -TH ITER= -78.587448539759 edel = -0.158129D-01 : SOLVER = SUBMAT + RMM3 KI= 30.129952485161 HA= 267.515844790987 XC= -23.884106666594 LO= -558.403095747898 NL= 17.397267715222 EW= 188.656688883363 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 395, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9712 258 1 11 ---- TOTAL ENERGY FOR 9712 -TH ITER= -78.591788943358 edel = -0.434040D-02 : SOLVER = SUBMAT + RMM3 KI= 30.142420101628 HA= 267.474451882822 XC= -23.889237463958 LO= -558.386483272615 NL= 17.410370925402 EW= 188.656688883363 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3139, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9713 258 1 12 ---- TOTAL ENERGY FOR 9713 -TH ITER= -78.596489818221 edel = -0.470087D-02 : SOLVER = SUBMAT + RMM3 KI= 30.135717637345 HA= 266.290337173915 XC= -23.886324875626 LO= -557.205447466191 NL= 17.412538828972 EW= 188.656688883363 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3544, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9714 258 1 13 ---- TOTAL ENERGY FOR 9714 -TH ITER= -78.602492419599 edel = -0.600260D-02 : SOLVER = SUBMAT + RMM3 KI= 30.102687927679 HA= 265.225654963549 XC= -23.872884370343 LO= -556.116692785758 NL= 17.402052961912 EW= 188.656688883363 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3639, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9715 258 1 14 ---- TOTAL ENERGY FOR 9715 -TH ITER= -78.602406566228 edel = 0.858534D-04 : SOLVER = SUBMAT + RMM3 KI= 30.060665128956 HA= 264.193823813813 XC= -23.854659315017 LO= -555.042283468072 NL= 17.383358390728 EW= 188.656688883363 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3517, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9716 258 1 15 ---- TOTAL ENERGY FOR 9716 -TH ITER= -78.603637852042 edel = -0.123129D-02 : SOLVER = SUBMAT + RMM3 KI= 30.050493607665 HA= 264.138069835717 XC= -23.852016292961 LO= -554.969822814524 NL= 17.372948928698 EW= 188.656688883363 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1208, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9717 258 1 16 ---- TOTAL ENERGY FOR 9717 -TH ITER= -78.604723123238 edel = -0.108527D-02 : SOLVER = SUBMAT + RMM3 KI= 30.059881087386 HA= 264.899811665062 XC= -23.855898016323 LO= -555.741046445515 NL= 17.375839702789 EW= 188.656688883363 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 982, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9718 258 1 17 ---- TOTAL ENERGY FOR 9718 -TH ITER= -78.604826891747 edel = -0.103769D-03 : SOLVER = SUBMAT + RMM3 KI= 30.055968967896 HA= 264.878232007271 XC= -23.854638218942 LO= -555.714568902227 NL= 17.373490370890 EW= 188.656688883363 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9719 258 1 18 ---- TOTAL ENERGY FOR 9719 -TH ITER= -78.604878355192 edel = -0.514634D-04 : SOLVER = SUBMAT + RMM3 KI= 30.053809834787 HA= 264.846648218306 XC= -23.854089746446 LO= -555.681606505970 NL= 17.373670960768 EW= 188.656688883363 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9720 258 1 19 ---- TOTAL ENERGY FOR 9720 -TH ITER= -78.604928225078 edel = -0.498699D-04 : SOLVER = SUBMAT + RMM3 KI= 30.051202467976 HA= 264.784769480542 XC= -23.853027858142 LO= -555.617324577773 NL= 17.372763378955 EW= 188.656688883363 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9721 258 1 20 ---- TOTAL ENERGY FOR 9721 -TH ITER= -78.604970134602 edel = -0.419095D-04 : SOLVER = SUBMAT + RMM3 KI= 30.049627069053 HA= 264.668001152176 XC= -23.852273393302 LO= -555.500299912390 NL= 17.373286066498 EW= 188.656688883363 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9722 258 1 21 ---- TOTAL ENERGY FOR 9722 -TH ITER= -78.604969296581 edel = 0.838020D-06 : SOLVER = SUBMAT + RMM3 KI= 30.048085200190 HA= 264.609235309292 XC= -23.851665484146 LO= -555.439709563430 NL= 17.372396358150 EW= 188.656688883363 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9723 258 1 22 ---- TOTAL ENERGY FOR 9723 -TH ITER= -78.604975376347 edel = -0.607977D-05 : SOLVER = SUBMAT + RMM3 KI= 30.048825398903 HA= 264.635031239655 XC= -23.851956377773 LO= -555.466323845861 NL= 17.372759325365 EW= 188.656688883363 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9724 258 1 23 ---- TOTAL ENERGY FOR 9724 -TH ITER= -78.604975791909 edel = -0.415562D-06 : SOLVER = SUBMAT + RMM3 KI= 30.048801332487 HA= 264.634668559555 XC= -23.851947290105 LO= -555.465878601933 NL= 17.372691324724 EW= 188.656688883363 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9725 258 1 24 ---- TOTAL ENERGY FOR 9725 -TH ITER= -78.604976262198 edel = -0.470289D-06 : SOLVER = SUBMAT + RMM3 KI= 30.048871297379 HA= 264.639123965958 XC= -23.851977777207 LO= -555.470445589823 NL= 17.372762958132 EW= 188.656688883363 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9726 258 1 25 ---- TOTAL ENERGY FOR 9726 -TH ITER= -78.604976406285 edel = -0.144086D-06 : SOLVER = SUBMAT + RMM3 KI= 30.048877471618 HA= 264.642652834217 XC= -23.851983503251 LO= -555.474006311016 NL= 17.372794218784 EW= 188.656688883363 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9727 258 1 26 ---- TOTAL ENERGY FOR 9727 -TH ITER= -78.604976592430 edel = -0.186146D-06 : SOLVER = SUBMAT + RMM3 KI= 30.048938047150 HA= 264.647676783019 XC= -23.852004414389 LO= -555.479074234900 NL= 17.372798343327 EW= 188.656688883363 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9728 258 1 27 ---- TOTAL ENERGY FOR 9728 -TH ITER= -78.604976608074 edel = -0.156435D-07 : SOLVER = SUBMAT + RMM3 KI= 30.048961863122 HA= 264.650272823871 XC= -23.852012233389 LO= -555.481682100214 NL= 17.372794155174 EW= 188.656688883363 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9729 258 1 28 ---- TOTAL ENERGY FOR 9729 -TH ITER= -78.604976652028 edel = -0.439539D-07 : SOLVER = SUBMAT + RMM3 KI= 30.048915327876 HA= 264.647951142584 XC= -23.851994444670 LO= -555.479313982066 NL= 17.372776420886 EW= 188.656688883363 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9730 258 1 29 ---- TOTAL ENERGY FOR 9730 -TH ITER= -78.604976658868 edel = -0.684045D-08 : SOLVER = SUBMAT + RMM3 KI= 30.048919922124 HA= 264.647587260613 XC= -23.851995590832 LO= -555.478957101764 NL= 17.372779967627 EW= 188.656688883363 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9731 258 1 30 ---- TOTAL ENERGY FOR 9731 -TH ITER= -78.604976673231 edel = -0.143634D-07 : SOLVER = SUBMAT + RMM3 KI= 30.048916366390 HA= 264.647306119769 XC= -23.851993910200 LO= -555.478678030438 NL= 17.372783897884 EW= 188.656688883363 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9732 258 1 31 ---- TOTAL ENERGY FOR 9732 -TH ITER= -78.604976668866 edel = 0.436484D-08 : SOLVER = SUBMAT + RMM3 KI= 30.048913681094 HA= 264.647225519458 XC= -23.851992931919 LO= -555.478596065074 NL= 17.372784244210 EW= 188.656688883363 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9733 258 1 32 ---- TOTAL ENERGY FOR 9733 -TH ITER= -78.604976677313 edel = -0.844656D-08 : SOLVER = SUBMAT + RMM3 KI= 30.048905216118 HA= 264.646812640857 XC= -23.851989483776 LO= -555.478173036166 NL= 17.372779102290 EW= 188.656688883363 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9734 258 1 33 ---- TOTAL ENERGY FOR 9734 -TH ITER= -78.604976678165 edel = -0.852253D-09 : SOLVER = SUBMAT + RMM3 KI= 30.048904193144 HA= 264.646914679789 XC= -23.851988964153 LO= -555.478274374178 NL= 17.372778903868 EW= 188.656688883363 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.8523D-09 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 9734 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.320621 5.385094 12.036226 -0.000095 0.000000 0.000992 0.000996 !forc 2 11 9.912312 1.795031 32.861611 0.000095 0.000000 -0.000992 0.000996 !forc 3 2 8.437319 5.385094 10.615956 0.000100 0.000000 0.000925 0.000931 !forc 4 12 5.795614 1.795031 34.281880 -0.000100 0.000000 -0.000925 0.000931 !forc 5 3 3.825846 1.795031 9.292443 -0.000033 0.000000 0.000913 0.000914 !forc 6 13 10.407087 5.385094 35.605393 0.000033 0.000000 -0.000913 0.000914 !forc 7 4 10.511505 1.795031 9.120236 -0.000060 0.000000 0.000850 0.000852 !forc 8 14 3.721428 5.385094 35.777600 0.000060 0.000000 -0.000850 0.000852 !forc 9 7 -0.000683 5.385094 4.198137 0.000008 0.000000 0.000486 0.000487 !forc 10 17 -0.059020 1.795031 40.716929 -0.000008 0.000000 -0.000486 0.000487 STRESS TENSOR KI 0.0043083145 0.0000000000 0.0000094182 0.0000000000 0.0043403704 0.0000000000 0.0000094182 0.0000000000 0.0043896736 STRESS TENSOR G1 -0.0004281832 -0.0000000000 -0.0000045797 -0.0000000000 -0.0004265125 -0.0000000000 -0.0000045797 -0.0000000000 -0.0004384643 STRESS TENSOR G2 0.0003034493 0.0000000000 0.0000030361 0.0000000000 0.0003033772 0.0000000000 0.0000030361 0.0000000000 0.0003096430 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014606034 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014606034 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014606034 STRESS TENSOR XC -0.0015853373 -0.0000000000 -0.0000015436 -0.0000000000 -0.0015837387 -0.0000000000 -0.0000015436 -0.0000000000 -0.0015894246 STRESS TENSOR LO -0.1159623462 -0.0000000000 0.0009947488 -0.0000000000 -0.1179868976 -0.0000000000 0.0009947488 -0.0000000000 0.1114944998 STRESS TENSOR HA 0.0558578635 0.0000000000 -0.0003123306 0.0000000000 0.0567027760 0.0000000000 -0.0003123306 0.0000000000 -0.0551449543 STRESS TENSOR NL 0.0052857097 0.0000000000 -0.0000537247 0.0000000000 0.0052910332 0.0000000000 -0.0000537247 0.0000000000 0.0052538604 STRESS TENSOR EW 0.0520885634 0.0000000000 -0.0006368937 0.0000000000 0.0532450343 0.0000000000 -0.0006368937 0.0000000000 -0.0644040930 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000072325 0.0000000000 -0.0000003256 0.0000000000 0.0000085777 -0.0000000000 -0.0000003256 -0.0000000000 -0.0000004380 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000072325 0.0000000000 -0.0000003256 0.0000000000 0.0000085777 -0.0000000000 -0.0000003256 -0.0000000000 -0.0000004380 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.32062052 5.38509429 12.03622569 0.3034168 0.7500000 0.2680939 !ion 2 8.43731912 5.38509429 10.61595639 0.5913146 0.7500000 0.2365831 !ion 3 3.82584554 1.79503143 9.29244336 0.2685441 0.2500000 0.2069922 !ion 4 10.51150466 1.79503143 9.12023642 0.7362984 0.2500000 0.2033376 !ion 5 0.06419481 1.79503143 6.85382173 0.0051289 0.2500000 0.1525971 !ion 6 7.01461694 1.79503143 6.17788525 0.4913607 0.2500000 0.1377344 !ion 7 -0.00068281 5.38509429 4.19813693 0.0003427 0.7500000 0.0934685 !ion 8 7.16083168 5.38509429 3.59611734 0.5013507 0.7500000 0.0802572 !ion 9 3.38538330 5.38509429 1.29919262 0.2369833 0.7500000 0.0290165 !ion 10 10.91999088 5.38509429 1.28580463 0.7641500 0.7500000 0.0289206 !ion 11 9.91231242 1.79503143 32.86161079 0.6965832 0.2500000 0.7319061 !ion 12 5.79561383 1.79503143 34.28188009 0.4086854 0.2500000 0.7634169 !ion 13 10.40708740 5.38509429 35.60539313 0.7314559 0.7500000 0.7930078 !ion 14 3.72142828 5.38509429 35.77760007 0.2637016 0.7500000 0.7966624 !ion 15 -0.12389742 5.38509429 38.06124465 -0.0051289 0.7500000 0.8474029 !ion 16 7.21831600 5.38509429 38.71995124 0.5086393 0.7500000 0.8622656 !ion 17 -0.05901980 1.79503143 40.71692946 -0.0003427 0.2500000 0.9065315 !ion 18 7.07210126 1.79503143 41.30171915 0.4986493 0.2500000 0.9197428 !ion 19 10.84754965 1.79503143 43.59864387 0.7630167 0.2500000 0.9709835 !ion 20 3.31294206 1.79503143 43.61203186 0.2358500 0.2500000 0.9710794 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.06416671 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.010749 0.021960 0.028968 0.076270 0.087639 0.104019 ik = 2 0.034825 0.047965 0.054584 0.104493 0.105872 0.135496 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.04000 8 2 3 11 betar_dot_Psi 0.02900 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02800 36 4 5 26 m_Force_term_drv_of_flmt 0.01500 1 5 6 16 evolve_WFs_in_subspace 0.01300 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00600 2 8 9 25 m_CD_mix_pulay 0.00200 1 9 10 10 modified_gram_schmidt 0.00100 2 10 11 28 m_Force_term_Elocal_and_Epc 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303417 0.750000 0.268094 4.3206 5.3851 12.0362 1 1 1 !** 2 0.591315 0.750000 0.236583 8.4373 5.3851 10.6160 1 1 1 !** 3 0.268544 0.250000 0.206992 3.8258 1.7950 9.2924 1 1 1 !** 4 0.736298 0.250000 0.203338 10.5115 1.7950 9.1202 1 1 1 !** 5 0.005129 0.250000 0.152597 0.0642 1.7950 6.8538 1 1 1 !** 6 0.491361 0.250000 0.137734 7.0146 1.7950 6.1779 1 1 1 !** 7 0.000343 0.750000 0.093468 -0.0007 5.3851 4.1981 1 1 1 !** 8 0.501351 0.750000 0.080257 7.1608 5.3851 3.5961 1 1 1 !** 9 0.236983 0.750000 0.029016 3.3854 5.3851 1.2992 1 1 1 !** 10 0.764150 0.750000 0.028921 10.9200 5.3851 1.2858 1 1 1 !** 11 0.696583 0.250000 0.731906 9.9123 1.7950 32.8616 1 1 1 !** 12 0.408685 0.250000 0.763417 5.7956 1.7950 34.2819 1 1 1 !** 13 0.731456 0.750000 0.793008 10.4071 5.3851 35.6054 1 1 1 !** 14 0.263702 0.750000 0.796662 3.7214 5.3851 35.7776 1 1 1 !** 15 -0.005129 0.750000 0.847403 -0.1239 5.3851 38.0612 1 1 1 !** 16 0.508639 0.750000 0.862266 7.2183 5.3851 38.7200 1 1 1 !** 17 -0.000343 0.250000 0.906532 -0.0590 1.7950 40.7169 1 1 1 !** 18 0.498649 0.250000 0.919743 7.0721 1.7950 41.3017 1 1 1 !** 19 0.763017 0.250000 0.970984 10.8475 1.7950 43.5986 1 1 1 !** 20 0.235850 0.250000 0.971079 3.3129 1.7950 43.6120 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2926355464 -0.0000000000 -0.0172298951 b_vector -0.0000000000 7.1801257233 -0.0000000000 c_vector -0.0597026035 0.0000000000 44.9150663830 -- stress tensor obtained from iteration_unit_cell 258 -- -0.0000072325 0.0000000000 -0.0000003256 0.0000000000 0.0000085777 -0.0000000000 -0.0000003256 -0.0000000000 -0.0000004380 -- current cps and pos -- 4.3206205220 5.3850942925 12.0362256946 0.3034168477 0.7500000000 0.2680938604 8.4373191159 5.3850942925 10.6159563946 0.5913145770 0.7500000000 0.2365830787 3.8258455430 1.7950314308 9.2924433612 0.2685441398 0.2500000000 0.2069922433 10.5115046647 1.7950314308 9.1202364190 0.7362983836 0.2500000000 0.2033376214 0.0641948143 1.7950314308 6.8538217346 0.0051288833 0.2500000000 0.1525971273 7.0146169427 1.7950314308 6.1778852471 0.4913607448 0.2500000000 0.1377344361 -0.0006828073 5.3850942925 4.1981369260 0.0003426593 0.7500000000 0.0934684766 7.1608316844 5.3850942925 3.5961173425 0.5013507287 0.7500000000 0.0802571576 3.3853832971 5.3850942925 1.2991926207 0.2369832802 0.7500000000 0.0290164509 10.9199908820 5.3850942925 1.2858046262 0.7641500045 0.7500000000 0.0289206040 9.9123124209 1.7950314308 32.8616107933 0.6965831523 0.2500000000 0.7319061396 5.7956138270 1.7950314308 34.2818800934 0.4086854230 0.2500000000 0.7634169213 10.4070873999 5.3850942925 35.6053931267 0.7314558602 0.7500000000 0.7930077567 3.7214282782 5.3850942925 35.7776000689 0.2637016164 0.7500000000 0.7966623786 -0.1238974178 5.3850942925 38.0612446484 -0.0051288833 0.7500000000 0.8474028727 7.2183160002 5.3850942925 38.7199512409 0.5086392552 0.7500000000 0.8622655639 -0.0590197962 1.7950314308 40.7169294570 -0.0003426593 0.2500000000 0.9065315234 7.0721012585 1.7950314308 41.3017191455 0.4986492713 0.2500000000 0.9197428424 10.8475496458 1.7950314308 43.5986438673 0.7630167198 0.2500000000 0.9709835491 3.3129420609 1.7950314308 43.6120318617 0.2358499955 0.2500000000 0.9710793960 -- max. stress : 0.0000085777 -- -- force acting on the unit cell -- a_vector -0.0001033657 -0.0000000000 -0.0000046465 b_vector 0.0000000000 0.0000615889 0.0000000000 c_vector -0.0000141938 0.0000000000 -0.0000196536 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 3 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0009647293 -0.0000000000 -0.0000089357 b_vector 0.0000000000 0.0005836939 0.0000000000 c_vector -0.0000293138 0.0000000000 -0.0043897838 max: 0.0043897838 -- new lattice -- a_vector 14.2916708170 -0.0000000000 -0.0172388307 b_vector -0.0000000000 7.1807094172 -0.0000000000 c_vector -0.0597319173 0.0000000000 44.9106765993 -- new cps and pos -- 4.3203199480 5.3855320629 12.0350461093 0.3034168477 0.7500000000 0.2680938604 8.4367417222 5.3855320629 10.6149125623 0.5913145770 0.7500000000 0.2365830787 3.8255804029 1.7951773543 9.2915323104 0.2685441398 0.2500000000 0.2069922433 10.5107883754 1.7951773543 9.1193372315 0.7362983836 0.2500000000 0.2033376214 0.0641853931 1.7951773543 6.8531518204 0.0051288833 0.2500000000 0.1525971273 7.0141388750 1.7951773543 6.1772762320 0.4913607448 0.2500000000 0.1377344361 -0.0006858778 5.3855320629 4.1977266165 0.0003426593 0.7500000000 0.0934684766 7.1603456640 5.3855320629 3.5957605510 0.5013507287 0.7500000000 0.0802571576 3.3851538218 5.3855320629 1.2990631271 0.2369832802 0.7500000000 0.0290164509 10.9192528363 5.3855320629 1.2856708428 0.7641500045 0.7500000000 0.0289206040 9.9116189517 1.7951773543 32.8583916592 0.6965831523 0.2500000000 0.7319061396 5.7951971775 1.7951773543 34.2785252063 0.4086854230 0.2500000000 0.7634169213 10.4063584968 5.3855320629 35.6019054581 0.7314558602 0.7500000000 0.7930077567 3.7211505243 5.3855320629 35.7741005370 0.2637016164 0.7500000000 0.7966623786 -0.1239173105 5.3855320629 38.0575247789 -0.0051288833 0.7500000000 0.8474028727 7.2178000247 5.3855320629 38.7161615365 0.5086392552 0.7500000000 0.8622655639 -0.0590460396 1.7951773543 40.7129499827 -0.0003426593 0.2500000000 0.9065315234 7.0715932357 1.7951773543 41.2976772175 0.4986492713 0.2500000000 0.9197428424 10.8467850779 1.7951773543 43.5943746414 0.7630167198 0.2500000000 0.9709835491 3.3126860634 1.7951773543 43.6077669257 0.2358499955 0.2500000000 0.9710793960 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4396 0.0000 0.0002 14.2917 -0.0000 -0.0597 0.0000 0.8750 0.0000 -0.0000 7.1807 0.0000 0.0006 -0.0000 0.1399 -0.0172 -0.0000 44.9107 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.29168 a2= 7.18071 a3= 44.91072 a.u. a = 90.00000 b = 90.14532 g = 90.00000 deg. axis angle 19.54903 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4396 0.0000 0.0002 14.2917 -0.0000 -0.0597 0.0000 0.8750 0.0000 -0.0000 7.1807 0.0000 0.0006 -0.0000 0.1399 -0.0172 -0.0000 44.9107 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.320319948 5.385532063 12.035046109 0.000000000 2 8.436741722 5.385532063 10.614912562 0.000000000 3 3.825580403 1.795177354 9.291532310 0.000000000 4 10.510788375 1.795177354 9.119337232 0.000000000 5 0.064185393 1.795177354 6.853151820 0.000000000 6 7.014138875 1.795177354 6.177276232 0.000000000 7 -0.000685878 5.385532063 4.197726617 0.000000000 8 7.160345664 5.385532063 3.595760551 0.000000000 9 3.385153822 5.385532063 1.299063127 0.000000000 10 10.919252836 5.385532063 1.285670843 0.000000000 11 9.911618952 1.795177354 32.858391659 0.000000000 12 5.795197177 1.795177354 34.278525206 0.000000000 13 10.406358497 5.385532063 35.601905458 0.000000000 14 3.721150524 5.385532063 35.774100537 0.000000000 15 -0.123917310 5.385532063 38.057524779 0.000000000 16 7.217800025 5.385532063 38.716161537 0.000000000 17 -0.059046040 1.795177354 40.712949983 0.000000000 18 7.071593236 1.795177354 41.297677218 0.000000000 19 10.846785078 1.795177354 43.594374641 0.000000000 20 3.312686063 1.795177354 43.607766926 0.000000000 === Symmetrized internal coordinates === 1 0.303416848 0.750000000 0.268093860 2 0.591314577 0.750000000 0.236583079 3 0.268544140 0.250000000 0.206992243 4 0.736298384 0.250000000 0.203337621 5 0.005128883 0.250000000 0.152597127 6 0.491360745 0.250000000 0.137734436 7 0.000342659 0.750000000 0.093468477 8 0.501350729 0.750000000 0.080257158 9 0.236983280 0.750000000 0.029016451 10 0.764150005 0.750000000 0.028920604 11 0.696583152 0.250000000 0.731906140 12 0.408685423 0.250000000 0.763416921 13 0.731455860 0.750000000 0.793007757 14 0.263701616 0.750000000 0.796662379 15 -0.005128883 0.750000000 0.847402873 16 0.508639255 0.750000000 0.862265564 17 -0.000342659 0.250000000 0.906531523 18 0.498649271 0.250000000 0.919742842 19 0.763016720 0.250000000 0.970983549 20 0.235849995 0.250000000 0.971079396 === Lattice parameters === a ,b ,c = 14.29168121 7.18070942 44.91071632 Bohr alpha,beta,gamma = 90.00000000 90.14531526 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 3.5904 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 3.5904 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 58 KNXP,KNYP,KNZP = 19 10 58 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 58 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5001 39841 39841 !pwBS kgp_reduced = 39841 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 39841 !kgp = 39841 !kgp_reduced = 39841 !|| ista_kngp, iend_kngp = 1, 1993, mp_kngp = 1993, kngp = 39841 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 775 n_rGpv = 19 10 58 mmdim = 38 20 116 !pwBS: g_list size = 38 20 116 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 207461248 207317056 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 207371264 207317184 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1098 -0.3281 0.0698 -0.2500 -0.3750 0.5000 0.5000 2 -0.1098 -0.1094 0.0698 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5007 5007 6189 !# JJT(=sum(iba)) = 9952 MEAN GRV = 3.99969592 !# pwbs kg_gamma = 0 ! iba( 1) = 4945, nbase( 4945, 1) = 6189 ! iba( 2) = 5007, nbase( 5007, 2) = 5671 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 1993, mp_kgpm = 1993, kgpm = 39841 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4945 <> !|| ik = 2 iba( 2) = 5007 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002071622027 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2071622027D-02 alf = 2.166667 aamin = 13.000000 ! kg = 39841 newldg = 13247 Ewald sum = 0.188623927428D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 17 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.84500 1 1 2 8 m_XC_cal_potential 0.08700 4 2 3 15 m_ES_Vnonlocal_W 0.04000 8 3 4 11 betar_dot_Psi 0.03500 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03300 42 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01500 1 7 8 16 evolve_WFs_in_subspace 0.01300 2 8 9 4 m_PP_local_part 0.01300 1 9 10 12 energy_eigen_values 0.01100 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00300 4 12 13 25 m_CD_mix_pulay 0.00200 1 13 14 14 m_ES_sort_eigen_values 0.00100 1 14 15 6 m_IS_structure_factor 0.00100 1 15 16 28 m_Force_term_Elocal_and_Epc 0.00100 1 16 17 30 m_CD_wd_chgq 0.00100 1 17 <> ---- iteration(total, unitcell, ionic, elelctronic) = 9735 259 1 1 ---- TOTAL ENERGY FOR 9735 -TH ITER= -48.484471246442 edel = 0.301205D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.654956418967 HA= 198.753421276789 XC= -21.995174986044 LO= -483.446559188313 NL= 17.924958597727 EW= 188.623927428068 PC= 0.000000000000 EN= -0.000000793637 PHYSICALLY CORRECT ENERGY = -48.484470849624 ### Warning(4202): Number of <> = 684, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 9735) >> no id subroutine name time(sec) r(%) count no(2) 1 17 decide_correction_vector 0.05600 21.79 6 1 2 21 evolve_WFs_in_subspace 0.05600 21.79 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04500 17.51 54 3 4 15 m_ES_Vnonlocal_W 0.04100 15.95 8 4 5 20 prepare_Hloc_phi 0.04000 15.56 6 5 6 11 betar_dot_Psi 0.03100 12.06 10 6 7 8 m_XC_cal_potential 0.02400 9.34 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.06 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00800 3.11 6 9 10 22 m_CD_softpart 0.00700 2.72 1 10 Total cputime of ( 9735 )-th iteration 0.25700 / 2112.973 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9736 259 1 2 ---- TOTAL ENERGY FOR 9736 -TH ITER= -75.967387996603 edel = -0.274829D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.694464526680 HA= 284.240896726453 XC= -24.230171245098 LO= -578.048372551246 NL= 20.751867118540 EW= 188.623927428068 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 20, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 9736) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05700 20.96 6 1 2 17 decide_correction_vector 0.05400 19.85 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04800 17.65 54 3 4 15 m_ES_Vnonlocal_W 0.04300 15.81 8 4 5 20 prepare_Hloc_phi 0.04000 14.71 6 5 6 11 betar_dot_Psi 0.03300 12.13 10 6 7 8 m_XC_cal_potential 0.02300 8.46 2 7 8 16 evolve_WFs_in_subspace 0.02000 7.35 2 8 9 22 m_CD_softpart 0.00800 2.94 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.57 6 10 Total cputime of ( 9736 )-th iteration 0.27200 / 2113.245 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9737 259 1 3 ---- TOTAL ENERGY FOR 9737 -TH ITER= -77.745888927230 edel = -0.177850D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.641587885831 HA= 282.176859432874 XC= -24.380293928315 LO= -575.480947443132 NL= 19.672977697443 EW= 188.623927428068 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 9737) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05700 22.18 6 1 2 17 decide_correction_vector 0.05500 21.40 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 16.73 54 3 4 15 m_ES_Vnonlocal_W 0.04000 15.56 8 4 5 20 prepare_Hloc_phi 0.04000 15.56 6 5 6 11 betar_dot_Psi 0.03100 12.06 10 6 7 8 m_XC_cal_potential 0.02300 8.95 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.45 2 8 9 22 m_CD_softpart 0.00700 2.72 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.33 6 10 Total cputime of ( 9737 )-th iteration 0.25700 / 2113.502 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9738 259 1 4 ---- TOTAL ENERGY FOR 9738 -TH ITER= -78.173179097977 edel = -0.427290D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.207138295256 HA= 279.199538940554 XC= -24.274789033369 LO= -571.843837684563 NL= 18.914842956076 EW= 188.623927428068 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9739 259 1 5 ---- TOTAL ENERGY FOR 9739 -TH ITER= -78.434215164087 edel = -0.261036D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.322652166312 HA= 274.606691796704 XC= -23.959157464876 LO= -565.661946552961 NL= 17.633617462666 EW= 188.623927428068 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9740 259 1 6 ---- TOTAL ENERGY FOR 9740 -TH ITER= -78.467017974261 edel = -0.328028D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.334104288895 HA= 273.855313828200 XC= -23.960669022682 LO= -564.924434371948 NL= 17.604739875206 EW= 188.623927428068 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 9740) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 21.56 6 1 2 17 decide_correction_vector 0.05400 20.07 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 16.36 54 3 4 15 m_ES_Vnonlocal_W 0.04400 16.36 8 4 5 20 prepare_Hloc_phi 0.04000 14.87 6 5 6 11 betar_dot_Psi 0.03400 12.64 10 6 7 8 m_XC_cal_potential 0.02400 8.92 2 7 8 16 evolve_WFs_in_subspace 0.01600 5.95 2 8 9 22 m_CD_softpart 0.00800 2.97 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.23 6 10 Total cputime of ( 9740 )-th iteration 0.26900 / 2114.290 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9741 259 1 7 ---- TOTAL ENERGY FOR 9741 -TH ITER= -78.520859773176 edel = -0.538418D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.314045548701 HA= 271.874649057481 XC= -23.953371345362 LO= -562.867640702308 NL= 17.487530240243 EW= 188.623927428068 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 9741) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.48 6 1 2 17 decide_correction_vector 0.05500 21.32 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.28 54 3 4 15 m_ES_Vnonlocal_W 0.04000 15.50 8 4 5 20 prepare_Hloc_phi 0.04000 15.50 6 5 6 11 betar_dot_Psi 0.03000 11.63 10 6 7 8 m_XC_cal_potential 0.02400 9.30 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.04 2 8 9 22 m_CD_softpart 0.00700 2.71 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.33 6 10 Total cputime of ( 9741 )-th iteration 0.25800 / 2114.548 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9742 259 1 8 ---- TOTAL ENERGY FOR 9742 -TH ITER= -78.530924579263 edel = -0.100648D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.295584908708 HA= 271.439300449528 XC= -23.946222805101 LO= -562.410060750289 NL= 17.466546189822 EW= 188.623927428068 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9743 259 1 9 ---- TOTAL ENERGY FOR 9743 -TH ITER= -78.553322024749 edel = -0.223974D-01 : SOLVER = SUBMAT + RMM3 KI= 30.239746003949 HA= 270.326210492518 XC= -23.924566431748 LO= -561.285945200659 NL= 17.467305683122 EW= 188.623927428068 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 774, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 9743) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.95 8 1 2 11 betar_dot_Psi 0.03000 18.99 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02500 15.82 36 3 4 8 m_XC_cal_potential 0.02300 14.56 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.23 2 5 6 22 m_CD_softpart 0.00700 4.43 1 6 7 12 energy_eigen_values 0.00500 3.16 2 7 8 10 modified_gram_schmidt 0.00200 1.27 2 8 9 25 m_CD_mix_pulay 0.00100 0.63 1 9 Total cputime of ( 9743 )-th iteration 0.15800 / 2114.964 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9744 259 1 10 ---- TOTAL ENERGY FOR 9744 -TH ITER= -78.574068894867 edel = -0.207469D-01 : SOLVER = SUBMAT + RMM3 KI= 30.163432286690 HA= 268.645807303394 XC= -23.896162519149 LO= -559.536234042993 NL= 17.425160649123 EW= 188.623927428068 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2027, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9745 259 1 11 ---- TOTAL ENERGY FOR 9745 -TH ITER= -78.598565785794 edel = -0.244969D-01 : SOLVER = SUBMAT + RMM3 KI= 30.112825519741 HA= 266.411402916455 XC= -23.877718426851 LO= -557.261308404555 NL= 17.392305181348 EW= 188.623927428068 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3635, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9746 259 1 12 ---- TOTAL ENERGY FOR 9746 -TH ITER= -78.602165212828 edel = -0.359943D-02 : SOLVER = SUBMAT + RMM3 KI= 30.088157098635 HA= 264.746053142471 XC= -23.868555062097 LO= -555.577053916014 NL= 17.385306096110 EW= 188.623927428068 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2416, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9747 259 1 13 ---- TOTAL ENERGY FOR 9747 -TH ITER= -78.602444963481 edel = -0.279751D-03 : SOLVER = SUBMAT + RMM3 KI= 30.105126290745 HA= 265.725513151224 XC= -23.873681806695 LO= -556.589440407425 NL= 17.406110380601 EW= 188.623927428068 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2939, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9748 259 1 14 ---- TOTAL ENERGY FOR 9748 -TH ITER= -78.602404033732 edel = 0.409297D-04 : SOLVER = SUBMAT + RMM3 KI= 30.098500521895 HA= 265.709269639450 XC= -23.869998763780 LO= -556.563700072111 NL= 17.399597212746 EW= 188.623927428068 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2240, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9749 259 1 15 ---- TOTAL ENERGY FOR 9749 -TH ITER= -78.604473567842 edel = -0.206953D-02 : SOLVER = SUBMAT + RMM3 KI= 30.081247594443 HA= 265.073409529210 XC= -23.863899647598 LO= -555.912589639412 NL= 17.393431167447 EW= 188.623927428068 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2325, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9750 259 1 16 ---- TOTAL ENERGY FOR 9750 -TH ITER= -78.604771104896 edel = -0.297537D-03 : SOLVER = SUBMAT + RMM3 KI= 30.062744089136 HA= 264.831664538019 XC= -23.856761389381 LO= -555.645243108642 NL= 17.378897337904 EW= 188.623927428068 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 57, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9751 259 1 17 ---- TOTAL ENERGY FOR 9751 -TH ITER= -78.604732043431 edel = 0.390615D-04 : SOLVER = SUBMAT + RMM3 KI= 30.058477679137 HA= 264.942766536458 XC= -23.855604283525 LO= -555.751401571122 NL= 17.377102167552 EW= 188.623927428068 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9752 259 1 18 ---- TOTAL ENERGY FOR 9752 -TH ITER= -78.604890616370 edel = -0.158573D-03 : SOLVER = SUBMAT + RMM3 KI= 30.050087056790 HA= 264.746802701778 XC= -23.852487240406 LO= -555.545386304839 NL= 17.372165742238 EW= 188.623927428068 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9753 259 1 19 ---- TOTAL ENERGY FOR 9753 -TH ITER= -78.604953715204 edel = -0.630988D-04 : SOLVER = SUBMAT + RMM3 KI= 30.052538342803 HA= 264.684322717433 XC= -23.853478626383 LO= -555.486864245205 NL= 17.374600668079 EW= 188.623927428068 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9754 259 1 20 ---- TOTAL ENERGY FOR 9754 -TH ITER= -78.604958921051 edel = -0.520585D-05 : SOLVER = SUBMAT + RMM3 KI= 30.050163525542 HA= 264.569027345556 XC= -23.852502585565 LO= -555.368695947929 NL= 17.373121313278 EW= 188.623927428068 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9755 259 1 21 ---- TOTAL ENERGY FOR 9755 -TH ITER= -78.604965240300 edel = -0.631925D-05 : SOLVER = SUBMAT + RMM3 KI= 30.049862381692 HA= 264.579618029489 XC= -23.852397673964 LO= -555.378935860775 NL= 17.372960455190 EW= 188.623927428068 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9756 259 1 22 ---- TOTAL ENERGY FOR 9756 -TH ITER= -78.604967715738 edel = -0.247544D-05 : SOLVER = SUBMAT + RMM3 KI= 30.049824835957 HA= 264.586477768399 XC= -23.852369024406 LO= -555.385831590937 NL= 17.373002867181 EW= 188.623927428068 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9757 259 1 23 ---- TOTAL ENERGY FOR 9757 -TH ITER= -78.604969072668 edel = -0.135693D-05 : SOLVER = SUBMAT + RMM3 KI= 30.049826690709 HA= 264.593528499676 XC= -23.852374198798 LO= -555.392869269072 NL= 17.372991776750 EW= 188.623927428068 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9758 259 1 24 ---- TOTAL ENERGY FOR 9758 -TH ITER= -78.604970455057 edel = -0.138239D-05 : SOLVER = SUBMAT + RMM3 KI= 30.050003209836 HA= 264.623145805696 XC= -23.852443787867 LO= -555.422681183354 NL= 17.373078072563 EW= 188.623927428068 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9759 259 1 25 ---- TOTAL ENERGY FOR 9759 -TH ITER= -78.604970571348 edel = -0.116290D-06 : SOLVER = SUBMAT + RMM3 KI= 30.049963773234 HA= 264.623589528157 XC= -23.852424934171 LO= -555.423112909141 NL= 17.373086542506 EW= 188.623927428068 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9760 259 1 26 ---- TOTAL ENERGY FOR 9760 -TH ITER= -78.604970750703 edel = -0.179355D-06 : SOLVER = SUBMAT + RMM3 KI= 30.049872095000 HA= 264.617756738819 XC= -23.852388125267 LO= -555.417175101234 NL= 17.373036213912 EW= 188.623927428068 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 9760) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 22.99 8 1 2 11 betar_dot_Psi 0.02900 16.67 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02400 13.79 36 3 4 8 m_XC_cal_potential 0.02400 13.79 2 4 5 10 modified_gram_schmidt 0.01800 10.34 2 5 6 16 evolve_WFs_in_subspace 0.01300 7.47 2 6 7 22 m_CD_softpart 0.00700 4.02 1 7 8 12 energy_eigen_values 0.00500 2.87 2 8 9 25 m_CD_mix_pulay 0.00100 0.57 1 9 Total cputime of ( 9760 )-th iteration 0.17400 / 2117.678 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9761 259 1 27 ---- TOTAL ENERGY FOR 9761 -TH ITER= -78.604970797627 edel = -0.469238D-07 : SOLVER = SUBMAT + RMM3 KI= 30.049872023141 HA= 264.617556996224 XC= -23.852387820007 LO= -555.416975457221 NL= 17.373036032169 EW= 188.623927428068 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 9761) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.00 8 1 2 11 betar_dot_Psi 0.03100 19.37 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 16.88 36 3 4 8 m_XC_cal_potential 0.02400 15.00 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.12 2 5 6 22 m_CD_softpart 0.00700 4.38 1 6 7 12 energy_eigen_values 0.00400 2.50 2 7 8 10 modified_gram_schmidt 0.00300 1.88 2 8 9 25 m_CD_mix_pulay 0.00100 0.62 1 9 Total cputime of ( 9761 )-th iteration 0.16000 / 2117.838 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9762 259 1 28 ---- TOTAL ENERGY FOR 9762 -TH ITER= -78.604970819370 edel = -0.217434D-07 : SOLVER = SUBMAT + RMM3 KI= 30.049870986464 HA= 264.616235854936 XC= -23.852387280786 LO= -555.415659934179 NL= 17.373042126127 EW= 188.623927428068 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9763 259 1 29 ---- TOTAL ENERGY FOR 9763 -TH ITER= -78.604970837171 edel = -0.178009D-07 : SOLVER = SUBMAT + RMM3 KI= 30.049857603133 HA= 264.614935842701 XC= -23.852381762091 LO= -555.414349202564 NL= 17.373039253581 EW= 188.623927428068 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9764 259 1 30 ---- TOTAL ENERGY FOR 9764 -TH ITER= -78.604970849543 edel = -0.123724D-07 : SOLVER = SUBMAT + RMM3 KI= 30.049853474598 HA= 264.614526208612 XC= -23.852380359795 LO= -555.413932552428 NL= 17.373034951401 EW= 188.623927428068 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9765 259 1 31 ---- TOTAL ENERGY FOR 9765 -TH ITER= -78.604970853738 edel = -0.419516D-08 : SOLVER = SUBMAT + RMM3 KI= 30.049852383507 HA= 264.615010098304 XC= -23.852379779615 LO= -555.414415546982 NL= 17.373034562979 EW= 188.623927428068 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9766 259 1 32 ---- TOTAL ENERGY FOR 9766 -TH ITER= -78.604970856045 edel = -0.230651D-08 : SOLVER = SUBMAT + RMM3 KI= 30.049854728881 HA= 264.615472032768 XC= -23.852380606418 LO= -555.414881084286 NL= 17.373036644942 EW= 188.623927428068 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9767 259 1 33 ---- TOTAL ENERGY FOR 9767 -TH ITER= -78.604970856950 edel = -0.905203D-09 : SOLVER = SUBMAT + RMM3 KI= 30.049852514244 HA= 264.615482426981 XC= -23.852379723697 LO= -555.414889630260 NL= 17.373036127714 EW= 188.623927428068 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.9052D-09 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 9767 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.320320 5.385532 12.035046 -0.000113 0.000000 0.001003 0.001009 !forc 2 11 9.911619 1.795177 32.858392 0.000113 0.000000 -0.001003 0.001009 !forc 3 3 3.825580 1.795177 9.291532 -0.000040 0.000000 0.000945 0.000946 !forc 4 13 10.406358 5.385532 35.601905 0.000040 0.000000 -0.000945 0.000946 !forc 5 12 5.795197 1.795177 34.278525 -0.000129 0.000000 -0.000931 0.000940 !forc 6 2 8.436742 5.385532 10.614913 0.000129 0.000000 0.000931 0.000940 !forc 7 4 10.510788 1.795177 9.119337 -0.000068 0.000000 0.000881 0.000883 !forc 8 14 3.721151 5.385532 35.774101 0.000068 0.000000 -0.000881 0.000883 !forc 9 7 -0.000686 5.385532 4.197727 0.000008 0.000000 0.000522 0.000522 !forc 10 17 -0.059046 1.795177 40.712950 -0.000008 0.000000 -0.000522 0.000522 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 39841 newldg = 13247 Ewald sum = 0.188409843583D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 9767) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 19.42 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03500 16.99 42 2 3 8 m_XC_cal_potential 0.03500 16.99 3 3 4 11 betar_dot_Psi 0.03400 16.50 12 4 5 26 m_Force_term_drv_of_flmt 0.01600 7.77 1 5 6 16 evolve_WFs_in_subspace 0.01300 6.31 2 6 7 12 energy_eigen_values 0.01100 5.34 4 7 8 22 m_CD_softpart 0.00700 3.40 1 8 9 10 modified_gram_schmidt 0.00400 1.94 4 9 10 6 m_IS_structure_factor 0.00100 0.49 1 10 Total cputime of ( 9767 )-th iteration 0.20600 / 2118.838 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9768 259 2 1 ---- TOTAL ENERGY FOR 9768 -TH ITER= -78.605000301751 edel = -0.294448D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.046068435907 HA= 264.401659679402 XC= -23.850813627296 LO= -554.983572674415 NL= 17.371814301808 EW= 188.409843582844 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 9768) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06100 23.28 6 1 2 17 decide_correction_vector 0.05500 20.99 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04500 17.18 54 3 4 15 m_ES_Vnonlocal_W 0.04100 15.65 8 4 5 20 prepare_Hloc_phi 0.04000 15.27 6 5 6 11 betar_dot_Psi 0.03000 11.45 10 6 7 8 m_XC_cal_potential 0.02400 9.16 2 7 8 16 evolve_WFs_in_subspace 0.01300 4.96 2 8 9 22 m_CD_softpart 0.00800 3.05 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.67 6 10 Total cputime of ( 9768 )-th iteration 0.26200 / 2119.100 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9769 259 2 2 ---- TOTAL ENERGY FOR 9769 -TH ITER= -78.605000341731 edel = -0.399807D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.045978822198 HA= 264.392453371392 XC= -23.850785492513 LO= -554.974445002945 NL= 17.371954377292 EW= 188.409843582844 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9770 259 2 3 ---- TOTAL ENERGY FOR 9770 -TH ITER= -78.605000468569 edel = -0.126837D-06 : SOLVER = SUBMAT + RMM3 KI= 30.046054584705 HA= 264.394939714020 XC= -23.850816778251 LO= -554.977030315472 NL= 17.372008743585 EW= 188.409843582844 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 9770) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.32 8 1 2 11 betar_dot_Psi 0.03000 18.99 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 18.35 36 3 4 8 m_XC_cal_potential 0.02400 15.19 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.23 2 5 6 22 m_CD_softpart 0.00700 4.43 1 6 7 12 energy_eigen_values 0.00500 3.16 2 7 8 10 modified_gram_schmidt 0.00300 1.90 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 9770 )-th iteration 0.15800 / 2119.517 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9771 259 2 4 ---- TOTAL ENERGY FOR 9771 -TH ITER= -78.605000562325 edel = -0.937566D-07 : SOLVER = SUBMAT + RMM3 KI= 30.046113703553 HA= 264.397892035528 XC= -23.850837684878 LO= -554.980046170106 NL= 17.372033970734 EW= 188.409843582844 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9772 259 2 5 ---- TOTAL ENERGY FOR 9772 -TH ITER= -78.605000632030 edel = -0.697051D-07 : SOLVER = SUBMAT + RMM3 KI= 30.046208583543 HA= 264.403516421649 XC= -23.850872984629 LO= -554.985792227995 NL= 17.372095992557 EW= 188.409843582844 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9773 259 2 6 ---- TOTAL ENERGY FOR 9773 -TH ITER= -78.605000634765 edel = -0.273529D-08 : SOLVER = SUBMAT + RMM3 KI= 30.046205633979 HA= 264.403441528034 XC= -23.850870822385 LO= -554.985716706838 NL= 17.372096149601 EW= 188.409843582844 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9774 259 2 7 ---- TOTAL ENERGY FOR 9774 -TH ITER= -78.605000635223 edel = -0.457916D-09 : SOLVER = SUBMAT + RMM3 KI= 30.046209304391 HA= 264.403633007610 XC= -23.850871621542 LO= -554.985917738102 NL= 17.372102829577 EW= 188.409843582844 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.4579D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.962141080794D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 9774 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.319924 5.385532 12.038556 -0.000046 0.000000 0.000961 0.000962 !forc 2 11 9.912015 1.795177 32.854882 0.000046 0.000000 -0.000961 0.000962 !forc 3 2 8.437195 5.385532 10.618172 0.000016 0.000000 0.000938 0.000938 !forc 4 12 5.794744 1.795177 34.275266 -0.000016 0.000000 -0.000938 0.000938 !forc 5 3 3.825439 1.795177 9.294839 -0.000008 0.000000 0.000809 0.000809 !forc 6 13 10.406500 5.385532 35.598599 0.000008 0.000000 -0.000809 0.000809 !forc 7 4 10.510550 1.795177 9.122420 -0.000013 0.000000 0.000760 0.000760 !forc 8 14 3.721389 5.385532 35.771018 0.000013 0.000000 -0.000760 0.000760 !forc 9 5 0.064142 1.795177 6.854754 -0.000016 0.000000 0.000560 0.000560 !forc 10 15 -0.123874 5.385532 38.055923 0.000016 0.000000 -0.000560 0.000560 STRESS TENSOR KI 0.0043087975 0.0000000000 0.0000093883 0.0000000000 0.0043400917 0.0000000000 0.0000093883 0.0000000000 0.0043893945 STRESS TENSOR G1 -0.0004282580 -0.0000000000 -0.0000045813 -0.0000000000 -0.0004265652 -0.0000000000 -0.0000045813 -0.0000000000 -0.0004385087 STRESS TENSOR G2 0.0003034997 0.0000000000 0.0000030370 0.0000000000 0.0003034107 0.0000000000 0.0000030370 0.0000000000 0.0003096715 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014606414 -0.0000000000 0.0000000000 -0.0000000000 -0.0014606414 -0.0000000000 0.0000000000 -0.0000000000 -0.0014606414 STRESS TENSOR XC -0.0015853997 -0.0000000000 -0.0000015443 -0.0000000000 -0.0015837958 -0.0000000000 -0.0000015443 -0.0000000000 -0.0015894786 STRESS TENSOR LO -0.1158633143 -0.0000000000 0.0009944627 -0.0000000000 -0.1178907653 -0.0000000000 0.0009944627 -0.0000000000 0.1113960269 STRESS TENSOR HA 0.0558099879 0.0000000000 -0.0003122826 0.0000000000 0.0566546810 0.0000000000 -0.0003122826 0.0000000000 -0.0550969236 STRESS TENSOR NL 0.0052855297 0.0000000000 -0.0000536499 0.0000000000 0.0052915052 0.0000000000 -0.0000536499 0.0000000000 0.0052540991 STRESS TENSOR EW 0.0520368310 0.0000000000 -0.0006366371 0.0000000000 0.0531967001 0.0000000000 -0.0006366371 0.0000000000 -0.0643541482 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000075679 0.0000000000 -0.0000002629 0.0000000000 0.0000084169 -0.0000000000 -0.0000002629 -0.0000000000 -0.0000010298 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000075679 0.0000000000 -0.0000002629 0.0000000000 0.0000084169 -0.0000000000 -0.0000002629 -0.0000000000 -0.0000010298 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.31992377 5.38553206 12.03855586 0.3033895 0.7500000 0.2681720 !ion 2 8.43719491 5.38553206 10.61817205 0.5913466 0.7500000 0.2366557 !ion 3 3.82543867 1.79517735 9.29483886 0.2685345 0.2500000 0.2070659 !ion 4 10.51054973 1.79517735 9.12241972 0.7362820 0.2500000 0.2034063 !ion 5 0.06414224 1.79517735 6.85475368 0.0051260 0.2500000 0.1526328 !ion 6 7.01417902 1.79517735 6.17865333 0.4913637 0.2500000 0.1377651 !ion 7 -0.00065661 5.38553206 4.19955342 0.0003449 0.7500000 0.0935092 !ion 8 7.16022140 5.38553206 3.59733123 0.5013422 0.7500000 0.0802921 !ion 9 3.38501218 5.38553206 1.29887707 0.2369734 0.7500000 0.0290123 !ion 10 10.91937072 5.38553206 1.28555114 0.7641582 0.7500000 0.0289179 !ion 11 9.91201513 1.79517735 32.85488191 0.6966105 0.2500000 0.7318280 !ion 12 5.79474399 1.79517735 34.27526572 0.4086534 0.2500000 0.7633443 !ion 13 10.40650023 5.38553206 35.59859891 0.7314655 0.7500000 0.7929341 !ion 14 3.72138917 5.38553206 35.77101805 0.2637180 0.7500000 0.7965937 !ion 15 -0.12387415 5.38553206 38.05592292 -0.0051260 0.7500000 0.8473672 !ion 16 7.21775988 5.38553206 38.71478444 0.5086363 0.7500000 0.8622349 !ion 17 -0.05907531 1.79517735 40.71112318 -0.0003449 0.2500000 0.9064908 !ion 18 7.07171750 1.79517735 41.29610654 0.4986578 0.2500000 0.9197079 !ion 19 10.84692672 1.79517735 43.59456070 0.7630266 0.2500000 0.9709877 !ion 20 3.31256818 1.79517735 43.60788662 0.2358418 0.2500000 0.9710821 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05870533 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.010799 0.021987 0.028985 0.076285 0.087644 0.104037 ik = 2 0.034859 0.047980 0.054599 0.104483 0.105876 0.135479 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 13 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07400 3 1 2 15 m_ES_Vnonlocal_W 0.03900 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 36 3 4 11 betar_dot_Psi 0.02800 10 4 5 26 m_Force_term_drv_of_flmt 0.01500 1 5 6 16 evolve_WFs_in_subspace 0.01300 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00500 2 8 9 10 modified_gram_schmidt 0.00300 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 23 m_CD_hardpart 0.00100 1 11 12 28 m_Force_term_Elocal_and_Epc 0.00100 1 12 13 30 m_CD_wd_chgq 0.00100 1 13 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303389 0.750000 0.268172 4.3199 5.3855 12.0386 1 1 1 !** 2 0.591347 0.750000 0.236656 8.4372 5.3855 10.6182 1 1 1 !** 3 0.268535 0.250000 0.207066 3.8254 1.7952 9.2948 1 1 1 !** 4 0.736282 0.250000 0.203406 10.5105 1.7952 9.1224 1 1 1 !** 5 0.005126 0.250000 0.152633 0.0641 1.7952 6.8548 1 1 1 !** 6 0.491364 0.250000 0.137765 7.0142 1.7952 6.1787 1 1 1 !** 7 0.000345 0.750000 0.093509 -0.0007 5.3855 4.1996 1 1 1 !** 8 0.501342 0.750000 0.080292 7.1602 5.3855 3.5973 1 1 1 !** 9 0.236973 0.750000 0.029012 3.3850 5.3855 1.2989 1 1 1 !** 10 0.764158 0.750000 0.028918 10.9194 5.3855 1.2856 1 1 1 !** 11 0.696611 0.250000 0.731828 9.9120 1.7952 32.8549 1 1 1 !** 12 0.408653 0.250000 0.763344 5.7947 1.7952 34.2753 1 1 1 !** 13 0.731465 0.750000 0.792934 10.4065 5.3855 35.5986 1 1 1 !** 14 0.263718 0.750000 0.796594 3.7214 5.3855 35.7710 1 1 1 !** 15 -0.005126 0.750000 0.847367 -0.1239 5.3855 38.0559 1 1 1 !** 16 0.508636 0.750000 0.862235 7.2178 5.3855 38.7148 1 1 1 !** 17 -0.000345 0.250000 0.906491 -0.0591 1.7952 40.7111 1 1 1 !** 18 0.498658 0.250000 0.919708 7.0717 1.7952 41.2961 1 1 1 !** 19 0.763027 0.250000 0.970988 10.8469 1.7952 43.5946 1 1 1 !** 20 0.235842 0.250000 0.971082 3.3126 1.7952 43.6079 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2916708170 -0.0000000000 -0.0172388307 b_vector -0.0000000000 7.1807094172 -0.0000000000 c_vector -0.0597319173 0.0000000000 44.9106765993 -- stress tensor obtained from iteration_unit_cell 259 -- -0.0000075679 0.0000000000 -0.0000002629 0.0000000000 0.0000084169 -0.0000000000 -0.0000002629 -0.0000000000 -0.0000010298 -- current cps and pos -- 4.3199237707 5.3855320629 12.0385558575 0.3033894535 0.7500000000 0.2681719994 8.4371949121 5.3855320629 10.6181720511 0.5913465904 0.7500000000 0.2366556681 3.8254386683 1.7951773543 9.2948388623 0.2685345303 0.2500000000 0.2070658647 10.5105497313 1.7951773543 9.1224197222 0.7362819723 0.2500000000 0.2034062511 0.0641422352 1.7951773543 6.8547536771 0.0051260126 0.2500000000 0.1526327939 7.0141790177 1.7951773543 6.1786533291 0.4913636818 0.2500000000 0.1377651003 -0.0006566066 5.3855320629 4.1995534156 0.0003448774 0.7500000000 0.0935091537 7.1602214044 5.3855320629 3.5973312315 0.5013421803 0.7500000000 0.0802921278 3.3850121821 5.3855320629 1.2988770698 0.2369733522 0.7500000000 0.0290123042 10.9193707166 5.3855320629 1.2855511448 0.7641582416 0.7500000000 0.0289179420 9.9120151290 1.7951773543 32.8548819111 0.6966105465 0.2500000000 0.7318280006 5.7947439876 1.7951773543 34.2752657175 0.4086534096 0.2500000000 0.7633443319 10.4065002314 5.3855320629 35.5985989063 0.7314654697 0.7500000000 0.7929341353 3.7213891684 5.3855320629 35.7710180464 0.2637180277 0.7500000000 0.7965937489 -0.1238741525 5.3855320629 38.0559229222 -0.0051260126 0.7500000000 0.8473672061 7.2177598820 5.3855320629 38.7147844395 0.5086363182 0.7500000000 0.8622348997 -0.0590753108 1.7951773543 40.7111231837 -0.0003448774 0.2500000000 0.9064908463 7.0717174953 1.7951773543 41.2961065370 0.4986578197 0.2500000000 0.9197078722 10.8469267176 1.7951773543 43.5945606987 0.7630266478 0.2500000000 0.9709876958 3.3125681831 1.7951773543 43.6078866238 0.2358417584 0.2500000000 0.9710820580 -- max. stress : 0.0000084169 -- -- force acting on the unit cell -- a_vector -0.0001081530 -0.0000000000 -0.0000037392 b_vector 0.0000000000 0.0000604393 0.0000000000 c_vector -0.0000113538 0.0000000000 -0.0000462340 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0014583033 -0.0000000000 -0.0000097246 b_vector 0.0000000000 0.0008796528 0.0000000000 c_vector -0.0000328563 0.0000000000 -0.0069968551 max: 0.0069968551 -- new lattice -- a_vector 14.2902125137 -0.0000000000 -0.0172485553 b_vector -0.0000000000 7.1815890700 -0.0000000000 c_vector -0.0597647736 0.0000000000 44.9036797441 -- new cps and pos -- 4.3194725257 5.3861918025 12.0366765465 0.3033894535 0.7500000000 0.2681719994 8.4363247737 5.3861918025 10.6165104550 0.5913465904 0.7500000000 0.2366556681 3.8250402601 1.7953972675 9.2933874410 0.2685345303 0.2500000000 0.2070658647 10.5094693257 1.7953972675 9.1209893581 0.7362819723 0.2500000000 0.2034062511 0.0641297450 1.7953972675 6.8536856777 0.0051260126 0.2500000000 0.1526327939 7.0134579340 1.7953972675 6.1776846283 0.4913636818 0.2500000000 0.1377651003 -0.0006601819 5.3861918025 4.1988991422 0.0003448774 0.7500000000 0.0935091537 7.1594876573 5.3861918025 3.5967645638 0.5013421803 0.7500000000 0.0802921278 3.3846656499 5.3861918025 1.2986717704 0.2369733522 0.7500000000 0.0290123042 10.9182553919 5.3861918025 1.2853413790 0.7641582416 0.7500000000 0.0289179420 9.9109752144 1.7953972675 32.8497546423 0.6966105465 0.2500000000 0.7318280006 5.7941229663 1.7953972675 34.2699207337 0.4086534096 0.2500000000 0.7633443319 10.4054074800 5.3861918025 35.5930437478 0.7314654697 0.7500000000 0.7929341353 3.7209784144 5.3861918025 35.7654418307 0.2637180277 0.7500000000 0.7965937489 -0.1238945186 5.3861918025 38.0499940664 -0.0051260126 0.7500000000 0.8473672061 7.2169898061 5.3861918025 38.7087465605 0.5086363182 0.7500000000 0.8622348997 -0.0591045917 1.7953972675 40.7047806019 -0.0003448774 0.2500000000 0.9064908463 7.0709600828 1.7953972675 41.2896666250 0.4986578197 0.2500000000 0.9197078722 10.8457820902 1.7953972675 43.5877594184 0.7630266478 0.2500000000 0.9709876958 3.3121923482 1.7953972675 43.6010898098 0.2358417584 0.2500000000 0.9710820580 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4397 0.0000 0.0002 14.2902 -0.0000 -0.0598 0.0000 0.8749 0.0000 -0.0000 7.1816 0.0000 0.0006 -0.0000 0.1399 -0.0172 -0.0000 44.9037 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.29022 a2= 7.18159 a3= 44.90372 a.u. a = 90.00000 b = 90.14542 g = 90.00000 deg. axis angle 19.55079 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4397 0.0000 0.0002 14.2902 -0.0000 -0.0598 0.0000 0.8749 0.0000 -0.0000 7.1816 0.0000 0.0006 -0.0000 0.1399 -0.0172 -0.0000 44.9037 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.319472526 5.386191802 12.036676546 0.000000000 2 8.436324774 5.386191802 10.616510455 0.000000000 3 3.825040260 1.795397267 9.293387441 0.000000000 4 10.509469326 1.795397267 9.120989358 0.000000000 5 0.064129745 1.795397267 6.853685678 0.000000000 6 7.013457934 1.795397267 6.177684628 0.000000000 7 -0.000660182 5.386191802 4.198899142 0.000000000 8 7.159487657 5.386191802 3.596764564 0.000000000 9 3.384665650 5.386191802 1.298671770 0.000000000 10 10.918255392 5.386191802 1.285341379 0.000000000 11 9.910975214 1.795397267 32.849754642 0.000000000 12 5.794122966 1.795397267 34.269920734 0.000000000 13 10.405407480 5.386191802 35.593043748 0.000000000 14 3.720978414 5.386191802 35.765441831 0.000000000 15 -0.123894519 5.386191802 38.049994066 0.000000000 16 7.216989806 5.386191802 38.708746561 0.000000000 17 -0.059104592 1.795397267 40.704780602 0.000000000 18 7.070960083 1.795397267 41.289666625 0.000000000 19 10.845782090 1.795397267 43.587759418 0.000000000 20 3.312192348 1.795397267 43.601089810 0.000000000 === Symmetrized internal coordinates === 1 0.303389453 0.750000000 0.268171999 2 0.591346590 0.750000000 0.236655668 3 0.268534530 0.250000000 0.207065865 4 0.736281972 0.250000000 0.203406251 5 0.005126013 0.250000000 0.152632794 6 0.491363682 0.250000000 0.137765100 7 0.000344877 0.750000000 0.093509154 8 0.501342180 0.750000000 0.080292128 9 0.236973352 0.750000000 0.029012304 10 0.764158242 0.750000000 0.028917942 11 0.696610547 0.250000000 0.731828001 12 0.408653410 0.250000000 0.763344332 13 0.731465470 0.750000000 0.792934135 14 0.263718028 0.750000000 0.796593749 15 -0.005126013 0.750000000 0.847367206 16 0.508636318 0.750000000 0.862234900 17 -0.000344877 0.250000000 0.906490846 18 0.498657820 0.250000000 0.919707872 19 0.763026648 0.250000000 0.970987696 20 0.235841758 0.250000000 0.971082058 === Lattice parameters === a ,b ,c = 14.29022292 7.18158907 44.90371952 Bohr alpha,beta,gamma = 90.00000000 90.14541510 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 -0.0000 3.5908 0.0000 1.0000 0.0000 0.5000 0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 3.5908 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 58 KNXP,KNYP,KNZP = 19 10 58 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 58 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5001 39837 39837 !pwBS kgp_reduced = 39837 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 39837 !kgp = 39837 !kgp_reduced = 39837 !|| ista_kngp, iend_kngp = 1, 1992, mp_kngp = 1992, kngp = 39837 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 775 n_rGpv = 19 10 58 mmdim = 38 20 116 !pwBS: g_list size = 38 20 116 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 130844928 228912640 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 207461056 232559936 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1098 -0.3281 0.0698 -0.2500 -0.3750 0.5000 0.5000 2 -0.1098 -0.1094 0.0698 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5003 5003 6187 !# JJT(=sum(iba)) = 9948 MEAN GRV = 3.99984603 !# pwbs kg_gamma = 0 ! iba( 1) = 4945, nbase( 4945, 1) = 6187 ! iba( 2) = 5003, nbase( 5003, 2) = 5671 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 1992, mp_kgpm = 1992, kgpm = 39837 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4945 <> !|| ik = 2 iba( 2) = 5003 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002071902457 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2071902457D-02 alf = 2.166667 aamin = 13.000000 ! kg = 39837 newldg = 13251 Ewald sum = 0.188358070511D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 16 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.83900 1 1 2 8 m_XC_cal_potential 0.08600 4 2 3 15 m_ES_Vnonlocal_W 0.03900 8 3 4 11 betar_dot_Psi 0.03400 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03300 42 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01500 1 7 8 16 evolve_WFs_in_subspace 0.01300 2 8 9 4 m_PP_local_part 0.01300 1 9 10 12 energy_eigen_values 0.01000 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00500 4 12 13 25 m_CD_mix_pulay 0.00100 1 13 14 23 m_CD_hardpart 0.00100 1 14 15 28 m_Force_term_Elocal_and_Epc 0.00100 1 15 16 30 m_CD_wd_chgq 0.00100 1 16 <> ---- iteration(total, unitcell, ionic, elelctronic) = 9775 260 1 1 ---- TOTAL ENERGY FOR 9775 -TH ITER= -49.660152821998 edel = 0.289448D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.327207770381 HA= 203.730417040247 XC= -22.030955918704 LO= -488.601677448093 NL= 17.556786118571 EW= 188.358070510547 PC= 0.000000000000 EN= -0.000000894947 PHYSICALLY CORRECT ENERGY = -49.660152374524 ### Warning(4202): Number of <> = 777, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 9775) >> no id subroutine name time(sec) r(%) count no(2) 1 17 decide_correction_vector 0.05700 22.09 6 1 2 21 evolve_WFs_in_subspace 0.05600 21.71 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 17.05 54 3 4 15 m_ES_Vnonlocal_W 0.04000 15.50 8 4 5 20 prepare_Hloc_phi 0.04000 15.50 6 5 6 11 betar_dot_Psi 0.03000 11.63 10 6 7 8 m_XC_cal_potential 0.02300 8.91 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.04 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00900 3.49 6 9 10 22 m_CD_softpart 0.00700 2.71 1 10 Total cputime of ( 9775 )-th iteration 0.25800 / 2121.458 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9776 260 1 2 ---- TOTAL ENERGY FOR 9776 -TH ITER= -76.192705810367 edel = -0.265326D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.551382752712 HA= 283.617233412800 XC= -24.245846277979 LO= -577.104126989309 NL= 20.630580780863 EW= 188.358070510547 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 66, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9777 260 1 3 ---- TOTAL ENERGY FOR 9777 -TH ITER= -77.816193916660 edel = -0.162349D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.652452589920 HA= 280.608876348019 XC= -24.379517310003 LO= -573.696623745615 NL= 19.640547690473 EW= 188.358070510547 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9778 260 1 4 ---- TOTAL ENERGY FOR 9778 -TH ITER= -78.202368046631 edel = -0.386174D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.212621234964 HA= 278.201450683212 XC= -24.274062509164 LO= -570.604014751022 NL= 18.903566784834 EW= 188.358070510547 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9779 260 1 5 ---- TOTAL ENERGY FOR 9779 -TH ITER= -78.435875883953 edel = -0.233508D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.326229280071 HA= 274.300172941602 XC= -23.959678031508 LO= -565.086819194543 NL= 17.626148609878 EW= 188.358070510547 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9780 260 1 6 ---- TOTAL ENERGY FOR 9780 -TH ITER= -78.465821342996 edel = -0.299455D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.337450728292 HA= 273.649685605446 XC= -23.961463718274 LO= -564.452364137827 NL= 17.602799668820 EW= 188.358070510547 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 9780) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06700 24.63 6 1 2 17 decide_correction_vector 0.06000 22.06 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 15.81 54 3 4 15 m_ES_Vnonlocal_W 0.04300 15.81 8 4 5 20 prepare_Hloc_phi 0.03800 13.97 6 5 6 11 betar_dot_Psi 0.03000 11.03 10 6 7 8 m_XC_cal_potential 0.02300 8.46 2 7 8 19 m_ES_orthogonal_phi_to_WFs 0.01300 4.78 6 8 9 16 evolve_WFs_in_subspace 0.01200 4.41 2 9 10 22 m_CD_softpart 0.00800 2.94 1 10 Total cputime of ( 9780 )-th iteration 0.27200 / 2122.769 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9781 260 1 7 ---- TOTAL ENERGY FOR 9781 -TH ITER= -78.530863492440 edel = -0.650421D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.296532831912 HA= 271.215949469111 XC= -23.947703462062 LO= -561.936517700848 NL= 17.482804858901 EW= 188.358070510547 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 9781) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.39 6 1 2 17 decide_correction_vector 0.05600 21.62 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04100 15.83 54 3 4 15 m_ES_Vnonlocal_W 0.04100 15.83 8 4 5 20 prepare_Hloc_phi 0.03800 14.67 6 5 6 11 betar_dot_Psi 0.03100 11.97 10 6 7 8 m_XC_cal_potential 0.02400 9.27 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.02 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00900 3.47 6 9 10 22 m_CD_softpart 0.00700 2.70 1 10 Total cputime of ( 9781 )-th iteration 0.25900 / 2123.027 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9782 260 1 8 ---- TOTAL ENERGY FOR 9782 -TH ITER= -78.546264369541 edel = -0.154009D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.248306041941 HA= 270.472207167102 XC= -23.929968767061 LO= -561.132518654459 NL= 17.437639332389 EW= 188.358070510547 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 418, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9783 260 1 9 ---- TOTAL ENERGY FOR 9783 -TH ITER= -78.581826680905 edel = -0.355623D-01 : SOLVER = SUBMAT + RMM3 KI= 30.163684516539 HA= 268.083328235617 XC= -23.897102726565 LO= -558.701261981404 NL= 17.411454764362 EW= 188.358070510547 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1491, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 9783) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03800 23.90 8 1 2 11 betar_dot_Psi 0.03300 20.75 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 16.98 36 3 4 8 m_XC_cal_potential 0.02400 15.09 2 4 5 16 evolve_WFs_in_subspace 0.01200 7.55 2 5 6 22 m_CD_softpart 0.00700 4.40 1 6 7 12 energy_eigen_values 0.00400 2.52 2 7 8 10 modified_gram_schmidt 0.00300 1.89 2 8 9 25 m_CD_mix_pulay 0.00100 0.63 1 9 Total cputime of ( 9783 )-th iteration 0.15900 / 2123.445 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9784 260 1 10 ---- TOTAL ENERGY FOR 9784 -TH ITER= -78.592625533973 edel = -0.107989D-01 : SOLVER = SUBMAT + RMM3 KI= 30.130312133704 HA= 266.916661762240 XC= -23.884841438021 LO= -557.515084252884 NL= 17.402255750441 EW= 188.358070510547 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 915, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9785 260 1 11 ---- TOTAL ENERGY FOR 9785 -TH ITER= -78.595205696958 edel = -0.258016D-02 : SOLVER = SUBMAT + RMM3 KI= 30.140219889836 HA= 266.791326695917 XC= -23.887855918635 LO= -557.410689152534 NL= 17.413722277911 EW= 188.358070510547 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3396, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9786 260 1 12 ---- TOTAL ENERGY FOR 9786 -TH ITER= -78.598971979638 edel = -0.376628D-02 : SOLVER = SUBMAT + RMM3 KI= 30.126896703151 HA= 265.807518829336 XC= -23.881951197005 LO= -556.421655179194 NL= 17.412148353527 EW= 188.358070510547 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3668, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9787 260 1 13 ---- TOTAL ENERGY FOR 9787 -TH ITER= -78.604061706307 edel = -0.508973D-02 : SOLVER = SUBMAT + RMM3 KI= 30.076072366396 HA= 264.518991785631 XC= -23.861643228111 LO= -555.086436684993 NL= 17.390883544223 EW= 188.358070510547 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3939, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9788 260 1 14 ---- TOTAL ENERGY FOR 9788 -TH ITER= -78.603579036653 edel = 0.482670D-03 : SOLVER = SUBMAT + RMM3 KI= 30.044338080150 HA= 263.790553270155 XC= -23.848937883653 LO= -554.320431373177 NL= 17.372828359326 EW= 188.358070510547 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1584, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9789 260 1 15 ---- TOTAL ENERGY FOR 9789 -TH ITER= -78.604825409788 edel = -0.124637D-02 : SOLVER = SUBMAT + RMM3 KI= 30.054467675640 HA= 264.468278575741 XC= -23.853907453838 LO= -555.005083933804 NL= 17.373349215926 EW= 188.358070510547 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1227, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9790 260 1 16 ---- TOTAL ENERGY FOR 9790 -TH ITER= -78.604870740713 edel = -0.453309D-04 : SOLVER = SUBMAT + RMM3 KI= 30.051978963595 HA= 264.485895476602 XC= -23.853104048365 LO= -555.020040934371 NL= 17.372329291279 EW= 188.358070510547 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9791 260 1 17 ---- TOTAL ENERGY FOR 9791 -TH ITER= -78.604877608998 edel = -0.686829D-05 : SOLVER = SUBMAT + RMM3 KI= 30.054808742490 HA= 264.563737172337 XC= -23.854499700457 LO= -555.102592463289 NL= 17.375598129373 EW= 188.358070510547 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9792 260 1 18 ---- TOTAL ENERGY FOR 9792 -TH ITER= -78.604915210305 edel = -0.376013D-04 : SOLVER = SUBMAT + RMM3 KI= 30.051410293528 HA= 264.496665323725 XC= -23.853121370045 LO= -555.031544305052 NL= 17.373604336991 EW= 188.358070510547 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9793 260 1 19 ---- TOTAL ENERGY FOR 9793 -TH ITER= -78.604945719893 edel = -0.305096D-04 : SOLVER = SUBMAT + RMM3 KI= 30.049559311752 HA= 264.447187324273 XC= -23.852324323785 LO= -554.980755215669 NL= 17.373316672991 EW= 188.358070510547 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9794 260 1 20 ---- TOTAL ENERGY FOR 9794 -TH ITER= -78.604961366214 edel = -0.156463D-04 : SOLVER = SUBMAT + RMM3 KI= 30.047232782618 HA= 264.361405338650 XC= -23.851333787418 LO= -554.892596450062 NL= 17.372260239452 EW= 188.358070510547 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9795 260 1 21 ---- TOTAL ENERGY FOR 9795 -TH ITER= -78.604962644040 edel = -0.127783D-05 : SOLVER = SUBMAT + RMM3 KI= 30.047380074159 HA= 264.344332052140 XC= -23.851410940158 LO= -554.875896313693 NL= 17.372561972965 EW= 188.358070510547 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9796 260 1 22 ---- TOTAL ENERGY FOR 9796 -TH ITER= -78.604963113361 edel = -0.469321D-06 : SOLVER = SUBMAT + RMM3 KI= 30.047466143802 HA= 264.338948670163 XC= -23.851417178543 LO= -554.870667612807 NL= 17.372636353478 EW= 188.358070510547 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9797 260 1 23 ---- TOTAL ENERGY FOR 9797 -TH ITER= -78.604963550981 edel = -0.437621D-06 : SOLVER = SUBMAT + RMM3 KI= 30.047554979852 HA= 264.341711484260 XC= -23.851457090952 LO= -554.873552007767 NL= 17.372708573079 EW= 188.358070510547 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9798 260 1 24 ---- TOTAL ENERGY FOR 9798 -TH ITER= -78.604963932930 edel = -0.381949D-06 : SOLVER = SUBMAT + RMM3 KI= 30.047687228575 HA= 264.349316845154 XC= -23.851510706362 LO= -554.881306570018 NL= 17.372778759174 EW= 188.358070510547 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9799 260 1 25 ---- TOTAL ENERGY FOR 9799 -TH ITER= -78.604964061511 edel = -0.128581D-06 : SOLVER = SUBMAT + RMM3 KI= 30.047688998184 HA= 264.352589312802 XC= -23.851513682718 LO= -554.884555856504 NL= 17.372756656178 EW= 188.358070510547 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9800 260 1 26 ---- TOTAL ENERGY FOR 9800 -TH ITER= -78.604964116917 edel = -0.554052D-07 : SOLVER = SUBMAT + RMM3 KI= 30.047658741506 HA= 264.354981024541 XC= -23.851500448842 LO= -554.886895613550 NL= 17.372721668882 EW= 188.358070510547 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9801 260 1 27 ---- TOTAL ENERGY FOR 9801 -TH ITER= -78.604964141952 edel = -0.250355D-07 : SOLVER = SUBMAT + RMM3 KI= 30.047649832486 HA= 264.354750994313 XC= -23.851496948483 LO= -554.886662603283 NL= 17.372724072467 EW= 188.358070510547 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9802 260 1 28 ---- TOTAL ENERGY FOR 9802 -TH ITER= -78.604964151173 edel = -0.922118D-08 : SOLVER = SUBMAT + RMM3 KI= 30.047644016169 HA= 264.354067690341 XC= -23.851494925638 LO= -554.885974634633 NL= 17.372723192041 EW= 188.358070510547 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9803 260 1 29 ---- TOTAL ENERGY FOR 9803 -TH ITER= -78.604964157453 edel = -0.628003D-08 : SOLVER = SUBMAT + RMM3 KI= 30.047634126552 HA= 264.353704945820 XC= -23.851490861926 LO= -554.885602372051 NL= 17.372719493606 EW= 188.358070510547 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9804 260 1 30 ---- TOTAL ENERGY FOR 9804 -TH ITER= -78.604964159840 edel = -0.238703D-08 : SOLVER = SUBMAT + RMM3 KI= 30.047641462184 HA= 264.353732300872 XC= -23.851493483573 LO= -554.885643347096 NL= 17.372728397226 EW= 188.358070510547 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9805 260 1 31 ---- TOTAL ENERGY FOR 9805 -TH ITER= -78.604964161865 edel = -0.202468D-08 : SOLVER = SUBMAT + RMM3 KI= 30.047632976692 HA= 264.353437949003 XC= -23.851490121867 LO= -554.885339164450 NL= 17.372723688211 EW= 188.358070510547 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9806 260 1 32 ---- TOTAL ENERGY FOR 9806 -TH ITER= -78.604964162581 edel = -0.715602D-09 : SOLVER = SUBMAT + RMM3 KI= 30.047631408974 HA= 264.353451915234 XC= -23.851489637884 LO= -554.885351233768 NL= 17.372722874316 EW= 188.358070510547 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.7156D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.979427402545D-03 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 9806 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.319473 5.386192 12.036677 -0.000074 0.000000 0.000977 0.000979 !forc 2 11 9.910975 1.795397 32.849755 0.000074 0.000000 -0.000977 0.000979 !forc 3 2 8.436325 5.386192 10.616510 0.000056 0.000000 0.000944 0.000945 !forc 4 12 5.794123 1.795397 34.269921 -0.000056 0.000000 -0.000944 0.000945 !forc 5 3 3.825040 1.795397 9.293387 -0.000021 0.000000 0.000855 0.000856 !forc 6 13 10.405407 5.386192 35.593044 0.000021 0.000000 -0.000855 0.000856 !forc 7 4 10.509469 1.795397 9.120989 -0.000027 0.000000 0.000804 0.000805 !forc 8 14 3.720978 5.386192 35.765442 0.000027 0.000000 -0.000804 0.000805 !forc 9 5 0.064130 1.795397 6.853686 -0.000019 0.000000 0.000535 0.000535 !forc 10 15 -0.123895 5.386192 38.049994 0.000019 0.000000 -0.000535 0.000535 STRESS TENSOR KI 0.0043097367 0.0000000000 0.0000094018 0.0000000000 0.0043405281 0.0000000000 0.0000094018 0.0000000000 0.0043904010 STRESS TENSOR G1 -0.0004282993 -0.0000000000 -0.0000045803 -0.0000000000 -0.0004266132 -0.0000000000 -0.0000045803 -0.0000000000 -0.0004385730 STRESS TENSOR G2 0.0003035308 0.0000000000 0.0000030364 0.0000000000 0.0003034480 0.0000000000 0.0000030364 0.0000000000 0.0003097192 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014608858 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014608858 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014608858 STRESS TENSOR XC -0.0015856542 -0.0000000000 -0.0000015439 -0.0000000000 -0.0015840510 -0.0000000000 -0.0000015439 -0.0000000000 -0.0015897396 STRESS TENSOR LO -0.1158599340 -0.0000000000 0.0009945646 -0.0000000000 -0.1178839858 0.0000000000 0.0009945646 0.0000000000 0.1113911107 STRESS TENSOR HA 0.0558072805 0.0000000000 -0.0003123252 0.0000000000 0.0566512279 -0.0000000000 -0.0003123252 -0.0000000000 -0.0550938890 STRESS TENSOR NL 0.0052866255 0.0000000000 -0.0000536664 0.0000000000 0.0052922248 0.0000000000 -0.0000536664 0.0000000000 0.0052548121 STRESS TENSOR EW 0.0520348939 0.0000000000 -0.0006367088 0.0000000000 0.0531921730 -0.0000000000 -0.0006367088 -0.0000000000 -0.0643533851 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000070515 0.0000000000 -0.0000002779 0.0000000000 0.0000081170 -0.0000000000 -0.0000002779 -0.0000000000 -0.0000006898 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000070515 0.0000000000 -0.0000002779 0.0000000000 0.0000081170 -0.0000000000 -0.0000002779 -0.0000000000 -0.0000006898 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.31947253 5.38619180 12.03667655 0.3033895 0.7500000 0.2681720 !ion 2 8.43632477 5.38619180 10.61651046 0.5913466 0.7500000 0.2366557 !ion 3 3.82504026 1.79539727 9.29338744 0.2685345 0.2500000 0.2070659 !ion 4 10.50946933 1.79539727 9.12098936 0.7362820 0.2500000 0.2034063 !ion 5 0.06412974 1.79539727 6.85368568 0.0051260 0.2500000 0.1526328 !ion 6 7.01345793 1.79539727 6.17768463 0.4913637 0.2500000 0.1377651 !ion 7 -0.00066018 5.38619180 4.19889914 0.0003449 0.7500000 0.0935092 !ion 8 7.15948766 5.38619180 3.59676456 0.5013422 0.7500000 0.0802921 !ion 9 3.38466565 5.38619180 1.29867177 0.2369734 0.7500000 0.0290123 !ion 10 10.91825539 5.38619180 1.28534138 0.7641582 0.7500000 0.0289179 !ion 11 9.91097521 1.79539727 32.84975464 0.6966105 0.2500000 0.7318280 !ion 12 5.79412297 1.79539727 34.26992073 0.4086534 0.2500000 0.7633443 !ion 13 10.40540748 5.38619180 35.59304375 0.7314655 0.7500000 0.7929341 !ion 14 3.72097841 5.38619180 35.76544183 0.2637180 0.7500000 0.7965937 !ion 15 -0.12389452 5.38619180 38.04999407 -0.0051260 0.7500000 0.8473672 !ion 16 7.21698981 5.38619180 38.70874656 0.5086363 0.7500000 0.8622349 !ion 17 -0.05910459 1.79539727 40.70478060 -0.0003449 0.2500000 0.9064908 !ion 18 7.07096008 1.79539727 41.28966662 0.4986578 0.2500000 0.9197079 !ion 19 10.84578209 1.79539727 43.58775942 0.7630266 0.2500000 0.9709877 !ion 20 3.31219235 1.79539727 43.60108981 0.2358418 0.2500000 0.9710821 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.07358421 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.010829 0.022018 0.029024 0.076322 0.087691 0.104080 ik = 2 0.034894 0.048019 0.054635 0.104503 0.105885 0.135532 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.04000 8 2 3 11 betar_dot_Psi 0.03100 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02900 36 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01300 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00500 2 8 9 25 m_CD_mix_pulay 0.00200 1 9 10 10 modified_gram_schmidt 0.00200 2 10 11 23 m_CD_hardpart 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303389 0.750000 0.268172 4.3195 5.3862 12.0367 1 1 1 !** 2 0.591347 0.750000 0.236656 8.4363 5.3862 10.6165 1 1 1 !** 3 0.268535 0.250000 0.207066 3.8250 1.7954 9.2934 1 1 1 !** 4 0.736282 0.250000 0.203406 10.5095 1.7954 9.1210 1 1 1 !** 5 0.005126 0.250000 0.152633 0.0641 1.7954 6.8537 1 1 1 !** 6 0.491364 0.250000 0.137765 7.0135 1.7954 6.1777 1 1 1 !** 7 0.000345 0.750000 0.093509 -0.0007 5.3862 4.1989 1 1 1 !** 8 0.501342 0.750000 0.080292 7.1595 5.3862 3.5968 1 1 1 !** 9 0.236973 0.750000 0.029012 3.3847 5.3862 1.2987 1 1 1 !** 10 0.764158 0.750000 0.028918 10.9183 5.3862 1.2853 1 1 1 !** 11 0.696611 0.250000 0.731828 9.9110 1.7954 32.8498 1 1 1 !** 12 0.408653 0.250000 0.763344 5.7941 1.7954 34.2699 1 1 1 !** 13 0.731465 0.750000 0.792934 10.4054 5.3862 35.5930 1 1 1 !** 14 0.263718 0.750000 0.796594 3.7210 5.3862 35.7654 1 1 1 !** 15 -0.005126 0.750000 0.847367 -0.1239 5.3862 38.0500 1 1 1 !** 16 0.508636 0.750000 0.862235 7.2170 5.3862 38.7087 1 1 1 !** 17 -0.000345 0.250000 0.906491 -0.0591 1.7954 40.7048 1 1 1 !** 18 0.498658 0.250000 0.919708 7.0710 1.7954 41.2897 1 1 1 !** 19 0.763027 0.250000 0.970988 10.8458 1.7954 43.5878 1 1 1 !** 20 0.235842 0.250000 0.971082 3.3122 1.7954 43.6011 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2902125137 -0.0000000000 -0.0172485553 b_vector -0.0000000000 7.1815890700 -0.0000000000 c_vector -0.0597647736 0.0000000000 44.9036797441 -- stress tensor obtained from iteration_unit_cell 260 -- -0.0000070515 0.0000000000 -0.0000002779 0.0000000000 0.0000081170 -0.0000000000 -0.0000002779 -0.0000000000 -0.0000006898 -- current cps and pos -- 4.3194725257 5.3861918025 12.0366765465 0.3033894535 0.7500000000 0.2681719994 8.4363247737 5.3861918025 10.6165104550 0.5913465904 0.7500000000 0.2366556681 3.8250402601 1.7953972675 9.2933874410 0.2685345303 0.2500000000 0.2070658647 10.5094693257 1.7953972675 9.1209893581 0.7362819723 0.2500000000 0.2034062511 0.0641297450 1.7953972675 6.8536856777 0.0051260126 0.2500000000 0.1526327939 7.0134579340 1.7953972675 6.1776846283 0.4913636818 0.2500000000 0.1377651003 -0.0006601819 5.3861918025 4.1988991422 0.0003448774 0.7500000000 0.0935091537 7.1594876573 5.3861918025 3.5967645638 0.5013421803 0.7500000000 0.0802921278 3.3846656499 5.3861918025 1.2986717704 0.2369733522 0.7500000000 0.0290123042 10.9182553919 5.3861918025 1.2853413790 0.7641582416 0.7500000000 0.0289179420 9.9109752144 1.7953972675 32.8497546423 0.6966105465 0.2500000000 0.7318280006 5.7941229663 1.7953972675 34.2699207337 0.4086534096 0.2500000000 0.7633443319 10.4054074800 5.3861918025 35.5930437478 0.7314654697 0.7500000000 0.7929341353 3.7209784144 5.3861918025 35.7654418307 0.2637180277 0.7500000000 0.7965937489 -0.1238945186 5.3861918025 38.0499940664 -0.0051260126 0.7500000000 0.8473672061 7.2169898061 5.3861918025 38.7087465605 0.5086363182 0.7500000000 0.8622348997 -0.0591045917 1.7953972675 40.7047806019 -0.0003448774 0.2500000000 0.9064908463 7.0709600828 1.7953972675 41.2896666250 0.4986578197 0.2500000000 0.9197078722 10.8457820902 1.7953972675 43.5877594184 0.7630266478 0.2500000000 0.9709876958 3.3121923482 1.7953972675 43.6010898098 0.2358417584 0.2500000000 0.9710820580 -- max. stress : 0.0000081170 -- -- force acting on the unit cell -- a_vector -0.0001007631 -0.0000000000 -0.0000039596 b_vector 0.0000000000 0.0000582933 0.0000000000 c_vector -0.0000120580 0.0000000000 -0.0000309588 !** WARNING dx dot dg is negative for history 5 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0012931022 -0.0000000000 -0.0000136138 b_vector 0.0000000000 0.0007775592 0.0000000000 c_vector -0.0000440438 0.0000000000 -0.0055597769 max: 0.0055597769 -- new lattice -- a_vector 14.2889194115 -0.0000000000 -0.0172621691 b_vector -0.0000000000 7.1823666292 -0.0000000000 c_vector -0.0598088174 0.0000000000 44.8981199672 -- new cps and pos -- 4.3190684009 5.3867749719 12.0351814397 0.3033894535 0.7500000000 0.2681719994 8.4355496790 5.3867749719 10.6151866519 0.5913465904 0.7500000000 0.2366556681 3.8246838975 1.7955916573 9.2922325452 0.2685345303 0.2500000000 0.2070658647 10.5085082790 1.7955916573 9.1198484411 0.7362819723 0.2500000000 0.2034062511 0.0641163940 1.7955916573 6.8528370036 0.0051260126 0.2500000000 0.1526327939 7.0128164828 1.7955916573 6.1769119957 0.4913636818 0.2500000000 0.1377651003 -0.0006647463 5.3867749719 4.1983792475 0.0003448774 0.7500000000 0.0935091537 7.1588358343 5.3867749719 3.5963113323 0.5013421803 0.7500000000 0.0802921278 3.3843579413 5.3867749719 1.2985072424 0.2369733522 0.7500000000 0.0290123042 10.9172659835 5.3867749719 1.2851701986 0.7641582416 0.7500000000 0.0289179420 9.9100421932 1.7955916573 32.8456763584 0.6966105465 0.2500000000 0.7318280006 5.7935609151 1.7955916573 34.2656711462 0.4086534096 0.2500000000 0.7633443319 10.4044266965 5.3867749719 35.5886252529 0.7314654697 0.7500000000 0.7929341353 3.7206023150 5.3867749719 35.7610093570 0.2637180277 0.7500000000 0.7965937489 -0.1239252114 5.3867749719 38.0452829636 -0.0051260126 0.7500000000 0.8473672061 7.2162941112 5.3867749719 38.7039458023 0.5086363182 0.7500000000 0.8622348997 -0.0591440711 1.7955916573 40.6997407197 -0.0003448774 0.2500000000 0.9064908463 7.0702747598 1.7955916573 41.2845464658 0.4986578197 0.2500000000 0.9197078722 10.8447526528 1.7955916573 43.5823505557 0.7630266478 0.2500000000 0.9709876958 3.3118446105 1.7955916573 43.5956875995 0.2358417584 0.2500000000 0.9710820580 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4397 0.0000 0.0002 14.2889 -0.0000 -0.0598 0.0000 0.8748 0.0000 -0.0000 7.1824 0.0000 0.0006 -0.0000 0.1399 -0.0173 -0.0000 44.8981 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.28893 a2= 7.18237 a3= 44.89816 a.u. a = 90.00000 b = 90.14554 g = 90.00000 deg. axis angle 19.55208 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4397 0.0000 0.0002 14.2889 -0.0000 -0.0598 0.0000 0.8748 0.0000 -0.0000 7.1824 0.0000 0.0006 -0.0000 0.1399 -0.0173 -0.0000 44.8981 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.319068401 5.386774972 12.035181440 0.000000000 2 8.435549679 5.386774972 10.615186652 0.000000000 3 3.824683898 1.795591657 9.292232545 0.000000000 4 10.508508279 1.795591657 9.119848441 0.000000000 5 0.064116394 1.795591657 6.852837004 0.000000000 6 7.012816483 1.795591657 6.176911996 0.000000000 7 -0.000664746 5.386774972 4.198379248 0.000000000 8 7.158835834 5.386774972 3.596311332 0.000000000 9 3.384357941 5.386774972 1.298507242 0.000000000 10 10.917265984 5.386774972 1.285170199 0.000000000 11 9.910042193 1.795591657 32.845676358 0.000000000 12 5.793560915 1.795591657 34.265671146 0.000000000 13 10.404426697 5.386774972 35.588625253 0.000000000 14 3.720602315 5.386774972 35.761009357 0.000000000 15 -0.123925211 5.386774972 38.045282964 0.000000000 16 7.216294111 5.386774972 38.703945802 0.000000000 17 -0.059144071 1.795591657 40.699740720 0.000000000 18 7.070274760 1.795591657 41.284546466 0.000000000 19 10.844752653 1.795591657 43.582350556 0.000000000 20 3.311844611 1.795591657 43.595687599 0.000000000 === Symmetrized internal coordinates === 1 0.303389453 0.750000000 0.268171999 2 0.591346590 0.750000000 0.236655668 3 0.268534530 0.250000000 0.207065865 4 0.736281972 0.250000000 0.203406251 5 0.005126013 0.250000000 0.152632794 6 0.491363682 0.250000000 0.137765100 7 0.000344877 0.750000000 0.093509154 8 0.501342180 0.750000000 0.080292128 9 0.236973352 0.750000000 0.029012304 10 0.764158242 0.750000000 0.028917942 11 0.696610547 0.250000000 0.731828001 12 0.408653410 0.250000000 0.763344332 13 0.731465470 0.750000000 0.792934135 14 0.263718028 0.750000000 0.796593749 15 -0.005126013 0.750000000 0.847367206 16 0.508636318 0.750000000 0.862234900 17 -0.000344877 0.250000000 0.906490846 18 0.498657820 0.250000000 0.919707872 19 0.763026648 0.250000000 0.970987696 20 0.235841758 0.250000000 0.971082058 === Lattice parameters === a ,b ,c = 14.28892984 7.18236663 44.89815980 Bohr alpha,beta,gamma = 90.00000000 90.14554160 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 -0.0000 3.5912 0.0000 1.0000 0.0000 0.5000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 3.5912 -0.0000 -1.0000 -0.0000 0.5000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 58 KNXP,KNYP,KNZP = 19 10 58 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 58 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5001 39833 39833 !pwBS kgp_reduced = 39833 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 39833 !kgp = 39833 !kgp_reduced = 39833 !|| ista_kngp, iend_kngp = 1, 1992, mp_kngp = 1992, kngp = 39833 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 775 n_rGpv = 19 10 58 mmdim = 38 20 116 !pwBS: g_list size = 38 20 116 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 145762752 223618752 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 217734464 217755520 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1098 -0.3281 0.0698 -0.2500 -0.3750 0.5000 0.5000 2 -0.1098 -0.1094 0.0698 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5002 5002 6187 !# JJT(=sum(iba)) = 9946 MEAN GRV = 3.99955304 !# pwbs kg_gamma = 0 ! iba( 1) = 4944, nbase( 4944, 1) = 6187 ! iba( 2) = 5002, nbase( 5002, 2) = 5671 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 1992, mp_kgpm = 1992, kgpm = 39833 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4944 <> !|| ik = 2 iba( 2) = 5002 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002072122201 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2072122201D-02 alf = 2.166667 aamin = 13.000000 ! kg = 39833 newldg = 13247 Ewald sum = 0.188316506910D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.83800 1 1 2 8 m_XC_cal_potential 0.08700 4 2 3 15 m_ES_Vnonlocal_W 0.04000 8 3 4 11 betar_dot_Psi 0.03700 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03300 42 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 16 evolve_WFs_in_subspace 0.01300 2 8 9 4 m_PP_local_part 0.01300 1 9 10 12 energy_eigen_values 0.01000 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00400 4 12 13 25 m_CD_mix_pulay 0.00200 1 13 14 23 m_CD_hardpart 0.00100 1 14 15 30 m_CD_wd_chgq 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 9807 261 1 1 ---- TOTAL ENERGY FOR 9807 -TH ITER= -49.238679376223 edel = 0.293663D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.037311191557 HA= 199.803109493172 XC= -22.012593234746 LO= -484.078113984655 NL= 17.695100248029 EW= 188.316506910420 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 979, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 9807) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.66 6 1 2 17 decide_correction_vector 0.05300 20.70 6 2 3 15 m_ES_Vnonlocal_W 0.04100 16.02 8 3 4 13 m_ES_WF_in_Rspace(1) 0.03800 14.84 54 4 5 20 prepare_Hloc_phi 0.03800 14.84 6 5 6 11 betar_dot_Psi 0.02900 11.33 10 6 7 8 m_XC_cal_potential 0.02300 8.98 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.08 2 8 9 22 m_CD_softpart 0.00800 3.12 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.73 6 10 Total cputime of ( 9807 )-th iteration 0.25600 / 2128.429 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9808 261 1 2 ---- TOTAL ENERGY FOR 9808 -TH ITER= -75.889457804270 edel = -0.266508D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.671191991076 HA= 286.985801269084 XC= -24.294495187235 LO= -580.361952756347 NL= 20.793489968732 EW= 188.316506910420 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 96, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9809 261 1 3 ---- TOTAL ENERGY FOR 9809 -TH ITER= -77.695588010985 edel = -0.180613D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.651101061178 HA= 282.761126716459 XC= -24.386241929684 LO= -575.677790373809 NL= 19.639709604452 EW= 188.316506910420 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9810 261 1 4 ---- TOTAL ENERGY FOR 9810 -TH ITER= -78.189626262685 edel = -0.494038D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.197985273899 HA= 278.378225161466 XC= -24.271516014886 LO= -570.705798140028 NL= 18.894970546444 EW= 188.316506910420 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9811 261 1 5 ---- TOTAL ENERGY FOR 9811 -TH ITER= -78.438804086941 edel = -0.249178D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.358179486900 HA= 274.222193488807 XC= -23.970759376179 LO= -565.034401481291 NL= 17.669476884401 EW= 188.316506910420 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9812 261 1 6 ---- TOTAL ENERGY FOR 9812 -TH ITER= -78.471513650945 edel = -0.327096D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.324021996020 HA= 273.379502121737 XC= -23.956691799182 LO= -564.126937845863 NL= 17.592084965923 EW= 188.316506910420 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9813 261 1 7 ---- TOTAL ENERGY FOR 9813 -TH ITER= -78.517670251183 edel = -0.461566D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.319689317636 HA= 271.713252129786 XC= -23.955765839130 LO= -562.408324722808 NL= 17.496971952913 EW= 188.316506910420 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9814 261 1 8 ---- TOTAL ENERGY FOR 9814 -TH ITER= -78.533276544676 edel = -0.156063D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.279988985901 HA= 271.048791196817 XC= -23.940998971836 LO= -561.695295022812 NL= 17.457730356834 EW= 188.316506910420 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 220, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9815 261 1 9 ---- TOTAL ENERGY FOR 9815 -TH ITER= -78.578150167338 edel = -0.448736D-01 : SOLVER = SUBMAT + RMM3 KI= 30.178190716212 HA= 268.269718624274 XC= -23.902366589915 LO= -558.863866848758 NL= 17.423667020428 EW= 188.316506910420 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1358, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 9815) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.64 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02900 18.59 36 2 3 11 betar_dot_Psi 0.02900 18.59 10 3 4 8 m_XC_cal_potential 0.02400 15.38 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.33 2 5 6 22 m_CD_softpart 0.00700 4.49 1 6 7 12 energy_eigen_values 0.00500 3.21 2 7 8 10 modified_gram_schmidt 0.00200 1.28 2 8 9 23 m_CD_hardpart 0.00100 0.64 1 9 Total cputime of ( 9815 )-th iteration 0.15600 / 2130.379 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9816 261 1 10 ---- TOTAL ENERGY FOR 9816 -TH ITER= -78.590302411409 edel = -0.121522D-01 : SOLVER = SUBMAT + RMM3 KI= 30.124580650496 HA= 266.805043916705 XC= -23.882814332819 LO= -557.354707317413 NL= 17.401087761201 EW= 188.316506910420 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 404, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9817 261 1 11 ---- TOTAL ENERGY FOR 9817 -TH ITER= -78.592610952635 edel = -0.230854D-02 : SOLVER = SUBMAT + RMM3 KI= 30.133739386489 HA= 267.002238658414 XC= -23.886127760307 LO= -557.567117267074 NL= 17.408149119424 EW= 188.316506910420 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2693, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9818 261 1 12 ---- TOTAL ENERGY FOR 9818 -TH ITER= -78.593992446525 edel = -0.138149D-02 : SOLVER = SUBMAT + RMM3 KI= 30.138728380410 HA= 266.364935746296 XC= -23.887021607447 LO= -556.936702980604 NL= 17.409561104400 EW= 188.316506910420 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3416, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9819 261 1 13 ---- TOTAL ENERGY FOR 9819 -TH ITER= -78.602231413076 edel = -0.823897D-02 : SOLVER = SUBMAT + RMM3 KI= 30.103468036308 HA= 265.154616610838 XC= -23.873007364400 LO= -555.702778243507 NL= 17.398962637265 EW= 188.316506910420 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3953, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9820 261 1 14 ---- TOTAL ENERGY FOR 9820 -TH ITER= -78.603672099387 edel = -0.144069D-02 : SOLVER = SUBMAT + RMM3 KI= 30.065979269484 HA= 263.985986597968 XC= -23.857156456233 LO= -554.499739857954 NL= 17.384751436927 EW= 188.316506910420 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3392, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9821 261 1 15 ---- TOTAL ENERGY FOR 9821 -TH ITER= -78.604584302891 edel = -0.912204D-03 : SOLVER = SUBMAT + RMM3 KI= 30.054613560495 HA= 264.072001323421 XC= -23.853630495573 LO= -554.564509134855 NL= 17.370433533201 EW= 188.316506910420 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1784, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9822 261 1 16 ---- TOTAL ENERGY FOR 9822 -TH ITER= -78.604859560031 edel = -0.275257D-03 : SOLVER = SUBMAT + RMM3 KI= 30.050810219152 HA= 264.293357385199 XC= -23.852414970523 LO= -554.784527245245 NL= 17.371408140967 EW= 188.316506910420 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9823 261 1 17 ---- TOTAL ENERGY FOR 9823 -TH ITER= -78.604913995207 edel = -0.544352D-04 : SOLVER = SUBMAT + RMM3 KI= 30.052862943154 HA= 264.420564773760 XC= -23.853677004571 LO= -554.914947562866 NL= 17.373775944896 EW= 188.316506910420 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9824 261 1 18 ---- TOTAL ENERGY FOR 9824 -TH ITER= -78.604892742554 edel = 0.212527D-04 : SOLVER = SUBMAT + RMM3 KI= 30.052307960774 HA= 264.478983796750 XC= -23.853537707667 LO= -554.973099059364 NL= 17.373945356533 EW= 188.316506910420 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9825 261 1 19 ---- TOTAL ENERGY FOR 9825 -TH ITER= -78.604926796934 edel = -0.340544D-04 : SOLVER = SUBMAT + RMM3 KI= 30.050678253952 HA= 264.427479615037 XC= -23.852803353574 LO= -554.920194661997 NL= 17.373406439229 EW= 188.316506910420 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9826 261 1 20 ---- TOTAL ENERGY FOR 9826 -TH ITER= -78.604952586844 edel = -0.257899D-04 : SOLVER = SUBMAT + RMM3 KI= 30.048877949937 HA= 264.328128909470 XC= -23.852013396767 LO= -554.819467083893 NL= 17.373014123989 EW= 188.316506910420 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9827 261 1 21 ---- TOTAL ENERGY FOR 9827 -TH ITER= -78.604954650242 edel = -0.206340D-05 : SOLVER = SUBMAT + RMM3 KI= 30.048812243925 HA= 264.308032729280 XC= -23.851997403566 LO= -554.799384477910 NL= 17.373075347609 EW= 188.316506910420 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9828 261 1 22 ---- TOTAL ENERGY FOR 9828 -TH ITER= -78.604954883558 edel = -0.233316D-06 : SOLVER = SUBMAT + RMM3 KI= 30.048533655162 HA= 264.294623027352 XC= -23.851864894638 LO= -554.785681224258 NL= 17.372927642404 EW= 188.316506910420 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9829 261 1 23 ---- TOTAL ENERGY FOR 9829 -TH ITER= -78.604955772971 edel = -0.889413D-06 : SOLVER = SUBMAT + RMM3 KI= 30.048708534277 HA= 264.302887063108 XC= -23.851937443321 LO= -554.794166008434 NL= 17.373045170979 EW= 188.316506910420 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9830 261 1 24 ---- TOTAL ENERGY FOR 9830 -TH ITER= -78.604956115376 edel = -0.342405D-06 : SOLVER = SUBMAT + RMM3 KI= 30.048707289502 HA= 264.305894995202 XC= -23.851936570890 LO= -554.797173384365 NL= 17.373044644754 EW= 188.316506910420 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 9830) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 23.81 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02800 16.67 36 2 3 11 betar_dot_Psi 0.02800 16.67 10 3 4 8 m_XC_cal_potential 0.02300 13.69 2 4 5 10 modified_gram_schmidt 0.01400 8.33 2 5 6 16 evolve_WFs_in_subspace 0.01300 7.74 2 6 7 22 m_CD_softpart 0.00700 4.17 1 7 8 12 energy_eigen_values 0.00400 2.38 2 8 9 25 m_CD_mix_pulay 0.00100 0.60 1 9 Total cputime of ( 9830 )-th iteration 0.16800 / 2132.751 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9831 261 1 25 ---- TOTAL ENERGY FOR 9831 -TH ITER= -78.604956346060 edel = -0.230684D-06 : SOLVER = SUBMAT + RMM3 KI= 30.048858214047 HA= 264.312882966967 XC= -23.851997334298 LO= -554.804333608540 NL= 17.373126505344 EW= 188.316506910420 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 9831) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03900 24.68 8 1 2 11 betar_dot_Psi 0.03000 18.99 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02600 16.46 36 3 4 8 m_XC_cal_potential 0.02400 15.19 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.23 2 5 6 22 m_CD_softpart 0.00700 4.43 1 6 7 12 energy_eigen_values 0.00400 2.53 2 7 8 10 modified_gram_schmidt 0.00200 1.27 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 10 25 m_CD_mix_pulay 0.00100 0.63 1 10 Total cputime of ( 9831 )-th iteration 0.15800 / 2132.908 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9832 261 1 26 ---- TOTAL ENERGY FOR 9832 -TH ITER= -78.604956399597 edel = -0.535368D-07 : SOLVER = SUBMAT + RMM3 KI= 30.048912814524 HA= 264.317063471250 XC= -23.852016050421 LO= -554.808567155611 NL= 17.373143610241 EW= 188.316506910420 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9833 261 1 27 ---- TOTAL ENERGY FOR 9833 -TH ITER= -78.604956445875 edel = -0.462785D-07 : SOLVER = SUBMAT + RMM3 KI= 30.048821439293 HA= 264.312823438891 XC= -23.851980213790 LO= -554.804221877117 NL= 17.373093856427 EW= 188.316506910420 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9834 261 1 28 ---- TOTAL ENERGY FOR 9834 -TH ITER= -78.604956477162 edel = -0.312872D-07 : SOLVER = SUBMAT + RMM3 KI= 30.048800924756 HA= 264.312775106870 XC= -23.851972210136 LO= -554.804157871317 NL= 17.373090662245 EW= 188.316506910420 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9835 261 1 29 ---- TOTAL ENERGY FOR 9835 -TH ITER= -78.604956489506 edel = -0.123432D-07 : SOLVER = SUBMAT + RMM3 KI= 30.048828530023 HA= 264.313862231231 XC= -23.851983420870 LO= -554.805275719779 NL= 17.373104979469 EW= 188.316506910420 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9836 261 1 30 ---- TOTAL ENERGY FOR 9836 -TH ITER= -78.604956494917 edel = -0.541101D-08 : SOLVER = SUBMAT + RMM3 KI= 30.048829379530 HA= 264.313670519028 XC= -23.851983429662 LO= -554.805084038971 NL= 17.373104164738 EW= 188.316506910420 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9837 261 1 31 ---- TOTAL ENERGY FOR 9837 -TH ITER= -78.604956501297 edel = -0.638087D-08 : SOLVER = SUBMAT + RMM3 KI= 30.048814069667 HA= 264.312936780660 XC= -23.851977070612 LO= -554.804334633378 NL= 17.373097441946 EW= 188.316506910420 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9838 261 1 32 ---- TOTAL ENERGY FOR 9838 -TH ITER= -78.604956503203 edel = -0.190596D-08 : SOLVER = SUBMAT + RMM3 KI= 30.048814233390 HA= 264.313071548453 XC= -23.851977006011 LO= -554.804468650960 NL= 17.373096461505 EW= 188.316506910420 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1906D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 9838 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.319068 5.386775 12.035181 -0.000098 0.000000 0.000990 0.000995 !forc 2 11 9.910042 1.795592 32.845676 0.000098 0.000000 -0.000990 0.000995 !forc 3 2 8.435550 5.386775 10.615187 0.000092 0.000000 0.000950 0.000955 !forc 4 12 5.793561 1.795592 34.265671 -0.000092 0.000000 -0.000950 0.000955 !forc 5 3 3.824684 1.795592 9.292233 -0.000032 0.000000 0.000897 0.000898 !forc 6 13 10.404427 5.386775 35.588625 0.000032 0.000000 -0.000897 0.000898 !forc 7 4 10.508508 1.795592 9.119848 -0.000037 0.000000 0.000840 0.000841 !forc 8 14 3.720602 5.386775 35.761009 0.000037 0.000000 -0.000840 0.000841 !forc 9 5 0.064116 1.795592 6.852837 -0.000022 0.000000 0.000512 0.000512 !forc 10 15 -0.123925 5.386775 38.045283 0.000022 0.000000 -0.000512 0.000512 STRESS TENSOR KI 0.0043105053 -0.0000000000 0.0000094232 -0.0000000000 0.0043408400 -0.0000000000 0.0000094232 -0.0000000000 0.0043912170 STRESS TENSOR G1 -0.0004283323 0.0000000000 -0.0000045802 0.0000000000 -0.0004266516 0.0000000000 -0.0000045802 0.0000000000 -0.0004386263 STRESS TENSOR G2 0.0003035547 -0.0000000000 0.0000030363 -0.0000000000 0.0003034769 -0.0000000000 0.0000030363 -0.0000000000 0.0003097577 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014610757 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014610757 0.0000000000 -0.0000000000 0.0000000000 -0.0014610757 STRESS TENSOR XC -0.0015858533 0.0000000000 -0.0000015439 0.0000000000 -0.0015842503 0.0000000000 -0.0000015439 0.0000000000 -0.0015899443 STRESS TENSOR LO -0.1158570407 -0.0000000000 0.0009946947 -0.0000000000 -0.1178780365 -0.0000000000 0.0009946947 -0.0000000000 0.1113867981 STRESS TENSOR HA 0.0558049791 0.0000000000 -0.0003124016 0.0000000000 0.0566482563 0.0000000000 -0.0003124016 0.0000000000 -0.0550913019 STRESS TENSOR NL 0.0052874918 0.0000000000 -0.0000536335 0.0000000000 0.0052927308 -0.0000000000 -0.0000536335 -0.0000000000 0.0052554573 STRESS TENSOR EW 0.0520333171 0.0000000000 -0.0006368132 0.0000000000 0.0531882775 0.0000000000 -0.0006368132 0.0000000000 -0.0643525979 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000066006 0.0000000000 -0.0000002743 0.0000000000 0.0000078178 0.0000000000 -0.0000002743 0.0000000000 -0.0000003717 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000066006 0.0000000000 -0.0000002743 0.0000000000 0.0000078178 0.0000000000 -0.0000002743 0.0000000000 -0.0000003717 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.31906840 5.38677497 12.03518144 0.3033895 0.7500000 0.2681720 !ion 2 8.43554968 5.38677497 10.61518665 0.5913466 0.7500000 0.2366557 !ion 3 3.82468390 1.79559166 9.29223255 0.2685345 0.2500000 0.2070659 !ion 4 10.50850828 1.79559166 9.11984844 0.7362820 0.2500000 0.2034063 !ion 5 0.06411639 1.79559166 6.85283700 0.0051260 0.2500000 0.1526328 !ion 6 7.01281648 1.79559166 6.17691200 0.4913637 0.2500000 0.1377651 !ion 7 -0.00066475 5.38677497 4.19837925 0.0003449 0.7500000 0.0935092 !ion 8 7.15883583 5.38677497 3.59631133 0.5013422 0.7500000 0.0802921 !ion 9 3.38435794 5.38677497 1.29850724 0.2369734 0.7500000 0.0290123 !ion 10 10.91726598 5.38677497 1.28517020 0.7641582 0.7500000 0.0289179 !ion 11 9.91004219 1.79559166 32.84567636 0.6966105 0.2500000 0.7318280 !ion 12 5.79356092 1.79559166 34.26567115 0.4086534 0.2500000 0.7633443 !ion 13 10.40442670 5.38677497 35.58862525 0.7314655 0.7500000 0.7929341 !ion 14 3.72060232 5.38677497 35.76100936 0.2637180 0.7500000 0.7965937 !ion 15 -0.12392521 5.38677497 38.04528296 -0.0051260 0.7500000 0.8473672 !ion 16 7.21629411 5.38677497 38.70394580 0.5086363 0.7500000 0.8622349 !ion 17 -0.05914407 1.79559166 40.69974072 -0.0003449 0.2500000 0.9064908 !ion 18 7.07027476 1.79559166 41.28454647 0.4986578 0.2500000 0.9197079 !ion 19 10.84475265 1.79559166 43.58235056 0.7630266 0.2500000 0.9709877 !ion 20 3.31184461 1.79559166 43.59568760 0.2358418 0.2500000 0.9710821 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.06027052 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.010853 0.022042 0.029055 0.076350 0.087728 0.104113 ik = 2 0.034920 0.048048 0.054662 0.104517 0.105888 0.135872 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07400 3 1 2 15 m_ES_Vnonlocal_W 0.04100 8 2 3 13 m_ES_WF_in_Rspace(1) 0.03000 36 3 4 11 betar_dot_Psi 0.03000 10 4 5 26 m_Force_term_drv_of_flmt 0.01400 1 5 6 16 evolve_WFs_in_subspace 0.01300 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00600 2 8 9 25 m_CD_mix_pulay 0.00200 1 9 10 10 modified_gram_schmidt 0.00200 2 10 11 28 m_Force_term_Elocal_and_Epc 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303389 0.750000 0.268172 4.3191 5.3868 12.0352 1 1 1 !** 2 0.591347 0.750000 0.236656 8.4355 5.3868 10.6152 1 1 1 !** 3 0.268535 0.250000 0.207066 3.8247 1.7956 9.2922 1 1 1 !** 4 0.736282 0.250000 0.203406 10.5085 1.7956 9.1198 1 1 1 !** 5 0.005126 0.250000 0.152633 0.0641 1.7956 6.8528 1 1 1 !** 6 0.491364 0.250000 0.137765 7.0128 1.7956 6.1769 1 1 1 !** 7 0.000345 0.750000 0.093509 -0.0007 5.3868 4.1984 1 1 1 !** 8 0.501342 0.750000 0.080292 7.1588 5.3868 3.5963 1 1 1 !** 9 0.236973 0.750000 0.029012 3.3844 5.3868 1.2985 1 1 1 !** 10 0.764158 0.750000 0.028918 10.9173 5.3868 1.2852 1 1 1 !** 11 0.696611 0.250000 0.731828 9.9100 1.7956 32.8457 1 1 1 !** 12 0.408653 0.250000 0.763344 5.7936 1.7956 34.2657 1 1 1 !** 13 0.731465 0.750000 0.792934 10.4044 5.3868 35.5886 1 1 1 !** 14 0.263718 0.750000 0.796594 3.7206 5.3868 35.7610 1 1 1 !** 15 -0.005126 0.750000 0.847367 -0.1239 5.3868 38.0453 1 1 1 !** 16 0.508636 0.750000 0.862235 7.2163 5.3868 38.7039 1 1 1 !** 17 -0.000345 0.250000 0.906491 -0.0591 1.7956 40.6997 1 1 1 !** 18 0.498658 0.250000 0.919708 7.0703 1.7956 41.2845 1 1 1 !** 19 0.763027 0.250000 0.970988 10.8448 1.7956 43.5824 1 1 1 !** 20 0.235842 0.250000 0.971082 3.3118 1.7956 43.5957 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2889194115 -0.0000000000 -0.0172621691 b_vector -0.0000000000 7.1823666292 -0.0000000000 c_vector -0.0598088174 0.0000000000 44.8981199672 -- stress tensor obtained from iteration_unit_cell 261 -- -0.0000066006 0.0000000000 -0.0000002743 0.0000000000 0.0000078178 0.0000000000 -0.0000002743 0.0000000000 -0.0000003717 -- current cps and pos -- 4.3190684009 5.3867749719 12.0351814397 0.3033894535 0.7500000000 0.2681719994 8.4355496790 5.3867749719 10.6151866519 0.5913465904 0.7500000000 0.2366556681 3.8246838975 1.7955916573 9.2922325452 0.2685345303 0.2500000000 0.2070658647 10.5085082790 1.7955916573 9.1198484411 0.7362819723 0.2500000000 0.2034062511 0.0641163940 1.7955916573 6.8528370036 0.0051260126 0.2500000000 0.1526327939 7.0128164828 1.7955916573 6.1769119957 0.4913636818 0.2500000000 0.1377651003 -0.0006647463 5.3867749719 4.1983792475 0.0003448774 0.7500000000 0.0935091537 7.1588358343 5.3867749719 3.5963113323 0.5013421803 0.7500000000 0.0802921278 3.3843579413 5.3867749719 1.2985072424 0.2369733522 0.7500000000 0.0290123042 10.9172659835 5.3867749719 1.2851701986 0.7641582416 0.7500000000 0.0289179420 9.9100421932 1.7955916573 32.8456763584 0.6966105465 0.2500000000 0.7318280006 5.7935609151 1.7955916573 34.2656711462 0.4086534096 0.2500000000 0.7633443319 10.4044266965 5.3867749719 35.5886252529 0.7314654697 0.7500000000 0.7929341353 3.7206023150 5.3867749719 35.7610093570 0.2637180277 0.7500000000 0.7965937489 -0.1239252114 5.3867749719 38.0452829636 -0.0051260126 0.7500000000 0.8473672061 7.2162941112 5.3867749719 38.7039458023 0.5086363182 0.7500000000 0.8622348997 -0.0591440711 1.7955916573 40.6997407197 -0.0003448774 0.2500000000 0.9064908463 7.0702747598 1.7955916573 41.2845464658 0.4986578197 0.2500000000 0.9197078722 10.8447526528 1.7955916573 43.5823505557 0.7630266478 0.2500000000 0.9709876958 3.3118446105 1.7955916573 43.5956875995 0.2358417584 0.2500000000 0.9710820580 -- max. stress : 0.0000078178 -- -- force acting on the unit cell -- a_vector -0.0000943113 -0.0000000000 -0.0000039125 b_vector 0.0000000000 0.0000561500 0.0000000000 c_vector -0.0000119190 0.0000000000 -0.0000166722 !** WARNING dx dot dg is negative for history 4 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0011449618 0.0000000000 -0.0000168450 b_vector 0.0000000000 0.0006872963 0.0000000000 c_vector -0.0000532867 0.0000000000 -0.0042854387 max: 0.0042854387 -- new lattice -- a_vector 14.2877744497 -0.0000000000 -0.0172790140 b_vector -0.0000000000 7.1830539255 -0.0000000000 c_vector -0.0598621041 0.0000000000 44.8938345285 -- new cps and pos -- 4.3187067415 5.3872904441 12.0340270945 0.3033894535 0.7500000000 0.2681719994 8.4348599991 5.3872904441 10.6141625173 0.5913465904 0.7500000000 0.2366556681 3.8243654019 1.7957634814 9.2913406537 0.2685345303 0.2500000000 0.2070658647 10.5076544254 1.7957634814 9.1189643534 0.7362819723 0.2500000000 0.2034062511 0.0641023916 1.7957634814 6.8521828188 0.0051260126 0.2500000000 0.1526327939 7.0122465491 1.7957634814 6.1763133349 0.4913636818 0.2500000000 0.1377651003 -0.0006701240 5.3872904441 4.1979785139 0.0003448774 0.7500000000 0.0935091537 7.1582575381 5.3872904441 3.5959588002 0.5013421803 0.7500000000 0.0802921278 3.3840850699 5.3872904441 1.2983789201 0.2369733522 0.7500000000 0.0290123042 10.9163895106 5.3872904441 1.2850334003 0.7641582416 0.7500000000 0.0289179420 9.9092056040 1.7957634814 32.8425284200 0.6966105465 0.2500000000 0.7318280006 5.7930523465 1.7957634814 34.2623929972 0.4086534096 0.2500000000 0.7633443319 10.4035469436 5.3872904441 35.5852148607 0.7314654697 0.7500000000 0.7929341353 3.7202579201 5.3872904441 35.7575911610 0.2637180277 0.7500000000 0.7965937489 -0.1239644957 5.3872904441 38.0416517097 -0.0051260126 0.7500000000 0.8473672061 7.2156657964 5.3872904441 38.7002421796 0.5086363182 0.7500000000 0.8622348997 -0.0591919801 1.7957634814 40.6958560146 -0.0003448774 0.2500000000 0.9064908463 7.0696548074 1.7957634814 41.2805967142 0.4986578197 0.2500000000 0.9197078722 10.8438272757 1.7957634814 43.5781765943 0.7630266478 0.2500000000 0.9709876958 3.3115228349 1.7957634814 43.5915221141 0.2358417584 0.2500000000 0.9710820580 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4398 0.0000 0.0002 14.2878 -0.0000 -0.0599 0.0000 0.8747 0.0000 -0.0000 7.1831 0.0000 0.0006 -0.0000 0.1400 -0.0173 -0.0000 44.8938 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.28778 a2= 7.18305 a3= 44.89387 a.u. a = 90.00000 b = 90.14569 g = 90.00000 deg. axis angle 19.55295 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4398 0.0000 0.0002 14.2878 -0.0000 -0.0599 0.0000 0.8747 0.0000 -0.0000 7.1831 0.0000 0.0006 -0.0000 0.1400 -0.0173 -0.0000 44.8938 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.318706742 5.387290444 12.034027094 0.000000000 2 8.434859999 5.387290444 10.614162517 0.000000000 3 3.824365402 1.795763481 9.291340654 0.000000000 4 10.507654425 1.795763481 9.118964353 0.000000000 5 0.064102392 1.795763481 6.852182819 0.000000000 6 7.012246549 1.795763481 6.176313335 0.000000000 7 -0.000670124 5.387290444 4.197978514 0.000000000 8 7.158257538 5.387290444 3.595958800 0.000000000 9 3.384085070 5.387290444 1.298378920 0.000000000 10 10.916389511 5.387290444 1.285033400 0.000000000 11 9.909205604 1.795763481 32.842528420 0.000000000 12 5.793052346 1.795763481 34.262392997 0.000000000 13 10.403546944 5.387290444 35.585214861 0.000000000 14 3.720257920 5.387290444 35.757591161 0.000000000 15 -0.123964496 5.387290444 38.041651710 0.000000000 16 7.215665796 5.387290444 38.700242180 0.000000000 17 -0.059191980 1.795763481 40.695856015 0.000000000 18 7.069654807 1.795763481 41.280596714 0.000000000 19 10.843827276 1.795763481 43.578176594 0.000000000 20 3.311522835 1.795763481 43.591522114 0.000000000 === Symmetrized internal coordinates === 1 0.303389453 0.750000000 0.268171999 2 0.591346590 0.750000000 0.236655668 3 0.268534530 0.250000000 0.207065865 4 0.736281972 0.250000000 0.203406251 5 0.005126013 0.250000000 0.152632794 6 0.491363682 0.250000000 0.137765100 7 0.000344877 0.750000000 0.093509154 8 0.501342180 0.750000000 0.080292128 9 0.236973352 0.750000000 0.029012304 10 0.764158242 0.750000000 0.028917942 11 0.696610547 0.250000000 0.731828001 12 0.408653410 0.250000000 0.763344332 13 0.731465470 0.750000000 0.792934135 14 0.263718028 0.750000000 0.796593749 15 -0.005126013 0.750000000 0.847367206 16 0.508636318 0.750000000 0.862234900 17 -0.000344877 0.250000000 0.906490846 18 0.498657820 0.250000000 0.919707872 19 0.763026648 0.250000000 0.970987696 20 0.235841758 0.250000000 0.971082058 === Lattice parameters === a ,b ,c = 14.28778490 7.18305393 44.89387444 Bohr alpha,beta,gamma = 90.00000000 90.14568999 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 3.5915 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 3.5915 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 -0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 58 KNXP,KNYP,KNZP = 19 10 58 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 58 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 5001 39823 39823 !pwBS kgp_reduced = 39823 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 39823 !kgp = 39823 !kgp_reduced = 39823 !|| ista_kngp, iend_kngp = 1, 1992, mp_kngp = 1992, kngp = 39823 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 774 n_rGpv = 19 10 58 mmdim = 38 20 116 !pwBS: g_list size = 38 20 116 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 228911104 217658688 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 223614272 207455488 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1099 -0.3280 0.0698 -0.2500 -0.3750 0.5000 0.5000 2 -0.1099 -0.1093 0.0698 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5002 5002 6187 !# JJT(=sum(iba)) = 9946 MEAN GRV = 3.99983189 !# pwbs kg_gamma = 0 ! iba( 1) = 4944, nbase( 4944, 1) = 6187 ! iba( 2) = 5002, nbase( 5002, 2) = 5671 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 1992, mp_kgpm = 1992, kgpm = 39823 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4944 <> !|| ik = 2 iba( 2) = 5002 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002072287772 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2072287772D-02 alf = 2.166667 aamin = 13.000000 ! kg = 39823 newldg = 13247 Ewald sum = 0.188283958426D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 16 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.83900 1 1 2 8 m_XC_cal_potential 0.08700 4 2 3 15 m_ES_Vnonlocal_W 0.04100 8 3 4 11 betar_dot_Psi 0.03600 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03500 42 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01400 1 7 8 16 evolve_WFs_in_subspace 0.01300 2 8 9 4 m_PP_local_part 0.01300 1 9 10 12 energy_eigen_values 0.01100 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00400 4 12 13 25 m_CD_mix_pulay 0.00200 1 13 14 14 m_ES_sort_eigen_values 0.00100 1 14 15 28 m_Force_term_Elocal_and_Epc 0.00100 1 15 16 30 m_CD_wd_chgq 0.00100 1 16 <> ---- iteration(total, unitcell, ionic, elelctronic) = 9839 262 1 1 ---- TOTAL ENERGY FOR 9839 -TH ITER= -49.253928526478 edel = 0.293510D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.055525647391 HA= 200.023491631808 XC= -22.007411928280 LO= -484.234306949279 NL= 17.624814645754 EW= 188.283958426127 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1087, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 9839) >> no id subroutine name time(sec) r(%) count no(2) 1 17 decide_correction_vector 0.05600 21.79 6 1 2 21 evolve_WFs_in_subspace 0.05400 21.01 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 17.12 54 3 4 20 prepare_Hloc_phi 0.04100 15.95 6 4 5 15 m_ES_Vnonlocal_W 0.04100 15.95 8 5 6 11 betar_dot_Psi 0.02900 11.28 10 6 7 8 m_XC_cal_potential 0.02400 9.34 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.06 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00800 3.11 6 9 10 22 m_CD_softpart 0.00700 2.72 1 10 Total cputime of ( 9839 )-th iteration 0.25700 / 2135.317 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9840 262 1 2 ---- TOTAL ENERGY FOR 9840 -TH ITER= -75.868687578631 edel = -0.266148D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.674228391807 HA= 287.445688513079 XC= -24.297488433045 LO= -580.756161645884 NL= 20.781087169285 EW= 188.283958426127 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 129, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9841 262 1 3 ---- TOTAL ENERGY FOR 9841 -TH ITER= -77.667018080074 edel = -0.179833D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.668639552132 HA= 283.085116347022 XC= -24.388786690929 LO= -575.954424377131 NL= 19.638478662706 EW= 188.283958426127 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9842 262 1 4 ---- TOTAL ENERGY FOR 9842 -TH ITER= -78.184624827596 edel = -0.517607D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.207935882368 HA= 278.364344608764 XC= -24.273327460297 LO= -570.660748568049 NL= 18.893212283492 EW= 188.283958426127 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9843 262 1 5 ---- TOTAL ENERGY FOR 9843 -TH ITER= -78.442330467481 edel = -0.257706D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.365264532549 HA= 274.056737480261 XC= -23.972896171798 LO= -564.849895537077 NL= 17.674500802457 EW= 188.283958426127 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9844 262 1 6 ---- TOTAL ENERGY FOR 9844 -TH ITER= -78.475834885816 edel = -0.335044D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.325201747131 HA= 273.188731878751 XC= -23.957132461370 LO= -563.908561797314 NL= 17.591967320860 EW= 188.283958426127 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9845 262 1 7 ---- TOTAL ENERGY FOR 9845 -TH ITER= -78.513283053164 edel = -0.374482D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.321151225161 HA= 271.856451928425 XC= -23.955953696368 LO= -562.513677082250 NL= 17.494786145741 EW= 188.283958426127 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9846 262 1 8 ---- TOTAL ENERGY FOR 9846 -TH ITER= -78.530835841111 edel = -0.175528D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.277620875290 HA= 271.126521555156 XC= -23.939939244360 LO= -561.732096286367 NL= 17.453098833043 EW= 188.283958426127 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 476, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9847 262 1 9 ---- TOTAL ENERGY FOR 9847 -TH ITER= -78.580790840729 edel = -0.499550D-01 : SOLVER = SUBMAT + RMM3 KI= 30.171618343092 HA= 267.948345670861 XC= -23.900275195724 LO= -558.503467277914 NL= 17.419029192828 EW= 188.283958426127 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1476, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 9847) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.32 8 1 2 11 betar_dot_Psi 0.02900 18.35 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 17.72 36 3 4 8 m_XC_cal_potential 0.02300 14.56 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.23 2 5 6 22 m_CD_softpart 0.00700 4.43 1 6 7 12 energy_eigen_values 0.00600 3.80 2 7 8 10 modified_gram_schmidt 0.00200 1.27 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 10 25 m_CD_mix_pulay 0.00100 0.63 1 10 Total cputime of ( 9847 )-th iteration 0.15800 / 2137.279 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9848 262 1 10 ---- TOTAL ENERGY FOR 9848 -TH ITER= -78.591674597888 edel = -0.108838D-01 : SOLVER = SUBMAT + RMM3 KI= 30.119925011894 HA= 266.499174456291 XC= -23.881476876249 LO= -557.012808645652 NL= 17.399553029700 EW= 188.283958426127 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 296, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9849 262 1 11 ---- TOTAL ENERGY FOR 9849 -TH ITER= -78.592033865922 edel = -0.359268D-03 : SOLVER = SUBMAT + RMM3 KI= 30.136475222454 HA= 267.017223367176 XC= -23.887331166270 LO= -557.553181796070 NL= 17.410822080660 EW= 188.283958426127 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2134, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9850 262 1 12 ---- TOTAL ENERGY FOR 9850 -TH ITER= -78.590987264187 edel = 0.104660D-02 : SOLVER = SUBMAT + RMM3 KI= 30.149062971747 HA= 266.849088858062 XC= -23.890740975778 LO= -557.398012976380 NL= 17.415656432035 EW= 188.283958426127 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3004, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 9850) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03900 22.54 8 1 2 8 m_XC_cal_potential 0.03100 17.92 2 2 3 11 betar_dot_Psi 0.03000 17.34 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02800 16.18 36 4 5 16 evolve_WFs_in_subspace 0.01300 7.51 2 5 6 22 m_CD_softpart 0.01100 6.36 1 6 7 10 modified_gram_schmidt 0.00400 2.31 2 7 8 12 energy_eigen_values 0.00400 2.31 2 8 9 23 m_CD_hardpart 0.00100 0.58 1 9 10 25 m_CD_mix_pulay 0.00100 0.58 1 10 Total cputime of ( 9850 )-th iteration 0.17300 / 2137.768 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9851 262 1 13 ---- TOTAL ENERGY FOR 9851 -TH ITER= -78.600797951812 edel = -0.981069D-02 : SOLVER = SUBMAT + RMM3 KI= 30.115075410010 HA= 265.617811677387 XC= -23.877428554296 LO= -556.145236896620 NL= 17.405021985580 EW= 188.283958426127 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3988, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 9851) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 24.84 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03200 19.88 36 2 3 11 betar_dot_Psi 0.03000 18.63 10 3 4 8 m_XC_cal_potential 0.02600 16.15 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.07 2 5 6 22 m_CD_softpart 0.00800 4.97 1 6 7 12 energy_eigen_values 0.00600 3.73 2 7 8 10 modified_gram_schmidt 0.00100 0.62 2 8 9 25 m_CD_mix_pulay 0.00100 0.62 1 9 Total cputime of ( 9851 )-th iteration 0.16100 / 2137.929 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9852 262 1 14 ---- TOTAL ENERGY FOR 9852 -TH ITER= -78.604153884132 edel = -0.335593D-02 : SOLVER = SUBMAT + RMM3 KI= 30.074177381246 HA= 264.216306527140 XC= -23.860433987273 LO= -554.704798613791 NL= 17.386636382419 EW= 188.283958426127 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3320, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9853 262 1 15 ---- TOTAL ENERGY FOR 9853 -TH ITER= -78.604576303126 edel = -0.422419D-03 : SOLVER = SUBMAT + RMM3 KI= 30.050434655571 HA= 264.000652805561 XC= -23.852053842471 LO= -554.453003962537 NL= 17.365435614624 EW= 188.283958426127 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1914, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9854 262 1 16 ---- TOTAL ENERGY FOR 9854 -TH ITER= -78.604651418222 edel = -0.751151D-04 : SOLVER = SUBMAT + RMM3 KI= 30.044473239423 HA= 264.017746039471 XC= -23.850117918979 LO= -554.468871277932 NL= 17.368160073669 EW= 188.283958426127 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9855 262 1 17 ---- TOTAL ENERGY FOR 9855 -TH ITER= -78.604929441831 edel = -0.278024D-03 : SOLVER = SUBMAT + RMM3 KI= 30.052198136783 HA= 264.316190121379 XC= -23.853500446518 LO= -554.777253863889 NL= 17.373478184287 EW= 188.283958426127 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9856 262 1 18 ---- TOTAL ENERGY FOR 9856 -TH ITER= -78.604910484668 edel = 0.189572D-04 : SOLVER = SUBMAT + RMM3 KI= 30.053701346398 HA= 264.427256941880 XC= -23.854081446588 LO= -554.890434198258 NL= 17.374688445773 EW= 188.283958426127 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9857 262 1 19 ---- TOTAL ENERGY FOR 9857 -TH ITER= -78.604937117575 edel = -0.266329D-04 : SOLVER = SUBMAT + RMM3 KI= 30.051957591505 HA= 264.384888661300 XC= -23.853280295904 LO= -554.846490450649 NL= 17.374028950046 EW= 188.283958426127 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9858 262 1 20 ---- TOTAL ENERGY FOR 9858 -TH ITER= -78.604955739308 edel = -0.186217D-04 : SOLVER = SUBMAT + RMM3 KI= 30.050809436034 HA= 264.326603068582 XC= -23.852774858605 LO= -554.787283622314 NL= 17.373731810868 EW= 188.283958426127 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9859 262 1 21 ---- TOTAL ENERGY FOR 9859 -TH ITER= -78.604960117124 edel = -0.437782D-05 : SOLVER = SUBMAT + RMM3 KI= 30.050204434331 HA= 264.297994136773 XC= -23.852537897667 LO= -554.757963425803 NL= 17.373384209115 EW= 188.283958426127 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9860 262 1 22 ---- TOTAL ENERGY FOR 9860 -TH ITER= -78.604961205164 edel = -0.108804D-05 : SOLVER = SUBMAT + RMM3 KI= 30.049695797117 HA= 264.275121320250 XC= -23.852323450697 LO= -554.734602621086 NL= 17.373189323125 EW= 188.283958426127 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9861 262 1 23 ---- TOTAL ENERGY FOR 9861 -TH ITER= -78.604961477214 edel = -0.272050D-06 : SOLVER = SUBMAT + RMM3 KI= 30.049544929911 HA= 264.269926406293 XC= -23.852268835449 LO= -554.729262083466 NL= 17.373139679371 EW= 188.283958426127 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9862 262 1 24 ---- TOTAL ENERGY FOR 9862 -TH ITER= -78.604961827463 edel = -0.350249D-06 : SOLVER = SUBMAT + RMM3 KI= 30.049597746272 HA= 264.272721805950 XC= -23.852294111538 LO= -554.732116358474 NL= 17.373170664201 EW= 188.283958426127 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9863 262 1 25 ---- TOTAL ENERGY FOR 9863 -TH ITER= -78.604962152849 edel = -0.325386D-06 : SOLVER = SUBMAT + RMM3 KI= 30.049731137462 HA= 264.279019302397 XC= -23.852344089260 LO= -554.738571361340 NL= 17.373244431766 EW= 188.283958426127 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9864 262 1 26 ---- TOTAL ENERGY FOR 9864 -TH ITER= -78.604962253362 edel = -0.100513D-06 : SOLVER = SUBMAT + RMM3 KI= 30.049822254377 HA= 264.283962356385 XC= -23.852379797748 LO= -554.743607954398 NL= 17.373282461896 EW= 188.283958426127 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9865 262 1 27 ---- TOTAL ENERGY FOR 9865 -TH ITER= -78.604962303926 edel = -0.505637D-07 : SOLVER = SUBMAT + RMM3 KI= 30.049763264772 HA= 264.281254352775 XC= -23.852356616350 LO= -554.740837279935 NL= 17.373255548686 EW= 188.283958426127 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9866 262 1 28 ---- TOTAL ENERGY FOR 9866 -TH ITER= -78.604962334044 edel = -0.301178D-07 : SOLVER = SUBMAT + RMM3 KI= 30.049774262340 HA= 264.282574092969 XC= -23.852360777018 LO= -554.742172229342 NL= 17.373263890879 EW= 188.283958426127 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9867 262 1 29 ---- TOTAL ENERGY FOR 9867 -TH ITER= -78.604962356992 edel = -0.229485D-07 : SOLVER = SUBMAT + RMM3 KI= 30.049761002652 HA= 264.282025463377 XC= -23.852355597323 LO= -554.741611891508 NL= 17.373260239683 EW= 188.283958426127 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9868 262 1 30 ---- TOTAL ENERGY FOR 9868 -TH ITER= -78.604962357736 edel = -0.744038D-09 : SOLVER = SUBMAT + RMM3 KI= 30.049754995261 HA= 264.281800655411 XC= -23.852353072506 LO= -554.741381153679 NL= 17.373257791650 EW= 188.283958426127 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.7440D-09 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 9868 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.318707 5.387290 12.034027 -0.000120 0.000000 0.001002 0.001009 !forc 2 11 9.909206 1.795763 32.842528 0.000120 0.000000 -0.001002 0.001009 !forc 3 2 8.434860 5.387290 10.614163 0.000127 0.000000 0.000956 0.000965 !forc 4 12 5.793052 1.795763 34.262393 -0.000127 0.000000 -0.000956 0.000965 !forc 5 3 3.824365 1.795763 9.291341 -0.000040 0.000000 0.000933 0.000934 !forc 6 13 10.403547 5.387290 35.585215 0.000040 0.000000 -0.000933 0.000934 !forc 7 4 10.507654 1.795763 9.118964 -0.000046 0.000000 0.000872 0.000873 !forc 8 14 3.720258 5.387290 35.757591 0.000046 0.000000 -0.000872 0.000873 !forc 9 5 0.064102 1.795763 6.852183 -0.000024 0.000000 0.000491 0.000492 !forc 10 15 -0.123964 5.387290 38.041652 0.000024 0.000000 -0.000491 0.000492 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 39823 newldg = 13247 Ewald sum = 0.188068338651D+03 << CPU Time Consumption -- TOP 10 Subroutines ( 9868) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04200 20.69 8 1 2 8 m_XC_cal_potential 0.03600 17.73 3 2 3 11 betar_dot_Psi 0.03600 17.73 12 3 4 13 m_ES_WF_in_Rspace(1) 0.02900 14.29 42 4 5 26 m_Force_term_drv_of_flmt 0.01600 7.88 1 5 6 16 evolve_WFs_in_subspace 0.01300 6.40 2 6 7 12 energy_eigen_values 0.00900 4.43 4 7 8 22 m_CD_softpart 0.00700 3.45 1 8 9 10 modified_gram_schmidt 0.00400 1.97 4 9 10 25 m_CD_mix_pulay 0.00100 0.49 1 10 Total cputime of ( 9868 )-th iteration 0.20300 / 2140.668 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9869 262 2 1 ---- TOTAL ENERGY FOR 9869 -TH ITER= -78.604991953184 edel = -0.295954D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.045924104483 HA= 264.066377062201 XC= -23.850767214662 LO= -554.306864352203 NL= 17.371999795637 EW= 188.068338651361 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 9869) >> no id subroutine name time(sec) r(%) count no(2) 1 17 decide_correction_vector 0.05500 21.32 6 1 2 21 evolve_WFs_in_subspace 0.05500 21.32 6 2 3 15 m_ES_Vnonlocal_W 0.04200 16.28 8 3 4 20 prepare_Hloc_phi 0.04000 15.50 6 4 5 13 m_ES_WF_in_Rspace(1) 0.03900 15.12 54 5 6 11 betar_dot_Psi 0.03000 11.63 10 6 7 8 m_XC_cal_potential 0.02400 9.30 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.04 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00800 3.10 6 9 10 22 m_CD_softpart 0.00800 3.10 1 10 Total cputime of ( 9869 )-th iteration 0.25800 / 2140.926 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9870 262 2 2 ---- TOTAL ENERGY FOR 9870 -TH ITER= -78.604991998232 edel = -0.450481D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.045827361898 HA= 264.057322015487 XC= -23.850736345329 LO= -554.297896294882 NL= 17.372152613233 EW= 188.068338651361 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9871 262 2 3 ---- TOTAL ENERGY FOR 9871 -TH ITER= -78.604992125986 edel = -0.127754D-06 : SOLVER = SUBMAT + RMM3 KI= 30.045895213868 HA= 264.059818258536 XC= -23.850765141086 LO= -554.300486854401 NL= 17.372207745735 EW= 188.068338651361 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 9871) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.32 8 1 2 11 betar_dot_Psi 0.02900 18.35 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 17.72 36 3 4 8 m_XC_cal_potential 0.02200 13.92 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.23 2 5 6 22 m_CD_softpart 0.00700 4.43 1 6 7 12 energy_eigen_values 0.00600 3.80 2 7 8 10 modified_gram_schmidt 0.00200 1.27 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 9871 )-th iteration 0.15800 / 2141.342 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9872 262 2 4 ---- TOTAL ENERGY FOR 9872 -TH ITER= -78.604992225352 edel = -0.993656D-07 : SOLVER = SUBMAT + RMM3 KI= 30.045956994928 HA= 264.062755927052 XC= -23.850787068010 LO= -554.303492650674 NL= 17.372235919989 EW= 188.068338651361 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9873 262 2 5 ---- TOTAL ENERGY FOR 9873 -TH ITER= -78.604992286763 edel = -0.614106D-07 : SOLVER = SUBMAT + RMM3 KI= 30.046054940551 HA= 264.068302789626 XC= -23.850823232678 LO= -554.309165016606 NL= 17.372299580983 EW= 188.068338651361 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9874 262 2 6 ---- TOTAL ENERGY FOR 9874 -TH ITER= -78.604992296388 edel = -0.962561D-08 : SOLVER = SUBMAT + RMM3 KI= 30.046051665138 HA= 264.068206030754 XC= -23.850820925219 LO= -554.309067153978 NL= 17.372299435556 EW= 188.068338651361 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9875 262 2 7 ---- TOTAL ENERGY FOR 9875 -TH ITER= -78.604992296854 edel = -0.465405D-09 : SOLVER = SUBMAT + RMM3 KI= 30.046056458118 HA= 264.068400721660 XC= -23.850822095434 LO= -554.309272171497 NL= 17.372306138939 EW= 188.068338651361 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.4654D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.959726902834D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 9875 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.318286 5.387290 12.037533 -0.000055 0.000000 0.000958 0.000960 !forc 2 11 9.909627 1.795763 32.839022 0.000055 0.000000 -0.000958 0.000960 !forc 3 2 8.435306 5.387290 10.617509 0.000022 0.000000 0.000953 0.000953 !forc 4 12 5.792607 1.795763 34.259046 -0.000022 0.000000 -0.000953 0.000953 !forc 5 3 3.824226 1.795763 9.294606 -0.000008 0.000000 0.000808 0.000808 !forc 6 13 10.403686 5.387290 35.581949 0.000008 0.000000 -0.000808 0.000808 !forc 7 4 10.507494 1.795763 9.122015 -0.000012 0.000000 0.000764 0.000764 !forc 8 14 3.720418 5.387290 35.754540 0.000012 0.000000 -0.000764 0.000764 !forc 9 5 0.064018 1.795763 6.853901 -0.000019 0.000000 0.000563 0.000563 !forc 10 15 -0.123880 5.387290 38.039933 0.000019 0.000000 -0.000563 0.000563 STRESS TENSOR KI 0.0043109491 -0.0000000000 0.0000093948 -0.0000000000 0.0043405421 -0.0000000000 0.0000093948 -0.0000000000 0.0043909162 STRESS TENSOR G1 -0.0004284034 0.0000000000 -0.0000045822 0.0000000000 -0.0004267072 0.0000000000 -0.0000045822 0.0000000000 -0.0004386714 STRESS TENSOR G2 0.0003036019 -0.0000000000 0.0000030376 -0.0000000000 0.0003035123 -0.0000000000 0.0000030376 -0.0000000000 0.0003097862 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014611040 -0.0000000000 0.0000000000 -0.0000000000 -0.0014611040 0.0000000000 0.0000000000 0.0000000000 -0.0014611040 STRESS TENSOR XC -0.0015859056 0.0000000000 -0.0000015446 0.0000000000 -0.0015842989 0.0000000000 -0.0000015446 0.0000000000 -0.0015899892 STRESS TENSOR LO -0.1157577911 -0.0000000000 0.0009946625 -0.0000000000 -0.1177799535 -0.0000000000 0.0009946625 -0.0000000000 0.1112873556 STRESS TENSOR HA 0.0557567327 0.0000000000 -0.0003124179 0.0000000000 0.0565995010 0.0000000000 -0.0003124179 0.0000000000 -0.0550428564 STRESS TENSOR NL 0.0052873739 0.0000000000 -0.0000536024 0.0000000000 0.0052930402 -0.0000000000 -0.0000536024 -0.0000000000 0.0052557176 STRESS TENSOR EW 0.0519818046 0.0000000000 -0.0006367323 0.0000000000 0.0531386885 0.0000000000 -0.0006367323 0.0000000000 -0.0643020934 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000068364 0.0000000000 -0.0000002398 0.0000000000 0.0000075194 0.0000000000 -0.0000002398 0.0000000000 -0.0000009495 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000068364 0.0000000000 -0.0000002398 0.0000000000 0.0000075194 0.0000000000 -0.0000002398 0.0000000000 -0.0000009495 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.31828560 5.38729044 12.03753340 0.3033603 0.7500000 0.2682501 !ion 2 8.43530570 5.38729044 10.61750909 0.5913781 0.7500000 0.2367302 !ion 3 3.82422629 1.79576348 9.29460627 0.2685251 0.2500000 0.2071386 !ion 4 10.50749408 1.79576348 9.12201515 0.7362710 0.2500000 0.2034742 !ion 5 0.06401806 1.79576348 6.85390133 0.0051203 0.2500000 0.1526711 !ion 6 7.01225475 1.79576348 6.17779353 0.4913644 0.2500000 0.1377981 !ion 7 -0.00064389 5.38729044 4.19968127 0.0003469 0.7500000 0.0935471 !ion 8 7.15817001 5.38729044 3.59744738 0.5013362 0.7500000 0.0803253 !ion 9 3.38389525 5.38729044 1.29830188 0.2369601 0.7500000 0.0290106 !ion 10 10.91652227 5.38729044 1.28505374 0.7641675 0.7500000 0.0289184 !ion 11 9.90962675 1.79576348 32.83902211 0.6966397 0.2500000 0.7317499 !ion 12 5.79260665 1.79576348 34.25904643 0.4086219 0.2500000 0.7632698 !ion 13 10.40368605 5.38729044 35.58194925 0.7314749 0.7500000 0.7928614 !ion 14 3.72041827 5.38729044 35.75454036 0.2637290 0.7500000 0.7965258 !ion 15 -0.12388016 5.38729044 38.03993320 -0.0051203 0.7500000 0.8473289 !ion 16 7.21565759 5.38729044 38.69876199 0.5086356 0.7500000 0.8622019 !ion 17 -0.05921821 1.79576348 40.69415326 -0.0003469 0.2500000 0.9064529 !ion 18 7.06974233 1.79576348 41.27910813 0.4986638 0.2500000 0.9196747 !ion 19 10.84401710 1.79576348 43.57825364 0.7630399 0.2500000 0.9709894 !ion 20 3.31139008 1.79576348 43.59150178 0.2358325 0.2500000 0.9710816 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05915656 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.010904 0.022067 0.029073 0.076367 0.087734 0.104130 ik = 2 0.034952 0.048061 0.054677 0.104507 0.105888 0.135573 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.03900 8 2 3 11 betar_dot_Psi 0.03000 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02900 36 4 5 26 m_Force_term_drv_of_flmt 0.01500 1 5 6 16 evolve_WFs_in_subspace 0.01200 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00600 2 8 9 10 modified_gram_schmidt 0.00200 2 9 10 23 m_CD_hardpart 0.00100 1 10 11 28 m_Force_term_Elocal_and_Epc 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303360 0.750000 0.268250 4.3183 5.3873 12.0375 1 1 1 !** 2 0.591378 0.750000 0.236730 8.4353 5.3873 10.6175 1 1 1 !** 3 0.268525 0.250000 0.207139 3.8242 1.7958 9.2946 1 1 1 !** 4 0.736271 0.250000 0.203474 10.5075 1.7958 9.1220 1 1 1 !** 5 0.005120 0.250000 0.152671 0.0640 1.7958 6.8539 1 1 1 !** 6 0.491364 0.250000 0.137798 7.0123 1.7958 6.1778 1 1 1 !** 7 0.000347 0.750000 0.093547 -0.0006 5.3873 4.1997 1 1 1 !** 8 0.501336 0.750000 0.080325 7.1582 5.3873 3.5974 1 1 1 !** 9 0.236960 0.750000 0.029011 3.3839 5.3873 1.2983 1 1 1 !** 10 0.764168 0.750000 0.028918 10.9165 5.3873 1.2851 1 1 1 !** 11 0.696640 0.250000 0.731750 9.9096 1.7958 32.8390 1 1 1 !** 12 0.408622 0.250000 0.763270 5.7926 1.7958 34.2590 1 1 1 !** 13 0.731475 0.750000 0.792861 10.4037 5.3873 35.5819 1 1 1 !** 14 0.263729 0.750000 0.796526 3.7204 5.3873 35.7545 1 1 1 !** 15 -0.005120 0.750000 0.847329 -0.1239 5.3873 38.0399 1 1 1 !** 16 0.508636 0.750000 0.862202 7.2157 5.3873 38.6988 1 1 1 !** 17 -0.000347 0.250000 0.906453 -0.0592 1.7958 40.6942 1 1 1 !** 18 0.498664 0.250000 0.919675 7.0697 1.7958 41.2791 1 1 1 !** 19 0.763040 0.250000 0.970989 10.8440 1.7958 43.5783 1 1 1 !** 20 0.235832 0.250000 0.971082 3.3114 1.7958 43.5915 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2877744497 -0.0000000000 -0.0172790140 b_vector -0.0000000000 7.1830539255 -0.0000000000 c_vector -0.0598621041 0.0000000000 44.8938345285 -- stress tensor obtained from iteration_unit_cell 262 -- -0.0000068364 0.0000000000 -0.0000002398 0.0000000000 0.0000075194 0.0000000000 -0.0000002398 0.0000000000 -0.0000009495 -- current cps and pos -- 4.3182855972 5.3872904441 12.0375334012 0.3033603048 0.7500000000 0.2682500903 8.4353056977 5.3872904441 10.6175090882 0.5913780972 0.7500000000 0.2367302243 3.8242262931 1.7957634814 9.2946062694 0.2685250988 0.2500000000 0.2071386019 10.5074940784 1.7957634814 9.1220151538 0.7362710343 0.2500000000 0.2034742028 0.0640180573 1.7957634814 6.8539013272 0.0051202704 0.2500000000 0.1526710710 7.0122547508 1.7957634814 6.1777935250 0.4913643939 0.2500000000 0.1377980714 -0.0006438930 5.3872904441 4.1996812684 0.0003468722 0.7500000000 0.0935470829 7.1581700112 5.3872904441 3.5974473841 0.5013361932 0.7500000000 0.0803252834 3.3838952481 5.3872904441 1.2983018780 0.2369600594 0.7500000000 0.0290105830 10.9165222665 5.3872904441 1.2850537390 0.7641675351 0.7500000000 0.0289183986 9.9096267483 1.7957634814 32.8390221132 0.6966396952 0.2500000000 0.7317499097 5.7926066478 1.7957634814 34.2590464263 0.4086219028 0.2500000000 0.7632697757 10.4036860524 5.3872904441 35.5819492451 0.7314749012 0.7500000000 0.7928613981 3.7204182672 5.3872904441 35.7545403606 0.2637289657 0.7500000000 0.7965257972 -0.1238801615 5.3872904441 38.0399332013 -0.0051202704 0.7500000000 0.8473289290 7.2156575947 5.3872904441 38.6987619894 0.5086356061 0.7500000000 0.8622019286 -0.0592182111 1.7957634814 40.6941532601 -0.0003468722 0.2500000000 0.9064529171 7.0697423343 1.7957634814 41.2791081303 0.4986638068 0.2500000000 0.9196747166 10.8440170975 1.7957634814 43.5782536364 0.7630399406 0.2500000000 0.9709894170 3.3113900790 1.7957634814 43.5915017754 0.2358324649 0.2500000000 0.9710816014 -- max. stress : 0.0000075194 -- -- force acting on the unit cell -- a_vector -0.0000976724 -0.0000000000 -0.0000034100 b_vector 0.0000000000 0.0000540122 0.0000000000 c_vector -0.0000103569 0.0000000000 -0.0000426110 !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0016937137 -0.0000000000 -0.0000214042 b_vector 0.0000000000 0.0010145294 0.0000000000 c_vector -0.0000682799 0.0000000000 -0.0067539727 max: 0.0067539727 -- new lattice -- a_vector 14.2860807359 -0.0000000000 -0.0173004182 b_vector -0.0000000000 7.1840684550 -0.0000000000 c_vector -0.0599303840 0.0000000000 44.8870805558 -- new cps and pos -- 4.3177534756 5.3880513412 12.0357151543 0.3033603048 0.7500000000 0.2682500903 8.4342879086 5.3880513412 10.6158975608 0.5913780972 0.7500000000 0.2367302243 3.8237573450 1.7960171137 9.2932015134 0.2685250988 0.2500000000 0.2071386019 10.5062331528 1.7960171137 9.1206251354 0.7362710343 0.2500000000 0.2034742028 0.0639989607 1.7960171137 6.8528700813 0.0051202704 0.2500000000 0.1526710710 7.0114131114 1.7960171137 6.1768523234 0.4913643939 0.2500000000 0.1377980714 -0.0006508679 5.3880513412 4.1990494466 0.0003468722 0.7500000000 0.0935470829 7.1573154066 5.3880513412 3.5968941387 0.5013361932 0.7500000000 0.0803252834 3.3834919247 5.3880513412 1.2981008694 0.2369600594 0.7500000000 0.0290105830 10.9152260109 5.3880513412 1.2848420686 0.7641675351 0.7500000000 0.0289183986 9.9083968763 1.7960171137 32.8340649833 0.6966396952 0.2500000000 0.7317499097 5.7918624433 1.7960171137 34.2538825769 0.4086219028 0.2500000000 0.7632697757 10.4023930069 5.3880513412 35.5765786243 0.7314749012 0.7500000000 0.7928613981 3.7199171991 5.3880513412 35.7491550023 0.2637289657 0.7500000000 0.7965257972 -0.1239293447 5.3880513412 38.0342104745 -0.0051202704 0.7500000000 0.8473289290 7.2147372405 5.3880513412 38.6929278142 0.5086356061 0.7500000000 0.8622019286 -0.0592795161 1.7960171137 40.6880311093 -0.0003468722 0.2500000000 0.9064529171 7.0688349453 1.7960171137 41.2728859989 0.4986638068 0.2500000000 0.9196747166 10.8426584272 1.7960171137 43.5716792682 0.7630399406 0.2500000000 0.9709894170 3.3109243410 1.7960171137 43.5849380690 0.2358324649 0.2500000000 0.9710816014 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4398 0.0000 0.0002 14.2861 -0.0000 -0.0599 0.0000 0.8746 0.0000 -0.0000 7.1841 0.0000 0.0006 -0.0000 0.1400 -0.0173 -0.0000 44.8871 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.28609 a2= 7.18407 a3= 44.88712 a.u. a = 90.00000 b = 90.14588 g = 90.00000 deg. axis angle 19.55441 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4398 0.0000 0.0002 14.2861 -0.0000 -0.0599 0.0000 0.8746 0.0000 -0.0000 7.1841 0.0000 0.0006 -0.0000 0.1400 -0.0173 -0.0000 44.8871 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.317753476 5.388051341 12.035715154 0.000000000 2 8.434287909 5.388051341 10.615897561 0.000000000 3 3.823757345 1.796017114 9.293201513 0.000000000 4 10.506233153 1.796017114 9.120625135 0.000000000 5 0.063998961 1.796017114 6.852870081 0.000000000 6 7.011413111 1.796017114 6.176852323 0.000000000 7 -0.000650868 5.388051341 4.199049447 0.000000000 8 7.157315407 5.388051341 3.596894139 0.000000000 9 3.383491925 5.388051341 1.298100869 0.000000000 10 10.915226011 5.388051341 1.284842069 0.000000000 11 9.908396876 1.796017114 32.834064983 0.000000000 12 5.791862443 1.796017114 34.253882577 0.000000000 13 10.402393007 5.388051341 35.576578624 0.000000000 14 3.719917199 5.388051341 35.749155002 0.000000000 15 -0.123929345 5.388051341 38.034210474 0.000000000 16 7.214737241 5.388051341 38.692927814 0.000000000 17 -0.059279516 1.796017114 40.688031109 0.000000000 18 7.068834945 1.796017114 41.272885999 0.000000000 19 10.842658427 1.796017114 43.571679268 0.000000000 20 3.310924341 1.796017114 43.584938069 0.000000000 === Symmetrized internal coordinates === 1 0.303360305 0.750000000 0.268250090 2 0.591378097 0.750000000 0.236730224 3 0.268525099 0.250000000 0.207138602 4 0.736271034 0.250000000 0.203474203 5 0.005120270 0.250000000 0.152671071 6 0.491364394 0.250000000 0.137798071 7 0.000346872 0.750000000 0.093547083 8 0.501336193 0.750000000 0.080325283 9 0.236960059 0.750000000 0.029010583 10 0.764167535 0.750000000 0.028918399 11 0.696639695 0.250000000 0.731749910 12 0.408621903 0.250000000 0.763269776 13 0.731474901 0.750000000 0.792861398 14 0.263728966 0.750000000 0.796525797 15 -0.005120270 0.750000000 0.847328929 16 0.508635606 0.750000000 0.862201929 17 -0.000346872 0.250000000 0.906452917 18 0.498663807 0.250000000 0.919674717 19 0.763039941 0.250000000 0.970989417 20 0.235832465 0.250000000 0.971081601 === Lattice parameters === a ,b ,c = 14.28609121 7.18406845 44.88712056 Bohr alpha,beta,gamma = 90.00000000 90.14588270 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 3.5920 0.0000 1.0000 0.0000 0.5000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 3.5920 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 58 KNXP,KNYP,KNZP = 19 10 58 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 58 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 4997 39807 39807 !pwBS kgp_reduced = 39807 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 39807 !kgp = 39807 !kgp_reduced = 39807 !|| ista_kngp, iend_kngp = 1, 1991, mp_kngp = 1991, kngp = 39807 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 773 n_rGpv = 19 10 58 mmdim = 38 20 116 !pwBS: g_list size = 38 20 116 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 104064960 145762432 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 228910592 155395840 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1099 -0.3280 0.0698 -0.2500 -0.3750 0.5000 0.5000 2 -0.1099 -0.1093 0.0698 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5002 5002 6187 !# JJT(=sum(iba)) = 9945 MEAN GRV = 3.99991385 !# pwbs kg_gamma = 0 ! iba( 1) = 4943, nbase( 4943, 1) = 6187 ! iba( 2) = 5002, nbase( 5002, 2) = 5665 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 1991, mp_kgpm = 1991, kgpm = 39807 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4943 <> !|| ik = 2 iba( 2) = 5002 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002072552585 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2072552585D-02 alf = 2.166667 aamin = 13.000000 ! kg = 39807 newldg = 13243 Ewald sum = 0.188017573875D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.84400 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 15 m_ES_Vnonlocal_W 0.03900 8 3 4 13 m_ES_WF_in_Rspace(1) 0.03500 42 4 5 11 betar_dot_Psi 0.03400 12 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01500 1 7 8 4 m_PP_local_part 0.01400 1 8 9 16 evolve_WFs_in_subspace 0.01200 2 9 10 12 energy_eigen_values 0.01200 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00500 4 12 13 23 m_CD_hardpart 0.00100 1 13 14 28 m_Force_term_Elocal_and_Epc 0.00100 1 14 15 30 m_CD_wd_chgq 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 9876 263 1 1 ---- TOTAL ENERGY FOR 9876 -TH ITER= -49.383568793871 edel = 0.292214D+02 : SOLVER = SUBMAT + PKOSUGI KI= 50.922317746289 HA= 200.268304193465 XC= -22.006019318476 LO= -484.295542299308 NL= 17.709980220195 EW= 188.017573875389 PC= 0.000000000000 EN= -0.000183211424 PHYSICALLY CORRECT ENERGY = -49.383477188159 ### Warning(4202): Number of <> = 900, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 9876) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06300 24.61 6 1 2 17 decide_correction_vector 0.05600 21.88 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04100 16.02 54 3 4 20 prepare_Hloc_phi 0.03800 14.84 6 4 5 15 m_ES_Vnonlocal_W 0.03300 12.89 8 5 6 8 m_XC_cal_potential 0.02300 8.98 2 6 7 11 betar_dot_Psi 0.02200 8.59 10 7 8 16 evolve_WFs_in_subspace 0.01600 6.25 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.69 6 9 10 22 m_CD_softpart 0.00800 3.12 1 10 Total cputime of ( 9876 )-th iteration 0.25600 / 2143.301 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9877 263 1 2 ---- TOTAL ENERGY FOR 9877 -TH ITER= -75.938698444201 edel = -0.265551D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.658305223285 HA= 286.167491129083 XC= -24.285051051439 LO= -579.242160150390 NL= 20.745142529871 EW= 188.017573875389 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 61, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9878 263 1 3 ---- TOTAL ENERGY FOR 9878 -TH ITER= -77.715172520718 edel = -0.177647D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.653529545428 HA= 281.840120680581 XC= -24.384414387455 LO= -574.476736289368 NL= 19.634754054707 EW= 188.017573875389 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9879 263 1 4 ---- TOTAL ENERGY FOR 9879 -TH ITER= -78.182463383488 edel = -0.467291D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.203198632817 HA= 278.159009979809 XC= -24.272696879548 LO= -570.183763289833 NL= 18.894214297876 EW= 188.017573875389 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9880 263 1 5 ---- TOTAL ENERGY FOR 9880 -TH ITER= -78.441123400700 edel = -0.258660D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.341895939122 HA= 273.819125169769 XC= -23.964775821979 LO= -564.306323587546 NL= 17.651381024545 EW= 188.017573875389 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9881 263 1 6 ---- TOTAL ENERGY FOR 9881 -TH ITER= -78.472619509258 edel = -0.314961D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.327332640701 HA= 273.041895242476 XC= -23.957661409258 LO= -563.498617635348 NL= 17.596857776783 EW= 188.017573875389 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9882 263 1 7 ---- TOTAL ENERGY FOR 9882 -TH ITER= -78.515345414254 edel = -0.427259D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.317366187020 HA= 271.500349371132 XC= -23.954598218619 LO= -561.888744223582 NL= 17.492707594405 EW= 188.017573875389 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9883 263 1 8 ---- TOTAL ENERGY FOR 9883 -TH ITER= -78.530639378025 edel = -0.152940D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.281707048642 HA= 270.862614930380 XC= -23.941399024337 LO= -561.208989837750 NL= 17.457853629651 EW= 188.017573875389 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 18, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9884 263 1 9 ---- TOTAL ENERGY FOR 9884 -TH ITER= -78.573345818119 edel = -0.427064D-01 : SOLVER = SUBMAT + RMM3 KI= 30.192016503997 HA= 268.384030852072 XC= -23.907085719456 LO= -558.694658003343 NL= 17.434776673223 EW= 188.017573875389 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1277, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 9884) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 21.29 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02900 18.71 36 2 3 8 m_XC_cal_potential 0.02400 15.48 2 3 4 11 betar_dot_Psi 0.02100 13.55 10 4 5 16 evolve_WFs_in_subspace 0.01400 9.03 2 5 6 10 modified_gram_schmidt 0.01200 7.74 2 6 7 22 m_CD_softpart 0.00700 4.52 1 7 8 12 energy_eigen_values 0.00600 3.87 2 8 9 23 m_CD_hardpart 0.00100 0.65 1 9 Total cputime of ( 9884 )-th iteration 0.15500 / 2145.253 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9885 263 1 10 ---- TOTAL ENERGY FOR 9885 -TH ITER= -78.587596651812 edel = -0.142508D-01 : SOLVER = SUBMAT + RMM3 KI= 30.135222456642 HA= 266.842867938371 XC= -23.886364918035 LO= -557.104682976939 NL= 17.407786972761 EW= 188.017573875389 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 535, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9886 263 1 11 ---- TOTAL ENERGY FOR 9886 -TH ITER= -78.592986489108 edel = -0.538984D-02 : SOLVER = SUBMAT + RMM3 KI= 30.134704175202 HA= 266.693231183663 XC= -23.886171479243 LO= -556.960563169540 NL= 17.408238925420 EW= 188.017573875389 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2988, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9887 263 1 12 ---- TOTAL ENERGY FOR 9887 -TH ITER= -78.597393660608 edel = -0.440717D-02 : SOLVER = SUBMAT + RMM3 KI= 30.124514760499 HA= 265.616075602260 XC= -23.881728124806 LO= -555.876395421998 NL= 17.402565648047 EW= 188.017573875389 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3771, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9888 263 1 13 ---- TOTAL ENERGY FOR 9888 -TH ITER= -78.603527997920 edel = -0.613434D-02 : SOLVER = SUBMAT + RMM3 KI= 30.088375047615 HA= 264.454829153814 XC= -23.867125506812 LO= -554.690842151156 NL= 17.393661583230 EW= 188.017573875389 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3896, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9889 263 1 14 ---- TOTAL ENERGY FOR 9889 -TH ITER= -78.603929743768 edel = -0.401746D-03 : SOLVER = SUBMAT + RMM3 KI= 30.064339557949 HA= 263.755354688447 XC= -23.856465145281 LO= -553.969630860293 NL= 17.384898140021 EW= 188.017573875389 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2657, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9890 263 1 15 ---- TOTAL ENERGY FOR 9890 -TH ITER= -78.604763101998 edel = -0.833358D-03 : SOLVER = SUBMAT + RMM3 KI= 30.059517829679 HA= 264.043410567969 XC= -23.855449827981 LO= -554.244170707063 NL= 17.374355160009 EW= 188.017573875389 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1571, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9891 263 1 16 ---- TOTAL ENERGY FOR 9891 -TH ITER= -78.604886276269 edel = -0.123174D-03 : SOLVER = SUBMAT + RMM3 KI= 30.054548190789 HA= 264.171018119756 XC= -23.853750771880 LO= -554.368403088480 NL= 17.374127398157 EW= 188.017573875389 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9892 263 1 17 ---- TOTAL ENERGY FOR 9892 -TH ITER= -78.604907200132 edel = -0.209239D-04 : SOLVER = SUBMAT + RMM3 KI= 30.053614363578 HA= 264.207758283868 XC= -23.853917414784 LO= -554.404390603720 NL= 17.374454295536 EW= 188.017573875389 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9893 263 1 18 ---- TOTAL ENERGY FOR 9893 -TH ITER= -78.604942624906 edel = -0.354248D-04 : SOLVER = SUBMAT + RMM3 KI= 30.049653204926 HA= 264.143853236165 XC= -23.852419557806 LO= -554.336114080313 NL= 17.372510696733 EW= 188.017573875389 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9894 263 1 19 ---- TOTAL ENERGY FOR 9894 -TH ITER= -78.604975993227 edel = -0.333683D-04 : SOLVER = SUBMAT + RMM3 KI= 30.048173900002 HA= 264.079709867104 XC= -23.851745274965 LO= -554.271121120391 NL= 17.372432759634 EW= 188.017573875389 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9895 263 1 20 ---- TOTAL ENERGY FOR 9895 -TH ITER= -78.604982548770 edel = -0.655554D-05 : SOLVER = SUBMAT + RMM3 KI= 30.046375235036 HA= 263.994979186087 XC= -23.850969558747 LO= -554.184821676047 NL= 17.371880389512 EW= 188.017573875389 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9896 263 1 21 ---- TOTAL ENERGY FOR 9896 -TH ITER= -78.604986942746 edel = -0.439398D-05 : SOLVER = SUBMAT + RMM3 KI= 30.047469616363 HA= 264.010702556491 XC= -23.851423233168 LO= -554.201975508019 NL= 17.372665750198 EW= 188.017573875389 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9897 263 1 22 ---- TOTAL ENERGY FOR 9897 -TH ITER= -78.604987931914 edel = -0.989169D-06 : SOLVER = SUBMAT + RMM3 KI= 30.047472630450 HA= 264.006466034741 XC= -23.851399642131 LO= -554.197738926619 NL= 17.372638096255 EW= 188.017573875389 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9898 263 1 23 ---- TOTAL ENERGY FOR 9898 -TH ITER= -78.604988537009 edel = -0.605095D-06 : SOLVER = SUBMAT + RMM3 KI= 30.047591666867 HA= 264.013097530304 XC= -23.851450186265 LO= -554.204488839421 NL= 17.372687416117 EW= 188.017573875389 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9899 263 1 24 ---- TOTAL ENERGY FOR 9899 -TH ITER= -78.604988857803 edel = -0.320794D-06 : SOLVER = SUBMAT + RMM3 KI= 30.047690486694 HA= 264.021379718228 XC= -23.851489066998 LO= -554.212893803699 NL= 17.372749932583 EW= 188.017573875389 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9900 263 1 25 ---- TOTAL ENERGY FOR 9900 -TH ITER= -78.604988973064 edel = -0.115261D-06 : SOLVER = SUBMAT + RMM3 KI= 30.047591308837 HA= 264.019418444401 XC= -23.851450493722 LO= -554.210811802596 NL= 17.372689694626 EW= 188.017573875389 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9901 263 1 26 ---- TOTAL ENERGY FOR 9901 -TH ITER= -78.604989043877 edel = -0.708126D-07 : SOLVER = SUBMAT + RMM3 KI= 30.047509766471 HA= 264.020939120613 XC= -23.851416205926 LO= -554.212225367770 NL= 17.372629767347 EW= 188.017573875389 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 9901) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03200 18.50 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02800 16.18 36 2 3 10 modified_gram_schmidt 0.02700 15.61 2 3 4 11 betar_dot_Psi 0.02500 14.45 10 4 5 8 m_XC_cal_potential 0.02300 13.29 2 5 6 16 evolve_WFs_in_subspace 0.01400 8.09 2 6 7 22 m_CD_softpart 0.00700 4.05 1 7 8 12 energy_eigen_values 0.00400 2.31 2 8 9 25 m_CD_mix_pulay 0.00200 1.16 1 9 10 23 m_CD_hardpart 0.00100 0.58 1 10 Total cputime of ( 9901 )-th iteration 0.17300 / 2147.925 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9902 263 1 27 ---- TOTAL ENERGY FOR 9902 -TH ITER= -78.604989091019 edel = -0.471418D-07 : SOLVER = SUBMAT + RMM3 KI= 30.047541794284 HA= 264.021760767990 XC= -23.851429262513 LO= -554.213090410870 NL= 17.372654144701 EW= 188.017573875389 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 9902) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03400 21.66 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02700 17.20 36 2 3 11 betar_dot_Psi 0.02400 15.29 10 3 4 8 m_XC_cal_potential 0.02300 14.65 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.55 2 5 6 10 modified_gram_schmidt 0.01100 7.01 2 6 7 22 m_CD_softpart 0.00700 4.46 1 7 8 12 energy_eigen_values 0.00400 2.55 2 8 9 25 m_CD_mix_pulay 0.00200 1.27 1 9 10 23 m_CD_hardpart 0.00100 0.64 1 10 Total cputime of ( 9902 )-th iteration 0.15700 / 2148.082 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9903 263 1 28 ---- TOTAL ENERGY FOR 9903 -TH ITER= -78.604989117812 edel = -0.267933D-07 : SOLVER = SUBMAT + RMM3 KI= 30.047523577131 HA= 264.020406960167 XC= -23.851422365419 LO= -554.211724072849 NL= 17.372652907769 EW= 188.017573875389 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9904 263 1 29 ---- TOTAL ENERGY FOR 9904 -TH ITER= -78.604989136778 edel = -0.189665D-07 : SOLVER = SUBMAT + RMM3 KI= 30.047514714797 HA= 264.019481445224 XC= -23.851419108437 LO= -554.210790582499 NL= 17.372650518747 EW= 188.017573875389 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9905 263 1 30 ---- TOTAL ENERGY FOR 9905 -TH ITER= -78.604989141056 edel = -0.427744D-08 : SOLVER = SUBMAT + RMM3 KI= 30.047511640047 HA= 264.019232449780 XC= -23.851417815191 LO= -554.210538355385 NL= 17.372649064303 EW= 188.017573875389 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9906 263 1 31 ---- TOTAL ENERGY FOR 9906 -TH ITER= -78.604989150675 edel = -0.961893D-08 : SOLVER = SUBMAT + RMM3 KI= 30.047510604539 HA= 264.019041385467 XC= -23.851417090191 LO= -554.210348465878 NL= 17.372650539998 EW= 188.017573875389 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9907 263 1 32 ---- TOTAL ENERGY FOR 9907 -TH ITER= -78.604989152271 edel = -0.159578D-08 : SOLVER = SUBMAT + RMM3 KI= 30.047509424507 HA= 264.019143952538 XC= -23.851416426168 LO= -554.210450012182 NL= 17.372650033645 EW= 188.017573875389 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1596D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.972671624717D-03 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 9907 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.317753 5.388051 12.035715 -0.000088 0.000000 0.000969 0.000973 !forc 2 11 9.908397 1.796017 32.834065 0.000088 0.000000 -0.000969 0.000973 !forc 3 2 8.434288 5.388051 10.615898 0.000069 0.000000 0.000957 0.000959 !forc 4 12 5.791862 1.796017 34.253883 -0.000069 0.000000 -0.000957 0.000959 !forc 5 3 3.823757 1.796017 9.293202 -0.000016 0.000000 0.000860 0.000860 !forc 6 13 10.402393 5.388051 35.576579 0.000016 0.000000 -0.000860 0.000860 !forc 7 4 10.506233 1.796017 9.120625 -0.000022 0.000000 0.000807 0.000808 !forc 8 14 3.719917 5.388051 35.749155 0.000022 0.000000 -0.000807 0.000808 !forc 9 5 0.063999 1.796017 6.852870 -0.000024 0.000000 0.000529 0.000529 !forc 10 15 -0.123929 5.388051 38.034210 0.000024 0.000000 -0.000529 0.000529 STRESS TENSOR KI 0.0043118912 -0.0000000000 0.0000094129 -0.0000000000 0.0043409053 -0.0000000000 0.0000094129 -0.0000000000 0.0043919083 STRESS TENSOR G1 -0.0004284447 0.0000000000 -0.0000045812 0.0000000000 -0.0004267563 -0.0000000000 -0.0000045812 -0.0000000000 -0.0004387386 STRESS TENSOR G2 0.0003036314 -0.0000000000 0.0000030370 -0.0000000000 0.0003035487 0.0000000000 0.0000030370 0.0000000000 0.0003098342 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014613332 0.0000000000 0.0000000000 0.0000000000 -0.0014613332 -0.0000000000 0.0000000000 -0.0000000000 -0.0014613332 STRESS TENSOR XC -0.0015861466 0.0000000000 -0.0000015443 0.0000000000 -0.0015845408 -0.0000000000 -0.0000015443 -0.0000000000 -0.0015902376 STRESS TENSOR LO -0.1157541865 0.0000000000 0.0009949309 0.0000000000 -0.1177723563 -0.0000000000 0.0009949309 -0.0000000000 0.1112818897 STRESS TENSOR HA 0.0557538733 -0.0000000000 -0.0003125480 -0.0000000000 0.0565957497 0.0000000000 -0.0003125480 0.0000000000 -0.0550396227 STRESS TENSOR NL 0.0052884080 -0.0000000000 -0.0000536019 -0.0000000000 0.0052936688 -0.0000000000 -0.0000536019 -0.0000000000 0.0052565210 STRESS TENSOR EW 0.0519798878 -0.0000000000 -0.0006368985 -0.0000000000 0.0531337200 0.0000000000 -0.0006368985 0.0000000000 -0.0643010114 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000062728 -0.0000000000 -0.0000002488 -0.0000000000 0.0000071468 0.0000000000 -0.0000002488 0.0000000000 -0.0000005528 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000062728 -0.0000000000 -0.0000002488 -0.0000000000 0.0000071468 0.0000000000 -0.0000002488 0.0000000000 -0.0000005528 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.31775348 5.38805134 12.03571515 0.3033603 0.7500000 0.2682501 !ion 2 8.43428791 5.38805134 10.61589756 0.5913781 0.7500000 0.2367302 !ion 3 3.82375735 1.79601711 9.29320151 0.2685251 0.2500000 0.2071386 !ion 4 10.50623315 1.79601711 9.12062514 0.7362710 0.2500000 0.2034742 !ion 5 0.06399896 1.79601711 6.85287008 0.0051203 0.2500000 0.1526711 !ion 6 7.01141311 1.79601711 6.17685232 0.4913644 0.2500000 0.1377981 !ion 7 -0.00065087 5.38805134 4.19904945 0.0003469 0.7500000 0.0935471 !ion 8 7.15731541 5.38805134 3.59689414 0.5013362 0.7500000 0.0803253 !ion 9 3.38349192 5.38805134 1.29810087 0.2369601 0.7500000 0.0290106 !ion 10 10.91522601 5.38805134 1.28484207 0.7641675 0.7500000 0.0289184 !ion 11 9.90839688 1.79601711 32.83406498 0.6966397 0.2500000 0.7317499 !ion 12 5.79186244 1.79601711 34.25388258 0.4086219 0.2500000 0.7632698 !ion 13 10.40239301 5.38805134 35.57657862 0.7314749 0.7500000 0.7928614 !ion 14 3.71991720 5.38805134 35.74915500 0.2637290 0.7500000 0.7965258 !ion 15 -0.12392934 5.38805134 38.03421047 -0.0051203 0.7500000 0.8473289 !ion 16 7.21473724 5.38805134 38.69292781 0.5086356 0.7500000 0.8622019 !ion 17 -0.05927952 1.79601711 40.68803111 -0.0003469 0.2500000 0.9064529 !ion 18 7.06883495 1.79601711 41.27288600 0.4986638 0.2500000 0.9196747 !ion 19 10.84265843 1.79601711 43.57167927 0.7630399 0.2500000 0.9709894 !ion 20 3.31092434 1.79601711 43.58493807 0.2358325 0.2500000 0.9710816 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05887496 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.010934 0.022094 0.029109 0.076403 0.087780 0.104173 ik = 2 0.034985 0.048096 0.054709 0.104523 0.105890 0.135582 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 13 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.03500 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02500 36 3 4 11 betar_dot_Psi 0.02200 10 4 5 26 m_Force_term_drv_of_flmt 0.01500 1 5 6 16 evolve_WFs_in_subspace 0.01400 2 6 7 10 modified_gram_schmidt 0.01100 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00500 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 23 m_CD_hardpart 0.00100 1 11 12 28 m_Force_term_Elocal_and_Epc 0.00100 1 12 13 30 m_CD_wd_chgq 0.00100 1 13 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303360 0.750000 0.268250 4.3178 5.3881 12.0357 1 1 1 !** 2 0.591378 0.750000 0.236730 8.4343 5.3881 10.6159 1 1 1 !** 3 0.268525 0.250000 0.207139 3.8238 1.7960 9.2932 1 1 1 !** 4 0.736271 0.250000 0.203474 10.5062 1.7960 9.1206 1 1 1 !** 5 0.005120 0.250000 0.152671 0.0640 1.7960 6.8529 1 1 1 !** 6 0.491364 0.250000 0.137798 7.0114 1.7960 6.1769 1 1 1 !** 7 0.000347 0.750000 0.093547 -0.0007 5.3881 4.1990 1 1 1 !** 8 0.501336 0.750000 0.080325 7.1573 5.3881 3.5969 1 1 1 !** 9 0.236960 0.750000 0.029011 3.3835 5.3881 1.2981 1 1 1 !** 10 0.764168 0.750000 0.028918 10.9152 5.3881 1.2848 1 1 1 !** 11 0.696640 0.250000 0.731750 9.9084 1.7960 32.8341 1 1 1 !** 12 0.408622 0.250000 0.763270 5.7919 1.7960 34.2539 1 1 1 !** 13 0.731475 0.750000 0.792861 10.4024 5.3881 35.5766 1 1 1 !** 14 0.263729 0.750000 0.796526 3.7199 5.3881 35.7492 1 1 1 !** 15 -0.005120 0.750000 0.847329 -0.1239 5.3881 38.0342 1 1 1 !** 16 0.508636 0.750000 0.862202 7.2147 5.3881 38.6929 1 1 1 !** 17 -0.000347 0.250000 0.906453 -0.0593 1.7960 40.6880 1 1 1 !** 18 0.498664 0.250000 0.919675 7.0688 1.7960 41.2729 1 1 1 !** 19 0.763040 0.250000 0.970989 10.8427 1.7960 43.5717 1 1 1 !** 20 0.235832 0.250000 0.971082 3.3109 1.7960 43.5849 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2860807359 -0.0000000000 -0.0173004182 b_vector -0.0000000000 7.1840684550 -0.0000000000 c_vector -0.0599303840 0.0000000000 44.8870805558 -- stress tensor obtained from iteration_unit_cell 263 -- -0.0000062728 -0.0000000000 -0.0000002488 -0.0000000000 0.0000071468 0.0000000000 -0.0000002488 0.0000000000 -0.0000005528 -- current cps and pos -- 4.3177534756 5.3880513412 12.0357151543 0.3033603048 0.7500000000 0.2682500903 8.4342879086 5.3880513412 10.6158975608 0.5913780972 0.7500000000 0.2367302243 3.8237573450 1.7960171137 9.2932015134 0.2685250988 0.2500000000 0.2071386019 10.5062331528 1.7960171137 9.1206251354 0.7362710343 0.2500000000 0.2034742028 0.0639989607 1.7960171137 6.8528700813 0.0051202704 0.2500000000 0.1526710710 7.0114131114 1.7960171137 6.1768523234 0.4913643939 0.2500000000 0.1377980714 -0.0006508679 5.3880513412 4.1990494466 0.0003468722 0.7500000000 0.0935470829 7.1573154066 5.3880513412 3.5968941387 0.5013361932 0.7500000000 0.0803252834 3.3834919247 5.3880513412 1.2981008694 0.2369600594 0.7500000000 0.0290105830 10.9152260109 5.3880513412 1.2848420686 0.7641675351 0.7500000000 0.0289183986 9.9083968763 1.7960171137 32.8340649833 0.6966396952 0.2500000000 0.7317499097 5.7918624433 1.7960171137 34.2538825769 0.4086219028 0.2500000000 0.7632697757 10.4023930069 5.3880513412 35.5765786243 0.7314749012 0.7500000000 0.7928613981 3.7199171991 5.3880513412 35.7491550023 0.2637289657 0.7500000000 0.7965257972 -0.1239293447 5.3880513412 38.0342104745 -0.0051202704 0.7500000000 0.8473289290 7.2147372405 5.3880513412 38.6929278142 0.5086356061 0.7500000000 0.8622019286 -0.0592795161 1.7960171137 40.6880311093 -0.0003468722 0.2500000000 0.9064529171 7.0688349453 1.7960171137 41.2728859989 0.4986638068 0.2500000000 0.9196747166 10.8426584272 1.7960171137 43.5716792682 0.7630399406 0.2500000000 0.9709894170 3.3109243410 1.7960171137 43.5849380690 0.2358324649 0.2500000000 0.9710816014 -- max. stress : 0.0000071468 -- -- force acting on the unit cell -- a_vector -0.0000896088 -0.0000000000 -0.0000035455 b_vector 0.0000000000 0.0000513430 0.0000000000 c_vector -0.0000107940 0.0000000000 -0.0000247980 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0013808138 0.0000000000 -0.0000210946 b_vector 0.0000000000 0.0008251549 0.0000000000 c_vector -0.0000665485 0.0000000000 -0.0050334824 max: 0.0050334824 -- new lattice -- a_vector 14.2846999221 -0.0000000000 -0.0173215128 b_vector -0.0000000000 7.1848936098 -0.0000000000 c_vector -0.0599969326 0.0000000000 44.8820470734 -- new cps and pos -- 4.3173167399 5.3886702074 12.0343585229 0.3033603048 0.7500000000 0.2682500903 8.4334555715 5.3886702074 10.6146935085 0.5913780972 0.7500000000 0.2367302243 3.8233727771 1.7962234025 9.2921532204 0.2685250988 0.2500000000 0.2071386019 10.5052029587 1.7962234025 9.1195854202 0.7362710343 0.2500000000 0.2034742028 0.0639817305 1.7962234025 6.8521015062 0.0051202704 0.2500000000 0.1526710710 7.0107254584 1.7962234025 6.1761483541 0.4913643939 0.2500000000 0.1377980714 -0.0006575723 5.3886702074 4.1985785716 0.0003468722 0.7500000000 0.0935470829 7.1566178091 5.3886702074 3.5964792473 0.5013361932 0.7500000000 0.0803252834 3.3831627964 5.3886702074 1.2979498466 0.2369600594 0.7500000000 0.0290105830 10.9141689133 5.3886702074 1.2846803886 0.7641675351 0.7500000000 0.0289183986 9.9073862497 1.7962234025 32.8303670377 0.6966396952 0.2500000000 0.7317499097 5.7912474181 1.7962234025 34.2500320522 0.4086219028 0.2500000000 0.7632697757 10.4013302124 5.3886702074 35.5725723402 0.7314749012 0.7500000000 0.7928613981 3.7195000309 5.3886702074 35.7451401404 0.2637289657 0.7500000000 0.7965257972 -0.1239786631 5.3886702074 38.0299455672 -0.0051202704 0.7500000000 0.8473289290 7.2139775312 5.3886702074 38.6885772066 0.5086356061 0.7500000000 0.8622019286 -0.0593393603 1.7962234025 40.6834685018 -0.0003468722 0.2500000000 0.9064529171 7.0680851804 1.7962234025 41.2682463133 0.4986638068 0.2500000000 0.9196747166 10.8415401931 1.7962234025 43.5667757141 0.7630399406 0.2500000000 0.9709894170 3.3105340762 1.7962234025 43.5800451721 0.2358324649 0.2500000000 0.9710816014 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4399 0.0000 0.0002 14.2847 -0.0000 -0.0600 0.0000 0.8745 0.0000 -0.0000 7.1849 0.0000 0.0006 -0.0000 0.1400 -0.0173 -0.0000 44.8820 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.28471 a2= 7.18489 a3= 44.88209 a.u. a = 90.00000 b = 90.14607 g = 90.00000 deg. axis angle 19.55541 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4399 0.0000 0.0002 14.2847 -0.0000 -0.0600 0.0000 0.8745 0.0000 -0.0000 7.1849 0.0000 0.0006 -0.0000 0.1400 -0.0173 -0.0000 44.8820 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.317316740 5.388670207 12.034358523 0.000000000 2 8.433455571 5.388670207 10.614693508 0.000000000 3 3.823372777 1.796223402 9.292153220 0.000000000 4 10.505202959 1.796223402 9.119585420 0.000000000 5 0.063981731 1.796223402 6.852101506 0.000000000 6 7.010725458 1.796223402 6.176148354 0.000000000 7 -0.000657572 5.388670207 4.198578572 0.000000000 8 7.156617809 5.388670207 3.596479247 0.000000000 9 3.383162796 5.388670207 1.297949847 0.000000000 10 10.914168913 5.388670207 1.284680389 0.000000000 11 9.907386250 1.796223402 32.830367038 0.000000000 12 5.791247418 1.796223402 34.250032052 0.000000000 13 10.401330212 5.388670207 35.572572340 0.000000000 14 3.719500031 5.388670207 35.745140140 0.000000000 15 -0.123978663 5.388670207 38.029945567 0.000000000 16 7.213977531 5.388670207 38.688577207 0.000000000 17 -0.059339360 1.796223402 40.683468502 0.000000000 18 7.068085180 1.796223402 41.268246313 0.000000000 19 10.841540193 1.796223402 43.566775714 0.000000000 20 3.310534076 1.796223402 43.580045172 0.000000000 === Symmetrized internal coordinates === 1 0.303360305 0.750000000 0.268250090 2 0.591378097 0.750000000 0.236730224 3 0.268525099 0.250000000 0.207138602 4 0.736271034 0.250000000 0.203474203 5 0.005120270 0.250000000 0.152671071 6 0.491364394 0.250000000 0.137798071 7 0.000346872 0.750000000 0.093547083 8 0.501336193 0.750000000 0.080325283 9 0.236960059 0.750000000 0.029010583 10 0.764167535 0.750000000 0.028918399 11 0.696639695 0.250000000 0.731749910 12 0.408621903 0.250000000 0.763269776 13 0.731474901 0.750000000 0.792861398 14 0.263728966 0.750000000 0.796525797 15 -0.005120270 0.750000000 0.847328929 16 0.508635606 0.750000000 0.862201929 17 -0.000346872 0.250000000 0.906452917 18 0.498663807 0.250000000 0.919674717 19 0.763039941 0.250000000 0.970989417 20 0.235832465 0.250000000 0.971081601 === Lattice parameters === a ,b ,c = 14.28471042 7.18489361 44.88208717 Bohr alpha,beta,gamma = 90.00000000 90.14606755 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 -0.0000 3.5924 0.0000 1.0000 0.0000 0.5000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 3.5924 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 58 KNXP,KNYP,KNZP = 19 10 58 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 58 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 4995 39805 39805 !pwBS kgp_reduced = 39805 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 39805 !kgp = 39805 !kgp_reduced = 39805 !|| ista_kngp, iend_kngp = 1, 1991, mp_kngp = 1991, kngp = 39805 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 773 n_rGpv = 19 10 58 mmdim = 38 20 116 !pwBS: g_list size = 38 20 116 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 202325376 228906560 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 233821504 234434688 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1099 -0.3279 0.0698 -0.2500 -0.3750 0.5000 0.5000 2 -0.1099 -0.1093 0.0698 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5001 5001 6187 !# JJT(=sum(iba)) = 9943 MEAN GRV = 3.99984364 !# pwbs kg_gamma = 0 ! iba( 1) = 4942, nbase( 4942, 1) = 6187 ! iba( 2) = 5001, nbase( 5001, 2) = 5663 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 1991, mp_kgpm = 1991, kgpm = 39805 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4942 <> !|| ik = 2 iba( 2) = 5001 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002072747318 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2072747318D-02 alf = 2.166667 aamin = 13.000000 ! kg = 39805 newldg = 13247 Ewald sum = 0.187979380352D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 17 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.83500 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 15 m_ES_Vnonlocal_W 0.03500 8 3 4 13 m_ES_WF_in_Rspace(1) 0.03100 42 4 5 11 betar_dot_Psi 0.02900 12 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01500 1 7 8 16 evolve_WFs_in_subspace 0.01400 2 8 9 10 modified_gram_schmidt 0.01300 4 9 10 4 m_PP_local_part 0.01300 1 10 11 12 energy_eigen_values 0.01100 4 11 12 22 m_CD_softpart 0.00700 1 12 13 23 m_CD_hardpart 0.00100 1 13 14 25 m_CD_mix_pulay 0.00100 1 14 15 6 m_IS_structure_factor 0.00100 1 15 16 28 m_Force_term_Elocal_and_Epc 0.00100 1 16 17 30 m_CD_wd_chgq 0.00100 1 17 <> ---- iteration(total, unitcell, ionic, elelctronic) = 9908 264 1 1 ---- TOTAL ENERGY FOR 9908 -TH ITER= -49.652128022701 edel = 0.289529D+02 : SOLVER = SUBMAT + PKOSUGI KI= 50.988300049705 HA= 203.121187721066 XC= -21.967224762289 LO= -487.371431312211 NL= 17.597659929129 EW= 187.979380351899 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 853, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 9908) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05900 22.69 6 1 2 17 decide_correction_vector 0.05400 20.77 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.15 54 3 4 15 m_ES_Vnonlocal_W 0.04200 16.15 8 4 5 20 prepare_Hloc_phi 0.03900 15.00 6 5 6 11 betar_dot_Psi 0.03000 11.54 10 6 7 8 m_XC_cal_potential 0.02400 9.23 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.00 2 8 9 22 m_CD_softpart 0.00800 3.08 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.69 6 10 Total cputime of ( 9908 )-th iteration 0.26000 / 2150.171 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9909 264 1 2 ---- TOTAL ENERGY FOR 9909 -TH ITER= -76.026968911242 edel = -0.263748D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.760288869882 HA= 281.503695974388 XC= -24.247232411626 LO= -574.900714471734 NL= 20.878086873214 EW= 187.979380351899 PC= 0.000000000000 EN= -0.000474097265 PHYSICALLY CORRECT ENERGY = -76.026731862609 ### Warning(4202): Number of <> = 90, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9910 264 1 3 ---- TOTAL ENERGY FOR 9910 -TH ITER= -77.725780745351 edel = -0.169881D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.671370149693 HA= 281.163559554652 XC= -24.388183353134 LO= -573.806533633522 NL= 19.654626185060 EW= 187.979380351899 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9911 264 1 4 ---- TOTAL ENERGY FOR 9911 -TH ITER= -78.186074404334 edel = -0.460294D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.217734060727 HA= 277.982386628988 XC= -24.279109999257 LO= -569.990205993168 NL= 18.903740546477 EW= 187.979380351899 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9912 264 1 5 ---- TOTAL ENERGY FOR 9912 -TH ITER= -78.445757357990 edel = -0.259683D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.323680185705 HA= 273.610874316663 XC= -23.958850173847 LO= -564.039019405796 NL= 17.638177367385 EW= 187.979380351899 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9913 264 1 6 ---- TOTAL ENERGY FOR 9913 -TH ITER= -78.470459451557 edel = -0.247021D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.333734697491 HA= 273.105611064534 XC= -23.959803774078 LO= -563.534555383966 NL= 17.605173592563 EW= 187.979380351899 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9914 264 1 7 ---- TOTAL ENERGY FOR 9914 -TH ITER= -78.519595059517 edel = -0.491356D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.305947098517 HA= 271.297824565474 XC= -23.951308677245 LO= -561.633746202128 NL= 17.482307803966 EW= 187.979380351899 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9915 264 1 8 ---- TOTAL ENERGY FOR 9915 -TH ITER= -78.535837918716 edel = -0.162429D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.259567913055 HA= 270.596400202939 XC= -23.934131558341 LO= -560.877941207184 NL= 17.440886378916 EW= 187.979380351899 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 185, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9916 264 1 9 ---- TOTAL ENERGY FOR 9916 -TH ITER= -78.576872861705 edel = -0.410349D-01 : SOLVER = SUBMAT + RMM3 KI= 30.184171858048 HA= 268.086774966669 XC= -23.904427264321 LO= -558.346737136036 NL= 17.423964362035 EW= 187.979380351899 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 892, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 9916) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03900 24.68 8 1 2 11 betar_dot_Psi 0.03300 20.89 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 18.35 36 3 4 8 m_XC_cal_potential 0.02300 14.56 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.23 2 5 6 22 m_CD_softpart 0.00700 4.43 1 6 7 12 energy_eigen_values 0.00400 2.53 2 7 8 10 modified_gram_schmidt 0.00200 1.27 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 9916 )-th iteration 0.15800 / 2152.131 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9917 264 1 10 ---- TOTAL ENERGY FOR 9917 -TH ITER= -78.588130430885 edel = -0.112576D-01 : SOLVER = SUBMAT + RMM3 KI= 30.143110479729 HA= 266.900475274376 XC= -23.889400434400 LO= -557.130136784703 NL= 17.408440682214 EW= 187.979380351899 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 52, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9918 264 1 11 ---- TOTAL ENERGY FOR 9918 -TH ITER= -78.588855616173 edel = -0.725185D-03 : SOLVER = SUBMAT + RMM3 KI= 30.156986437213 HA= 267.167140441431 XC= -23.894610460371 LO= -557.416389165298 NL= 17.418636778953 EW= 187.979380351899 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2623, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9919 264 1 12 ---- TOTAL ENERGY FOR 9919 -TH ITER= -78.593568690079 edel = -0.471307D-02 : SOLVER = SUBMAT + RMM3 KI= 30.138473332111 HA= 266.181029318777 XC= -23.887119825418 LO= -556.417513620577 NL= 17.412181753128 EW= 187.979380351899 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3514, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9920 264 1 13 ---- TOTAL ENERGY FOR 9920 -TH ITER= -78.602819583326 edel = -0.925089D-02 : SOLVER = SUBMAT + RMM3 KI= 30.095559537455 HA= 264.738665779478 XC= -23.870169749924 LO= -554.941981437880 NL= 17.395725935647 EW= 187.979380351899 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4132, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9921 264 1 14 ---- TOTAL ENERGY FOR 9921 -TH ITER= -78.602917334044 edel = -0.977507D-04 : SOLVER = SUBMAT + RMM3 KI= 30.061501545978 HA= 263.429403076420 XC= -23.855489284486 LO= -553.600466129997 NL= 17.382753106141 EW= 187.979380351899 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3599, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 9921) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 23.12 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03000 17.34 36 2 3 11 betar_dot_Psi 0.03000 17.34 10 3 4 8 m_XC_cal_potential 0.02300 13.29 2 4 5 10 modified_gram_schmidt 0.01700 9.83 2 5 6 16 evolve_WFs_in_subspace 0.01400 8.09 2 6 7 22 m_CD_softpart 0.00700 4.05 1 7 8 12 energy_eigen_values 0.00600 3.47 2 8 9 23 m_CD_hardpart 0.00100 0.58 1 9 10 25 m_CD_mix_pulay 0.00100 0.58 1 10 Total cputime of ( 9921 )-th iteration 0.17300 / 2152.936 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9922 264 1 15 ---- TOTAL ENERGY FOR 9922 -TH ITER= -78.603960258414 edel = -0.104292D-02 : SOLVER = SUBMAT + RMM3 KI= 30.052797944654 HA= 263.470527911787 XC= -23.852926791231 LO= -553.629799351151 NL= 17.376059675628 EW= 187.979380351899 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2103, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 9922) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.16 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03300 20.75 36 2 3 11 betar_dot_Psi 0.03000 18.87 10 3 4 8 m_XC_cal_potential 0.02400 15.09 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.81 2 5 6 22 m_CD_softpart 0.00700 4.40 1 6 7 12 energy_eigen_values 0.00600 3.77 2 7 8 10 modified_gram_schmidt 0.00200 1.26 2 8 9 25 m_CD_mix_pulay 0.00100 0.63 1 9 Total cputime of ( 9922 )-th iteration 0.15900 / 2153.095 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9923 264 1 16 ---- TOTAL ENERGY FOR 9923 -TH ITER= -78.604706288874 edel = -0.746030D-03 : SOLVER = SUBMAT + RMM3 KI= 30.049651894727 HA= 263.796074107984 XC= -23.851615486060 LO= -553.951395434571 NL= 17.373198277147 EW= 187.979380351899 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 80, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9924 264 1 17 ---- TOTAL ENERGY FOR 9924 -TH ITER= -78.604923376791 edel = -0.217088D-03 : SOLVER = SUBMAT + RMM3 KI= 30.053563817557 HA= 264.089814383926 XC= -23.853901542223 LO= -554.248508960162 NL= 17.374728572211 EW= 187.979380351899 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9925 264 1 18 ---- TOTAL ENERGY FOR 9925 -TH ITER= -78.604807984265 edel = 0.115393D-03 : SOLVER = SUBMAT + RMM3 KI= 30.054553756799 HA= 264.223682708413 XC= -23.854412841442 LO= -554.382360983999 NL= 17.374349024065 EW= 187.979380351899 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9926 264 1 19 ---- TOTAL ENERGY FOR 9926 -TH ITER= -78.604899518963 edel = -0.915347D-04 : SOLVER = SUBMAT + RMM3 KI= 30.052437904994 HA= 264.165971569191 XC= -23.853484716536 LO= -554.323107898645 NL= 17.373903270133 EW= 187.979380351899 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9927 264 1 20 ---- TOTAL ENERGY FOR 9927 -TH ITER= -78.604971998133 edel = -0.724792D-04 : SOLVER = SUBMAT + RMM3 KI= 30.049287232676 HA= 264.036661425002 XC= -23.852175057485 LO= -554.191095688465 NL= 17.372969738240 EW= 187.979380351899 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9928 264 1 21 ---- TOTAL ENERGY FOR 9928 -TH ITER= -78.604980134235 edel = -0.813610D-05 : SOLVER = SUBMAT + RMM3 KI= 30.048728825826 HA= 263.995480666622 XC= -23.851946718225 LO= -554.149492739096 NL= 17.372869478739 EW= 187.979380351899 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 9928) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 23.53 8 1 2 11 betar_dot_Psi 0.03000 17.65 10 2 3 8 m_XC_cal_potential 0.02800 16.47 2 3 4 13 m_ES_WF_in_Rspace(1) 0.02700 15.88 36 4 5 16 evolve_WFs_in_subspace 0.01300 7.65 2 5 6 22 m_CD_softpart 0.00800 4.71 1 6 7 12 energy_eigen_values 0.00600 3.53 2 7 8 10 modified_gram_schmidt 0.00100 0.59 2 8 9 23 m_CD_hardpart 0.00100 0.59 1 9 10 24 m_CD_convergence_check 0.00100 0.59 1 10 Total cputime of ( 9928 )-th iteration 0.17000 / 2154.059 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9929 264 1 22 ---- TOTAL ENERGY FOR 9929 -TH ITER= -78.604980493182 edel = -0.358947D-06 : SOLVER = SUBMAT + RMM3 KI= 30.048212412743 HA= 263.962054413719 XC= -23.851698621363 LO= -554.115726264692 NL= 17.372797214512 EW= 187.979380351899 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 9929) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.16 8 1 2 11 betar_dot_Psi 0.03100 19.50 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 16.98 36 3 4 8 m_XC_cal_potential 0.02300 14.47 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.18 2 5 6 22 m_CD_softpart 0.00700 4.40 1 6 7 12 energy_eigen_values 0.00500 3.14 2 7 8 25 m_CD_mix_pulay 0.00200 1.26 1 8 9 10 modified_gram_schmidt 0.00100 0.63 2 9 Total cputime of ( 9929 )-th iteration 0.15900 / 2154.217 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9930 264 1 23 ---- TOTAL ENERGY FOR 9930 -TH ITER= -78.604981085561 edel = -0.592379D-06 : SOLVER = SUBMAT + RMM3 KI= 30.048259833172 HA= 263.963733128759 XC= -23.851728244322 LO= -554.117461301752 NL= 17.372835146683 EW= 187.979380351899 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9931 264 1 24 ---- TOTAL ENERGY FOR 9931 -TH ITER= -78.604981744114 edel = -0.658553D-06 : SOLVER = SUBMAT + RMM3 KI= 30.048338897151 HA= 263.968845490410 XC= -23.851766005684 LO= -554.122644360438 NL= 17.372863882547 EW= 187.979380351899 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9932 264 1 25 ---- TOTAL ENERGY FOR 9932 -TH ITER= -78.604982207235 edel = -0.463121D-06 : SOLVER = SUBMAT + RMM3 KI= 30.048507424678 HA= 263.976671120021 XC= -23.851830695405 LO= -554.130670905048 NL= 17.372960496620 EW= 187.979380351899 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9933 264 1 26 ---- TOTAL ENERGY FOR 9933 -TH ITER= -78.604982331730 edel = -0.124495D-06 : SOLVER = SUBMAT + RMM3 KI= 30.048683548808 HA= 263.986545495128 XC= -23.851898730103 LO= -554.140717159483 NL= 17.373024162021 EW= 187.979380351899 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9934 264 1 27 ---- TOTAL ENERGY FOR 9934 -TH ITER= -78.604982396637 edel = -0.649072D-07 : SOLVER = SUBMAT + RMM3 KI= 30.048580166410 HA= 263.982886947793 XC= -23.851859393157 LO= -554.136923216594 NL= 17.372952747012 EW= 187.979380351899 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9935 264 1 28 ---- TOTAL ENERGY FOR 9935 -TH ITER= -78.604982416569 edel = -0.199320D-07 : SOLVER = SUBMAT + RMM3 KI= 30.048562913294 HA= 263.982515853210 XC= -23.851852126484 LO= -554.136532643388 NL= 17.372943234900 EW= 187.979380351899 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9936 264 1 29 ---- TOTAL ENERGY FOR 9936 -TH ITER= -78.604982442270 edel = -0.257011D-07 : SOLVER = SUBMAT + RMM3 KI= 30.048572246816 HA= 263.982876736737 XC= -23.851855658419 LO= -554.136914191495 NL= 17.372958072191 EW= 187.979380351899 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9937 264 1 30 ---- TOTAL ENERGY FOR 9937 -TH ITER= -78.604982446511 edel = -0.424140D-08 : SOLVER = SUBMAT + RMM3 KI= 30.048558890656 HA= 263.982328134442 XC= -23.851850602995 LO= -554.136353121057 NL= 17.372953900544 EW= 187.979380351899 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9938 264 1 31 ---- TOTAL ENERGY FOR 9938 -TH ITER= -78.604982448256 edel = -0.174437D-08 : SOLVER = SUBMAT + RMM3 KI= 30.048562886230 HA= 263.982530188966 XC= -23.851852153671 LO= -554.136556979463 NL= 17.372953257783 EW= 187.979380351899 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1744D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 9938 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.317317 5.388670 12.034359 -0.000114 0.000000 0.000985 0.000992 !forc 2 11 9.907386 1.796223 32.830367 0.000114 0.000000 -0.000985 0.000992 !forc 3 2 8.433456 5.388670 10.614694 0.000112 0.000000 0.000960 0.000966 !forc 4 12 5.791247 1.796223 34.250032 -0.000112 0.000000 -0.000960 0.000966 !forc 5 3 3.823373 1.796223 9.292153 -0.000029 0.000000 0.000904 0.000904 !forc 6 13 10.401330 5.388670 35.572572 0.000029 0.000000 -0.000904 0.000904 !forc 7 4 10.505203 1.796223 9.119585 -0.000034 0.000000 0.000845 0.000846 !forc 8 14 3.719500 5.388670 35.745140 0.000034 0.000000 -0.000845 0.000846 !forc 9 5 0.063982 1.796223 6.852102 -0.000025 0.000000 0.000501 0.000502 !forc 10 15 -0.123979 5.388670 38.029946 0.000025 0.000000 -0.000501 0.000502 STRESS TENSOR KI 0.0043126055 0.0000000000 0.0000094357 0.0000000000 0.0043411442 0.0000000000 0.0000094357 0.0000000000 0.0043926382 STRESS TENSOR G1 -0.0004284745 -0.0000000000 -0.0000045811 -0.0000000000 -0.0004267923 0.0000000000 -0.0000045811 0.0000000000 -0.0004387878 STRESS TENSOR G2 0.0003036526 0.0000000000 0.0000030368 0.0000000000 0.0003035755 -0.0000000000 0.0000030368 -0.0000000000 0.0003098694 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014615013 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014615013 0.0000000000 0.0000000000 0.0000000000 -0.0014615013 STRESS TENSOR XC -0.0015863232 -0.0000000000 -0.0000015443 -0.0000000000 -0.0015847181 0.0000000000 -0.0000015443 0.0000000000 -0.0015904197 STRESS TENSOR LO -0.1157514520 0.0000000000 0.0009951798 0.0000000000 -0.1177663335 0.0000000000 0.0009951798 0.0000000000 0.1112774221 STRESS TENSOR HA 0.0557517291 -0.0000000000 -0.0003126820 -0.0000000000 0.0565928720 -0.0000000000 -0.0003126820 -0.0000000000 -0.0550369506 STRESS TENSOR NL 0.0052891935 -0.0000000000 -0.0000535650 -0.0000000000 0.0052941008 0.0000000000 -0.0000535650 0.0000000000 0.0052570904 STRESS TENSOR EW 0.0519784317 -0.0000000000 -0.0006370639 -0.0000000000 0.0531297600 -0.0000000000 -0.0006370639 -0.0000000000 -0.0643000521 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000058153 -0.0000000000 -0.0000002396 -0.0000000000 0.0000068254 -0.0000000000 -0.0000002396 -0.0000000000 -0.0000002717 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000058153 -0.0000000000 -0.0000002396 -0.0000000000 0.0000068254 -0.0000000000 -0.0000002396 -0.0000000000 -0.0000002717 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.31731674 5.38867021 12.03435852 0.3033603 0.7500000 0.2682501 !ion 2 8.43345557 5.38867021 10.61469351 0.5913781 0.7500000 0.2367302 !ion 3 3.82337278 1.79622340 9.29215322 0.2685251 0.2500000 0.2071386 !ion 4 10.50520296 1.79622340 9.11958542 0.7362710 0.2500000 0.2034742 !ion 5 0.06398173 1.79622340 6.85210151 0.0051203 0.2500000 0.1526711 !ion 6 7.01072546 1.79622340 6.17614835 0.4913644 0.2500000 0.1377981 !ion 7 -0.00065757 5.38867021 4.19857857 0.0003469 0.7500000 0.0935471 !ion 8 7.15661781 5.38867021 3.59647925 0.5013362 0.7500000 0.0803253 !ion 9 3.38316280 5.38867021 1.29794985 0.2369601 0.7500000 0.0290106 !ion 10 10.91416891 5.38867021 1.28468039 0.7641675 0.7500000 0.0289184 !ion 11 9.90738625 1.79622340 32.83036704 0.6966397 0.2500000 0.7317499 !ion 12 5.79124742 1.79622340 34.25003205 0.4086219 0.2500000 0.7632698 !ion 13 10.40133021 5.38867021 35.57257234 0.7314749 0.7500000 0.7928614 !ion 14 3.71950003 5.38867021 35.74514014 0.2637290 0.7500000 0.7965258 !ion 15 -0.12397866 5.38867021 38.02994557 -0.0051203 0.7500000 0.8473289 !ion 16 7.21397753 5.38867021 38.68857721 0.5086356 0.7500000 0.8622019 !ion 17 -0.05933936 1.79622340 40.68346850 -0.0003469 0.2500000 0.9064529 !ion 18 7.06808518 1.79622340 41.26824631 0.4986638 0.2500000 0.9196747 !ion 19 10.84154019 1.79622340 43.56677571 0.7630399 0.2500000 0.9709894 !ion 20 3.31053408 1.79622340 43.58004517 0.2358325 0.2500000 0.9710816 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.06140542 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.010956 0.022114 0.029135 0.076430 0.087815 0.104203 ik = 2 0.035007 0.048121 0.054731 0.104532 0.105890 0.136849 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.04100 8 2 3 11 betar_dot_Psi 0.03000 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02600 36 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01300 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00600 2 8 9 10 modified_gram_schmidt 0.00200 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 30 m_CD_wd_chgq 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303360 0.750000 0.268250 4.3173 5.3887 12.0344 1 1 1 !** 2 0.591378 0.750000 0.236730 8.4335 5.3887 10.6147 1 1 1 !** 3 0.268525 0.250000 0.207139 3.8234 1.7962 9.2922 1 1 1 !** 4 0.736271 0.250000 0.203474 10.5052 1.7962 9.1196 1 1 1 !** 5 0.005120 0.250000 0.152671 0.0640 1.7962 6.8521 1 1 1 !** 6 0.491364 0.250000 0.137798 7.0107 1.7962 6.1761 1 1 1 !** 7 0.000347 0.750000 0.093547 -0.0007 5.3887 4.1986 1 1 1 !** 8 0.501336 0.750000 0.080325 7.1566 5.3887 3.5965 1 1 1 !** 9 0.236960 0.750000 0.029011 3.3832 5.3887 1.2979 1 1 1 !** 10 0.764168 0.750000 0.028918 10.9142 5.3887 1.2847 1 1 1 !** 11 0.696640 0.250000 0.731750 9.9074 1.7962 32.8304 1 1 1 !** 12 0.408622 0.250000 0.763270 5.7912 1.7962 34.2500 1 1 1 !** 13 0.731475 0.750000 0.792861 10.4013 5.3887 35.5726 1 1 1 !** 14 0.263729 0.750000 0.796526 3.7195 5.3887 35.7451 1 1 1 !** 15 -0.005120 0.750000 0.847329 -0.1240 5.3887 38.0299 1 1 1 !** 16 0.508636 0.750000 0.862202 7.2140 5.3887 38.6886 1 1 1 !** 17 -0.000347 0.250000 0.906453 -0.0593 1.7962 40.6835 1 1 1 !** 18 0.498664 0.250000 0.919675 7.0681 1.7962 41.2682 1 1 1 !** 19 0.763040 0.250000 0.970989 10.8415 1.7962 43.5668 1 1 1 !** 20 0.235832 0.250000 0.971082 3.3105 1.7962 43.5800 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2846999221 -0.0000000000 -0.0173215128 b_vector -0.0000000000 7.1848936098 -0.0000000000 c_vector -0.0599969326 0.0000000000 44.8820470734 -- stress tensor obtained from iteration_unit_cell 264 -- -0.0000058153 -0.0000000000 -0.0000002396 -0.0000000000 0.0000068254 -0.0000000000 -0.0000002396 -0.0000000000 -0.0000002717 -- current cps and pos -- 4.3173167399 5.3886702074 12.0343585229 0.3033603048 0.7500000000 0.2682500903 8.4334555715 5.3886702074 10.6146935085 0.5913780972 0.7500000000 0.2367302243 3.8233727771 1.7962234025 9.2921532204 0.2685250988 0.2500000000 0.2071386019 10.5052029587 1.7962234025 9.1195854202 0.7362710343 0.2500000000 0.2034742028 0.0639817305 1.7962234025 6.8521015062 0.0051202704 0.2500000000 0.1526710710 7.0107254584 1.7962234025 6.1761483541 0.4913643939 0.2500000000 0.1377980714 -0.0006575723 5.3886702074 4.1985785716 0.0003468722 0.7500000000 0.0935470829 7.1566178091 5.3886702074 3.5964792473 0.5013361932 0.7500000000 0.0803252834 3.3831627964 5.3886702074 1.2979498466 0.2369600594 0.7500000000 0.0290105830 10.9141689133 5.3886702074 1.2846803886 0.7641675351 0.7500000000 0.0289183986 9.9073862497 1.7962234025 32.8303670377 0.6966396952 0.2500000000 0.7317499097 5.7912474181 1.7962234025 34.2500320522 0.4086219028 0.2500000000 0.7632697757 10.4013302124 5.3886702074 35.5725723402 0.7314749012 0.7500000000 0.7928613981 3.7195000309 5.3886702074 35.7451401404 0.2637289657 0.7500000000 0.7965257972 -0.1239786631 5.3886702074 38.0299455672 -0.0051202704 0.7500000000 0.8473289290 7.2139775312 5.3886702074 38.6885772066 0.5086356061 0.7500000000 0.8622019286 -0.0593393603 1.7962234025 40.6834685018 -0.0003468722 0.2500000000 0.9064529171 7.0680851804 1.7962234025 41.2682463133 0.4986638068 0.2500000000 0.9196747166 10.8415401931 1.7962234025 43.5667757141 0.7630399406 0.2500000000 0.9709894170 3.3105340762 1.7962234025 43.5800451721 0.2358324649 0.2500000000 0.9710816014 -- max. stress : 0.0000068254 -- -- force acting on the unit cell -- a_vector -0.0000830657 -0.0000000000 -0.0000034176 b_vector 0.0000000000 0.0000490397 0.0000000000 c_vector -0.0000104039 0.0000000000 -0.0000121794 !** WARNING dx dot dg is negative for history 4 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0011923252 0.0000000000 -0.0000217497 b_vector 0.0000000000 0.0007115127 0.0000000000 c_vector -0.0000679886 0.0000000000 -0.0038631591 max: 0.0038631591 -- new lattice -- a_vector 14.2835075969 -0.0000000000 -0.0173432625 b_vector -0.0000000000 7.1856051225 -0.0000000000 c_vector -0.0600649212 0.0000000000 44.8781839144 -- new cps and pos -- 4.3169367977 5.3892038419 12.0333156322 0.3033603048 0.7500000000 0.2682500903 8.4327343615 5.3892038419 10.6137661197 0.5913780972 0.7500000000 0.2367302243 3.8230385248 1.7964012806 9.2913471707 0.2685250988 0.2500000000 0.2071386019 10.5043112502 1.7964012806 9.1187833533 0.7362710343 0.2500000000 0.2034742028 0.0639652456 1.7964012806 6.8515116022 0.0051202704 0.2500000000 0.1526710710 7.0101302235 1.7964012806 6.1756053312 0.4913643939 0.2500000000 0.1377980714 -0.0006643460 5.3892038419 4.1982171768 0.0003468722 0.7500000000 0.0935470829 7.1560145921 5.3892038419 3.5961580341 0.5013361932 0.7500000000 0.0803252834 3.3828782905 5.3892038419 1.2978326203 0.2369600594 0.7500000000 0.0290105830 10.9132558110 5.3892038419 1.2845520518 0.7641675351 0.7500000000 0.0289183986 9.9065058779 1.7964012806 32.8275250197 0.6966396952 0.2500000000 0.7317499097 5.7907083142 1.7964012806 34.2470745322 0.4086219028 0.2500000000 0.7632697757 10.4004041509 5.3892038419 35.5694934812 0.7314749012 0.7500000000 0.7928613981 3.7191314255 5.3892038419 35.7420572986 0.2637289657 0.7500000000 0.7965257972 -0.1240301668 5.3892038419 38.0266723122 -0.0051202704 0.7500000000 0.8473289290 7.2133124521 5.3892038419 38.6852353207 0.5086356061 0.7500000000 0.8622019286 -0.0594005752 1.7964012806 40.6799667375 -0.0003468722 0.2500000000 0.9064529171 7.0674280835 1.7964012806 41.2646826178 0.4986638068 0.2500000000 0.9196747166 10.8405643851 1.7964012806 43.5630080316 0.7630399406 0.2500000000 0.9709894170 3.3101868647 1.7964012806 43.5762886001 0.2358324649 0.2500000000 0.9710816014 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4399 0.0000 0.0002 14.2835 -0.0000 -0.0601 0.0000 0.8744 0.0000 -0.0000 7.1856 0.0000 0.0006 -0.0000 0.1400 -0.0173 -0.0000 44.8782 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.28352 a2= 7.18561 a3= 44.87822 a.u. a = 90.00000 b = 90.14625 g = 90.00000 deg. axis angle 19.55606 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4399 0.0000 0.0002 14.2835 -0.0000 -0.0601 0.0000 0.8744 0.0000 -0.0000 7.1856 0.0000 0.0006 -0.0000 0.1400 -0.0173 -0.0000 44.8782 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.316936798 5.389203842 12.033315632 0.000000000 2 8.432734361 5.389203842 10.613766120 0.000000000 3 3.823038525 1.796401281 9.291347171 0.000000000 4 10.504311250 1.796401281 9.118783353 0.000000000 5 0.063965246 1.796401281 6.851511602 0.000000000 6 7.010130223 1.796401281 6.175605331 0.000000000 7 -0.000664346 5.389203842 4.198217177 0.000000000 8 7.156014592 5.389203842 3.596158034 0.000000000 9 3.382878291 5.389203842 1.297832620 0.000000000 10 10.913255811 5.389203842 1.284552052 0.000000000 11 9.906505878 1.796401281 32.827525020 0.000000000 12 5.790708314 1.796401281 34.247074532 0.000000000 13 10.400404151 5.389203842 35.569493481 0.000000000 14 3.719131425 5.389203842 35.742057299 0.000000000 15 -0.124030167 5.389203842 38.026672312 0.000000000 16 7.213312452 5.389203842 38.685235321 0.000000000 17 -0.059400575 1.796401281 40.679966738 0.000000000 18 7.067428084 1.796401281 41.264682618 0.000000000 19 10.840564385 1.796401281 43.563008032 0.000000000 20 3.310186865 1.796401281 43.576288600 0.000000000 === Symmetrized internal coordinates === 1 0.303360305 0.750000000 0.268250090 2 0.591378097 0.750000000 0.236730224 3 0.268525099 0.250000000 0.207138602 4 0.736271034 0.250000000 0.203474203 5 0.005120270 0.250000000 0.152671071 6 0.491364394 0.250000000 0.137798071 7 0.000346872 0.750000000 0.093547083 8 0.501336193 0.750000000 0.080325283 9 0.236960059 0.750000000 0.029010583 10 0.764167535 0.750000000 0.028918399 11 0.696639695 0.250000000 0.731749910 12 0.408621903 0.250000000 0.763269776 13 0.731474901 0.750000000 0.792861398 14 0.263728966 0.750000000 0.796525797 15 -0.005120270 0.750000000 0.847328929 16 0.508635606 0.750000000 0.862201929 17 -0.000346872 0.250000000 0.906452917 18 0.498663807 0.250000000 0.919674717 19 0.763039941 0.250000000 0.970989417 20 0.235832465 0.250000000 0.971081601 === Lattice parameters === a ,b ,c = 14.28351813 7.18560512 44.87822411 Bohr alpha,beta,gamma = 90.00000000 90.14625399 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 3.5928 0.0000 1.0000 0.0000 0.5000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 3.5928 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 58 KNXP,KNYP,KNZP = 19 10 58 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 58 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 4991 39801 39801 !pwBS kgp_reduced = 39801 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 39801 !kgp = 39801 !kgp_reduced = 39801 !|| ista_kngp, iend_kngp = 1, 1991, mp_kngp = 1991, kngp = 39801 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 773 n_rGpv = 19 10 58 mmdim = 38 20 116 !pwBS: g_list size = 38 20 116 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 234472576 217892096 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 236341440 236341568 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1099 -0.3279 0.0699 -0.2500 -0.3750 0.5000 0.5000 2 -0.1099 -0.1093 0.0699 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5001 5001 6187 !# JJT(=sum(iba)) = 9942 MEAN GRV = 3.99900916 !# pwbs kg_gamma = 0 ! iba( 1) = 4941, nbase( 4941, 1) = 6187 ! iba( 2) = 5001, nbase( 5001, 2) = 5663 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 1991, mp_kgpm = 1991, kgpm = 39801 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4941 <> !|| ik = 2 iba( 2) = 5001 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002072893513 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2072893513D-02 alf = 2.166667 aamin = 13.000000 ! kg = 39801 newldg = 13247 Ewald sum = 0.187949628078D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 14 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.84200 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 15 m_ES_Vnonlocal_W 0.04100 8 3 4 11 betar_dot_Psi 0.03400 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03100 42 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 16 evolve_WFs_in_subspace 0.01300 2 8 9 4 m_PP_local_part 0.01300 1 9 10 12 energy_eigen_values 0.01200 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00600 4 12 13 25 m_CD_mix_pulay 0.00100 1 13 14 30 m_CD_wd_chgq 0.00100 1 14 <> ---- iteration(total, unitcell, ionic, elelctronic) = 9939 265 1 1 ---- TOTAL ENERGY FOR 9939 -TH ITER= -49.750799782179 edel = 0.288542D+02 : SOLVER = SUBMAT + PKOSUGI KI= 50.891963012824 HA= 203.527128363616 XC= -21.958652495507 LO= -487.732706666370 NL= 17.571839925451 EW= 187.949628077807 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 813, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 9939) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06200 24.22 6 1 2 17 decide_correction_vector 0.05500 21.48 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 16.80 54 3 4 20 prepare_Hloc_phi 0.03900 15.23 6 4 5 15 m_ES_Vnonlocal_W 0.03600 14.06 8 5 6 8 m_XC_cal_potential 0.02400 9.38 2 6 7 11 betar_dot_Psi 0.02200 8.59 10 7 8 16 evolve_WFs_in_subspace 0.01400 5.47 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.69 6 9 10 22 m_CD_softpart 0.00700 2.73 1 10 Total cputime of ( 9939 )-th iteration 0.25600 / 2156.970 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9940 265 1 2 ---- TOTAL ENERGY FOR 9940 -TH ITER= -76.116800529768 edel = -0.263660D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.754758349408 HA= 280.061329154031 XC= -24.258566034614 LO= -573.499489099486 NL= 20.875541613597 EW= 187.949628077807 PC= 0.000000000000 EN= -0.000002590511 PHYSICALLY CORRECT ENERGY = -76.116799234512 ### Warning(4202): Number of <> = 48, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9941 265 1 3 ---- TOTAL ENERGY FOR 9941 -TH ITER= -77.711595035401 edel = -0.159479D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.675102851124 HA= 281.468944305286 XC= -24.388437935996 LO= -574.067176812196 NL= 19.650344478573 EW= 187.949628077807 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9942 265 1 4 ---- TOTAL ENERGY FOR 9942 -TH ITER= -78.178845428837 edel = -0.467250D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.217145374778 HA= 278.166574562011 XC= -24.278034991589 LO= -570.138716079166 NL= 18.904557627323 EW= 187.949628077807 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9943 265 1 5 ---- TOTAL ENERGY FOR 9943 -TH ITER= -78.444170581018 edel = -0.265325D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.328645427619 HA= 273.623015203537 XC= -23.960674165155 LO= -564.030462362949 NL= 17.645677238123 EW= 187.949628077807 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 9943) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.07200 25.35 6 1 2 17 decide_correction_vector 0.05800 20.42 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 15.49 54 3 4 20 prepare_Hloc_phi 0.04000 14.08 6 4 5 15 m_ES_Vnonlocal_W 0.03400 11.97 8 5 6 8 m_XC_cal_potential 0.03200 11.27 2 6 7 11 betar_dot_Psi 0.02100 7.39 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.28 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01500 5.28 6 9 10 22 m_CD_softpart 0.01200 4.23 1 10 Total cputime of ( 9943 )-th iteration 0.28400 / 2158.024 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9944 265 1 6 ---- TOTAL ENERGY FOR 9944 -TH ITER= -78.471037294729 edel = -0.268667D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.335805859802 HA= 273.055916215114 XC= -23.960756586553 LO= -563.459175527926 NL= 17.607544667027 EW= 187.949628077807 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 9944) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.57 6 1 2 17 decide_correction_vector 0.05700 22.18 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.34 54 3 4 20 prepare_Hloc_phi 0.04000 15.56 6 4 5 15 m_ES_Vnonlocal_W 0.03500 13.62 8 5 6 11 betar_dot_Psi 0.02600 10.12 10 6 7 8 m_XC_cal_potential 0.02400 9.34 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.84 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.67 6 9 10 22 m_CD_softpart 0.00700 2.72 1 10 Total cputime of ( 9944 )-th iteration 0.25700 / 2158.281 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9945 265 1 7 ---- TOTAL ENERGY FOR 9945 -TH ITER= -78.518111593383 edel = -0.470743D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.304159734598 HA= 271.339217931538 XC= -23.950226770856 LO= -561.639008457056 NL= 17.478117890586 EW= 187.949628077807 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9946 265 1 8 ---- TOTAL ENERGY FOR 9946 -TH ITER= -78.533908754628 edel = -0.157972D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.265187799883 HA= 270.662443861512 XC= -23.935844938567 LO= -560.918565516396 NL= 17.443241961133 EW= 187.949628077807 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 28, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9947 265 1 9 ---- TOTAL ENERGY FOR 9947 -TH ITER= -78.573907505874 edel = -0.399988D-01 : SOLVER = SUBMAT + RMM3 KI= 30.194711391582 HA= 268.297878228713 XC= -23.908438722245 LO= -558.539864654718 NL= 17.432178172987 EW= 187.949628077807 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 757, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 9947) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03200 20.25 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02800 17.72 36 2 3 8 m_XC_cal_potential 0.02400 15.19 2 3 4 11 betar_dot_Psi 0.02200 13.92 10 4 5 16 evolve_WFs_in_subspace 0.01600 10.13 2 5 6 10 modified_gram_schmidt 0.01300 8.23 2 6 7 22 m_CD_softpart 0.00700 4.43 1 7 8 12 energy_eigen_values 0.00500 3.16 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 9947 )-th iteration 0.15800 / 2158.954 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9948 265 1 10 ---- TOTAL ENERGY FOR 9948 -TH ITER= -78.586309349958 edel = -0.124018D-01 : SOLVER = SUBMAT + RMM3 KI= 30.153634093256 HA= 267.088773857807 XC= -23.893481515043 LO= -557.300235959941 NL= 17.415372096155 EW= 187.949628077807 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 27, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9949 265 1 11 ---- TOTAL ENERGY FOR 9949 -TH ITER= -78.588309762458 edel = -0.200041D-02 : SOLVER = SUBMAT + RMM3 KI= 30.160940618697 HA= 267.197655965459 XC= -23.895812226595 LO= -557.420358164904 NL= 17.419635967078 EW= 187.949628077807 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2604, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9950 265 1 12 ---- TOTAL ENERGY FOR 9950 -TH ITER= -78.595715327278 edel = -0.740556D-02 : SOLVER = SUBMAT + RMM3 KI= 30.131404898165 HA= 265.948498082102 XC= -23.884197762574 LO= -556.146921846377 NL= 17.405873223598 EW= 187.949628077807 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3903, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9951 265 1 13 ---- TOTAL ENERGY FOR 9951 -TH ITER= -78.603370763532 edel = -0.765544D-02 : SOLVER = SUBMAT + RMM3 KI= 30.088805943242 HA= 264.448130881767 XC= -23.867403947814 LO= -554.613585643320 NL= 17.391053924786 EW= 187.949628077807 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3970, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9952 265 1 14 ---- TOTAL ENERGY FOR 9952 -TH ITER= -78.603715867566 edel = -0.345104D-03 : SOLVER = SUBMAT + RMM3 KI= 30.070238781361 HA= 263.568117016422 XC= -23.858894518561 LO= -553.720341518005 NL= 17.387536293410 EW= 187.949628077807 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2832, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9953 265 1 15 ---- TOTAL ENERGY FOR 9953 -TH ITER= -78.604465922478 edel = -0.750055D-03 : SOLVER = SUBMAT + RMM3 KI= 30.055482980303 HA= 263.692255108279 XC= -23.853758252952 LO= -553.825525575850 NL= 17.377451739936 EW= 187.949628077807 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1897, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9954 265 1 16 ---- TOTAL ENERGY FOR 9954 -TH ITER= -78.604739186697 edel = -0.273264D-03 : SOLVER = SUBMAT + RMM3 KI= 30.052636317390 HA= 263.932591524608 XC= -23.852963241165 LO= -554.062627751179 NL= 17.375995885842 EW= 187.949628077807 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9955 265 1 17 ---- TOTAL ENERGY FOR 9955 -TH ITER= -78.604852890127 edel = -0.113703D-03 : SOLVER = SUBMAT + RMM3 KI= 30.055960648848 HA= 264.150082912837 XC= -23.854976296707 LO= -554.280830826728 NL= 17.375282593817 EW= 187.949628077807 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9956 265 1 18 ---- TOTAL ENERGY FOR 9956 -TH ITER= -78.604837161745 edel = 0.157284D-04 : SOLVER = SUBMAT + RMM3 KI= 30.054703847329 HA= 264.157784900108 XC= -23.854407646699 LO= -554.286865002720 NL= 17.374318662430 EW= 187.949628077807 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9957 265 1 19 ---- TOTAL ENERGY FOR 9957 -TH ITER= -78.604953727368 edel = -0.116566D-03 : SOLVER = SUBMAT + RMM3 KI= 30.050911066863 HA= 264.043994469747 XC= -23.852854832520 LO= -554.169932055361 NL= 17.373299546095 EW= 187.949628077807 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9958 265 1 20 ---- TOTAL ENERGY FOR 9958 -TH ITER= -78.604971437093 edel = -0.177097D-04 : SOLVER = SUBMAT + RMM3 KI= 30.049013011615 HA= 263.965950973445 XC= -23.852078214879 LO= -554.090144216239 NL= 17.372658931157 EW= 187.949628077807 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9959 265 1 21 ---- TOTAL ENERGY FOR 9959 -TH ITER= -78.604973783544 edel = -0.234645D-05 : SOLVER = SUBMAT + RMM3 KI= 30.049151953026 HA= 263.944654274787 XC= -23.852109226875 LO= -554.069403696193 NL= 17.373104833904 EW= 187.949628077807 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9960 265 1 22 ---- TOTAL ENERGY FOR 9960 -TH ITER= -78.604973907634 edel = -0.124090D-06 : SOLVER = SUBMAT + RMM3 KI= 30.048869664824 HA= 263.935173986616 XC= -23.851983410736 LO= -554.059641183364 NL= 17.372978957220 EW= 187.949628077807 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9961 265 1 23 ---- TOTAL ENERGY FOR 9961 -TH ITER= -78.604974946474 edel = -0.103884D-05 : SOLVER = SUBMAT + RMM3 KI= 30.049147982583 HA= 263.943340206504 XC= -23.852101144922 LO= -554.068125697631 NL= 17.373135629184 EW= 187.949628077807 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9962 265 1 24 ---- TOTAL ENERGY FOR 9962 -TH ITER= -78.604975454609 edel = -0.508134D-06 : SOLVER = SUBMAT + RMM3 KI= 30.049328496705 HA= 263.947701222226 XC= -23.852170961217 LO= -554.072688519981 NL= 17.373226229851 EW= 187.949628077807 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9963 265 1 25 ---- TOTAL ENERGY FOR 9963 -TH ITER= -78.604975625773 edel = -0.171164D-06 : SOLVER = SUBMAT + RMM3 KI= 30.049344191510 HA= 263.950739834836 XC= -23.852175760045 LO= -554.075723933313 NL= 17.373211963432 EW= 187.949628077807 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9964 265 1 26 ---- TOTAL ENERGY FOR 9964 -TH ITER= -78.604975702127 edel = -0.763540D-07 : SOLVER = SUBMAT + RMM3 KI= 30.049370484343 HA= 263.955132497554 XC= -23.852184673825 LO= -554.080127536301 NL= 17.373205448294 EW= 187.949628077807 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9965 265 1 27 ---- TOTAL ENERGY FOR 9965 -TH ITER= -78.604975749115 edel = -0.469880D-07 : SOLVER = SUBMAT + RMM3 KI= 30.049393485212 HA= 263.955088635567 XC= -23.852193920534 LO= -554.080112175857 NL= 17.373220148689 EW= 187.949628077807 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9966 265 1 28 ---- TOTAL ENERGY FOR 9966 -TH ITER= -78.604975766469 edel = -0.173533D-07 : SOLVER = SUBMAT + RMM3 KI= 30.049357478464 HA= 263.953917763695 XC= -23.852178959713 LO= -554.078898030810 NL= 17.373197904090 EW= 187.949628077807 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9967 265 1 29 ---- TOTAL ENERGY FOR 9967 -TH ITER= -78.604975778232 edel = -0.117632D-07 : SOLVER = SUBMAT + RMM3 KI= 30.049339815172 HA= 263.953582391634 XC= -23.852172222867 LO= -554.078545136988 NL= 17.373191297010 EW= 187.949628077807 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9968 265 1 30 ---- TOTAL ENERGY FOR 9968 -TH ITER= -78.604975781048 edel = -0.281619D-08 : SOLVER = SUBMAT + RMM3 KI= 30.049328879595 HA= 263.953350342587 XC= -23.852167701170 LO= -554.078306477263 NL= 17.373191097396 EW= 187.949628077807 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9969 265 1 31 ---- TOTAL ENERGY FOR 9969 -TH ITER= -78.604975784346 edel = -0.329783D-08 : SOLVER = SUBMAT + RMM3 KI= 30.049330057322 HA= 263.952952258912 XC= -23.852167931576 LO= -554.077912424049 NL= 17.373194177237 EW= 187.949628077807 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9970 265 1 32 ---- TOTAL ENERGY FOR 9970 -TH ITER= -78.604975785903 edel = -0.155707D-08 : SOLVER = SUBMAT + RMM3 KI= 30.049335404774 HA= 263.953273683213 XC= -23.852170249169 LO= -554.078241071429 NL= 17.373198368901 EW= 187.949628077807 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1557D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 9970 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.316937 5.389204 12.033316 -0.000139 0.000000 0.000990 0.000999 !forc 2 11 9.906506 1.796401 32.827525 0.000139 0.000000 -0.000990 0.000999 !forc 3 2 8.432734 5.389204 10.613766 0.000148 0.000000 0.000958 0.000970 !forc 4 12 5.790708 1.796401 34.247075 -0.000148 0.000000 -0.000958 0.000970 !forc 5 3 3.823039 1.796401 9.291347 -0.000039 0.000000 0.000942 0.000943 !forc 6 13 10.400404 5.389204 35.569493 0.000039 0.000000 -0.000942 0.000943 !forc 7 4 10.504311 1.796401 9.118783 -0.000047 0.000000 0.000874 0.000875 !forc 8 14 3.719131 5.389204 35.742057 0.000047 0.000000 -0.000874 0.000875 !forc 9 7 -0.000664 5.389204 4.198217 0.000010 0.000000 0.000500 0.000500 !forc 10 17 -0.059401 1.796401 40.679967 -0.000010 0.000000 -0.000500 0.000500 STRESS TENSOR KI 0.0043131642 0.0000000000 0.0000094509 0.0000000000 0.0043412869 0.0000000000 0.0000094509 0.0000000000 0.0043931924 STRESS TENSOR G1 -0.0004284952 -0.0000000000 -0.0000045808 -0.0000000000 -0.0004268188 0.0000000000 -0.0000045808 0.0000000000 -0.0004388250 STRESS TENSOR G2 0.0003036675 0.0000000000 0.0000030366 0.0000000000 0.0003035956 -0.0000000000 0.0000030366 -0.0000000000 0.0003098963 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014616276 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014616276 0.0000000000 -0.0000000000 0.0000000000 -0.0014616276 STRESS TENSOR XC -0.0015864553 -0.0000000000 -0.0000015442 -0.0000000000 -0.0015848508 0.0000000000 -0.0000015442 0.0000000000 -0.0015905564 STRESS TENSOR LO -0.1157490012 -0.0000000000 0.0009954692 -0.0000000000 -0.1177610089 0.0000000000 0.0009954692 0.0000000000 0.1112737751 STRESS TENSOR HA 0.0557497990 0.0000000000 -0.0003128267 0.0000000000 0.0565902930 -0.0000000000 -0.0003128267 -0.0000000000 -0.0550348763 STRESS TENSOR NL 0.0052897892 0.0000000000 -0.0000535543 0.0000000000 0.0052943912 0.0000000000 -0.0000535543 0.0000000000 0.0052575489 STRESS TENSOR EW 0.0519772686 0.0000000000 -0.0006372355 0.0000000000 0.0531264167 -0.0000000000 -0.0006372355 -0.0000000000 -0.0642991266 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000054356 0.0000000000 -0.0000002406 0.0000000000 0.0000065281 0.0000000000 -0.0000002406 0.0000000000 -0.0000000430 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000054356 0.0000000000 -0.0000002406 0.0000000000 0.0000065281 0.0000000000 -0.0000002406 0.0000000000 -0.0000000430 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.31693680 5.38920384 12.03331563 0.3033603 0.7500000 0.2682501 !ion 2 8.43273436 5.38920384 10.61376612 0.5913781 0.7500000 0.2367302 !ion 3 3.82303852 1.79640128 9.29134717 0.2685251 0.2500000 0.2071386 !ion 4 10.50431125 1.79640128 9.11878335 0.7362710 0.2500000 0.2034742 !ion 5 0.06396525 1.79640128 6.85151160 0.0051203 0.2500000 0.1526711 !ion 6 7.01013022 1.79640128 6.17560533 0.4913644 0.2500000 0.1377981 !ion 7 -0.00066435 5.38920384 4.19821718 0.0003469 0.7500000 0.0935471 !ion 8 7.15601459 5.38920384 3.59615803 0.5013362 0.7500000 0.0803253 !ion 9 3.38287829 5.38920384 1.29783262 0.2369601 0.7500000 0.0290106 !ion 10 10.91325581 5.38920384 1.28455205 0.7641675 0.7500000 0.0289184 !ion 11 9.90650588 1.79640128 32.82752502 0.6966397 0.2500000 0.7317499 !ion 12 5.79070831 1.79640128 34.24707453 0.4086219 0.2500000 0.7632698 !ion 13 10.40040415 5.38920384 35.56949348 0.7314749 0.7500000 0.7928614 !ion 14 3.71913143 5.38920384 35.74205730 0.2637290 0.7500000 0.7965258 !ion 15 -0.12403017 5.38920384 38.02667231 -0.0051203 0.7500000 0.8473289 !ion 16 7.21331245 5.38920384 38.68523532 0.5086356 0.7500000 0.8622019 !ion 17 -0.05940058 1.79640128 40.67996674 -0.0003469 0.2500000 0.9064529 !ion 18 7.06742808 1.79640128 41.26468262 0.4986638 0.2500000 0.9196747 !ion 19 10.84056439 1.79640128 43.56300803 0.7630399 0.2500000 0.9709894 !ion 20 3.31018686 1.79640128 43.57628860 0.2358325 0.2500000 0.9710816 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.06134054 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.010973 0.022127 0.029154 0.076450 0.087842 0.104229 ik = 2 0.035025 0.048138 0.054747 0.104536 0.105887 0.136190 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.03300 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 36 3 4 11 betar_dot_Psi 0.02300 10 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01500 2 6 7 10 modified_gram_schmidt 0.01300 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00600 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 28 m_Force_term_Elocal_and_Epc 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303360 0.750000 0.268250 4.3169 5.3892 12.0333 1 1 1 !** 2 0.591378 0.750000 0.236730 8.4327 5.3892 10.6138 1 1 1 !** 3 0.268525 0.250000 0.207139 3.8230 1.7964 9.2913 1 1 1 !** 4 0.736271 0.250000 0.203474 10.5043 1.7964 9.1188 1 1 1 !** 5 0.005120 0.250000 0.152671 0.0640 1.7964 6.8515 1 1 1 !** 6 0.491364 0.250000 0.137798 7.0101 1.7964 6.1756 1 1 1 !** 7 0.000347 0.750000 0.093547 -0.0007 5.3892 4.1982 1 1 1 !** 8 0.501336 0.750000 0.080325 7.1560 5.3892 3.5962 1 1 1 !** 9 0.236960 0.750000 0.029011 3.3829 5.3892 1.2978 1 1 1 !** 10 0.764168 0.750000 0.028918 10.9133 5.3892 1.2846 1 1 1 !** 11 0.696640 0.250000 0.731750 9.9065 1.7964 32.8275 1 1 1 !** 12 0.408622 0.250000 0.763270 5.7907 1.7964 34.2471 1 1 1 !** 13 0.731475 0.750000 0.792861 10.4004 5.3892 35.5695 1 1 1 !** 14 0.263729 0.750000 0.796526 3.7191 5.3892 35.7421 1 1 1 !** 15 -0.005120 0.750000 0.847329 -0.1240 5.3892 38.0267 1 1 1 !** 16 0.508636 0.750000 0.862202 7.2133 5.3892 38.6852 1 1 1 !** 17 -0.000347 0.250000 0.906453 -0.0594 1.7964 40.6800 1 1 1 !** 18 0.498664 0.250000 0.919675 7.0674 1.7964 41.2647 1 1 1 !** 19 0.763040 0.250000 0.970989 10.8406 1.7964 43.5630 1 1 1 !** 20 0.235832 0.250000 0.971082 3.3102 1.7964 43.5763 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2835075969 -0.0000000000 -0.0173432625 b_vector -0.0000000000 7.1856051225 -0.0000000000 c_vector -0.0600649212 0.0000000000 44.8781839144 -- stress tensor obtained from iteration_unit_cell 265 -- -0.0000054356 0.0000000000 -0.0000002406 0.0000000000 0.0000065281 0.0000000000 -0.0000002406 0.0000000000 -0.0000000430 -- current cps and pos -- 4.3169367977 5.3892038419 12.0333156322 0.3033603048 0.7500000000 0.2682500903 8.4327343615 5.3892038419 10.6137661197 0.5913780972 0.7500000000 0.2367302243 3.8230385248 1.7964012806 9.2913471707 0.2685250988 0.2500000000 0.2071386019 10.5043112502 1.7964012806 9.1187833533 0.7362710343 0.2500000000 0.2034742028 0.0639652456 1.7964012806 6.8515116022 0.0051202704 0.2500000000 0.1526710710 7.0101302235 1.7964012806 6.1756053312 0.4913643939 0.2500000000 0.1377980714 -0.0006643460 5.3892038419 4.1982171768 0.0003468722 0.7500000000 0.0935470829 7.1560145921 5.3892038419 3.5961580341 0.5013361932 0.7500000000 0.0803252834 3.3828782905 5.3892038419 1.2978326203 0.2369600594 0.7500000000 0.0290105830 10.9132558110 5.3892038419 1.2845520518 0.7641675351 0.7500000000 0.0289183986 9.9065058779 1.7964012806 32.8275250197 0.6966396952 0.2500000000 0.7317499097 5.7907083142 1.7964012806 34.2470745322 0.4086219028 0.2500000000 0.7632697757 10.4004041509 5.3892038419 35.5694934812 0.7314749012 0.7500000000 0.7928613981 3.7191314255 5.3892038419 35.7420572986 0.2637289657 0.7500000000 0.7965257972 -0.1240301668 5.3892038419 38.0266723122 -0.0051202704 0.7500000000 0.8473289290 7.2133124521 5.3892038419 38.6852353207 0.5086356061 0.7500000000 0.8622019286 -0.0594005752 1.7964012806 40.6799667375 -0.0003468722 0.2500000000 0.9064529171 7.0674280835 1.7964012806 41.2646826178 0.4986638068 0.2500000000 0.9196747166 10.8405643851 1.7964012806 43.5630080316 0.7630399406 0.2500000000 0.9709894170 3.3101868647 1.7964012806 43.5762886001 0.2358324649 0.2500000000 0.9710816014 -- max. stress : 0.0000065281 -- -- force acting on the unit cell -- a_vector -0.0000776346 -0.0000000000 -0.0000034359 b_vector 0.0000000000 0.0000469085 0.0000000000 c_vector -0.0000104712 0.0000000000 -0.0000019161 !** WARNING dx dot dg is negative for history 3 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0010733411 0.0000000000 -0.0000232416 b_vector 0.0000000000 0.0006404040 0.0000000000 c_vector -0.0000721513 0.0000000000 -0.0030135917 max: 0.0030135917 -- new lattice -- a_vector 14.2824342557 -0.0000000000 -0.0173665040 b_vector -0.0000000000 7.1862455264 -0.0000000000 c_vector -0.0601370725 0.0000000000 44.8751703227 -- new cps and pos -- 4.3165918341 5.3896841448 12.0325001854 0.3033603048 0.7500000000 0.2682500903 8.4320825306 5.3896841448 10.6130389669 0.5913780972 0.7500000000 0.2367302243 3.8227353604 1.7965613816 9.2907166986 0.2685250988 0.2500000000 0.2071386019 10.5035062993 1.7965613816 9.1181530531 0.7362710343 0.2500000000 0.2034742028 0.0639487344 1.7965613816 6.8510513949 0.0051202704 0.2500000000 0.1526710710 7.0095928796 1.7965613816 6.1751786440 0.4913643939 0.2500000000 0.1377980714 -0.0006714679 5.3896841448 4.1979352561 0.0003468722 0.7500000000 0.0935470829 7.1554706918 5.3896841448 3.5959043146 0.5013361932 0.7500000000 0.0803252834 3.3826218584 5.3896841448 1.2977396869 0.2369600594 0.7500000000 0.0290105830 10.9124335120 5.3896841448 1.2844471431 0.7641675351 0.7500000000 0.0289183986 9.9057053491 1.7965613816 32.8253036333 0.6966396952 0.2500000000 0.7317499097 5.7902146526 1.7965613816 34.2447648518 0.4086219028 0.2500000000 0.7632697757 10.3995618228 5.3896841448 35.5670871200 0.7314749012 0.7500000000 0.7928613981 3.7187908840 5.3896841448 35.7396507656 0.2637289657 0.7500000000 0.7965257972 -0.1240858069 5.3896841448 38.0241189278 -0.0051202704 0.7500000000 0.8473289290 7.2127043036 5.3896841448 38.6826251747 0.5086356061 0.7500000000 0.8622019286 -0.0594656047 1.7965613816 40.6772350666 -0.0003468722 0.2500000000 0.9064529171 7.0668264914 1.7965613816 41.2618995040 0.4986638068 0.2500000000 0.9196747166 10.8396753248 1.7965613816 43.5600641317 0.7630399406 0.2500000000 0.9709894170 3.3098636712 1.7965613816 43.5733566756 0.2358324649 0.2500000000 0.9710816014 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4399 0.0000 0.0002 14.2824 -0.0000 -0.0601 0.0000 0.8743 0.0000 -0.0000 7.1862 0.0000 0.0006 -0.0000 0.1400 -0.0174 -0.0000 44.8752 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.28244 a2= 7.18625 a3= 44.87521 a.u. a = 90.00000 b = 90.14645 g = 90.00000 deg. axis angle 19.55645 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4399 0.0000 0.0002 14.2824 -0.0000 -0.0601 0.0000 0.8743 0.0000 -0.0000 7.1862 0.0000 0.0006 -0.0000 0.1400 -0.0174 -0.0000 44.8752 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.316591834 5.389684145 12.032500185 0.000000000 2 8.432082531 5.389684145 10.613038967 0.000000000 3 3.822735360 1.796561382 9.290716699 0.000000000 4 10.503506299 1.796561382 9.118153053 0.000000000 5 0.063948734 1.796561382 6.851051395 0.000000000 6 7.009592880 1.796561382 6.175178644 0.000000000 7 -0.000671468 5.389684145 4.197935256 0.000000000 8 7.155470692 5.389684145 3.595904315 0.000000000 9 3.382621858 5.389684145 1.297739687 0.000000000 10 10.912433512 5.389684145 1.284447143 0.000000000 11 9.905705349 1.796561382 32.825303633 0.000000000 12 5.790214653 1.796561382 34.244764852 0.000000000 13 10.399561823 5.389684145 35.567087120 0.000000000 14 3.718790884 5.389684145 35.739650766 0.000000000 15 -0.124085807 5.389684145 38.024118928 0.000000000 16 7.212704304 5.389684145 38.682625175 0.000000000 17 -0.059465605 1.796561382 40.677235067 0.000000000 18 7.066826491 1.796561382 41.261899504 0.000000000 19 10.839675325 1.796561382 43.560064132 0.000000000 20 3.309863671 1.796561382 43.573356676 0.000000000 === Symmetrized internal coordinates === 1 0.303360305 0.750000000 0.268250090 2 0.591378097 0.750000000 0.236730224 3 0.268525099 0.250000000 0.207138602 4 0.736271034 0.250000000 0.203474203 5 0.005120270 0.250000000 0.152671071 6 0.491364394 0.250000000 0.137798071 7 0.000346872 0.750000000 0.093547083 8 0.501336193 0.750000000 0.080325283 9 0.236960059 0.750000000 0.029010583 10 0.764167535 0.750000000 0.028918399 11 0.696639695 0.250000000 0.731749910 12 0.408621903 0.250000000 0.763269776 13 0.731474901 0.750000000 0.792861398 14 0.263728966 0.750000000 0.796525797 15 -0.005120270 0.750000000 0.847328929 16 0.508635606 0.750000000 0.862201929 17 -0.000346872 0.250000000 0.906452917 18 0.498663807 0.250000000 0.919674717 19 0.763039941 0.250000000 0.970989417 20 0.235832465 0.250000000 0.971081601 === Lattice parameters === a ,b ,c = 14.28244481 7.18624553 44.87521062 Bohr alpha,beta,gamma = 90.00000000 90.14644972 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 3.5931 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 3.5931 -0.0000 -1.0000 -0.0000 0.5000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 58 KNXP,KNYP,KNZP = 19 10 58 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 58 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 4989 39799 39799 !pwBS kgp_reduced = 39799 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 39799 !kgp = 39799 !kgp_reduced = 39799 !|| ista_kngp, iend_kngp = 1, 1990, mp_kngp = 1990, kngp = 39799 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 773 n_rGpv = 19 10 58 mmdim = 38 20 116 !pwBS: g_list size = 38 20 116 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 235630016 235630208 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 223611200 217857920 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1099 -0.3279 0.0699 -0.2500 -0.3750 0.5000 0.5000 2 -0.1099 -0.1093 0.0699 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5001 5001 6187 !# JJT(=sum(iba)) = 9943 MEAN GRV = 3.99988682 !# pwbs kg_gamma = 0 ! iba( 1) = 4942, nbase( 4942, 1) = 6187 ! iba( 2) = 5001, nbase( 5001, 2) = 5663 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 1990, mp_kgpm = 1990, kgpm = 39799 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4942 <> !|| ik = 2 iba( 2) = 5001 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002073003765 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2073003765D-02 alf = 2.166667 aamin = 13.000000 ! kg = 39799 newldg = 13251 Ewald sum = 0.187925914083D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 17 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.83900 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 13 m_ES_WF_in_Rspace(1) 0.03300 42 3 4 15 m_ES_Vnonlocal_W 0.03300 8 4 5 11 betar_dot_Psi 0.02700 12 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 10 modified_gram_schmidt 0.01600 4 7 8 26 m_Force_term_drv_of_flmt 0.01600 1 8 9 16 evolve_WFs_in_subspace 0.01500 2 9 10 4 m_PP_local_part 0.01300 1 10 11 12 energy_eigen_values 0.01100 4 11 12 22 m_CD_softpart 0.00700 1 12 13 9 m_ESlhxc_potential 0.00100 2 13 14 25 m_CD_mix_pulay 0.00100 1 14 15 14 m_ES_sort_eigen_values 0.00100 1 15 16 28 m_Force_term_Elocal_and_Epc 0.00100 1 16 17 30 m_CD_wd_chgq 0.00100 1 17 <> ---- iteration(total, unitcell, ionic, elelctronic) = 9971 266 1 1 ---- TOTAL ENERGY FOR 9971 -TH ITER= -49.768104775339 edel = 0.288369D+02 : SOLVER = SUBMAT + PKOSUGI KI= 50.823419977134 HA= 202.881759977862 XC= -21.968102828257 LO= -487.192447855991 NL= 17.761351871237 EW= 187.925914082677 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 752, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines ( 9971) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06400 25.10 6 1 2 17 decide_correction_vector 0.05400 21.18 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 17.25 54 3 4 20 prepare_Hloc_phi 0.03900 15.29 6 4 5 15 m_ES_Vnonlocal_W 0.03300 12.94 8 5 6 8 m_XC_cal_potential 0.02300 9.02 2 6 7 11 betar_dot_Psi 0.02200 8.63 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.88 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.31 6 9 10 22 m_CD_softpart 0.00700 2.75 1 10 Total cputime of ( 9971 )-th iteration 0.25500 / 2163.930 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9972 266 1 2 ---- TOTAL ENERGY FOR 9972 -TH ITER= -75.987926863872 edel = -0.262198D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.760429812335 HA= 282.914760513846 XC= -24.260087750409 LO= -576.158268510506 NL= 20.829621886935 EW= 187.925914082677 PC= 0.000000000000 EN= -0.000296898748 PHYSICALLY CORRECT ENERGY = -75.987778414498 ### Warning(4202): Number of <> = 46, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9973 266 1 3 ---- TOTAL ENERGY FOR 9973 -TH ITER= -77.684242223011 edel = -0.169632D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.713012667106 HA= 281.211153616113 XC= -24.381757455414 LO= -573.816365640155 NL= 19.663800506662 EW= 187.925914082677 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9974 266 1 4 ---- TOTAL ENERGY FOR 9974 -TH ITER= -78.181061469279 edel = -0.496819D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.228201062677 HA= 277.624963841122 XC= -24.275377672695 LO= -569.586104319785 NL= 18.901341536725 EW= 187.925914082677 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9975 266 1 5 ---- TOTAL ENERGY FOR 9975 -TH ITER= -78.443758230865 edel = -0.262697D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.328166451378 HA= 273.496459250286 XC= -23.958945644447 LO= -563.876115201387 NL= 17.640762830628 EW= 187.925914082677 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9976 266 1 6 ---- TOTAL ENERGY FOR 9976 -TH ITER= -78.468868926068 edel = -0.251107D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.328503087312 HA= 273.056901014143 XC= -23.957651705817 LO= -563.421101380790 NL= 17.598565976407 EW= 187.925914082677 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9977 266 1 7 ---- TOTAL ENERGY FOR 9977 -TH ITER= -78.519299673401 edel = -0.504307D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.309640141981 HA= 271.270706242120 XC= -23.952136574883 LO= -561.556922569768 NL= 17.483499004473 EW= 187.925914082677 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9978 266 1 8 ---- TOTAL ENERGY FOR 9978 -TH ITER= -78.536513014893 edel = -0.172133D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.260864680289 HA= 270.526739449716 XC= -23.934327134184 LO= -560.756931210460 NL= 17.441227117069 EW= 187.925914082677 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 148, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9979 266 1 9 ---- TOTAL ENERGY FOR 9979 -TH ITER= -78.577075380048 edel = -0.405624D-01 : SOLVER = SUBMAT + RMM3 KI= 30.186623942454 HA= 268.035953115547 XC= -23.905423650973 LO= -558.244405531303 NL= 17.424262661550 EW= 187.925914082677 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1181, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines ( 9979) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03200 20.38 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02800 17.83 36 2 3 11 betar_dot_Psi 0.02500 15.92 10 3 4 8 m_XC_cal_potential 0.02400 15.29 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.55 2 5 6 10 modified_gram_schmidt 0.01100 7.01 2 6 7 22 m_CD_softpart 0.00700 4.46 1 7 8 12 energy_eigen_values 0.00500 3.18 2 8 9 25 m_CD_mix_pulay 0.00100 0.64 1 9 Total cputime of ( 9979 )-th iteration 0.15700 / 2165.883 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9980 266 1 10 ---- TOTAL ENERGY FOR 9980 -TH ITER= -78.590156861135 edel = -0.130815D-01 : SOLVER = SUBMAT + RMM3 KI= 30.136850779199 HA= 266.648853063946 XC= -23.887272683148 LO= -556.817295125919 NL= 17.402793022111 EW= 187.925914082677 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 384, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9981 266 1 11 ---- TOTAL ENERGY FOR 9981 -TH ITER= -78.592333035873 edel = -0.217617D-02 : SOLVER = SUBMAT + RMM3 KI= 30.151048195529 HA= 266.713387618112 XC= -23.891966086748 LO= -556.907197772730 NL= 17.416480927288 EW= 187.925914082677 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2885, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9982 266 1 12 ---- TOTAL ENERGY FOR 9982 -TH ITER= -78.598131189643 edel = -0.579815D-02 : SOLVER = SUBMAT + RMM3 KI= 30.127281040325 HA= 265.594986169478 XC= -23.882609277386 LO= -555.770339432873 NL= 17.406636228136 EW= 187.925914082677 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3482, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9983 266 1 13 ---- TOTAL ENERGY FOR 9983 -TH ITER= -78.603726533133 edel = -0.559534D-02 : SOLVER = SUBMAT + RMM3 KI= 30.082082990304 HA= 264.249290172086 XC= -23.864492692126 LO= -554.387350629981 NL= 17.390829543908 EW= 187.925914082677 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3958, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9984 266 1 14 ---- TOTAL ENERGY FOR 9984 -TH ITER= -78.603642402275 edel = 0.841309D-04 : SOLVER = SUBMAT + RMM3 KI= 30.059064213071 HA= 263.519117646603 XC= -23.854640065620 LO= -553.633555296228 NL= 17.380457017223 EW= 187.925914082677 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1885, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9985 266 1 15 ---- TOTAL ENERGY FOR 9985 -TH ITER= -78.604826963512 edel = -0.118456D-02 : SOLVER = SUBMAT + RMM3 KI= 30.060483683750 HA= 264.015485950520 XC= -23.856038586084 LO= -554.128124353360 NL= 17.377452258985 EW= 187.925914082677 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1513, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 9986 266 1 16 ---- TOTAL ENERGY FOR 9986 -TH ITER= -78.604841201508 edel = -0.142380D-04 : SOLVER = SUBMAT + RMM3 KI= 30.055753713478 HA= 264.091485103844 XC= -23.854383822033 LO= -554.197550784355 NL= 17.373940504879 EW= 187.925914082677 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9987 266 1 17 ---- TOTAL ENERGY FOR 9987 -TH ITER= -78.604875153296 edel = -0.339518D-04 : SOLVER = SUBMAT + RMM3 KI= 30.057896711782 HA= 264.143829235787 XC= -23.855606413498 LO= -554.252665027840 NL= 17.375756257797 EW= 187.925914082677 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9988 266 1 18 ---- TOTAL ENERGY FOR 9988 -TH ITER= -78.604949405085 edel = -0.742518D-04 : SOLVER = SUBMAT + RMM3 KI= 30.053128339542 HA= 264.040462740245 XC= -23.853786337153 LO= -554.144526226621 NL= 17.373857996224 EW= 187.925914082677 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9989 266 1 19 ---- TOTAL ENERGY FOR 9989 -TH ITER= -78.604975220454 edel = -0.258154D-04 : SOLVER = SUBMAT + RMM3 KI= 30.051291437265 HA= 263.998121745768 XC= -23.853015441267 LO= -554.101039444709 NL= 17.373752399812 EW= 187.925914082677 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9990 266 1 20 ---- TOTAL ENERGY FOR 9990 -TH ITER= -78.604983758099 edel = -0.853764D-05 : SOLVER = SUBMAT + RMM3 KI= 30.049103174443 HA= 263.920597047245 XC= -23.852074405002 LO= -554.021192677637 NL= 17.372669020176 EW= 187.925914082677 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9991 266 1 21 ---- TOTAL ENERGY FOR 9991 -TH ITER= -78.604986468846 edel = -0.271075D-05 : SOLVER = SUBMAT + RMM3 KI= 30.049509836006 HA= 263.915167260146 XC= -23.852252834104 LO= -554.016290547725 NL= 17.372965734154 EW= 187.925914082677 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9992 266 1 22 ---- TOTAL ENERGY FOR 9992 -TH ITER= -78.604987488088 edel = -0.101924D-05 : SOLVER = SUBMAT + RMM3 KI= 30.050060297442 HA= 263.922333300042 XC= -23.852455039957 LO= -554.024151569390 NL= 17.373311441099 EW= 187.925914082677 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9993 266 1 23 ---- TOTAL ENERGY FOR 9993 -TH ITER= -78.604987879296 edel = -0.391209D-06 : SOLVER = SUBMAT + RMM3 KI= 30.049975822967 HA= 263.920374334467 XC= -23.852420677801 LO= -554.022111512591 NL= 17.373280070986 EW= 187.925914082677 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines ( 9993) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 19.30 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02700 15.79 36 2 3 8 m_XC_cal_potential 0.02500 14.62 2 3 4 10 modified_gram_schmidt 0.02400 14.04 2 4 5 11 betar_dot_Psi 0.02400 14.04 10 5 6 16 evolve_WFs_in_subspace 0.01500 8.77 2 6 7 22 m_CD_softpart 0.00700 4.09 1 7 8 12 energy_eigen_values 0.00500 2.92 2 8 9 25 m_CD_mix_pulay 0.00100 0.58 1 9 Total cputime of ( 9993 )-th iteration 0.17100 / 2168.089 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9994 266 1 24 ---- TOTAL ENERGY FOR 9994 -TH ITER= -78.604988140447 edel = -0.261151D-06 : SOLVER = SUBMAT + RMM3 KI= 30.050034862692 HA= 263.928445737322 XC= -23.852448842554 LO= -554.030260186809 NL= 17.373326206226 EW= 187.925914082677 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines ( 9994) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03200 20.38 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02600 16.56 36 2 3 11 betar_dot_Psi 0.02500 15.92 10 3 4 8 m_XC_cal_potential 0.02300 14.65 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.55 2 5 6 10 modified_gram_schmidt 0.00900 5.73 2 6 7 22 m_CD_softpart 0.00700 4.46 1 7 8 12 energy_eigen_values 0.00500 3.18 2 8 9 23 m_CD_hardpart 0.00100 0.64 1 9 10 25 m_CD_mix_pulay 0.00100 0.64 1 10 Total cputime of ( 9994 )-th iteration 0.15700 / 2168.246 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 9995 266 1 25 ---- TOTAL ENERGY FOR 9995 -TH ITER= -78.604988357911 edel = -0.217464D-06 : SOLVER = SUBMAT + RMM3 KI= 30.049973720416 HA= 263.926363940167 XC= -23.852420829459 LO= -554.028093237239 NL= 17.373273965529 EW= 187.925914082677 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9996 266 1 26 ---- TOTAL ENERGY FOR 9996 -TH ITER= -78.604988448747 edel = -0.908362D-07 : SOLVER = SUBMAT + RMM3 KI= 30.050051555613 HA= 263.932326494992 XC= -23.852449149366 LO= -554.034113716440 NL= 17.373282283777 EW= 187.925914082677 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9997 266 1 27 ---- TOTAL ENERGY FOR 9997 -TH ITER= -78.604988522015 edel = -0.732686D-07 : SOLVER = SUBMAT + RMM3 KI= 30.050052533492 HA= 263.933606352116 XC= -23.852447952931 LO= -554.035391533773 NL= 17.373277996404 EW= 187.925914082677 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9998 266 1 28 ---- TOTAL ENERGY FOR 9998 -TH ITER= -78.604988582892 edel = -0.608769D-07 : SOLVER = SUBMAT + RMM3 KI= 30.050009931994 HA= 263.931668384705 XC= -23.852430989944 LO= -554.033416017324 NL= 17.373266025000 EW= 187.925914082677 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 9999 266 1 29 ---- TOTAL ENERGY FOR 9999 -TH ITER= -78.604988599181 edel = -0.162891D-07 : SOLVER = SUBMAT + RMM3 KI= 30.049989440831 HA= 263.931260011562 XC= -23.852422197969 LO= -554.032983785429 NL= 17.373253849147 EW= 187.925914082677 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10000 266 1 30 ---- TOTAL ENERGY FOR 10000 -TH ITER= -78.604988612001 edel = -0.128195D-07 : SOLVER = SUBMAT + RMM3 KI= 30.049987924177 HA= 263.930909738064 XC= -23.852421693552 LO= -554.032632178270 NL= 17.373253514903 EW= 187.925914082677 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10001 266 1 31 ---- TOTAL ENERGY FOR 10001 -TH ITER= -78.604988616746 edel = -0.474490D-08 : SOLVER = SUBMAT + RMM3 KI= 30.049980597215 HA= 263.930396155292 XC= -23.852418014197 LO= -554.032111702847 NL= 17.373250265115 EW= 187.925914082677 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10002 266 1 32 ---- TOTAL ENERGY FOR 10002 -TH ITER= -78.604988623669 edel = -0.692307D-08 : SOLVER = SUBMAT + RMM3 KI= 30.049981493919 HA= 263.930228169249 XC= -23.852418262695 LO= -554.031944069620 NL= 17.373249962803 EW= 187.925914082677 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10003 266 1 33 ---- TOTAL ENERGY FOR 10003 -TH ITER= -78.604988627822 edel = -0.415326D-08 : SOLVER = SUBMAT + RMM3 KI= 30.049981728812 HA= 263.930237073943 XC= -23.852417202923 LO= -554.031949336653 NL= 17.373245026322 EW= 187.925914082677 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10004 266 1 34 ---- TOTAL ENERGY FOR 10004 -TH ITER= -78.604988629660 edel = -0.183822D-08 : SOLVER = SUBMAT + RMM3 KI= 30.049979251689 HA= 263.930208004422 XC= -23.852416257803 LO= -554.031916936600 NL= 17.373243225954 EW= 187.925914082677 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1838D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 10004 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.316592 5.389684 12.032500 -0.000158 0.000000 0.000993 0.001006 !forc 2 11 9.905705 1.796561 32.825304 0.000158 0.000000 -0.000993 0.001006 !forc 3 3 3.822735 1.796561 9.290717 -0.000040 0.000000 0.000971 0.000972 !forc 4 13 10.399562 5.389684 35.567087 0.000040 0.000000 -0.000971 0.000972 !forc 5 12 5.790215 1.796561 34.244765 -0.000177 0.000000 -0.000954 0.000970 !forc 6 2 8.432083 5.389684 10.613039 0.000177 0.000000 0.000954 0.000970 !forc 7 4 10.503506 1.796561 9.118153 -0.000059 0.000000 0.000900 0.000902 !forc 8 14 3.718791 5.389684 35.739651 0.000059 0.000000 -0.000900 0.000902 !forc 9 7 -0.000671 5.389684 4.197935 0.000014 0.000000 0.000533 0.000533 !forc 10 17 -0.059466 1.796561 40.677235 -0.000014 0.000000 -0.000533 0.000533 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 39799 newldg = 13251 Ewald sum = 0.187708539260D+03 << CPU Time Consumption -- TOP 10 Subroutines (10004) >> no id subroutine name time(sec) r(%) count no(2) 1 8 m_XC_cal_potential 0.03500 17.33 3 1 2 15 m_ES_Vnonlocal_W 0.03300 16.34 8 2 3 13 m_ES_WF_in_Rspace(1) 0.03100 15.35 42 3 4 11 betar_dot_Psi 0.02600 12.87 12 4 5 16 evolve_WFs_in_subspace 0.01500 7.43 2 5 6 26 m_Force_term_drv_of_flmt 0.01500 7.43 1 6 7 10 modified_gram_schmidt 0.01400 6.93 4 7 8 12 energy_eigen_values 0.01000 4.95 4 8 9 22 m_CD_softpart 0.00700 3.47 1 9 10 25 m_CD_mix_pulay 0.00100 0.50 1 10 Total cputime of ( 10004 )-th iteration 0.20200 / 2169.859 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10005 266 2 1 ---- TOTAL ENERGY FOR 10005 -TH ITER= -78.605019097095 edel = -0.304674D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.046079865856 HA= 263.713136354052 XC= -23.850803072462 LO= -553.593958180224 NL= 17.371986675990 EW= 187.708539259692 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines (10005) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06400 25.00 6 1 2 17 decide_correction_vector 0.05400 21.09 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.41 54 3 4 20 prepare_Hloc_phi 0.04000 15.62 6 4 5 15 m_ES_Vnonlocal_W 0.03300 12.89 8 5 6 8 m_XC_cal_potential 0.02300 8.98 2 6 7 11 betar_dot_Psi 0.02100 8.20 10 7 8 16 evolve_WFs_in_subspace 0.01400 5.47 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.69 6 9 10 22 m_CD_softpart 0.00800 3.12 1 10 Total cputime of ( 10005 )-th iteration 0.25600 / 2170.116 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10006 266 2 2 ---- TOTAL ENERGY FOR 10006 -TH ITER= -78.605019156338 edel = -0.592432D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.045992187708 HA= 263.703988964976 XC= -23.850774734597 LO= -553.584894179358 NL= 17.372129345241 EW= 187.708539259692 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10007 266 2 3 ---- TOTAL ENERGY FOR 10007 -TH ITER= -78.605019290574 edel = -0.134235D-06 : SOLVER = SUBMAT + RMM3 KI= 30.046071714684 HA= 263.706568362980 XC= -23.850807549191 LO= -553.587579273160 NL= 17.372188194421 EW= 187.708539259692 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 8 Subroutines (10007) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 21.29 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03000 19.35 36 2 3 8 m_XC_cal_potential 0.02400 15.48 2 3 4 11 betar_dot_Psi 0.02300 14.84 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.68 2 5 6 10 modified_gram_schmidt 0.01100 7.10 2 6 7 22 m_CD_softpart 0.00700 4.52 1 7 8 12 energy_eigen_values 0.00600 3.87 2 8 Total cputime of ( 10007 )-th iteration 0.15500 / 2170.527 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10008 266 2 4 ---- TOTAL ENERGY FOR 10008 -TH ITER= -78.605019386674 edel = -0.961004D-07 : SOLVER = SUBMAT + RMM3 KI= 30.046135148909 HA= 263.709539948950 XC= -23.850829866006 LO= -553.590619034030 NL= 17.372215155811 EW= 187.708539259692 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10009 266 2 5 ---- TOTAL ENERGY FOR 10009 -TH ITER= -78.605019457915 edel = -0.712414D-07 : SOLVER = SUBMAT + RMM3 KI= 30.046232563114 HA= 263.715159705751 XC= -23.850865926671 LO= -553.596362739869 NL= 17.372277680067 EW= 187.708539259692 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10010 266 2 6 ---- TOTAL ENERGY FOR 10010 -TH ITER= -78.605019460787 edel = -0.287206D-08 : SOLVER = SUBMAT + RMM3 KI= 30.046229980405 HA= 263.715094735104 XC= -23.850864050566 LO= -553.596297232910 NL= 17.372277847488 EW= 187.708539259692 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10011 266 2 7 ---- TOTAL ENERGY FOR 10011 -TH ITER= -78.605019461293 edel = -0.505750D-09 : SOLVER = SUBMAT + RMM3 KI= 30.046234328674 HA= 263.715302461173 XC= -23.850865059986 LO= -553.596515549691 NL= 17.372285098845 EW= 187.708539259692 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.5058D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.973173415523D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 10011 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 2 8.432701 5.389684 10.616378 0.000035 0.000000 0.000973 0.000973 !forc 2 12 5.789596 1.796561 34.241425 -0.000035 0.000000 -0.000973 0.000973 !forc 3 11 9.906257 1.796561 32.821828 0.000065 0.000000 -0.000954 0.000957 !forc 4 1 4.316040 5.389684 12.035976 -0.000065 0.000000 0.000954 0.000957 !forc 5 3 3.822596 1.796561 9.294116 -0.000015 0.000000 0.000818 0.000818 !forc 6 13 10.399701 5.389684 35.563687 0.000015 0.000000 -0.000818 0.000818 !forc 7 4 10.503301 1.796561 9.121304 -0.000001 0.000000 0.000773 0.000773 !forc 8 14 3.718997 5.389684 35.736500 0.000001 0.000000 -0.000773 0.000773 !forc 9 6 7.009623 1.796561 6.176576 -0.000037 0.000000 0.000566 0.000567 !forc 10 16 7.212674 5.389684 38.681227 0.000037 0.000000 -0.000566 0.000567 STRESS TENSOR KI 0.0043134990 -0.0000000000 0.0000094170 -0.0000000000 0.0043408007 -0.0000000000 0.0000094170 -0.0000000000 0.0043926911 STRESS TENSOR G1 -0.0004285625 0.0000000000 -0.0000045827 0.0000000000 -0.0004268625 -0.0000000000 -0.0000045827 -0.0000000000 -0.0004388587 STRESS TENSOR G2 0.0003037118 -0.0000000000 0.0000030378 -0.0000000000 0.0003036217 0.0000000000 0.0000030378 0.0000000000 0.0003099163 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014616052 0.0000000000 -0.0000000000 0.0000000000 -0.0014616052 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014616052 STRESS TENSOR XC -0.0015864559 0.0000000000 -0.0000015449 0.0000000000 -0.0015848460 -0.0000000000 -0.0000015449 -0.0000000000 -0.0015905476 STRESS TENSOR LO -0.1156485955 0.0000000000 0.0009954715 0.0000000000 -0.1176635174 -0.0000000000 0.0009954715 -0.0000000000 0.1111741932 STRESS TENSOR HA 0.0557014458 -0.0000000000 -0.0003128882 -0.0000000000 0.0565415491 0.0000000000 -0.0003128882 0.0000000000 -0.0549864661 STRESS TENSOR NL 0.0052893270 -0.0000000000 -0.0000535121 -0.0000000000 0.0052946973 -0.0000000000 -0.0000535121 -0.0000000000 0.0052576460 STRESS TENSOR EW 0.0519249376 -0.0000000000 -0.0006371353 -0.0000000000 0.0530776595 0.0000000000 -0.0006371353 0.0000000000 -0.0642482122 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000058420 -0.0000000000 -0.0000001920 -0.0000000000 0.0000063432 0.0000000000 -0.0000001920 0.0000000000 -0.0000006956 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000058420 -0.0000000000 -0.0000001920 -0.0000000000 0.0000063432 0.0000000000 -0.0000001920 0.0000000000 -0.0000006956 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.31604018 5.38968414 12.03597625 0.3033220 0.7500000 0.2683275 !ion 2 8.43270125 5.38968414 10.61637832 0.5914217 0.7500000 0.2368047 !ion 3 3.82259598 1.79656138 9.29411633 0.2685157 0.2500000 0.2072144 !ion 4 10.50330057 1.79656138 9.12130392 0.7362569 0.2500000 0.2035444 !ion 5 0.06385201 1.79656138 6.85263544 0.0051136 0.2500000 0.1527064 !ion 6 7.00962342 1.79656138 6.17657641 0.4913667 0.2500000 0.1378292 !ion 7 -0.00062199 5.38968414 4.19979970 0.0003505 0.7500000 0.0935886 !ion 8 7.15535711 5.38968414 3.59756614 0.5013284 0.7500000 0.0803623 !ion 9 3.38240481 5.38968414 1.29750163 0.2369448 0.7500000 0.0290053 !ion 10 10.91258253 5.38968414 1.28432353 0.7641780 0.7500000 0.0289156 !ion 11 9.90625701 1.79656138 32.82182757 0.6966780 0.2500000 0.7316725 !ion 12 5.78959593 1.79656138 34.24142550 0.4085783 0.2500000 0.7631953 !ion 13 10.39970121 5.38968414 35.56368749 0.7314843 0.7500000 0.7927856 !ion 14 3.71899661 5.38968414 35.73649990 0.2637431 0.7500000 0.7964556 !ion 15 -0.12398909 5.38968414 38.02253488 -0.0051136 0.7500000 0.8472936 !ion 16 7.21267376 5.38968414 38.68122741 0.5086333 0.7500000 0.8621708 !ion 17 -0.05951508 1.79656138 40.67537062 -0.0003505 0.2500000 0.9064114 !ion 18 7.06694007 1.79656138 41.26023768 0.4986716 0.2500000 0.9196377 !ion 19 10.83989237 1.79656138 43.56030219 0.7630552 0.2500000 0.9709947 !ion 20 3.30971465 1.79656138 43.57348029 0.2358220 0.2500000 0.9710844 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.06035753 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.011022 0.022150 0.029167 0.076456 0.087834 0.104239 ik = 2 0.035055 0.048147 0.054758 0.104515 0.105880 0.135613 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.03200 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 36 3 4 11 betar_dot_Psi 0.02500 10 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01500 2 6 7 10 modified_gram_schmidt 0.01000 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00500 2 9 10 23 m_CD_hardpart 0.00100 1 10 11 30 m_CD_wd_chgq 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303322 0.750000 0.268328 4.3160 5.3897 12.0360 1 1 1 !** 2 0.591422 0.750000 0.236805 8.4327 5.3897 10.6164 1 1 1 !** 3 0.268516 0.250000 0.207214 3.8226 1.7966 9.2941 1 1 1 !** 4 0.736257 0.250000 0.203544 10.5033 1.7966 9.1213 1 1 1 !** 5 0.005114 0.250000 0.152706 0.0639 1.7966 6.8526 1 1 1 !** 6 0.491367 0.250000 0.137829 7.0096 1.7966 6.1766 1 1 1 !** 7 0.000351 0.750000 0.093589 -0.0006 5.3897 4.1998 1 1 1 !** 8 0.501328 0.750000 0.080362 7.1554 5.3897 3.5976 1 1 1 !** 9 0.236945 0.750000 0.029005 3.3824 5.3897 1.2975 1 1 1 !** 10 0.764178 0.750000 0.028916 10.9126 5.3897 1.2843 1 1 1 !** 11 0.696678 0.250000 0.731672 9.9063 1.7966 32.8218 1 1 1 !** 12 0.408578 0.250000 0.763195 5.7896 1.7966 34.2414 1 1 1 !** 13 0.731484 0.750000 0.792786 10.3997 5.3897 35.5637 1 1 1 !** 14 0.263743 0.750000 0.796456 3.7190 5.3897 35.7365 1 1 1 !** 15 -0.005114 0.750000 0.847294 -0.1240 5.3897 38.0225 1 1 1 !** 16 0.508633 0.750000 0.862171 7.2127 5.3897 38.6812 1 1 1 !** 17 -0.000351 0.250000 0.906411 -0.0595 1.7966 40.6754 1 1 1 !** 18 0.498672 0.250000 0.919638 7.0669 1.7966 41.2602 1 1 1 !** 19 0.763055 0.250000 0.970995 10.8399 1.7966 43.5603 1 1 1 !** 20 0.235822 0.250000 0.971084 3.3097 1.7966 43.5735 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2824342557 -0.0000000000 -0.0173665040 b_vector -0.0000000000 7.1862455264 -0.0000000000 c_vector -0.0601370725 0.0000000000 44.8751703227 -- stress tensor obtained from iteration_unit_cell 266 -- -0.0000058420 -0.0000000000 -0.0000001920 -0.0000000000 0.0000063432 0.0000000000 -0.0000001920 0.0000000000 -0.0000006956 -- current cps and pos -- 4.3160401757 5.3896841448 12.0359762531 0.3033220059 0.7500000000 0.2683275363 8.4327012530 5.3896841448 10.6163783187 0.5914217311 0.7500000000 0.2368046555 3.8225959779 1.7965613816 9.2941163259 0.2685156587 0.2500000000 0.2072143557 10.5033005692 1.7965613816 9.1213039233 0.7362569255 0.2500000000 0.2035444115 0.0638520125 1.7965613816 6.8526354400 0.0051136470 0.2500000000 0.1527063674 7.0096234191 1.7965613816 6.1765764064 0.4913666634 0.2500000000 0.1378292201 -0.0006219876 5.3896841448 4.1997997003 0.0003505116 0.7500000000 0.0935886317 7.1553571091 5.3896841448 3.5975661430 0.5013283965 0.7500000000 0.0803623126 3.3824048091 5.3896841448 1.2975016250 0.2369448401 0.7500000000 0.0290052722 10.9125825334 5.3896841448 1.2843235268 0.7641779574 0.7500000000 0.0289156479 9.9062570075 1.7965613816 32.8218275656 0.6966779941 0.2500000000 0.7316724637 5.7895959302 1.7965613816 34.2414255000 0.4085782689 0.2500000000 0.7631953445 10.3997012053 5.3896841448 35.5636874928 0.7314843413 0.7500000000 0.7927856443 3.7189966140 5.3896841448 35.7364998953 0.2637430745 0.7500000000 0.7964555885 -0.1239890850 5.3896841448 38.0225348826 -0.0051136470 0.7500000000 0.8472936326 7.2126737641 5.3896841448 38.6812274122 0.5086333366 0.7500000000 0.8621707799 -0.0595150850 1.7965613816 40.6753706224 -0.0003505116 0.2500000000 0.9064113683 7.0669400741 1.7965613816 41.2602376757 0.4986716035 0.2500000000 0.9196376874 10.8398923741 1.7965613816 43.5603021936 0.7630551599 0.2500000000 0.9709947278 3.3097146498 1.7965613816 43.5734802919 0.2358220426 0.2500000000 0.9710843521 -- max. stress : 0.0000063432 -- -- force acting on the unit cell -- a_vector -0.0000834340 -0.0000000000 -0.0000027296 b_vector 0.0000000000 0.0000455841 0.0000000000 c_vector -0.0000082630 0.0000000000 -0.0000312044 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0018961917 0.0000000000 -0.0000371678 b_vector 0.0000000000 0.0011280089 0.0000000000 c_vector -0.0001157499 0.0000000000 -0.0057491395 max: 0.0057491395 -- new lattice -- a_vector 14.2805380640 -0.0000000000 -0.0174036719 b_vector -0.0000000000 7.1873735353 -0.0000000000 c_vector -0.0602528224 0.0000000000 44.8694211832 -- new cps and pos -- 4.3154339602 5.3905301515 12.0344223268 0.3033220059 0.7500000000 0.2683275363 8.4315523939 5.3905301515 10.6149949138 0.5914217311 0.7500000000 0.2368046555 3.8220628357 1.7968433838 9.2929150415 0.2685156587 0.2500000000 0.2072143557 10.5018809247 1.7968433838 9.1201063530 0.7362569255 0.2500000000 0.2035444115 0.0638246403 1.7968433838 6.8517573198 0.0051136470 0.2500000000 0.1527063674 7.0086757401 1.7968433838 6.1757657440 0.4913666634 0.2500000000 0.1378292201 -0.0006334851 5.3905301515 4.1992616331 0.0003505116 0.7500000000 0.0935886317 7.1543971925 5.3905301515 3.5970854955 0.5013283965 0.7500000000 0.0803623126 3.3819521589 5.3905301515 1.2973260629 0.2369448401 0.7500000000 0.0290052722 10.9111301585 5.3905301515 1.2841288838 0.7641779574 0.7500000000 0.0289156479 9.9048512814 1.7968433838 32.8175951845 0.6966779941 0.2500000000 0.7316724637 5.7887328477 1.7968433838 34.2370225975 0.4085782689 0.2500000000 0.7631953445 10.3982224060 5.3905301515 35.5591024698 0.7314843413 0.7500000000 0.7927856443 3.7184043170 5.3905301515 35.7319111583 0.2637430745 0.7500000000 0.7964555885 -0.1240774627 5.3905301515 38.0176638634 -0.0051136470 0.7500000000 0.8472936326 7.2116095016 5.3905301515 38.6762517673 0.5086333366 0.7500000000 0.8621707799 -0.0596193373 1.7968433838 40.6701595500 -0.0003505116 0.2500000000 0.9064113683 7.0658880492 1.7968433838 41.2549320157 0.4986716035 0.2500000000 0.9196376874 10.8383330827 1.7968433838 43.5546914483 0.7630551599 0.2500000000 0.9709947278 3.3091550831 1.7968433838 43.5678886275 0.2358220426 0.2500000000 0.9710843521 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4400 0.0000 0.0002 14.2805 -0.0000 -0.0603 0.0000 0.8742 0.0000 -0.0000 7.1874 0.0000 0.0006 -0.0000 0.1400 -0.0174 -0.0000 44.8694 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.28055 a2= 7.18737 a3= 44.86946 a.u. a = 90.00000 b = 90.14677 g = 90.00000 deg. axis angle 19.55732 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4400 0.0000 0.0002 14.2805 -0.0000 -0.0603 0.0000 0.8742 0.0000 -0.0000 7.1874 0.0000 0.0006 -0.0000 0.1400 -0.0174 -0.0000 44.8694 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.315433960 5.390530151 12.034422327 0.000000000 2 8.431552394 5.390530151 10.614994914 0.000000000 3 3.822062836 1.796843384 9.292915041 0.000000000 4 10.501880925 1.796843384 9.120106353 0.000000000 5 0.063824640 1.796843384 6.851757320 0.000000000 6 7.008675740 1.796843384 6.175765744 0.000000000 7 -0.000633485 5.390530151 4.199261633 0.000000000 8 7.154397192 5.390530151 3.597085496 0.000000000 9 3.381952159 5.390530151 1.297326063 0.000000000 10 10.911130159 5.390530151 1.284128884 0.000000000 11 9.904851281 1.796843384 32.817595184 0.000000000 12 5.788732848 1.796843384 34.237022597 0.000000000 13 10.398222406 5.390530151 35.559102470 0.000000000 14 3.718404317 5.390530151 35.731911158 0.000000000 15 -0.124077463 5.390530151 38.017663863 0.000000000 16 7.211609502 5.390530151 38.676251767 0.000000000 17 -0.059619337 1.796843384 40.670159550 0.000000000 18 7.065888049 1.796843384 41.254932016 0.000000000 19 10.838333083 1.796843384 43.554691448 0.000000000 20 3.309155083 1.796843384 43.567888627 0.000000000 === Symmetrized internal coordinates === 1 0.303322006 0.750000000 0.268327536 2 0.591421731 0.750000000 0.236804655 3 0.268515659 0.250000000 0.207214356 4 0.736256926 0.250000000 0.203544411 5 0.005113647 0.250000000 0.152706367 6 0.491366663 0.250000000 0.137829220 7 0.000350512 0.750000000 0.093588632 8 0.501328396 0.750000000 0.080362313 9 0.236944840 0.750000000 0.029005272 10 0.764177957 0.750000000 0.028915648 11 0.696677994 0.250000000 0.731672464 12 0.408578269 0.250000000 0.763195345 13 0.731484341 0.750000000 0.792785644 14 0.263743074 0.750000000 0.796455589 15 -0.005113647 0.750000000 0.847293633 16 0.508633337 0.750000000 0.862170780 17 -0.000350512 0.250000000 0.906411368 18 0.498671604 0.250000000 0.919637687 19 0.763055160 0.250000000 0.970994728 20 0.235822043 0.250000000 0.971084352 === Lattice parameters === a ,b ,c = 14.28054867 7.18737354 44.86946164 Bohr alpha,beta,gamma = 90.00000000 90.14676574 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 3.5937 0.0000 1.0000 0.0000 0.5000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 3.5937 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 58 KNXP,KNYP,KNZP = 19 10 58 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 58 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 4989 39799 39799 !pwBS kgp_reduced = 39799 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 39799 !kgp = 39799 !kgp_reduced = 39799 !|| ista_kngp, iend_kngp = 1, 1990, mp_kngp = 1990, kngp = 39799 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 774 n_rGpv = 19 10 58 mmdim = 38 20 116 !pwBS: g_list size = 38 20 116 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 236385728 202325120 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 237236800 237236928 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1099 -0.3278 0.0699 -0.2500 -0.3750 0.5000 0.5000 2 -0.1099 -0.1093 0.0699 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5001 5001 6187 !# JJT(=sum(iba)) = 9943 MEAN GRV = 3.99983013 !# pwbs kg_gamma = 0 ! iba( 1) = 4942, nbase( 4942, 1) = 6187 ! iba( 2) = 5001, nbase( 5001, 2) = 5661 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 1990, mp_kgpm = 1990, kgpm = 39799 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4942 <> !|| ik = 2 iba( 2) = 5001 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002073219258 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2073219258D-02 alf = 2.166667 aamin = 13.000000 ! kg = 39799 newldg = 13251 Ewald sum = 0.187663996442D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 14 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.83700 1 1 2 8 m_XC_cal_potential 0.08700 4 2 3 15 m_ES_Vnonlocal_W 0.03200 8 3 4 13 m_ES_WF_in_Rspace(1) 0.03100 42 4 5 11 betar_dot_Psi 0.03100 12 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 16 evolve_WFs_in_subspace 0.01500 2 8 9 4 m_PP_local_part 0.01300 1 9 10 10 modified_gram_schmidt 0.01200 4 10 11 12 energy_eigen_values 0.01000 4 11 12 22 m_CD_softpart 0.00700 1 12 13 23 m_CD_hardpart 0.00100 1 13 14 30 m_CD_wd_chgq 0.00100 1 14 <> ---- iteration(total, unitcell, ionic, elelctronic) = 10012 267 1 1 ---- TOTAL ENERGY FOR 10012 -TH ITER= -49.760232973886 edel = 0.288448D+02 : SOLVER = SUBMAT + PKOSUGI KI= 50.875640330285 HA= 202.895653660362 XC= -21.970927345402 LO= -486.983958848581 NL= 17.759362787876 EW= 187.663996441574 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 862, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines (10012) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.48 6 1 2 17 decide_correction_vector 0.05600 21.71 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04100 15.89 54 3 4 15 m_ES_Vnonlocal_W 0.04100 15.89 8 4 5 20 prepare_Hloc_phi 0.03800 14.73 6 5 6 11 betar_dot_Psi 0.03100 12.02 10 6 7 8 m_XC_cal_potential 0.02400 9.30 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.04 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.71 6 9 10 22 m_CD_softpart 0.00700 2.71 1 10 Total cputime of ( 10012 )-th iteration 0.25800 / 2172.465 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10013 267 1 2 ---- TOTAL ENERGY FOR 10013 -TH ITER= -76.018578427003 edel = -0.262583D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.746090824720 HA= 282.089495758675 XC= -24.251680312537 LO= -575.077469472456 NL= 20.811520212812 EW= 187.663996441574 PC= 0.000000000000 EN= -0.000531879791 PHYSICALLY CORRECT ENERGY = -76.018312487107 ### Warning(4202): Number of <> = 58, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10014 267 1 3 ---- TOTAL ENERGY FOR 10014 -TH ITER= -77.730787246682 edel = -0.171221D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.703213905160 HA= 279.839893048125 XC= -24.379080924720 LO= -572.222768146996 NL= 19.663958430173 EW= 187.663996441574 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10015 267 1 4 ---- TOTAL ENERGY FOR 10015 -TH ITER= -78.189942405319 edel = -0.459155D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.220631918115 HA= 277.165246870239 XC= -24.273888239780 LO= -568.867935967515 NL= 18.902006572048 EW= 187.663996441574 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines (10015) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06900 25.09 6 1 2 17 decide_correction_vector 0.06000 21.82 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 16.00 54 3 4 15 m_ES_Vnonlocal_W 0.04000 14.55 8 4 5 20 prepare_Hloc_phi 0.04000 14.55 6 5 6 11 betar_dot_Psi 0.03100 11.27 10 6 7 8 m_XC_cal_potential 0.02300 8.36 2 7 8 16 evolve_WFs_in_subspace 0.01300 4.73 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.00 6 9 10 22 m_CD_softpart 0.00800 2.91 1 10 Total cputime of ( 10015 )-th iteration 0.27500 / 2173.257 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10016 267 1 5 ---- TOTAL ENERGY FOR 10016 -TH ITER= -78.436838960465 edel = -0.246897D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.322162913566 HA= 273.462430283030 XC= -23.956988063123 LO= -563.566779767936 NL= 17.638339232424 EW= 187.663996441574 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines (10016) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05700 22.18 6 1 2 17 decide_correction_vector 0.05600 21.79 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.34 54 3 4 15 m_ES_Vnonlocal_W 0.04100 15.95 8 4 5 20 prepare_Hloc_phi 0.03900 15.18 6 5 6 11 betar_dot_Psi 0.03000 11.67 10 6 7 8 m_XC_cal_potential 0.02400 9.34 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.45 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00800 3.11 6 9 10 22 m_CD_softpart 0.00700 2.72 1 10 Total cputime of ( 10016 )-th iteration 0.25700 / 2173.514 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10017 267 1 6 ---- TOTAL ENERGY FOR 10017 -TH ITER= -78.461954452386 edel = -0.251155D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.335882768833 HA= 273.049262693328 XC= -23.960160505098 LO= -563.159497989335 NL= 17.608562138312 EW= 187.663996441574 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10018 267 1 7 ---- TOTAL ENERGY FOR 10018 -TH ITER= -78.523040195199 edel = -0.610857D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.302718465088 HA= 270.860018805691 XC= -23.949738908108 LO= -560.882179557233 NL= 17.482144557788 EW= 187.663996441574 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10019 267 1 8 ---- TOTAL ENERGY FOR 10019 -TH ITER= -78.542833378694 edel = -0.197932D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.240308287586 HA= 269.955926174403 XC= -23.926947277021 LO= -559.906864242308 NL= 17.430747237072 EW= 187.663996441574 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 213, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10020 267 1 9 ---- TOTAL ENERGY FOR 10020 -TH ITER= -78.579364778961 edel = -0.365314D-01 : SOLVER = SUBMAT + RMM3 KI= 30.179992357275 HA= 267.609802367763 XC= -23.902957906318 LO= -557.551045430309 NL= 17.420847391053 EW= 187.663996441574 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1243, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines (10020) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 26.11 8 1 2 11 betar_dot_Psi 0.03100 19.75 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02400 15.29 36 3 4 8 m_XC_cal_potential 0.02400 15.29 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.28 2 5 6 22 m_CD_softpart 0.00700 4.46 1 6 7 12 energy_eigen_values 0.00400 2.55 2 7 8 10 modified_gram_schmidt 0.00200 1.27 2 8 9 23 m_CD_hardpart 0.00100 0.64 1 9 Total cputime of ( 10020 )-th iteration 0.15700 / 2174.447 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10021 267 1 10 ---- TOTAL ENERGY FOR 10021 -TH ITER= -78.591333743468 edel = -0.119690D-01 : SOLVER = SUBMAT + RMM3 KI= 30.136121404692 HA= 266.317217157372 XC= -23.886907360961 LO= -556.225073669909 NL= 17.403312283764 EW= 187.663996441574 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1278, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10022 267 1 11 ---- TOTAL ENERGY FOR 10022 -TH ITER= -78.595282848067 edel = -0.394910D-02 : SOLVER = SUBMAT + RMM3 KI= 30.141869688537 HA= 266.024223519610 XC= -23.888139780319 LO= -555.952793005065 NL= 17.415560287594 EW= 187.663996441574 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3017, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10023 267 1 12 ---- TOTAL ENERGY FOR 10023 -TH ITER= -78.599867539472 edel = -0.458469D-02 : SOLVER = SUBMAT + RMM3 KI= 30.119257139201 HA= 265.031765876854 XC= -23.879409651945 LO= -554.940308574381 NL= 17.404831229223 EW= 187.663996441574 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2877, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10024 267 1 13 ---- TOTAL ENERGY FOR 10024 -TH ITER= -78.603111753148 edel = -0.324421D-02 : SOLVER = SUBMAT + RMM3 KI= 30.081469381396 HA= 264.282341014457 XC= -23.863977397308 LO= -554.160059384518 NL= 17.393118191250 EW= 187.663996441574 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3670, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10025 267 1 14 ---- TOTAL ENERGY FOR 10025 -TH ITER= -78.603266153368 edel = -0.154400D-03 : SOLVER = SUBMAT + RMM3 KI= 30.059234508560 HA= 263.778905460840 XC= -23.854479124657 LO= -553.633013443491 NL= 17.382090003806 EW= 187.663996441574 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1851, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10026 267 1 15 ---- TOTAL ENERGY FOR 10026 -TH ITER= -78.604742409966 edel = -0.147626D-02 : SOLVER = SUBMAT + RMM3 KI= 30.061160063924 HA= 263.938435755073 XC= -23.856529365439 LO= -553.789011112938 NL= 17.377205807839 EW= 187.663996441574 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1806, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10027 267 1 16 ---- TOTAL ENERGY FOR 10027 -TH ITER= -78.604515377916 edel = 0.227032D-03 : SOLVER = SUBMAT + RMM3 KI= 30.055744638508 HA= 263.826975221294 XC= -23.854533017472 LO= -553.668845811765 NL= 17.372147149944 EW= 187.663996441574 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 450, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10028 267 1 17 ---- TOTAL ENERGY FOR 10028 -TH ITER= -78.604850698888 edel = -0.335321D-03 : SOLVER = SUBMAT + RMM3 KI= 30.054698906511 HA= 263.828994048696 XC= -23.854299496429 LO= -553.671179518533 NL= 17.372938919293 EW= 187.663996441574 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10029 267 1 18 ---- TOTAL ENERGY FOR 10029 -TH ITER= -78.605001889245 edel = -0.151190D-03 : SOLVER = SUBMAT + RMM3 KI= 30.048140688738 HA= 263.707876526890 XC= -23.851734174767 LO= -553.545252953502 NL= 17.371971581821 EW= 187.663996441574 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10030 267 1 19 ---- TOTAL ENERGY FOR 10030 -TH ITER= -78.605012064029 edel = -0.101748D-04 : SOLVER = SUBMAT + RMM3 KI= 30.047342807367 HA= 263.691093650248 XC= -23.851392482256 LO= -553.528576473154 NL= 17.372523992192 EW= 187.663996441574 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10031 267 1 20 ---- TOTAL ENERGY FOR 10031 -TH ITER= -78.605023872943 edel = -0.118089D-04 : SOLVER = SUBMAT + RMM3 KI= 30.047428459138 HA= 263.670121868851 XC= -23.851345051562 LO= -553.507633276623 NL= 17.372407685678 EW= 187.663996441574 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10032 267 1 21 ---- TOTAL ENERGY FOR 10032 -TH ITER= -78.605025526784 edel = -0.165384D-05 : SOLVER = SUBMAT + RMM3 KI= 30.047073126749 HA= 263.659078243190 XC= -23.851205227320 LO= -553.496212420851 NL= 17.372244309874 EW= 187.663996441574 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10033 267 1 22 ---- TOTAL ENERGY FOR 10033 -TH ITER= -78.605026326637 edel = -0.799853D-06 : SOLVER = SUBMAT + RMM3 KI= 30.047358918092 HA= 263.666643155034 XC= -23.851321345210 LO= -553.504150114533 NL= 17.372446618405 EW= 187.663996441574 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10034 267 1 23 ---- TOTAL ENERGY FOR 10034 -TH ITER= -78.605026985806 edel = -0.659169D-06 : SOLVER = SUBMAT + RMM3 KI= 30.047506252871 HA= 263.667225353222 XC= -23.851368086363 LO= -553.504926699100 NL= 17.372539751990 EW= 187.663996441574 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10035 267 1 24 ---- TOTAL ENERGY FOR 10035 -TH ITER= -78.605027166366 edel = -0.180560D-06 : SOLVER = SUBMAT + RMM3 KI= 30.047779230129 HA= 263.676136801648 XC= -23.851481622500 LO= -553.514141479898 NL= 17.372683462680 EW= 187.663996441574 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10036 267 1 25 ---- TOTAL ENERGY FOR 10036 -TH ITER= -78.605027245821 edel = -0.794543D-07 : SOLVER = SUBMAT + RMM3 KI= 30.047730588981 HA= 263.676207947905 XC= -23.851459071290 LO= -553.514127209634 NL= 17.372624056644 EW= 187.663996441574 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10037 267 1 26 ---- TOTAL ENERGY FOR 10037 -TH ITER= -78.605027484226 edel = -0.238406D-06 : SOLVER = SUBMAT + RMM3 KI= 30.047521607477 HA= 263.674245984439 XC= -23.851377488500 LO= -553.511923125423 NL= 17.372509096207 EW= 187.663996441574 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10038 267 1 27 ---- TOTAL ENERGY FOR 10038 -TH ITER= -78.605027522420 edel = -0.381939D-07 : SOLVER = SUBMAT + RMM3 KI= 30.047437333206 HA= 263.672355582597 XC= -23.851344926534 LO= -553.509943519744 NL= 17.372471566481 EW= 187.663996441574 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10039 267 1 28 ---- TOTAL ENERGY FOR 10039 -TH ITER= -78.605027545424 edel = -0.230039D-07 : SOLVER = SUBMAT + RMM3 KI= 30.047448206099 HA= 263.672016755621 XC= -23.851349704587 LO= -553.509619624603 NL= 17.372480380471 EW= 187.663996441574 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10040 267 1 29 ---- TOTAL ENERGY FOR 10040 -TH ITER= -78.605027557010 edel = -0.115859D-07 : SOLVER = SUBMAT + RMM3 KI= 30.047431198484 HA= 263.671962841156 XC= -23.851342226770 LO= -553.509556969550 NL= 17.372481158095 EW= 187.663996441574 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10041 267 1 30 ---- TOTAL ENERGY FOR 10041 -TH ITER= -78.605027563559 edel = -0.654858D-08 : SOLVER = SUBMAT + RMM3 KI= 30.047453910961 HA= 263.672226574908 XC= -23.851350997138 LO= -553.509851281830 NL= 17.372497787965 EW= 187.663996441574 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10042 267 1 31 ---- TOTAL ENERGY FOR 10042 -TH ITER= -78.605027566800 edel = -0.324113D-08 : SOLVER = SUBMAT + RMM3 KI= 30.047463292922 HA= 263.672349701399 XC= -23.851354173946 LO= -553.509984811137 NL= 17.372501982387 EW= 187.663996441574 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10043 267 1 32 ---- TOTAL ENERGY FOR 10043 -TH ITER= -78.605027569284 edel = -0.248382D-08 : SOLVER = SUBMAT + RMM3 KI= 30.047451298166 HA= 263.672157967798 XC= -23.851349575775 LO= -553.509779463019 NL= 17.372495761971 EW= 187.663996441574 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines (10043) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 24.26 8 1 2 8 m_XC_cal_potential 0.03400 20.12 2 2 3 11 betar_dot_Psi 0.03000 17.75 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02600 15.38 36 4 5 16 evolve_WFs_in_subspace 0.01300 7.69 2 5 6 22 m_CD_softpart 0.00700 4.14 1 6 7 12 energy_eigen_values 0.00500 2.96 2 7 8 10 modified_gram_schmidt 0.00200 1.18 2 8 9 25 m_CD_mix_pulay 0.00100 0.59 1 9 Total cputime of ( 10043 )-th iteration 0.16900 / 2178.105 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10044 267 1 33 ---- TOTAL ENERGY FOR 10044 -TH ITER= -78.605027570587 edel = -0.130284D-08 : SOLVER = SUBMAT + RMM3 KI= 30.047449926723 HA= 263.672204577844 XC= -23.851348877465 LO= -553.509825920645 NL= 17.372496281381 EW= 187.663996441574 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1303D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.975708919063D-03 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 10044 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 2 8.431552 5.390530 10.614995 0.000087 0.000000 0.000972 0.000976 !forc 2 12 5.788733 1.796843 34.237023 -0.000087 0.000000 -0.000972 0.000976 !forc 3 11 9.904851 1.796843 32.817595 0.000102 0.000000 -0.000961 0.000967 !forc 4 1 4.315434 5.390530 12.034422 -0.000102 0.000000 0.000961 0.000967 !forc 5 3 3.822063 1.796843 9.292915 -0.000023 0.000000 0.000873 0.000874 !forc 6 13 10.398222 5.390530 35.559102 0.000023 0.000000 -0.000873 0.000874 !forc 7 4 10.501881 1.796843 9.120106 -0.000018 0.000000 0.000817 0.000817 !forc 8 14 3.718404 5.390530 35.731911 0.000018 0.000000 -0.000817 0.000817 !forc 9 5 0.063825 1.796843 6.851757 -0.000024 0.000000 0.000521 0.000522 !forc 10 15 -0.124077 5.390530 38.017664 0.000024 0.000000 -0.000521 0.000522 STRESS TENSOR KI 0.0043143698 -0.0000000000 0.0000094336 -0.0000000000 0.0043409959 0.0000000000 0.0000094336 0.0000000000 0.0043935093 STRESS TENSOR G1 -0.0004285974 0.0000000000 -0.0000045820 0.0000000000 -0.0004269048 0.0000000000 -0.0000045820 0.0000000000 -0.0004389163 STRESS TENSOR G2 0.0003037357 -0.0000000000 0.0000030374 -0.0000000000 0.0003036526 -0.0000000000 0.0000030374 -0.0000000000 0.0003099567 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014617907 0.0000000000 -0.0000000000 0.0000000000 -0.0014617907 0.0000000000 0.0000000000 0.0000000000 -0.0014617907 STRESS TENSOR XC -0.0015866524 0.0000000000 -0.0000015446 0.0000000000 -0.0015850429 0.0000000000 -0.0000015446 0.0000000000 -0.0015907503 STRESS TENSOR LO -0.1156450902 0.0000000000 0.0009959923 0.0000000000 -0.1176553433 0.0000000000 0.0009959923 0.0000000000 0.1111684489 STRESS TENSOR HA 0.0556986446 -0.0000000000 -0.0003131399 -0.0000000000 0.0565377115 -0.0000000000 -0.0003131399 -0.0000000000 -0.0549831486 STRESS TENSOR NL 0.0052903112 -0.0000000000 -0.0000535148 -0.0000000000 0.0052950938 0.0000000000 -0.0000535148 0.0000000000 0.0052582897 STRESS TENSOR EW 0.0519232098 -0.0000000000 -0.0006374296 -0.0000000000 0.0530724549 -0.0000000000 -0.0006374296 -0.0000000000 -0.0642467153 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000052071 -0.0000000000 -0.0000002030 -0.0000000000 0.0000058699 -0.0000000000 -0.0000002030 -0.0000000000 -0.0000003663 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000052071 -0.0000000000 -0.0000002030 -0.0000000000 0.0000058699 -0.0000000000 -0.0000002030 -0.0000000000 -0.0000003663 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.31543396 5.39053015 12.03442233 0.3033220 0.7500000 0.2683275 !ion 2 8.43155239 5.39053015 10.61499491 0.5914217 0.7500000 0.2368047 !ion 3 3.82206284 1.79684338 9.29291504 0.2685157 0.2500000 0.2072144 !ion 4 10.50188092 1.79684338 9.12010635 0.7362569 0.2500000 0.2035444 !ion 5 0.06382464 1.79684338 6.85175732 0.0051136 0.2500000 0.1527064 !ion 6 7.00867574 1.79684338 6.17576574 0.4913667 0.2500000 0.1378292 !ion 7 -0.00063349 5.39053015 4.19926163 0.0003505 0.7500000 0.0935886 !ion 8 7.15439719 5.39053015 3.59708550 0.5013284 0.7500000 0.0803623 !ion 9 3.38195216 5.39053015 1.29732606 0.2369448 0.7500000 0.0290053 !ion 10 10.91113016 5.39053015 1.28412888 0.7641780 0.7500000 0.0289156 !ion 11 9.90485128 1.79684338 32.81759518 0.6966780 0.2500000 0.7316725 !ion 12 5.78873285 1.79684338 34.23702260 0.4085783 0.2500000 0.7631953 !ion 13 10.39822241 5.39053015 35.55910247 0.7314843 0.7500000 0.7927856 !ion 14 3.71840432 5.39053015 35.73191116 0.2637431 0.7500000 0.7964556 !ion 15 -0.12407746 5.39053015 38.01766386 -0.0051136 0.7500000 0.8472936 !ion 16 7.21160950 5.39053015 38.67625177 0.5086333 0.7500000 0.8621708 !ion 17 -0.05961934 1.79684338 40.67015955 -0.0003505 0.2500000 0.9064114 !ion 18 7.06588805 1.79684338 41.25493202 0.4986716 0.2500000 0.9196377 !ion 19 10.83833308 1.79684338 43.55469145 0.7630552 0.2500000 0.9709947 !ion 20 3.30915508 1.79684338 43.56788863 0.2358220 0.2500000 0.9710844 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.06853928 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.011048 0.022170 0.029196 0.076487 0.087876 0.104274 ik = 2 0.035081 0.048174 0.054781 0.104522 0.105875 0.135754 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.04000 8 2 3 11 betar_dot_Psi 0.03000 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02700 36 4 5 16 evolve_WFs_in_subspace 0.01600 2 5 6 26 m_Force_term_drv_of_flmt 0.01600 1 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00500 2 8 9 10 modified_gram_schmidt 0.00200 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 28 m_Force_term_Elocal_and_Epc 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303322 0.750000 0.268328 4.3154 5.3905 12.0344 1 1 1 !** 2 0.591422 0.750000 0.236805 8.4316 5.3905 10.6150 1 1 1 !** 3 0.268516 0.250000 0.207214 3.8221 1.7968 9.2929 1 1 1 !** 4 0.736257 0.250000 0.203544 10.5019 1.7968 9.1201 1 1 1 !** 5 0.005114 0.250000 0.152706 0.0638 1.7968 6.8518 1 1 1 !** 6 0.491367 0.250000 0.137829 7.0087 1.7968 6.1758 1 1 1 !** 7 0.000351 0.750000 0.093589 -0.0006 5.3905 4.1993 1 1 1 !** 8 0.501328 0.750000 0.080362 7.1544 5.3905 3.5971 1 1 1 !** 9 0.236945 0.750000 0.029005 3.3820 5.3905 1.2973 1 1 1 !** 10 0.764178 0.750000 0.028916 10.9111 5.3905 1.2841 1 1 1 !** 11 0.696678 0.250000 0.731672 9.9049 1.7968 32.8176 1 1 1 !** 12 0.408578 0.250000 0.763195 5.7887 1.7968 34.2370 1 1 1 !** 13 0.731484 0.750000 0.792786 10.3982 5.3905 35.5591 1 1 1 !** 14 0.263743 0.750000 0.796456 3.7184 5.3905 35.7319 1 1 1 !** 15 -0.005114 0.750000 0.847294 -0.1241 5.3905 38.0177 1 1 1 !** 16 0.508633 0.750000 0.862171 7.2116 5.3905 38.6763 1 1 1 !** 17 -0.000351 0.250000 0.906411 -0.0596 1.7968 40.6702 1 1 1 !** 18 0.498672 0.250000 0.919638 7.0659 1.7968 41.2549 1 1 1 !** 19 0.763055 0.250000 0.970995 10.8383 1.7968 43.5547 1 1 1 !** 20 0.235822 0.250000 0.971084 3.3092 1.7968 43.5679 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2805380640 -0.0000000000 -0.0174036719 b_vector -0.0000000000 7.1873735353 -0.0000000000 c_vector -0.0602528224 0.0000000000 44.8694211832 -- stress tensor obtained from iteration_unit_cell 267 -- -0.0000052071 -0.0000000000 -0.0000002030 -0.0000000000 0.0000058699 -0.0000000000 -0.0000002030 -0.0000000000 -0.0000003663 -- current cps and pos -- 4.3154339602 5.3905301515 12.0344223268 0.3033220059 0.7500000000 0.2683275363 8.4315523939 5.3905301515 10.6149949138 0.5914217311 0.7500000000 0.2368046555 3.8220628357 1.7968433838 9.2929150415 0.2685156587 0.2500000000 0.2072143557 10.5018809247 1.7968433838 9.1201063530 0.7362569255 0.2500000000 0.2035444115 0.0638246403 1.7968433838 6.8517573198 0.0051136470 0.2500000000 0.1527063674 7.0086757401 1.7968433838 6.1757657440 0.4913666634 0.2500000000 0.1378292201 -0.0006334851 5.3905301515 4.1992616331 0.0003505116 0.7500000000 0.0935886317 7.1543971925 5.3905301515 3.5970854955 0.5013283965 0.7500000000 0.0803623126 3.3819521589 5.3905301515 1.2973260629 0.2369448401 0.7500000000 0.0290052722 10.9111301585 5.3905301515 1.2841288838 0.7641779574 0.7500000000 0.0289156479 9.9048512814 1.7968433838 32.8175951845 0.6966779941 0.2500000000 0.7316724637 5.7887328477 1.7968433838 34.2370225975 0.4085782689 0.2500000000 0.7631953445 10.3982224060 5.3905301515 35.5591024698 0.7314843413 0.7500000000 0.7927856443 3.7184043170 5.3905301515 35.7319111583 0.2637430745 0.7500000000 0.7964555885 -0.1240774627 5.3905301515 38.0176638634 -0.0051136470 0.7500000000 0.8472936326 7.2116095016 5.3905301515 38.6762517673 0.5086333366 0.7500000000 0.8621707799 -0.0596193373 1.7968433838 40.6701595500 -0.0003505116 0.2500000000 0.9064113683 7.0658880492 1.7968433838 41.2549320157 0.4986716035 0.2500000000 0.9196376874 10.8383330827 1.7968433838 43.5546914483 0.7630551599 0.2500000000 0.9709947278 3.3091550831 1.7968433838 43.5678886275 0.2358220426 0.2500000000 0.9710843521 -- max. stress : 0.0000058699 -- -- force acting on the unit cell -- a_vector -0.0000743573 -0.0000000000 -0.0000028929 b_vector 0.0000000000 0.0000421889 0.0000000000 c_vector -0.0000087957 0.0000000000 -0.0000164229 !** WARNING dx dot dg is negative for history 5 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0015277399 0.0000000000 -0.0000329124 b_vector 0.0000000000 0.0009069730 0.0000000000 c_vector -0.0001021171 0.0000000000 -0.0042494124 max: 0.0042494124 -- new lattice -- a_vector 14.2790103242 -0.0000000000 -0.0174365842 b_vector -0.0000000000 7.1882805083 -0.0000000000 c_vector -0.0603549395 0.0000000000 44.8651717707 -- new cps and pos -- 4.3149431622 5.3912103812 12.0332721094 0.3033220059 0.7500000000 0.2683275363 8.4306246736 5.3912103812 10.6139691681 0.5914217311 0.7500000000 0.2368046555 3.8216314535 1.7970701271 9.2920256648 0.2685156587 0.2500000000 0.2072143557 10.5007353303 1.7970701271 9.1192171769 0.7362569255 0.2500000000 0.2035444115 0.0638012341 1.7970701271 6.8511082391 0.0051136470 0.2500000000 0.1527063674 7.0079109849 1.7970701271 6.1751638787 0.4913666634 0.2500000000 0.1378292201 -0.0006435776 5.3912103812 4.1988639249 0.0003505116 0.7500000000 0.0935886317 7.1536230867 5.3912103812 3.5967275030 0.5013283965 0.7500000000 0.0803623126 3.3815872069 5.3912103812 1.2971950092 0.2369448401 0.7500000000 0.0290052722 10.9099597406 5.3912103812 1.2839808584 0.7641779574 0.7500000000 0.0289156479 9.9037122224 1.7970701271 32.8144630771 0.6966779941 0.2500000000 0.7316724637 5.7880307111 1.7970701271 34.2337660184 0.4085782689 0.2500000000 0.7631953445 10.3970239312 5.3912103812 35.5557095218 0.7314843413 0.7500000000 0.7927856443 3.7179200544 5.3912103812 35.7285180096 0.2637430745 0.7500000000 0.7964555885 -0.1241561736 5.3912103812 38.0140635316 -0.0051136470 0.7500000000 0.8472936326 7.2107443998 5.3912103812 38.6725713078 0.5086333366 0.7500000000 0.8621707799 -0.0597113620 1.7970701271 40.6663078459 -0.0003505116 0.2500000000 0.9064113683 7.0650322979 1.7970701271 41.2510076835 0.4986716035 0.2500000000 0.9196376874 10.8370681777 1.7970701271 43.5505401774 0.7630551599 0.2500000000 0.9709947278 3.3086956440 1.7970701271 43.5637543281 0.2358220426 0.2500000000 0.9710843521 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4400 0.0000 0.0002 14.2790 -0.0000 -0.0604 0.0000 0.8741 0.0000 -0.0000 7.1883 0.0000 0.0006 -0.0000 0.1400 -0.0174 -0.0000 44.8652 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.27902 a2= 7.18828 a3= 44.86521 a.u. a = 90.00000 b = 90.14704 g = 90.00000 deg. axis angle 19.55786 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4400 0.0000 0.0002 14.2790 -0.0000 -0.0604 0.0000 0.8741 0.0000 -0.0000 7.1883 0.0000 0.0006 -0.0000 0.1400 -0.0174 -0.0000 44.8652 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.314943162 5.391210381 12.033272109 0.000000000 2 8.430624674 5.391210381 10.613969168 0.000000000 3 3.821631453 1.797070127 9.292025665 0.000000000 4 10.500735330 1.797070127 9.119217177 0.000000000 5 0.063801234 1.797070127 6.851108239 0.000000000 6 7.007910985 1.797070127 6.175163879 0.000000000 7 -0.000643578 5.391210381 4.198863925 0.000000000 8 7.153623087 5.391210381 3.596727503 0.000000000 9 3.381587207 5.391210381 1.297195009 0.000000000 10 10.909959741 5.391210381 1.283980858 0.000000000 11 9.903712222 1.797070127 32.814463077 0.000000000 12 5.788030711 1.797070127 34.233766018 0.000000000 13 10.397023931 5.391210381 35.555709522 0.000000000 14 3.717920054 5.391210381 35.728518010 0.000000000 15 -0.124156174 5.391210381 38.014063532 0.000000000 16 7.210744400 5.391210381 38.672571308 0.000000000 17 -0.059711362 1.797070127 40.666307846 0.000000000 18 7.065032298 1.797070127 41.251007683 0.000000000 19 10.837068178 1.797070127 43.550540177 0.000000000 20 3.308695644 1.797070127 43.563754328 0.000000000 === Symmetrized internal coordinates === 1 0.303322006 0.750000000 0.268327536 2 0.591421731 0.750000000 0.236804655 3 0.268515659 0.250000000 0.207214356 4 0.736256926 0.250000000 0.203544411 5 0.005113647 0.250000000 0.152706367 6 0.491366663 0.250000000 0.137829220 7 0.000350512 0.750000000 0.093588632 8 0.501328396 0.750000000 0.080362313 9 0.236944840 0.750000000 0.029005272 10 0.764177957 0.750000000 0.028915648 11 0.696677994 0.250000000 0.731672464 12 0.408578269 0.250000000 0.763195345 13 0.731484341 0.750000000 0.792785644 14 0.263743074 0.750000000 0.796455589 15 -0.005113647 0.750000000 0.847293633 16 0.508633337 0.750000000 0.862170780 17 -0.000350512 0.250000000 0.906411368 18 0.498671604 0.250000000 0.919637687 19 0.763055160 0.250000000 0.970994728 20 0.235822043 0.250000000 0.971084352 === Lattice parameters === a ,b ,c = 14.27902097 7.18828051 44.86521237 Bohr alpha,beta,gamma = 90.00000000 90.14704297 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 3.5941 0.0000 1.0000 0.0000 0.5000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 3.5941 -0.0000 -1.0000 -0.0000 0.5000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 58 KNXP,KNYP,KNZP = 19 10 58 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 58 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 4989 39793 39793 !pwBS kgp_reduced = 39793 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 39793 !kgp = 39793 !kgp_reduced = 39793 !|| ista_kngp, iend_kngp = 1, 1990, mp_kngp = 1990, kngp = 39793 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 774 n_rGpv = 19 10 58 mmdim = 38 20 116 !pwBS: g_list size = 38 20 116 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 145762240 235634432 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 237208256 237257792 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1099 -0.3278 0.0699 -0.2500 -0.3750 0.5000 0.5000 2 -0.1099 -0.1093 0.0699 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5001 5001 6187 !# JJT(=sum(iba)) = 9944 MEAN GRV = 3.99980653 !# pwbs kg_gamma = 0 ! iba( 1) = 4943, nbase( 4943, 1) = 6187 ! iba( 2) = 5001, nbase( 5001, 2) = 5661 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 1990, mp_kgpm = 1990, kgpm = 39793 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4943 <> !|| ik = 2 iba( 2) = 5001 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002073375836 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2073375836D-02 alf = 2.166667 aamin = 13.000000 ! kg = 39793 newldg = 13251 Ewald sum = 0.187630703408D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.83900 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 15 m_ES_Vnonlocal_W 0.04000 8 3 4 11 betar_dot_Psi 0.03600 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03200 42 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 16 evolve_WFs_in_subspace 0.01600 2 7 8 26 m_Force_term_drv_of_flmt 0.01600 1 8 9 4 m_PP_local_part 0.01300 1 9 10 12 energy_eigen_values 0.01100 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00500 4 12 13 25 m_CD_mix_pulay 0.00100 1 13 14 28 m_Force_term_Elocal_and_Epc 0.00100 1 14 15 30 m_CD_wd_chgq 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 10045 268 1 1 ---- TOTAL ENERGY FOR 10045 -TH ITER= -49.783842853970 edel = 0.288212D+02 : SOLVER = SUBMAT + PKOSUGI KI= 50.876450334083 HA= 202.917611866090 XC= -21.971940438449 LO= -486.980856712620 NL= 17.744188688762 EW= 187.630703408164 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 708, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines (10045) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05700 22.09 6 1 2 17 decide_correction_vector 0.05600 21.71 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04100 15.89 54 3 4 20 prepare_Hloc_phi 0.04000 15.50 6 4 5 15 m_ES_Vnonlocal_W 0.03900 15.12 8 5 6 11 betar_dot_Psi 0.03100 12.02 10 6 7 8 m_XC_cal_potential 0.02400 9.30 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.04 2 8 9 22 m_CD_softpart 0.00800 3.10 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.71 6 10 Total cputime of ( 10045 )-th iteration 0.25800 / 2179.574 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10046 268 1 2 ---- TOTAL ENERGY FOR 10046 -TH ITER= -76.004967291885 edel = -0.262211D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.758821176340 HA= 282.555482874627 XC= -24.261970369722 LO= -575.523019499819 NL= 20.835122518862 EW= 187.630703408164 PC= 0.000000000000 EN= -0.000107400337 PHYSICALLY CORRECT ENERGY = -76.004913591716 ### Warning(4202): Number of <> = 27, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10047 268 1 3 ---- TOTAL ENERGY FOR 10047 -TH ITER= -77.738992086046 edel = -0.173402D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.701055562683 HA= 279.677999153847 XC= -24.381090500116 LO= -572.024486235855 NL= 19.656826525230 EW= 187.630703408164 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10048 268 1 4 ---- TOTAL ENERGY FOR 10048 -TH ITER= -78.196039219837 edel = -0.457047D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.216230089800 HA= 277.043425713634 XC= -24.273468910089 LO= -568.712855575527 NL= 18.899926054180 EW= 187.630703408164 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10049 268 1 5 ---- TOTAL ENERGY FOR 10049 -TH ITER= -78.438988985291 edel = -0.242950D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.326157025401 HA= 273.402363595919 XC= -23.958816273749 LO= -563.484239149483 NL= 17.644842408456 EW= 187.630703408164 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10050 268 1 6 ---- TOTAL ENERGY FOR 10050 -TH ITER= -78.463800387423 edel = -0.248114D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.338802295956 HA= 272.973746382261 XC= -23.961448968447 LO= -563.057567766123 NL= 17.611964260765 EW= 187.630703408164 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10051 268 1 7 ---- TOTAL ENERGY FOR 10051 -TH ITER= -78.522557328020 edel = -0.587569D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.300622264322 HA= 270.854110513039 XC= -23.948942458860 LO= -560.838046727972 NL= 17.478995673286 EW= 187.630703408164 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10052 268 1 8 ---- TOTAL ENERGY FOR 10052 -TH ITER= -78.543669069897 edel = -0.211117D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.233238752511 HA= 269.877584715131 XC= -23.924424535897 LO= -559.786065284227 NL= 17.425293874421 EW= 187.630703408164 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 253, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10053 268 1 9 ---- TOTAL ENERGY FOR 10053 -TH ITER= -78.587920400669 edel = -0.442513D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.157652287676 HA= 266.762650195444 XC= -23.895253530393 LO= -556.664392227428 NL= 17.420719465868 EW= 187.630703408164 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1185, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10054 268 1 10 ---- TOTAL ENERGY FOR 10054 -TH ITER= -78.595423736712 edel = -0.750334D-02 : SOLVER = SUBMAT + PKOSUGI KI= 30.129717369195 HA= 265.776385913678 XC= -23.885226156039 LO= -555.653297218191 NL= 17.406292946480 EW= 187.630703408164 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3004, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10055 268 1 11 ---- TOTAL ENERGY FOR 10055 -TH ITER= -78.600033388213 edel = -0.460965D-02 : SOLVER = SUBMAT + RMM3 KI= 30.112575274139 HA= 265.237944945920 XC= -23.877369636060 LO= -555.103624805443 NL= 17.399737425068 EW= 187.630703408164 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3341, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines (10055) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03900 24.38 8 1 2 11 betar_dot_Psi 0.03000 18.75 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 17.50 36 3 4 8 m_XC_cal_potential 0.02400 15.00 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.75 2 5 6 22 m_CD_softpart 0.00700 4.38 1 6 7 12 energy_eigen_values 0.00500 3.12 2 7 8 10 modified_gram_schmidt 0.00300 1.88 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 10055 )-th iteration 0.16000 / 2182.063 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10056 268 1 12 ---- TOTAL ENERGY FOR 10056 -TH ITER= -78.602317791780 edel = -0.228440D-02 : SOLVER = SUBMAT + RMM3 KI= 30.099440812526 HA= 264.720679701291 XC= -23.872302084020 LO= -554.576893312924 NL= 17.396053683182 EW= 187.630703408164 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3779, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10057 268 1 13 ---- TOTAL ENERGY FOR 10057 -TH ITER= -78.604237068668 edel = -0.191928D-02 : SOLVER = SUBMAT + RMM3 KI= 30.078604439932 HA= 263.995934158185 XC= -23.862787794069 LO= -553.840653781627 NL= 17.393962500748 EW= 187.630703408164 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3964, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10058 268 1 14 ---- TOTAL ENERGY FOR 10058 -TH ITER= -78.604667771780 edel = -0.430703D-03 : SOLVER = SUBMAT + RMM3 KI= 30.072924461857 HA= 263.806168366249 XC= -23.860527457312 LO= -553.639224546729 NL= 17.385287995990 EW= 187.630703408164 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1929, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10059 268 1 15 ---- TOTAL ENERGY FOR 10059 -TH ITER= -78.604686064520 edel = -0.182927D-04 : SOLVER = SUBMAT + RMM3 KI= 30.067778732927 HA= 264.037809826676 XC= -23.858622656912 LO= -553.864147197215 NL= 17.381791821840 EW= 187.630703408164 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1322, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10060 268 1 16 ---- TOTAL ENERGY FOR 10060 -TH ITER= -78.604965533272 edel = -0.279469D-03 : SOLVER = SUBMAT + RMM3 KI= 30.051647447249 HA= 263.754312880546 XC= -23.852741661896 LO= -553.560663759550 NL= 17.371776152215 EW= 187.630703408164 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10061 268 1 17 ---- TOTAL ENERGY FOR 10061 -TH ITER= -78.605013348514 edel = -0.478152D-04 : SOLVER = SUBMAT + RMM3 KI= 30.048384687302 HA= 263.699663756640 XC= -23.851796118148 LO= -553.501703451055 NL= 17.369734368582 EW= 187.630703408164 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10062 268 1 18 ---- TOTAL ENERGY FOR 10062 -TH ITER= -78.605031500764 edel = -0.181523D-04 : SOLVER = SUBMAT + RMM3 KI= 30.047710213730 HA= 263.658181121086 XC= -23.851596458322 LO= -553.461089793867 NL= 17.371060008444 EW= 187.630703408164 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines (10062) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 24.12 8 1 2 11 betar_dot_Psi 0.03200 18.82 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02600 15.29 36 3 4 8 m_XC_cal_potential 0.02300 13.53 2 4 5 16 evolve_WFs_in_subspace 0.01300 7.65 2 5 6 22 m_CD_softpart 0.01000 5.88 1 6 7 10 modified_gram_schmidt 0.00600 3.53 2 7 8 12 energy_eigen_values 0.00400 2.35 2 8 9 23 m_CD_hardpart 0.00100 0.59 1 9 10 25 m_CD_mix_pulay 0.00100 0.59 1 10 Total cputime of ( 10062 )-th iteration 0.17000 / 2183.191 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10063 268 1 19 ---- TOTAL ENERGY FOR 10063 -TH ITER= -78.605036740241 edel = -0.523948D-05 : SOLVER = SUBMAT + RMM3 KI= 30.048028637116 HA= 263.612401200739 XC= -23.851572158255 LO= -553.417290353740 NL= 17.372692525734 EW= 187.630703408164 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines (10063) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.00 8 1 2 11 betar_dot_Psi 0.03100 19.37 10 2 3 13 m_ES_WF_in_Rspace(1) 0.03000 18.75 36 3 4 8 m_XC_cal_potential 0.02300 14.37 2 4 5 16 evolve_WFs_in_subspace 0.01200 7.50 2 5 6 22 m_CD_softpart 0.00700 4.38 1 6 7 12 energy_eigen_values 0.00500 3.12 2 7 8 10 modified_gram_schmidt 0.00200 1.25 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 10 25 m_CD_mix_pulay 0.00100 0.62 1 10 Total cputime of ( 10063 )-th iteration 0.16000 / 2183.351 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10064 268 1 20 ---- TOTAL ENERGY FOR 10064 -TH ITER= -78.605037869680 edel = -0.112944D-05 : SOLVER = SUBMAT + RMM3 KI= 30.047972507757 HA= 263.607851825065 XC= -23.851571940710 LO= -553.412462018107 NL= 17.372468348151 EW= 187.630703408164 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10065 268 1 21 ---- TOTAL ENERGY FOR 10065 -TH ITER= -78.605041397907 edel = -0.352823D-05 : SOLVER = SUBMAT + RMM3 KI= 30.048354255650 HA= 263.629047346979 XC= -23.851709204831 LO= -553.434025589329 NL= 17.372588385459 EW= 187.630703408164 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10066 268 1 22 ---- TOTAL ENERGY FOR 10066 -TH ITER= -78.605042162987 edel = -0.765081D-06 : SOLVER = SUBMAT + RMM3 KI= 30.048591874598 HA= 263.638409132211 XC= -23.851789305482 LO= -553.443659425835 NL= 17.372702153357 EW= 187.630703408164 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10067 268 1 23 ---- TOTAL ENERGY FOR 10067 -TH ITER= -78.605042369699 edel = -0.206712D-06 : SOLVER = SUBMAT + RMM3 KI= 30.048595879486 HA= 263.642924714818 XC= -23.851790042084 LO= -553.448151060814 NL= 17.372674730730 EW= 187.630703408164 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10068 268 1 24 ---- TOTAL ENERGY FOR 10068 -TH ITER= -78.605042483335 edel = -0.113636D-06 : SOLVER = SUBMAT + RMM3 KI= 30.048506187662 HA= 263.643729091233 XC= -23.851759984486 LO= -553.448840928644 NL= 17.372619742736 EW= 187.630703408164 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10069 268 1 25 ---- TOTAL ENERGY FOR 10069 -TH ITER= -78.605042588101 edel = -0.104766D-06 : SOLVER = SUBMAT + RMM3 KI= 30.048356596507 HA= 263.639636849959 XC= -23.851702445178 LO= -553.444590121271 NL= 17.372553123717 EW= 187.630703408164 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10070 268 1 26 ---- TOTAL ENERGY FOR 10070 -TH ITER= -78.605042626838 edel = -0.387368D-07 : SOLVER = SUBMAT + RMM3 KI= 30.048347237539 HA= 263.640214368582 XC= -23.851700636947 LO= -553.445176673459 NL= 17.372569669282 EW= 187.630703408164 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10071 268 1 27 ---- TOTAL ENERGY FOR 10071 -TH ITER= -78.605042641165 edel = -0.143270D-07 : SOLVER = SUBMAT + RMM3 KI= 30.048365986525 HA= 263.640674149364 XC= -23.851706850064 LO= -553.445657785903 NL= 17.372578450749 EW= 187.630703408164 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10072 268 1 28 ---- TOTAL ENERGY FOR 10072 -TH ITER= -78.605042650423 edel = -0.925809D-08 : SOLVER = SUBMAT + RMM3 KI= 30.048374774386 HA= 263.640321122721 XC= -23.851709861466 LO= -553.445320716394 NL= 17.372588622166 EW= 187.630703408164 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10073 268 1 29 ---- TOTAL ENERGY FOR 10073 -TH ITER= -78.605042654469 edel = -0.404567D-08 : SOLVER = SUBMAT + RMM3 KI= 30.048354804853 HA= 263.639699575687 XC= -23.851701998637 LO= -553.444675774815 NL= 17.372577330278 EW= 187.630703408164 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10074 268 1 30 ---- TOTAL ENERGY FOR 10074 -TH ITER= -78.605042656615 edel = -0.214639D-08 : SOLVER = SUBMAT + RMM3 KI= 30.048353347247 HA= 263.639816567109 XC= -23.851701651319 LO= -553.444790132990 NL= 17.372575805174 EW= 187.630703408164 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10075 268 1 31 ---- TOTAL ENERGY FOR 10075 -TH ITER= -78.605042657844 edel = -0.122910D-08 : SOLVER = SUBMAT + RMM3 KI= 30.048354468309 HA= 263.639779370824 XC= -23.851701822976 LO= -553.444756009726 NL= 17.372577927561 EW= 187.630703408164 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1229D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 10075 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 2 8.430625 5.391210 10.613969 0.000126 0.000000 0.000969 0.000978 !forc 2 12 5.788031 1.797070 34.233766 -0.000126 0.000000 -0.000969 0.000978 !forc 3 11 9.903712 1.797070 32.814463 0.000127 0.000000 -0.000964 0.000972 !forc 4 1 4.314943 5.391210 12.033272 -0.000127 0.000000 0.000964 0.000972 !forc 5 3 3.821631 1.797070 9.292026 -0.000026 0.000000 0.000919 0.000919 !forc 6 13 10.397024 5.391210 35.555710 0.000026 0.000000 -0.000919 0.000919 !forc 7 4 10.500735 1.797070 9.119217 -0.000034 0.000000 0.000852 0.000853 !forc 8 14 3.717920 5.391210 35.728518 0.000034 0.000000 -0.000852 0.000853 !forc 9 5 0.063801 1.797070 6.851108 -0.000026 0.000000 0.000486 0.000487 !forc 10 15 -0.124156 5.391210 38.014064 0.000026 0.000000 -0.000486 0.000487 STRESS TENSOR KI 0.0043150274 0.0000000000 0.0000094478 0.0000000000 0.0043411194 0.0000000000 0.0000094478 0.0000000000 0.0043941066 STRESS TENSOR G1 -0.0004286234 -0.0000000000 -0.0000045816 -0.0000000000 -0.0004269379 -0.0000000000 -0.0000045816 -0.0000000000 -0.0004389595 STRESS TENSOR G2 0.0003037530 0.0000000000 0.0000030371 0.0000000000 0.0003036762 0.0000000000 0.0000030371 0.0000000000 0.0003099865 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014619238 -0.0000000000 0.0000000000 -0.0000000000 -0.0014619238 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014619238 STRESS TENSOR XC -0.0015867942 -0.0000000000 -0.0000015444 -0.0000000000 -0.0015851855 -0.0000000000 -0.0000015444 -0.0000000000 -0.0015908968 STRESS TENSOR LO -0.1156423016 -0.0000000000 0.0009964588 -0.0000000000 -0.1176488175 -0.0000000000 0.0009964588 -0.0000000000 0.1111639951 STRESS TENSOR HA 0.0556964183 0.0000000000 -0.0003133652 0.0000000000 0.0565346454 0.0000000000 -0.0003133652 0.0000000000 -0.0549806233 STRESS TENSOR NL 0.0052910387 0.0000000000 -0.0000535172 0.0000000000 0.0052953947 0.0000000000 -0.0000535172 0.0000000000 0.0052587432 STRESS TENSOR EW 0.0519219092 0.0000000000 -0.0006376911 0.0000000000 0.0530683406 0.0000000000 -0.0006376911 0.0000000000 -0.0642454525 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000047023 0.0000000000 -0.0000002113 0.0000000000 0.0000054971 -0.0000000000 -0.0000002113 -0.0000000000 -0.0000001276 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000047023 0.0000000000 -0.0000002113 0.0000000000 0.0000054971 -0.0000000000 -0.0000002113 -0.0000000000 -0.0000001276 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.31494316 5.39121038 12.03327211 0.3033220 0.7500000 0.2683275 !ion 2 8.43062467 5.39121038 10.61396917 0.5914217 0.7500000 0.2368047 !ion 3 3.82163145 1.79707013 9.29202566 0.2685157 0.2500000 0.2072144 !ion 4 10.50073533 1.79707013 9.11921718 0.7362569 0.2500000 0.2035444 !ion 5 0.06380123 1.79707013 6.85110824 0.0051136 0.2500000 0.1527064 !ion 6 7.00791098 1.79707013 6.17516388 0.4913667 0.2500000 0.1378292 !ion 7 -0.00064358 5.39121038 4.19886392 0.0003505 0.7500000 0.0935886 !ion 8 7.15362309 5.39121038 3.59672750 0.5013284 0.7500000 0.0803623 !ion 9 3.38158721 5.39121038 1.29719501 0.2369448 0.7500000 0.0290053 !ion 10 10.90995974 5.39121038 1.28398086 0.7641780 0.7500000 0.0289156 !ion 11 9.90371222 1.79707013 32.81446308 0.6966780 0.2500000 0.7316725 !ion 12 5.78803071 1.79707013 34.23376602 0.4085783 0.2500000 0.7631953 !ion 13 10.39702393 5.39121038 35.55570952 0.7314843 0.7500000 0.7927856 !ion 14 3.71792005 5.39121038 35.72851801 0.2637431 0.7500000 0.7964556 !ion 15 -0.12415617 5.39121038 38.01406353 -0.0051136 0.7500000 0.8472936 !ion 16 7.21074440 5.39121038 38.67257131 0.5086333 0.7500000 0.8621708 !ion 17 -0.05971136 1.79707013 40.66630785 -0.0003505 0.2500000 0.9064114 !ion 18 7.06503230 1.79707013 41.25100768 0.4986716 0.2500000 0.9196377 !ion 19 10.83706818 1.79707013 43.55054018 0.7630552 0.2500000 0.9709947 !ion 20 3.30869564 1.79707013 43.56375433 0.2358220 0.2500000 0.9710844 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05979307 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.011068 0.022183 0.029216 0.076510 0.087907 0.104300 ik = 2 0.035100 0.048192 0.054797 0.104524 0.105868 0.135727 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.04000 8 2 3 11 betar_dot_Psi 0.03200 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02800 36 4 5 26 m_Force_term_drv_of_flmt 0.01500 1 5 6 16 evolve_WFs_in_subspace 0.01300 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00500 2 8 9 10 modified_gram_schmidt 0.00300 2 9 10 25 m_CD_mix_pulay 0.00200 1 10 11 28 m_Force_term_Elocal_and_Epc 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303322 0.750000 0.268328 4.3149 5.3912 12.0333 1 1 1 !** 2 0.591422 0.750000 0.236805 8.4306 5.3912 10.6140 1 1 1 !** 3 0.268516 0.250000 0.207214 3.8216 1.7971 9.2920 1 1 1 !** 4 0.736257 0.250000 0.203544 10.5007 1.7971 9.1192 1 1 1 !** 5 0.005114 0.250000 0.152706 0.0638 1.7971 6.8511 1 1 1 !** 6 0.491367 0.250000 0.137829 7.0079 1.7971 6.1752 1 1 1 !** 7 0.000351 0.750000 0.093589 -0.0006 5.3912 4.1989 1 1 1 !** 8 0.501328 0.750000 0.080362 7.1536 5.3912 3.5967 1 1 1 !** 9 0.236945 0.750000 0.029005 3.3816 5.3912 1.2972 1 1 1 !** 10 0.764178 0.750000 0.028916 10.9100 5.3912 1.2840 1 1 1 !** 11 0.696678 0.250000 0.731672 9.9037 1.7971 32.8145 1 1 1 !** 12 0.408578 0.250000 0.763195 5.7880 1.7971 34.2338 1 1 1 !** 13 0.731484 0.750000 0.792786 10.3970 5.3912 35.5557 1 1 1 !** 14 0.263743 0.750000 0.796456 3.7179 5.3912 35.7285 1 1 1 !** 15 -0.005114 0.750000 0.847294 -0.1242 5.3912 38.0141 1 1 1 !** 16 0.508633 0.750000 0.862171 7.2107 5.3912 38.6726 1 1 1 !** 17 -0.000351 0.250000 0.906411 -0.0597 1.7971 40.6663 1 1 1 !** 18 0.498672 0.250000 0.919638 7.0650 1.7971 41.2510 1 1 1 !** 19 0.763055 0.250000 0.970995 10.8371 1.7971 43.5505 1 1 1 !** 20 0.235822 0.250000 0.971084 3.3087 1.7971 43.5638 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2790103242 -0.0000000000 -0.0174365842 b_vector -0.0000000000 7.1882805083 -0.0000000000 c_vector -0.0603549395 0.0000000000 44.8651717707 -- stress tensor obtained from iteration_unit_cell 268 -- -0.0000047023 0.0000000000 -0.0000002113 0.0000000000 0.0000054971 -0.0000000000 -0.0000002113 -0.0000000000 -0.0000001276 -- current cps and pos -- 4.3149431622 5.3912103812 12.0332721094 0.3033220059 0.7500000000 0.2683275363 8.4306246736 5.3912103812 10.6139691681 0.5914217311 0.7500000000 0.2368046555 3.8216314535 1.7970701271 9.2920256648 0.2685156587 0.2500000000 0.2072143557 10.5007353303 1.7970701271 9.1192171769 0.7362569255 0.2500000000 0.2035444115 0.0638012341 1.7970701271 6.8511082391 0.0051136470 0.2500000000 0.1527063674 7.0079109849 1.7970701271 6.1751638787 0.4913666634 0.2500000000 0.1378292201 -0.0006435776 5.3912103812 4.1988639249 0.0003505116 0.7500000000 0.0935886317 7.1536230867 5.3912103812 3.5967275030 0.5013283965 0.7500000000 0.0803623126 3.3815872069 5.3912103812 1.2971950092 0.2369448401 0.7500000000 0.0290052722 10.9099597406 5.3912103812 1.2839808584 0.7641779574 0.7500000000 0.0289156479 9.9037122224 1.7970701271 32.8144630771 0.6966779941 0.2500000000 0.7316724637 5.7880307111 1.7970701271 34.2337660184 0.4085782689 0.2500000000 0.7631953445 10.3970239312 5.3912103812 35.5557095218 0.7314843413 0.7500000000 0.7927856443 3.7179200544 5.3912103812 35.7285180096 0.2637430745 0.7500000000 0.7964555885 -0.1241561736 5.3912103812 38.0140635316 -0.0051136470 0.7500000000 0.8472936326 7.2107443998 5.3912103812 38.6725713078 0.5086333366 0.7500000000 0.8621707799 -0.0597113620 1.7970701271 40.6663078459 -0.0003505116 0.2500000000 0.9064113683 7.0650322979 1.7970701271 41.2510076835 0.4986716035 0.2500000000 0.9196376874 10.8370681777 1.7970701271 43.5505401774 0.7630551599 0.2500000000 0.9709947278 3.3086956440 1.7970701271 43.5637543281 0.2358220426 0.2500000000 0.9710843521 -- max. stress : 0.0000054971 -- -- force acting on the unit cell -- a_vector -0.0000671410 -0.0000000000 -0.0000030151 b_vector 0.0000000000 0.0000395147 0.0000000000 c_vector -0.0000091969 0.0000000000 -0.0000057107 !** WARNING dx dot dg is negative for history 4 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0012832962 0.0000000000 -0.0000306515 b_vector 0.0000000000 0.0007614123 0.0000000000 c_vector -0.0000947943 0.0000000000 -0.0032172996 max: 0.0032172996 -- new lattice -- a_vector 14.2777270280 -0.0000000000 -0.0174672357 b_vector -0.0000000000 7.1890419206 -0.0000000000 c_vector -0.0604497338 0.0000000000 44.8619544712 -- new cps and pos -- 4.3145284744 5.3917814404 12.0323995221 0.3033220059 0.7500000000 0.2683275363 8.4298432566 5.3917814404 10.6131891686 0.5914217311 0.7500000000 0.2368046555 3.8212672256 1.7972604801 9.2913507637 0.2685156587 0.2500000000 0.2072143557 10.4997711997 1.7972604801 9.1185397462 0.7362569255 0.2500000000 0.2035444115 0.0637801961 1.7972604801 6.8506167803 0.0051136470 0.2500000000 0.1527063674 7.0072673505 1.7972604801 6.1747053797 0.4913666634 0.2500000000 0.1378292201 -0.0006528990 5.3917814404 4.1985628115 0.0003505116 0.7500000000 0.0935886317 7.1529721160 5.3917814404 3.5964535869 0.5013283965 0.7500000000 0.0803623126 3.3812803870 5.3917814404 1.2970944278 0.2369448401 0.7500000000 0.0290052722 10.9089763329 5.3917814404 1.2838644049 0.7641779574 0.7500000000 0.0289156479 9.9027488198 1.7972604801 32.8120877134 0.6966779941 0.2500000000 0.7316724637 5.7874340376 1.7972604801 34.2312980669 0.4085782689 0.2500000000 0.7631953445 10.3960100686 5.3917814404 35.5531364718 0.7314843413 0.7500000000 0.7927856443 3.7175060945 5.3917814404 35.7259474893 0.2637430745 0.7500000000 0.7964555885 -0.1242299299 5.3917814404 38.0113376909 -0.0051136470 0.7500000000 0.8472936326 7.2100099437 5.3917814404 38.6697818557 0.5086333366 0.7500000000 0.8621707799 -0.0597968348 1.7972604801 40.6633916597 -0.0003505116 0.2500000000 0.9064113683 7.0643051781 1.7972604801 41.2480336485 0.4986716035 0.2500000000 0.9196376874 10.8359969072 1.7972604801 43.5473928076 0.7630551599 0.2500000000 0.9709947278 3.3083009613 1.7972604801 43.5606228306 0.2358220426 0.2500000000 0.9710843521 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4401 0.0000 0.0002 14.2777 -0.0000 -0.0604 0.0000 0.8740 0.0000 -0.0000 7.1890 0.0000 0.0006 -0.0000 0.1401 -0.0175 -0.0000 44.8620 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.27774 a2= 7.18904 a3= 44.86200 a.u. a = 90.00000 b = 90.14730 g = 90.00000 deg. axis angle 19.55817 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4401 0.0000 0.0002 14.2777 -0.0000 -0.0604 0.0000 0.8740 0.0000 -0.0000 7.1890 0.0000 0.0006 -0.0000 0.1401 -0.0175 -0.0000 44.8620 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.314528474 5.391781440 12.032399522 0.000000000 2 8.429843257 5.391781440 10.613189169 0.000000000 3 3.821267226 1.797260480 9.291350764 0.000000000 4 10.499771200 1.797260480 9.118539746 0.000000000 5 0.063780196 1.797260480 6.850616780 0.000000000 6 7.007267351 1.797260480 6.174705380 0.000000000 7 -0.000652899 5.391781440 4.198562811 0.000000000 8 7.152972116 5.391781440 3.596453587 0.000000000 9 3.381280387 5.391781440 1.297094428 0.000000000 10 10.908976333 5.391781440 1.283864405 0.000000000 11 9.902748820 1.797260480 32.812087713 0.000000000 12 5.787434038 1.797260480 34.231298067 0.000000000 13 10.396010069 5.391781440 35.553136472 0.000000000 14 3.717506094 5.391781440 35.725947489 0.000000000 15 -0.124229930 5.391781440 38.011337691 0.000000000 16 7.210009944 5.391781440 38.669781856 0.000000000 17 -0.059796835 1.797260480 40.663391660 0.000000000 18 7.064305178 1.797260480 41.248033649 0.000000000 19 10.835996907 1.797260480 43.547392808 0.000000000 20 3.308300961 1.797260480 43.560622831 0.000000000 === Symmetrized internal coordinates === 1 0.303322006 0.750000000 0.268327536 2 0.591421731 0.750000000 0.236804655 3 0.268515659 0.250000000 0.207214356 4 0.736256926 0.250000000 0.203544411 5 0.005113647 0.250000000 0.152706367 6 0.491366663 0.250000000 0.137829220 7 0.000350512 0.750000000 0.093588632 8 0.501328396 0.750000000 0.080362313 9 0.236944840 0.750000000 0.029005272 10 0.764177957 0.750000000 0.028915648 11 0.696677994 0.250000000 0.731672464 12 0.408578269 0.250000000 0.763195345 13 0.731484341 0.750000000 0.792785644 14 0.263743074 0.750000000 0.796455589 15 -0.005113647 0.750000000 0.847293633 16 0.508633337 0.750000000 0.862170780 17 -0.000350512 0.250000000 0.906411368 18 0.498671604 0.250000000 0.919637687 19 0.763055160 0.250000000 0.970994728 20 0.235822043 0.250000000 0.971084352 === Lattice parameters === a ,b ,c = 14.27773771 7.18904192 44.86199520 Bohr alpha,beta,gamma = 90.00000000 90.14729886 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 3.5945 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 3.5945 -0.0000 -1.0000 -0.0000 0.5000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 58 KNXP,KNYP,KNZP = 19 10 58 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 58 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 4989 39789 39789 !pwBS kgp_reduced = 39789 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 39789 !kgp = 39789 !kgp_reduced = 39789 !|| ista_kngp, iend_kngp = 1, 1990, mp_kngp = 1990, kngp = 39789 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 774 n_rGpv = 19 10 58 mmdim = 38 20 116 !pwBS: g_list size = 38 20 116 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 207455168 235717184 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 231886208 231886336 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1099 -0.3277 0.0699 -0.2500 -0.3750 0.5000 0.5000 2 -0.1099 -0.1092 0.0699 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5001 5001 6187 !# JJT(=sum(iba)) = 9944 MEAN GRV = 3.99975852 !# pwbs kg_gamma = 0 ! iba( 1) = 4943, nbase( 4943, 1) = 6187 ! iba( 2) = 5001, nbase( 5001, 2) = 5661 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 1990, mp_kgpm = 1990, kgpm = 39789 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4943 <> !|| ik = 2 iba( 2) = 5001 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002073491279 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2073491279D-02 alf = 2.166667 aamin = 13.000000 ! kg = 39789 newldg = 13255 Ewald sum = 0.187605080413D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 14 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.83900 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 15 m_ES_Vnonlocal_W 0.04000 8 3 4 11 betar_dot_Psi 0.03800 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03300 42 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01500 1 7 8 16 evolve_WFs_in_subspace 0.01300 2 8 9 4 m_PP_local_part 0.01300 1 9 10 12 energy_eigen_values 0.01100 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00500 4 12 13 25 m_CD_mix_pulay 0.00200 1 13 14 28 m_Force_term_Elocal_and_Epc 0.00100 1 14 <> ---- iteration(total, unitcell, ionic, elelctronic) = 10076 269 1 1 ---- TOTAL ENERGY FOR 10076 -TH ITER= -49.695046941050 edel = 0.289100D+02 : SOLVER = SUBMAT + PKOSUGI KI= 50.845421268766 HA= 201.976500868301 XC= -21.963330944393 LO= -485.925539659391 NL= 17.766931799530 EW= 187.605080413386 PC= 0.000000000000 EN= -0.000110687250 PHYSICALLY CORRECT ENERGY = -49.694991597425 ### Warning(4202): Number of <> = 758, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines (10076) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05700 22.18 6 1 2 17 decide_correction_vector 0.05500 21.40 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04500 17.51 54 3 4 15 m_ES_Vnonlocal_W 0.04000 15.56 8 4 5 20 prepare_Hloc_phi 0.04000 15.56 6 5 6 11 betar_dot_Psi 0.03000 11.67 10 6 7 8 m_XC_cal_potential 0.02300 8.95 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.45 2 8 9 22 m_CD_softpart 0.00800 3.11 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.72 6 10 Total cputime of ( 10076 )-th iteration 0.25700 / 2186.581 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10077 269 1 2 ---- TOTAL ENERGY FOR 10077 -TH ITER= -75.977923548435 edel = -0.262829D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.739932813244 HA= 283.248186349898 XC= -24.273551991770 LO= -576.022903985209 NL= 20.725805551430 EW= 187.605080413386 PC= 0.000000000000 EN= -0.000472699414 PHYSICALLY CORRECT ENERGY = -75.977687198728 ### Warning(4202): Number of <> = 23, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10078 269 1 3 ---- TOTAL ENERGY FOR 10078 -TH ITER= -77.667362902273 edel = -0.168944D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.717758319780 HA= 281.414957558426 XC= -24.384854256097 LO= -573.670206595642 NL= 19.649901657874 EW= 187.605080413386 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10079 269 1 4 ---- TOTAL ENERGY FOR 10079 -TH ITER= -78.183061127736 edel = -0.515698D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.225505678084 HA= 277.363217478899 XC= -24.273382067087 LO= -569.010201828339 NL= 18.906719197322 EW= 187.605080413386 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10080 269 1 5 ---- TOTAL ENERGY FOR 10080 -TH ITER= -78.446382950058 edel = -0.263322D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.335139502483 HA= 273.087270663870 XC= -23.961343959044 LO= -563.163220737829 NL= 17.650691167077 EW= 187.605080413386 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10081 269 1 6 ---- TOTAL ENERGY FOR 10081 -TH ITER= -78.473798317861 edel = -0.274154D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.324627584691 HA= 272.566432426128 XC= -23.956460138880 LO= -562.610282010827 NL= 17.596803407641 EW= 187.605080413386 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10082 269 1 7 ---- TOTAL ENERGY FOR 10082 -TH ITER= -78.516967265093 edel = -0.431689D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.309202120130 HA= 271.056992536028 XC= -23.951781414153 LO= -561.021644780551 NL= 17.485183860067 EW= 187.605080413386 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10083 269 1 8 ---- TOTAL ENERGY FOR 10083 -TH ITER= -78.534579957732 edel = -0.176127D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.258585699365 HA= 270.302192688348 XC= -23.933349212497 LO= -560.206662485952 NL= 17.439572939618 EW= 187.605080413386 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 309, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines (10083) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06800 25.00 6 1 2 17 decide_correction_vector 0.05900 21.69 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04500 16.54 54 3 4 15 m_ES_Vnonlocal_W 0.04000 14.71 8 4 5 20 prepare_Hloc_phi 0.03900 14.34 6 5 6 11 betar_dot_Psi 0.03000 11.03 10 6 7 8 m_XC_cal_potential 0.02300 8.46 2 7 8 16 evolve_WFs_in_subspace 0.01300 4.78 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.04 6 9 10 22 m_CD_softpart 0.00800 2.94 1 10 Total cputime of ( 10083 )-th iteration 0.27200 / 2188.396 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10084 269 1 9 ---- TOTAL ENERGY FOR 10084 -TH ITER= -78.579372593450 edel = -0.447926D-01 : SOLVER = SUBMAT + RMM3 KI= 30.179343465557 HA= 267.521626232039 XC= -23.902948775258 LO= -557.400410522484 NL= 17.417936593310 EW= 187.605080413386 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1302, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines (10084) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.48 8 1 2 11 betar_dot_Psi 0.03000 19.11 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02600 16.56 36 3 4 8 m_XC_cal_potential 0.02300 14.65 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.28 2 5 6 22 m_CD_softpart 0.00700 4.46 1 6 7 12 energy_eigen_values 0.00500 3.18 2 7 8 10 modified_gram_schmidt 0.00200 1.27 2 8 9 23 m_CD_hardpart 0.00100 0.64 1 9 Total cputime of ( 10084 )-th iteration 0.15700 / 2188.553 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10085 269 1 10 ---- TOTAL ENERGY FOR 10085 -TH ITER= -78.592073956521 edel = -0.127014D-01 : SOLVER = SUBMAT + RMM3 KI= 30.132425674516 HA= 266.120567420486 XC= -23.885883230553 LO= -555.963586545956 NL= 17.399322311599 EW= 187.605080413386 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 361, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10086 269 1 11 ---- TOTAL ENERGY FOR 10086 -TH ITER= -78.591708701482 edel = 0.365255D-03 : SOLVER = SUBMAT + RMM3 KI= 30.153378091729 HA= 266.475452104917 XC= -23.892437876415 LO= -556.353993029063 NL= 17.420811593964 EW= 187.605080413386 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2690, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10087 269 1 12 ---- TOTAL ENERGY FOR 10087 -TH ITER= -78.598022631842 edel = -0.631393D-02 : SOLVER = SUBMAT + RMM3 KI= 30.129068536421 HA= 265.464901931210 XC= -23.883041085325 LO= -555.323707077071 NL= 17.409674649536 EW= 187.605080413386 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3360, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10088 269 1 13 ---- TOTAL ENERGY FOR 10088 -TH ITER= -78.603792899196 edel = -0.577027D-02 : SOLVER = SUBMAT + RMM3 KI= 30.088661527858 HA= 264.132112118304 XC= -23.866909420528 LO= -553.957882952806 NL= 17.395145414589 EW= 187.605080413386 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3854, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10089 269 1 14 ---- TOTAL ENERGY FOR 10089 -TH ITER= -78.604504357504 edel = -0.711458D-03 : SOLVER = SUBMAT + RMM3 KI= 30.066458513430 HA= 263.487569051318 XC= -23.857664222485 LO= -553.288375605208 NL= 17.382427492054 EW= 187.605080413386 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2012, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10090 269 1 15 ---- TOTAL ENERGY FOR 10090 -TH ITER= -78.604900611024 edel = -0.396254D-03 : SOLVER = SUBMAT + RMM3 KI= 30.053912200354 HA= 263.605110963078 XC= -23.853382587341 LO= -553.387824421631 NL= 17.372202821130 EW= 187.605080413386 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1782, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10091 269 1 16 ---- TOTAL ENERGY FOR 10091 -TH ITER= -78.604942593881 edel = -0.419829D-04 : SOLVER = SUBMAT + RMM3 KI= 30.049110522408 HA= 263.568998176551 XC= -23.851773613206 LO= -553.347397237220 NL= 17.371039144200 EW= 187.605080413386 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10092 269 1 17 ---- TOTAL ENERGY FOR 10092 -TH ITER= -78.604975173521 edel = -0.325796D-04 : SOLVER = SUBMAT + RMM3 KI= 30.054950889848 HA= 263.770606622838 XC= -23.854426889392 LO= -553.556160453589 NL= 17.374974243388 EW= 187.605080413386 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10093 269 1 18 ---- TOTAL ENERGY FOR 10093 -TH ITER= -78.604993813280 edel = -0.186398D-04 : SOLVER = SUBMAT + RMM3 KI= 30.052936010815 HA= 263.749951978910 XC= -23.853614791608 LO= -553.533097399254 NL= 17.373749974471 EW= 187.605080413386 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10094 269 1 19 ---- TOTAL ENERGY FOR 10094 -TH ITER= -78.605036839696 edel = -0.430264D-04 : SOLVER = SUBMAT + RMM3 KI= 30.050425953594 HA= 263.676292646481 XC= -23.852554588012 LO= -553.457686277431 NL= 17.373405012286 EW= 187.605080413386 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10095 269 1 20 ---- TOTAL ENERGY FOR 10095 -TH ITER= -78.605043149982 edel = -0.631029D-05 : SOLVER = SUBMAT + RMM3 KI= 30.048328064328 HA= 263.607529564911 XC= -23.851702524639 LO= -553.386495548988 NL= 17.372216881022 EW= 187.605080413386 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10096 269 1 21 ---- TOTAL ENERGY FOR 10096 -TH ITER= -78.605045449848 edel = -0.229987D-05 : SOLVER = SUBMAT + RMM3 KI= 30.048630386066 HA= 263.604755845923 XC= -23.851830079813 LO= -553.384167830586 NL= 17.372485815177 EW= 187.605080413386 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10097 269 1 22 ---- TOTAL ENERGY FOR 10097 -TH ITER= -78.605046154675 edel = -0.704827D-06 : SOLVER = SUBMAT + RMM3 KI= 30.048820561778 HA= 263.604380361059 XC= -23.851885065633 LO= -553.384033409430 NL= 17.372590984164 EW= 187.605080413386 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10098 269 1 23 ---- TOTAL ENERGY FOR 10098 -TH ITER= -78.605046609628 edel = -0.454953D-06 : SOLVER = SUBMAT + RMM3 KI= 30.048931931257 HA= 263.606616493390 XC= -23.851928278553 LO= -553.386396149035 NL= 17.372648979927 EW= 187.605080413386 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10099 269 1 24 ---- TOTAL ENERGY FOR 10099 -TH ITER= -78.605046876523 edel = -0.266896D-06 : SOLVER = SUBMAT + RMM3 KI= 30.049028359989 HA= 263.611596134689 XC= -23.851974065780 LO= -553.391480028746 NL= 17.372702309939 EW= 187.605080413386 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10100 269 1 25 ---- TOTAL ENERGY FOR 10100 -TH ITER= -78.605046980630 edel = -0.104107D-06 : SOLVER = SUBMAT + RMM3 KI= 30.049051514601 HA= 263.612694074602 XC= -23.851980469346 LO= -553.392620868996 NL= 17.372728355123 EW= 187.605080413386 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10101 269 1 26 ---- TOTAL ENERGY FOR 10101 -TH ITER= -78.605047063763 edel = -0.831330D-07 : SOLVER = SUBMAT + RMM3 KI= 30.049024406464 HA= 263.615779315936 XC= -23.851968019710 LO= -553.395664871079 NL= 17.372701691239 EW= 187.605080413386 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10102 269 1 27 ---- TOTAL ENERGY FOR 10102 -TH ITER= -78.605047094805 edel = -0.310423D-07 : SOLVER = SUBMAT + RMM3 KI= 30.049021378891 HA= 263.615822613243 XC= -23.851966668083 LO= -553.395705831743 NL= 17.372700999501 EW= 187.605080413386 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10103 269 1 28 ---- TOTAL ENERGY FOR 10103 -TH ITER= -78.605047110487 edel = -0.156821D-07 : SOLVER = SUBMAT + RMM3 KI= 30.049001989703 HA= 263.614923898191 XC= -23.851959195041 LO= -553.394780298639 NL= 17.372686081912 EW= 187.605080413386 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10104 269 1 29 ---- TOTAL ENERGY FOR 10104 -TH ITER= -78.605047121281 edel = -0.107939D-07 : SOLVER = SUBMAT + RMM3 KI= 30.049001088807 HA= 263.615397881184 XC= -23.851959008589 LO= -553.395253909754 NL= 17.372686413685 EW= 187.605080413386 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10105 269 1 30 ---- TOTAL ENERGY FOR 10105 -TH ITER= -78.605047125922 edel = -0.464117D-08 : SOLVER = SUBMAT + RMM3 KI= 30.049004261110 HA= 263.615280933969 XC= -23.851959970765 LO= -553.395140647263 NL= 17.372687883641 EW= 187.605080413386 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10106 269 1 31 ---- TOTAL ENERGY FOR 10106 -TH ITER= -78.605047129770 edel = -0.384701D-08 : SOLVER = SUBMAT + RMM3 KI= 30.048995297105 HA= 263.614987489623 XC= -23.851956303609 LO= -553.394838008012 NL= 17.372683981738 EW= 187.605080413386 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10107 269 1 32 ---- TOTAL ENERGY FOR 10107 -TH ITER= -78.605047131405 edel = -0.163557D-08 : SOLVER = SUBMAT + RMM3 KI= 30.048998764393 HA= 263.614923399304 XC= -23.851957555638 LO= -553.394779425669 NL= 17.372687272819 EW= 187.605080413386 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1636D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 10107 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 2 8.429843 5.391781 10.613189 0.000166 0.000000 0.000968 0.000982 !forc 2 12 5.787434 1.797260 34.231298 -0.000166 0.000000 -0.000968 0.000982 !forc 3 11 9.902749 1.797260 32.812088 0.000155 0.000000 -0.000967 0.000979 !forc 4 1 4.314528 5.391781 12.032400 -0.000155 0.000000 0.000967 0.000979 !forc 5 3 3.821267 1.797260 9.291351 -0.000033 0.000000 0.000957 0.000957 !forc 6 13 10.396010 5.391781 35.553136 0.000033 0.000000 -0.000957 0.000957 !forc 7 4 10.499771 1.797260 9.118540 -0.000046 0.000000 0.000881 0.000882 !forc 8 14 3.717506 5.391781 35.725947 0.000046 0.000000 -0.000881 0.000882 !forc 9 7 -0.000653 5.391781 4.198563 0.000015 0.000000 0.000511 0.000511 !forc 10 17 -0.059797 1.797260 40.663392 -0.000015 0.000000 -0.000511 0.000511 STRESS TENSOR KI 0.0043155353 -0.0000000000 0.0000094585 -0.0000000000 0.0043411730 -0.0000000000 0.0000094585 -0.0000000000 0.0043945515 STRESS TENSOR G1 -0.0004286417 0.0000000000 -0.0000045811 0.0000000000 -0.0004269614 -0.0000000000 -0.0000045811 -0.0000000000 -0.0004389914 STRESS TENSOR G2 0.0003037654 -0.0000000000 0.0000030369 -0.0000000000 0.0003036935 0.0000000000 0.0000030369 0.0000000000 0.0003100089 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014620225 0.0000000000 0.0000000000 0.0000000000 -0.0014620225 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014620225 STRESS TENSOR XC -0.0015868988 0.0000000000 -0.0000015443 0.0000000000 -0.0015852905 -0.0000000000 -0.0000015443 -0.0000000000 -0.0015910050 STRESS TENSOR LO -0.1156400410 0.0000000000 0.0009968975 0.0000000000 -0.1176433635 -0.0000000000 0.0009968975 -0.0000000000 0.1111602611 STRESS TENSOR HA 0.0556946314 -0.0000000000 -0.0003135776 -0.0000000000 0.0565321430 0.0000000000 -0.0003135776 0.0000000000 -0.0549785253 STRESS TENSOR NL 0.0052916050 -0.0000000000 -0.0000535183 -0.0000000000 0.0052955642 -0.0000000000 -0.0000535183 -0.0000000000 0.0052590888 STRESS TENSOR EW 0.0519208820 -0.0000000000 -0.0006379349 -0.0000000000 0.0530649364 0.0000000000 -0.0006379349 0.0000000000 -0.0642443170 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000042862 -0.0000000000 -0.0000002191 -0.0000000000 0.0000051627 -0.0000000000 -0.0000002191 -0.0000000000 0.0000000542 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000042862 -0.0000000000 -0.0000002191 -0.0000000000 0.0000051627 -0.0000000000 -0.0000002191 -0.0000000000 0.0000000542 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.31452847 5.39178144 12.03239952 0.3033220 0.7500000 0.2683275 !ion 2 8.42984326 5.39178144 10.61318917 0.5914217 0.7500000 0.2368047 !ion 3 3.82126723 1.79726048 9.29135076 0.2685157 0.2500000 0.2072144 !ion 4 10.49977120 1.79726048 9.11853975 0.7362569 0.2500000 0.2035444 !ion 5 0.06378020 1.79726048 6.85061678 0.0051136 0.2500000 0.1527064 !ion 6 7.00726735 1.79726048 6.17470538 0.4913667 0.2500000 0.1378292 !ion 7 -0.00065290 5.39178144 4.19856281 0.0003505 0.7500000 0.0935886 !ion 8 7.15297212 5.39178144 3.59645359 0.5013284 0.7500000 0.0803623 !ion 9 3.38128039 5.39178144 1.29709443 0.2369448 0.7500000 0.0290053 !ion 10 10.90897633 5.39178144 1.28386440 0.7641780 0.7500000 0.0289156 !ion 11 9.90274882 1.79726048 32.81208771 0.6966780 0.2500000 0.7316725 !ion 12 5.78743404 1.79726048 34.23129807 0.4085783 0.2500000 0.7631953 !ion 13 10.39601007 5.39178144 35.55313647 0.7314843 0.7500000 0.7927856 !ion 14 3.71750609 5.39178144 35.72594749 0.2637431 0.7500000 0.7964556 !ion 15 -0.12422993 5.39178144 38.01133769 -0.0051136 0.7500000 0.8472936 !ion 16 7.21000994 5.39178144 38.66978186 0.5086333 0.7500000 0.8621708 !ion 17 -0.05979683 1.79726048 40.66339166 -0.0003505 0.2500000 0.9064114 !ion 18 7.06430518 1.79726048 41.24803365 0.4986716 0.2500000 0.9196377 !ion 19 10.83599691 1.79726048 43.54739281 0.7630552 0.2500000 0.9709947 !ion 20 3.30830096 1.79726048 43.56062283 0.2358220 0.2500000 0.9710844 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.06171054 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.011084 0.022193 0.029231 0.076527 0.087931 0.104320 ik = 2 0.035114 0.048205 0.054809 0.104524 0.105862 0.135754 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.04200 8 2 3 11 betar_dot_Psi 0.03100 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02400 36 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01300 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00400 2 8 9 23 m_CD_hardpart 0.00100 1 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 10 modified_gram_schmidt 0.00100 2 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303322 0.750000 0.268328 4.3145 5.3918 12.0324 1 1 1 !** 2 0.591422 0.750000 0.236805 8.4298 5.3918 10.6132 1 1 1 !** 3 0.268516 0.250000 0.207214 3.8213 1.7973 9.2914 1 1 1 !** 4 0.736257 0.250000 0.203544 10.4998 1.7973 9.1185 1 1 1 !** 5 0.005114 0.250000 0.152706 0.0638 1.7973 6.8506 1 1 1 !** 6 0.491367 0.250000 0.137829 7.0073 1.7973 6.1747 1 1 1 !** 7 0.000351 0.750000 0.093589 -0.0007 5.3918 4.1986 1 1 1 !** 8 0.501328 0.750000 0.080362 7.1530 5.3918 3.5965 1 1 1 !** 9 0.236945 0.750000 0.029005 3.3813 5.3918 1.2971 1 1 1 !** 10 0.764178 0.750000 0.028916 10.9090 5.3918 1.2839 1 1 1 !** 11 0.696678 0.250000 0.731672 9.9027 1.7973 32.8121 1 1 1 !** 12 0.408578 0.250000 0.763195 5.7874 1.7973 34.2313 1 1 1 !** 13 0.731484 0.750000 0.792786 10.3960 5.3918 35.5531 1 1 1 !** 14 0.263743 0.750000 0.796456 3.7175 5.3918 35.7259 1 1 1 !** 15 -0.005114 0.750000 0.847294 -0.1242 5.3918 38.0113 1 1 1 !** 16 0.508633 0.750000 0.862171 7.2100 5.3918 38.6698 1 1 1 !** 17 -0.000351 0.250000 0.906411 -0.0598 1.7973 40.6634 1 1 1 !** 18 0.498672 0.250000 0.919638 7.0643 1.7973 41.2480 1 1 1 !** 19 0.763055 0.250000 0.970995 10.8360 1.7973 43.5474 1 1 1 !** 20 0.235822 0.250000 0.971084 3.3083 1.7973 43.5606 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2777270280 -0.0000000000 -0.0174672357 b_vector -0.0000000000 7.1890419206 -0.0000000000 c_vector -0.0604497338 0.0000000000 44.8619544712 -- stress tensor obtained from iteration_unit_cell 269 -- -0.0000042862 -0.0000000000 -0.0000002191 -0.0000000000 0.0000051627 -0.0000000000 -0.0000002191 -0.0000000000 0.0000000542 -- current cps and pos -- 4.3145284744 5.3917814404 12.0323995221 0.3033220059 0.7500000000 0.2683275363 8.4298432566 5.3917814404 10.6131891686 0.5914217311 0.7500000000 0.2368046555 3.8212672256 1.7972604801 9.2913507637 0.2685156587 0.2500000000 0.2072143557 10.4997711997 1.7972604801 9.1185397462 0.7362569255 0.2500000000 0.2035444115 0.0637801961 1.7972604801 6.8506167803 0.0051136470 0.2500000000 0.1527063674 7.0072673505 1.7972604801 6.1747053797 0.4913666634 0.2500000000 0.1378292201 -0.0006528990 5.3917814404 4.1985628115 0.0003505116 0.7500000000 0.0935886317 7.1529721160 5.3917814404 3.5964535869 0.5013283965 0.7500000000 0.0803623126 3.3812803870 5.3917814404 1.2970944278 0.2369448401 0.7500000000 0.0290052722 10.9089763329 5.3917814404 1.2838644049 0.7641779574 0.7500000000 0.0289156479 9.9027488198 1.7972604801 32.8120877134 0.6966779941 0.2500000000 0.7316724637 5.7874340376 1.7972604801 34.2312980669 0.4085782689 0.2500000000 0.7631953445 10.3960100686 5.3917814404 35.5531364718 0.7314843413 0.7500000000 0.7927856443 3.7175060945 5.3917814404 35.7259474893 0.2637430745 0.7500000000 0.7964555885 -0.1242299299 5.3917814404 38.0113376909 -0.0051136470 0.7500000000 0.8472936326 7.2100099437 5.3917814404 38.6697818557 0.5086333366 0.7500000000 0.8621707799 -0.0597968348 1.7972604801 40.6633916597 -0.0003505116 0.2500000000 0.9064113683 7.0643051781 1.7972604801 41.2480336485 0.4986716035 0.2500000000 0.9196376874 10.8359969072 1.7972604801 43.5473928076 0.7630551599 0.2500000000 0.9709947278 3.3083009613 1.7972604801 43.5606228306 0.2358220426 0.2500000000 0.9710843521 -- max. stress : 0.0000051627 -- -- force acting on the unit cell -- a_vector -0.0000611929 -0.0000000000 -0.0000031289 b_vector 0.0000000000 0.0000371149 -0.0000000000 c_vector -0.0000095691 0.0000000000 0.0000024462 !** WARNING dx dot dg is negative for history 3 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0011184936 0.0000000000 -0.0000297358 b_vector 0.0000000000 0.0006640350 0.0000000000 c_vector -0.0000917305 0.0000000000 -0.0024901516 max: 0.0024901516 -- new lattice -- a_vector 14.2766085344 -0.0000000000 -0.0174969715 b_vector -0.0000000000 7.1897059555 -0.0000000000 c_vector -0.0605414643 0.0000000000 44.8594643195 -- new cps and pos -- 4.3141645968 5.3922794667 12.0317223263 0.3033220059 0.7500000000 0.2683275363 8.4291600329 5.3922794667 10.6125819027 0.5914217311 0.7500000000 0.2368046555 3.8209478847 1.7974264889 9.2908267840 0.2685156587 0.2500000000 0.2072143557 10.4989290298 1.7974264889 9.1180109965 0.7362569255 0.2500000000 0.2035444115 0.0637604687 1.7974264889 6.8502363662 0.0051136470 0.2500000000 0.1527063674 7.0067051169 1.7974264889 6.1743475529 0.4913666634 0.2500000000 0.1378292201 -0.0006618760 5.3922794667 4.1983297512 0.0003505116 0.7500000000 0.0935886317 7.1524040117 5.3922794667 3.5962385652 0.5013283965 0.7500000000 0.0803623126 3.3810127050 5.3922794667 1.2970151545 0.2369448401 0.7500000000 0.0290052722 10.9081189523 5.3922794667 1.2837696771 0.7641779574 0.7500000000 0.0289156479 9.9019024732 1.7974264889 32.8102450217 0.6966779941 0.2500000000 0.7316724637 5.7869070371 1.7974264889 34.2293854453 0.4085782689 0.2500000000 0.7631953445 10.3951191854 5.3922794667 35.5511405640 0.7314843413 0.7500000000 0.7927856443 3.7171380403 5.3922794667 35.7239563515 0.2637430745 0.7500000000 0.7964555885 -0.1243019330 5.3922794667 38.0092279534 -0.0051136470 0.7500000000 0.8472936326 7.2093619532 5.3922794667 38.6676197952 0.5086333366 0.7500000000 0.8621707799 -0.0598795883 1.7974264889 40.6611345684 -0.0003505116 0.2500000000 0.9064113683 7.0636630583 1.7974264889 41.2457287828 0.4986716035 0.2500000000 0.9196376874 10.8350543650 1.7974264889 43.5449521935 0.7630551599 0.2500000000 0.9709947278 3.3079481177 1.7974264889 43.5581976709 0.2358220426 0.2500000000 0.9710843521 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4401 0.0000 0.0002 14.2766 -0.0000 -0.0605 0.0000 0.8739 0.0000 -0.0000 7.1897 0.0000 0.0006 -0.0000 0.1401 -0.0175 -0.0000 44.8595 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.27662 a2= 7.18971 a3= 44.85951 a.u. a = 90.00000 b = 90.14755 g = 90.00000 deg. axis angle 19.55830 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4401 0.0000 0.0002 14.2766 -0.0000 -0.0605 0.0000 0.8739 0.0000 -0.0000 7.1897 0.0000 0.0006 -0.0000 0.1401 -0.0175 -0.0000 44.8595 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.314164597 5.392279467 12.031722326 0.000000000 2 8.429160033 5.392279467 10.612581903 0.000000000 3 3.820947885 1.797426489 9.290826784 0.000000000 4 10.498929030 1.797426489 9.118010997 0.000000000 5 0.063760469 1.797426489 6.850236366 0.000000000 6 7.006705117 1.797426489 6.174347553 0.000000000 7 -0.000661876 5.392279467 4.198329751 0.000000000 8 7.152404012 5.392279467 3.596238565 0.000000000 9 3.381012705 5.392279467 1.297015155 0.000000000 10 10.908118952 5.392279467 1.283769677 0.000000000 11 9.901902473 1.797426489 32.810245022 0.000000000 12 5.786907037 1.797426489 34.229385445 0.000000000 13 10.395119185 5.392279467 35.551140564 0.000000000 14 3.717138040 5.392279467 35.723956351 0.000000000 15 -0.124301933 5.392279467 38.009227953 0.000000000 16 7.209361953 5.392279467 38.667619795 0.000000000 17 -0.059879588 1.797426489 40.661134568 0.000000000 18 7.063663058 1.797426489 41.245728783 0.000000000 19 10.835054365 1.797426489 43.544952193 0.000000000 20 3.307948118 1.797426489 43.558197671 0.000000000 === Symmetrized internal coordinates === 1 0.303322006 0.750000000 0.268327536 2 0.591421731 0.750000000 0.236804655 3 0.268515659 0.250000000 0.207214356 4 0.736256926 0.250000000 0.203544411 5 0.005113647 0.250000000 0.152706367 6 0.491366663 0.250000000 0.137829220 7 0.000350512 0.750000000 0.093588632 8 0.501328396 0.750000000 0.080362313 9 0.236944840 0.750000000 0.029005272 10 0.764177957 0.750000000 0.028915648 11 0.696677994 0.250000000 0.731672464 12 0.408578269 0.250000000 0.763195345 13 0.731484341 0.750000000 0.792785644 14 0.263743074 0.750000000 0.796455589 15 -0.005113647 0.750000000 0.847293633 16 0.508633337 0.750000000 0.862170780 17 -0.000350512 0.250000000 0.906411368 18 0.498671604 0.250000000 0.919637687 19 0.763055160 0.250000000 0.970994728 20 0.235822043 0.250000000 0.971084352 === Lattice parameters === a ,b ,c = 14.27661926 7.18970596 44.85950517 Bohr alpha,beta,gamma = 90.00000000 90.14754513 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 3.5949 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 3.5949 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 -0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 58 KNXP,KNYP,KNZP = 19 10 58 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 58 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 4989 39783 39783 !pwBS kgp_reduced = 39783 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 39783 !kgp = 39783 !kgp_reduced = 39783 !|| ista_kngp, iend_kngp = 1, 1990, mp_kngp = 1990, kngp = 39783 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 774 n_rGpv = 19 10 58 mmdim = 38 20 116 !pwBS: g_list size = 38 20 116 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 231886528 207266496 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 235707392 235705280 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1099 -0.3277 0.0699 -0.2500 -0.3750 0.5000 0.5000 2 -0.1099 -0.1092 0.0699 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5001 5001 6187 !# JJT(=sum(iba)) = 9945 MEAN GRV = 3.99988673 !# pwbs kg_gamma = 0 ! iba( 1) = 4944, nbase( 4944, 1) = 6187 ! iba( 2) = 5001, nbase( 5001, 2) = 5661 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 1990, mp_kgpm = 1990, kgpm = 39783 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4944 <> !|| ik = 2 iba( 2) = 5001 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002073577315 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2073577315D-02 alf = 2.166667 aamin = 13.000000 ! kg = 39783 newldg = 13255 Ewald sum = 0.187584808486D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 17 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.83600 1 1 2 8 m_XC_cal_potential 0.09400 4 2 3 15 m_ES_Vnonlocal_W 0.04200 8 3 4 11 betar_dot_Psi 0.03700 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03000 42 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 16 evolve_WFs_in_subspace 0.01300 2 8 9 4 m_PP_local_part 0.01300 1 9 10 12 energy_eigen_values 0.01000 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00400 4 12 13 14 m_ES_sort_eigen_values 0.00300 1 13 14 23 m_CD_hardpart 0.00100 1 14 15 25 m_CD_mix_pulay 0.00100 1 15 16 6 m_IS_structure_factor 0.00100 1 16 17 30 m_CD_wd_chgq 0.00100 1 17 <> ---- iteration(total, unitcell, ionic, elelctronic) = 10108 270 1 1 ---- TOTAL ENERGY FOR 10108 -TH ITER= -49.682737686098 edel = 0.289223D+02 : SOLVER = SUBMAT + PKOSUGI KI= 50.864564752720 HA= 201.830961715628 XC= -21.963009816046 LO= -485.793648705713 NL= 17.793585881231 EW= 187.584808486081 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 709, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines (10108) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05700 22.27 6 1 2 17 decide_correction_vector 0.05400 21.09 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 16.80 54 3 4 15 m_ES_Vnonlocal_W 0.04100 16.02 8 4 5 20 prepare_Hloc_phi 0.03900 15.23 6 5 6 11 betar_dot_Psi 0.03000 11.72 10 6 7 8 m_XC_cal_potential 0.02300 8.98 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.08 2 8 9 22 m_CD_softpart 0.00800 3.12 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.34 6 10 Total cputime of ( 10108 )-th iteration 0.25600 / 2193.512 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10109 270 1 2 ---- TOTAL ENERGY FOR 10109 -TH ITER= -75.974700567814 edel = -0.262920D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.738764459972 HA= 283.422033332064 XC= -24.274993782693 LO= -576.172329567644 NL= 20.727599769930 EW= 187.584808486081 PC= 0.000000000000 EN= -0.000583265525 PHYSICALLY CORRECT ENERGY = -75.974408935052 ### Warning(4202): Number of <> = 27, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10110 270 1 3 ---- TOTAL ENERGY FOR 10110 -TH ITER= -77.663870307873 edel = -0.168917D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.725836945128 HA= 281.434734643449 XC= -24.387215776996 LO= -573.676500779343 NL= 19.654467664320 EW= 187.584808486081 PC= 0.000000000000 EN= -0.000001490513 PHYSICALLY CORRECT ENERGY = -77.663869562617 ---- iteration(total, unitcell, ionic, elelctronic) = 10111 270 1 4 ---- TOTAL ENERGY FOR 10111 -TH ITER= -78.181711547813 edel = -0.517841D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.229912928758 HA= 277.336683142538 XC= -24.274578107199 LO= -568.966394211870 NL= 18.907856213879 EW= 187.584808486081 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10112 270 1 5 ---- TOTAL ENERGY FOR 10112 -TH ITER= -78.447579371386 edel = -0.265868D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.337616270295 HA= 273.018957807863 XC= -23.962202318032 LO= -563.078978938506 NL= 17.652219320913 EW= 187.584808486081 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10113 270 1 6 ---- TOTAL ENERGY FOR 10113 -TH ITER= -78.474811894110 edel = -0.272325D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.325021038299 HA= 272.510324934698 XC= -23.956605793537 LO= -562.534845239592 NL= 17.596484679940 EW= 187.584808486081 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10114 270 1 7 ---- TOTAL ENERGY FOR 10114 -TH ITER= -78.516378952520 edel = -0.415671D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.310284293246 HA= 271.065890545727 XC= -23.952176261790 LO= -561.011952260099 NL= 17.486766244314 EW= 187.584808486081 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10115 270 1 8 ---- TOTAL ENERGY FOR 10115 -TH ITER= -78.534341754269 edel = -0.179628D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.257891270736 HA= 270.294814918605 XC= -23.933118982021 LO= -560.178157884342 NL= 17.439420436672 EW= 187.584808486081 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 291, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10116 270 1 9 ---- TOTAL ENERGY FOR 10116 -TH ITER= -78.579439039998 edel = -0.450973D-01 : SOLVER = SUBMAT + RMM3 KI= 30.179878466048 HA= 267.502656328234 XC= -23.903237400675 LO= -557.359986806735 NL= 17.416441887049 EW= 187.584808486081 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1292, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines (10116) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.48 8 1 2 11 betar_dot_Psi 0.03100 19.75 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 17.20 36 3 4 8 m_XC_cal_potential 0.02400 15.29 2 4 5 16 evolve_WFs_in_subspace 0.01200 7.64 2 5 6 22 m_CD_softpart 0.00700 4.46 1 6 7 12 energy_eigen_values 0.00500 3.18 2 7 8 10 modified_gram_schmidt 0.00200 1.27 2 8 9 23 m_CD_hardpart 0.00100 0.64 1 9 Total cputime of ( 10116 )-th iteration 0.15700 / 2195.480 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10117 270 1 10 ---- TOTAL ENERGY FOR 10117 -TH ITER= -78.592251387508 edel = -0.128123D-01 : SOLVER = SUBMAT + RMM3 KI= 30.134326838891 HA= 266.109571596003 XC= -23.886670569559 LO= -555.933238217802 NL= 17.398950478878 EW= 187.584808486081 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 521, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10118 270 1 11 ---- TOTAL ENERGY FOR 10118 -TH ITER= -78.591866598627 edel = 0.384789D-03 : SOLVER = SUBMAT + RMM3 KI= 30.153753279391 HA= 266.422135137288 XC= -23.892409064764 LO= -556.281422643327 NL= 17.421268206704 EW= 187.584808486081 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2747, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10119 270 1 12 ---- TOTAL ENERGY FOR 10119 -TH ITER= -78.598355291486 edel = -0.648869D-02 : SOLVER = SUBMAT + RMM3 KI= 30.128500502896 HA= 265.398287047901 XC= -23.882779803297 LO= -555.236788176039 NL= 17.409616650971 EW= 187.584808486081 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3279, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10120 270 1 13 ---- TOTAL ENERGY FOR 10120 -TH ITER= -78.603763518197 edel = -0.540823D-02 : SOLVER = SUBMAT + RMM3 KI= 30.091061425618 HA= 264.155887285793 XC= -23.867809575658 LO= -553.964878909657 NL= 17.397167769626 EW= 187.584808486081 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3809, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10121 270 1 14 ---- TOTAL ENERGY FOR 10121 -TH ITER= -78.604560854566 edel = -0.797336D-03 : SOLVER = SUBMAT + RMM3 KI= 30.066926944532 HA= 263.532874621747 XC= -23.857910127807 LO= -553.313813887603 NL= 17.382553108484 EW= 187.584808486081 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2018, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10122 270 1 15 ---- TOTAL ENERGY FOR 10122 -TH ITER= -78.604910798892 edel = -0.349944D-03 : SOLVER = SUBMAT + RMM3 KI= 30.053899014095 HA= 263.579283054060 XC= -23.853453699306 LO= -553.341533122242 NL= 17.372085468421 EW= 187.584808486081 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1857, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10123 270 1 16 ---- TOTAL ENERGY FOR 10123 -TH ITER= -78.604962224536 edel = -0.514256D-04 : SOLVER = SUBMAT + RMM3 KI= 30.049647856067 HA= 263.541152674168 XC= -23.852013000549 LO= -553.299624106061 NL= 17.371065865758 EW= 187.584808486081 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10124 270 1 17 ---- TOTAL ENERGY FOR 10124 -TH ITER= -78.604992683044 edel = -0.304585D-04 : SOLVER = SUBMAT + RMM3 KI= 30.055124248255 HA= 263.747467202295 XC= -23.854493704479 LO= -553.512613918972 NL= 17.374715003777 EW= 187.584808486081 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10125 270 1 18 ---- TOTAL ENERGY FOR 10125 -TH ITER= -78.605013322348 edel = -0.206393D-04 : SOLVER = SUBMAT + RMM3 KI= 30.053230647163 HA= 263.719915304490 XC= -23.853720531541 LO= -553.482884714679 NL= 17.373637486138 EW= 187.584808486081 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10126 270 1 19 ---- TOTAL ENERGY FOR 10126 -TH ITER= -78.605050795685 edel = -0.374733D-04 : SOLVER = SUBMAT + RMM3 KI= 30.051040727322 HA= 263.656141944013 XC= -23.852785978659 LO= -553.417744266927 NL= 17.373488292484 EW= 187.584808486081 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10127 270 1 20 ---- TOTAL ENERGY FOR 10127 -TH ITER= -78.605057074525 edel = -0.627884D-05 : SOLVER = SUBMAT + RMM3 KI= 30.048995786145 HA= 263.592140843768 XC= -23.851956467172 LO= -553.351363170759 NL= 17.372317447411 EW= 187.584808486081 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10128 270 1 21 ---- TOTAL ENERGY FOR 10128 -TH ITER= -78.605059371630 edel = -0.229710D-05 : SOLVER = SUBMAT + RMM3 KI= 30.049191567548 HA= 263.587252271853 XC= -23.852045017891 LO= -553.346779896195 NL= 17.372513216974 EW= 187.584808486081 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10129 270 1 22 ---- TOTAL ENERGY FOR 10129 -TH ITER= -78.605060030685 edel = -0.659055D-06 : SOLVER = SUBMAT + RMM3 KI= 30.049383456235 HA= 263.585494534322 XC= -23.852101173451 LO= -553.345275296038 NL= 17.372629962165 EW= 187.584808486081 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10130 270 1 23 ---- TOTAL ENERGY FOR 10130 -TH ITER= -78.605060473208 edel = -0.442522D-06 : SOLVER = SUBMAT + RMM3 KI= 30.049429685113 HA= 263.586937978921 XC= -23.852120360576 LO= -553.346772807364 NL= 17.372656544618 EW= 187.584808486081 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10131 270 1 24 ---- TOTAL ENERGY FOR 10131 -TH ITER= -78.605060742250 edel = -0.269042D-06 : SOLVER = SUBMAT + RMM3 KI= 30.049533533294 HA= 263.591535141347 XC= -23.852166835695 LO= -553.351482904237 NL= 17.372711836960 EW= 187.584808486081 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10132 270 1 25 ---- TOTAL ENERGY FOR 10132 -TH ITER= -78.605060848592 edel = -0.106343D-06 : SOLVER = SUBMAT + RMM3 KI= 30.049543730963 HA= 263.592574538463 XC= -23.852169327464 LO= -553.352546153919 NL= 17.372727877284 EW= 187.584808486081 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10133 270 1 26 ---- TOTAL ENERGY FOR 10133 -TH ITER= -78.605060949342 edel = -0.100750D-06 : SOLVER = SUBMAT + RMM3 KI= 30.049535310977 HA= 263.596425985379 XC= -23.852164749611 LO= -553.356380045931 NL= 17.372714063762 EW= 187.584808486081 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10134 270 1 27 ---- TOTAL ENERGY FOR 10134 -TH ITER= -78.605060973883 edel = -0.245408D-07 : SOLVER = SUBMAT + RMM3 KI= 30.049524798101 HA= 263.595937240761 XC= -23.852159143459 LO= -553.355878548118 NL= 17.372706192750 EW= 187.584808486081 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines (10134) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 23.81 8 1 2 11 betar_dot_Psi 0.03000 17.86 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 17.26 36 3 4 8 m_XC_cal_potential 0.02400 14.29 2 4 5 16 evolve_WFs_in_subspace 0.01300 7.74 2 5 6 10 modified_gram_schmidt 0.01000 5.95 2 6 7 22 m_CD_softpart 0.00700 4.17 1 7 8 12 energy_eigen_values 0.00500 2.98 2 8 9 23 m_CD_hardpart 0.00100 0.60 1 9 10 25 m_CD_mix_pulay 0.00100 0.60 1 10 Total cputime of ( 10134 )-th iteration 0.16800 / 2198.335 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10135 270 1 28 ---- TOTAL ENERGY FOR 10135 -TH ITER= -78.605060992088 edel = -0.182048D-07 : SOLVER = SUBMAT + RMM3 KI= 30.049512561535 HA= 263.595141378180 XC= -23.852154035501 LO= -553.355065390835 NL= 17.372696008452 EW= 187.584808486081 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines (10135) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03900 24.68 8 1 2 11 betar_dot_Psi 0.03000 18.99 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 17.09 36 3 4 8 m_XC_cal_potential 0.02400 15.19 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.23 2 5 6 22 m_CD_softpart 0.00700 4.43 1 6 7 12 energy_eigen_values 0.00500 3.16 2 7 8 10 modified_gram_schmidt 0.00200 1.27 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 10 25 m_CD_mix_pulay 0.00100 0.63 1 10 Total cputime of ( 10135 )-th iteration 0.15800 / 2198.493 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10136 270 1 29 ---- TOTAL ENERGY FOR 10136 -TH ITER= -78.605061004161 edel = -0.120733D-07 : SOLVER = SUBMAT + RMM3 KI= 30.049507593782 HA= 263.595522726553 XC= -23.852151894789 LO= -553.355438253473 NL= 17.372690337684 EW= 187.584808486081 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10137 270 1 30 ---- TOTAL ENERGY FOR 10137 -TH ITER= -78.605061009812 edel = -0.565061D-08 : SOLVER = SUBMAT + RMM3 KI= 30.049514111189 HA= 263.595590011309 XC= -23.852154247151 LO= -553.355511923496 NL= 17.372692552255 EW= 187.584808486081 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10138 270 1 31 ---- TOTAL ENERGY FOR 10138 -TH ITER= -78.605061020356 edel = -0.105440D-07 : SOLVER = SUBMAT + RMM3 KI= 30.049505918081 HA= 263.595215782671 XC= -23.852150623228 LO= -553.355127955482 NL= 17.372687371522 EW= 187.584808486081 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10139 270 1 32 ---- TOTAL ENERGY FOR 10139 -TH ITER= -78.605061022072 edel = -0.171616D-08 : SOLVER = SUBMAT + RMM3 KI= 30.049507063466 HA= 263.595205205663 XC= -23.852150962712 LO= -553.355118842860 NL= 17.372688028290 EW= 187.584808486081 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1716D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 10139 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 3 3.820948 1.797426 9.290827 -0.000036 0.000000 0.000988 0.000989 !forc 2 13 10.395119 5.392279 35.551141 0.000036 0.000000 -0.000988 0.000989 !forc 3 12 5.786907 1.797426 34.229385 -0.000198 0.000000 -0.000964 0.000985 !forc 4 2 8.429160 5.392279 10.612582 0.000198 0.000000 0.000964 0.000985 !forc 5 1 4.314165 5.392279 12.031722 -0.000177 0.000000 0.000968 0.000984 !forc 6 11 9.901902 1.797426 32.810245 0.000177 0.000000 -0.000968 0.000984 !forc 7 4 10.498929 1.797426 9.118011 -0.000058 0.000000 0.000904 0.000906 !forc 8 14 3.717138 5.392279 35.723956 0.000058 0.000000 -0.000904 0.000906 !forc 9 7 -0.000662 5.392279 4.198330 0.000019 0.000000 0.000546 0.000547 !forc 10 17 -0.059880 1.797426 40.661135 -0.000019 0.000000 -0.000546 0.000547 STRESS TENSOR KI 0.0043159423 0.0000000000 0.0000094684 0.0000000000 0.0043411943 0.0000000000 0.0000094684 0.0000000000 0.0043948856 STRESS TENSOR G1 -0.0004286562 -0.0000000000 -0.0000045809 -0.0000000000 -0.0004269818 -0.0000000000 -0.0000045809 -0.0000000000 -0.0004390168 STRESS TENSOR G2 0.0003037746 0.0000000000 0.0000030367 0.0000000000 0.0003037078 0.0000000000 0.0000030367 0.0000000000 0.0003100261 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014620952 -0.0000000000 0.0000000000 -0.0000000000 -0.0014620952 -0.0000000000 0.0000000000 -0.0000000000 -0.0014620952 STRESS TENSOR XC -0.0015869768 -0.0000000000 -0.0000015441 -0.0000000000 -0.0015853692 -0.0000000000 -0.0000015441 -0.0000000000 -0.0015910859 STRESS TENSOR LO -0.1156380688 -0.0000000000 0.0009973258 -0.0000000000 -0.1176386339 -0.0000000000 0.0009973258 -0.0000000000 0.1111570217 STRESS TENSOR HA 0.0556930983 0.0000000000 -0.0003137870 0.0000000000 0.0565299799 0.0000000000 -0.0003137870 0.0000000000 -0.0549767161 STRESS TENSOR NL 0.0052920395 0.0000000000 -0.0000535163 0.0000000000 0.0052957098 0.0000000000 -0.0000535163 0.0000000000 0.0052593286 STRESS TENSOR EW 0.0519200334 0.0000000000 -0.0006381713 0.0000000000 0.0530620024 0.0000000000 -0.0006381713 0.0000000000 -0.0642432464 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000039322 0.0000000000 -0.0000002244 0.0000000000 0.0000048833 0.0000000000 -0.0000002244 0.0000000000 0.0000001875 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000039322 0.0000000000 -0.0000002244 0.0000000000 0.0000048833 0.0000000000 -0.0000002244 0.0000000000 0.0000001875 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.31416460 5.39227947 12.03172233 0.3033220 0.7500000 0.2683275 !ion 2 8.42916003 5.39227947 10.61258190 0.5914217 0.7500000 0.2368047 !ion 3 3.82094788 1.79742649 9.29082678 0.2685157 0.2500000 0.2072144 !ion 4 10.49892903 1.79742649 9.11801100 0.7362569 0.2500000 0.2035444 !ion 5 0.06376047 1.79742649 6.85023637 0.0051136 0.2500000 0.1527064 !ion 6 7.00670512 1.79742649 6.17434755 0.4913667 0.2500000 0.1378292 !ion 7 -0.00066188 5.39227947 4.19832975 0.0003505 0.7500000 0.0935886 !ion 8 7.15240401 5.39227947 3.59623857 0.5013284 0.7500000 0.0803623 !ion 9 3.38101271 5.39227947 1.29701515 0.2369448 0.7500000 0.0290053 !ion 10 10.90811895 5.39227947 1.28376968 0.7641780 0.7500000 0.0289156 !ion 11 9.90190247 1.79742649 32.81024502 0.6966780 0.2500000 0.7316725 !ion 12 5.78690704 1.79742649 34.22938545 0.4085783 0.2500000 0.7631953 !ion 13 10.39511919 5.39227947 35.55114056 0.7314843 0.7500000 0.7927856 !ion 14 3.71713804 5.39227947 35.72395635 0.2637431 0.7500000 0.7964556 !ion 15 -0.12430193 5.39227947 38.00922795 -0.0051136 0.7500000 0.8472936 !ion 16 7.20936195 5.39227947 38.66761980 0.5086333 0.7500000 0.8621708 !ion 17 -0.05987959 1.79742649 40.66113457 -0.0003505 0.2500000 0.9064114 !ion 18 7.06366306 1.79742649 41.24572878 0.4986716 0.2500000 0.9196377 !ion 19 10.83505437 1.79742649 43.54495219 0.7630552 0.2500000 0.9709947 !ion 20 3.30794812 1.79742649 43.55819767 0.2358220 0.2500000 0.9710844 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.06263083 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.011097 0.022198 0.029242 0.076541 0.087951 0.104335 ik = 2 0.035124 0.048214 0.054817 0.104523 0.105854 0.135770 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.04000 8 2 3 11 betar_dot_Psi 0.03000 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02900 36 4 5 26 m_Force_term_drv_of_flmt 0.01500 1 5 6 16 evolve_WFs_in_subspace 0.01400 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00500 2 8 9 25 m_CD_mix_pulay 0.00200 1 9 10 10 modified_gram_schmidt 0.00200 2 10 11 28 m_Force_term_Elocal_and_Epc 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303322 0.750000 0.268328 4.3142 5.3923 12.0317 1 1 1 !** 2 0.591422 0.750000 0.236805 8.4292 5.3923 10.6126 1 1 1 !** 3 0.268516 0.250000 0.207214 3.8209 1.7974 9.2908 1 1 1 !** 4 0.736257 0.250000 0.203544 10.4989 1.7974 9.1180 1 1 1 !** 5 0.005114 0.250000 0.152706 0.0638 1.7974 6.8502 1 1 1 !** 6 0.491367 0.250000 0.137829 7.0067 1.7974 6.1743 1 1 1 !** 7 0.000351 0.750000 0.093589 -0.0007 5.3923 4.1983 1 1 1 !** 8 0.501328 0.750000 0.080362 7.1524 5.3923 3.5962 1 1 1 !** 9 0.236945 0.750000 0.029005 3.3810 5.3923 1.2970 1 1 1 !** 10 0.764178 0.750000 0.028916 10.9081 5.3923 1.2838 1 1 1 !** 11 0.696678 0.250000 0.731672 9.9019 1.7974 32.8102 1 1 1 !** 12 0.408578 0.250000 0.763195 5.7869 1.7974 34.2294 1 1 1 !** 13 0.731484 0.750000 0.792786 10.3951 5.3923 35.5511 1 1 1 !** 14 0.263743 0.750000 0.796456 3.7171 5.3923 35.7240 1 1 1 !** 15 -0.005114 0.750000 0.847294 -0.1243 5.3923 38.0092 1 1 1 !** 16 0.508633 0.750000 0.862171 7.2094 5.3923 38.6676 1 1 1 !** 17 -0.000351 0.250000 0.906411 -0.0599 1.7974 40.6611 1 1 1 !** 18 0.498672 0.250000 0.919638 7.0637 1.7974 41.2457 1 1 1 !** 19 0.763055 0.250000 0.970995 10.8351 1.7974 43.5450 1 1 1 !** 20 0.235822 0.250000 0.971084 3.3079 1.7974 43.5582 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2766085344 -0.0000000000 -0.0174969715 b_vector -0.0000000000 7.1897059555 -0.0000000000 c_vector -0.0605414643 0.0000000000 44.8594643195 -- stress tensor obtained from iteration_unit_cell 270 -- -0.0000039322 0.0000000000 -0.0000002244 0.0000000000 0.0000048833 0.0000000000 -0.0000002244 0.0000000000 0.0000001875 -- current cps and pos -- 4.3141645968 5.3922794667 12.0317223263 0.3033220059 0.7500000000 0.2683275363 8.4291600329 5.3922794667 10.6125819027 0.5914217311 0.7500000000 0.2368046555 3.8209478847 1.7974264889 9.2908267840 0.2685156587 0.2500000000 0.2072143557 10.4989290298 1.7974264889 9.1180109965 0.7362569255 0.2500000000 0.2035444115 0.0637604687 1.7974264889 6.8502363662 0.0051136470 0.2500000000 0.1527063674 7.0067051169 1.7974264889 6.1743475529 0.4913666634 0.2500000000 0.1378292201 -0.0006618760 5.3922794667 4.1983297512 0.0003505116 0.7500000000 0.0935886317 7.1524040117 5.3922794667 3.5962385652 0.5013283965 0.7500000000 0.0803623126 3.3810127050 5.3922794667 1.2970151545 0.2369448401 0.7500000000 0.0290052722 10.9081189523 5.3922794667 1.2837696771 0.7641779574 0.7500000000 0.0289156479 9.9019024732 1.7974264889 32.8102450217 0.6966779941 0.2500000000 0.7316724637 5.7869070371 1.7974264889 34.2293854453 0.4085782689 0.2500000000 0.7631953445 10.3951191854 5.3922794667 35.5511405640 0.7314843413 0.7500000000 0.7927856443 3.7171380403 5.3922794667 35.7239563515 0.2637430745 0.7500000000 0.7964555885 -0.1243019330 5.3922794667 38.0092279534 -0.0051136470 0.7500000000 0.8472936326 7.2093619532 5.3922794667 38.6676197952 0.5086333366 0.7500000000 0.8621707799 -0.0598795883 1.7974264889 40.6611345684 -0.0003505116 0.2500000000 0.9064113683 7.0636630583 1.7974264889 41.2457287828 0.4986716035 0.2500000000 0.9196376874 10.8350543650 1.7974264889 43.5449521935 0.7630551599 0.2500000000 0.9709947278 3.3079481177 1.7974264889 43.5581976709 0.2358220426 0.2500000000 0.9710843521 -- max. stress : 0.0000048833 -- -- force acting on the unit cell -- a_vector -0.0000561342 -0.0000000000 -0.0000032075 b_vector 0.0000000000 0.0000351096 -0.0000000000 c_vector -0.0000098302 0.0000000000 0.0000084256 !** WARNING dx dot dg is negative for history 2 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0010567203 0.0000000000 -0.0000317870 b_vector 0.0000000000 0.0006289101 0.0000000000 c_vector -0.0000978364 0.0000000000 -0.0019958802 max: 0.0019958802 -- new lattice -- a_vector 14.2755518141 -0.0000000000 -0.0175287585 b_vector -0.0000000000 7.1903348657 -0.0000000000 c_vector -0.0606393007 0.0000000000 44.8574684394 -- new cps and pos -- 4.3138178181 5.3927511493 12.0311771350 0.3033220059 0.7500000000 0.2683275363 8.4285118975 5.3927511493 10.6120904695 0.5914217311 0.7500000000 0.2368046555 3.8206438656 1.7975837164 9.2904046737 0.2685156587 0.2500000000 0.2072143557 10.4981310981 1.7975837164 9.1175813429 0.7362569255 0.2500000000 0.2035444115 0.0637401247 1.7975837164 6.8499314200 0.0051136470 0.2500000000 0.1527063674 7.0061723950 1.7975837164 6.1740568432 0.4913666634 0.2500000000 0.1378292201 -0.0006714028 5.3927511493 4.1981429483 0.0003505116 0.7500000000 0.0935886317 7.1518663855 5.3927511493 3.5960622359 0.5013283965 0.7500000000 0.0803623126 3.3807594828 5.3927511493 1.2969497317 0.2369448401 0.7500000000 0.0290052722 10.9073086009 5.3927511493 1.2836876740 0.7641779574 0.7500000000 0.0289156479 9.9010946953 1.7975837164 32.8087625459 0.6966779941 0.2500000000 0.7316724637 5.7864006159 1.7975837164 34.2278492114 0.4085782689 0.2500000000 0.7631953445 10.3942686477 5.3927511493 35.5495350072 0.7314843413 0.7500000000 0.7927856443 3.7167814152 5.3927511493 35.7223583380 0.2637430745 0.7500000000 0.7964555885 -0.1243794254 5.3927511493 38.0075370193 -0.0051136470 0.7500000000 0.8472936326 7.2087401183 5.3927511493 38.6658828377 0.5086333366 0.7500000000 0.8621707799 -0.0599678979 1.7975837164 40.6593254910 -0.0003505116 0.2500000000 0.9064113683 7.0630461278 1.7975837164 41.2438774449 0.4986716035 0.2500000000 0.9196376874 10.8341530305 1.7975837164 43.5429899491 0.7630551599 0.2500000000 0.9709947278 3.3076039124 1.7975837164 43.5562520068 0.2358220426 0.2500000000 0.9710843521 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4401 0.0000 0.0002 14.2756 -0.0000 -0.0606 0.0000 0.8738 0.0000 -0.0000 7.1903 0.0000 0.0006 -0.0000 0.1401 -0.0175 -0.0000 44.8575 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.27556 a2= 7.19033 a3= 44.85751 a.u. a = 90.00000 b = 90.14781 g = 90.00000 deg. axis angle 19.55827 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4401 0.0000 0.0002 14.2756 -0.0000 -0.0606 0.0000 0.8738 0.0000 -0.0000 7.1903 0.0000 0.0006 -0.0000 0.1401 -0.0175 -0.0000 44.8575 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.313817818 5.392751149 12.031177135 0.000000000 2 8.428511897 5.392751149 10.612090469 0.000000000 3 3.820643866 1.797583716 9.290404674 0.000000000 4 10.498131098 1.797583716 9.117581343 0.000000000 5 0.063740125 1.797583716 6.849931420 0.000000000 6 7.006172395 1.797583716 6.174056843 0.000000000 7 -0.000671403 5.392751149 4.198142948 0.000000000 8 7.151866385 5.392751149 3.596062236 0.000000000 9 3.380759483 5.392751149 1.296949732 0.000000000 10 10.907308601 5.392751149 1.283687674 0.000000000 11 9.901094695 1.797583716 32.808762546 0.000000000 12 5.786400616 1.797583716 34.227849211 0.000000000 13 10.394268648 5.392751149 35.549535007 0.000000000 14 3.716781415 5.392751149 35.722358338 0.000000000 15 -0.124379425 5.392751149 38.007537019 0.000000000 16 7.208740118 5.392751149 38.665882838 0.000000000 17 -0.059967898 1.797583716 40.659325491 0.000000000 18 7.063046128 1.797583716 41.243877445 0.000000000 19 10.834153031 1.797583716 43.542989949 0.000000000 20 3.307603912 1.797583716 43.556252007 0.000000000 === Symmetrized internal coordinates === 1 0.303322006 0.750000000 0.268327536 2 0.591421731 0.750000000 0.236804655 3 0.268515659 0.250000000 0.207214356 4 0.736256926 0.250000000 0.203544411 5 0.005113647 0.250000000 0.152706367 6 0.491366663 0.250000000 0.137829220 7 0.000350512 0.750000000 0.093588632 8 0.501328396 0.750000000 0.080362313 9 0.236944840 0.750000000 0.029005272 10 0.764177957 0.750000000 0.028915648 11 0.696677994 0.250000000 0.731672464 12 0.408578269 0.250000000 0.763195345 13 0.731484341 0.750000000 0.792785644 14 0.263743074 0.750000000 0.796455589 15 -0.005113647 0.750000000 0.847293633 16 0.508633337 0.750000000 0.862170780 17 -0.000350512 0.250000000 0.906411368 18 0.498671604 0.250000000 0.919637687 19 0.763055160 0.250000000 0.970994728 20 0.235822043 0.250000000 0.971084352 === Lattice parameters === a ,b ,c = 14.27556258 7.19033487 44.85750943 Bohr alpha,beta,gamma = 90.00000000 90.14780632 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 3.5952 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 3.5952 -0.0000 -1.0000 -0.0000 0.5000 0.0000 -0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 58 KNXP,KNYP,KNZP = 19 10 58 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 58 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 4989 39787 39787 !pwBS kgp_reduced = 39787 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 39787 !kgp = 39787 !kgp_reduced = 39787 !|| ista_kngp, iend_kngp = 1, 1990, mp_kngp = 1990, kngp = 39787 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 774 n_rGpv = 19 10 58 mmdim = 38 20 116 !pwBS: g_list size = 38 20 116 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 237193728 235685120 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 228896256 228898432 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1099 -0.3277 0.0699 -0.2500 -0.3750 0.5000 0.5000 2 -0.1099 -0.1092 0.0699 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 5001 5001 6187 !# JJT(=sum(iba)) = 9945 MEAN GRV = 3.99980295 !# pwbs kg_gamma = 0 ! iba( 1) = 4944, nbase( 4944, 1) = 6187 ! iba( 2) = 5001, nbase( 5001, 2) = 5661 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 1990, mp_kgpm = 1990, kgpm = 39787 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4944 <> !|| ik = 2 iba( 2) = 5001 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002073641698 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2073641698D-02 alf = 2.166667 aamin = 13.000000 ! kg = 39787 newldg = 13249 Ewald sum = 0.187567958769D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.83800 1 1 2 8 m_XC_cal_potential 0.08900 4 2 3 15 m_ES_Vnonlocal_W 0.04000 8 3 4 11 betar_dot_Psi 0.03600 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03400 42 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01500 1 7 8 16 evolve_WFs_in_subspace 0.01400 2 8 9 4 m_PP_local_part 0.01400 1 9 10 12 energy_eigen_values 0.01100 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00400 4 12 13 25 m_CD_mix_pulay 0.00200 1 13 14 28 m_Force_term_Elocal_and_Epc 0.00100 1 14 15 30 m_CD_wd_chgq 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 10140 271 1 1 ---- TOTAL ENERGY FOR 10140 -TH ITER= -49.721370466450 edel = 0.288837D+02 : SOLVER = SUBMAT + PKOSUGI KI= 50.876360735581 HA= 202.581829647714 XC= -21.966829012324 LO= -486.590776809733 NL= 17.810086203240 EW= 187.567958769072 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 691, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines (10140) >> no id subroutine name time(sec) r(%) count no(2) 1 17 decide_correction_vector 0.05700 22.18 6 1 2 21 evolve_WFs_in_subspace 0.05400 21.01 6 2 3 15 m_ES_Vnonlocal_W 0.04200 16.34 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04000 15.56 54 4 5 20 prepare_Hloc_phi 0.04000 15.56 6 5 6 11 betar_dot_Psi 0.03100 12.06 10 6 7 8 m_XC_cal_potential 0.02400 9.34 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.06 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00900 3.50 6 9 10 22 m_CD_softpart 0.00700 2.72 1 10 Total cputime of ( 10140 )-th iteration 0.25700 / 2200.428 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10141 271 1 2 ---- TOTAL ENERGY FOR 10141 -TH ITER= -75.989395195574 edel = -0.262680D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.706854138582 HA= 283.340677029563 XC= -24.259373901372 LO= -576.015218392943 NL= 20.670084648257 EW= 187.567958769072 PC= 0.000000000000 EN= -0.000377486734 PHYSICALLY CORRECT ENERGY = -75.989206452208 ### Warning(4202): Number of <> = 45, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10142 271 1 3 ---- TOTAL ENERGY FOR 10142 -TH ITER= -77.547339176404 edel = -0.155794D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.686878357164 HA= 283.941906489246 XC= -24.373696323880 LO= -575.975442357959 NL= 19.605055889954 EW= 187.567958769072 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10143 271 1 4 ---- TOTAL ENERGY FOR 10143 -TH ITER= -78.174283022442 edel = -0.626944D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.243785696643 HA= 277.319858047708 XC= -24.277603217053 LO= -568.950330070211 NL= 18.922047751400 EW= 187.567958769072 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10144 271 1 5 ---- TOTAL ENERGY FOR 10144 -TH ITER= -78.445887455071 edel = -0.271604D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.410676854732 HA= 273.072859742078 XC= -23.986003015777 LO= -563.238981942876 NL= 17.727602137700 EW= 187.567958769072 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10145 271 1 6 ---- TOTAL ENERGY FOR 10145 -TH ITER= -78.483330334362 edel = -0.374429D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.326298093271 HA= 272.174772751602 XC= -23.956348223141 LO= -562.188508093837 NL= 17.592496368671 EW= 187.567958769072 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10146 271 1 7 ---- TOTAL ENERGY FOR 10146 -TH ITER= -78.518468567446 edel = -0.351382D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.297123341556 HA= 270.937999284031 XC= -23.948138329685 LO= -560.853949417879 NL= 17.480537785460 EW= 187.567958769072 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10147 271 1 8 ---- TOTAL ENERGY FOR 10147 -TH ITER= -78.524104908335 edel = -0.563634D-02 : SOLVER = SUBMAT + PKOSUGI KI= 30.287038041351 HA= 270.725064802681 XC= -23.944097371142 LO= -560.627337814572 NL= 17.467268664275 EW= 187.567958769072 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10148 271 1 9 ---- TOTAL ENERGY FOR 10148 -TH ITER= -78.552582941034 edel = -0.284780D-01 : SOLVER = SUBMAT + RMM3 KI= 30.233635406586 HA= 269.301580502592 XC= -23.922090326381 LO= -559.190081619619 NL= 17.456414326717 EW= 187.567958769072 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1636, (node 0) = 0 << CPU Time Consumption -- TOP 8 Subroutines (10148) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.16 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03000 18.87 36 2 3 11 betar_dot_Psi 0.03000 18.87 10 3 4 8 m_XC_cal_potential 0.02400 15.09 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.18 2 5 6 22 m_CD_softpart 0.00700 4.40 1 6 7 12 energy_eigen_values 0.00500 3.14 2 7 8 10 modified_gram_schmidt 0.00300 1.89 2 8 Total cputime of ( 10148 )-th iteration 0.15900 / 2202.394 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10149 271 1 10 ---- TOTAL ENERGY FOR 10149 -TH ITER= -78.580501338537 edel = -0.279184D-01 : SOLVER = SUBMAT + RMM3 KI= 30.149348277240 HA= 266.878860981293 XC= -23.889487324156 LO= -556.702549633312 NL= 17.415367591327 EW= 187.567958769072 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3091, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10150 271 1 11 ---- TOTAL ENERGY FOR 10150 -TH ITER= -78.600423977799 edel = -0.199226D-01 : SOLVER = SUBMAT + RMM3 KI= 30.105684542557 HA= 264.935649761259 XC= -23.874661517441 LO= -554.731643194652 NL= 17.396587661407 EW= 187.567958769072 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4090, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10151 271 1 12 ---- TOTAL ENERGY FOR 10151 -TH ITER= -78.602474061127 edel = -0.205008D-02 : SOLVER = SUBMAT + RMM3 KI= 30.083149400623 HA= 263.463851770350 XC= -23.866811073512 LO= -553.237763897492 NL= 17.387140969832 EW= 187.567958769072 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2369, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10152 271 1 13 ---- TOTAL ENERGY FOR 10152 -TH ITER= -78.603222639539 edel = -0.748578D-03 : SOLVER = SUBMAT + RMM3 KI= 30.097746523329 HA= 264.230381578748 XC= -23.871158731562 LO= -554.024964543084 NL= 17.396813763959 EW= 187.567958769072 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2636, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines (10152) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04400 25.14 8 1 2 11 betar_dot_Psi 0.03500 20.00 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 16.00 36 3 4 8 m_XC_cal_potential 0.02400 13.71 2 4 5 16 evolve_WFs_in_subspace 0.01300 7.43 2 5 6 22 m_CD_softpart 0.00700 4.00 1 6 7 12 energy_eigen_values 0.00500 2.86 2 7 8 10 modified_gram_schmidt 0.00200 1.14 2 8 9 25 m_CD_mix_pulay 0.00100 0.57 1 9 Total cputime of ( 10152 )-th iteration 0.17500 / 2203.049 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10153 271 1 14 ---- TOTAL ENERGY FOR 10153 -TH ITER= -78.603397911019 edel = -0.175271D-03 : SOLVER = SUBMAT + RMM3 KI= 30.083954790349 HA= 264.237184668867 XC= -23.865227619259 LO= -554.011193557850 NL= 17.383925037801 EW= 187.567958769072 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1642, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines (10153) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.79 8 1 2 11 betar_dot_Psi 0.02900 18.24 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 17.61 36 3 4 8 m_XC_cal_potential 0.02400 15.09 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.18 2 5 6 22 m_CD_softpart 0.00700 4.40 1 6 7 12 energy_eigen_values 0.00500 3.14 2 7 8 10 modified_gram_schmidt 0.00300 1.89 2 8 9 25 m_CD_mix_pulay 0.00100 0.63 1 9 Total cputime of ( 10153 )-th iteration 0.15900 / 2203.208 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10154 271 1 15 ---- TOTAL ENERGY FOR 10154 -TH ITER= -78.604751625976 edel = -0.135371D-02 : SOLVER = SUBMAT + RMM3 KI= 30.069619568270 HA= 263.880957629104 XC= -23.859896358331 LO= -553.648134204422 NL= 17.384742970332 EW= 187.567958769072 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1789, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines (10154) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 24.26 8 1 2 11 betar_dot_Psi 0.03000 17.75 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 15.98 36 3 4 8 m_XC_cal_potential 0.02300 13.61 2 4 5 16 evolve_WFs_in_subspace 0.01300 7.69 2 5 6 10 modified_gram_schmidt 0.00900 5.33 2 6 7 22 m_CD_softpart 0.00800 4.73 1 7 8 12 energy_eigen_values 0.00500 2.96 2 8 9 25 m_CD_mix_pulay 0.00100 0.59 1 9 Total cputime of ( 10154 )-th iteration 0.16900 / 2203.377 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10155 271 1 16 ---- TOTAL ENERGY FOR 10155 -TH ITER= -78.604787187386 edel = -0.355614D-04 : SOLVER = SUBMAT + RMM3 KI= 30.058970124564 HA= 263.814831450749 XC= -23.855284043119 LO= -553.570194477735 NL= 17.378930989083 EW= 187.567958769072 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 456, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines (10155) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03900 24.38 8 1 2 11 betar_dot_Psi 0.03000 18.75 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 16.88 36 3 4 8 m_XC_cal_potential 0.02400 15.00 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.12 2 5 6 22 m_CD_softpart 0.00700 4.38 1 6 7 12 energy_eigen_values 0.00500 3.12 2 7 8 10 modified_gram_schmidt 0.00400 2.50 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 10 25 m_CD_mix_pulay 0.00100 0.62 1 10 Total cputime of ( 10155 )-th iteration 0.16000 / 2203.537 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10156 271 1 17 ---- TOTAL ENERGY FOR 10156 -TH ITER= -78.604966474379 edel = -0.179287D-03 : SOLVER = SUBMAT + RMM3 KI= 30.056297609102 HA= 263.742517852658 XC= -23.854566326799 LO= -553.493851249506 NL= 17.376676871094 EW= 187.567958769072 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10157 271 1 18 ---- TOTAL ENERGY FOR 10157 -TH ITER= -78.605039137310 edel = -0.726629D-04 : SOLVER = SUBMAT + RMM3 KI= 30.050748970343 HA= 263.610401905617 XC= -23.852606517077 LO= -553.353679089720 NL= 17.372136824455 EW= 187.567958769072 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10158 271 1 19 ---- TOTAL ENERGY FOR 10158 -TH ITER= -78.605046439847 edel = -0.730254D-05 : SOLVER = SUBMAT + RMM3 KI= 30.052032028388 HA= 263.662901760219 XC= -23.853158601194 LO= -553.408034503228 NL= 17.373254106896 EW= 187.567958769072 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines (10158) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04200 25.15 8 1 2 11 betar_dot_Psi 0.03200 19.16 10 2 3 8 m_XC_cal_potential 0.03100 18.56 2 3 4 13 m_ES_WF_in_Rspace(1) 0.02300 13.77 36 4 5 16 evolve_WFs_in_subspace 0.01300 7.78 2 5 6 22 m_CD_softpart 0.00700 4.19 1 6 7 12 energy_eigen_values 0.00400 2.40 2 7 8 10 modified_gram_schmidt 0.00200 1.20 2 8 9 23 m_CD_hardpart 0.00100 0.60 1 9 10 25 m_CD_mix_pulay 0.00100 0.60 1 10 Total cputime of ( 10158 )-th iteration 0.16700 / 2204.024 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10159 271 1 20 ---- TOTAL ENERGY FOR 10159 -TH ITER= -78.605058053227 edel = -0.116134D-04 : SOLVER = SUBMAT + RMM3 KI= 30.050665782175 HA= 263.608753955084 XC= -23.852624798362 LO= -553.352610564981 NL= 17.372798803786 EW= 187.567958769072 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10160 271 1 21 ---- TOTAL ENERGY FOR 10160 -TH ITER= -78.605061897537 edel = -0.384431D-05 : SOLVER = SUBMAT + RMM3 KI= 30.050779749974 HA= 263.595999317713 XC= -23.852657217545 LO= -553.340366432514 NL= 17.373223915764 EW= 187.567958769072 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines (10160) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.62 8 1 2 11 betar_dot_Psi 0.03100 19.37 10 2 3 13 m_ES_WF_in_Rspace(1) 0.03000 18.75 36 3 4 8 m_XC_cal_potential 0.02400 15.00 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.12 2 5 6 22 m_CD_softpart 0.00700 4.38 1 6 7 12 energy_eigen_values 0.00600 3.75 2 7 8 10 modified_gram_schmidt 0.00200 1.25 2 8 9 25 m_CD_mix_pulay 0.00100 0.62 1 9 Total cputime of ( 10160 )-th iteration 0.16000 / 2204.349 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10161 271 1 22 ---- TOTAL ENERGY FOR 10161 -TH ITER= -78.605063057552 edel = -0.116001D-05 : SOLVER = SUBMAT + RMM3 KI= 30.049917923002 HA= 263.573083160000 XC= -23.852311600020 LO= -553.316467255271 NL= 17.372755945666 EW= 187.567958769072 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10162 271 1 23 ---- TOTAL ENERGY FOR 10162 -TH ITER= -78.605063444752 edel = -0.387200D-06 : SOLVER = SUBMAT + RMM3 KI= 30.049828507051 HA= 263.570171924165 XC= -23.852286456441 LO= -553.313455605686 NL= 17.372719417087 EW= 187.567958769072 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10163 271 1 24 ---- TOTAL ENERGY FOR 10163 -TH ITER= -78.605063781704 edel = -0.336952D-06 : SOLVER = SUBMAT + RMM3 KI= 30.049932305492 HA= 263.574150848920 XC= -23.852317818390 LO= -553.317576052714 NL= 17.372788165916 EW= 187.567958769072 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10164 271 1 25 ---- TOTAL ENERGY FOR 10164 -TH ITER= -78.605063979589 edel = -0.197885D-06 : SOLVER = SUBMAT + RMM3 KI= 30.049927336727 HA= 263.577067928500 XC= -23.852318853421 LO= -553.320475042254 NL= 17.372775881788 EW= 187.567958769072 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10165 271 1 26 ---- TOTAL ENERGY FOR 10165 -TH ITER= -78.605064065325 edel = -0.857360D-07 : SOLVER = SUBMAT + RMM3 KI= 30.049928184177 HA= 263.580613226510 XC= -23.852317200567 LO= -553.324013409461 NL= 17.372766364945 EW= 187.567958769072 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10166 271 1 27 ---- TOTAL ENERGY FOR 10166 -TH ITER= -78.605064113272 edel = -0.479471D-07 : SOLVER = SUBMAT + RMM3 KI= 30.049897905628 HA= 263.580576635349 XC= -23.852304677155 LO= -553.323949665013 NL= 17.372756918848 EW= 187.567958769072 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10167 271 1 28 ---- TOTAL ENERGY FOR 10167 -TH ITER= -78.605064134600 edel = -0.213279D-07 : SOLVER = SUBMAT + RMM3 KI= 30.049882724558 HA= 263.579674375742 XC= -23.852298714184 LO= -553.323032135600 NL= 17.372750845814 EW= 187.567958769072 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10168 271 1 29 ---- TOTAL ENERGY FOR 10168 -TH ITER= -78.605064148592 edel = -0.139919D-07 : SOLVER = SUBMAT + RMM3 KI= 30.049862267086 HA= 263.578701865658 XC= -23.852290709501 LO= -553.322040432678 NL= 17.372744091772 EW= 187.567958769072 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10169 271 1 30 ---- TOTAL ENERGY FOR 10169 -TH ITER= -78.605064161512 edel = -0.129200D-07 : SOLVER = SUBMAT + RMM3 KI= 30.049858622631 HA= 263.578712325798 XC= -23.852289504329 LO= -553.322050938027 NL= 17.372746563345 EW= 187.567958769072 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10170 271 1 31 ---- TOTAL ENERGY FOR 10170 -TH ITER= -78.605064165924 edel = -0.441244D-08 : SOLVER = SUBMAT + RMM3 KI= 30.049860388355 HA= 263.578777609513 XC= -23.852290410583 LO= -553.322117428849 NL= 17.372746906568 EW= 187.567958769072 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10171 271 1 32 ---- TOTAL ENERGY FOR 10171 -TH ITER= -78.605064167766 edel = -0.184211D-08 : SOLVER = SUBMAT + RMM3 KI= 30.049860265389 HA= 263.578886578196 XC= -23.852290563727 LO= -553.322226938359 NL= 17.372747721663 EW= 187.567958769072 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1842D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 10171 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 3 3.820644 1.797584 9.290405 -0.000038 0.000000 0.001017 0.001018 !forc 2 13 10.394269 5.392751 35.549535 0.000038 0.000000 -0.001017 0.001018 !forc 3 11 9.901095 1.797584 32.808763 0.000198 0.000000 -0.000967 0.000987 !forc 4 1 4.313818 5.392751 12.031177 -0.000198 0.000000 0.000967 0.000987 !forc 5 12 5.786401 1.797584 34.227849 -0.000227 0.000000 -0.000961 0.000987 !forc 6 2 8.428512 5.392751 10.612090 0.000227 0.000000 0.000961 0.000987 !forc 7 4 10.498131 1.797584 9.117581 -0.000069 0.000000 0.000925 0.000928 !forc 8 14 3.716781 5.392751 35.722358 0.000069 0.000000 -0.000925 0.000928 !forc 9 7 -0.000671 5.392751 4.198143 0.000022 0.000000 0.000579 0.000580 !forc 10 17 -0.059968 1.797584 40.659325 -0.000022 0.000000 -0.000579 0.000580 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 39787 newldg = 13249 Ewald sum = 0.187349586408D+03 << CPU Time Consumption -- TOP 10 Subroutines (10171) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 19.81 8 1 2 8 m_XC_cal_potential 0.03600 17.39 3 2 3 11 betar_dot_Psi 0.03600 17.39 12 3 4 13 m_ES_WF_in_Rspace(1) 0.03400 16.43 42 4 5 26 m_Force_term_drv_of_flmt 0.01500 7.25 1 5 6 16 evolve_WFs_in_subspace 0.01300 6.28 2 6 7 12 energy_eigen_values 0.01000 4.83 4 7 8 22 m_CD_softpart 0.00700 3.38 1 8 9 10 modified_gram_schmidt 0.00400 1.93 4 9 10 25 m_CD_mix_pulay 0.00100 0.48 1 10 Total cputime of ( 10171 )-th iteration 0.20700 / 2206.155 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10172 271 2 1 ---- TOTAL ENERGY FOR 10172 -TH ITER= -78.605095468786 edel = -0.313010D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.045898337105 HA= 263.359759873353 XC= -23.850649766008 LO= -552.881165383650 NL= 17.371475062294 EW= 187.349586408120 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines (10172) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05700 22.18 6 1 2 17 decide_correction_vector 0.05600 21.79 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.34 54 3 4 15 m_ES_Vnonlocal_W 0.04100 15.95 8 4 5 20 prepare_Hloc_phi 0.03900 15.18 6 5 6 11 betar_dot_Psi 0.03000 11.67 10 6 7 8 m_XC_cal_potential 0.02300 8.95 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.06 2 8 9 22 m_CD_softpart 0.00800 3.11 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.72 6 10 Total cputime of ( 10172 )-th iteration 0.25700 / 2206.413 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10173 271 2 2 ---- TOTAL ENERGY FOR 10173 -TH ITER= -78.605095527738 edel = -0.589520D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.045820916924 HA= 263.351082951305 XC= -23.850625027817 LO= -552.872574213784 NL= 17.371613437514 EW= 187.349586408120 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10174 271 2 3 ---- TOTAL ENERGY FOR 10174 -TH ITER= -78.605095671447 edel = -0.143709D-06 : SOLVER = SUBMAT + RMM3 KI= 30.045894232274 HA= 263.353717800864 XC= -23.850655823741 LO= -552.875308111471 NL= 17.371669822506 EW= 187.349586408120 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 8 Subroutines (10174) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 25.95 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02900 18.35 36 2 3 11 betar_dot_Psi 0.02900 18.35 10 3 4 8 m_XC_cal_potential 0.02400 15.19 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.23 2 5 6 22 m_CD_softpart 0.00700 4.43 1 6 7 12 energy_eigen_values 0.00600 3.80 2 7 8 10 modified_gram_schmidt 0.00300 1.90 2 8 Total cputime of ( 10174 )-th iteration 0.15800 / 2206.829 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10175 271 2 4 ---- TOTAL ENERGY FOR 10175 -TH ITER= -78.605095773522 edel = -0.102075D-06 : SOLVER = SUBMAT + RMM3 KI= 30.045964890840 HA= 263.356828263501 XC= -23.850680800178 LO= -552.878494490075 NL= 17.371699954270 EW= 187.349586408120 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10176 271 2 5 ---- TOTAL ENERGY FOR 10176 -TH ITER= -78.605095848320 edel = -0.747985D-07 : SOLVER = SUBMAT + RMM3 KI= 30.046065165041 HA= 263.362472949635 XC= -23.850717660798 LO= -552.884266838192 NL= 17.371764127874 EW= 187.349586408120 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10177 271 2 6 ---- TOTAL ENERGY FOR 10177 -TH ITER= -78.605095844990 edel = 0.333088D-08 : SOLVER = SUBMAT + RMM3 KI= 30.046065473747 HA= 263.362460945365 XC= -23.850716988839 LO= -552.884256663293 NL= 17.371764979911 EW= 187.349586408120 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10178 271 2 7 ---- TOTAL ENERGY FOR 10178 -TH ITER= -78.605095845612 edel = -0.622251D-09 : SOLVER = SUBMAT + RMM3 KI= 30.046072118250 HA= 263.362721091012 XC= -23.850718781021 LO= -552.884528646683 NL= 17.371771964710 EW= 187.349586408120 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.6223D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.995942230002D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 10178 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 2 8.429305 5.392751 10.615453 0.000047 0.000000 0.000995 0.000996 !forc 2 12 5.785608 1.797584 34.224487 -0.000047 0.000000 -0.000995 0.000996 !forc 3 11 9.901787 1.797584 32.805377 0.000077 0.000000 -0.000938 0.000941 !forc 4 1 4.313125 5.392751 12.034563 -0.000077 0.000000 0.000938 0.000941 !forc 5 3 3.820511 1.797584 9.293965 -0.000016 0.000000 0.000824 0.000824 !forc 6 13 10.394401 5.392751 35.545974 0.000016 0.000000 -0.000824 0.000824 !forc 7 4 10.497889 1.797584 9.120820 0.000009 0.000000 0.000778 0.000778 !forc 8 14 3.717023 5.392751 35.719120 -0.000009 0.000000 -0.000778 0.000778 !forc 9 6 7.006249 1.797584 6.175326 -0.000041 0.000000 0.000571 0.000572 !forc 10 16 7.208664 5.392751 38.664614 0.000041 0.000000 -0.000571 0.000572 STRESS TENSOR KI 0.0043162160 -0.0000000000 0.0000094311 -0.0000000000 0.0043405053 -0.0000000000 0.0000094311 -0.0000000000 0.0043942141 STRESS TENSOR G1 -0.0004287217 0.0000000000 -0.0000045828 0.0000000000 -0.0004270139 0.0000000000 -0.0000045828 0.0000000000 -0.0004390416 STRESS TENSOR G2 0.0003038183 -0.0000000000 0.0000030380 -0.0000000000 0.0003037255 -0.0000000000 0.0000030380 -0.0000000000 0.0003100401 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014620316 0.0000000000 0.0000000000 0.0000000000 -0.0014620316 0.0000000000 0.0000000000 0.0000000000 -0.0014620316 STRESS TENSOR XC -0.0015869351 0.0000000000 -0.0000015448 0.0000000000 -0.0015853200 0.0000000000 -0.0000015448 0.0000000000 -0.0015910331 STRESS TENSOR LO -0.1155366002 0.0000000000 0.0009974095 0.0000000000 -0.1175418016 -0.0000000000 0.0009974095 -0.0000000000 0.1110574661 STRESS TENSOR HA 0.0556446659 -0.0000000000 -0.0003139113 -0.0000000000 0.0564812517 0.0000000000 -0.0003139113 0.0000000000 -0.0549283979 STRESS TENSOR NL 0.0052912840 -0.0000000000 -0.0000534599 -0.0000000000 0.0052959966 -0.0000000000 -0.0000534599 -0.0000000000 0.0052592686 STRESS TENSOR EW 0.0518668736 -0.0000000000 -0.0006380840 -0.0000000000 0.0530141508 0.0000000000 -0.0006380840 0.0000000000 -0.0641920561 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000044957 -0.0000000000 -0.0000001594 -0.0000000000 0.0000047828 0.0000000000 -0.0000001594 0.0000000000 -0.0000005382 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000044957 -0.0000000000 -0.0000001594 -0.0000000000 0.0000047828 0.0000000000 -0.0000001594 0.0000000000 -0.0000005382 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.31312505 5.39275115 12.03456318 0.3032738 0.7500000 0.2684030 !ion 2 8.42930472 5.39275115 10.61545311 0.5914776 0.7500000 0.2368796 !ion 3 3.82051112 1.79758372 9.29396539 0.2685067 0.2500000 0.2072937 !ion 4 10.49788904 1.79758372 9.12081952 0.7362403 0.2500000 0.2036166 !ion 5 0.06362777 1.79758372 6.85135519 0.0051059 0.2500000 0.1527381 !ion 6 7.00624869 1.79758372 6.17532558 0.4913721 0.2500000 0.1378575 !ion 7 -0.00059446 5.39275115 4.20017066 0.0003561 0.7500000 0.0936338 !ion 8 7.15174658 5.39275115 3.59792743 0.5013202 0.7500000 0.0804039 !ion 9 3.38048495 5.39275115 1.29652750 0.2369256 0.7500000 0.0289959 !ion 10 10.90748542 5.39275115 1.28341149 0.7641903 0.7500000 0.0289095 !ion 11 9.90178746 1.79758372 32.80537650 0.6967262 0.2500000 0.7315970 !ion 12 5.78560779 1.79758372 34.22448657 0.4085224 0.2500000 0.7631204 !ion 13 10.39440140 5.39275115 35.54597429 0.7314933 0.7500000 0.7927063 !ion 14 3.71702348 5.39275115 35.71912016 0.2637597 0.7500000 0.7963834 !ion 15 -0.12426707 5.39275115 38.00611325 -0.0051059 0.7500000 0.8472619 !ion 16 7.20866382 5.39275115 38.66461410 0.5086279 0.7500000 0.8621425 !ion 17 -0.06004484 1.79758372 40.65729778 -0.0003561 0.2500000 0.9063662 !ion 18 7.06316593 1.79758372 41.24201225 0.4986798 0.2500000 0.9195961 !ion 19 10.83442756 1.79758372 43.54341218 0.7630744 0.2500000 0.9710041 !ion 20 3.30742709 1.79758372 43.55652819 0.2358097 0.2500000 0.9710905 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.06197981 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.011146 0.022223 0.029253 0.076539 0.087931 0.104339 ik = 2 0.035156 0.048221 0.054826 0.104492 0.105839 0.135643 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 9 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.04100 8 2 3 13 m_ES_WF_in_Rspace(1) 0.03100 36 3 4 11 betar_dot_Psi 0.03000 10 4 5 26 m_Force_term_drv_of_flmt 0.01500 1 5 6 16 evolve_WFs_in_subspace 0.01200 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00500 2 8 9 10 modified_gram_schmidt 0.00300 2 9 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303274 0.750000 0.268403 4.3131 5.3928 12.0346 1 1 1 !** 2 0.591478 0.750000 0.236880 8.4293 5.3928 10.6155 1 1 1 !** 3 0.268507 0.250000 0.207294 3.8205 1.7976 9.2940 1 1 1 !** 4 0.736240 0.250000 0.203617 10.4979 1.7976 9.1208 1 1 1 !** 5 0.005106 0.250000 0.152738 0.0636 1.7976 6.8514 1 1 1 !** 6 0.491372 0.250000 0.137858 7.0062 1.7976 6.1753 1 1 1 !** 7 0.000356 0.750000 0.093634 -0.0006 5.3928 4.2002 1 1 1 !** 8 0.501320 0.750000 0.080404 7.1517 5.3928 3.5979 1 1 1 !** 9 0.236926 0.750000 0.028996 3.3805 5.3928 1.2965 1 1 1 !** 10 0.764190 0.750000 0.028909 10.9075 5.3928 1.2834 1 1 1 !** 11 0.696726 0.250000 0.731597 9.9018 1.7976 32.8054 1 1 1 !** 12 0.408522 0.250000 0.763120 5.7856 1.7976 34.2245 1 1 1 !** 13 0.731493 0.750000 0.792706 10.3944 5.3928 35.5460 1 1 1 !** 14 0.263760 0.750000 0.796383 3.7170 5.3928 35.7191 1 1 1 !** 15 -0.005106 0.750000 0.847262 -0.1243 5.3928 38.0061 1 1 1 !** 16 0.508628 0.750000 0.862142 7.2087 5.3928 38.6646 1 1 1 !** 17 -0.000356 0.250000 0.906366 -0.0600 1.7976 40.6573 1 1 1 !** 18 0.498680 0.250000 0.919596 7.0632 1.7976 41.2420 1 1 1 !** 19 0.763074 0.250000 0.971004 10.8344 1.7976 43.5434 1 1 1 !** 20 0.235810 0.250000 0.971091 3.3074 1.7976 43.5565 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2755518141 -0.0000000000 -0.0175287585 b_vector -0.0000000000 7.1903348657 -0.0000000000 c_vector -0.0606393007 0.0000000000 44.8574684394 -- stress tensor obtained from iteration_unit_cell 271 -- -0.0000044957 -0.0000000000 -0.0000001594 -0.0000000000 0.0000047828 0.0000000000 -0.0000001594 0.0000000000 -0.0000005382 -- current cps and pos -- 4.3131250549 5.3927511493 12.0345631777 0.3032737986 0.7500000000 0.2684030020 8.4293047214 5.3927511493 10.6154531139 0.5914775868 0.7500000000 0.2368796401 3.8205111162 1.7975837164 9.2939653931 0.2685066968 0.2500000000 0.2072937307 10.4978890365 1.7975837164 9.1208195194 0.7362402758 0.2500000000 0.2036165931 0.0636277725 1.7975837164 6.8513551921 0.0051059115 0.2500000000 0.1527381043 7.0062486920 1.7975837164 6.1753255797 0.4913721281 0.2500000000 0.1378575060 -0.0005944621 5.3927511493 4.2001706635 0.0003560933 0.7500000000 0.0936338374 7.1517465827 5.3927511493 3.5979274265 0.5013201809 0.7500000000 0.0804038898 3.3804849527 5.3927511493 1.2965274966 0.2369255693 0.7500000000 0.0289958518 10.9074854230 5.3927511493 1.2834114932 0.7641903176 0.7500000000 0.0289094959 9.9017874585 1.7975837164 32.8053765032 0.6967262014 0.2500000000 0.7315969980 5.7856077920 1.7975837164 34.2244865670 0.4085224132 0.2500000000 0.7631203599 10.3944013971 5.3927511493 35.5459742877 0.7314933032 0.7500000000 0.7927062693 3.7170234769 5.3927511493 35.7191201614 0.2637597242 0.7500000000 0.7963834069 -0.1242670732 5.3927511493 38.0061132473 -0.0051059115 0.7500000000 0.8472618957 7.2086638213 5.3927511493 38.6646141011 0.5086278719 0.7500000000 0.8621424940 -0.0600448386 1.7975837164 40.6572977759 -0.0003560933 0.2500000000 0.9063661626 7.0631659307 1.7975837164 41.2420122544 0.4986798191 0.2500000000 0.9195961102 10.8344275607 1.7975837164 43.5434121842 0.7630744307 0.2500000000 0.9710041482 3.3074270903 1.7975837164 43.5565281876 0.2358096824 0.2500000000 0.9710905041 -- max. stress : 0.0000047828 -- -- force acting on the unit cell -- a_vector -0.0000641754 -0.0000000000 -0.0000022665 b_vector 0.0000000000 0.0000343897 0.0000000000 c_vector -0.0000068790 0.0000000000 -0.0000241337 !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0022991033 0.0000000000 -0.0000635568 b_vector 0.0000000000 0.0013623253 0.0000000000 c_vector -0.0001958469 0.0000000000 -0.0048259211 max: 0.0048259211 -- new lattice -- a_vector 14.2732527107 -0.0000000000 -0.0175923154 b_vector -0.0000000000 7.1916971910 -0.0000000000 c_vector -0.0608351476 0.0000000000 44.8526425183 -- new cps and pos -- 4.3123752312 5.3937728932 12.0332486108 0.3032737986 0.7500000000 0.2684030020 8.4278984611 5.3937728932 10.6142723590 0.5914775868 0.7500000000 0.2368796401 3.8198531937 1.7979242977 9.2929479445 0.2685066968 0.2500000000 0.2072937307 10.4961564663 1.7979242977 9.1197900887 0.7362402758 0.2500000000 0.2036165931 0.0635861202 1.7979242977 6.8506177655 0.0051059115 0.2500000000 0.1527381043 7.0050919778 1.7979242977 6.1746290602 0.4913721281 0.2500000000 0.1378575060 -0.0006136187 5.3937728932 4.1997187713 0.0003560933 0.7500000000 0.0936338374 7.1505782489 5.3937728932 3.5975075413 0.5013201809 0.7500000000 0.0804038898 3.3799345576 5.3937728932 1.2963725067 0.2369255693 0.7500000000 0.0289958518 10.9057228087 5.3937728932 1.2832234088 0.7641903176 0.7500000000 0.0289094959 9.9000423319 1.7979242977 32.8018015921 0.6967262014 0.2500000000 0.7315969980 5.7845191020 1.7979242977 34.2207778439 0.4085224132 0.2500000000 0.7631203599 10.3925643694 5.3937728932 35.5421022584 0.7314933032 0.7500000000 0.7927062693 3.7162610968 5.3937728932 35.7152601142 0.2637597242 0.7500000000 0.7963834069 -0.1244212678 5.3937728932 38.0020247528 -0.0051059115 0.7500000000 0.8472618957 7.2073255854 5.3937728932 38.6604211427 0.5086278719 0.7500000000 0.8621424940 -0.0602215289 1.7979242977 40.6529237470 -0.0003560933 0.2500000000 0.9063661626 7.0618393142 1.7979242977 41.2375426616 0.4986798191 0.2500000000 0.9195961102 10.8324830056 1.7979242977 43.5386776962 0.7630744307 0.2500000000 0.9710041482 3.3066947544 1.7979242977 43.5518267941 0.2358096824 0.2500000000 0.9710905041 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4402 0.0000 0.0002 14.2733 -0.0000 -0.0608 0.0000 0.8737 0.0000 -0.0000 7.1917 0.0000 0.0006 -0.0000 0.1401 -0.0176 -0.0000 44.8526 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.27326 a2= 7.19170 a3= 44.85268 a.u. a = 90.00000 b = 90.14833 g = 90.00000 deg. axis angle 19.55841 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4402 0.0000 0.0002 14.2733 -0.0000 -0.0608 0.0000 0.8737 0.0000 -0.0000 7.1917 0.0000 0.0006 -0.0000 0.1401 -0.0176 -0.0000 44.8526 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.312375231 5.393772893 12.033248611 0.000000000 2 8.427898461 5.393772893 10.614272359 0.000000000 3 3.819853194 1.797924298 9.292947945 0.000000000 4 10.496156466 1.797924298 9.119790089 0.000000000 5 0.063586120 1.797924298 6.850617766 0.000000000 6 7.005091978 1.797924298 6.174629060 0.000000000 7 -0.000613619 5.393772893 4.199718771 0.000000000 8 7.150578249 5.393772893 3.597507541 0.000000000 9 3.379934558 5.393772893 1.296372507 0.000000000 10 10.905722809 5.393772893 1.283223409 0.000000000 11 9.900042332 1.797924298 32.801801592 0.000000000 12 5.784519102 1.797924298 34.220777844 0.000000000 13 10.392564369 5.393772893 35.542102258 0.000000000 14 3.716261097 5.393772893 35.715260114 0.000000000 15 -0.124421268 5.393772893 38.002024753 0.000000000 16 7.207325585 5.393772893 38.660421143 0.000000000 17 -0.060221529 1.797924298 40.652923747 0.000000000 18 7.061839314 1.797924298 41.237542662 0.000000000 19 10.832483006 1.797924298 43.538677696 0.000000000 20 3.306694754 1.797924298 43.551826794 0.000000000 === Symmetrized internal coordinates === 1 0.303273799 0.750000000 0.268403002 2 0.591477587 0.750000000 0.236879640 3 0.268506697 0.250000000 0.207293731 4 0.736240276 0.250000000 0.203616593 5 0.005105912 0.250000000 0.152738104 6 0.491372128 0.250000000 0.137857506 7 0.000356093 0.750000000 0.093633837 8 0.501320181 0.750000000 0.080403890 9 0.236925569 0.750000000 0.028995852 10 0.764190318 0.750000000 0.028909496 11 0.696726201 0.250000000 0.731596998 12 0.408522413 0.250000000 0.763120360 13 0.731493303 0.750000000 0.792706269 14 0.263759724 0.750000000 0.796383407 15 -0.005105912 0.750000000 0.847261896 16 0.508627872 0.750000000 0.862142494 17 -0.000356093 0.250000000 0.906366163 18 0.498679819 0.250000000 0.919596110 19 0.763074431 0.250000000 0.971004148 20 0.235809682 0.250000000 0.971090504 === Lattice parameters === a ,b ,c = 14.27326355 7.19169719 44.85268377 Bohr alpha,beta,gamma = 90.00000000 90.14833129 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 3.5958 0.0000 1.0000 0.0000 0.5000 -0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 3.5958 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 58 KNXP,KNYP,KNZP = 19 10 58 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 58 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 4989 39787 39787 !pwBS kgp_reduced = 39787 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 39787 !kgp = 39787 !kgp_reduced = 39787 !|| ista_kngp, iend_kngp = 1, 1990, mp_kngp = 1990, kngp = 39787 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 774 n_rGpv = 19 10 58 mmdim = 38 20 116 !pwBS: g_list size = 38 20 116 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 217875456 155338240 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 207294272 217875584 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1100 -0.3276 0.0699 -0.2500 -0.3750 0.5000 0.5000 2 -0.1100 -0.1092 0.0699 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 4999 4999 6183 !# JJT(=sum(iba)) = 9943 MEAN GRV = 3.99956838 !# pwbs kg_gamma = 0 ! iba( 1) = 4944, nbase( 4944, 1) = 6183 ! iba( 2) = 4999, nbase( 4999, 2) = 5653 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 1990, mp_kgpm = 1990, kgpm = 39787 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4944 <> !|| ik = 2 iba( 2) = 4999 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002073805974 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2073805974D-02 alf = 2.166667 aamin = 13.000000 ! kg = 39787 newldg = 13249 Ewald sum = 0.187309983898D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 13 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.84000 1 1 2 8 m_XC_cal_potential 0.08700 4 2 3 15 m_ES_Vnonlocal_W 0.04100 8 3 4 13 m_ES_WF_in_Rspace(1) 0.03700 42 4 5 11 betar_dot_Psi 0.03600 12 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01500 1 7 8 4 m_PP_local_part 0.01300 1 8 9 16 evolve_WFs_in_subspace 0.01200 2 9 10 12 energy_eigen_values 0.01100 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00600 4 12 13 6 m_IS_structure_factor 0.00100 1 13 <> ---- iteration(total, unitcell, ionic, elelctronic) = 10179 272 1 1 ---- TOTAL ENERGY FOR 10179 -TH ITER= -49.752040255472 edel = 0.288531D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.466437978102 HA= 205.500921442199 XC= -22.022658157576 LO= -489.334996848247 NL= 17.328402524418 EW= 187.309983897586 PC= 0.000000000000 EN= -0.000131091955 PHYSICALLY CORRECT ENERGY = -49.751974709495 ### Warning(4202): Number of <> = 1101, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines (10179) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05700 22.27 6 1 2 17 decide_correction_vector 0.05500 21.48 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04500 17.58 54 3 4 15 m_ES_Vnonlocal_W 0.04100 16.02 8 4 5 20 prepare_Hloc_phi 0.03800 14.84 6 5 6 11 betar_dot_Psi 0.03000 11.72 10 6 7 8 m_XC_cal_potential 0.02400 9.38 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.47 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.73 6 9 10 22 m_CD_softpart 0.00700 2.73 1 10 Total cputime of ( 10179 )-th iteration 0.25600 / 2208.786 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10180 272 1 2 ---- TOTAL ENERGY FOR 10180 -TH ITER= -76.131100892143 edel = -0.263791D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.596675540449 HA= 281.247340780770 XC= -24.221146539585 LO= -573.741369029663 NL= 20.677953248023 EW= 187.309983897586 PC= 0.000000000000 EN= -0.000538789724 PHYSICALLY CORRECT ENERGY = -76.130831497281 ### Warning(4202): Number of <> = 167, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10181 272 1 3 ---- TOTAL ENERGY FOR 10181 -TH ITER= -77.730162981058 edel = -0.159906D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.568077908410 HA= 280.359115131752 XC= -24.330003737150 LO= -572.248971903972 NL= 19.611635722316 EW= 187.309983897586 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10182 272 1 4 ---- TOTAL ENERGY FOR 10182 -TH ITER= -78.202938598795 edel = -0.472776D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.211506993186 HA= 276.387100072790 XC= -24.269405348157 LO= -567.755146908006 NL= 18.913022693806 EW= 187.309983897586 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10183 272 1 5 ---- TOTAL ENERGY FOR 10183 -TH ITER= -78.443616143901 edel = -0.240678D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.297356667815 HA= 272.929582841640 XC= -23.948175725877 LO= -562.640905966481 NL= 17.608542141416 EW= 187.309983897586 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10184 272 1 6 ---- TOTAL ENERGY FOR 10184 -TH ITER= -78.466319163622 edel = -0.227030D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.303087365159 HA= 272.503647916007 XC= -23.948679534706 LO= -562.209837614203 NL= 17.575478806534 EW= 187.309983897586 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10185 272 1 7 ---- TOTAL ENERGY FOR 10185 -TH ITER= -78.516155856355 edel = -0.498367D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.312849713043 HA= 270.779368037008 XC= -23.953360098884 LO= -560.456651100304 NL= 17.491653695196 EW= 187.309983897586 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10186 272 1 8 ---- TOTAL ENERGY FOR 10186 -TH ITER= -78.532503586292 edel = -0.163477D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.269078985409 HA= 270.088250918236 XC= -23.937154982389 LO= -559.709633369806 NL= 17.446970964672 EW= 187.309983897586 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 168, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10187 272 1 9 ---- TOTAL ENERGY FOR 10187 -TH ITER= -78.580061982179 edel = -0.475584D-01 : SOLVER = SUBMAT + RMM3 KI= 30.167157663441 HA= 267.079045341554 XC= -23.897981407837 LO= -556.652767407176 NL= 17.414499930254 EW= 187.309983897586 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 908, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines (10187) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03800 24.05 8 1 2 11 betar_dot_Psi 0.03100 19.62 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 17.09 36 3 4 8 m_XC_cal_potential 0.02300 14.56 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.23 2 5 6 22 m_CD_softpart 0.00700 4.43 1 6 7 12 energy_eigen_values 0.00500 3.16 2 7 8 10 modified_gram_schmidt 0.00200 1.27 2 8 9 25 m_CD_mix_pulay 0.00100 0.63 1 9 Total cputime of ( 10187 )-th iteration 0.15800 / 2210.747 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10188 272 1 10 ---- TOTAL ENERGY FOR 10188 -TH ITER= -78.591257498625 edel = -0.111955D-01 : SOLVER = SUBMAT + RMM3 KI= 30.111348685111 HA= 265.569880997703 XC= -23.877546444822 LO= -555.097486885768 NL= 17.392562251565 EW= 187.309983897586 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 6, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10189 272 1 11 ---- TOTAL ENERGY FOR 10189 -TH ITER= -78.591137839095 edel = 0.119660D-03 : SOLVER = SUBMAT + RMM3 KI= 30.140867889775 HA= 266.226170528064 XC= -23.888557289924 LO= -555.793537568819 NL= 17.413934704224 EW= 187.309983897586 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2068, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10190 272 1 12 ---- TOTAL ENERGY FOR 10190 -TH ITER= -78.590747053260 edel = 0.390786D-03 : SOLVER = SUBMAT + RMM3 KI= 30.152749255869 HA= 265.873823599837 XC= -23.892154663094 LO= -555.457511475042 NL= 17.422362331583 EW= 187.309983897586 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2847, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10191 272 1 13 ---- TOTAL ENERGY FOR 10191 -TH ITER= -78.600139699188 edel = -0.939265D-02 : SOLVER = SUBMAT + RMM3 KI= 30.119244907374 HA= 264.785886717307 XC= -23.878954250187 LO= -554.346673659854 NL= 17.410372688586 EW= 187.309983897586 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4033, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10192 272 1 14 ---- TOTAL ENERGY FOR 10192 -TH ITER= -78.604230590978 edel = -0.409089D-02 : SOLVER = SUBMAT + RMM3 KI= 30.071492465891 HA= 263.364444569675 XC= -23.859560061069 LO= -552.876165497688 NL= 17.385574034626 EW= 187.309983897586 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3522, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10193 272 1 15 ---- TOTAL ENERGY FOR 10193 -TH ITER= -78.604644838520 edel = -0.414248D-03 : SOLVER = SUBMAT + RMM3 KI= 30.050421694466 HA= 263.048337580788 XC= -23.851987343891 LO= -552.529758567374 NL= 17.368357899905 EW= 187.309983897586 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2274, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10194 272 1 16 ---- TOTAL ENERGY FOR 10194 -TH ITER= -78.604722181771 edel = -0.773433D-04 : SOLVER = SUBMAT + RMM3 KI= 30.040798555298 HA= 263.045130637377 XC= -23.848287669477 LO= -552.518228932027 NL= 17.365881329472 EW= 187.309983897586 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 267, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10195 272 1 17 ---- TOTAL ENERGY FOR 10195 -TH ITER= -78.605036430106 edel = -0.314248D-03 : SOLVER = SUBMAT + RMM3 KI= 30.049495634344 HA= 263.332153503535 XC= -23.852186083410 LO= -552.816839089950 NL= 17.372355707789 EW= 187.309983897586 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10196 272 1 18 ---- TOTAL ENERGY FOR 10196 -TH ITER= -78.605017799914 edel = 0.186302D-04 : SOLVER = SUBMAT + RMM3 KI= 30.050733300490 HA= 263.471876982326 XC= -23.852759729131 LO= -552.957994724203 NL= 17.373142473017 EW= 187.309983897586 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10197 272 1 19 ---- TOTAL ENERGY FOR 10197 -TH ITER= -78.605038937459 edel = -0.211375D-04 : SOLVER = SUBMAT + RMM3 KI= 30.049700423333 HA= 263.455092708619 XC= -23.852254313587 LO= -552.940699270307 NL= 17.373137616896 EW= 187.309983897586 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10198 272 1 20 ---- TOTAL ENERGY FOR 10198 -TH ITER= -78.605067655828 edel = -0.287184D-04 : SOLVER = SUBMAT + RMM3 KI= 30.048285905204 HA= 263.381553740121 XC= -23.851636571196 LO= -552.866122995563 NL= 17.372868368020 EW= 187.309983897586 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10199 272 1 21 ---- TOTAL ENERGY FOR 10199 -TH ITER= -78.605073760454 edel = -0.610463D-05 : SOLVER = SUBMAT + RMM3 KI= 30.047542084897 HA= 263.348431896647 XC= -23.851342936487 LO= -552.832151980030 NL= 17.372463276933 EW= 187.309983897586 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10200 272 1 22 ---- TOTAL ENERGY FOR 10200 -TH ITER= -78.605074996066 edel = -0.123561D-05 : SOLVER = SUBMAT + RMM3 KI= 30.046712932755 HA= 263.314262783185 XC= -23.850998437988 LO= -552.797096124301 NL= 17.372059952697 EW= 187.309983897586 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10201 272 1 23 ---- TOTAL ENERGY FOR 10201 -TH ITER= -78.605075366915 edel = -0.370850D-06 : SOLVER = SUBMAT + RMM3 KI= 30.046637646028 HA= 263.311869372125 XC= -23.850974413727 LO= -552.794623614168 NL= 17.372031745240 EW= 187.309983897586 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10202 272 1 24 ---- TOTAL ENERGY FOR 10202 -TH ITER= -78.605075550578 edel = -0.183663D-06 : SOLVER = SUBMAT + RMM3 KI= 30.046621614500 HA= 263.311981327016 XC= -23.850970111252 LO= -552.794712192015 NL= 17.372019913586 EW= 187.309983897586 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10203 272 1 25 ---- TOTAL ENERGY FOR 10203 -TH ITER= -78.605075857675 edel = -0.307097D-06 : SOLVER = SUBMAT + RMM3 KI= 30.046717654513 HA= 263.315574331804 XC= -23.851008604109 LO= -552.798418813641 NL= 17.372075676173 EW= 187.309983897586 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10204 272 1 26 ---- TOTAL ENERGY FOR 10204 -TH ITER= -78.605076058025 edel = -0.200350D-06 : SOLVER = SUBMAT + RMM3 KI= 30.046990061366 HA= 263.329076276722 XC= -23.851114962039 LO= -552.812196628578 NL= 17.372185296917 EW= 187.309983897586 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines (10204) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03800 22.22 8 1 2 11 betar_dot_Psi 0.03100 18.13 10 2 3 13 m_ES_WF_in_Rspace(1) 0.03000 17.54 36 3 4 8 m_XC_cal_potential 0.02800 16.37 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.19 2 5 6 22 m_CD_softpart 0.01000 5.85 1 6 7 12 energy_eigen_values 0.00600 3.51 2 7 8 10 modified_gram_schmidt 0.00200 1.17 2 8 9 23 m_CD_hardpart 0.00200 1.17 1 9 10 25 m_CD_mix_pulay 0.00200 1.17 1 10 Total cputime of ( 10204 )-th iteration 0.17100 / 2213.450 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10205 272 1 27 ---- TOTAL ENERGY FOR 10205 -TH ITER= -78.605076138913 edel = -0.808878D-07 : SOLVER = SUBMAT + RMM3 KI= 30.046957942208 HA= 263.327336019260 XC= -23.851102030203 LO= -552.810411379017 NL= 17.372159411253 EW= 187.309983897586 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines (10205) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.32 8 1 2 11 betar_dot_Psi 0.03100 19.62 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 17.72 36 3 4 8 m_XC_cal_potential 0.02400 15.19 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.23 2 5 6 22 m_CD_softpart 0.00700 4.43 1 6 7 12 energy_eigen_values 0.00400 2.53 2 7 8 10 modified_gram_schmidt 0.00200 1.27 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 10 25 m_CD_mix_pulay 0.00100 0.63 1 10 Total cputime of ( 10205 )-th iteration 0.15800 / 2213.608 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10206 272 1 28 ---- TOTAL ENERGY FOR 10206 -TH ITER= -78.605076173307 edel = -0.343933D-07 : SOLVER = SUBMAT + RMM3 KI= 30.046906958296 HA= 263.325310868774 XC= -23.851080557931 LO= -552.808332870168 NL= 17.372135530136 EW= 187.309983897586 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10207 272 1 29 ---- TOTAL ENERGY FOR 10207 -TH ITER= -78.605076197382 edel = -0.240749D-07 : SOLVER = SUBMAT + RMM3 KI= 30.046900779876 HA= 263.325200574534 XC= -23.851077950377 LO= -552.808217179033 NL= 17.372133680032 EW= 187.309983897586 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10208 272 1 30 ---- TOTAL ENERGY FOR 10208 -TH ITER= -78.605076204016 edel = -0.663492D-08 : SOLVER = SUBMAT + RMM3 KI= 30.046880993450 HA= 263.324276576481 XC= -23.851069840958 LO= -552.807269761727 NL= 17.372121931152 EW= 187.309983897586 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines (10208) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 23.53 8 1 2 8 m_XC_cal_potential 0.03100 18.24 2 2 3 13 m_ES_WF_in_Rspace(1) 0.03000 17.65 36 3 4 11 betar_dot_Psi 0.03000 17.65 10 4 5 16 evolve_WFs_in_subspace 0.01400 8.24 2 5 6 22 m_CD_softpart 0.01000 5.88 1 6 7 12 energy_eigen_values 0.00600 3.53 2 7 8 10 modified_gram_schmidt 0.00200 1.18 2 8 9 23 m_CD_hardpart 0.00200 1.18 1 9 10 25 m_CD_mix_pulay 0.00100 0.59 1 10 Total cputime of ( 10208 )-th iteration 0.17000 / 2214.095 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10209 272 1 31 ---- TOTAL ENERGY FOR 10209 -TH ITER= -78.605076210980 edel = -0.696349D-08 : SOLVER = SUBMAT + RMM3 KI= 30.046876729876 HA= 263.324197480116 XC= -23.851068109213 LO= -552.807186355235 NL= 17.372120145890 EW= 187.309983897586 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines (10209) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03800 23.90 8 1 2 11 betar_dot_Psi 0.03100 19.50 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 17.61 36 3 4 8 m_XC_cal_potential 0.02300 14.47 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.18 2 5 6 22 m_CD_softpart 0.00700 4.40 1 6 7 12 energy_eigen_values 0.00600 3.77 2 7 8 10 modified_gram_schmidt 0.00200 1.26 2 8 9 25 m_CD_mix_pulay 0.00200 1.26 1 9 Total cputime of ( 10209 )-th iteration 0.15900 / 2214.254 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10210 272 1 32 ---- TOTAL ENERGY FOR 10210 -TH ITER= -78.605076213118 edel = -0.213777D-08 : SOLVER = SUBMAT + RMM3 KI= 30.046885900576 HA= 263.324495528083 XC= -23.851071201573 LO= -552.807492522717 NL= 17.372122184927 EW= 187.309983897586 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10211 272 1 33 ---- TOTAL ENERGY FOR 10211 -TH ITER= -78.605076216310 edel = -0.319233D-08 : SOLVER = SUBMAT + RMM3 KI= 30.046887842022 HA= 263.324601745404 XC= -23.851071730792 LO= -552.807598865194 NL= 17.372120894663 EW= 187.309983897586 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10212 272 1 34 ---- TOTAL ENERGY FOR 10212 -TH ITER= -78.605076217064 edel = -0.753715D-09 : SOLVER = SUBMAT + RMM3 KI= 30.046887514333 HA= 263.324531513494 XC= -23.851071098611 LO= -552.807526276962 NL= 17.372118233096 EW= 187.309983897586 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.7537D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.996439654724D-03 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 10212 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 2 8.427898 5.393773 10.614272 0.000115 0.000000 0.000990 0.000996 !forc 2 12 5.784519 1.797924 34.220778 -0.000115 0.000000 -0.000990 0.000996 !forc 3 11 9.900042 1.797924 32.801802 0.000125 0.000000 -0.000941 0.000950 !forc 4 1 4.312375 5.393773 12.033249 -0.000125 0.000000 0.000941 0.000950 !forc 5 3 3.819853 1.797924 9.292948 -0.000022 0.000000 0.000892 0.000892 !forc 6 13 10.392564 5.393773 35.542102 0.000022 0.000000 -0.000892 0.000892 !forc 7 4 10.496156 1.797924 9.119790 -0.000014 0.000000 0.000823 0.000823 !forc 8 14 3.716261 5.393773 35.715260 0.000014 0.000000 -0.000823 0.000823 !forc 9 5 0.063586 1.797924 6.850618 -0.000026 0.000000 0.000505 0.000506 !forc 10 15 -0.124421 5.393773 38.002025 0.000026 0.000000 -0.000505 0.000506 STRESS TENSOR KI 0.0043170022 -0.0000000000 0.0000094536 -0.0000000000 0.0043404886 0.0000000000 0.0000094536 0.0000000000 0.0043948327 STRESS TENSOR G1 -0.0004287448 0.0000000000 -0.0000045825 0.0000000000 -0.0004270478 -0.0000000000 -0.0000045825 -0.0000000000 -0.0004390865 STRESS TENSOR G2 0.0003038344 -0.0000000000 0.0000030378 -0.0000000000 0.0003037512 0.0000000000 0.0000030378 0.0000000000 0.0003100724 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014621733 0.0000000000 -0.0000000000 0.0000000000 -0.0014621733 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014621733 STRESS TENSOR XC -0.0015870837 0.0000000000 -0.0000015447 0.0000000000 -0.0015854699 -0.0000000000 -0.0000015447 -0.0000000000 -0.0015911874 STRESS TENSOR LO -0.1155327419 0.0000000000 0.0009983211 0.0000000000 -0.1175322191 -0.0000000000 0.0009983211 -0.0000000000 0.1110508629 STRESS TENSOR HA 0.0556416802 -0.0000000000 -0.0003143617 -0.0000000000 0.0564769641 0.0000000000 -0.0003143617 0.0000000000 -0.0549246826 STRESS TENSOR NL 0.0052921213 -0.0000000000 -0.0000534464 -0.0000000000 0.0052961893 0.0000000000 -0.0000534464 0.0000000000 0.0052597115 STRESS TENSOR EW 0.0518652238 -0.0000000000 -0.0006385895 -0.0000000000 0.0530082075 0.0000000000 -0.0006385895 0.0000000000 -0.0641898412 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000037981 -0.0000000000 -0.0000001675 -0.0000000000 0.0000041604 -0.0000000000 -0.0000001675 -0.0000000000 -0.0000003041 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000037981 -0.0000000000 -0.0000001675 -0.0000000000 0.0000041604 -0.0000000000 -0.0000001675 -0.0000000000 -0.0000003041 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.31237523 5.39377289 12.03324861 0.3032738 0.7500000 0.2684030 !ion 2 8.42789846 5.39377289 10.61427236 0.5914776 0.7500000 0.2368796 !ion 3 3.81985319 1.79792430 9.29294794 0.2685067 0.2500000 0.2072937 !ion 4 10.49615647 1.79792430 9.11979009 0.7362403 0.2500000 0.2036166 !ion 5 0.06358612 1.79792430 6.85061777 0.0051059 0.2500000 0.1527381 !ion 6 7.00509198 1.79792430 6.17462906 0.4913721 0.2500000 0.1378575 !ion 7 -0.00061362 5.39377289 4.19971877 0.0003561 0.7500000 0.0936338 !ion 8 7.15057825 5.39377289 3.59750754 0.5013202 0.7500000 0.0804039 !ion 9 3.37993456 5.39377289 1.29637251 0.2369256 0.7500000 0.0289959 !ion 10 10.90572281 5.39377289 1.28322341 0.7641903 0.7500000 0.0289095 !ion 11 9.90004233 1.79792430 32.80180159 0.6967262 0.2500000 0.7315970 !ion 12 5.78451910 1.79792430 34.22077784 0.4085224 0.2500000 0.7631204 !ion 13 10.39256437 5.39377289 35.54210226 0.7314933 0.7500000 0.7927063 !ion 14 3.71626110 5.39377289 35.71526011 0.2637597 0.7500000 0.7963834 !ion 15 -0.12442127 5.39377289 38.00202475 -0.0051059 0.7500000 0.8472619 !ion 16 7.20732559 5.39377289 38.66042114 0.5086279 0.7500000 0.8621425 !ion 17 -0.06022153 1.79792430 40.65292375 -0.0003561 0.2500000 0.9063662 !ion 18 7.06183931 1.79792430 41.23754266 0.4986798 0.2500000 0.9195961 !ion 19 10.83248301 1.79792430 43.53867770 0.7630744 0.2500000 0.9710041 !ion 20 3.30669475 1.79792430 43.55182679 0.2358097 0.2500000 0.9710905 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.06168496 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.011169 0.022233 0.029272 0.076565 0.087968 0.104368 ik = 2 0.035175 0.048237 0.054840 0.104487 0.105821 0.135838 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 13 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.03700 8 2 3 11 betar_dot_Psi 0.03200 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02800 36 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01300 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00500 2 8 9 10 modified_gram_schmidt 0.00200 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 23 m_CD_hardpart 0.00100 1 11 12 28 m_Force_term_Elocal_and_Epc 0.00100 1 12 13 30 m_CD_wd_chgq 0.00100 1 13 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303274 0.750000 0.268403 4.3124 5.3938 12.0332 1 1 1 !** 2 0.591478 0.750000 0.236880 8.4279 5.3938 10.6143 1 1 1 !** 3 0.268507 0.250000 0.207294 3.8199 1.7979 9.2929 1 1 1 !** 4 0.736240 0.250000 0.203617 10.4962 1.7979 9.1198 1 1 1 !** 5 0.005106 0.250000 0.152738 0.0636 1.7979 6.8506 1 1 1 !** 6 0.491372 0.250000 0.137858 7.0051 1.7979 6.1746 1 1 1 !** 7 0.000356 0.750000 0.093634 -0.0006 5.3938 4.1997 1 1 1 !** 8 0.501320 0.750000 0.080404 7.1506 5.3938 3.5975 1 1 1 !** 9 0.236926 0.750000 0.028996 3.3799 5.3938 1.2964 1 1 1 !** 10 0.764190 0.750000 0.028909 10.9057 5.3938 1.2832 1 1 1 !** 11 0.696726 0.250000 0.731597 9.9000 1.7979 32.8018 1 1 1 !** 12 0.408522 0.250000 0.763120 5.7845 1.7979 34.2208 1 1 1 !** 13 0.731493 0.750000 0.792706 10.3926 5.3938 35.5421 1 1 1 !** 14 0.263760 0.750000 0.796383 3.7163 5.3938 35.7153 1 1 1 !** 15 -0.005106 0.750000 0.847262 -0.1244 5.3938 38.0020 1 1 1 !** 16 0.508628 0.750000 0.862142 7.2073 5.3938 38.6604 1 1 1 !** 17 -0.000356 0.250000 0.906366 -0.0602 1.7979 40.6529 1 1 1 !** 18 0.498680 0.250000 0.919596 7.0618 1.7979 41.2375 1 1 1 !** 19 0.763074 0.250000 0.971004 10.8325 1.7979 43.5387 1 1 1 !** 20 0.235810 0.250000 0.971091 3.3067 1.7979 43.5518 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2732527107 -0.0000000000 -0.0175923154 b_vector -0.0000000000 7.1916971910 -0.0000000000 c_vector -0.0608351476 0.0000000000 44.8526425183 -- stress tensor obtained from iteration_unit_cell 272 -- -0.0000037981 -0.0000000000 -0.0000001675 -0.0000000000 0.0000041604 -0.0000000000 -0.0000001675 -0.0000000000 -0.0000003041 -- current cps and pos -- 4.3123752312 5.3937728932 12.0332486108 0.3032737986 0.7500000000 0.2684030020 8.4278984611 5.3937728932 10.6142723590 0.5914775868 0.7500000000 0.2368796401 3.8198531937 1.7979242977 9.2929479445 0.2685066968 0.2500000000 0.2072937307 10.4961564663 1.7979242977 9.1197900887 0.7362402758 0.2500000000 0.2036165931 0.0635861202 1.7979242977 6.8506177655 0.0051059115 0.2500000000 0.1527381043 7.0050919778 1.7979242977 6.1746290602 0.4913721281 0.2500000000 0.1378575060 -0.0006136187 5.3937728932 4.1997187713 0.0003560933 0.7500000000 0.0936338374 7.1505782489 5.3937728932 3.5975075413 0.5013201809 0.7500000000 0.0804038898 3.3799345576 5.3937728932 1.2963725067 0.2369255693 0.7500000000 0.0289958518 10.9057228087 5.3937728932 1.2832234088 0.7641903176 0.7500000000 0.0289094959 9.9000423319 1.7979242977 32.8018015921 0.6967262014 0.2500000000 0.7315969980 5.7845191020 1.7979242977 34.2207778439 0.4085224132 0.2500000000 0.7631203599 10.3925643694 5.3937728932 35.5421022584 0.7314933032 0.7500000000 0.7927062693 3.7162610968 5.3937728932 35.7152601142 0.2637597242 0.7500000000 0.7963834069 -0.1244212678 5.3937728932 38.0020247528 -0.0051059115 0.7500000000 0.8472618957 7.2073255854 5.3937728932 38.6604211427 0.5086278719 0.7500000000 0.8621424940 -0.0602215289 1.7979242977 40.6529237470 -0.0003560933 0.2500000000 0.9063661626 7.0618393142 1.7979242977 41.2375426616 0.4986798191 0.2500000000 0.9195961102 10.8324830056 1.7979242977 43.5386776962 0.7630744307 0.2500000000 0.9710041482 3.3066947544 1.7979242977 43.5518267941 0.2358096824 0.2500000000 0.9710905041 -- max. stress : 0.0000041604 -- -- force acting on the unit cell -- a_vector -0.0000542081 -0.0000000000 -0.0000023853 b_vector 0.0000000000 0.0000299205 0.0000000000 c_vector -0.0000072813 0.0000000000 -0.0000136315 !** WARNING dx dot dg is negative for history 5 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0018399927 0.0000000000 -0.0000532488 b_vector 0.0000000000 0.0010884580 0.0000000000 c_vector -0.0001639340 0.0000000000 -0.0036208432 max: 0.0036208432 -- new lattice -- a_vector 14.2714127180 -0.0000000000 -0.0176455642 b_vector -0.0000000000 7.1927856490 -0.0000000000 c_vector -0.0609990816 0.0000000000 44.8490216750 -- new cps and pos -- 4.3117732092 5.3945892367 12.0322606167 0.3032737986 0.7500000000 0.2684030020 8.4267713141 5.3945892367 10.6133831594 0.5914775868 0.7500000000 0.2368796401 3.8193251609 1.7981964122 9.2921830688 0.2685066968 0.2500000000 0.2072937307 10.4947684099 1.7981964122 9.1190136210 0.7362402758 0.2500000000 0.2036165931 0.0635516864 1.7981964122 6.8500644529 0.0051059115 0.2500000000 0.1527381043 7.0041652571 1.7981964122 6.1741037348 0.4913721281 0.2500000000 0.1378575060 -0.0006296237 5.3945892367 4.1993797189 0.0003560933 0.7500000000 0.0936338374 7.1496426425 5.3945892367 3.5971897167 0.5013201809 0.7500000000 0.0804038898 3.3794938628 5.3945892367 1.2962549013 0.2369255693 0.7500000000 0.0289958518 10.9043119648 5.3945892367 1.2830780398 0.7641903176 0.7500000000 0.0289094959 9.8986404272 1.7981964122 32.7991154942 0.6967262014 0.2500000000 0.7315969980 5.7836423224 1.7981964122 34.2179929514 0.4085224132 0.2500000000 0.7631203599 10.3910884755 5.3945892367 35.5391930421 0.7314933032 0.7500000000 0.7927062693 3.7156452265 5.3945892367 35.7123624899 0.2637597242 0.7500000000 0.7963834069 -0.1245507680 5.3945892367 37.9989572221 -0.0051059115 0.7500000000 0.8472618957 7.2062483794 5.3945892367 38.6572723760 0.5086278719 0.7500000000 0.8621424940 -0.0603694579 1.7981964122 40.6496419561 -0.0003560933 0.2500000000 0.9063661626 7.0607709939 1.7981964122 41.2341863941 0.4986798191 0.2500000000 0.9195961102 10.8309197736 1.7981964122 43.5351212096 0.7630744307 0.2500000000 0.9710041482 3.3061016716 1.7981964122 43.5482980711 0.2358096824 0.2500000000 0.9710905041 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4403 0.0000 0.0002 14.2714 -0.0000 -0.0610 0.0000 0.8735 0.0000 -0.0000 7.1928 0.0000 0.0006 -0.0000 0.1401 -0.0176 -0.0000 44.8490 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.27142 a2= 7.19279 a3= 44.84906 a.u. a = 90.00000 b = 90.14877 g = 90.00000 deg. axis angle 19.55842 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4403 0.0000 0.0002 14.2714 -0.0000 -0.0610 0.0000 0.8735 0.0000 -0.0000 7.1928 0.0000 0.0006 -0.0000 0.1401 -0.0176 -0.0000 44.8490 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.311773209 5.394589237 12.032260617 0.000000000 2 8.426771314 5.394589237 10.613383159 0.000000000 3 3.819325161 1.798196412 9.292183069 0.000000000 4 10.494768410 1.798196412 9.119013621 0.000000000 5 0.063551686 1.798196412 6.850064453 0.000000000 6 7.004165257 1.798196412 6.174103735 0.000000000 7 -0.000629624 5.394589237 4.199379719 0.000000000 8 7.149642643 5.394589237 3.597189717 0.000000000 9 3.379493863 5.394589237 1.296254901 0.000000000 10 10.904311965 5.394589237 1.283078040 0.000000000 11 9.898640427 1.798196412 32.799115494 0.000000000 12 5.783642322 1.798196412 34.217992951 0.000000000 13 10.391088476 5.394589237 35.539193042 0.000000000 14 3.715645227 5.394589237 35.712362490 0.000000000 15 -0.124550768 5.394589237 37.998957222 0.000000000 16 7.206248379 5.394589237 38.657272376 0.000000000 17 -0.060369458 1.798196412 40.649641956 0.000000000 18 7.060770994 1.798196412 41.234186394 0.000000000 19 10.830919774 1.798196412 43.535121210 0.000000000 20 3.306101672 1.798196412 43.548298071 0.000000000 === Symmetrized internal coordinates === 1 0.303273799 0.750000000 0.268403002 2 0.591477587 0.750000000 0.236879640 3 0.268506697 0.250000000 0.207293731 4 0.736240276 0.250000000 0.203616593 5 0.005105912 0.250000000 0.152738104 6 0.491372128 0.250000000 0.137857506 7 0.000356093 0.750000000 0.093633837 8 0.501320181 0.750000000 0.080403890 9 0.236925569 0.750000000 0.028995852 10 0.764190318 0.750000000 0.028909496 11 0.696726201 0.250000000 0.731596998 12 0.408522413 0.250000000 0.763120360 13 0.731493303 0.750000000 0.792706269 14 0.263759724 0.750000000 0.796383407 15 -0.005105912 0.750000000 0.847261896 16 0.508627872 0.750000000 0.862142494 17 -0.000356093 0.250000000 0.906366163 18 0.498679819 0.250000000 0.919596110 19 0.763074431 0.250000000 0.971004148 20 0.235809682 0.250000000 0.971090504 === Lattice parameters === a ,b ,c = 14.27142363 7.19278565 44.84906316 Bohr alpha,beta,gamma = 90.00000000 90.14876988 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 3.5964 0.0000 1.0000 0.0000 0.5000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 3.5964 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 58 KNXP,KNYP,KNZP = 19 10 58 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 58 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 4987 39773 39773 !pwBS kgp_reduced = 39773 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 39773 !kgp = 39773 !kgp_reduced = 39773 !|| ista_kngp, iend_kngp = 1, 1989, mp_kngp = 1989, kngp = 39773 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 773 n_rGpv = 19 10 58 mmdim = 38 20 116 !pwBS: g_list size = 38 20 116 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 152509952 233813952 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 239172160 237064192 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1100 -0.3276 0.0699 -0.2500 -0.3750 0.5000 0.5000 2 -0.1100 -0.1092 0.0699 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 4998 4998 6183 !# JJT(=sum(iba)) = 9942 MEAN GRV = 3.99957434 !# pwbs kg_gamma = 0 ! iba( 1) = 4944, nbase( 4944, 1) = 6183 ! iba( 2) = 4998, nbase( 4998, 2) = 5653 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 1989, mp_kgpm = 1989, kgpm = 39773 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4944 <> !|| ik = 2 iba( 2) = 4998 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002073926928 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2073926928D-02 alf = 2.166667 aamin = 13.000000 ! kg = 39773 newldg = 13245 Ewald sum = 0.187279955204D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 17 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.84200 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 11 betar_dot_Psi 0.03800 12 3 4 15 m_ES_Vnonlocal_W 0.03700 8 4 5 13 m_ES_WF_in_Rspace(1) 0.03300 42 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 16 evolve_WFs_in_subspace 0.01300 2 8 9 4 m_PP_local_part 0.01300 1 9 10 12 energy_eigen_values 0.01100 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00400 4 12 13 23 m_CD_hardpart 0.00100 1 13 14 25 m_CD_mix_pulay 0.00100 1 14 15 6 m_IS_structure_factor 0.00100 1 15 16 28 m_Force_term_Elocal_and_Epc 0.00100 1 16 17 30 m_CD_wd_chgq 0.00100 1 17 <> ---- iteration(total, unitcell, ionic, elelctronic) = 10213 273 1 1 ---- TOTAL ENERGY FOR 10213 -TH ITER= -49.892107212840 edel = 0.287130D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.177883467866 HA= 205.751685575637 XC= -21.990810702703 LO= -489.731764880535 NL= 17.620944122769 EW= 187.279955204126 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 783, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines (10213) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05900 22.78 6 1 2 17 decide_correction_vector 0.05500 21.24 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.22 54 3 4 15 m_ES_Vnonlocal_W 0.04100 15.83 8 4 5 20 prepare_Hloc_phi 0.04000 15.44 6 5 6 11 betar_dot_Psi 0.03100 11.97 10 6 7 8 m_XC_cal_potential 0.02400 9.27 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.02 2 8 9 22 m_CD_softpart 0.00800 3.09 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.32 6 10 Total cputime of ( 10213 )-th iteration 0.25900 / 2216.053 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10214 273 1 2 ---- TOTAL ENERGY FOR 10214 -TH ITER= -76.057723602942 edel = -0.261656D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.720101056262 HA= 282.492639010777 XC= -24.273731234261 LO= -575.020028716075 NL= 20.743341076230 EW= 187.279955204126 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 37, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10215 273 1 3 ---- TOTAL ENERGY FOR 10215 -TH ITER= -77.773862485595 edel = -0.171614D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.664664073889 HA= 280.215254778595 XC= -24.390909557332 LO= -572.211353665848 NL= 19.668526680975 EW= 187.279955204126 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10216 273 1 4 ---- TOTAL ENERGY FOR 10216 -TH ITER= -78.206225008325 edel = -0.432363D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.214898822895 HA= 276.825753983438 XC= -24.276724680892 LO= -568.158132264510 NL= 18.908023926617 EW= 187.279955204126 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10217 273 1 5 ---- TOTAL ENERGY FOR 10217 -TH ITER= -78.446332323225 edel = -0.240107D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.327515125286 HA= 272.918468741598 XC= -23.959733282202 LO= -562.647849555750 NL= 17.635311443716 EW= 187.279955204126 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10218 273 1 6 ---- TOTAL ENERGY FOR 10218 -TH ITER= -78.472536718664 edel = -0.262044D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.322769154506 HA= 272.320350466711 XC= -23.956072521379 LO= -562.032248074165 NL= 17.592709051536 EW= 187.279955204126 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10219 273 1 7 ---- TOTAL ENERGY FOR 10219 -TH ITER= -78.517462475372 edel = -0.449258D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.317899309745 HA= 270.722812427965 XC= -23.954394778974 LO= -560.378962914413 NL= 17.495228276179 EW= 187.279955204126 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10220 273 1 8 ---- TOTAL ENERGY FOR 10220 -TH ITER= -78.534744701477 edel = -0.172822D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.268353862416 HA= 269.980764328981 XC= -23.936352030094 LO= -559.575860095223 NL= 17.448394028317 EW= 187.279955204126 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 287, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10221 273 1 9 ---- TOTAL ENERGY FOR 10221 -TH ITER= -78.579883280228 edel = -0.451386D-01 : SOLVER = SUBMAT + RMM3 KI= 30.177864754415 HA= 267.157326020107 XC= -23.902066565142 LO= -556.712976641677 NL= 17.420013947943 EW= 187.279955204126 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1271, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines (10221) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.48 8 1 2 11 betar_dot_Psi 0.03000 19.11 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 18.47 36 3 4 8 m_XC_cal_potential 0.02300 14.65 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.28 2 5 6 22 m_CD_softpart 0.00700 4.46 1 6 7 12 energy_eigen_values 0.00600 3.82 2 7 8 10 modified_gram_schmidt 0.00200 1.27 2 8 9 23 m_CD_hardpart 0.00100 0.64 1 9 Total cputime of ( 10221 )-th iteration 0.15700 / 2218.008 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10222 273 1 10 ---- TOTAL ENERGY FOR 10222 -TH ITER= -78.592507676181 edel = -0.126244D-01 : SOLVER = SUBMAT + RMM3 KI= 30.119548685441 HA= 265.655421488213 XC= -23.880946867876 LO= -555.158697243427 NL= 17.392211057342 EW= 187.279955204126 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 359, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10223 273 1 11 ---- TOTAL ENERGY FOR 10223 -TH ITER= -78.593842266115 edel = -0.133459D-02 : SOLVER = SUBMAT + RMM3 KI= 30.133099203184 HA= 265.913654102482 XC= -23.885226014771 LO= -555.439734823683 NL= 17.404410062547 EW= 187.279955204126 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2479, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10224 273 1 12 ---- TOTAL ENERGY FOR 10224 -TH ITER= -78.597094733416 edel = -0.325247D-02 : SOLVER = SUBMAT + RMM3 KI= 30.134760207805 HA= 265.189531212182 XC= -23.884991950794 LO= -554.728820400087 NL= 17.412470993352 EW= 187.279955204126 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3372, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines (10224) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03900 22.67 8 1 2 11 betar_dot_Psi 0.03000 17.44 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 16.86 36 3 4 8 m_XC_cal_potential 0.02800 16.28 2 4 5 16 evolve_WFs_in_subspace 0.01300 7.56 2 5 6 22 m_CD_softpart 0.01000 5.81 1 6 7 12 energy_eigen_values 0.00600 3.49 2 7 8 10 modified_gram_schmidt 0.00400 2.33 2 8 9 23 m_CD_hardpart 0.00200 1.16 1 9 Total cputime of ( 10224 )-th iteration 0.17200 / 2218.495 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10225 273 1 13 ---- TOTAL ENERGY FOR 10225 -TH ITER= -78.603387799588 edel = -0.629307D-02 : SOLVER = SUBMAT + RMM3 KI= 30.097727908640 HA= 264.065894898993 XC= -23.870173759421 LO= -553.578088990972 NL= 17.401296939046 EW= 187.279955204126 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3886, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines (10225) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 24.84 8 1 2 11 betar_dot_Psi 0.03000 18.63 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 17.39 36 3 4 8 m_XC_cal_potential 0.02300 14.29 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.07 2 5 6 22 m_CD_softpart 0.00700 4.35 1 6 7 12 energy_eigen_values 0.00600 3.73 2 7 8 10 modified_gram_schmidt 0.00200 1.24 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 10225 )-th iteration 0.16100 / 2218.656 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10226 273 1 14 ---- TOTAL ENERGY FOR 10226 -TH ITER= -78.604614544400 edel = -0.122674D-02 : SOLVER = SUBMAT + RMM3 KI= 30.067924413062 HA= 263.389153612276 XC= -23.858132923322 LO= -552.866020367633 NL= 17.382505517092 EW= 187.279955204126 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2200, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10227 273 1 15 ---- TOTAL ENERGY FOR 10227 -TH ITER= -78.604934918821 edel = -0.320374D-03 : SOLVER = SUBMAT + RMM3 KI= 30.053304518496 HA= 263.306751379131 XC= -23.853061673242 LO= -552.763372379967 NL= 17.371488032634 EW= 187.279955204126 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1819, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10228 273 1 16 ---- TOTAL ENERGY FOR 10228 -TH ITER= -78.604963818606 edel = -0.288998D-04 : SOLVER = SUBMAT + RMM3 KI= 30.048087905477 HA= 263.268300800295 XC= -23.851349216007 LO= -552.720833056504 NL= 17.370874544006 EW= 187.279955204126 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10229 273 1 17 ---- TOTAL ENERGY FOR 10229 -TH ITER= -78.605029559448 edel = -0.657408D-04 : SOLVER = SUBMAT + RMM3 KI= 30.051688371104 HA= 263.410809135348 XC= -23.853086478101 LO= -552.868037397095 NL= 17.373641605170 EW= 187.279955204126 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10230 273 1 18 ---- TOTAL ENERGY FOR 10230 -TH ITER= -78.605032649831 edel = -0.309038D-05 : SOLVER = SUBMAT + RMM3 KI= 30.050867027967 HA= 263.416947374852 XC= -23.852799059447 LO= -552.873144250939 NL= 17.373141053611 EW= 187.279955204126 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10231 273 1 19 ---- TOTAL ENERGY FOR 10231 -TH ITER= -78.605061756710 edel = -0.291069D-04 : SOLVER = SUBMAT + RMM3 KI= 30.049357917111 HA= 263.360453617375 XC= -23.852079456776 LO= -552.816016951996 NL= 17.373267913450 EW= 187.279955204126 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10232 273 1 20 ---- TOTAL ENERGY FOR 10232 -TH ITER= -78.605070121398 edel = -0.836469D-05 : SOLVER = SUBMAT + RMM3 KI= 30.047515648006 HA= 263.300160363134 XC= -23.851324758309 LO= -552.753543068267 NL= 17.372166489911 EW= 187.279955204126 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10233 273 1 21 ---- TOTAL ENERGY FOR 10233 -TH ITER= -78.605071293764 edel = -0.117237D-05 : SOLVER = SUBMAT + RMM3 KI= 30.047298166751 HA= 263.284240765281 XC= -23.851249228075 LO= -552.737424469566 NL= 17.372108267718 EW= 187.279955204126 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10234 273 1 22 ---- TOTAL ENERGY FOR 10234 -TH ITER= -78.605071573103 edel = -0.279339D-06 : SOLVER = SUBMAT + RMM3 KI= 30.047248260754 HA= 263.279237775382 XC= -23.851225110415 LO= -552.732398752260 NL= 17.372111049311 EW= 187.279955204126 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10235 273 1 23 ---- TOTAL ENERGY FOR 10235 -TH ITER= -78.605072124752 edel = -0.551649D-06 : SOLVER = SUBMAT + RMM3 KI= 30.047358400359 HA= 263.284015156411 XC= -23.851268577574 LO= -552.737329647274 NL= 17.372197339200 EW= 187.279955204126 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10236 273 1 24 ---- TOTAL ENERGY FOR 10236 -TH ITER= -78.605072512149 edel = -0.387397D-06 : SOLVER = SUBMAT + RMM3 KI= 30.047618128667 HA= 263.293713777558 XC= -23.851370170783 LO= -552.747336746898 NL= 17.372347295180 EW= 187.279955204126 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10237 273 1 25 ---- TOTAL ENERGY FOR 10237 -TH ITER= -78.605072606510 edel = -0.943606D-07 : SOLVER = SUBMAT + RMM3 KI= 30.047592834697 HA= 263.294978653189 XC= -23.851358717790 LO= -552.748558500330 NL= 17.372317919598 EW= 187.279955204126 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10238 273 1 26 ---- TOTAL ENERGY FOR 10238 -TH ITER= -78.605072670600 edel = -0.640901D-07 : SOLVER = SUBMAT + RMM3 KI= 30.047580887056 HA= 263.297486519263 XC= -23.851353889117 LO= -552.751049699716 NL= 17.372308307787 EW= 187.279955204126 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10239 273 1 27 ---- TOTAL ENERGY FOR 10239 -TH ITER= -78.605072697168 edel = -0.265685D-07 : SOLVER = SUBMAT + RMM3 KI= 30.047552314408 HA= 263.296732444999 XC= -23.851342250457 LO= -552.750268763882 NL= 17.372298353638 EW= 187.279955204126 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10240 273 1 28 ---- TOTAL ENERGY FOR 10240 -TH ITER= -78.605072707024 edel = -0.985615D-08 : SOLVER = SUBMAT + RMM3 KI= 30.047549638019 HA= 263.296361651755 XC= -23.851341286022 LO= -552.749898092820 NL= 17.372300177917 EW= 187.279955204126 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10241 273 1 29 ---- TOTAL ENERGY FOR 10241 -TH ITER= -78.605072716691 edel = -0.966631D-08 : SOLVER = SUBMAT + RMM3 KI= 30.047528002231 HA= 263.295430883752 XC= -23.851332063055 LO= -552.748943584202 NL= 17.372288840457 EW= 187.279955204126 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10242 273 1 30 ---- TOTAL ENERGY FOR 10242 -TH ITER= -78.605072719782 edel = -0.309151D-08 : SOLVER = SUBMAT + RMM3 KI= 30.047523322823 HA= 263.295121573871 XC= -23.851330268813 LO= -552.748633950945 NL= 17.372291399155 EW= 187.279955204126 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10243 273 1 31 ---- TOTAL ENERGY FOR 10243 -TH ITER= -78.605072722440 edel = -0.265783D-08 : SOLVER = SUBMAT + RMM3 KI= 30.047515880493 HA= 263.294888434974 XC= -23.851326966388 LO= -552.748392536746 NL= 17.372287261100 EW= 187.279955204126 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10244 273 1 32 ---- TOTAL ENERGY FOR 10244 -TH ITER= -78.605072723466 edel = -0.102588D-08 : SOLVER = SUBMAT + RMM3 KI= 30.047516126719 HA= 263.294951176362 XC= -23.851327220376 LO= -552.748455421799 NL= 17.372287411503 EW= 187.279955204126 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1026D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 10244 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 2 8.426771 5.394589 10.613383 0.000164 0.000000 0.000982 0.000996 !forc 2 12 5.783642 1.798196 34.217993 -0.000164 0.000000 -0.000982 0.000996 !forc 3 11 9.898640 1.798196 32.799115 0.000159 0.000000 -0.000935 0.000949 !forc 4 1 4.311773 5.394589 12.032261 -0.000159 0.000000 0.000935 0.000949 !forc 5 3 3.819325 1.798196 9.292183 -0.000025 0.000000 0.000942 0.000942 !forc 6 13 10.391088 5.394589 35.539193 0.000025 0.000000 -0.000942 0.000942 !forc 7 4 10.494768 1.798196 9.119014 -0.000036 0.000000 0.000859 0.000860 !forc 8 14 3.715645 5.394589 35.712362 0.000036 0.000000 -0.000859 0.000860 !forc 9 7 -0.000630 5.394589 4.199380 0.000016 0.000000 0.000492 0.000492 !forc 10 17 -0.060369 1.798196 40.649642 -0.000016 0.000000 -0.000492 0.000492 STRESS TENSOR KI 0.0043176057 -0.0000000000 0.0000094707 -0.0000000000 0.0043404493 -0.0000000000 0.0000094707 -0.0000000000 0.0043953029 STRESS TENSOR G1 -0.0004287620 0.0000000000 -0.0000045822 0.0000000000 -0.0004270738 0.0000000000 -0.0000045822 0.0000000000 -0.0004391215 STRESS TENSOR G2 0.0003038458 -0.0000000000 0.0000030376 -0.0000000000 0.0003037704 -0.0000000000 0.0000030376 -0.0000000000 0.0003100969 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014622750 0.0000000000 -0.0000000000 0.0000000000 -0.0014622750 0.0000000000 -0.0000000000 0.0000000000 -0.0014622750 STRESS TENSOR XC -0.0015871913 0.0000000000 -0.0000015446 0.0000000000 -0.0015855785 0.0000000000 -0.0000015446 0.0000000000 -0.0015912996 STRESS TENSOR LO -0.1155295919 0.0000000000 0.0009990949 0.0000000000 -0.1175244797 -0.0000000000 0.0009990949 -0.0000000000 0.1110458250 STRESS TENSOR HA 0.0556392161 -0.0000000000 -0.0003147411 -0.0000000000 0.0564734545 0.0000000000 -0.0003147411 0.0000000000 -0.0549219661 STRESS TENSOR NL 0.0052927425 -0.0000000000 -0.0000534368 -0.0000000000 0.0052963003 -0.0000000000 -0.0000534368 -0.0000000000 0.0052600818 STRESS TENSOR EW 0.0518639732 -0.0000000000 -0.0006390134 -0.0000000000 0.0530035141 0.0000000000 -0.0006390134 0.0000000000 -0.0641880470 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000032458 -0.0000000000 -0.0000001703 -0.0000000000 0.0000036601 0.0000000000 -0.0000001703 0.0000000000 -0.0000001031 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000032458 -0.0000000000 -0.0000001703 -0.0000000000 0.0000036601 0.0000000000 -0.0000001703 0.0000000000 -0.0000001031 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.31177321 5.39458924 12.03226062 0.3032738 0.7500000 0.2684030 !ion 2 8.42677131 5.39458924 10.61338316 0.5914776 0.7500000 0.2368796 !ion 3 3.81932516 1.79819641 9.29218307 0.2685067 0.2500000 0.2072937 !ion 4 10.49476841 1.79819641 9.11901362 0.7362403 0.2500000 0.2036166 !ion 5 0.06355169 1.79819641 6.85006445 0.0051059 0.2500000 0.1527381 !ion 6 7.00416526 1.79819641 6.17410373 0.4913721 0.2500000 0.1378575 !ion 7 -0.00062962 5.39458924 4.19937972 0.0003561 0.7500000 0.0936338 !ion 8 7.14964264 5.39458924 3.59718972 0.5013202 0.7500000 0.0804039 !ion 9 3.37949386 5.39458924 1.29625490 0.2369256 0.7500000 0.0289959 !ion 10 10.90431196 5.39458924 1.28307804 0.7641903 0.7500000 0.0289095 !ion 11 9.89864043 1.79819641 32.79911549 0.6967262 0.2500000 0.7315970 !ion 12 5.78364232 1.79819641 34.21799295 0.4085224 0.2500000 0.7631204 !ion 13 10.39108848 5.39458924 35.53919304 0.7314933 0.7500000 0.7927063 !ion 14 3.71564523 5.39458924 35.71236249 0.2637597 0.7500000 0.7963834 !ion 15 -0.12455077 5.39458924 37.99895722 -0.0051059 0.7500000 0.8472619 !ion 16 7.20624838 5.39458924 38.65727238 0.5086279 0.7500000 0.8621425 !ion 17 -0.06036946 1.79819641 40.64964196 -0.0003561 0.2500000 0.9063662 !ion 18 7.06077099 1.79819641 41.23418639 0.4986798 0.2500000 0.9195961 !ion 19 10.83091977 1.79819641 43.53512121 0.7630744 0.2500000 0.9710041 !ion 20 3.30610167 1.79819641 43.54829807 0.2358097 0.2500000 0.9710905 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.06229851 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.011189 0.022241 0.029288 0.076586 0.087998 0.104392 ik = 2 0.035190 0.048249 0.054850 0.104483 0.105807 0.135728 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 13 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.04000 8 2 3 11 betar_dot_Psi 0.03000 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02800 36 4 5 26 m_Force_term_drv_of_flmt 0.01500 1 5 6 16 evolve_WFs_in_subspace 0.01300 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00500 2 8 9 10 modified_gram_schmidt 0.00200 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 23 m_CD_hardpart 0.00100 1 11 12 28 m_Force_term_Elocal_and_Epc 0.00100 1 12 13 30 m_CD_wd_chgq 0.00100 1 13 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303274 0.750000 0.268403 4.3118 5.3946 12.0323 1 1 1 !** 2 0.591478 0.750000 0.236880 8.4268 5.3946 10.6134 1 1 1 !** 3 0.268507 0.250000 0.207294 3.8193 1.7982 9.2922 1 1 1 !** 4 0.736240 0.250000 0.203617 10.4948 1.7982 9.1190 1 1 1 !** 5 0.005106 0.250000 0.152738 0.0636 1.7982 6.8501 1 1 1 !** 6 0.491372 0.250000 0.137858 7.0042 1.7982 6.1741 1 1 1 !** 7 0.000356 0.750000 0.093634 -0.0006 5.3946 4.1994 1 1 1 !** 8 0.501320 0.750000 0.080404 7.1496 5.3946 3.5972 1 1 1 !** 9 0.236926 0.750000 0.028996 3.3795 5.3946 1.2963 1 1 1 !** 10 0.764190 0.750000 0.028909 10.9043 5.3946 1.2831 1 1 1 !** 11 0.696726 0.250000 0.731597 9.8986 1.7982 32.7991 1 1 1 !** 12 0.408522 0.250000 0.763120 5.7836 1.7982 34.2180 1 1 1 !** 13 0.731493 0.750000 0.792706 10.3911 5.3946 35.5392 1 1 1 !** 14 0.263760 0.750000 0.796383 3.7156 5.3946 35.7124 1 1 1 !** 15 -0.005106 0.750000 0.847262 -0.1246 5.3946 37.9990 1 1 1 !** 16 0.508628 0.750000 0.862142 7.2062 5.3946 38.6573 1 1 1 !** 17 -0.000356 0.250000 0.906366 -0.0604 1.7982 40.6496 1 1 1 !** 18 0.498680 0.250000 0.919596 7.0608 1.7982 41.2342 1 1 1 !** 19 0.763074 0.250000 0.971004 10.8309 1.7982 43.5351 1 1 1 !** 20 0.235810 0.250000 0.971091 3.3061 1.7982 43.5483 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2714127180 -0.0000000000 -0.0176455642 b_vector -0.0000000000 7.1927856490 -0.0000000000 c_vector -0.0609990816 0.0000000000 44.8490216750 -- stress tensor obtained from iteration_unit_cell 273 -- -0.0000032458 -0.0000000000 -0.0000001703 -0.0000000000 0.0000036601 0.0000000000 -0.0000001703 0.0000000000 -0.0000001031 -- current cps and pos -- 4.3117732092 5.3945892367 12.0322606167 0.3032737986 0.7500000000 0.2684030020 8.4267713141 5.3945892367 10.6133831594 0.5914775868 0.7500000000 0.2368796401 3.8193251609 1.7981964122 9.2921830688 0.2685066968 0.2500000000 0.2072937307 10.4947684099 1.7981964122 9.1190136210 0.7362402758 0.2500000000 0.2036165931 0.0635516864 1.7981964122 6.8500644529 0.0051059115 0.2500000000 0.1527381043 7.0041652571 1.7981964122 6.1741037348 0.4913721281 0.2500000000 0.1378575060 -0.0006296237 5.3945892367 4.1993797189 0.0003560933 0.7500000000 0.0936338374 7.1496426425 5.3945892367 3.5971897167 0.5013201809 0.7500000000 0.0804038898 3.3794938628 5.3945892367 1.2962549013 0.2369255693 0.7500000000 0.0289958518 10.9043119648 5.3945892367 1.2830780398 0.7641903176 0.7500000000 0.0289094959 9.8986404272 1.7981964122 32.7991154942 0.6967262014 0.2500000000 0.7315969980 5.7836423224 1.7981964122 34.2179929514 0.4085224132 0.2500000000 0.7631203599 10.3910884755 5.3945892367 35.5391930421 0.7314933032 0.7500000000 0.7927062693 3.7156452265 5.3945892367 35.7123624899 0.2637597242 0.7500000000 0.7963834069 -0.1245507680 5.3945892367 37.9989572221 -0.0051059115 0.7500000000 0.8472618957 7.2062483794 5.3945892367 38.6572723760 0.5086278719 0.7500000000 0.8621424940 -0.0603694579 1.7981964122 40.6496419561 -0.0003560933 0.2500000000 0.9063661626 7.0607709939 1.7981964122 41.2341863941 0.4986798191 0.2500000000 0.9195961102 10.8309197736 1.7981964122 43.5351212096 0.7630744307 0.2500000000 0.9710041482 3.3061016716 1.7981964122 43.5482980711 0.2358096824 0.2500000000 0.9710905041 -- max. stress : 0.0000036601 -- -- force acting on the unit cell -- a_vector -0.0000463187 -0.0000000000 -0.0000024287 b_vector 0.0000000000 0.0000263267 0.0000000000 c_vector -0.0000074401 0.0000000000 -0.0000046130 !** WARNING dx dot dg is negative for history 4 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0014413164 0.0000000000 -0.0000439412 b_vector 0.0000000000 0.0008516506 0.0000000000 c_vector -0.0001351821 0.0000000000 -0.0026407144 max: 0.0026407144 -- new lattice -- a_vector 14.2699714016 -0.0000000000 -0.0176895053 b_vector -0.0000000000 7.1936372996 -0.0000000000 c_vector -0.0611342637 0.0000000000 44.8463809606 -- new cps and pos -- 4.3112998125 5.3952279747 12.0315385148 0.3032737986 0.7500000000 0.2684030020 8.4258867858 5.3952279747 10.6127316378 0.5914775868 0.7500000000 0.2368796401 3.8189101354 1.7984093249 9.2916238667 0.2685066968 0.2500000000 0.2072937307 10.4936797294 1.7984093249 9.1184435765 0.7362402758 0.2500000000 0.2036165931 0.0635236797 1.7984093249 6.8496608908 0.0051059115 0.2500000000 0.1527381043 7.0034383985 1.7984093249 6.1737181011 0.4913721281 0.2500000000 0.1378575060 -0.0006427946 5.3952279747 4.1991324430 0.0003560933 0.7500000000 0.0936338374 7.1489092123 5.3952279747 3.5969553644 0.5013201809 0.7500000000 0.0804038898 3.3791484584 5.3952279747 1.2961679207 0.2369255693 0.7500000000 0.0289958518 10.9032066167 5.3952279747 1.2829681187 0.7641903176 0.7500000000 0.0289094959 9.8975373255 1.7984093249 32.7971529405 0.6967262014 0.2500000000 0.7315969980 5.7829503521 1.7984093249 34.2159598175 0.4085224132 0.2500000000 0.7631203599 10.3899270026 5.3952279747 35.5370675886 0.7314933032 0.7500000000 0.7927062693 3.7151574085 5.3952279747 35.7102478788 0.2637597242 0.7500000000 0.7963834069 -0.1246579434 5.3952279747 37.9967200698 -0.0051059115 0.7500000000 0.8472618957 7.2053987394 5.3952279747 38.6549733542 0.5086278719 0.7500000000 0.8621424940 -0.0604914691 1.7984093249 40.6472485176 -0.0003560933 0.2500000000 0.9063661626 7.0599279256 1.7984093249 41.2317360909 0.4986798191 0.2500000000 0.9195961102 10.8296886795 1.7984093249 43.5325235346 0.7630744307 0.2500000000 0.9710041482 3.3056305212 1.7984093249 43.5457233366 0.2358096824 0.2500000000 0.9710905041 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4403 0.0000 0.0002 14.2700 -0.0000 -0.0611 0.0000 0.8734 0.0000 -0.0000 7.1936 0.0000 0.0006 -0.0000 0.1401 -0.0177 -0.0000 44.8464 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.26998 a2= 7.19364 a3= 44.84642 a.u. a = 90.00000 b = 90.14913 g = 90.00000 deg. axis angle 19.55834 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4403 0.0000 0.0002 14.2700 -0.0000 -0.0611 0.0000 0.8734 0.0000 -0.0000 7.1936 0.0000 0.0006 -0.0000 0.1401 -0.0177 -0.0000 44.8464 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.311299812 5.395227975 12.031538515 0.000000000 2 8.425886786 5.395227975 10.612731638 0.000000000 3 3.818910135 1.798409325 9.291623867 0.000000000 4 10.493679729 1.798409325 9.118443577 0.000000000 5 0.063523680 1.798409325 6.849660891 0.000000000 6 7.003438399 1.798409325 6.173718101 0.000000000 7 -0.000642795 5.395227975 4.199132443 0.000000000 8 7.148909212 5.395227975 3.596955364 0.000000000 9 3.379148458 5.395227975 1.296167921 0.000000000 10 10.903206617 5.395227975 1.282968119 0.000000000 11 9.897537325 1.798409325 32.797152941 0.000000000 12 5.782950352 1.798409325 34.215959818 0.000000000 13 10.389927003 5.395227975 35.537067589 0.000000000 14 3.715157409 5.395227975 35.710247879 0.000000000 15 -0.124657943 5.395227975 37.996720070 0.000000000 16 7.205398739 5.395227975 38.654973354 0.000000000 17 -0.060491469 1.798409325 40.647248518 0.000000000 18 7.059927926 1.798409325 41.231736091 0.000000000 19 10.829688680 1.798409325 43.532523535 0.000000000 20 3.305630521 1.798409325 43.545723337 0.000000000 === Symmetrized internal coordinates === 1 0.303273799 0.750000000 0.268403002 2 0.591477587 0.750000000 0.236879640 3 0.268506697 0.250000000 0.207293731 4 0.736240276 0.250000000 0.203616593 5 0.005105912 0.250000000 0.152738104 6 0.491372128 0.250000000 0.137857506 7 0.000356093 0.750000000 0.093633837 8 0.501320181 0.750000000 0.080403890 9 0.236925569 0.750000000 0.028995852 10 0.764190318 0.750000000 0.028909496 11 0.696726201 0.250000000 0.731596998 12 0.408522413 0.250000000 0.763120360 13 0.731493303 0.750000000 0.792706269 14 0.263759724 0.750000000 0.796383407 15 -0.005105912 0.750000000 0.847261896 16 0.508627872 0.750000000 0.862142494 17 -0.000356093 0.250000000 0.906366163 18 0.498679819 0.250000000 0.919596110 19 0.763074431 0.250000000 0.971004148 20 0.235809682 0.250000000 0.971090504 === Lattice parameters === a ,b ,c = 14.26998237 7.19363730 44.84642263 Bohr alpha,beta,gamma = 90.00000000 90.14913076 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 3.5968 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 3.5968 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 58 KNXP,KNYP,KNZP = 19 10 58 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 58 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 4987 39763 39763 !pwBS kgp_reduced = 39763 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 39763 !kgp = 39763 !kgp_reduced = 39763 !|| ista_kngp, iend_kngp = 1, 1989, mp_kngp = 1989, kngp = 39763 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 773 n_rGpv = 19 10 58 mmdim = 38 20 116 !pwBS: g_list size = 38 20 116 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 104064768 207258240 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 145724736 240985856 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1100 -0.3275 0.0699 -0.2500 -0.3750 0.5000 0.5000 2 -0.1100 -0.1092 0.0699 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 4999 4999 6175 !# JJT(=sum(iba)) = 9943 MEAN GRV = 3.99969507 !# pwbs kg_gamma = 0 ! iba( 1) = 4944, nbase( 4944, 1) = 6175 ! iba( 2) = 4999, nbase( 4999, 2) = 5653 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 1989, mp_kgpm = 1989, kgpm = 39763 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4944 <> !|| ik = 2 iba( 2) = 4999 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002074012981 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2074012981D-02 alf = 2.166667 aamin = 13.000000 ! kg = 39763 newldg = 13241 Ewald sum = 0.187257762350D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 18 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.84200 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 15 m_ES_Vnonlocal_W 0.04000 8 3 4 11 betar_dot_Psi 0.03400 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03300 42 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01500 1 7 8 16 evolve_WFs_in_subspace 0.01300 2 8 9 4 m_PP_local_part 0.01300 1 9 10 12 energy_eigen_values 0.01100 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00500 4 12 13 6 m_IS_structure_factor 0.00100 1 13 14 23 m_CD_hardpart 0.00100 1 14 15 25 m_CD_mix_pulay 0.00100 1 15 16 1 m_IS_symm_check_of_pos 0.00100 1 16 17 28 m_Force_term_Elocal_and_Epc 0.00100 1 17 18 30 m_CD_wd_chgq 0.00100 1 18 <> ---- iteration(total, unitcell, ionic, elelctronic) = 10245 274 1 1 ---- TOTAL ENERGY FOR 10245 -TH ITER= -49.781020934102 edel = 0.288241D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.555824111237 HA= 205.162529201257 XC= -22.039323571473 LO= -489.141723360774 NL= 17.423910335189 EW= 187.257762350463 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 932, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines (10245) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06100 23.92 6 1 2 17 decide_correction_vector 0.05400 21.18 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 16.86 54 3 4 20 prepare_Hloc_phi 0.04100 16.08 6 4 5 15 m_ES_Vnonlocal_W 0.03400 13.33 8 5 6 8 m_XC_cal_potential 0.02400 9.41 2 6 7 11 betar_dot_Psi 0.02100 8.24 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.88 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.71 6 9 10 22 m_CD_softpart 0.00700 2.75 1 10 Total cputime of ( 10245 )-th iteration 0.25500 / 2222.957 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10246 274 1 2 ---- TOTAL ENERGY FOR 10246 -TH ITER= -76.087205331233 edel = -0.263062D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.576145736911 HA= 282.594514723218 XC= -24.219153862143 LO= -574.910730443966 NL= 20.614256164285 EW= 187.257762350463 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 55, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10247 274 1 3 ---- TOTAL ENERGY FOR 10247 -TH ITER= -77.733342206794 edel = -0.164614D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.654307618917 HA= 279.925782772630 XC= -24.358991472981 LO= -571.850965528109 NL= 19.638768131298 EW= 187.257762350463 PC= 0.000000000000 EN= -0.000006079012 PHYSICALLY CORRECT ENERGY = -77.733339167288 ---- iteration(total, unitcell, ionic, elelctronic) = 10248 274 1 4 ---- TOTAL ENERGY FOR 10248 -TH ITER= -78.215623042155 edel = -0.482281D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.198423820393 HA= 276.302764515560 XC= -24.266765005780 LO= -567.614975614542 NL= 18.907166891752 EW= 187.257762350463 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines (10248) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06300 23.60 6 1 2 17 decide_correction_vector 0.05500 20.60 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 15.73 54 3 4 20 prepare_Hloc_phi 0.03900 14.61 6 4 5 15 m_ES_Vnonlocal_W 0.03300 12.36 8 5 6 16 evolve_WFs_in_subspace 0.02400 8.99 2 6 7 8 m_XC_cal_potential 0.02400 8.99 2 7 8 11 betar_dot_Psi 0.02200 8.24 10 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.49 6 9 10 22 m_CD_softpart 0.00700 2.62 1 10 Total cputime of ( 10248 )-th iteration 0.26700 / 2223.736 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10249 274 1 5 ---- TOTAL ENERGY FOR 10249 -TH ITER= -78.439472724855 edel = -0.223850D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.330278032668 HA= 273.096368402956 XC= -23.960173699106 LO= -562.805621130466 NL= 17.641913318631 EW= 187.257762350463 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines (10249) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06100 23.83 6 1 2 17 decide_correction_vector 0.05400 21.09 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.41 54 3 4 20 prepare_Hloc_phi 0.04000 15.62 6 4 5 15 m_ES_Vnonlocal_W 0.03500 13.67 8 5 6 8 m_XC_cal_potential 0.02400 9.38 2 6 7 11 betar_dot_Psi 0.02200 8.59 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.86 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.69 6 9 10 22 m_CD_softpart 0.00700 2.73 1 10 Total cputime of ( 10249 )-th iteration 0.25600 / 2223.992 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10250 274 1 6 ---- TOTAL ENERGY FOR 10250 -TH ITER= -78.465023989041 edel = -0.255513D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.322174523606 HA= 272.547776202882 XC= -23.955643261495 LO= -562.228648007186 NL= 17.591554202689 EW= 187.257762350463 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10251 274 1 7 ---- TOTAL ENERGY FOR 10251 -TH ITER= -78.522017078378 edel = -0.569931D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.313801912183 HA= 270.494666899735 XC= -23.953763991612 LO= -560.131149081426 NL= 17.496664832279 EW= 187.257762350463 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10252 274 1 8 ---- TOTAL ENERGY FOR 10252 -TH ITER= -78.539180257373 edel = -0.171632D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.257799173503 HA= 269.736188987807 XC= -23.933106715528 LO= -559.300320861256 NL= 17.442496807640 EW= 187.257762350463 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 255, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10253 274 1 9 ---- TOTAL ENERGY FOR 10253 -TH ITER= -78.581641566740 edel = -0.424613D-01 : SOLVER = SUBMAT + RMM3 KI= 30.167392096240 HA= 266.974201734485 XC= -23.898028053203 LO= -556.497131286966 NL= 17.414161592240 EW= 187.257762350463 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1126, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines (10253) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03200 20.51 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02900 18.59 36 2 3 11 betar_dot_Psi 0.02500 16.03 10 3 4 8 m_XC_cal_potential 0.02400 15.38 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.62 2 5 6 10 modified_gram_schmidt 0.01100 7.05 2 6 7 22 m_CD_softpart 0.00700 4.49 1 7 8 12 energy_eigen_values 0.00500 3.21 2 8 9 23 m_CD_hardpart 0.00100 0.64 1 9 Total cputime of ( 10253 )-th iteration 0.15600 / 2224.918 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10254 274 1 10 ---- TOTAL ENERGY FOR 10254 -TH ITER= -78.592545093316 edel = -0.109035D-01 : SOLVER = SUBMAT + RMM3 KI= 30.120937238251 HA= 265.657109441441 XC= -23.881095966615 LO= -555.143568048666 NL= 17.396309891811 EW= 187.257762350463 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 284, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10255 274 1 11 ---- TOTAL ENERGY FOR 10255 -TH ITER= -78.593145515442 edel = -0.600422D-03 : SOLVER = SUBMAT + RMM3 KI= 30.137306056305 HA= 265.987980983340 XC= -23.887080360861 LO= -555.498787402057 NL= 17.409672857368 EW= 187.257762350463 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2671, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10256 274 1 12 ---- TOTAL ENERGY FOR 10256 -TH ITER= -78.595482566157 edel = -0.233705D-02 : SOLVER = SUBMAT + RMM3 KI= 30.137312590558 HA= 265.275095937968 XC= -23.886362237258 LO= -554.794227225462 NL= 17.414936017574 EW= 187.257762350463 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3379, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10257 274 1 13 ---- TOTAL ENERGY FOR 10257 -TH ITER= -78.603561491991 edel = -0.807893D-02 : SOLVER = SUBMAT + RMM3 KI= 30.092106283722 HA= 263.931557562228 XC= -23.868234590737 LO= -553.413030669230 NL= 17.396277571564 EW= 187.257762350463 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4041, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10258 274 1 14 ---- TOTAL ENERGY FOR 10258 -TH ITER= -78.603389703255 edel = 0.171789D-03 : SOLVER = SUBMAT + RMM3 KI= 30.050113364885 HA= 262.836723191822 XC= -23.851050132783 LO= -552.270614558653 NL= 17.373676081011 EW= 187.257762350463 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2618, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10259 274 1 15 ---- TOTAL ENERGY FOR 10259 -TH ITER= -78.604899595912 edel = -0.150989D-02 : SOLVER = SUBMAT + RMM3 KI= 30.055193220704 HA= 263.287921060203 XC= -23.854040282362 LO= -552.723170843340 NL= 17.371434898421 EW= 187.257762350463 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2058, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10260 274 1 16 ---- TOTAL ENERGY FOR 10260 -TH ITER= -78.604939152926 edel = -0.395570D-04 : SOLVER = SUBMAT + RMM3 KI= 30.053352866280 HA= 263.341922211122 XC= -23.853279769513 LO= -552.776362385370 NL= 17.371665574093 EW= 187.257762350463 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10261 274 1 17 ---- TOTAL ENERGY FOR 10261 -TH ITER= -78.604998124889 edel = -0.589720D-04 : SOLVER = SUBMAT + RMM3 KI= 30.055975742838 HA= 263.461927289494 XC= -23.854723712111 LO= -552.901198244193 NL= 17.375258448621 EW= 187.257762350463 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10262 274 1 18 ---- TOTAL ENERGY FOR 10262 -TH ITER= -78.605050163861 edel = -0.520390D-04 : SOLVER = SUBMAT + RMM3 KI= 30.050628819036 HA= 263.381967708302 XC= -23.852685396565 LO= -552.815809529252 NL= 17.373085884155 EW= 187.257762350463 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10263 274 1 19 ---- TOTAL ENERGY FOR 10263 -TH ITER= -78.605059273441 edel = -0.910958D-05 : SOLVER = SUBMAT + RMM3 KI= 30.050062504641 HA= 263.376327615797 XC= -23.852414985690 LO= -552.809885264816 NL= 17.373088506165 EW= 187.257762350463 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10264 274 1 20 ---- TOTAL ENERGY FOR 10264 -TH ITER= -78.605077103157 edel = -0.178297D-04 : SOLVER = SUBMAT + RMM3 KI= 30.048124545943 HA= 263.297713163237 XC= -23.851551308226 LO= -552.729341117912 NL= 17.372215263338 EW= 187.257762350463 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10265 274 1 21 ---- TOTAL ENERGY FOR 10265 -TH ITER= -78.605079840374 edel = -0.273722D-05 : SOLVER = SUBMAT + RMM3 KI= 30.047734561430 HA= 263.269500166748 XC= -23.851414816311 LO= -552.700732179247 NL= 17.372070076543 EW= 187.257762350463 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10266 274 1 22 ---- TOTAL ENERGY FOR 10266 -TH ITER= -78.605080100105 edel = -0.259731D-06 : SOLVER = SUBMAT + RMM3 KI= 30.047846578311 HA= 263.260765059145 XC= -23.851455453914 LO= -552.692249804478 NL= 17.372251170370 EW= 187.257762350463 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10267 274 1 23 ---- TOTAL ENERGY FOR 10267 -TH ITER= -78.605080164916 edel = -0.648113D-07 : SOLVER = SUBMAT + RMM3 KI= 30.047817689296 HA= 263.256070169621 XC= -23.851439408319 LO= -552.687579687566 NL= 17.372288721589 EW= 187.257762350463 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10268 274 1 24 ---- TOTAL ENERGY FOR 10268 -TH ITER= -78.605080872674 edel = -0.707758D-06 : SOLVER = SUBMAT + RMM3 KI= 30.048069882906 HA= 263.266642609173 XC= -23.851538413701 LO= -552.698435030605 NL= 17.372417729090 EW= 187.257762350463 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10269 274 1 25 ---- TOTAL ENERGY FOR 10269 -TH ITER= -78.605081074218 edel = -0.201544D-06 : SOLVER = SUBMAT + RMM3 KI= 30.048002532650 HA= 263.269324278148 XC= -23.851511499609 LO= -552.701007765378 NL= 17.372349029508 EW= 187.257762350463 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10270 274 1 26 ---- TOTAL ENERGY FOR 10270 -TH ITER= -78.605081167426 edel = -0.932078D-07 : SOLVER = SUBMAT + RMM3 KI= 30.048056706707 HA= 263.275299974586 XC= -23.851534822069 LO= -552.707023646940 NL= 17.372358269827 EW= 187.257762350463 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10271 274 1 27 ---- TOTAL ENERGY FOR 10271 -TH ITER= -78.605081216856 edel = -0.494299D-07 : SOLVER = SUBMAT + RMM3 KI= 30.047999712608 HA= 263.273754896488 XC= -23.851510256032 LO= -552.705393966989 NL= 17.372306046606 EW= 187.257762350463 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10272 274 1 28 ---- TOTAL ENERGY FOR 10272 -TH ITER= -78.605081242156 edel = -0.253004D-07 : SOLVER = SUBMAT + RMM3 KI= 30.048027226405 HA= 263.273800523105 XC= -23.851522471474 LO= -552.705486287936 NL= 17.372337417282 EW= 187.257762350463 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10273 274 1 29 ---- TOTAL ENERGY FOR 10273 -TH ITER= -78.605081256619 edel = -0.144627D-07 : SOLVER = SUBMAT + RMM3 KI= 30.048015369424 HA= 263.273363851843 XC= -23.851516780435 LO= -552.705036635215 NL= 17.372330587302 EW= 187.257762350463 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10274 274 1 30 ---- TOTAL ENERGY FOR 10274 -TH ITER= -78.605081254738 edel = 0.188105D-08 : SOLVER = SUBMAT + RMM3 KI= 30.048005640173 HA= 263.273218334494 XC= -23.851512753280 LO= -552.704881714977 NL= 17.372326888389 EW= 187.257762350463 PC= 0.000000000000 EN= 0.000000000000 edeltb = 0.1881D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 10274 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 2 8.425887 5.395228 10.612732 0.000207 0.000000 0.000975 0.000997 !forc 2 12 5.782950 1.798409 34.215960 -0.000207 0.000000 -0.000975 0.000997 !forc 3 3 3.818910 1.798409 9.291624 -0.000033 0.000000 0.000984 0.000984 !forc 4 13 10.389927 5.395228 35.537068 0.000033 0.000000 -0.000984 0.000984 !forc 5 1 4.311300 5.395228 12.031539 -0.000190 0.000000 0.000938 0.000957 !forc 6 11 9.897537 1.798409 32.797153 0.000190 0.000000 -0.000938 0.000957 !forc 7 4 10.493680 1.798409 9.118444 -0.000051 0.000000 0.000892 0.000893 !forc 8 14 3.715157 5.395228 35.710248 0.000051 0.000000 -0.000892 0.000893 !forc 9 7 -0.000643 5.395228 4.199132 0.000018 0.000000 0.000536 0.000536 !forc 10 17 -0.060491 1.798409 40.647249 -0.000018 0.000000 -0.000536 0.000536 STRESS TENSOR KI 0.0043180662 -0.0000000000 0.0000094840 -0.0000000000 0.0043404071 -0.0000000000 0.0000094840 -0.0000000000 0.0043956389 STRESS TENSOR G1 -0.0004287751 0.0000000000 -0.0000045821 0.0000000000 -0.0004270935 0.0000000000 -0.0000045821 0.0000000000 -0.0004391472 STRESS TENSOR G2 0.0003038539 -0.0000000000 0.0000030376 -0.0000000000 0.0003037843 -0.0000000000 0.0000030376 -0.0000000000 0.0003101144 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014623465 0.0000000000 0.0000000000 0.0000000000 -0.0014623465 0.0000000000 0.0000000000 0.0000000000 -0.0014623465 STRESS TENSOR XC -0.0015872677 0.0000000000 -0.0000015445 0.0000000000 -0.0015856556 0.0000000000 -0.0000015445 0.0000000000 -0.0015913793 STRESS TENSOR LO -0.1155272299 0.0000000000 0.0009997274 0.0000000000 -0.1175185098 -0.0000000000 0.0009997274 -0.0000000000 0.1110419203 STRESS TENSOR HA 0.0556373620 -0.0000000000 -0.0003150527 -0.0000000000 0.0564707770 0.0000000000 -0.0003150527 0.0000000000 -0.0549198607 STRESS TENSOR NL 0.0052932325 -0.0000000000 -0.0000534277 -0.0000000000 0.0052963838 -0.0000000000 -0.0000534277 -0.0000000000 0.0052603363 STRESS TENSOR EW 0.0518630418 -0.0000000000 -0.0006393632 -0.0000000000 0.0529998798 0.0000000000 -0.0006393632 0.0000000000 -0.0641866141 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000027950 -0.0000000000 -0.0000001767 -0.0000000000 0.0000032822 -0.0000000000 -0.0000001767 -0.0000000000 0.0000000413 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000027950 -0.0000000000 -0.0000001767 -0.0000000000 0.0000032822 -0.0000000000 -0.0000001767 -0.0000000000 0.0000000413 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.31129981 5.39522797 12.03153851 0.3032738 0.7500000 0.2684030 !ion 2 8.42588679 5.39522797 10.61273164 0.5914776 0.7500000 0.2368796 !ion 3 3.81891014 1.79840932 9.29162387 0.2685067 0.2500000 0.2072937 !ion 4 10.49367973 1.79840932 9.11844358 0.7362403 0.2500000 0.2036166 !ion 5 0.06352368 1.79840932 6.84966089 0.0051059 0.2500000 0.1527381 !ion 6 7.00343840 1.79840932 6.17371810 0.4913721 0.2500000 0.1378575 !ion 7 -0.00064279 5.39522797 4.19913244 0.0003561 0.7500000 0.0936338 !ion 8 7.14890921 5.39522797 3.59695536 0.5013202 0.7500000 0.0804039 !ion 9 3.37914846 5.39522797 1.29616792 0.2369256 0.7500000 0.0289959 !ion 10 10.90320662 5.39522797 1.28296812 0.7641903 0.7500000 0.0289095 !ion 11 9.89753733 1.79840932 32.79715294 0.6967262 0.2500000 0.7315970 !ion 12 5.78295035 1.79840932 34.21595982 0.4085224 0.2500000 0.7631204 !ion 13 10.38992700 5.39522797 35.53706759 0.7314933 0.7500000 0.7927063 !ion 14 3.71515741 5.39522797 35.71024788 0.2637597 0.7500000 0.7963834 !ion 15 -0.12465794 5.39522797 37.99672007 -0.0051059 0.7500000 0.8472619 !ion 16 7.20539874 5.39522797 38.65497335 0.5086279 0.7500000 0.8621425 !ion 17 -0.06049147 1.79840932 40.64724852 -0.0003561 0.2500000 0.9063662 !ion 18 7.05992793 1.79840932 41.23173609 0.4986798 0.2500000 0.9195961 !ion 19 10.82968868 1.79840932 43.53252353 0.7630744 0.2500000 0.9710041 !ion 20 3.30563052 1.79840932 43.54572334 0.2358097 0.2500000 0.9710905 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.07282091 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.011207 0.022248 0.029301 0.076604 0.088023 0.104411 ik = 2 0.035204 0.048259 0.054859 0.104485 0.105797 0.136432 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.03400 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 36 3 4 11 betar_dot_Psi 0.02300 10 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01500 2 6 7 10 modified_gram_schmidt 0.01100 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00500 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 23 m_CD_hardpart 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303274 0.750000 0.268403 4.3113 5.3952 12.0315 1 1 1 !** 2 0.591478 0.750000 0.236880 8.4259 5.3952 10.6127 1 1 1 !** 3 0.268507 0.250000 0.207294 3.8189 1.7984 9.2916 1 1 1 !** 4 0.736240 0.250000 0.203617 10.4937 1.7984 9.1184 1 1 1 !** 5 0.005106 0.250000 0.152738 0.0635 1.7984 6.8497 1 1 1 !** 6 0.491372 0.250000 0.137858 7.0034 1.7984 6.1737 1 1 1 !** 7 0.000356 0.750000 0.093634 -0.0006 5.3952 4.1991 1 1 1 !** 8 0.501320 0.750000 0.080404 7.1489 5.3952 3.5970 1 1 1 !** 9 0.236926 0.750000 0.028996 3.3791 5.3952 1.2962 1 1 1 !** 10 0.764190 0.750000 0.028909 10.9032 5.3952 1.2830 1 1 1 !** 11 0.696726 0.250000 0.731597 9.8975 1.7984 32.7972 1 1 1 !** 12 0.408522 0.250000 0.763120 5.7830 1.7984 34.2160 1 1 1 !** 13 0.731493 0.750000 0.792706 10.3899 5.3952 35.5371 1 1 1 !** 14 0.263760 0.750000 0.796383 3.7152 5.3952 35.7102 1 1 1 !** 15 -0.005106 0.750000 0.847262 -0.1247 5.3952 37.9967 1 1 1 !** 16 0.508628 0.750000 0.862142 7.2054 5.3952 38.6550 1 1 1 !** 17 -0.000356 0.250000 0.906366 -0.0605 1.7984 40.6472 1 1 1 !** 18 0.498680 0.250000 0.919596 7.0599 1.7984 41.2317 1 1 1 !** 19 0.763074 0.250000 0.971004 10.8297 1.7984 43.5325 1 1 1 !** 20 0.235810 0.250000 0.971091 3.3056 1.7984 43.5457 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2699714016 -0.0000000000 -0.0176895053 b_vector -0.0000000000 7.1936372996 -0.0000000000 c_vector -0.0611342637 0.0000000000 44.8463809606 -- stress tensor obtained from iteration_unit_cell 274 -- -0.0000027950 -0.0000000000 -0.0000001767 -0.0000000000 0.0000032822 -0.0000000000 -0.0000001767 -0.0000000000 0.0000000413 -- current cps and pos -- 4.3112998125 5.3952279747 12.0315385148 0.3032737986 0.7500000000 0.2684030020 8.4258867858 5.3952279747 10.6127316378 0.5914775868 0.7500000000 0.2368796401 3.8189101354 1.7984093249 9.2916238667 0.2685066968 0.2500000000 0.2072937307 10.4936797294 1.7984093249 9.1184435765 0.7362402758 0.2500000000 0.2036165931 0.0635236797 1.7984093249 6.8496608908 0.0051059115 0.2500000000 0.1527381043 7.0034383985 1.7984093249 6.1737181011 0.4913721281 0.2500000000 0.1378575060 -0.0006427946 5.3952279747 4.1991324430 0.0003560933 0.7500000000 0.0936338374 7.1489092123 5.3952279747 3.5969553644 0.5013201809 0.7500000000 0.0804038898 3.3791484584 5.3952279747 1.2961679207 0.2369255693 0.7500000000 0.0289958518 10.9032066167 5.3952279747 1.2829681187 0.7641903176 0.7500000000 0.0289094959 9.8975373255 1.7984093249 32.7971529405 0.6967262014 0.2500000000 0.7315969980 5.7829503521 1.7984093249 34.2159598175 0.4085224132 0.2500000000 0.7631203599 10.3899270026 5.3952279747 35.5370675886 0.7314933032 0.7500000000 0.7927062693 3.7151574085 5.3952279747 35.7102478788 0.2637597242 0.7500000000 0.7963834069 -0.1246579434 5.3952279747 37.9967200698 -0.0051059115 0.7500000000 0.8472618957 7.2053987394 5.3952279747 38.6549733542 0.5086278719 0.7500000000 0.8621424940 -0.0604914691 1.7984093249 40.6472485176 -0.0003560933 0.2500000000 0.9063661626 7.0599279256 1.7984093249 41.2317360909 0.4986798191 0.2500000000 0.9195961102 10.8296886795 1.7984093249 43.5325235346 0.7630744307 0.2500000000 0.9710041482 3.3056305212 1.7984093249 43.5457233366 0.2358096824 0.2500000000 0.9710905041 -- max. stress : 0.0000032822 -- -- force acting on the unit cell -- a_vector -0.0000398820 -0.0000000000 -0.0000025227 b_vector 0.0000000000 0.0000236109 -0.0000000000 c_vector -0.0000077549 0.0000000000 0.0000018649 !** WARNING dx dot dg is negative for history 3 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0011371325 0.0000000000 -0.0000367591 b_vector 0.0000000000 0.0006719791 0.0000000000 c_vector -0.0001130556 0.0000000000 -0.0019453156 max: 0.0019453156 -- new lattice -- a_vector 14.2688342691 -0.0000000000 -0.0177262644 b_vector -0.0000000000 7.1943092787 -0.0000000000 c_vector -0.0612473193 0.0000000000 44.8444356450 -- new cps and pos -- 4.3109246055 5.3957319590 12.0310052382 0.3032737986 0.7500000000 0.2684030020 8.4251874169 5.3957319590 10.6122490899 0.5914775868 0.7500000000 0.2368796401 3.8185813720 1.7985773197 9.2912107449 0.2685066968 0.2500000000 0.2072937307 10.4928195066 1.7985773197 9.1180204145 0.7362402758 0.2500000000 0.2036165931 0.0635006057 1.7985773197 6.8493635793 0.0051059115 0.2500000000 0.1527381043 7.0028640577 1.7985773197 6.1734318624 0.4913721281 0.2500000000 0.1378575060 -0.0006537853 5.3957319590 4.1989502826 0.0003560933 0.7500000000 0.0936338374 7.1483300548 5.3957319590 3.5967805254 0.5013201809 0.7500000000 0.0804038898 3.3788757645 5.3957319590 1.2961028055 0.2369255693 0.7500000000 0.0289958518 10.9023343627 5.3957319590 1.2828837897 0.7641903176 0.7500000000 0.0289094959 9.8966623443 1.7985773197 32.7957041425 0.6967262014 0.2500000000 0.7315969980 5.7823995329 1.7985773197 34.2144602907 0.4085224132 0.2500000000 0.7631203599 10.3890055778 5.3957319590 35.5354986357 0.7314933032 0.7500000000 0.7927062693 3.7147674431 5.3957319590 35.7086889662 0.2637597242 0.7500000000 0.7963834069 -0.1247479250 5.3957319590 37.9950720657 -0.0051059115 0.7500000000 0.8472618957 7.2047228921 5.3957319590 38.6532775183 0.5086278719 0.7500000000 0.8621424940 -0.0605935340 1.7985773197 40.6454853624 -0.0003560933 0.2500000000 0.9063661626 7.0592568950 1.7985773197 41.2299288552 0.4986798191 0.2500000000 0.9195961102 10.8287111853 1.7985773197 43.5306065752 0.7630744307 0.2500000000 0.9710041482 3.3052525871 1.7985773197 43.5438255910 0.2358096824 0.2500000000 0.9710905041 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4403 0.0000 0.0002 14.2688 -0.0000 -0.0612 0.0000 0.8734 0.0000 -0.0000 7.1943 0.0000 0.0006 -0.0000 0.1401 -0.0177 -0.0000 44.8444 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.26885 a2= 7.19431 a3= 44.84448 a.u. a = 90.00000 b = 90.14943 g = 90.00000 deg. axis angle 19.55822 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4403 0.0000 0.0002 14.2688 -0.0000 -0.0612 0.0000 0.8734 0.0000 -0.0000 7.1943 0.0000 0.0006 -0.0000 0.1401 -0.0177 -0.0000 44.8444 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.310924605 5.395731959 12.031005238 0.000000000 2 8.425187417 5.395731959 10.612249090 0.000000000 3 3.818581372 1.798577320 9.291210745 0.000000000 4 10.492819507 1.798577320 9.118020414 0.000000000 5 0.063500606 1.798577320 6.849363579 0.000000000 6 7.002864058 1.798577320 6.173431862 0.000000000 7 -0.000653785 5.395731959 4.198950283 0.000000000 8 7.148330055 5.395731959 3.596780525 0.000000000 9 3.378875764 5.395731959 1.296102805 0.000000000 10 10.902334363 5.395731959 1.282883790 0.000000000 11 9.896662344 1.798577320 32.795704142 0.000000000 12 5.782399533 1.798577320 34.214460291 0.000000000 13 10.389005578 5.395731959 35.535498636 0.000000000 14 3.714767443 5.395731959 35.708688966 0.000000000 15 -0.124747925 5.395731959 37.995072066 0.000000000 16 7.204722892 5.395731959 38.653277518 0.000000000 17 -0.060593534 1.798577320 40.645485362 0.000000000 18 7.059256895 1.798577320 41.229928855 0.000000000 19 10.828711185 1.798577320 43.530606575 0.000000000 20 3.305252587 1.798577320 43.543825591 0.000000000 === Symmetrized internal coordinates === 1 0.303273799 0.750000000 0.268403002 2 0.591477587 0.750000000 0.236879640 3 0.268506697 0.250000000 0.207293731 4 0.736240276 0.250000000 0.203616593 5 0.005105912 0.250000000 0.152738104 6 0.491372128 0.250000000 0.137857506 7 0.000356093 0.750000000 0.093633837 8 0.501320181 0.750000000 0.080403890 9 0.236925569 0.750000000 0.028995852 10 0.764190318 0.750000000 0.028909496 11 0.696726201 0.250000000 0.731596998 12 0.408522413 0.250000000 0.763120360 13 0.731493303 0.750000000 0.792706269 14 0.263759724 0.750000000 0.796383407 15 -0.005105912 0.750000000 0.847261896 16 0.508627872 0.750000000 0.862142494 17 -0.000356093 0.250000000 0.906366163 18 0.498679819 0.250000000 0.919596110 19 0.763074431 0.250000000 0.971004148 20 0.235809682 0.250000000 0.971090504 === Lattice parameters === a ,b ,c = 14.26884528 7.19430928 44.84447747 Bohr alpha,beta,gamma = 90.00000000 90.14943186 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 3.5972 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 3.5972 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 58 KNXP,KNYP,KNZP = 19 10 58 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 58 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 4987 39763 39763 !pwBS kgp_reduced = 39763 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 39763 !kgp = 39763 !kgp_reduced = 39763 !|| ista_kngp, iend_kngp = 1, 1989, mp_kngp = 1989, kngp = 39763 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 773 n_rGpv = 19 10 58 mmdim = 38 20 116 !pwBS: g_list size = 38 20 116 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 237137280 240985984 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 145708864 145708992 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1100 -0.3275 0.0699 -0.2500 -0.3750 0.5000 0.5000 2 -0.1100 -0.1092 0.0699 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 4999 4999 6175 !# JJT(=sum(iba)) = 9943 MEAN GRV = 3.99971788 !# pwbs kg_gamma = 0 ! iba( 1) = 4944, nbase( 4944, 1) = 6175 ! iba( 2) = 4999, nbase( 4999, 2) = 5653 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 1989, mp_kgpm = 1989, kgpm = 39763 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4944 <> !|| ik = 2 iba( 2) = 4999 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002074074512 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2074074512D-02 alf = 2.166667 aamin = 13.000000 ! kg = 39763 newldg = 13241 Ewald sum = 0.187241165376D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.83800 1 1 2 8 m_XC_cal_potential 0.08900 4 2 3 15 m_ES_Vnonlocal_W 0.03400 8 3 4 13 m_ES_WF_in_Rspace(1) 0.03300 42 4 5 11 betar_dot_Psi 0.02900 12 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 16 evolve_WFs_in_subspace 0.01500 2 8 9 10 modified_gram_schmidt 0.01300 4 9 10 4 m_PP_local_part 0.01300 1 10 11 12 energy_eigen_values 0.01100 4 11 12 22 m_CD_softpart 0.00700 1 12 13 25 m_CD_mix_pulay 0.00100 1 13 14 23 m_CD_hardpart 0.00100 1 14 15 30 m_CD_wd_chgq 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 10275 275 1 1 ---- TOTAL ENERGY FOR 10275 -TH ITER= -49.655037165972 edel = 0.289500D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.675543636205 HA= 206.832218787116 XC= -22.017896543044 LO= -490.799527428002 NL= 17.413459005621 EW= 187.241165376132 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 978, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines (10275) >> no id subroutine name time(sec) r(%) count no(2) 1 17 decide_correction_vector 0.05600 21.71 6 1 2 21 evolve_WFs_in_subspace 0.05500 21.32 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04500 17.44 54 3 4 15 m_ES_Vnonlocal_W 0.04200 16.28 8 4 5 20 prepare_Hloc_phi 0.04000 15.50 6 5 6 11 betar_dot_Psi 0.03000 11.63 10 6 7 8 m_XC_cal_potential 0.02400 9.30 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.04 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00800 3.10 6 9 10 22 m_CD_softpart 0.00800 3.10 1 10 Total cputime of ( 10275 )-th iteration 0.25800 / 2229.533 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10276 275 1 2 ---- TOTAL ENERGY FOR 10276 -TH ITER= -75.881771980750 edel = -0.262267D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.709335981372 HA= 284.238218990504 XC= -24.231762233838 LO= -576.437980524687 NL= 20.599595315268 EW= 187.241165376132 PC= 0.000000000000 EN= -0.000344885501 PHYSICALLY CORRECT ENERGY = -75.881599537999 ### Warning(4202): Number of <> = 101, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10277 275 1 3 ---- TOTAL ENERGY FOR 10277 -TH ITER= -77.683703534034 edel = -0.180193D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.691651028082 HA= 280.890778999081 XC= -24.367884330464 LO= -572.732156242553 NL= 19.592741635688 EW= 187.241165376132 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10278 275 1 4 ---- TOTAL ENERGY FOR 10278 -TH ITER= -78.228455364676 edel = -0.544752D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.230834094737 HA= 275.582517370179 XC= -24.273804605919 LO= -566.912998046460 NL= 18.903830446654 EW= 187.241165376132 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10279 275 1 5 ---- TOTAL ENERGY FOR 10279 -TH ITER= -78.452732157403 edel = -0.224277D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.378429121812 HA= 272.597836479582 XC= -23.975848096279 LO= -562.382765604782 NL= 17.688450566131 EW= 187.241165376132 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10280 275 1 6 ---- TOTAL ENERGY FOR 10280 -TH ITER= -78.477832331011 edel = -0.251002D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.324635407978 HA= 272.069830098892 XC= -23.956553079884 LO= -561.749044505035 NL= 17.592134370906 EW= 187.241165376132 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10281 275 1 7 ---- TOTAL ENERGY FOR 10281 -TH ITER= -78.515767069948 edel = -0.379347D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.310198582504 HA= 270.763641367150 XC= -23.951529602151 LO= -560.366934549070 NL= 17.487691755485 EW= 187.241165376132 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10282 275 1 8 ---- TOTAL ENERGY FOR 10282 -TH ITER= -78.535655117989 edel = -0.198880D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.244620762742 HA= 269.888312659461 XC= -23.927904731798 LO= -559.412128026373 NL= 17.430278841846 EW= 187.241165376132 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 765, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10283 275 1 9 ---- TOTAL ENERGY FOR 10283 -TH ITER= -78.587997222509 edel = -0.523421D-01 : SOLVER = SUBMAT + RMM3 KI= 30.140579288428 HA= 266.138943698875 XC= -23.889649747098 LO= -555.619481875861 NL= 17.400446037015 EW= 187.241165376132 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1813, (node 0) = 0 << CPU Time Consumption -- TOP 8 Subroutines (10283) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03900 24.53 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03000 18.87 36 2 3 11 betar_dot_Psi 0.03000 18.87 10 3 4 8 m_XC_cal_potential 0.02300 14.47 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.81 2 5 6 22 m_CD_softpart 0.00700 4.40 1 6 7 12 energy_eigen_values 0.00500 3.14 2 7 8 10 modified_gram_schmidt 0.00200 1.26 2 8 Total cputime of ( 10283 )-th iteration 0.15900 / 2231.501 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10284 275 1 10 ---- TOTAL ENERGY FOR 10284 -TH ITER= -78.597051974327 edel = -0.905475D-02 : SOLVER = SUBMAT + RMM3 KI= 30.096016771217 HA= 264.663893789576 XC= -23.873328204673 LO= -554.111412744812 NL= 17.386613038234 EW= 187.241165376132 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 390, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10285 275 1 11 ---- TOTAL ENERGY FOR 10285 -TH ITER= -78.593223715349 edel = 0.382826D-02 : SOLVER = SUBMAT + RMM3 KI= 30.146758942613 HA= 265.921149233004 XC= -23.889796893989 LO= -555.432832803632 NL= 17.420332430524 EW= 187.241165376132 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2044, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10286 275 1 12 ---- TOTAL ENERGY FOR 10286 -TH ITER= -78.596339884765 edel = -0.311617D-02 : SOLVER = SUBMAT + RMM3 KI= 30.137871475576 HA= 265.382352958734 XC= -23.885922353640 LO= -554.885466788929 NL= 17.413659447362 EW= 187.241165376132 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2553, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10287 275 1 13 ---- TOTAL ENERGY FOR 10287 -TH ITER= -78.602131955027 edel = -0.579207D-02 : SOLVER = SUBMAT + RMM3 KI= 30.108553518362 HA= 264.507974860025 XC= -23.874726960246 LO= -553.992433513464 NL= 17.407334764164 EW= 187.241165376132 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3561, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10288 275 1 14 ---- TOTAL ENERGY FOR 10288 -TH ITER= -78.603968191364 edel = -0.183624D-02 : SOLVER = SUBMAT + RMM3 KI= 30.083428524588 HA= 263.967221068752 XC= -23.864105610736 LO= -553.421976299019 NL= 17.390298748919 EW= 187.241165376132 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2637, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10289 275 1 15 ---- TOTAL ENERGY FOR 10289 -TH ITER= -78.604877880387 edel = -0.909689D-03 : SOLVER = SUBMAT + RMM3 KI= 30.046377120377 HA= 263.225436204960 XC= -23.850558918461 LO= -552.630823160491 NL= 17.363525497097 EW= 187.241165376132 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2291, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10290 275 1 16 ---- TOTAL ENERGY FOR 10290 -TH ITER= -78.604811799966 edel = 0.660804D-04 : SOLVER = SUBMAT + RMM3 KI= 30.043061326801 HA= 262.981287196271 XC= -23.849677049482 LO= -552.389123316125 NL= 17.368474666437 EW= 187.241165376132 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10291 275 1 17 ---- TOTAL ENERGY FOR 10291 -TH ITER= -78.605046379668 edel = -0.234580D-03 : SOLVER = SUBMAT + RMM3 KI= 30.047156387220 HA= 263.202945229002 XC= -23.851389835608 LO= -552.615522192383 NL= 17.370598655970 EW= 187.241165376132 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10292 275 1 18 ---- TOTAL ENERGY FOR 10292 -TH ITER= -78.605067249310 edel = -0.208696D-04 : SOLVER = SUBMAT + RMM3 KI= 30.049835277843 HA= 263.313357952426 XC= -23.852397978104 LO= -552.729650170151 NL= 17.372622292544 EW= 187.241165376132 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10293 275 1 19 ---- TOTAL ENERGY FOR 10293 -TH ITER= -78.605072906346 edel = -0.565704D-05 : SOLVER = SUBMAT + RMM3 KI= 30.049535092228 HA= 263.304582719992 XC= -23.852179382939 LO= -552.720934469539 NL= 17.372757757781 EW= 187.241165376132 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10294 275 1 20 ---- TOTAL ENERGY FOR 10294 -TH ITER= -78.605078420262 edel = -0.551392D-05 : SOLVER = SUBMAT + RMM3 KI= 30.049458230681 HA= 263.298302477693 XC= -23.852117467404 LO= -552.714932063901 NL= 17.373045026537 EW= 187.241165376132 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10295 275 1 21 ---- TOTAL ENERGY FOR 10295 -TH ITER= -78.605081857762 edel = -0.343750D-05 : SOLVER = SUBMAT + RMM3 KI= 30.048519775180 HA= 263.270044110833 XC= -23.851730772305 LO= -552.685561077797 NL= 17.372480730195 EW= 187.241165376132 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10296 275 1 22 ---- TOTAL ENERGY FOR 10296 -TH ITER= -78.605082705352 edel = -0.847590D-06 : SOLVER = SUBMAT + RMM3 KI= 30.048287980275 HA= 263.257320289275 XC= -23.851645937091 LO= -552.672622143572 NL= 17.372411729630 EW= 187.241165376132 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines (10296) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 24.10 8 1 2 11 betar_dot_Psi 0.03000 18.07 10 2 3 8 m_XC_cal_potential 0.02900 17.47 2 3 4 13 m_ES_WF_in_Rspace(1) 0.02600 15.66 36 4 5 16 evolve_WFs_in_subspace 0.01300 7.83 2 5 6 22 m_CD_softpart 0.00700 4.22 1 6 7 12 energy_eigen_values 0.00500 3.01 2 7 8 10 modified_gram_schmidt 0.00400 2.41 2 8 9 25 m_CD_mix_pulay 0.00200 1.20 1 9 10 23 m_CD_hardpart 0.00100 0.60 1 10 Total cputime of ( 10296 )-th iteration 0.16600 / 2233.586 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10297 275 1 23 ---- TOTAL ENERGY FOR 10297 -TH ITER= -78.605082949037 edel = -0.243685D-06 : SOLVER = SUBMAT + RMM3 KI= 30.048164373694 HA= 263.250614096358 XC= -23.851582148460 LO= -552.665780975091 NL= 17.372336328330 EW= 187.241165376132 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10298 275 1 24 ---- TOTAL ENERGY FOR 10298 -TH ITER= -78.605083200784 edel = -0.251747D-06 : SOLVER = SUBMAT + RMM3 KI= 30.048255410636 HA= 263.252627634930 XC= -23.851620983956 LO= -552.667888946766 NL= 17.372378308240 EW= 187.241165376132 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10299 275 1 25 ---- TOTAL ENERGY FOR 10299 -TH ITER= -78.605083295054 edel = -0.942704D-07 : SOLVER = SUBMAT + RMM3 KI= 30.048243744959 HA= 263.252074757998 XC= -23.851613052783 LO= -552.667316636218 NL= 17.372362514858 EW= 187.241165376132 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10300 275 1 26 ---- TOTAL ENERGY FOR 10300 -TH ITER= -78.605083463977 edel = -0.168923D-06 : SOLVER = SUBMAT + RMM3 KI= 30.048400808430 HA= 263.258152204227 XC= -23.851672832251 LO= -552.673558440852 NL= 17.372429420336 EW= 187.241165376132 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10301 275 1 27 ---- TOTAL ENERGY FOR 10301 -TH ITER= -78.605083500593 edel = -0.366161D-07 : SOLVER = SUBMAT + RMM3 KI= 30.048354269347 HA= 263.256973614253 XC= -23.851651377156 LO= -552.672319135582 NL= 17.372393752413 EW= 187.241165376132 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10302 275 1 28 ---- TOTAL ENERGY FOR 10302 -TH ITER= -78.605083530757 edel = -0.301643D-07 : SOLVER = SUBMAT + RMM3 KI= 30.048360204725 HA= 263.257656145291 XC= -23.851652937957 LO= -552.673004396095 NL= 17.372392077147 EW= 187.241165376132 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10303 275 1 29 ---- TOTAL ENERGY FOR 10303 -TH ITER= -78.605083542376 edel = -0.116191D-07 : SOLVER = SUBMAT + RMM3 KI= 30.048364113718 HA= 263.258087600531 XC= -23.851653721149 LO= -552.673436358212 NL= 17.372389446604 EW= 187.241165376132 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10304 275 1 30 ---- TOTAL ENERGY FOR 10304 -TH ITER= -78.605083542470 edel = -0.935216D-10 : SOLVER = SUBMAT + RMM3 KI= 30.048346850181 HA= 263.257275151940 XC= -23.851646812377 LO= -552.672604217998 NL= 17.372380109652 EW= 187.241165376132 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.9352D-10 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 10304 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 3 3.818581 1.798577 9.291211 -0.000030 0.000000 0.001012 0.001012 !forc 2 13 10.389006 5.395732 35.535499 0.000030 0.000000 -0.001012 0.001012 !forc 3 12 5.782400 1.798577 34.214460 -0.000236 0.000000 -0.000970 0.000998 !forc 4 2 8.425187 5.395732 10.612249 0.000236 0.000000 0.000970 0.000998 !forc 5 1 4.310925 5.395732 12.031005 -0.000208 0.000000 0.000934 0.000957 !forc 6 11 9.896662 1.798577 32.795704 0.000208 0.000000 -0.000934 0.000957 !forc 7 4 10.492820 1.798577 9.118020 -0.000064 0.000000 0.000911 0.000914 !forc 8 14 3.714767 5.395732 35.708689 0.000064 0.000000 -0.000911 0.000914 !forc 9 7 -0.000654 5.395732 4.198950 0.000024 0.000000 0.000571 0.000571 !forc 10 17 -0.060594 1.798577 40.645485 -0.000024 0.000000 -0.000571 0.000571 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 39763 newldg = 13241 Ewald sum = 0.187024701399D+03 << CPU Time Consumption -- TOP 10 Subroutines (10304) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 19.81 8 1 2 11 betar_dot_Psi 0.03600 17.39 12 2 3 8 m_XC_cal_potential 0.03400 16.43 3 3 4 13 m_ES_WF_in_Rspace(1) 0.03300 15.94 42 4 5 26 m_Force_term_drv_of_flmt 0.01600 7.73 1 5 6 16 evolve_WFs_in_subspace 0.01300 6.28 2 6 7 12 energy_eigen_values 0.01100 5.31 4 7 8 22 m_CD_softpart 0.00700 3.38 1 8 9 10 modified_gram_schmidt 0.00500 2.42 4 9 10 6 m_IS_structure_factor 0.00100 0.48 1 10 Total cputime of ( 10304 )-th iteration 0.20700 / 2234.922 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10305 275 2 1 ---- TOTAL ENERGY FOR 10305 -TH ITER= -78.605114423923 edel = -0.308815D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.044424028973 HA= 263.039370061463 XC= -23.850021571143 LO= -552.234680005510 NL= 17.371091663710 EW= 187.024701398584 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines (10305) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.39 6 1 2 17 decide_correction_vector 0.05400 20.85 6 2 3 15 m_ES_Vnonlocal_W 0.04200 16.22 8 3 4 13 m_ES_WF_in_Rspace(1) 0.03900 15.06 54 4 5 20 prepare_Hloc_phi 0.03900 15.06 6 5 6 11 betar_dot_Psi 0.03000 11.58 10 6 7 8 m_XC_cal_potential 0.02400 9.27 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.02 2 8 9 22 m_CD_softpart 0.00800 3.09 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.32 6 10 Total cputime of ( 10305 )-th iteration 0.25900 / 2235.180 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10306 275 2 2 ---- TOTAL ENERGY FOR 10306 -TH ITER= -78.605114473696 edel = -0.497728D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.044349092841 HA= 263.031266836073 XC= -23.849997495837 LO= -552.226678248599 NL= 17.371243943242 EW= 187.024701398584 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10307 275 2 3 ---- TOTAL ENERGY FOR 10307 -TH ITER= -78.605114620641 edel = -0.146945D-06 : SOLVER = SUBMAT + RMM3 KI= 30.044424765976 HA= 263.033993282414 XC= -23.850029111117 LO= -552.229508536287 NL= 17.371303579789 EW= 187.024701398584 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 8 Subroutines (10307) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.16 8 1 2 11 betar_dot_Psi 0.03100 19.50 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02600 16.35 36 3 4 8 m_XC_cal_potential 0.02400 15.09 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.18 2 5 6 22 m_CD_softpart 0.00700 4.40 1 6 7 12 energy_eigen_values 0.00500 3.14 2 7 8 10 modified_gram_schmidt 0.00300 1.89 2 8 Total cputime of ( 10307 )-th iteration 0.15900 / 2235.597 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10308 275 2 4 ---- TOTAL ENERGY FOR 10308 -TH ITER= -78.605114723468 edel = -0.102827D-06 : SOLVER = SUBMAT + RMM3 KI= 30.044495026499 HA= 263.037085100142 XC= -23.850053962864 LO= -552.232676563530 NL= 17.371334277701 EW= 187.024701398584 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10309 275 2 5 ---- TOTAL ENERGY FOR 10309 -TH ITER= -78.605114800895 edel = -0.774264D-07 : SOLVER = SUBMAT + RMM3 KI= 30.044596082211 HA= 263.042719077978 XC= -23.850091110596 LO= -552.238438885459 NL= 17.371398636386 EW= 187.024701398584 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10310 275 2 6 ---- TOTAL ENERGY FOR 10310 -TH ITER= -78.605114797261 edel = 0.363335D-08 : SOLVER = SUBMAT + RMM3 KI= 30.044595662112 HA= 263.042692991033 XC= -23.850090142907 LO= -552.238414248976 NL= 17.371399542893 EW= 187.024701398584 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10311 275 2 7 ---- TOTAL ENERGY FOR 10311 -TH ITER= -78.605114798009 edel = -0.747377D-09 : SOLVER = SUBMAT + RMM3 KI= 30.044602489551 HA= 263.042949800314 XC= -23.850092013229 LO= -552.238683112381 NL= 17.371406639152 EW= 187.024701398584 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.7474D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.100586981547D-02 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 10311 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 2 8.426012 5.395732 10.615644 0.000059 0.000000 0.001004 0.001006 !forc 2 12 5.781575 1.798577 34.211065 -0.000059 0.000000 -0.001004 0.001006 !forc 3 11 9.897391 1.798577 32.792435 0.000086 0.000000 -0.000912 0.000916 !forc 4 1 4.310196 5.395732 12.034275 -0.000086 0.000000 0.000912 0.000916 !forc 5 3 3.818476 1.798577 9.294751 -0.000017 0.000000 0.000816 0.000816 !forc 6 13 10.389111 5.395732 35.531958 0.000017 0.000000 -0.000816 0.000816 !forc 7 4 10.492596 1.798577 9.121211 0.000012 0.000000 0.000769 0.000769 !forc 8 14 3.714991 5.395732 35.705499 -0.000012 0.000000 -0.000769 0.000769 !forc 9 6 7.002916 1.798577 6.174747 -0.000041 0.000000 0.000576 0.000577 !forc 10 16 7.204671 5.395732 38.651962 0.000041 0.000000 -0.000576 0.000577 F_ENF = ./nfefn.data , newly opened CG2: F_parallel = 0.003074 0.002730 CG2: alpha(force ) = 31.2476086725145 CG2: Alpha = 31.2476086725 CG2: Next step is iter_CG = 1 and iter_linmin = 3 ! iteration_ionic = 3 alf = 2.166667 aamin = 13.000000 ! kg = 39763 newldg = 13241 Ewald sum = 0.185311773770D+03 << CPU Time Consumption -- TOP 10 Subroutines (10311) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 18.78 8 1 2 11 betar_dot_Psi 0.03600 16.90 12 2 3 8 m_XC_cal_potential 0.03400 15.96 3 3 4 13 m_ES_WF_in_Rspace(1) 0.03100 14.55 42 4 5 26 m_Force_term_drv_of_flmt 0.01700 7.98 1 5 6 16 evolve_WFs_in_subspace 0.01300 6.10 2 6 7 12 energy_eigen_values 0.01100 5.16 4 7 8 29 m_ES_wf_extrpl 0.00800 3.76 1 8 9 22 m_CD_softpart 0.00700 3.29 1 9 10 10 modified_gram_schmidt 0.00600 2.82 4 10 Total cputime of ( 10311 )-th iteration 0.21300 / 2236.288 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10312 275 3 1 ---- TOTAL ENERGY FOR 10312 -TH ITER= -78.605136585217 edel = -0.217872D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.012010278064 HA= 261.310282153034 XC= -23.836747261995 LO= -548.761913753186 NL= 17.359458228863 EW= 185.311773770004 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines (10312) >> no id subroutine name time(sec) r(%) count no(2) 1 17 decide_correction_vector 0.05700 22.01 6 1 2 21 evolve_WFs_in_subspace 0.05600 21.62 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04100 15.83 54 3 4 15 m_ES_Vnonlocal_W 0.04100 15.83 8 4 5 20 prepare_Hloc_phi 0.04000 15.44 6 5 6 11 betar_dot_Psi 0.03100 11.97 10 6 7 8 m_XC_cal_potential 0.02400 9.27 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.02 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00800 3.09 6 9 10 22 m_CD_softpart 0.00700 2.70 1 10 Total cputime of ( 10312 )-th iteration 0.25900 / 2236.546 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10313 275 3 2 ---- TOTAL ENERGY FOR 10313 -TH ITER= -78.605150250146 edel = -0.136649D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.011216814499 HA= 261.165293714495 XC= -23.836390194684 LO= -548.618487304581 NL= 17.361442950121 EW= 185.311773770004 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10314 275 3 3 ---- TOTAL ENERGY FOR 10314 -TH ITER= -78.605185346059 edel = -0.350959D-04 : SOLVER = SUBMAT + RMM3 KI= 30.012571136412 HA= 261.206928424946 XC= -23.836921202410 LO= -548.661850923634 NL= 17.362313448624 EW= 185.311773770004 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines (10314) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03900 24.53 8 1 2 11 betar_dot_Psi 0.03100 19.50 10 2 3 13 m_ES_WF_in_Rspace(1) 0.03000 18.87 36 3 4 8 m_XC_cal_potential 0.02400 15.09 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.18 2 5 6 22 m_CD_softpart 0.00700 4.40 1 6 7 12 energy_eigen_values 0.00500 3.14 2 7 8 10 modified_gram_schmidt 0.00300 1.89 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 10314 )-th iteration 0.15900 / 2236.963 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10315 275 3 4 ---- TOTAL ENERGY FOR 10315 -TH ITER= -78.605210680034 edel = -0.253340D-04 : SOLVER = SUBMAT + RMM3 KI= 30.013570963386 HA= 261.254839316481 XC= -23.837267422595 LO= -548.710870656109 NL= 17.362743348798 EW= 185.311773770004 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10316 275 3 5 ---- TOTAL ENERGY FOR 10316 -TH ITER= -78.605229354495 edel = -0.186745D-04 : SOLVER = SUBMAT + RMM3 KI= 30.015110210266 HA= 261.344639600260 XC= -23.837841274389 LO= -548.802669200991 NL= 17.363757540356 EW= 185.311773770004 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10317 275 3 6 ---- TOTAL ENERGY FOR 10317 -TH ITER= -78.605230106103 edel = -0.751608D-06 : SOLVER = SUBMAT + RMM3 KI= 30.015041155335 HA= 261.343896953815 XC= -23.837797847215 LO= -548.801890392412 NL= 17.363746254370 EW= 185.311773770004 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10318 275 3 7 ---- TOTAL ENERGY FOR 10318 -TH ITER= -78.605230237579 edel = -0.131476D-06 : SOLVER = SUBMAT + RMM3 KI= 30.015115385490 HA= 261.347451125752 XC= -23.837816237997 LO= -548.805608407238 NL= 17.363854126411 EW= 185.311773770004 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10319 275 3 8 ---- TOTAL ENERGY FOR 10319 -TH ITER= -78.605230306342 edel = -0.687623D-07 : SOLVER = SUBMAT + RMM3 KI= 30.015142230246 HA= 261.349011709180 XC= -23.837820006184 LO= -548.807195590895 NL= 17.363857581308 EW= 185.311773770004 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10320 275 3 9 ---- TOTAL ENERGY FOR 10320 -TH ITER= -78.605230316645 edel = -0.103031D-07 : SOLVER = SUBMAT + RMM3 KI= 30.015170933815 HA= 261.348862048270 XC= -23.837826529362 LO= -548.807094349991 NL= 17.363883810619 EW= 185.311773770004 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10321 275 3 10 ---- TOTAL ENERGY FOR 10321 -TH ITER= -78.605230327113 edel = -0.104682D-07 : SOLVER = SUBMAT + RMM3 KI= 30.015177139659 HA= 261.348217301922 XC= -23.837828374641 LO= -548.806461367203 NL= 17.363891203147 EW= 185.311773770004 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10322 275 3 11 ---- TOTAL ENERGY FOR 10322 -TH ITER= -78.605230324329 edel = 0.278392D-08 : SOLVER = SUBMAT + RMM3 KI= 30.015198504368 HA= 261.348526984771 XC= -23.837834885766 LO= -548.806790470682 NL= 17.363895772976 EW= 185.311773770004 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10323 275 3 12 ---- TOTAL ENERGY FOR 10323 -TH ITER= -78.605230324191 edel = 0.137476D-09 : SOLVER = SUBMAT + RMM3 KI= 30.015202243153 HA= 261.348441749910 XC= -23.837835685146 LO= -548.806709891018 NL= 17.363897488906 EW= 185.311773770004 PC= 0.000000000000 EN= 0.000000000000 edeltb = 0.1375D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.219485206825D-02 at the iteration_ionic of 3 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 3 10323 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 6 7.003331 1.798577 6.185176 -0.000494 0.000000 0.002139 0.002195 !forc 2 16 7.204256 5.395732 38.641533 0.000494 0.000000 -0.002139 0.002195 !forc 3 12 5.775034 1.798577 34.184149 0.001359 0.000000 -0.001244 0.001842 !forc 4 2 8.432553 5.395732 10.642560 -0.001359 0.000000 0.001244 0.001842 !forc 5 10 10.904155 5.395732 1.280793 -0.000174 0.000000 0.001789 0.001798 !forc 6 20 3.303432 1.798577 43.545916 0.000174 0.000000 -0.001789 0.001798 !forc 7 19 10.831519 1.798577 43.534347 -0.000203 0.000000 -0.001749 0.001761 !forc 8 9 3.376068 5.395732 1.292362 0.000203 0.000000 0.001749 0.001761 !forc 9 15 -0.123718 5.395732 37.982550 -0.000103 0.000000 -0.001721 0.001724 !forc 10 5 0.062471 1.798577 6.861886 0.000103 0.000000 0.001721 0.001724 F_ENF = ./nfefn.data , newly opened !! kqnmditer_p = 6 <> max. optimal force obtained from the BFGS update : 0.0021948521 ! iteration_ionic = 4 alf = 2.166667 aamin = 13.000000 ! kg = 39763 newldg = 13241 Ewald sum = 0.185274949850D+03 << CPU Time Consumption -- TOP 10 Subroutines (10323) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03800 17.84 8 1 2 11 betar_dot_Psi 0.03700 17.37 12 2 3 13 m_ES_WF_in_Rspace(1) 0.03500 16.43 42 3 4 8 m_XC_cal_potential 0.03500 16.43 3 4 5 26 m_Force_term_drv_of_flmt 0.01600 7.51 1 5 6 16 evolve_WFs_in_subspace 0.01200 5.63 2 6 7 12 energy_eigen_values 0.01000 4.69 4 7 8 29 m_ES_wf_extrpl 0.00800 3.76 1 8 9 10 modified_gram_schmidt 0.00700 3.29 4 9 10 22 m_CD_softpart 0.00700 3.29 1 10 Total cputime of ( 10323 )-th iteration 0.21300 / 2238.449 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10324 275 4 1 ---- TOTAL ENERGY FOR 10324 -TH ITER= -78.605270599973 edel = -0.402758D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.015047464536 HA= 261.317751049528 XC= -23.837787192961 LO= -548.738988998771 NL= 17.363757227236 EW= 185.274949850460 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines (10324) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06700 24.54 6 1 2 17 decide_correction_vector 0.05900 21.61 6 2 3 15 m_ES_Vnonlocal_W 0.04100 15.02 8 3 4 20 prepare_Hloc_phi 0.04000 14.65 6 4 5 13 m_ES_WF_in_Rspace(1) 0.03900 14.29 54 5 6 11 betar_dot_Psi 0.03000 10.99 10 6 7 8 m_XC_cal_potential 0.02300 8.42 2 7 8 16 evolve_WFs_in_subspace 0.01300 4.76 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.03 6 9 10 22 m_CD_softpart 0.00800 2.93 1 10 Total cputime of ( 10324 )-th iteration 0.27300 / 2238.722 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10325 275 4 2 ---- TOTAL ENERGY FOR 10325 -TH ITER= -78.605270733532 edel = -0.133560D-06 : SOLVER = SUBMAT + PKOSUGI KI= 30.014985069145 HA= 261.314458040066 XC= -23.837765944182 LO= -548.735651654191 NL= 17.363753905169 EW= 185.274949850460 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines (10325) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.48 6 1 2 17 decide_correction_vector 0.05400 20.93 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04500 17.44 54 3 4 15 m_ES_Vnonlocal_W 0.04100 15.89 8 4 5 20 prepare_Hloc_phi 0.04000 15.50 6 5 6 11 betar_dot_Psi 0.03000 11.63 10 6 7 8 m_XC_cal_potential 0.02400 9.30 2 7 8 16 evolve_WFs_in_subspace 0.01200 4.65 2 8 9 22 m_CD_softpart 0.00800 3.10 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.33 6 10 Total cputime of ( 10325 )-th iteration 0.25800 / 2238.980 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10326 275 4 3 ---- TOTAL ENERGY FOR 10326 -TH ITER= -78.605270755448 edel = -0.219161D-07 : SOLVER = SUBMAT + RMM3 KI= 30.014964364832 HA= 261.314113180520 XC= -23.837759487831 LO= -548.735288241617 NL= 17.363749578187 EW= 185.274949850460 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 8 Subroutines (10326) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 24.84 8 1 2 11 betar_dot_Psi 0.03000 18.63 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 18.01 36 3 4 8 m_XC_cal_potential 0.02400 14.91 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.07 2 5 6 22 m_CD_softpart 0.00700 4.35 1 6 7 12 energy_eigen_values 0.00500 3.11 2 7 8 10 modified_gram_schmidt 0.00400 2.48 2 8 Total cputime of ( 10326 )-th iteration 0.16100 / 2239.141 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10327 275 4 4 ---- TOTAL ENERGY FOR 10327 -TH ITER= -78.605270764571 edel = -0.912280D-08 : SOLVER = SUBMAT + RMM3 KI= 30.014950092705 HA= 261.314034548761 XC= -23.837753622879 LO= -548.735198539222 NL= 17.363746905604 EW= 185.274949850460 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10328 275 4 5 ---- TOTAL ENERGY FOR 10328 -TH ITER= -78.605270768913 edel = -0.434130D-08 : SOLVER = SUBMAT + RMM3 KI= 30.014935721556 HA= 261.314209453671 XC= -23.837748218993 LO= -548.735363888793 NL= 17.363746313186 EW= 185.274949850460 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10329 275 4 6 ---- TOTAL ENERGY FOR 10329 -TH ITER= -78.605270770344 edel = -0.143160D-08 : SOLVER = SUBMAT + RMM3 KI= 30.014935807394 HA= 261.314069920689 XC= -23.837747965301 LO= -548.735227361826 NL= 17.363748978239 EW= 185.274949850460 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1432D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.173151635264D-02 at the iteration_ionic of 4 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 4 10329 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 6 7.002837 1.798577 6.187315 -0.000345 0.000000 0.001697 0.001732 !forc 2 16 7.204750 5.395732 38.639395 0.000345 0.000000 -0.001697 0.001732 !forc 3 12 5.776394 1.798577 34.182905 0.000991 0.000000 -0.001061 0.001452 !forc 4 2 8.431193 5.395732 10.643804 -0.000991 0.000000 0.001061 0.001452 !forc 5 15 -0.123821 5.395732 37.980829 -0.000100 0.000000 -0.001371 0.001375 !forc 6 5 0.062574 1.798577 6.863607 0.000100 0.000000 0.001371 0.001375 !forc 7 10 10.903981 5.395732 1.282582 -0.000156 0.000000 0.001309 0.001318 !forc 8 20 3.303606 1.798577 43.544127 0.000156 0.000000 -0.001309 0.001318 !forc 9 19 10.831316 1.798577 43.532598 -0.000192 0.000000 -0.001283 0.001297 !forc 10 9 3.376271 5.395732 1.294112 0.000192 0.000000 0.001283 0.001297 F_ENF = ./nfefn.data , newly opened max. optimal force obtained from the BFGS update : 0.0070629258 ! iteration_ionic = 5 alf = 2.166667 aamin = 13.000000 ! kg = 39763 newldg = 13241 Ewald sum = 0.185124221330D+03 << CPU Time Consumption -- TOP 10 Subroutines (10329) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 19.34 8 1 2 11 betar_dot_Psi 0.03700 17.45 12 2 3 8 m_XC_cal_potential 0.03600 16.98 3 3 4 13 m_ES_WF_in_Rspace(1) 0.03100 14.62 42 4 5 26 m_Force_term_drv_of_flmt 0.01500 7.08 1 5 6 16 evolve_WFs_in_subspace 0.01300 6.13 2 6 7 12 energy_eigen_values 0.01000 4.72 4 7 8 22 m_CD_softpart 0.00700 3.30 1 8 9 29 m_ES_wf_extrpl 0.00700 3.30 1 9 10 10 modified_gram_schmidt 0.00500 2.36 4 10 Total cputime of ( 10329 )-th iteration 0.21200 / 2239.671 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10330 275 5 1 ---- TOTAL ENERGY FOR 10330 -TH ITER= -78.605326501860 edel = -0.557315D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.013717610731 HA= 261.170388804160 XC= -23.837286883498 LO= -548.439627399356 NL= 17.363260036201 EW= 185.124221329901 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines (10330) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.31 6 1 2 17 decide_correction_vector 0.05600 21.54 6 2 3 15 m_ES_Vnonlocal_W 0.04300 16.54 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04100 15.77 54 4 5 20 prepare_Hloc_phi 0.03600 13.85 6 5 6 11 betar_dot_Psi 0.03000 11.54 10 6 7 8 m_XC_cal_potential 0.02500 9.62 2 7 8 16 evolve_WFs_in_subspace 0.01200 4.62 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00900 3.46 6 9 10 22 m_CD_softpart 0.00800 3.08 1 10 Total cputime of ( 10330 )-th iteration 0.26000 / 2239.931 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10331 275 5 2 ---- TOTAL ENERGY FOR 10331 -TH ITER= -78.605326517502 edel = -0.156423D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.013698318557 HA= 261.169584914068 XC= -23.837281129864 LO= -548.438801405624 NL= 17.363251455459 EW= 185.124221329901 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10332 275 5 3 ---- TOTAL ENERGY FOR 10332 -TH ITER= -78.605326514928 edel = 0.257431D-08 : SOLVER = SUBMAT + RMM3 KI= 30.013688175287 HA= 261.169206085542 XC= -23.837277592100 LO= -548.438411112657 NL= 17.363246599099 EW= 185.124221329901 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines (10332) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03800 23.90 8 1 2 11 betar_dot_Psi 0.03000 18.87 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 16.98 36 3 4 8 m_XC_cal_potential 0.02400 15.09 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.18 2 5 6 22 m_CD_softpart 0.00700 4.40 1 6 7 12 energy_eigen_values 0.00600 3.77 2 7 8 10 modified_gram_schmidt 0.00200 1.26 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 10332 )-th iteration 0.15900 / 2240.348 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10333 275 5 4 ---- TOTAL ENERGY FOR 10333 -TH ITER= -78.605326516414 edel = -0.148648D-08 : SOLVER = SUBMAT + RMM3 KI= 30.013680461538 HA= 261.169053143532 XC= -23.837274406344 LO= -548.438250115564 NL= 17.363243070522 EW= 185.124221329901 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1486D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.643336594527D-03 at the iteration_ionic of 5 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 5 10333 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.307912 5.395732 12.063775 -0.000047 0.000000 0.000642 0.000643 !forc 2 11 9.899675 1.798577 32.762935 0.000047 0.000000 -0.000642 0.000643 !forc 3 4 10.492877 1.798577 9.145535 -0.000307 0.000000 0.000488 0.000576 !forc 4 14 3.714710 5.395732 35.681175 0.000307 0.000000 -0.000488 0.000576 !forc 5 8 7.147711 5.395732 3.609164 -0.000085 0.000000 0.000537 0.000544 !forc 6 18 7.059876 1.798577 41.217545 0.000085 0.000000 -0.000537 0.000544 !forc 7 2 8.427140 5.395732 10.648124 0.000070 0.000000 0.000516 0.000520 !forc 8 12 5.780447 1.798577 34.178585 -0.000070 0.000000 -0.000516 0.000520 !forc 9 3 3.818061 1.798577 9.320343 0.000049 0.000000 0.000498 0.000500 !forc 10 13 10.389526 5.395732 35.506367 -0.000049 0.000000 -0.000498 0.000500 STRESS TENSOR KI 0.0043153845 0.0000000000 0.0000092647 0.0000000000 0.0043372810 0.0000000000 0.0000092647 0.0000000000 0.0043869211 STRESS TENSOR G1 -0.0004291021 -0.0000000000 -0.0000046153 -0.0000000000 -0.0004274522 -0.0000000000 -0.0000046153 -0.0000000000 -0.0004391785 STRESS TENSOR G2 0.0003040464 0.0000000000 0.0000030604 0.0000000000 0.0003039961 0.0000000000 0.0000030604 0.0000000000 0.0003101014 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014613380 -0.0000000000 0.0000000000 -0.0000000000 -0.0014613380 -0.0000000000 0.0000000000 -0.0000000000 -0.0014613380 STRESS TENSOR XC -0.0015863937 -0.0000000000 -0.0000015549 -0.0000000000 -0.0015847941 -0.0000000000 -0.0000015549 -0.0000000000 -0.0015904151 STRESS TENSOR LO -0.1145937718 -0.0000000000 0.0009991607 -0.0000000000 -0.1165794402 -0.0000000000 0.0009991607 -0.0000000000 0.1100929419 STRESS TENSOR HA 0.0551823932 0.0000000000 -0.0003141697 0.0000000000 0.0560128968 0.0000000000 -0.0003141697 0.0000000000 -0.0544606470 STRESS TENSOR NL 0.0052889243 0.0000000000 -0.0000535425 0.0000000000 0.0052925962 0.0000000000 -0.0000535425 0.0000000000 0.0052584382 STRESS TENSOR EW 0.0513874638 0.0000000000 -0.0006393976 0.0000000000 0.0525215520 0.0000000000 -0.0006393976 0.0000000000 -0.0636949650 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000059996 0.0000000000 -0.0000002394 0.0000000000 0.0000000917 -0.0000000000 -0.0000002394 -0.0000000000 -0.0000077259 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000059996 0.0000000000 -0.0000002394 0.0000000000 0.0000000917 -0.0000000000 -0.0000002394 -0.0000000000 -0.0000077259 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.30791205 5.39573196 12.06377452 0.3030658 0.7500000 0.2691337 !ion 2 8.42714042 5.39573196 10.64812398 0.5916179 0.7500000 0.2376797 !ion 3 3.81806078 1.79857732 9.32034280 0.2684730 0.2500000 0.2079433 !ion 4 10.49287658 1.79857732 9.14553486 0.7362469 0.2500000 0.2042301 !ion 5 0.06298122 1.79857732 6.86919731 0.0050714 0.2500000 0.1531804 !ion 6 7.00142289 1.79857732 6.19423457 0.4912731 0.2500000 0.1383214 !ion 7 -0.00036099 5.39573196 4.21189020 0.0003779 0.7500000 0.0939224 !ion 8 7.14771128 5.39573196 3.60916436 0.5012780 0.7500000 0.0806800 !ion 9 3.37704910 5.39573196 1.29935610 0.2367979 0.7500000 0.0290683 !ion 10 10.90334567 5.39573196 1.28793432 0.7642617 0.7500000 0.0290221 !ion 11 9.89967490 1.79857732 32.76293486 0.6969342 0.2500000 0.7308663 !ion 12 5.78044653 1.79857732 34.17858540 0.4083821 0.2500000 0.7623203 !ion 13 10.38952617 5.39573196 35.50636658 0.7315270 0.7500000 0.7920567 !ion 14 3.71471037 5.39573196 35.68117452 0.2637531 0.7500000 0.7957699 !ion 15 -0.12422854 5.39573196 37.97523833 -0.0050714 0.7500000 0.8468196 !ion 16 7.20616406 5.39573196 38.63247481 0.5087269 0.7500000 0.8616786 !ion 17 -0.06088633 1.79857732 40.63254544 -0.0003779 0.2500000 0.9060776 !ion 18 7.05987567 1.79857732 41.21754502 0.4987220 0.2500000 0.9193200 !ion 19 10.83053785 1.79857732 43.52735328 0.7632021 0.2500000 0.9709317 !ion 20 3.30424128 1.79857732 43.53877506 0.2357383 0.2500000 0.9709779 tag_diis_history hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05955839 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.011448 0.022270 0.029233 0.076593 0.087847 0.104291 ik = 2 0.035218 0.048119 0.054778 0.104413 0.105834 0.135563 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.04000 8 2 3 11 betar_dot_Psi 0.03000 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02800 36 4 5 26 m_Force_term_drv_of_flmt 0.01500 1 5 6 16 evolve_WFs_in_subspace 0.01300 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00500 2 8 9 10 modified_gram_schmidt 0.00400 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 23 m_CD_hardpart 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303066 0.750000 0.269134 4.3079 5.3957 12.0638 1 1 1 !** 2 0.591618 0.750000 0.237680 8.4271 5.3957 10.6481 1 1 1 !** 3 0.268473 0.250000 0.207943 3.8181 1.7986 9.3203 1 1 1 !** 4 0.736247 0.250000 0.204230 10.4929 1.7986 9.1455 1 1 1 !** 5 0.005071 0.250000 0.153180 0.0630 1.7986 6.8692 1 1 1 !** 6 0.491273 0.250000 0.138321 7.0014 1.7986 6.1942 1 1 1 !** 7 0.000378 0.750000 0.093922 -0.0004 5.3957 4.2119 1 1 1 !** 8 0.501278 0.750000 0.080680 7.1477 5.3957 3.6092 1 1 1 !** 9 0.236798 0.750000 0.029068 3.3770 5.3957 1.2994 1 1 1 !** 10 0.764262 0.750000 0.029022 10.9033 5.3957 1.2879 1 1 1 !** 11 0.696934 0.250000 0.730866 9.8997 1.7986 32.7629 1 1 1 !** 12 0.408382 0.250000 0.762320 5.7804 1.7986 34.1786 1 1 1 !** 13 0.731527 0.750000 0.792057 10.3895 5.3957 35.5064 1 1 1 !** 14 0.263753 0.750000 0.795770 3.7147 5.3957 35.6812 1 1 1 !** 15 -0.005071 0.750000 0.846820 -0.1242 5.3957 37.9752 1 1 1 !** 16 0.508727 0.750000 0.861679 7.2062 5.3957 38.6325 1 1 1 !** 17 -0.000378 0.250000 0.906078 -0.0609 1.7986 40.6325 1 1 1 !** 18 0.498722 0.250000 0.919320 7.0599 1.7986 41.2175 1 1 1 !** 19 0.763202 0.250000 0.970932 10.8305 1.7986 43.5274 1 1 1 !** 20 0.235738 0.250000 0.970978 3.3042 1.7986 43.5388 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2688342691 -0.0000000000 -0.0177262644 b_vector -0.0000000000 7.1943092787 -0.0000000000 c_vector -0.0612473193 0.0000000000 44.8444356450 -- stress tensor obtained from iteration_unit_cell 275 -- -0.0000059996 0.0000000000 -0.0000002394 0.0000000000 0.0000000917 -0.0000000000 -0.0000002394 -0.0000000000 -0.0000077259 -- current cps and pos -- 4.3079120457 5.3957319590 12.0637745218 0.3030658061 0.7500000000 0.2691336522 8.4271404182 5.3957319590 10.6481239821 0.5916178927 0.7500000000 0.2376796810 3.8180607792 1.7985773197 9.3203427961 0.2684730006 0.2500000000 0.2079433420 10.4928765770 1.7985773197 9.1455348626 0.7362469090 0.2500000000 0.2042301489 0.0629812231 1.7985773197 6.8691973129 0.0050714101 0.2500000000 0.1531803692 7.0014228876 1.7985773197 6.1942345687 0.4912731179 0.2500000000 0.1383213528 -0.0003609874 5.3957319590 4.2118902009 0.0003778520 0.7500000000 0.0939223972 7.1477112772 5.3957319590 3.6091643561 0.5012780005 0.7500000000 0.0806800240 3.3770491014 5.3957319590 1.2993560957 0.2367978628 0.7500000000 0.0290683475 10.9033456677 5.3957319590 1.2879343221 0.7642616762 0.7500000000 0.0290221475 9.8996749041 1.7985773197 32.7629348588 0.6969341939 0.2500000000 0.7308663478 5.7804465316 1.7985773197 34.1785853985 0.4083821073 0.2500000000 0.7623203190 10.3895261706 5.3957319590 35.5063665845 0.7315269994 0.7500000000 0.7920566580 3.7147103728 5.3957319590 35.6811745180 0.2637530910 0.7500000000 0.7957698511 -0.1242285425 5.3957319590 37.9752383321 -0.0050714101 0.7500000000 0.8468196308 7.2061640622 5.3957319590 38.6324748119 0.5087268821 0.7500000000 0.8616786472 -0.0608863319 1.7985773197 40.6325454441 -0.0003778520 0.2500000000 0.9060776028 7.0598756726 1.7985773197 41.2175450245 0.4987219995 0.2500000000 0.9193199760 10.8305378484 1.7985773197 43.5273532849 0.7632021372 0.2500000000 0.9709316525 3.3042412821 1.7985773197 43.5387750585 0.2357383238 0.2500000000 0.9709778525 -- max. stress : 0.0000077259 -- -- force acting on the unit cell -- a_vector -0.0000856034 -0.0000000000 -0.0000032786 b_vector 0.0000000000 0.0000006597 0.0000000000 c_vector -0.0000103669 0.0000000000 -0.0003464471 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0151497602 0.0000000000 -0.0004638833 b_vector 0.0000000000 0.0089152180 0.0000000000 c_vector -0.0014277718 0.0000000000 -0.0281882866 max: 0.0281882866 the estimated force acting on the cell seems to be very large; update will be done by the steepest-descent method -- new lattice -- a_vector 14.2687486657 -0.0000000000 -0.0177295429 b_vector -0.0000000000 7.1943099384 -0.0000000000 c_vector -0.0612576862 0.0000000000 44.8440891980 -- new cps and pos -- 4.3078833121 5.3957324538 12.0636802876 0.3030658061 0.7500000000 0.2691336522 8.4270873097 5.3957324538 10.6480396990 0.5916178927 0.7500000000 0.2376796810 3.8180356413 1.7985774846 9.3202698746 0.2684730006 0.2500000000 0.2079433420 10.4928114345 1.7985774846 9.1454616939 0.7362469090 0.2500000000 0.2042301489 0.0629792010 1.7985774846 6.8691442274 0.0050714101 0.2500000000 0.1531803692 7.0013793990 1.7985774846 6.1941850370 0.4912731179 0.2500000000 0.1383213528 -0.0003619935 5.3957324538 4.2118576605 0.0003778520 0.7500000000 0.0939223972 7.1476675297 5.3957324538 3.6091347613 0.5012780005 0.7500000000 0.0806800240 3.3770285293 5.3957324538 1.2993452487 0.2367978628 0.7500000000 0.0290683475 10.9032799434 5.3957324538 1.2879217618 0.7642616762 0.7500000000 0.0290221475 9.8996076673 1.7985774846 32.7626793674 0.6969341939 0.2500000000 0.7308663478 5.7804036698 1.7985774846 34.1783199560 0.4083821073 0.2500000000 0.7623203190 10.3894553382 5.3957324538 35.5060897805 0.7315269994 0.7500000000 0.7920566580 3.7146795450 5.3957324538 35.6808979611 0.2637530910 0.7500000000 0.7957698511 -0.1242368872 5.3957324538 37.9749449706 -0.0050714101 0.7500000000 0.8468196308 7.2061115805 5.3957324538 38.6321746180 0.5087268821 0.7500000000 0.8616786472 -0.0608956928 1.7985774846 40.6322315374 -0.0003778520 0.2500000000 0.9060776028 7.0598234498 1.7985774846 41.2172248937 0.4987219995 0.2500000000 0.9193199760 10.8304624501 1.7985774846 43.5270144063 0.7632021372 0.2500000000 0.9709316525 3.3042110360 1.7985774846 43.5384378932 0.2357383238 0.2500000000 0.9709778525 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4403 0.0000 0.0002 14.2687 -0.0000 -0.0613 0.0000 0.8734 0.0000 -0.0000 7.1943 0.0000 0.0006 -0.0000 0.1401 -0.0177 -0.0000 44.8441 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.26876 a2= 7.19431 a3= 44.84413 a.u. a = 90.00000 b = 90.14946 g = 90.00000 deg. axis angle 19.55826 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4403 0.0000 0.0002 14.2687 -0.0000 -0.0613 0.0000 0.8734 0.0000 -0.0000 7.1943 0.0000 0.0006 -0.0000 0.1401 -0.0177 -0.0000 44.8441 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.307883312 5.395732454 12.063680288 0.000000000 2 8.427087310 5.395732454 10.648039699 0.000000000 3 3.818035641 1.798577485 9.320269875 0.000000000 4 10.492811435 1.798577485 9.145461694 0.000000000 5 0.062979201 1.798577485 6.869144227 0.000000000 6 7.001379399 1.798577485 6.194185037 0.000000000 7 -0.000361993 5.395732454 4.211857661 0.000000000 8 7.147667530 5.395732454 3.609134761 0.000000000 9 3.377028529 5.395732454 1.299345249 0.000000000 10 10.903279943 5.395732454 1.287921762 0.000000000 11 9.899607667 1.798577485 32.762679367 0.000000000 12 5.780403670 1.798577485 34.178319956 0.000000000 13 10.389455338 5.395732454 35.506089780 0.000000000 14 3.714679545 5.395732454 35.680897961 0.000000000 15 -0.124236887 5.395732454 37.974944971 0.000000000 16 7.206111580 5.395732454 38.632174618 0.000000000 17 -0.060895693 1.798577485 40.632231537 0.000000000 18 7.059823450 1.798577485 41.217224894 0.000000000 19 10.830462450 1.798577485 43.527014406 0.000000000 20 3.304211036 1.798577485 43.538437893 0.000000000 === Symmetrized internal coordinates === 1 0.303065806 0.750000000 0.269133652 2 0.591617893 0.750000000 0.237679681 3 0.268473001 0.250000000 0.207943342 4 0.736246909 0.250000000 0.204230149 5 0.005071410 0.250000000 0.153180369 6 0.491273118 0.250000000 0.138321353 7 0.000377852 0.750000000 0.093922397 8 0.501278001 0.750000000 0.080680024 9 0.236797863 0.750000000 0.029068347 10 0.764261676 0.750000000 0.029022148 11 0.696934194 0.250000000 0.730866348 12 0.408382107 0.250000000 0.762320319 13 0.731526999 0.750000000 0.792056658 14 0.263753091 0.750000000 0.795769851 15 -0.005071410 0.750000000 0.846819631 16 0.508726882 0.750000000 0.861678647 17 -0.000377852 0.250000000 0.906077603 18 0.498721999 0.250000000 0.919319976 19 0.763202137 0.250000000 0.970931653 20 0.235738324 0.250000000 0.970977852 === Lattice parameters === a ,b ,c = 14.26875968 7.19430994 44.84413104 Bohr alpha,beta,gamma = 90.00000000 90.14945930 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 3.5972 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 3.5972 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 -0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 58 KNXP,KNYP,KNZP = 19 10 58 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 58 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 4987 39761 39761 !pwBS kgp_reduced = 39761 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 39761 !kgp = 39761 !kgp_reduced = 39761 !|| ista_kngp, iend_kngp = 1, 1989, mp_kngp = 1989, kngp = 39761 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 773 n_rGpv = 19 10 58 mmdim = 38 20 116 !pwBS: g_list size = 38 20 116 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 239170112 237036800 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 145692672 155313920 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1100 -0.3275 0.0699 -0.2500 -0.3750 0.5000 0.5000 2 -0.1100 -0.1092 0.0699 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 4999 4999 6175 !# JJT(=sum(iba)) = 9943 MEAN GRV = 3.99973471 !# pwbs kg_gamma = 0 ! iba( 1) = 4944, nbase( 4944, 1) = 6175 ! iba( 2) = 4999, nbase( 4999, 2) = 5653 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 1989, mp_kgpm = 1989, kgpm = 39761 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4944 <> !|| ik = 2 iba( 2) = 4999 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002074102789 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2074102789D-02 alf = 2.166667 aamin = 13.000000 ! kg = 39761 newldg = 13241 Ewald sum = 0.185123351661D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.83900 1 1 2 8 m_XC_cal_potential 0.08900 4 2 3 15 m_ES_Vnonlocal_W 0.04000 8 3 4 11 betar_dot_Psi 0.03600 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03300 42 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01500 1 7 8 16 evolve_WFs_in_subspace 0.01300 2 8 9 4 m_PP_local_part 0.01200 1 9 10 12 energy_eigen_values 0.01100 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00600 4 12 13 25 m_CD_mix_pulay 0.00100 1 13 14 23 m_CD_hardpart 0.00100 1 14 15 30 m_CD_wd_chgq 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 10334 276 1 1 ---- TOTAL ENERGY FOR 10334 -TH ITER= -49.667562075104 edel = 0.289378D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.641267103995 HA= 205.028101353125 XC= -22.004496266378 LO= -486.848708230736 NL= 17.392922304292 EW= 185.123351660598 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 971, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines (10334) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05600 21.79 6 1 2 17 decide_correction_vector 0.05500 21.40 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04100 15.95 54 3 4 15 m_ES_Vnonlocal_W 0.04000 15.56 8 4 5 20 prepare_Hloc_phi 0.04000 15.56 6 5 6 11 betar_dot_Psi 0.03000 11.67 10 6 7 8 m_XC_cal_potential 0.02300 8.95 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.06 2 8 9 22 m_CD_softpart 0.00800 3.11 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.72 6 10 Total cputime of ( 10334 )-th iteration 0.25700 / 2241.814 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10335 276 1 2 ---- TOTAL ENERGY FOR 10335 -TH ITER= -75.936325103547 edel = -0.262688D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.651740487697 HA= 281.381518550171 XC= -24.210606863141 LO= -571.485024544863 NL= 20.603240779151 EW= 185.123351660598 PC= 0.000000000000 EN= -0.000545173161 PHYSICALLY CORRECT ENERGY = -75.936052516967 ### Warning(4202): Number of <> = 97, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10336 276 1 3 ---- TOTAL ENERGY FOR 10336 -TH ITER= -77.673587176878 edel = -0.173726D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.657945234018 HA= 278.941193444706 XC= -24.354122055571 LO= -568.624048722153 NL= 19.582093261523 EW= 185.123351660598 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10337 276 1 4 ---- TOTAL ENERGY FOR 10337 -TH ITER= -78.224907435690 edel = -0.551320D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.196197588844 HA= 273.571009354362 XC= -24.259755214515 LO= -562.750778931675 NL= 18.895068106695 EW= 185.123351660598 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10338 276 1 5 ---- TOTAL ENERGY FOR 10338 -TH ITER= -78.453221458865 edel = -0.228314D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.347199206317 HA= 270.472992120465 XC= -23.962759426160 LO= -558.118579136665 NL= 17.684574116579 EW= 185.123351660598 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10339 276 1 6 ---- TOTAL ENERGY FOR 10339 -TH ITER= -78.478855429645 edel = -0.256340D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.289533003366 HA= 269.925021069801 XC= -23.942113130880 LO= -557.457983005757 NL= 17.583334973227 EW= 185.123351660598 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10340 276 1 7 ---- TOTAL ENERGY FOR 10340 -TH ITER= -78.515726945136 edel = -0.368715D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.273542569797 HA= 268.658931949288 XC= -23.936520894054 LO= -556.111671628517 NL= 17.476639397752 EW= 185.123351660598 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10341 276 1 8 ---- TOTAL ENERGY FOR 10341 -TH ITER= -78.535464473497 edel = -0.197375D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.210179109201 HA= 267.796301513373 XC= -23.913666798061 LO= -555.173144269291 NL= 17.421514310683 EW= 185.123351660598 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 787, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10342 276 1 9 ---- TOTAL ENERGY FOR 10342 -TH ITER= -78.588459235377 edel = -0.529948D-01 : SOLVER = SUBMAT + RMM3 KI= 30.105786272889 HA= 264.001647822713 XC= -23.875325989783 LO= -551.335784326428 NL= 17.391865324633 EW= 185.123351660598 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1812, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines (10342) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 23.67 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03000 17.75 36 2 3 11 betar_dot_Psi 0.03000 17.75 10 3 4 8 m_XC_cal_potential 0.02400 14.20 2 4 5 10 modified_gram_schmidt 0.01300 7.69 2 5 6 16 evolve_WFs_in_subspace 0.01300 7.69 2 6 7 22 m_CD_softpart 0.00700 4.14 1 7 8 12 energy_eigen_values 0.00600 3.55 2 8 9 23 m_CD_hardpart 0.00100 0.59 1 9 Total cputime of ( 10342 )-th iteration 0.16900 / 2243.794 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10343 276 1 10 ---- TOTAL ENERGY FOR 10343 -TH ITER= -78.597356623413 edel = -0.889739D-02 : SOLVER = SUBMAT + RMM3 KI= 30.061175679176 HA= 262.527622361154 XC= -23.858971119668 LO= -549.828347834605 NL= 17.377812629933 EW= 185.123351660598 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 380, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines (10343) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03900 24.38 8 1 2 11 betar_dot_Psi 0.03000 18.75 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 16.88 36 3 4 8 m_XC_cal_potential 0.02400 15.00 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.12 2 5 6 22 m_CD_softpart 0.00700 4.38 1 6 7 12 energy_eigen_values 0.00500 3.12 2 7 8 10 modified_gram_schmidt 0.00400 2.50 2 8 9 24 m_CD_convergence_check 0.00100 0.62 1 9 Total cputime of ( 10343 )-th iteration 0.16000 / 2243.954 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10344 276 1 11 ---- TOTAL ENERGY FOR 10344 -TH ITER= -78.593658150773 edel = 0.369847D-02 : SOLVER = SUBMAT + RMM3 KI= 30.110292850970 HA= 263.800874571543 XC= -23.874828324745 LO= -551.163439261497 NL= 17.410090352357 EW= 185.123351660598 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2018, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10345 276 1 12 ---- TOTAL ENERGY FOR 10345 -TH ITER= -78.596695937139 edel = -0.303779D-02 : SOLVER = SUBMAT + RMM3 KI= 30.101696666257 HA= 263.275734544625 XC= -23.871047004957 LO= -550.630052206225 NL= 17.403620402562 EW= 185.123351660598 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2490, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10346 276 1 13 ---- TOTAL ENERGY FOR 10346 -TH ITER= -78.602391838736 edel = -0.569590D-02 : SOLVER = SUBMAT + RMM3 KI= 30.073343630927 HA= 262.412261890522 XC= -23.860215510302 LO= -549.748891623421 NL= 17.397758112941 EW= 185.123351660598 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3517, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10347 276 1 14 ---- TOTAL ENERGY FOR 10347 -TH ITER= -78.604179200956 edel = -0.178736D-02 : SOLVER = SUBMAT + RMM3 KI= 30.049162517540 HA= 261.887592222089 XC= -23.849894710402 LO= -549.195722886403 NL= 17.381331995623 EW= 185.123351660598 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2607, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10348 276 1 15 ---- TOTAL ENERGY FOR 10348 -TH ITER= -78.605118376366 edel = -0.939175D-03 : SOLVER = SUBMAT + RMM3 KI= 30.012048038143 HA= 261.129019414538 XC= -23.836297300888 LO= -548.387922433626 NL= 17.354682244869 EW= 185.123351660598 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2271, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10349 276 1 16 ---- TOTAL ENERGY FOR 10349 -TH ITER= -78.605047205769 edel = 0.711706D-04 : SOLVER = SUBMAT + RMM3 KI= 30.008526316221 HA= 260.880147774084 XC= -23.835336239763 LO= -548.141103571832 NL= 17.359366854923 EW= 185.123351660598 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10350 276 1 17 ---- TOTAL ENERGY FOR 10350 -TH ITER= -78.605287769855 edel = -0.240564D-03 : SOLVER = SUBMAT + RMM3 KI= 30.012384730334 HA= 261.102571934384 XC= -23.836977541381 LO= -548.367907491281 NL= 17.361288937492 EW= 185.123351660598 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10351 276 1 18 ---- TOTAL ENERGY FOR 10351 -TH ITER= -78.605311760422 edel = -0.239906D-04 : SOLVER = SUBMAT + RMM3 KI= 30.015152767740 HA= 261.217279797302 XC= -23.838022708109 LO= -548.486502576154 NL= 17.363429298202 EW= 185.123351660598 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10352 276 1 19 ---- TOTAL ENERGY FOR 10352 -TH ITER= -78.605316839198 edel = -0.507878D-05 : SOLVER = SUBMAT + RMM3 KI= 30.014901456731 HA= 261.211546728454 XC= -23.837824632339 LO= -548.480869536491 NL= 17.363577483848 EW= 185.123351660598 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10353 276 1 20 ---- TOTAL ENERGY FOR 10353 -TH ITER= -78.605321835577 edel = -0.499638D-05 : SOLVER = SUBMAT + RMM3 KI= 30.014909507365 HA= 261.208027511181 XC= -23.837794631173 LO= -548.477720524573 NL= 17.363904641024 EW= 185.123351660598 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10354 276 1 21 ---- TOTAL ENERGY FOR 10354 -TH ITER= -78.605325272258 edel = -0.343668D-05 : SOLVER = SUBMAT + RMM3 KI= 30.013995443288 HA= 261.180985932744 XC= -23.837418022115 LO= -548.449595418169 NL= 17.363355131395 EW= 185.123351660598 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10355 276 1 22 ---- TOTAL ENERGY FOR 10355 -TH ITER= -78.605326150413 edel = -0.878155D-06 : SOLVER = SUBMAT + RMM3 KI= 30.013743994347 HA= 261.167668938479 XC= -23.837324688930 LO= -548.436042830102 NL= 17.363276775195 EW= 185.123351660598 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10356 276 1 23 ---- TOTAL ENERGY FOR 10356 -TH ITER= -78.605326405723 edel = -0.255310D-06 : SOLVER = SUBMAT + RMM3 KI= 30.013617161474 HA= 261.160764186024 XC= -23.837260655854 LO= -548.429002645724 NL= 17.363203887758 EW= 185.123351660598 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10357 276 1 24 ---- TOTAL ENERGY FOR 10357 -TH ITER= -78.605326619151 edel = -0.213427D-06 : SOLVER = SUBMAT + RMM3 KI= 30.013701818260 HA= 261.162152751693 XC= -23.837296502995 LO= -548.430478629915 NL= 17.363242283208 EW= 185.123351660598 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10358 276 1 25 ---- TOTAL ENERGY FOR 10358 -TH ITER= -78.605326721211 edel = -0.102060D-06 : SOLVER = SUBMAT + RMM3 KI= 30.013686824585 HA= 261.161463139806 XC= -23.837288205535 LO= -548.429769377449 NL= 17.363229236783 EW= 185.123351660598 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10359 276 1 26 ---- TOTAL ENERGY FOR 10359 -TH ITER= -78.605326850629 edel = -0.129419D-06 : SOLVER = SUBMAT + RMM3 KI= 30.013827580728 HA= 261.167104928601 XC= -23.837341719300 LO= -548.435553446173 NL= 17.363284144917 EW= 185.123351660598 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10360 276 1 27 ---- TOTAL ENERGY FOR 10360 -TH ITER= -78.605326882033 edel = -0.314039D-07 : SOLVER = SUBMAT + RMM3 KI= 30.013780223742 HA= 261.165784836577 XC= -23.837321292146 LO= -548.434178547422 NL= 17.363256236617 EW= 185.123351660598 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10361 276 1 28 ---- TOTAL ENERGY FOR 10361 -TH ITER= -78.605326914956 edel = -0.329231D-07 : SOLVER = SUBMAT + RMM3 KI= 30.013783708310 HA= 261.166450553270 XC= -23.837321611680 LO= -548.434845624651 NL= 17.363254399197 EW= 185.123351660598 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10362 276 1 29 ---- TOTAL ENERGY FOR 10362 -TH ITER= -78.605326926579 edel = -0.116224D-07 : SOLVER = SUBMAT + RMM3 KI= 30.013794226610 HA= 261.167158210017 XC= -23.837324516785 LO= -548.435559777395 NL= 17.363253270375 EW= 185.123351660598 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10363 276 1 30 ---- TOTAL ENERGY FOR 10363 -TH ITER= -78.605326939353 edel = -0.127747D-07 : SOLVER = SUBMAT + RMM3 KI= 30.013779299822 HA= 261.166373731035 XC= -23.837318178756 LO= -548.434759990606 NL= 17.363246538554 EW= 185.123351660598 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10364 276 1 31 ---- TOTAL ENERGY FOR 10364 -TH ITER= -78.605326943292 edel = -0.393838D-08 : SOLVER = SUBMAT + RMM3 KI= 30.013773074834 HA= 261.166152283387 XC= -23.837314995069 LO= -548.434529797933 NL= 17.363240830890 EW= 185.123351660598 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10365 276 1 32 ---- TOTAL ENERGY FOR 10365 -TH ITER= -78.605326949639 edel = -0.634763D-08 : SOLVER = SUBMAT + RMM3 KI= 30.013778411890 HA= 261.166425348283 XC= -23.837316960819 LO= -548.434808216451 NL= 17.363242806858 EW= 185.123351660598 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10366 276 1 33 ---- TOTAL ENERGY FOR 10366 -TH ITER= -78.605326951201 edel = -0.156146D-08 : SOLVER = SUBMAT + RMM3 KI= 30.013786488274 HA= 261.166672009201 XC= -23.837319282417 LO= -548.435062303744 NL= 17.363244476887 EW= 185.123351660598 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1561D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.646305081735D-03 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 10366 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.307883 5.395732 12.063680 -0.000050 0.000000 0.000644 0.000646 !forc 2 11 9.899608 1.798577 32.762679 0.000050 0.000000 -0.000644 0.000646 !forc 3 4 10.492811 1.798577 9.145462 -0.000304 0.000000 0.000491 0.000577 !forc 4 14 3.714680 5.395732 35.680898 0.000304 0.000000 -0.000491 0.000577 !forc 5 8 7.147668 5.395732 3.609135 -0.000085 0.000000 0.000537 0.000544 !forc 6 18 7.059823 1.798577 41.217225 0.000085 0.000000 -0.000537 0.000544 !forc 7 2 8.427087 5.395732 10.648040 0.000071 0.000000 0.000518 0.000523 !forc 8 12 5.780404 1.798577 34.178320 -0.000071 0.000000 -0.000518 0.000523 !forc 9 3 3.818036 1.798577 9.320270 0.000047 0.000000 0.000500 0.000502 !forc 10 13 10.389455 5.395732 35.506090 -0.000047 0.000000 -0.000500 0.000502 STRESS TENSOR KI 0.0043154666 0.0000000000 0.0000092637 0.0000000000 0.0043373490 -0.0000000000 0.0000092637 -0.0000000000 0.0043869949 STRESS TENSOR G1 -0.0004291059 -0.0000000000 -0.0000046152 -0.0000000000 -0.0004274560 0.0000000000 -0.0000046152 0.0000000000 -0.0004391827 STRESS TENSOR G2 0.0003040507 0.0000000000 0.0000030604 0.0000000000 0.0003040004 -0.0000000000 0.0000030604 -0.0000000000 0.0003101061 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014613541 -0.0000000000 0.0000000000 -0.0000000000 -0.0014613541 0.0000000000 -0.0000000000 0.0000000000 -0.0014613541 STRESS TENSOR XC -0.0015864093 -0.0000000000 -0.0000015549 -0.0000000000 -0.0015848098 0.0000000000 -0.0000015549 0.0000000000 -0.0015904307 STRESS TENSOR LO -0.1145947466 -0.0000000000 0.0009992298 -0.0000000000 -0.1165803518 0.0000000000 0.0009992298 0.0000000000 0.1100953411 STRESS TENSOR HA 0.0551826513 0.0000000000 -0.0003142017 0.0000000000 0.0560131438 -0.0000000000 -0.0003142017 -0.0000000000 -0.0544623449 STRESS TENSOR NL 0.0052890095 0.0000000000 -0.0000535456 0.0000000000 0.0052926738 -0.0000000000 -0.0000535456 -0.0000000000 0.0052585181 STRESS TENSOR EW 0.0513880739 0.0000000000 -0.0006394304 0.0000000000 0.0525221069 -0.0000000000 -0.0006394304 -0.0000000000 -0.0636957707 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000059547 0.0000000000 -0.0000002390 0.0000000000 0.0000001119 0.0000000000 -0.0000002390 0.0000000000 -0.0000076921 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000059547 0.0000000000 -0.0000002390 0.0000000000 0.0000001119 0.0000000000 -0.0000002390 0.0000000000 -0.0000076921 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.30788331 5.39573245 12.06368029 0.3030658 0.7500000 0.2691337 !ion 2 8.42708731 5.39573245 10.64803970 0.5916179 0.7500000 0.2376797 !ion 3 3.81803564 1.79857748 9.32026987 0.2684730 0.2500000 0.2079433 !ion 4 10.49281143 1.79857748 9.14546169 0.7362469 0.2500000 0.2042301 !ion 5 0.06297920 1.79857748 6.86914423 0.0050714 0.2500000 0.1531804 !ion 6 7.00137940 1.79857748 6.19418504 0.4912731 0.2500000 0.1383214 !ion 7 -0.00036199 5.39573245 4.21185766 0.0003779 0.7500000 0.0939224 !ion 8 7.14766753 5.39573245 3.60913476 0.5012780 0.7500000 0.0806800 !ion 9 3.37702853 5.39573245 1.29934525 0.2367979 0.7500000 0.0290683 !ion 10 10.90327994 5.39573245 1.28792176 0.7642617 0.7500000 0.0290221 !ion 11 9.89960767 1.79857748 32.76267937 0.6969342 0.2500000 0.7308663 !ion 12 5.78040367 1.79857748 34.17831996 0.4083821 0.2500000 0.7623203 !ion 13 10.38945534 5.39573245 35.50608978 0.7315270 0.7500000 0.7920567 !ion 14 3.71467954 5.39573245 35.68089796 0.2637531 0.7500000 0.7957699 !ion 15 -0.12423689 5.39573245 37.97494497 -0.0050714 0.7500000 0.8468196 !ion 16 7.20611158 5.39573245 38.63217462 0.5087269 0.7500000 0.8616786 !ion 17 -0.06089569 1.79857748 40.63223154 -0.0003779 0.2500000 0.9060776 !ion 18 7.05982345 1.79857748 41.21722489 0.4987220 0.2500000 0.9193200 !ion 19 10.83046245 1.79857748 43.52701441 0.7632021 0.2500000 0.9709317 !ion 20 3.30421104 1.79857748 43.53843789 0.2357383 0.2500000 0.9709779 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.07082846 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.011472 0.022292 0.029255 0.076616 0.087870 0.104316 ik = 2 0.035243 0.048141 0.054800 0.104437 0.105856 0.136116 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.04000 8 2 3 11 betar_dot_Psi 0.03000 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02800 36 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01300 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00600 2 8 9 10 modified_gram_schmidt 0.00200 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 23 m_CD_hardpart 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303066 0.750000 0.269134 4.3079 5.3957 12.0637 1 1 1 !** 2 0.591618 0.750000 0.237680 8.4271 5.3957 10.6480 1 1 1 !** 3 0.268473 0.250000 0.207943 3.8180 1.7986 9.3203 1 1 1 !** 4 0.736247 0.250000 0.204230 10.4928 1.7986 9.1455 1 1 1 !** 5 0.005071 0.250000 0.153180 0.0630 1.7986 6.8691 1 1 1 !** 6 0.491273 0.250000 0.138321 7.0014 1.7986 6.1942 1 1 1 !** 7 0.000378 0.750000 0.093922 -0.0004 5.3957 4.2119 1 1 1 !** 8 0.501278 0.750000 0.080680 7.1477 5.3957 3.6091 1 1 1 !** 9 0.236798 0.750000 0.029068 3.3770 5.3957 1.2993 1 1 1 !** 10 0.764262 0.750000 0.029022 10.9033 5.3957 1.2879 1 1 1 !** 11 0.696934 0.250000 0.730866 9.8996 1.7986 32.7627 1 1 1 !** 12 0.408382 0.250000 0.762320 5.7804 1.7986 34.1783 1 1 1 !** 13 0.731527 0.750000 0.792057 10.3895 5.3957 35.5061 1 1 1 !** 14 0.263753 0.750000 0.795770 3.7147 5.3957 35.6809 1 1 1 !** 15 -0.005071 0.750000 0.846820 -0.1242 5.3957 37.9749 1 1 1 !** 16 0.508727 0.750000 0.861679 7.2061 5.3957 38.6322 1 1 1 !** 17 -0.000378 0.250000 0.906078 -0.0609 1.7986 40.6322 1 1 1 !** 18 0.498722 0.250000 0.919320 7.0598 1.7986 41.2172 1 1 1 !** 19 0.763202 0.250000 0.970932 10.8305 1.7986 43.5270 1 1 1 !** 20 0.235738 0.250000 0.970978 3.3042 1.7986 43.5384 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2687486657 -0.0000000000 -0.0177295429 b_vector -0.0000000000 7.1943099384 -0.0000000000 c_vector -0.0612576862 0.0000000000 44.8440891980 -- stress tensor obtained from iteration_unit_cell 276 -- -0.0000059547 0.0000000000 -0.0000002390 0.0000000000 0.0000001119 0.0000000000 -0.0000002390 0.0000000000 -0.0000076921 -- current cps and pos -- 4.3078833121 5.3957324538 12.0636802876 0.3030658061 0.7500000000 0.2691336522 8.4270873097 5.3957324538 10.6480396990 0.5916178927 0.7500000000 0.2376796810 3.8180356413 1.7985774846 9.3202698746 0.2684730006 0.2500000000 0.2079433420 10.4928114345 1.7985774846 9.1454616939 0.7362469090 0.2500000000 0.2042301489 0.0629792010 1.7985774846 6.8691442274 0.0050714101 0.2500000000 0.1531803692 7.0013793990 1.7985774846 6.1941850370 0.4912731179 0.2500000000 0.1383213528 -0.0003619935 5.3957324538 4.2118576605 0.0003778520 0.7500000000 0.0939223972 7.1476675297 5.3957324538 3.6091347613 0.5012780005 0.7500000000 0.0806800240 3.3770285293 5.3957324538 1.2993452487 0.2367978628 0.7500000000 0.0290683475 10.9032799434 5.3957324538 1.2879217618 0.7642616762 0.7500000000 0.0290221475 9.8996076673 1.7985774846 32.7626793674 0.6969341939 0.2500000000 0.7308663478 5.7804036698 1.7985774846 34.1783199560 0.4083821073 0.2500000000 0.7623203190 10.3894553382 5.3957324538 35.5060897805 0.7315269994 0.7500000000 0.7920566580 3.7146795450 5.3957324538 35.6808979611 0.2637530910 0.7500000000 0.7957698511 -0.1242368872 5.3957324538 37.9749449706 -0.0050714101 0.7500000000 0.8468196308 7.2061115805 5.3957324538 38.6321746180 0.5087268821 0.7500000000 0.8616786472 -0.0608956928 1.7985774846 40.6322315374 -0.0003778520 0.2500000000 0.9060776028 7.0598234498 1.7985774846 41.2172248937 0.4987219995 0.2500000000 0.9193199760 10.8304624501 1.7985774846 43.5270144063 0.7632021372 0.2500000000 0.9709316525 3.3042110360 1.7985774846 43.5384378932 0.2357383238 0.2500000000 0.9709778525 -- max. stress : 0.0000076921 -- -- force acting on the unit cell -- a_vector -0.0000849623 -0.0000000000 -0.0000032741 b_vector 0.0000000000 0.0000008054 0.0000000000 c_vector -0.0000103536 0.0000000000 -0.0003449318 !** WARNING dx dot dg is negative for history 5 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0083683293 -0.0000000000 -0.0003241849 b_vector 0.0000000000 -0.0000606119 0.0000000000 c_vector -0.0010258261 -0.0000000000 -0.0345233012 max: 0.0345233012 -- new lattice -- a_vector 14.2603803364 -0.0000000000 -0.0180537278 b_vector -0.0000000000 7.1942493265 -0.0000000000 c_vector -0.0622835124 0.0000000000 44.8095658968 -- new cps and pos -- 4.3050710733 5.3956869949 12.0542906561 0.3030658061 0.7500000000 0.2691336522 8.4218926383 5.3956869949 10.6396424183 0.5916178927 0.7500000000 0.2376796810 3.8155756571 1.7985623316 9.3130039490 0.2684730006 0.2500000000 0.2079433420 10.4864407733 1.7985623316 9.1381723148 0.7362469090 0.2500000000 0.2042301489 0.0627796254 1.7985623316 6.8638542913 0.0050714101 0.2500000000 0.1531803692 6.9971263701 1.7985623316 6.1892504640 0.4912731179 0.2500000000 0.1383213528 -0.0004615035 5.3956869949 4.2086150268 0.0003778520 0.7500000000 0.0939223972 7.1433899066 5.3956869949 3.6061869138 0.5012780005 0.7500000000 0.0806800240 3.3750171078 5.3956869949 1.2982649471 0.2367978628 0.7500000000 0.0290683475 10.8968545784 5.3956869949 1.2866720594 0.7642616762 0.7500000000 0.0290221475 9.8930257507 1.7985623316 32.7372215128 0.6969341939 0.2500000000 0.7308663478 5.7762041858 1.7985623316 34.1518697507 0.4083821073 0.2500000000 0.7623203190 10.3825211669 5.3956869949 35.4785082199 0.7315269994 0.7500000000 0.7920566580 3.7116560507 5.3956869949 35.6533398541 0.2637530910 0.7500000000 0.7957698511 -0.1250631377 5.3956869949 37.9457116055 -0.0050714101 0.7500000000 0.8468196308 7.2009704539 5.3956869949 38.6022617049 0.5087268821 0.7500000000 0.8616786472 -0.0618220089 1.7985623316 40.6009508699 -0.0003778520 0.2500000000 0.9060776028 7.0547069174 1.7985623316 41.1853252551 0.4987219995 0.2500000000 0.9193199760 10.8230797163 1.7985623316 43.4932472218 0.7632021372 0.2500000000 0.9709316525 3.3012422457 1.7985623316 43.5048401096 0.2357383238 0.2500000000 0.9709778525 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4406 0.0000 0.0002 14.2604 -0.0000 -0.0623 0.0000 0.8734 0.0000 -0.0000 7.1942 0.0000 0.0006 -0.0000 0.1402 -0.0181 -0.0000 44.8096 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.26039 a2= 7.19425 a3= 44.80961 a.u. a = 90.00000 b = 90.15218 g = 90.00000 deg. axis angle 19.56278 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4406 0.0000 0.0002 14.2604 -0.0000 -0.0623 0.0000 0.8734 0.0000 -0.0000 7.1942 0.0000 0.0006 -0.0000 0.1402 -0.0181 -0.0000 44.8096 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.305071073 5.395686995 12.054290656 0.000000000 2 8.421892638 5.395686995 10.639642418 0.000000000 3 3.815575657 1.798562332 9.313003949 0.000000000 4 10.486440773 1.798562332 9.138172315 0.000000000 5 0.062779625 1.798562332 6.863854291 0.000000000 6 6.997126370 1.798562332 6.189250464 0.000000000 7 -0.000461503 5.395686995 4.208615027 0.000000000 8 7.143389907 5.395686995 3.606186914 0.000000000 9 3.375017108 5.395686995 1.298264947 0.000000000 10 10.896854578 5.395686995 1.286672059 0.000000000 11 9.893025751 1.798562332 32.737221513 0.000000000 12 5.776204186 1.798562332 34.151869751 0.000000000 13 10.382521167 5.395686995 35.478508220 0.000000000 14 3.711656051 5.395686995 35.653339854 0.000000000 15 -0.125063138 5.395686995 37.945711605 0.000000000 16 7.200970454 5.395686995 38.602261705 0.000000000 17 -0.061822009 1.798562332 40.600950870 0.000000000 18 7.054706917 1.798562332 41.185325255 0.000000000 19 10.823079716 1.798562332 43.493247222 0.000000000 20 3.301242246 1.798562332 43.504840110 0.000000000 === Symmetrized internal coordinates === 1 0.303065806 0.750000000 0.269133652 2 0.591617893 0.750000000 0.237679681 3 0.268473001 0.250000000 0.207943342 4 0.736246909 0.250000000 0.204230149 5 0.005071410 0.250000000 0.153180369 6 0.491273118 0.250000000 0.138321353 7 0.000377852 0.750000000 0.093922397 8 0.501278001 0.750000000 0.080680024 9 0.236797863 0.750000000 0.029068347 10 0.764261676 0.750000000 0.029022148 11 0.696934194 0.250000000 0.730866348 12 0.408382107 0.250000000 0.762320319 13 0.731526999 0.750000000 0.792056658 14 0.263753091 0.750000000 0.795769851 15 -0.005071410 0.750000000 0.846819631 16 0.508726882 0.750000000 0.861678647 17 -0.000377852 0.250000000 0.906077603 18 0.498721999 0.250000000 0.919319976 19 0.763202137 0.250000000 0.970931653 20 0.235738324 0.250000000 0.970977852 === Lattice parameters === a ,b ,c = 14.26039176 7.19424933 44.80960918 Bohr alpha,beta,gamma = 90.00000000 90.15217557 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 3.5971 0.0000 1.0000 0.0000 0.5000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 3.5971 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 58 KNXP,KNYP,KNZP = 19 10 58 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 58 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 4987 39725 39725 !pwBS kgp_reduced = 39725 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 39725 !kgp = 39725 !kgp_reduced = 39725 !|| ista_kngp, iend_kngp = 1, 1987, mp_kngp = 1987, kngp = 39725 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 773 n_rGpv = 19 10 58 mmdim = 38 20 116 !pwBS: g_list size = 38 20 116 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 104064576 152509376 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 155294208 237106304 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1101 -0.3275 0.0700 -0.2500 -0.3750 0.5000 0.5000 2 -0.1101 -0.1092 0.0700 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 4992 4992 6171 !# JJT(=sum(iba)) = 9931 MEAN GRV = 3.99950269 !# pwbs kg_gamma = 0 ! iba( 1) = 4939, nbase( 4939, 1) = 6171 ! iba( 2) = 4992, nbase( 4992, 2) = 5633 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 1987, mp_kgpm = 1987, kgpm = 39725 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4939 <> !|| ik = 2 iba( 2) = 4992 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002076936469 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2076936469D-02 alf = 2.166667 aamin = 13.000000 ! kg = 39725 newldg = 13215 Ewald sum = 0.185038201984D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 16 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.85400 1 1 2 8 m_XC_cal_potential 0.08900 4 2 3 15 m_ES_Vnonlocal_W 0.04000 8 3 4 11 betar_dot_Psi 0.03500 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03200 42 5 6 2 m_PP_vanderbilt_type 0.01900 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 16 evolve_WFs_in_subspace 0.01300 2 8 9 4 m_PP_local_part 0.01300 1 9 10 12 energy_eigen_values 0.01100 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00400 4 12 13 23 m_CD_hardpart 0.00100 1 13 14 25 m_CD_mix_pulay 0.00100 1 14 15 6 m_IS_structure_factor 0.00100 1 15 16 30 m_CD_wd_chgq 0.00100 1 16 <> ---- iteration(total, unitcell, ionic, elelctronic) = 10367 277 1 1 ---- TOTAL ENERGY FOR 10367 -TH ITER= -49.983371473658 edel = 0.286220D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.030877845922 HA= 204.279388989369 XC= -21.983898406174 LO= -486.184843182076 NL= 17.836901295346 EW= 185.038201983955 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1035, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines (10367) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06600 24.44 6 1 2 17 decide_correction_vector 0.05900 21.85 6 2 3 15 m_ES_Vnonlocal_W 0.04100 15.19 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04000 14.81 54 4 5 20 prepare_Hloc_phi 0.03900 14.44 6 5 6 11 betar_dot_Psi 0.02900 10.74 10 6 7 8 m_XC_cal_potential 0.02400 8.89 2 7 8 16 evolve_WFs_in_subspace 0.01300 4.81 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.07 6 9 10 22 m_CD_softpart 0.00800 2.96 1 10 Total cputime of ( 10367 )-th iteration 0.27000 / 2248.940 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10368 277 1 2 ---- TOTAL ENERGY FOR 10368 -TH ITER= -76.026122200024 edel = -0.260428D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.749583088097 HA= 280.543274050420 XC= -24.273365213036 LO= -570.783155108019 NL= 20.699338998560 EW= 185.038201983955 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 65, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10369 277 1 3 ---- TOTAL ENERGY FOR 10369 -TH ITER= -77.738309090850 edel = -0.171219D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.691629135611 HA= 277.867541285797 XC= -24.380227609394 LO= -567.547358083182 NL= 19.591904196363 EW= 185.038201983955 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines (10369) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05700 22.27 6 1 2 17 decide_correction_vector 0.05400 21.09 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04100 16.02 54 3 4 15 m_ES_Vnonlocal_W 0.04000 15.62 8 4 5 20 prepare_Hloc_phi 0.04000 15.62 6 5 6 11 betar_dot_Psi 0.03000 11.72 10 6 7 8 m_XC_cal_potential 0.02400 9.38 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.08 2 8 9 22 m_CD_softpart 0.00700 2.73 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.34 6 10 Total cputime of ( 10369 )-th iteration 0.25600 / 2249.464 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10370 277 1 4 ---- TOTAL ENERGY FOR 10370 -TH ITER= -78.220890486204 edel = -0.482581D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.200264338366 HA= 273.981375135991 XC= -24.267920146451 LO= -563.055168375351 NL= 18.882356577287 EW= 185.038201983955 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10371 277 1 5 ---- TOTAL ENERGY FOR 10371 -TH ITER= -78.442608647271 edel = -0.221718D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.337255310610 HA= 270.818222049784 XC= -23.961171127023 LO= -558.330655458890 NL= 17.655538594292 EW= 185.038201983955 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10372 277 1 6 ---- TOTAL ENERGY FOR 10372 -TH ITER= -78.471287823213 edel = -0.286792D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.309923121470 HA= 270.145019379357 XC= -23.950105002199 LO= -557.605410212160 NL= 17.591082906364 EW= 185.038201983955 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10373 277 1 7 ---- TOTAL ENERGY FOR 10373 -TH ITER= -78.519283974340 edel = -0.479962D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.304752074556 HA= 268.426864702540 XC= -23.949124030027 LO= -555.835839735460 NL= 17.495861030095 EW= 185.038201983955 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10374 277 1 8 ---- TOTAL ENERGY FOR 10374 -TH ITER= -78.537662541423 edel = -0.183786D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.241708394711 HA= 267.625115657829 XC= -23.926092146166 LO= -554.954096134405 NL= 17.437499702652 EW= 185.038201983955 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 594, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10375 277 1 9 ---- TOTAL ENERGY FOR 10375 -TH ITER= -78.582867158932 edel = -0.452046D-01 : SOLVER = SUBMAT + RMM3 KI= 30.138605235699 HA= 264.617792952491 XC= -23.887032356599 LO= -551.893382319879 NL= 17.402947345399 EW= 185.038201983955 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1274, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines (10375) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03900 25.00 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03100 19.87 36 2 3 11 betar_dot_Psi 0.03000 19.23 10 3 4 8 m_XC_cal_potential 0.02400 15.38 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.33 2 5 6 22 m_CD_softpart 0.00700 4.49 1 6 7 12 energy_eigen_values 0.00400 2.56 2 7 8 10 modified_gram_schmidt 0.00200 1.28 2 8 9 23 m_CD_hardpart 0.00100 0.64 1 9 Total cputime of ( 10375 )-th iteration 0.15600 / 2250.897 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10376 277 1 10 ---- TOTAL ENERGY FOR 10376 -TH ITER= -78.592400457326 edel = -0.953330D-02 : SOLVER = SUBMAT + RMM3 KI= 30.097942833033 HA= 263.447043772034 XC= -23.872245380252 LO= -550.693685627845 NL= 17.390341961749 EW= 185.038201983955 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 59, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10377 277 1 11 ---- TOTAL ENERGY FOR 10377 -TH ITER= -78.590821195718 edel = 0.157926D-02 : SOLVER = SUBMAT + RMM3 KI= 30.123512590453 HA= 264.052626712376 XC= -23.881432678564 LO= -551.330651385211 NL= 17.406921581273 EW= 185.038201983955 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1902, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10378 277 1 12 ---- TOTAL ENERGY FOR 10378 -TH ITER= -78.590182633721 edel = 0.638562D-03 : SOLVER = SUBMAT + RMM3 KI= 30.142036468536 HA= 263.826346907102 XC= -23.887141176071 LO= -551.129643463317 NL= 17.420016646074 EW= 185.038201983955 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3131, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10379 277 1 13 ---- TOTAL ENERGY FOR 10379 -TH ITER= -78.601169336405 edel = -0.109867D-01 : SOLVER = SUBMAT + RMM3 KI= 30.096464523111 HA= 262.456688050345 XC= -23.869466793068 LO= -549.723473016724 NL= 17.400415915976 EW= 185.038201983955 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3847, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10380 277 1 14 ---- TOTAL ENERGY FOR 10380 -TH ITER= -78.604599243393 edel = -0.342991D-02 : SOLVER = SUBMAT + RMM3 KI= 30.054671018640 HA= 261.195531746542 XC= -23.852533392019 LO= -548.419838611348 NL= 17.379368010836 EW= 185.038201983955 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3239, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10381 277 1 15 ---- TOTAL ENERGY FOR 10381 -TH ITER= -78.604679469719 edel = -0.802263D-04 : SOLVER = SUBMAT + RMM3 KI= 30.021499518203 HA= 260.677313478285 XC= -23.840132098307 LO= -547.855620752961 NL= 17.354058401106 EW= 185.038201983955 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1998, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10382 277 1 16 ---- TOTAL ENERGY FOR 10382 -TH ITER= -78.604569072023 edel = 0.110398D-03 : SOLVER = SUBMAT + RMM3 KI= 30.020135335218 HA= 260.653369089189 XC= -23.840123867389 LO= -547.838530709599 NL= 17.362379096601 EW= 185.038201983955 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines (10382) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03900 24.38 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03300 20.63 36 2 3 11 betar_dot_Psi 0.03000 18.75 10 3 4 8 m_XC_cal_potential 0.02300 14.37 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.12 2 5 6 22 m_CD_softpart 0.00700 4.38 1 6 7 12 energy_eigen_values 0.00600 3.75 2 7 8 10 modified_gram_schmidt 0.00200 1.25 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 10 25 m_CD_mix_pulay 0.00100 0.62 1 10 Total cputime of ( 10382 )-th iteration 0.16000 / 2251.993 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10383 277 1 17 ---- TOTAL ENERGY FOR 10383 -TH ITER= -78.605181671900 edel = -0.612600D-03 : SOLVER = SUBMAT + RMM3 KI= 30.028169926500 HA= 260.985178255809 XC= -23.843512316800 LO= -548.178751053577 NL= 17.365531532213 EW= 185.038201983955 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10384 277 1 18 ---- TOTAL ENERGY FOR 10384 -TH ITER= -78.605208998566 edel = -0.273267D-04 : SOLVER = SUBMAT + RMM3 KI= 30.033975169977 HA= 261.204810934626 XC= -23.845813762823 LO= -548.405700189931 NL= 17.369316865629 EW= 185.038201983955 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10385 277 1 19 ---- TOTAL ENERGY FOR 10385 -TH ITER= -78.605222448701 edel = -0.134501D-04 : SOLVER = SUBMAT + RMM3 KI= 30.032708587884 HA= 261.191214285810 XC= -23.845132635129 LO= -548.391012965008 NL= 17.368798293788 EW= 185.038201983955 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10386 277 1 20 ---- TOTAL ENERGY FOR 10386 -TH ITER= -78.605228432570 edel = -0.598387D-05 : SOLVER = SUBMAT + RMM3 KI= 30.032483410518 HA= 261.181927458761 XC= -23.845037982912 LO= -548.381523617823 NL= 17.368720314930 EW= 185.038201983955 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10387 277 1 21 ---- TOTAL ENERGY FOR 10387 -TH ITER= -78.605240544594 edel = -0.121120D-04 : SOLVER = SUBMAT + RMM3 KI= 30.030941477392 HA= 261.134404229814 XC= -23.844415750700 LO= -548.332180729929 NL= 17.367808244873 EW= 185.038201983955 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10388 277 1 22 ---- TOTAL ENERGY FOR 10388 -TH ITER= -78.605243942923 edel = -0.339833D-05 : SOLVER = SUBMAT + RMM3 KI= 30.030203558598 HA= 261.103882278411 XC= -23.844122773215 LO= -548.301010322611 NL= 17.367601331939 EW= 185.038201983955 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10389 277 1 23 ---- TOTAL ENERGY FOR 10389 -TH ITER= -78.605244248858 edel = -0.305935D-06 : SOLVER = SUBMAT + RMM3 KI= 30.029779503237 HA= 261.089358383613 XC= -23.843946094821 LO= -548.285987771153 NL= 17.367349746310 EW= 185.038201983955 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10390 277 1 24 ---- TOTAL ENERGY FOR 10390 -TH ITER= -78.605244396207 edel = -0.147349D-06 : SOLVER = SUBMAT + RMM3 KI= 30.029825343234 HA= 261.088312649379 XC= -23.843972138982 LO= -548.285002866763 NL= 17.367390632970 EW= 185.038201983955 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10391 277 1 25 ---- TOTAL ENERGY FOR 10391 -TH ITER= -78.605244598696 edel = -0.202489D-06 : SOLVER = SUBMAT + RMM3 KI= 30.029855086842 HA= 261.090077071395 XC= -23.843981816598 LO= -548.286800015051 NL= 17.367403090761 EW= 185.038201983955 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10392 277 1 26 ---- TOTAL ENERGY FOR 10392 -TH ITER= -78.605244783295 edel = -0.184600D-06 : SOLVER = SUBMAT + RMM3 KI= 30.030046083770 HA= 261.097063265268 XC= -23.844057740544 LO= -548.293995734971 NL= 17.367497359225 EW= 185.038201983955 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10393 277 1 27 ---- TOTAL ENERGY FOR 10393 -TH ITER= -78.605244815770 edel = -0.324750D-07 : SOLVER = SUBMAT + RMM3 KI= 30.030016781939 HA= 261.096392336162 XC= -23.844045836852 LO= -548.293293704628 NL= 17.367483623654 EW= 185.038201983955 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10394 277 1 28 ---- TOTAL ENERGY FOR 10394 -TH ITER= -78.605244835631 edel = -0.198609D-07 : SOLVER = SUBMAT + RMM3 KI= 30.030052448267 HA= 261.097943722524 XC= -23.844058626950 LO= -548.294877272037 NL= 17.367492908610 EW= 185.038201983955 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines (10394) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 24.26 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02900 17.16 36 2 3 11 betar_dot_Psi 0.02800 16.57 10 3 4 8 m_XC_cal_potential 0.02300 13.61 2 4 5 10 modified_gram_schmidt 0.01400 8.28 2 5 6 16 evolve_WFs_in_subspace 0.01200 7.10 2 6 7 22 m_CD_softpart 0.00700 4.14 1 7 8 12 energy_eigen_values 0.00600 3.55 2 8 9 23 m_CD_hardpart 0.00100 0.59 1 9 10 25 m_CD_mix_pulay 0.00100 0.59 1 10 Total cputime of ( 10394 )-th iteration 0.16900 / 2253.883 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10395 277 1 29 ---- TOTAL ENERGY FOR 10395 -TH ITER= -78.605244843068 edel = -0.743690D-08 : SOLVER = SUBMAT + RMM3 KI= 30.030033729519 HA= 261.097491404298 XC= -23.844051028508 LO= -548.294401395775 NL= 17.367480463442 EW= 185.038201983955 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines (10395) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03900 24.84 8 1 2 11 betar_dot_Psi 0.03000 19.11 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 17.20 36 3 4 8 m_XC_cal_potential 0.02400 15.29 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.28 2 5 6 22 m_CD_softpart 0.00700 4.46 1 6 7 12 energy_eigen_values 0.00400 2.55 2 7 8 10 modified_gram_schmidt 0.00200 1.27 2 8 9 23 m_CD_hardpart 0.00100 0.64 1 9 10 25 m_CD_mix_pulay 0.00100 0.64 1 10 Total cputime of ( 10395 )-th iteration 0.15700 / 2254.040 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10396 277 1 30 ---- TOTAL ENERGY FOR 10396 -TH ITER= -78.605244847300 edel = -0.423178D-08 : SOLVER = SUBMAT + RMM3 KI= 30.030015602332 HA= 261.096989318031 XC= -23.844043642185 LO= -548.293883141429 NL= 17.367475031995 EW= 185.038201983955 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10397 277 1 31 ---- TOTAL ENERGY FOR 10397 -TH ITER= -78.605244849897 edel = -0.259762D-08 : SOLVER = SUBMAT + RMM3 KI= 30.030023039482 HA= 261.097305424836 XC= -23.844046641624 LO= -548.294207319526 NL= 17.367478662979 EW= 185.038201983955 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10398 277 1 32 ---- TOTAL ENERGY FOR 10398 -TH ITER= -78.605244850971 edel = -0.107357D-08 : SOLVER = SUBMAT + RMM3 KI= 30.030028154279 HA= 261.097510796690 XC= -23.844048426815 LO= -548.294417370290 NL= 17.367480011209 EW= 185.038201983955 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1074D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 10398 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.305071 5.395687 12.054291 -0.000210 0.000000 0.000848 0.000873 !forc 2 11 9.893026 1.798562 32.737222 0.000210 0.000000 -0.000848 0.000873 !forc 3 4 10.486441 1.798562 9.138172 -0.000221 0.000000 0.000667 0.000703 !forc 4 14 3.711656 5.395687 35.653340 0.000221 0.000000 -0.000667 0.000703 !forc 5 13 10.382521 5.395687 35.478508 0.000010 0.000000 -0.000676 0.000676 !forc 6 3 3.815576 1.798562 9.313004 -0.000010 0.000000 0.000676 0.000676 !forc 7 2 8.421893 5.395687 10.639642 0.000196 0.000000 0.000615 0.000646 !forc 8 12 5.776204 1.798562 34.151870 -0.000196 0.000000 -0.000615 0.000646 !forc 9 8 7.143390 5.395687 3.606187 -0.000081 0.000000 0.000628 0.000633 !forc 10 18 7.054707 1.798562 41.185325 0.000081 0.000000 -0.000628 0.000633 STRESS TENSOR KI 0.0043240559 0.0000000000 0.0000093125 0.0000000000 0.0043446550 -0.0000000000 0.0000093125 -0.0000000000 0.0043959809 STRESS TENSOR G1 -0.0004295604 -0.0000000000 -0.0000046137 -0.0000000000 -0.0004279204 0.0000000000 -0.0000046137 0.0000000000 -0.0004397232 STRESS TENSOR G2 0.0003043955 0.0000000000 0.0000030591 0.0000000000 0.0003043570 -0.0000000000 0.0000030591 -0.0000000000 0.0003105102 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014638573 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014638573 0.0000000000 -0.0000000000 0.0000000000 -0.0014638573 STRESS TENSOR XC -0.0015890222 -0.0000000000 -0.0000015545 -0.0000000000 -0.0015874207 0.0000000000 -0.0000015545 0.0000000000 -0.0015930703 STRESS TENSOR LO -0.1147309348 -0.0000000000 0.0010051521 -0.0000000000 -0.1167102909 -0.0000000000 0.0010051521 -0.0000000000 0.1102256026 STRESS TENSOR HA 0.0552451353 0.0000000000 -0.0003169082 0.0000000000 0.0560746521 0.0000000000 -0.0003169082 0.0000000000 -0.0545238957 STRESS TENSOR NL 0.0052984678 0.0000000000 -0.0000536596 0.0000000000 0.0053011373 -0.0000000000 -0.0000536596 -0.0000000000 0.0052673033 STRESS TENSOR EW 0.0514494041 0.0000000000 -0.0006426782 0.0000000000 0.0525783112 0.0000000000 -0.0006426782 0.0000000000 -0.0637768860 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000028939 0.0000000000 -0.0000003359 0.0000000000 0.0000010440 0.0000000000 -0.0000003359 0.0000000000 -0.0000049651 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000028939 0.0000000000 -0.0000003359 0.0000000000 0.0000010440 0.0000000000 -0.0000003359 0.0000000000 -0.0000049651 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.30507107 5.39568699 12.05429066 0.3030658 0.7500000 0.2691337 !ion 2 8.42189264 5.39568699 10.63964242 0.5916179 0.7500000 0.2376797 !ion 3 3.81557566 1.79856233 9.31300395 0.2684730 0.2500000 0.2079433 !ion 4 10.48644077 1.79856233 9.13817231 0.7362469 0.2500000 0.2042301 !ion 5 0.06277963 1.79856233 6.86385429 0.0050714 0.2500000 0.1531804 !ion 6 6.99712637 1.79856233 6.18925046 0.4912731 0.2500000 0.1383214 !ion 7 -0.00046150 5.39568699 4.20861503 0.0003779 0.7500000 0.0939224 !ion 8 7.14338991 5.39568699 3.60618691 0.5012780 0.7500000 0.0806800 !ion 9 3.37501711 5.39568699 1.29826495 0.2367979 0.7500000 0.0290683 !ion 10 10.89685458 5.39568699 1.28667206 0.7642617 0.7500000 0.0290221 !ion 11 9.89302575 1.79856233 32.73722151 0.6969342 0.2500000 0.7308663 !ion 12 5.77620419 1.79856233 34.15186975 0.4083821 0.2500000 0.7623203 !ion 13 10.38252117 5.39568699 35.47850822 0.7315270 0.7500000 0.7920567 !ion 14 3.71165605 5.39568699 35.65333985 0.2637531 0.7500000 0.7957699 !ion 15 -0.12506314 5.39568699 37.94571161 -0.0050714 0.7500000 0.8468196 !ion 16 7.20097045 5.39568699 38.60226170 0.5087269 0.7500000 0.8616786 !ion 17 -0.06182201 1.79856233 40.60095087 -0.0003779 0.2500000 0.9060776 !ion 18 7.05470692 1.79856233 41.18532526 0.4987220 0.2500000 0.9193200 !ion 19 10.82307972 1.79856233 43.49324722 0.7632021 0.2500000 0.9709317 !ion 20 3.30124225 1.79856233 43.50484011 0.2357383 0.2500000 0.9709779 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.06897673 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.011733 0.022572 0.029562 0.076921 0.088221 0.104634 ik = 2 0.035549 0.048462 0.055117 0.104750 0.106133 0.136016 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 13 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.03900 8 2 3 11 betar_dot_Psi 0.03000 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02700 36 4 5 26 m_Force_term_drv_of_flmt 0.01500 1 5 6 16 evolve_WFs_in_subspace 0.01300 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00400 2 8 9 10 modified_gram_schmidt 0.00200 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 23 m_CD_hardpart 0.00100 1 11 12 28 m_Force_term_Elocal_and_Epc 0.00100 1 12 13 30 m_CD_wd_chgq 0.00100 1 13 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.303066 0.750000 0.269134 4.3051 5.3957 12.0543 1 1 1 !** 2 0.591618 0.750000 0.237680 8.4219 5.3957 10.6396 1 1 1 !** 3 0.268473 0.250000 0.207943 3.8156 1.7986 9.3130 1 1 1 !** 4 0.736247 0.250000 0.204230 10.4864 1.7986 9.1382 1 1 1 !** 5 0.005071 0.250000 0.153180 0.0628 1.7986 6.8639 1 1 1 !** 6 0.491273 0.250000 0.138321 6.9971 1.7986 6.1893 1 1 1 !** 7 0.000378 0.750000 0.093922 -0.0005 5.3957 4.2086 1 1 1 !** 8 0.501278 0.750000 0.080680 7.1434 5.3957 3.6062 1 1 1 !** 9 0.236798 0.750000 0.029068 3.3750 5.3957 1.2983 1 1 1 !** 10 0.764262 0.750000 0.029022 10.8969 5.3957 1.2867 1 1 1 !** 11 0.696934 0.250000 0.730866 9.8930 1.7986 32.7372 1 1 1 !** 12 0.408382 0.250000 0.762320 5.7762 1.7986 34.1519 1 1 1 !** 13 0.731527 0.750000 0.792057 10.3825 5.3957 35.4785 1 1 1 !** 14 0.263753 0.750000 0.795770 3.7117 5.3957 35.6533 1 1 1 !** 15 -0.005071 0.750000 0.846820 -0.1251 5.3957 37.9457 1 1 1 !** 16 0.508727 0.750000 0.861679 7.2010 5.3957 38.6023 1 1 1 !** 17 -0.000378 0.250000 0.906078 -0.0618 1.7986 40.6010 1 1 1 !** 18 0.498722 0.250000 0.919320 7.0547 1.7986 41.1853 1 1 1 !** 19 0.763202 0.250000 0.970932 10.8231 1.7986 43.4932 1 1 1 !** 20 0.235738 0.250000 0.970978 3.3012 1.7986 43.5048 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2603803364 -0.0000000000 -0.0180537278 b_vector -0.0000000000 7.1942493265 -0.0000000000 c_vector -0.0622835124 0.0000000000 44.8095658968 -- stress tensor obtained from iteration_unit_cell 277 -- -0.0000028939 0.0000000000 -0.0000003359 0.0000000000 0.0000010440 0.0000000000 -0.0000003359 0.0000000000 -0.0000049651 -- current cps and pos -- 4.3050710733 5.3956869949 12.0542906561 0.3030658061 0.7500000000 0.2691336522 8.4218926383 5.3956869949 10.6396424183 0.5916178927 0.7500000000 0.2376796810 3.8155756571 1.7985623316 9.3130039490 0.2684730006 0.2500000000 0.2079433420 10.4864407733 1.7985623316 9.1381723148 0.7362469090 0.2500000000 0.2042301489 0.0627796254 1.7985623316 6.8638542913 0.0050714101 0.2500000000 0.1531803692 6.9971263701 1.7985623316 6.1892504640 0.4912731179 0.2500000000 0.1383213528 -0.0004615035 5.3956869949 4.2086150268 0.0003778520 0.7500000000 0.0939223972 7.1433899066 5.3956869949 3.6061869138 0.5012780005 0.7500000000 0.0806800240 3.3750171078 5.3956869949 1.2982649471 0.2367978628 0.7500000000 0.0290683475 10.8968545784 5.3956869949 1.2866720594 0.7642616762 0.7500000000 0.0290221475 9.8930257507 1.7985623316 32.7372215128 0.6969341939 0.2500000000 0.7308663478 5.7762041858 1.7985623316 34.1518697507 0.4083821073 0.2500000000 0.7623203190 10.3825211669 5.3956869949 35.4785082199 0.7315269994 0.7500000000 0.7920566580 3.7116560507 5.3956869949 35.6533398541 0.2637530910 0.7500000000 0.7957698511 -0.1250631377 5.3956869949 37.9457116055 -0.0050714101 0.7500000000 0.8468196308 7.2009704539 5.3956869949 38.6022617049 0.5087268821 0.7500000000 0.8616786472 -0.0618220089 1.7985623316 40.6009508699 -0.0003778520 0.2500000000 0.9060776028 7.0547069174 1.7985623316 41.1853252551 0.4987219995 0.2500000000 0.9193199760 10.8230797163 1.7985623316 43.4932472218 0.7632021372 0.2500000000 0.9709316525 3.3012422457 1.7985623316 43.5048401096 0.2357383238 0.2500000000 0.9709778525 -- max. stress : 0.0000049651 -- -- force acting on the unit cell -- a_vector -0.0000412618 -0.0000000000 -0.0000047000 b_vector 0.0000000000 0.0000075109 0.0000000000 c_vector -0.0000148699 0.0000000000 -0.0002224653 !** WARNING dx dot dg is negative for history 4 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0052014088 -0.0000000000 -0.0002081063 b_vector 0.0000000000 -0.0001463689 0.0000000000 c_vector -0.0006590629 -0.0000000000 -0.0220124150 max: 0.0220124150 -- new lattice -- a_vector 14.2551789276 -0.0000000000 -0.0182618342 b_vector -0.0000000000 7.1941029576 -0.0000000000 c_vector -0.0629425752 0.0000000000 44.7875534817 -- new cps and pos -- 4.3033173282 5.3955772182 12.0483033046 0.3030658061 0.7500000000 0.2691336522 8.4186587459 5.3955772182 10.6342873950 0.5916178927 0.7500000000 0.2376796810 3.8140421715 1.7985257394 9.3083707430 0.2684730006 0.2500000000 0.2079433420 10.4824766516 1.7985257394 9.1335234984 0.7362469090 0.2500000000 0.2042301489 0.0626522914 1.7985257394 6.8604813660 0.0050714101 0.2500000000 0.1531803692 6.9944798953 1.7985257394 6.1861034399 0.4912731179 0.2500000000 0.1383213528 -0.0005253696 5.3955772182 4.2065474894 0.0003778520 0.7500000000 0.0939223972 7.1407293816 5.3955772182 3.6043066325 0.5012780005 0.7500000000 0.0806800240 3.3737662674 5.3955772182 1.2975758034 0.2367978628 0.7500000000 0.0290683475 10.8928602135 5.3955772182 1.2858741641 0.7642616762 0.7500000000 0.0290221475 9.8889190242 1.7985257394 32.7209883430 0.6969341939 0.2500000000 0.7308663478 5.7735776064 1.7985257394 34.1350042525 0.4083821073 0.2500000000 0.7623203190 10.3781941808 5.3955772182 35.4609209046 0.7315269994 0.7500000000 0.7920566580 3.7097597007 5.3955772182 35.6357681492 0.2637530910 0.7500000000 0.7957698511 -0.1255948666 5.3955772182 37.9270721157 -0.0050714101 0.7500000000 0.8468196308 7.1977564570 5.3955772182 38.5831882076 0.5087268821 0.7500000000 0.8616786472 -0.0624172056 1.7985257394 40.5810059923 -0.0003778520 0.2500000000 0.9060776028 7.0515069707 1.7985257394 41.1649850151 0.4987219995 0.2500000000 0.9193199760 10.8184700849 1.7985257394 43.4717158441 0.7632021372 0.2500000000 0.9709316525 3.2993761388 1.7985257394 43.4834174835 0.2357383238 0.2500000000 0.9709778525 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4408 0.0000 0.0002 14.2552 -0.0000 -0.0629 0.0000 0.8734 0.0000 -0.0000 7.1941 0.0000 0.0006 -0.0000 0.1403 -0.0183 -0.0000 44.7876 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.25519 a2= 7.19410 a3= 44.78760 a.u. a = 90.00000 b = 90.15392 g = 90.00000 deg. axis angle 19.56573 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4408 0.0000 0.0002 14.2552 -0.0000 -0.0629 0.0000 0.8734 0.0000 -0.0000 7.1941 0.0000 0.0006 -0.0000 0.1403 -0.0183 -0.0000 44.7876 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.303317328 5.395577218 12.048303305 0.000000000 2 8.418658746 5.395577218 10.634287395 0.000000000 3 3.814042172 1.798525739 9.308370743 0.000000000 4 10.482476652 1.798525739 9.133523498 0.000000000 5 0.062652291 1.798525739 6.860481366 0.000000000 6 6.994479895 1.798525739 6.186103440 0.000000000 7 -0.000525370 5.395577218 4.206547489 0.000000000 8 7.140729382 5.395577218 3.604306632 0.000000000 9 3.373766267 5.395577218 1.297575803 0.000000000 10 10.892860214 5.395577218 1.285874164 0.000000000 11 9.888919024 1.798525739 32.720988343 0.000000000 12 5.773577606 1.798525739 34.135004253 0.000000000 13 10.378194181 5.395577218 35.460920905 0.000000000 14 3.709759701 5.395577218 35.635768149 0.000000000 15 -0.125594867 5.395577218 37.927072116 0.000000000 16 7.197756457 5.395577218 38.583188208 0.000000000 17 -0.062417206 1.798525739 40.581005992 0.000000000 18 7.051506971 1.798525739 41.164985015 0.000000000 19 10.818470085 1.798525739 43.471715844 0.000000000 20 3.299376139 1.798525739 43.483417483 0.000000000 === Symmetrized internal coordinates === 1 0.303065806 0.750000000 0.269133652 2 0.591617893 0.750000000 0.237679681 3 0.268473001 0.250000000 0.207943342 4 0.736246909 0.250000000 0.204230149 5 0.005071410 0.250000000 0.153180369 6 0.491273118 0.250000000 0.138321353 7 0.000377852 0.750000000 0.093922397 8 0.501278001 0.750000000 0.080680024 9 0.236797863 0.750000000 0.029068347 10 0.764261676 0.750000000 0.029022148 11 0.696934194 0.250000000 0.730866348 12 0.408382107 0.250000000 0.762320319 13 0.731526999 0.750000000 0.792056658 14 0.263753091 0.750000000 0.795769851 15 -0.005071410 0.750000000 0.846819631 16 0.508726882 0.750000000 0.861678647 17 -0.000377852 0.250000000 0.906077603 18 0.498721999 0.250000000 0.919319976 19 0.763202137 0.250000000 0.970931653 20 0.235738324 0.250000000 0.970977852 === Lattice parameters === a ,b ,c = 14.25519062 7.19410296 44.78759771 Bohr alpha,beta,gamma = 90.00000000 90.15392074 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 3.5971 0.0000 1.0000 0.0000 0.5000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 3.5971 -0.0000 -1.0000 -0.0000 0.5000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 58 KNXP,KNYP,KNZP = 19 10 58 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 58 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 4983 39695 39695 !pwBS kgp_reduced = 39695 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 39695 !kgp = 39695 !kgp_reduced = 39695 !|| ista_kngp, iend_kngp = 1, 1985, mp_kngp = 1985, kngp = 39695 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 772 n_rGpv = 19 10 58 mmdim = 38 20 116 !pwBS: g_list size = 38 20 116 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 237042112 154200768 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 152509056 152509184 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1101 -0.3275 0.0700 -0.2500 -0.3750 0.5000 0.5000 2 -0.1101 -0.1092 0.0700 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 4988 4988 6163 !# JJT(=sum(iba)) = 9925 MEAN GRV = 3.99986569 !# pwbs kg_gamma = 0 ! iba( 1) = 4937, nbase( 4937, 1) = 6163 ! iba( 2) = 4988, nbase( 4988, 2) = 5633 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 1985, mp_kgpm = 1985, kgpm = 39695 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4937 <> !|| ik = 2 iba( 2) = 4988 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002078757832 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2078757832D-02 alf = 2.166667 aamin = 13.000000 ! kg = 39695 newldg = 13193 Ewald sum = 0.184985248589D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 17 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.83500 1 1 2 8 m_XC_cal_potential 0.08700 4 2 3 15 m_ES_Vnonlocal_W 0.03900 8 3 4 11 betar_dot_Psi 0.03600 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03100 42 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01500 1 7 8 16 evolve_WFs_in_subspace 0.01300 2 8 9 4 m_PP_local_part 0.01300 1 9 10 12 energy_eigen_values 0.00900 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00400 4 12 13 23 m_CD_hardpart 0.00100 1 13 14 25 m_CD_mix_pulay 0.00100 1 14 15 1 m_IS_symm_check_of_pos 0.00100 1 15 16 28 m_Force_term_Elocal_and_Epc 0.00100 1 16 17 30 m_CD_wd_chgq 0.00100 1 17 <> ---- iteration(total, unitcell, ionic, elelctronic) = 10399 278 1 1 ---- TOTAL ENERGY FOR 10399 -TH ITER= -50.161253381793 edel = 0.284440D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.208385837784 HA= 205.119951693318 XC= -22.015984192068 LO= -487.040044135926 NL= 17.581188826371 EW= 184.985248588728 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1041, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines (10399) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05700 22.35 6 1 2 17 decide_correction_vector 0.05400 21.18 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04000 15.69 54 3 4 15 m_ES_Vnonlocal_W 0.04000 15.69 8 4 5 20 prepare_Hloc_phi 0.03900 15.29 6 5 6 11 betar_dot_Psi 0.02800 10.98 10 6 7 8 m_XC_cal_potential 0.02300 9.02 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.10 2 8 9 22 m_CD_softpart 0.00800 3.14 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.75 6 10 Total cputime of ( 10399 )-th iteration 0.25500 / 2255.821 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10400 278 1 2 ---- TOTAL ENERGY FOR 10400 -TH ITER= -76.051113018305 edel = -0.258899D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.690887158735 HA= 279.512118337623 XC= -24.242995812704 LO= -569.746804680059 NL= 20.750433389372 EW= 184.985248588728 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10401 278 1 3 ---- TOTAL ENERGY FOR 10401 -TH ITER= -77.773071857194 edel = -0.172196D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.707357391213 HA= 277.121393923997 XC= -24.396308416096 LO= -566.830852969945 NL= 19.640089624909 EW= 184.985248588728 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10402 278 1 4 ---- TOTAL ENERGY FOR 10402 -TH ITER= -78.208620507601 edel = -0.435549D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.230667214724 HA= 274.335197487967 XC= -24.280038008471 LO= -563.375181298652 NL= 18.895485508103 EW= 184.985248588728 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10403 278 1 5 ---- TOTAL ENERGY FOR 10403 -TH ITER= -78.436977010729 edel = -0.228357D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.330502542206 HA= 270.892149721936 XC= -23.959882795489 LO= -558.323816827201 NL= 17.638821759091 EW= 184.985248588728 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10404 278 1 6 ---- TOTAL ENERGY FOR 10404 -TH ITER= -78.466640809064 edel = -0.296638D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.329216881474 HA= 270.259055550982 XC= -23.957728606802 LO= -557.684733643286 NL= 17.602300419841 EW= 184.985248588728 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10405 278 1 7 ---- TOTAL ENERGY FOR 10405 -TH ITER= -78.522662286691 edel = -0.560215D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.304611543664 HA= 268.225754234927 XC= -23.949116067888 LO= -555.571995621308 NL= 17.482835035187 EW= 184.985248588728 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10406 278 1 8 ---- TOTAL ENERGY FOR 10406 -TH ITER= -78.541395321658 edel = -0.187330D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.241459958506 HA= 267.398811610666 XC= -23.926410790658 LO= -554.670183461826 NL= 17.429678772926 EW= 184.985248588728 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 377, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10407 278 1 9 ---- TOTAL ENERGY FOR 10407 -TH ITER= -78.581205796378 edel = -0.398105D-01 : SOLVER = SUBMAT + RMM3 KI= 30.171612822342 HA= 264.814518221613 XC= -23.899655795464 LO= -552.072476894079 NL= 17.419547260482 EW= 184.985248588728 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1284, (node 0) = 0 << CPU Time Consumption -- TOP 8 Subroutines (10407) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03900 24.84 8 1 2 11 betar_dot_Psi 0.03000 19.11 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02600 16.56 36 3 4 8 m_XC_cal_potential 0.02300 14.65 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.28 2 5 6 22 m_CD_softpart 0.00700 4.46 1 6 7 12 energy_eigen_values 0.00400 2.55 2 7 8 10 modified_gram_schmidt 0.00200 1.27 2 8 Total cputime of ( 10407 )-th iteration 0.15700 / 2257.773 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10408 278 1 10 ---- TOTAL ENERGY FOR 10408 -TH ITER= -78.592165385734 edel = -0.109596D-01 : SOLVER = SUBMAT + RMM3 KI= 30.126831470021 HA= 263.558312022504 XC= -23.883415331687 LO= -550.780623418650 NL= 17.401481283350 EW= 184.985248588728 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 338, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10409 278 1 11 ---- TOTAL ENERGY FOR 10409 -TH ITER= -78.593099450825 edel = -0.934065D-03 : SOLVER = SUBMAT + RMM3 KI= 30.135342548982 HA= 263.745848763556 XC= -23.885091684766 LO= -550.984580120484 NL= 17.410132453160 EW= 184.985248588728 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2227, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10410 278 1 12 ---- TOTAL ENERGY FOR 10410 -TH ITER= -78.597890298606 edel = -0.479085D-02 : SOLVER = SUBMAT + RMM3 KI= 30.120955987534 HA= 262.926566847876 XC= -23.879399246062 LO= -550.156760595763 NL= 17.405498119081 EW= 184.985248588728 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3488, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10411 278 1 13 ---- TOTAL ENERGY FOR 10411 -TH ITER= -78.603406924094 edel = -0.551663D-02 : SOLVER = SUBMAT + RMM3 KI= 30.088345047793 HA= 261.893510787472 XC= -23.866321675048 LO= -549.099402455616 NL= 17.395212782577 EW= 184.985248588728 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3964, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10412 278 1 14 ---- TOTAL ENERGY FOR 10412 -TH ITER= -78.604649093343 edel = -0.124217D-02 : SOLVER = SUBMAT + RMM3 KI= 30.069734098875 HA= 261.277605091857 XC= -23.858459003075 LO= -548.464909687729 NL= 17.386131818002 EW= 184.985248588728 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2206, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10413 278 1 15 ---- TOTAL ENERGY FOR 10413 -TH ITER= -78.605051368249 edel = -0.402275D-03 : SOLVER = SUBMAT + RMM3 KI= 30.047812041502 HA= 261.095219902705 XC= -23.850593290793 LO= -548.254619068412 NL= 17.371880458022 EW= 184.985248588728 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1858, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10414 278 1 16 ---- TOTAL ENERGY FOR 10414 -TH ITER= -78.605063185719 edel = -0.118175D-04 : SOLVER = SUBMAT + RMM3 KI= 30.039496056629 HA= 261.004235083732 XC= -23.847841347481 LO= -548.154446709771 NL= 17.368245142444 EW= 184.985248588728 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines (10414) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 23.81 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02800 16.67 36 2 3 11 betar_dot_Psi 0.02800 16.67 10 3 4 8 m_XC_cal_potential 0.02400 14.29 2 4 5 10 modified_gram_schmidt 0.01300 7.74 2 5 6 16 evolve_WFs_in_subspace 0.01300 7.74 2 6 7 22 m_CD_softpart 0.00700 4.17 1 7 8 12 energy_eigen_values 0.00600 3.57 2 8 9 23 m_CD_hardpart 0.00100 0.60 1 9 10 25 m_CD_mix_pulay 0.00100 0.60 1 10 Total cputime of ( 10414 )-th iteration 0.16800 / 2258.882 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10415 278 1 17 ---- TOTAL ENERGY FOR 10415 -TH ITER= -78.605152094424 edel = -0.889087D-04 : SOLVER = SUBMAT + RMM3 KI= 30.044421240983 HA= 261.178205747378 XC= -23.850054936233 LO= -548.333496548663 NL= 17.370523813383 EW= 184.985248588728 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines (10415) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.48 8 1 2 11 betar_dot_Psi 0.02900 18.47 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 17.83 36 3 4 8 m_XC_cal_potential 0.02400 15.29 2 4 5 16 evolve_WFs_in_subspace 0.01200 7.64 2 5 6 22 m_CD_softpart 0.00700 4.46 1 6 7 12 energy_eigen_values 0.00600 3.82 2 7 8 10 modified_gram_schmidt 0.00200 1.27 2 8 9 23 m_CD_hardpart 0.00100 0.64 1 9 10 25 m_CD_mix_pulay 0.00100 0.64 1 10 Total cputime of ( 10415 )-th iteration 0.15700 / 2259.039 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10416 278 1 18 ---- TOTAL ENERGY FOR 10416 -TH ITER= -78.605162017375 edel = -0.992295D-05 : SOLVER = SUBMAT + RMM3 KI= 30.043917028290 HA= 261.164107357119 XC= -23.849831714799 LO= -548.319218383180 NL= 17.370615106466 EW= 184.985248588728 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10417 278 1 19 ---- TOTAL ENERGY FOR 10417 -TH ITER= -78.605195354027 edel = -0.333367D-04 : SOLVER = SUBMAT + RMM3 KI= 30.042116956336 HA= 261.112234539087 XC= -23.849031782031 LO= -548.266379040083 NL= 17.370615383937 EW= 184.985248588728 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10418 278 1 20 ---- TOTAL ENERGY FOR 10418 -TH ITER= -78.605202754625 edel = -0.740060D-05 : SOLVER = SUBMAT + RMM3 KI= 30.040283419206 HA= 261.054865730721 XC= -23.848285712067 LO= -548.207000501163 NL= 17.369685719950 EW= 184.985248588728 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10419 278 1 21 ---- TOTAL ENERGY FOR 10419 -TH ITER= -78.605204106963 edel = -0.135234D-05 : SOLVER = SUBMAT + RMM3 KI= 30.040227061171 HA= 261.041637878565 XC= -23.848263130489 LO= -548.193840516211 NL= 17.369786011273 EW= 184.985248588728 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10420 278 1 22 ---- TOTAL ENERGY FOR 10420 -TH ITER= -78.605204810588 edel = -0.703625D-06 : SOLVER = SUBMAT + RMM3 KI= 30.040341945992 HA= 261.041233379239 XC= -23.848302824085 LO= -548.193597135584 NL= 17.369871235122 EW= 184.985248588728 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10421 278 1 23 ---- TOTAL ENERGY FOR 10421 -TH ITER= -78.605205351274 edel = -0.540686D-06 : SOLVER = SUBMAT + RMM3 KI= 30.040456195920 HA= 261.044502383847 XC= -23.848347458449 LO= -548.197028495977 NL= 17.369963434658 EW= 184.985248588728 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10422 278 1 24 ---- TOTAL ENERGY FOR 10422 -TH ITER= -78.605205701690 edel = -0.350416D-06 : SOLVER = SUBMAT + RMM3 KI= 30.040747916653 HA= 261.055855697911 XC= -23.848463827521 LO= -548.208689627376 NL= 17.370095549916 EW= 184.985248588728 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10423 278 1 25 ---- TOTAL ENERGY FOR 10423 -TH ITER= -78.605205820392 edel = -0.118702D-06 : SOLVER = SUBMAT + RMM3 KI= 30.040594015564 HA= 261.052633963201 XC= -23.848402327832 LO= -548.205291185910 NL= 17.370011125857 EW= 184.985248588728 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10424 278 1 26 ---- TOTAL ENERGY FOR 10424 -TH ITER= -78.605205889487 edel = -0.690953D-07 : SOLVER = SUBMAT + RMM3 KI= 30.040539332256 HA= 261.054344234048 XC= -23.848381164195 LO= -548.206942442628 NL= 17.369985562304 EW= 184.985248588728 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10425 278 1 27 ---- TOTAL ENERGY FOR 10425 -TH ITER= -78.605205936260 edel = -0.467733D-07 : SOLVER = SUBMAT + RMM3 KI= 30.040590611369 HA= 261.056010572208 XC= -23.848400348597 LO= -548.208669617515 NL= 17.370014257548 EW= 184.985248588728 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10426 278 1 28 ---- TOTAL ENERGY FOR 10426 -TH ITER= -78.605205947487 edel = -0.112271D-07 : SOLVER = SUBMAT + RMM3 KI= 30.040607581431 HA= 261.056064327952 XC= -23.848407487682 LO= -548.208741710558 NL= 17.370022752641 EW= 184.985248588728 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10427 278 1 29 ---- TOTAL ENERGY FOR 10427 -TH ITER= -78.605205961026 edel = -0.135386D-07 : SOLVER = SUBMAT + RMM3 KI= 30.040563182657 HA= 261.054844142800 XC= -23.848389406736 LO= -548.207471115496 NL= 17.369998647022 EW= 184.985248588728 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10428 278 1 30 ---- TOTAL ENERGY FOR 10428 -TH ITER= -78.605205966104 edel = -0.507819D-08 : SOLVER = SUBMAT + RMM3 KI= 30.040561460106 HA= 261.054669091626 XC= -23.848389017654 LO= -548.207296646069 NL= 17.370000557159 EW= 184.985248588728 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10429 278 1 31 ---- TOTAL ENERGY FOR 10429 -TH ITER= -78.605205969280 edel = -0.317604D-08 : SOLVER = SUBMAT + RMM3 KI= 30.040560177603 HA= 261.054610985510 XC= -23.848388080382 LO= -548.207240594335 NL= 17.370002953596 EW= 184.985248588728 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10430 278 1 32 ---- TOTAL ENERGY FOR 10430 -TH ITER= -78.605205971264 edel = -0.198430D-08 : SOLVER = SUBMAT + RMM3 KI= 30.040558462212 HA= 261.054503743482 XC= -23.848387352871 LO= -548.207132005809 NL= 17.370002592994 EW= 184.985248588728 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1984D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 10430 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.303317 5.395577 12.048303 -0.000303 0.000000 0.000976 0.001022 !forc 2 11 9.888919 1.798526 32.720988 0.000303 0.000000 -0.000976 0.001022 !forc 3 4 10.482477 1.798526 9.133523 -0.000169 0.000000 0.000773 0.000791 !forc 4 14 3.709760 5.395577 35.635768 0.000169 0.000000 -0.000773 0.000791 !forc 5 13 10.378194 5.395577 35.460921 0.000045 0.000000 -0.000778 0.000779 !forc 6 3 3.814042 1.798526 9.308371 -0.000045 0.000000 0.000778 0.000779 !forc 7 2 8.418659 5.395577 10.634287 0.000264 0.000000 0.000675 0.000725 !forc 8 12 5.773578 1.798526 34.135004 -0.000264 0.000000 -0.000675 0.000725 !forc 9 8 7.140729 5.395577 3.604307 -0.000077 0.000000 0.000676 0.000680 !forc 10 18 7.051507 1.798526 41.164985 0.000077 0.000000 -0.000676 0.000680 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 39695 newldg = 13193 Ewald sum = 0.184805774443D+03 << CPU Time Consumption -- TOP 10 Subroutines (10430) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04100 20.30 8 1 2 8 m_XC_cal_potential 0.03600 17.82 3 2 3 11 betar_dot_Psi 0.03300 16.34 12 3 4 13 m_ES_WF_in_Rspace(1) 0.03200 15.84 42 4 5 26 m_Force_term_drv_of_flmt 0.01500 7.43 1 5 6 16 evolve_WFs_in_subspace 0.01200 5.94 2 6 7 12 energy_eigen_values 0.01100 5.45 4 7 8 22 m_CD_softpart 0.00700 3.47 1 8 9 10 modified_gram_schmidt 0.00400 1.98 4 9 10 23 m_CD_hardpart 0.00100 0.50 1 10 Total cputime of ( 10430 )-th iteration 0.20200 / 2261.444 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10431 278 2 1 ---- TOTAL ENERGY FOR 10431 -TH ITER= -78.605229718105 edel = -0.237468D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.036953285969 HA= 260.873799610130 XC= -23.846900321197 LO= -547.843780867874 NL= 17.368924131564 EW= 184.805774443303 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines (10431) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.66 6 1 2 17 decide_correction_vector 0.05500 21.48 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 17.19 54 3 4 15 m_ES_Vnonlocal_W 0.04000 15.62 8 4 5 20 prepare_Hloc_phi 0.03900 15.23 6 5 6 11 betar_dot_Psi 0.02900 11.33 10 6 7 8 m_XC_cal_potential 0.02400 9.38 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.08 2 8 9 22 m_CD_softpart 0.00700 2.73 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.34 6 10 Total cputime of ( 10431 )-th iteration 0.25600 / 2261.700 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10432 278 2 2 ---- TOTAL ENERGY FOR 10432 -TH ITER= -78.605229818364 edel = -0.100260D-06 : SOLVER = SUBMAT + PKOSUGI KI= 30.036908405193 HA= 260.867286770804 XC= -23.846885914803 LO= -547.837365158741 NL= 17.369051635880 EW= 184.805774443303 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10433 278 2 3 ---- TOTAL ENERGY FOR 10433 -TH ITER= -78.605229926333 edel = -0.107969D-06 : SOLVER = SUBMAT + RMM3 KI= 30.036983303566 HA= 260.869512008502 XC= -23.846915828946 LO= -547.839689485259 NL= 17.369105632501 EW= 184.805774443303 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 8 Subroutines (10433) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.64 8 1 2 11 betar_dot_Psi 0.03000 19.23 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 17.31 36 3 4 8 m_XC_cal_potential 0.02400 15.38 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.33 2 5 6 22 m_CD_softpart 0.00700 4.49 1 6 7 12 energy_eigen_values 0.00500 3.21 2 7 8 10 modified_gram_schmidt 0.00200 1.28 2 8 Total cputime of ( 10433 )-th iteration 0.15600 / 2262.112 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10434 278 2 4 ---- TOTAL ENERGY FOR 10434 -TH ITER= -78.605230007906 edel = -0.815727D-07 : SOLVER = SUBMAT + RMM3 KI= 30.037053375856 HA= 260.872102043620 XC= -23.846940766918 LO= -547.842353305970 NL= 17.369134202203 EW= 184.805774443303 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10435 278 2 5 ---- TOTAL ENERGY FOR 10435 -TH ITER= -78.605230068063 edel = -0.601571D-07 : SOLVER = SUBMAT + RMM3 KI= 30.037141976934 HA= 260.876529322674 XC= -23.846972985069 LO= -547.846892769539 NL= 17.369189943635 EW= 184.805774443303 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10436 278 2 6 ---- TOTAL ENERGY FOR 10436 -TH ITER= -78.605230050305 edel = 0.177585D-07 : SOLVER = SUBMAT + RMM3 KI= 30.037145276049 HA= 260.876700531538 XC= -23.846973519730 LO= -547.847066314969 NL= 17.369189533506 EW= 184.805774443303 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10437 278 2 7 ---- TOTAL ENERGY FOR 10437 -TH ITER= -78.605230050958 edel = -0.652932D-09 : SOLVER = SUBMAT + RMM3 KI= 30.037150657258 HA= 260.876929052200 XC= -23.846974939647 LO= -547.847305398506 NL= 17.369196134434 EW= 184.805774443303 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.6529D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.879330828832D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 10437 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.302257 5.395577 12.051718 -0.000119 0.000000 0.000871 0.000879 !forc 2 11 9.889979 1.798526 32.717573 0.000119 0.000000 -0.000871 0.000879 !forc 3 2 8.419583 5.395577 10.636649 -0.000033 0.000000 0.000781 0.000782 !forc 4 12 5.772653 1.798526 34.132643 0.000033 0.000000 -0.000781 0.000782 !forc 5 3 3.813885 1.798526 9.311092 0.000014 0.000000 0.000646 0.000646 !forc 6 13 10.378352 5.395577 35.458199 -0.000014 0.000000 -0.000646 0.000646 !forc 7 4 10.481884 1.798526 9.136228 0.000019 0.000000 0.000590 0.000590 !forc 8 14 3.710353 5.395577 35.633064 -0.000019 0.000000 -0.000590 0.000590 !forc 9 5 0.062821 1.798526 6.861369 -0.000001 0.000000 0.000454 0.000454 !forc 10 15 -0.125764 5.395577 37.926184 0.000001 0.000000 -0.000454 0.000454 STRESS TENSOR KI 0.0043296973 -0.0000000000 0.0000092453 -0.0000000000 0.0043486419 0.0000000000 0.0000092453 0.0000000000 0.0044009110 STRESS TENSOR G1 -0.0004299197 0.0000000000 -0.0000046106 0.0000000000 -0.0004282245 -0.0000000000 -0.0000046106 -0.0000000000 -0.0004400734 STRESS TENSOR G2 0.0003046624 -0.0000000000 0.0000030566 -0.0000000000 0.0003045835 0.0000000000 0.0000030566 0.0000000000 0.0003107678 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014653596 0.0000000000 0.0000000000 0.0000000000 -0.0014653596 -0.0000000000 0.0000000000 -0.0000000000 -0.0014653596 STRESS TENSOR XC -0.0015906169 0.0000000000 -0.0000015540 0.0000000000 -0.0015890005 -0.0000000000 -0.0000015540 -0.0000000000 -0.0015946651 STRESS TENSOR LO -0.1147340218 0.0000000000 0.0010081906 0.0000000000 -0.1167215259 0.0000000000 0.0010081906 0.0000000000 0.1102307328 STRESS TENSOR HA 0.0552465423 -0.0000000000 -0.0003185607 -0.0000000000 0.0560763615 -0.0000000000 -0.0003185607 -0.0000000000 -0.0545255318 STRESS TENSOR NL 0.0053032531 -0.0000000000 -0.0000536694 -0.0000000000 0.0053073263 0.0000000000 -0.0000536694 0.0000000000 0.0052726069 STRESS TENSOR EW 0.0514431047 -0.0000000000 -0.0006439039 -0.0000000000 0.0525804426 -0.0000000000 -0.0006439039 -0.0000000000 -0.0637880237 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000020412 -0.0000000000 -0.0000002521 -0.0000000000 0.0000022459 -0.0000000000 -0.0000002521 -0.0000000000 -0.0000039699 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000020412 -0.0000000000 -0.0000002521 -0.0000000000 0.0000022459 -0.0000000000 -0.0000002521 -0.0000000000 -0.0000039699 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.30225735 5.39557722 12.05171838 0.3029918 0.7500000 0.2692099 !ion 2 8.41958299 5.39557722 10.63664873 0.5916830 0.7500000 0.2377324 !ion 3 3.81388478 1.79852574 9.31109221 0.2684622 0.2500000 0.2080041 !ion 4 10.48188364 1.79852574 9.13622804 0.7362056 0.2500000 0.2042905 !ion 5 0.06282125 1.79852574 6.86136944 0.0050834 0.2500000 0.1532002 !ion 6 6.99493439 1.79852574 6.18660845 0.4913051 0.2500000 0.1383326 !ion 7 -0.00037624 5.39557722 4.20885015 0.0003885 0.7500000 0.0939738 !ion 8 7.14046070 5.39557722 3.60667276 0.5012594 0.7500000 0.0807328 !ion 9 3.37399842 5.39557722 1.29660200 0.2368141 0.7500000 0.0290466 !ion 10 10.89260650 5.39557722 1.28487878 0.7642438 0.7500000 0.0289999 !ion 11 9.88997900 1.79852574 32.71757327 0.6970082 0.2500000 0.7307901 !ion 12 5.77265336 1.79852574 34.13264292 0.4083170 0.2500000 0.7622676 !ion 13 10.37835158 5.39557722 35.45819943 0.7315378 0.7500000 0.7919959 !ion 14 3.71035271 5.39557722 35.63306361 0.2637944 0.7500000 0.7957095 !ion 15 -0.12576383 5.39557722 37.92618405 -0.0050834 0.7500000 0.8467998 !ion 16 7.19730196 5.39557722 38.58268320 0.5086949 0.7500000 0.8616674 !ion 17 -0.06256633 1.79852574 40.57870333 -0.0003885 0.2500000 0.9060262 !ion 18 7.05177565 1.79852574 41.16261889 0.4987406 0.2500000 0.9192672 !ion 19 10.81823794 1.79852574 43.47268965 0.7631859 0.2500000 0.9709534 !ion 20 3.29962985 1.79852574 43.48441287 0.2357562 0.2500000 0.9710001 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.05986027 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.011935 0.022769 0.029759 0.077084 0.088399 0.104845 ik = 2 0.035776 0.048666 0.055316 0.104903 0.106289 0.136169 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.03800 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 36 3 4 11 betar_dot_Psi 0.02800 10 4 5 26 m_Force_term_drv_of_flmt 0.01500 1 5 6 16 evolve_WFs_in_subspace 0.01300 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00600 2 8 9 10 modified_gram_schmidt 0.00200 2 9 10 23 m_CD_hardpart 0.00100 1 10 11 28 m_Force_term_Elocal_and_Epc 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.302992 0.750000 0.269210 4.3023 5.3956 12.0517 1 1 1 !** 2 0.591683 0.750000 0.237732 8.4196 5.3956 10.6366 1 1 1 !** 3 0.268462 0.250000 0.208004 3.8139 1.7985 9.3111 1 1 1 !** 4 0.736206 0.250000 0.204291 10.4819 1.7985 9.1362 1 1 1 !** 5 0.005083 0.250000 0.153200 0.0628 1.7985 6.8614 1 1 1 !** 6 0.491305 0.250000 0.138333 6.9949 1.7985 6.1866 1 1 1 !** 7 0.000389 0.750000 0.093974 -0.0004 5.3956 4.2089 1 1 1 !** 8 0.501259 0.750000 0.080733 7.1405 5.3956 3.6067 1 1 1 !** 9 0.236814 0.750000 0.029047 3.3740 5.3956 1.2966 1 1 1 !** 10 0.764244 0.750000 0.029000 10.8926 5.3956 1.2849 1 1 1 !** 11 0.697008 0.250000 0.730790 9.8900 1.7985 32.7176 1 1 1 !** 12 0.408317 0.250000 0.762268 5.7727 1.7985 34.1326 1 1 1 !** 13 0.731538 0.750000 0.791996 10.3784 5.3956 35.4582 1 1 1 !** 14 0.263794 0.750000 0.795709 3.7104 5.3956 35.6331 1 1 1 !** 15 -0.005083 0.750000 0.846800 -0.1258 5.3956 37.9262 1 1 1 !** 16 0.508695 0.750000 0.861667 7.1973 5.3956 38.5827 1 1 1 !** 17 -0.000389 0.250000 0.906026 -0.0626 1.7985 40.5787 1 1 1 !** 18 0.498741 0.250000 0.919267 7.0518 1.7985 41.1626 1 1 1 !** 19 0.763186 0.250000 0.970953 10.8182 1.7985 43.4727 1 1 1 !** 20 0.235756 0.250000 0.971000 3.2996 1.7985 43.4844 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2551789276 -0.0000000000 -0.0182618342 b_vector -0.0000000000 7.1941029576 -0.0000000000 c_vector -0.0629425752 0.0000000000 44.7875534817 -- stress tensor obtained from iteration_unit_cell 278 -- -0.0000020412 -0.0000000000 -0.0000002521 -0.0000000000 0.0000022459 -0.0000000000 -0.0000002521 -0.0000000000 -0.0000039699 -- current cps and pos -- 4.3022573477 5.3955772182 12.0517183803 0.3029917851 0.7500000000 0.2692098726 8.4195829939 5.3955772182 10.6366487306 0.5916829615 0.7500000000 0.2377324305 3.8138847770 1.7985257394 9.3110922142 0.2684622277 0.2500000000 0.2080041016 10.4818836408 1.7985257394 9.1362280384 0.7362055759 0.2500000000 0.2042905180 0.0628212502 1.7985257394 6.8613694356 0.0050833501 0.2500000000 0.1532002026 6.9949343932 1.7985257394 6.1866084499 0.4913050507 0.2500000000 0.1383326415 -0.0003762433 5.3955772182 4.2088501527 0.0003885402 0.7500000000 0.0939738146 7.1404607006 5.3955772182 3.6066727618 0.5012593858 0.7500000000 0.0807328464 3.3739984166 5.3955772182 1.2966019961 0.2368140521 0.7500000000 0.0290466113 10.8926064990 5.3955772182 1.2848787756 0.7642437800 0.7500000000 0.0289999156 9.8899790046 1.7985257394 32.7175732673 0.6970082149 0.2500000000 0.7307901274 5.7726533585 1.7985257394 34.1326429169 0.4083170385 0.2500000000 0.7622675695 10.3783515754 5.3955772182 35.4581994334 0.7315377723 0.7500000000 0.7919958984 3.7103527116 5.3955772182 35.6330636091 0.2637944241 0.7500000000 0.7957094820 -0.1257638254 5.3955772182 37.9261840461 -0.0050833501 0.7500000000 0.8467997974 7.1973019592 5.3955772182 38.5826831977 0.5086949493 0.7500000000 0.8616673585 -0.0625663319 1.7985257394 40.5787033291 -0.0003885402 0.2500000000 0.9060261854 7.0517756518 1.7985257394 41.1626188858 0.4987406142 0.2500000000 0.9192671536 10.8182379358 1.7985257394 43.4726896515 0.7631859479 0.2500000000 0.9709533887 3.2996298534 1.7985257394 43.4844128719 0.2357562200 0.2500000000 0.9710000844 -- max. stress : 0.0000039699 -- -- force acting on the unit cell -- a_vector -0.0000290932 -0.0000000000 -0.0000035211 b_vector 0.0000000000 0.0000161569 0.0000000000 c_vector -0.0000111622 0.0000000000 -0.0001777853 !** WARNING dx dot dg is negative for history 3 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0043299116 0.0000000000 -0.0001716272 b_vector 0.0000000000 0.0001445844 0.0000000000 c_vector -0.0005424903 0.0000000000 -0.0174542035 max: 0.0174542035 -- new lattice -- a_vector 14.2508490160 -0.0000000000 -0.0184334614 b_vector -0.0000000000 7.1942475420 -0.0000000000 c_vector -0.0634850656 0.0000000000 44.7700992782 -- new cps and pos -- 4.3007993763 5.3956856565 12.0469675347 0.3029917851 0.7500000000 0.2692098726 8.4168920914 5.3956856565 10.6323977515 0.5916829615 0.7500000000 0.2377324305 3.8126095190 1.7985618855 9.3074155928 0.2684622277 0.2500000000 0.2080041016 10.4785851100 1.7985618855 9.1325359572 0.7362055759 0.2500000000 0.2042905180 0.0627161301 1.7985618855 6.8586945757 0.0050833501 0.2500000000 0.1532002026 6.9927320416 1.7985618855 6.1841096425 0.4913050507 0.2500000000 0.1383326415 -0.0004289056 5.3956856565 4.2072098479 0.0003885402 0.7500000000 0.0939738146 7.1382464949 5.3956856565 3.6051776045 0.5012593858 0.7500000000 0.0807328464 3.3729572751 5.3956856565 1.2960543669 0.2368140521 0.7500000000 0.0290466113 10.8892816588 5.3956856565 1.2842414402 0.7642437800 0.7500000000 0.0289999156 9.8865645740 1.7985618855 32.7046982820 0.6970082149 0.2500000000 0.7307901274 5.7704718590 1.7985618855 34.1192680653 0.4083170385 0.2500000000 0.7622675695 10.3747544313 5.3956856565 35.4442502240 0.7315377723 0.7500000000 0.7919958984 3.7087788403 5.3956856565 35.6191298596 0.2637944241 0.7500000000 0.7957094820 -0.1262011957 5.3956856565 37.9114047025 -0.0050833501 0.7500000000 0.8467997974 7.1946319088 5.3956856565 38.5675561743 0.5086949493 0.7500000000 0.8616673585 -0.0630561600 1.7985618855 40.5628894303 -0.0003885402 0.2500000000 0.9060261854 7.0491174554 1.7985618855 41.1464882123 0.4987406142 0.2500000000 0.9192671536 10.8144066752 1.7985618855 43.4556114499 0.7631859479 0.2500000000 0.9709533887 3.2980822916 1.7985618855 43.4674243766 0.2357562200 0.2500000000 0.9710000844 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4409 0.0000 0.0002 14.2508 -0.0000 -0.0635 0.0000 0.8734 0.0000 -0.0000 7.1942 0.0000 0.0006 -0.0000 0.1403 -0.0184 -0.0000 44.7701 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.25086 a2= 7.19425 a3= 44.77014 a.u. a = 90.00000 b = 90.15536 g = 90.00000 deg. axis angle 19.56799 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4409 0.0000 0.0002 14.2508 -0.0000 -0.0635 0.0000 0.8734 0.0000 -0.0000 7.1942 0.0000 0.0006 -0.0000 0.1403 -0.0184 -0.0000 44.7701 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.300799376 5.395685656 12.046967535 0.000000000 2 8.416892091 5.395685656 10.632397751 0.000000000 3 3.812609519 1.798561885 9.307415593 0.000000000 4 10.478585110 1.798561885 9.132535957 0.000000000 5 0.062716130 1.798561885 6.858694576 0.000000000 6 6.992732042 1.798561885 6.184109642 0.000000000 7 -0.000428906 5.395685656 4.207209848 0.000000000 8 7.138246495 5.395685656 3.605177605 0.000000000 9 3.372957275 5.395685656 1.296054367 0.000000000 10 10.889281659 5.395685656 1.284241440 0.000000000 11 9.886564574 1.798561885 32.704698282 0.000000000 12 5.770471859 1.798561885 34.119268065 0.000000000 13 10.374754431 5.395685656 35.444250224 0.000000000 14 3.708778840 5.395685656 35.619129860 0.000000000 15 -0.126201196 5.395685656 37.911404703 0.000000000 16 7.194631909 5.395685656 38.567556174 0.000000000 17 -0.063056160 1.798561885 40.562889430 0.000000000 18 7.049117455 1.798561885 41.146488212 0.000000000 19 10.814406675 1.798561885 43.455611450 0.000000000 20 3.298082292 1.798561885 43.467424377 0.000000000 === Symmetrized internal coordinates === 1 0.302991785 0.750000000 0.269209873 2 0.591682962 0.750000000 0.237732431 3 0.268462228 0.250000000 0.208004102 4 0.736205576 0.250000000 0.204290518 5 0.005083350 0.250000000 0.153200203 6 0.491305051 0.250000000 0.138332642 7 0.000388540 0.750000000 0.093973815 8 0.501259386 0.750000000 0.080732846 9 0.236814052 0.750000000 0.029046611 10 0.764243780 0.750000000 0.028999916 11 0.697008215 0.250000000 0.730790127 12 0.408317038 0.250000000 0.762267569 13 0.731537772 0.750000000 0.791995898 14 0.263794424 0.750000000 0.795709482 15 -0.005083350 0.750000000 0.846799797 16 0.508694949 0.750000000 0.861667358 17 -0.000388540 0.250000000 0.906026185 18 0.498740614 0.250000000 0.919267154 19 0.763185948 0.250000000 0.970953389 20 0.235756220 0.250000000 0.971000084 === Lattice parameters === a ,b ,c = 14.25086094 7.19424754 44.77014429 Bohr alpha,beta,gamma = 90.00000000 90.15535873 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 3.5971 0.0000 1.0000 0.0000 0.5000 -0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 3.5971 -0.0000 -1.0000 -0.0000 0.5000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 58 KNXP,KNYP,KNZP = 19 10 58 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 58 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 4975 39671 39671 !pwBS kgp_reduced = 39671 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 39671 !kgp = 39671 !kgp_reduced = 39671 !|| ista_kngp, iend_kngp = 1, 1984, mp_kngp = 1984, kngp = 39671 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 771 n_rGpv = 19 10 58 mmdim = 38 20 116 !pwBS: g_list size = 38 20 116 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 152508736 201839680 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 239130880 239131072 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1101 -0.3275 0.0700 -0.2500 -0.3750 0.5000 0.5000 2 -0.1101 -0.1092 0.0700 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 4985 4985 6163 !# JJT(=sum(iba)) = 9919 MEAN GRV = 3.99958549 !# pwbs kg_gamma = 0 ! iba( 1) = 4934, nbase( 4934, 1) = 6163 ! iba( 2) = 4985, nbase( 4985, 2) = 5633 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 1984, mp_kgpm = 1984, kgpm = 39671 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4934 <> !|| ik = 2 iba( 2) = 4985 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002080158373 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2080158373D-02 alf = 2.166667 aamin = 13.000000 ! kg = 39671 newldg = 13177 Ewald sum = 0.184758424130D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 17 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.83800 1 1 2 8 m_XC_cal_potential 0.08700 4 2 3 15 m_ES_Vnonlocal_W 0.03800 8 3 4 13 m_ES_WF_in_Rspace(1) 0.03300 42 4 5 11 betar_dot_Psi 0.03300 12 5 6 2 m_PP_vanderbilt_type 0.01700 2 6 7 26 m_Force_term_drv_of_flmt 0.01500 1 7 8 4 m_PP_local_part 0.01400 1 8 9 16 evolve_WFs_in_subspace 0.01300 2 9 10 12 energy_eigen_values 0.01100 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00500 4 12 13 6 m_IS_structure_factor 0.00100 1 13 14 23 m_CD_hardpart 0.00100 1 14 15 1 m_IS_symm_check_of_pos 0.00100 1 15 16 28 m_Force_term_Elocal_and_Epc 0.00100 1 16 17 30 m_CD_wd_chgq 0.00100 1 17 <> ---- iteration(total, unitcell, ionic, elelctronic) = 10438 279 1 1 ---- TOTAL ENERGY FOR 10438 -TH ITER= -48.373048433873 edel = 0.302322D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.945989933031 HA= 196.880189249742 XC= -21.962402937018 LO= -477.473907917579 NL= 17.478659107905 EW= 184.758424130046 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 735, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines (10438) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06800 25.19 6 1 2 17 decide_correction_vector 0.06000 22.22 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04100 15.19 54 3 4 20 prepare_Hloc_phi 0.04000 14.81 6 4 5 15 m_ES_Vnonlocal_W 0.03400 12.59 8 5 6 11 betar_dot_Psi 0.02300 8.52 10 6 7 8 m_XC_cal_potential 0.02300 8.52 2 7 8 16 evolve_WFs_in_subspace 0.01600 5.93 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01500 5.56 6 9 10 22 m_CD_softpart 0.00800 2.96 1 10 Total cputime of ( 10438 )-th iteration 0.27000 / 2264.054 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10439 279 1 2 ---- TOTAL ENERGY FOR 10439 -TH ITER= -76.030926867933 edel = -0.276579D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.815539411882 HA= 278.021145516576 XC= -24.253467038619 LO= -568.153165507633 NL= 20.780596619816 EW= 184.758424130046 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 136, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines (10439) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.57 6 1 2 17 decide_correction_vector 0.05600 21.79 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.34 54 3 4 20 prepare_Hloc_phi 0.04000 15.56 6 4 5 15 m_ES_Vnonlocal_W 0.03600 14.01 8 5 6 8 m_XC_cal_potential 0.02400 9.34 2 6 7 11 betar_dot_Psi 0.02100 8.17 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.84 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.67 6 9 10 22 m_CD_softpart 0.00800 3.11 1 10 Total cputime of ( 10439 )-th iteration 0.25700 / 2264.311 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10440 279 1 3 ---- TOTAL ENERGY FOR 10440 -TH ITER= -77.781499604362 edel = -0.175057D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.668105953677 HA= 276.707561530335 XC= -24.379737402207 LO= -566.192496593935 NL= 19.656642777723 EW= 184.758424130046 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10441 279 1 4 ---- TOTAL ENERGY FOR 10441 -TH ITER= -78.178502414549 edel = -0.397003D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.205513991938 HA= 274.937598132509 XC= -24.274867805534 LO= -563.711989700224 NL= 18.906818836716 EW= 184.758424130046 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10442 279 1 5 ---- TOTAL ENERGY FOR 10442 -TH ITER= -78.414427450365 edel = -0.235925D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.331195894977 HA= 271.378222810150 XC= -23.961085987199 LO= -558.564224462247 NL= 17.643040163910 EW= 184.758424130046 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10443 279 1 6 ---- TOTAL ENERGY FOR 10443 -TH ITER= -78.454375607230 edel = -0.399482D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.351432872771 HA= 270.474229493617 XC= -23.966158832446 LO= -557.695211920734 NL= 17.622908649517 EW= 184.758424130046 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10444 279 1 7 ---- TOTAL ENERGY FOR 10444 -TH ITER= -78.531239587359 edel = -0.768640D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.302818922578 HA= 267.642356536245 XC= -23.950239763354 LO= -554.773055434585 NL= 17.488456021712 EW= 184.758424130046 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10445 279 1 8 ---- TOTAL ENERGY FOR 10445 -TH ITER= -78.544998215956 edel = -0.137586D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.265116524513 HA= 266.999536825270 XC= -23.936030182662 LO= -554.085721963124 NL= 17.453676450002 EW= 184.758424130046 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10446 279 1 9 ---- TOTAL ENERGY FOR 10446 -TH ITER= -78.574688917376 edel = -0.296907D-01 : SOLVER = SUBMAT + RMM3 KI= 30.176959391007 HA= 265.142509219374 XC= -23.900938654690 LO= -552.171971483257 NL= 17.420328480144 EW= 184.758424130046 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 807, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines (10446) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03500 22.15 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02700 17.09 36 2 3 8 m_XC_cal_potential 0.02400 15.19 2 3 4 11 betar_dot_Psi 0.02300 14.56 10 4 5 16 evolve_WFs_in_subspace 0.01400 8.86 2 5 6 10 modified_gram_schmidt 0.01300 8.23 2 6 7 22 m_CD_softpart 0.00700 4.43 1 7 8 12 energy_eigen_values 0.00500 3.16 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 10446 )-th iteration 0.15800 / 2266.012 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10447 279 1 10 ---- TOTAL ENERGY FOR 10447 -TH ITER= -78.586752211763 edel = -0.120633D-01 : SOLVER = SUBMAT + RMM3 KI= 30.143984766631 HA= 264.039972792813 XC= -23.888927877747 LO= -551.049078953671 NL= 17.408872930165 EW= 184.758424130046 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 768, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10448 279 1 11 ---- TOTAL ENERGY FOR 10448 -TH ITER= -78.595346824314 edel = -0.859461D-02 : SOLVER = SUBMAT + RMM3 KI= 30.124827334706 HA= 263.256065533804 XC= -23.882731666003 LO= -550.246036692291 NL= 17.394104535424 EW= 184.758424130046 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3684, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10449 279 1 12 ---- TOTAL ENERGY FOR 10449 -TH ITER= -78.600822841622 edel = -0.547602D-02 : SOLVER = SUBMAT + RMM3 KI= 30.105277423608 HA= 261.772424057681 XC= -23.875238991635 LO= -548.754901023491 NL= 17.393191562170 EW= 184.758424130046 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4011, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10450 279 1 13 ---- TOTAL ENERGY FOR 10450 -TH ITER= -78.604244199496 edel = -0.342136D-02 : SOLVER = SUBMAT + RMM3 KI= 30.077138581502 HA= 260.947032160193 XC= -23.861575768298 LO= -547.913576399390 NL= 17.388313096452 EW= 184.758424130046 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3653, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10451 279 1 14 ---- TOTAL ENERGY FOR 10451 -TH ITER= -78.604629917786 edel = -0.385718D-03 : SOLVER = SUBMAT + RMM3 KI= 30.055857306376 HA= 260.673613459350 XC= -23.852442031934 LO= -547.616828759143 NL= 17.376745977521 EW= 184.758424130046 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1285, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10452 279 1 15 ---- TOTAL ENERGY FOR 10452 -TH ITER= -78.605034564935 edel = -0.404647D-03 : SOLVER = SUBMAT + RMM3 KI= 30.057564752730 HA= 261.077077651718 XC= -23.855009434783 LO= -548.018695946987 NL= 17.375604282343 EW= 184.758424130046 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 645, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10453 279 1 16 ---- TOTAL ENERGY FOR 10453 -TH ITER= -78.605064356833 edel = -0.297919D-04 : SOLVER = SUBMAT + RMM3 KI= 30.051961631511 HA= 261.054657643650 XC= -23.853013291490 LO= -547.990195033051 NL= 17.373100562502 EW= 184.758424130046 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10454 279 1 17 ---- TOTAL ENERGY FOR 10454 -TH ITER= -78.605112952493 edel = -0.485957D-04 : SOLVER = SUBMAT + RMM3 KI= 30.050079451613 HA= 261.015752656294 XC= -23.852250732542 LO= -547.950765903401 NL= 17.373647445497 EW= 184.758424130046 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10455 279 1 18 ---- TOTAL ENERGY FOR 10455 -TH ITER= -78.605166726523 edel = -0.537740D-04 : SOLVER = SUBMAT + RMM3 KI= 30.044987238355 HA= 260.882531431354 XC= -23.850263047911 LO= -547.811390263850 NL= 17.370543785483 EW= 184.758424130046 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10456 279 1 19 ---- TOTAL ENERGY FOR 10456 -TH ITER= -78.605175346104 edel = -0.861958D-05 : SOLVER = SUBMAT + RMM3 KI= 30.045706778916 HA= 260.876988428409 XC= -23.850569148288 LO= -547.807052484368 NL= 17.371326949182 EW= 184.758424130046 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10457 279 1 20 ---- TOTAL ENERGY FOR 10457 -TH ITER= -78.605180044025 edel = -0.469792D-05 : SOLVER = SUBMAT + RMM3 KI= 30.045369734624 HA= 260.839098842262 XC= -23.850375169493 LO= -547.768933338670 NL= 17.371235757207 EW= 184.758424130046 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10458 279 1 21 ---- TOTAL ENERGY FOR 10458 -TH ITER= -78.605180570192 edel = -0.526167D-06 : SOLVER = SUBMAT + RMM3 KI= 30.045191794607 HA= 260.823618566436 XC= -23.850307621381 LO= -547.753307794607 NL= 17.371200354707 EW= 184.758424130046 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10459 279 1 22 ---- TOTAL ENERGY FOR 10459 -TH ITER= -78.605181515355 edel = -0.945163D-06 : SOLVER = SUBMAT + RMM3 KI= 30.045230388063 HA= 260.830683211805 XC= -23.850314169070 LO= -547.760578724133 NL= 17.371373647934 EW= 184.758424130046 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10460 279 1 23 ---- TOTAL ENERGY FOR 10460 -TH ITER= -78.605181630533 edel = -0.115178D-06 : SOLVER = SUBMAT + RMM3 KI= 30.045143542597 HA= 260.826601927946 XC= -23.850273270044 LO= -547.756400144101 NL= 17.371322183024 EW= 184.758424130046 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10461 279 1 24 ---- TOTAL ENERGY FOR 10461 -TH ITER= -78.605182024356 edel = -0.393823D-06 : SOLVER = SUBMAT + RMM3 KI= 30.045296285610 HA= 260.837044036742 XC= -23.850335572153 LO= -547.766970115532 NL= 17.371359210931 EW= 184.758424130046 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10462 279 1 25 ---- TOTAL ENERGY FOR 10462 -TH ITER= -78.605182112938 edel = -0.885824D-07 : SOLVER = SUBMAT + RMM3 KI= 30.045270020623 HA= 260.840876816127 XC= -23.850324165985 LO= -547.770763775103 NL= 17.371334861353 EW= 184.758424130046 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10463 279 1 26 ---- TOTAL ENERGY FOR 10463 -TH ITER= -78.605182151918 edel = -0.389798D-07 : SOLVER = SUBMAT + RMM3 KI= 30.045215257002 HA= 260.839936519042 XC= -23.850302559789 LO= -547.769775415469 NL= 17.371319917250 EW= 184.758424130046 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10464 279 1 27 ---- TOTAL ENERGY FOR 10464 -TH ITER= -78.605182167014 edel = -0.150957D-07 : SOLVER = SUBMAT + RMM3 KI= 30.045219473118 HA= 260.839623172915 XC= -23.850303585584 LO= -547.769475191165 NL= 17.371329833656 EW= 184.758424130046 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10465 279 1 28 ---- TOTAL ENERGY FOR 10465 -TH ITER= -78.605182176405 edel = -0.939121D-08 : SOLVER = SUBMAT + RMM3 KI= 30.045210815150 HA= 260.838412967544 XC= -23.850299943758 LO= -547.768267360179 NL= 17.371337214792 EW= 184.758424130046 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines (10465) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03200 18.93 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02800 16.57 36 2 3 8 m_XC_cal_potential 0.02300 13.61 2 3 4 16 evolve_WFs_in_subspace 0.02300 13.61 2 4 5 11 betar_dot_Psi 0.02200 13.02 10 5 6 10 modified_gram_schmidt 0.01400 8.28 2 6 7 22 m_CD_softpart 0.00700 4.14 1 7 8 12 energy_eigen_values 0.00600 3.55 2 8 9 23 m_CD_hardpart 0.00100 0.59 1 9 10 25 m_CD_mix_pulay 0.00100 0.59 1 10 Total cputime of ( 10465 )-th iteration 0.16900 / 2269.052 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10466 279 1 29 ---- TOTAL ENERGY FOR 10466 -TH ITER= -78.605182179945 edel = -0.354015D-08 : SOLVER = SUBMAT + RMM3 KI= 30.045196030645 HA= 260.837655925224 XC= -23.850294022596 LO= -547.767494955303 NL= 17.371330712040 EW= 184.758424130046 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines (10466) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03200 20.00 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02900 18.13 36 2 3 8 m_XC_cal_potential 0.02300 14.37 2 3 4 11 betar_dot_Psi 0.02300 14.37 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.38 2 5 6 10 modified_gram_schmidt 0.01400 8.75 2 6 7 22 m_CD_softpart 0.00700 4.38 1 7 8 12 energy_eigen_values 0.00600 3.75 2 8 9 25 m_CD_mix_pulay 0.00200 1.25 1 9 Total cputime of ( 10466 )-th iteration 0.16000 / 2269.212 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10467 279 1 30 ---- TOTAL ENERGY FOR 10467 -TH ITER= -78.605182202068 edel = -0.221226D-07 : SOLVER = SUBMAT + RMM3 KI= 30.045201324433 HA= 260.838021685274 XC= -23.850296295912 LO= -547.767861023164 NL= 17.371327977255 EW= 184.758424130046 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10468 279 1 31 ---- TOTAL ENERGY FOR 10468 -TH ITER= -78.605182203216 edel = -0.114824D-08 : SOLVER = SUBMAT + RMM3 KI= 30.045199004979 HA= 260.837828932818 XC= -23.850295313609 LO= -547.767668502381 NL= 17.371329544931 EW= 184.758424130046 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1148D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.991069774868D-03 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 10468 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.300799 5.395686 12.046968 -0.000200 0.000000 0.000971 0.000991 !forc 2 11 9.886565 1.798562 32.704698 0.000200 0.000000 -0.000971 0.000991 !forc 3 2 8.416892 5.395686 10.632398 0.000036 0.000000 0.000826 0.000826 !forc 4 12 5.770472 1.798562 34.119268 -0.000036 0.000000 -0.000826 0.000826 !forc 5 3 3.812610 1.798562 9.307416 -0.000012 0.000000 0.000737 0.000737 !forc 6 13 10.374754 5.395686 35.444250 0.000012 0.000000 -0.000737 0.000737 !forc 7 4 10.478585 1.798562 9.132536 0.000054 0.000000 0.000684 0.000686 !forc 8 14 3.708779 5.395686 35.619130 -0.000054 0.000000 -0.000684 0.000686 !forc 9 5 0.062716 1.798562 6.858695 -0.000009 0.000000 0.000426 0.000426 !forc 10 15 -0.126201 5.395686 37.911405 0.000009 0.000000 -0.000426 0.000426 STRESS TENSOR KI 0.0043339959 0.0000000000 0.0000092656 0.0000000000 0.0043522197 0.0000000000 0.0000092656 0.0000000000 0.0044053535 STRESS TENSOR G1 -0.0004301431 -0.0000000000 -0.0000046088 -0.0000000000 -0.0004284537 -0.0000000000 -0.0000046088 -0.0000000000 -0.0004403400 STRESS TENSOR G2 0.0003048318 0.0000000000 0.0000030553 0.0000000000 0.0003047596 0.0000000000 0.0000030553 0.0000000000 0.0003109671 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014665989 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014665989 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014665989 STRESS TENSOR XC -0.0015919102 -0.0000000000 -0.0000015535 -0.0000000000 -0.0015902929 -0.0000000000 -0.0000015535 -0.0000000000 -0.0015959718 STRESS TENSOR LO -0.1147994272 -0.0000000000 0.0010113238 -0.0000000000 -0.1167831845 -0.0000000000 0.0010113238 -0.0000000000 0.1102927601 STRESS TENSOR HA 0.0552763940 0.0000000000 -0.0003199835 0.0000000000 0.0561055801 0.0000000000 -0.0003199835 0.0000000000 -0.0545546688 STRESS TENSOR NL 0.0053080081 0.0000000000 -0.0000537690 0.0000000000 0.0053115163 0.0000000000 -0.0000537690 0.0000000000 0.0052768888 STRESS TENSOR EW 0.0514724999 0.0000000000 -0.0006455913 0.0000000000 0.0526068158 0.0000000000 -0.0006455913 0.0000000000 -0.0638269997 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000004395 0.0000000000 -0.0000003079 0.0000000000 0.0000026545 -0.0000000000 -0.0000003079 -0.0000000000 -0.0000026379 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000004395 0.0000000000 -0.0000003079 0.0000000000 0.0000026545 -0.0000000000 -0.0000003079 -0.0000000000 -0.0000026379 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.30079938 5.39568566 12.04696753 0.3029918 0.7500000 0.2692099 !ion 2 8.41689209 5.39568566 10.63239775 0.5916830 0.7500000 0.2377324 !ion 3 3.81260952 1.79856189 9.30741559 0.2684622 0.2500000 0.2080041 !ion 4 10.47858511 1.79856189 9.13253596 0.7362056 0.2500000 0.2042905 !ion 5 0.06271613 1.79856189 6.85869458 0.0050834 0.2500000 0.1532002 !ion 6 6.99273204 1.79856189 6.18410964 0.4913051 0.2500000 0.1383326 !ion 7 -0.00042891 5.39568566 4.20720985 0.0003885 0.7500000 0.0939738 !ion 8 7.13824649 5.39568566 3.60517760 0.5012594 0.7500000 0.0807328 !ion 9 3.37295728 5.39568566 1.29605437 0.2368141 0.7500000 0.0290466 !ion 10 10.88928166 5.39568566 1.28424144 0.7642438 0.7500000 0.0289999 !ion 11 9.88656457 1.79856189 32.70469828 0.6970082 0.2500000 0.7307901 !ion 12 5.77047186 1.79856189 34.11926807 0.4083170 0.2500000 0.7622676 !ion 13 10.37475443 5.39568566 35.44425022 0.7315378 0.7500000 0.7919959 !ion 14 3.70877884 5.39568566 35.61912986 0.2637944 0.7500000 0.7957095 !ion 15 -0.12620120 5.39568566 37.91140470 -0.0050834 0.7500000 0.8467998 !ion 16 7.19463191 5.39568566 38.56755617 0.5086949 0.7500000 0.8616674 !ion 17 -0.06305616 1.79856189 40.56288943 -0.0003885 0.2500000 0.9060262 !ion 18 7.04911746 1.79856189 41.14648821 0.4987406 0.2500000 0.9192672 !ion 19 10.81440668 1.79856189 43.45561145 0.7631859 0.2500000 0.9709534 !ion 20 3.29808229 1.79856189 43.46742438 0.2357562 0.2500000 0.9710001 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.06563877 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.012063 0.022906 0.029910 0.077234 0.088574 0.105002 ik = 2 0.035924 0.048822 0.055470 0.105051 0.106425 0.136725 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.03400 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 36 3 4 11 betar_dot_Psi 0.02500 10 4 5 26 m_Force_term_drv_of_flmt 0.01500 1 5 6 16 evolve_WFs_in_subspace 0.01400 2 6 7 10 modified_gram_schmidt 0.01300 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00500 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 28 m_Force_term_Elocal_and_Epc 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.302992 0.750000 0.269210 4.3008 5.3957 12.0470 1 1 1 !** 2 0.591683 0.750000 0.237732 8.4169 5.3957 10.6324 1 1 1 !** 3 0.268462 0.250000 0.208004 3.8126 1.7986 9.3074 1 1 1 !** 4 0.736206 0.250000 0.204291 10.4786 1.7986 9.1325 1 1 1 !** 5 0.005083 0.250000 0.153200 0.0627 1.7986 6.8587 1 1 1 !** 6 0.491305 0.250000 0.138333 6.9927 1.7986 6.1841 1 1 1 !** 7 0.000389 0.750000 0.093974 -0.0004 5.3957 4.2072 1 1 1 !** 8 0.501259 0.750000 0.080733 7.1382 5.3957 3.6052 1 1 1 !** 9 0.236814 0.750000 0.029047 3.3730 5.3957 1.2961 1 1 1 !** 10 0.764244 0.750000 0.029000 10.8893 5.3957 1.2842 1 1 1 !** 11 0.697008 0.250000 0.730790 9.8866 1.7986 32.7047 1 1 1 !** 12 0.408317 0.250000 0.762268 5.7705 1.7986 34.1193 1 1 1 !** 13 0.731538 0.750000 0.791996 10.3748 5.3957 35.4443 1 1 1 !** 14 0.263794 0.750000 0.795709 3.7088 5.3957 35.6191 1 1 1 !** 15 -0.005083 0.750000 0.846800 -0.1262 5.3957 37.9114 1 1 1 !** 16 0.508695 0.750000 0.861667 7.1946 5.3957 38.5676 1 1 1 !** 17 -0.000389 0.250000 0.906026 -0.0631 1.7986 40.5629 1 1 1 !** 18 0.498741 0.250000 0.919267 7.0491 1.7986 41.1465 1 1 1 !** 19 0.763186 0.250000 0.970953 10.8144 1.7986 43.4556 1 1 1 !** 20 0.235756 0.250000 0.971000 3.2981 1.7986 43.4674 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2508490160 -0.0000000000 -0.0184334614 b_vector -0.0000000000 7.1942475420 -0.0000000000 c_vector -0.0634850656 0.0000000000 44.7700992782 -- stress tensor obtained from iteration_unit_cell 279 -- -0.0000004395 0.0000000000 -0.0000003079 0.0000000000 0.0000026545 -0.0000000000 -0.0000003079 -0.0000000000 -0.0000026379 -- current cps and pos -- 4.3007993763 5.3956856565 12.0469675347 0.3029917851 0.7500000000 0.2692098726 8.4168920914 5.3956856565 10.6323977515 0.5916829615 0.7500000000 0.2377324305 3.8126095190 1.7985618855 9.3074155928 0.2684622277 0.2500000000 0.2080041016 10.4785851100 1.7985618855 9.1325359572 0.7362055759 0.2500000000 0.2042905180 0.0627161301 1.7985618855 6.8586945757 0.0050833501 0.2500000000 0.1532002026 6.9927320416 1.7985618855 6.1841096425 0.4913050507 0.2500000000 0.1383326415 -0.0004289056 5.3956856565 4.2072098479 0.0003885402 0.7500000000 0.0939738146 7.1382464949 5.3956856565 3.6051776045 0.5012593858 0.7500000000 0.0807328464 3.3729572751 5.3956856565 1.2960543669 0.2368140521 0.7500000000 0.0290466113 10.8892816588 5.3956856565 1.2842414402 0.7642437800 0.7500000000 0.0289999156 9.8865645740 1.7985618855 32.7046982820 0.6970082149 0.2500000000 0.7307901274 5.7704718590 1.7985618855 34.1192680653 0.4083170385 0.2500000000 0.7622675695 10.3747544313 5.3956856565 35.4442502240 0.7315377723 0.7500000000 0.7919958984 3.7087788403 5.3956856565 35.6191298596 0.2637944241 0.7500000000 0.7957094820 -0.1262011957 5.3956856565 37.9114047025 -0.0050833501 0.7500000000 0.8467997974 7.1946319088 5.3956856565 38.5675561743 0.5086949493 0.7500000000 0.8616673585 -0.0630561600 1.7985618855 40.5628894303 -0.0003885402 0.2500000000 0.9060261854 7.0491174554 1.7985618855 41.1464882123 0.4987406142 0.2500000000 0.9192671536 10.8144066752 1.7985618855 43.4556114499 0.7631859479 0.2500000000 0.9709533887 3.2980822916 1.7985618855 43.4674243766 0.2357562200 0.2500000000 0.9710000844 -- max. stress : 0.0000026545 -- -- force acting on the unit cell -- a_vector -0.0000062578 -0.0000000000 -0.0000043386 b_vector 0.0000000000 0.0000190972 0.0000000000 c_vector -0.0000137548 0.0000000000 -0.0001180801 !** WARNING dx dot dg is negative for history 2 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0027809888 0.0000000000 -0.0001154337 b_vector 0.0000000000 0.0001140441 0.0000000000 c_vector -0.0003649173 -0.0000000000 -0.0113244108 max: 0.0113244108 -- new lattice -- a_vector 14.2480680272 -0.0000000000 -0.0185488951 b_vector -0.0000000000 7.1943615861 -0.0000000000 c_vector -0.0638499829 0.0000000000 44.7587748674 -- new cps and pos -- 4.2998585202 5.3957711895 12.0438839161 0.3029917851 0.7500000000 0.2692098726 8.4151598750 5.3957711895 10.6296372717 0.5916829615 0.7500000000 0.2377324305 3.8117870243 1.7985903965 9.3050290794 0.2684622277 0.2500000000 0.2080041016 10.4764631815 1.7985903965 9.1301375046 0.7362055759 0.2500000000 0.2042905180 0.0626460879 1.7985903965 6.8569590868 0.0050833501 0.2500000000 0.1532002026 6.9913152478 1.7985903965 6.1824863937 0.4913050507 0.2500000000 0.1383326415 -0.0004642788 5.3957711895 4.2061456050 0.0003885402 0.7500000000 0.0939738146 7.1368230374 5.3957711895 3.6042054904 0.5012593858 0.7500000000 0.0807328464 3.3722880983 5.3957711895 1.2956980948 0.2368140521 0.7500000000 0.0290466113 10.8871457228 5.3957711895 1.2838248138 0.7642437800 0.7500000000 0.0289999156 9.8843595241 1.7985903965 32.6963420562 0.6970082149 0.2500000000 0.7307901274 5.7690581693 1.7985903965 34.1105887007 0.4083170385 0.2500000000 0.7622675695 10.3724310200 5.3957711895 35.4351968930 0.7315377723 0.7500000000 0.7919958984 3.7077548628 5.3957711895 35.6100884678 0.2637944241 0.7500000000 0.7957094820 -0.1264960708 5.3957711895 37.9018157806 -0.0050833501 0.7500000000 0.8467997974 7.1929027965 5.3957711895 38.5577395786 0.5086949493 0.7500000000 0.8616673585 -0.0633857041 1.7985903965 40.5526292624 -0.0003885402 0.2500000000 0.9060261854 7.0473950069 1.7985903965 41.1360204819 0.4987406142 0.2500000000 0.9192671536 10.8119299460 1.7985903965 43.4445278775 0.7631859479 0.2500000000 0.9709533887 3.2970723215 1.7985903965 43.4564011586 0.2357562200 0.2500000000 0.9710000844 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4410 0.0000 0.0002 14.2481 -0.0000 -0.0638 0.0000 0.8733 0.0000 -0.0000 7.1944 0.0000 0.0006 -0.0000 0.1404 -0.0185 -0.0000 44.7588 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.24808 a2= 7.19436 a3= 44.75882 a.u. a = 90.00000 b = 90.15633 g = 90.00000 deg. axis angle 19.56948 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4410 0.0000 0.0002 14.2481 -0.0000 -0.0638 0.0000 0.8733 0.0000 -0.0000 7.1944 0.0000 0.0006 -0.0000 0.1404 -0.0185 -0.0000 44.7588 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.299858520 5.395771190 12.043883916 0.000000000 2 8.415159875 5.395771190 10.629637272 0.000000000 3 3.811787024 1.798590397 9.305029079 0.000000000 4 10.476463181 1.798590397 9.130137505 0.000000000 5 0.062646088 1.798590397 6.856959087 0.000000000 6 6.991315248 1.798590397 6.182486394 0.000000000 7 -0.000464279 5.395771190 4.206145605 0.000000000 8 7.136823037 5.395771190 3.604205490 0.000000000 9 3.372288098 5.395771190 1.295698095 0.000000000 10 10.887145723 5.395771190 1.283824814 0.000000000 11 9.884359524 1.798590397 32.696342056 0.000000000 12 5.769058169 1.798590397 34.110588701 0.000000000 13 10.372431020 5.395771190 35.435196893 0.000000000 14 3.707754863 5.395771190 35.610088468 0.000000000 15 -0.126496071 5.395771190 37.901815781 0.000000000 16 7.192902797 5.395771190 38.557739579 0.000000000 17 -0.063385704 1.798590397 40.552629262 0.000000000 18 7.047395007 1.798590397 41.136020482 0.000000000 19 10.811929946 1.798590397 43.444527878 0.000000000 20 3.297072321 1.798590397 43.456401159 0.000000000 === Symmetrized internal coordinates === 1 0.302991785 0.750000000 0.269209873 2 0.591682962 0.750000000 0.237732431 3 0.268462228 0.250000000 0.208004102 4 0.736205576 0.250000000 0.204290518 5 0.005083350 0.250000000 0.153200203 6 0.491305051 0.250000000 0.138332642 7 0.000388540 0.750000000 0.093973815 8 0.501259386 0.750000000 0.080732846 9 0.236814052 0.750000000 0.029046611 10 0.764243780 0.750000000 0.028999916 11 0.697008215 0.250000000 0.730790127 12 0.408317038 0.250000000 0.762267569 13 0.731537772 0.750000000 0.791995898 14 0.263794424 0.750000000 0.795709482 15 -0.005083350 0.750000000 0.846799797 16 0.508694949 0.750000000 0.861667358 17 -0.000388540 0.250000000 0.906026185 18 0.498740614 0.250000000 0.919267154 19 0.763185948 0.250000000 0.970953389 20 0.235756220 0.250000000 0.971000084 === Lattice parameters === a ,b ,c = 14.24808010 7.19436159 44.75882041 Bohr alpha,beta,gamma = 90.00000000 90.15632507 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 3.5972 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 3.5972 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 57 KNXP,KNYP,KNZP = 19 10 57 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 57 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 4971 39641 39641 !pwBS kgp_reduced = 39641 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 39641 !kgp = 39641 !kgp_reduced = 39641 !|| ista_kngp, iend_kngp = 1, 1983, mp_kngp = 1983, kngp = 39641 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 770 n_rGpv = 19 10 57 mmdim = 38 20 114 !pwBS: g_list size = 38 20 114 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 239087680 154192960 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 154148608 228711360 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3275 0.0700 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1092 0.0700 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 4983 4983 6163 !# JJT(=sum(iba)) = 9916 MEAN GRV = 3.99936359 !# pwbs kg_gamma = 0 ! iba( 1) = 4933, nbase( 4933, 1) = 6163 ! iba( 2) = 4983, nbase( 4983, 2) = 5629 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 1983, mp_kgpm = 1983, kgpm = 39641 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4933 <> !|| ik = 2 iba( 2) = 4983 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002081057848 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2081057848D-02 alf = 2.166667 aamin = 13.000000 ! kg = 39641 newldg = 13177 Ewald sum = 0.184726541144D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 14 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.86500 1 1 2 8 m_XC_cal_potential 0.08900 4 2 3 15 m_ES_Vnonlocal_W 0.03400 8 3 4 13 m_ES_WF_in_Rspace(1) 0.03300 42 4 5 11 betar_dot_Psi 0.02900 12 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 10 modified_gram_schmidt 0.01600 4 7 8 26 m_Force_term_drv_of_flmt 0.01500 1 8 9 16 evolve_WFs_in_subspace 0.01400 2 9 10 4 m_PP_local_part 0.01300 1 10 11 12 energy_eigen_values 0.01000 4 11 12 22 m_CD_softpart 0.00700 1 12 13 25 m_CD_mix_pulay 0.00100 1 13 14 28 m_Force_term_Elocal_and_Epc 0.00100 1 14 <> ---- iteration(total, unitcell, ionic, elelctronic) = 10469 280 1 1 ---- TOTAL ENERGY FOR 10469 -TH ITER= -48.778974681484 edel = 0.298262D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.590066384754 HA= 198.318034346280 XC= -21.940490125036 LO= -478.966782131132 NL= 17.493655699708 EW= 184.726541143942 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 901, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines (10469) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06000 23.44 6 1 2 17 decide_correction_vector 0.05600 21.88 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.41 54 3 4 20 prepare_Hloc_phi 0.03900 15.23 6 4 5 15 m_ES_Vnonlocal_W 0.03500 13.67 8 5 6 8 m_XC_cal_potential 0.02300 8.98 2 6 7 11 betar_dot_Psi 0.02200 8.59 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.86 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.69 6 9 10 22 m_CD_softpart 0.00700 2.73 1 10 Total cputime of ( 10469 )-th iteration 0.25600 / 2270.851 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10470 280 1 2 ---- TOTAL ENERGY FOR 10470 -TH ITER= -76.230582256677 edel = -0.274516D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.656549405024 HA= 276.370818202827 XC= -24.247118630530 LO= -566.628143034922 NL= 20.890770656982 EW= 184.726541143942 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 74, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10471 280 1 3 ---- TOTAL ENERGY FOR 10471 -TH ITER= -77.743152032375 edel = -0.151257D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.655081736397 HA= 277.688537727301 XC= -24.374636443505 LO= -567.078208527030 NL= 19.639532330519 EW= 184.726541143942 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10472 280 1 4 ---- TOTAL ENERGY FOR 10472 -TH ITER= -78.158548466010 edel = -0.415396D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.221626499708 HA= 275.404067707250 XC= -24.276999826510 LO= -564.127609454520 NL= 18.893825464120 EW= 184.726541143942 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10473 280 1 5 ---- TOTAL ENERGY FOR 10473 -TH ITER= -78.434492776792 edel = -0.275944D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.308472684174 HA= 270.690290325201 XC= -23.953245649410 LO= -557.810165728128 NL= 17.603614447430 EW= 184.726541143942 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10474 280 1 6 ---- TOTAL ENERGY FOR 10474 -TH ITER= -78.463802060169 edel = -0.293093D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.353193531940 HA= 270.136475198594 XC= -23.966980032284 LO= -557.330279147362 NL= 17.617247245000 EW= 184.726541143942 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10475 280 1 7 ---- TOTAL ENERGY FOR 10475 -TH ITER= -78.521219412602 edel = -0.574174D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.306637830376 HA= 268.069137378309 XC= -23.950764881974 LO= -555.153543650281 NL= 17.480772767025 EW= 184.726541143942 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10476 280 1 8 ---- TOTAL ENERGY FOR 10476 -TH ITER= -78.535467394991 edel = -0.142480D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.276196316091 HA= 267.443873532838 XC= -23.939522977123 LO= -554.496268193427 NL= 17.453712782688 EW= 184.726541143942 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10477 280 1 9 ---- TOTAL ENERGY FOR 10477 -TH ITER= -78.570464306416 edel = -0.349969D-01 : SOLVER = SUBMAT + RMM3 KI= 30.197962099487 HA= 265.432538157827 XC= -23.909465191472 LO= -552.449973712024 NL= 17.431933195825 EW= 184.726541143942 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1074, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines (10477) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 20.89 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02900 18.35 36 2 3 8 m_XC_cal_potential 0.02300 14.56 2 3 4 11 betar_dot_Psi 0.02300 14.56 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.49 2 5 6 10 modified_gram_schmidt 0.01300 8.23 2 6 7 22 m_CD_softpart 0.00700 4.43 1 7 8 12 energy_eigen_values 0.00600 3.80 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 10477 )-th iteration 0.15800 / 2272.801 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10478 280 1 10 ---- TOTAL ENERGY FOR 10478 -TH ITER= -78.587042549557 edel = -0.165782D-01 : SOLVER = SUBMAT + RMM3 KI= 30.148393561263 HA= 263.930043846813 XC= -23.891365804546 LO= -550.909632041822 NL= 17.408976744793 EW= 184.726541143942 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1520, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10479 280 1 11 ---- TOTAL ENERGY FOR 10479 -TH ITER= -78.597718241209 edel = -0.106757D-01 : SOLVER = SUBMAT + RMM3 KI= 30.125124049779 HA= 262.841717059027 XC= -23.882153227905 LO= -549.804497706135 NL= 17.395550440082 EW= 184.726541143942 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3451, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10480 280 1 12 ---- TOTAL ENERGY FOR 10480 -TH ITER= -78.601395852284 edel = -0.367761D-02 : SOLVER = SUBMAT + RMM3 KI= 30.109300208802 HA= 261.571885812217 XC= -23.875776035805 LO= -548.530450111744 NL= 17.397103130304 EW= 184.726541143942 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3131, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10481 280 1 13 ---- TOTAL ENERGY FOR 10481 -TH ITER= -78.603838717651 edel = -0.244287D-02 : SOLVER = SUBMAT + RMM3 KI= 30.090031058369 HA= 261.426333244598 XC= -23.867124929529 LO= -548.377002547252 NL= 17.397383312220 EW= 184.726541143942 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3351, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10482 280 1 14 ---- TOTAL ENERGY FOR 10482 -TH ITER= -78.604178216348 edel = -0.339499D-03 : SOLVER = SUBMAT + RMM3 KI= 30.071952342472 HA= 261.274353330280 XC= -23.859331943081 LO= -548.203714807658 NL= 17.386021717696 EW= 184.726541143942 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1881, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10483 280 1 15 ---- TOTAL ENERGY FOR 10483 -TH ITER= -78.604886335328 edel = -0.708119D-03 : SOLVER = SUBMAT + RMM3 KI= 30.069726438062 HA= 261.097658234678 XC= -23.859548129768 LO= -548.022364217743 NL= 17.383100195500 EW= 184.726541143942 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1676, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10484 280 1 16 ---- TOTAL ENERGY FOR 10484 -TH ITER= -78.604991702787 edel = -0.105367D-03 : SOLVER = SUBMAT + RMM3 KI= 30.058374592048 HA= 260.933638941117 XC= -23.855343717053 LO= -547.842867259223 NL= 17.374664596382 EW= 184.726541143942 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10485 280 1 17 ---- TOTAL ENERGY FOR 10485 -TH ITER= -78.605085740347 edel = -0.940376D-04 : SOLVER = SUBMAT + RMM3 KI= 30.055800223754 HA= 260.967082640972 XC= -23.854599372014 LO= -547.874433757143 NL= 17.374523380141 EW= 184.726541143942 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines (10485) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03200 18.82 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02800 16.47 36 2 3 8 m_XC_cal_potential 0.02500 14.71 2 3 4 11 betar_dot_Psi 0.02500 14.71 10 4 5 10 modified_gram_schmidt 0.02100 12.35 2 5 6 16 evolve_WFs_in_subspace 0.01600 9.41 2 6 7 22 m_CD_softpart 0.00700 4.12 1 7 8 12 energy_eigen_values 0.00500 2.94 2 8 9 25 m_CD_mix_pulay 0.00100 0.59 1 9 Total cputime of ( 10485 )-th iteration 0.17000 / 2274.082 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10486 280 1 18 ---- TOTAL ENERGY FOR 10486 -TH ITER= -78.605132988579 edel = -0.472482D-04 : SOLVER = SUBMAT + RMM3 KI= 30.049393167672 HA= 260.843348652984 XC= -23.852169677488 LO= -547.743170636999 NL= 17.370924361310 EW= 184.726541143942 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10487 280 1 19 ---- TOTAL ENERGY FOR 10487 -TH ITER= -78.605137980166 edel = -0.499159D-05 : SOLVER = SUBMAT + RMM3 KI= 30.050232032146 HA= 260.840387838514 XC= -23.852454667403 LO= -547.742378298162 NL= 17.372533970796 EW= 184.726541143942 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines (10487) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 20.75 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02900 18.24 36 2 3 8 m_XC_cal_potential 0.02300 14.47 2 3 4 11 betar_dot_Psi 0.02200 13.84 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.43 2 5 6 10 modified_gram_schmidt 0.01300 8.18 2 6 7 22 m_CD_softpart 0.00700 4.40 1 7 8 12 energy_eigen_values 0.00600 3.77 2 8 9 25 m_CD_mix_pulay 0.00200 1.26 1 9 10 24 m_CD_convergence_check 0.00100 0.63 1 10 Total cputime of ( 10487 )-th iteration 0.15900 / 2274.410 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10488 280 1 20 ---- TOTAL ENERGY FOR 10488 -TH ITER= -78.605147209938 edel = -0.922977D-05 : SOLVER = SUBMAT + RMM3 KI= 30.050142227267 HA= 260.797151012653 XC= -23.852335611162 LO= -547.699258090281 NL= 17.372612107642 EW= 184.726541143942 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10489 280 1 21 ---- TOTAL ENERGY FOR 10489 -TH ITER= -78.605148766702 edel = -0.155676D-05 : SOLVER = SUBMAT + RMM3 KI= 30.050037323719 HA= 260.791161260582 XC= -23.852297652712 LO= -547.693025382979 NL= 17.372434540746 EW= 184.726541143942 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10490 280 1 22 ---- TOTAL ENERGY FOR 10490 -TH ITER= -78.605150105749 edel = -0.133905D-05 : SOLVER = SUBMAT + RMM3 KI= 30.050564370218 HA= 260.804102773656 XC= -23.852505165575 LO= -547.706623832611 NL= 17.372770604620 EW= 184.726541143942 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10491 280 1 23 ---- TOTAL ENERGY FOR 10491 -TH ITER= -78.605150348791 edel = -0.243043D-06 : SOLVER = SUBMAT + RMM3 KI= 30.050447468831 HA= 260.801388497496 XC= -23.852452461074 LO= -547.703736714467 NL= 17.372661716480 EW= 184.726541143942 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10492 280 1 24 ---- TOTAL ENERGY FOR 10492 -TH ITER= -78.605150840582 edel = -0.491790D-06 : SOLVER = SUBMAT + RMM3 KI= 30.050368698077 HA= 260.812527674691 XC= -23.852427114485 LO= -547.714769604959 NL= 17.372608362152 EW= 184.726541143942 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10493 280 1 25 ---- TOTAL ENERGY FOR 10493 -TH ITER= -78.605150860652 edel = -0.200702D-07 : SOLVER = SUBMAT + RMM3 KI= 30.050424904022 HA= 260.816518445112 XC= -23.852446871592 LO= -547.718853803108 NL= 17.372665320971 EW= 184.726541143942 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10494 280 1 26 ---- TOTAL ENERGY FOR 10494 -TH ITER= -78.605150938169 edel = -0.775172D-07 : SOLVER = SUBMAT + RMM3 KI= 30.050465499702 HA= 260.815104418316 XC= -23.852461871879 LO= -547.717499715859 NL= 17.372699587609 EW= 184.726541143942 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10495 280 1 27 ---- TOTAL ENERGY FOR 10495 -TH ITER= -78.605150975472 edel = -0.373030D-07 : SOLVER = SUBMAT + RMM3 KI= 30.050402393411 HA= 260.813664483427 XC= -23.852436665372 LO= -547.715990413696 NL= 17.372668082817 EW= 184.726541143942 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10496 280 1 28 ---- TOTAL ENERGY FOR 10496 -TH ITER= -78.605151006711 edel = -0.312392D-07 : SOLVER = SUBMAT + RMM3 KI= 30.050372921578 HA= 260.811812666050 XC= -23.852424745512 LO= -547.714109268782 NL= 17.372656276011 EW= 184.726541143942 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10497 280 1 29 ---- TOTAL ENERGY FOR 10497 -TH ITER= -78.605151013383 edel = -0.667214D-08 : SOLVER = SUBMAT + RMM3 KI= 30.050362178301 HA= 260.811125244559 XC= -23.852420441736 LO= -547.713414051569 NL= 17.372654913118 EW= 184.726541143942 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10498 280 1 30 ---- TOTAL ENERGY FOR 10498 -TH ITER= -78.605151017057 edel = -0.367376D-08 : SOLVER = SUBMAT + RMM3 KI= 30.050365839694 HA= 260.810941809448 XC= -23.852422030369 LO= -547.713236687163 NL= 17.372658907390 EW= 184.726541143942 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10499 280 1 31 ---- TOTAL ENERGY FOR 10499 -TH ITER= -78.605151018443 edel = -0.138601D-08 : SOLVER = SUBMAT + RMM3 KI= 30.050363974065 HA= 260.811097963027 XC= -23.852421481967 LO= -547.713392134002 NL= 17.372659516492 EW= 184.726541143942 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1386D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 10499 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.299859 5.395771 12.043884 -0.000250 0.000000 0.001038 0.001068 !forc 2 11 9.884360 1.798590 32.696342 0.000250 0.000000 -0.001038 0.001068 !forc 3 2 8.415160 5.395771 10.629637 0.000081 0.000000 0.000858 0.000862 !forc 4 12 5.769058 1.798590 34.110589 -0.000081 0.000000 -0.000858 0.000862 !forc 5 3 3.811787 1.798590 9.305029 -0.000032 0.000000 0.000796 0.000797 !forc 6 13 10.372431 5.395771 35.435197 0.000032 0.000000 -0.000796 0.000797 !forc 7 4 10.476463 1.798590 9.130138 0.000079 0.000000 0.000745 0.000750 !forc 8 14 3.707755 5.395771 35.610088 -0.000079 0.000000 -0.000745 0.000750 !forc 9 8 7.136823 5.395771 3.604205 -0.000006 0.000000 0.000428 0.000428 !forc 10 18 7.047395 1.798590 41.136020 0.000006 0.000000 -0.000428 0.000428 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 39641 newldg = 13177 Ewald sum = 0.184531021565D+03 << CPU Time Consumption -- TOP 10 Subroutines (10499) >> no id subroutine name time(sec) r(%) count no(2) 1 8 m_XC_cal_potential 0.03500 17.16 3 1 2 15 m_ES_Vnonlocal_W 0.03200 15.69 8 2 3 13 m_ES_WF_in_Rspace(1) 0.03100 15.20 42 3 4 11 betar_dot_Psi 0.02600 12.75 12 4 5 10 modified_gram_schmidt 0.01600 7.84 4 5 6 16 evolve_WFs_in_subspace 0.01500 7.35 2 6 7 26 m_Force_term_drv_of_flmt 0.01500 7.35 1 7 8 12 energy_eigen_values 0.01100 5.39 4 8 9 22 m_CD_softpart 0.00700 3.43 1 9 10 25 m_CD_mix_pulay 0.00200 0.98 1 10 Total cputime of ( 10499 )-th iteration 0.20400 / 2276.367 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10500 280 2 1 ---- TOTAL ENERGY FOR 10500 -TH ITER= -78.605175645640 edel = -0.246272D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.046326023627 HA= 260.615346771340 XC= -23.850766164812 LO= -547.318494819148 NL= 17.371390977871 EW= 184.531021565482 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines (10500) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06000 23.44 6 1 2 17 decide_correction_vector 0.05700 22.27 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04100 16.02 54 3 4 20 prepare_Hloc_phi 0.04000 15.62 6 4 5 15 m_ES_Vnonlocal_W 0.03300 12.89 8 5 6 11 betar_dot_Psi 0.02400 9.38 10 6 7 8 m_XC_cal_potential 0.02400 9.38 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.86 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.30 6 9 10 22 m_CD_softpart 0.00700 2.73 1 10 Total cputime of ( 10500 )-th iteration 0.25600 / 2276.623 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10501 280 2 2 ---- TOTAL ENERGY FOR 10501 -TH ITER= -78.605175744005 edel = -0.983651D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.046274790492 HA= 260.608143171149 XC= -23.850749515007 LO= -547.311412420704 NL= 17.371546664583 EW= 184.531021565482 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10502 280 2 3 ---- TOTAL ENERGY FOR 10502 -TH ITER= -78.605175860584 edel = -0.116580D-06 : SOLVER = SUBMAT + RMM3 KI= 30.046356213896 HA= 260.610424518187 XC= -23.850781824152 LO= -547.313803090366 NL= 17.371606756368 EW= 184.531021565482 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines (10502) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03400 21.52 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02800 17.72 36 2 3 8 m_XC_cal_potential 0.02400 15.19 2 3 4 11 betar_dot_Psi 0.02300 14.56 10 4 5 16 evolve_WFs_in_subspace 0.01400 8.86 2 5 6 10 modified_gram_schmidt 0.01300 8.23 2 6 7 22 m_CD_softpart 0.00700 4.43 1 7 8 12 energy_eigen_values 0.00500 3.16 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 10502 )-th iteration 0.15800 / 2277.037 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10503 280 2 4 ---- TOTAL ENERGY FOR 10503 -TH ITER= -78.605175935597 edel = -0.750127D-07 : SOLVER = SUBMAT + RMM3 KI= 30.046429331168 HA= 260.613112220193 XC= -23.850807977057 LO= -547.316570922909 NL= 17.371639847526 EW= 184.531021565482 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10504 280 2 5 ---- TOTAL ENERGY FOR 10504 -TH ITER= -78.605175985974 edel = -0.503771D-07 : SOLVER = SUBMAT + RMM3 KI= 30.046529679743 HA= 260.617645904403 XC= -23.850844659494 LO= -547.321236203069 NL= 17.371707726961 EW= 184.531021565482 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10505 280 2 6 ---- TOTAL ENERGY FOR 10505 -TH ITER= -78.605175988344 edel = -0.236992D-08 : SOLVER = SUBMAT + RMM3 KI= 30.046530163757 HA= 260.617723142315 XC= -23.850843996840 LO= -547.321313612905 NL= 17.371706749846 EW= 184.531021565482 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10506 280 2 7 ---- TOTAL ENERGY FOR 10506 -TH ITER= -78.605175988820 edel = -0.475708D-09 : SOLVER = SUBMAT + RMM3 KI= 30.046535380244 HA= 260.617899487099 XC= -23.850845428713 LO= -547.321500651987 NL= 17.371713659056 EW= 184.531021565482 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.4757D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.968175054098D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 10506 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.298985 5.395771 12.047517 -0.000152 0.000000 0.000956 0.000968 !forc 2 11 9.885233 1.798590 32.692709 0.000152 0.000000 -0.000956 0.000968 !forc 3 2 8.415442 5.395771 10.632641 -0.000021 0.000000 0.000851 0.000851 !forc 4 12 5.768776 1.798590 34.107585 0.000021 0.000000 -0.000851 0.000851 !forc 5 3 3.811675 1.798590 9.307815 0.000009 0.000000 0.000707 0.000707 !forc 6 13 10.372543 5.395771 35.432411 -0.000009 0.000000 -0.000707 0.000707 !forc 7 4 10.476741 1.798590 9.132747 0.000038 0.000000 0.000673 0.000674 !forc 8 14 3.707477 5.395771 35.607479 -0.000038 0.000000 -0.000673 0.000674 !forc 9 6 6.991463 1.798590 6.183616 0.000012 0.000000 0.000495 0.000495 !forc 10 16 7.192755 5.395771 38.556610 -0.000012 0.000000 -0.000495 0.000495 STRESS TENSOR KI 0.0043365070 0.0000000000 0.0000092754 0.0000000000 0.0043540014 0.0000000000 0.0000092754 0.0000000000 0.0044073042 STRESS TENSOR G1 -0.0004303215 -0.0000000000 -0.0000046129 -0.0000000000 -0.0004286204 -0.0000000000 -0.0000046129 -0.0000000000 -0.0004405071 STRESS TENSOR G2 0.0003049630 0.0000000000 0.0000030580 0.0000000000 0.0003048825 0.0000000000 0.0000030580 0.0000000000 0.0003110897 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014672779 -0.0000000000 0.0000000000 -0.0000000000 -0.0014672779 -0.0000000000 0.0000000000 -0.0000000000 -0.0014672779 STRESS TENSOR XC -0.0015926364 -0.0000000000 -0.0000015548 -0.0000000000 -0.0015910158 -0.0000000000 -0.0000015548 -0.0000000000 -0.0015966953 STRESS TENSOR LO -0.1147532061 -0.0000000000 0.0010136160 -0.0000000000 -0.1167372945 -0.0000000000 0.0010136160 -0.0000000000 0.1102454489 STRESS TENSOR HA 0.0552533460 0.0000000000 -0.0003209194 0.0000000000 0.0560818952 0.0000000000 -0.0003209194 0.0000000000 -0.0545314068 STRESS TENSOR NL 0.0053102658 0.0000000000 -0.0000538566 0.0000000000 0.0053141175 0.0000000000 -0.0000538566 0.0000000000 0.0052794135 STRESS TENSOR EW 0.0514456523 0.0000000000 -0.0006468727 0.0000000000 0.0525811141 0.0000000000 -0.0006468727 0.0000000000 -0.0638066095 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR -0.0000000714 0.0000000000 -0.0000003121 0.0000000000 0.0000028180 0.0000000000 -0.0000003121 0.0000000000 -0.0000025450 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR -0.0000000714 0.0000000000 -0.0000003121 0.0000000000 0.0000028180 0.0000000000 -0.0000003121 0.0000000000 -0.0000025450 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.29898466 5.39577119 12.04751705 0.3029308 0.7500000 0.2692910 !ion 2 8.41544208 5.39577119 10.63264087 0.5917031 0.7500000 0.2377995 !ion 3 3.81167519 1.79859040 9.30781475 0.2684547 0.2500000 0.2080663 !ion 4 10.47674111 1.79859040 9.13274667 0.7362253 0.2500000 0.2043488 !ion 5 0.06260009 1.79859040 6.85840556 0.0050803 0.2500000 0.1532325 !ion 6 6.99146279 1.79859040 6.18361595 0.4913155 0.2500000 0.1383579 !ion 7 -0.00035394 5.39577119 4.20757827 0.0003964 0.7500000 0.0940058 !ion 8 7.13680256 5.39577119 3.60570197 0.5012581 0.7500000 0.0807663 !ion 9 3.37225382 5.39577119 1.29561818 0.2368116 0.7500000 0.0290448 !ion 10 10.88702467 5.39577119 1.28381162 0.7642353 0.7500000 0.0289996 !ion 11 9.88523338 1.79859040 32.69270892 0.6970692 0.2500000 0.7307090 !ion 12 5.76877597 1.79859040 34.10758510 0.4082969 0.2500000 0.7622005 !ion 13 10.37254285 5.39577119 35.43241122 0.7315453 0.7500000 0.7919337 !ion 14 3.70747694 5.39577119 35.60747930 0.2637747 0.7500000 0.7956512 !ion 15 -0.12645007 5.39577119 37.90036931 -0.0050803 0.7500000 0.8467675 !ion 16 7.19275525 5.39577119 38.55661002 0.5086845 0.7500000 0.8616421 !ion 17 -0.06349605 1.79859040 40.55119660 -0.0003964 0.2500000 0.9059942 !ion 18 7.04741549 1.79859040 41.13452400 0.4987419 0.2500000 0.9192337 !ion 19 10.81196422 1.79859040 43.44460780 0.7631884 0.2500000 0.9709552 !ion 20 3.29719338 1.79859040 43.45641435 0.2357647 0.2500000 0.9710004 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.06284326 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.012190 0.022994 0.030000 0.077330 0.088671 0.105095 ik = 2 0.036042 0.048910 0.055560 0.105138 0.106508 0.136451 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07700 3 1 2 15 m_ES_Vnonlocal_W 0.03200 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02600 36 3 4 11 betar_dot_Psi 0.02500 10 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01500 2 6 7 10 modified_gram_schmidt 0.01300 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00400 2 9 10 23 m_CD_hardpart 0.00100 1 10 11 30 m_CD_wd_chgq 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.302931 0.750000 0.269291 4.2990 5.3958 12.0475 1 1 1 !** 2 0.591703 0.750000 0.237800 8.4154 5.3958 10.6326 1 1 1 !** 3 0.268455 0.250000 0.208066 3.8117 1.7986 9.3078 1 1 1 !** 4 0.736225 0.250000 0.204349 10.4767 1.7986 9.1327 1 1 1 !** 5 0.005080 0.250000 0.153233 0.0626 1.7986 6.8584 1 1 1 !** 6 0.491316 0.250000 0.138358 6.9915 1.7986 6.1836 1 1 1 !** 7 0.000396 0.750000 0.094006 -0.0004 5.3958 4.2076 1 1 1 !** 8 0.501258 0.750000 0.080766 7.1368 5.3958 3.6057 1 1 1 !** 9 0.236812 0.750000 0.029045 3.3723 5.3958 1.2956 1 1 1 !** 10 0.764235 0.750000 0.029000 10.8870 5.3958 1.2838 1 1 1 !** 11 0.697069 0.250000 0.730709 9.8852 1.7986 32.6927 1 1 1 !** 12 0.408297 0.250000 0.762200 5.7688 1.7986 34.1076 1 1 1 !** 13 0.731545 0.750000 0.791934 10.3725 5.3958 35.4324 1 1 1 !** 14 0.263775 0.750000 0.795651 3.7075 5.3958 35.6075 1 1 1 !** 15 -0.005080 0.750000 0.846767 -0.1265 5.3958 37.9004 1 1 1 !** 16 0.508684 0.750000 0.861642 7.1928 5.3958 38.5566 1 1 1 !** 17 -0.000396 0.250000 0.905994 -0.0635 1.7986 40.5512 1 1 1 !** 18 0.498742 0.250000 0.919234 7.0474 1.7986 41.1345 1 1 1 !** 19 0.763188 0.250000 0.970955 10.8120 1.7986 43.4446 1 1 1 !** 20 0.235765 0.250000 0.971000 3.2972 1.7986 43.4564 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2480680272 -0.0000000000 -0.0185488951 b_vector -0.0000000000 7.1943615861 -0.0000000000 c_vector -0.0638499829 0.0000000000 44.7587748674 -- stress tensor obtained from iteration_unit_cell 280 -- -0.0000000714 0.0000000000 -0.0000003121 0.0000000000 0.0000028180 0.0000000000 -0.0000003121 0.0000000000 -0.0000025450 -- current cps and pos -- 4.2989846649 5.3957711895 12.0475170529 0.3029308173 0.7500000000 0.2692910188 8.4154420773 5.3957711895 10.6326408726 0.5917030687 0.7500000000 0.2377995453 3.8116751935 1.7985903965 9.3078147500 0.2684546577 0.2500000000 0.2080663359 10.4767411085 1.7985903965 9.1327466720 0.7362253435 0.2500000000 0.2043488202 0.0626000912 1.7985903965 6.8584055612 0.0050802667 0.2500000000 0.1532325184 6.9914627899 1.7985903965 6.1836159545 0.4913155191 0.2500000000 0.1383578825 -0.0003539370 5.3957711895 4.2075782660 0.0003964280 0.7500000000 0.0940058264 7.1368025587 5.3957711895 3.6057019711 0.5012580983 0.7500000000 0.0807662803 3.3722538209 5.3957711895 1.2956181753 0.2368116383 0.7500000000 0.0290448247 10.8870246659 5.3957711895 1.2838116221 0.7642352823 0.7500000000 0.0289996173 9.8852333794 1.7985903965 32.6927089194 0.6970691827 0.2500000000 0.7307089812 5.7687759670 1.7985903965 34.1075850997 0.4082969313 0.2500000000 0.7622004547 10.3725428508 5.3957711895 35.4324112223 0.7315453423 0.7500000000 0.7919336641 3.7074769358 5.3957711895 35.6074793004 0.2637746565 0.7500000000 0.7956511798 -0.1264500741 5.3957711895 37.9003693062 -0.0050802667 0.7500000000 0.8467674816 7.1927552544 5.3957711895 38.5566100179 0.5086844809 0.7500000000 0.8616421175 -0.0634960459 1.7985903965 40.5511966014 -0.0003964280 0.2500000000 0.9059941736 7.0474154856 1.7985903965 41.1345240013 0.4987419017 0.2500000000 0.9192337197 10.8119642234 1.7985903965 43.4446077970 0.7631883617 0.2500000000 0.9709551753 3.2971933784 1.7985903965 43.4564143503 0.2357647177 0.2500000000 0.9710003827 -- max. stress : 0.0000028180 -- -- force acting on the unit cell -- a_vector -0.0000010110 -0.0000000000 -0.0000043996 b_vector 0.0000000000 0.0000202736 0.0000000000 c_vector -0.0000139645 0.0000000000 -0.0001138894 -- BFGS force acting on the unit cell -- a_vector -0.0026272089 -0.0000000000 -0.0001136852 b_vector 0.0000000000 0.0001289891 0.0000000000 c_vector -0.0003594637 0.0000000000 -0.0108256367 max: 0.0108256367 -- new lattice -- a_vector 14.2454408183 -0.0000000000 -0.0186625803 b_vector -0.0000000000 7.1944905752 -0.0000000000 c_vector -0.0642094466 0.0000000000 44.7479492307 -- new cps and pos -- 4.2980920020 5.3958679314 12.0445673675 0.3029308173 0.7500000000 0.2692910188 8.4138020694 5.3958679314 10.6299992733 0.5917030687 0.7500000000 0.2377995453 3.8108951148 1.7986226438 9.3055317802 0.2684546577 0.2500000000 0.2080663359 10.4747334348 1.7986226438 9.1304507680 0.7362253435 0.2500000000 0.2043488202 0.0625316627 1.7986226438 6.8567461440 0.0050802667 0.2500000000 0.1532325184 6.9901222667 1.7986226438 6.1820622870 0.4913155191 0.2500000000 0.1383578825 -0.0003887702 5.3958679314 4.2065605480 0.0003964280 0.7500000000 0.0940058264 7.1354566164 5.3958679314 3.6047706390 0.5012580983 0.7500000000 0.0807662803 3.3716212267 5.3958679314 1.2952768246 0.2368116383 0.7500000000 0.0290448247 10.8850064358 5.3958679314 1.2834108005 0.7642352823 0.7500000000 0.0289996173 9.8831393697 1.7986226438 32.6847192830 0.6970691827 0.2500000000 0.7307089812 5.7674293022 1.7986226438 34.0992873772 0.4082969313 0.2500000000 0.7622004547 10.3703362569 5.3958679314 35.4237548703 0.7315453423 0.7500000000 0.7919336641 3.7064979369 5.3958679314 35.5988358825 0.2637746565 0.7500000000 0.7956511798 -0.1267411093 5.3958679314 37.8912030867 -0.0050802667 0.7500000000 0.8467674816 7.1911091049 5.3958679314 38.5472243635 0.5086844809 0.7500000000 0.8616421175 -0.0638206764 1.7986226438 40.5413886827 -0.0003964280 0.2500000000 0.9059941736 7.0457747553 1.7986226438 41.1245160115 0.4987419017 0.2500000000 0.9192337197 10.8096101450 1.7986226438 43.4340098259 0.7631883617 0.2500000000 0.9709551753 3.2962249359 1.7986226438 43.4458758500 0.2357647177 0.2500000000 0.9710003827 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4411 0.0000 0.0002 14.2454 -0.0000 -0.0642 0.0000 0.8733 0.0000 -0.0000 7.1945 0.0000 0.0006 -0.0000 0.1404 -0.0187 -0.0000 44.7479 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.24545 a2= 7.19449 a3= 44.74800 a.u. a = 90.00000 b = 90.15728 g = 90.00000 deg. axis angle 19.57094 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4411 0.0000 0.0002 14.2454 -0.0000 -0.0642 0.0000 0.8733 0.0000 -0.0000 7.1945 0.0000 0.0006 -0.0000 0.1404 -0.0187 -0.0000 44.7479 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.298092002 5.395867931 12.044567367 0.000000000 2 8.413802069 5.395867931 10.629999273 0.000000000 3 3.810895115 1.798622644 9.305531780 0.000000000 4 10.474733435 1.798622644 9.130450768 0.000000000 5 0.062531663 1.798622644 6.856746144 0.000000000 6 6.990122267 1.798622644 6.182062287 0.000000000 7 -0.000388770 5.395867931 4.206560548 0.000000000 8 7.135456616 5.395867931 3.604770639 0.000000000 9 3.371621227 5.395867931 1.295276825 0.000000000 10 10.885006436 5.395867931 1.283410801 0.000000000 11 9.883139370 1.798622644 32.684719283 0.000000000 12 5.767429302 1.798622644 34.099287377 0.000000000 13 10.370336257 5.395867931 35.423754870 0.000000000 14 3.706497937 5.395867931 35.598835882 0.000000000 15 -0.126741109 5.395867931 37.891203087 0.000000000 16 7.191109105 5.395867931 38.547224363 0.000000000 17 -0.063820676 1.798622644 40.541388683 0.000000000 18 7.045774755 1.798622644 41.124516011 0.000000000 19 10.809610145 1.798622644 43.434009826 0.000000000 20 3.296224936 1.798622644 43.445875850 0.000000000 === Symmetrized internal coordinates === 1 0.302930817 0.750000000 0.269291019 2 0.591703069 0.750000000 0.237799545 3 0.268454658 0.250000000 0.208066336 4 0.736225343 0.250000000 0.204348820 5 0.005080267 0.250000000 0.153232518 6 0.491315519 0.250000000 0.138357883 7 0.000396428 0.750000000 0.094005826 8 0.501258098 0.750000000 0.080766280 9 0.236811638 0.750000000 0.029044825 10 0.764235282 0.750000000 0.028999617 11 0.697069183 0.250000000 0.730708981 12 0.408296931 0.250000000 0.762200455 13 0.731545342 0.750000000 0.791933664 14 0.263774657 0.750000000 0.795651180 15 -0.005080267 0.750000000 0.846767482 16 0.508684481 0.750000000 0.861642117 17 -0.000396428 0.250000000 0.905994174 18 0.498741902 0.250000000 0.919233720 19 0.763188362 0.250000000 0.970955175 20 0.235764718 0.250000000 0.971000383 === Lattice parameters === a ,b ,c = 14.24545304 7.19449058 44.74799530 Bohr alpha,beta,gamma = 90.00000000 90.15727611 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 3.5972 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 3.5972 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 57 KNXP,KNYP,KNZP = 19 10 57 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 57 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 4971 39625 39625 !pwBS kgp_reduced = 39625 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 39625 !kgp = 39625 !kgp_reduced = 39625 !|| ista_kngp, iend_kngp = 1, 1982, mp_kngp = 1982, kngp = 39625 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 770 n_rGpv = 19 10 57 mmdim = 38 20 114 !pwBS: g_list size = 38 20 114 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 152508224 228776768 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 202323456 145308672 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3275 0.0700 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1092 0.0700 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 4982 4982 6163 !# JJT(=sum(iba)) = 9915 MEAN GRV = 3.99930482 !# pwbs kg_gamma = 0 ! iba( 1) = 4933, nbase( 4933, 1) = 6163 ! iba( 2) = 4982, nbase( 4982, 2) = 5629 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 1982, mp_kgpm = 1982, kgpm = 39625 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4933 <> !|| ik = 2 iba( 2) = 4982 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002081907918 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2081907918D-02 alf = 2.166667 aamin = 13.000000 ! kg = 39625 newldg = 13177 Ewald sum = 0.184499358883D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 14 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.86400 1 1 2 8 m_XC_cal_potential 0.08900 4 2 3 15 m_ES_Vnonlocal_W 0.03200 8 3 4 13 m_ES_WF_in_Rspace(1) 0.03100 42 4 5 11 betar_dot_Psi 0.03100 12 5 6 2 m_PP_vanderbilt_type 0.01900 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 16 evolve_WFs_in_subspace 0.01500 2 8 9 10 modified_gram_schmidt 0.01500 4 9 10 4 m_PP_local_part 0.01300 1 10 11 12 energy_eigen_values 0.00900 4 11 12 22 m_CD_softpart 0.00700 1 12 13 23 m_CD_hardpart 0.00100 1 13 14 30 m_CD_wd_chgq 0.00100 1 14 <> ---- iteration(total, unitcell, ionic, elelctronic) = 10507 281 1 1 ---- TOTAL ENERGY FOR 10507 -TH ITER= -49.214385051039 edel = 0.293908D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.510338850294 HA= 197.749264292961 XC= -22.015404212111 LO= -478.543627947668 NL= 17.585685081986 EW= 184.499358883498 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1347, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines (10507) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06100 23.74 6 1 2 17 decide_correction_vector 0.05700 22.18 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 16.73 54 3 4 20 prepare_Hloc_phi 0.03900 15.18 6 4 5 15 m_ES_Vnonlocal_W 0.03300 12.84 8 5 6 8 m_XC_cal_potential 0.02400 9.34 2 6 7 11 betar_dot_Psi 0.02300 8.95 10 7 8 16 evolve_WFs_in_subspace 0.01600 6.23 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.28 6 9 10 22 m_CD_softpart 0.00800 3.11 1 10 Total cputime of ( 10507 )-th iteration 0.25700 / 2278.982 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10508 281 1 2 ---- TOTAL ENERGY FOR 10508 -TH ITER= -76.018823146557 edel = -0.268044D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.766865097343 HA= 280.799383727901 XC= -24.296502465220 LO= -570.588670605559 NL= 20.800742215480 EW= 184.499358883498 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 74, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10509 281 1 3 ---- TOTAL ENERGY FOR 10509 -TH ITER= -77.698999624200 edel = -0.168018D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.700527904193 HA= 278.416268835008 XC= -24.401389224370 LO= -567.579969949869 NL= 19.666239378521 EW= 184.499358883498 PC= 0.000000000000 EN= -0.000035451183 PHYSICALLY CORRECT ENERGY = -77.698981898609 ---- iteration(total, unitcell, ionic, elelctronic) = 10510 281 1 4 ---- TOTAL ENERGY FOR 10510 -TH ITER= -78.155808474886 edel = -0.456809D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.222289568747 HA= 275.291234179608 XC= -24.278531069239 LO= -563.791326141628 NL= 18.901166104128 EW= 184.499358883498 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10511 281 1 5 ---- TOTAL ENERGY FOR 10511 -TH ITER= -78.438197317933 edel = -0.282389D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.360517030933 HA= 270.365390848358 XC= -23.971073426457 LO= -557.365552123107 NL= 17.673161468843 EW= 184.499358883498 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10512 281 1 6 ---- TOTAL ENERGY FOR 10512 -TH ITER= -78.474663325213 edel = -0.364660D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.343992018751 HA= 269.513646664904 XC= -23.963771820028 LO= -556.478821455449 NL= 17.610932383111 EW= 184.499358883498 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10513 281 1 7 ---- TOTAL ENERGY FOR 10513 -TH ITER= -78.517751319997 edel = -0.430880D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.301902257240 HA= 267.974417657068 XC= -23.948932199715 LO= -554.818553017071 NL= 17.474055098982 EW= 184.499358883498 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10514 281 1 8 ---- TOTAL ENERGY FOR 10514 -TH ITER= -78.523479105348 edel = -0.572779D-02 : SOLVER = SUBMAT + PKOSUGI KI= 30.295688332556 HA= 267.739695985565 XC= -23.946171283195 LO= -554.576587450710 NL= 17.464536426938 EW= 184.499358883498 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10515 281 1 9 ---- TOTAL ENERGY FOR 10515 -TH ITER= -78.526613261689 edel = -0.313416D-02 : SOLVER = SUBMAT + RMM3 KI= 30.280344581003 HA= 267.639704770881 XC= -23.939607605780 LO= -554.480548677626 NL= 17.474134786335 EW= 184.499358883498 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 22, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines (10515) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03200 20.38 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02900 18.47 36 2 3 8 m_XC_cal_potential 0.02300 14.65 2 3 4 11 betar_dot_Psi 0.02300 14.65 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.55 2 5 6 10 modified_gram_schmidt 0.01300 8.28 2 6 7 22 m_CD_softpart 0.00700 4.46 1 7 8 12 energy_eigen_values 0.00600 3.82 2 8 9 23 m_CD_hardpart 0.00100 0.64 1 9 Total cputime of ( 10515 )-th iteration 0.15700 / 2280.940 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10516 281 1 10 ---- TOTAL ENERGY FOR 10516 -TH ITER= -78.536617934436 edel = -0.100047D-01 : SOLVER = SUBMAT + RMM3 KI= 30.209216298308 HA= 266.566985836023 XC= -23.911701064101 LO= -553.353226429901 NL= 17.452748541736 EW= 184.499358883498 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1740, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10517 281 1 11 ---- TOTAL ENERGY FOR 10517 -TH ITER= -78.557487796023 edel = -0.208699D-01 : SOLVER = SUBMAT + RMM3 KI= 30.146877601998 HA= 265.123441527838 XC= -23.888750915790 LO= -551.861130397979 NL= 17.422715504412 EW= 184.499358883498 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3465, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10518 281 1 12 ---- TOTAL ENERGY FOR 10518 -TH ITER= -78.588387433935 edel = -0.308996D-01 : SOLVER = SUBMAT + RMM3 KI= 30.117383829607 HA= 263.308002822622 XC= -23.878306515203 LO= -550.042104664758 NL= 17.407278210299 EW= 184.499358883498 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4005, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10519 281 1 13 ---- TOTAL ENERGY FOR 10519 -TH ITER= -78.602696905514 edel = -0.143095D-01 : SOLVER = SUBMAT + RMM3 KI= 30.102340673289 HA= 261.588858877959 XC= -23.872928317964 LO= -548.320228462560 NL= 17.399901440262 EW= 184.499358883498 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3494, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10520 281 1 14 ---- TOTAL ENERGY FOR 10520 -TH ITER= -78.597833913993 edel = 0.486299D-02 : SOLVER = SUBMAT + RMM3 KI= 30.080809499567 HA= 259.985292254634 XC= -23.863183669272 LO= -546.688306867139 NL= 17.388195984720 EW= 184.499358883498 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3552, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10521 281 1 15 ---- TOTAL ENERGY FOR 10521 -TH ITER= -78.595946476159 edel = 0.188744D-02 : SOLVER = SUBMAT + RMM3 KI= 30.066007271425 HA= 259.469592428437 XC= -23.858127742243 LO= -546.148213905799 NL= 17.375436588521 EW= 184.499358883498 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2156, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10522 281 1 16 ---- TOTAL ENERGY FOR 10522 -TH ITER= -78.603437743522 edel = -0.749127D-02 : SOLVER = SUBMAT + RMM3 KI= 30.057366394101 HA= 260.095291145719 XC= -23.854702269979 LO= -546.771888094509 NL= 17.371136197648 EW= 184.499358883498 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 816, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10523 281 1 17 ---- TOTAL ENERGY FOR 10523 -TH ITER= -78.604819157715 edel = -0.138141D-02 : SOLVER = SUBMAT + RMM3 KI= 30.054376776007 HA= 260.330269253426 XC= -23.853817557257 LO= -547.006595116383 NL= 17.371588602993 EW= 184.499358883498 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10524 281 1 18 ---- TOTAL ENERGY FOR 10524 -TH ITER= -78.605098415520 edel = -0.279258D-03 : SOLVER = SUBMAT + RMM3 KI= 30.051386658172 HA= 260.483745895982 XC= -23.853001443230 LO= -547.158497622236 NL= 17.371909212293 EW= 184.499358883498 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10525 281 1 19 ---- TOTAL ENERGY FOR 10525 -TH ITER= -78.605109775224 edel = -0.113597D-04 : SOLVER = SUBMAT + RMM3 KI= 30.051424414365 HA= 260.653131284625 XC= -23.852946130775 LO= -547.328736213791 NL= 17.372657986853 EW= 184.499358883498 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10526 281 1 20 ---- TOTAL ENERGY FOR 10526 -TH ITER= -78.605157353688 edel = -0.475785D-04 : SOLVER = SUBMAT + RMM3 KI= 30.050762415662 HA= 260.615823482678 XC= -23.852580565586 LO= -547.290630181490 NL= 17.372108611549 EW= 184.499358883498 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10527 281 1 21 ---- TOTAL ENERGY FOR 10527 -TH ITER= -78.605168525153 edel = -0.111715D-04 : SOLVER = SUBMAT + RMM3 KI= 30.051695460288 HA= 260.611298278704 XC= -23.852993384276 LO= -547.287259923144 NL= 17.372732159777 EW= 184.499358883498 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10528 281 1 22 ---- TOTAL ENERGY FOR 10528 -TH ITER= -78.605171063438 edel = -0.253828D-05 : SOLVER = SUBMAT + RMM3 KI= 30.051765733604 HA= 260.598716111378 XC= -23.852996716420 LO= -547.274935207836 NL= 17.372920132337 EW= 184.499358883498 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10529 281 1 23 ---- TOTAL ENERGY FOR 10529 -TH ITER= -78.605171317921 edel = -0.254483D-06 : SOLVER = SUBMAT + RMM3 KI= 30.051984813215 HA= 260.606423656764 XC= -23.853064449340 LO= -547.282942347805 NL= 17.373068125747 EW= 184.499358883498 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10530 281 1 24 ---- TOTAL ENERGY FOR 10530 -TH ITER= -78.605171770348 edel = -0.452427D-06 : SOLVER = SUBMAT + RMM3 KI= 30.051555796959 HA= 260.598543876483 XC= -23.852890180048 LO= -547.274514213735 NL= 17.372774066495 EW= 184.499358883498 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10531 281 1 25 ---- TOTAL ENERGY FOR 10531 -TH ITER= -78.605171995617 edel = -0.225269D-06 : SOLVER = SUBMAT + RMM3 KI= 30.051479500010 HA= 260.594256584917 XC= -23.852862454092 LO= -547.270129188236 NL= 17.372724678285 EW= 184.499358883498 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10532 281 1 26 ---- TOTAL ENERGY FOR 10532 -TH ITER= -78.605172107392 edel = -0.111775D-06 : SOLVER = SUBMAT + RMM3 KI= 30.051568784416 HA= 260.593707747452 XC= -23.852893966172 LO= -547.269699059105 NL= 17.372785502518 EW= 184.499358883498 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10533 281 1 27 ---- TOTAL ENERGY FOR 10533 -TH ITER= -78.605172164202 edel = -0.568099D-07 : SOLVER = SUBMAT + RMM3 KI= 30.051537798016 HA= 260.591595312565 XC= -23.852881065148 LO= -547.267580619239 NL= 17.372797526106 EW= 184.499358883498 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10534 281 1 28 ---- TOTAL ENERGY FOR 10534 -TH ITER= -78.605172182842 edel = -0.186393D-07 : SOLVER = SUBMAT + RMM3 KI= 30.051507143763 HA= 260.590802396290 XC= -23.852869197098 LO= -547.266746042102 NL= 17.372774632808 EW= 184.499358883498 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10535 281 1 29 ---- TOTAL ENERGY FOR 10535 -TH ITER= -78.605172198428 edel = -0.155860D-07 : SOLVER = SUBMAT + RMM3 KI= 30.051521443693 HA= 260.590859365089 XC= -23.852874276089 LO= -547.266815870688 NL= 17.372778256068 EW= 184.499358883498 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10536 281 1 30 ---- TOTAL ENERGY FOR 10536 -TH ITER= -78.605172206895 edel = -0.846769D-08 : SOLVER = SUBMAT + RMM3 KI= 30.051519609479 HA= 260.590642512271 XC= -23.852873138413 LO= -547.266597327330 NL= 17.372777253599 EW= 184.499358883498 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10537 281 1 31 ---- TOTAL ENERGY FOR 10537 -TH ITER= -78.605172210706 edel = -0.381088D-08 : SOLVER = SUBMAT + RMM3 KI= 30.051519321610 HA= 260.590844101624 XC= -23.852872571792 LO= -547.266798906567 NL= 17.372776960920 EW= 184.499358883498 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10538 281 1 32 ---- TOTAL ENERGY FOR 10538 -TH ITER= -78.605172214416 edel = -0.370973D-08 : SOLVER = SUBMAT + RMM3 KI= 30.051509890755 HA= 260.591155763088 XC= -23.852868302791 LO= -547.267099120177 NL= 17.372770671211 EW= 184.499358883498 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10539 281 1 33 ---- TOTAL ENERGY FOR 10539 -TH ITER= -78.605172215899 edel = -0.148361D-08 : SOLVER = SUBMAT + RMM3 KI= 30.051524783467 HA= 260.591581565068 XC= -23.852873874410 LO= -547.267541452243 NL= 17.372777878721 EW= 184.499358883498 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1484D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.103778497872D-02 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 10539 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.298092 5.395868 12.044567 -0.000203 0.000000 0.001018 0.001038 !forc 2 11 9.883139 1.798623 32.684719 0.000203 0.000000 -0.001018 0.001038 !forc 3 2 8.413802 5.395868 10.629999 0.000020 0.000000 0.000882 0.000882 !forc 4 12 5.767429 1.798623 34.099287 -0.000020 0.000000 -0.000882 0.000882 !forc 5 3 3.810895 1.798623 9.305532 -0.000010 0.000000 0.000763 0.000763 !forc 6 13 10.370336 5.395868 35.423755 0.000010 0.000000 -0.000763 0.000763 !forc 7 4 10.474733 1.798623 9.130451 0.000064 0.000000 0.000730 0.000733 !forc 8 14 3.706498 5.395868 35.598836 -0.000064 0.000000 -0.000730 0.000733 !forc 9 6 6.990122 1.798623 6.182062 0.000021 0.000000 0.000447 0.000447 !forc 10 16 7.191109 5.395868 38.547224 -0.000021 0.000000 -0.000447 0.000447 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 39625 newldg = 13177 Ewald sum = 0.184304173051D+03 << CPU Time Consumption -- TOP 10 Subroutines (10539) >> no id subroutine name time(sec) r(%) count no(2) 1 8 m_XC_cal_potential 0.03600 17.65 3 1 2 15 m_ES_Vnonlocal_W 0.03300 16.18 8 2 3 13 m_ES_WF_in_Rspace(1) 0.03100 15.20 42 3 4 11 betar_dot_Psi 0.02600 12.75 12 4 5 10 modified_gram_schmidt 0.01600 7.84 4 5 6 16 evolve_WFs_in_subspace 0.01500 7.35 2 6 7 26 m_Force_term_drv_of_flmt 0.01500 7.35 1 7 8 12 energy_eigen_values 0.01100 5.39 4 8 9 22 m_CD_softpart 0.00700 3.43 1 9 10 25 m_CD_mix_pulay 0.00200 0.98 1 10 Total cputime of ( 10539 )-th iteration 0.20400 / 2284.787 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10540 281 2 1 ---- TOTAL ENERGY FOR 10540 -TH ITER= -78.605196552636 edel = -0.243367D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.047706376685 HA= 260.397408908991 XC= -23.851306043169 LO= -546.874717071255 NL= 17.371538225292 EW= 184.304173050820 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines (10540) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06300 24.61 6 1 2 17 decide_correction_vector 0.05700 22.27 6 2 3 13 m_ES_WF_in_Rspace(1) 0.03900 15.23 54 3 4 20 prepare_Hloc_phi 0.03800 14.84 6 4 5 15 m_ES_Vnonlocal_W 0.03300 12.89 8 5 6 11 betar_dot_Psi 0.02400 9.37 10 6 7 8 m_XC_cal_potential 0.02300 8.98 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.86 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.69 6 9 10 22 m_CD_softpart 0.00800 3.12 1 10 Total cputime of ( 10540 )-th iteration 0.25600 / 2285.044 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10541 281 2 2 ---- TOTAL ENERGY FOR 10541 -TH ITER= -78.605196637078 edel = -0.844418D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.047625100378 HA= 260.389351769439 XC= -23.851279715330 LO= -546.866762155752 NL= 17.371695313367 EW= 184.304173050820 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10542 281 2 3 ---- TOTAL ENERGY FOR 10542 -TH ITER= -78.605196735838 edel = -0.987599D-07 : SOLVER = SUBMAT + RMM3 KI= 30.047698036815 HA= 260.391450357951 XC= -23.851309133755 LO= -546.868959790210 NL= 17.371750742540 EW= 184.304173050820 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines (10542) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03100 19.62 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02800 17.72 36 2 3 8 m_XC_cal_potential 0.02500 15.82 2 3 4 11 betar_dot_Psi 0.02300 14.56 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.49 2 5 6 10 modified_gram_schmidt 0.01300 8.23 2 6 7 22 m_CD_softpart 0.00700 4.43 1 7 8 12 energy_eigen_values 0.00500 3.16 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 10542 )-th iteration 0.15800 / 2285.458 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10543 281 2 4 ---- TOTAL ENERGY FOR 10543 -TH ITER= -78.605196803688 edel = -0.678504D-07 : SOLVER = SUBMAT + RMM3 KI= 30.047761166323 HA= 260.393983558302 XC= -23.851331422009 LO= -546.871562468538 NL= 17.371779311413 EW= 184.304173050820 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10544 281 2 5 ---- TOTAL ENERGY FOR 10544 -TH ITER= -78.605196849552 edel = -0.458632D-07 : SOLVER = SUBMAT + RMM3 KI= 30.047854770479 HA= 260.398461948762 XC= -23.851365697269 LO= -546.876165359449 NL= 17.371844437105 EW= 184.304173050820 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10545 281 2 6 ---- TOTAL ENERGY FOR 10545 -TH ITER= -78.605196851774 edel = -0.222194D-08 : SOLVER = SUBMAT + RMM3 KI= 30.047853804958 HA= 260.398476257730 XC= -23.851364486695 LO= -546.876179733480 NL= 17.371844254893 EW= 184.304173050820 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10546 281 2 7 ---- TOTAL ENERGY FOR 10546 -TH ITER= -78.605196852128 edel = -0.354888D-09 : SOLVER = SUBMAT + RMM3 KI= 30.047858074642 HA= 260.398620205073 XC= -23.851365653636 LO= -546.876333831939 NL= 17.371851302912 EW= 184.304173050820 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.3549D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.953627913927D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 10546 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.297382 5.395868 12.048130 -0.000140 0.000000 0.000943 0.000954 !forc 2 11 9.883849 1.798623 32.681157 0.000140 0.000000 -0.000943 0.000954 !forc 3 2 8.413871 5.395868 10.633086 -0.000033 0.000000 0.000855 0.000856 !forc 4 12 5.767360 1.798623 34.096201 0.000033 0.000000 -0.000855 0.000856 !forc 5 3 3.810861 1.798623 9.308203 0.000015 0.000000 0.000713 0.000713 !forc 6 13 10.370370 5.395868 35.421083 -0.000015 0.000000 -0.000713 0.000713 !forc 7 4 10.474957 1.798623 9.133006 0.000022 0.000000 0.000677 0.000678 !forc 8 14 3.706275 5.395868 35.596280 -0.000022 0.000000 -0.000677 0.000678 !forc 9 6 6.990195 1.798623 6.183627 0.000013 0.000000 0.000517 0.000517 !forc 10 16 7.191037 5.395868 38.545660 -0.000013 0.000000 -0.000517 0.000517 STRESS TENSOR KI 0.0043388285 0.0000000000 0.0000092913 0.0000000000 0.0043557782 0.0000000000 0.0000092913 0.0000000000 0.0044091329 STRESS TENSOR G1 -0.0004304893 -0.0000000000 -0.0000046173 -0.0000000000 -0.0004287877 0.0000000000 -0.0000046173 0.0000000000 -0.0004406682 STRESS TENSOR G2 0.0003050841 0.0000000000 0.0000030610 0.0000000000 0.0003050042 -0.0000000000 0.0000030610 -0.0000000000 0.0003112059 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014679183 -0.0000000000 0.0000000000 -0.0000000000 -0.0014679183 0.0000000000 0.0000000000 0.0000000000 -0.0014679183 STRESS TENSOR XC -0.0015933235 -0.0000000000 -0.0000015563 -0.0000000000 -0.0015917019 0.0000000000 -0.0000015563 0.0000000000 -0.0015973806 STRESS TENSOR LO -0.1147050846 -0.0000000000 0.0010157354 -0.0000000000 -0.1166873804 0.0000000000 0.0010157354 0.0000000000 0.1101947078 STRESS TENSOR HA 0.0552289466 0.0000000000 -0.0003218161 0.0000000000 0.0560568286 -0.0000000000 -0.0003218161 -0.0000000000 -0.0545064722 STRESS TENSOR NL 0.0053126295 0.0000000000 -0.0000538869 0.0000000000 0.0053163456 0.0000000000 -0.0000538869 0.0000000000 0.0052818277 STRESS TENSOR EW 0.0514184633 0.0000000000 -0.0006480738 0.0000000000 0.0525529347 -0.0000000000 -0.0006480738 -0.0000000000 -0.0637842758 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000004599 0.0000000000 -0.0000003063 0.0000000000 0.0000028047 -0.0000000000 -0.0000003063 -0.0000000000 -0.0000024601 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000004599 0.0000000000 -0.0000003063 0.0000000000 0.0000028047 -0.0000000000 -0.0000003063 -0.0000000000 -0.0000024601 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.29738200 5.39586793 12.04812955 0.3028813 0.7500000 0.2693706 !ion 2 8.41387130 5.39586793 10.63308611 0.5917082 0.7500000 0.2378685 !ion 3 3.81086118 1.79862264 9.30820331 0.2684525 0.2500000 0.2081260 !ion 4 10.47495671 1.79862264 9.13300629 0.7362413 0.2500000 0.2044059 !ion 5 0.06257340 1.79862264 6.85830751 0.0050834 0.2500000 0.1532674 !ion 6 6.99019456 1.79862264 6.18362686 0.4913208 0.2500000 0.1383928 !ion 7 -0.00033328 5.39586793 4.20774073 0.0004004 0.7500000 0.0940322 !ion 8 7.13543863 5.39586793 3.60595185 0.5012570 0.7500000 0.0807927 !ion 9 3.37159350 5.39586793 1.29544376 0.2368097 0.7500000 0.0290486 !ion 10 10.88495520 5.39586793 1.28365296 0.7642317 0.7500000 0.0290050 !ion 11 9.88384937 1.79862264 32.68115710 0.6971187 0.2500000 0.7306294 !ion 12 5.76736007 1.79862264 34.09620054 0.4082918 0.2500000 0.7621315 !ion 13 10.37037019 5.39586793 35.42108334 0.7315475 0.7500000 0.7918740 !ion 14 3.70627466 5.39586793 35.59628036 0.2637587 0.7500000 0.7955941 !ion 15 -0.12678285 5.39586793 37.88964172 -0.0050834 0.7500000 0.8467326 !ion 16 7.19103681 5.39586793 38.54565979 0.5086792 0.7500000 0.8616072 !ion 17 -0.06387617 1.79862264 40.54020851 -0.0004004 0.2500000 0.9059678 !ion 18 7.04579274 1.79862264 41.12333480 0.4987430 0.2500000 0.9192073 !ion 19 10.80963787 1.79862264 43.43384289 0.7631903 0.2500000 0.9709514 !ion 20 3.29627617 1.79862264 43.44563369 0.2357683 0.2500000 0.9709950 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.06275693 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.012303 0.023071 0.030080 0.077423 0.088766 0.105181 ik = 2 0.036144 0.048985 0.055639 0.105224 0.106595 0.136551 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07700 3 1 2 15 m_ES_Vnonlocal_W 0.03200 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 36 3 4 11 betar_dot_Psi 0.02200 10 4 5 16 evolve_WFs_in_subspace 0.01500 2 5 6 26 m_Force_term_drv_of_flmt 0.01500 1 6 7 10 modified_gram_schmidt 0.01300 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00600 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 30 m_CD_wd_chgq 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.302881 0.750000 0.269371 4.2974 5.3959 12.0481 1 1 1 !** 2 0.591708 0.750000 0.237869 8.4139 5.3959 10.6331 1 1 1 !** 3 0.268453 0.250000 0.208126 3.8109 1.7986 9.3082 1 1 1 !** 4 0.736241 0.250000 0.204406 10.4750 1.7986 9.1330 1 1 1 !** 5 0.005083 0.250000 0.153267 0.0626 1.7986 6.8583 1 1 1 !** 6 0.491321 0.250000 0.138393 6.9902 1.7986 6.1836 1 1 1 !** 7 0.000400 0.750000 0.094032 -0.0003 5.3959 4.2077 1 1 1 !** 8 0.501257 0.750000 0.080793 7.1354 5.3959 3.6060 1 1 1 !** 9 0.236810 0.750000 0.029049 3.3716 5.3959 1.2954 1 1 1 !** 10 0.764232 0.750000 0.029005 10.8850 5.3959 1.2837 1 1 1 !** 11 0.697119 0.250000 0.730629 9.8838 1.7986 32.6812 1 1 1 !** 12 0.408292 0.250000 0.762131 5.7674 1.7986 34.0962 1 1 1 !** 13 0.731547 0.750000 0.791874 10.3704 5.3959 35.4211 1 1 1 !** 14 0.263759 0.750000 0.795594 3.7063 5.3959 35.5963 1 1 1 !** 15 -0.005083 0.750000 0.846733 -0.1268 5.3959 37.8896 1 1 1 !** 16 0.508679 0.750000 0.861607 7.1910 5.3959 38.5457 1 1 1 !** 17 -0.000400 0.250000 0.905968 -0.0639 1.7986 40.5402 1 1 1 !** 18 0.498743 0.250000 0.919207 7.0458 1.7986 41.1233 1 1 1 !** 19 0.763190 0.250000 0.970951 10.8096 1.7986 43.4338 1 1 1 !** 20 0.235768 0.250000 0.970995 3.2963 1.7986 43.4456 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2454408183 -0.0000000000 -0.0186625803 b_vector -0.0000000000 7.1944905752 -0.0000000000 c_vector -0.0642094466 0.0000000000 44.7479492307 -- stress tensor obtained from iteration_unit_cell 281 -- 0.0000004599 0.0000000000 -0.0000003063 0.0000000000 0.0000028047 -0.0000000000 -0.0000003063 -0.0000000000 -0.0000024601 -- current cps and pos -- 4.2973820024 5.3958679314 12.0481295468 0.3028813355 0.7500000000 0.2693706036 8.4138712989 5.3958679314 10.6330861062 0.5917082394 0.7500000000 0.2378685301 3.8108611840 1.7986226438 9.3082033113 0.2684525449 0.2500000000 0.2081260368 10.4749567096 1.7986226438 9.1330062904 0.7362412743 0.2500000000 0.2044059361 0.0625734001 1.7986226438 6.8583075113 0.0050833538 0.2500000000 0.1532674122 6.9901945591 1.7986226438 6.1836268585 0.4913207514 0.2500000000 0.1383928488 -0.0003332753 5.3958679314 4.2077407257 0.0004004425 0.7500000000 0.0940322020 7.1354386305 5.3958679314 3.6059518539 0.5012569547 0.7500000000 0.0807926769 3.3715934976 5.3958679314 1.2954437621 0.2368097086 0.7500000000 0.0290485545 10.8849552044 5.3958679314 1.2836529612 0.7642317103 0.7500000000 0.0290050275 9.8838493693 1.7986226438 32.6811571037 0.6971186645 0.2500000000 0.7306293964 5.7673600728 1.7986226438 34.0962005443 0.4082917606 0.2500000000 0.7621314699 10.3703701877 5.3958679314 35.4210833392 0.7315474551 0.7500000000 0.7918739632 3.7062746620 5.3958679314 35.5962803601 0.2637587257 0.7500000000 0.7955940639 -0.1267828467 5.3958679314 37.8896417195 -0.0050833538 0.7500000000 0.8467325878 7.1910368126 5.3958679314 38.5456597920 0.5086792486 0.7500000000 0.8616071512 -0.0638761713 1.7986226438 40.5402085050 -0.0004004425 0.2500000000 0.9059677980 7.0457927411 1.7986226438 41.1233347966 0.4987430453 0.2500000000 0.9192073231 10.8096378741 1.7986226438 43.4338428884 0.7631902914 0.2500000000 0.9709514455 3.2962761673 1.7986226438 43.4456336893 0.2357682897 0.2500000000 0.9709949725 -- max. stress : 0.0000028047 -- -- force acting on the unit cell -- a_vector 0.0000065576 -0.0000000000 -0.0000043181 b_vector 0.0000000000 0.0000201785 0.0000000000 c_vector -0.0000137379 0.0000000000 -0.0001100649 -- BFGS force acting on the unit cell -- a_vector -0.0024612134 -0.0000000000 -0.0001114746 b_vector 0.0000000000 0.0001410531 0.0000000000 c_vector -0.0003525935 0.0000000000 -0.0103116521 max: 0.0103116521 -- new lattice -- a_vector 14.2429796049 -0.0000000000 -0.0187740548 b_vector -0.0000000000 7.1946316283 -0.0000000000 c_vector -0.0645620401 0.0000000000 44.7376375786 -- new cps and pos -- 4.2965415684 5.3959737212 12.0453181273 0.3028813355 0.7500000000 0.2693706036 8.4123311078 5.3959737212 10.6305673282 0.5917082394 0.7500000000 0.2378685301 3.8101270811 1.7986579071 9.3060272623 0.2684525449 0.2500000000 0.2081260368 10.4730725905 1.7986579071 9.1308164553 0.7362412743 0.2500000000 0.2044059361 0.0625068478 1.7986579071 6.8567265044 0.0050833538 0.2500000000 0.1532674122 6.9889365174 1.7986579071 6.1821450298 0.4913207514 0.2500000000 0.1383928488 -0.0003674160 5.3959737212 4.2067710537 0.0004004425 0.7500000000 0.0940322020 7.1341764432 5.3959737212 3.6050628705 0.5012569547 0.7500000000 0.0807926769 3.3710004161 5.3959737212 1.2951178253 0.2368097086 0.7500000000 0.0290485545 10.8830640401 5.3959737212 1.2832686790 0.7642317103 0.7500000000 0.0290050275 9.8818759963 1.7986579071 32.6735453965 0.6971186645 0.2500000000 0.7306293964 5.7660864570 1.7986579071 34.0882961956 0.4082917606 0.2500000000 0.7621314699 10.3682904837 5.3959737212 35.4128362614 0.7315474551 0.7500000000 0.7918739632 3.7053449742 5.3959737212 35.5880470685 0.2637587257 0.7500000000 0.7955940639 -0.1270688879 5.3959737212 37.8809110742 -0.0050833538 0.7500000000 0.8467325878 7.1894810473 5.3959737212 38.5367184940 0.5086792486 0.7500000000 0.8616071512 -0.0641946241 1.7986579071 40.5308665249 -0.0004004425 0.2500000000 0.9059677980 7.0442411215 1.7986579071 41.1138006533 0.4987430453 0.2500000000 0.9192073231 10.8074171487 1.7986579071 43.4237456985 0.7631902914 0.2500000000 0.9709514455 3.2953535247 1.7986579071 43.4355948447 0.2357682897 0.2500000000 0.9709949725 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4411 0.0000 0.0002 14.2430 -0.0000 -0.0646 0.0000 0.8733 0.0000 -0.0000 7.1946 0.0000 0.0006 -0.0000 0.1404 -0.0188 -0.0000 44.7376 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.24299 a2= 7.19463 a3= 44.73768 a.u. a = 90.00000 b = 90.15821 g = 90.00000 deg. axis angle 19.57237 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4411 0.0000 0.0002 14.2430 -0.0000 -0.0646 0.0000 0.8733 0.0000 -0.0000 7.1946 0.0000 0.0006 -0.0000 0.1404 -0.0188 -0.0000 44.7376 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.296541568 5.395973721 12.045318127 0.000000000 2 8.412331108 5.395973721 10.630567328 0.000000000 3 3.810127081 1.798657907 9.306027262 0.000000000 4 10.473072591 1.798657907 9.130816455 0.000000000 5 0.062506848 1.798657907 6.856726504 0.000000000 6 6.988936517 1.798657907 6.182145030 0.000000000 7 -0.000367416 5.395973721 4.206771054 0.000000000 8 7.134176443 5.395973721 3.605062871 0.000000000 9 3.371000416 5.395973721 1.295117825 0.000000000 10 10.883064040 5.395973721 1.283268679 0.000000000 11 9.881875996 1.798657907 32.673545396 0.000000000 12 5.766086457 1.798657907 34.088296196 0.000000000 13 10.368290484 5.395973721 35.412836261 0.000000000 14 3.705344974 5.395973721 35.588047068 0.000000000 15 -0.127068888 5.395973721 37.880911074 0.000000000 16 7.189481047 5.395973721 38.536718494 0.000000000 17 -0.064194624 1.798657907 40.530866525 0.000000000 18 7.044241122 1.798657907 41.113800653 0.000000000 19 10.807417149 1.798657907 43.423745699 0.000000000 20 3.295353525 1.798657907 43.435594845 0.000000000 === Symmetrized internal coordinates === 1 0.302881335 0.750000000 0.269370604 2 0.591708239 0.750000000 0.237868530 3 0.268452545 0.250000000 0.208126037 4 0.736241274 0.250000000 0.204405936 5 0.005083354 0.250000000 0.153267412 6 0.491320751 0.250000000 0.138392849 7 0.000400443 0.750000000 0.094032202 8 0.501256955 0.750000000 0.080792677 9 0.236809709 0.750000000 0.029048555 10 0.764231710 0.750000000 0.029005027 11 0.697118665 0.250000000 0.730629396 12 0.408291761 0.250000000 0.762131470 13 0.731547455 0.750000000 0.791873963 14 0.263758726 0.750000000 0.795594064 15 -0.005083354 0.750000000 0.846732588 16 0.508679249 0.750000000 0.861607151 17 -0.000400443 0.250000000 0.905967798 18 0.498743045 0.250000000 0.919207323 19 0.763190291 0.250000000 0.970951445 20 0.235768290 0.250000000 0.970994973 === Lattice parameters === a ,b ,c = 14.24299198 7.19463163 44.73768416 Bohr alpha,beta,gamma = 90.00000000 90.15820803 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 3.5973 0.0000 1.0000 0.0000 0.5000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 3.5973 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 57 KNXP,KNYP,KNZP = 19 10 57 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 57 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 4971 39611 39611 !pwBS kgp_reduced = 39611 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 39611 !kgp = 39611 !kgp_reduced = 39611 !|| ista_kngp, iend_kngp = 1, 1981, mp_kngp = 1981, kngp = 39611 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 771 n_rGpv = 19 10 57 mmdim = 38 20 114 !pwBS: g_list size = 38 20 114 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 228781440 145345536 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 202323200 235747072 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3275 0.0701 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1092 0.0701 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 4982 4982 6163 !# JJT(=sum(iba)) = 9915 MEAN GRV = 3.99980457 !# pwbs kg_gamma = 0 ! iba( 1) = 4933, nbase( 4933, 1) = 6163 ! iba( 2) = 4982, nbase( 4982, 2) = 5625 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 1981, mp_kgpm = 1981, kgpm = 39611 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4933 <> !|| ik = 2 iba( 2) = 4982 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002082706835 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2082706835D-02 alf = 2.166667 aamin = 13.000000 ! kg = 39611 newldg = 13177 Ewald sum = 0.184272727723D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 14 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.85500 1 1 2 8 m_XC_cal_potential 0.08900 4 2 3 13 m_ES_WF_in_Rspace(1) 0.03500 42 3 4 15 m_ES_Vnonlocal_W 0.03200 8 4 5 11 betar_dot_Psi 0.02600 12 5 6 2 m_PP_vanderbilt_type 0.01900 2 6 7 10 modified_gram_schmidt 0.01700 4 7 8 16 evolve_WFs_in_subspace 0.01500 2 8 9 26 m_Force_term_drv_of_flmt 0.01500 1 9 10 4 m_PP_local_part 0.01200 1 10 11 12 energy_eigen_values 0.01200 4 11 12 22 m_CD_softpart 0.00700 1 12 13 25 m_CD_mix_pulay 0.00100 1 13 14 30 m_CD_wd_chgq 0.00100 1 14 <> ---- iteration(total, unitcell, ionic, elelctronic) = 10547 282 1 1 ---- TOTAL ENERGY FOR 10547 -TH ITER= -49.189332290648 edel = 0.294159D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.518688354278 HA= 197.403899826650 XC= -22.013236822278 LO= -477.945696841888 NL= 17.574428821983 EW= 184.272727723033 PC= 0.000000000000 EN= -0.000143352426 PHYSICALLY CORRECT ENERGY = -49.189260614435 ### Warning(4202): Number of <> = 1458, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines (10547) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05700 22.35 6 1 2 17 decide_correction_vector 0.05400 21.18 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04000 15.69 54 3 4 15 m_ES_Vnonlocal_W 0.04000 15.69 8 4 5 20 prepare_Hloc_phi 0.04000 15.69 6 5 6 11 betar_dot_Psi 0.03000 11.76 10 6 7 8 m_XC_cal_potential 0.02300 9.02 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.10 2 8 9 22 m_CD_softpart 0.00700 2.75 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.35 6 10 Total cputime of ( 10547 )-th iteration 0.25500 / 2287.390 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10548 282 1 2 ---- TOTAL ENERGY FOR 10548 -TH ITER= -76.036473667561 edel = -0.268471D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.768778607955 HA= 280.209102459577 XC= -24.296237929938 LO= -569.785470568248 NL= 20.794626040059 EW= 184.272727723033 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 97, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10549 282 1 3 ---- TOTAL ENERGY FOR 10549 -TH ITER= -77.691114494707 edel = -0.165464D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.696694791002 HA= 278.307039597576 XC= -24.399425163866 LO= -567.230823322469 NL= 19.662671975047 EW= 184.272727723033 PC= 0.000000000000 EN= -0.000000095031 PHYSICALLY CORRECT ENERGY = -77.691114447192 ---- iteration(total, unitcell, ionic, elelctronic) = 10550 282 1 4 ---- TOTAL ENERGY FOR 10550 -TH ITER= -78.146644698664 edel = -0.455530D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.223946944567 HA= 275.264816054912 XC= -24.278527598961 LO= -563.529959400220 NL= 18.900351578005 EW= 184.272727723033 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10551 282 1 5 ---- TOTAL ENERGY FOR 10551 -TH ITER= -78.437226493709 edel = -0.290582D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.360869948002 HA= 270.145088608068 XC= -23.970952644882 LO= -556.916859076023 NL= 17.671898948093 EW= 184.272727723033 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10552 282 1 6 ---- TOTAL ENERGY FOR 10552 -TH ITER= -78.474337557297 edel = -0.371111D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.348017842388 HA= 269.298900002448 XC= -23.965136286078 LO= -556.042275827730 NL= 17.613428988642 EW= 184.272727723033 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10553 282 1 7 ---- TOTAL ENERGY FOR 10553 -TH ITER= -78.517563484326 edel = -0.432259D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.300127498281 HA= 267.757213146596 XC= -23.948287271389 LO= -554.370608735315 NL= 17.471264154468 EW= 184.272727723033 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10554 282 1 8 ---- TOTAL ENERGY FOR 10554 -TH ITER= -78.522356822248 edel = -0.479334D-02 : SOLVER = SUBMAT + PKOSUGI KI= 30.296646255227 HA= 267.563318114354 XC= -23.946505459747 LO= -554.172664866398 NL= 17.464121411285 EW= 184.272727723033 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10555 282 1 9 ---- TOTAL ENERGY FOR 10555 -TH ITER= -78.518627654036 edel = 0.372917D-02 : SOLVER = SUBMAT + RMM3 KI= 30.289744336746 HA= 267.765634407608 XC= -23.943115340998 LO= -554.374665035603 NL= 17.471046255177 EW= 184.272727723033 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines (10555) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.32 8 1 2 11 betar_dot_Psi 0.02800 17.72 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02600 16.46 36 3 4 8 m_XC_cal_potential 0.02300 14.56 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.23 2 5 6 22 m_CD_softpart 0.00700 4.43 1 6 7 12 energy_eigen_values 0.00600 3.80 2 7 8 10 modified_gram_schmidt 0.00400 2.53 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 10 25 m_CD_mix_pulay 0.00100 0.63 1 10 Total cputime of ( 10555 )-th iteration 0.15800 / 2289.353 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10556 282 1 10 ---- TOTAL ENERGY FOR 10556 -TH ITER= -78.438898998495 edel = 0.797287D-01 : SOLVER = SUBMAT + RMM3 KI= 30.259743492369 HA= 269.497526086881 XC= -23.928672621388 LO= -556.020080872205 NL= 17.479857192814 EW= 184.272727723033 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 8, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10557 282 1 11 ---- TOTAL ENERGY FOR 10557 -TH ITER= -78.351957180895 edel = 0.869418D-01 : SOLVER = SUBMAT + RMM3 KI= 30.222946357760 HA= 270.702959210804 XC= -23.911186023731 LO= -557.106462260801 NL= 17.467057812040 EW= 184.272727723033 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1325, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10558 282 1 12 ---- TOTAL ENERGY FOR 10558 -TH ITER= -78.314250965845 edel = 0.377062D-01 : SOLVER = SUBMAT + RMM3 KI= 30.204235298717 HA= 271.211825223447 XC= -23.904638619365 LO= -557.565355653780 NL= 17.466955062104 EW= 184.272727723033 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3049, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10559 282 1 13 ---- TOTAL ENERGY FOR 10559 -TH ITER= -78.327242858982 edel = -0.129919D-01 : SOLVER = SUBMAT + RMM3 KI= 30.203966643627 HA= 270.911263039689 XC= -23.904161993828 LO= -557.279586109967 NL= 17.468547838464 EW= 184.272727723033 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2627, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10560 282 1 14 ---- TOTAL ENERGY FOR 10560 -TH ITER= -78.421768171031 edel = -0.945253D-01 : SOLVER = SUBMAT + RMM3 KI= 30.187835101654 HA= 269.096328024854 XC= -23.899623628573 LO= -555.533340506717 NL= 17.454305114718 EW= 184.272727723033 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3653, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10561 282 1 15 ---- TOTAL ENERGY FOR 10561 -TH ITER= -78.478626598347 edel = -0.568584D-01 : SOLVER = SUBMAT + RMM3 KI= 30.160939086001 HA= 267.550438398793 XC= -23.889506878038 LO= -554.007573068978 NL= 17.434348140842 EW= 184.272727723033 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2334, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10562 282 1 16 ---- TOTAL ENERGY FOR 10562 -TH ITER= -78.511201545816 edel = -0.325749D-01 : SOLVER = SUBMAT + RMM3 KI= 30.137912402928 HA= 266.448029477103 XC= -23.881945530923 LO= -552.908045398267 NL= 17.420119780310 EW= 184.272727723033 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1327, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10563 282 1 17 ---- TOTAL ENERGY FOR 10563 -TH ITER= -78.539282310999 edel = -0.280808D-01 : SOLVER = SUBMAT + RMM3 KI= 30.117737328706 HA= 265.313605744473 XC= -23.875197531852 LO= -551.775186243957 NL= 17.407030668599 EW= 184.272727723033 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10564 282 1 18 ---- TOTAL ENERGY FOR 10564 -TH ITER= -78.560148324527 edel = -0.208660D-01 : SOLVER = SUBMAT + RMM3 KI= 30.105770746207 HA= 264.430561201488 XC= -23.871537501155 LO= -550.900599247117 NL= 17.402928753015 EW= 184.272727723033 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10565 282 1 19 ---- TOTAL ENERGY FOR 10565 -TH ITER= -78.573085742871 edel = -0.129374D-01 : SOLVER = SUBMAT + RMM3 KI= 30.094713962999 HA= 263.747506383138 XC= -23.867641725300 LO= -550.216888283408 NL= 17.396496196667 EW= 184.272727723033 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10566 282 1 20 ---- TOTAL ENERGY FOR 10566 -TH ITER= -78.579645103726 edel = -0.655936D-02 : SOLVER = SUBMAT + RMM3 KI= 30.090586134154 HA= 263.379580571487 XC= -23.866402064402 LO= -549.850561409997 NL= 17.394423941999 EW= 184.272727723033 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10567 282 1 21 ---- TOTAL ENERGY FOR 10567 -TH ITER= -78.584436718316 edel = -0.479161D-02 : SOLVER = SUBMAT + RMM3 KI= 30.085950476967 HA= 263.085801829229 XC= -23.864787635934 LO= -549.555596622507 NL= 17.391467510896 EW= 184.272727723033 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10568 282 1 22 ---- TOTAL ENERGY FOR 10568 -TH ITER= -78.598824750004 edel = -0.143880D-01 : SOLVER = SUBMAT + RMM3 KI= 30.071388376995 HA= 261.947462529546 XC= -23.859901680052 LO= -548.411321888459 NL= 17.380820188933 EW= 184.272727723033 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10569 282 1 23 ---- TOTAL ENERGY FOR 10569 -TH ITER= -78.601241070157 edel = -0.241632D-02 : SOLVER = SUBMAT + RMM3 KI= 30.067593596171 HA= 261.602349863378 XC= -23.858514808461 LO= -548.065609460962 NL= 17.380212016683 EW= 184.272727723033 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10570 282 1 24 ---- TOTAL ENERGY FOR 10570 -TH ITER= -78.604148652742 edel = -0.290758D-02 : SOLVER = SUBMAT + RMM3 KI= 30.059988505488 HA= 261.046087790278 XC= -23.855968729239 LO= -547.502181812429 NL= 17.375197870127 EW= 184.272727723033 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10571 282 1 25 ---- TOTAL ENERGY FOR 10571 -TH ITER= -78.604758759143 edel = -0.610106D-03 : SOLVER = SUBMAT + RMM3 KI= 30.056627084080 HA= 260.808519574752 XC= -23.854759125915 LO= -547.261655503271 NL= 17.373781488177 EW= 184.272727723033 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10572 282 1 26 ---- TOTAL ENERGY FOR 10572 -TH ITER= -78.604877413729 edel = -0.118655D-03 : SOLVER = SUBMAT + RMM3 KI= 30.056004128636 HA= 260.728384132971 XC= -23.854570919848 LO= -547.181930892988 NL= 17.374508414468 EW= 184.272727723033 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10573 282 1 27 ---- TOTAL ENERGY FOR 10573 -TH ITER= -78.605025850660 edel = -0.148437D-03 : SOLVER = SUBMAT + RMM3 KI= 30.054621685884 HA= 260.617179652794 XC= -23.854017799191 LO= -547.069545605319 NL= 17.374008492140 EW= 184.272727723033 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10574 282 1 28 ---- TOTAL ENERGY FOR 10574 -TH ITER= -78.605120141210 edel = -0.942906D-04 : SOLVER = SUBMAT + RMM3 KI= 30.054313543349 HA= 260.539108012296 XC= -23.853925855295 LO= -546.991139409150 NL= 17.373795844557 EW= 184.272727723033 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10575 282 1 29 ---- TOTAL ENERGY FOR 10575 -TH ITER= -78.605179768021 edel = -0.596268D-04 : SOLVER = SUBMAT + RMM3 KI= 30.053380927799 HA= 260.447858385039 XC= -23.853571443120 LO= -546.898780314114 NL= 17.373204953341 EW= 184.272727723033 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10576 282 1 30 ---- TOTAL ENERGY FOR 10576 -TH ITER= -78.605195534148 edel = -0.157661D-04 : SOLVER = SUBMAT + RMM3 KI= 30.053014726101 HA= 260.387544264205 XC= -23.853440158041 LO= -546.838032642660 NL= 17.372990553213 EW= 184.272727723033 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10577 282 1 31 ---- TOTAL ENERGY FOR 10577 -TH ITER= -78.605197321940 edel = -0.178779D-05 : SOLVER = SUBMAT + RMM3 KI= 30.052793799175 HA= 260.367508254108 XC= -23.853354301340 LO= -546.817784021747 NL= 17.372911224831 EW= 184.272727723033 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10578 282 1 32 ---- TOTAL ENERGY FOR 10578 -TH ITER= -78.605196716219 edel = 0.605721D-06 : SOLVER = SUBMAT + RMM3 KI= 30.052678419000 HA= 260.354070759809 XC= -23.853313615786 LO= -546.804169432459 NL= 17.372809430185 EW= 184.272727723033 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10579 282 1 33 ---- TOTAL ENERGY FOR 10579 -TH ITER= -78.605197934628 edel = -0.121841D-05 : SOLVER = SUBMAT + RMM3 KI= 30.052523376956 HA= 260.359676649903 XC= -23.853256644023 LO= -546.809610669802 NL= 17.372741629306 EW= 184.272727723033 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines (10579) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 22.99 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03300 18.97 36 2 3 11 betar_dot_Psi 0.03200 18.39 10 3 4 8 m_XC_cal_potential 0.02900 16.67 2 4 5 16 evolve_WFs_in_subspace 0.01300 7.47 2 5 6 22 m_CD_softpart 0.01100 6.32 1 6 7 12 energy_eigen_values 0.00600 3.45 2 7 8 10 modified_gram_schmidt 0.00300 1.72 2 8 9 23 m_CD_hardpart 0.00100 0.57 1 9 10 25 m_CD_mix_pulay 0.00100 0.57 1 10 Total cputime of ( 10579 )-th iteration 0.17400 / 2293.183 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10580 282 1 34 ---- TOTAL ENERGY FOR 10580 -TH ITER= -78.605197975437 edel = -0.408096D-07 : SOLVER = SUBMAT + RMM3 KI= 30.052467564933 HA= 260.358031176351 XC= -23.853236033613 LO= -546.807903933202 NL= 17.372715527060 EW= 184.272727723033 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines (10580) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 24.84 8 1 2 11 betar_dot_Psi 0.03000 18.63 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02400 14.91 36 3 4 8 m_XC_cal_potential 0.02400 14.91 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.07 2 5 6 22 m_CD_softpart 0.00700 4.35 1 6 7 12 energy_eigen_values 0.00400 2.48 2 7 8 10 modified_gram_schmidt 0.00300 1.86 2 8 9 25 m_CD_mix_pulay 0.00100 0.62 1 9 Total cputime of ( 10580 )-th iteration 0.16100 / 2293.344 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10581 282 1 35 ---- TOTAL ENERGY FOR 10581 -TH ITER= -78.605198066608 edel = -0.911705D-07 : SOLVER = SUBMAT + RMM3 KI= 30.052452615292 HA= 260.358422792034 XC= -23.853230819996 LO= -546.808287353000 NL= 17.372716976030 EW= 184.272727723033 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10582 282 1 36 ---- TOTAL ENERGY FOR 10582 -TH ITER= -78.605198370499 edel = -0.303891D-06 : SOLVER = SUBMAT + RMM3 KI= 30.052485720525 HA= 260.363176065215 XC= -23.853243446503 LO= -546.813093958401 NL= 17.372749525633 EW= 184.272727723033 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10583 282 1 37 ---- TOTAL ENERGY FOR 10583 -TH ITER= -78.605198523575 edel = -0.153076D-06 : SOLVER = SUBMAT + RMM3 KI= 30.052520125950 HA= 260.367311470536 XC= -23.853256342799 LO= -546.817273960560 NL= 17.372772460265 EW= 184.272727723033 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10584 282 1 38 ---- TOTAL ENERGY FOR 10584 -TH ITER= -78.605198577249 edel = -0.536734D-07 : SOLVER = SUBMAT + RMM3 KI= 30.052559403066 HA= 260.371193763072 XC= -23.853271086111 LO= -546.821203034235 NL= 17.372794653927 EW= 184.272727723033 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10585 282 1 39 ---- TOTAL ENERGY FOR 10585 -TH ITER= -78.605198589433 edel = -0.121845D-07 : SOLVER = SUBMAT + RMM3 KI= 30.052560786826 HA= 260.372320483393 XC= -23.853271347325 LO= -546.822329083351 NL= 17.372792847991 EW= 184.272727723033 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10586 282 1 40 ---- TOTAL ENERGY FOR 10586 -TH ITER= -78.605198592031 edel = -0.259757D-08 : SOLVER = SUBMAT + RMM3 KI= 30.052554477145 HA= 260.372136711688 XC= -23.853268900503 LO= -546.822138521575 NL= 17.372789918181 EW= 184.272727723033 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines (10586) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03900 22.29 8 1 2 11 betar_dot_Psi 0.03600 20.57 10 2 3 13 m_ES_WF_in_Rspace(1) 0.03100 17.71 36 3 4 8 m_XC_cal_potential 0.02400 13.71 2 4 5 16 evolve_WFs_in_subspace 0.02100 12.00 2 5 6 22 m_CD_softpart 0.00700 4.00 1 6 7 12 energy_eigen_values 0.00600 3.43 2 7 8 10 modified_gram_schmidt 0.00300 1.71 2 8 9 25 m_CD_mix_pulay 0.00200 1.14 1 9 Total cputime of ( 10586 )-th iteration 0.17500 / 2294.319 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10587 282 1 41 ---- TOTAL ENERGY FOR 10587 -TH ITER= -78.605198593389 edel = -0.135773D-08 : SOLVER = SUBMAT + RMM3 KI= 30.052548127315 HA= 260.371779020928 XC= -23.853266465736 LO= -546.821774009625 NL= 17.372787010695 EW= 184.272727723033 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1358D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.101650595952D-02 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 10587 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.296542 5.395974 12.045318 -0.000189 0.000000 0.000999 0.001017 !forc 2 11 9.881876 1.798658 32.673545 0.000189 0.000000 -0.000999 0.001017 !forc 3 2 8.412331 5.395974 10.630567 0.000007 0.000000 0.000879 0.000879 !forc 4 12 5.766086 1.798658 34.088296 -0.000007 0.000000 -0.000879 0.000879 !forc 5 3 3.810127 1.798658 9.306027 -0.000004 0.000000 0.000763 0.000763 !forc 6 13 10.368290 5.395974 35.412836 0.000004 0.000000 -0.000763 0.000763 !forc 7 4 10.473073 1.798658 9.130816 0.000043 0.000000 0.000729 0.000730 !forc 8 14 3.705345 5.395974 35.588047 -0.000043 0.000000 -0.000729 0.000730 !forc 9 6 6.988937 1.798658 6.182145 0.000020 0.000000 0.000470 0.000471 !forc 10 16 7.189481 5.395974 38.536718 -0.000020 0.000000 -0.000470 0.000471 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 39611 newldg = 13177 Ewald sum = 0.184078636009D+03 << CPU Time Consumption -- TOP 10 Subroutines (10587) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03800 18.45 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03600 17.48 42 2 3 8 m_XC_cal_potential 0.03500 16.99 3 3 4 11 betar_dot_Psi 0.03500 16.99 12 4 5 26 m_Force_term_drv_of_flmt 0.01500 7.28 1 5 6 16 evolve_WFs_in_subspace 0.01300 6.31 2 6 7 12 energy_eigen_values 0.01100 5.34 4 7 8 22 m_CD_softpart 0.00700 3.40 1 8 9 10 modified_gram_schmidt 0.00600 2.91 4 9 10 23 m_CD_hardpart 0.00100 0.49 1 10 Total cputime of ( 10587 )-th iteration 0.20600 / 2294.525 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10588 282 2 1 ---- TOTAL ENERGY FOR 10588 -TH ITER= -78.605222806187 edel = -0.242128D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.048840653277 HA= 260.178568547885 XC= -23.851743001805 LO= -546.431102128312 NL= 17.371577114105 EW= 184.078636008663 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines (10588) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05700 22.27 6 1 2 17 decide_correction_vector 0.05500 21.48 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04100 16.02 54 3 4 15 m_ES_Vnonlocal_W 0.04100 16.02 8 4 5 20 prepare_Hloc_phi 0.03800 14.84 6 5 6 11 betar_dot_Psi 0.03000 11.72 10 6 7 8 m_XC_cal_potential 0.02300 8.98 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.08 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00800 3.12 6 9 10 22 m_CD_softpart 0.00800 3.12 1 10 Total cputime of ( 10588 )-th iteration 0.25600 / 2294.781 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10589 282 2 2 ---- TOTAL ENERGY FOR 10589 -TH ITER= -78.605222858618 edel = -0.524315D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.048756905103 HA= 260.170405963909 XC= -23.851715751040 LO= -546.423035095690 NL= 17.371729110436 EW= 184.078636008663 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10590 282 2 3 ---- TOTAL ENERGY FOR 10590 -TH ITER= -78.605222964100 edel = -0.105482D-06 : SOLVER = SUBMAT + RMM3 KI= 30.048827790734 HA= 260.172584638504 XC= -23.851744427643 LO= -546.425309430551 NL= 17.371782456193 EW= 184.078636008663 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 8 Subroutines (10590) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.32 8 1 2 11 betar_dot_Psi 0.03000 18.99 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02500 15.82 36 3 4 8 m_XC_cal_potential 0.02400 15.19 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.23 2 5 6 22 m_CD_softpart 0.00700 4.43 1 6 7 10 modified_gram_schmidt 0.00400 2.53 2 7 8 12 energy_eigen_values 0.00400 2.53 2 8 Total cputime of ( 10590 )-th iteration 0.15800 / 2295.195 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10591 282 2 4 ---- TOTAL ENERGY FOR 10591 -TH ITER= -78.605223037271 edel = -0.731707D-07 : SOLVER = SUBMAT + RMM3 KI= 30.048887992765 HA= 260.175222902562 XC= -23.851765556691 LO= -546.428014277955 NL= 17.371809893385 EW= 184.078636008663 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10592 282 2 5 ---- TOTAL ENERGY FOR 10592 -TH ITER= -78.605223089645 edel = -0.523739D-07 : SOLVER = SUBMAT + RMM3 KI= 30.048979820319 HA= 260.179986209355 XC= -23.851799233095 LO= -546.432898901809 NL= 17.371873006921 EW= 184.078636008663 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10593 282 2 6 ---- TOTAL ENERGY FOR 10593 -TH ITER= -78.605223091788 edel = -0.214332D-08 : SOLVER = SUBMAT + RMM3 KI= 30.048979190540 HA= 260.179970771798 XC= -23.851798147827 LO= -546.432884665031 NL= 17.371873750069 EW= 184.078636008663 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10594 282 2 7 ---- TOTAL ENERGY FOR 10594 -TH ITER= -78.605223092190 edel = -0.402238D-09 : SOLVER = SUBMAT + RMM3 KI= 30.048983899249 HA= 260.180150915485 XC= -23.851799455004 LO= -546.433074908243 NL= 17.371880447660 EW= 184.078636008663 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.4022D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.943948481468D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 10594 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.295880 5.395974 12.048814 -0.000133 0.000000 0.000935 0.000944 !forc 2 11 9.882538 1.798658 32.670050 0.000133 0.000000 -0.000935 0.000944 !forc 3 2 8.412356 5.395974 10.633644 -0.000038 0.000000 0.000855 0.000856 !forc 4 12 5.766062 1.798658 34.085220 0.000038 0.000000 -0.000855 0.000856 !forc 5 3 3.810114 1.798658 9.308699 0.000016 0.000000 0.000715 0.000716 !forc 6 13 10.368303 5.395974 35.410165 -0.000016 0.000000 -0.000715 0.000716 !forc 7 4 10.473223 1.798658 9.133368 0.000016 0.000000 0.000680 0.000680 !forc 8 14 3.705194 5.395974 35.585495 -0.000016 0.000000 -0.000680 0.000680 !forc 9 6 6.989006 1.798658 6.183790 0.000014 0.000000 0.000525 0.000525 !forc 10 16 7.189412 5.395974 38.535073 -0.000014 0.000000 -0.000525 0.000525 STRESS TENSOR KI 0.0043410021 -0.0000000000 0.0000093023 -0.0000000000 0.0043574332 -0.0000000000 0.0000093023 -0.0000000000 0.0044108239 STRESS TENSOR G1 -0.0004306484 0.0000000000 -0.0000046209 0.0000000000 -0.0004289469 0.0000000000 -0.0000046209 0.0000000000 -0.0004408206 STRESS TENSOR G2 0.0003051984 -0.0000000000 0.0000030635 -0.0000000000 0.0003051193 -0.0000000000 0.0000030635 -0.0000000000 0.0003113153 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014685150 0.0000000000 -0.0000000000 0.0000000000 -0.0014685150 0.0000000000 -0.0000000000 0.0000000000 -0.0014685150 STRESS TENSOR XC -0.0015939650 0.0000000000 -0.0000015575 0.0000000000 -0.0015923425 0.0000000000 -0.0000015575 0.0000000000 -0.0015980202 STRESS TENSOR LO -0.1146541599 0.0000000000 0.0010177363 0.0000000000 -0.1166348833 0.0000000000 0.0010177363 0.0000000000 0.1101413411 STRESS TENSOR HA 0.0552032071 -0.0000000000 -0.0003226828 -0.0000000000 0.0560305166 -0.0000000000 -0.0003226828 -0.0000000000 -0.0544803277 STRESS TENSOR NL 0.0053148222 -0.0000000000 -0.0000539132 -0.0000000000 0.0053184243 -0.0000000000 -0.0000539132 -0.0000000000 0.0052841119 STRESS TENSOR EW 0.0513900428 -0.0000000000 -0.0006491803 -0.0000000000 0.0525236303 -0.0000000000 -0.0006491803 -0.0000000000 -0.0637603261 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000009493 -0.0000000000 -0.0000002952 -0.0000000000 0.0000027785 0.0000000000 -0.0000002952 0.0000000000 -0.0000023972 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000009493 -0.0000000000 -0.0000002952 -0.0000000000 0.0000027785 0.0000000000 -0.0000002952 0.0000000000 -0.0000023972 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.29587979 5.39597372 12.04881381 0.3028352 0.7500000 0.2694487 !ion 2 8.41235584 5.39597372 10.63364389 0.5917103 0.7500000 0.2379373 !ion 3 3.81011419 1.79865791 9.30869854 0.2684519 0.2500000 0.2081857 !ion 4 10.47322335 1.79865791 9.13336839 0.7362521 0.2500000 0.2044630 !ion 5 0.06258164 1.79865791 6.85827951 0.0050888 0.2500000 0.1533021 !ion 6 6.98900563 1.79865791 6.18379045 0.4913258 0.2500000 0.1384296 !ion 7 -0.00032530 5.39597372 4.20791965 0.0004035 0.7500000 0.0940579 !ion 8 7.13415896 5.39597372 3.60625037 0.5012558 0.7500000 0.0808192 !ion 9 3.37094562 5.39597372 1.29528256 0.2368059 0.7500000 0.0290522 !ion 10 10.88306158 5.39597372 1.28351540 0.7642316 0.7500000 0.0290105 !ion 11 9.88253778 1.79865791 32.67004972 0.6971648 0.2500000 0.7305513 !ion 12 5.76606172 1.79865791 34.08521963 0.4082897 0.2500000 0.7620627 !ion 13 10.36830338 5.39597372 35.41016498 0.7315481 0.7500000 0.7918143 !ion 14 3.70519422 5.39597372 35.58549513 0.2637479 0.7500000 0.7955370 !ion 15 -0.12714368 5.39597372 37.87935807 -0.0050888 0.7500000 0.8466979 !ion 16 7.18941194 5.39597372 38.53507307 0.5086742 0.7500000 0.8615704 !ion 17 -0.06423674 1.79865791 40.52971793 -0.0004035 0.2500000 0.9059421 !ion 18 7.04425861 1.79865791 41.11261316 0.4987442 0.2500000 0.9191808 !ion 19 10.80747195 1.79865791 43.42358096 0.7631941 0.2500000 0.9709478 !ion 20 3.29535599 1.79865791 43.43534813 0.2357684 0.2500000 0.9709895 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.06116609 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.012412 0.023144 0.030156 0.077512 0.088857 0.105263 ik = 2 0.036241 0.049057 0.055715 0.105306 0.106677 0.136633 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.04000 8 2 3 11 betar_dot_Psi 0.02900 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02800 36 4 5 26 m_Force_term_drv_of_flmt 0.01500 1 5 6 16 evolve_WFs_in_subspace 0.01300 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00500 2 8 9 10 modified_gram_schmidt 0.00400 2 9 10 23 m_CD_hardpart 0.00100 1 10 11 28 m_Force_term_Elocal_and_Epc 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.302835 0.750000 0.269449 4.2959 5.3960 12.0488 1 1 1 !** 2 0.591710 0.750000 0.237937 8.4124 5.3960 10.6336 1 1 1 !** 3 0.268452 0.250000 0.208186 3.8101 1.7987 9.3087 1 1 1 !** 4 0.736252 0.250000 0.204463 10.4732 1.7987 9.1334 1 1 1 !** 5 0.005089 0.250000 0.153302 0.0626 1.7987 6.8583 1 1 1 !** 6 0.491326 0.250000 0.138430 6.9890 1.7987 6.1838 1 1 1 !** 7 0.000404 0.750000 0.094058 -0.0003 5.3960 4.2079 1 1 1 !** 8 0.501256 0.750000 0.080819 7.1342 5.3960 3.6063 1 1 1 !** 9 0.236806 0.750000 0.029052 3.3709 5.3960 1.2953 1 1 1 !** 10 0.764232 0.750000 0.029011 10.8831 5.3960 1.2835 1 1 1 !** 11 0.697165 0.250000 0.730551 9.8825 1.7987 32.6700 1 1 1 !** 12 0.408290 0.250000 0.762063 5.7661 1.7987 34.0852 1 1 1 !** 13 0.731548 0.750000 0.791814 10.3683 5.3960 35.4102 1 1 1 !** 14 0.263748 0.750000 0.795537 3.7052 5.3960 35.5855 1 1 1 !** 15 -0.005089 0.750000 0.846698 -0.1271 5.3960 37.8794 1 1 1 !** 16 0.508674 0.750000 0.861570 7.1894 5.3960 38.5351 1 1 1 !** 17 -0.000404 0.250000 0.905942 -0.0642 1.7987 40.5297 1 1 1 !** 18 0.498744 0.250000 0.919181 7.0443 1.7987 41.1126 1 1 1 !** 19 0.763194 0.250000 0.970948 10.8075 1.7987 43.4236 1 1 1 !** 20 0.235768 0.250000 0.970989 3.2954 1.7987 43.4353 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2429796049 -0.0000000000 -0.0187740548 b_vector -0.0000000000 7.1946316283 -0.0000000000 c_vector -0.0645620401 0.0000000000 44.7376375786 -- stress tensor obtained from iteration_unit_cell 282 -- 0.0000009493 -0.0000000000 -0.0000002952 -0.0000000000 0.0000027785 0.0000000000 -0.0000002952 0.0000000000 -0.0000023972 -- current cps and pos -- 4.2958797876 5.3959737212 12.0488138074 0.3028352259 0.7500000000 0.2694487216 8.4123558398 5.3959737212 10.6336438920 0.5917102875 0.7500000000 0.2379373000 3.8101141876 1.7986579071 9.3086985413 0.2684519104 0.2500000000 0.2081857464 10.4732233492 1.7986579071 9.1333683947 0.7362521177 0.2500000000 0.2044629830 0.0625816427 1.7986579071 6.8582795127 0.0050887625 0.2500000000 0.1533021282 6.9890056287 1.7986579071 6.1837904527 0.4913257705 0.2500000000 0.1384296303 -0.0003252954 5.3959737212 4.2079196522 0.0004035162 0.7500000000 0.0940578773 7.1341589597 5.3959737212 3.6062503680 0.5012558475 0.7500000000 0.0808192200 3.3709456183 5.3959737212 1.2952825639 0.2368058779 0.7500000000 0.0290522352 10.8830615785 5.3959737212 1.2835153986 0.7642315625 0.7500000000 0.0290105422 9.8825377772 1.7986579071 32.6700497164 0.6971647741 0.2500000000 0.7305512784 5.7660617249 1.7986579071 34.0852196318 0.4082897125 0.2500000000 0.7620627000 10.3683033771 5.3959737212 35.4101649824 0.7315480896 0.7500000000 0.7918142536 3.7051942155 5.3959737212 35.5854951291 0.2637478823 0.7500000000 0.7955370170 -0.1271436828 5.3959737212 37.8793580659 -0.0050887625 0.7500000000 0.8466978718 7.1894119360 5.3959737212 38.5350730711 0.5086742295 0.7500000000 0.8615703697 -0.0642367447 1.7986579071 40.5297179264 -0.0004035162 0.2500000000 0.9059421227 7.0442586051 1.7986579071 41.1126131558 0.4987441525 0.2500000000 0.9191807800 10.8074719464 1.7986579071 43.4235809599 0.7631941221 0.2500000000 0.9709477648 3.2953559863 1.7986579071 43.4353481252 0.2357684375 0.2500000000 0.9709894578 -- max. stress : 0.0000027785 -- -- force acting on the unit cell -- a_vector 0.0000135269 -0.0000000000 -0.0000041590 b_vector 0.0000000000 0.0000199906 0.0000000000 c_vector -0.0000132661 0.0000000000 -0.0001072256 -- BFGS force acting on the unit cell -- a_vector -0.0023173065 -0.0000000000 -0.0001101914 b_vector 0.0000000000 0.0001537036 0.0000000000 c_vector -0.0003486864 -0.0000000000 -0.0099109047 max: 0.0099109047 -- new lattice -- a_vector 14.2406622984 -0.0000000000 -0.0188842462 b_vector -0.0000000000 7.1947853319 -0.0000000000 c_vector -0.0649107266 0.0000000000 44.7277266739 -- new cps and pos -- 4.2950840725 5.3960889989 12.0461099570 0.3028352259 0.7500000000 0.2694487216 8.4109017003 5.3960889989 10.6312205167 0.5917102875 0.7500000000 0.2379373000 3.8094195107 1.7986963330 9.3066056512 0.2684519104 0.2500000000 0.2081857464 10.4714459340 1.7986963330 9.1312608529 0.7362521177 0.2500000000 0.2044629830 0.0625163961 1.7986963330 6.8567595892 0.0050887625 0.2500000000 0.1533021282 6.9878188078 1.7986963330 6.1823643499 0.4913257705 0.2500000000 0.1384296303 -0.0003590272 5.3960889989 4.2069874091 0.0004035162 0.7500000000 0.0940578773 7.1329692157 5.3960889989 3.6053941423 0.5012558475 0.7500000000 0.0808192200 3.3703867364 5.3960889989 1.2949685360 0.2368058779 0.7500000000 0.0290522352 10.8812805042 5.3960889989 1.2831436661 0.7642315625 0.7500000000 0.0290105422 9.8806674994 1.7986963330 32.6627324707 0.6971647741 0.2500000000 0.7305512784 5.7648498716 1.7986963330 34.0776219110 0.4082897125 0.2500000000 0.7620627000 10.3663320611 5.3960889989 35.4022367765 0.7315480896 0.7500000000 0.7918142536 3.7043056379 5.3960889989 35.5775815748 0.2637478823 0.7500000000 0.7955370170 -0.1274271226 5.3960889989 37.8709670847 -0.0050887625 0.7500000000 0.8466978718 7.1879327641 5.3960889989 38.5264780778 0.5086742295 0.7500000000 0.8615703697 -0.0645516993 1.7986963330 40.5207392648 -0.0004035162 0.2500000000 0.9059421227 7.0427823562 1.7986963330 41.1034482854 0.4987441525 0.2500000000 0.9191807800 10.8053648354 1.7986963330 43.4138738918 0.7631941221 0.2500000000 0.9709477648 3.2944710677 1.7986963330 43.4256987616 0.2357684375 0.2500000000 0.9709894578 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4412 0.0000 0.0002 14.2407 -0.0000 -0.0649 0.0000 0.8733 0.0000 -0.0000 7.1948 0.0000 0.0006 -0.0000 0.1405 -0.0189 -0.0000 44.7277 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.24067 a2= 7.19479 a3= 44.72777 a.u. a = 90.00000 b = 90.15913 g = 90.00000 deg. axis angle 19.57380 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4412 0.0000 0.0002 14.2407 -0.0000 -0.0649 0.0000 0.8733 0.0000 -0.0000 7.1948 0.0000 0.0006 -0.0000 0.1405 -0.0189 -0.0000 44.7277 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.295084072 5.396088999 12.046109957 0.000000000 2 8.410901700 5.396088999 10.631220517 0.000000000 3 3.809419511 1.798696333 9.306605651 0.000000000 4 10.471445934 1.798696333 9.131260853 0.000000000 5 0.062516396 1.798696333 6.856759589 0.000000000 6 6.987818808 1.798696333 6.182364350 0.000000000 7 -0.000359027 5.396088999 4.206987409 0.000000000 8 7.132969216 5.396088999 3.605394142 0.000000000 9 3.370386736 5.396088999 1.294968536 0.000000000 10 10.881280504 5.396088999 1.283143666 0.000000000 11 9.880667499 1.798696333 32.662732471 0.000000000 12 5.764849872 1.798696333 34.077621911 0.000000000 13 10.366332061 5.396088999 35.402236777 0.000000000 14 3.704305638 5.396088999 35.577581575 0.000000000 15 -0.127427123 5.396088999 37.870967085 0.000000000 16 7.187932764 5.396088999 38.526478078 0.000000000 17 -0.064551699 1.798696333 40.520739265 0.000000000 18 7.042782356 1.798696333 41.103448285 0.000000000 19 10.805364835 1.798696333 43.413873892 0.000000000 20 3.294471068 1.798696333 43.425698762 0.000000000 === Symmetrized internal coordinates === 1 0.302835226 0.750000000 0.269448722 2 0.591710288 0.750000000 0.237937300 3 0.268451910 0.250000000 0.208185746 4 0.736252118 0.250000000 0.204462983 5 0.005088763 0.250000000 0.153302128 6 0.491325770 0.250000000 0.138429630 7 0.000403516 0.750000000 0.094057877 8 0.501255848 0.750000000 0.080819220 9 0.236805878 0.750000000 0.029052235 10 0.764231563 0.750000000 0.029010542 11 0.697164774 0.250000000 0.730551278 12 0.408289712 0.250000000 0.762062700 13 0.731548090 0.750000000 0.791814254 14 0.263747882 0.750000000 0.795537017 15 -0.005088763 0.750000000 0.846697872 16 0.508674230 0.750000000 0.861570370 17 -0.000403516 0.250000000 0.905942123 18 0.498744152 0.250000000 0.919180780 19 0.763194122 0.250000000 0.970947765 20 0.235768437 0.250000000 0.970989458 === Lattice parameters === a ,b ,c = 14.24067482 7.19478533 44.72777377 Bohr alpha,beta,gamma = 90.00000000 90.15912864 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 3.5974 0.0000 1.0000 0.0000 0.5000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 3.5974 -0.0000 -1.0000 -0.0000 0.5000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 57 KNXP,KNYP,KNZP = 19 10 57 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 57 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 4971 39603 39603 !pwBS kgp_reduced = 39603 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 39603 !kgp = 39603 !kgp_reduced = 39603 !|| ista_kngp, iend_kngp = 1, 1981, mp_kngp = 1981, kngp = 39603 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 770 n_rGpv = 19 10 57 mmdim = 38 20 114 !pwBS: g_list size = 38 20 114 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 239169728 228711552 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 145505856 145506048 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3275 0.0701 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1092 0.0701 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 4979 4979 6163 !# JJT(=sum(iba)) = 9910 MEAN GRV = 3.99968127 !# pwbs kg_gamma = 0 ! iba( 1) = 4931, nbase( 4931, 1) = 6163 ! iba( 2) = 4979, nbase( 4979, 2) = 5623 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 1981, mp_kgpm = 1981, kgpm = 39603 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4931 <> !|| ik = 2 iba( 2) = 4979 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002083462846 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2083462846D-02 alf = 2.166667 aamin = 13.000000 ! kg = 39603 newldg = 13177 Ewald sum = 0.184047015205D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 16 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.85800 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 15 m_ES_Vnonlocal_W 0.04000 8 3 4 11 betar_dot_Psi 0.03300 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03200 42 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01500 1 7 8 16 evolve_WFs_in_subspace 0.01300 2 8 9 4 m_PP_local_part 0.01300 1 9 10 12 energy_eigen_values 0.01000 4 10 11 10 modified_gram_schmidt 0.00700 4 11 12 22 m_CD_softpart 0.00700 1 12 13 23 m_CD_hardpart 0.00100 1 13 14 7 m_CD_initial_CD_by_Gauss_func_kt 0.00100 1 14 15 28 m_Force_term_Elocal_and_Epc 0.00100 1 15 16 30 m_CD_wd_chgq 0.00100 1 16 <> ---- iteration(total, unitcell, ionic, elelctronic) = 10595 283 1 1 ---- TOTAL ENERGY FOR 10595 -TH ITER= -49.855130771882 edel = 0.287501D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.109432685694 HA= 201.128616424960 XC= -22.007860749086 LO= -481.750448917682 NL= 17.618114579260 EW= 184.047015204972 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1171, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines (10595) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06400 24.90 6 1 2 17 decide_correction_vector 0.05700 22.18 6 2 3 13 m_ES_WF_in_Rspace(1) 0.03900 15.18 54 3 4 20 prepare_Hloc_phi 0.03600 14.01 6 4 5 15 m_ES_Vnonlocal_W 0.03400 13.23 8 5 6 11 betar_dot_Psi 0.02500 9.73 10 6 7 8 m_XC_cal_potential 0.02300 8.95 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.84 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.28 6 9 10 22 m_CD_softpart 0.00800 3.11 1 10 Total cputime of ( 10595 )-th iteration 0.25700 / 2297.131 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10596 283 1 2 ---- TOTAL ENERGY FOR 10596 -TH ITER= -75.879197176653 edel = -0.260241D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.780830630490 HA= 281.490076493613 XC= -24.260395256841 LO= -570.604248513193 NL= 20.667524264306 EW= 184.047015204972 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 329, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10597 283 1 3 ---- TOTAL ENERGY FOR 10597 -TH ITER= -77.712697287361 edel = -0.183350D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.723476031038 HA= 277.671121294737 XC= -24.392441922087 LO= -566.380234403424 NL= 19.618366507403 EW= 184.047015204972 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10598 283 1 4 ---- TOTAL ENERGY FOR 10598 -TH ITER= -78.217177005777 edel = -0.504480D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.242249878483 HA= 273.163400557815 XC= -24.283815426167 LO= -561.286394000636 NL= 18.900366779756 EW= 184.047015204972 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10599 283 1 5 ---- TOTAL ENERGY FOR 10599 -TH ITER= -78.441736166704 edel = -0.224559D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.363736665767 HA= 269.915430720678 XC= -23.971737965756 LO= -556.455743862778 NL= 17.659563070414 EW= 184.047015204972 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10600 283 1 6 ---- TOTAL ENERGY FOR 10600 -TH ITER= -78.471349194637 edel = -0.296130D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.330248320181 HA= 269.193508618898 XC= -23.958530930536 LO= -555.674163847029 NL= 17.590573438877 EW= 184.047015204972 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10601 283 1 7 ---- TOTAL ENERGY FOR 10601 -TH ITER= -78.517761699594 edel = -0.464125D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.335823158582 HA= 267.529038099807 XC= -23.961138258651 LO= -553.977596602343 NL= 17.509096698039 EW= 184.047015204972 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10602 283 1 8 ---- TOTAL ENERGY FOR 10602 -TH ITER= -78.533182491474 edel = -0.154208D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.284643196621 HA= 266.879922825833 XC= -23.942418635093 LO= -553.261932445197 NL= 17.459587361391 EW= 184.047015204972 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 551, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10603 283 1 9 ---- TOTAL ENERGY FOR 10603 -TH ITER= -78.580974867510 edel = -0.477924D-01 : SOLVER = SUBMAT + RMM3 KI= 30.167988998265 HA= 263.780635613618 XC= -23.898731000492 LO= -550.093282452405 NL= 17.415398768532 EW= 184.047015204972 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1196, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines (10603) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03200 19.88 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03100 19.25 36 2 3 8 m_XC_cal_potential 0.02400 14.91 2 3 4 11 betar_dot_Psi 0.02300 14.29 10 4 5 16 evolve_WFs_in_subspace 0.01600 9.94 2 5 6 10 modified_gram_schmidt 0.01200 7.45 2 6 7 22 m_CD_softpart 0.00700 4.35 1 7 8 12 energy_eigen_values 0.00600 3.73 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 10 25 m_CD_mix_pulay 0.00100 0.62 1 10 Total cputime of ( 10603 )-th iteration 0.16100 / 2299.093 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10604 283 1 10 ---- TOTAL ENERGY FOR 10604 -TH ITER= -78.590065056247 edel = -0.909019D-02 : SOLVER = SUBMAT + RMM3 KI= 30.121681428004 HA= 262.634805603558 XC= -23.881955533148 LO= -548.910412972884 NL= 17.398801213253 EW= 184.047015204972 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 164, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines (10604) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03400 20.24 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03000 17.86 36 2 3 8 m_XC_cal_potential 0.02400 14.29 2 3 4 11 betar_dot_Psi 0.02200 13.10 10 4 5 10 modified_gram_schmidt 0.02100 12.50 2 5 6 16 evolve_WFs_in_subspace 0.01500 8.93 2 6 7 22 m_CD_softpart 0.00700 4.17 1 7 8 12 energy_eigen_values 0.00600 3.57 2 8 9 25 m_CD_mix_pulay 0.00100 0.60 1 9 Total cputime of ( 10604 )-th iteration 0.16800 / 2299.261 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10605 283 1 11 ---- TOTAL ENERGY FOR 10605 -TH ITER= -78.589717069830 edel = 0.347986D-03 : SOLVER = SUBMAT + RMM3 KI= 30.138543564997 HA= 263.078149715988 XC= -23.888222915540 LO= -549.373359745023 NL= 17.408157104777 EW= 184.047015204972 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1679, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines (10605) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 20.89 8 1 2 11 betar_dot_Psi 0.02600 16.46 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02400 15.19 36 3 4 8 m_XC_cal_potential 0.02400 15.19 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.49 2 5 6 10 modified_gram_schmidt 0.01100 6.96 2 6 7 22 m_CD_softpart 0.00700 4.43 1 7 8 12 energy_eigen_values 0.00400 2.53 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 10605 )-th iteration 0.15800 / 2299.419 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10606 283 1 12 ---- TOTAL ENERGY FOR 10606 -TH ITER= -78.580631922170 edel = 0.908515D-02 : SOLVER = SUBMAT + RMM3 KI= 30.182293427028 HA= 263.426541250796 XC= -23.903100926089 LO= -549.762371055540 NL= 17.428990176664 EW= 184.047015204972 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2473, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10607 283 1 13 ---- TOTAL ENERGY FOR 10607 -TH ITER= -78.592814548352 edel = -0.121826D-01 : SOLVER = SUBMAT + RMM3 KI= 30.155916752456 HA= 262.399709569909 XC= -23.892554562144 LO= -548.724661135498 NL= 17.421759621954 EW= 184.047015204972 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3926, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10608 283 1 14 ---- TOTAL ENERGY FOR 10608 -TH ITER= -78.604044371247 edel = -0.112298D-01 : SOLVER = SUBMAT + RMM3 KI= 30.089871538921 HA= 260.393796104542 XC= -23.866421001174 LO= -546.660281710015 NL= 17.391975491507 EW= 184.047015204972 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3875, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10609 283 1 15 ---- TOTAL ENERGY FOR 10609 -TH ITER= -78.604121193011 edel = -0.768218D-04 : SOLVER = SUBMAT + RMM3 KI= 30.054034123101 HA= 259.612378653489 XC= -23.853280463052 LO= -545.832802161808 NL= 17.368533450288 EW= 184.047015204972 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1821, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10610 283 1 16 ---- TOTAL ENERGY FOR 10610 -TH ITER= -78.604233994817 edel = -0.112802D-03 : SOLVER = SUBMAT + RMM3 KI= 30.037960316269 HA= 259.627011453353 XC= -23.847374930952 LO= -545.830908513738 NL= 17.362062475279 EW= 184.047015204972 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1714, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10611 283 1 17 ---- TOTAL ENERGY FOR 10611 -TH ITER= -78.604288930886 edel = -0.549361D-04 : SOLVER = SUBMAT + RMM3 KI= 30.037682657535 HA= 259.630720857514 XC= -23.847599090186 LO= -545.836549701225 NL= 17.364441140505 EW= 184.047015204972 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10612 283 1 18 ---- TOTAL ENERGY FOR 10612 -TH ITER= -78.605122279265 edel = -0.833348D-03 : SOLVER = SUBMAT + RMM3 KI= 30.055219797131 HA= 260.172695342857 XC= -23.854638311221 LO= -546.399493081145 NL= 17.374078768141 EW= 184.047015204972 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10613 283 1 19 ---- TOTAL ENERGY FOR 10613 -TH ITER= -78.605122675513 edel = -0.396248D-06 : SOLVER = SUBMAT + RMM3 KI= 30.057258185094 HA= 260.270778064568 XC= -23.855347786658 LO= -546.499464879975 NL= 17.374638536486 EW= 184.047015204972 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10614 283 1 20 ---- TOTAL ENERGY FOR 10614 -TH ITER= -78.605132997605 edel = -0.103221D-04 : SOLVER = SUBMAT + RMM3 KI= 30.056351510944 HA= 260.267952739708 XC= -23.854852010266 LO= -546.496005281721 NL= 17.374404838758 EW= 184.047015204972 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10615 283 1 21 ---- TOTAL ENERGY FOR 10615 -TH ITER= -78.605152253397 edel = -0.192558D-04 : SOLVER = SUBMAT + RMM3 KI= 30.055543141562 HA= 260.235883662781 XC= -23.854518225344 LO= -546.463305067530 NL= 17.374229030162 EW= 184.047015204972 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10616 283 1 22 ---- TOTAL ENERGY FOR 10616 -TH ITER= -78.605164975743 edel = -0.127223D-04 : SOLVER = SUBMAT + RMM3 KI= 30.054061692935 HA= 260.185412161723 XC= -23.853906572160 LO= -546.411259716700 NL= 17.373512253488 EW= 184.047015204972 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10617 283 1 23 ---- TOTAL ENERGY FOR 10617 -TH ITER= -78.605167295942 edel = -0.232020D-05 : SOLVER = SUBMAT + RMM3 KI= 30.053476591834 HA= 260.165970336529 XC= -23.853675383399 LO= -546.391220954319 NL= 17.373266908441 EW= 184.047015204972 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10618 283 1 24 ---- TOTAL ENERGY FOR 10618 -TH ITER= -78.605167792336 edel = -0.496395D-06 : SOLVER = SUBMAT + RMM3 KI= 30.053126534499 HA= 260.150438310546 XC= -23.853536739546 LO= -546.375326325008 NL= 17.373115222201 EW= 184.047015204972 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10619 283 1 25 ---- TOTAL ENERGY FOR 10619 -TH ITER= -78.605167973554 edel = -0.181218D-06 : SOLVER = SUBMAT + RMM3 KI= 30.053178643175 HA= 260.149264134832 XC= -23.853563566304 LO= -546.374224241774 NL= 17.373161851546 EW= 184.047015204972 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10620 283 1 26 ---- TOTAL ENERGY FOR 10620 -TH ITER= -78.605168081630 edel = -0.108076D-06 : SOLVER = SUBMAT + RMM3 KI= 30.053185272841 HA= 260.151618020939 XC= -23.853565208068 LO= -546.376588106794 NL= 17.373166734481 EW= 184.047015204972 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10621 283 1 27 ---- TOTAL ENERGY FOR 10621 -TH ITER= -78.605168129791 edel = -0.481613D-07 : SOLVER = SUBMAT + RMM3 KI= 30.053187968909 HA= 260.151496083363 XC= -23.853567747021 LO= -546.376474649327 NL= 17.373175009313 EW= 184.047015204972 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10622 283 1 28 ---- TOTAL ENERGY FOR 10622 -TH ITER= -78.605168150773 edel = -0.209813D-07 : SOLVER = SUBMAT + RMM3 KI= 30.053162641666 HA= 260.150895965999 XC= -23.853557673783 LO= -546.375848595464 NL= 17.373164305837 EW= 184.047015204972 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10623 283 1 29 ---- TOTAL ENERGY FOR 10623 -TH ITER= -78.605168188964 edel = -0.381913D-07 : SOLVER = SUBMAT + RMM3 KI= 30.053209941264 HA= 260.153127466075 XC= -23.853576529270 LO= -546.378126358203 NL= 17.373182086199 EW= 184.047015204972 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10624 283 1 30 ---- TOTAL ENERGY FOR 10624 -TH ITER= -78.605168196721 edel = -0.775739D-08 : SOLVER = SUBMAT + RMM3 KI= 30.053223189299 HA= 260.153508769820 XC= -23.853581369919 LO= -546.378519774040 NL= 17.373185783148 EW= 184.047015204972 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10625 283 1 31 ---- TOTAL ENERGY FOR 10625 -TH ITER= -78.605168201780 edel = -0.505904D-08 : SOLVER = SUBMAT + RMM3 KI= 30.053213635619 HA= 260.153158488067 XC= -23.853577284228 LO= -546.378157620612 NL= 17.373179374402 EW= 184.047015204972 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10626 283 1 32 ---- TOTAL ENERGY FOR 10626 -TH ITER= -78.605168204856 edel = -0.307614D-08 : SOLVER = SUBMAT + RMM3 KI= 30.053205695308 HA= 260.152927184118 XC= -23.853573837930 LO= -546.377917123828 NL= 17.373174672504 EW= 184.047015204972 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10627 283 1 33 ---- TOTAL ENERGY FOR 10627 -TH ITER= -78.605168206481 edel = -0.162412D-08 : SOLVER = SUBMAT + RMM3 KI= 30.053205217415 HA= 260.152946610774 XC= -23.853573510511 LO= -546.377936356276 NL= 17.373174627146 EW= 184.047015204972 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1624D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.100235125275D-02 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 10627 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.295084 5.396089 12.046110 -0.000175 0.000000 0.000987 0.001002 !forc 2 11 9.880667 1.798696 32.662732 0.000175 0.000000 -0.000987 0.001002 !forc 3 2 8.410902 5.396089 10.631221 -0.000001 0.000000 0.000881 0.000881 !forc 4 12 5.764850 1.798696 34.077622 0.000001 0.000000 -0.000881 0.000881 !forc 5 3 3.809420 1.798696 9.306606 -0.000000 0.000000 0.000767 0.000767 !forc 6 13 10.366332 5.396089 35.402237 0.000000 0.000000 -0.000767 0.000767 !forc 7 4 10.471446 1.798696 9.131261 0.000036 0.000000 0.000733 0.000734 !forc 8 14 3.704306 5.396089 35.577582 -0.000036 0.000000 -0.000733 0.000734 !forc 9 6 6.987819 1.798696 6.182364 0.000023 0.000000 0.000480 0.000480 !forc 10 16 7.187933 5.396089 38.526478 -0.000023 0.000000 -0.000480 0.000480 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 39603 newldg = 13177 Ewald sum = 0.183852829021D+03 << CPU Time Consumption -- TOP 10 Subroutines (10627) >> no id subroutine name time(sec) r(%) count no(2) 1 8 m_XC_cal_potential 0.03600 17.56 3 1 2 13 m_ES_WF_in_Rspace(1) 0.03400 16.59 42 2 3 15 m_ES_Vnonlocal_W 0.03200 15.61 8 3 4 11 betar_dot_Psi 0.02800 13.66 12 4 5 10 modified_gram_schmidt 0.01600 7.80 4 5 6 16 evolve_WFs_in_subspace 0.01600 7.80 2 6 7 26 m_Force_term_drv_of_flmt 0.01500 7.32 1 7 8 12 energy_eigen_values 0.01200 5.85 4 8 9 22 m_CD_softpart 0.00700 3.41 1 9 10 25 m_CD_mix_pulay 0.00200 0.98 1 10 Total cputime of ( 10627 )-th iteration 0.20500 / 2302.965 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10628 283 2 1 ---- TOTAL ENERGY FOR 10628 -TH ITER= -78.605192444252 edel = -0.242378D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.049564096828 HA= 259.959717526831 XC= -23.852076295353 LO= -545.987211703017 NL= 17.371984909731 EW= 183.852829020727 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines (10628) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06300 24.51 6 1 2 17 decide_correction_vector 0.05700 22.18 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04100 15.95 54 3 4 20 prepare_Hloc_phi 0.03800 14.79 6 4 5 15 m_ES_Vnonlocal_W 0.03300 12.84 8 5 6 11 betar_dot_Psi 0.02400 9.34 10 6 7 8 m_XC_cal_potential 0.02400 9.34 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.84 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.67 6 9 10 22 m_CD_softpart 0.00700 2.72 1 10 Total cputime of ( 10628 )-th iteration 0.25700 / 2303.222 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10629 283 2 2 ---- TOTAL ENERGY FOR 10629 -TH ITER= -78.605192504695 edel = -0.604428D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.049474356170 HA= 259.951926047494 XC= -23.852046494892 LO= -545.979501731710 NL= 17.372126297515 EW= 183.852829020727 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10630 283 2 3 ---- TOTAL ENERGY FOR 10630 -TH ITER= -78.605192602155 edel = -0.974595D-07 : SOLVER = SUBMAT + RMM3 KI= 30.049542148977 HA= 259.954117066455 XC= -23.852073897838 LO= -545.981782437707 NL= 17.372175497231 EW= 183.852829020727 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines (10630) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 20.89 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02900 18.35 36 2 3 11 betar_dot_Psi 0.02500 15.82 10 3 4 8 m_XC_cal_potential 0.02400 15.19 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.49 2 5 6 10 modified_gram_schmidt 0.01200 7.59 2 6 7 22 m_CD_softpart 0.00600 3.80 1 7 8 12 energy_eigen_values 0.00500 3.16 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 10630 )-th iteration 0.15800 / 2303.637 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10631 283 2 4 ---- TOTAL ENERGY FOR 10631 -TH ITER= -78.605192669092 edel = -0.669372D-07 : SOLVER = SUBMAT + RMM3 KI= 30.049601413266 HA= 259.956668020188 XC= -23.852094853014 LO= -545.984399356032 NL= 17.372203085772 EW= 183.852829020727 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10632 283 2 5 ---- TOTAL ENERGY FOR 10632 -TH ITER= -78.605192714016 edel = -0.449245D-07 : SOLVER = SUBMAT + RMM3 KI= 30.049690573234 HA= 259.961231587209 XC= -23.852127617517 LO= -545.989081807711 NL= 17.372265530041 EW= 183.852829020727 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10633 283 2 6 ---- TOTAL ENERGY FOR 10633 -TH ITER= -78.605192716096 edel = -0.207919D-08 : SOLVER = SUBMAT + RMM3 KI= 30.049688293173 HA= 259.961163999686 XC= -23.852125891507 LO= -545.989013684126 NL= 17.372265545952 EW= 183.852829020727 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10634 283 2 7 ---- TOTAL ENERGY FOR 10634 -TH ITER= -78.605192716357 edel = -0.261437D-09 : SOLVER = SUBMAT + RMM3 KI= 30.049693176717 HA= 259.961322765864 XC= -23.852127264554 LO= -545.989182745864 NL= 17.372272330752 EW= 183.852829020727 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.2614D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.936978037317D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 10634 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.294473 5.396089 12.049565 -0.000131 0.000000 0.000928 0.000937 !forc 2 11 9.881279 1.798696 32.659278 0.000131 0.000000 -0.000928 0.000937 !forc 3 2 8.410897 5.396089 10.634303 -0.000036 0.000000 0.000853 0.000854 !forc 4 12 5.764855 1.798696 34.074540 0.000036 0.000000 -0.000853 0.000854 !forc 5 3 3.809419 1.798696 9.309290 0.000015 0.000000 0.000716 0.000716 !forc 6 13 10.366333 5.396089 35.399552 -0.000015 0.000000 -0.000716 0.000716 !forc 7 4 10.471571 1.798696 9.133825 0.000015 0.000000 0.000683 0.000683 !forc 8 14 3.704180 5.396089 35.575017 -0.000015 0.000000 -0.000683 0.000683 !forc 9 6 6.987898 1.798696 6.184044 0.000014 0.000000 0.000527 0.000527 !forc 10 16 7.187854 5.396089 38.524799 -0.000014 0.000000 -0.000527 0.000527 STRESS TENSOR KI 0.0043429994 0.0000000000 0.0000093119 0.0000000000 0.0043589572 0.0000000000 0.0000093119 0.0000000000 0.0044123708 STRESS TENSOR G1 -0.0004307941 0.0000000000 -0.0000046243 0.0000000000 -0.0004290955 0.0000000000 -0.0000046243 0.0000000000 -0.0004409613 STRESS TENSOR G2 0.0003053052 0.0000000000 0.0000030656 0.0000000000 0.0003052288 0.0000000000 0.0000030656 0.0000000000 0.0003114182 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014690776 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014690776 0.0000000000 0.0000000000 0.0000000000 -0.0014690776 STRESS TENSOR XC -0.0015945665 0.0000000000 -0.0000015586 0.0000000000 -0.0015929443 0.0000000000 -0.0000015586 0.0000000000 -0.0015986206 STRESS TENSOR LO -0.1146002831 0.0000000000 0.0010196839 0.0000000000 -0.1165797277 0.0000000000 0.0010196839 0.0000000000 0.1100850733 STRESS TENSOR HA 0.0551761382 0.0000000000 -0.0003235318 0.0000000000 0.0560029364 0.0000000000 -0.0003235318 0.0000000000 -0.0544527129 STRESS TENSOR NL 0.0053167499 0.0000000000 -0.0000539424 0.0000000000 0.0053203824 0.0000000000 -0.0000539424 0.0000000000 0.0052862413 STRESS TENSOR EW 0.0513602872 0.0000000000 -0.0006502474 0.0000000000 0.0524931110 0.0000000000 -0.0006502474 0.0000000000 -0.0637347492 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000013251 0.0000000000 -0.0000002844 0.0000000000 0.0000027150 0.0000000000 -0.0000002844 0.0000000000 -0.0000023974 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000013251 0.0000000000 -0.0000002844 0.0000000000 0.0000027150 0.0000000000 -0.0000002844 0.0000000000 -0.0000023974 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.29447285 5.39608900 12.04956453 0.3027927 0.7500000 0.2695259 !ion 2 8.41089655 5.39608900 10.63430285 0.5917102 0.7500000 0.2380062 !ion 3 3.80941880 1.79869633 9.30928996 0.2684521 0.2500000 0.2082458 !ion 4 10.47157133 1.79869633 9.13382549 0.7362612 0.2500000 0.2045203 !ion 5 0.06259348 1.79869633 6.85832475 0.0050943 0.2500000 0.1533371 !ion 6 6.98789762 1.79869633 6.18404359 0.4913315 0.2500000 0.1384672 !ion 7 -0.00031709 5.39608900 4.20815240 0.0004066 0.7500000 0.0940839 !ion 8 7.13295023 5.39608900 3.60659740 0.5012546 0.7500000 0.0808461 !ion 9 3.37033467 5.39608900 1.29514206 0.2368022 0.7500000 0.0290561 !ion 10 10.88128081 5.39608900 1.28338837 0.7642316 0.7500000 0.0290160 !ion 11 9.88127873 1.79869633 32.65927790 0.6972073 0.2500000 0.7304741 !ion 12 5.76485502 1.79869633 34.07453957 0.4082898 0.2500000 0.7619938 !ion 13 10.36633277 5.39608900 35.39955246 0.7315479 0.7500000 0.7917542 !ion 14 3.70418024 5.39608900 35.57501694 0.2637388 0.7500000 0.7954797 !ion 15 -0.12750420 5.39608900 37.86940192 -0.0050943 0.7500000 0.8466629 !ion 16 7.18785396 5.39608900 38.52479884 0.5086685 0.7500000 0.8615328 !ion 17 -0.06459364 1.79869633 40.51957427 -0.0004066 0.2500000 0.9059161 !ion 18 7.04280134 1.79869633 41.10224503 0.4987454 0.2500000 0.9191539 !ion 19 10.80541690 1.79869633 43.41370037 0.7631978 0.2500000 0.9709439 !ion 20 3.29447076 1.79869633 43.42545406 0.2357684 0.2500000 0.9709840 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.06313205 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.012513 0.023212 0.030225 0.077597 0.088941 0.105338 ik = 2 0.036332 0.049124 0.055785 0.105384 0.106754 0.136819 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.08000 3 1 2 15 m_ES_Vnonlocal_W 0.03300 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 36 3 4 11 betar_dot_Psi 0.02400 10 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01500 2 6 7 10 modified_gram_schmidt 0.01200 2 7 8 22 m_CD_softpart 0.01100 1 8 9 12 energy_eigen_values 0.00500 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 23 m_CD_hardpart 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.302793 0.750000 0.269526 4.2945 5.3961 12.0496 1 1 1 !** 2 0.591710 0.750000 0.238006 8.4109 5.3961 10.6343 1 1 1 !** 3 0.268452 0.250000 0.208246 3.8094 1.7987 9.3093 1 1 1 !** 4 0.736261 0.250000 0.204520 10.4716 1.7987 9.1338 1 1 1 !** 5 0.005094 0.250000 0.153337 0.0626 1.7987 6.8583 1 1 1 !** 6 0.491331 0.250000 0.138467 6.9879 1.7987 6.1840 1 1 1 !** 7 0.000407 0.750000 0.094084 -0.0003 5.3961 4.2082 1 1 1 !** 8 0.501255 0.750000 0.080846 7.1330 5.3961 3.6066 1 1 1 !** 9 0.236802 0.750000 0.029056 3.3703 5.3961 1.2951 1 1 1 !** 10 0.764232 0.750000 0.029016 10.8813 5.3961 1.2834 1 1 1 !** 11 0.697207 0.250000 0.730474 9.8813 1.7987 32.6593 1 1 1 !** 12 0.408290 0.250000 0.761994 5.7649 1.7987 34.0745 1 1 1 !** 13 0.731548 0.750000 0.791754 10.3663 5.3961 35.3996 1 1 1 !** 14 0.263739 0.750000 0.795480 3.7042 5.3961 35.5750 1 1 1 !** 15 -0.005094 0.750000 0.846663 -0.1275 5.3961 37.8694 1 1 1 !** 16 0.508669 0.750000 0.861533 7.1879 5.3961 38.5248 1 1 1 !** 17 -0.000407 0.250000 0.905916 -0.0646 1.7987 40.5196 1 1 1 !** 18 0.498745 0.250000 0.919154 7.0428 1.7987 41.1022 1 1 1 !** 19 0.763198 0.250000 0.970944 10.8054 1.7987 43.4137 1 1 1 !** 20 0.235768 0.250000 0.970984 3.2945 1.7987 43.4255 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2406622984 -0.0000000000 -0.0188842462 b_vector -0.0000000000 7.1947853319 -0.0000000000 c_vector -0.0649107266 0.0000000000 44.7277266739 -- stress tensor obtained from iteration_unit_cell 283 -- 0.0000013251 0.0000000000 -0.0000002844 0.0000000000 0.0000027150 0.0000000000 -0.0000002844 0.0000000000 -0.0000023974 -- current cps and pos -- 4.2944728451 5.3960889989 12.0495645300 0.3027926566 0.7500000000 0.2695259392 8.4108965475 5.3960889989 10.6343028531 0.5917102398 0.7500000000 0.2380062133 3.8094187980 1.7986963330 9.3092899628 0.2684521339 0.2500000000 0.2082457610 10.4715713280 1.7986963330 9.1338254924 0.7362611844 0.2500000000 0.2045203258 0.0625934768 1.7986963330 6.8583247490 0.0050943348 0.2500000000 0.1533371236 6.9878976157 1.7986963330 6.1840435881 0.4913314756 0.2500000000 0.1384671762 -0.0003170902 5.3960889989 4.2081524013 0.0004065798 0.7500000000 0.0940839249 7.1329502296 5.3960889989 3.6065974008 0.5012546369 0.7500000000 0.0808461213 3.3703346749 5.3960889989 1.2951420592 0.2368022398 0.7500000000 0.0290561132 10.8812808094 5.3960889989 1.2833883686 0.7642316089 0.7500000000 0.0290160132 9.8812787267 1.7986963330 32.6592778977 0.6972073434 0.2500000000 0.7304740608 5.7648550244 1.7986963330 34.0745395747 0.4082897602 0.2500000000 0.7619937867 10.3663327739 5.3960889989 35.3995524649 0.7315478661 0.7500000000 0.7917542390 3.7041802439 5.3960889989 35.5750169353 0.2637388156 0.7500000000 0.7954796742 -0.1275042033 5.3960889989 37.8694019249 -0.0050943348 0.7500000000 0.8466628764 7.1878539562 5.3960889989 38.5247988397 0.5086685244 0.7500000000 0.8615328238 -0.0645936363 1.7986963330 40.5195742726 -0.0004065798 0.2500000000 0.9059160751 7.0428013423 1.7986963330 41.1022450269 0.4987453631 0.2500000000 0.9191538787 10.8054168970 1.7986963330 43.4137003685 0.7631977602 0.2500000000 0.9709438868 3.2944707625 1.7986963330 43.4254540591 0.2357683911 0.2500000000 0.9709839868 -- max. stress : 0.0000027150 -- -- force acting on the unit cell -- a_vector 0.0000188761 -0.0000000000 -0.0000040053 b_vector 0.0000000000 0.0000195335 0.0000000000 c_vector -0.0000128082 0.0000000000 -0.0001072111 -- BFGS force acting on the unit cell -- a_vector -0.0022428233 -0.0000000000 -0.0001122570 b_vector 0.0000000000 0.0001720263 0.0000000000 c_vector -0.0003553944 -0.0000000000 -0.0098210273 max: 0.0098210273 -- new lattice -- a_vector 14.2384194751 -0.0000000000 -0.0189965032 b_vector -0.0000000000 7.1949573582 -0.0000000000 c_vector -0.0652661210 0.0000000000 44.7179056467 -- new cps and pos -- 4.2936979467 5.3962180186 12.0468835178 0.3027926566 0.7500000000 0.2695259392 8.4094848599 5.3962180186 10.6318989639 0.5917102398 0.7500000000 0.2380062133 3.8087426979 1.7987393395 9.3072146398 0.2684521339 0.2500000000 0.2082457610 10.4698473389 1.7987393395 9.1317342422 0.7362611844 0.2500000000 0.2045203258 0.0625275559 1.7987393395 6.8568182491 0.0050943348 0.2500000000 0.1533371236 6.9867464355 1.7987393395 6.1826285428 0.4913314756 0.2500000000 0.1384671762 -0.0003514390 5.3962180186 4.2072283549 0.0004065798 0.7500000000 0.0940839249 7.1317972717 5.3962180186 3.6057471395 0.5012546369 0.7500000000 0.0808461213 3.3697932429 5.3962180186 1.2948301156 0.2368022398 0.7500000000 0.0290561132 10.8795564608 5.3962180186 1.2830176113 0.7642316089 0.7500000000 0.0290160132 9.8794554074 1.7987393395 32.6520256257 0.6972073434 0.2500000000 0.7304740608 5.7636684942 1.7987393395 34.0670101795 0.4082897602 0.2500000000 0.7619937867 10.3644106562 5.3962180186 35.3916945036 0.7315478661 0.7500000000 0.7917542390 3.7033060152 5.3962180186 35.5671749013 0.2637388156 0.7500000000 0.7954796742 -0.1277936769 5.3962180186 37.8610873976 -0.0050943348 0.7500000000 0.8466628764 7.1864069186 5.3962180186 38.5162806007 0.5086685244 0.7500000000 0.8615328238 -0.0649146820 1.7987393395 40.5106772917 -0.0004065798 0.2500000000 0.9059160751 7.0413560824 1.7987393395 41.0931620040 0.4987453631 0.2500000000 0.9191538787 10.8033601112 1.7987393395 43.4040790278 0.7631977602 0.2500000000 0.9709438868 3.2935968933 1.7987393395 43.4158915322 0.2357683911 0.2500000000 0.9709839868 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4413 0.0000 0.0002 14.2384 -0.0000 -0.0653 0.0000 0.8733 0.0000 -0.0000 7.1950 0.0000 0.0006 -0.0000 0.1405 -0.0190 -0.0000 44.7179 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.23843 a2= 7.19496 a3= 44.71795 a.u. a = 90.00000 b = 90.16007 g = 90.00000 deg. axis angle 19.57527 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4413 0.0000 0.0002 14.2384 -0.0000 -0.0653 0.0000 0.8733 0.0000 -0.0000 7.1950 0.0000 0.0006 -0.0000 0.1405 -0.0190 -0.0000 44.7179 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.293697947 5.396218019 12.046883518 0.000000000 2 8.409484860 5.396218019 10.631898964 0.000000000 3 3.808742698 1.798739340 9.307214640 0.000000000 4 10.469847339 1.798739340 9.131734242 0.000000000 5 0.062527556 1.798739340 6.856818249 0.000000000 6 6.986746436 1.798739340 6.182628543 0.000000000 7 -0.000351439 5.396218019 4.207228355 0.000000000 8 7.131797272 5.396218019 3.605747139 0.000000000 9 3.369793243 5.396218019 1.294830116 0.000000000 10 10.879556461 5.396218019 1.283017611 0.000000000 11 9.879455407 1.798739340 32.652025626 0.000000000 12 5.763668494 1.798739340 34.067010180 0.000000000 13 10.364410656 5.396218019 35.391694504 0.000000000 14 3.703306015 5.396218019 35.567174901 0.000000000 15 -0.127793677 5.396218019 37.861087398 0.000000000 16 7.186406919 5.396218019 38.516280601 0.000000000 17 -0.064914682 1.798739340 40.510677292 0.000000000 18 7.041356082 1.798739340 41.093162004 0.000000000 19 10.803360111 1.798739340 43.404079028 0.000000000 20 3.293596893 1.798739340 43.415891532 0.000000000 === Symmetrized internal coordinates === 1 0.302792657 0.750000000 0.269525939 2 0.591710240 0.750000000 0.238006213 3 0.268452134 0.250000000 0.208245761 4 0.736261184 0.250000000 0.204520326 5 0.005094335 0.250000000 0.153337124 6 0.491331476 0.250000000 0.138467176 7 0.000406580 0.750000000 0.094083925 8 0.501254637 0.750000000 0.080846121 9 0.236802240 0.750000000 0.029056113 10 0.764231609 0.750000000 0.029016013 11 0.697207343 0.250000000 0.730474061 12 0.408289760 0.250000000 0.761993787 13 0.731547866 0.750000000 0.791754239 14 0.263738816 0.750000000 0.795479674 15 -0.005094335 0.750000000 0.846662876 16 0.508668524 0.750000000 0.861532824 17 -0.000406580 0.250000000 0.905916075 18 0.498745363 0.250000000 0.919153879 19 0.763197760 0.250000000 0.970943887 20 0.235768391 0.250000000 0.970983987 === Lattice parameters === a ,b ,c = 14.23843215 7.19495736 44.71795327 Bohr alpha,beta,gamma = 90.00000000 90.16006595 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 3.5975 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 3.5975 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 57 KNXP,KNYP,KNZP = 19 10 57 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 57 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 4971 39581 39581 !pwBS kgp_reduced = 39581 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 39581 !kgp = 39581 !kgp_reduced = 39581 !|| ista_kngp, iend_kngp = 1, 1980, mp_kngp = 1980, kngp = 39581 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 770 n_rGpv = 19 10 57 mmdim = 38 20 114 !pwBS: g_list size = 38 20 114 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 145661504 104064000 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 228658560 228597248 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3275 0.0701 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1092 0.0701 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 4979 4979 6163 !# JJT(=sum(iba)) = 9907 MEAN GRV = 3.99978176 !# pwbs kg_gamma = 0 ! iba( 1) = 4928, nbase( 4928, 1) = 6163 ! iba( 2) = 4979, nbase( 4979, 2) = 5623 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 1980, mp_kgpm = 1980, kgpm = 39581 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4928 <> !|| ik = 2 iba( 2) = 4979 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002084198892 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2084198892D-02 alf = 2.166667 aamin = 13.000000 ! kg = 39581 newldg = 13173 Ewald sum = 0.183819960809D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.86100 1 1 2 8 m_XC_cal_potential 0.09200 4 2 3 13 m_ES_WF_in_Rspace(1) 0.03400 42 3 4 15 m_ES_Vnonlocal_W 0.03300 8 4 5 11 betar_dot_Psi 0.03000 12 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 10 modified_gram_schmidt 0.01500 4 8 9 16 evolve_WFs_in_subspace 0.01500 2 9 10 4 m_PP_local_part 0.01400 1 10 11 22 m_CD_softpart 0.01100 1 11 12 12 energy_eigen_values 0.01100 4 12 13 25 m_CD_mix_pulay 0.00100 1 13 14 23 m_CD_hardpart 0.00100 1 14 15 30 m_CD_wd_chgq 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 10635 284 1 1 ---- TOTAL ENERGY FOR 10635 -TH ITER= -49.926362656219 edel = 0.286788D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.182030179558 HA= 202.039512133548 XC= -22.015078832649 LO= -482.592710428181 NL= 17.639923482544 EW= 183.819960808961 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1020, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines (10635) >> no id subroutine name time(sec) r(%) count no(2) 1 17 decide_correction_vector 0.05700 22.18 6 1 2 21 evolve_WFs_in_subspace 0.05600 21.79 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 16.73 54 3 4 15 m_ES_Vnonlocal_W 0.04100 15.95 8 4 5 20 prepare_Hloc_phi 0.03800 14.79 6 5 6 11 betar_dot_Psi 0.03000 11.67 10 6 7 8 m_XC_cal_potential 0.02400 9.34 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.06 2 8 9 22 m_CD_softpart 0.00800 3.11 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.72 6 10 Total cputime of ( 10635 )-th iteration 0.25700 / 2305.591 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10636 284 1 2 ---- TOTAL ENERGY FOR 10636 -TH ITER= -75.850968288815 edel = -0.259246D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.813700188802 HA= 281.780453099667 XC= -24.274864178902 LO= -570.657881233271 NL= 20.667663025928 EW= 183.819960808961 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 237, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10637 284 1 3 ---- TOTAL ENERGY FOR 10637 -TH ITER= -77.780319604430 edel = -0.192935D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.705897509661 HA= 276.426832699513 XC= -24.395837548566 LO= -564.967387133969 NL= 19.630214059971 EW= 183.819960808961 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10638 284 1 4 ---- TOTAL ENERGY FOR 10638 -TH ITER= -78.230373209022 edel = -0.450054D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.235897292017 HA= 272.694384627107 XC= -24.283594422692 LO= -560.593853869063 NL= 18.896832354647 EW= 183.819960808961 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10639 284 1 5 ---- TOTAL ENERGY FOR 10639 -TH ITER= -78.439831103705 edel = -0.209458D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.351195252577 HA= 269.753636517395 XC= -23.967611942574 LO= -556.040991012230 NL= 17.643979272167 EW= 183.819960808961 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10640 284 1 6 ---- TOTAL ENERGY FOR 10640 -TH ITER= -78.468121238022 edel = -0.282901D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.331733329408 HA= 269.083407605334 XC= -23.958981841118 LO= -555.335119848578 NL= 17.590878707972 EW= 183.819960808961 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10641 284 1 7 ---- TOTAL ENERGY FOR 10641 -TH ITER= -78.520780072435 edel = -0.526588D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.339927224257 HA= 267.167831645073 XC= -23.962727897608 LO= -553.398727898019 NL= 17.512956044903 EW= 183.819960808961 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10642 284 1 8 ---- TOTAL ENERGY FOR 10642 -TH ITER= -78.535481850864 edel = -0.147018D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.285093257207 HA= 266.546823106412 XC= -23.942673580052 LO= -552.704622850833 NL= 17.459937407441 EW= 183.819960808961 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 463, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10643 284 1 9 ---- TOTAL ENERGY FOR 10643 -TH ITER= -78.579533894336 edel = -0.440520D-01 : SOLVER = SUBMAT + RMM3 KI= 30.169007689877 HA= 263.695576583663 XC= -23.898908820172 LO= -549.777069254916 NL= 17.411899098251 EW= 183.819960808961 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1041, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines (10643) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.32 8 1 2 11 betar_dot_Psi 0.03000 18.99 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 18.35 36 3 4 8 m_XC_cal_potential 0.02300 14.56 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.23 2 5 6 22 m_CD_softpart 0.00700 4.43 1 6 7 12 energy_eigen_values 0.00600 3.80 2 7 8 10 modified_gram_schmidt 0.00200 1.27 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 10643 )-th iteration 0.15800 / 2307.552 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10644 284 1 10 ---- TOTAL ENERGY FOR 10644 -TH ITER= -78.588365729079 edel = -0.883183D-02 : SOLVER = SUBMAT + RMM3 KI= 30.124615058115 HA= 262.628390570189 XC= -23.882877991430 LO= -548.675306017163 NL= 17.396851842250 EW= 183.819960808961 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 176, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10645 284 1 11 ---- TOTAL ENERGY FOR 10645 -TH ITER= -78.588607127220 edel = -0.241398D-03 : SOLVER = SUBMAT + RMM3 KI= 30.139378925662 HA= 262.945547992628 XC= -23.888517076201 LO= -549.010995534469 NL= 17.406017756199 EW= 183.819960808961 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1689, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10646 284 1 12 ---- TOTAL ENERGY FOR 10646 -TH ITER= -78.582078615393 edel = 0.652851D-02 : SOLVER = SUBMAT + RMM3 KI= 30.185313383401 HA= 263.084788330381 XC= -23.904577164104 LO= -549.199840984418 NL= 17.432277010387 EW= 183.819960808961 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2506, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10647 284 1 13 ---- TOTAL ENERGY FOR 10647 -TH ITER= -78.593261598973 edel = -0.111830D-01 : SOLVER = SUBMAT + RMM3 KI= 30.158561605448 HA= 262.077801809418 XC= -23.893663704464 LO= -548.179937383237 NL= 17.424015264901 EW= 183.819960808961 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3926, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10648 284 1 14 ---- TOTAL ENERGY FOR 10648 -TH ITER= -78.604006516744 edel = -0.107449D-01 : SOLVER = SUBMAT + RMM3 KI= 30.091083647895 HA= 260.177270480723 XC= -23.867018971704 LO= -546.216994436044 NL= 17.391691953426 EW= 183.819960808961 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3837, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10649 284 1 15 ---- TOTAL ENERGY FOR 10649 -TH ITER= -78.603885326556 edel = 0.121190D-03 : SOLVER = SUBMAT + RMM3 KI= 30.048417386711 HA= 259.295862346481 XC= -23.851091854848 LO= -545.280667894045 NL= 17.363633880185 EW= 183.819960808961 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1856, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10650 284 1 16 ---- TOTAL ENERGY FOR 10650 -TH ITER= -78.603718183572 edel = 0.167143D-03 : SOLVER = SUBMAT + RMM3 KI= 30.035147764438 HA= 259.349521953671 XC= -23.846318261979 LO= -545.324129855333 NL= 17.362099406671 EW= 183.819960808961 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1649, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10651 284 1 17 ---- TOTAL ENERGY FOR 10651 -TH ITER= -78.604262005585 edel = -0.543822D-03 : SOLVER = SUBMAT + RMM3 KI= 30.038942388600 HA= 259.438033615625 XC= -23.848087377965 LO= -545.418673348911 NL= 17.365561908105 EW= 183.819960808961 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10652 284 1 18 ---- TOTAL ENERGY FOR 10652 -TH ITER= -78.605119459705 edel = -0.857454D-03 : SOLVER = SUBMAT + RMM3 KI= 30.055498438031 HA= 259.960811952480 XC= -23.854800241230 LO= -545.960651467905 NL= 17.374061049958 EW= 183.819960808961 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10653 284 1 19 ---- TOTAL ENERGY FOR 10653 -TH ITER= -78.605111735640 edel = 0.772407D-05 : SOLVER = SUBMAT + RMM3 KI= 30.057944046992 HA= 260.066909005476 XC= -23.855605932926 LO= -546.069008268404 NL= 17.374688604262 EW= 183.819960808961 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10654 284 1 20 ---- TOTAL ENERGY FOR 10654 -TH ITER= -78.605108945779 edel = 0.278986D-05 : SOLVER = SUBMAT + RMM3 KI= 30.058378177203 HA= 260.070748318661 XC= -23.855650372451 LO= -546.073865720803 NL= 17.375319842650 EW= 183.819960808961 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines (10654) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 23.39 8 1 2 8 m_XC_cal_potential 0.03500 20.47 2 2 3 11 betar_dot_Psi 0.03000 17.54 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02800 16.37 36 4 5 16 evolve_WFs_in_subspace 0.01300 7.60 2 5 6 22 m_CD_softpart 0.00700 4.09 1 6 7 12 energy_eigen_values 0.00600 3.51 2 7 8 10 modified_gram_schmidt 0.00200 1.17 2 8 9 23 m_CD_hardpart 0.00100 0.58 1 9 10 25 m_CD_mix_pulay 0.00100 0.58 1 10 Total cputime of ( 10654 )-th iteration 0.17100 / 2309.310 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10655 284 1 21 ---- TOTAL ENERGY FOR 10655 -TH ITER= -78.605139599388 edel = -0.306536D-04 : SOLVER = SUBMAT + RMM3 KI= 30.056936542033 HA= 260.027477169808 XC= -23.855078020041 LO= -546.029006105772 NL= 17.374570005624 EW= 183.819960808961 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines (10655) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03800 23.75 8 1 2 11 betar_dot_Psi 0.03100 19.37 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 16.88 36 3 4 8 m_XC_cal_potential 0.02400 15.00 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.75 2 5 6 22 m_CD_softpart 0.00700 4.38 1 6 7 12 energy_eigen_values 0.00600 3.75 2 7 8 10 modified_gram_schmidt 0.00400 2.50 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 10 25 m_CD_mix_pulay 0.00100 0.62 1 10 Total cputime of ( 10655 )-th iteration 0.16000 / 2309.470 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10656 284 1 22 ---- TOTAL ENERGY FOR 10656 -TH ITER= -78.605162385398 edel = -0.227860D-04 : SOLVER = SUBMAT + RMM3 KI= 30.054757454639 HA= 259.961353634632 XC= -23.854191242138 LO= -545.960628276662 NL= 17.373585235170 EW= 183.819960808961 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10657 284 1 23 ---- TOTAL ENERGY FOR 10657 -TH ITER= -78.605164755229 edel = -0.236983D-05 : SOLVER = SUBMAT + RMM3 KI= 30.053729286360 HA= 259.932720946683 XC= -23.853794554345 LO= -545.930939649636 NL= 17.373158406747 EW= 183.819960808961 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10658 284 1 24 ---- TOTAL ENERGY FOR 10658 -TH ITER= -78.605164695314 edel = 0.599157D-07 : SOLVER = SUBMAT + RMM3 KI= 30.053606930927 HA= 259.923448766654 XC= -23.853750474201 LO= -545.921649663033 NL= 17.373218935378 EW= 183.819960808961 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10659 284 1 25 ---- TOTAL ENERGY FOR 10659 -TH ITER= -78.605164821429 edel = -0.126116D-06 : SOLVER = SUBMAT + RMM3 KI= 30.053552340070 HA= 259.921502258070 XC= -23.853729313810 LO= -545.919632467782 NL= 17.373181553061 EW= 183.819960808961 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10660 284 1 26 ---- TOTAL ENERGY FOR 10660 -TH ITER= -78.605165324390 edel = -0.502961D-06 : SOLVER = SUBMAT + RMM3 KI= 30.053846380469 HA= 259.931045223675 XC= -23.853846345590 LO= -545.929480735059 NL= 17.373309343156 EW= 183.819960808961 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10661 284 1 27 ---- TOTAL ENERGY FOR 10661 -TH ITER= -78.605165374555 edel = -0.501651D-07 : SOLVER = SUBMAT + RMM3 KI= 30.053971348584 HA= 259.934120327981 XC= -23.853895460390 LO= -545.932693717384 NL= 17.373371317694 EW= 183.819960808961 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10662 284 1 28 ---- TOTAL ENERGY FOR 10662 -TH ITER= -78.605165405759 edel = -0.312035D-07 : SOLVER = SUBMAT + RMM3 KI= 30.053907902680 HA= 259.932101811695 XC= -23.853870321099 LO= -545.930615600749 NL= 17.373349992753 EW= 183.819960808961 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10663 284 1 29 ---- TOTAL ENERGY FOR 10663 -TH ITER= -78.605165430217 edel = -0.244587D-07 : SOLVER = SUBMAT + RMM3 KI= 30.053907939749 HA= 259.932949750740 XC= -23.853870581907 LO= -545.931464075613 NL= 17.373350727853 EW= 183.819960808961 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10664 284 1 30 ---- TOTAL ENERGY FOR 10664 -TH ITER= -78.605165435630 edel = -0.541286D-08 : SOLVER = SUBMAT + RMM3 KI= 30.053902760069 HA= 259.933022764757 XC= -23.853868531863 LO= -545.931529885738 NL= 17.373346648185 EW= 183.819960808961 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10665 284 1 31 ---- TOTAL ENERGY FOR 10665 -TH ITER= -78.605165438584 edel = -0.295363D-08 : SOLVER = SUBMAT + RMM3 KI= 30.053894720880 HA= 259.932748753739 XC= -23.853865395873 LO= -545.931247148980 NL= 17.373342822689 EW= 183.819960808961 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10666 284 1 32 ---- TOTAL ENERGY FOR 10666 -TH ITER= -78.605165440266 edel = -0.168235D-08 : SOLVER = SUBMAT + RMM3 KI= 30.053887972121 HA= 259.932627136786 XC= -23.853862661698 LO= -545.931118381200 NL= 17.373339684764 EW= 183.819960808961 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1682D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.994047113722D-03 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 10666 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.293698 5.396218 12.046884 -0.000172 0.000000 0.000979 0.000994 !forc 2 11 9.879455 1.798739 32.652026 0.000172 0.000000 -0.000979 0.000994 !forc 3 2 8.409485 5.396218 10.631899 -0.000001 0.000000 0.000874 0.000874 !forc 4 12 5.763668 1.798739 34.067010 0.000001 0.000000 -0.000874 0.000874 !forc 5 3 3.808743 1.798739 9.307215 -0.000002 0.000000 0.000768 0.000768 !forc 6 13 10.364411 5.396218 35.391695 0.000002 0.000000 -0.000768 0.000768 !forc 7 4 10.469847 1.798739 9.131734 0.000031 0.000000 0.000733 0.000734 !forc 8 14 3.703306 5.396218 35.567175 -0.000031 0.000000 -0.000733 0.000734 !forc 9 6 6.986746 1.798739 6.182629 0.000022 0.000000 0.000483 0.000483 !forc 10 16 7.186407 5.396218 38.516281 -0.000022 0.000000 -0.000483 0.000483 STRESS TENSOR KI 0.0043452466 -0.0000000000 0.0000093329 -0.0000000000 0.0043608116 0.0000000000 0.0000093329 0.0000000000 0.0044147334 STRESS TENSOR G1 -0.0004309133 0.0000000000 -0.0000046237 0.0000000000 -0.0004292183 -0.0000000000 -0.0000046237 -0.0000000000 -0.0004411058 STRESS TENSOR G2 0.0003053953 -0.0000000000 0.0000030652 -0.0000000000 0.0003053228 0.0000000000 0.0000030652 0.0000000000 0.0003115258 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014697268 0.0000000000 0.0000000000 0.0000000000 -0.0014697268 -0.0000000000 0.0000000000 -0.0000000000 -0.0014697268 STRESS TENSOR XC -0.0015952448 0.0000000000 -0.0000015585 0.0000000000 -0.0015936224 -0.0000000000 -0.0000015585 -0.0000000000 -0.0015993068 STRESS TENSOR LO -0.1146310979 0.0000000000 0.0010216036 0.0000000000 -0.1166084163 -0.0000000000 0.0010216036 -0.0000000000 0.1101142360 STRESS TENSOR HA 0.0551899989 -0.0000000000 -0.0003244360 -0.0000000000 0.0560164211 0.0000000000 -0.0003244360 0.0000000000 -0.0544663291 STRESS TENSOR NL 0.0053192368 -0.0000000000 -0.0000539672 -0.0000000000 0.0053225913 0.0000000000 -0.0000539672 0.0000000000 0.0052884859 STRESS TENSOR EW 0.0513740205 -0.0000000000 -0.0006512756 -0.0000000000 0.0525051134 0.0000000000 -0.0006512756 0.0000000000 -0.0637534865 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000021601 -0.0000000000 -0.0000003007 -0.0000000000 0.0000028987 0.0000000000 -0.0000003007 0.0000000000 -0.0000016672 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000021601 -0.0000000000 -0.0000003007 -0.0000000000 0.0000028987 0.0000000000 -0.0000003007 0.0000000000 -0.0000016672 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.29369795 5.39621802 12.04688352 0.3027927 0.7500000 0.2695259 !ion 2 8.40948486 5.39621802 10.63189896 0.5917102 0.7500000 0.2380062 !ion 3 3.80874270 1.79873934 9.30721464 0.2684521 0.2500000 0.2082458 !ion 4 10.46984734 1.79873934 9.13173424 0.7362612 0.2500000 0.2045203 !ion 5 0.06252756 1.79873934 6.85681825 0.0050943 0.2500000 0.1533371 !ion 6 6.98674644 1.79873934 6.18262854 0.4913315 0.2500000 0.1384672 !ion 7 -0.00035144 5.39621802 4.20722835 0.0004066 0.7500000 0.0940839 !ion 8 7.13179727 5.39621802 3.60574714 0.5012546 0.7500000 0.0808461 !ion 9 3.36979324 5.39621802 1.29483012 0.2368022 0.7500000 0.0290561 !ion 10 10.87955646 5.39621802 1.28301761 0.7642316 0.7500000 0.0290160 !ion 11 9.87945541 1.79873934 32.65202563 0.6972073 0.2500000 0.7304741 !ion 12 5.76366849 1.79873934 34.06701018 0.4082898 0.2500000 0.7619938 !ion 13 10.36441066 5.39621802 35.39169450 0.7315479 0.7500000 0.7917542 !ion 14 3.70330602 5.39621802 35.56717490 0.2637388 0.7500000 0.7954797 !ion 15 -0.12779368 5.39621802 37.86108740 -0.0050943 0.7500000 0.8466629 !ion 16 7.18640692 5.39621802 38.51628060 0.5086685 0.7500000 0.8615328 !ion 17 -0.06491468 1.79873934 40.51067729 -0.0004066 0.2500000 0.9059161 !ion 18 7.04135608 1.79873934 41.09316200 0.4987454 0.2500000 0.9191539 !ion 19 10.80336011 1.79873934 43.40407903 0.7631978 0.2500000 0.9709439 !ion 20 3.29359689 1.79873934 43.41589153 0.2357684 0.2500000 0.9709840 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.07114076 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.012582 0.023286 0.030309 0.077678 0.089037 0.105425 ik = 2 0.036413 0.049210 0.055869 0.105465 0.106822 0.137073 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.03900 8 2 3 11 betar_dot_Psi 0.03000 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02500 36 4 5 26 m_Force_term_drv_of_flmt 0.01500 1 5 6 16 evolve_WFs_in_subspace 0.01300 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00400 2 8 9 10 modified_gram_schmidt 0.00400 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 28 m_Force_term_Elocal_and_Epc 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.302793 0.750000 0.269526 4.2937 5.3962 12.0469 1 1 1 !** 2 0.591710 0.750000 0.238006 8.4095 5.3962 10.6319 1 1 1 !** 3 0.268452 0.250000 0.208246 3.8087 1.7987 9.3072 1 1 1 !** 4 0.736261 0.250000 0.204520 10.4698 1.7987 9.1317 1 1 1 !** 5 0.005094 0.250000 0.153337 0.0625 1.7987 6.8568 1 1 1 !** 6 0.491331 0.250000 0.138467 6.9867 1.7987 6.1826 1 1 1 !** 7 0.000407 0.750000 0.094084 -0.0004 5.3962 4.2072 1 1 1 !** 8 0.501255 0.750000 0.080846 7.1318 5.3962 3.6057 1 1 1 !** 9 0.236802 0.750000 0.029056 3.3698 5.3962 1.2948 1 1 1 !** 10 0.764232 0.750000 0.029016 10.8796 5.3962 1.2830 1 1 1 !** 11 0.697207 0.250000 0.730474 9.8795 1.7987 32.6520 1 1 1 !** 12 0.408290 0.250000 0.761994 5.7637 1.7987 34.0670 1 1 1 !** 13 0.731548 0.750000 0.791754 10.3644 5.3962 35.3917 1 1 1 !** 14 0.263739 0.750000 0.795480 3.7033 5.3962 35.5672 1 1 1 !** 15 -0.005094 0.750000 0.846663 -0.1278 5.3962 37.8611 1 1 1 !** 16 0.508669 0.750000 0.861533 7.1864 5.3962 38.5163 1 1 1 !** 17 -0.000407 0.250000 0.905916 -0.0649 1.7987 40.5107 1 1 1 !** 18 0.498745 0.250000 0.919154 7.0414 1.7987 41.0932 1 1 1 !** 19 0.763198 0.250000 0.970944 10.8034 1.7987 43.4041 1 1 1 !** 20 0.235768 0.250000 0.970984 3.2936 1.7987 43.4159 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2384194751 -0.0000000000 -0.0189965032 b_vector -0.0000000000 7.1949573582 -0.0000000000 c_vector -0.0652661210 0.0000000000 44.7179056467 -- stress tensor obtained from iteration_unit_cell 284 -- 0.0000021601 -0.0000000000 -0.0000003007 -0.0000000000 0.0000028987 0.0000000000 -0.0000003007 0.0000000000 -0.0000016672 -- current cps and pos -- 4.2936979467 5.3962180186 12.0468835178 0.3027926566 0.7500000000 0.2695259392 8.4094848599 5.3962180186 10.6318989639 0.5917102398 0.7500000000 0.2380062133 3.8087426979 1.7987393395 9.3072146398 0.2684521339 0.2500000000 0.2082457610 10.4698473389 1.7987393395 9.1317342422 0.7362611844 0.2500000000 0.2045203258 0.0625275559 1.7987393395 6.8568182491 0.0050943348 0.2500000000 0.1533371236 6.9867464355 1.7987393395 6.1826285428 0.4913314756 0.2500000000 0.1384671762 -0.0003514390 5.3962180186 4.2072283549 0.0004065798 0.7500000000 0.0940839249 7.1317972717 5.3962180186 3.6057471395 0.5012546369 0.7500000000 0.0808461213 3.3697932429 5.3962180186 1.2948301156 0.2368022398 0.7500000000 0.0290561132 10.8795564608 5.3962180186 1.2830176113 0.7642316089 0.7500000000 0.0290160132 9.8794554074 1.7987393395 32.6520256257 0.6972073434 0.2500000000 0.7304740608 5.7636684942 1.7987393395 34.0670101795 0.4082897602 0.2500000000 0.7619937867 10.3644106562 5.3962180186 35.3916945036 0.7315478661 0.7500000000 0.7917542390 3.7033060152 5.3962180186 35.5671749013 0.2637388156 0.7500000000 0.7954796742 -0.1277936769 5.3962180186 37.8610873976 -0.0050943348 0.7500000000 0.8466628764 7.1864069186 5.3962180186 38.5162806007 0.5086685244 0.7500000000 0.8615328238 -0.0649146820 1.7987393395 40.5106772917 -0.0004065798 0.2500000000 0.9059160751 7.0413560824 1.7987393395 41.0931620040 0.4987453631 0.2500000000 0.9191538787 10.8033601112 1.7987393395 43.4040790278 0.7631977602 0.2500000000 0.9709438868 3.2935968933 1.7987393395 43.4158915322 0.2357683911 0.2500000000 0.9709839868 -- max. stress : 0.0000028987 -- -- force acting on the unit cell -- a_vector 0.0000307618 -0.0000000000 -0.0000042498 b_vector 0.0000000000 0.0000208563 0.0000000000 c_vector -0.0000135876 0.0000000000 -0.0000745318 -- BFGS force acting on the unit cell -- a_vector -0.0014200240 -0.0000000000 -0.0000793435 b_vector 0.0000000000 0.0001417792 0.0000000000 c_vector -0.0002513718 -0.0000000000 -0.0065079402 max: 0.0065079402 -- new lattice -- a_vector 14.2369994511 -0.0000000000 -0.0190758467 b_vector -0.0000000000 7.1950991374 -0.0000000000 c_vector -0.0655174928 0.0000000000 44.7113977065 -- new cps and pos -- 4.2932002226 5.3963243530 12.0451054345 0.3027926566 0.7500000000 0.2695259392 8.4085847890 5.3963243530 10.6303030854 0.5917102398 0.7500000000 0.2380062133 3.8083091423 1.7987747843 9.3058380890 0.2684521339 0.2500000000 0.2082457610 10.4687504196 1.7987747843 9.1303448186 0.7362611844 0.2500000000 0.2045203258 0.0624817772 1.7987747843 6.8558199361 0.0050943348 0.2500000000 0.1533371236 6.9860139263 1.7987747843 6.1816884227 0.4913314756 0.2500000000 0.1384671762 -0.0003756664 5.3963243530 4.2066160301 0.0004065798 0.7500000000 0.0940839249 7.1310651556 5.3963243530 3.6051812265 0.5012546369 0.7500000000 0.0808461213 3.3694496741 5.3963243530 1.2946222315 0.2368022398 0.7500000000 0.0290561132 10.8784639397 5.3963243530 1.2827681400 0.7642316089 0.7500000000 0.0290160132 9.8782817356 1.7987747843 32.6472164253 0.6972073434 0.2500000000 0.7304740608 5.7628971692 1.7987747843 34.0620187744 0.4082897602 0.2500000000 0.7619937867 10.3631728160 5.3963243530 35.3864837708 0.7315478661 0.7500000000 0.7917542390 3.7027315386 5.3963243530 35.5619770412 0.2637388156 0.7500000000 0.7954796742 -0.1279992700 5.3963243530 37.8555777704 -0.0050943348 0.7500000000 0.8466628764 7.1854680320 5.3963243530 38.5106334371 0.5086685244 0.7500000000 0.8615328238 -0.0651418264 1.7987747843 40.5047816764 -0.0004065798 0.2500000000 0.9059160751 7.0404168026 1.7987747843 41.0871406333 0.4987453631 0.2500000000 0.9191538787 10.8020322841 1.7987747843 43.3976996283 0.7631977602 0.2500000000 0.9709438868 3.2930180185 1.7987747843 43.4095537198 0.2357683911 0.2500000000 0.9709839868 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4413 0.0000 0.0002 14.2370 -0.0000 -0.0655 0.0000 0.8733 0.0000 -0.0000 7.1951 0.0000 0.0006 -0.0000 0.1405 -0.0191 -0.0000 44.7114 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.23701 a2= 7.19510 a3= 44.71145 a.u. a = 90.00000 b = 90.16073 g = 90.00000 deg. axis angle 19.57632 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4413 0.0000 0.0002 14.2370 -0.0000 -0.0655 0.0000 0.8733 0.0000 -0.0000 7.1951 0.0000 0.0006 -0.0000 0.1405 -0.0191 -0.0000 44.7114 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.293200223 5.396324353 12.045105434 0.000000000 2 8.408584789 5.396324353 10.630303085 0.000000000 3 3.808309142 1.798774784 9.305838089 0.000000000 4 10.468750420 1.798774784 9.130344819 0.000000000 5 0.062481777 1.798774784 6.855819936 0.000000000 6 6.986013926 1.798774784 6.181688423 0.000000000 7 -0.000375666 5.396324353 4.206616030 0.000000000 8 7.131065156 5.396324353 3.605181226 0.000000000 9 3.369449674 5.396324353 1.294622231 0.000000000 10 10.878463940 5.396324353 1.282768140 0.000000000 11 9.878281736 1.798774784 32.647216425 0.000000000 12 5.762897169 1.798774784 34.062018774 0.000000000 13 10.363172816 5.396324353 35.386483771 0.000000000 14 3.702731539 5.396324353 35.561977041 0.000000000 15 -0.127999270 5.396324353 37.855577770 0.000000000 16 7.185468032 5.396324353 38.510633437 0.000000000 17 -0.065141826 1.798774784 40.504781676 0.000000000 18 7.040416803 1.798774784 41.087140633 0.000000000 19 10.802032284 1.798774784 43.397699628 0.000000000 20 3.293018019 1.798774784 43.409553720 0.000000000 === Symmetrized internal coordinates === 1 0.302792657 0.750000000 0.269525939 2 0.591710240 0.750000000 0.238006213 3 0.268452134 0.250000000 0.208245761 4 0.736261184 0.250000000 0.204520326 5 0.005094335 0.250000000 0.153337124 6 0.491331476 0.250000000 0.138467176 7 0.000406580 0.750000000 0.094083925 8 0.501254637 0.750000000 0.080846121 9 0.236802240 0.750000000 0.029056113 10 0.764231609 0.750000000 0.029016013 11 0.697207343 0.250000000 0.730474061 12 0.408289760 0.250000000 0.761993787 13 0.731547866 0.750000000 0.791754239 14 0.263738816 0.750000000 0.795479674 15 -0.005094335 0.750000000 0.846662876 16 0.508668524 0.750000000 0.861532824 17 -0.000406580 0.250000000 0.905916075 18 0.498745363 0.250000000 0.919153879 19 0.763197760 0.250000000 0.970943887 20 0.235768391 0.250000000 0.970983987 === Lattice parameters === a ,b ,c = 14.23701223 7.19509914 44.71144571 Bohr alpha,beta,gamma = 90.00000000 90.16072718 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 3.5975 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 3.5975 -0.0000 -1.0000 -0.0000 0.5000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 57 KNXP,KNYP,KNZP = 19 10 57 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 57 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 4971 39573 39573 !pwBS kgp_reduced = 39573 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 39573 !kgp = 39573 !kgp_reduced = 39573 !|| ista_kngp, iend_kngp = 1, 1979, mp_kngp = 1979, kngp = 39573 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 769 n_rGpv = 19 10 57 mmdim = 38 20 114 !pwBS: g_list size = 38 20 114 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 228597376 228639808 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 145595520 145595648 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3275 0.0701 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1092 0.0701 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 4978 4978 6163 !# JJT(=sum(iba)) = 9903 MEAN GRV = 3.99972248 !# pwbs kg_gamma = 0 ! iba( 1) = 4925, nbase( 4925, 1) = 6163 ! iba( 2) = 4978, nbase( 4978, 2) = 5623 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 1979, mp_kgpm = 1979, kgpm = 39573 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4925 <> !|| ik = 2 iba( 2) = 4978 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002084669123 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2084669123D-02 alf = 2.166667 aamin = 13.000000 ! kg = 39573 newldg = 13173 Ewald sum = 0.183796151755D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.83700 1 1 2 8 m_XC_cal_potential 0.08900 4 2 3 15 m_ES_Vnonlocal_W 0.03900 8 3 4 11 betar_dot_Psi 0.03400 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03000 42 5 6 2 m_PP_vanderbilt_type 0.01900 2 6 7 26 m_Force_term_drv_of_flmt 0.01500 1 7 8 16 evolve_WFs_in_subspace 0.01300 2 8 9 4 m_PP_local_part 0.01300 1 9 10 12 energy_eigen_values 0.01000 4 10 11 10 modified_gram_schmidt 0.00700 4 11 12 22 m_CD_softpart 0.00700 1 12 13 25 m_CD_mix_pulay 0.00100 1 13 14 28 m_Force_term_Elocal_and_Epc 0.00100 1 14 15 30 m_CD_wd_chgq 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 10667 285 1 1 ---- TOTAL ENERGY FOR 10667 -TH ITER= -49.530295309503 edel = 0.290749D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.361154033978 HA= 199.972123495522 XC= -22.006439977314 LO= -480.228648897585 NL= 17.575482677154 EW= 183.796151755434 PC= 0.000000000000 EN= -0.000118396692 PHYSICALLY CORRECT ENERGY = -49.530236111157 ### Warning(4202): Number of <> = 1063, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines (10667) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06200 24.31 6 1 2 17 decide_correction_vector 0.05700 22.35 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 16.86 54 3 4 20 prepare_Hloc_phi 0.03800 14.90 6 4 5 15 m_ES_Vnonlocal_W 0.03300 12.94 8 5 6 8 m_XC_cal_potential 0.02400 9.41 2 6 7 11 betar_dot_Psi 0.02300 9.02 10 7 8 16 evolve_WFs_in_subspace 0.01400 5.49 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.31 6 9 10 22 m_CD_softpart 0.00800 3.14 1 10 Total cputime of ( 10667 )-th iteration 0.25500 / 2312.527 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10668 285 1 2 ---- TOTAL ENERGY FOR 10668 -TH ITER= -75.937617867956 edel = -0.264073D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.646472228146 HA= 280.447403287093 XC= -24.250759549454 LO= -569.343204500746 NL= 20.766318961332 EW= 183.796151755434 PC= 0.000000000000 EN= -0.000000049763 PHYSICALLY CORRECT ENERGY = -75.937617843075 ### Warning(4202): Number of <> = 61, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10669 285 1 3 ---- TOTAL ENERGY FOR 10669 -TH ITER= -77.738072415374 edel = -0.180045D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.628395043898 HA= 277.047752489988 XC= -24.365768461584 LO= -565.483598014550 NL= 19.638994771439 EW= 183.796151755434 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10670 285 1 4 ---- TOTAL ENERGY FOR 10670 -TH ITER= -78.202099727990 edel = -0.464027D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.205505585251 HA= 273.476958554271 XC= -24.270376251141 LO= -561.310623876846 NL= 18.900284505041 EW= 183.796151755434 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10671 285 1 5 ---- TOTAL ENERGY FOR 10671 -TH ITER= -78.438465949670 edel = -0.236366D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.327781829164 HA= 269.669227152177 XC= -23.959123535662 LO= -555.903220124841 NL= 17.630716974058 EW= 183.796151755434 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10672 285 1 6 ---- TOTAL ENERGY FOR 10672 -TH ITER= -78.470517828080 edel = -0.320519D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.331388363433 HA= 268.946786773438 XC= -23.958905935585 LO= -555.181347031471 NL= 17.595408246672 EW= 183.796151755434 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10673 285 1 7 ---- TOTAL ENERGY FOR 10673 -TH ITER= -78.520165569423 edel = -0.496477D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.323981685867 HA= 267.176062285179 XC= -23.957578888807 LO= -553.351416316154 NL= 17.492633909058 EW= 183.796151755434 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10674 285 1 8 ---- TOTAL ENERGY FOR 10674 -TH ITER= -78.532560449705 edel = -0.123949D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.290889700627 HA= 266.651752412430 XC= -23.945256264090 LO= -552.784236582278 NL= 17.458138528172 EW= 183.796151755434 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 18, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10675 285 1 9 ---- TOTAL ENERGY FOR 10675 -TH ITER= -78.573971622488 edel = -0.414112D-01 : SOLVER = SUBMAT + RMM3 KI= 30.191191853391 HA= 264.168286851802 XC= -23.907205874070 LO= -550.254553560001 NL= 17.432157350956 EW= 183.796151755434 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1291, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines (10675) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03200 20.13 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03000 18.87 36 2 3 8 m_XC_cal_potential 0.02400 15.09 2 3 4 11 betar_dot_Psi 0.02300 14.47 10 4 5 16 evolve_WFs_in_subspace 0.01700 10.69 2 5 6 10 modified_gram_schmidt 0.01200 7.55 2 6 7 22 m_CD_softpart 0.00700 4.40 1 7 8 12 energy_eigen_values 0.00500 3.14 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 10675 )-th iteration 0.15900 / 2314.471 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10676 285 1 10 ---- TOTAL ENERGY FOR 10676 -TH ITER= -78.587275461997 edel = -0.133038D-01 : SOLVER = SUBMAT + RMM3 KI= 30.139691406704 HA= 262.728510062982 XC= -23.888443676406 LO= -548.774135675746 NL= 17.410950665034 EW= 183.796151755434 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 417, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10677 285 1 11 ---- TOTAL ENERGY FOR 10677 -TH ITER= -78.590774198375 edel = -0.349874D-02 : SOLVER = SUBMAT + RMM3 KI= 30.150599782601 HA= 262.812076484851 XC= -23.892381210351 LO= -548.875263737876 NL= 17.418042726966 EW= 183.796151755434 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2866, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10678 285 1 12 ---- TOTAL ENERGY FOR 10678 -TH ITER= -78.592501600158 edel = -0.172740D-02 : SOLVER = SUBMAT + RMM3 KI= 30.144819237430 HA= 261.775642672923 XC= -23.889185689058 LO= -547.824838997581 NL= 17.404909420694 EW= 183.796151755434 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3533, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10679 285 1 13 ---- TOTAL ENERGY FOR 10679 -TH ITER= -78.601133416193 edel = -0.863182D-02 : SOLVER = SUBMAT + RMM3 KI= 30.110847685218 HA= 260.609526278020 XC= -23.876017412987 LO= -546.636211868095 NL= 17.394570146217 EW= 183.796151755434 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3670, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10680 285 1 14 ---- TOTAL ENERGY FOR 10680 -TH ITER= -78.603581109867 edel = -0.244769D-02 : SOLVER = SUBMAT + RMM3 KI= 30.083990487087 HA= 259.555330519799 XC= -23.864268601490 LO= -545.570228083576 NL= 17.395442812878 EW= 183.796151755434 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3833, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10681 285 1 15 ---- TOTAL ENERGY FOR 10681 -TH ITER= -78.603234790104 edel = 0.346320D-03 : SOLVER = SUBMAT + RMM3 KI= 30.054773759117 HA= 259.131255570916 XC= -23.853836086856 LO= -545.104560679912 NL= 17.372980891196 EW= 183.796151755434 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1313, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10682 285 1 16 ---- TOTAL ENERGY FOR 10682 -TH ITER= -78.604972188078 edel = -0.173740D-02 : SOLVER = SUBMAT + RMM3 KI= 30.066002251537 HA= 259.978562338659 XC= -23.858053912615 LO= -545.967732785848 NL= 17.380098164755 EW= 183.796151755434 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1166, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10683 285 1 17 ---- TOTAL ENERGY FOR 10683 -TH ITER= -78.605039985490 edel = -0.677974D-04 : SOLVER = SUBMAT + RMM3 KI= 30.059833638532 HA= 259.976040184935 XC= -23.856008737901 LO= -545.956386283098 NL= 17.375329456607 EW= 183.796151755434 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10684 285 1 18 ---- TOTAL ENERGY FOR 10684 -TH ITER= -78.605022106964 edel = 0.178785D-04 : SOLVER = SUBMAT + RMM3 KI= 30.061927442290 HA= 260.120161021727 XC= -23.857264215150 LO= -546.101538324405 NL= 17.375540213140 EW= 183.796151755434 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10685 285 1 19 ---- TOTAL ENERGY FOR 10685 -TH ITER= -78.605015042793 edel = 0.706417D-05 : SOLVER = SUBMAT + RMM3 KI= 30.060563086118 HA= 260.128528098002 XC= -23.856674556988 LO= -546.108486255747 NL= 17.374902830387 EW= 183.796151755434 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10686 285 1 20 ---- TOTAL ENERGY FOR 10686 -TH ITER= -78.605081140088 edel = -0.660973D-04 : SOLVER = SUBMAT + RMM3 KI= 30.058325448396 HA= 260.038793885858 XC= -23.855737910482 LO= -546.017188879833 NL= 17.374574560538 EW= 183.796151755434 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10687 285 1 21 ---- TOTAL ENERGY FOR 10687 -TH ITER= -78.605111634974 edel = -0.304949D-04 : SOLVER = SUBMAT + RMM3 KI= 30.055851985952 HA= 259.918443367724 XC= -23.854734520880 LO= -545.894499269001 NL= 17.373675045795 EW= 183.796151755434 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10688 285 1 22 ---- TOTAL ENERGY FOR 10688 -TH ITER= -78.605114764154 edel = -0.312918D-05 : SOLVER = SUBMAT + RMM3 KI= 30.056097709336 HA= 259.894487910523 XC= -23.854824222245 LO= -545.871170621281 NL= 17.374142704079 EW= 183.796151755434 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10689 285 1 23 ---- TOTAL ENERGY FOR 10689 -TH ITER= -78.605115247723 edel = -0.483569D-06 : SOLVER = SUBMAT + RMM3 KI= 30.056231367911 HA= 259.886740328836 XC= -23.854862447748 LO= -545.863543536134 NL= 17.374167283978 EW= 183.796151755434 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10690 285 1 24 ---- TOTAL ENERGY FOR 10690 -TH ITER= -78.605116444918 edel = -0.119719D-05 : SOLVER = SUBMAT + RMM3 KI= 30.056392751476 HA= 259.897359896765 XC= -23.854928875076 LO= -545.874336008507 NL= 17.374244034989 EW= 183.796151755434 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10691 285 1 25 ---- TOTAL ENERGY FOR 10691 -TH ITER= -78.605116808056 edel = -0.363138D-06 : SOLVER = SUBMAT + RMM3 KI= 30.056342265478 HA= 259.901268475803 XC= -23.854911661837 LO= -545.878202239618 NL= 17.374234596685 EW= 183.796151755434 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10692 285 1 26 ---- TOTAL ENERGY FOR 10692 -TH ITER= -78.605117132619 edel = -0.324563D-06 : SOLVER = SUBMAT + RMM3 KI= 30.056462466416 HA= 259.910486596392 XC= -23.854956763309 LO= -545.887544069051 NL= 17.374282881498 EW= 183.796151755434 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10693 285 1 27 ---- TOTAL ENERGY FOR 10693 -TH ITER= -78.605117146624 edel = -0.140057D-07 : SOLVER = SUBMAT + RMM3 KI= 30.056553018778 HA= 259.917143549937 XC= -23.854989770792 LO= -545.894275965789 NL= 17.374300265807 EW= 183.796151755434 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10694 285 1 28 ---- TOTAL ENERGY FOR 10694 -TH ITER= -78.605117237890 edel = -0.912656D-07 : SOLVER = SUBMAT + RMM3 KI= 30.056475486565 HA= 259.912777131226 XC= -23.854959791806 LO= -545.889816463813 NL= 17.374254644504 EW= 183.796151755434 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10695 285 1 29 ---- TOTAL ENERGY FOR 10695 -TH ITER= -78.605117258216 edel = -0.203258D-07 : SOLVER = SUBMAT + RMM3 KI= 30.056485908601 HA= 259.913352177743 XC= -23.854963615514 LO= -545.890409115787 NL= 17.374265631306 EW= 183.796151755434 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10696 285 1 30 ---- TOTAL ENERGY FOR 10696 -TH ITER= -78.605117268603 edel = -0.103871D-07 : SOLVER = SUBMAT + RMM3 KI= 30.056482190608 HA= 259.913143161049 XC= -23.854962320099 LO= -545.890201678675 NL= 17.374269623080 EW= 183.796151755434 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10697 285 1 31 ---- TOTAL ENERGY FOR 10697 -TH ITER= -78.605117277587 edel = -0.898373D-08 : SOLVER = SUBMAT + RMM3 KI= 30.056468940831 HA= 259.911895576263 XC= -23.854957087513 LO= -545.888943639320 NL= 17.374267176717 EW= 183.796151755434 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10698 285 1 32 ---- TOTAL ENERGY FOR 10698 -TH ITER= -78.605117287251 edel = -0.966469D-08 : SOLVER = SUBMAT + RMM3 KI= 30.056454682274 HA= 259.911055473019 XC= -23.854951628369 LO= -545.888088436329 NL= 17.374260866719 EW= 183.796151755434 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10699 285 1 33 ---- TOTAL ENERGY FOR 10699 -TH ITER= -78.605117288942 edel = -0.169108D-08 : SOLVER = SUBMAT + RMM3 KI= 30.056451115811 HA= 259.911286021720 XC= -23.854950583691 LO= -545.888314270456 NL= 17.374258672239 EW= 183.796151755434 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1691D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 10699 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.293200 5.396324 12.045105 -0.000200 0.000000 0.001013 0.001032 !forc 2 11 9.878282 1.798775 32.647216 0.000200 0.000000 -0.001013 0.001032 !forc 3 2 8.408585 5.396324 10.630303 0.000025 0.000000 0.000892 0.000892 !forc 4 12 5.762897 1.798775 34.062019 -0.000025 0.000000 -0.000892 0.000892 !forc 5 3 3.808309 1.798775 9.305838 -0.000013 0.000000 0.000803 0.000803 !forc 6 13 10.363173 5.396324 35.386484 0.000013 0.000000 -0.000803 0.000803 !forc 7 4 10.468750 1.798775 9.130345 0.000041 0.000000 0.000773 0.000774 !forc 8 14 3.702732 5.396324 35.561977 -0.000041 0.000000 -0.000773 0.000774 !forc 9 6 6.986014 1.798775 6.181688 0.000029 0.000000 0.000449 0.000450 !forc 10 16 7.185468 5.396324 38.510633 -0.000029 0.000000 -0.000449 0.000450 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 39573 newldg = 13173 Ewald sum = 0.183596903506D+03 << CPU Time Consumption -- TOP 10 Subroutines (10699) >> no id subroutine name time(sec) r(%) count no(2) 1 8 m_XC_cal_potential 0.03600 17.82 3 1 2 13 m_ES_WF_in_Rspace(1) 0.03400 16.83 42 2 3 15 m_ES_Vnonlocal_W 0.03100 15.35 8 3 4 11 betar_dot_Psi 0.02900 14.36 12 4 5 26 m_Force_term_drv_of_flmt 0.01500 7.43 1 5 6 10 modified_gram_schmidt 0.01400 6.93 4 6 7 16 evolve_WFs_in_subspace 0.01400 6.93 2 7 8 12 energy_eigen_values 0.01100 5.45 4 8 9 22 m_CD_softpart 0.00700 3.47 1 9 10 25 m_CD_mix_pulay 0.00200 0.99 1 10 Total cputime of ( 10699 )-th iteration 0.20200 / 2318.296 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10700 285 2 1 ---- TOTAL ENERGY FOR 10700 -TH ITER= -78.605142745832 edel = -0.254569D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.052606482867 HA= 259.712631355842 XC= -23.853371848688 LO= -545.486919321771 NL= 17.373007079506 EW= 183.596903506413 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines (10700) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05900 23.05 6 1 2 17 decide_correction_vector 0.05800 22.66 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 17.19 54 3 4 20 prepare_Hloc_phi 0.03900 15.23 6 4 5 15 m_ES_Vnonlocal_W 0.03400 13.28 8 5 6 11 betar_dot_Psi 0.02300 8.98 10 6 7 8 m_XC_cal_potential 0.02300 8.98 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.47 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.30 6 9 10 22 m_CD_softpart 0.00800 3.12 1 10 Total cputime of ( 10700 )-th iteration 0.25600 / 2318.552 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10701 285 2 2 ---- TOTAL ENERGY FOR 10701 -TH ITER= -78.605142811987 edel = -0.661542D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.052537223223 HA= 259.704722857134 XC= -23.853349536247 LO= -545.479123900026 NL= 17.373167037516 EW= 183.596903506413 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10702 285 2 3 ---- TOTAL ENERGY FOR 10702 -TH ITER= -78.605142916899 edel = -0.104913D-06 : SOLVER = SUBMAT + RMM3 KI= 30.052608303417 HA= 259.706841738726 XC= -23.853377956554 LO= -545.481340408208 NL= 17.373221899306 EW= 183.596903506413 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 8 Subroutines (10702) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 21.15 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02800 17.95 36 2 3 8 m_XC_cal_potential 0.02400 15.38 2 3 4 11 betar_dot_Psi 0.02400 15.38 10 4 5 16 evolve_WFs_in_subspace 0.01400 8.97 2 5 6 10 modified_gram_schmidt 0.01200 7.69 2 6 7 22 m_CD_softpart 0.00700 4.49 1 7 8 12 energy_eigen_values 0.00500 3.21 2 8 Total cputime of ( 10702 )-th iteration 0.15600 / 2318.964 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10703 285 2 4 ---- TOTAL ENERGY FOR 10703 -TH ITER= -78.605142994773 edel = -0.778734D-07 : SOLVER = SUBMAT + RMM3 KI= 30.052676340809 HA= 259.709604809359 XC= -23.853402401081 LO= -545.484178086283 NL= 17.373252836010 EW= 183.596903506413 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10704 285 2 5 ---- TOTAL ENERGY FOR 10704 -TH ITER= -78.605143049210 edel = -0.544374D-07 : SOLVER = SUBMAT + RMM3 KI= 30.052771108584 HA= 259.714399757769 XC= -23.853437205105 LO= -545.489098444609 NL= 17.373318227738 EW= 183.596903506413 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10705 285 2 6 ---- TOTAL ENERGY FOR 10705 -TH ITER= -78.605143051799 edel = -0.258885D-08 : SOLVER = SUBMAT + RMM3 KI= 30.052771787010 HA= 259.714504041326 XC= -23.853436739416 LO= -545.489204646791 NL= 17.373318999658 EW= 183.596903506413 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines (10705) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03200 19.75 8 1 2 8 m_XC_cal_potential 0.02700 16.67 2 2 3 13 m_ES_WF_in_Rspace(1) 0.02500 15.43 36 3 4 11 betar_dot_Psi 0.02500 15.43 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.26 2 5 6 10 modified_gram_schmidt 0.01200 7.41 2 6 7 22 m_CD_softpart 0.00800 4.94 1 7 8 12 energy_eigen_values 0.00400 2.47 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 Total cputime of ( 10705 )-th iteration 0.16200 / 2319.438 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10706 285 2 7 ---- TOTAL ENERGY FOR 10706 -TH ITER= -78.605143052185 edel = -0.386095D-09 : SOLVER = SUBMAT + RMM3 KI= 30.052777603339 HA= 259.714704791637 XC= -23.853438439780 LO= -545.489416971211 NL= 17.373326457417 EW= 183.596903506413 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.3861D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.959331204506D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 10706 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.292500 5.396324 12.048650 -0.000138 0.000000 0.000949 0.000959 !forc 2 11 9.878982 1.798775 32.643671 0.000138 0.000000 -0.000949 0.000959 !forc 3 2 8.408672 5.396324 10.633424 -0.000036 0.000000 0.000872 0.000873 !forc 4 12 5.762810 1.798775 34.058898 0.000036 0.000000 -0.000872 0.000873 !forc 5 3 3.808263 1.798775 9.308650 0.000011 0.000000 0.000734 0.000734 !forc 6 13 10.363219 5.396324 35.383672 -0.000011 0.000000 -0.000734 0.000734 !forc 7 4 10.468892 1.798775 9.133049 0.000025 0.000000 0.000707 0.000707 !forc 8 14 3.702590 5.396324 35.559272 -0.000025 0.000000 -0.000707 0.000707 !forc 9 6 6.986117 1.798775 6.183260 0.000012 0.000000 0.000533 0.000534 !forc 10 16 7.185365 5.396324 38.509061 -0.000012 0.000000 -0.000533 0.000534 STRESS TENSOR KI 0.0043464113 0.0000000000 0.0000093459 0.0000000000 0.0043615539 -0.0000000000 0.0000093459 -0.0000000000 0.0044153019 STRESS TENSOR G1 -0.0004310173 -0.0000000000 -0.0000046277 -0.0000000000 -0.0004293167 0.0000000000 -0.0000046277 0.0000000000 -0.0004411869 STRESS TENSOR G2 0.0003054708 0.0000000000 0.0000030678 0.0000000000 0.0003053940 -0.0000000000 0.0000030678 -0.0000000000 0.0003115849 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014700314 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014700314 0.0000000000 0.0000000000 0.0000000000 -0.0014700314 STRESS TENSOR XC -0.0015955779 -0.0000000000 -0.0000015599 -0.0000000000 -0.0015939540 0.0000000000 -0.0000015599 0.0000000000 -0.0015996334 STRESS TENSOR LO -0.1145605976 -0.0000000000 0.0010228608 -0.0000000000 -0.1165381051 0.0000000000 0.0010228608 0.0000000000 0.1100427035 STRESS TENSOR HA 0.0551553422 0.0000000000 -0.0003250071 0.0000000000 0.0559813725 -0.0000000000 -0.0003250071 -0.0000000000 -0.0544314349 STRESS TENSOR NL 0.0053202313 0.0000000000 -0.0000539355 0.0000000000 0.0053238107 -0.0000000000 -0.0000539355 -0.0000000000 0.0052895256 STRESS TENSOR EW 0.0513363712 0.0000000000 -0.0006519542 0.0000000000 0.0524681507 -0.0000000000 -0.0006519542 -0.0000000000 -0.0637185232 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000021805 0.0000000000 -0.0000002501 0.0000000000 0.0000028287 0.0000000000 -0.0000002501 0.0000000000 -0.0000020606 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000021805 0.0000000000 -0.0000002501 0.0000000000 0.0000028287 0.0000000000 -0.0000002501 0.0000000000 -0.0000020606 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.29249950 5.39632435 12.04865042 0.3027438 0.7500000 0.2696052 !ion 2 8.40867199 5.39632435 10.63342383 0.5917167 0.7500000 0.2380760 !ion 3 3.80826326 1.79877478 9.30864985 0.2684492 0.2500000 0.2083086 !ion 4 10.46889223 1.79877478 9.13304937 0.7362714 0.2500000 0.2045808 !ion 5 0.06256519 1.79877478 6.85736728 0.0051004 0.2500000 0.1533717 !ion 6 6.98611661 1.79877478 6.18326042 0.4913388 0.2500000 0.1385023 !ion 7 -0.00032465 5.39632435 4.20790306 0.0004103 0.7500000 0.0941127 !ion 8 7.13104259 5.39632435 3.60646105 0.5012532 0.7500000 0.0808747 !ion 9 3.36936946 5.39632435 1.29469895 0.2367966 0.7500000 0.0290578 !ion 10 10.87849402 5.39632435 1.28292345 0.7642337 0.7500000 0.0290195 !ion 11 9.87898245 1.79877478 32.64367144 0.6972562 0.2500000 0.7303948 !ion 12 5.76280997 1.79877478 34.05889803 0.4082833 0.2500000 0.7619240 !ion 13 10.36321870 5.39632435 35.38367201 0.7315508 0.7500000 0.7916914 !ion 14 3.70258972 5.39632435 35.55927249 0.2637286 0.7500000 0.7954192 !ion 15 -0.12808268 5.39632435 37.85403042 -0.0051004 0.7500000 0.8466283 !ion 16 7.18536535 5.39632435 38.50906144 0.5086612 0.7500000 0.8614977 !ion 17 -0.06519284 1.79877478 40.50349465 -0.0004103 0.2500000 0.9058873 !ion 18 7.04043937 1.79877478 41.08586081 0.4987468 0.2500000 0.9191253 !ion 19 10.80211250 1.79877478 43.39762291 0.7632034 0.2500000 0.9709422 !ion 20 3.29298794 1.79877478 43.40939841 0.2357663 0.2500000 0.9709805 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.06806657 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.012662 0.023331 0.030351 0.077730 0.089086 0.105471 ik = 2 0.036476 0.049247 0.055910 0.105506 0.106872 0.136847 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 10 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.03300 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 36 3 4 11 betar_dot_Psi 0.02400 10 4 5 26 m_Force_term_drv_of_flmt 0.01500 1 5 6 16 evolve_WFs_in_subspace 0.01400 2 6 7 10 modified_gram_schmidt 0.01100 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00500 2 9 10 30 m_CD_wd_chgq 0.00100 1 10 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.302744 0.750000 0.269605 4.2925 5.3963 12.0487 1 1 1 !** 2 0.591717 0.750000 0.238076 8.4087 5.3963 10.6334 1 1 1 !** 3 0.268449 0.250000 0.208309 3.8083 1.7988 9.3086 1 1 1 !** 4 0.736271 0.250000 0.204581 10.4689 1.7988 9.1330 1 1 1 !** 5 0.005100 0.250000 0.153372 0.0626 1.7988 6.8574 1 1 1 !** 6 0.491339 0.250000 0.138502 6.9861 1.7988 6.1833 1 1 1 !** 7 0.000410 0.750000 0.094113 -0.0003 5.3963 4.2079 1 1 1 !** 8 0.501253 0.750000 0.080875 7.1310 5.3963 3.6065 1 1 1 !** 9 0.236797 0.750000 0.029058 3.3694 5.3963 1.2947 1 1 1 !** 10 0.764234 0.750000 0.029019 10.8785 5.3963 1.2829 1 1 1 !** 11 0.697256 0.250000 0.730395 9.8790 1.7988 32.6437 1 1 1 !** 12 0.408283 0.250000 0.761924 5.7628 1.7988 34.0589 1 1 1 !** 13 0.731551 0.750000 0.791691 10.3632 5.3963 35.3837 1 1 1 !** 14 0.263729 0.750000 0.795419 3.7026 5.3963 35.5593 1 1 1 !** 15 -0.005100 0.750000 0.846628 -0.1281 5.3963 37.8540 1 1 1 !** 16 0.508661 0.750000 0.861498 7.1854 5.3963 38.5091 1 1 1 !** 17 -0.000410 0.250000 0.905887 -0.0652 1.7988 40.5035 1 1 1 !** 18 0.498747 0.250000 0.919125 7.0404 1.7988 41.0859 1 1 1 !** 19 0.763203 0.250000 0.970942 10.8021 1.7988 43.3976 1 1 1 !** 20 0.235766 0.250000 0.970981 3.2930 1.7988 43.4094 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2369994511 -0.0000000000 -0.0190758467 b_vector -0.0000000000 7.1950991374 -0.0000000000 c_vector -0.0655174928 0.0000000000 44.7113977065 -- stress tensor obtained from iteration_unit_cell 285 -- 0.0000021805 0.0000000000 -0.0000002501 0.0000000000 0.0000028287 0.0000000000 -0.0000002501 0.0000000000 -0.0000020606 -- current cps and pos -- 4.2924995043 5.3963243530 12.0486504169 0.3027438033 0.7500000000 0.2696052043 8.4086719932 5.3963243530 10.6334238279 0.5917166862 0.7500000000 0.2380760135 3.8082632609 1.7987747843 9.3086498537 0.2684492006 0.2500000000 0.2083086467 10.4688922337 1.7987747843 9.1330493686 0.7362714238 0.2500000000 0.2045808192 0.0625651863 1.7987747843 6.8573672824 0.0051003526 0.2500000000 0.1533717336 6.9861166083 1.7987747843 6.1832604212 0.4913388498 0.2500000000 0.1385023382 -0.0003246491 5.3963243530 4.2079030552 0.0004102957 0.7500000000 0.0941127117 7.1310425860 5.3963243530 3.6064610543 0.5012531834 0.7500000000 0.0808747449 3.3693694552 5.3963243530 1.2946989518 0.2367966131 0.7500000000 0.0290578267 10.8784940183 5.3963243530 1.2829234507 0.7642337376 0.7500000000 0.0290194877 9.8789824539 1.7987747843 32.6436714429 0.6972561967 0.2500000000 0.7303947957 5.7628099650 1.7987747843 34.0588980319 0.4082833138 0.2500000000 0.7619239865 10.3632186973 5.3963243530 35.3836720061 0.7315507994 0.7500000000 0.7916913533 3.7025897245 5.3963243530 35.5592724912 0.2637285762 0.7500000000 0.7954191808 -0.1280826791 5.3963243530 37.8540304240 -0.0051003526 0.7500000000 0.8466282664 7.1853653499 5.3963243530 38.5090614385 0.5086611502 0.7500000000 0.8614976618 -0.0651928437 1.7987747843 40.5034946512 -0.0004102957 0.2500000000 0.9058872883 7.0404393723 1.7987747843 41.0858608055 0.4987468166 0.2500000000 0.9191252551 10.8021125030 1.7987747843 43.3976229080 0.7632033869 0.2500000000 0.9709421733 3.2929879400 1.7987747843 43.4093984091 0.2357662624 0.2500000000 0.9709805123 -- max. stress : 0.0000028287 -- -- force acting on the unit cell -- a_vector 0.0000310484 -0.0000000000 -0.0000035217 b_vector 0.0000000000 0.0000203530 0.0000000000 c_vector -0.0000113262 0.0000000000 -0.0000921152 !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0017926142 -0.0000000000 -0.0000973920 b_vector 0.0000000000 0.0001700900 0.0000000000 c_vector -0.0003085576 -0.0000000000 -0.0081620679 max: 0.0081620679 -- new lattice -- a_vector 14.2352068369 -0.0000000000 -0.0191732386 b_vector -0.0000000000 7.1952692274 -0.0000000000 c_vector -0.0658260504 0.0000000000 44.7032356386 -- new cps and pos -- 4.2918736128 5.3964519205 12.0464203961 0.3027438033 0.7500000000 0.2696052043 8.4075378134 5.3964519205 10.6314230069 0.5917166862 0.7500000000 0.2380760135 3.8077177599 1.7988173068 9.3069234795 0.2684492006 0.2500000000 0.2083086467 10.4675092582 1.7988173068 9.1313078591 0.7362714238 0.2500000000 0.2045808192 0.0625087193 1.7988173068 6.8561149552 0.0051003526 0.2500000000 0.1533717336 6.9851930914 1.7988173068 6.1820821033 0.4913388498 0.2500000000 0.1385023382 -0.0003544238 5.3964519205 4.2071348609 0.0004102957 0.7500000000 0.0941127117 7.1301190779 5.3964519205 3.6057521311 0.5012531834 0.7500000000 0.0808747449 3.3689360042 5.3964519205 1.2944387178 0.2367966131 0.7500000000 0.0290578267 10.8771150879 5.3964519205 1.2826121615 0.7642337376 0.7500000000 0.0290194877 9.8775071737 1.7988173068 32.6376420038 0.6972561967 0.2500000000 0.7303947957 5.7618429731 1.7988173068 34.0526393931 0.4082833138 0.2500000000 0.7619239865 10.3616630266 5.3964519205 35.3771389204 0.7315507994 0.7500000000 0.7916913533 3.7018715283 5.3964519205 35.5527545408 0.2637285762 0.7500000000 0.7954191808 -0.1283347697 5.3964519205 37.8471206834 -0.0051003526 0.7500000000 0.8466282664 7.1841876951 5.3964519205 38.5019802966 0.5086611502 0.7500000000 0.8614976618 -0.0654716266 1.7988173068 40.4961007777 -0.0004102957 0.2500000000 0.9058872883 7.0392617086 1.7988173068 41.0783102688 0.4987468166 0.2500000000 0.9191252551 10.8004447822 1.7988173068 43.3896236821 0.7632033869 0.2500000000 0.9709421733 3.2922656986 1.7988173068 43.4014502385 0.2357662624 0.2500000000 0.9709805123 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4414 0.0000 0.0002 14.2352 -0.0000 -0.0658 0.0000 0.8732 0.0000 -0.0000 7.1953 0.0000 0.0006 -0.0000 0.1406 -0.0192 -0.0000 44.7032 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.23522 a2= 7.19527 a3= 44.70328 a.u. a = 90.00000 b = 90.16154 g = 90.00000 deg. axis angle 19.57761 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4414 0.0000 0.0002 14.2352 -0.0000 -0.0658 0.0000 0.8732 0.0000 -0.0000 7.1953 0.0000 0.0006 -0.0000 0.1406 -0.0192 -0.0000 44.7032 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.291873613 5.396451921 12.046420396 0.000000000 2 8.407537813 5.396451921 10.631423007 0.000000000 3 3.807717760 1.798817307 9.306923480 0.000000000 4 10.467509258 1.798817307 9.131307859 0.000000000 5 0.062508719 1.798817307 6.856114955 0.000000000 6 6.985193091 1.798817307 6.182082103 0.000000000 7 -0.000354424 5.396451921 4.207134861 0.000000000 8 7.130119078 5.396451921 3.605752131 0.000000000 9 3.368936004 5.396451921 1.294438718 0.000000000 10 10.877115088 5.396451921 1.282612161 0.000000000 11 9.877507174 1.798817307 32.637642004 0.000000000 12 5.761842973 1.798817307 34.052639393 0.000000000 13 10.361663027 5.396451921 35.377138920 0.000000000 14 3.701871528 5.396451921 35.552754541 0.000000000 15 -0.128334770 5.396451921 37.847120683 0.000000000 16 7.184187695 5.396451921 38.501980297 0.000000000 17 -0.065471627 1.798817307 40.496100778 0.000000000 18 7.039261709 1.798817307 41.078310269 0.000000000 19 10.800444782 1.798817307 43.389623682 0.000000000 20 3.292265699 1.798817307 43.401450238 0.000000000 === Symmetrized internal coordinates === 1 0.302743803 0.750000000 0.269605204 2 0.591716686 0.750000000 0.238076014 3 0.268449201 0.250000000 0.208308647 4 0.736271424 0.250000000 0.204580819 5 0.005100353 0.250000000 0.153371734 6 0.491338850 0.250000000 0.138502338 7 0.000410296 0.750000000 0.094112712 8 0.501253183 0.750000000 0.080874745 9 0.236796613 0.750000000 0.029057827 10 0.764233738 0.750000000 0.029019488 11 0.697256197 0.250000000 0.730394796 12 0.408283314 0.250000000 0.761923986 13 0.731550799 0.750000000 0.791691353 14 0.263728576 0.750000000 0.795419181 15 -0.005100353 0.750000000 0.846628266 16 0.508661150 0.750000000 0.861497662 17 -0.000410296 0.250000000 0.905887288 18 0.498746817 0.250000000 0.919125255 19 0.763203387 0.250000000 0.970942173 20 0.235766262 0.250000000 0.970980512 === Lattice parameters === a ,b ,c = 14.23521975 7.19526923 44.70328410 Bohr alpha,beta,gamma = 90.00000000 90.16153965 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 3.5976 0.0000 1.0000 0.0000 0.5000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 3.5976 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 57 KNXP,KNYP,KNZP = 19 10 57 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 57 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 4971 39561 39561 !pwBS kgp_reduced = 39561 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 39561 !kgp = 39561 !kgp_reduced = 39561 !|| ista_kngp, iend_kngp = 1, 1979, mp_kngp = 1979, kngp = 39561 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 769 n_rGpv = 19 10 57 mmdim = 38 20 114 !pwBS: g_list size = 38 20 114 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 243937472 243928768 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 202322496 152507456 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1103 -0.3275 0.0701 -0.2500 -0.3750 0.5000 0.5000 2 -0.1103 -0.1092 0.0701 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 4978 4978 6163 !# JJT(=sum(iba)) = 9901 MEAN GRV = 3.99978151 !# pwbs kg_gamma = 0 ! iba( 1) = 4923, nbase( 4923, 1) = 6163 ! iba( 2) = 4978, nbase( 4978, 2) = 5623 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 1979, mp_kgpm = 1979, kgpm = 39561 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4923 <> !|| ik = 2 iba( 2) = 4978 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002085263062 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2085263062D-02 alf = 2.166667 aamin = 13.000000 ! kg = 39561 newldg = 13169 Ewald sum = 0.183567507729D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 13 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.83500 1 1 2 8 m_XC_cal_potential 0.08900 4 2 3 13 m_ES_WF_in_Rspace(1) 0.03500 42 3 4 15 m_ES_Vnonlocal_W 0.03300 8 4 5 11 betar_dot_Psi 0.02800 12 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01500 1 7 8 10 modified_gram_schmidt 0.01400 4 8 9 16 evolve_WFs_in_subspace 0.01400 2 9 10 4 m_PP_local_part 0.01200 1 10 11 12 energy_eigen_values 0.01100 4 11 12 22 m_CD_softpart 0.00700 1 12 13 30 m_CD_wd_chgq 0.00100 1 13 <> ---- iteration(total, unitcell, ionic, elelctronic) = 10707 286 1 1 ---- TOTAL ENERGY FOR 10707 -TH ITER= -49.622180285088 edel = 0.289830D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.339106638592 HA= 200.409129598125 XC= -22.015258291858 LO= -480.548511219212 NL= 17.626405749295 EW= 183.567507729046 PC= 0.000000000000 EN= -0.000560489077 PHYSICALLY CORRECT ENERGY = -49.621900040550 ### Warning(4202): Number of <> = 978, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines (10707) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.66 6 1 2 17 decide_correction_vector 0.05700 22.27 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04100 16.02 54 3 4 20 prepare_Hloc_phi 0.04000 15.62 6 4 5 15 m_ES_Vnonlocal_W 0.03400 13.28 8 5 6 11 betar_dot_Psi 0.02300 8.98 10 6 7 8 m_XC_cal_potential 0.02300 8.98 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.86 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.30 6 9 10 22 m_CD_softpart 0.00700 2.73 1 10 Total cputime of ( 10707 )-th iteration 0.25600 / 2320.895 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10708 286 1 2 ---- TOTAL ENERGY FOR 10708 -TH ITER= -75.957997202249 edel = -0.263358D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.648076077583 HA= 280.115742767094 XC= -24.252777708401 LO= -568.800879397673 NL= 20.764413903340 EW= 183.567507729046 PC= 0.000000000000 EN= -0.000080573238 PHYSICALLY CORRECT ENERGY = -75.957956915630 ### Warning(4202): Number of <> = 42, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10709 286 1 3 ---- TOTAL ENERGY FOR 10709 -TH ITER= -77.727459590598 edel = -0.176946D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.636551414341 HA= 276.946711093300 XC= -24.367231517396 LO= -565.151543257655 NL= 19.640544947766 EW= 183.567507729046 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10710 286 1 4 ---- TOTAL ENERGY FOR 10710 -TH ITER= -78.197169640924 edel = -0.469710D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.209351150675 HA= 273.330803159419 XC= -24.271067628257 LO= -560.935236090102 NL= 18.901472038296 EW= 183.567507729046 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10711 286 1 5 ---- TOTAL ENERGY FOR 10711 -TH ITER= -78.439286996682 edel = -0.242117D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.327345809382 HA= 269.404099979962 XC= -23.958787543138 LO= -555.409495249192 NL= 17.630042277259 EW= 183.567507729046 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10712 286 1 6 ---- TOTAL ENERGY FOR 10712 -TH ITER= -78.471890813659 edel = -0.326038D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.330587415046 HA= 268.673322016695 XC= -23.958545018743 LO= -554.679670910880 NL= 17.594907955176 EW= 183.567507729046 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10713 286 1 7 ---- TOTAL ENERGY FOR 10713 -TH ITER= -78.519462149410 edel = -0.475713D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.324406741478 HA= 266.979892095489 XC= -23.957675565696 LO= -552.926956799752 NL= 17.493363650025 EW= 183.567507729046 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10714 286 1 8 ---- TOTAL ENERGY FOR 10714 -TH ITER= -78.531884362418 edel = -0.124222D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.291626626299 HA= 266.457094607062 XC= -23.945504543973 LO= -552.361687613995 NL= 17.459078833144 EW= 183.567507729046 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 41, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10715 286 1 9 ---- TOTAL ENERGY FOR 10715 -TH ITER= -78.573615447024 edel = -0.417311D-01 : SOLVER = SUBMAT + RMM3 KI= 30.193424087932 HA= 263.973643190435 XC= -23.907843475395 LO= -549.835758244640 NL= 17.435411265599 EW= 183.567507729046 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1305, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines (10715) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03200 20.38 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02600 16.56 36 2 3 8 m_XC_cal_potential 0.02400 15.29 2 3 4 11 betar_dot_Psi 0.02200 14.01 10 4 5 10 modified_gram_schmidt 0.01500 9.55 2 5 6 16 evolve_WFs_in_subspace 0.01500 9.55 2 6 7 22 m_CD_softpart 0.00700 4.46 1 7 8 12 energy_eigen_values 0.00600 3.82 2 8 9 23 m_CD_hardpart 0.00100 0.64 1 9 Total cputime of ( 10715 )-th iteration 0.15700 / 2322.850 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10716 286 1 10 ---- TOTAL ENERGY FOR 10716 -TH ITER= -78.586851433016 edel = -0.132360D-01 : SOLVER = SUBMAT + RMM3 KI= 30.141318176864 HA= 262.557663806459 XC= -23.888839713995 LO= -548.377446240880 NL= 17.412944809490 EW= 183.567507729046 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 403, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10717 286 1 11 ---- TOTAL ENERGY FOR 10717 -TH ITER= -78.590234226276 edel = -0.338279D-02 : SOLVER = SUBMAT + RMM3 KI= 30.152862358704 HA= 262.642468559728 XC= -23.893170329027 LO= -548.480894831265 NL= 17.420992286538 EW= 183.567507729046 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2751, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10718 286 1 12 ---- TOTAL ENERGY FOR 10718 -TH ITER= -78.592808579013 edel = -0.257435D-02 : SOLVER = SUBMAT + RMM3 KI= 30.146278998298 HA= 261.586180381476 XC= -23.889925119370 LO= -547.410328005164 NL= 17.407477436703 EW= 183.567507729046 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3465, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10719 286 1 13 ---- TOTAL ENERGY FOR 10719 -TH ITER= -78.601128809544 edel = -0.832023D-02 : SOLVER = SUBMAT + RMM3 KI= 30.111497981762 HA= 260.415641449190 XC= -23.876331894797 LO= -546.215175995028 NL= 17.395731920284 EW= 183.567507729046 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3718, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10720 286 1 14 ---- TOTAL ENERGY FOR 10720 -TH ITER= -78.603190281271 edel = -0.206147D-02 : SOLVER = SUBMAT + RMM3 KI= 30.078568533727 HA= 259.213621057465 XC= -23.862126533710 LO= -544.993450594855 NL= 17.392689527057 EW= 183.567507729046 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3876, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10721 286 1 15 ---- TOTAL ENERGY FOR 10721 -TH ITER= -78.602886029076 edel = 0.304252D-03 : SOLVER = SUBMAT + RMM3 KI= 30.053785225811 HA= 258.842718265949 XC= -23.853482255059 LO= -544.587209059900 NL= 17.373794065078 EW= 183.567507729046 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1250, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10722 286 1 16 ---- TOTAL ENERGY FOR 10722 -TH ITER= -78.604968943368 edel = -0.208291D-02 : SOLVER = SUBMAT + RMM3 KI= 30.065150208371 HA= 259.724955274444 XC= -23.857694310001 LO= -545.484699451359 NL= 17.379811606130 EW= 183.567507729046 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1186, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10723 286 1 17 ---- TOTAL ENERGY FOR 10723 -TH ITER= -78.605037997205 edel = -0.690538D-04 : SOLVER = SUBMAT + RMM3 KI= 30.059548859157 HA= 259.741939846035 XC= -23.855863610697 LO= -545.493771540952 NL= 17.375600720206 EW= 183.567507729046 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10724 286 1 18 ---- TOTAL ENERGY FOR 10724 -TH ITER= -78.605013405761 edel = 0.245914D-04 : SOLVER = SUBMAT + RMM3 KI= 30.062858284341 HA= 259.907580907725 XC= -23.857615174369 LO= -545.661718541626 NL= 17.376373389123 EW= 183.567507729046 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10725 286 1 19 ---- TOTAL ENERGY FOR 10725 -TH ITER= -78.605016373957 edel = -0.296820D-05 : SOLVER = SUBMAT + RMM3 KI= 30.060885446596 HA= 259.908843418086 XC= -23.856810995346 LO= -545.660645293495 NL= 17.375203321156 EW= 183.567507729046 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines (10725) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 20.00 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03000 18.18 36 2 3 8 m_XC_cal_potential 0.03000 18.18 2 3 4 11 betar_dot_Psi 0.02400 14.55 10 4 5 16 evolve_WFs_in_subspace 0.01400 8.48 2 5 6 10 modified_gram_schmidt 0.01300 7.88 2 6 7 22 m_CD_softpart 0.00700 4.24 1 7 8 12 energy_eigen_values 0.00600 3.64 2 8 9 25 m_CD_mix_pulay 0.00200 1.21 1 9 Total cputime of ( 10725 )-th iteration 0.16500 / 2324.441 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10726 286 1 20 ---- TOTAL ENERGY FOR 10726 -TH ITER= -78.605082334432 edel = -0.659605D-04 : SOLVER = SUBMAT + RMM3 KI= 30.058537156294 HA= 259.826132914826 XC= -23.855821257856 LO= -545.576262673827 NL= 17.374823797086 EW= 183.567507729046 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10727 286 1 21 ---- TOTAL ENERGY FOR 10727 -TH ITER= -78.605117228602 edel = -0.348942D-04 : SOLVER = SUBMAT + RMM3 KI= 30.055827932163 HA= 259.707145288483 XC= -23.854724839512 LO= -545.454598822520 NL= 17.373725483738 EW= 183.567507729046 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10728 286 1 22 ---- TOTAL ENERGY FOR 10728 -TH ITER= -78.605120552320 edel = -0.332372D-05 : SOLVER = SUBMAT + RMM3 KI= 30.055794817390 HA= 259.674879240034 XC= -23.854702977700 LO= -545.422613674101 NL= 17.374014313010 EW= 183.567507729046 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10729 286 1 23 ---- TOTAL ENERGY FOR 10729 -TH ITER= -78.605121057838 edel = -0.505518D-06 : SOLVER = SUBMAT + RMM3 KI= 30.055924060512 HA= 259.666799521484 XC= -23.854742047324 LO= -545.414655503407 NL= 17.374045181851 EW= 183.567507729046 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10730 286 1 24 ---- TOTAL ENERGY FOR 10730 -TH ITER= -78.605121965229 edel = -0.907390D-06 : SOLVER = SUBMAT + RMM3 KI= 30.056080080858 HA= 259.674733552391 XC= -23.854805117159 LO= -545.422780023244 NL= 17.374141812879 EW= 183.567507729046 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10731 286 1 25 ---- TOTAL ENERGY FOR 10731 -TH ITER= -78.605122290070 edel = -0.324842D-06 : SOLVER = SUBMAT + RMM3 KI= 30.056043760074 HA= 259.678180664293 XC= -23.854792297761 LO= -545.426193371387 NL= 17.374131225664 EW= 183.567507729046 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10732 286 1 26 ---- TOTAL ENERGY FOR 10732 -TH ITER= -78.605122636330 edel = -0.346259D-06 : SOLVER = SUBMAT + RMM3 KI= 30.056157066022 HA= 259.687035616213 XC= -23.854833878139 LO= -545.435160844066 NL= 17.374171674595 EW= 183.567507729046 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10733 286 1 27 ---- TOTAL ENERGY FOR 10733 -TH ITER= -78.605122641105 edel = -0.477510D-08 : SOLVER = SUBMAT + RMM3 KI= 30.056295905421 HA= 259.694557714964 XC= -23.854885910655 LO= -545.442811892827 NL= 17.374213812947 EW= 183.567507729046 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10734 286 1 28 ---- TOTAL ENERGY FOR 10734 -TH ITER= -78.605122732019 edel = -0.909146D-07 : SOLVER = SUBMAT + RMM3 KI= 30.056202112106 HA= 259.690038769954 XC= -23.854849235195 LO= -545.438183852894 NL= 17.374161744964 EW= 183.567507729046 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10735 286 1 29 ---- TOTAL ENERGY FOR 10735 -TH ITER= -78.605122750932 edel = -0.189127D-07 : SOLVER = SUBMAT + RMM3 KI= 30.056201611689 HA= 259.690149804598 XC= -23.854848457531 LO= -545.438300754349 NL= 17.374167315616 EW= 183.567507729046 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10736 286 1 30 ---- TOTAL ENERGY FOR 10736 -TH ITER= -78.605122760789 edel = -0.985654D-08 : SOLVER = SUBMAT + RMM3 KI= 30.056197351380 HA= 259.689858857579 XC= -23.854846549643 LO= -545.438011117889 NL= 17.374170968738 EW= 183.567507729046 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10737 286 1 31 ---- TOTAL ENERGY FOR 10737 -TH ITER= -78.605122766680 edel = -0.589122D-08 : SOLVER = SUBMAT + RMM3 KI= 30.056189981658 HA= 259.689230248747 XC= -23.854843929648 LO= -545.437377830485 NL= 17.374171034002 EW= 183.567507729046 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10738 286 1 32 ---- TOTAL ENERGY FOR 10738 -TH ITER= -78.605122769518 edel = -0.283842D-08 : SOLVER = SUBMAT + RMM3 KI= 30.056176277286 HA= 259.688492608354 XC= -23.854838870321 LO= -545.436624058484 NL= 17.374163544602 EW= 183.567507729046 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10739 286 1 33 ---- TOTAL ENERGY FOR 10739 -TH ITER= -78.605122770958 edel = -0.143976D-08 : SOLVER = SUBMAT + RMM3 KI= 30.056174969902 HA= 259.688659242165 XC= -23.854838491321 LO= -545.436787543999 NL= 17.374161323249 EW= 183.567507729046 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1440D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.100708952834D-02 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 10739 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.291874 5.396452 12.046420 -0.000170 0.000000 0.000993 0.001007 !forc 2 11 9.877507 1.798817 32.637642 0.000170 0.000000 -0.000993 0.001007 !forc 3 2 8.407538 5.396452 10.631423 -0.000007 0.000000 0.000893 0.000893 !forc 4 12 5.761843 1.798817 34.052639 0.000007 0.000000 -0.000893 0.000893 !forc 5 3 3.807718 1.798817 9.306923 -0.000004 0.000000 0.000771 0.000771 !forc 6 13 10.361663 5.396452 35.377139 0.000004 0.000000 -0.000771 0.000771 !forc 7 4 10.467509 1.798817 9.131308 0.000036 0.000000 0.000748 0.000749 !forc 8 14 3.701872 5.396452 35.552755 -0.000036 0.000000 -0.000748 0.000749 !forc 9 6 6.985193 1.798817 6.182082 0.000021 0.000000 0.000498 0.000499 !forc 10 16 7.184188 5.396452 38.501980 -0.000021 0.000000 -0.000498 0.000499 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 39561 newldg = 13169 Ewald sum = 0.183370645635D+03 << CPU Time Consumption -- TOP 10 Subroutines (10739) >> no id subroutine name time(sec) r(%) count no(2) 1 8 m_XC_cal_potential 0.03600 17.65 3 1 2 13 m_ES_WF_in_Rspace(1) 0.03500 17.16 42 2 3 15 m_ES_Vnonlocal_W 0.03300 16.18 8 3 4 11 betar_dot_Psi 0.02700 13.24 12 4 5 10 modified_gram_schmidt 0.01600 7.84 4 5 6 26 m_Force_term_drv_of_flmt 0.01500 7.35 1 6 7 16 evolve_WFs_in_subspace 0.01400 6.86 2 7 8 12 energy_eigen_values 0.01200 5.88 4 8 9 22 m_CD_softpart 0.00700 3.43 1 9 10 25 m_CD_mix_pulay 0.00100 0.49 1 10 Total cputime of ( 10739 )-th iteration 0.20400 / 2326.710 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10740 286 2 1 ---- TOTAL ENERGY FOR 10740 -TH ITER= -78.605147625430 edel = -0.248545D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.052486810953 HA= 259.492625371823 XC= -23.853322926414 LO= -545.040533581361 NL= 17.372951064123 EW= 183.370645635446 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines (10740) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05900 22.96 6 1 2 17 decide_correction_vector 0.05700 22.18 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.34 54 3 4 20 prepare_Hloc_phi 0.04000 15.56 6 4 5 15 m_ES_Vnonlocal_W 0.03500 13.62 8 5 6 8 m_XC_cal_potential 0.02400 9.34 2 6 7 11 betar_dot_Psi 0.02300 8.95 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.84 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01300 5.06 6 9 10 22 m_CD_softpart 0.00800 3.11 1 10 Total cputime of ( 10740 )-th iteration 0.25700 / 2326.967 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10741 286 2 2 ---- TOTAL ENERGY FOR 10741 -TH ITER= -78.605147685391 edel = -0.599610D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.052409695835 HA= 259.484965850876 XC= -23.853297898757 LO= -545.032973727852 NL= 17.373102759061 EW= 183.370645635446 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10742 286 2 3 ---- TOTAL ENERGY FOR 10742 -TH ITER= -78.605147781468 edel = -0.960769D-07 : SOLVER = SUBMAT + RMM3 KI= 30.052474723227 HA= 259.487035571751 XC= -23.853324169099 LO= -545.035132222152 NL= 17.373152679359 EW= 183.370645635446 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 8 Subroutines (10742) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 21.02 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03200 20.38 36 2 3 8 m_XC_cal_potential 0.02400 15.29 2 3 4 11 betar_dot_Psi 0.02200 14.01 10 4 5 16 evolve_WFs_in_subspace 0.01400 8.92 2 5 6 10 modified_gram_schmidt 0.01300 8.28 2 6 7 22 m_CD_softpart 0.00700 4.46 1 7 8 12 energy_eigen_values 0.00600 3.82 2 8 Total cputime of ( 10742 )-th iteration 0.15700 / 2327.383 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10743 286 2 4 ---- TOTAL ENERGY FOR 10743 -TH ITER= -78.605147852483 edel = -0.710148D-07 : SOLVER = SUBMAT + RMM3 KI= 30.052538879995 HA= 259.489713598259 XC= -23.853347183960 LO= -545.037881276965 NL= 17.373182494741 EW= 183.370645635446 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10744 286 2 5 ---- TOTAL ENERGY FOR 10744 -TH ITER= -78.605147899941 edel = -0.474581D-07 : SOLVER = SUBMAT + RMM3 KI= 30.052629275666 HA= 259.494357396622 XC= -23.853380353969 LO= -545.042644545439 NL= 17.373244691732 EW= 183.370645635446 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10745 286 2 6 ---- TOTAL ENERGY FOR 10745 -TH ITER= -78.605147895205 edel = 0.473520D-08 : SOLVER = SUBMAT + RMM3 KI= 30.052628924638 HA= 259.494375967640 XC= -23.853379465916 LO= -545.042664595449 NL= 17.373245638435 EW= 183.370645635446 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10746 286 2 7 ---- TOTAL ENERGY FOR 10746 -TH ITER= -78.605147895459 edel = -0.253166D-09 : SOLVER = SUBMAT + RMM3 KI= 30.052634124133 HA= 259.494541047137 XC= -23.853380944728 LO= -545.042840227877 NL= 17.373252470430 EW= 183.370645635446 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.2532D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.941998105697D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 10746 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.291277 5.396452 12.049894 -0.000129 0.000000 0.000933 0.000942 !forc 2 11 9.878103 1.798817 32.634168 0.000129 0.000000 -0.000933 0.000942 !forc 3 2 8.407512 5.396452 10.634549 -0.000039 0.000000 0.000864 0.000864 !forc 4 12 5.761868 1.798817 34.049514 0.000039 0.000000 -0.000864 0.000864 !forc 5 3 3.807703 1.798817 9.309620 0.000015 0.000000 0.000723 0.000724 !forc 6 13 10.361678 5.396452 35.374442 -0.000015 0.000000 -0.000723 0.000724 !forc 7 4 10.467635 1.798817 9.133926 0.000013 0.000000 0.000699 0.000699 !forc 8 14 3.701745 5.396452 35.550136 -0.000013 0.000000 -0.000699 0.000699 !forc 9 6 6.985268 1.798817 6.183826 0.000014 0.000000 0.000537 0.000538 !forc 10 16 7.184113 5.396452 38.500237 -0.000014 0.000000 -0.000537 0.000538 STRESS TENSOR KI 0.0043479296 0.0000000000 0.0000093472 0.0000000000 0.0043626843 0.0000000000 0.0000093472 0.0000000000 0.0044163295 STRESS TENSOR G1 -0.0004311413 -0.0000000000 -0.0000046307 -0.0000000000 -0.0004294423 0.0000000000 -0.0000046307 0.0000000000 -0.0004412988 STRESS TENSOR G2 0.0003055593 0.0000000000 0.0000030698 0.0000000000 0.0003054843 -0.0000000000 0.0000030698 -0.0000000000 0.0003116648 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014704483 -0.0000000000 0.0000000000 -0.0000000000 -0.0014704483 0.0000000000 0.0000000000 0.0000000000 -0.0014704483 STRESS TENSOR XC -0.0015960303 -0.0000000000 -0.0000015609 -0.0000000000 -0.0015944063 0.0000000000 -0.0000015609 0.0000000000 -0.0016000823 STRESS TENSOR LO -0.1144967909 -0.0000000000 0.0010244953 -0.0000000000 -0.1164728967 0.0000000000 0.0010244953 0.0000000000 0.1099766314 STRESS TENSOR HA 0.0551235097 0.0000000000 -0.0003257228 0.0000000000 0.0559490454 -0.0000000000 -0.0003257228 -0.0000000000 -0.0543991203 STRESS TENSOR NL 0.0053217531 0.0000000000 -0.0000539776 0.0000000000 0.0053252628 0.0000000000 -0.0000539776 0.0000000000 0.0052910937 STRESS TENSOR EW 0.0513020768 0.0000000000 -0.0006528229 0.0000000000 0.0524330122 -0.0000000000 -0.0006528229 -0.0000000000 -0.0636870841 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000024479 0.0000000000 -0.0000002416 0.0000000000 0.0000027018 0.0000000000 -0.0000002416 0.0000000000 -0.0000022321 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000024479 0.0000000000 -0.0000002416 0.0000000000 0.0000027018 0.0000000000 -0.0000002416 0.0000000000 -0.0000022321 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.29127738 5.39645192 12.04989442 0.3027023 0.7500000 0.2696829 !ion 2 8.40751237 5.39645192 10.63454850 0.5917152 0.7500000 0.2381459 !ion 3 3.80770273 1.79881731 9.30962031 0.2684484 0.2500000 0.2083690 !ion 4 10.46763538 1.79881731 9.13392594 0.7362806 0.2500000 0.2046394 !ion 5 0.06259865 1.79881731 6.85776313 0.0051068 0.2500000 0.1534086 !ion 6 6.98526814 1.79881731 6.18382579 0.4913443 0.2500000 0.1385413 !ion 7 -0.00031578 5.39645192 4.20828814 0.0004131 0.7500000 0.0941385 !ion 8 7.13009835 5.39645192 3.60691262 0.5012518 0.7500000 0.0809007 !ion 9 3.36887653 5.39645192 1.29466277 0.2367925 0.7500000 0.0290628 !ion 10 10.87714328 5.39645192 1.28290431 0.7642357 0.7500000 0.0290260 !ion 11 9.87810341 1.79881731 32.63416798 0.6972977 0.2500000 0.7303171 !ion 12 5.76186842 1.79881731 34.04951390 0.4082848 0.2500000 0.7618541 !ion 13 10.36167806 5.39645192 35.37444209 0.7315516 0.7500000 0.7916310 !ion 14 3.70174541 5.39645192 35.55013646 0.2637194 0.7500000 0.7953606 !ion 15 -0.12842470 5.39645192 37.84547251 -0.0051068 0.7500000 0.8465914 !ion 16 7.18411265 5.39645192 38.50023661 0.5086557 0.7500000 0.8614587 !ion 17 -0.06551027 1.79881731 40.49494750 -0.0004131 0.2500000 0.9058615 !ion 18 7.03928244 1.79881731 41.07714978 0.4987482 0.2500000 0.9190993 !ion 19 10.80050426 1.79881731 43.38939963 0.7632075 0.2500000 0.9709372 !ion 20 3.29223750 1.79881731 43.40115809 0.2357643 0.2500000 0.9709740 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.06663104 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.012749 0.023384 0.030405 0.077799 0.089153 0.105531 ik = 2 0.036547 0.049295 0.055964 0.105566 0.106934 0.136910 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.03400 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 36 3 4 11 betar_dot_Psi 0.02200 10 4 5 16 evolve_WFs_in_subspace 0.01500 2 5 6 26 m_Force_term_drv_of_flmt 0.01500 1 6 7 10 modified_gram_schmidt 0.01400 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00600 2 9 10 28 m_Force_term_Elocal_and_Epc 0.00100 1 10 11 30 m_CD_wd_chgq 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.302702 0.750000 0.269683 4.2913 5.3965 12.0499 1 1 1 !** 2 0.591715 0.750000 0.238146 8.4075 5.3965 10.6345 1 1 1 !** 3 0.268448 0.250000 0.208369 3.8077 1.7988 9.3096 1 1 1 !** 4 0.736281 0.250000 0.204639 10.4676 1.7988 9.1339 1 1 1 !** 5 0.005107 0.250000 0.153409 0.0626 1.7988 6.8578 1 1 1 !** 6 0.491344 0.250000 0.138541 6.9853 1.7988 6.1838 1 1 1 !** 7 0.000413 0.750000 0.094139 -0.0003 5.3965 4.2083 1 1 1 !** 8 0.501252 0.750000 0.080901 7.1301 5.3965 3.6069 1 1 1 !** 9 0.236792 0.750000 0.029063 3.3689 5.3965 1.2947 1 1 1 !** 10 0.764236 0.750000 0.029026 10.8771 5.3965 1.2829 1 1 1 !** 11 0.697298 0.250000 0.730317 9.8781 1.7988 32.6342 1 1 1 !** 12 0.408285 0.250000 0.761854 5.7619 1.7988 34.0495 1 1 1 !** 13 0.731552 0.750000 0.791631 10.3617 5.3965 35.3744 1 1 1 !** 14 0.263719 0.750000 0.795361 3.7017 5.3965 35.5501 1 1 1 !** 15 -0.005107 0.750000 0.846591 -0.1284 5.3965 37.8455 1 1 1 !** 16 0.508656 0.750000 0.861459 7.1841 5.3965 38.5002 1 1 1 !** 17 -0.000413 0.250000 0.905861 -0.0655 1.7988 40.4949 1 1 1 !** 18 0.498748 0.250000 0.919099 7.0393 1.7988 41.0771 1 1 1 !** 19 0.763208 0.250000 0.970937 10.8005 1.7988 43.3894 1 1 1 !** 20 0.235764 0.250000 0.970974 3.2922 1.7988 43.4012 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2352068369 -0.0000000000 -0.0191732386 b_vector -0.0000000000 7.1952692274 -0.0000000000 c_vector -0.0658260504 0.0000000000 44.7032356386 -- stress tensor obtained from iteration_unit_cell 286 -- 0.0000024479 0.0000000000 -0.0000002416 0.0000000000 0.0000027018 0.0000000000 -0.0000002416 0.0000000000 -0.0000022321 -- current cps and pos -- 4.2912773812 5.3964519205 12.0498944164 0.3027022783 0.7500000000 0.2696828994 8.4075123711 5.3964519205 10.6345485006 0.5917152222 0.7500000000 0.2381459294 3.8077027314 1.7988173068 9.3096203119 0.2684484238 0.2500000000 0.2083689738 10.4676353783 1.7988173068 9.1339259389 0.7362805543 0.2500000000 0.2046393889 0.0625986452 1.7988173068 6.8577631278 0.0051068403 0.2500000000 0.1534086055 6.9852681379 1.7988173068 6.1838257912 0.4913443020 0.2500000000 0.1385413464 -0.0003157802 5.3964519205 4.2082881430 0.0004131297 0.7500000000 0.0941385115 7.1300983475 5.3964519205 3.6069126226 0.5012518471 0.7500000000 0.0809007042 3.3688765262 5.3964519205 1.2946627694 0.2367924581 0.7500000000 0.0290628369 10.8771432815 5.3964519205 1.2829043130 0.7642357484 0.7500000000 0.0290260239 9.8781034053 1.7988173068 32.6341679835 0.6972977217 0.2500000000 0.7303171006 5.7618684154 1.7988173068 34.0495138993 0.4082847778 0.2500000000 0.7618540706 10.3616780551 5.3964519205 35.3744420880 0.7315515762 0.7500000000 0.7916310262 3.7017454081 5.3964519205 35.5501364610 0.2637194457 0.7500000000 0.7953606111 -0.1284246955 5.3964519205 37.8454725108 -0.0051068403 0.7500000000 0.8465913945 7.1841126486 5.3964519205 38.5002366087 0.5086556980 0.7500000000 0.8614586536 -0.0655102702 1.7988173068 40.4949474956 -0.0004131297 0.2500000000 0.9058614885 7.0392824390 1.7988173068 41.0771497773 0.4987481529 0.2500000000 0.9190992958 10.8005042603 1.7988173068 43.3893996305 0.7632075419 0.2500000000 0.9709371631 3.2922375050 1.7988173068 43.4011580869 0.2357642516 0.2500000000 0.9709739761 -- max. stress : 0.0000027018 -- -- force acting on the unit cell -- a_vector 0.0000348516 -0.0000000000 -0.0000033969 b_vector 0.0000000000 0.0000194401 0.0000000000 c_vector -0.0000109628 0.0000000000 -0.0000997652 !** WARNING dx dot dg is negative for history 5 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0019336277 -0.0000000000 -0.0001045058 b_vector 0.0000000000 0.0001801579 0.0000000000 c_vector -0.0003311118 -0.0000000000 -0.0088040650 max: 0.0088040650 -- new lattice -- a_vector 14.2332732091 -0.0000000000 -0.0192777445 b_vector -0.0000000000 7.1954493853 -0.0000000000 c_vector -0.0661571621 0.0000000000 44.6944315735 -- new cps and pos -- 4.2906027725 5.3965870390 12.0474884765 0.3027022783 0.7500000000 0.2696828994 8.4062893612 5.3965870390 10.6323900106 0.5917152222 0.7500000000 0.2381459294 3.8071146586 1.7988623463 9.3077577635 0.2684484238 0.2500000000 0.2083689738 10.4661439273 1.7988623463 9.1320473348 0.7362805543 0.2500000000 0.2046393889 0.0625379750 1.7988623463 6.8564119747 0.0051068403 0.2500000000 0.1534086055 6.9842721883 1.7988623463 6.1825547159 0.4913443020 0.2500000000 0.1385413464 -0.0003477494 5.3965870390 4.2074592983 0.0004131297 0.7500000000 0.0941385115 7.1291023259 5.3965870390 3.6061479838 0.5012518471 0.7500000000 0.0809007042 3.3684090346 5.3965870390 1.2943821521 0.2367924581 0.7500000000 0.0290628369 10.8756559232 5.3965870390 1.2825688989 0.7642357484 0.7500000000 0.0290260239 9.8765132745 1.7988623463 32.6276653526 0.6972977217 0.2500000000 0.7303171006 5.7608266858 1.7988623463 34.0427638184 0.4082847778 0.2500000000 0.7618540706 10.3600013884 5.3965870390 35.3673960656 0.7315515762 0.7500000000 0.7916310262 3.7009721197 5.3965870390 35.5431064942 0.2637194457 0.7500000000 0.7953606111 -0.1286951372 5.3965870390 37.8380195988 -0.0051068403 0.7500000000 0.8465913945 7.1828438587 5.3965870390 38.4925991132 0.5086556980 0.7500000000 0.8614586536 -0.0658094127 1.7988623463 40.4869722753 -0.0004131297 0.2500000000 0.9058614885 7.0380137211 1.7988623463 41.0690058452 0.4987481529 0.2500000000 0.9190992958 10.7987070124 1.7988623463 43.3807716770 0.7632075419 0.2500000000 0.9709371631 3.2914601238 1.7988623463 43.3925849302 0.2357642516 0.2500000000 0.9709739761 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4414 0.0000 0.0002 14.2333 -0.0000 -0.0662 0.0000 0.8732 0.0000 -0.0000 7.1954 0.0000 0.0007 -0.0000 0.1406 -0.0193 -0.0000 44.6944 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.23329 a2= 7.19545 a3= 44.69448 a.u. a = 90.00000 b = 90.16241 g = 90.00000 deg. axis angle 19.57901 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4414 0.0000 0.0002 14.2333 -0.0000 -0.0662 0.0000 0.8732 0.0000 -0.0000 7.1954 0.0000 0.0007 -0.0000 0.1406 -0.0193 -0.0000 44.6944 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.290602773 5.396587039 12.047488476 0.000000000 2 8.406289361 5.396587039 10.632390011 0.000000000 3 3.807114659 1.798862346 9.307757763 0.000000000 4 10.466143927 1.798862346 9.132047335 0.000000000 5 0.062537975 1.798862346 6.856411975 0.000000000 6 6.984272188 1.798862346 6.182554716 0.000000000 7 -0.000347749 5.396587039 4.207459298 0.000000000 8 7.129102326 5.396587039 3.606147984 0.000000000 9 3.368409035 5.396587039 1.294382152 0.000000000 10 10.875655923 5.396587039 1.282568899 0.000000000 11 9.876513274 1.798862346 32.627665353 0.000000000 12 5.760826686 1.798862346 34.042763818 0.000000000 13 10.360001388 5.396587039 35.367396066 0.000000000 14 3.700972120 5.396587039 35.543106494 0.000000000 15 -0.128695137 5.396587039 37.838019599 0.000000000 16 7.182843859 5.396587039 38.492599113 0.000000000 17 -0.065809413 1.798862346 40.486972275 0.000000000 18 7.038013721 1.798862346 41.069005845 0.000000000 19 10.798707012 1.798862346 43.380771677 0.000000000 20 3.291460124 1.798862346 43.392584930 0.000000000 === Symmetrized internal coordinates === 1 0.302702278 0.750000000 0.269682899 2 0.591715222 0.750000000 0.238145929 3 0.268448424 0.250000000 0.208368974 4 0.736280554 0.250000000 0.204639389 5 0.005106840 0.250000000 0.153408606 6 0.491344302 0.250000000 0.138541346 7 0.000413130 0.750000000 0.094138512 8 0.501251847 0.750000000 0.080900704 9 0.236792458 0.750000000 0.029062837 10 0.764235748 0.750000000 0.029026024 11 0.697297722 0.250000000 0.730317101 12 0.408284778 0.250000000 0.761854071 13 0.731551576 0.750000000 0.791631026 14 0.263719446 0.750000000 0.795360611 15 -0.005106840 0.750000000 0.846591394 16 0.508655698 0.750000000 0.861458654 17 -0.000413130 0.250000000 0.905861488 18 0.498748153 0.250000000 0.919099296 19 0.763207542 0.250000000 0.970937163 20 0.235764252 0.250000000 0.970973976 === Lattice parameters === a ,b ,c = 14.23328626 7.19544939 44.69448054 Bohr alpha,beta,gamma = 90.00000000 90.16241190 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 3.5977 0.0000 1.0000 0.0000 0.5000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 3.5977 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 57 KNXP,KNYP,KNZP = 19 10 57 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 57 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 4967 39555 39555 !pwBS kgp_reduced = 39555 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 39555 !kgp = 39555 !kgp_reduced = 39555 !|| ista_kngp, iend_kngp = 1, 1978, mp_kngp = 1978, kngp = 39555 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 769 n_rGpv = 19 10 57 mmdim = 38 20 114 !pwBS: g_list size = 38 20 114 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 228644032 153643392 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 155257920 155149440 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1103 -0.3275 0.0701 -0.2500 -0.3750 0.5000 0.5000 2 -0.1103 -0.1092 0.0701 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 4973 4973 6163 !# JJT(=sum(iba)) = 9896 MEAN GRV = 3.99988497 !# pwbs kg_gamma = 0 ! iba( 1) = 4923, nbase( 4923, 1) = 6163 ! iba( 2) = 4973, nbase( 4973, 2) = 5593 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 1978, mp_kgpm = 1978, kgpm = 39555 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4923 <> !|| ik = 2 iba( 2) = 4973 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002085904986 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2085904986D-02 alf = 2.166667 aamin = 13.000000 ! kg = 39555 newldg = 13165 Ewald sum = 0.183339062161D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.83000 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 13 m_ES_WF_in_Rspace(1) 0.03500 42 3 4 15 m_ES_Vnonlocal_W 0.03400 8 4 5 11 betar_dot_Psi 0.02800 12 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 10 modified_gram_schmidt 0.01700 4 7 8 16 evolve_WFs_in_subspace 0.01500 2 8 9 26 m_Force_term_drv_of_flmt 0.01500 1 9 10 4 m_PP_local_part 0.01300 1 10 11 12 energy_eigen_values 0.01200 4 11 12 22 m_CD_softpart 0.00700 1 12 13 6 m_IS_structure_factor 0.00100 1 13 14 28 m_Force_term_Elocal_and_Epc 0.00100 1 14 15 30 m_CD_wd_chgq 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 10747 287 1 1 ---- TOTAL ENERGY FOR 10747 -TH ITER= -49.139338395521 edel = 0.294658D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.546528392605 HA= 199.273910247685 XC= -22.016077962906 LO= -479.101646263040 NL= 17.818885028865 EW= 183.339062161270 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1185, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines (10747) >> no id subroutine name time(sec) r(%) count no(2) 1 17 decide_correction_vector 0.05800 22.39 6 1 2 21 evolve_WFs_in_subspace 0.05800 22.39 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.22 54 3 4 15 m_ES_Vnonlocal_W 0.04100 15.83 8 4 5 20 prepare_Hloc_phi 0.03800 14.67 6 5 6 11 betar_dot_Psi 0.03000 11.58 10 6 7 8 m_XC_cal_potential 0.02500 9.65 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.02 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00900 3.47 6 9 10 22 m_CD_softpart 0.00700 2.70 1 10 Total cputime of ( 10747 )-th iteration 0.25900 / 2329.306 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10748 287 1 2 ---- TOTAL ENERGY FOR 10748 -TH ITER= -76.060733834251 edel = -0.269214D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.799540830228 HA= 276.341424450373 XC= -24.262329129197 LO= -564.941627909999 NL= 20.663195763074 EW= 183.339062161270 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 124, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10749 287 1 3 ---- TOTAL ENERGY FOR 10749 -TH ITER= -77.815626655697 edel = -0.175489D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.701427602645 HA= 274.398795483894 XC= -24.397513011454 LO= -562.464025338629 NL= 19.606626446577 EW= 183.339062161270 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10750 287 1 4 ---- TOTAL ENERGY FOR 10750 -TH ITER= -78.207155742392 edel = -0.391529D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.233940253939 HA= 272.784145042016 XC= -24.283715947408 LO= -560.163421350355 NL= 18.882834098146 EW= 183.339062161270 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10751 287 1 5 ---- TOTAL ENERGY FOR 10751 -TH ITER= -78.426526324152 edel = -0.219371D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.347856824302 HA= 269.590668110636 XC= -23.968067906975 LO= -555.383274341585 NL= 17.647228828200 EW= 183.339062161270 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10752 287 1 6 ---- TOTAL ENERGY FOR 10752 -TH ITER= -78.451452522613 edel = -0.249262D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.374113505956 HA= 269.185101160462 XC= -23.975051816132 LO= -555.008838295296 NL= 17.634160761128 EW= 183.339062161270 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10753 287 1 7 ---- TOTAL ENERGY FOR 10753 -TH ITER= -78.519942854455 edel = -0.684903D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.302698525146 HA= 266.773345058749 XC= -23.949716453649 LO= -552.464721628325 NL= 17.479389482353 EW= 183.339062161270 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10754 287 1 8 ---- TOTAL ENERGY FOR 10754 -TH ITER= -78.559993184338 edel = -0.400503D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.168853536835 HA= 264.594091905101 XC= -23.902155914641 LO= -550.146380554181 NL= 17.386535681277 EW= 183.339062161270 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 192, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10755 287 1 9 ---- TOTAL ENERGY FOR 10755 -TH ITER= -78.592427696996 edel = -0.324345D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.164123316174 HA= 262.093137603878 XC= -23.898692662898 LO= -547.713907199437 NL= 17.423849084016 EW= 183.339062161270 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2093, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10756 287 1 10 ---- TOTAL ENERGY FOR 10756 -TH ITER= -78.600269022203 edel = -0.784133D-02 : SOLVER = SUBMAT + PKOSUGI KI= 30.127063245249 HA= 260.809202528846 XC= -23.884193921116 LO= -546.401998697683 NL= 17.410595661231 EW= 183.339062161270 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2426, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10757 287 1 11 ---- TOTAL ENERGY FOR 10757 -TH ITER= -78.601331118240 edel = -0.106210D-02 : SOLVER = SUBMAT + RMM3 KI= 30.119521425238 HA= 260.751459311476 XC= -23.880355538272 LO= -546.336130441330 NL= 17.405111963378 EW= 183.339062161270 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4009, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines (10757) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.32 8 1 2 11 betar_dot_Psi 0.03000 18.99 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 17.72 36 3 4 8 m_XC_cal_potential 0.02300 14.56 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.23 2 5 6 22 m_CD_softpart 0.00700 4.43 1 6 7 12 energy_eigen_values 0.00600 3.80 2 7 8 10 modified_gram_schmidt 0.00200 1.27 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 10757 )-th iteration 0.15800 / 2331.791 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10758 287 1 12 ---- TOTAL ENERGY FOR 10758 -TH ITER= -78.603431390961 edel = -0.210027D-02 : SOLVER = SUBMAT + RMM3 KI= 30.096335222024 HA= 260.328842312804 XC= -23.870183042553 LO= -545.890540358013 NL= 17.393052313506 EW= 183.339062161270 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3977, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10759 287 1 13 ---- TOTAL ENERGY FOR 10759 -TH ITER= -78.604705079361 edel = -0.127369D-02 : SOLVER = SUBMAT + RMM3 KI= 30.060115193435 HA= 259.332268097110 XC= -23.856293138504 LO= -544.852769253690 NL= 17.372911861018 EW= 183.339062161270 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2999, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10760 287 1 14 ---- TOTAL ENERGY FOR 10760 -TH ITER= -78.604980273400 edel = -0.275194D-03 : SOLVER = SUBMAT + RMM3 KI= 30.063800863524 HA= 259.541996792875 XC= -23.857638730378 LO= -545.069443174775 NL= 17.377241814083 EW= 183.339062161270 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10761 287 1 15 ---- TOTAL ENERGY FOR 10761 -TH ITER= -78.604962707046 edel = 0.175664D-04 : SOLVER = SUBMAT + RMM3 KI= 30.066215067605 HA= 259.710887055505 XC= -23.858584329656 LO= -545.242099055078 NL= 17.379556393308 EW= 183.339062161270 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10762 287 1 16 ---- TOTAL ENERGY FOR 10762 -TH ITER= -78.605069569930 edel = -0.106863D-03 : SOLVER = SUBMAT + RMM3 KI= 30.058054977504 HA= 259.559434744672 XC= -23.855648689720 LO= -545.080179635161 NL= 17.374206871505 EW= 183.339062161270 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10763 287 1 17 ---- TOTAL ENERGY FOR 10763 -TH ITER= -78.605088227863 edel = -0.186579D-04 : SOLVER = SUBMAT + RMM3 KI= 30.057089904525 HA= 259.485905614287 XC= -23.855267936751 LO= -545.006861788619 NL= 17.374983817424 EW= 183.339062161270 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10764 287 1 18 ---- TOTAL ENERGY FOR 10764 -TH ITER= -78.605089190998 edel = -0.963136D-06 : SOLVER = SUBMAT + RMM3 KI= 30.055588617074 HA= 259.433177985781 XC= -23.854663603960 LO= -544.952235469602 NL= 17.373981118438 EW= 183.339062161270 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10765 287 1 19 ---- TOTAL ENERGY FOR 10765 -TH ITER= -78.605092810234 edel = -0.361924D-05 : SOLVER = SUBMAT + RMM3 KI= 30.056086745575 HA= 259.456062633754 XC= -23.854858817909 LO= -544.975707741126 NL= 17.374262208202 EW= 183.339062161270 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10766 287 1 20 ---- TOTAL ENERGY FOR 10766 -TH ITER= -78.605093805924 edel = -0.995690D-06 : SOLVER = SUBMAT + RMM3 KI= 30.056509311359 HA= 259.466404869760 XC= -23.854984362117 LO= -544.986587378597 NL= 17.374501592400 EW= 183.339062161270 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10767 287 1 21 ---- TOTAL ENERGY FOR 10767 -TH ITER= -78.605094069985 edel = -0.264061D-06 : SOLVER = SUBMAT + RMM3 KI= 30.056504651831 HA= 259.467420165324 XC= -23.854991031830 LO= -544.987583369324 NL= 17.374493352743 EW= 183.339062161270 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10768 287 1 22 ---- TOTAL ENERGY FOR 10768 -TH ITER= -78.605094318813 edel = -0.248827D-06 : SOLVER = SUBMAT + RMM3 KI= 30.056338780816 HA= 259.467696190257 XC= -23.854936893167 LO= -544.987692666222 NL= 17.374438108234 EW= 183.339062161270 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10769 287 1 23 ---- TOTAL ENERGY FOR 10769 -TH ITER= -78.605094410573 edel = -0.917601D-07 : SOLVER = SUBMAT + RMM3 KI= 30.056260320468 HA= 259.466620945931 XC= -23.854907474446 LO= -544.986545184011 NL= 17.374414820215 EW= 183.339062161270 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10770 287 1 24 ---- TOTAL ENERGY FOR 10770 -TH ITER= -78.605094451611 edel = -0.410379D-07 : SOLVER = SUBMAT + RMM3 KI= 30.056217073555 HA= 259.466979735946 XC= -23.854891570259 LO= -544.986870624551 NL= 17.374408772428 EW= 183.339062161270 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10771 287 1 25 ---- TOTAL ENERGY FOR 10771 -TH ITER= -78.605094480540 edel = -0.289293D-07 : SOLVER = SUBMAT + RMM3 KI= 30.056195286562 HA= 259.467343334895 XC= -23.854883714974 LO= -544.987215658793 NL= 17.374404110500 EW= 183.339062161270 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10772 287 1 26 ---- TOTAL ENERGY FOR 10772 -TH ITER= -78.605094490780 edel = -0.102404D-07 : SOLVER = SUBMAT + RMM3 KI= 30.056177481861 HA= 259.466697383234 XC= -23.854877310234 LO= -544.986548060831 NL= 17.374393853920 EW= 183.339062161270 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines (10772) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 23.26 8 1 2 11 betar_dot_Psi 0.03200 18.60 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 16.28 36 3 4 8 m_XC_cal_potential 0.02600 15.12 2 4 5 16 evolve_WFs_in_subspace 0.01200 6.98 2 5 6 22 m_CD_softpart 0.01100 6.40 1 6 7 12 energy_eigen_values 0.00500 2.91 2 7 8 10 modified_gram_schmidt 0.00300 1.74 2 8 9 23 m_CD_hardpart 0.00100 0.58 1 9 10 25 m_CD_mix_pulay 0.00100 0.58 1 10 Total cputime of ( 10772 )-th iteration 0.17200 / 2334.189 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10773 287 1 27 ---- TOTAL ENERGY FOR 10773 -TH ITER= -78.605094497518 edel = -0.673766D-08 : SOLVER = SUBMAT + RMM3 KI= 30.056177454121 HA= 259.466510850364 XC= -23.854876704698 LO= -544.986367586179 NL= 17.374399327603 EW= 183.339062161270 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines (10773) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03900 24.53 8 1 2 11 betar_dot_Psi 0.03200 20.13 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 16.98 36 3 4 8 m_XC_cal_potential 0.02400 15.09 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.18 2 5 6 22 m_CD_softpart 0.00700 4.40 1 6 7 12 energy_eigen_values 0.00500 3.14 2 7 8 10 modified_gram_schmidt 0.00200 1.26 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 10 25 m_CD_mix_pulay 0.00100 0.63 1 10 Total cputime of ( 10773 )-th iteration 0.15900 / 2334.348 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10774 287 1 28 ---- TOTAL ENERGY FOR 10774 -TH ITER= -78.605094494135 edel = 0.338345D-08 : SOLVER = SUBMAT + RMM3 KI= 30.056178335123 HA= 259.466448473060 XC= -23.854876825161 LO= -544.986305383291 NL= 17.374398744865 EW= 183.339062161270 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10775 287 1 29 ---- TOTAL ENERGY FOR 10775 -TH ITER= -78.605094495485 edel = -0.135033D-08 : SOLVER = SUBMAT + RMM3 KI= 30.056181097296 HA= 259.466500661406 XC= -23.854877455583 LO= -544.986360872091 NL= 17.374399912217 EW= 183.339062161270 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1350D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.991814514059D-03 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 10775 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.290603 5.396587 12.047488 -0.000167 0.000000 0.000978 0.000992 !forc 2 11 9.876513 1.798862 32.627665 0.000167 0.000000 -0.000978 0.000992 !forc 3 2 8.406289 5.396587 10.632390 -0.000007 0.000000 0.000885 0.000885 !forc 4 12 5.760827 1.798862 34.042764 0.000007 0.000000 -0.000885 0.000885 !forc 5 3 3.807115 1.798862 9.307758 0.000008 0.000000 0.000773 0.000773 !forc 6 13 10.360001 5.396587 35.367396 -0.000008 0.000000 -0.000773 0.000773 !forc 7 4 10.466144 1.798862 9.132047 0.000027 0.000000 0.000746 0.000746 !forc 8 14 3.700972 5.396587 35.543106 -0.000027 0.000000 -0.000746 0.000746 !forc 9 6 6.984272 1.798862 6.182555 0.000023 0.000000 0.000500 0.000500 !forc 10 16 7.182844 5.396587 38.492599 -0.000023 0.000000 -0.000500 0.000500 STRESS TENSOR KI 0.0043498521 -0.0000000000 0.0000093615 -0.0000000000 0.0043642774 -0.0000000000 0.0000093615 -0.0000000000 0.0044184047 STRESS TENSOR G1 -0.0004312399 0.0000000000 -0.0000046296 0.0000000000 -0.0004295462 0.0000000000 -0.0000046296 0.0000000000 -0.0004414234 STRESS TENSOR G2 0.0003056352 -0.0000000000 0.0000030690 -0.0000000000 0.0003055650 -0.0000000000 0.0000030690 -0.0000000000 0.0003117586 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014710158 0.0000000000 0.0000000000 0.0000000000 -0.0014710158 0.0000000000 0.0000000000 0.0000000000 -0.0014710158 STRESS TENSOR XC -0.0015966204 0.0000000000 -0.0000015606 0.0000000000 -0.0015949970 0.0000000000 -0.0000015606 0.0000000000 -0.0016006805 STRESS TENSOR LO -0.1145222691 0.0000000000 0.0010262864 0.0000000000 -0.1164965367 0.0000000000 0.0010262864 0.0000000000 0.1100007084 STRESS TENSOR HA 0.0551349168 -0.0000000000 -0.0003265583 -0.0000000000 0.0559601086 -0.0000000000 -0.0003265583 -0.0000000000 -0.0544103109 STRESS TENSOR NL 0.0053238335 -0.0000000000 -0.0000540380 -0.0000000000 0.0053271797 -0.0000000000 -0.0000540380 -0.0000000000 0.0052930854 STRESS TENSOR EW 0.0513134098 -0.0000000000 -0.0006537595 -0.0000000000 0.0524428016 -0.0000000000 -0.0006537595 -0.0000000000 -0.0637027780 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000031226 -0.0000000000 -0.0000002685 -0.0000000000 0.0000028336 0.0000000000 -0.0000002685 0.0000000000 -0.0000015709 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000031226 -0.0000000000 -0.0000002685 -0.0000000000 0.0000028336 0.0000000000 -0.0000002685 0.0000000000 -0.0000015709 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.29060277 5.39658704 12.04748848 0.3027023 0.7500000 0.2696829 !ion 2 8.40628936 5.39658704 10.63239001 0.5917152 0.7500000 0.2381459 !ion 3 3.80711466 1.79886235 9.30775776 0.2684484 0.2500000 0.2083690 !ion 4 10.46614393 1.79886235 9.13204733 0.7362806 0.2500000 0.2046394 !ion 5 0.06253798 1.79886235 6.85641197 0.0051068 0.2500000 0.1534086 !ion 6 6.98427219 1.79886235 6.18255472 0.4913443 0.2500000 0.1385413 !ion 7 -0.00034775 5.39658704 4.20745930 0.0004131 0.7500000 0.0941385 !ion 8 7.12910233 5.39658704 3.60614798 0.5012518 0.7500000 0.0809007 !ion 9 3.36840903 5.39658704 1.29438215 0.2367925 0.7500000 0.0290628 !ion 10 10.87565592 5.39658704 1.28256890 0.7642357 0.7500000 0.0290260 !ion 11 9.87651327 1.79886235 32.62766535 0.6972977 0.2500000 0.7303171 !ion 12 5.76082669 1.79886235 34.04276382 0.4082848 0.2500000 0.7618541 !ion 13 10.36000139 5.39658704 35.36739607 0.7315516 0.7500000 0.7916310 !ion 14 3.70097212 5.39658704 35.54310649 0.2637194 0.7500000 0.7953606 !ion 15 -0.12869514 5.39658704 37.83801960 -0.0051068 0.7500000 0.8465914 !ion 16 7.18284386 5.39658704 38.49259911 0.5086557 0.7500000 0.8614587 !ion 17 -0.06580941 1.79886235 40.48697228 -0.0004131 0.2500000 0.9058615 !ion 18 7.03801372 1.79886235 41.06900585 0.4987482 0.2500000 0.9190993 !ion 19 10.79870701 1.79886235 43.38077168 0.7632075 0.2500000 0.9709372 !ion 20 3.29146012 1.79886235 43.39258493 0.2357643 0.2500000 0.9709740 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.06125800 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.012808 0.023449 0.030477 0.077870 0.089235 0.105606 ik = 2 0.036619 0.049371 0.056038 0.105636 0.106994 0.137072 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.04000 8 2 3 13 m_ES_WF_in_Rspace(1) 0.03000 36 3 4 11 betar_dot_Psi 0.03000 10 4 5 16 evolve_WFs_in_subspace 0.01500 2 5 6 26 m_Force_term_drv_of_flmt 0.01500 1 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00500 2 8 9 10 modified_gram_schmidt 0.00300 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 28 m_Force_term_Elocal_and_Epc 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.302702 0.750000 0.269683 4.2906 5.3966 12.0475 1 1 1 !** 2 0.591715 0.750000 0.238146 8.4063 5.3966 10.6324 1 1 1 !** 3 0.268448 0.250000 0.208369 3.8071 1.7989 9.3078 1 1 1 !** 4 0.736281 0.250000 0.204639 10.4661 1.7989 9.1320 1 1 1 !** 5 0.005107 0.250000 0.153409 0.0625 1.7989 6.8564 1 1 1 !** 6 0.491344 0.250000 0.138541 6.9843 1.7989 6.1826 1 1 1 !** 7 0.000413 0.750000 0.094139 -0.0003 5.3966 4.2075 1 1 1 !** 8 0.501252 0.750000 0.080901 7.1291 5.3966 3.6061 1 1 1 !** 9 0.236792 0.750000 0.029063 3.3684 5.3966 1.2944 1 1 1 !** 10 0.764236 0.750000 0.029026 10.8757 5.3966 1.2826 1 1 1 !** 11 0.697298 0.250000 0.730317 9.8765 1.7989 32.6277 1 1 1 !** 12 0.408285 0.250000 0.761854 5.7608 1.7989 34.0428 1 1 1 !** 13 0.731552 0.750000 0.791631 10.3600 5.3966 35.3674 1 1 1 !** 14 0.263719 0.750000 0.795361 3.7010 5.3966 35.5431 1 1 1 !** 15 -0.005107 0.750000 0.846591 -0.1287 5.3966 37.8380 1 1 1 !** 16 0.508656 0.750000 0.861459 7.1828 5.3966 38.4926 1 1 1 !** 17 -0.000413 0.250000 0.905861 -0.0658 1.7989 40.4870 1 1 1 !** 18 0.498748 0.250000 0.919099 7.0380 1.7989 41.0690 1 1 1 !** 19 0.763208 0.250000 0.970937 10.7987 1.7989 43.3808 1 1 1 !** 20 0.235764 0.250000 0.970974 3.2915 1.7989 43.3926 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2332732091 -0.0000000000 -0.0192777445 b_vector -0.0000000000 7.1954493853 -0.0000000000 c_vector -0.0661571621 0.0000000000 44.6944315735 -- stress tensor obtained from iteration_unit_cell 287 -- 0.0000031226 -0.0000000000 -0.0000002685 -0.0000000000 0.0000028336 0.0000000000 -0.0000002685 0.0000000000 -0.0000015709 -- current cps and pos -- 4.2906027725 5.3965870390 12.0474884765 0.3027022783 0.7500000000 0.2696828994 8.4062893612 5.3965870390 10.6323900106 0.5917152222 0.7500000000 0.2381459294 3.8071146586 1.7988623463 9.3077577635 0.2684484238 0.2500000000 0.2083689738 10.4661439273 1.7988623463 9.1320473348 0.7362805543 0.2500000000 0.2046393889 0.0625379750 1.7988623463 6.8564119747 0.0051068403 0.2500000000 0.1534086055 6.9842721883 1.7988623463 6.1825547159 0.4913443020 0.2500000000 0.1385413464 -0.0003477494 5.3965870390 4.2074592983 0.0004131297 0.7500000000 0.0941385115 7.1291023259 5.3965870390 3.6061479838 0.5012518471 0.7500000000 0.0809007042 3.3684090346 5.3965870390 1.2943821521 0.2367924581 0.7500000000 0.0290628369 10.8756559232 5.3965870390 1.2825688989 0.7642357484 0.7500000000 0.0290260239 9.8765132745 1.7988623463 32.6276653526 0.6972977217 0.2500000000 0.7303171006 5.7608266858 1.7988623463 34.0427638184 0.4082847778 0.2500000000 0.7618540706 10.3600013884 5.3965870390 35.3673960656 0.7315515762 0.7500000000 0.7916310262 3.7009721197 5.3965870390 35.5431064942 0.2637194457 0.7500000000 0.7953606111 -0.1286951372 5.3965870390 37.8380195988 -0.0051068403 0.7500000000 0.8465913945 7.1828438587 5.3965870390 38.4925991132 0.5086556980 0.7500000000 0.8614586536 -0.0658094127 1.7988623463 40.4869722753 -0.0004131297 0.2500000000 0.9058614885 7.0380137211 1.7988623463 41.0690058452 0.4987481529 0.2500000000 0.9190992958 10.7987070124 1.7988623463 43.3807716770 0.7632075419 0.2500000000 0.9709371631 3.2914601238 1.7988623463 43.3925849302 0.2357642516 0.2500000000 0.9709739761 -- max. stress : 0.0000031226 -- -- force acting on the unit cell -- a_vector 0.0000444497 -0.0000000000 -0.0000037914 b_vector 0.0000000000 0.0000203887 0.0000000000 c_vector -0.0000122072 0.0000000000 -0.0000701940 !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0012109679 0.0000000000 -0.0000739355 b_vector 0.0000000000 0.0001457563 0.0000000000 c_vector -0.0002344838 -0.0000000000 -0.0058599170 max: 0.0058599170 -- new lattice -- a_vector 14.2320622412 -0.0000000000 -0.0193516800 b_vector -0.0000000000 7.1955951416 -0.0000000000 c_vector -0.0663916459 0.0000000000 44.6885716566 -- new cps and pos -- 4.2901729735 5.3966963562 12.0458857766 0.3027022783 0.7500000000 0.2696828994 8.4055169717 5.3966963562 10.6309507465 0.5917152222 0.7500000000 0.2381459294 3.8067407171 1.7988987854 9.3065168907 0.2684484238 0.2500000000 0.2083689738 10.4652043306 1.7988987854 9.1307937277 0.7362805543 0.2500000000 0.2046393889 0.0624958190 1.7988987854 6.8555126355 0.0051068403 0.2500000000 0.1534086055 6.9836447004 1.7988987854 6.1817065473 0.4913443020 0.2500000000 0.1385413464 -0.0003703237 5.3966963562 4.2069076239 0.0004131297 0.7500000000 0.0941385115 7.1284763561 5.3966963562 3.6056368521 0.5012518471 0.7500000000 0.0809007042 3.3681154718 5.3966963562 1.2941943389 0.2367924581 0.7500000000 0.0290628369 10.8747236521 5.3966963562 1.2823423047 0.7642357484 0.7500000000 0.0290260239 9.8754976218 1.7988987854 32.6233342000 0.6972977217 0.2500000000 0.7303171006 5.7601536237 1.7988987854 34.0382692301 0.4082847778 0.2500000000 0.7618540706 10.3589298783 5.3966963562 35.3627030859 0.7315515762 0.7500000000 0.7916310262 3.7004662647 5.3966963562 35.5384262489 0.2637194457 0.7500000000 0.7953606111 -0.1288874649 5.3966963562 37.8330590211 -0.0051068403 0.7500000000 0.8465913945 7.1820258949 5.3966963562 38.4875134293 0.5086556980 0.7500000000 0.8614586536 -0.0660213222 1.7988987854 40.4816640327 -0.0004131297 0.2500000000 0.9058614885 7.0371942393 1.7988987854 41.0635831245 0.4987481529 0.2500000000 0.9190992958 10.7975551235 1.7988987854 43.3750256377 0.7632075419 0.2500000000 0.9709371631 3.2909469432 1.7988987854 43.3868776719 0.2357642516 0.2500000000 0.9709739761 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4415 0.0000 0.0002 14.2321 -0.0000 -0.0664 0.0000 0.8732 0.0000 -0.0000 7.1956 0.0000 0.0007 -0.0000 0.1406 -0.0194 -0.0000 44.6886 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.23208 a2= 7.19560 a3= 44.68862 a.u. a = 90.00000 b = 90.16303 g = 90.00000 deg. axis angle 19.58003 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4415 0.0000 0.0002 14.2321 -0.0000 -0.0664 0.0000 0.8732 0.0000 -0.0000 7.1956 0.0000 0.0007 -0.0000 0.1406 -0.0194 -0.0000 44.6886 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.290172974 5.396696356 12.045885777 0.000000000 2 8.405516972 5.396696356 10.630950747 0.000000000 3 3.806740717 1.798898785 9.306516891 0.000000000 4 10.465204331 1.798898785 9.130793728 0.000000000 5 0.062495819 1.798898785 6.855512635 0.000000000 6 6.983644700 1.798898785 6.181706547 0.000000000 7 -0.000370324 5.396696356 4.206907624 0.000000000 8 7.128476356 5.396696356 3.605636852 0.000000000 9 3.368115472 5.396696356 1.294194339 0.000000000 10 10.874723652 5.396696356 1.282342305 0.000000000 11 9.875497622 1.798898785 32.623334200 0.000000000 12 5.760153624 1.798898785 34.038269230 0.000000000 13 10.358929878 5.396696356 35.362703086 0.000000000 14 3.700466265 5.396696356 35.538426249 0.000000000 15 -0.128887465 5.396696356 37.833059021 0.000000000 16 7.182025895 5.396696356 38.487513429 0.000000000 17 -0.066021322 1.798898785 40.481664033 0.000000000 18 7.037194239 1.798898785 41.063583124 0.000000000 19 10.797555124 1.798898785 43.375025638 0.000000000 20 3.290946943 1.798898785 43.386877672 0.000000000 === Symmetrized internal coordinates === 1 0.302702278 0.750000000 0.269682899 2 0.591715222 0.750000000 0.238145929 3 0.268448424 0.250000000 0.208368974 4 0.736280554 0.250000000 0.204639389 5 0.005106840 0.250000000 0.153408606 6 0.491344302 0.250000000 0.138541346 7 0.000413130 0.750000000 0.094138512 8 0.501251847 0.750000000 0.080900704 9 0.236792458 0.750000000 0.029062837 10 0.764235748 0.750000000 0.029026024 11 0.697297722 0.250000000 0.730317101 12 0.408284778 0.250000000 0.761854071 13 0.731551576 0.750000000 0.791631026 14 0.263719446 0.750000000 0.795360611 15 -0.005106840 0.750000000 0.846591394 16 0.508655698 0.750000000 0.861458654 17 -0.000413130 0.250000000 0.905861488 18 0.498748153 0.250000000 0.919099296 19 0.763207542 0.250000000 0.970937163 20 0.235764252 0.250000000 0.970973976 === Lattice parameters === a ,b ,c = 14.23207540 7.19559514 44.68862097 Bohr alpha,beta,gamma = 90.00000000 90.16302791 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 -0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 3.5978 0.0000 1.0000 0.0000 0.5000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 3.5978 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 57 KNXP,KNYP,KNZP = 19 10 57 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 57 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 4967 39543 39543 !pwBS kgp_reduced = 39543 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 39543 !kgp = 39543 !kgp_reduced = 39543 !|| ista_kngp, iend_kngp = 1, 1978, mp_kngp = 1978, kngp = 39543 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 769 n_rGpv = 19 10 57 mmdim = 38 20 114 !pwBS: g_list size = 38 20 114 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 170879168 152507200 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 243926336 153938624 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1103 -0.3274 0.0701 -0.2500 -0.3750 0.5000 0.5000 2 -0.1103 -0.1091 0.0701 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 4973 4973 6163 !# JJT(=sum(iba)) = 9896 MEAN GRV = 3.99996338 !# pwbs kg_gamma = 0 ! iba( 1) = 4923, nbase( 4923, 1) = 6163 ! iba( 2) = 4973, nbase( 4973, 2) = 5587 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 1978, mp_kgpm = 1978, kgpm = 39543 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4923 <> !|| ik = 2 iba( 2) = 4973 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002086313783 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2086313783D-02 alf = 2.166667 aamin = 13.000000 ! kg = 39543 newldg = 13161 Ewald sum = 0.183315918595D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 16 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.83400 1 1 2 8 m_XC_cal_potential 0.08700 4 2 3 15 m_ES_Vnonlocal_W 0.04000 8 3 4 11 betar_dot_Psi 0.03600 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03400 42 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 16 evolve_WFs_in_subspace 0.01500 2 7 8 26 m_Force_term_drv_of_flmt 0.01500 1 8 9 4 m_PP_local_part 0.01300 1 9 10 12 energy_eigen_values 0.01000 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00500 4 12 13 6 m_IS_structure_factor 0.00100 1 13 14 25 m_CD_mix_pulay 0.00100 1 14 15 1 m_IS_symm_check_of_pos 0.00100 1 15 16 28 m_Force_term_Elocal_and_Epc 0.00100 1 16 <> ---- iteration(total, unitcell, ionic, elelctronic) = 10776 288 1 1 ---- TOTAL ENERGY FOR 10776 -TH ITER= -49.206958716672 edel = 0.293981D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.548582727501 HA= 199.950817444990 XC= -22.017988117395 LO= -479.813012314711 NL= 17.808722948138 EW= 183.315918594806 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1083, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines (10776) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06500 25.00 6 1 2 17 decide_correction_vector 0.05500 21.15 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 16.54 54 3 4 20 prepare_Hloc_phi 0.04000 15.38 6 4 5 15 m_ES_Vnonlocal_W 0.03200 12.31 8 5 6 8 m_XC_cal_potential 0.02400 9.23 2 6 7 11 betar_dot_Psi 0.02100 8.08 10 7 8 16 evolve_WFs_in_subspace 0.01600 6.15 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.62 6 9 10 22 m_CD_softpart 0.00700 2.69 1 10 Total cputime of ( 10776 )-th iteration 0.26000 / 2335.978 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10777 288 1 2 ---- TOTAL ENERGY FOR 10777 -TH ITER= -76.062652854373 edel = -0.268557D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.792558248997 HA= 276.516809940830 XC= -24.261154630825 LO= -565.110810800281 NL= 20.684605750973 EW= 183.315918594806 PC= 0.000000000000 EN= -0.000579958873 PHYSICALLY CORRECT ENERGY = -76.062362874937 ### Warning(4202): Number of <> = 126, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10778 288 1 3 ---- TOTAL ENERGY FOR 10778 -TH ITER= -77.803378607815 edel = -0.174073D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.703108361746 HA= 274.582186157002 XC= -24.398093804109 LO= -562.610745444772 NL= 19.604247527513 EW= 183.315918594806 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10779 288 1 4 ---- TOTAL ENERGY FOR 10779 -TH ITER= -78.202037859413 edel = -0.398659D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.235984039850 HA= 272.834774559165 XC= -24.284549083794 LO= -560.186717247631 NL= 18.882551278192 EW= 183.315918594806 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10780 288 1 5 ---- TOTAL ENERGY FOR 10780 -TH ITER= -78.429810383284 edel = -0.227773D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.348113984368 HA= 269.468476662269 XC= -23.968270399092 LO= -555.242256144434 NL= 17.648206918800 EW= 183.315918594806 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10781 288 1 6 ---- TOTAL ENERGY FOR 10781 -TH ITER= -78.455916708512 edel = -0.261063D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.374524259079 HA= 269.022089207580 XC= -23.975367403060 LO= -554.827649552781 NL= 17.634568185864 EW= 183.315918594806 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10782 288 1 7 ---- TOTAL ENERGY FOR 10782 -TH ITER= -78.519827425142 edel = -0.639107D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.304182442220 HA= 266.750546742345 XC= -23.950372442022 LO= -552.416790137685 NL= 17.476687375195 EW= 183.315918594806 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10783 288 1 8 ---- TOTAL ENERGY FOR 10783 -TH ITER= -78.557517580388 edel = -0.376902D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.181649281968 HA= 264.763430288585 XC= -23.906819902654 LO= -550.303685399397 NL= 17.391989556304 EW= 183.315918594806 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 209, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10784 288 1 9 ---- TOTAL ENERGY FOR 10784 -TH ITER= -78.592213489054 edel = -0.346959D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.159806827933 HA= 262.056362066650 XC= -23.897345428226 LO= -547.645199216255 NL= 17.418243666039 EW= 183.315918594806 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2063, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10785 288 1 10 ---- TOTAL ENERGY FOR 10785 -TH ITER= -78.600160511917 edel = -0.794702D-02 : SOLVER = SUBMAT + PKOSUGI KI= 30.127951696433 HA= 260.755476340595 XC= -23.884889861136 LO= -546.323682832174 NL= 17.409065549559 EW= 183.315918594806 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2526, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines (10785) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06200 23.05 6 1 2 17 decide_correction_vector 0.05600 20.82 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04500 16.73 54 3 4 20 prepare_Hloc_phi 0.03900 14.50 6 4 5 15 m_ES_Vnonlocal_W 0.03700 13.75 8 5 6 11 betar_dot_Psi 0.02800 10.41 10 6 7 8 m_XC_cal_potential 0.02400 8.92 2 7 8 16 evolve_WFs_in_subspace 0.02000 7.43 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.09 6 9 10 22 m_CD_softpart 0.00700 2.60 1 10 Total cputime of ( 10785 )-th iteration 0.26900 / 2338.310 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10786 288 1 11 ---- TOTAL ENERGY FOR 10786 -TH ITER= -78.601195485939 edel = -0.103497D-02 : SOLVER = SUBMAT + RMM3 KI= 30.124865913030 HA= 260.761642864094 XC= -23.882373452853 LO= -546.329895305002 NL= 17.408645899986 EW= 183.315918594806 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3666, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines (10786) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 20.75 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03000 18.87 36 2 3 8 m_XC_cal_potential 0.02300 14.47 2 3 4 11 betar_dot_Psi 0.02200 13.84 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.43 2 5 6 10 modified_gram_schmidt 0.01400 8.81 2 6 7 22 m_CD_softpart 0.00700 4.40 1 7 8 12 energy_eigen_values 0.00600 3.77 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 10786 )-th iteration 0.15900 / 2338.468 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10787 288 1 12 ---- TOTAL ENERGY FOR 10787 -TH ITER= -78.603262146765 edel = -0.206666D-02 : SOLVER = SUBMAT + RMM3 KI= 30.100405505029 HA= 260.366046919669 XC= -23.871837940180 LO= -545.907620807157 NL= 17.393825581068 EW= 183.315918594806 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4119, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10788 288 1 13 ---- TOTAL ENERGY FOR 10788 -TH ITER= -78.604796899133 edel = -0.153475D-02 : SOLVER = SUBMAT + RMM3 KI= 30.069392161288 HA= 259.491650763578 XC= -23.859772890015 LO= -545.000356351581 NL= 17.378370822791 EW= 183.315918594806 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2973, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10789 288 1 14 ---- TOTAL ENERGY FOR 10789 -TH ITER= -78.604987101068 edel = -0.190202D-03 : SOLVER = SUBMAT + RMM3 KI= 30.066274250913 HA= 259.500215366965 XC= -23.858586074782 LO= -545.006265917880 NL= 17.377456678911 EW= 183.315918594806 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10790 288 1 15 ---- TOTAL ENERGY FOR 10790 -TH ITER= -78.604960123165 edel = 0.269779D-04 : SOLVER = SUBMAT + RMM3 KI= 30.067667030028 HA= 259.699997850487 XC= -23.859232771657 LO= -545.208133196670 NL= 17.378822369842 EW= 183.315918594806 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 8 Subroutines (10790) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03100 18.67 8 1 2 8 m_XC_cal_potential 0.03000 18.07 2 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 16.87 36 3 4 11 betar_dot_Psi 0.02300 13.86 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.04 2 5 6 10 modified_gram_schmidt 0.01400 8.43 2 6 7 22 m_CD_softpart 0.00700 4.22 1 7 8 12 energy_eigen_values 0.00600 3.61 2 8 Total cputime of ( 10790 )-th iteration 0.16600 / 2339.110 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10791 288 1 16 ---- TOTAL ENERGY FOR 10791 -TH ITER= -78.605072792233 edel = -0.112669D-03 : SOLVER = SUBMAT + RMM3 KI= 30.059875456475 HA= 259.522140639595 XC= -23.856411142679 LO= -545.020992321943 NL= 17.374395981513 EW= 183.315918594806 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10792 288 1 17 ---- TOTAL ENERGY FOR 10792 -TH ITER= -78.605087342593 edel = -0.145504D-04 : SOLVER = SUBMAT + RMM3 KI= 30.059054868700 HA= 259.464921248942 XC= -23.856102612217 LO= -544.963759020027 NL= 17.374879577204 EW= 183.315918594806 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines (10792) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 20.75 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02900 18.24 36 2 3 8 m_XC_cal_potential 0.02400 15.09 2 3 4 11 betar_dot_Psi 0.02300 14.47 10 4 5 16 evolve_WFs_in_subspace 0.01400 8.81 2 5 6 10 modified_gram_schmidt 0.01300 8.18 2 6 7 22 m_CD_softpart 0.00700 4.40 1 7 8 12 energy_eigen_values 0.00500 3.14 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 10 25 m_CD_mix_pulay 0.00100 0.63 1 10 Total cputime of ( 10792 )-th iteration 0.15900 / 2339.433 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10793 288 1 18 ---- TOTAL ENERGY FOR 10793 -TH ITER= -78.605089228694 edel = -0.188610D-05 : SOLVER = SUBMAT + RMM3 KI= 30.057908206807 HA= 259.412690238470 XC= -23.855600488313 LO= -544.910405715164 NL= 17.374399934701 EW= 183.315918594806 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines (10793) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03400 20.00 8 1 2 8 m_XC_cal_potential 0.03400 20.00 2 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 15.88 36 3 4 11 betar_dot_Psi 0.02400 14.12 10 4 5 16 evolve_WFs_in_subspace 0.01500 8.82 2 5 6 10 modified_gram_schmidt 0.01300 7.65 2 6 7 22 m_CD_softpart 0.00700 4.12 1 7 8 12 energy_eigen_values 0.00400 2.35 2 8 9 23 m_CD_hardpart 0.00100 0.59 1 9 10 25 m_CD_mix_pulay 0.00100 0.59 1 10 Total cputime of ( 10793 )-th iteration 0.17000 / 2339.604 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10794 288 1 19 ---- TOTAL ENERGY FOR 10794 -TH ITER= -78.605092601711 edel = -0.337302D-05 : SOLVER = SUBMAT + RMM3 KI= 30.058522872553 HA= 259.435124201121 XC= -23.855847169471 LO= -544.933602487623 NL= 17.374791386903 EW= 183.315918594806 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines (10794) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03200 19.75 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02800 17.28 36 2 3 8 m_XC_cal_potential 0.02400 14.81 2 3 4 11 betar_dot_Psi 0.02200 13.58 10 4 5 16 evolve_WFs_in_subspace 0.01700 10.49 2 5 6 10 modified_gram_schmidt 0.01400 8.64 2 6 7 22 m_CD_softpart 0.00700 4.32 1 7 8 12 energy_eigen_values 0.00600 3.70 2 8 9 25 m_CD_mix_pulay 0.00100 0.62 1 9 Total cputime of ( 10794 )-th iteration 0.16200 / 2339.765 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10795 288 1 20 ---- TOTAL ENERGY FOR 10795 -TH ITER= -78.605093537950 edel = -0.936239D-06 : SOLVER = SUBMAT + RMM3 KI= 30.058992890879 HA= 259.446812785766 XC= -23.855987307666 LO= -544.945935107811 NL= 17.375104606076 EW= 183.315918594806 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10796 288 1 21 ---- TOTAL ENERGY FOR 10796 -TH ITER= -78.605093806122 edel = -0.268171D-06 : SOLVER = SUBMAT + RMM3 KI= 30.058955764466 HA= 259.448534156595 XC= -23.855983905887 LO= -544.947532536464 NL= 17.375014120363 EW= 183.315918594806 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10797 288 1 22 ---- TOTAL ENERGY FOR 10797 -TH ITER= -78.605094094891 edel = -0.288770D-06 : SOLVER = SUBMAT + RMM3 KI= 30.058719289596 HA= 259.447290967112 XC= -23.855901172334 LO= -544.946022901091 NL= 17.374901127020 EW= 183.315918594806 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10798 288 1 23 ---- TOTAL ENERGY FOR 10798 -TH ITER= -78.605094184856 edel = -0.899641D-07 : SOLVER = SUBMAT + RMM3 KI= 30.058623684979 HA= 259.445580062183 XC= -23.855863894666 LO= -544.944214776553 NL= 17.374862144397 EW= 183.315918594806 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10799 288 1 24 ---- TOTAL ENERGY FOR 10799 -TH ITER= -78.605094225883 edel = -0.410271D-07 : SOLVER = SUBMAT + RMM3 KI= 30.058603277452 HA= 259.446108853286 XC= -23.855856417474 LO= -544.944729522085 NL= 17.374860988131 EW= 183.315918594806 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10800 288 1 25 ---- TOTAL ENERGY FOR 10800 -TH ITER= -78.605094259178 edel = -0.332956D-07 : SOLVER = SUBMAT + RMM3 KI= 30.058582208403 HA= 259.446640806754 XC= -23.855849193348 LO= -544.945254333864 NL= 17.374867658071 EW= 183.315918594806 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10801 288 1 26 ---- TOTAL ENERGY FOR 10801 -TH ITER= -78.605094267888 edel = -0.870949D-08 : SOLVER = SUBMAT + RMM3 KI= 30.058564413356 HA= 259.445918494186 XC= -23.855842415374 LO= -544.944520702108 NL= 17.374867347246 EW= 183.315918594806 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10802 288 1 27 ---- TOTAL ENERGY FOR 10802 -TH ITER= -78.605094274718 edel = -0.683056D-08 : SOLVER = SUBMAT + RMM3 KI= 30.058560931294 HA= 259.445630348689 XC= -23.855840893221 LO= -544.944231832566 NL= 17.374868576280 EW= 183.315918594806 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10803 288 1 28 ---- TOTAL ENERGY FOR 10803 -TH ITER= -78.605094278451 edel = -0.373227D-08 : SOLVER = SUBMAT + RMM3 KI= 30.058563412247 HA= 259.445565191272 XC= -23.855841326876 LO= -544.944167115823 NL= 17.374866965924 EW= 183.315918594806 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10804 288 1 29 ---- TOTAL ENERGY FOR 10804 -TH ITER= -78.605094279880 edel = -0.142900D-08 : SOLVER = SUBMAT + RMM3 KI= 30.058557834890 HA= 259.445524818443 XC= -23.855839167445 LO= -544.944121661939 NL= 17.374865301366 EW= 183.315918594806 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1429D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 10804 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.290173 5.396696 12.045886 -0.000188 0.000000 0.001006 0.001023 !forc 2 11 9.875498 1.798899 32.623334 0.000188 0.000000 -0.001006 0.001023 !forc 3 2 8.405517 5.396696 10.630951 0.000013 0.000000 0.000897 0.000897 !forc 4 12 5.760154 1.798899 34.038269 -0.000013 0.000000 -0.000897 0.000897 !forc 5 3 3.806741 1.798899 9.306517 0.000000 0.000000 0.000802 0.000802 !forc 6 13 10.358930 5.396696 35.362703 -0.000000 0.000000 -0.000802 0.000802 !forc 7 4 10.465204 1.798899 9.130794 0.000034 0.000000 0.000776 0.000777 !forc 8 14 3.700466 5.396696 35.538426 -0.000034 0.000000 -0.000776 0.000777 !forc 9 6 6.983645 1.798899 6.181707 0.000027 0.000000 0.000476 0.000477 !forc 10 16 7.182026 5.396696 38.487513 -0.000027 0.000000 -0.000476 0.000477 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 39543 newldg = 13161 Ewald sum = 0.183116001181D+03 << CPU Time Consumption -- TOP 10 Subroutines (10804) >> no id subroutine name time(sec) r(%) count no(2) 1 8 m_XC_cal_potential 0.03600 17.56 3 1 2 15 m_ES_Vnonlocal_W 0.03200 15.61 8 2 3 13 m_ES_WF_in_Rspace(1) 0.03100 15.12 42 3 4 11 betar_dot_Psi 0.03000 14.63 12 4 5 10 modified_gram_schmidt 0.01600 7.80 4 5 6 26 m_Force_term_drv_of_flmt 0.01600 7.80 1 6 7 16 evolve_WFs_in_subspace 0.01500 7.32 2 7 8 12 energy_eigen_values 0.01000 4.88 4 8 9 22 m_CD_softpart 0.00800 3.90 1 9 10 25 m_CD_mix_pulay 0.00100 0.49 1 10 Total cputime of ( 10804 )-th iteration 0.20500 / 2341.402 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10805 288 2 1 ---- TOTAL ENERGY FOR 10805 -TH ITER= -78.605119965000 edel = -0.256851D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.054785299461 HA= 259.247063147600 XC= -23.854288305063 LO= -544.542308182562 NL= 17.373626894968 EW= 183.116001180596 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines (10805) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06000 23.35 6 1 2 17 decide_correction_vector 0.05600 21.79 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 17.12 54 3 4 20 prepare_Hloc_phi 0.04000 15.56 6 4 5 15 m_ES_Vnonlocal_W 0.03700 14.40 8 5 6 11 betar_dot_Psi 0.02500 9.73 10 6 7 8 m_XC_cal_potential 0.02400 9.34 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.84 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.28 6 9 10 22 m_CD_softpart 0.00700 2.72 1 10 Total cputime of ( 10805 )-th iteration 0.25700 / 2341.659 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10806 288 2 2 ---- TOTAL ENERGY FOR 10806 -TH ITER= -78.605120031765 edel = -0.667644D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.054698937084 HA= 259.238487007153 XC= -23.854260253870 LO= -544.533826298883 NL= 17.373779396155 EW= 183.116001180596 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10807 288 2 3 ---- TOTAL ENERGY FOR 10807 -TH ITER= -78.605120132425 edel = -0.100660D-06 : SOLVER = SUBMAT + RMM3 KI= 30.054765517871 HA= 259.240516537445 XC= -23.854287461961 LO= -544.535948744707 NL= 17.373832838331 EW= 183.116001180596 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines (10807) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03400 21.52 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02500 15.82 36 2 3 11 betar_dot_Psi 0.02400 15.19 10 3 4 8 m_XC_cal_potential 0.02400 15.19 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.49 2 5 6 10 modified_gram_schmidt 0.01300 8.23 2 6 7 22 m_CD_softpart 0.00700 4.43 1 7 8 12 energy_eigen_values 0.00400 2.53 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 10807 )-th iteration 0.15800 / 2342.077 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10808 288 2 4 ---- TOTAL ENERGY FOR 10808 -TH ITER= -78.605120208520 edel = -0.760956D-07 : SOLVER = SUBMAT + RMM3 KI= 30.054827946479 HA= 259.243229903870 XC= -23.854309752286 LO= -544.538732286302 NL= 17.373862799122 EW= 183.116001180596 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10809 288 2 5 ---- TOTAL ENERGY FOR 10809 -TH ITER= -78.605120263096 edel = -0.545752D-07 : SOLVER = SUBMAT + RMM3 KI= 30.054920656206 HA= 259.248112376112 XC= -23.854343708550 LO= -544.543738113396 NL= 17.373927345936 EW= 183.116001180596 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10810 288 2 6 ---- TOTAL ENERGY FOR 10810 -TH ITER= -78.605120265441 edel = -0.234589D-08 : SOLVER = SUBMAT + RMM3 KI= 30.054920687400 HA= 259.248118485950 XC= -23.854342907544 LO= -544.543745510877 NL= 17.373927799034 EW= 183.116001180596 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10811 288 2 7 ---- TOTAL ENERGY FOR 10811 -TH ITER= -78.605120265813 edel = -0.371685D-09 : SOLVER = SUBMAT + RMM3 KI= 30.054926928911 HA= 259.248320345949 XC= -23.854344705102 LO= -544.543958715949 NL= 17.373934699782 EW= 183.116001180596 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.3717D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.956907010626D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 10811 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.289514 5.396696 12.049406 -0.000134 0.000000 0.000948 0.000957 !forc 2 11 9.876157 1.798899 32.619814 0.000134 0.000000 -0.000948 0.000957 !forc 3 2 8.405561 5.396696 10.634090 -0.000037 0.000000 0.000877 0.000878 !forc 4 12 5.760110 1.798899 34.035130 0.000037 0.000000 -0.000877 0.000878 !forc 5 3 3.806741 1.798899 9.309324 0.000014 0.000000 0.000737 0.000737 !forc 6 13 10.358929 5.396696 35.359896 -0.000014 0.000000 -0.000737 0.000737 !forc 7 4 10.465325 1.798899 9.133510 0.000019 0.000000 0.000714 0.000715 !forc 8 14 3.700346 5.396696 35.535710 -0.000019 0.000000 -0.000714 0.000715 !forc 9 6 6.983740 1.798899 6.183372 0.000016 0.000000 0.000541 0.000541 !forc 10 16 7.181931 5.396696 38.485847 -0.000016 0.000000 -0.000541 0.000541 STRESS TENSOR KI 0.0043508302 -0.0000000000 0.0000093671 -0.0000000000 0.0043648783 -0.0000000000 0.0000093671 -0.0000000000 0.0044188514 STRESS TENSOR G1 -0.0004313368 0.0000000000 -0.0000046333 0.0000000000 -0.0004296383 0.0000000000 -0.0000046333 0.0000000000 -0.0004415010 STRESS TENSOR G2 0.0003057031 -0.0000000000 0.0000030715 -0.0000000000 0.0003056293 -0.0000000000 0.0000030715 -0.0000000000 0.0003118127 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014712650 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014712650 0.0000000000 -0.0000000000 0.0000000000 -0.0014712650 STRESS TENSOR XC -0.0015968987 0.0000000000 -0.0000015618 0.0000000000 -0.0015952741 0.0000000000 -0.0000015618 0.0000000000 -0.0016009533 STRESS TENSOR LO -0.1144478951 -0.0000000000 0.0010275432 -0.0000000000 -0.1164223545 -0.0000000000 0.0010275432 -0.0000000000 0.1099251625 STRESS TENSOR HA 0.0550984144 0.0000000000 -0.0003270918 0.0000000000 0.0559232798 0.0000000000 -0.0003270918 0.0000000000 -0.0543735688 STRESS TENSOR NL 0.0053246152 0.0000000000 -0.0000540482 0.0000000000 0.0053281354 -0.0000000000 -0.0000540482 -0.0000000000 0.0052941393 STRESS TENSOR EW 0.0512740305 0.0000000000 -0.0006544535 0.0000000000 0.0524040445 0.0000000000 -0.0006544535 0.0000000000 -0.0636655327 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000030964 0.0000000000 -0.0000002450 0.0000000000 0.0000027093 0.0000000000 -0.0000002450 0.0000000000 -0.0000019017 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000030964 0.0000000000 -0.0000002450 0.0000000000 0.0000027093 0.0000000000 -0.0000002450 0.0000000000 -0.0000019017 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.28951404 5.39669636 12.04940601 0.3026563 0.7500000 0.2697617 !ion 2 8.40556080 5.39669636 10.63408958 0.5917186 0.7500000 0.2382162 !ion 3 3.80674132 1.79889879 9.30932353 0.2684488 0.2500000 0.2084318 !ion 4 10.46532458 1.79889879 9.13350967 0.7362893 0.2500000 0.2047002 !ion 5 0.06255295 1.79889879 6.85709349 0.0051110 0.2500000 0.1534440 !ion 6 6.98373972 1.79889879 6.18337248 0.4913512 0.2500000 0.1385786 !ion 7 -0.00030948 5.39669636 4.20818341 0.0004175 0.7500000 0.0941671 !ion 8 7.12847209 5.39669636 3.60691364 0.5012517 0.7500000 0.0809293 !ion 9 3.36801698 5.39669636 1.29430139 0.2367855 0.7500000 0.0290652 !ion 10 10.87476192 5.39669636 1.28252498 0.7642385 0.7500000 0.0290301 !ion 11 9.87615656 1.79889879 32.61981397 0.6973437 0.2500000 0.7302383 !ion 12 5.76010980 1.79889879 34.03513040 0.4082814 0.2500000 0.7617838 !ion 13 10.35892928 5.39669636 35.35989644 0.7315512 0.7500000 0.7915682 !ion 14 3.70034602 5.39669636 35.53571031 0.2637107 0.7500000 0.7952998 !ion 15 -0.12894459 5.39669636 37.83147816 -0.0051110 0.7500000 0.8465560 !ion 16 7.18193088 5.39669636 38.48584750 0.5086488 0.7500000 0.8614214 !ion 17 -0.06608217 1.79889879 40.48038825 -0.0004175 0.2500000 0.9058329 !ion 18 7.03719850 1.79889879 41.06230634 0.4987483 0.2500000 0.9190707 !ion 19 10.79765361 1.79889879 43.37491858 0.7632145 0.2500000 0.9709348 !ion 20 3.29090867 1.79889879 43.38669499 0.2357615 0.2500000 0.9709699 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.06084080 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.012882 0.023486 0.030511 0.077917 0.089277 0.105643 ik = 2 0.036675 0.049401 0.056072 0.105673 0.107038 0.137027 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 13 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.03200 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 36 3 4 11 betar_dot_Psi 0.02400 10 4 5 16 evolve_WFs_in_subspace 0.01500 2 5 6 26 m_Force_term_drv_of_flmt 0.01500 1 6 7 10 modified_gram_schmidt 0.01300 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00600 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 24 m_CD_convergence_check 0.00100 1 11 12 28 m_Force_term_Elocal_and_Epc 0.00100 1 12 13 30 m_CD_wd_chgq 0.00100 1 13 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.302656 0.750000 0.269762 4.2895 5.3967 12.0494 1 1 1 !** 2 0.591719 0.750000 0.238216 8.4056 5.3967 10.6341 1 1 1 !** 3 0.268449 0.250000 0.208432 3.8067 1.7989 9.3093 1 1 1 !** 4 0.736289 0.250000 0.204700 10.4653 1.7989 9.1335 1 1 1 !** 5 0.005111 0.250000 0.153444 0.0626 1.7989 6.8571 1 1 1 !** 6 0.491351 0.250000 0.138579 6.9837 1.7989 6.1834 1 1 1 !** 7 0.000418 0.750000 0.094167 -0.0003 5.3967 4.2082 1 1 1 !** 8 0.501252 0.750000 0.080929 7.1285 5.3967 3.6069 1 1 1 !** 9 0.236786 0.750000 0.029065 3.3680 5.3967 1.2943 1 1 1 !** 10 0.764238 0.750000 0.029030 10.8748 5.3967 1.2825 1 1 1 !** 11 0.697344 0.250000 0.730238 9.8762 1.7989 32.6198 1 1 1 !** 12 0.408281 0.250000 0.761784 5.7601 1.7989 34.0351 1 1 1 !** 13 0.731551 0.750000 0.791568 10.3589 5.3967 35.3599 1 1 1 !** 14 0.263711 0.750000 0.795300 3.7003 5.3967 35.5357 1 1 1 !** 15 -0.005111 0.750000 0.846556 -0.1289 5.3967 37.8315 1 1 1 !** 16 0.508649 0.750000 0.861421 7.1819 5.3967 38.4858 1 1 1 !** 17 -0.000418 0.250000 0.905833 -0.0661 1.7989 40.4804 1 1 1 !** 18 0.498748 0.250000 0.919071 7.0372 1.7989 41.0623 1 1 1 !** 19 0.763214 0.250000 0.970935 10.7977 1.7989 43.3749 1 1 1 !** 20 0.235762 0.250000 0.970970 3.2909 1.7989 43.3867 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2320622412 -0.0000000000 -0.0193516800 b_vector -0.0000000000 7.1955951416 -0.0000000000 c_vector -0.0663916459 0.0000000000 44.6885716566 -- stress tensor obtained from iteration_unit_cell 288 -- 0.0000030964 0.0000000000 -0.0000002450 0.0000000000 0.0000027093 0.0000000000 -0.0000002450 0.0000000000 -0.0000019017 -- current cps and pos -- 4.2895140367 5.3966963562 12.0494060102 0.3026563462 0.7500000000 0.2697616521 8.4055607950 5.3966963562 10.6340895777 0.5917186291 0.7500000000 0.2382161688 3.8067413203 1.7988987854 9.3093235339 0.2684487592 0.2500000000 0.2084317785 10.4653245794 1.7988987854 9.1335096663 0.7362892870 0.2500000000 0.2047001674 0.0625529469 1.7988987854 6.8570934933 0.0051110193 0.2500000000 0.1534439823 6.9837397185 1.7988987854 6.1833724783 0.4913511523 0.2500000000 0.1385786280 -0.0003094785 5.3966963562 4.2081834105 0.0004175381 0.7500000000 0.0941670618 7.1284720930 5.3966963562 3.6069136358 0.5012516809 0.7500000000 0.0809292748 3.3680169832 5.3966963562 1.2943013940 0.2367855490 0.7500000000 0.0290652295 10.8747619234 5.3966963562 1.2825249850 0.7642384565 0.7500000000 0.0290301130 9.8761565586 1.7988987854 32.6198139664 0.6973436538 0.2500000000 0.7302383479 5.7601098003 1.7988987854 34.0351303989 0.4082813709 0.2500000000 0.7617838312 10.3589292750 5.3966963562 35.3598964427 0.7315512408 0.7500000000 0.7915682215 3.7003460159 5.3966963562 35.5357103103 0.2637107130 0.7500000000 0.7952998326 -0.1289445928 5.3966963562 37.8314781633 -0.0051110193 0.7500000000 0.8465560177 7.1819308769 5.3966963562 38.4858474982 0.5086488477 0.7500000000 0.8614213720 -0.0660821674 1.7988987854 40.4803882461 -0.0004175381 0.2500000000 0.9058329382 7.0371985023 1.7988987854 41.0623063408 0.4987483191 0.2500000000 0.9190707252 10.7976536122 1.7988987854 43.3749185826 0.7632144510 0.2500000000 0.9709347705 3.2909086720 1.7988987854 43.3866949916 0.2357615435 0.2500000000 0.9709698870 -- max. stress : 0.0000030964 -- -- force acting on the unit cell -- a_vector 0.0000440725 -0.0000000000 -0.0000034498 b_vector 0.0000000000 0.0000194952 0.0000000000 c_vector -0.0000111533 0.0000000000 -0.0000849668 !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0015292903 -0.0000000000 -0.0000893638 b_vector 0.0000000000 0.0001681619 0.0000000000 c_vector -0.0002833596 0.0000000000 -0.0072663393 max: 0.0072663393 -- new lattice -- a_vector 14.2305329509 -0.0000000000 -0.0194410438 b_vector -0.0000000000 7.1957633034 -0.0000000000 c_vector -0.0666750055 0.0000000000 44.6813053172 -- new cps and pos -- 4.2889747477 5.3968224776 12.0474187839 0.3026563462 0.7500000000 0.2697616521 8.4045883846 5.3968224776 10.6323057399 0.5917186291 0.7500000000 0.2382161688 3.8062717231 1.7989408259 9.3077850083 0.2684487592 0.2500000000 0.2084317785 10.4641405756 1.7989408259 9.1319564478 0.7362892870 0.2500000000 0.2047001674 0.0625016508 1.7989408259 6.8559780605 0.0051110193 0.2500000000 0.1534439823 6.9829490323 1.7989408259 6.1823216100 0.4913511523 0.2500000000 0.1385786280 -0.0003368002 5.3968224776 4.2074991234 0.0004175381 0.7500000000 0.0941670618 7.1276826016 5.3968224776 3.6062807825 0.5012516809 0.7500000000 0.0809292748 3.3676466334 5.3968224776 1.2940690362 0.2367855490 0.7500000000 0.0290652295 10.8735849550 5.3968224776 1.2822457470 0.7642384565 0.7500000000 0.0290301130 9.8748831977 1.7989408259 32.6144454895 0.6973436538 0.2500000000 0.7302383479 5.7592695608 1.7989408259 34.0295585335 0.4082813709 0.2500000000 0.7617838312 10.3575862223 5.3968224776 35.3540792651 0.7315512408 0.7500000000 0.7915682215 3.6997173698 5.3968224776 35.5299078256 0.2637107130 0.7500000000 0.7952998326 -0.1291766563 5.3968224776 37.8253272567 -0.0051110193 0.7500000000 0.8465560177 7.1809089131 5.3968224776 38.4795426634 0.5086488477 0.7500000000 0.8614213720 -0.0663382053 1.7989408259 40.4738061939 -0.0004175381 0.2500000000 0.9058329382 7.0361753438 1.7989408259 41.0555834909 0.4987483191 0.2500000000 0.9190707252 10.7962113120 1.7989408259 43.3677952373 0.7632144510 0.2500000000 0.9709347705 3.2902729905 1.7989408259 43.3796185264 0.2357615435 0.2500000000 0.9709698870 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4415 0.0000 0.0002 14.2305 -0.0000 -0.0667 0.0000 0.8732 0.0000 -0.0000 7.1958 0.0000 0.0007 -0.0000 0.1406 -0.0194 -0.0000 44.6813 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.23055 a2= 7.19576 a3= 44.68136 a.u. a = 90.00000 b = 90.16377 g = 90.00000 deg. axis angle 19.58125 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4415 0.0000 0.0002 14.2305 -0.0000 -0.0667 0.0000 0.8732 0.0000 -0.0000 7.1958 0.0000 0.0007 -0.0000 0.1406 -0.0194 -0.0000 44.6813 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.288974748 5.396822478 12.047418784 0.000000000 2 8.404588385 5.396822478 10.632305740 0.000000000 3 3.806271723 1.798940826 9.307785008 0.000000000 4 10.464140576 1.798940826 9.131956448 0.000000000 5 0.062501651 1.798940826 6.855978060 0.000000000 6 6.982949032 1.798940826 6.182321610 0.000000000 7 -0.000336800 5.396822478 4.207499123 0.000000000 8 7.127682602 5.396822478 3.606280782 0.000000000 9 3.367646633 5.396822478 1.294069036 0.000000000 10 10.873584955 5.396822478 1.282245747 0.000000000 11 9.874883198 1.798940826 32.614445489 0.000000000 12 5.759269561 1.798940826 34.029558534 0.000000000 13 10.357586222 5.396822478 35.354079265 0.000000000 14 3.699717370 5.396822478 35.529907826 0.000000000 15 -0.129176656 5.396822478 37.825327257 0.000000000 16 7.180908913 5.396822478 38.479542663 0.000000000 17 -0.066338205 1.798940826 40.473806194 0.000000000 18 7.036175344 1.798940826 41.055583491 0.000000000 19 10.796211312 1.798940826 43.367795237 0.000000000 20 3.290272990 1.798940826 43.379618526 0.000000000 === Symmetrized internal coordinates === 1 0.302656346 0.750000000 0.269761652 2 0.591718629 0.750000000 0.238216169 3 0.268448759 0.250000000 0.208431778 4 0.736289287 0.250000000 0.204700167 5 0.005111019 0.250000000 0.153443982 6 0.491351152 0.250000000 0.138578628 7 0.000417538 0.750000000 0.094167062 8 0.501251681 0.750000000 0.080929275 9 0.236785549 0.750000000 0.029065230 10 0.764238457 0.750000000 0.029030113 11 0.697343654 0.250000000 0.730238348 12 0.408281371 0.250000000 0.761783831 13 0.731551241 0.750000000 0.791568222 14 0.263710713 0.750000000 0.795299833 15 -0.005111019 0.750000000 0.846556018 16 0.508648848 0.750000000 0.861421372 17 -0.000417538 0.250000000 0.905832938 18 0.498748319 0.250000000 0.919070725 19 0.763214451 0.250000000 0.970934770 20 0.235761543 0.250000000 0.970969887 === Lattice parameters === a ,b ,c = 14.23054623 7.19576330 44.68135506 Bohr alpha,beta,gamma = 90.00000000 90.16377329 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 3.5979 0.0000 1.0000 0.0000 0.5000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 3.5979 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 57 KNXP,KNYP,KNZP = 19 10 57 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 57 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 4965 39533 39533 !pwBS kgp_reduced = 39533 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 39533 !kgp = 39533 !kgp_reduced = 39533 !|| ista_kngp, iend_kngp = 1, 1977, mp_kngp = 1977, kngp = 39533 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 768 n_rGpv = 19 10 57 mmdim = 38 20 114 !pwBS: g_list size = 38 20 114 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 153938816 154124288 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 153711936 153712128 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1103 -0.3274 0.0701 -0.2500 -0.3750 0.5000 0.5000 2 -0.1103 -0.1091 0.0701 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 4969 4969 6163 !# JJT(=sum(iba)) = 9890 MEAN GRV = 3.99976602 !# pwbs kg_gamma = 0 ! iba( 1) = 4921, nbase( 4921, 1) = 6163 ! iba( 2) = 4969, nbase( 4969, 2) = 5579 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 1977, mp_kgpm = 1977, kgpm = 39533 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4921 <> !|| ik = 2 iba( 2) = 4969 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002086828584 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2086828584D-02 alf = 2.166667 aamin = 13.000000 ! kg = 39533 newldg = 13161 Ewald sum = 0.183088193928D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 16 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.83000 1 1 2 8 m_XC_cal_potential 0.08700 4 2 3 13 m_ES_WF_in_Rspace(1) 0.03300 42 3 4 15 m_ES_Vnonlocal_W 0.03200 8 4 5 11 betar_dot_Psi 0.02900 12 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 10 modified_gram_schmidt 0.01600 4 7 8 16 evolve_WFs_in_subspace 0.01500 2 8 9 26 m_Force_term_drv_of_flmt 0.01500 1 9 10 4 m_PP_local_part 0.01300 1 10 11 12 energy_eigen_values 0.01200 4 11 12 22 m_CD_softpart 0.00700 1 12 13 25 m_CD_mix_pulay 0.00100 1 13 14 24 m_CD_convergence_check 0.00100 1 14 15 28 m_Force_term_Elocal_and_Epc 0.00100 1 15 16 30 m_CD_wd_chgq 0.00100 1 16 <> ---- iteration(total, unitcell, ionic, elelctronic) = 10812 289 1 1 ---- TOTAL ENERGY FOR 10812 -TH ITER= -50.048094805021 edel = 0.285570D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.174154098969 HA= 202.513590580338 XC= -22.035625335165 LO= -482.352416506848 NL= 17.564008429360 EW= 183.088193928326 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 707, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines (10812) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06000 23.35 6 1 2 17 decide_correction_vector 0.05900 22.96 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 16.73 54 3 4 20 prepare_Hloc_phi 0.03900 15.18 6 4 5 15 m_ES_Vnonlocal_W 0.03500 13.62 8 5 6 8 m_XC_cal_potential 0.02300 8.95 2 6 7 11 betar_dot_Psi 0.02200 8.56 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.84 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01300 5.06 6 9 10 22 m_CD_softpart 0.00700 2.72 1 10 Total cputime of ( 10812 )-th iteration 0.25700 / 2344.011 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10813 289 1 2 ---- TOTAL ENERGY FOR 10813 -TH ITER= -76.230213793201 edel = -0.261821D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.614451815330 HA= 277.033590645153 XC= -24.259571660555 LO= -565.451982341932 NL= 20.745327495900 EW= 183.088193928326 PC= 0.000000000000 EN= -0.000223675423 PHYSICALLY CORRECT ENERGY = -76.230101955489 ### Warning(4202): Number of <> = 46, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10814 289 1 3 ---- TOTAL ENERGY FOR 10814 -TH ITER= -77.776425664811 edel = -0.154621D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.650072986822 HA= 275.749747330586 XC= -24.382718159424 LO= -563.542012584789 NL= 19.660290833668 EW= 183.088193928326 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10815 289 1 4 ---- TOTAL ENERGY FOR 10815 -TH ITER= -78.179375740996 edel = -0.402950D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.221967296004 HA= 273.129690427319 XC= -24.278182387973 LO= -560.252165894075 NL= 18.911120889404 EW= 183.088193928326 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10816 289 1 5 ---- TOTAL ENERGY FOR 10816 -TH ITER= -78.434416180360 edel = -0.255040D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.331744182930 HA= 269.078647844256 XC= -23.960475393165 LO= -554.598759026816 NL= 17.626232284109 EW= 183.088193928326 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10817 289 1 6 ---- TOTAL ENERGY FOR 10817 -TH ITER= -78.469729365421 edel = -0.353132D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.346877551162 HA= 268.296710369376 XC= -23.964525780836 LO= -553.844290218069 NL= 17.607304784620 EW= 183.088193928326 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10818 289 1 7 ---- TOTAL ENERGY FOR 10818 -TH ITER= -78.524293940862 edel = -0.545646D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.310582474262 HA= 266.286643506446 XC= -23.953473417118 LO= -551.747381251542 NL= 17.491140818764 EW= 183.088193928326 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10819 289 1 8 ---- TOTAL ENERGY FOR 10819 -TH ITER= -78.538409421000 edel = -0.141155D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.275597603778 HA= 265.670102782739 XC= -23.940505262622 LO= -551.087260065712 NL= 17.455461592492 EW= 183.088193928326 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 34, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10820 289 1 9 ---- TOTAL ENERGY FOR 10820 -TH ITER= -78.572379221040 edel = -0.339698D-01 : SOLVER = SUBMAT + RMM3 KI= 30.186751170128 HA= 263.604196869040 XC= -23.904516868213 LO= -548.965342001417 NL= 17.418337681097 EW= 183.088193928326 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 857, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines (10820) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 20.75 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02900 18.24 36 2 3 8 m_XC_cal_potential 0.02300 14.47 2 3 4 11 betar_dot_Psi 0.02200 13.84 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.43 2 5 6 10 modified_gram_schmidt 0.01300 8.18 2 6 7 22 m_CD_softpart 0.00700 4.40 1 7 8 12 energy_eigen_values 0.00600 3.77 2 8 9 25 m_CD_mix_pulay 0.00100 0.63 1 9 Total cputime of ( 10820 )-th iteration 0.15900 / 2345.984 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10821 289 1 10 ---- TOTAL ENERGY FOR 10821 -TH ITER= -78.584200763880 edel = -0.118215D-01 : SOLVER = SUBMAT + RMM3 KI= 30.157377056441 HA= 262.538776823218 XC= -23.893880874322 LO= -547.884678428025 NL= 17.410010730483 EW= 183.088193928326 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 464, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10822 289 1 11 ---- TOTAL ENERGY FOR 10822 -TH ITER= -78.590603436155 edel = -0.640267D-02 : SOLVER = SUBMAT + RMM3 KI= 30.150305305442 HA= 262.170956675578 XC= -23.892446020353 LO= -547.515722894994 NL= 17.408109569846 EW= 183.088193928326 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3236, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10823 289 1 12 ---- TOTAL ENERGY FOR 10823 -TH ITER= -78.599025812916 edel = -0.842238D-02 : SOLVER = SUBMAT + RMM3 KI= 30.125320034532 HA= 260.690261916351 XC= -23.883639377106 LO= -546.022077758542 NL= 17.402915443523 EW= 183.088193928326 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4181, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10824 289 1 13 ---- TOTAL ENERGY FOR 10824 -TH ITER= -78.603550492215 edel = -0.452468D-02 : SOLVER = SUBMAT + RMM3 KI= 30.092859326122 HA= 259.350207255314 XC= -23.869134724771 LO= -544.657305705690 NL= 17.391629428484 EW= 183.088193928326 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3689, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10825 289 1 14 ---- TOTAL ENERGY FOR 10825 -TH ITER= -78.603244737368 edel = 0.305755D-03 : SOLVER = SUBMAT + RMM3 KI= 30.064262173290 HA= 258.547803783557 XC= -23.856311471052 LO= -543.826223449043 NL= 17.379030297554 EW= 183.088193928326 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1413, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10826 289 1 15 ---- TOTAL ENERGY FOR 10826 -TH ITER= -78.604893593437 edel = -0.164886D-02 : SOLVER = SUBMAT + RMM3 KI= 30.070570146017 HA= 259.352338117433 XC= -23.860235547746 LO= -544.635601900610 NL= 17.379841663144 EW= 183.088193928326 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 887, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10827 289 1 16 ---- TOTAL ENERGY FOR 10827 -TH ITER= -78.604847923168 edel = 0.456703D-04 : SOLVER = SUBMAT + RMM3 KI= 30.067880437023 HA= 259.471491418266 XC= -23.859360154250 LO= -544.752373244762 NL= 17.379319692228 EW= 183.088193928326 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10828 289 1 17 ---- TOTAL ENERGY FOR 10828 -TH ITER= -78.605008661042 edel = -0.160738D-03 : SOLVER = SUBMAT + RMM3 KI= 30.064481987774 HA= 259.356816876018 XC= -23.858101230098 LO= -544.635042375994 NL= 17.378642152932 EW= 183.088193928326 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10829 289 1 18 ---- TOTAL ENERGY FOR 10829 -TH ITER= -78.605031342635 edel = -0.226816D-04 : SOLVER = SUBMAT + RMM3 KI= 30.057836135772 HA= 259.246627702061 XC= -23.855595093360 LO= -544.516508753602 NL= 17.374414738168 EW= 183.088193928326 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10830 289 1 19 ---- TOTAL ENERGY FOR 10830 -TH ITER= -78.605047699571 edel = -0.163569D-04 : SOLVER = SUBMAT + RMM3 KI= 30.058743722650 HA= 259.295477666643 XC= -23.855984788632 LO= -544.566709232100 NL= 17.375231003542 EW= 183.088193928326 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10831 289 1 20 ---- TOTAL ENERGY FOR 10831 -TH ITER= -78.605057151561 edel = -0.945199D-05 : SOLVER = SUBMAT + RMM3 KI= 30.058336456303 HA= 259.265238586074 XC= -23.855823415604 LO= -544.535782440858 NL= 17.374779734198 EW= 183.088193928326 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10832 289 1 21 ---- TOTAL ENERGY FOR 10832 -TH ITER= -78.605062641932 edel = -0.549037D-05 : SOLVER = SUBMAT + RMM3 KI= 30.057899943672 HA= 259.232981269197 XC= -23.855639578852 LO= -544.503315715293 NL= 17.374817511018 EW= 183.088193928326 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10833 289 1 22 ---- TOTAL ENERGY FOR 10833 -TH ITER= -78.605063617313 edel = -0.975381D-06 : SOLVER = SUBMAT + RMM3 KI= 30.057732362736 HA= 259.215294689268 XC= -23.855541458317 LO= -544.485745371383 NL= 17.375002232056 EW= 183.088193928326 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10834 289 1 23 ---- TOTAL ENERGY FOR 10834 -TH ITER= -78.605064078892 edel = -0.461579D-06 : SOLVER = SUBMAT + RMM3 KI= 30.057720647608 HA= 259.216059121354 XC= -23.855536434579 LO= -544.486491396554 NL= 17.374990054953 EW= 183.088193928326 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10835 289 1 24 ---- TOTAL ENERGY FOR 10835 -TH ITER= -78.605064277194 edel = -0.198301D-06 : SOLVER = SUBMAT + RMM3 KI= 30.057752756352 HA= 259.219643725288 XC= -23.855550493012 LO= -544.490124015106 NL= 17.375019820958 EW= 183.088193928326 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10836 289 1 25 ---- TOTAL ENERGY FOR 10836 -TH ITER= -78.605064405967 edel = -0.128774D-06 : SOLVER = SUBMAT + RMM3 KI= 30.057705914240 HA= 259.219180251180 XC= -23.855531950733 LO= -544.489587594888 NL= 17.374975045908 EW= 183.088193928326 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10837 289 1 26 ---- TOTAL ENERGY FOR 10837 -TH ITER= -78.605064473310 edel = -0.673423D-07 : SOLVER = SUBMAT + RMM3 KI= 30.057771498991 HA= 259.226332963679 XC= -23.855559600812 LO= -544.496783399304 NL= 17.374980135812 EW= 183.088193928326 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10838 289 1 27 ---- TOTAL ENERGY FOR 10838 -TH ITER= -78.605064523416 edel = -0.501064D-07 : SOLVER = SUBMAT + RMM3 KI= 30.057755710975 HA= 259.225491174225 XC= -23.855552014326 LO= -544.495936638244 NL= 17.374983315627 EW= 183.088193928326 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10839 289 1 28 ---- TOTAL ENERGY FOR 10839 -TH ITER= -78.605064542325 edel = -0.189087D-07 : SOLVER = SUBMAT + RMM3 KI= 30.057728557244 HA= 259.223487901806 XC= -23.855540302466 LO= -544.493921542955 NL= 17.374986915722 EW= 183.088193928326 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10840 289 1 29 ---- TOTAL ENERGY FOR 10840 -TH ITER= -78.605064546373 edel = -0.404788D-08 : SOLVER = SUBMAT + RMM3 KI= 30.057742001701 HA= 259.224256395059 XC= -23.855545766966 LO= -544.494700095380 NL= 17.374988990887 EW= 183.088193928326 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10841 289 1 30 ---- TOTAL ENERGY FOR 10841 -TH ITER= -78.605064544182 edel = 0.219086D-08 : SOLVER = SUBMAT + RMM3 KI= 30.057744462272 HA= 259.224625866500 XC= -23.855546419020 LO= -544.495070390130 NL= 17.374988007870 EW= 183.088193928326 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10842 289 1 31 ---- TOTAL ENERGY FOR 10842 -TH ITER= -78.605064553007 edel = -0.882540D-08 : SOLVER = SUBMAT + RMM3 KI= 30.057731155658 HA= 259.223619282019 XC= -23.855541088702 LO= -544.494055165346 NL= 17.374987335038 EW= 183.088193928326 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10843 289 1 32 ---- TOTAL ENERGY FOR 10843 -TH ITER= -78.605064554224 edel = -0.121656D-08 : SOLVER = SUBMAT + RMM3 KI= 30.057723245170 HA= 259.223365470863 XC= -23.855537961574 LO= -544.493793548777 NL= 17.374984311768 EW= 183.088193928326 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1217D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.998860274363D-03 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 10843 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.288975 5.396822 12.047419 -0.000160 0.000000 0.000986 0.000999 !forc 2 11 9.874883 1.798941 32.614445 0.000160 0.000000 -0.000986 0.000999 !forc 3 2 8.404588 5.396822 10.632306 -0.000013 0.000000 0.000893 0.000893 !forc 4 12 5.759270 1.798941 34.029559 0.000013 0.000000 -0.000893 0.000893 !forc 5 3 3.806272 1.798941 9.307785 -0.000000 0.000000 0.000766 0.000766 !forc 6 13 10.357586 5.396822 35.354079 0.000000 0.000000 -0.000766 0.000766 !forc 7 4 10.464141 1.798941 9.131956 0.000028 0.000000 0.000754 0.000754 !forc 8 14 3.699717 5.396822 35.529908 -0.000028 0.000000 -0.000754 0.000754 !forc 9 6 6.982949 1.798941 6.182322 0.000022 0.000000 0.000509 0.000509 !forc 10 16 7.180909 5.396822 38.479543 -0.000022 0.000000 -0.000509 0.000509 STRESS TENSOR KI 0.0043523954 0.0000000000 0.0000093878 0.0000000000 0.0043661395 0.0000000000 0.0000093878 0.0000000000 0.0044204882 STRESS TENSOR G1 -0.0004314173 -0.0000000000 -0.0000046333 -0.0000000000 -0.0004297208 -0.0000000000 -0.0000046333 -0.0000000000 -0.0004415980 STRESS TENSOR G2 0.0003057655 0.0000000000 0.0000030714 0.0000000000 0.0003056942 0.0000000000 0.0000030714 0.0000000000 0.0003118866 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014717208 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014717208 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014717208 STRESS TENSOR XC -0.0015973726 -0.0000000000 -0.0000015619 -0.0000000000 -0.0015957473 -0.0000000000 -0.0000015619 -0.0000000000 -0.0016014322 STRESS TENSOR LO -0.1144673223 -0.0000000000 0.0010290005 -0.0000000000 -0.1164401848 -0.0000000000 0.0010290005 -0.0000000000 0.1099434654 STRESS TENSOR HA 0.0551070084 0.0000000000 -0.0003277993 0.0000000000 0.0559315957 0.0000000000 -0.0003277993 0.0000000000 -0.0543819696 STRESS TENSOR NL 0.0053263878 0.0000000000 -0.0000540274 0.0000000000 0.0053296531 0.0000000000 -0.0000540274 0.0000000000 0.0052956011 STRESS TENSOR EW 0.0512825837 0.0000000000 -0.0006552380 0.0000000000 0.0524113378 0.0000000000 -0.0006552380 0.0000000000 -0.0636775839 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000036804 0.0000000000 -0.0000002384 0.0000000000 0.0000027941 0.0000000000 -0.0000002384 0.0000000000 -0.0000014310 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000036804 0.0000000000 -0.0000002384 0.0000000000 0.0000027941 0.0000000000 -0.0000002384 0.0000000000 -0.0000014310 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.28897475 5.39682248 12.04741878 0.3026563 0.7500000 0.2697617 !ion 2 8.40458838 5.39682248 10.63230574 0.5917186 0.7500000 0.2382162 !ion 3 3.80627172 1.79894083 9.30778501 0.2684488 0.2500000 0.2084318 !ion 4 10.46414058 1.79894083 9.13195645 0.7362893 0.2500000 0.2047002 !ion 5 0.06250165 1.79894083 6.85597806 0.0051110 0.2500000 0.1534440 !ion 6 6.98294903 1.79894083 6.18232161 0.4913512 0.2500000 0.1385786 !ion 7 -0.00033680 5.39682248 4.20749912 0.0004175 0.7500000 0.0941671 !ion 8 7.12768260 5.39682248 3.60628078 0.5012517 0.7500000 0.0809293 !ion 9 3.36764663 5.39682248 1.29406904 0.2367855 0.7500000 0.0290652 !ion 10 10.87358495 5.39682248 1.28224575 0.7642385 0.7500000 0.0290301 !ion 11 9.87488320 1.79894083 32.61444549 0.6973437 0.2500000 0.7302383 !ion 12 5.75926956 1.79894083 34.02955853 0.4082814 0.2500000 0.7617838 !ion 13 10.35758622 5.39682248 35.35407927 0.7315512 0.7500000 0.7915682 !ion 14 3.69971737 5.39682248 35.52990783 0.2637107 0.7500000 0.7952998 !ion 15 -0.12917666 5.39682248 37.82532726 -0.0051110 0.7500000 0.8465560 !ion 16 7.18090891 5.39682248 38.47954266 0.5086488 0.7500000 0.8614214 !ion 17 -0.06633821 1.79894083 40.47380619 -0.0004175 0.2500000 0.9058329 !ion 18 7.03617534 1.79894083 41.05558349 0.4987483 0.2500000 0.9190707 !ion 19 10.79621131 1.79894083 43.36779524 0.7632145 0.2500000 0.9709348 !ion 20 3.29027299 1.79894083 43.37961853 0.2357615 0.2500000 0.9709699 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.06335360 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.012930 0.023539 0.030571 0.077975 0.089347 0.105705 ik = 2 0.036733 0.049464 0.056133 0.105728 0.107084 0.137131 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07700 3 1 2 15 m_ES_Vnonlocal_W 0.03200 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 36 3 4 11 betar_dot_Psi 0.02100 10 4 5 16 evolve_WFs_in_subspace 0.01600 2 5 6 26 m_Force_term_drv_of_flmt 0.01600 1 6 7 10 modified_gram_schmidt 0.01400 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00600 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 28 m_Force_term_Elocal_and_Epc 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.302656 0.750000 0.269762 4.2890 5.3968 12.0474 1 1 1 !** 2 0.591719 0.750000 0.238216 8.4046 5.3968 10.6323 1 1 1 !** 3 0.268449 0.250000 0.208432 3.8063 1.7989 9.3078 1 1 1 !** 4 0.736289 0.250000 0.204700 10.4641 1.7989 9.1320 1 1 1 !** 5 0.005111 0.250000 0.153444 0.0625 1.7989 6.8560 1 1 1 !** 6 0.491351 0.250000 0.138579 6.9829 1.7989 6.1823 1 1 1 !** 7 0.000418 0.750000 0.094167 -0.0003 5.3968 4.2075 1 1 1 !** 8 0.501252 0.750000 0.080929 7.1277 5.3968 3.6063 1 1 1 !** 9 0.236786 0.750000 0.029065 3.3676 5.3968 1.2941 1 1 1 !** 10 0.764238 0.750000 0.029030 10.8736 5.3968 1.2822 1 1 1 !** 11 0.697344 0.250000 0.730238 9.8749 1.7989 32.6144 1 1 1 !** 12 0.408281 0.250000 0.761784 5.7593 1.7989 34.0296 1 1 1 !** 13 0.731551 0.750000 0.791568 10.3576 5.3968 35.3541 1 1 1 !** 14 0.263711 0.750000 0.795300 3.6997 5.3968 35.5299 1 1 1 !** 15 -0.005111 0.750000 0.846556 -0.1292 5.3968 37.8253 1 1 1 !** 16 0.508649 0.750000 0.861421 7.1809 5.3968 38.4795 1 1 1 !** 17 -0.000418 0.250000 0.905833 -0.0663 1.7989 40.4738 1 1 1 !** 18 0.498748 0.250000 0.919071 7.0362 1.7989 41.0556 1 1 1 !** 19 0.763214 0.250000 0.970935 10.7962 1.7989 43.3678 1 1 1 !** 20 0.235762 0.250000 0.970970 3.2903 1.7989 43.3796 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2305329509 -0.0000000000 -0.0194410438 b_vector -0.0000000000 7.1957633034 -0.0000000000 c_vector -0.0666750055 0.0000000000 44.6813053172 -- stress tensor obtained from iteration_unit_cell 289 -- 0.0000036804 0.0000000000 -0.0000002384 0.0000000000 0.0000027941 0.0000000000 -0.0000002384 0.0000000000 -0.0000014310 -- current cps and pos -- 4.2889747477 5.3968224776 12.0474187839 0.3026563462 0.7500000000 0.2697616521 8.4045883846 5.3968224776 10.6323057399 0.5917186291 0.7500000000 0.2382161688 3.8062717231 1.7989408259 9.3077850083 0.2684487592 0.2500000000 0.2084317785 10.4641405756 1.7989408259 9.1319564478 0.7362892870 0.2500000000 0.2047001674 0.0625016508 1.7989408259 6.8559780605 0.0051110193 0.2500000000 0.1534439823 6.9829490323 1.7989408259 6.1823216100 0.4913511523 0.2500000000 0.1385786280 -0.0003368002 5.3968224776 4.2074991234 0.0004175381 0.7500000000 0.0941670618 7.1276826016 5.3968224776 3.6062807825 0.5012516809 0.7500000000 0.0809292748 3.3676466334 5.3968224776 1.2940690362 0.2367855490 0.7500000000 0.0290652295 10.8735849550 5.3968224776 1.2822457470 0.7642384565 0.7500000000 0.0290301130 9.8748831977 1.7989408259 32.6144454895 0.6973436538 0.2500000000 0.7302383479 5.7592695608 1.7989408259 34.0295585335 0.4082813709 0.2500000000 0.7617838312 10.3575862223 5.3968224776 35.3540792651 0.7315512408 0.7500000000 0.7915682215 3.6997173698 5.3968224776 35.5299078256 0.2637107130 0.7500000000 0.7952998326 -0.1291766563 5.3968224776 37.8253272567 -0.0051110193 0.7500000000 0.8465560177 7.1809089131 5.3968224776 38.4795426634 0.5086488477 0.7500000000 0.8614213720 -0.0663382053 1.7989408259 40.4738061939 -0.0004175381 0.2500000000 0.9058329382 7.0361753438 1.7989408259 41.0555834909 0.4987483191 0.2500000000 0.9190707252 10.7962113120 1.7989408259 43.3677952373 0.7632144510 0.2500000000 0.9709347705 3.2902729905 1.7989408259 43.3796185264 0.2357615435 0.2500000000 0.9709698870 -- max. stress : 0.0000036804 -- -- force acting on the unit cell -- a_vector 0.0000523787 -0.0000000000 -0.0000033641 b_vector 0.0000000000 0.0000201055 0.0000000000 c_vector -0.0000108953 0.0000000000 -0.0000639215 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0010160057 -0.0000000000 -0.0000662271 b_vector 0.0000000000 0.0001392705 0.0000000000 c_vector -0.0002102398 0.0000000000 -0.0051606500 max: 0.0051606500 -- new lattice -- a_vector 14.2295169452 -0.0000000000 -0.0195072709 b_vector -0.0000000000 7.1959025740 -0.0000000000 c_vector -0.0668852453 0.0000000000 44.6761446672 -- new cps and pos -- 4.2886105325 5.3969269305 12.0460065944 0.3026563462 0.7500000000 0.2697616521 8.4039371125 5.3969269305 10.6310372018 0.5917186291 0.7500000000 0.2382161688 3.8059551569 1.7989756435 9.3066915862 0.2684487592 0.2500000000 0.2084317785 10.4633494653 1.7989756435 9.1308512996 0.7362892870 0.2500000000 0.2047001674 0.0624641980 1.7989756435 6.8551858513 0.0051110193 0.2500000000 0.1534439823 6.9824206820 1.7989756435 6.1815739134 0.4913511523 0.2500000000 0.1385786280 -0.0003570221 5.3969269305 4.2070131325 0.0004175381 0.7500000000 0.0941670618 7.1271563125 5.3969269305 3.6058299384 0.5012516809 0.7500000000 0.0809292748 3.3673999472 5.3969269305 1.2939033591 0.2367855490 0.7500000000 0.0290652295 10.8728023810 5.3969269305 1.2820453195 0.7642384565 0.7500000000 0.0290301130 9.8740211673 1.7989756435 32.6106308019 0.6973436538 0.2500000000 0.7302383479 5.7586945873 1.7989756435 34.0256001945 0.4082813709 0.2500000000 0.7617838312 10.3566765429 5.3969269305 35.3499458101 0.7315512408 0.7500000000 0.7915682215 3.6992822345 5.3969269305 35.5257860968 0.2637107130 0.7500000000 0.7952998326 -0.1293494433 5.3969269305 37.8209588159 -0.0051110193 0.7500000000 0.8465560177 7.1802110179 5.3969269305 38.4750634829 0.5086488477 0.7500000000 0.8614213720 -0.0665282232 1.7989756435 40.4691315348 -0.0004175381 0.2500000000 0.9058329382 7.0354753874 1.7989756435 41.0508074580 0.4987483191 0.2500000000 0.9190707252 10.7952317526 1.7989756435 43.3627340373 0.7632144510 0.2500000000 0.9709347705 3.2898293188 1.7989756435 43.3745920769 0.2357615435 0.2500000000 0.9709698870 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4416 0.0000 0.0002 14.2295 -0.0000 -0.0669 0.0000 0.8732 0.0000 -0.0000 7.1959 0.0000 0.0007 -0.0000 0.1406 -0.0195 -0.0000 44.6761 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.22953 a2= 7.19590 a3= 44.67619 a.u. a = 90.00000 b = 90.16433 g = 90.00000 deg. axis angle 19.58220 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4416 0.0000 0.0002 14.2295 -0.0000 -0.0669 0.0000 0.8732 0.0000 -0.0000 7.1959 0.0000 0.0007 -0.0000 0.1406 -0.0195 -0.0000 44.6761 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.288610533 5.396926930 12.046006594 0.000000000 2 8.403937113 5.396926930 10.631037202 0.000000000 3 3.805955157 1.798975643 9.306691586 0.000000000 4 10.463349465 1.798975643 9.130851300 0.000000000 5 0.062464198 1.798975643 6.855185851 0.000000000 6 6.982420682 1.798975643 6.181573913 0.000000000 7 -0.000357022 5.396926930 4.207013132 0.000000000 8 7.127156312 5.396926930 3.605829938 0.000000000 9 3.367399947 5.396926930 1.293903359 0.000000000 10 10.872802381 5.396926930 1.282045319 0.000000000 11 9.874021167 1.798975643 32.610630802 0.000000000 12 5.758694587 1.798975643 34.025600195 0.000000000 13 10.356676543 5.396926930 35.349945810 0.000000000 14 3.699282235 5.396926930 35.525786097 0.000000000 15 -0.129349443 5.396926930 37.820958816 0.000000000 16 7.180211018 5.396926930 38.475063483 0.000000000 17 -0.066528223 1.798975643 40.469131535 0.000000000 18 7.035475387 1.798975643 41.050807458 0.000000000 19 10.795231753 1.798975643 43.362734037 0.000000000 20 3.289829319 1.798975643 43.374592077 0.000000000 === Symmetrized internal coordinates === 1 0.302656346 0.750000000 0.269761652 2 0.591718629 0.750000000 0.238216169 3 0.268448759 0.250000000 0.208431778 4 0.736289287 0.250000000 0.204700167 5 0.005111019 0.250000000 0.153443982 6 0.491351152 0.250000000 0.138578628 7 0.000417538 0.750000000 0.094167062 8 0.501251681 0.750000000 0.080929275 9 0.236785549 0.750000000 0.029065230 10 0.764238457 0.750000000 0.029030113 11 0.697343654 0.250000000 0.730238348 12 0.408281371 0.250000000 0.761783831 13 0.731551241 0.750000000 0.791568222 14 0.263710713 0.750000000 0.795299833 15 -0.005111019 0.750000000 0.846556018 16 0.508648848 0.750000000 0.861421372 17 -0.000417538 0.250000000 0.905832938 18 0.498748319 0.250000000 0.919070725 19 0.763214451 0.250000000 0.970934770 20 0.235761543 0.250000000 0.970969887 === Lattice parameters === a ,b ,c = 14.22953032 7.19590257 44.67619473 Bohr alpha,beta,gamma = 90.00000000 90.16432504 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 3.5980 0.0000 1.0000 0.0000 0.5000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 3.5980 -0.0000 -1.0000 -0.0000 0.5000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 57 KNXP,KNYP,KNZP = 19 10 57 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 57 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 4965 39533 39533 !pwBS kgp_reduced = 39533 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 39533 !kgp = 39533 !kgp_reduced = 39533 !|| ista_kngp, iend_kngp = 1, 1977, mp_kngp = 1977, kngp = 39533 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 768 n_rGpv = 19 10 57 mmdim = 38 20 114 !pwBS: g_list size = 38 20 114 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 154128384 252187648 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 153944256 252773632 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1103 -0.3274 0.0702 -0.2500 -0.3750 0.5000 0.5000 2 -0.1103 -0.1091 0.0702 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 4969 4969 6163 !# JJT(=sum(iba)) = 9890 MEAN GRV = 3.99998620 !# pwbs kg_gamma = 0 ! iba( 1) = 4921, nbase( 4921, 1) = 6163 ! iba( 2) = 4969, nbase( 4969, 2) = 5579 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 1977, mp_kgpm = 1977, kgpm = 39533 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4921 <> !|| ik = 2 iba( 2) = 4969 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002087178291 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2087178291D-02 alf = 2.166667 aamin = 13.000000 ! kg = 39533 newldg = 13161 Ewald sum = 0.183066624274D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.83500 1 1 2 8 m_XC_cal_potential 0.08900 4 2 3 13 m_ES_WF_in_Rspace(1) 0.03300 42 3 4 15 m_ES_Vnonlocal_W 0.03200 8 4 5 11 betar_dot_Psi 0.02500 12 5 6 10 modified_gram_schmidt 0.01700 4 6 7 2 m_PP_vanderbilt_type 0.01700 2 7 8 16 evolve_WFs_in_subspace 0.01600 2 8 9 26 m_Force_term_drv_of_flmt 0.01600 1 9 10 4 m_PP_local_part 0.01300 1 10 11 12 energy_eigen_values 0.01100 4 11 12 22 m_CD_softpart 0.00700 1 12 13 25 m_CD_mix_pulay 0.00100 1 13 14 1 m_IS_symm_check_of_pos 0.00100 1 14 15 28 m_Force_term_Elocal_and_Epc 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 10844 290 1 1 ---- TOTAL ENERGY FOR 10844 -TH ITER= -50.025518984746 edel = 0.285795D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.137174162192 HA= 202.163310361267 XC= -22.032666878442 LO= -481.938900554096 NL= 17.578939649993 EW= 183.066624274340 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 707, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines (10844) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.57 6 1 2 17 decide_correction_vector 0.05700 22.18 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04100 15.95 54 3 4 20 prepare_Hloc_phi 0.04000 15.56 6 4 5 15 m_ES_Vnonlocal_W 0.03500 13.62 8 5 6 11 betar_dot_Psi 0.02700 10.51 10 6 7 8 m_XC_cal_potential 0.02300 8.95 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.84 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.28 6 9 10 22 m_CD_softpart 0.00800 3.11 1 10 Total cputime of ( 10844 )-th iteration 0.25700 / 2350.958 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10845 290 1 2 ---- TOTAL ENERGY FOR 10845 -TH ITER= -76.210217342803 edel = -0.261847D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.633608119768 HA= 277.134039269593 XC= -24.262369958027 LO= -565.553313808290 NL= 20.771731188834 EW= 183.066624274340 PC= 0.000000000000 EN= -0.000536429021 PHYSICALLY CORRECT ENERGY = -76.209949128292 ### Warning(4202): Number of <> = 38, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10846 290 1 3 ---- TOTAL ENERGY FOR 10846 -TH ITER= -77.773466947252 edel = -0.156325D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.649773443494 HA= 275.861234820789 XC= -24.383271671988 LO= -563.626410691886 NL= 19.658582877998 EW= 183.066624274340 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10847 290 1 4 ---- TOTAL ENERGY FOR 10847 -TH ITER= -78.179149282910 edel = -0.405682D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.223823251851 HA= 273.161057785145 XC= -24.278956444834 LO= -560.261062184814 NL= 18.909364035401 EW= 183.066624274340 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10848 290 1 5 ---- TOTAL ENERGY FOR 10848 -TH ITER= -78.437245746600 edel = -0.258096D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.332981442669 HA= 268.977785575597 XC= -23.961239663711 LO= -554.479533714993 NL= 17.626136339497 EW= 183.066624274340 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10849 290 1 6 ---- TOTAL ENERGY FOR 10849 -TH ITER= -78.471526586709 edel = -0.342808D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.348283173458 HA= 268.219617021184 XC= -23.965294420492 LO= -553.747688825739 NL= 17.606932190539 EW= 183.066624274340 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10850 290 1 7 ---- TOTAL ENERGY FOR 10850 -TH ITER= -78.523568225042 edel = -0.520416D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.310301156113 HA= 266.312607982347 XC= -23.953385516678 LO= -551.746648534739 NL= 17.486932413575 EW= 183.066624274340 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10851 290 1 8 ---- TOTAL ENERGY FOR 10851 -TH ITER= -78.537156690031 edel = -0.135885D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.277154942542 HA= 265.718998315666 XC= -23.941066969085 LO= -551.112294487024 NL= 17.453427233529 EW= 183.066624274340 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 38, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10852 290 1 9 ---- TOTAL ENERGY FOR 10852 -TH ITER= -78.573734139051 edel = -0.365774D-01 : SOLVER = SUBMAT + RMM3 KI= 30.186662501869 HA= 263.498086843793 XC= -23.904791783061 LO= -548.838172524746 NL= 17.417856548755 EW= 183.066624274340 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1025, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines (10852) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03200 20.13 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02700 16.98 36 2 3 8 m_XC_cal_potential 0.02400 15.09 2 3 4 11 betar_dot_Psi 0.02200 13.84 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.43 2 5 6 10 modified_gram_schmidt 0.01300 8.18 2 6 7 22 m_CD_softpart 0.00700 4.40 1 7 8 12 energy_eigen_values 0.00600 3.77 2 8 9 25 m_CD_mix_pulay 0.00100 0.63 1 9 Total cputime of ( 10852 )-th iteration 0.15900 / 2352.918 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10853 290 1 10 ---- TOTAL ENERGY FOR 10853 -TH ITER= -78.586080488100 edel = -0.123463D-01 : SOLVER = SUBMAT + RMM3 KI= 30.156355352794 HA= 262.354637866800 XC= -23.893769242463 LO= -547.679769592008 NL= 17.409840852438 EW= 183.066624274340 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 559, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10854 290 1 11 ---- TOTAL ENERGY FOR 10854 -TH ITER= -78.591836002628 edel = -0.575551D-02 : SOLVER = SUBMAT + RMM3 KI= 30.149580846691 HA= 262.024503402588 XC= -23.892258576556 LO= -547.347899673406 NL= 17.407613723715 EW= 183.066624274340 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3456, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10855 290 1 12 ---- TOTAL ENERGY FOR 10855 -TH ITER= -78.599068677655 edel = -0.723268D-02 : SOLVER = SUBMAT + RMM3 KI= 30.126525649195 HA= 260.613379107159 XC= -23.883902055562 LO= -545.924226720806 NL= 17.402531068020 EW= 183.066624274340 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4150, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10856 290 1 13 ---- TOTAL ENERGY FOR 10856 -TH ITER= -78.603722069315 edel = -0.465339D-02 : SOLVER = SUBMAT + RMM3 KI= 30.093363508064 HA= 259.273250087172 XC= -23.869063214045 LO= -544.559920226952 NL= 17.392023502107 EW= 183.066624274340 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3676, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10857 290 1 14 ---- TOTAL ENERGY FOR 10857 -TH ITER= -78.603068644937 edel = 0.653424D-03 : SOLVER = SUBMAT + RMM3 KI= 30.064449635490 HA= 258.482113734698 XC= -23.856312746398 LO= -543.739115548543 NL= 17.379172005476 EW= 183.066624274340 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1374, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10858 290 1 15 ---- TOTAL ENERGY FOR 10858 -TH ITER= -78.604822782469 edel = -0.175414D-02 : SOLVER = SUBMAT + RMM3 KI= 30.073924493337 HA= 259.368904551965 XC= -23.861711180171 LO= -544.632816353479 NL= 17.380251431539 EW= 183.066624274340 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 784, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10859 290 1 16 ---- TOTAL ENERGY FOR 10859 -TH ITER= -78.604705688478 edel = 0.117094D-03 : SOLVER = SUBMAT + RMM3 KI= 30.071659352753 HA= 259.516850255929 XC= -23.860946603803 LO= -544.778877229558 NL= 17.379984261860 EW= 183.066624274340 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10860 290 1 17 ---- TOTAL ENERGY FOR 10860 -TH ITER= -78.604951286803 edel = -0.245598D-03 : SOLVER = SUBMAT + RMM3 KI= 30.067719922756 HA= 259.404227329493 XC= -23.859485217880 LO= -544.662959066518 NL= 17.378921471007 EW= 183.066624274340 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10861 290 1 18 ---- TOTAL ENERGY FOR 10861 -TH ITER= -78.605029515762 edel = -0.782290D-04 : SOLVER = SUBMAT + RMM3 KI= 30.059669246444 HA= 259.234771066858 XC= -23.856364908174 LO= -544.484313894473 NL= 17.374584699244 EW= 183.066624274340 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10862 290 1 19 ---- TOTAL ENERGY FOR 10862 -TH ITER= -78.605046424611 edel = -0.169088D-04 : SOLVER = SUBMAT + RMM3 KI= 30.060497479135 HA= 259.269712367290 XC= -23.856703850628 LO= -544.520681673018 NL= 17.375504978271 EW= 183.066624274340 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10863 290 1 20 ---- TOTAL ENERGY FOR 10863 -TH ITER= -78.605059069851 edel = -0.126452D-04 : SOLVER = SUBMAT + RMM3 KI= 30.060095194754 HA= 259.237194527675 XC= -23.856529510563 LO= -544.487516532723 NL= 17.375072976667 EW= 183.066624274340 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10864 290 1 21 ---- TOTAL ENERGY FOR 10864 -TH ITER= -78.605062793688 edel = -0.372384D-05 : SOLVER = SUBMAT + RMM3 KI= 30.059801100838 HA= 259.210353980073 XC= -23.856407460522 LO= -544.460595112955 NL= 17.375160424538 EW= 183.066624274340 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10865 290 1 22 ---- TOTAL ENERGY FOR 10865 -TH ITER= -78.605063432244 edel = -0.638556D-06 : SOLVER = SUBMAT + RMM3 KI= 30.059790936693 HA= 259.197019411266 XC= -23.856377288444 LO= -544.447503723739 NL= 17.375382957640 EW= 183.066624274340 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10866 290 1 23 ---- TOTAL ENERGY FOR 10866 -TH ITER= -78.605063737029 edel = -0.304785D-06 : SOLVER = SUBMAT + RMM3 KI= 30.059810355771 HA= 259.197095172355 XC= -23.856381800369 LO= -544.447640135342 NL= 17.375428396216 EW= 183.066624274340 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10867 290 1 24 ---- TOTAL ENERGY FOR 10867 -TH ITER= -78.605063859805 edel = -0.122776D-06 : SOLVER = SUBMAT + RMM3 KI= 30.059790166189 HA= 259.199609706360 XC= -23.856373312791 LO= -544.450153469541 NL= 17.375438775638 EW= 183.066624274340 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10868 290 1 25 ---- TOTAL ENERGY FOR 10868 -TH ITER= -78.605064055874 edel = -0.196069D-06 : SOLVER = SUBMAT + RMM3 KI= 30.059797124997 HA= 259.200564535058 XC= -23.856376907929 LO= -544.451080335161 NL= 17.375407252820 EW= 183.066624274340 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10869 290 1 26 ---- TOTAL ENERGY FOR 10869 -TH ITER= -78.605064097472 edel = -0.415981D-07 : SOLVER = SUBMAT + RMM3 KI= 30.059825388151 HA= 259.207231667851 XC= -23.856389508120 LO= -544.457735275095 NL= 17.375379355402 EW= 183.066624274340 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10870 290 1 27 ---- TOTAL ENERGY FOR 10870 -TH ITER= -78.605064171111 edel = -0.736388D-07 : SOLVER = SUBMAT + RMM3 KI= 30.059777658217 HA= 259.205494865427 XC= -23.856369856278 LO= -544.455962477027 NL= 17.375371364211 EW= 183.066624274340 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10871 290 1 28 ---- TOTAL ENERGY FOR 10871 -TH ITER= -78.605064158468 edel = 0.126426D-07 : SOLVER = SUBMAT + RMM3 KI= 30.059729689018 HA= 259.202186555047 XC= -23.856350039013 LO= -544.452638933194 NL= 17.375384295334 EW= 183.066624274340 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10872 290 1 29 ---- TOTAL ENERGY FOR 10872 -TH ITER= -78.605064197328 edel = -0.388596D-07 : SOLVER = SUBMAT + RMM3 KI= 30.059754975618 HA= 259.204272078882 XC= -23.856360398832 LO= -544.454739541613 NL= 17.375384414277 EW= 183.066624274340 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10873 290 1 30 ---- TOTAL ENERGY FOR 10873 -TH ITER= -78.605064199093 edel = -0.176479D-08 : SOLVER = SUBMAT + RMM3 KI= 30.059777694836 HA= 259.205368469988 XC= -23.856369614013 LO= -544.455857745832 NL= 17.375392721590 EW= 183.066624274340 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1765D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 10873 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.288611 5.396927 12.046007 -0.000180 0.000000 0.001024 0.001039 !forc 2 11 9.874021 1.798976 32.610631 0.000180 0.000000 -0.001024 0.001039 !forc 3 2 8.403937 5.396927 10.631037 0.000011 0.000000 0.000914 0.000914 !forc 4 12 5.758695 1.798976 34.025600 -0.000011 0.000000 -0.000914 0.000914 !forc 5 3 3.805955 1.798976 9.306692 -0.000012 0.000000 0.000797 0.000797 !forc 6 13 10.356677 5.396927 35.349946 0.000012 0.000000 -0.000797 0.000797 !forc 7 4 10.463349 1.798976 9.130851 0.000043 0.000000 0.000781 0.000782 !forc 8 14 3.699282 5.396927 35.525786 -0.000043 0.000000 -0.000781 0.000782 !forc 9 6 6.982421 1.798976 6.181574 0.000032 0.000000 0.000481 0.000482 !forc 10 16 7.180211 5.396927 38.475063 -0.000032 0.000000 -0.000481 0.000482 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 39533 newldg = 13161 Ewald sum = 0.182864311596D+03 << CPU Time Consumption -- TOP 10 Subroutines (10873) >> no id subroutine name time(sec) r(%) count no(2) 1 8 m_XC_cal_potential 0.03600 17.48 3 1 2 13 m_ES_WF_in_Rspace(1) 0.03500 16.99 42 2 3 15 m_ES_Vnonlocal_W 0.03200 15.53 8 3 4 11 betar_dot_Psi 0.02800 13.59 12 4 5 10 modified_gram_schmidt 0.01600 7.77 4 5 6 26 m_Force_term_drv_of_flmt 0.01600 7.77 1 6 7 16 evolve_WFs_in_subspace 0.01400 6.80 2 7 8 12 energy_eigen_values 0.01100 5.34 4 8 9 22 m_CD_softpart 0.00700 3.40 1 9 10 25 m_CD_mix_pulay 0.00100 0.49 1 10 Total cputime of ( 10873 )-th iteration 0.20600 / 2356.309 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10874 290 2 1 ---- TOTAL ENERGY FOR 10874 -TH ITER= -78.605090290162 edel = -0.260911D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.055932655408 HA= 259.003135544118 XC= -23.854788085402 LO= -544.047816202474 NL= 17.374134202119 EW= 182.864311596068 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines (10874) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06400 24.81 6 1 2 17 decide_correction_vector 0.05400 20.93 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04700 18.22 54 3 4 20 prepare_Hloc_phi 0.04000 15.50 6 4 5 15 m_ES_Vnonlocal_W 0.03300 12.79 8 5 6 8 m_XC_cal_potential 0.02300 8.91 2 6 7 11 betar_dot_Psi 0.02000 7.75 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.81 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.65 6 9 10 22 m_CD_softpart 0.00800 3.10 1 10 Total cputime of ( 10874 )-th iteration 0.25800 / 2356.566 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10875 290 2 2 ---- TOTAL ENERGY FOR 10875 -TH ITER= -78.605090368312 edel = -0.781506D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.055837137598 HA= 258.994461490743 XC= -23.854756874341 LO= -544.039232040121 NL= 17.374288321740 EW= 182.864311596068 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10876 290 2 3 ---- TOTAL ENERGY FOR 10876 -TH ITER= -78.605090468711 edel = -0.100399D-06 : SOLVER = SUBMAT + RMM3 KI= 30.055907470548 HA= 258.996537896200 XC= -23.854785603959 LO= -544.041404815723 NL= 17.374342988154 EW= 182.864311596068 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines (10876) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 20.89 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02600 16.46 36 2 3 11 betar_dot_Psi 0.02400 15.19 10 3 4 8 m_XC_cal_potential 0.02400 15.19 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.49 2 5 6 10 modified_gram_schmidt 0.01300 8.23 2 6 7 22 m_CD_softpart 0.00700 4.43 1 7 8 12 energy_eigen_values 0.00400 2.53 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 10876 )-th iteration 0.15800 / 2356.981 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10877 290 2 4 ---- TOTAL ENERGY FOR 10877 -TH ITER= -78.605090543376 edel = -0.746651D-07 : SOLVER = SUBMAT + RMM3 KI= 30.055967889521 HA= 258.999216906105 XC= -23.854806803009 LO= -544.044150981841 NL= 17.374370849778 EW= 182.864311596068 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10878 290 2 5 ---- TOTAL ENERGY FOR 10878 -TH ITER= -78.605090594805 edel = -0.514284D-07 : SOLVER = SUBMAT + RMM3 KI= 30.056061154268 HA= 259.004040019157 XC= -23.854841006975 LO= -544.049098007500 NL= 17.374435650177 EW= 182.864311596068 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10879 290 2 6 ---- TOTAL ENERGY FOR 10879 -TH ITER= -78.605090597091 edel = -0.228601D-08 : SOLVER = SUBMAT + RMM3 KI= 30.056059955218 HA= 259.004008570348 XC= -23.854839702631 LO= -544.049067157713 NL= 17.374436141619 EW= 182.864311596068 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10880 290 2 7 ---- TOTAL ENERGY FOR 10880 -TH ITER= -78.605090597424 edel = -0.333415D-09 : SOLVER = SUBMAT + RMM3 KI= 30.056064851698 HA= 259.004175935826 XC= -23.854841082096 LO= -544.049245315399 NL= 17.374443416479 EW= 182.864311596068 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.3334D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.957463286692D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 10880 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.287981 5.396927 12.049589 -0.000129 0.000000 0.000949 0.000957 !forc 2 11 9.874651 1.798976 32.607048 0.000129 0.000000 -0.000949 0.000957 !forc 3 2 8.403974 5.396927 10.634237 -0.000039 0.000000 0.000879 0.000880 !forc 4 12 5.758657 1.798976 34.022400 0.000039 0.000000 -0.000879 0.000880 !forc 5 3 3.805913 1.798976 9.309482 0.000015 0.000000 0.000736 0.000737 !forc 6 13 10.356719 5.396927 35.347155 -0.000015 0.000000 -0.000736 0.000737 !forc 7 4 10.463500 1.798976 9.133585 0.000012 0.000000 0.000723 0.000724 !forc 8 14 3.699132 5.396927 35.523052 -0.000012 0.000000 -0.000723 0.000724 !forc 9 6 6.982531 1.798976 6.183258 0.000015 0.000000 0.000550 0.000550 !forc 10 16 7.180101 5.396927 38.473379 -0.000015 0.000000 -0.000550 0.000550 STRESS TENSOR KI 0.0043531623 -0.0000000000 0.0000093893 -0.0000000000 0.0043666100 0.0000000000 0.0000093893 0.0000000000 0.0044207275 STRESS TENSOR G1 -0.0004315039 0.0000000000 -0.0000046370 0.0000000000 -0.0004298054 -0.0000000000 -0.0000046370 -0.0000000000 -0.0004416645 STRESS TENSOR G2 0.0003058253 -0.0000000000 0.0000030739 -0.0000000000 0.0003057526 0.0000000000 0.0000030739 0.0000000000 0.0003119322 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014719164 0.0000000000 -0.0000000000 0.0000000000 -0.0014719164 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014719164 STRESS TENSOR XC -0.0015975949 0.0000000000 -0.0000015631 0.0000000000 -0.0015959692 -0.0000000000 -0.0000015631 -0.0000000000 -0.0016016486 STRESS TENSOR LO -0.1143893093 0.0000000000 0.0010300868 0.0000000000 -0.1163618219 -0.0000000000 0.0010300868 -0.0000000000 0.1098639946 STRESS TENSOR HA 0.0550687106 -0.0000000000 -0.0003282649 -0.0000000000 0.0558928968 0.0000000000 -0.0003282649 0.0000000000 -0.0543433307 STRESS TENSOR NL 0.0053270086 -0.0000000000 -0.0000540302 -0.0000000000 0.0053303820 0.0000000000 -0.0000540302 0.0000000000 0.0052964667 STRESS TENSOR EW 0.0512416352 -0.0000000000 -0.0006558283 -0.0000000000 0.0523705147 0.0000000000 -0.0006558283 0.0000000000 -0.0636380469 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000036125 -0.0000000000 -0.0000002105 -0.0000000000 0.0000026126 0.0000000000 -0.0000002105 0.0000000000 -0.0000018376 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000036125 -0.0000000000 -0.0000002105 -0.0000000000 0.0000026126 0.0000000000 -0.0000002105 0.0000000000 -0.0000018376 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.28798116 5.39692693 12.04958893 0.3026125 0.7500000 0.2698418 !ion 2 8.40397431 5.39692693 10.63423714 0.5917216 0.7500000 0.2382878 !ion 3 3.80591268 1.79897564 9.30948195 0.2684461 0.2500000 0.2084942 !ion 4 10.46349995 1.79897564 9.13358497 0.7363002 0.2500000 0.2047614 !ion 5 0.06250877 1.79897564 6.85685658 0.0051143 0.2500000 0.1534814 !ion 6 6.98253099 1.79897564 6.18325829 0.4913591 0.2500000 0.1386163 !ion 7 -0.00033293 5.39692693 4.20823652 0.0004194 0.7500000 0.0941944 !ion 8 7.12717517 5.39692693 3.60704958 0.5012531 0.7500000 0.0809566 !ion 9 3.36732510 5.39692693 1.29406129 0.2367803 0.7500000 0.0290688 !ion 10 10.87284102 5.39692693 1.28231271 0.7642412 0.7500000 0.0290361 !ion 11 9.87465054 1.79897564 32.60704847 0.6973875 0.2500000 0.7301582 !ion 12 5.75865739 1.79897564 34.02240026 0.4082784 0.2500000 0.7617122 !ion 13 10.35671902 5.39692693 35.34715545 0.7315539 0.7500000 0.7915058 !ion 14 3.69913175 5.39692693 35.52305243 0.2636998 0.7500000 0.7952386 !ion 15 -0.12939401 5.39692693 37.81928809 -0.0051143 0.7500000 0.8465186 !ion 16 7.18010071 5.39692693 38.47337910 0.5086409 0.7500000 0.8613837 !ion 17 -0.06655231 1.79897564 40.46790815 -0.0004194 0.2500000 0.9058056 !ion 18 7.03545653 1.79897564 41.04958781 0.4987469 0.2500000 0.9190434 !ion 19 10.79530660 1.79897564 43.36257611 0.7632197 0.2500000 0.9709312 !ion 20 3.28979068 1.79897564 43.37432468 0.2357588 0.2500000 0.9709639 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.06360581 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.012995 0.023569 0.030597 0.078015 0.089380 0.105734 ik = 2 0.036778 0.049485 0.056159 0.105759 0.107122 0.137118 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.03100 8 2 3 11 betar_dot_Psi 0.02500 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02400 36 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01500 2 6 7 10 modified_gram_schmidt 0.01300 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00400 2 9 10 23 m_CD_hardpart 0.00100 1 10 11 30 m_CD_wd_chgq 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.302612 0.750000 0.269842 4.2880 5.3969 12.0496 1 1 1 !** 2 0.591722 0.750000 0.238288 8.4040 5.3969 10.6342 1 1 1 !** 3 0.268446 0.250000 0.208494 3.8059 1.7990 9.3095 1 1 1 !** 4 0.736300 0.250000 0.204761 10.4635 1.7990 9.1336 1 1 1 !** 5 0.005114 0.250000 0.153481 0.0625 1.7990 6.8569 1 1 1 !** 6 0.491359 0.250000 0.138616 6.9825 1.7990 6.1833 1 1 1 !** 7 0.000419 0.750000 0.094194 -0.0003 5.3969 4.2082 1 1 1 !** 8 0.501253 0.750000 0.080957 7.1272 5.3969 3.6070 1 1 1 !** 9 0.236780 0.750000 0.029069 3.3673 5.3969 1.2941 1 1 1 !** 10 0.764241 0.750000 0.029036 10.8728 5.3969 1.2823 1 1 1 !** 11 0.697388 0.250000 0.730158 9.8747 1.7990 32.6070 1 1 1 !** 12 0.408278 0.250000 0.761712 5.7587 1.7990 34.0224 1 1 1 !** 13 0.731554 0.750000 0.791506 10.3567 5.3969 35.3472 1 1 1 !** 14 0.263700 0.750000 0.795239 3.6991 5.3969 35.5231 1 1 1 !** 15 -0.005114 0.750000 0.846519 -0.1294 5.3969 37.8193 1 1 1 !** 16 0.508641 0.750000 0.861384 7.1801 5.3969 38.4734 1 1 1 !** 17 -0.000419 0.250000 0.905806 -0.0666 1.7990 40.4679 1 1 1 !** 18 0.498747 0.250000 0.919043 7.0355 1.7990 41.0496 1 1 1 !** 19 0.763220 0.250000 0.970931 10.7953 1.7990 43.3626 1 1 1 !** 20 0.235759 0.250000 0.970964 3.2898 1.7990 43.3743 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2295169452 -0.0000000000 -0.0195072709 b_vector -0.0000000000 7.1959025740 -0.0000000000 c_vector -0.0668852453 0.0000000000 44.6761446672 -- stress tensor obtained from iteration_unit_cell 290 -- 0.0000036125 -0.0000000000 -0.0000002105 -0.0000000000 0.0000026126 0.0000000000 -0.0000002105 0.0000000000 -0.0000018376 -- current cps and pos -- 4.2879811591 5.3969269305 12.0495889272 0.3026124929 0.7500000000 0.2698418174 8.4039743109 5.3969269305 10.6342371358 0.5917215799 0.7500000000 0.2382877952 3.8059126818 1.7989756435 9.3094819504 0.2684460677 0.2500000000 0.2084942349 10.4634999542 1.7989756435 9.1335849663 0.7363001505 0.2500000000 0.2047613607 0.0625087668 1.7989756435 6.8568565786 0.0051143273 0.2500000000 0.1534813802 6.9825309911 1.7989756435 6.1832582914 0.4913590817 0.2500000000 0.1386163334 -0.0003329347 5.3969269305 4.2082365220 0.0004193596 0.7500000000 0.0941944461 7.1271751660 5.3969269305 3.6070495826 0.5012531342 0.7500000000 0.0809565752 3.3673251025 5.3969269305 1.2940612890 0.2367803058 0.7500000000 0.0290687622 10.8728410157 5.3969269305 1.2823127149 0.7642411998 0.7500000000 0.0290360993 9.8746505408 1.7989756435 32.6070484691 0.6973875071 0.2500000000 0.7301581826 5.7586573889 1.7989756435 34.0224002606 0.4082784201 0.2500000000 0.7617122048 10.3567190180 5.3969269305 35.3471554459 0.7315539323 0.7500000000 0.7915057651 3.6991317456 5.3969269305 35.5230524300 0.2636998495 0.7500000000 0.7952386393 -0.1293940121 5.3969269305 37.8192880886 -0.0051143273 0.7500000000 0.8465186198 7.1801007088 5.3969269305 38.4733791049 0.5086409183 0.7500000000 0.8613836666 -0.0665523106 1.7989756435 40.4679081453 -0.0004193596 0.2500000000 0.9058055539 7.0354565339 1.7989756435 41.0495878137 0.4987468658 0.2500000000 0.9190434248 10.7953065973 1.7989756435 43.3625761073 0.7632196942 0.2500000000 0.9709312378 3.2897906841 1.7989756435 43.3743246814 0.2357588002 0.2500000000 0.9709639007 -- max. stress : 0.0000036125 -- -- force acting on the unit cell -- a_vector 0.0000514081 -0.0000000000 -0.0000029588 b_vector 0.0000000000 0.0000187997 0.0000000000 c_vector -0.0000096439 0.0000000000 -0.0000820826 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0013800300 -0.0000000000 -0.0000871384 b_vector 0.0000000000 0.0001782749 0.0000000000 c_vector -0.0002765834 0.0000000000 -0.0069085368 max: 0.0069085368 -- new lattice -- a_vector 14.2281369152 -0.0000000000 -0.0195944093 b_vector -0.0000000000 7.1960808489 -0.0000000000 c_vector -0.0671618287 0.0000000000 44.6692361304 -- new cps and pos -- 4.2874889110 5.3970606367 12.0476983459 0.3026124929 0.7500000000 0.2698418174 8.4030918110 5.3970606367 10.6325393541 0.5917215799 0.7500000000 0.2382877952 3.8054845522 1.7990202122 9.3080181683 0.2684460677 0.2500000000 0.2084942349 10.4624272043 1.7990202122 9.1321062050 0.7363001505 0.2500000000 0.2047613607 0.0624592585 1.7990202122 6.8557958012 0.0051143273 0.2500000000 0.1534813802 6.9818145618 1.7990202122 6.1822578391 0.4913590817 0.2500000000 0.1386163334 -0.0003595660 5.3970606367 4.2075857396 0.0004193596 0.7500000000 0.0941944461 7.1264610304 5.3970606367 3.6064466128 0.5012531342 0.7500000000 0.0809565752 3.3669902987 5.3970606367 1.2938398338 0.2367803058 0.7500000000 0.0290687622 10.8717783090 5.3970606367 1.2820455232 0.7642411998 0.7500000000 0.0290360993 9.8734861754 1.7990202122 32.6019433752 0.6973875071 0.2500000000 0.7301581826 5.7578832755 1.7990202122 34.0171023670 0.4082784201 0.2500000000 0.7617122048 10.3554905343 5.3970606367 35.3416235528 0.7315539323 0.7500000000 0.7915057651 3.6985478821 5.3970606367 35.5175355162 0.2636998495 0.7500000000 0.7952386393 -0.1296210872 5.3970606367 37.8134403292 -0.0051143273 0.7500000000 0.8465186198 7.1791605246 5.3970606367 38.4673838820 0.5086409183 0.7500000000 0.8613836666 -0.0668022627 1.7990202122 40.4616503908 -0.0004193596 0.2500000000 0.9058055539 7.0345140561 1.7990202122 41.0431951083 0.4987468658 0.2500000000 0.9190434248 10.7939847878 1.7990202122 43.3558018874 0.7632196942 0.2500000000 0.9709312378 3.2891967774 1.7990202122 43.3675961979 0.2357588002 0.2500000000 0.9709639007 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4416 0.0000 0.0002 14.2281 -0.0000 -0.0672 0.0000 0.8731 0.0000 -0.0000 7.1961 0.0000 0.0007 -0.0000 0.1407 -0.0196 -0.0000 44.6692 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.22815 a2= 7.19608 a3= 44.66929 a.u. a = 90.00000 b = 90.16505 g = 90.00000 deg. axis angle 19.58344 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4416 0.0000 0.0002 14.2281 -0.0000 -0.0672 0.0000 0.8731 0.0000 -0.0000 7.1961 0.0000 0.0007 -0.0000 0.1407 -0.0196 -0.0000 44.6692 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.287488911 5.397060637 12.047698346 0.000000000 2 8.403091811 5.397060637 10.632539354 0.000000000 3 3.805484552 1.799020212 9.308018168 0.000000000 4 10.462427204 1.799020212 9.132106205 0.000000000 5 0.062459258 1.799020212 6.855795801 0.000000000 6 6.981814562 1.799020212 6.182257839 0.000000000 7 -0.000359566 5.397060637 4.207585740 0.000000000 8 7.126461030 5.397060637 3.606446613 0.000000000 9 3.366990299 5.397060637 1.293839834 0.000000000 10 10.871778309 5.397060637 1.282045523 0.000000000 11 9.873486175 1.799020212 32.601943375 0.000000000 12 5.757883276 1.799020212 34.017102367 0.000000000 13 10.355490534 5.397060637 35.341623553 0.000000000 14 3.698547882 5.397060637 35.517535516 0.000000000 15 -0.129621087 5.397060637 37.813440329 0.000000000 16 7.179160525 5.397060637 38.467383882 0.000000000 17 -0.066802263 1.799020212 40.461650391 0.000000000 18 7.034514056 1.799020212 41.043195108 0.000000000 19 10.793984788 1.799020212 43.355801887 0.000000000 20 3.289196777 1.799020212 43.367596198 0.000000000 === Symmetrized internal coordinates === 1 0.302612493 0.750000000 0.269841817 2 0.591721580 0.750000000 0.238287795 3 0.268446068 0.250000000 0.208494235 4 0.736300150 0.250000000 0.204761361 5 0.005114327 0.250000000 0.153481380 6 0.491359082 0.250000000 0.138616333 7 0.000419360 0.750000000 0.094194446 8 0.501253134 0.750000000 0.080956575 9 0.236780306 0.750000000 0.029068762 10 0.764241200 0.750000000 0.029036099 11 0.697387507 0.250000000 0.730158183 12 0.408278420 0.250000000 0.761712205 13 0.731553932 0.750000000 0.791505765 14 0.263699850 0.750000000 0.795238639 15 -0.005114327 0.750000000 0.846518620 16 0.508640918 0.750000000 0.861383667 17 -0.000419360 0.250000000 0.905805554 18 0.498746866 0.250000000 0.919043425 19 0.763219694 0.250000000 0.970931238 20 0.235758800 0.250000000 0.970963901 === Lattice parameters === a ,b ,c = 14.22815041 7.19608085 44.66928662 Bohr alpha,beta,gamma = 90.00000000 90.16505159 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 3.5980 0.0000 1.0000 0.0000 0.5000 -0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 3.5980 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 57 KNXP,KNYP,KNZP = 19 10 57 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 57 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 4965 39533 39533 !pwBS kgp_reduced = 39533 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 39533 !kgp = 39533 !kgp_reduced = 39533 !|| ista_kngp, iend_kngp = 1, 1977, mp_kngp = 1977, kngp = 39533 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 768 n_rGpv = 19 10 57 mmdim = 38 20 114 !pwBS: g_list size = 38 20 114 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 252144192 252773760 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 153802240 153802368 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1103 -0.3274 0.0702 -0.2500 -0.3750 0.5000 0.5000 2 -0.1103 -0.1091 0.0702 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 4968 4968 6161 !# JJT(=sum(iba)) = 9887 MEAN GRV = 3.99976724 !# pwbs kg_gamma = 0 ! iba( 1) = 4919, nbase( 4919, 1) = 6161 ! iba( 2) = 4968, nbase( 4968, 2) = 5577 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 1977, mp_kgpm = 1977, kgpm = 39533 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4919 <> !|| ik = 2 iba( 2) = 4968 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002087651884 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2087651884D-02 alf = 2.166667 aamin = 13.000000 ! kg = 39533 newldg = 13161 Ewald sum = 0.182836052671D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 14 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.83100 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 15 m_ES_Vnonlocal_W 0.03100 8 3 4 13 m_ES_WF_in_Rspace(1) 0.02900 42 4 5 11 betar_dot_Psi 0.02900 12 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 10 modified_gram_schmidt 0.01600 4 7 8 26 m_Force_term_drv_of_flmt 0.01600 1 8 9 16 evolve_WFs_in_subspace 0.01500 2 9 10 4 m_PP_local_part 0.01300 1 10 11 12 energy_eigen_values 0.00900 4 11 12 22 m_CD_softpart 0.00700 1 12 13 23 m_CD_hardpart 0.00100 1 13 14 30 m_CD_wd_chgq 0.00100 1 14 <> ---- iteration(total, unitcell, ionic, elelctronic) = 10881 291 1 1 ---- TOTAL ENERGY FOR 10881 -TH ITER= -49.206869677209 edel = 0.293982D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.227746510258 HA= 197.479179504486 XC= -21.960549113628 LO= -476.613987184999 NL= 17.824687935820 EW= 182.836052670854 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1007, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines (10881) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06100 23.74 6 1 2 17 decide_correction_vector 0.05600 21.79 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 17.12 54 3 4 20 prepare_Hloc_phi 0.03700 14.40 6 4 5 15 m_ES_Vnonlocal_W 0.03500 13.62 8 5 6 11 betar_dot_Psi 0.02400 9.34 10 6 7 8 m_XC_cal_potential 0.02400 9.34 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.84 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.28 6 9 10 22 m_CD_softpart 0.00700 2.72 1 10 Total cputime of ( 10881 )-th iteration 0.25700 / 2358.914 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10882 291 1 2 ---- TOTAL ENERGY FOR 10882 -TH ITER= -75.861612871977 edel = -0.266547D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.747797383987 HA= 281.738199462693 XC= -24.295237364000 LO= -569.820534689617 NL= 20.932109664106 EW= 182.836052670854 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 88, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10883 291 1 3 ---- TOTAL ENERGY FOR 10883 -TH ITER= -77.675224308261 edel = -0.181361D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.708990713407 HA= 277.283166409480 XC= -24.399525987984 LO= -564.798729036847 NL= 19.694820922829 EW= 182.836052670854 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10884 291 1 4 ---- TOTAL ENERGY FOR 10884 -TH ITER= -78.185067401770 edel = -0.509843D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.243733410309 HA= 272.823076506471 XC= -24.287667118878 LO= -559.706383975707 NL= 18.906121105181 EW= 182.836052670854 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10885 291 1 5 ---- TOTAL ENERGY FOR 10885 -TH ITER= -78.457434730986 edel = -0.272367D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.342548342166 HA= 268.221529606072 XC= -23.966370236091 LO= -553.532950147460 NL= 17.641755033473 EW= 182.836052670854 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10886 291 1 6 ---- TOTAL ENERGY FOR 10886 -TH ITER= -78.482106422332 edel = -0.246717D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.328968105701 HA= 267.633649502689 XC= -23.959123273622 LO= -552.910356416004 NL= 17.588702988050 EW= 182.836052670854 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10887 291 1 7 ---- TOTAL ENERGY FOR 10887 -TH ITER= -78.508490737495 edel = -0.263843D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.334149624070 HA= 266.720973336851 XC= -23.960827380462 LO= -551.938004982641 NL= 17.499165993833 EW= 182.836052670854 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10888 291 1 8 ---- TOTAL ENERGY FOR 10888 -TH ITER= -78.520427377187 edel = -0.119366D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.305134873912 HA= 266.244663107848 XC= -23.949952558951 LO= -551.426039904542 NL= 17.469714433692 EW= 182.836052670854 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10889 291 1 9 ---- TOTAL ENERGY FOR 10889 -TH ITER= -78.571731915936 edel = -0.513045D-01 : SOLVER = SUBMAT + RMM3 KI= 30.201879506041 HA= 263.408322129847 XC= -23.911267410903 LO= -548.534272633816 NL= 17.427553822041 EW= 182.836052670854 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 813, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines (10889) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03200 20.25 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02500 15.82 36 2 3 8 m_XC_cal_potential 0.02400 15.19 2 3 4 11 betar_dot_Psi 0.02300 14.56 10 4 5 16 evolve_WFs_in_subspace 0.01600 10.13 2 5 6 10 modified_gram_schmidt 0.01400 8.86 2 6 7 22 m_CD_softpart 0.00700 4.43 1 7 8 12 energy_eigen_values 0.00400 2.53 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 10889 )-th iteration 0.15800 / 2360.883 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10890 291 1 10 ---- TOTAL ENERGY FOR 10890 -TH ITER= -78.587400013819 edel = -0.156681D-01 : SOLVER = SUBMAT + RMM3 KI= 30.144005430409 HA= 261.789641628997 XC= -23.890409392845 LO= -546.866516624237 NL= 17.399826273003 EW= 182.836052670854 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 152, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10891 291 1 11 ---- TOTAL ENERGY FOR 10891 -TH ITER= -78.589977548574 edel = -0.257753D-02 : SOLVER = SUBMAT + RMM3 KI= 30.157557834055 HA= 262.021728336366 XC= -23.894747960393 LO= -547.123528208430 NL= 17.412959778973 EW= 182.836052670854 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2727, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10892 291 1 12 ---- TOTAL ENERGY FOR 10892 -TH ITER= -78.596762061521 edel = -0.678451D-02 : SOLVER = SUBMAT + RMM3 KI= 30.141022120693 HA= 260.895531106715 XC= -23.887995780209 LO= -545.991478869828 NL= 17.410106690254 EW= 182.836052670854 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3764, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10893 291 1 13 ---- TOTAL ENERGY FOR 10893 -TH ITER= -78.603659725382 edel = -0.689766D-02 : SOLVER = SUBMAT + RMM3 KI= 30.099386537593 HA= 259.387210572131 XC= -23.871467527816 LO= -544.452769620534 NL= 17.397927642390 EW= 182.836052670854 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3830, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10894 291 1 14 ---- TOTAL ENERGY FOR 10894 -TH ITER= -78.604091254126 edel = -0.431529D-03 : SOLVER = SUBMAT + RMM3 KI= 30.073345757465 HA= 258.607343043869 XC= -23.860465711699 LO= -543.644348603595 NL= 17.383981588980 EW= 182.836052670854 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2087, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10895 291 1 15 ---- TOTAL ENERGY FOR 10895 -TH ITER= -78.604756167960 edel = -0.664914D-03 : SOLVER = SUBMAT + RMM3 KI= 30.060113445161 HA= 258.804264739584 XC= -23.855989399518 LO= -543.822514564110 NL= 17.373316940069 EW= 182.836052670854 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1367, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10896 291 1 16 ---- TOTAL ENERGY FOR 10896 -TH ITER= -78.604857295044 edel = -0.101127D-03 : SOLVER = SUBMAT + RMM3 KI= 30.058484416429 HA= 258.901322124673 XC= -23.855620349993 LO= -543.919746765071 NL= 17.374650608064 EW= 182.836052670854 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10897 291 1 17 ---- TOTAL ENERGY FOR 10897 -TH ITER= -78.604951002412 edel = -0.937074D-04 : SOLVER = SUBMAT + RMM3 KI= 30.065086427465 HA= 259.169906018847 XC= -23.858616331414 LO= -544.194991143878 NL= 17.377611355714 EW= 182.836052670854 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10898 291 1 18 ---- TOTAL ENERGY FOR 10898 -TH ITER= -78.604955882000 edel = -0.487959D-05 : SOLVER = SUBMAT + RMM3 KI= 30.063752453864 HA= 259.160279903805 XC= -23.858028432989 LO= -544.183390674750 NL= 17.376378197217 EW= 182.836052670854 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10899 291 1 19 ---- TOTAL ENERGY FOR 10899 -TH ITER= -78.605041517267 edel = -0.856353D-04 : SOLVER = SUBMAT + RMM3 KI= 30.060319720564 HA= 259.049391903201 XC= -23.856631411999 LO= -544.069781457441 NL= 17.375607057554 EW= 182.836052670854 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10900 291 1 20 ---- TOTAL ENERGY FOR 10900 -TH ITER= -78.605051680890 edel = -0.101636D-04 : SOLVER = SUBMAT + RMM3 KI= 30.058180638864 HA= 258.975201075758 XC= -23.855765289956 LO= -543.993398606939 NL= 17.374677830529 EW= 182.836052670854 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10901 291 1 21 ---- TOTAL ENERGY FOR 10901 -TH ITER= -78.605053026807 edel = -0.134592D-05 : SOLVER = SUBMAT + RMM3 KI= 30.058318784209 HA= 258.964569616236 XC= -23.855817563521 LO= -543.983224189339 NL= 17.375047654755 EW= 182.836052670854 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10902 291 1 22 ---- TOTAL ENERGY FOR 10902 -TH ITER= -78.605053816837 edel = -0.790030D-06 : SOLVER = SUBMAT + RMM3 KI= 30.058184039285 HA= 258.960013428967 XC= -23.855742581955 LO= -543.978553600100 NL= 17.374992226113 EW= 182.836052670854 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10903 291 1 23 ---- TOTAL ENERGY FOR 10903 -TH ITER= -78.605054881507 edel = -0.106467D-05 : SOLVER = SUBMAT + RMM3 KI= 30.058508100715 HA= 258.969991328036 XC= -23.855874070931 LO= -543.988889740914 NL= 17.375156830733 EW= 182.836052670854 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10904 291 1 24 ---- TOTAL ENERGY FOR 10904 -TH ITER= -78.605055267861 edel = -0.386354D-06 : SOLVER = SUBMAT + RMM3 KI= 30.058717286231 HA= 258.975516057069 XC= -23.855953288785 LO= -543.994671289750 NL= 17.375283296520 EW= 182.836052670854 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10905 291 1 25 ---- TOTAL ENERGY FOR 10905 -TH ITER= -78.605055371996 edel = -0.104135D-06 : SOLVER = SUBMAT + RMM3 KI= 30.058805496915 HA= 258.979158995537 XC= -23.855986762843 LO= -543.998399725395 NL= 17.375313952936 EW= 182.836052670854 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10906 291 1 26 ---- TOTAL ENERGY FOR 10906 -TH ITER= -78.605055448845 edel = -0.768492D-07 : SOLVER = SUBMAT + RMM3 KI= 30.058742413591 HA= 258.980132870371 XC= -23.855961793667 LO= -543.999284464011 NL= 17.375262854017 EW= 182.836052670854 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10907 291 1 27 ---- TOTAL ENERGY FOR 10907 -TH ITER= -78.605055471461 edel = -0.226161D-07 : SOLVER = SUBMAT + RMM3 KI= 30.058733034933 HA= 258.979717306521 XC= -23.855957598856 LO= -543.998866741593 NL= 17.375265856680 EW= 182.836052670854 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10908 291 1 28 ---- TOTAL ENERGY FOR 10908 -TH ITER= -78.605055488947 edel = -0.174853D-07 : SOLVER = SUBMAT + RMM3 KI= 30.058710271684 HA= 258.979300361807 XC= -23.855948358833 LO= -543.998423286333 NL= 17.375252851874 EW= 182.836052670854 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10909 291 1 29 ---- TOTAL ENERGY FOR 10909 -TH ITER= -78.605055497799 edel = -0.885244D-08 : SOLVER = SUBMAT + RMM3 KI= 30.058693464437 HA= 258.978732302106 XC= -23.855942411882 LO= -543.997842979939 NL= 17.375251456625 EW= 182.836052670854 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10910 291 1 30 ---- TOTAL ENERGY FOR 10910 -TH ITER= -78.605055502033 edel = -0.423421D-08 : SOLVER = SUBMAT + RMM3 KI= 30.058691009685 HA= 258.978547289312 XC= -23.855941698500 LO= -543.997657133832 NL= 17.375252360449 EW= 182.836052670854 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10911 291 1 31 ---- TOTAL ENERGY FOR 10911 -TH ITER= -78.605055503846 edel = -0.181291D-08 : SOLVER = SUBMAT + RMM3 KI= 30.058690969969 HA= 258.978583375703 XC= -23.855941645753 LO= -543.997694690159 NL= 17.375253815540 EW= 182.836052670854 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1813D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.995700878211D-03 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 10911 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.287489 5.397061 12.047698 -0.000155 0.000000 0.000984 0.000996 !forc 2 11 9.873486 1.799020 32.601943 0.000155 0.000000 -0.000984 0.000996 !forc 3 2 8.403092 5.397061 10.632539 -0.000013 0.000000 0.000896 0.000896 !forc 4 12 5.757883 1.799020 34.017102 0.000013 0.000000 -0.000896 0.000896 !forc 5 3 3.805485 1.799020 9.308018 0.000009 0.000000 0.000772 0.000772 !forc 6 13 10.355491 5.397061 35.341624 -0.000009 0.000000 -0.000772 0.000772 !forc 7 4 10.462427 1.799020 9.132106 0.000023 0.000000 0.000760 0.000760 !forc 8 14 3.698548 5.397061 35.517536 -0.000023 0.000000 -0.000760 0.000760 !forc 9 6 6.981815 1.799020 6.182258 0.000016 0.000000 0.000518 0.000518 !forc 10 16 7.179161 5.397061 38.467384 -0.000016 0.000000 -0.000518 0.000518 STRESS TENSOR KI 0.0043545736 0.0000000000 0.0000093979 0.0000000000 0.0043677740 0.0000000000 0.0000093979 0.0000000000 0.0044222823 STRESS TENSOR G1 -0.0004315768 -0.0000000000 -0.0000046358 -0.0000000000 -0.0004298819 0.0000000000 -0.0000046358 0.0000000000 -0.0004417584 STRESS TENSOR G2 0.0003058812 0.0000000000 0.0000030731 0.0000000000 0.0003058117 0.0000000000 0.0000030731 0.0000000000 0.0003120026 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014723343 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014723343 0.0000000000 -0.0000000000 0.0000000000 -0.0014723343 STRESS TENSOR XC -0.0015980299 -0.0000000000 -0.0000015627 -0.0000000000 -0.0015964045 0.0000000000 -0.0000015627 0.0000000000 -0.0016020902 STRESS TENSOR LO -0.1144059434 -0.0000000000 0.0010315484 -0.0000000000 -0.1163770407 0.0000000000 0.0010315484 0.0000000000 0.1098795639 STRESS TENSOR HA 0.0550760331 0.0000000000 -0.0003289505 0.0000000000 0.0558999561 0.0000000000 -0.0003289505 0.0000000000 -0.0543504767 STRESS TENSOR NL 0.0053285506 0.0000000000 -0.0000540881 0.0000000000 0.0053317829 0.0000000000 -0.0000540881 0.0000000000 0.0052979554 STRESS TENSOR EW 0.0512489239 0.0000000000 -0.0006565779 0.0000000000 0.0523766280 0.0000000000 -0.0006565779 0.0000000000 -0.0636485574 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000041078 0.0000000000 -0.0000002328 0.0000000000 0.0000026958 0.0000000000 -0.0000002328 0.0000000000 -0.0000013226 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000041078 0.0000000000 -0.0000002328 0.0000000000 0.0000026958 0.0000000000 -0.0000002328 0.0000000000 -0.0000013226 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.28748891 5.39706064 12.04769835 0.3026125 0.7500000 0.2698418 !ion 2 8.40309181 5.39706064 10.63253935 0.5917216 0.7500000 0.2382878 !ion 3 3.80548455 1.79902021 9.30801817 0.2684461 0.2500000 0.2084942 !ion 4 10.46242720 1.79902021 9.13210620 0.7363002 0.2500000 0.2047614 !ion 5 0.06245926 1.79902021 6.85579580 0.0051143 0.2500000 0.1534814 !ion 6 6.98181456 1.79902021 6.18225784 0.4913591 0.2500000 0.1386163 !ion 7 -0.00035957 5.39706064 4.20758574 0.0004194 0.7500000 0.0941944 !ion 8 7.12646103 5.39706064 3.60644661 0.5012531 0.7500000 0.0809566 !ion 9 3.36699030 5.39706064 1.29383983 0.2367803 0.7500000 0.0290688 !ion 10 10.87177831 5.39706064 1.28204552 0.7642412 0.7500000 0.0290361 !ion 11 9.87348618 1.79902021 32.60194338 0.6973875 0.2500000 0.7301582 !ion 12 5.75788328 1.79902021 34.01710237 0.4082784 0.2500000 0.7617122 !ion 13 10.35549053 5.39706064 35.34162355 0.7315539 0.7500000 0.7915058 !ion 14 3.69854788 5.39706064 35.51753552 0.2636998 0.7500000 0.7952386 !ion 15 -0.12962109 5.39706064 37.81344033 -0.0051143 0.7500000 0.8465186 !ion 16 7.17916052 5.39706064 38.46738388 0.5086409 0.7500000 0.8613837 !ion 17 -0.06680226 1.79902021 40.46165039 -0.0004194 0.2500000 0.9058056 !ion 18 7.03451406 1.79902021 41.04319511 0.4987469 0.2500000 0.9190434 !ion 19 10.79398479 1.79902021 43.35580189 0.7632197 0.2500000 0.9709312 !ion 20 3.28919678 1.79902021 43.36759620 0.2357588 0.2500000 0.9709639 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.06095870 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.013040 0.023619 0.030653 0.078069 0.089443 0.105794 ik = 2 0.036831 0.049543 0.056215 0.105810 0.107164 0.137191 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.03200 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 36 3 4 11 betar_dot_Psi 0.02000 10 4 5 16 evolve_WFs_in_subspace 0.01600 2 5 6 26 m_Force_term_drv_of_flmt 0.01600 1 6 7 10 modified_gram_schmidt 0.01500 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00400 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 23 m_CD_hardpart 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.302612 0.750000 0.269842 4.2875 5.3971 12.0477 1 1 1 !** 2 0.591722 0.750000 0.238288 8.4031 5.3971 10.6325 1 1 1 !** 3 0.268446 0.250000 0.208494 3.8055 1.7990 9.3080 1 1 1 !** 4 0.736300 0.250000 0.204761 10.4624 1.7990 9.1321 1 1 1 !** 5 0.005114 0.250000 0.153481 0.0625 1.7990 6.8558 1 1 1 !** 6 0.491359 0.250000 0.138616 6.9818 1.7990 6.1823 1 1 1 !** 7 0.000419 0.750000 0.094194 -0.0004 5.3971 4.2076 1 1 1 !** 8 0.501253 0.750000 0.080957 7.1265 5.3971 3.6064 1 1 1 !** 9 0.236780 0.750000 0.029069 3.3670 5.3971 1.2938 1 1 1 !** 10 0.764241 0.750000 0.029036 10.8718 5.3971 1.2820 1 1 1 !** 11 0.697388 0.250000 0.730158 9.8735 1.7990 32.6019 1 1 1 !** 12 0.408278 0.250000 0.761712 5.7579 1.7990 34.0171 1 1 1 !** 13 0.731554 0.750000 0.791506 10.3555 5.3971 35.3416 1 1 1 !** 14 0.263700 0.750000 0.795239 3.6985 5.3971 35.5175 1 1 1 !** 15 -0.005114 0.750000 0.846519 -0.1296 5.3971 37.8134 1 1 1 !** 16 0.508641 0.750000 0.861384 7.1792 5.3971 38.4674 1 1 1 !** 17 -0.000419 0.250000 0.905806 -0.0668 1.7990 40.4617 1 1 1 !** 18 0.498747 0.250000 0.919043 7.0345 1.7990 41.0432 1 1 1 !** 19 0.763220 0.250000 0.970931 10.7940 1.7990 43.3558 1 1 1 !** 20 0.235759 0.250000 0.970964 3.2892 1.7990 43.3676 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2281369152 -0.0000000000 -0.0195944093 b_vector -0.0000000000 7.1960808489 -0.0000000000 c_vector -0.0671618287 0.0000000000 44.6692361304 -- stress tensor obtained from iteration_unit_cell 291 -- 0.0000041078 0.0000000000 -0.0000002328 0.0000000000 0.0000026958 0.0000000000 -0.0000002328 0.0000000000 -0.0000013226 -- current cps and pos -- 4.2874889110 5.3970606367 12.0476983459 0.3026124929 0.7500000000 0.2698418174 8.4030918110 5.3970606367 10.6325393541 0.5917215799 0.7500000000 0.2382877952 3.8054845522 1.7990202122 9.3080181683 0.2684460677 0.2500000000 0.2084942349 10.4624272043 1.7990202122 9.1321062050 0.7363001505 0.2500000000 0.2047613607 0.0624592585 1.7990202122 6.8557958012 0.0051143273 0.2500000000 0.1534813802 6.9818145618 1.7990202122 6.1822578391 0.4913590817 0.2500000000 0.1386163334 -0.0003595660 5.3970606367 4.2075857396 0.0004193596 0.7500000000 0.0941944461 7.1264610304 5.3970606367 3.6064466128 0.5012531342 0.7500000000 0.0809565752 3.3669902987 5.3970606367 1.2938398338 0.2367803058 0.7500000000 0.0290687622 10.8717783090 5.3970606367 1.2820455232 0.7642411998 0.7500000000 0.0290360993 9.8734861754 1.7990202122 32.6019433752 0.6973875071 0.2500000000 0.7301581826 5.7578832755 1.7990202122 34.0171023670 0.4082784201 0.2500000000 0.7617122048 10.3554905343 5.3970606367 35.3416235528 0.7315539323 0.7500000000 0.7915057651 3.6985478821 5.3970606367 35.5175355162 0.2636998495 0.7500000000 0.7952386393 -0.1296210872 5.3970606367 37.8134403292 -0.0051143273 0.7500000000 0.8465186198 7.1791605246 5.3970606367 38.4673838820 0.5086409183 0.7500000000 0.8613836666 -0.0668022627 1.7990202122 40.4616503908 -0.0004193596 0.2500000000 0.9058055539 7.0345140561 1.7990202122 41.0431951083 0.4987468658 0.2500000000 0.9190434248 10.7939847878 1.7990202122 43.3558018874 0.7632196942 0.2500000000 0.9709312378 3.2891967774 1.7990202122 43.3675961979 0.2357588002 0.2500000000 0.9709639007 -- max. stress : 0.0000041078 -- -- force acting on the unit cell -- a_vector 0.0000584511 -0.0000000000 -0.0000032859 b_vector 0.0000000000 0.0000193991 0.0000000000 c_vector -0.0000106732 0.0000000000 -0.0000590621 !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0008540681 -0.0000000000 -0.0000618096 b_vector 0.0000000000 0.0001398813 0.0000000000 c_vector -0.0001964404 0.0000000000 -0.0046558067 max: 0.0046558067 -- new lattice -- a_vector 14.2272828471 -0.0000000000 -0.0196562188 b_vector -0.0000000000 7.1962207302 -0.0000000000 c_vector -0.0673582691 0.0000000000 44.6645803237 -- new cps and pos -- 4.2871774515 5.3971655476 12.0464233102 0.3026124929 0.7500000000 0.2698418174 8.4025396311 5.3971655476 10.6313933581 0.5917215799 0.7500000000 0.2382877952 3.8052143243 1.7990551825 9.3070308670 0.2684460677 0.2500000000 0.2084942349 10.4617581305 1.7990551825 9.1311073652 0.7363001505 0.2500000000 0.2047613607 0.0624247406 1.7990551825 6.8550809054 0.0051143273 0.2500000000 0.1534813802 6.9813676779 1.7990551825 6.1815820976 0.4913590817 0.2500000000 0.1386163334 -0.0003784278 5.3971655476 4.2071471626 0.0004193596 0.7500000000 0.0941944461 7.1260170229 5.3971655476 3.6060387124 0.5012531342 0.7500000000 0.0809565752 3.3667823619 5.3971655476 1.2936898599 0.2367803058 0.7500000000 0.0290687622 10.8711198912 5.3971655476 1.2818630993 0.7642411998 0.7500000000 0.0290360993 9.8727471265 1.7990551825 32.5985007946 0.6973875071 0.2500000000 0.7301581826 5.7573849469 1.7990551825 34.0135307467 0.4082784201 0.2500000000 0.7617122048 10.3547102538 5.3971655476 35.3378932379 0.7315539323 0.7500000000 0.7915057651 3.6981664476 5.3971655476 35.5138167396 0.2636998495 0.7500000000 0.7952386393 -0.1297830096 5.3971655476 37.8094994182 -0.0051143273 0.7500000000 0.8465186198 7.1785569001 5.3971655476 38.4633420073 0.5086409183 0.7500000000 0.8613836666 -0.0669798413 1.7990551825 40.4574331611 -0.0004193596 0.2500000000 0.9058055539 7.0339075551 1.7990551825 41.0388853925 0.4987468658 0.2500000000 0.9190434248 10.7931422162 1.7990551825 43.3512342449 0.7632196942 0.2500000000 0.9709312378 3.2888046869 1.7990551825 43.3630610055 0.2357588002 0.2500000000 0.9709639007 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4416 0.0000 0.0002 14.2273 -0.0000 -0.0674 0.0000 0.8731 0.0000 -0.0000 7.1962 0.0000 0.0007 -0.0000 0.1407 -0.0197 -0.0000 44.6646 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.22730 a2= 7.19622 a3= 44.66463 a.u. a = 90.00000 b = 90.16557 g = 90.00000 deg. axis angle 19.58436 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4416 0.0000 0.0002 14.2273 -0.0000 -0.0674 0.0000 0.8731 0.0000 -0.0000 7.1962 0.0000 0.0007 -0.0000 0.1407 -0.0197 -0.0000 44.6646 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.287177452 5.397165548 12.046423310 0.000000000 2 8.402539631 5.397165548 10.631393358 0.000000000 3 3.805214324 1.799055183 9.307030867 0.000000000 4 10.461758130 1.799055183 9.131107365 0.000000000 5 0.062424741 1.799055183 6.855080905 0.000000000 6 6.981367678 1.799055183 6.181582098 0.000000000 7 -0.000378428 5.397165548 4.207147163 0.000000000 8 7.126017023 5.397165548 3.606038712 0.000000000 9 3.366782362 5.397165548 1.293689860 0.000000000 10 10.871119891 5.397165548 1.281863099 0.000000000 11 9.872747127 1.799055183 32.598500795 0.000000000 12 5.757384947 1.799055183 34.013530747 0.000000000 13 10.354710254 5.397165548 35.337893238 0.000000000 14 3.698166448 5.397165548 35.513816740 0.000000000 15 -0.129783010 5.397165548 37.809499418 0.000000000 16 7.178556900 5.397165548 38.463342007 0.000000000 17 -0.066979841 1.799055183 40.457433161 0.000000000 18 7.033907555 1.799055183 41.038885392 0.000000000 19 10.793142216 1.799055183 43.351234245 0.000000000 20 3.288804687 1.799055183 43.363061006 0.000000000 === Symmetrized internal coordinates === 1 0.302612493 0.750000000 0.269841817 2 0.591721580 0.750000000 0.238287795 3 0.268446068 0.250000000 0.208494235 4 0.736300150 0.250000000 0.204761361 5 0.005114327 0.250000000 0.153481380 6 0.491359082 0.250000000 0.138616333 7 0.000419360 0.750000000 0.094194446 8 0.501253134 0.750000000 0.080956575 9 0.236780306 0.750000000 0.029068762 10 0.764241200 0.750000000 0.029036099 11 0.697387507 0.250000000 0.730158183 12 0.408278420 0.250000000 0.761712205 13 0.731553932 0.750000000 0.791505765 14 0.263699850 0.750000000 0.795238639 15 -0.005114327 0.750000000 0.846518620 16 0.508640918 0.750000000 0.861383667 17 -0.000419360 0.250000000 0.905805554 18 0.498746866 0.250000000 0.919043425 19 0.763219694 0.250000000 0.970931238 20 0.235758800 0.250000000 0.970963901 === Lattice parameters === a ,b ,c = 14.22729643 7.19622073 44.66463111 Bohr alpha,beta,gamma = 90.00000000 90.16556622 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 3.5981 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 3.5981 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 -0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 57 KNXP,KNYP,KNZP = 19 10 57 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 57 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 4965 39525 39525 !pwBS kgp_reduced = 39525 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 39525 !kgp = 39525 !kgp_reduced = 39525 !|| ista_kngp, iend_kngp = 1, 1977, mp_kngp = 1977, kngp = 39525 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 768 n_rGpv = 19 10 57 mmdim = 38 20 114 !pwBS: g_list size = 38 20 114 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 252142592 252819136 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 153854336 252135552 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1103 -0.3274 0.0702 -0.2500 -0.3750 0.5000 0.5000 2 -0.1103 -0.1091 0.0702 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 4967 4967 6161 !# JJT(=sum(iba)) = 9885 MEAN GRV = 3.99961755 !# pwbs kg_gamma = 0 ! iba( 1) = 4918, nbase( 4918, 1) = 6161 ! iba( 2) = 4967, nbase( 4967, 2) = 5577 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 1977, mp_kgpm = 1977, kgpm = 39525 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4918 <> !|| ik = 2 iba( 2) = 4967 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002087954275 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2087954275D-02 alf = 2.166667 aamin = 13.000000 ! kg = 39525 newldg = 13161 Ewald sum = 0.182815096918D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.83500 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 13 m_ES_WF_in_Rspace(1) 0.03300 42 3 4 15 m_ES_Vnonlocal_W 0.03200 8 4 5 11 betar_dot_Psi 0.02400 12 5 6 10 modified_gram_schmidt 0.01900 4 6 7 2 m_PP_vanderbilt_type 0.01800 2 7 8 16 evolve_WFs_in_subspace 0.01600 2 8 9 26 m_Force_term_drv_of_flmt 0.01600 1 9 10 4 m_PP_local_part 0.01300 1 10 11 12 energy_eigen_values 0.01000 4 11 12 22 m_CD_softpart 0.00700 1 12 13 25 m_CD_mix_pulay 0.00100 1 13 14 23 m_CD_hardpart 0.00100 1 14 15 30 m_CD_wd_chgq 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 10912 292 1 1 ---- TOTAL ENERGY FOR 10912 -TH ITER= -49.260551135250 edel = 0.293445D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.158296181696 HA= 198.086753738186 XC= -21.956998528536 LO= -477.113908824358 NL= 17.750209379709 EW= 182.815096918053 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1230, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines (10912) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06300 24.61 6 1 2 17 decide_correction_vector 0.05600 21.88 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04100 16.02 54 3 4 20 prepare_Hloc_phi 0.03800 14.84 6 4 5 15 m_ES_Vnonlocal_W 0.03300 12.89 8 5 6 11 betar_dot_Psi 0.02400 9.37 10 6 7 8 m_XC_cal_potential 0.02300 8.98 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.86 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01000 3.91 6 9 10 22 m_CD_softpart 0.00800 3.12 1 10 Total cputime of ( 10912 )-th iteration 0.25600 / 2365.667 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10913 292 1 2 ---- TOTAL ENERGY FOR 10913 -TH ITER= -76.208637450920 edel = -0.269481D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.800541687070 HA= 273.768354443232 XC= -24.303834641915 LO= -562.173380449548 NL= 20.884584592187 EW= 182.815096918053 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 115, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10914 292 1 3 ---- TOTAL ENERGY FOR 10914 -TH ITER= -77.749423271790 edel = -0.154079D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.683173835173 HA= 275.604448140966 XC= -24.384741002062 LO= -563.062312217600 NL= 19.594911053680 EW= 182.815096918053 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10915 292 1 4 ---- TOTAL ENERGY FOR 10915 -TH ITER= -78.184281288112 edel = -0.434858D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.220960802228 HA= 272.918437804422 XC= -24.275514245817 LO= -559.740343379423 NL= 18.877080812424 EW= 182.815096918053 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10916 292 1 5 ---- TOTAL ENERGY FOR 10916 -TH ITER= -78.423514864935 edel = -0.239234D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.369957815547 HA= 269.172863772876 XC= -23.974451258334 LO= -554.472443250746 NL= 17.665461137668 EW= 182.815096918053 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10917 292 1 6 ---- TOTAL ENERGY FOR 10917 -TH ITER= -78.456746133235 edel = -0.332313D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.350373935859 HA= 268.429044493731 XC= -23.966414383475 LO= -553.692240032914 NL= 17.607392935511 EW= 182.815096918053 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10918 292 1 7 ---- TOTAL ENERGY FOR 10918 -TH ITER= -78.521619675877 edel = -0.648735D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.328088325569 HA= 266.159472118569 XC= -23.959114843799 LO= -551.359298822788 NL= 17.494136628518 EW= 182.815096918053 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10919 292 1 8 ---- TOTAL ENERGY FOR 10919 -TH ITER= -78.538679822253 edel = -0.170601D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.281621702905 HA= 265.413616304407 XC= -23.942097056794 LO= -550.560233553438 NL= 17.453315862614 EW= 182.815096918053 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 41, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10920 292 1 9 ---- TOTAL ENERGY FOR 10920 -TH ITER= -78.579674106328 edel = -0.409943D-01 : SOLVER = SUBMAT + RMM3 KI= 30.193208829925 HA= 262.841420828780 XC= -23.908482933711 LO= -547.949025533982 NL= 17.428107784608 EW= 182.815096918053 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1227, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines (10920) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03200 20.25 8 1 2 11 betar_dot_Psi 0.02500 15.82 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02400 15.19 36 3 4 8 m_XC_cal_potential 0.02400 15.19 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.49 2 5 6 10 modified_gram_schmidt 0.01200 7.59 2 6 7 22 m_CD_softpart 0.00700 4.43 1 7 8 12 energy_eigen_values 0.00400 2.53 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 10920 )-th iteration 0.15800 / 2367.625 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10921 292 1 10 ---- TOTAL ENERGY FOR 10921 -TH ITER= -78.592634061640 edel = -0.129600D-01 : SOLVER = SUBMAT + RMM3 KI= 30.146855234706 HA= 261.392219222758 XC= -23.891608732361 LO= -546.464934358469 NL= 17.409737653673 EW= 182.815096918053 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 727, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10922 292 1 11 ---- TOTAL ENERGY FOR 10922 -TH ITER= -78.595359535569 edel = -0.272547D-02 : SOLVER = SUBMAT + RMM3 KI= 30.142278898588 HA= 261.352687023952 XC= -23.888987714104 LO= -546.422063756382 NL= 17.405629094325 EW= 182.815096918053 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2876, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10923 292 1 12 ---- TOTAL ENERGY FOR 10923 -TH ITER= -78.598645619840 edel = -0.328608D-02 : SOLVER = SUBMAT + RMM3 KI= 30.129936413424 HA= 260.495715790688 XC= -23.883625378431 LO= -545.557561031897 NL= 17.401791668322 EW= 182.815096918053 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3528, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10924 292 1 13 ---- TOTAL ENERGY FOR 10924 -TH ITER= -78.603930860181 edel = -0.528524D-02 : SOLVER = SUBMAT + RMM3 KI= 30.097126792189 HA= 259.393844293894 XC= -23.870545809196 LO= -544.433805965642 NL= 17.394352910520 EW= 182.815096918053 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3847, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10925 292 1 14 ---- TOTAL ENERGY FOR 10925 -TH ITER= -78.604477619827 edel = -0.546760D-03 : SOLVER = SUBMAT + RMM3 KI= 30.076575424684 HA= 258.824334884535 XC= -23.861633814414 LO= -543.844853213662 NL= 17.386002180976 EW= 182.815096918053 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1758, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10926 292 1 15 ---- TOTAL ENERGY FOR 10926 -TH ITER= -78.604884689695 edel = -0.407070D-03 : SOLVER = SUBMAT + RMM3 KI= 30.069052777096 HA= 259.120428512078 XC= -23.859604889084 LO= -544.126100756645 NL= 17.376242748807 EW= 182.815096918053 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1485, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10927 292 1 16 ---- TOTAL ENERGY FOR 10927 -TH ITER= -78.604938442905 edel = -0.537532D-04 : SOLVER = SUBMAT + RMM3 KI= 30.063872714856 HA= 259.074170877088 XC= -23.857799847732 LO= -544.075130955868 NL= 17.374851850699 EW= 182.815096918053 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10928 292 1 17 ---- TOTAL ENERGY FOR 10928 -TH ITER= -78.604981296803 edel = -0.428539D-04 : SOLVER = SUBMAT + RMM3 KI= 30.065444219784 HA= 259.113801177772 XC= -23.858787093640 LO= -544.118448445248 NL= 17.377911926475 EW= 182.815096918053 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10929 292 1 18 ---- TOTAL ENERGY FOR 10929 -TH ITER= -78.605016475448 edel = -0.351786D-04 : SOLVER = SUBMAT + RMM3 KI= 30.062153771124 HA= 259.048835427108 XC= -23.857510036495 LO= -544.049740617587 NL= 17.376148062349 EW= 182.815096918053 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10930 292 1 19 ---- TOTAL ENERGY FOR 10930 -TH ITER= -78.605030194328 edel = -0.137189D-04 : SOLVER = SUBMAT + RMM3 KI= 30.061211537498 HA= 259.013162950259 XC= -23.857047889226 LO= -544.013581841402 NL= 17.376128130491 EW= 182.815096918053 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10931 292 1 20 ---- TOTAL ENERGY FOR 10931 -TH ITER= -78.605036179846 edel = -0.598552D-05 : SOLVER = SUBMAT + RMM3 KI= 30.059891519330 HA= 258.950193679698 XC= -23.856441868915 LO= -543.949143719793 NL= 17.375367291781 EW= 182.815096918053 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10932 292 1 21 ---- TOTAL ENERGY FOR 10932 -TH ITER= -78.605037270591 edel = -0.109074D-05 : SOLVER = SUBMAT + RMM3 KI= 30.060118742167 HA= 258.942906054294 XC= -23.856551914986 LO= -543.942176619205 NL= 17.375569549086 EW= 182.815096918053 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10933 292 1 22 ---- TOTAL ENERGY FOR 10933 -TH ITER= -78.605038086075 edel = -0.815484D-06 : SOLVER = SUBMAT + RMM3 KI= 30.060384553218 HA= 258.948754426490 XC= -23.856647724076 LO= -543.948388275529 NL= 17.375762015769 EW= 182.815096918053 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10934 292 1 23 ---- TOTAL ENERGY FOR 10934 -TH ITER= -78.605038379978 edel = -0.293903D-06 : SOLVER = SUBMAT + RMM3 KI= 30.060368035702 HA= 258.949236652145 XC= -23.856640043151 LO= -543.948864562029 NL= 17.375764619302 EW= 182.815096918053 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10935 292 1 24 ---- TOTAL ENERGY FOR 10935 -TH ITER= -78.605038746492 edel = -0.366514D-06 : SOLVER = SUBMAT + RMM3 KI= 30.060510261176 HA= 258.961359881879 XC= -23.856697953305 LO= -543.961127598691 NL= 17.375819744396 EW= 182.815096918053 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10936 292 1 25 ---- TOTAL ENERGY FOR 10936 -TH ITER= -78.605038846495 edel = -0.100003D-06 : SOLVER = SUBMAT + RMM3 KI= 30.060396566166 HA= 258.959365987378 XC= -23.856651684727 LO= -543.958984498345 NL= 17.375737864979 EW= 182.815096918053 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10937 292 1 26 ---- TOTAL ENERGY FOR 10937 -TH ITER= -78.605038888288 edel = -0.417928D-07 : SOLVER = SUBMAT + RMM3 KI= 30.060386088963 HA= 258.960204483680 XC= -23.856648289698 LO= -543.959798181331 NL= 17.375720092045 EW= 182.815096918053 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10938 292 1 27 ---- TOTAL ENERGY FOR 10938 -TH ITER= -78.605038909856 edel = -0.215679D-07 : SOLVER = SUBMAT + RMM3 KI= 30.060394687152 HA= 258.960935408254 XC= -23.856650285409 LO= -543.960551547964 NL= 17.375735910058 EW= 182.815096918053 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10939 292 1 28 ---- TOTAL ENERGY FOR 10939 -TH ITER= -78.605038925027 edel = -0.151710D-07 : SOLVER = SUBMAT + RMM3 KI= 30.060393088480 HA= 258.960128298724 XC= -23.856649936863 LO= -543.959750052766 NL= 17.375742759345 EW= 182.815096918053 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10940 292 1 29 ---- TOTAL ENERGY FOR 10940 -TH ITER= -78.605038931003 edel = -0.597605D-08 : SOLVER = SUBMAT + RMM3 KI= 30.060378601133 HA= 258.959419943754 XC= -23.856643915213 LO= -543.959025814472 NL= 17.375735335743 EW= 182.815096918053 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10941 292 1 30 ---- TOTAL ENERGY FOR 10941 -TH ITER= -78.605038934555 edel = -0.355183D-08 : SOLVER = SUBMAT + RMM3 KI= 30.060379277516 HA= 258.959328793884 XC= -23.856643865222 LO= -543.958935906357 NL= 17.375735847571 EW= 182.815096918053 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10942 292 1 31 ---- TOTAL ENERGY FOR 10942 -TH ITER= -78.605038936030 edel = -0.147519D-08 : SOLVER = SUBMAT + RMM3 KI= 30.060376458790 HA= 258.959183949742 XC= -23.856642819319 LO= -543.958787775291 NL= 17.375734331995 EW= 182.815096918053 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1475D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 10942 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.287177 5.397166 12.046423 -0.000168 0.000000 0.001005 0.001019 !forc 2 11 9.872747 1.799055 32.598501 0.000168 0.000000 -0.001005 0.001019 !forc 3 2 8.402540 5.397166 10.631393 0.000002 0.000000 0.000907 0.000907 !forc 4 12 5.757385 1.799055 34.013531 -0.000002 0.000000 -0.000907 0.000907 !forc 5 3 3.805214 1.799055 9.307031 0.000004 0.000000 0.000794 0.000794 !forc 6 13 10.354710 5.397166 35.337893 -0.000004 0.000000 -0.000794 0.000794 !forc 7 4 10.461758 1.799055 9.131107 0.000026 0.000000 0.000783 0.000783 !forc 8 14 3.698166 5.397166 35.513817 -0.000026 0.000000 -0.000783 0.000783 !forc 9 6 6.981368 1.799055 6.181582 0.000021 0.000000 0.000499 0.000500 !forc 10 16 7.178557 5.397166 38.463342 -0.000021 0.000000 -0.000499 0.000500 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 39525 newldg = 13161 Ewald sum = 0.182613958632D+03 << CPU Time Consumption -- TOP 10 Subroutines (10942) >> no id subroutine name time(sec) r(%) count no(2) 1 8 m_XC_cal_potential 0.03600 17.65 3 1 2 13 m_ES_WF_in_Rspace(1) 0.03500 17.16 42 2 3 15 m_ES_Vnonlocal_W 0.03300 16.18 8 3 4 11 betar_dot_Psi 0.02700 13.24 12 4 5 10 modified_gram_schmidt 0.01500 7.35 4 5 6 16 evolve_WFs_in_subspace 0.01500 7.35 2 6 7 26 m_Force_term_drv_of_flmt 0.01500 7.35 1 7 8 12 energy_eigen_values 0.01200 5.88 4 8 9 22 m_CD_softpart 0.00700 3.43 1 9 10 25 m_CD_mix_pulay 0.00100 0.49 1 10 Total cputime of ( 10942 )-th iteration 0.20400 / 2371.160 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10943 292 2 1 ---- TOTAL ENERGY FOR 10943 -TH ITER= -78.605064965249 edel = -0.260292D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.056645133693 HA= 258.759403470605 XC= -23.855107641226 LO= -543.554465726669 NL= 17.374501166036 EW= 182.613958632311 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines (10943) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06200 24.12 6 1 2 17 decide_correction_vector 0.05600 21.79 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 16.73 54 3 4 20 prepare_Hloc_phi 0.03800 14.79 6 4 5 15 m_ES_Vnonlocal_W 0.03500 13.62 8 5 6 11 betar_dot_Psi 0.02500 9.73 10 6 7 8 m_XC_cal_potential 0.02400 9.34 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.84 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01000 3.89 6 9 10 22 m_CD_softpart 0.00700 2.72 1 10 Total cputime of ( 10943 )-th iteration 0.25700 / 2371.416 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10944 292 2 2 ---- TOTAL ENERGY FOR 10944 -TH ITER= -78.605065030158 edel = -0.649091D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.056550803625 HA= 258.750896748223 XC= -23.855076895328 LO= -543.546045829623 NL= 17.374651510634 EW= 182.613958632311 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10945 292 2 3 ---- TOTAL ENERGY FOR 10945 -TH ITER= -78.605065129762 edel = -0.996039D-07 : SOLVER = SUBMAT + RMM3 KI= 30.056620329781 HA= 258.752966086035 XC= -23.855105362323 LO= -543.548209750695 NL= 17.374704935129 EW= 182.613958632311 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 8 Subroutines (10945) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 21.02 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03200 20.38 36 2 3 8 m_XC_cal_potential 0.02300 14.65 2 3 4 11 betar_dot_Psi 0.02300 14.65 10 4 5 16 evolve_WFs_in_subspace 0.01400 8.92 2 5 6 10 modified_gram_schmidt 0.01300 8.28 2 6 7 22 m_CD_softpart 0.00700 4.46 1 7 8 12 energy_eigen_values 0.00600 3.82 2 8 Total cputime of ( 10945 )-th iteration 0.15700 / 2371.832 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10946 292 2 4 ---- TOTAL ENERGY FOR 10946 -TH ITER= -78.605065206464 edel = -0.767022D-07 : SOLVER = SUBMAT + RMM3 KI= 30.056679994735 HA= 258.755667157650 XC= -23.855126449416 LO= -543.550977481783 NL= 17.374732940038 EW= 182.613958632311 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10947 292 2 5 ---- TOTAL ENERGY FOR 10947 -TH ITER= -78.605065260952 edel = -0.544878D-07 : SOLVER = SUBMAT + RMM3 KI= 30.056772479503 HA= 258.760656606025 XC= -23.855160408738 LO= -543.556089431457 NL= 17.374796861404 EW= 182.613958632311 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10948 292 2 6 ---- TOTAL ENERGY FOR 10948 -TH ITER= -78.605065263289 edel = -0.233648D-08 : SOLVER = SUBMAT + RMM3 KI= 30.056770001922 HA= 258.760559929780 XC= -23.855158648952 LO= -543.555992018974 NL= 17.374796840624 EW= 182.613958632311 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10949 292 2 7 ---- TOTAL ENERGY FOR 10949 -TH ITER= -78.605065263631 edel = -0.341942D-09 : SOLVER = SUBMAT + RMM3 KI= 30.056774364920 HA= 258.760742392151 XC= -23.855159805448 LO= -543.556184921688 NL= 17.374804074124 EW= 182.613958632311 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.3419D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.955643728272D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 10949 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.286591 5.397166 12.049942 -0.000125 0.000000 0.000947 0.000956 !forc 2 11 9.873333 1.799055 32.594982 0.000125 0.000000 -0.000947 0.000956 !forc 3 2 8.402546 5.397166 10.634568 -0.000036 0.000000 0.000882 0.000883 !forc 4 12 5.757378 1.799055 34.010356 0.000036 0.000000 -0.000882 0.000883 !forc 5 3 3.805227 1.799055 9.309809 0.000015 0.000000 0.000739 0.000739 !forc 6 13 10.354698 5.397166 35.335115 -0.000015 0.000000 -0.000739 0.000739 !forc 7 4 10.461849 1.799055 9.133847 0.000012 0.000000 0.000723 0.000724 !forc 8 14 3.698075 5.397166 35.511077 -0.000012 0.000000 -0.000723 0.000724 !forc 9 6 6.981440 1.799055 6.183330 0.000015 0.000000 0.000546 0.000547 !forc 10 16 7.178484 5.397166 38.461594 -0.000015 0.000000 -0.000546 0.000547 STRESS TENSOR KI 0.0043551994 -0.0000000000 0.0000093918 -0.0000000000 0.0043681213 -0.0000000000 0.0000093918 -0.0000000000 0.0044223749 STRESS TENSOR G1 -0.0004316546 0.0000000000 -0.0000046389 0.0000000000 -0.0004299573 0.0000000000 -0.0000046389 0.0000000000 -0.0004418139 STRESS TENSOR G2 0.0003059353 -0.0000000000 0.0000030753 -0.0000000000 0.0003058638 -0.0000000000 0.0000030753 -0.0000000000 0.0003120408 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014724908 0.0000000000 -0.0000000000 0.0000000000 -0.0014724908 0.0000000000 -0.0000000000 0.0000000000 -0.0014724908 STRESS TENSOR XC -0.0015982101 0.0000000000 -0.0000015636 0.0000000000 -0.0015965843 0.0000000000 -0.0000015636 0.0000000000 -0.0016022639 STRESS TENSOR LO -0.1143254934 0.0000000000 0.0010326419 0.0000000000 -0.1162967235 0.0000000000 0.0010326419 0.0000000000 0.1097979846 STRESS TENSOR HA 0.0550366178 -0.0000000000 -0.0003293740 -0.0000000000 0.0558602689 -0.0000000000 -0.0003293740 -0.0000000000 -0.0543108265 STRESS TENSOR NL 0.0053289937 -0.0000000000 -0.0000541600 -0.0000000000 0.0053324129 -0.0000000000 -0.0000541600 -0.0000000000 0.0052986081 STRESS TENSOR EW 0.0512068703 -0.0000000000 -0.0006571743 -0.0000000000 0.0523350189 -0.0000000000 -0.0006571743 -0.0000000000 -0.0636076720 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000039777 -0.0000000000 -0.0000002381 -0.0000000000 0.0000025142 0.0000000000 -0.0000002381 0.0000000000 -0.0000017948 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000039777 -0.0000000000 -0.0000002381 -0.0000000000 0.0000025142 0.0000000000 -0.0000002381 0.0000000000 -0.0000017948 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.28659113 5.39716555 12.04994249 0.3025717 0.7500000 0.2699206 !ion 2 8.40254609 5.39716555 10.63456835 0.5917224 0.7500000 0.2383589 !ion 3 3.80522673 1.79905518 9.30980869 0.2684472 0.2500000 0.2085564 !ion 4 10.46184914 1.79905518 9.13384746 0.7363068 0.2500000 0.2048227 !ion 5 0.06247513 1.79905518 6.85672970 0.0051180 0.2500000 0.1535183 !ion 6 6.98144047 1.79905518 6.18333028 0.4913644 0.2500000 0.1386555 !ion 7 -0.00030056 5.39716555 4.20841302 0.0004250 0.7500000 0.0942228 !ion 8 7.12601373 5.39716555 3.60726442 0.5012530 0.7500000 0.0809840 !ion 9 3.36668383 5.39716555 1.29386037 0.2367734 0.7500000 0.0290726 !ion 10 10.87114492 5.39716555 1.28208845 0.7642430 0.7500000 0.0290411 !ion 11 9.87333344 1.79905518 32.59498162 0.6974283 0.2500000 0.7300794 !ion 12 5.75737848 1.79905518 34.01035575 0.4082776 0.2500000 0.7616411 !ion 13 10.35469785 5.39716555 35.33511541 0.7315528 0.7500000 0.7914436 !ion 14 3.69807544 5.39716555 35.51107665 0.2636932 0.7500000 0.7951773 !ion 15 -0.12983340 5.39716555 37.80785062 -0.0051180 0.7500000 0.8464817 !ion 16 7.17848410 5.39716555 38.46159383 0.5086356 0.7500000 0.8613445 !ion 17 -0.06705771 1.79905518 40.45616730 -0.0004250 0.2500000 0.9057772 !ion 18 7.03391085 1.79905518 41.03765968 0.4987470 0.2500000 0.9190160 !ion 19 10.79324075 1.79905518 43.35106374 0.7632266 0.2500000 0.9709274 !ion 20 3.28877966 1.79905518 43.36283565 0.2357570 0.2500000 0.9709589 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.06394552 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.013102 0.023645 0.030675 0.078106 0.089473 0.105820 ik = 2 0.036874 0.049560 0.056237 0.105837 0.107201 0.137203 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.03300 8 2 3 11 betar_dot_Psi 0.02500 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02300 36 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01500 2 6 7 10 modified_gram_schmidt 0.01200 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00400 2 9 10 23 m_CD_hardpart 0.00100 1 10 11 30 m_CD_wd_chgq 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.302572 0.750000 0.269921 4.2866 5.3972 12.0499 1 1 1 !** 2 0.591722 0.750000 0.238359 8.4025 5.3972 10.6346 1 1 1 !** 3 0.268447 0.250000 0.208556 3.8052 1.7991 9.3098 1 1 1 !** 4 0.736307 0.250000 0.204823 10.4618 1.7991 9.1338 1 1 1 !** 5 0.005118 0.250000 0.153518 0.0625 1.7991 6.8567 1 1 1 !** 6 0.491364 0.250000 0.138655 6.9814 1.7991 6.1833 1 1 1 !** 7 0.000425 0.750000 0.094223 -0.0003 5.3972 4.2084 1 1 1 !** 8 0.501253 0.750000 0.080984 7.1260 5.3972 3.6073 1 1 1 !** 9 0.236773 0.750000 0.029073 3.3667 5.3972 1.2939 1 1 1 !** 10 0.764243 0.750000 0.029041 10.8711 5.3972 1.2821 1 1 1 !** 11 0.697428 0.250000 0.730079 9.8733 1.7991 32.5950 1 1 1 !** 12 0.408278 0.250000 0.761641 5.7574 1.7991 34.0104 1 1 1 !** 13 0.731553 0.750000 0.791444 10.3547 5.3972 35.3351 1 1 1 !** 14 0.263693 0.750000 0.795177 3.6981 5.3972 35.5111 1 1 1 !** 15 -0.005118 0.750000 0.846482 -0.1298 5.3972 37.8079 1 1 1 !** 16 0.508636 0.750000 0.861345 7.1785 5.3972 38.4616 1 1 1 !** 17 -0.000425 0.250000 0.905777 -0.0671 1.7991 40.4562 1 1 1 !** 18 0.498747 0.250000 0.919016 7.0339 1.7991 41.0377 1 1 1 !** 19 0.763227 0.250000 0.970927 10.7932 1.7991 43.3511 1 1 1 !** 20 0.235757 0.250000 0.970959 3.2888 1.7991 43.3628 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2272828471 -0.0000000000 -0.0196562188 b_vector -0.0000000000 7.1962207302 -0.0000000000 c_vector -0.0673582691 0.0000000000 44.6645803237 -- stress tensor obtained from iteration_unit_cell 292 -- 0.0000039777 -0.0000000000 -0.0000002381 -0.0000000000 0.0000025142 0.0000000000 -0.0000002381 0.0000000000 -0.0000017948 -- current cps and pos -- 4.2865911332 5.3971655476 12.0499424857 0.3025716550 0.7500000000 0.2699205906 8.4025460934 5.3971655476 10.6345683525 0.5917223707 0.7500000000 0.2383588808 3.8052267253 1.7990551825 9.3098086900 0.2684472338 0.2500000000 0.2085564284 10.4618491376 1.7990551825 9.1338474579 0.7363068376 0.2500000000 0.2048227119 0.0624751338 1.7990551825 6.8567297024 0.0051180441 0.2500000000 0.1535182969 6.9814404738 1.7990551825 6.1833302783 0.4913643836 0.2500000000 0.1386554760 -0.0003005566 5.3971655476 4.2084130189 0.0004249671 0.7500000000 0.0942227900 7.1260137291 5.3971655476 3.6072644223 0.5012530326 0.7500000000 0.0809840177 3.3666838327 5.3971655476 1.2938603675 0.2367733985 0.7500000000 0.0290725767 10.8711449169 5.3971655476 1.2820884527 0.7642429827 0.7500000000 0.0290411456 9.8733334448 1.7990551825 32.5949816191 0.6974283450 0.2500000000 0.7300794094 5.7573784847 1.7990551825 34.0103557523 0.4082776293 0.2500000000 0.7616411192 10.3546978527 5.3971655476 35.3351154149 0.7315527662 0.7500000000 0.7914435716 3.6980754404 5.3971655476 35.5110766470 0.2636931624 0.7500000000 0.7951772881 -0.1298334028 5.3971655476 37.8078506213 -0.0051180441 0.7500000000 0.8464817031 7.1784841043 5.3971655476 38.4615938266 0.5086356164 0.7500000000 0.8613445240 -0.0670577125 1.7990551825 40.4561673047 -0.0004249671 0.2500000000 0.9057772100 7.0339108489 1.7990551825 41.0376596826 0.4987469674 0.2500000000 0.9190159823 10.7932407453 1.7990551825 43.3510637374 0.7632266015 0.2500000000 0.9709274233 3.2887796611 1.7990551825 43.3628356522 0.2357570173 0.2500000000 0.9709588544 -- max. stress : 0.0000039777 -- -- force acting on the unit cell -- a_vector 0.0000565962 -0.0000000000 -0.0000033522 b_vector 0.0000000000 0.0000180929 0.0000000000 c_vector -0.0000109025 0.0000000000 -0.0000801484 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0012633478 -0.0000000000 -0.0000876723 b_vector 0.0000000000 0.0001910142 0.0000000000 c_vector -0.0002785415 -0.0000000000 -0.0067124009 max: 0.0067124009 -- new lattice -- a_vector 14.2260194993 -0.0000000000 -0.0197438911 b_vector -0.0000000000 7.1964117443 -0.0000000000 c_vector -0.0676368105 0.0000000000 44.6578679228 -- new cps and pos -- 4.2861336959 5.3973088082 12.0481041434 0.3025716550 0.7500000000 0.2699205906 8.4017321494 5.3973088082 10.6329165145 0.5917223707 0.7500000000 0.2383588808 3.8048294915 1.7991029361 9.3083852402 0.2684472338 0.2500000000 0.2085564284 10.4608618744 1.7991029361 9.1324080520 0.7363068376 0.2500000000 0.2048227119 0.0624259067 1.7991029361 6.8556987773 0.0051180441 0.2500000000 0.1535182969 6.9807810884 1.7991029361 6.1823564881 0.4913643836 0.2500000000 0.1386554760 -0.0003273384 5.3973088082 4.2077805205 0.0004249671 0.7500000000 0.0942227900 7.1253579148 5.3973088082 3.6066768791 0.5012530326 0.7500000000 0.0809840177 3.3663766077 5.3973088082 1.2936444622 0.2367733985 0.7500000000 0.0290725767 10.8701713231 5.3973088082 1.2818265139 0.7642429827 0.7500000000 0.0290411456 9.8722489929 1.7991029361 32.5900198883 0.6974283450 0.2500000000 0.7300794094 5.7566505394 1.7991029361 34.0052075172 0.4082776293 0.2500000000 0.7616411192 10.3535531973 5.3973088082 35.3297387915 0.7315527662 0.7500000000 0.7914435716 3.6975208144 5.3973088082 35.5057159797 0.2636931624 0.7500000000 0.7951772881 -0.1300627172 5.3973088082 37.8021691454 -0.0051180441 0.7500000000 0.8464817031 7.1776016004 5.3973088082 38.4557675436 0.5086356164 0.7500000000 0.8613445240 -0.0673094721 1.7991029361 40.4500874023 -0.0004249671 0.2500000000 0.9057772100 7.0330247740 1.7991029361 41.0314471526 0.4987469674 0.2500000000 0.9190159823 10.7920060811 1.7991029361 43.3444795695 0.7632266015 0.2500000000 0.9709274233 3.2882113657 1.7991029361 43.3562975177 0.2357570173 0.2500000000 0.9709588544 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4417 0.0000 0.0002 14.2260 -0.0000 -0.0676 0.0000 0.8731 0.0000 -0.0000 7.1964 0.0000 0.0007 -0.0000 0.1407 -0.0197 -0.0000 44.6579 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.22603 a2= 7.19641 a3= 44.65792 a.u. a = 90.00000 b = 90.16630 g = 90.00000 deg. axis angle 19.58565 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4417 0.0000 0.0002 14.2260 -0.0000 -0.0676 0.0000 0.8731 0.0000 -0.0000 7.1964 0.0000 0.0007 -0.0000 0.1407 -0.0197 -0.0000 44.6579 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.286133696 5.397308808 12.048104143 0.000000000 2 8.401732149 5.397308808 10.632916515 0.000000000 3 3.804829492 1.799102936 9.308385240 0.000000000 4 10.460861874 1.799102936 9.132408052 0.000000000 5 0.062425907 1.799102936 6.855698777 0.000000000 6 6.980781088 1.799102936 6.182356488 0.000000000 7 -0.000327338 5.397308808 4.207780521 0.000000000 8 7.125357915 5.397308808 3.606676879 0.000000000 9 3.366376608 5.397308808 1.293644462 0.000000000 10 10.870171323 5.397308808 1.281826514 0.000000000 11 9.872248993 1.799102936 32.590019888 0.000000000 12 5.756650539 1.799102936 34.005207517 0.000000000 13 10.353553197 5.397308808 35.329738791 0.000000000 14 3.697520814 5.397308808 35.505715980 0.000000000 15 -0.130062717 5.397308808 37.802169145 0.000000000 16 7.177601600 5.397308808 38.455767544 0.000000000 17 -0.067309472 1.799102936 40.450087402 0.000000000 18 7.033024774 1.799102936 41.031447153 0.000000000 19 10.792006081 1.799102936 43.344479569 0.000000000 20 3.288211366 1.799102936 43.356297518 0.000000000 === Symmetrized internal coordinates === 1 0.302571655 0.750000000 0.269920591 2 0.591722371 0.750000000 0.238358881 3 0.268447234 0.250000000 0.208556428 4 0.736306838 0.250000000 0.204822712 5 0.005118044 0.250000000 0.153518297 6 0.491364384 0.250000000 0.138655476 7 0.000424967 0.750000000 0.094222790 8 0.501253033 0.750000000 0.080984018 9 0.236773399 0.750000000 0.029072577 10 0.764242983 0.750000000 0.029041146 11 0.697428345 0.250000000 0.730079409 12 0.408277629 0.250000000 0.761641119 13 0.731552766 0.750000000 0.791443572 14 0.263693162 0.750000000 0.795177288 15 -0.005118044 0.750000000 0.846481703 16 0.508635616 0.750000000 0.861344524 17 -0.000424967 0.250000000 0.905777210 18 0.498746967 0.250000000 0.919015982 19 0.763226601 0.250000000 0.970927423 20 0.235757017 0.250000000 0.970958854 === Lattice parameters === a ,b ,c = 14.22603320 7.19641174 44.65791914 Bohr alpha,beta,gamma = 90.00000000 90.16629671 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 -0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 3.5982 0.0000 1.0000 0.0000 0.5000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 -0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 3.5982 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 57 KNXP,KNYP,KNZP = 19 10 57 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 57 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 4965 39525 39525 !pwBS kgp_reduced = 39525 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 39525 !kgp = 39525 !kgp_reduced = 39525 !|| ista_kngp, iend_kngp = 1, 1977, mp_kngp = 1977, kngp = 39525 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 768 n_rGpv = 19 10 57 mmdim = 38 20 114 !pwBS: g_list size = 38 20 114 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 243906240 247343552 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 247343680 252088512 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1103 -0.3274 0.0702 -0.2500 -0.3750 0.5000 0.5000 2 -0.1103 -0.1091 0.0702 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 4966 4966 6161 !# JJT(=sum(iba)) = 9883 MEAN GRV = 3.99944923 !# pwbs kg_gamma = 0 ! iba( 1) = 4917, nbase( 4917, 1) = 6161 ! iba( 2) = 4966, nbase( 4966, 2) = 5577 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 1977, mp_kgpm = 1977, kgpm = 39525 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4917 <> !|| ik = 2 iba( 2) = 4966 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002088398164 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2088398164D-02 alf = 2.166667 aamin = 13.000000 ! kg = 39525 newldg = 13157 Ewald sum = 0.182584645541D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 16 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.83500 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 15 m_ES_Vnonlocal_W 0.03300 8 3 4 11 betar_dot_Psi 0.02900 12 4 5 13 m_ES_WF_in_Rspace(1) 0.02800 42 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 10 modified_gram_schmidt 0.01500 4 8 9 16 evolve_WFs_in_subspace 0.01500 2 9 10 4 m_PP_local_part 0.01300 1 10 11 12 energy_eigen_values 0.01000 4 11 12 22 m_CD_softpart 0.00700 1 12 13 7 m_CD_initial_CD_by_Gauss_func_kt 0.00100 1 13 14 23 m_CD_hardpart 0.00100 1 14 15 6 m_IS_structure_factor 0.00100 1 15 16 30 m_CD_wd_chgq 0.00100 1 16 <> ---- iteration(total, unitcell, ionic, elelctronic) = 10950 293 1 1 ---- TOTAL ENERGY FOR 10950 -TH ITER= -48.891420852887 edel = 0.297136D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.589795499522 HA= 196.768064240946 XC= -21.993717346223 LO= -475.395228518913 NL= 17.555574624112 EW= 182.584645541382 PC= 0.000000000000 EN= -0.000554893714 PHYSICALLY CORRECT ENERGY = -48.891143406031 ### Warning(4202): Number of <> = 642, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines (10950) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05900 22.96 6 1 2 17 decide_correction_vector 0.05500 21.40 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 16.73 54 3 4 20 prepare_Hloc_phi 0.04000 15.56 6 4 5 15 m_ES_Vnonlocal_W 0.03700 14.40 8 5 6 8 m_XC_cal_potential 0.02400 9.34 2 6 7 11 betar_dot_Psi 0.02100 8.17 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.84 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.67 6 9 10 22 m_CD_softpart 0.00700 2.72 1 10 Total cputime of ( 10950 )-th iteration 0.25700 / 2373.774 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10951 293 1 2 ---- TOTAL ENERGY FOR 10951 -TH ITER= -75.901023390997 edel = -0.270096D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.738276619714 HA= 279.922490939735 XC= -24.252453898973 LO= -567.537905026494 NL= 20.643922433639 EW= 182.584645541382 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10952 293 1 3 ---- TOTAL ENERGY FOR 10952 -TH ITER= -77.687785102950 edel = -0.178676D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.677461276782 HA= 276.811698831052 XC= -24.379890355378 LO= -564.018422748561 NL= 19.636722351773 EW= 182.584645541382 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10953 293 1 4 ---- TOTAL ENERGY FOR 10953 -TH ITER= -78.179053817406 edel = -0.491269D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.224666874515 HA= 272.649856280809 XC= -24.274563717962 LO= -559.268557132553 NL= 18.904898336404 EW= 182.584645541382 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10954 293 1 5 ---- TOTAL ENERGY FOR 10954 -TH ITER= -78.448425942021 edel = -0.269372D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.348570837264 HA= 268.092557442267 XC= -23.967025340959 LO= -553.163164083726 NL= 17.655989661750 EW= 182.584645541382 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10955 293 1 6 ---- TOTAL ENERGY FOR 10955 -TH ITER= -78.479621154702 edel = -0.311952D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.333262676640 HA= 267.413623940516 XC= -23.960707292631 LO= -552.449257888931 NL= 17.598811868321 EW= 182.584645541382 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines (10955) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06700 25.19 6 1 2 17 decide_correction_vector 0.06000 22.56 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 16.17 54 3 4 20 prepare_Hloc_phi 0.03800 14.29 6 4 5 15 m_ES_Vnonlocal_W 0.03600 13.53 8 5 6 8 m_XC_cal_potential 0.02400 9.02 2 6 7 11 betar_dot_Psi 0.02300 8.65 10 7 8 19 m_ES_orthogonal_phi_to_WFs 0.01600 6.02 6 8 9 16 evolve_WFs_in_subspace 0.01400 5.26 2 9 10 22 m_CD_softpart 0.00700 2.63 1 10 Total cputime of ( 10955 )-th iteration 0.26600 / 2375.065 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10956 293 1 7 ---- TOTAL ENERGY FOR 10956 -TH ITER= -78.507634150236 edel = -0.280130D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.322053917716 HA= 266.418618844306 XC= -23.955582861241 LO= -551.358250997941 NL= 17.480881405543 EW= 182.584645541382 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines (10956) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06300 24.61 6 1 2 17 decide_correction_vector 0.05500 21.48 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 17.19 54 3 4 20 prepare_Hloc_phi 0.03900 15.23 6 4 5 15 m_ES_Vnonlocal_W 0.03300 12.89 8 5 6 8 m_XC_cal_potential 0.02400 9.38 2 6 7 11 betar_dot_Psi 0.02300 8.98 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.86 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.69 6 9 10 22 m_CD_softpart 0.00700 2.73 1 10 Total cputime of ( 10956 )-th iteration 0.25600 / 2375.321 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10957 293 1 8 ---- TOTAL ENERGY FOR 10957 -TH ITER= -78.516212827274 edel = -0.857868D-02 : SOLVER = SUBMAT + PKOSUGI KI= 30.306407020939 HA= 266.095174637620 XC= -23.949528333108 LO= -551.016178009548 NL= 17.463266315442 EW= 182.584645541382 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10958 293 1 9 ---- TOTAL ENERGY FOR 10958 -TH ITER= -78.561241329739 edel = -0.450285D-01 : SOLVER = SUBMAT + RMM3 KI= 30.223005051416 HA= 263.762115100079 XC= -23.920010563544 LO= -548.655556097327 NL= 17.444559638255 EW= 182.584645541382 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1007, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines (10958) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03200 20.38 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02700 17.20 36 2 3 11 betar_dot_Psi 0.02300 14.65 10 3 4 8 m_XC_cal_potential 0.02300 14.65 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.55 2 5 6 10 modified_gram_schmidt 0.01200 7.64 2 6 7 22 m_CD_softpart 0.00700 4.46 1 7 8 12 energy_eigen_values 0.00500 3.18 2 8 9 23 m_CD_hardpart 0.00100 0.64 1 9 Total cputime of ( 10958 )-th iteration 0.15700 / 2375.735 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10959 293 1 10 ---- TOTAL ENERGY FOR 10959 -TH ITER= -78.578112139461 edel = -0.168708D-01 : SOLVER = SUBMAT + RMM3 KI= 30.150222503367 HA= 261.770800718339 XC= -23.893874357613 LO= -546.599960061657 NL= 17.410053516721 EW= 182.584645541382 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 740, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10960 293 1 11 ---- TOTAL ENERGY FOR 10960 -TH ITER= -78.593439674437 edel = -0.153275D-01 : SOLVER = SUBMAT + RMM3 KI= 30.141395157018 HA= 261.239414008288 XC= -23.889471438480 LO= -546.080588780957 NL= 17.411165838311 EW= 182.584645541382 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2958, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10961 293 1 12 ---- TOTAL ENERGY FOR 10961 -TH ITER= -78.600288386930 edel = -0.684871D-02 : SOLVER = SUBMAT + RMM3 KI= 30.122495145753 HA= 259.963757096572 XC= -23.881395284659 LO= -544.790196656398 NL= 17.400405770420 EW= 182.584645541382 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3168, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10962 293 1 13 ---- TOTAL ENERGY FOR 10962 -TH ITER= -78.603466592509 edel = -0.317821D-02 : SOLVER = SUBMAT + RMM3 KI= 30.097868305087 HA= 259.299321021670 XC= -23.871867630766 LO= -544.108035897892 NL= 17.394602068010 EW= 182.584645541382 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3275, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10963 293 1 14 ---- TOTAL ENERGY FOR 10963 -TH ITER= -78.604093613574 edel = -0.627021D-03 : SOLVER = SUBMAT + RMM3 KI= 30.092109925215 HA= 259.091757963811 XC= -23.867919495631 LO= -543.896711738284 NL= 17.392024189932 EW= 182.584645541382 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2812, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10964 293 1 15 ---- TOTAL ENERGY FOR 10964 -TH ITER= -78.604722075600 edel = -0.628462D-03 : SOLVER = SUBMAT + RMM3 KI= 30.068844476781 HA= 258.664664569107 XC= -23.859471060093 LO= -543.439253542902 NL= 17.375847940126 EW= 182.584645541382 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1653, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10965 293 1 16 ---- TOTAL ENERGY FOR 10965 -TH ITER= -78.604885089685 edel = -0.163014D-03 : SOLVER = SUBMAT + RMM3 KI= 30.069692317059 HA= 258.854098466943 XC= -23.859811177756 LO= -543.632754432470 NL= 17.379244195156 EW= 182.584645541382 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10966 293 1 17 ---- TOTAL ENERGY FOR 10966 -TH ITER= -78.605000370758 edel = -0.115281D-03 : SOLVER = SUBMAT + RMM3 KI= 30.061170803916 HA= 258.794997326219 XC= -23.856973214813 LO= -543.563803245514 NL= 17.374962418051 EW= 182.584645541382 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10967 293 1 18 ---- TOTAL ENERGY FOR 10967 -TH ITER= -78.605019147457 edel = -0.187767D-04 : SOLVER = SUBMAT + RMM3 KI= 30.059481343318 HA= 258.789359580477 XC= -23.856422616992 LO= -543.557009117232 NL= 17.374926121591 EW= 182.584645541382 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10968 293 1 19 ---- TOTAL ENERGY FOR 10968 -TH ITER= -78.605043053939 edel = -0.239065D-04 : SOLVER = SUBMAT + RMM3 KI= 30.059964442830 HA= 258.746158422689 XC= -23.856477798861 LO= -543.514833130439 NL= 17.375499468459 EW= 182.584645541382 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10969 293 1 20 ---- TOTAL ENERGY FOR 10969 -TH ITER= -78.605047531211 edel = -0.447727D-05 : SOLVER = SUBMAT + RMM3 KI= 30.059689672325 HA= 258.726750177778 XC= -23.856334873174 LO= -543.495327040470 NL= 17.375528990947 EW= 182.584645541382 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10970 293 1 21 ---- TOTAL ENERGY FOR 10970 -TH ITER= -78.605050237101 edel = -0.270589D-05 : SOLVER = SUBMAT + RMM3 KI= 30.059317802823 HA= 258.727123836174 XC= -23.856208592198 LO= -543.495247849108 NL= 17.375319023825 EW= 182.584645541382 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10971 293 1 22 ---- TOTAL ENERGY FOR 10971 -TH ITER= -78.605050974175 edel = -0.737074D-06 : SOLVER = SUBMAT + RMM3 KI= 30.059403849844 HA= 258.730908067485 XC= -23.856239125101 LO= -543.499212537642 NL= 17.375443229857 EW= 182.584645541382 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10972 293 1 23 ---- TOTAL ENERGY FOR 10972 -TH ITER= -78.605051308480 edel = -0.334305D-06 : SOLVER = SUBMAT + RMM3 KI= 30.059304269863 HA= 258.728741011597 XC= -23.856199542770 LO= -543.496943377104 NL= 17.375400788553 EW= 182.584645541382 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10973 293 1 24 ---- TOTAL ENERGY FOR 10973 -TH ITER= -78.605051492866 edel = -0.184386D-06 : SOLVER = SUBMAT + RMM3 KI= 30.059503265058 HA= 258.736675319172 XC= -23.856277717126 LO= -543.505108416898 NL= 17.375510515545 EW= 182.584645541382 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10974 293 1 25 ---- TOTAL ENERGY FOR 10974 -TH ITER= -78.605051635907 edel = -0.143041D-06 : SOLVER = SUBMAT + RMM3 KI= 30.059384577525 HA= 258.734292799556 XC= -23.856230763841 LO= -543.502599247921 NL= 17.375455457392 EW= 182.584645541382 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10975 293 1 26 ---- TOTAL ENERGY FOR 10975 -TH ITER= -78.605051743784 edel = -0.107877D-06 : SOLVER = SUBMAT + RMM3 KI= 30.059322978922 HA= 258.734368077308 XC= -23.856207924901 LO= -543.502626378768 NL= 17.375445962272 EW= 182.584645541382 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10976 293 1 27 ---- TOTAL ENERGY FOR 10976 -TH ITER= -78.605051774894 edel = -0.311096D-07 : SOLVER = SUBMAT + RMM3 KI= 30.059328800673 HA= 258.735401147903 XC= -23.856209026184 LO= -543.503659997695 NL= 17.375441759026 EW= 182.584645541382 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10977 293 1 28 ---- TOTAL ENERGY FOR 10977 -TH ITER= -78.605051807644 edel = -0.327506D-07 : SOLVER = SUBMAT + RMM3 KI= 30.059332701283 HA= 258.734532511399 XC= -23.856209745615 LO= -543.502788239707 NL= 17.375435423613 EW= 182.584645541382 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10978 293 1 29 ---- TOTAL ENERGY FOR 10978 -TH ITER= -78.605051810765 edel = -0.312068D-08 : SOLVER = SUBMAT + RMM3 KI= 30.059306903122 HA= 258.733743065165 XC= -23.856199170789 LO= -543.501970927150 NL= 17.375422777505 EW= 182.584645541382 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10979 293 1 30 ---- TOTAL ENERGY FOR 10979 -TH ITER= -78.605051822846 edel = -0.120813D-07 : SOLVER = SUBMAT + RMM3 KI= 30.059312198868 HA= 258.733916473683 XC= -23.856201287021 LO= -543.502155143034 NL= 17.375430393276 EW= 182.584645541382 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10980 293 1 31 ---- TOTAL ENERGY FOR 10980 -TH ITER= -78.605051826055 edel = -0.320871D-08 : SOLVER = SUBMAT + RMM3 KI= 30.059310103104 HA= 258.733959729077 XC= -23.856200269171 LO= -543.502196444991 NL= 17.375429514544 EW= 182.584645541382 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10981 293 1 32 ---- TOTAL ENERGY FOR 10981 -TH ITER= -78.605051827762 edel = -0.170726D-08 : SOLVER = SUBMAT + RMM3 KI= 30.059307588191 HA= 258.733857695222 XC= -23.856199327655 LO= -543.502090894313 NL= 17.375427569410 EW= 182.584645541382 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1707D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.990672264867D-03 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 10981 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.286134 5.397309 12.048104 -0.000150 0.000000 0.000979 0.000991 !forc 2 11 9.872249 1.799103 32.590020 0.000150 0.000000 -0.000979 0.000991 !forc 3 2 8.401732 5.397309 10.632917 -0.000013 0.000000 0.000896 0.000896 !forc 4 12 5.756651 1.799103 34.005208 0.000013 0.000000 -0.000896 0.000896 !forc 5 3 3.804829 1.799103 9.308385 0.000005 0.000000 0.000769 0.000769 !forc 6 13 10.353553 5.397309 35.329739 -0.000005 0.000000 -0.000769 0.000769 !forc 7 4 10.460862 1.799103 9.132408 0.000022 0.000000 0.000757 0.000758 !forc 8 14 3.697521 5.397309 35.505716 -0.000022 0.000000 -0.000757 0.000758 !forc 9 6 6.980781 1.799103 6.182356 0.000020 0.000000 0.000519 0.000519 !forc 10 16 7.177602 5.397309 38.455768 -0.000020 0.000000 -0.000519 0.000519 STRESS TENSOR KI 0.0043565441 0.0000000000 0.0000094203 0.0000000000 0.0043692165 0.0000000000 0.0000094203 0.0000000000 0.0044238380 STRESS TENSOR G1 -0.0004317262 -0.0000000000 -0.0000046389 -0.0000000000 -0.0004300315 -0.0000000000 -0.0000046389 -0.0000000000 -0.0004419046 STRESS TENSOR G2 0.0003059889 0.0000000000 0.0000030751 0.0000000000 0.0003059202 0.0000000000 0.0000030751 0.0000000000 0.0003121077 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014728818 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014728818 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014728818 STRESS TENSOR XC -0.0015986191 -0.0000000000 -0.0000015637 -0.0000000000 -0.0015969932 -0.0000000000 -0.0000015637 -0.0000000000 -0.0016026787 STRESS TENSOR LO -0.1143398630 -0.0000000000 0.0010340192 -0.0000000000 -0.1163097324 0.0000000000 0.0010340192 0.0000000000 0.1098113513 STRESS TENSOR HA 0.0550428345 0.0000000000 -0.0003300571 0.0000000000 0.0558662374 -0.0000000000 -0.0003300571 -0.0000000000 -0.0543168836 STRESS TENSOR NL 0.0053304814 0.0000000000 -0.0000541198 0.0000000000 0.0053337481 0.0000000000 -0.0000541198 0.0000000000 0.0052999740 STRESS TENSOR EW 0.0512130892 0.0000000000 -0.0006579120 0.0000000000 0.0523401225 -0.0000000000 -0.0006579120 -0.0000000000 -0.0636169162 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000044671 0.0000000000 -0.0000002131 0.0000000000 0.0000025989 -0.0000000000 -0.0000002131 -0.0000000000 -0.0000013154 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000044671 0.0000000000 -0.0000002131 0.0000000000 0.0000025989 -0.0000000000 -0.0000002131 -0.0000000000 -0.0000013154 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.28613370 5.39730881 12.04810414 0.3025717 0.7500000 0.2699206 !ion 2 8.40173215 5.39730881 10.63291651 0.5917224 0.7500000 0.2383589 !ion 3 3.80482949 1.79910294 9.30838524 0.2684472 0.2500000 0.2085564 !ion 4 10.46086187 1.79910294 9.13240805 0.7363068 0.2500000 0.2048227 !ion 5 0.06242591 1.79910294 6.85569878 0.0051180 0.2500000 0.1535183 !ion 6 6.98078109 1.79910294 6.18235649 0.4913644 0.2500000 0.1386555 !ion 7 -0.00032734 5.39730881 4.20778052 0.0004250 0.7500000 0.0942228 !ion 8 7.12535791 5.39730881 3.60667688 0.5012530 0.7500000 0.0809840 !ion 9 3.36637661 5.39730881 1.29364446 0.2367734 0.7500000 0.0290726 !ion 10 10.87017132 5.39730881 1.28182651 0.7642430 0.7500000 0.0290411 !ion 11 9.87224899 1.79910294 32.59001989 0.6974283 0.2500000 0.7300794 !ion 12 5.75665054 1.79910294 34.00520752 0.4082776 0.2500000 0.7616411 !ion 13 10.35355320 5.39730881 35.32973879 0.7315528 0.7500000 0.7914436 !ion 14 3.69752081 5.39730881 35.50571598 0.2636932 0.7500000 0.7951773 !ion 15 -0.13006272 5.39730881 37.80216915 -0.0051180 0.7500000 0.8464817 !ion 16 7.17760160 5.39730881 38.45576754 0.5086356 0.7500000 0.8613445 !ion 17 -0.06730947 1.79910294 40.45008740 -0.0004250 0.2500000 0.9057772 !ion 18 7.03302477 1.79910294 41.03144715 0.4987470 0.2500000 0.9190160 !ion 19 10.79200608 1.79910294 43.34447957 0.7632266 0.2500000 0.9709274 !ion 20 3.28821137 1.79910294 43.35629752 0.2357570 0.2500000 0.9709589 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.06342936 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.013143 0.023691 0.030727 0.078155 0.089531 0.105874 ik = 2 0.036924 0.049613 0.056290 0.105885 0.107240 0.137565 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 13 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07400 3 1 2 15 m_ES_Vnonlocal_W 0.03200 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 36 3 4 11 betar_dot_Psi 0.02400 10 4 5 16 evolve_WFs_in_subspace 0.01500 2 5 6 26 m_Force_term_drv_of_flmt 0.01400 1 6 7 10 modified_gram_schmidt 0.01300 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00400 2 9 10 25 m_CD_mix_pulay 0.00200 1 10 11 23 m_CD_hardpart 0.00100 1 11 12 28 m_Force_term_Elocal_and_Epc 0.00100 1 12 13 30 m_CD_wd_chgq 0.00100 1 13 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.302572 0.750000 0.269921 4.2861 5.3973 12.0481 1 1 1 !** 2 0.591722 0.750000 0.238359 8.4017 5.3973 10.6329 1 1 1 !** 3 0.268447 0.250000 0.208556 3.8048 1.7991 9.3084 1 1 1 !** 4 0.736307 0.250000 0.204823 10.4609 1.7991 9.1324 1 1 1 !** 5 0.005118 0.250000 0.153518 0.0624 1.7991 6.8557 1 1 1 !** 6 0.491364 0.250000 0.138655 6.9808 1.7991 6.1824 1 1 1 !** 7 0.000425 0.750000 0.094223 -0.0003 5.3973 4.2078 1 1 1 !** 8 0.501253 0.750000 0.080984 7.1254 5.3973 3.6067 1 1 1 !** 9 0.236773 0.750000 0.029073 3.3664 5.3973 1.2936 1 1 1 !** 10 0.764243 0.750000 0.029041 10.8702 5.3973 1.2818 1 1 1 !** 11 0.697428 0.250000 0.730079 9.8722 1.7991 32.5900 1 1 1 !** 12 0.408278 0.250000 0.761641 5.7567 1.7991 34.0052 1 1 1 !** 13 0.731553 0.750000 0.791444 10.3536 5.3973 35.3297 1 1 1 !** 14 0.263693 0.750000 0.795177 3.6975 5.3973 35.5057 1 1 1 !** 15 -0.005118 0.750000 0.846482 -0.1301 5.3973 37.8022 1 1 1 !** 16 0.508636 0.750000 0.861345 7.1776 5.3973 38.4558 1 1 1 !** 17 -0.000425 0.250000 0.905777 -0.0673 1.7991 40.4501 1 1 1 !** 18 0.498747 0.250000 0.919016 7.0330 1.7991 41.0314 1 1 1 !** 19 0.763227 0.250000 0.970927 10.7920 1.7991 43.3445 1 1 1 !** 20 0.235757 0.250000 0.970959 3.2882 1.7991 43.3563 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2260194993 -0.0000000000 -0.0197438911 b_vector -0.0000000000 7.1964117443 -0.0000000000 c_vector -0.0676368105 0.0000000000 44.6578679228 -- stress tensor obtained from iteration_unit_cell 293 -- 0.0000044671 0.0000000000 -0.0000002131 0.0000000000 0.0000025989 -0.0000000000 -0.0000002131 -0.0000000000 -0.0000013154 -- current cps and pos -- 4.2861336959 5.3973088082 12.0481041434 0.3025716550 0.7500000000 0.2699205906 8.4017321494 5.3973088082 10.6329165145 0.5917223707 0.7500000000 0.2383588808 3.8048294915 1.7991029361 9.3083852402 0.2684472338 0.2500000000 0.2085564284 10.4608618744 1.7991029361 9.1324080520 0.7363068376 0.2500000000 0.2048227119 0.0624259067 1.7991029361 6.8556987773 0.0051180441 0.2500000000 0.1535182969 6.9807810884 1.7991029361 6.1823564881 0.4913643836 0.2500000000 0.1386554760 -0.0003273384 5.3973088082 4.2077805205 0.0004249671 0.7500000000 0.0942227900 7.1253579148 5.3973088082 3.6066768791 0.5012530326 0.7500000000 0.0809840177 3.3663766077 5.3973088082 1.2936444622 0.2367733985 0.7500000000 0.0290725767 10.8701713231 5.3973088082 1.2818265139 0.7642429827 0.7500000000 0.0290411456 9.8722489929 1.7991029361 32.5900198883 0.6974283450 0.2500000000 0.7300794094 5.7566505394 1.7991029361 34.0052075172 0.4082776293 0.2500000000 0.7616411192 10.3535531973 5.3973088082 35.3297387915 0.7315527662 0.7500000000 0.7914435716 3.6975208144 5.3973088082 35.5057159797 0.2636931624 0.7500000000 0.7951772881 -0.1300627172 5.3973088082 37.8021691454 -0.0051180441 0.7500000000 0.8464817031 7.1776016004 5.3973088082 38.4557675436 0.5086356164 0.7500000000 0.8613445240 -0.0673094721 1.7991029361 40.4500874023 -0.0004249671 0.2500000000 0.9057772100 7.0330247740 1.7991029361 41.0314471526 0.4987469674 0.2500000000 0.9190159823 10.7920060811 1.7991029361 43.3444795695 0.7632266015 0.2500000000 0.9709274233 3.2882113657 1.7991029361 43.3562975177 0.2357570173 0.2500000000 0.9709588544 -- max. stress : 0.0000044671 -- -- force acting on the unit cell -- a_vector 0.0000635537 -0.0000000000 -0.0000030057 b_vector 0.0000000000 0.0000187031 0.0000000000 c_vector -0.0000098191 0.0000000000 -0.0000587282 !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0007869440 0.0000000000 -0.0000626562 b_vector 0.0000000000 0.0001504953 0.0000000000 c_vector -0.0001993644 0.0000000000 -0.0046167360 max: 0.0046167360 -- new lattice -- a_vector 14.2252325554 -0.0000000000 -0.0198065473 b_vector -0.0000000000 7.1965622396 -0.0000000000 c_vector -0.0678361750 0.0000000000 44.6532511868 -- new cps and pos -- 4.2858417764 5.3974216797 12.0468390333 0.3025716550 0.7500000000 0.2699205906 8.4012189768 5.3974216797 10.6317789994 0.5917223707 0.7500000000 0.2383588808 3.8045766598 1.7991405599 9.3074055704 0.2684472338 0.2500000000 0.2085564284 10.4602416078 1.7991405599 9.1314163054 0.7363068376 0.2500000000 0.2048227119 0.0623912730 1.7991405599 6.8549897032 0.0051180441 0.2500000000 0.1535182969 6.9803667692 1.7991405599 6.1816855653 0.4913643836 0.2500000000 0.1386554760 -0.0003464575 5.3974216797 4.2073454922 0.0004249671 0.7500000000 0.0942227900 7.1249473114 5.3974216797 3.6062715907 0.5012530326 0.7500000000 0.0809840177 3.3661844842 5.3974216797 1.2934954065 0.2367733985 0.7500000000 0.0290725767 10.8695641169 5.3974216797 1.2816445541 0.7642429827 0.7500000000 0.0290411456 9.8715546040 1.7991405599 32.5866056062 0.6974283450 0.2500000000 0.7300794094 5.7561774036 1.7991405599 34.0016656401 0.4082776293 0.2500000000 0.7616411192 10.3528197206 5.3974216797 35.3260390691 0.7315527662 0.7500000000 0.7914435716 3.6971547726 5.3974216797 35.5020283341 0.2636931624 0.7500000000 0.7951772881 -0.1302274479 5.3974216797 37.7982614836 -0.0051180441 0.7500000000 0.8464817031 7.1770296112 5.3974216797 38.4517590742 0.5086356164 0.7500000000 0.8613445240 -0.0674897175 1.7991405599 40.4459056947 -0.0004249671 0.2500000000 0.9057772100 7.0324490690 1.7991405599 41.0271730488 0.4987469674 0.2500000000 0.9190159823 10.7912118962 1.7991405599 43.3399492330 0.7632266015 0.2500000000 0.9709274233 3.2878322635 1.7991405599 43.3518000854 0.2357570173 0.2500000000 0.9709588544 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4417 0.0000 0.0002 14.2252 -0.0000 -0.0678 0.0000 0.8731 0.0000 -0.0000 7.1966 0.0000 0.0007 -0.0000 0.1407 -0.0198 -0.0000 44.6533 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.22525 a2= 7.19656 a3= 44.65330 a.u. a = 90.00000 b = 90.16682 g = 90.00000 deg. axis angle 19.58662 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4417 0.0000 0.0002 14.2252 -0.0000 -0.0678 0.0000 0.8731 0.0000 -0.0000 7.1966 0.0000 0.0007 -0.0000 0.1407 -0.0198 -0.0000 44.6533 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.285841776 5.397421680 12.046839033 0.000000000 2 8.401218977 5.397421680 10.631778999 0.000000000 3 3.804576660 1.799140560 9.307405570 0.000000000 4 10.460241608 1.799140560 9.131416305 0.000000000 5 0.062391273 1.799140560 6.854989703 0.000000000 6 6.980366769 1.799140560 6.181685565 0.000000000 7 -0.000346457 5.397421680 4.207345492 0.000000000 8 7.124947311 5.397421680 3.606271591 0.000000000 9 3.366184484 5.397421680 1.293495407 0.000000000 10 10.869564117 5.397421680 1.281644554 0.000000000 11 9.871554604 1.799140560 32.586605606 0.000000000 12 5.756177404 1.799140560 34.001665640 0.000000000 13 10.352819721 5.397421680 35.326039069 0.000000000 14 3.697154773 5.397421680 35.502028334 0.000000000 15 -0.130227448 5.397421680 37.798261484 0.000000000 16 7.177029611 5.397421680 38.451759074 0.000000000 17 -0.067489717 1.799140560 40.445905695 0.000000000 18 7.032449069 1.799140560 41.027173049 0.000000000 19 10.791211896 1.799140560 43.339949233 0.000000000 20 3.287832264 1.799140560 43.351800085 0.000000000 === Symmetrized internal coordinates === 1 0.302571655 0.750000000 0.269920591 2 0.591722371 0.750000000 0.238358881 3 0.268447234 0.250000000 0.208556428 4 0.736306838 0.250000000 0.204822712 5 0.005118044 0.250000000 0.153518297 6 0.491364384 0.250000000 0.138655476 7 0.000424967 0.750000000 0.094222790 8 0.501253033 0.750000000 0.080984018 9 0.236773399 0.750000000 0.029072577 10 0.764242983 0.750000000 0.029041146 11 0.697428345 0.250000000 0.730079409 12 0.408277629 0.250000000 0.761641119 13 0.731552766 0.750000000 0.791443572 14 0.263693162 0.750000000 0.795177288 15 -0.005118044 0.750000000 0.846481703 16 0.508635616 0.750000000 0.861344524 17 -0.000424967 0.250000000 0.905777210 18 0.498746967 0.250000000 0.919015982 19 0.763226601 0.250000000 0.970927423 20 0.235757017 0.250000000 0.970958854 === Lattice parameters === a ,b ,c = 14.22524634 7.19656224 44.65330271 Bohr alpha,beta,gamma = 90.00000000 90.16681825 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 3.5983 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 3.5983 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 57 KNXP,KNYP,KNZP = 19 10 57 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 57 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 4961 39517 39517 !pwBS kgp_reduced = 39517 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 39517 !kgp = 39517 !kgp_reduced = 39517 !|| ista_kngp, iend_kngp = 1, 1976, mp_kngp = 1976, kngp = 39517 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 768 n_rGpv = 19 10 57 mmdim = 38 20 114 !pwBS: g_list size = 38 20 114 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 243905984 252048512 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 247229440 247229568 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1103 -0.3274 0.0702 -0.2500 -0.3750 0.5000 0.5000 2 -0.1103 -0.1091 0.0702 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 4966 4966 6161 !# JJT(=sum(iba)) = 9883 MEAN GRV = 3.99970377 !# pwbs kg_gamma = 0 ! iba( 1) = 4917, nbase( 4917, 1) = 6161 ! iba( 2) = 4966, nbase( 4966, 2) = 5577 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 1976, mp_kgpm = 1976, kgpm = 39517 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4917 <> !|| ik = 2 iba( 2) = 4966 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002088685976 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2088685976D-02 alf = 2.166667 aamin = 13.000000 ! kg = 39517 newldg = 13147 Ewald sum = 0.182562496744D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 16 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.83400 1 1 2 8 m_XC_cal_potential 0.08700 4 2 3 13 m_ES_WF_in_Rspace(1) 0.03400 42 3 4 15 m_ES_Vnonlocal_W 0.03200 8 4 5 11 betar_dot_Psi 0.02800 12 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 10 modified_gram_schmidt 0.01600 4 7 8 16 evolve_WFs_in_subspace 0.01500 2 8 9 26 m_Force_term_drv_of_flmt 0.01400 1 9 10 4 m_PP_local_part 0.01300 1 10 11 12 energy_eigen_values 0.01000 4 11 12 22 m_CD_softpart 0.00700 1 12 13 25 m_CD_mix_pulay 0.00200 1 13 14 23 m_CD_hardpart 0.00100 1 14 15 28 m_Force_term_Elocal_and_Epc 0.00100 1 15 16 30 m_CD_wd_chgq 0.00100 1 16 <> ---- iteration(total, unitcell, ionic, elelctronic) = 10982 294 1 1 ---- TOTAL ENERGY FOR 10982 -TH ITER= -48.840909362971 edel = 0.297641D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.608931082987 HA= 196.054386407973 XC= -21.995174492560 LO= -474.593312092670 NL= 17.521827291172 EW= 182.562496744201 PC= 0.000000000000 EN= -0.000064304075 PHYSICALLY CORRECT ENERGY = -48.840877210934 ### Warning(4202): Number of <> = 594, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines (10982) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05900 23.14 6 1 2 17 decide_correction_vector 0.05500 21.57 6 2 3 20 prepare_Hloc_phi 0.04000 15.69 6 3 4 13 m_ES_WF_in_Rspace(1) 0.03900 15.29 54 4 5 15 m_ES_Vnonlocal_W 0.03300 12.94 8 5 6 8 m_XC_cal_potential 0.02300 9.02 2 6 7 11 betar_dot_Psi 0.02100 8.24 10 7 8 16 evolve_WFs_in_subspace 0.01600 6.27 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.71 6 9 10 22 m_CD_softpart 0.00700 2.75 1 10 Total cputime of ( 10982 )-th iteration 0.25500 / 2380.658 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10983 294 1 2 ---- TOTAL ENERGY FOR 10983 -TH ITER= -75.902149297868 edel = -0.270612D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.728363040230 HA= 280.028197099538 XC= -24.251721635033 LO= -567.603788337944 NL= 20.634303791140 EW= 182.562496744201 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10984 294 1 3 ---- TOTAL ENERGY FOR 10984 -TH ITER= -77.681822699551 edel = -0.177967D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.679714170539 HA= 276.935689422090 XC= -24.380733214420 LO= -564.114138435281 NL= 19.635148613320 EW= 182.562496744201 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10985 294 1 4 ---- TOTAL ENERGY FOR 10985 -TH ITER= -78.167603717962 edel = -0.485781D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.230659023329 HA= 272.910874932724 XC= -24.275586916975 LO= -559.501558527879 NL= 18.905511026639 EW= 182.562496744201 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10986 294 1 5 ---- TOTAL ENERGY FOR 10986 -TH ITER= -78.447241355551 edel = -0.279638D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.352173459886 HA= 268.060359297839 XC= -23.967985550647 LO= -553.111159539066 NL= 17.656874232236 EW= 182.562496744201 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10987 294 1 6 ---- TOTAL ENERGY FOR 10987 -TH ITER= -78.481018527127 edel = -0.337772D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.338237160943 HA= 267.322422700852 XC= -23.962549043638 LO= -552.344129497866 NL= 17.602503408380 EW= 182.562496744201 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10988 294 1 7 ---- TOTAL ENERGY FOR 10988 -TH ITER= -78.503896902018 edel = -0.228784D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.323948882044 HA= 266.506758775884 XC= -23.955891999029 LO= -551.421415514793 NL= 17.480206209675 EW= 182.562496744201 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10989 294 1 8 ---- TOTAL ENERGY FOR 10989 -TH ITER= -78.508997086018 edel = -0.510018D-02 : SOLVER = SUBMAT + PKOSUGI KI= 30.317136255989 HA= 266.316552715137 XC= -23.952924208083 LO= -551.221500994008 NL= 17.469242400746 EW= 182.562496744201 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10990 294 1 9 ---- TOTAL ENERGY FOR 10990 -TH ITER= -78.529894234055 edel = -0.208971D-01 : SOLVER = SUBMAT + RMM3 KI= 30.290924126273 HA= 265.592481502704 XC= -23.943859281583 LO= -550.503576480405 NL= 17.471639154755 EW= 182.562496744201 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 443, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines (10990) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 21.15 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02600 16.67 36 2 3 8 m_XC_cal_potential 0.02400 15.38 2 3 4 11 betar_dot_Psi 0.02100 13.46 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.62 2 5 6 10 modified_gram_schmidt 0.01300 8.33 2 6 7 22 m_CD_softpart 0.00700 4.49 1 7 8 12 energy_eigen_values 0.00500 3.21 2 8 9 23 m_CD_hardpart 0.00100 0.64 1 9 Total cputime of ( 10990 )-th iteration 0.15600 / 2382.606 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10991 294 1 10 ---- TOTAL ENERGY FOR 10991 -TH ITER= -78.556428151754 edel = -0.265339D-01 : SOLVER = SUBMAT + RMM3 KI= 30.183418761691 HA= 262.955060081492 XC= -23.905885784744 LO= -547.775968368569 NL= 17.424450414175 EW= 182.562496744201 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2234, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10992 294 1 11 ---- TOTAL ENERGY FOR 10992 -TH ITER= -78.581805749324 edel = -0.253776D-01 : SOLVER = SUBMAT + RMM3 KI= 30.109803515215 HA= 260.634207380883 XC= -23.879031387768 LO= -545.402923182733 NL= 17.393641180877 EW= 182.562496744201 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2724, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10993 294 1 12 ---- TOTAL ENERGY FOR 10993 -TH ITER= -78.601819477585 edel = -0.200137D-01 : SOLVER = SUBMAT + RMM3 KI= 30.116766780457 HA= 259.534871936514 XC= -23.879608991329 LO= -544.341397755859 NL= 17.405051808430 EW= 182.562496744201 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4454, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines (10993) >> no id subroutine name time(sec) r(%) count no(2) 1 13 m_ES_WF_in_Rspace(1) 0.03400 20.00 36 1 2 15 m_ES_Vnonlocal_W 0.03300 19.41 8 2 3 8 m_XC_cal_potential 0.02900 17.06 2 3 4 11 betar_dot_Psi 0.02400 14.12 10 4 5 16 evolve_WFs_in_subspace 0.01500 8.82 2 5 6 10 modified_gram_schmidt 0.01300 7.65 2 6 7 22 m_CD_softpart 0.01100 6.47 1 7 8 12 energy_eigen_values 0.00800 4.71 2 8 9 24 m_CD_convergence_check 0.00100 0.59 1 9 10 25 m_CD_mix_pulay 0.00100 0.59 1 10 Total cputime of ( 10993 )-th iteration 0.17000 / 2383.090 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10994 294 1 13 ---- TOTAL ENERGY FOR 10994 -TH ITER= -78.591441417010 edel = 0.103781D-01 : SOLVER = SUBMAT + RMM3 KI= 30.107628748077 HA= 258.480704999841 XC= -23.873523032568 LO= -543.265030744205 NL= 17.396281867645 EW= 182.562496744201 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2672, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines (10994) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03100 19.75 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03000 19.11 36 2 3 8 m_XC_cal_potential 0.02400 15.29 2 3 4 11 betar_dot_Psi 0.02400 15.29 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.55 2 5 6 10 modified_gram_schmidt 0.01200 7.64 2 6 7 12 energy_eigen_values 0.00600 3.82 2 7 8 22 m_CD_softpart 0.00600 3.82 1 8 9 23 m_CD_hardpart 0.00100 0.64 1 9 10 25 m_CD_mix_pulay 0.00100 0.64 1 10 Total cputime of ( 10994 )-th iteration 0.15700 / 2383.247 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 10995 294 1 14 ---- TOTAL ENERGY FOR 10995 -TH ITER= -78.596946551698 edel = -0.550513D-02 : SOLVER = SUBMAT + RMM3 KI= 30.123483571516 HA= 259.247879551598 XC= -23.879318786185 LO= -544.063172895422 NL= 17.411685262594 EW= 182.562496744201 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2963, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10996 294 1 15 ---- TOTAL ENERGY FOR 10996 -TH ITER= -78.599410233971 edel = -0.246368D-02 : SOLVER = SUBMAT + RMM3 KI= 30.103984752139 HA= 259.076908827458 XC= -23.871447339408 LO= -543.866692612267 NL= 17.395339393907 EW= 182.562496744201 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2121, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10997 294 1 16 ---- TOTAL ENERGY FOR 10997 -TH ITER= -78.604731303777 edel = -0.532107D-02 : SOLVER = SUBMAT + RMM3 KI= 30.071010642825 HA= 258.822118587180 XC= -23.860378066964 LO= -543.577252997124 NL= 17.377273786106 EW= 182.562496744201 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 760, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 10998 294 1 17 ---- TOTAL ENERGY FOR 10998 -TH ITER= -78.603827315960 edel = 0.903988D-03 : SOLVER = SUBMAT + RMM3 KI= 30.061463850817 HA= 258.930020801891 XC= -23.857263484354 LO= -543.675780042982 NL= 17.375234814467 EW= 182.562496744201 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 10999 294 1 18 ---- TOTAL ENERGY FOR 10999 -TH ITER= -78.604801566882 edel = -0.974251D-03 : SOLVER = SUBMAT + RMM3 KI= 30.061288844755 HA= 258.867675132187 XC= -23.857274503500 LO= -543.613970853561 NL= 17.374983069037 EW= 182.562496744201 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11000 294 1 19 ---- TOTAL ENERGY FOR 11000 -TH ITER= -78.604958775817 edel = -0.157209D-03 : SOLVER = SUBMAT + RMM3 KI= 30.060264311245 HA= 258.791187148057 XC= -23.856789224200 LO= -543.536905442891 NL= 17.374787687771 EW= 182.562496744201 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines (11000) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03400 20.48 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03100 18.67 36 2 3 11 betar_dot_Psi 0.02600 15.66 10 3 4 8 m_XC_cal_potential 0.02400 14.46 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.04 2 5 6 10 modified_gram_schmidt 0.00800 4.82 2 6 7 22 m_CD_softpart 0.00700 4.22 1 7 8 12 energy_eigen_values 0.00600 3.61 2 8 9 25 m_CD_mix_pulay 0.00100 0.60 1 9 Total cputime of ( 11000 )-th iteration 0.16600 / 2384.203 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11001 294 1 20 ---- TOTAL ENERGY FOR 11001 -TH ITER= -78.605025311381 edel = -0.665356D-04 : SOLVER = SUBMAT + RMM3 KI= 30.061574925465 HA= 258.752035186807 XC= -23.857204833094 LO= -543.500052196256 NL= 17.376124861497 EW= 182.562496744201 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines (11001) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03200 20.25 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02700 17.09 36 2 3 8 m_XC_cal_potential 0.02300 14.56 2 3 4 11 betar_dot_Psi 0.02200 13.92 10 4 5 16 evolve_WFs_in_subspace 0.01600 10.13 2 5 6 10 modified_gram_schmidt 0.01200 7.59 2 6 7 22 m_CD_softpart 0.00700 4.43 1 7 8 12 energy_eigen_values 0.00500 3.16 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 10 25 m_CD_mix_pulay 0.00100 0.63 1 10 Total cputime of ( 11001 )-th iteration 0.15800 / 2384.361 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11002 294 1 21 ---- TOTAL ENERGY FOR 11002 -TH ITER= -78.605046816205 edel = -0.215048D-04 : SOLVER = SUBMAT + RMM3 KI= 30.061931817639 HA= 258.717325737688 XC= -23.857249344968 LO= -543.465743022122 NL= 17.376191251358 EW= 182.562496744201 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11003 294 1 22 ---- TOTAL ENERGY FOR 11003 -TH ITER= -78.605048341670 edel = -0.152547D-05 : SOLVER = SUBMAT + RMM3 KI= 30.061609875355 HA= 258.715916746068 XC= -23.857128184790 LO= -543.463825928256 NL= 17.375882405753 EW= 182.562496744201 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11004 294 1 23 ---- TOTAL ENERGY FOR 11004 -TH ITER= -78.605049893427 edel = -0.155176D-05 : SOLVER = SUBMAT + RMM3 KI= 30.061253953161 HA= 258.709823214713 XC= -23.856985319390 LO= -543.457429916267 NL= 17.375791430154 EW= 182.562496744201 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11005 294 1 24 ---- TOTAL ENERGY FOR 11005 -TH ITER= -78.605050874747 edel = -0.981319D-06 : SOLVER = SUBMAT + RMM3 KI= 30.061042618922 HA= 258.709035788638 XC= -23.856909184451 LO= -543.456471953619 NL= 17.375755111563 EW= 182.562496744201 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11006 294 1 25 ---- TOTAL ENERGY FOR 11006 -TH ITER= -78.605050985453 edel = -0.110707D-06 : SOLVER = SUBMAT + RMM3 KI= 30.060867764158 HA= 258.714473291560 XC= -23.856848177107 LO= -543.461778973441 NL= 17.375738365175 EW= 182.562496744201 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11007 294 1 26 ---- TOTAL ENERGY FOR 11007 -TH ITER= -78.605051150472 edel = -0.165019D-06 : SOLVER = SUBMAT + RMM3 KI= 30.060865292696 HA= 258.713484073999 XC= -23.856841732440 LO= -543.460796047059 NL= 17.375740518131 EW= 182.562496744201 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11008 294 1 27 ---- TOTAL ENERGY FOR 11008 -TH ITER= -78.605051361609 edel = -0.211137D-06 : SOLVER = SUBMAT + RMM3 KI= 30.060947858838 HA= 258.711665313724 XC= -23.856867305517 LO= -543.459058653148 NL= 17.375764680293 EW= 182.562496744201 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11009 294 1 28 ---- TOTAL ENERGY FOR 11009 -TH ITER= -78.605051415644 edel = -0.540344D-07 : SOLVER = SUBMAT + RMM3 KI= 30.060970531889 HA= 258.713050789487 XC= -23.856873151902 LO= -543.460463868762 NL= 17.375767539443 EW= 182.562496744201 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11010 294 1 29 ---- TOTAL ENERGY FOR 11010 -TH ITER= -78.605051441683 edel = -0.260387D-07 : SOLVER = SUBMAT + RMM3 KI= 30.060981083103 HA= 258.713967598123 XC= -23.856876790380 LO= -543.461387725587 NL= 17.375767648858 EW= 182.562496744201 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11011 294 1 30 ---- TOTAL ENERGY FOR 11011 -TH ITER= -78.605051448921 edel = -0.723850D-08 : SOLVER = SUBMAT + RMM3 KI= 30.060965482200 HA= 258.713954234347 XC= -23.856870950725 LO= -543.461353796706 NL= 17.375756837762 EW= 182.562496744201 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11012 294 1 31 ---- TOTAL ENERGY FOR 11012 -TH ITER= -78.605051455186 edel = -0.626507D-08 : SOLVER = SUBMAT + RMM3 KI= 30.060972332569 HA= 258.713707321695 XC= -23.856872808852 LO= -543.461114114000 NL= 17.375759069201 EW= 182.562496744201 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11013 294 1 32 ---- TOTAL ENERGY FOR 11013 -TH ITER= -78.605051457782 edel = -0.259612D-08 : SOLVER = SUBMAT + RMM3 KI= 30.060974289254 HA= 258.713634634610 XC= -23.856873199408 LO= -543.461042116889 NL= 17.375758190451 EW= 182.562496744201 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11014 294 1 33 ---- TOTAL ENERGY FOR 11014 -TH ITER= -78.605051459033 edel = -0.125033D-08 : SOLVER = SUBMAT + RMM3 KI= 30.060965456130 HA= 258.713428914733 XC= -23.856870009619 LO= -543.460827106455 NL= 17.375754541977 EW= 182.562496744201 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1250D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 11014 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.285842 5.397422 12.046839 -0.000160 0.000000 0.001001 0.001014 !forc 2 11 9.871555 1.799141 32.586606 0.000160 0.000000 -0.001001 0.001014 !forc 3 2 8.401219 5.397422 10.631779 0.000000 0.000000 0.000906 0.000906 !forc 4 12 5.756177 1.799141 34.001666 -0.000000 0.000000 -0.000906 0.000906 !forc 5 3 3.804577 1.799141 9.307406 -0.000000 0.000000 0.000790 0.000790 !forc 6 13 10.352820 5.397422 35.326039 0.000000 0.000000 -0.000790 0.000790 !forc 7 4 10.460242 1.799141 9.131416 0.000027 0.000000 0.000780 0.000781 !forc 8 14 3.697155 5.397422 35.502028 -0.000027 0.000000 -0.000780 0.000781 !forc 9 6 6.980367 1.799141 6.181686 0.000023 0.000000 0.000502 0.000502 !forc 10 16 7.177030 5.397422 38.451759 -0.000023 0.000000 -0.000502 0.000502 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 39517 newldg = 13147 Ewald sum = 0.182361623850D+03 << CPU Time Consumption -- TOP 10 Subroutines (11014) >> no id subroutine name time(sec) r(%) count no(2) 1 8 m_XC_cal_potential 0.03600 17.73 3 1 2 15 m_ES_Vnonlocal_W 0.03400 16.75 8 2 3 13 m_ES_WF_in_Rspace(1) 0.03200 15.76 42 3 4 11 betar_dot_Psi 0.02600 12.81 12 4 5 10 modified_gram_schmidt 0.01600 7.88 4 5 6 26 m_Force_term_drv_of_flmt 0.01500 7.39 1 6 7 16 evolve_WFs_in_subspace 0.01400 6.90 2 7 8 12 energy_eigen_values 0.01100 5.42 4 8 9 22 m_CD_softpart 0.00600 2.96 1 9 10 23 m_CD_hardpart 0.00100 0.49 1 10 Total cputime of ( 11014 )-th iteration 0.20300 / 2386.457 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11015 294 2 1 ---- TOTAL ENERGY FOR 11015 -TH ITER= -78.605077363249 edel = -0.259042D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.057252267063 HA= 258.514377977956 XC= -23.855341657143 LO= -543.057513448009 NL= 17.374523646793 EW= 182.361623850091 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines (11015) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06400 25.00 6 1 2 17 decide_correction_vector 0.05500 21.48 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 17.19 54 3 4 20 prepare_Hloc_phi 0.03900 15.23 6 4 5 15 m_ES_Vnonlocal_W 0.03300 12.89 8 5 6 8 m_XC_cal_potential 0.02400 9.38 2 6 7 11 betar_dot_Psi 0.02100 8.20 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.86 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.69 6 9 10 22 m_CD_softpart 0.00700 2.73 1 10 Total cputime of ( 11015 )-th iteration 0.25600 / 2386.713 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11016 294 2 2 ---- TOTAL ENERGY FOR 11016 -TH ITER= -78.605077433034 edel = -0.697855D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.057161124994 HA= 258.505389865718 XC= -23.855312513189 LO= -543.048616354879 NL= 17.374676594230 EW= 182.361623850091 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11017 294 2 3 ---- TOTAL ENERGY FOR 11017 -TH ITER= -78.605077531050 edel = -0.980158D-07 : SOLVER = SUBMAT + RMM3 KI= 30.057226392606 HA= 258.507406170159 XC= -23.855339646102 LO= -543.050722480494 NL= 17.374728182690 EW= 182.361623850091 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 8 Subroutines (11017) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 21.02 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02700 17.20 36 2 3 8 m_XC_cal_potential 0.02400 15.29 2 3 4 11 betar_dot_Psi 0.02200 14.01 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.55 2 5 6 10 modified_gram_schmidt 0.01300 8.28 2 6 7 22 m_CD_softpart 0.00700 4.46 1 7 8 12 energy_eigen_values 0.00500 3.18 2 8 Total cputime of ( 11017 )-th iteration 0.15700 / 2387.126 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11018 294 2 4 ---- TOTAL ENERGY FOR 11018 -TH ITER= -78.605077606775 edel = -0.757244D-07 : SOLVER = SUBMAT + RMM3 KI= 30.057286870706 HA= 258.510095283130 XC= -23.855360997095 LO= -543.053479596820 NL= 17.374756983213 EW= 182.361623850091 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11019 294 2 5 ---- TOTAL ENERGY FOR 11019 -TH ITER= -78.605077660725 edel = -0.539505D-07 : SOLVER = SUBMAT + RMM3 KI= 30.057377602100 HA= 258.515015835085 XC= -23.855394468659 LO= -543.058521615135 NL= 17.374821135792 EW= 182.361623850091 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11020 294 2 6 ---- TOTAL ENERGY FOR 11020 -TH ITER= -78.605077663011 edel = -0.228611D-08 : SOLVER = SUBMAT + RMM3 KI= 30.057376434228 HA= 258.515006413041 XC= -23.855393022863 LO= -543.058512583541 NL= 17.374821246032 EW= 182.361623850091 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11021 294 2 7 ---- TOTAL ENERGY FOR 11021 -TH ITER= -78.605077663354 edel = -0.343036D-09 : SOLVER = SUBMAT + RMM3 KI= 30.057381330515 HA= 258.515166715959 XC= -23.855394346271 LO= -543.058683119653 NL= 17.374827906004 EW= 182.361623850091 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.3430D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.950252743683D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 11021 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.285281 5.397422 12.050342 -0.000121 0.000000 0.000942 0.000950 !forc 2 11 9.872116 1.799141 32.583103 0.000121 0.000000 -0.000942 0.000950 !forc 3 2 8.401220 5.397422 10.634950 -0.000034 0.000000 0.000880 0.000881 !forc 4 12 5.756176 1.799141 33.998495 0.000034 0.000000 -0.000880 0.000881 !forc 5 3 3.804576 1.799141 9.310170 0.000014 0.000000 0.000737 0.000738 !forc 6 13 10.352821 5.397422 35.323274 -0.000014 0.000000 -0.000737 0.000738 !forc 7 4 10.460335 1.799141 9.134147 0.000011 0.000000 0.000725 0.000725 !forc 8 14 3.697062 5.397422 35.499298 -0.000011 0.000000 -0.000725 0.000725 !forc 9 6 6.980447 1.799141 6.183442 0.000016 0.000000 0.000546 0.000546 !forc 10 16 7.176950 5.397422 38.450002 -0.000016 0.000000 -0.000546 0.000546 STRESS TENSOR KI 0.0043571264 0.0000000000 0.0000094233 0.0000000000 0.0043695335 0.0000000000 0.0000094233 0.0000000000 0.0044239080 STRESS TENSOR G1 -0.0004318018 -0.0000000000 -0.0000046424 -0.0000000000 -0.0004301054 -0.0000000000 -0.0000046424 -0.0000000000 -0.0004419598 STRESS TENSOR G2 0.0003060407 0.0000000000 0.0000030776 0.0000000000 0.0003059705 0.0000000000 0.0000030776 0.0000000000 0.0003121450 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014730254 -0.0000000000 0.0000000000 -0.0000000000 -0.0014730254 -0.0000000000 0.0000000000 -0.0000000000 -0.0014730254 STRESS TENSOR XC -0.0015987866 -0.0000000000 -0.0000015649 -0.0000000000 -0.0015971603 -0.0000000000 -0.0000015649 -0.0000000000 -0.0016028402 STRESS TENSOR LO -0.1142582551 -0.0000000000 0.0010350264 -0.0000000000 -0.1162280041 -0.0000000000 0.0010350264 -0.0000000000 0.1097284091 STRESS TENSOR HA 0.0550028256 0.0000000000 -0.0003304791 0.0000000000 0.0558259367 0.0000000000 -0.0003304791 0.0000000000 -0.0542765737 STRESS TENSOR NL 0.0053309115 0.0000000000 -0.0000541256 0.0000000000 0.0053342843 0.0000000000 -0.0000541256 0.0000000000 0.0053006499 STRESS TENSOR EW 0.0511705268 0.0000000000 -0.0006584727 0.0000000000 0.0522977993 0.0000000000 -0.0006584727 0.0000000000 -0.0635753145 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000043486 0.0000000000 -0.0000001926 0.0000000000 0.0000023894 -0.0000000000 -0.0000001926 -0.0000000000 -0.0000017614 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000043486 0.0000000000 -0.0000001926 0.0000000000 0.0000023894 -0.0000000000 -0.0000001926 -0.0000000000 -0.0000017614 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.28528053 5.39742168 12.05034203 0.3025326 0.7500000 0.2699990 !ion 2 8.40122027 5.39742168 10.63494976 0.5917228 0.7500000 0.2384299 !ion 3 3.80457588 1.79914056 9.31017046 0.2684475 0.2500000 0.2086183 !ion 4 10.46033479 1.79914056 9.13414675 0.7363137 0.2500000 0.2048839 !ion 5 0.06243091 1.79914056 6.85667970 0.0051210 0.2500000 0.1535561 !ion 6 6.98044680 1.79914056 6.18344235 0.4913702 0.2500000 0.1386948 !ion 7 -0.00028822 5.39742168 4.20858528 0.0004292 0.7500000 0.0942506 !ion 8 7.12494364 5.39742168 3.60749210 0.5012529 0.7500000 0.0810114 !ion 9 3.36610949 5.39742168 1.29369418 0.2367681 0.7500000 0.0290770 !ion 10 10.86959258 5.39742168 1.28190926 0.7642450 0.7500000 0.0290471 !ion 11 9.87211585 1.79914056 32.58310261 0.6974674 0.2500000 0.7300010 !ion 12 5.75617611 1.79914056 33.99849488 0.4082772 0.2500000 0.7615701 !ion 13 10.35282050 5.39742168 35.32327418 0.7315525 0.7500000 0.7913817 !ion 14 3.69706159 5.39742168 35.49929789 0.2636863 0.7500000 0.7951161 !ion 15 -0.13026708 5.39742168 37.79657149 -0.0051210 0.7500000 0.8464439 !ion 16 7.17694958 5.39742168 38.45000229 0.5086298 0.7500000 0.8613052 !ion 17 -0.06754795 1.79914056 40.44466591 -0.0004292 0.2500000 0.9057494 !ion 18 7.03245274 1.79914056 41.02595254 0.4987471 0.2500000 0.9189886 !ion 19 10.79128689 1.79914056 43.33975046 0.7632319 0.2500000 0.9709230 !ion 20 3.28780380 1.79914056 43.35153538 0.2357550 0.2500000 0.9709529 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.06261856 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.013203 0.023717 0.030749 0.078190 0.089559 0.105898 ik = 2 0.036964 0.049629 0.056311 0.105911 0.107273 0.137275 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.03200 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 36 3 4 11 betar_dot_Psi 0.02400 10 4 5 16 evolve_WFs_in_subspace 0.01500 2 5 6 26 m_Force_term_drv_of_flmt 0.01500 1 6 7 10 modified_gram_schmidt 0.01200 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00500 2 9 10 23 m_CD_hardpart 0.00100 1 10 11 30 m_CD_wd_chgq 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.302533 0.750000 0.269999 4.2853 5.3974 12.0503 1 1 1 !** 2 0.591723 0.750000 0.238430 8.4012 5.3974 10.6349 1 1 1 !** 3 0.268447 0.250000 0.208618 3.8046 1.7991 9.3102 1 1 1 !** 4 0.736314 0.250000 0.204884 10.4603 1.7991 9.1341 1 1 1 !** 5 0.005121 0.250000 0.153556 0.0624 1.7991 6.8567 1 1 1 !** 6 0.491370 0.250000 0.138695 6.9804 1.7991 6.1834 1 1 1 !** 7 0.000429 0.750000 0.094251 -0.0003 5.3974 4.2086 1 1 1 !** 8 0.501253 0.750000 0.081011 7.1249 5.3974 3.6075 1 1 1 !** 9 0.236768 0.750000 0.029077 3.3661 5.3974 1.2937 1 1 1 !** 10 0.764245 0.750000 0.029047 10.8696 5.3974 1.2819 1 1 1 !** 11 0.697467 0.250000 0.730001 9.8721 1.7991 32.5831 1 1 1 !** 12 0.408277 0.250000 0.761570 5.7562 1.7991 33.9985 1 1 1 !** 13 0.731553 0.750000 0.791382 10.3528 5.3974 35.3233 1 1 1 !** 14 0.263686 0.750000 0.795116 3.6971 5.3974 35.4993 1 1 1 !** 15 -0.005121 0.750000 0.846444 -0.1303 5.3974 37.7966 1 1 1 !** 16 0.508630 0.750000 0.861305 7.1769 5.3974 38.4500 1 1 1 !** 17 -0.000429 0.250000 0.905749 -0.0675 1.7991 40.4447 1 1 1 !** 18 0.498747 0.250000 0.918989 7.0325 1.7991 41.0260 1 1 1 !** 19 0.763232 0.250000 0.970923 10.7913 1.7991 43.3398 1 1 1 !** 20 0.235755 0.250000 0.970953 3.2878 1.7991 43.3515 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2252325554 -0.0000000000 -0.0198065473 b_vector -0.0000000000 7.1965622396 -0.0000000000 c_vector -0.0678361750 0.0000000000 44.6532511868 -- stress tensor obtained from iteration_unit_cell 294 -- 0.0000043486 0.0000000000 -0.0000001926 0.0000000000 0.0000023894 -0.0000000000 -0.0000001926 -0.0000000000 -0.0000017614 -- current cps and pos -- 4.2852805326 5.3974216797 12.0503420274 0.3025325749 0.7500000000 0.2699990221 8.4012202741 5.3974216797 10.6349497621 0.5917228005 0.7500000000 0.2384298895 3.8045758779 1.7991405599 9.3101704574 0.2684474741 0.2500000000 0.2086183475 10.4603347914 1.7991405599 9.1341467451 0.7363136798 0.2500000000 0.2048838625 0.0624309059 1.7991405599 6.8566796959 0.0051210107 0.2500000000 0.1535561453 6.9804468033 1.7991405599 6.1834423523 0.4913701974 0.2500000000 0.1386948214 -0.0002882241 5.3974216797 4.2085852767 0.0004291932 0.7500000000 0.0942505566 7.1249436373 5.3974216797 3.6074920971 0.5012529046 0.7500000000 0.0810113506 3.3661094871 5.3974216797 1.2936941809 0.2367681476 0.7500000000 0.0290770259 10.8695925774 5.3974216797 1.2819092579 0.7642450116 0.7500000000 0.0290470745 9.8721158479 1.7991405599 32.5831026121 0.6974674251 0.2500000000 0.7300009779 5.7561761063 1.7991405599 33.9984948774 0.4082771995 0.2500000000 0.7615701105 10.3528205025 5.3974216797 35.3232741821 0.7315525259 0.7500000000 0.7913816525 3.6970615890 5.3974216797 35.4992978944 0.2636863202 0.7500000000 0.7951161375 -0.1302670809 5.3974216797 37.7965714909 -0.0051210107 0.7500000000 0.8464438547 7.1769495771 5.3974216797 38.4500022872 0.5086298026 0.7500000000 0.8613051786 -0.0675479509 1.7991405599 40.4446659101 -0.0004291932 0.2500000000 0.9057494434 7.0324527432 1.7991405599 41.0259525424 0.4987470954 0.2500000000 0.9189886494 10.7912868934 1.7991405599 43.3397504586 0.7632318524 0.2500000000 0.9709229741 3.2878038030 1.7991405599 43.3515353816 0.2357549884 0.2500000000 0.9709529255 -- max. stress : 0.0000043486 -- -- force acting on the unit cell -- a_vector 0.0000618633 -0.0000000000 -0.0000027047 b_vector 0.0000000000 0.0000171954 0.0000000000 c_vector -0.0000088944 0.0000000000 -0.0000786395 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0011518005 -0.0000000000 -0.0000873514 b_vector 0.0000000000 0.0002033736 0.0000000000 c_vector -0.0002778506 -0.0000000000 -0.0065573467 max: 0.0065573467 -- new lattice -- a_vector 14.2240807549 -0.0000000000 -0.0198938987 b_vector -0.0000000000 7.1967656132 -0.0000000000 c_vector -0.0681140256 0.0000000000 44.6466938401 -- new cps and pos -- 4.2848570560 5.3975742099 12.0485451236 0.3025325749 0.7500000000 0.2699990221 8.4004724797 5.3975742099 10.6333346068 0.5917228005 0.7500000000 0.2384298895 3.8042087153 1.7991914033 9.3087790253 0.2684474741 0.2500000000 0.2086183475 10.4594297779 1.7991914033 9.1327389325 0.7363136798 0.2500000000 0.2048838625 0.0623823418 1.7991914033 6.8556723277 0.0051210107 0.2500000000 0.1535561453 6.9798423064 1.7991914033 6.1824899604 0.4913701974 0.2500000000 0.1386948214 -0.0003149060 5.3975742099 4.2079672056 0.0004291932 0.7500000000 0.0942505566 7.1243437849 5.3975742099 3.6069170924 0.5012529046 0.7500000000 0.0810113506 3.3658286983 5.3975742099 1.2934828307 0.2367681476 0.7500000000 0.0290770259 10.8687042489 5.3975742099 1.2816520283 0.7642450116 0.7500000000 0.0290470745 9.8711096733 1.7991914033 32.5782548178 0.6974674251 0.2500000000 0.7300009779 5.7554942497 1.7991914033 33.9934653346 0.4082771995 0.2500000000 0.7615701105 10.3517580141 5.3975742099 35.3180209161 0.7315525259 0.7500000000 0.7913816525 3.6965369515 5.3975742099 35.4940610089 0.2636863202 0.7500000000 0.7951161375 -0.1304963674 5.3975742099 37.7910215124 -0.0051210107 0.7500000000 0.8464438547 7.1761244229 5.3975742099 38.4443099810 0.5086298026 0.7500000000 0.8613051786 -0.0677991196 1.7991914033 40.4387266345 -0.0004291932 0.2500000000 0.9057494434 7.0316229445 1.7991914033 41.0198828490 0.4987470954 0.2500000000 0.9189886494 10.7901380310 1.7991914033 43.3333171107 0.7632318524 0.2500000000 0.9709229741 3.2872624804 1.7991914033 43.3451479131 0.2357549884 0.2500000000 0.9709529255 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4417 0.0000 0.0002 14.2241 -0.0000 -0.0681 0.0000 0.8731 0.0000 -0.0000 7.1968 0.0000 0.0007 -0.0000 0.1407 -0.0199 -0.0000 44.6467 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.22409 a2= 7.19677 a3= 44.64675 a.u. a = 90.00000 b = 90.16755 g = 90.00000 deg. axis angle 19.58797 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4417 0.0000 0.0002 14.2241 -0.0000 -0.0681 0.0000 0.8731 0.0000 -0.0000 7.1968 0.0000 0.0007 -0.0000 0.1407 -0.0199 -0.0000 44.6467 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.284857056 5.397574210 12.048545124 0.000000000 2 8.400472480 5.397574210 10.633334607 0.000000000 3 3.804208715 1.799191403 9.308779025 0.000000000 4 10.459429778 1.799191403 9.132738933 0.000000000 5 0.062382342 1.799191403 6.855672328 0.000000000 6 6.979842306 1.799191403 6.182489960 0.000000000 7 -0.000314906 5.397574210 4.207967206 0.000000000 8 7.124343785 5.397574210 3.606917092 0.000000000 9 3.365828698 5.397574210 1.293482831 0.000000000 10 10.868704249 5.397574210 1.281652028 0.000000000 11 9.871109673 1.799191403 32.578254818 0.000000000 12 5.755494250 1.799191403 33.993465335 0.000000000 13 10.351758014 5.397574210 35.318020916 0.000000000 14 3.696536951 5.397574210 35.494061009 0.000000000 15 -0.130496367 5.397574210 37.791021512 0.000000000 16 7.176124423 5.397574210 38.444309981 0.000000000 17 -0.067799120 1.799191403 40.438726634 0.000000000 18 7.031622944 1.799191403 41.019882849 0.000000000 19 10.790138031 1.799191403 43.333317111 0.000000000 20 3.287262480 1.799191403 43.345147913 0.000000000 === Symmetrized internal coordinates === 1 0.302532575 0.750000000 0.269999022 2 0.591722801 0.750000000 0.238429890 3 0.268447474 0.250000000 0.208618348 4 0.736313680 0.250000000 0.204883863 5 0.005121011 0.250000000 0.153556145 6 0.491370197 0.250000000 0.138694821 7 0.000429193 0.750000000 0.094250557 8 0.501252905 0.750000000 0.081011351 9 0.236768148 0.750000000 0.029077026 10 0.764245012 0.750000000 0.029047074 11 0.697467425 0.250000000 0.730000978 12 0.408277199 0.250000000 0.761570110 13 0.731552526 0.750000000 0.791381652 14 0.263686320 0.750000000 0.795116137 15 -0.005121011 0.750000000 0.846443855 16 0.508629803 0.750000000 0.861305179 17 -0.000429193 0.250000000 0.905749443 18 0.498747095 0.250000000 0.918988649 19 0.763231852 0.250000000 0.970922974 20 0.235754988 0.250000000 0.970952926 === Lattice parameters === a ,b ,c = 14.22409467 7.19676561 44.64674580 Bohr alpha,beta,gamma = 90.00000000 90.16754592 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 3.5984 0.0000 1.0000 0.0000 0.5000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 3.5984 -0.0000 -1.0000 -0.0000 0.5000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 57 KNXP,KNYP,KNZP = 19 10 57 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 57 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 4957 39499 39499 !pwBS kgp_reduced = 39499 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 39499 !kgp = 39499 !kgp_reduced = 39499 !|| ista_kngp, iend_kngp = 1, 1975, mp_kngp = 1975, kngp = 39499 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 768 n_rGpv = 19 10 57 mmdim = 38 20 114 !pwBS: g_list size = 38 20 114 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 152506688 202321728 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 252135680 247336128 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1103 -0.3274 0.0702 -0.2500 -0.3750 0.5000 0.5000 2 -0.1103 -0.1091 0.0702 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 4963 4963 6159 !# JJT(=sum(iba)) = 9880 MEAN GRV = 3.99968521 !# pwbs kg_gamma = 0 ! iba( 1) = 4917, nbase( 4917, 1) = 6159 ! iba( 2) = 4963, nbase( 4963, 2) = 5577 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 1975, mp_kgpm = 1975, kgpm = 39499 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4917 <> !|| ik = 2 iba( 2) = 4963 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002089102903 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2089102903D-02 alf = 2.166667 aamin = 13.000000 ! kg = 39499 newldg = 13147 Ewald sum = 0.182331089798D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.83400 1 1 2 8 m_XC_cal_potential 0.08700 4 2 3 15 m_ES_Vnonlocal_W 0.03200 8 3 4 13 m_ES_WF_in_Rspace(1) 0.03100 42 4 5 11 betar_dot_Psi 0.03000 12 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 16 evolve_WFs_in_subspace 0.01500 2 7 8 26 m_Force_term_drv_of_flmt 0.01500 1 8 9 10 modified_gram_schmidt 0.01400 4 9 10 4 m_PP_local_part 0.01300 1 10 11 12 energy_eigen_values 0.01000 4 11 12 22 m_CD_softpart 0.00700 1 12 13 23 m_CD_hardpart 0.00100 1 13 14 6 m_IS_structure_factor 0.00100 1 14 15 30 m_CD_wd_chgq 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 11022 295 1 1 ---- TOTAL ENERGY FOR 11022 -TH ITER= -49.471575607378 edel = 0.291335D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.527291131069 HA= 199.684156451412 XC= -22.007351767043 LO= -478.368279583028 NL= 17.361538047805 EW= 182.331089797906 PC= 0.000000000000 EN= -0.000019685500 PHYSICALLY CORRECT ENERGY = -49.471565764628 ### Warning(4202): Number of <> = 730, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines (11022) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06300 24.32 6 1 2 17 decide_correction_vector 0.05400 20.85 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.22 54 3 4 20 prepare_Hloc_phi 0.04000 15.44 6 4 5 15 m_ES_Vnonlocal_W 0.03400 13.13 8 5 6 8 m_XC_cal_potential 0.02400 9.27 2 6 7 11 betar_dot_Psi 0.02000 7.72 10 7 8 16 evolve_WFs_in_subspace 0.01600 6.18 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.63 6 9 10 22 m_CD_softpart 0.00800 3.09 1 10 Total cputime of ( 11022 )-th iteration 0.25900 / 2389.056 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11023 295 1 2 ---- TOTAL ENERGY FOR 11023 -TH ITER= -76.128755202833 edel = -0.266572D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.760886984297 HA= 276.659388154803 XC= -24.298556743614 LO= -564.370895502952 NL= 20.789736066808 EW= 182.331089797906 PC= 0.000000000000 EN= -0.000403960082 PHYSICALLY CORRECT ENERGY = -76.128553222792 ### Warning(4202): Number of <> = 53, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11024 295 1 3 ---- TOTAL ENERGY FOR 11024 -TH ITER= -77.826722809646 edel = -0.169797D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.710026993459 HA= 273.699955657727 XC= -24.404552186252 LO= -560.802704554381 NL= 19.639461481895 EW= 182.331089797906 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11025 295 1 4 ---- TOTAL ENERGY FOR 11025 -TH ITER= -78.219142745429 edel = -0.392420D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.225943225752 HA= 271.654085861538 XC= -24.283088029475 LO= -558.034015133986 NL= 18.886841532836 EW= 182.331089797906 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11026 295 1 5 ---- TOTAL ENERGY FOR 11026 -TH ITER= -78.431168676977 edel = -0.212026D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.362783106952 HA= 268.581427325393 XC= -23.972892708349 LO= -553.389239154728 NL= 17.655662955850 EW= 182.331089797906 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines (11026) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06900 25.37 6 1 2 17 decide_correction_vector 0.05600 20.59 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 15.44 54 3 4 20 prepare_Hloc_phi 0.04000 14.71 6 4 5 15 m_ES_Vnonlocal_W 0.03400 12.50 8 5 6 8 m_XC_cal_potential 0.02900 10.66 2 6 7 11 betar_dot_Psi 0.02500 9.19 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.51 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.41 6 9 10 22 m_CD_softpart 0.00800 2.94 1 10 Total cputime of ( 11026 )-th iteration 0.27200 / 2390.105 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11027 295 1 6 ---- TOTAL ENERGY FOR 11027 -TH ITER= -78.462017501815 edel = -0.308488D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.358249672976 HA= 267.859704259103 XC= -23.969277155128 LO= -552.655978002300 NL= 17.614193925628 EW= 182.331089797906 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines (11027) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06300 24.42 6 1 2 17 decide_correction_vector 0.05400 20.93 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 17.05 54 3 4 20 prepare_Hloc_phi 0.04000 15.50 6 4 5 15 m_ES_Vnonlocal_W 0.03500 13.57 8 5 6 8 m_XC_cal_potential 0.02400 9.30 2 6 7 11 betar_dot_Psi 0.02300 8.91 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.81 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.65 6 9 10 22 m_CD_softpart 0.00800 3.10 1 10 Total cputime of ( 11027 )-th iteration 0.25800 / 2390.363 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11028 295 1 7 ---- TOTAL ENERGY FOR 11028 -TH ITER= -78.527397713321 edel = -0.653802D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.313424730267 HA= 265.443752367195 XC= -23.954647341621 LO= -550.151715863263 NL= 17.490698596195 EW= 182.331089797906 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11029 295 1 8 ---- TOTAL ENERGY FOR 11029 -TH ITER= -78.547707873380 edel = -0.203102D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.243938367704 HA= 264.479500395174 XC= -23.928980957741 LO= -549.104108375796 NL= 17.430852899373 EW= 182.331089797906 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 551, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11030 295 1 9 ---- TOTAL ENERGY FOR 11030 -TH ITER= -78.590151978668 edel = -0.424441D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.159355775436 HA= 261.352077592392 XC= -23.895945780781 LO= -545.953690044425 NL= 17.416960680805 EW= 182.331089797906 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1191, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11031 295 1 10 ---- TOTAL ENERGY FOR 11031 -TH ITER= -78.595511126258 edel = -0.535915D-02 : SOLVER = SUBMAT + PKOSUGI KI= 30.142792050108 HA= 260.647907708519 XC= -23.890042703993 LO= -545.236320249505 NL= 17.409062270707 EW= 182.331089797906 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3157, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11032 295 1 11 ---- TOTAL ENERGY FOR 11032 -TH ITER= -78.599792918197 edel = -0.428179D-02 : SOLVER = SUBMAT + RMM3 KI= 30.122397146202 HA= 260.165818428542 XC= -23.881637243361 LO= -544.739461495923 NL= 17.402000448437 EW= 182.331089797906 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3332, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines (11032) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 20.89 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02700 17.09 36 2 3 8 m_XC_cal_potential 0.02400 15.19 2 3 4 11 betar_dot_Psi 0.02200 13.92 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.49 2 5 6 10 modified_gram_schmidt 0.01300 8.23 2 6 7 22 m_CD_softpart 0.00700 4.43 1 7 8 12 energy_eigen_values 0.00600 3.80 2 8 9 25 m_CD_mix_pulay 0.00100 0.63 1 9 Total cputime of ( 11032 )-th iteration 0.15800 / 2391.558 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11033 295 1 12 ---- TOTAL ENERGY FOR 11033 -TH ITER= -78.601439493060 edel = -0.164657D-02 : SOLVER = SUBMAT + RMM3 KI= 30.121374929772 HA= 259.808040218233 XC= -23.881009693177 LO= -544.386035284963 NL= 17.405100539169 EW= 182.331089797906 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3150, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11034 295 1 13 ---- TOTAL ENERGY FOR 11034 -TH ITER= -78.603955815197 edel = -0.251632D-02 : SOLVER = SUBMAT + RMM3 KI= 30.084082758331 HA= 258.870651814918 XC= -23.864646290935 LO= -543.417778610881 NL= 17.392644715464 EW= 182.331089797906 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3821, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11035 295 1 14 ---- TOTAL ENERGY FOR 11035 -TH ITER= -78.604471165002 edel = -0.515350D-03 : SOLVER = SUBMAT + RMM3 KI= 30.066636189811 HA= 258.465904342776 XC= -23.858099314738 LO= -542.990026984363 NL= 17.380024803606 EW= 182.331089797906 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2510, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11036 295 1 15 ---- TOTAL ENERGY FOR 11036 -TH ITER= -78.604834002352 edel = -0.362837D-03 : SOLVER = SUBMAT + RMM3 KI= 30.072474795625 HA= 258.753313785669 XC= -23.861118002776 LO= -543.281688943916 NL= 17.381094565139 EW= 182.331089797906 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 668, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11037 295 1 16 ---- TOTAL ENERGY FOR 11037 -TH ITER= -78.604684143728 edel = 0.149859D-03 : SOLVER = SUBMAT + RMM3 KI= 30.071070765545 HA= 258.758140252567 XC= -23.860884423483 LO= -543.282281787508 NL= 17.378181251246 EW= 182.331089797906 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11038 295 1 17 ---- TOTAL ENERGY FOR 11038 -TH ITER= -78.604960209864 edel = -0.276066D-03 : SOLVER = SUBMAT + RMM3 KI= 30.063520906655 HA= 258.605245906297 XC= -23.858099372698 LO= -543.121577020668 NL= 17.374859572645 EW= 182.331089797906 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11039 295 1 18 ---- TOTAL ENERGY FOR 11039 -TH ITER= -78.605031423708 edel = -0.712138D-04 : SOLVER = SUBMAT + RMM3 KI= 30.059693877307 HA= 258.486442054242 XC= -23.856518533329 LO= -543.000377414103 NL= 17.374638794269 EW= 182.331089797906 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11040 295 1 19 ---- TOTAL ENERGY FOR 11040 -TH ITER= -78.605037865107 edel = -0.644140D-05 : SOLVER = SUBMAT + RMM3 KI= 30.058995465080 HA= 258.462246783528 XC= -23.856134990241 LO= -542.975910109106 NL= 17.374675187725 EW= 182.331089797906 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11041 295 1 20 ---- TOTAL ENERGY FOR 11041 -TH ITER= -78.605038302826 edel = -0.437719D-06 : SOLVER = SUBMAT + RMM3 KI= 30.059074862408 HA= 258.464761005003 XC= -23.856127740735 LO= -542.979137988060 NL= 17.375301760652 EW= 182.331089797906 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11042 295 1 21 ---- TOTAL ENERGY FOR 11042 -TH ITER= -78.605042199285 edel = -0.389646D-05 : SOLVER = SUBMAT + RMM3 KI= 30.059746381863 HA= 258.481602659411 XC= -23.856390123254 LO= -542.996629953203 NL= 17.375539037991 EW= 182.331089797906 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11043 295 1 22 ---- TOTAL ENERGY FOR 11043 -TH ITER= -78.605041940132 edel = 0.259153D-06 : SOLVER = SUBMAT + RMM3 KI= 30.060137630001 HA= 258.495661539154 XC= -23.856539462063 LO= -543.011105640335 NL= 17.375714195206 EW= 182.331089797906 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11044 295 1 23 ---- TOTAL ENERGY FOR 11044 -TH ITER= -78.605042640090 edel = -0.699959D-06 : SOLVER = SUBMAT + RMM3 KI= 30.059923929134 HA= 258.490692095218 XC= -23.856452730563 LO= -543.005915717670 NL= 17.375619985884 EW= 182.331089797906 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11045 295 1 24 ---- TOTAL ENERGY FOR 11045 -TH ITER= -78.605042913675 edel = -0.273584D-06 : SOLVER = SUBMAT + RMM3 KI= 30.059818864703 HA= 258.488844985208 XC= -23.856418984541 LO= -543.003950607046 NL= 17.375573030095 EW= 182.331089797906 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11046 295 1 25 ---- TOTAL ENERGY FOR 11046 -TH ITER= -78.605042988301 edel = -0.746262D-07 : SOLVER = SUBMAT + RMM3 KI= 30.059719688226 HA= 258.487212806311 XC= -23.856378558317 LO= -543.002210490007 NL= 17.375523767579 EW= 182.331089797906 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11047 295 1 26 ---- TOTAL ENERGY FOR 11047 -TH ITER= -78.605043026957 edel = -0.386566D-07 : SOLVER = SUBMAT + RMM3 KI= 30.059652753901 HA= 258.486878106023 XC= -23.856352815329 LO= -543.001827360066 NL= 17.375516490608 EW= 182.331089797906 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11048 295 1 27 ---- TOTAL ENERGY FOR 11048 -TH ITER= -78.605043043237 edel = -0.162794D-07 : SOLVER = SUBMAT + RMM3 KI= 30.059638008083 HA= 258.486340725488 XC= -23.856347577958 LO= -543.001284226428 NL= 17.375520229672 EW= 182.331089797906 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11049 295 1 28 ---- TOTAL ENERGY FOR 11049 -TH ITER= -78.605043056930 edel = -0.136927D-07 : SOLVER = SUBMAT + RMM3 KI= 30.059665356740 HA= 258.486899116034 XC= -23.856358557242 LO= -543.001867742038 NL= 17.375528971670 EW= 182.331089797906 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines (11049) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03100 18.24 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02600 15.29 36 2 3 10 modified_gram_schmidt 0.02500 14.71 2 3 4 8 m_XC_cal_potential 0.02400 14.12 2 4 5 11 betar_dot_Psi 0.02300 13.53 10 5 6 16 evolve_WFs_in_subspace 0.01500 8.82 2 6 7 22 m_CD_softpart 0.00700 4.12 1 7 8 12 energy_eigen_values 0.00500 2.94 2 8 9 23 m_CD_hardpart 0.00100 0.59 1 9 10 25 m_CD_mix_pulay 0.00100 0.59 1 10 Total cputime of ( 11049 )-th iteration 0.17000 / 2394.265 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11050 295 1 29 ---- TOTAL ENERGY FOR 11050 -TH ITER= -78.605043055621 edel = 0.130896D-08 : SOLVER = SUBMAT + RMM3 KI= 30.059674010374 HA= 258.487108722490 XC= -23.856361614545 LO= -543.002089607304 NL= 17.375535635458 EW= 182.331089797906 PC= 0.000000000000 EN= 0.000000000000 edeltb = 0.1309D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.983152878758D-03 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 11050 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.284857 5.397574 12.048545 -0.000141 0.000000 0.000973 0.000983 !forc 2 11 9.871110 1.799191 32.578255 0.000141 0.000000 -0.000973 0.000983 !forc 3 2 8.400472 5.397574 10.633335 -0.000009 0.000000 0.000896 0.000896 !forc 4 12 5.755494 1.799191 33.993465 0.000009 0.000000 -0.000896 0.000896 !forc 5 3 3.804209 1.799191 9.308779 0.000003 0.000000 0.000769 0.000769 !forc 6 13 10.351758 5.397574 35.318021 -0.000003 0.000000 -0.000769 0.000769 !forc 7 4 10.459430 1.799191 9.132739 0.000015 0.000000 0.000758 0.000758 !forc 8 14 3.696537 5.397574 35.494061 -0.000015 0.000000 -0.000758 0.000758 !forc 9 6 6.979842 1.799191 6.182490 0.000021 0.000000 0.000518 0.000519 !forc 10 16 7.176124 5.397574 38.444310 -0.000021 0.000000 -0.000518 0.000519 STRESS TENSOR KI 0.0043583659 -0.0000000000 0.0000094335 -0.0000000000 0.0043705501 -0.0000000000 0.0000094335 -0.0000000000 0.0044252802 STRESS TENSOR G1 -0.0004318676 0.0000000000 -0.0000046415 0.0000000000 -0.0004301741 -0.0000000000 -0.0000046415 -0.0000000000 -0.0004420443 STRESS TENSOR G2 0.0003060909 -0.0000000000 0.0000030770 -0.0000000000 0.0003060234 0.0000000000 0.0000030770 0.0000000000 0.0003122080 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014733930 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014733930 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014733930 STRESS TENSOR XC -0.0015991698 0.0000000000 -0.0000015646 0.0000000000 -0.0015975438 -0.0000000000 -0.0000015646 -0.0000000000 -0.0016032293 STRESS TENSOR LO -0.1142704619 -0.0000000000 0.0010364398 -0.0000000000 -0.1162389412 -0.0000000000 0.0010364398 -0.0000000000 0.1097396735 STRESS TENSOR HA 0.0550080415 0.0000000000 -0.0003311528 0.0000000000 0.0558309163 0.0000000000 -0.0003311528 0.0000000000 -0.0542815835 STRESS TENSOR NL 0.0053322992 0.0000000000 -0.0000541675 0.0000000000 0.0053355473 -0.0000000000 -0.0000541675 -0.0000000000 0.0053018948 STRESS TENSOR EW 0.0511757160 0.0000000000 -0.0006591926 0.0000000000 0.0523019316 0.0000000000 -0.0006591926 0.0000000000 -0.0635833537 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000047910 0.0000000000 -0.0000002042 0.0000000000 0.0000024604 0.0000000000 -0.0000002042 0.0000000000 -0.0000013179 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000047910 0.0000000000 -0.0000002042 0.0000000000 0.0000024604 0.0000000000 -0.0000002042 0.0000000000 -0.0000013179 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.28485706 5.39757421 12.04854512 0.3025326 0.7500000 0.2699990 !ion 2 8.40047248 5.39757421 10.63333461 0.5917228 0.7500000 0.2384299 !ion 3 3.80420872 1.79919140 9.30877903 0.2684475 0.2500000 0.2086183 !ion 4 10.45942978 1.79919140 9.13273893 0.7363137 0.2500000 0.2048839 !ion 5 0.06238234 1.79919140 6.85567233 0.0051210 0.2500000 0.1535561 !ion 6 6.97984231 1.79919140 6.18248996 0.4913702 0.2500000 0.1386948 !ion 7 -0.00031491 5.39757421 4.20796721 0.0004292 0.7500000 0.0942506 !ion 8 7.12434378 5.39757421 3.60691709 0.5012529 0.7500000 0.0810114 !ion 9 3.36582870 5.39757421 1.29348283 0.2367681 0.7500000 0.0290770 !ion 10 10.86870425 5.39757421 1.28165203 0.7642450 0.7500000 0.0290471 !ion 11 9.87110967 1.79919140 32.57825482 0.6974674 0.2500000 0.7300010 !ion 12 5.75549425 1.79919140 33.99346533 0.4082772 0.2500000 0.7615701 !ion 13 10.35175801 5.39757421 35.31802092 0.7315525 0.7500000 0.7913817 !ion 14 3.69653695 5.39757421 35.49406101 0.2636863 0.7500000 0.7951161 !ion 15 -0.13049637 5.39757421 37.79102151 -0.0051210 0.7500000 0.8464439 !ion 16 7.17612442 5.39757421 38.44430998 0.5086298 0.7500000 0.8613052 !ion 17 -0.06779912 1.79919140 40.43872663 -0.0004292 0.2500000 0.9057494 !ion 18 7.03162294 1.79919140 41.01988285 0.4987471 0.2500000 0.9189886 !ion 19 10.79013803 1.79919140 43.33331711 0.7632319 0.2500000 0.9709230 !ion 20 3.28726248 1.79919140 43.34514791 0.2357550 0.2500000 0.9709529 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.06148178 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.013240 0.023761 0.030798 0.078237 0.089615 0.105949 ik = 2 0.037012 0.049682 0.056362 0.105955 0.107311 0.137401 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.03200 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 36 3 4 11 betar_dot_Psi 0.02400 10 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01500 2 6 7 10 modified_gram_schmidt 0.01300 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00500 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 23 m_CD_hardpart 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.302533 0.750000 0.269999 4.2849 5.3976 12.0485 1 1 1 !** 2 0.591723 0.750000 0.238430 8.4005 5.3976 10.6333 1 1 1 !** 3 0.268447 0.250000 0.208618 3.8042 1.7992 9.3088 1 1 1 !** 4 0.736314 0.250000 0.204884 10.4594 1.7992 9.1327 1 1 1 !** 5 0.005121 0.250000 0.153556 0.0624 1.7992 6.8557 1 1 1 !** 6 0.491370 0.250000 0.138695 6.9798 1.7992 6.1825 1 1 1 !** 7 0.000429 0.750000 0.094251 -0.0003 5.3976 4.2080 1 1 1 !** 8 0.501253 0.750000 0.081011 7.1243 5.3976 3.6069 1 1 1 !** 9 0.236768 0.750000 0.029077 3.3658 5.3976 1.2935 1 1 1 !** 10 0.764245 0.750000 0.029047 10.8687 5.3976 1.2817 1 1 1 !** 11 0.697467 0.250000 0.730001 9.8711 1.7992 32.5783 1 1 1 !** 12 0.408277 0.250000 0.761570 5.7555 1.7992 33.9935 1 1 1 !** 13 0.731553 0.750000 0.791382 10.3518 5.3976 35.3180 1 1 1 !** 14 0.263686 0.750000 0.795116 3.6965 5.3976 35.4941 1 1 1 !** 15 -0.005121 0.750000 0.846444 -0.1305 5.3976 37.7910 1 1 1 !** 16 0.508630 0.750000 0.861305 7.1761 5.3976 38.4443 1 1 1 !** 17 -0.000429 0.250000 0.905749 -0.0678 1.7992 40.4387 1 1 1 !** 18 0.498747 0.250000 0.918989 7.0316 1.7992 41.0199 1 1 1 !** 19 0.763232 0.250000 0.970923 10.7901 1.7992 43.3333 1 1 1 !** 20 0.235755 0.250000 0.970953 3.2873 1.7992 43.3451 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2240807549 -0.0000000000 -0.0198938987 b_vector -0.0000000000 7.1967656132 -0.0000000000 c_vector -0.0681140256 0.0000000000 44.6466938401 -- stress tensor obtained from iteration_unit_cell 295 -- 0.0000047910 0.0000000000 -0.0000002042 0.0000000000 0.0000024604 0.0000000000 -0.0000002042 0.0000000000 -0.0000013179 -- current cps and pos -- 4.2848570560 5.3975742099 12.0485451236 0.3025325749 0.7500000000 0.2699990221 8.4004724797 5.3975742099 10.6333346068 0.5917228005 0.7500000000 0.2384298895 3.8042087153 1.7991914033 9.3087790253 0.2684474741 0.2500000000 0.2086183475 10.4594297779 1.7991914033 9.1327389325 0.7363136798 0.2500000000 0.2048838625 0.0623823418 1.7991914033 6.8556723277 0.0051210107 0.2500000000 0.1535561453 6.9798423064 1.7991914033 6.1824899604 0.4913701974 0.2500000000 0.1386948214 -0.0003149060 5.3975742099 4.2079672056 0.0004291932 0.7500000000 0.0942505566 7.1243437849 5.3975742099 3.6069170924 0.5012529046 0.7500000000 0.0810113506 3.3658286983 5.3975742099 1.2934828307 0.2367681476 0.7500000000 0.0290770259 10.8687042489 5.3975742099 1.2816520283 0.7642450116 0.7500000000 0.0290470745 9.8711096733 1.7991914033 32.5782548178 0.6974674251 0.2500000000 0.7300009779 5.7554942497 1.7991914033 33.9934653346 0.4082771995 0.2500000000 0.7615701105 10.3517580141 5.3975742099 35.3180209161 0.7315525259 0.7500000000 0.7913816525 3.6965369515 5.3975742099 35.4940610089 0.2636863202 0.7500000000 0.7951161375 -0.1304963674 5.3975742099 37.7910215124 -0.0051210107 0.7500000000 0.8464438547 7.1761244229 5.3975742099 38.4443099810 0.5086298026 0.7500000000 0.8613051786 -0.0677991196 1.7991914033 40.4387266345 -0.0004291932 0.2500000000 0.9057494434 7.0316229445 1.7991914033 41.0198828490 0.4987470954 0.2500000000 0.9189886494 10.7901380310 1.7991914033 43.3333171107 0.7632318524 0.2500000000 0.9709229741 3.2872624804 1.7991914033 43.3451479131 0.2357549884 0.2500000000 0.9709529255 -- max. stress : 0.0000047910 -- -- force acting on the unit cell -- a_vector 0.0000681509 -0.0000000000 -0.0000028787 b_vector 0.0000000000 0.0000177073 0.0000000000 c_vector -0.0000094443 0.0000000000 -0.0000588262 !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0007291048 -0.0000000000 -0.0000644585 b_vector 0.0000000000 0.0001620915 0.0000000000 c_vector -0.0002053407 -0.0000000000 -0.0046456474 max: 0.0046456474 -- new lattice -- a_vector 14.2233516502 -0.0000000000 -0.0199583573 b_vector -0.0000000000 7.1969277047 -0.0000000000 c_vector -0.0683193662 0.0000000000 44.6420481927 -- new cps and pos -- 4.2845810363 5.3976957785 12.0472713025 0.3025325749 0.7500000000 0.2699990221 8.3999920924 5.3976957785 10.6321888040 0.5917228005 0.7500000000 0.2384298895 3.8039701511 1.7992319262 9.3077925543 0.2684474741 0.2500000000 0.2086183475 10.4588508571 1.7992319262 9.1317396526 0.7363136798 0.2500000000 0.2048838625 0.0623470768 1.7992319262 6.8549586299 0.0051210107 0.2500000000 0.1535561453 6.9794555664 1.7992319262 6.1818139602 0.4913701974 0.2500000000 0.1386948214 -0.0003345724 5.3976957785 4.2075293231 0.0004291932 0.7500000000 0.0942505566 7.1239616841 5.3976957785 3.6065084322 0.5012529046 0.7500000000 0.0810113506 3.3656500989 5.3976957785 1.2933324874 0.2367681476 0.7500000000 0.0290770259 10.8681410697 5.3976957785 1.2814678237 0.7642450116 0.7500000000 0.0290470745 9.8704512476 1.7992319262 32.5748185329 0.6974674251 0.2500000000 0.7300009779 5.7550401915 1.7992319262 33.9899010314 0.4082771995 0.2500000000 0.7615701105 10.3510621328 5.3976957785 35.3142972812 0.7315525259 0.7500000000 0.7913816525 3.6961814268 5.3976957785 35.4903501828 0.2636863202 0.7500000000 0.7951161375 -0.1306664430 5.3976957785 37.7870895628 -0.0051210107 0.7500000000 0.8464438547 7.1755767175 5.3976957785 38.4402758753 0.5086298026 0.7500000000 0.8613051786 -0.0679847939 1.7992319262 40.4345188696 -0.0004291932 0.2500000000 0.9057494434 7.0310705998 1.7992319262 41.0155814033 0.4987470954 0.2500000000 0.9189886494 10.7893821851 1.7992319262 43.3287573481 0.7632318524 0.2500000000 0.9709229741 3.2868912142 1.7992319262 43.3406220117 0.2357549884 0.2500000000 0.9709529255 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4418 0.0000 0.0002 14.2234 -0.0000 -0.0683 0.0000 0.8730 0.0000 -0.0000 7.1969 0.0000 0.0007 -0.0000 0.1407 -0.0200 -0.0000 44.6420 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.22337 a2= 7.19693 a3= 44.64210 a.u. a = 90.00000 b = 90.16808 g = 90.00000 deg. axis angle 19.58901 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4418 0.0000 0.0002 14.2234 -0.0000 -0.0683 0.0000 0.8730 0.0000 -0.0000 7.1969 0.0000 0.0007 -0.0000 0.1407 -0.0200 -0.0000 44.6420 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.284581036 5.397695779 12.047271303 0.000000000 2 8.399992092 5.397695779 10.632188804 0.000000000 3 3.803970151 1.799231926 9.307792554 0.000000000 4 10.458850857 1.799231926 9.131739653 0.000000000 5 0.062347077 1.799231926 6.854958630 0.000000000 6 6.979455566 1.799231926 6.181813960 0.000000000 7 -0.000334572 5.397695779 4.207529323 0.000000000 8 7.123961684 5.397695779 3.606508432 0.000000000 9 3.365650099 5.397695779 1.293332487 0.000000000 10 10.868141070 5.397695779 1.281467824 0.000000000 11 9.870451248 1.799231926 32.574818533 0.000000000 12 5.755040192 1.799231926 33.989901031 0.000000000 13 10.351062133 5.397695779 35.314297281 0.000000000 14 3.696181427 5.397695779 35.490350183 0.000000000 15 -0.130666443 5.397695779 37.787089563 0.000000000 16 7.175576718 5.397695779 38.440275875 0.000000000 17 -0.067984794 1.799231926 40.434518870 0.000000000 18 7.031070600 1.799231926 41.015581403 0.000000000 19 10.789382185 1.799231926 43.328757348 0.000000000 20 3.286891214 1.799231926 43.340622012 0.000000000 === Symmetrized internal coordinates === 1 0.302532575 0.750000000 0.269999022 2 0.591722801 0.750000000 0.238429890 3 0.268447474 0.250000000 0.208618348 4 0.736313680 0.250000000 0.204883863 5 0.005121011 0.250000000 0.153556145 6 0.491370197 0.250000000 0.138694821 7 0.000429193 0.750000000 0.094250557 8 0.501252905 0.750000000 0.081011351 9 0.236768148 0.750000000 0.029077026 10 0.764245012 0.750000000 0.029047074 11 0.697467425 0.250000000 0.730000978 12 0.408277199 0.250000000 0.761570110 13 0.731552526 0.750000000 0.791381652 14 0.263686320 0.750000000 0.795116137 15 -0.005121011 0.750000000 0.846443855 16 0.508629803 0.750000000 0.861305179 17 -0.000429193 0.250000000 0.905749443 18 0.498747095 0.250000000 0.918988649 19 0.763231852 0.250000000 0.970922974 20 0.235754988 0.250000000 0.970952926 === Lattice parameters === a ,b ,c = 14.22336565 7.19692770 44.64210047 Bohr alpha,beta,gamma = 90.00000000 90.16808232 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 3.5985 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 3.5985 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 57 KNXP,KNYP,KNZP = 19 10 57 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 57 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 4957 39491 39491 !pwBS kgp_reduced = 39491 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 39491 !kgp = 39491 !kgp_reduced = 39491 !|| ista_kngp, iend_kngp = 1, 1975, mp_kngp = 1975, kngp = 39491 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 768 n_rGpv = 19 10 57 mmdim = 38 20 114 !pwBS: g_list size = 38 20 114 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 155224640 202321536 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 247323136 257513408 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1103 -0.3274 0.0702 -0.2500 -0.3750 0.5000 0.5000 2 -0.1103 -0.1091 0.0702 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 4963 4963 6159 !# JJT(=sum(iba)) = 9880 MEAN GRV = 3.99985707 !# pwbs kg_gamma = 0 ! iba( 1) = 4917, nbase( 4917, 1) = 6159 ! iba( 2) = 4963, nbase( 4963, 2) = 5577 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 1975, mp_kgpm = 1975, kgpm = 39491 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4917 <> !|| ik = 2 iba( 2) = 4963 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002089380375 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2089380375D-02 alf = 2.166667 aamin = 13.000000 ! kg = 39491 newldg = 13147 Ewald sum = 0.182307427814D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.83500 1 1 2 8 m_XC_cal_potential 0.08900 4 2 3 13 m_ES_WF_in_Rspace(1) 0.03200 42 3 4 15 m_ES_Vnonlocal_W 0.03200 8 4 5 11 betar_dot_Psi 0.02800 12 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 10 modified_gram_schmidt 0.01600 4 7 8 26 m_Force_term_drv_of_flmt 0.01600 1 8 9 16 evolve_WFs_in_subspace 0.01500 2 9 10 4 m_PP_local_part 0.01300 1 10 11 12 energy_eigen_values 0.01100 4 11 12 22 m_CD_softpart 0.00700 1 12 13 25 m_CD_mix_pulay 0.00100 1 13 14 23 m_CD_hardpart 0.00100 1 14 15 30 m_CD_wd_chgq 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 11051 296 1 1 ---- TOTAL ENERGY FOR 11051 -TH ITER= -49.315626807722 edel = 0.292894D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.388122313841 HA= 198.184045865458 XC= -21.982276828193 LO= -476.497189718301 NL= 17.284609247904 EW= 182.307427813858 PC= 0.000000000000 EN= -0.000365502289 PHYSICALLY CORRECT ENERGY = -49.315444056578 ### Warning(4202): Number of <> = 785, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines (11051) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05900 22.78 6 1 2 17 decide_correction_vector 0.05800 22.39 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.22 54 3 4 20 prepare_Hloc_phi 0.04000 15.44 6 4 5 15 m_ES_Vnonlocal_W 0.03400 13.13 8 5 6 11 betar_dot_Psi 0.02700 10.42 10 6 7 8 m_XC_cal_potential 0.02400 9.27 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.79 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.25 6 9 10 22 m_CD_softpart 0.00800 3.09 1 10 Total cputime of ( 11051 )-th iteration 0.25900 / 2395.717 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11052 296 1 2 ---- TOTAL ENERGY FOR 11052 -TH ITER= -76.123561944245 edel = -0.268079D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.823816590352 HA= 276.108333375844 XC= -24.316168421789 LO= -563.905080515392 NL= 20.858109212883 EW= 182.307427813858 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 83, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11053 296 1 3 ---- TOTAL ENERGY FOR 11053 -TH ITER= -77.812858417912 edel = -0.168930D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.729673273751 HA= 273.757551222012 XC= -24.408095554317 LO= -560.844666846285 NL= 19.645251673068 EW= 182.307427813858 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11054 296 1 4 ---- TOTAL ENERGY FOR 11054 -TH ITER= -78.205783528373 edel = -0.392925D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.230868504875 HA= 272.000314198014 XC= -24.284188676223 LO= -558.344285624534 NL= 18.884080255637 EW= 182.307427813858 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11055 296 1 5 ---- TOTAL ENERGY FOR 11055 -TH ITER= -78.426815331925 edel = -0.221032D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.373298545773 HA= 268.681275265824 XC= -23.976477772123 LO= -553.474748817473 NL= 17.662409632216 EW= 182.307427813858 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11056 296 1 6 ---- TOTAL ENERGY FOR 11056 -TH ITER= -78.465211512913 edel = -0.383962D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.368393302409 HA= 267.750545637471 XC= -23.973183533581 LO= -552.538586607327 NL= 17.620191874258 EW= 182.307427813858 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11057 296 1 7 ---- TOTAL ENERGY FOR 11057 -TH ITER= -78.529283186566 edel = -0.640717D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.308067768378 HA= 265.338808528906 XC= -23.952939306384 LO= -550.015732761420 NL= 17.485084770096 EW= 182.307427813858 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11058 296 1 8 ---- TOTAL ENERGY FOR 11058 -TH ITER= -78.552806828583 edel = -0.235236D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.231592945462 HA= 264.174958525144 XC= -23.924669919441 LO= -548.764795126231 NL= 17.422678932625 EW= 182.307427813858 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 750, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11059 296 1 9 ---- TOTAL ENERGY FOR 11059 -TH ITER= -78.591444461870 edel = -0.386376D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.156811838208 HA= 261.179093032549 XC= -23.895191834421 LO= -545.753437433781 NL= 17.413852121717 EW= 182.307427813858 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1524, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11060 296 1 10 ---- TOTAL ENERGY FOR 11060 -TH ITER= -78.596753392812 edel = -0.530893D-02 : SOLVER = SUBMAT + PKOSUGI KI= 30.141788922393 HA= 260.449899388679 XC= -23.889809192664 LO= -545.014299839887 NL= 17.408239514810 EW= 182.307427813858 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3287, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11061 296 1 11 ---- TOTAL ENERGY FOR 11061 -TH ITER= -78.600691172852 edel = -0.393778D-02 : SOLVER = SUBMAT + RMM3 KI= 30.121592935399 HA= 259.952426489113 XC= -23.881324585743 LO= -544.504793416551 NL= 17.403979591071 EW= 182.307427813858 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3335, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines (11061) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 20.75 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03200 20.13 36 2 3 8 m_XC_cal_potential 0.02400 15.09 2 3 4 11 betar_dot_Psi 0.02100 13.21 10 4 5 10 modified_gram_schmidt 0.01400 8.81 2 5 6 16 evolve_WFs_in_subspace 0.01400 8.81 2 6 7 22 m_CD_softpart 0.00700 4.40 1 7 8 12 energy_eigen_values 0.00600 3.77 2 8 9 25 m_CD_mix_pulay 0.00100 0.63 1 9 Total cputime of ( 11061 )-th iteration 0.15900 / 2398.205 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11062 296 1 12 ---- TOTAL ENERGY FOR 11062 -TH ITER= -78.601927306999 edel = -0.123613D-02 : SOLVER = SUBMAT + RMM3 KI= 30.124216607766 HA= 259.678695493192 XC= -23.881931273842 LO= -544.239146767176 NL= 17.408810819202 EW= 182.307427813858 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3505, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11063 296 1 13 ---- TOTAL ENERGY FOR 11063 -TH ITER= -78.604310490867 edel = -0.238318D-02 : SOLVER = SUBMAT + RMM3 KI= 30.090647869540 HA= 258.980959373552 XC= -23.867097438375 LO= -543.510245420064 NL= 17.393997310621 EW= 182.307427813858 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3794, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11064 296 1 14 ---- TOTAL ENERGY FOR 11064 -TH ITER= -78.604825306627 edel = -0.514816D-03 : SOLVER = SUBMAT + RMM3 KI= 30.074188634024 HA= 258.637144150352 XC= -23.861161613021 LO= -543.143616905593 NL= 17.381192613752 EW= 182.307427813858 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1871, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11065 296 1 15 ---- TOTAL ENERGY FOR 11065 -TH ITER= -78.604862819270 edel = -0.375126D-04 : SOLVER = SUBMAT + RMM3 KI= 30.072206333064 HA= 258.739346293361 XC= -23.861223576226 LO= -543.241338597390 NL= 17.378718914063 EW= 182.307427813858 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11066 296 1 16 ---- TOTAL ENERGY FOR 11066 -TH ITER= -78.604989350112 edel = -0.126531D-03 : SOLVER = SUBMAT + RMM3 KI= 30.064674327548 HA= 258.566795039573 XC= -23.858513329461 LO= -543.060431900398 NL= 17.375058698768 EW= 182.307427813858 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11067 296 1 17 ---- TOTAL ENERGY FOR 11067 -TH ITER= -78.605031121610 edel = -0.417715D-04 : SOLVER = SUBMAT + RMM3 KI= 30.061310184231 HA= 258.466055832239 XC= -23.857119570125 LO= -542.957518145918 NL= 17.374812764106 EW= 182.307427813858 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11068 296 1 18 ---- TOTAL ENERGY FOR 11068 -TH ITER= -78.605027875337 edel = 0.324627D-05 : SOLVER = SUBMAT + RMM3 KI= 30.059964440446 HA= 258.413150557436 XC= -23.856520976303 LO= -542.904022940218 NL= 17.374973229443 EW= 182.307427813858 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11069 296 1 19 ---- TOTAL ENERGY FOR 11069 -TH ITER= -78.605037639332 edel = -0.976399D-05 : SOLVER = SUBMAT + RMM3 KI= 30.060732938800 HA= 258.433858779145 XC= -23.856809975424 LO= -542.925663593048 NL= 17.375416397336 EW= 182.307427813858 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11070 296 1 20 ---- TOTAL ENERGY FOR 11070 -TH ITER= -78.605040886473 edel = -0.324714D-05 : SOLVER = SUBMAT + RMM3 KI= 30.061348911977 HA= 258.449995918184 XC= -23.857030421105 LO= -542.942670300858 NL= 17.375887191471 EW= 182.307427813858 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11071 296 1 21 ---- TOTAL ENERGY FOR 11071 -TH ITER= -78.605041926383 edel = -0.103991D-05 : SOLVER = SUBMAT + RMM3 KI= 30.061547102651 HA= 258.462278008648 XC= -23.857112269620 LO= -542.955150495987 NL= 17.375967914066 EW= 182.307427813858 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11072 296 1 22 ---- TOTAL ENERGY FOR 11072 -TH ITER= -78.605042268943 edel = -0.342560D-06 : SOLVER = SUBMAT + RMM3 KI= 30.061580868885 HA= 258.469498592898 XC= -23.857127671248 LO= -542.962384086744 NL= 17.375962213408 EW= 182.307427813858 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11073 296 1 23 ---- TOTAL ENERGY FOR 11073 -TH ITER= -78.605042551950 edel = -0.283007D-06 : SOLVER = SUBMAT + RMM3 KI= 30.061354460011 HA= 258.466019313839 XC= -23.857035449257 LO= -542.958661934847 NL= 17.375853244446 EW= 182.307427813858 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11074 296 1 24 ---- TOTAL ENERGY FOR 11074 -TH ITER= -78.605042642804 edel = -0.908538D-07 : SOLVER = SUBMAT + RMM3 KI= 30.061295046639 HA= 258.465829364317 XC= -23.857016783603 LO= -542.958401389331 NL= 17.375823305315 EW= 182.307427813858 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines (11074) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 20.00 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02500 15.15 36 2 3 11 betar_dot_Psi 0.02500 15.15 10 3 4 8 m_XC_cal_potential 0.02400 14.55 2 4 5 10 modified_gram_schmidt 0.01700 10.30 2 5 6 16 evolve_WFs_in_subspace 0.01500 9.09 2 6 7 22 m_CD_softpart 0.00700 4.24 1 7 8 12 energy_eigen_values 0.00400 2.42 2 8 9 23 m_CD_hardpart 0.00100 0.61 1 9 10 25 m_CD_mix_pulay 0.00100 0.61 1 10 Total cputime of ( 11074 )-th iteration 0.16500 / 2400.279 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11075 296 1 25 ---- TOTAL ENERGY FOR 11075 -TH ITER= -78.605042672861 edel = -0.300571D-07 : SOLVER = SUBMAT + RMM3 KI= 30.061271570530 HA= 258.465463856140 XC= -23.857006384084 LO= -542.958021518698 NL= 17.375821989393 EW= 182.307427813858 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines (11075) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03100 19.50 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03000 18.87 36 2 3 8 m_XC_cal_potential 0.02400 15.09 2 3 4 11 betar_dot_Psi 0.02300 14.47 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.43 2 5 6 10 modified_gram_schmidt 0.01400 8.81 2 6 7 22 m_CD_softpart 0.00700 4.40 1 7 8 12 energy_eigen_values 0.00500 3.14 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 10 25 m_CD_mix_pulay 0.00100 0.63 1 10 Total cputime of ( 11075 )-th iteration 0.15900 / 2400.438 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11076 296 1 26 ---- TOTAL ENERGY FOR 11076 -TH ITER= -78.605042699942 edel = -0.270813D-07 : SOLVER = SUBMAT + RMM3 KI= 30.061285607306 HA= 258.465692599085 XC= -23.857012061373 LO= -542.958277874247 NL= 17.375841215429 EW= 182.307427813858 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11077 296 1 27 ---- TOTAL ENERGY FOR 11077 -TH ITER= -78.605042711187 edel = -0.112448D-07 : SOLVER = SUBMAT + RMM3 KI= 30.061273195253 HA= 258.465159986050 XC= -23.857006844603 LO= -542.957734057743 NL= 17.375837195998 EW= 182.307427813858 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11078 296 1 28 ---- TOTAL ENERGY FOR 11078 -TH ITER= -78.605042717388 edel = -0.620051D-08 : SOLVER = SUBMAT + RMM3 KI= 30.061287213989 HA= 258.465065426716 XC= -23.857012113355 LO= -542.957658852803 NL= 17.375847794207 EW= 182.307427813858 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11079 296 1 29 ---- TOTAL ENERGY FOR 11079 -TH ITER= -78.605042720698 edel = -0.331062D-08 : SOLVER = SUBMAT + RMM3 KI= 30.061279411382 HA= 258.464800278668 XC= -23.857008849611 LO= -542.957384266544 NL= 17.375842891548 EW= 182.307427813858 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11080 296 1 30 ---- TOTAL ENERGY FOR 11080 -TH ITER= -78.605042729026 edel = -0.832799D-08 : SOLVER = SUBMAT + RMM3 KI= 30.061269315534 HA= 258.464639143820 XC= -23.857005139211 LO= -542.957210233233 NL= 17.375836370206 EW= 182.307427813858 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11081 296 1 31 ---- TOTAL ENERGY FOR 11081 -TH ITER= -78.605042723414 edel = 0.561255D-08 : SOLVER = SUBMAT + RMM3 KI= 30.061266367851 HA= 258.464609782467 XC= -23.857004162228 LO= -542.957179387884 NL= 17.375836862522 EW= 182.307427813858 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11082 296 1 32 ---- TOTAL ENERGY FOR 11082 -TH ITER= -78.605042730643 edel = -0.722878D-08 : SOLVER = SUBMAT + RMM3 KI= 30.061269226571 HA= 258.464738195777 XC= -23.857005336114 LO= -542.957312733416 NL= 17.375840102681 EW= 182.307427813858 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11083 296 1 33 ---- TOTAL ENERGY FOR 11083 -TH ITER= -78.605042724314 edel = 0.632856D-08 : SOLVER = SUBMAT + RMM3 KI= 30.061269155433 HA= 258.464780191265 XC= -23.857005271283 LO= -542.957355267651 NL= 17.375840654062 EW= 182.307427813858 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11084 296 1 34 ---- TOTAL ENERGY FOR 11084 -TH ITER= -78.605042737521 edel = -0.132067D-07 : SOLVER = SUBMAT + RMM3 KI= 30.061267959612 HA= 258.464749820336 XC= -23.857004868550 LO= -542.957323189056 NL= 17.375839726278 EW= 182.307427813858 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11085 296 1 35 ---- TOTAL ENERGY FOR 11085 -TH ITER= -78.605042737623 edel = -0.102077D-09 : SOLVER = SUBMAT + RMM3 KI= 30.061269645585 HA= 258.464888645931 XC= -23.857005437352 LO= -542.957464545456 NL= 17.375841139812 EW= 182.307427813858 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1021D-09 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 11085 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.284581 5.397696 12.047271 -0.000154 0.000000 0.000993 0.001005 !forc 2 11 9.870451 1.799232 32.574819 0.000154 0.000000 -0.000993 0.001005 !forc 3 2 8.399992 5.397696 10.632189 0.000006 0.000000 0.000907 0.000908 !forc 4 12 5.755040 1.799232 33.989901 -0.000006 0.000000 -0.000907 0.000908 !forc 5 3 3.803970 1.799232 9.307793 -0.000004 0.000000 0.000788 0.000788 !forc 6 13 10.351062 5.397696 35.314297 0.000004 0.000000 -0.000788 0.000788 !forc 7 4 10.458851 1.799232 9.131740 0.000021 0.000000 0.000782 0.000782 !forc 8 14 3.696181 5.397696 35.490350 -0.000021 0.000000 -0.000782 0.000782 !forc 9 6 6.979456 1.799232 6.181814 0.000021 0.000000 0.000500 0.000501 !forc 10 16 7.175577 5.397696 38.440276 -0.000021 0.000000 -0.000500 0.000501 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 39491 newldg = 13147 Ewald sum = 0.182106842449D+03 << CPU Time Consumption -- TOP 10 Subroutines (11085) >> no id subroutine name time(sec) r(%) count no(2) 1 8 m_XC_cal_potential 0.03600 17.48 3 1 2 13 m_ES_WF_in_Rspace(1) 0.03200 15.53 42 2 3 15 m_ES_Vnonlocal_W 0.03200 15.53 8 3 4 11 betar_dot_Psi 0.02900 14.08 12 4 5 10 modified_gram_schmidt 0.01700 8.25 4 5 6 16 evolve_WFs_in_subspace 0.01600 7.77 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 7.77 1 7 8 12 energy_eigen_values 0.01000 4.85 4 8 9 22 m_CD_softpart 0.00700 3.40 1 9 10 25 m_CD_mix_pulay 0.00100 0.49 1 10 Total cputime of ( 11085 )-th iteration 0.20600 / 2402.076 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11086 296 2 1 ---- TOTAL ENERGY FOR 11086 -TH ITER= -78.605068559878 edel = -0.258223D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.057595546283 HA= 258.266496412637 XC= -23.855492566808 LO= -542.555141087749 NL= 17.374630686940 EW= 182.106842448818 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines (11086) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06200 24.03 6 1 2 17 decide_correction_vector 0.05500 21.32 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.28 54 3 4 20 prepare_Hloc_phi 0.04000 15.50 6 4 5 15 m_ES_Vnonlocal_W 0.03400 13.18 8 5 6 11 betar_dot_Psi 0.02400 9.30 10 6 7 8 m_XC_cal_potential 0.02400 9.30 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.81 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.65 6 9 10 22 m_CD_softpart 0.00700 2.71 1 10 Total cputime of ( 11086 )-th iteration 0.25800 / 2402.334 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11087 296 2 2 ---- TOTAL ENERGY FOR 11087 -TH ITER= -78.605068633043 edel = -0.731653D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.057492875396 HA= 258.257257052975 XC= -23.855458659841 LO= -542.545975148780 NL= 17.374772798388 EW= 182.106842448818 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11088 296 2 3 ---- TOTAL ENERGY FOR 11088 -TH ITER= -78.605068729117 edel = -0.960738D-07 : SOLVER = SUBMAT + RMM3 KI= 30.057560659173 HA= 258.259283059858 XC= -23.855486472642 LO= -542.548093211808 NL= 17.374824787484 EW= 182.106842448818 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines (11088) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 20.89 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02700 17.09 36 2 3 11 betar_dot_Psi 0.02400 15.19 10 3 4 8 m_XC_cal_potential 0.02300 14.56 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.49 2 5 6 10 modified_gram_schmidt 0.01300 8.23 2 6 7 22 m_CD_softpart 0.00700 4.43 1 7 8 12 energy_eigen_values 0.00500 3.16 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 11088 )-th iteration 0.15800 / 2402.750 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11089 296 2 4 ---- TOTAL ENERGY FOR 11089 -TH ITER= -78.605068802244 edel = -0.731265D-07 : SOLVER = SUBMAT + RMM3 KI= 30.057616547503 HA= 258.261895131654 XC= -23.855506174742 LO= -542.550767540100 NL= 17.374850784623 EW= 182.106842448818 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11090 296 2 5 ---- TOTAL ENERGY FOR 11090 -TH ITER= -78.605068854333 edel = -0.520894D-07 : SOLVER = SUBMAT + RMM3 KI= 30.057706997699 HA= 258.266778642572 XC= -23.855539527596 LO= -542.555771739423 NL= 17.374914323597 EW= 182.106842448818 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11091 296 2 6 ---- TOTAL ENERGY FOR 11091 -TH ITER= -78.605068856619 edel = -0.228624D-08 : SOLVER = SUBMAT + RMM3 KI= 30.057704655476 HA= 258.266739782413 XC= -23.855537744421 LO= -542.555732151789 NL= 17.374914152885 EW= 182.106842448818 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11092 296 2 7 ---- TOTAL ENERGY FOR 11092 -TH ITER= -78.605068856938 edel = -0.318835D-09 : SOLVER = SUBMAT + RMM3 KI= 30.057708092315 HA= 258.266890906006 XC= -23.855538640661 LO= -542.555892531805 NL= 17.374920868389 EW= 182.106842448818 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.3188D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.941625882196D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 11092 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.284041 5.397696 12.050747 -0.000115 0.000000 0.000935 0.000942 !forc 2 11 9.870992 1.799232 32.571343 0.000115 0.000000 -0.000935 0.000942 !forc 3 2 8.400014 5.397696 10.635365 -0.000031 0.000000 0.000881 0.000882 !forc 4 12 5.755018 1.799232 33.986725 0.000031 0.000000 -0.000881 0.000882 !forc 5 3 3.803958 1.799232 9.310549 0.000013 0.000000 0.000736 0.000736 !forc 6 13 10.351074 5.397696 35.311541 -0.000013 0.000000 -0.000736 0.000736 !forc 7 4 10.458923 1.799232 9.134476 0.000007 0.000000 0.000724 0.000724 !forc 8 14 3.696109 5.397696 35.487614 -0.000007 0.000000 -0.000724 0.000724 !forc 9 6 6.979528 1.799232 6.183566 0.000013 0.000000 0.000546 0.000546 !forc 10 16 7.175504 5.397696 38.438524 -0.000013 0.000000 -0.000546 0.000546 STRESS TENSOR KI 0.0043589143 -0.0000000000 0.0000094338 -0.0000000000 0.0043708385 -0.0000000000 0.0000094338 -0.0000000000 0.0044253302 STRESS TENSOR G1 -0.0004319422 0.0000000000 -0.0000046446 0.0000000000 -0.0004302468 -0.0000000000 -0.0000046446 -0.0000000000 -0.0004420988 STRESS TENSOR G2 0.0003061416 -0.0000000000 0.0000030790 -0.0000000000 0.0003060726 0.0000000000 0.0000030790 0.0000000000 0.0003122445 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014735277 -0.0000000000 0.0000000000 -0.0000000000 -0.0014735277 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014735277 STRESS TENSOR XC -0.0015993284 0.0000000000 -0.0000015656 0.0000000000 -0.0015977020 -0.0000000000 -0.0000015656 -0.0000000000 -0.0016033820 STRESS TENSOR LO -0.1141875896 -0.0000000000 0.0010373963 -0.0000000000 -0.1161560026 -0.0000000000 0.0010373963 -0.0000000000 0.1096555496 STRESS TENSOR HA 0.0549673932 0.0000000000 -0.0003315735 0.0000000000 0.0557899833 0.0000000000 -0.0003315735 0.0000000000 -0.0542406762 STRESS TENSOR NL 0.0053326934 0.0000000000 -0.0000541668 0.0000000000 0.0053360575 -0.0000000000 -0.0000541668 -0.0000000000 0.0053025371 STRESS TENSOR EW 0.0511325737 0.0000000000 -0.0006596996 0.0000000000 0.0522590730 0.0000000000 -0.0006596996 0.0000000000 -0.0635411263 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000046567 0.0000000000 -0.0000001754 0.0000000000 0.0000022477 0.0000000000 -0.0000001754 0.0000000000 -0.0000017676 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000046567 0.0000000000 -0.0000001754 0.0000000000 0.0000022477 0.0000000000 -0.0000001754 0.0000000000 -0.0000017676 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.28404061 5.39769578 12.05074708 0.3024950 0.7500000 0.2700769 !ion 2 8.40001383 5.39769578 10.63536501 0.5917247 0.7500000 0.2385010 !ion 3 3.80395780 1.79923193 9.31054893 0.2684469 0.2500000 0.2086801 !ion 4 10.45892332 1.79923193 9.13447552 0.7363191 0.2500000 0.2049451 !ion 5 0.06238913 1.79923193 6.85666348 0.0051242 0.2500000 0.1535943 !ion 6 6.97952839 1.79923193 6.18356559 0.4913755 0.2500000 0.1387341 !ion 7 -0.00028676 5.39769578 4.20877605 0.0004327 0.7500000 0.0942785 !ion 8 7.12394521 5.39769578 3.60773363 0.5012519 0.7500000 0.0810388 !ion 9 3.36558321 5.39769578 1.29353339 0.2367635 0.7500000 0.0290815 !ion 10 10.86818133 5.39769578 1.28173129 0.7642479 0.7500000 0.0290530 !ion 11 9.87099167 1.79923193 32.57134276 0.6975050 0.2500000 0.7299231 !ion 12 5.75501845 1.79923193 33.98672482 0.4082753 0.2500000 0.7614990 !ion 13 10.35107449 5.39769578 35.31154090 0.7315531 0.7500000 0.7913199 !ion 14 3.69610896 5.39769578 35.48761432 0.2636809 0.7500000 0.7950549 !ion 15 -0.13070850 5.39769578 37.78538471 -0.0051242 0.7500000 0.8464057 !ion 16 7.17550389 5.39769578 38.43852425 0.5086245 0.7500000 0.8612659 !ion 17 -0.06803260 1.79923193 40.43327214 -0.0004327 0.2500000 0.9057215 !ion 18 7.03108707 1.79923193 41.01435621 0.4987481 0.2500000 0.9189612 !ion 19 10.78944908 1.79923193 43.32855644 0.7632365 0.2500000 0.9709185 !ion 20 3.28685095 1.79923193 43.34035854 0.2357521 0.2500000 0.9709470 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.06667725 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.013297 0.023785 0.030819 0.078269 0.089640 0.105972 ik = 2 0.037050 0.049698 0.056382 0.105979 0.107342 0.137347 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 13 m_ES_WF_in_Rspace(1) 0.03200 36 2 3 15 m_ES_Vnonlocal_W 0.03200 8 3 4 11 betar_dot_Psi 0.02200 10 4 5 16 evolve_WFs_in_subspace 0.01600 2 5 6 26 m_Force_term_drv_of_flmt 0.01600 1 6 7 10 modified_gram_schmidt 0.01400 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00600 2 9 10 28 m_Force_term_Elocal_and_Epc 0.00100 1 10 11 30 m_CD_wd_chgq 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.302495 0.750000 0.270077 4.2840 5.3977 12.0507 1 1 1 !** 2 0.591725 0.750000 0.238501 8.4000 5.3977 10.6354 1 1 1 !** 3 0.268447 0.250000 0.208680 3.8040 1.7992 9.3105 1 1 1 !** 4 0.736319 0.250000 0.204945 10.4589 1.7992 9.1345 1 1 1 !** 5 0.005124 0.250000 0.153594 0.0624 1.7992 6.8567 1 1 1 !** 6 0.491376 0.250000 0.138734 6.9795 1.7992 6.1836 1 1 1 !** 7 0.000433 0.750000 0.094278 -0.0003 5.3977 4.2088 1 1 1 !** 8 0.501252 0.750000 0.081039 7.1239 5.3977 3.6077 1 1 1 !** 9 0.236763 0.750000 0.029082 3.3656 5.3977 1.2935 1 1 1 !** 10 0.764248 0.750000 0.029053 10.8682 5.3977 1.2817 1 1 1 !** 11 0.697505 0.250000 0.729923 9.8710 1.7992 32.5713 1 1 1 !** 12 0.408275 0.250000 0.761499 5.7550 1.7992 33.9867 1 1 1 !** 13 0.731553 0.750000 0.791320 10.3511 5.3977 35.3115 1 1 1 !** 14 0.263681 0.750000 0.795055 3.6961 5.3977 35.4876 1 1 1 !** 15 -0.005124 0.750000 0.846406 -0.1307 5.3977 37.7854 1 1 1 !** 16 0.508624 0.750000 0.861266 7.1755 5.3977 38.4385 1 1 1 !** 17 -0.000433 0.250000 0.905722 -0.0680 1.7992 40.4333 1 1 1 !** 18 0.498748 0.250000 0.918961 7.0311 1.7992 41.0144 1 1 1 !** 19 0.763237 0.250000 0.970918 10.7894 1.7992 43.3286 1 1 1 !** 20 0.235752 0.250000 0.970947 3.2869 1.7992 43.3404 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2233516502 -0.0000000000 -0.0199583573 b_vector -0.0000000000 7.1969277047 -0.0000000000 c_vector -0.0683193662 0.0000000000 44.6420481927 -- stress tensor obtained from iteration_unit_cell 296 -- 0.0000046567 0.0000000000 -0.0000001754 0.0000000000 0.0000022477 0.0000000000 -0.0000001754 0.0000000000 -0.0000017676 -- current cps and pos -- 4.2840406126 5.3976957785 12.0507470790 0.3024949533 0.7500000000 0.2700768641 8.4000138307 5.3976957785 10.6353650145 0.5917246706 0.7500000000 0.2385010388 3.8039577964 1.7992319262 9.3105489307 0.2684469021 0.2500000000 0.2086800912 10.4589233195 1.7992319262 9.1344755193 0.7363190688 0.2500000000 0.2049451494 0.0623891299 1.7992319262 6.8566634846 0.0051241507 0.2500000000 0.1535943361 6.9795283936 1.7992319262 6.1835655899 0.4913755062 0.2500000000 0.1387340610 -0.0002867618 5.3976957785 4.2087760514 0.0004326888 0.7500000000 0.0942784854 7.1239452119 5.3976957785 3.6077336286 0.5012518783 0.7500000000 0.0810387950 3.3655832058 5.3976957785 1.2935333930 0.2367634662 0.7500000000 0.0290815242 10.8681813343 5.3976957785 1.2817312933 0.7642478709 0.7500000000 0.0290529776 9.8709916713 1.7992319262 32.5713427565 0.6975050467 0.2500000000 0.7299231359 5.7550184533 1.7992319262 33.9867248210 0.4082753294 0.2500000000 0.7614989612 10.3510744875 5.3976957785 35.3115409047 0.7315530979 0.7500000000 0.7913199088 3.6961089644 5.3976957785 35.4876143162 0.2636809312 0.7500000000 0.7950548506 -0.1307084961 5.3976957785 37.7853847081 -0.0051241507 0.7500000000 0.8464056639 7.1755038903 5.3976957785 38.4385242455 0.5086244938 0.7500000000 0.8612659390 -0.0680326044 1.7992319262 40.4332721413 -0.0004326888 0.2500000000 0.9057215146 7.0310870720 1.7992319262 41.0143562069 0.4987481217 0.2500000000 0.9189612050 10.7894490781 1.7992319262 43.3285564424 0.7632365338 0.2500000000 0.9709184758 3.2868509496 1.7992319262 43.3403585422 0.2357521291 0.2500000000 0.9709470224 -- max. stress : 0.0000046567 -- -- force acting on the unit cell -- a_vector 0.0000662369 -0.0000000000 -0.0000024589 b_vector 0.0000000000 0.0000161765 0.0000000000 c_vector -0.0000081465 0.0000000000 -0.0000788957 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0010743568 -0.0000000000 -0.0000899653 b_vector 0.0000000000 0.0002205385 0.0000000000 c_vector -0.0002865003 -0.0000000000 -0.0066090262 max: 0.0066090262 -- new lattice -- a_vector 14.2222772934 -0.0000000000 -0.0200483226 b_vector -0.0000000000 7.1971482432 -0.0000000000 c_vector -0.0686058665 0.0000000000 44.6354391666 -- new cps and pos -- 4.2836382480 5.3978611824 12.0489349199 0.3024949533 0.7500000000 0.2700768641 8.3993097767 5.3978611824 10.6337355202 0.5917246706 0.7500000000 0.2385010388 3.8036096018 1.7992870608 9.3091456076 0.2684469021 0.2500000000 0.2086800912 10.4580735333 1.7992870608 9.1330547882 0.7363190688 0.2500000000 0.2049451494 0.0623396199 1.7992870608 6.8556479146 0.0051241507 0.2500000000 0.1535943361 6.9789607337 1.7992870608 6.1826044861 0.4913755062 0.2500000000 0.1387340610 -0.0003142375 5.3978611824 4.2081529235 0.0004326888 0.7500000000 0.0942784854 7.1233834709 5.3978611824 3.6071529458 0.5012518783 0.7500000000 0.0810387950 3.3653205055 5.3978611824 1.2933198920 0.2367634662 0.7500000000 0.0290815242 10.8673519357 5.3978611824 1.2814705256 0.7642478709 0.7500000000 0.0290529776 9.8700331789 1.7992870608 32.5664559241 0.6975050467 0.2500000000 0.7299231359 5.7543616502 1.7992870608 33.9816553238 0.4082753294 0.2500000000 0.7614989612 10.3500618251 5.3978611824 35.3062452363 0.7315530979 0.7500000000 0.7913199088 3.6955978936 5.3978611824 35.4823360557 0.2636809312 0.7500000000 0.7950548506 -0.1309454864 5.3978611824 37.7797912519 -0.0051241507 0.7500000000 0.8464056639 7.1747106932 5.3978611824 38.4327863579 0.5086244938 0.7500000000 0.8612659390 -0.0682916291 1.7992870608 40.4272862430 -0.0004326888 0.2500000000 0.9057215146 7.0302879559 1.7992870608 41.0082378982 0.4987481217 0.2500000000 0.9189612050 10.7883509213 1.7992870608 43.3220709520 0.7632365338 0.2500000000 0.9709184758 3.2863194911 1.7992870608 43.3339203184 0.2357521291 0.2500000000 0.9709470224 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4418 0.0000 0.0002 14.2223 -0.0000 -0.0686 0.0000 0.8730 0.0000 -0.0000 7.1971 0.0000 0.0007 -0.0000 0.1408 -0.0200 -0.0000 44.6354 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.22229 a2= 7.19715 a3= 44.63549 a.u. a = 90.00000 b = 90.16883 g = 90.00000 deg. axis angle 19.59046 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4418 0.0000 0.0002 14.2223 -0.0000 -0.0686 0.0000 0.8730 0.0000 -0.0000 7.1971 0.0000 0.0007 -0.0000 0.1408 -0.0200 -0.0000 44.6354 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.283638248 5.397861182 12.048934920 0.000000000 2 8.399309777 5.397861182 10.633735520 0.000000000 3 3.803609602 1.799287061 9.309145608 0.000000000 4 10.458073533 1.799287061 9.133054788 0.000000000 5 0.062339620 1.799287061 6.855647915 0.000000000 6 6.978960734 1.799287061 6.182604486 0.000000000 7 -0.000314237 5.397861182 4.208152924 0.000000000 8 7.123383471 5.397861182 3.607152946 0.000000000 9 3.365320506 5.397861182 1.293319892 0.000000000 10 10.867351936 5.397861182 1.281470526 0.000000000 11 9.870033179 1.799287061 32.566455924 0.000000000 12 5.754361650 1.799287061 33.981655324 0.000000000 13 10.350061825 5.397861182 35.306245236 0.000000000 14 3.695597894 5.397861182 35.482336056 0.000000000 15 -0.130945486 5.397861182 37.779791252 0.000000000 16 7.174710693 5.397861182 38.432786358 0.000000000 17 -0.068291629 1.799287061 40.427286243 0.000000000 18 7.030287956 1.799287061 41.008237898 0.000000000 19 10.788350921 1.799287061 43.322070952 0.000000000 20 3.286319491 1.799287061 43.333920318 0.000000000 === Symmetrized internal coordinates === 1 0.302494953 0.750000000 0.270076864 2 0.591724671 0.750000000 0.238501039 3 0.268446902 0.250000000 0.208680091 4 0.736319069 0.250000000 0.204945149 5 0.005124151 0.250000000 0.153594336 6 0.491375506 0.250000000 0.138734061 7 0.000432689 0.750000000 0.094278485 8 0.501251878 0.750000000 0.081038795 9 0.236763466 0.750000000 0.029081524 10 0.764247871 0.750000000 0.029052978 11 0.697505047 0.250000000 0.729923136 12 0.408275329 0.250000000 0.761498961 13 0.731553098 0.750000000 0.791319909 14 0.263680931 0.750000000 0.795054851 15 -0.005124151 0.750000000 0.846405664 16 0.508624494 0.750000000 0.861265939 17 -0.000432689 0.250000000 0.905721515 18 0.498748122 0.250000000 0.918961205 19 0.763236534 0.250000000 0.970918476 20 0.235752129 0.250000000 0.970947022 === Lattice parameters === a ,b ,c = 14.22229142 7.19714824 44.63549189 Bohr alpha,beta,gamma = 90.00000000 90.16883158 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 3.5986 0.0000 1.0000 0.0000 0.5000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 3.5986 -0.0000 -1.0000 -0.0000 0.5000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 57 KNXP,KNYP,KNZP = 19 10 57 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 57 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 4957 39483 39483 !pwBS kgp_reduced = 39483 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 39483 !kgp = 39483 !kgp_reduced = 39483 !|| ista_kngp, iend_kngp = 1, 1975, mp_kngp = 1975, kngp = 39483 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 768 n_rGpv = 19 10 57 mmdim = 38 20 114 !pwBS: g_list size = 38 20 114 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 257551680 155032960 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 256102528 257513536 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1103 -0.3274 0.0702 -0.2500 -0.3750 0.5000 0.5000 2 -0.1103 -0.1091 0.0702 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 4961 4961 6155 !# JJT(=sum(iba)) = 9877 MEAN GRV = 3.99983441 !# pwbs kg_gamma = 0 ! iba( 1) = 4916, nbase( 4916, 1) = 6155 ! iba( 2) = 4961, nbase( 4961, 2) = 5577 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 1975, mp_kgpm = 1975, kgpm = 39483 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4916 <> !|| ik = 2 iba( 2) = 4961 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002089783601 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2089783601D-02 alf = 2.166667 aamin = 13.000000 ! kg = 39483 newldg = 13143 Ewald sum = 0.182074145485D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 14 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.83300 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 13 m_ES_WF_in_Rspace(1) 0.03700 42 3 4 15 m_ES_Vnonlocal_W 0.03200 8 4 5 11 betar_dot_Psi 0.02800 12 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 10 modified_gram_schmidt 0.01600 4 7 8 16 evolve_WFs_in_subspace 0.01600 2 8 9 26 m_Force_term_drv_of_flmt 0.01600 1 9 10 4 m_PP_local_part 0.01300 1 10 11 12 energy_eigen_values 0.01200 4 11 12 22 m_CD_softpart 0.00700 1 12 13 28 m_Force_term_Elocal_and_Epc 0.00100 1 13 14 30 m_CD_wd_chgq 0.00100 1 14 <> ---- iteration(total, unitcell, ionic, elelctronic) = 11093 297 1 1 ---- TOTAL ENERGY FOR 11093 -TH ITER= -50.475055933774 edel = 0.281300D+02 : SOLVER = SUBMAT + PKOSUGI KI= 50.919295292319 HA= 203.789274352828 XC= -22.025293602748 LO= -482.890829924148 NL= 17.658352463080 EW= 182.074145484894 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1260, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines (11093) >> no id subroutine name time(sec) r(%) count no(2) 1 17 decide_correction_vector 0.05800 22.66 6 1 2 21 evolve_WFs_in_subspace 0.05800 22.66 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 17.19 54 3 4 20 prepare_Hloc_phi 0.04000 15.62 6 4 5 15 m_ES_Vnonlocal_W 0.03400 13.28 8 5 6 11 betar_dot_Psi 0.02500 9.77 10 6 7 8 m_XC_cal_potential 0.02400 9.38 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.86 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.30 6 9 10 22 m_CD_softpart 0.00700 2.73 1 10 Total cputime of ( 11093 )-th iteration 0.25600 / 2404.691 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11094 297 1 2 ---- TOTAL ENERGY FOR 11094 -TH ITER= -76.160533473443 edel = -0.256855D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.568277735027 HA= 279.317367792104 XC= -24.290934234611 LO= -566.640759897804 NL= 20.811369646946 EW= 182.074145484894 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 137, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11095 297 1 3 ---- TOTAL ENERGY FOR 11095 -TH ITER= -77.878839644541 edel = -0.171831D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.630979189524 HA= 273.365529116180 XC= -24.394132062181 LO= -560.193803612959 NL= 19.638442240001 EW= 182.074145484894 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines (11095) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05900 21.93 6 1 2 17 decide_correction_vector 0.05600 20.82 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04500 16.73 54 3 4 20 prepare_Hloc_phi 0.04100 15.24 6 4 5 8 m_XC_cal_potential 0.03600 13.38 2 5 6 15 m_ES_Vnonlocal_W 0.03500 13.01 8 6 7 11 betar_dot_Psi 0.02300 8.55 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.58 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.46 6 9 10 22 m_CD_softpart 0.00800 2.97 1 10 Total cputime of ( 11095 )-th iteration 0.26900 / 2405.217 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11096 297 1 4 ---- TOTAL ENERGY FOR 11096 -TH ITER= -78.246849366737 edel = -0.368010D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.208260569369 HA= 270.706543645427 XC= -24.278187091462 LO= -556.854149324829 NL= 18.896537349864 EW= 182.074145484894 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11097 297 1 5 ---- TOTAL ENERGY FOR 11097 -TH ITER= -78.442980095669 edel = -0.196131D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.347204469544 HA= 267.956650811665 XC= -23.967271041752 LO= -552.501786377258 NL= 17.648076557238 EW= 182.074145484894 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11098 297 1 6 ---- TOTAL ENERGY FOR 11098 -TH ITER= -78.467213814276 edel = -0.242337D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.343474390875 HA= 267.403680228487 XC= -23.963806923701 LO= -551.930312604025 NL= 17.605605609194 EW= 182.074145484894 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11099 297 1 7 ---- TOTAL ENERGY FOR 11099 -TH ITER= -78.525348511333 edel = -0.581347D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.321323678008 HA= 265.281145089536 XC= -23.957025206413 LO= -549.739720024869 NL= 17.494782467510 EW= 182.074145484894 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11100 297 1 8 ---- TOTAL ENERGY FOR 11100 -TH ITER= -78.544513502025 edel = -0.191650D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.244140522113 HA= 264.386903396416 XC= -23.928842241540 LO= -548.746809874975 NL= 17.425949211066 EW= 182.074145484894 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 647, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11101 297 1 9 ---- TOTAL ENERGY FOR 11101 -TH ITER= -78.584823837836 edel = -0.403103D-01 : SOLVER = SUBMAT + RMM3 KI= 30.167797421139 HA= 261.611986590921 XC= -23.899200561431 LO= -545.947923016041 NL= 17.408370242682 EW= 182.074145484894 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1323, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines (11101) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03200 20.38 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02600 16.56 36 2 3 8 m_XC_cal_potential 0.02400 15.29 2 3 4 11 betar_dot_Psi 0.02300 14.65 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.55 2 5 6 10 modified_gram_schmidt 0.01200 7.64 2 6 7 22 m_CD_softpart 0.00700 4.46 1 7 8 12 energy_eigen_values 0.00600 3.82 2 8 9 25 m_CD_mix_pulay 0.00100 0.64 1 9 Total cputime of ( 11101 )-th iteration 0.15700 / 2406.664 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11102 297 1 10 ---- TOTAL ENERGY FOR 11102 -TH ITER= -78.593696798387 edel = -0.887296D-02 : SOLVER = SUBMAT + RMM3 KI= 30.133824315482 HA= 260.534337537916 XC= -23.886775445666 LO= -544.849060716457 NL= 17.399832025443 EW= 182.074145484894 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 396, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11103 297 1 11 ---- TOTAL ENERGY FOR 11103 -TH ITER= -78.592825032345 edel = 0.871766D-03 : SOLVER = SUBMAT + RMM3 KI= 30.160232832327 HA= 260.956255096782 XC= -23.895739929171 LO= -545.311005228010 NL= 17.423286710833 EW= 182.074145484894 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2511, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11104 297 1 12 ---- TOTAL ENERGY FOR 11104 -TH ITER= -78.596558667376 edel = -0.373364D-02 : SOLVER = SUBMAT + RMM3 KI= 30.150930417657 HA= 260.223185363665 XC= -23.891502134387 LO= -544.573827884280 NL= 17.420510085074 EW= 182.074145484894 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3356, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11105 297 1 13 ---- TOTAL ENERGY FOR 11105 -TH ITER= -78.603630678942 edel = -0.707201D-02 : SOLVER = SUBMAT + RMM3 KI= 30.098812261752 HA= 258.931807804355 XC= -23.871084231084 LO= -543.235151949163 NL= 17.397839950304 EW= 182.074145484894 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3760, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11106 297 1 14 ---- TOTAL ENERGY FOR 11106 -TH ITER= -78.604542950574 edel = -0.912272D-03 : SOLVER = SUBMAT + RMM3 KI= 30.070356779437 HA= 258.225205294017 XC= -23.859821109118 LO= -542.495580085938 NL= 17.381150686134 EW= 182.074145484894 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2190, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11107 297 1 15 ---- TOTAL ENERGY FOR 11107 -TH ITER= -78.604852781487 edel = -0.309831D-03 : SOLVER = SUBMAT + RMM3 KI= 30.068645602681 HA= 258.406800996032 XC= -23.859354516616 LO= -542.670218361574 NL= 17.375128013097 EW= 182.074145484894 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1969, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11108 297 1 16 ---- TOTAL ENERGY FOR 11108 -TH ITER= -78.604952586004 edel = -0.998045D-04 : SOLVER = SUBMAT + RMM3 KI= 30.061330450154 HA= 258.232800366451 XC= -23.856751133300 LO= -542.489638909681 NL= 17.373161155479 EW= 182.074145484894 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11109 297 1 17 ---- TOTAL ENERGY FOR 11109 -TH ITER= -78.604988997257 edel = -0.364113D-04 : SOLVER = SUBMAT + RMM3 KI= 30.064829211802 HA= 258.340925734703 XC= -23.858500530428 LO= -542.603633102698 NL= 17.377244204469 EW= 182.074145484894 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11110 297 1 18 ---- TOTAL ENERGY FOR 11110 -TH ITER= -78.605012486288 edel = -0.234890D-04 : SOLVER = SUBMAT + RMM3 KI= 30.061694510277 HA= 258.293467197478 XC= -23.857266861427 LO= -542.552855079741 NL= 17.375802262231 EW= 182.074145484894 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11111 297 1 19 ---- TOTAL ENERGY FOR 11111 -TH ITER= -78.605020184173 edel = -0.769789D-05 : SOLVER = SUBMAT + RMM3 KI= 30.061291725759 HA= 258.283726345053 XC= -23.857030624284 LO= -542.543645016864 NL= 17.376491901268 EW= 182.074145484894 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11112 297 1 20 ---- TOTAL ENERGY FOR 11112 -TH ITER= -78.605025051648 edel = -0.486747D-05 : SOLVER = SUBMAT + RMM3 KI= 30.059854421830 HA= 258.241666108278 XC= -23.856425798375 LO= -542.499823122909 NL= 17.375557854634 EW= 182.074145484894 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11113 297 1 21 ---- TOTAL ENERGY FOR 11113 -TH ITER= -78.605026049006 edel = -0.997358D-06 : SOLVER = SUBMAT + RMM3 KI= 30.059922035023 HA= 258.233571217712 XC= -23.856477223644 LO= -542.491832496635 NL= 17.375644933644 EW= 182.074145484894 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11114 297 1 22 ---- TOTAL ENERGY FOR 11114 -TH ITER= -78.605026364308 edel = -0.315303D-06 : SOLVER = SUBMAT + RMM3 KI= 30.059878196435 HA= 258.228717862487 XC= -23.856448677342 LO= -542.486937755329 NL= 17.375618524547 EW= 182.074145484894 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11115 297 1 23 ---- TOTAL ENERGY FOR 11115 -TH ITER= -78.605026610013 edel = -0.245705D-06 : SOLVER = SUBMAT + RMM3 KI= 30.059865743688 HA= 258.226481944664 XC= -23.856446284440 LO= -542.484753577734 NL= 17.375680078915 EW= 182.074145484894 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11116 297 1 24 ---- TOTAL ENERGY FOR 11116 -TH ITER= -78.605026838429 edel = -0.228416D-06 : SOLVER = SUBMAT + RMM3 KI= 30.059851411361 HA= 258.229134322902 XC= -23.856443430171 LO= -542.487409946599 NL= 17.375695319183 EW= 182.074145484894 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11117 297 1 25 ---- TOTAL ENERGY FOR 11117 -TH ITER= -78.605026953046 edel = -0.114617D-06 : SOLVER = SUBMAT + RMM3 KI= 30.059835888765 HA= 258.230314811127 XC= -23.856439336204 LO= -542.488568084774 NL= 17.375684283144 EW= 182.074145484894 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11118 297 1 26 ---- TOTAL ENERGY FOR 11118 -TH ITER= -78.605027076881 edel = -0.123834D-06 : SOLVER = SUBMAT + RMM3 KI= 30.059938155853 HA= 258.236963201291 XC= -23.856478306086 LO= -542.495313468306 NL= 17.375717855472 EW= 182.074145484894 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11119 297 1 27 ---- TOTAL ENERGY FOR 11119 -TH ITER= -78.605027099256 edel = -0.223751D-07 : SOLVER = SUBMAT + RMM3 KI= 30.059917717938 HA= 258.237538003801 XC= -23.856470329478 LO= -542.495861364849 NL= 17.375703388438 EW= 182.074145484894 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11120 297 1 28 ---- TOTAL ENERGY FOR 11120 -TH ITER= -78.605027107299 edel = -0.804305D-08 : SOLVER = SUBMAT + RMM3 KI= 30.059888060910 HA= 258.236525201692 XC= -23.856459470308 LO= -542.494823882817 NL= 17.375697498329 EW= 182.074145484894 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11121 297 1 29 ---- TOTAL ENERGY FOR 11121 -TH ITER= -78.605027112340 edel = -0.504136D-08 : SOLVER = SUBMAT + RMM3 KI= 30.059902957424 HA= 258.236886848106 XC= -23.856465252844 LO= -542.495205180749 NL= 17.375708030827 EW= 182.074145484894 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11122 297 1 30 ---- TOTAL ENERGY FOR 11122 -TH ITER= -78.605027114595 edel = -0.225511D-08 : SOLVER = SUBMAT + RMM3 KI= 30.059902521735 HA= 258.236674177124 XC= -23.856464808335 LO= -542.494994102234 NL= 17.375709612220 EW= 182.074145484894 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11123 297 1 31 ---- TOTAL ENERGY FOR 11123 -TH ITER= -78.605027122747 edel = -0.815139D-08 : SOLVER = SUBMAT + RMM3 KI= 30.059890525219 HA= 258.236168446846 XC= -23.856460035412 LO= -542.494475385488 NL= 17.375703841194 EW= 182.074145484894 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11124 297 1 32 ---- TOTAL ENERGY FOR 11124 -TH ITER= -78.605027130369 edel = -0.762198D-08 : SOLVER = SUBMAT + RMM3 KI= 30.059892486116 HA= 258.236318417330 XC= -23.856460624246 LO= -542.494627121828 NL= 17.375704227365 EW= 182.074145484894 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines (11124) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 19.76 8 1 2 8 m_XC_cal_potential 0.02900 17.37 2 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 16.17 36 3 4 11 betar_dot_Psi 0.02300 13.77 10 4 5 16 evolve_WFs_in_subspace 0.01500 8.98 2 5 6 10 modified_gram_schmidt 0.01200 7.19 2 6 7 22 m_CD_softpart 0.00800 4.79 1 7 8 12 energy_eigen_values 0.00500 2.99 2 8 9 23 m_CD_hardpart 0.00100 0.60 1 9 10 25 m_CD_mix_pulay 0.00100 0.60 1 10 Total cputime of ( 11124 )-th iteration 0.16700 / 2410.290 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11125 297 1 33 ---- TOTAL ENERGY FOR 11125 -TH ITER= -78.605027137679 edel = -0.730986D-08 : SOLVER = SUBMAT + RMM3 KI= 30.059892945362 HA= 258.236335264686 XC= -23.856460699831 LO= -542.494644568643 NL= 17.375704435853 EW= 182.074145484894 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines (11125) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 20.89 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02600 16.46 36 2 3 11 betar_dot_Psi 0.02300 14.56 10 3 4 8 m_XC_cal_potential 0.02300 14.56 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.49 2 5 6 10 modified_gram_schmidt 0.01200 7.59 2 6 7 22 m_CD_softpart 0.00700 4.43 1 7 8 12 energy_eigen_values 0.00500 3.16 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 10 25 m_CD_mix_pulay 0.00100 0.63 1 10 Total cputime of ( 11125 )-th iteration 0.15800 / 2410.447 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11126 297 1 34 ---- TOTAL ENERGY FOR 11126 -TH ITER= -78.605027144777 edel = -0.709875D-08 : SOLVER = SUBMAT + RMM3 KI= 30.059893707669 HA= 258.236371722308 XC= -23.856460969263 LO= -542.494681274227 NL= 17.375704183841 EW= 182.074145484894 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11127 297 1 35 ---- TOTAL ENERGY FOR 11127 -TH ITER= -78.605027144917 edel = -0.139622D-09 : SOLVER = SUBMAT + RMM3 KI= 30.059893667237 HA= 258.236389362465 XC= -23.856460881104 LO= -542.494698804272 NL= 17.375704025863 EW= 182.074145484894 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1396D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.974964189491D-03 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 11127 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.283638 5.397861 12.048935 -0.000134 0.000000 0.000966 0.000975 !forc 2 11 9.870033 1.799287 32.566456 0.000134 0.000000 -0.000966 0.000975 !forc 3 2 8.399310 5.397861 10.633736 -0.000012 0.000000 0.000898 0.000898 !forc 4 12 5.754362 1.799287 33.981655 0.000012 0.000000 -0.000898 0.000898 !forc 5 3 3.803610 1.799287 9.309146 0.000005 0.000000 0.000767 0.000767 !forc 6 13 10.350062 5.397861 35.306245 -0.000005 0.000000 -0.000767 0.000767 !forc 7 4 10.458074 1.799287 9.133055 0.000018 0.000000 0.000758 0.000759 !forc 8 14 3.695598 5.397861 35.482336 -0.000018 0.000000 -0.000758 0.000759 !forc 9 6 6.978961 1.799287 6.182604 0.000014 0.000000 0.000516 0.000516 !forc 10 16 7.174711 5.397861 38.432786 -0.000014 0.000000 -0.000516 0.000516 STRESS TENSOR KI 0.0043601093 -0.0000000000 0.0000094437 -0.0000000000 0.0043718031 -0.0000000000 0.0000094437 -0.0000000000 0.0044266661 STRESS TENSOR G1 -0.0004320034 0.0000000000 -0.0000046434 0.0000000000 -0.0004303100 -0.0000000000 -0.0000046434 -0.0000000000 -0.0004421781 STRESS TENSOR G2 0.0003061888 -0.0000000000 0.0000030783 -0.0000000000 0.0003061219 0.0000000000 0.0000030783 0.0000000000 0.0003123043 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014738831 0.0000000000 -0.0000000000 0.0000000000 -0.0014738831 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014738831 STRESS TENSOR XC -0.0015996978 0.0000000000 -0.0000015651 0.0000000000 -0.0015980712 -0.0000000000 -0.0000015651 -0.0000000000 -0.0016037570 STRESS TENSOR LO -0.1141979791 0.0000000000 0.0010388229 0.0000000000 -0.1161651139 -0.0000000000 0.0010388229 -0.0000000000 0.1096651013 STRESS TENSOR HA 0.0549716922 -0.0000000000 -0.0003322628 -0.0000000000 0.0557940516 0.0000000000 -0.0003322628 0.0000000000 -0.0542448497 STRESS TENSOR NL 0.0053340584 -0.0000000000 -0.0000541978 -0.0000000000 0.0053372522 -0.0000000000 -0.0000541978 -0.0000000000 0.0053037267 STRESS TENSOR EW 0.0511369024 -0.0000000000 -0.0006604256 -0.0000000000 0.0522623751 0.0000000000 -0.0006604256 0.0000000000 -0.0635482228 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000050855 -0.0000000000 -0.0000001849 -0.0000000000 0.0000022969 0.0000000000 -0.0000001849 0.0000000000 -0.0000013354 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000050855 -0.0000000000 -0.0000001849 -0.0000000000 0.0000022969 0.0000000000 -0.0000001849 0.0000000000 -0.0000013354 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.28363825 5.39786118 12.04893492 0.3024950 0.7500000 0.2700769 !ion 2 8.39930978 5.39786118 10.63373552 0.5917247 0.7500000 0.2385010 !ion 3 3.80360960 1.79928706 9.30914561 0.2684469 0.2500000 0.2086801 !ion 4 10.45807353 1.79928706 9.13305479 0.7363191 0.2500000 0.2049451 !ion 5 0.06233962 1.79928706 6.85564791 0.0051242 0.2500000 0.1535943 !ion 6 6.97896073 1.79928706 6.18260449 0.4913755 0.2500000 0.1387341 !ion 7 -0.00031424 5.39786118 4.20815292 0.0004327 0.7500000 0.0942785 !ion 8 7.12338347 5.39786118 3.60715295 0.5012519 0.7500000 0.0810388 !ion 9 3.36532051 5.39786118 1.29331989 0.2367635 0.7500000 0.0290815 !ion 10 10.86735194 5.39786118 1.28147053 0.7642479 0.7500000 0.0290530 !ion 11 9.87003318 1.79928706 32.56645592 0.6975050 0.2500000 0.7299231 !ion 12 5.75436165 1.79928706 33.98165532 0.4082753 0.2500000 0.7614990 !ion 13 10.35006183 5.39786118 35.30624524 0.7315531 0.7500000 0.7913199 !ion 14 3.69559789 5.39786118 35.48233606 0.2636809 0.7500000 0.7950549 !ion 15 -0.13094549 5.39786118 37.77979125 -0.0051242 0.7500000 0.8464057 !ion 16 7.17471069 5.39786118 38.43278636 0.5086245 0.7500000 0.8612659 !ion 17 -0.06829163 1.79928706 40.42728624 -0.0004327 0.2500000 0.9057215 !ion 18 7.03028796 1.79928706 41.00823790 0.4987481 0.2500000 0.9189612 !ion 19 10.78835092 1.79928706 43.32207095 0.7632365 0.2500000 0.9709185 !ion 20 3.28631949 1.79928706 43.33392032 0.2357521 0.2500000 0.9709470 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.06507974 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.013333 0.023829 0.030868 0.078315 0.089694 0.106021 ik = 2 0.037095 0.049749 0.056431 0.106021 0.107376 0.137588 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.03100 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 36 3 4 11 betar_dot_Psi 0.02300 10 4 5 16 evolve_WFs_in_subspace 0.01500 2 5 6 26 m_Force_term_drv_of_flmt 0.01500 1 6 7 10 modified_gram_schmidt 0.01200 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00500 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 28 m_Force_term_Elocal_and_Epc 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.302495 0.750000 0.270077 4.2836 5.3979 12.0489 1 1 1 !** 2 0.591725 0.750000 0.238501 8.3993 5.3979 10.6337 1 1 1 !** 3 0.268447 0.250000 0.208680 3.8036 1.7993 9.3091 1 1 1 !** 4 0.736319 0.250000 0.204945 10.4581 1.7993 9.1331 1 1 1 !** 5 0.005124 0.250000 0.153594 0.0623 1.7993 6.8556 1 1 1 !** 6 0.491376 0.250000 0.138734 6.9790 1.7993 6.1826 1 1 1 !** 7 0.000433 0.750000 0.094278 -0.0003 5.3979 4.2082 1 1 1 !** 8 0.501252 0.750000 0.081039 7.1234 5.3979 3.6072 1 1 1 !** 9 0.236763 0.750000 0.029082 3.3653 5.3979 1.2933 1 1 1 !** 10 0.764248 0.750000 0.029053 10.8674 5.3979 1.2815 1 1 1 !** 11 0.697505 0.250000 0.729923 9.8700 1.7993 32.5665 1 1 1 !** 12 0.408275 0.250000 0.761499 5.7544 1.7993 33.9817 1 1 1 !** 13 0.731553 0.750000 0.791320 10.3501 5.3979 35.3062 1 1 1 !** 14 0.263681 0.750000 0.795055 3.6956 5.3979 35.4823 1 1 1 !** 15 -0.005124 0.750000 0.846406 -0.1309 5.3979 37.7798 1 1 1 !** 16 0.508624 0.750000 0.861266 7.1747 5.3979 38.4328 1 1 1 !** 17 -0.000433 0.250000 0.905722 -0.0683 1.7993 40.4273 1 1 1 !** 18 0.498748 0.250000 0.918961 7.0303 1.7993 41.0082 1 1 1 !** 19 0.763237 0.250000 0.970918 10.7884 1.7993 43.3221 1 1 1 !** 20 0.235752 0.250000 0.970947 3.2863 1.7993 43.3339 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2222772934 -0.0000000000 -0.0200483226 b_vector -0.0000000000 7.1971482432 -0.0000000000 c_vector -0.0686058665 0.0000000000 44.6354391666 -- stress tensor obtained from iteration_unit_cell 297 -- 0.0000050855 -0.0000000000 -0.0000001849 -0.0000000000 0.0000022969 0.0000000000 -0.0000001849 0.0000000000 -0.0000013354 -- current cps and pos -- 4.2836382480 5.3978611824 12.0489349199 0.3024949533 0.7500000000 0.2700768641 8.3993097767 5.3978611824 10.6337355202 0.5917246706 0.7500000000 0.2385010388 3.8036096018 1.7992870608 9.3091456076 0.2684469021 0.2500000000 0.2086800912 10.4580735333 1.7992870608 9.1330547882 0.7363190688 0.2500000000 0.2049451494 0.0623396199 1.7992870608 6.8556479146 0.0051241507 0.2500000000 0.1535943361 6.9789607337 1.7992870608 6.1826044861 0.4913755062 0.2500000000 0.1387340610 -0.0003142375 5.3978611824 4.2081529235 0.0004326888 0.7500000000 0.0942784854 7.1233834709 5.3978611824 3.6071529458 0.5012518783 0.7500000000 0.0810387950 3.3653205055 5.3978611824 1.2933198920 0.2367634662 0.7500000000 0.0290815242 10.8673519357 5.3978611824 1.2814705256 0.7642478709 0.7500000000 0.0290529776 9.8700331789 1.7992870608 32.5664559241 0.6975050467 0.2500000000 0.7299231359 5.7543616502 1.7992870608 33.9816553238 0.4082753294 0.2500000000 0.7614989612 10.3500618251 5.3978611824 35.3062452363 0.7315530979 0.7500000000 0.7913199088 3.6955978936 5.3978611824 35.4823360557 0.2636809312 0.7500000000 0.7950548506 -0.1309454864 5.3978611824 37.7797912519 -0.0051241507 0.7500000000 0.8464056639 7.1747106932 5.3978611824 38.4327863579 0.5086244938 0.7500000000 0.8612659390 -0.0682916291 1.7992870608 40.4272862430 -0.0004326888 0.2500000000 0.9057215146 7.0302879559 1.7992870608 41.0082378982 0.4987481217 0.2500000000 0.9189612050 10.7883509213 1.7992870608 43.3220709520 0.7632365338 0.2500000000 0.9709184758 3.2863194911 1.7992870608 43.3339203184 0.2357521291 0.2500000000 0.9709470224 -- max. stress : 0.0000050855 -- -- force acting on the unit cell -- a_vector 0.0000723313 -0.0000000000 -0.0000026027 b_vector 0.0000000000 0.0000165312 0.0000000000 c_vector -0.0000086014 0.0000000000 -0.0000595941 !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0006812434 -0.0000000000 -0.0000669934 b_vector 0.0000000000 0.0001754476 0.0000000000 c_vector -0.0002136862 -0.0000000000 -0.0047571033 max: 0.0047571033 -- new lattice -- a_vector 14.2215960500 -0.0000000000 -0.0201153160 b_vector -0.0000000000 7.1973236908 -0.0000000000 c_vector -0.0688195527 0.0000000000 44.6306820632 -- new cps and pos -- 4.2833744636 5.3979927681 12.0476298711 0.3024949533 0.7500000000 0.2700768641 8.3988557037 5.3979927681 10.6325613044 0.5917246706 0.7500000000 0.2385010388 3.8033821320 1.7993309227 9.3081349107 0.2684469021 0.2500000000 0.2086800912 10.4575281268 1.7993309227 9.1320305145 0.7363190688 0.2500000000 0.2049451494 0.0623033081 1.7993309227 6.8549169072 0.0051241507 0.2500000000 0.1535943361 6.9785963418 1.7993309227 6.1819115949 0.4913755062 0.2500000000 0.1387340610 -0.0003346783 5.3979927681 4.2077044020 0.0004326888 0.7500000000 0.0942784854 7.1230246795 5.3979927681 3.6067338553 0.5012518783 0.7500000000 0.0810387950 3.3651529977 5.3979927681 1.2931656866 0.2367634662 0.7500000000 0.0290815242 10.8668250887 5.3979927681 1.2812811180 0.7642478709 0.7500000000 0.0290529776 9.8694020337 1.7993309227 32.5629368761 0.6975050467 0.2500000000 0.7299231359 5.7539207935 1.7993309227 33.9780054428 0.4082753294 0.2500000000 0.7614989612 10.3493943652 5.3979927681 35.3024318365 0.7315530979 0.7500000000 0.7913199088 3.6952483705 5.3979927681 35.4785362328 0.2636809312 0.7500000000 0.7950548506 -0.1311228608 5.3979927681 37.7757651560 -0.0051241507 0.7500000000 0.8464056639 7.1741801555 5.3979927681 38.4286551523 0.5086244938 0.7500000000 0.8612659390 -0.0684848745 1.7993309227 40.4229776612 -0.0004326888 0.2500000000 0.9057215146 7.0297518178 1.7993309227 41.0038328919 0.4987481217 0.2500000000 0.9189612050 10.7876234996 1.7993309227 43.3174010607 0.7632365338 0.2500000000 0.9709184758 3.2859514086 1.7993309227 43.3292856292 0.2357521291 0.2500000000 0.9709470224 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4418 0.0000 0.0002 14.2216 -0.0000 -0.0688 0.0000 0.8730 0.0000 -0.0000 7.1973 0.0000 0.0007 -0.0000 0.1408 -0.0201 -0.0000 44.6307 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.22161 a2= 7.19732 a3= 44.63074 a.u. a = 90.00000 b = 90.16939 g = 90.00000 deg. axis angle 19.59160 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4418 0.0000 0.0002 14.2216 -0.0000 -0.0688 0.0000 0.8730 0.0000 -0.0000 7.1973 0.0000 0.0007 -0.0000 0.1408 -0.0201 -0.0000 44.6307 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.283374464 5.397992768 12.047629871 0.000000000 2 8.398855704 5.397992768 10.632561304 0.000000000 3 3.803382132 1.799330923 9.308134911 0.000000000 4 10.457528127 1.799330923 9.132030514 0.000000000 5 0.062303308 1.799330923 6.854916907 0.000000000 6 6.978596342 1.799330923 6.181911595 0.000000000 7 -0.000334678 5.397992768 4.207704402 0.000000000 8 7.123024680 5.397992768 3.606733855 0.000000000 9 3.365152998 5.397992768 1.293165687 0.000000000 10 10.866825089 5.397992768 1.281281118 0.000000000 11 9.869402034 1.799330923 32.562936876 0.000000000 12 5.753920794 1.799330923 33.978005443 0.000000000 13 10.349394365 5.397992768 35.302431837 0.000000000 14 3.695248370 5.397992768 35.478536233 0.000000000 15 -0.131122861 5.397992768 37.775765156 0.000000000 16 7.174180155 5.397992768 38.428655152 0.000000000 17 -0.068484874 1.799330923 40.422977661 0.000000000 18 7.029751818 1.799330923 41.003832892 0.000000000 19 10.787623500 1.799330923 43.317401061 0.000000000 20 3.285951409 1.799330923 43.329285629 0.000000000 === Symmetrized internal coordinates === 1 0.302494953 0.750000000 0.270076864 2 0.591724671 0.750000000 0.238501039 3 0.268446902 0.250000000 0.208680091 4 0.736319069 0.250000000 0.204945149 5 0.005124151 0.250000000 0.153594336 6 0.491375506 0.250000000 0.138734061 7 0.000432689 0.750000000 0.094278485 8 0.501251878 0.750000000 0.081038795 9 0.236763466 0.750000000 0.029081524 10 0.764247871 0.750000000 0.029052978 11 0.697505047 0.250000000 0.729923136 12 0.408275329 0.250000000 0.761498961 13 0.731553098 0.750000000 0.791319909 14 0.263680931 0.750000000 0.795054851 15 -0.005124151 0.750000000 0.846405664 16 0.508624494 0.750000000 0.861265939 17 -0.000432689 0.250000000 0.905721515 18 0.498748122 0.250000000 0.918961205 19 0.763236534 0.250000000 0.970918476 20 0.235752129 0.250000000 0.970947022 === Lattice parameters === a ,b ,c = 14.22161028 7.19732369 44.63073512 Bohr alpha,beta,gamma = 90.00000000 90.16938906 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 3.5987 0.0000 1.0000 0.0000 0.5000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 3.5987 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 57 KNXP,KNYP,KNZP = 19 10 57 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 57 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 4957 39475 39475 !pwBS kgp_reduced = 39475 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 39475 !kgp = 39475 !kgp_reduced = 39475 !|| ista_kngp, iend_kngp = 1, 1974, mp_kngp = 1974, kngp = 39475 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 768 n_rGpv = 19 10 57 mmdim = 38 20 114 !pwBS: g_list size = 38 20 114 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 155107968 252056960 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 257441024 257441152 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1104 -0.3274 0.0702 -0.2500 -0.3750 0.5000 0.5000 2 -0.1104 -0.1091 0.0702 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 4960 4960 6155 !# JJT(=sum(iba)) = 9875 MEAN GRV = 3.99924680 !# pwbs kg_gamma = 0 ! iba( 1) = 4915, nbase( 4915, 1) = 6155 ! iba( 2) = 4960, nbase( 4960, 2) = 5577 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 1974, mp_kgpm = 1974, kgpm = 39475 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4915 <> !|| ik = 2 iba( 2) = 4960 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002090055543 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2090055543D-02 alf = 2.166667 aamin = 13.000000 ! kg = 39475 newldg = 13143 Ewald sum = 0.182048541581D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 16 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.83600 1 1 2 8 m_XC_cal_potential 0.08700 4 2 3 13 m_ES_WF_in_Rspace(1) 0.03200 42 3 4 15 m_ES_Vnonlocal_W 0.03100 8 4 5 11 betar_dot_Psi 0.02700 12 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 10 modified_gram_schmidt 0.01500 4 7 8 16 evolve_WFs_in_subspace 0.01500 2 8 9 26 m_Force_term_drv_of_flmt 0.01500 1 9 10 4 m_PP_local_part 0.01300 1 10 11 12 energy_eigen_values 0.01000 4 11 12 22 m_CD_softpart 0.00700 1 12 13 25 m_CD_mix_pulay 0.00100 1 13 14 1 m_IS_symm_check_of_pos 0.00100 1 14 15 28 m_Force_term_Elocal_and_Epc 0.00100 1 15 16 30 m_CD_wd_chgq 0.00100 1 16 <> ---- iteration(total, unitcell, ionic, elelctronic) = 11128 298 1 1 ---- TOTAL ENERGY FOR 11128 -TH ITER= -50.216524697898 edel = 0.283885D+02 : SOLVER = SUBMAT + PKOSUGI KI= 50.787950556774 HA= 198.795663224375 XC= -22.044428444146 LO= -477.430411362845 NL= 17.626159746499 EW= 182.048541581444 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 829, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines (11128) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06100 23.92 6 1 2 17 decide_correction_vector 0.05400 21.18 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.47 54 3 4 20 prepare_Hloc_phi 0.04000 15.69 6 4 5 15 m_ES_Vnonlocal_W 0.03400 13.33 8 5 6 8 m_XC_cal_potential 0.02400 9.41 2 6 7 11 betar_dot_Psi 0.02100 8.24 10 7 8 16 evolve_WFs_in_subspace 0.01600 6.27 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.31 6 9 10 22 m_CD_softpart 0.00800 3.14 1 10 Total cputime of ( 11128 )-th iteration 0.25500 / 2412.063 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11129 298 1 2 ---- TOTAL ENERGY FOR 11129 -TH ITER= -75.757442127988 edel = -0.255409D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.718551843934 HA= 281.558504572358 XC= -24.250609046288 LO= -568.484111455745 NL= 20.651680376308 EW= 182.048541581444 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 93, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11130 298 1 3 ---- TOTAL ENERGY FOR 11130 -TH ITER= -77.676193432868 edel = -0.191875D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.693597718094 HA= 276.107290950209 XC= -24.375354366200 LO= -562.768265695320 NL= 19.617996378906 EW= 182.048541581444 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11131 298 1 4 ---- TOTAL ENERGY FOR 11131 -TH ITER= -78.225154268537 edel = -0.548961D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.217075192230 HA= 271.052921966240 XC= -24.274665125734 LO= -557.169204035206 NL= 18.900176152488 EW= 182.048541581444 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11132 298 1 5 ---- TOTAL ENERGY FOR 11132 -TH ITER= -78.441260623754 edel = -0.216106D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.367408486633 HA= 267.959691535940 XC= -23.974032081489 LO= -552.504672905877 NL= 17.661802759595 EW= 182.048541581444 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11133 298 1 6 ---- TOTAL ENERGY FOR 11133 -TH ITER= -78.469844089054 edel = -0.285835D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.330726607987 HA= 267.278722375139 XC= -23.959486142362 LO= -551.753158657501 NL= 17.584810146238 EW= 182.048541581444 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11134 298 1 7 ---- TOTAL ENERGY FOR 11134 -TH ITER= -78.524047319094 edel = -0.542032D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.329887318706 HA= 265.289247720789 XC= -23.960282706503 LO= -549.736337942566 NL= 17.504896709036 EW= 182.048541581444 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11135 298 1 8 ---- TOTAL ENERGY FOR 11135 -TH ITER= -78.538483838870 edel = -0.144365D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.279355842865 HA= 264.657002478409 XC= -23.941610796612 LO= -549.036754036831 NL= 17.454981091854 EW= 182.048541581444 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 570, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11136 298 1 9 ---- TOTAL ENERGY FOR 11136 -TH ITER= -78.582385093304 edel = -0.439013D-01 : SOLVER = SUBMAT + RMM3 KI= 30.170824761787 HA= 261.753005421016 XC= -23.899908284468 LO= -546.066674301498 NL= 17.411825728415 EW= 182.048541581444 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1249, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines (11136) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 21.15 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02700 17.31 36 2 3 8 m_XC_cal_potential 0.02500 16.03 2 3 4 11 betar_dot_Psi 0.02400 15.38 10 4 5 16 evolve_WFs_in_subspace 0.01400 8.97 2 5 6 10 modified_gram_schmidt 0.01000 6.41 2 6 7 22 m_CD_softpart 0.00700 4.49 1 7 8 12 energy_eigen_values 0.00500 3.21 2 8 9 23 m_CD_hardpart 0.00100 0.64 1 9 Total cputime of ( 11136 )-th iteration 0.15600 / 2414.005 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11137 298 1 10 ---- TOTAL ENERGY FOR 11137 -TH ITER= -78.591540233301 edel = -0.915514D-02 : SOLVER = SUBMAT + RMM3 KI= 30.125692383203 HA= 260.585119976625 XC= -23.883568624364 LO= -544.862865758523 NL= 17.395540208312 EW= 182.048541581444 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 281, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11138 298 1 11 ---- TOTAL ENERGY FOR 11138 -TH ITER= -78.591927550778 edel = -0.387317D-03 : SOLVER = SUBMAT + RMM3 KI= 30.145121359602 HA= 260.958330461624 XC= -23.890911509129 LO= -545.263648812491 NL= 17.410639368173 EW= 182.048541581444 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2287, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11139 298 1 12 ---- TOTAL ENERGY FOR 11139 -TH ITER= -78.590334134268 edel = 0.159342D-02 : SOLVER = SUBMAT + RMM3 KI= 30.168612325661 HA= 260.633470619631 XC= -23.898731773727 LO= -544.971009355954 NL= 17.428782468677 EW= 182.048541581444 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3114, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11140 298 1 13 ---- TOTAL ENERGY FOR 11140 -TH ITER= -78.600489621754 edel = -0.101555D-01 : SOLVER = SUBMAT + RMM3 KI= 30.130717972342 HA= 259.431207919463 XC= -23.883613010246 LO= -543.739667365198 NL= 17.412323280440 EW= 182.048541581444 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3961, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11141 298 1 14 ---- TOTAL ENERGY FOR 11141 -TH ITER= -78.603246804449 edel = -0.275718D-02 : SOLVER = SUBMAT + RMM3 KI= 30.074777405869 HA= 257.758541688505 XC= -23.860875074620 LO= -542.008315621015 NL= 17.384083215367 EW= 182.048541581444 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3441, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11142 298 1 15 ---- TOTAL ENERGY FOR 11142 -TH ITER= -78.604400598021 edel = -0.115379D-02 : SOLVER = SUBMAT + RMM3 KI= 30.062017013314 HA= 257.805537625028 XC= -23.856815261252 LO= -542.033737144768 NL= 17.370055588212 EW= 182.048541581444 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1795, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11143 298 1 16 ---- TOTAL ENERGY FOR 11143 -TH ITER= -78.604756036937 edel = -0.355439D-03 : SOLVER = SUBMAT + RMM3 KI= 30.056628641760 HA= 257.981007073472 XC= -23.854839567073 LO= -542.206396969540 NL= 17.370303202998 EW= 182.048541581444 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 46, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11144 298 1 17 ---- TOTAL ENERGY FOR 11144 -TH ITER= -78.604946781098 edel = -0.190744D-03 : SOLVER = SUBMAT + RMM3 KI= 30.060186257971 HA= 258.118016087091 XC= -23.856688553837 LO= -542.348627172456 NL= 17.373625018689 EW= 182.048541581444 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11145 298 1 18 ---- TOTAL ENERGY FOR 11145 -TH ITER= -78.604976815958 edel = -0.300349D-04 : SOLVER = SUBMAT + RMM3 KI= 30.063719528781 HA= 258.305447321612 XC= -23.858192131659 LO= -542.541370973805 NL= 17.376877857668 EW= 182.048541581444 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11146 298 1 19 ---- TOTAL ENERGY FOR 11146 -TH ITER= -78.604979115280 edel = -0.229932D-05 : SOLVER = SUBMAT + RMM3 KI= 30.063385779925 HA= 258.317357955586 XC= -23.857943426904 LO= -542.553293892884 NL= 17.376972887553 EW= 182.048541581444 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11147 298 1 20 ---- TOTAL ENERGY FOR 11147 -TH ITER= -78.604990197611 edel = -0.110823D-04 : SOLVER = SUBMAT + RMM3 KI= 30.063400564561 HA= 258.284596553149 XC= -23.857886459364 LO= -542.520952392629 NL= 17.377309955227 EW= 182.048541581444 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11148 298 1 21 ---- TOTAL ENERGY FOR 11148 -TH ITER= -78.604997833111 edel = -0.763550D-05 : SOLVER = SUBMAT + RMM3 KI= 30.062478000970 HA= 258.251878329113 XC= -23.857517317359 LO= -542.487092406651 NL= 17.376713979371 EW= 182.048541581444 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11149 298 1 22 ---- TOTAL ENERGY FOR 11149 -TH ITER= -78.605001674822 edel = -0.384171D-05 : SOLVER = SUBMAT + RMM3 KI= 30.061535998199 HA= 258.214908310521 XC= -23.857135110274 LO= -542.449121963856 NL= 17.376269509144 EW= 182.048541581444 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11150 298 1 23 ---- TOTAL ENERGY FOR 11150 -TH ITER= -78.605001875016 edel = -0.200194D-06 : SOLVER = SUBMAT + RMM3 KI= 30.061129680237 HA= 258.201441057109 XC= -23.856980385792 LO= -542.435249021645 NL= 17.376115213631 EW= 182.048541581444 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11151 298 1 24 ---- TOTAL ENERGY FOR 11151 -TH ITER= -78.605001973938 edel = -0.989221D-07 : SOLVER = SUBMAT + RMM3 KI= 30.061119994781 HA= 258.201133531190 XC= -23.856981578972 LO= -542.434962048034 NL= 17.376146545652 EW= 182.048541581444 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11152 298 1 25 ---- TOTAL ENERGY FOR 11152 -TH ITER= -78.605002288692 edel = -0.314753D-06 : SOLVER = SUBMAT + RMM3 KI= 30.061221065954 HA= 258.205270050073 XC= -23.857021831328 LO= -542.439196525933 NL= 17.376183371098 EW= 182.048541581444 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11153 298 1 26 ---- TOTAL ENERGY FOR 11153 -TH ITER= -78.605002411944 edel = -0.123252D-06 : SOLVER = SUBMAT + RMM3 KI= 30.061468093161 HA= 258.215730047393 XC= -23.857120568346 LO= -542.449902751574 NL= 17.376281185977 EW= 182.048541581444 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11154 298 1 27 ---- TOTAL ENERGY FOR 11154 -TH ITER= -78.605002482742 edel = -0.707977D-07 : SOLVER = SUBMAT + RMM3 KI= 30.061403069694 HA= 258.213004608036 XC= -23.857094212401 LO= -542.447100182616 NL= 17.376242653102 EW= 182.048541581444 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11155 298 1 28 ---- TOTAL ENERGY FOR 11155 -TH ITER= -78.605002476150 edel = 0.659183D-08 : SOLVER = SUBMAT + RMM3 KI= 30.061323698225 HA= 258.210071865252 XC= -23.857061844593 LO= -542.444100351167 NL= 17.376222574690 EW= 182.048541581444 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11156 298 1 29 ---- TOTAL ENERGY FOR 11156 -TH ITER= -78.605002513797 edel = -0.376475D-07 : SOLVER = SUBMAT + RMM3 KI= 30.061358799080 HA= 258.212066267299 XC= -23.857075976613 LO= -542.446126035180 NL= 17.376232850172 EW= 182.048541581444 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11157 298 1 30 ---- TOTAL ENERGY FOR 11157 -TH ITER= -78.605002524253 edel = -0.104562D-07 : SOLVER = SUBMAT + RMM3 KI= 30.061365121689 HA= 258.212327513324 XC= -23.857078692911 LO= -542.446392368598 NL= 17.376234320798 EW= 182.048541581444 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11158 298 1 31 ---- TOTAL ENERGY FOR 11158 -TH ITER= -78.605002525631 edel = -0.137716D-08 : SOLVER = SUBMAT + RMM3 KI= 30.061363778057 HA= 258.212397577901 XC= -23.857077844801 LO= -542.446457883501 NL= 17.376230265268 EW= 182.048541581444 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1377D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 11158 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.283374 5.397993 12.047630 -0.000145 0.000000 0.000993 0.001003 !forc 2 11 9.869402 1.799331 32.562937 0.000145 0.000000 -0.000993 0.001003 !forc 3 2 8.398856 5.397993 10.632561 0.000007 0.000000 0.000912 0.000912 !forc 4 12 5.753921 1.799331 33.978005 -0.000007 0.000000 -0.000912 0.000912 !forc 5 3 3.803382 1.799331 9.308135 -0.000005 0.000000 0.000790 0.000790 !forc 6 13 10.349394 5.397993 35.302432 0.000005 0.000000 -0.000790 0.000790 !forc 7 4 10.457528 1.799331 9.132031 0.000025 0.000000 0.000783 0.000783 !forc 8 14 3.695248 5.397993 35.478536 -0.000025 0.000000 -0.000783 0.000783 !forc 9 6 6.978596 1.799331 6.181912 0.000019 0.000000 0.000495 0.000495 !forc 10 16 7.174180 5.397993 38.428655 -0.000019 0.000000 -0.000495 0.000495 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 39475 newldg = 13143 Ewald sum = 0.181847515675D+03 << CPU Time Consumption -- TOP 10 Subroutines (11158) >> no id subroutine name time(sec) r(%) count no(2) 1 8 m_XC_cal_potential 0.03600 17.91 3 1 2 15 m_ES_Vnonlocal_W 0.03400 16.92 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 14.43 42 3 4 11 betar_dot_Psi 0.02600 12.94 12 4 5 26 m_Force_term_drv_of_flmt 0.01500 7.46 1 5 6 10 modified_gram_schmidt 0.01400 6.97 4 6 7 16 evolve_WFs_in_subspace 0.01400 6.97 2 7 8 12 energy_eigen_values 0.01000 4.98 4 8 9 22 m_CD_softpart 0.00700 3.48 1 9 10 25 m_CD_mix_pulay 0.00100 0.50 1 10 Total cputime of ( 11158 )-th iteration 0.20100 / 2417.460 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11159 298 2 1 ---- TOTAL ENERGY FOR 11159 -TH ITER= -78.605028424556 edel = -0.258989D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.057681341637 HA= 258.012781197276 XC= -23.855560493118 LO= -542.042461576436 NL= 17.375015431478 EW= 181.847515674608 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines (11159) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06100 23.83 6 1 2 17 decide_correction_vector 0.05600 21.88 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 16.80 54 3 4 20 prepare_Hloc_phi 0.03800 14.84 6 4 5 15 m_ES_Vnonlocal_W 0.03400 13.28 8 5 6 11 betar_dot_Psi 0.02400 9.38 10 6 7 8 m_XC_cal_potential 0.02400 9.38 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.86 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.30 6 9 10 22 m_CD_softpart 0.00800 3.12 1 10 Total cputime of ( 11159 )-th iteration 0.25600 / 2417.716 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11160 298 2 2 ---- TOTAL ENERGY FOR 11160 -TH ITER= -78.605028494705 edel = -0.701495D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.057584580722 HA= 258.004387706357 XC= -23.855529013867 LO= -542.034143536565 NL= 17.375156094039 EW= 181.847515674608 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11161 298 2 3 ---- TOTAL ENERGY FOR 11161 -TH ITER= -78.605028585254 edel = -0.905487D-07 : SOLVER = SUBMAT + RMM3 KI= 30.057651357744 HA= 258.006552861886 XC= -23.855556779515 LO= -542.036400748058 NL= 17.375209048082 EW= 181.847515674608 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines (11161) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 21.43 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02700 17.53 36 2 3 8 m_XC_cal_potential 0.02400 15.58 2 3 4 11 betar_dot_Psi 0.02300 14.94 10 4 5 16 evolve_WFs_in_subspace 0.01400 9.09 2 5 6 10 modified_gram_schmidt 0.01100 7.14 2 6 7 22 m_CD_softpart 0.00700 4.55 1 7 8 12 energy_eigen_values 0.00500 3.25 2 8 9 23 m_CD_hardpart 0.00100 0.65 1 9 Total cputime of ( 11161 )-th iteration 0.15400 / 2418.126 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11162 298 2 4 ---- TOTAL ENERGY FOR 11162 -TH ITER= -78.605028662304 edel = -0.770501D-07 : SOLVER = SUBMAT + RMM3 KI= 30.057706336759 HA= 258.009112706914 XC= -23.855575861404 LO= -542.039022645866 NL= 17.375235126684 EW= 181.847515674608 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11163 298 2 5 ---- TOTAL ENERGY FOR 11163 -TH ITER= -78.605028703533 edel = -0.412295D-07 : SOLVER = SUBMAT + RMM3 KI= 30.057794550551 HA= 258.013890646937 XC= -23.855608500247 LO= -542.043917883214 NL= 17.375296807831 EW= 181.847515674608 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11164 298 2 6 ---- TOTAL ENERGY FOR 11164 -TH ITER= -78.605028712584 edel = -0.905098D-08 : SOLVER = SUBMAT + RMM3 KI= 30.057791430489 HA= 258.013783966281 XC= -23.855606310031 LO= -542.043810056746 NL= 17.375296582815 EW= 181.847515674608 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11165 298 2 7 ---- TOTAL ENERGY FOR 11165 -TH ITER= -78.605028712867 edel = -0.282839D-09 : SOLVER = SUBMAT + RMM3 KI= 30.057796096408 HA= 258.013908072382 XC= -23.855607464618 LO= -542.043944415546 NL= 17.375303323898 EW= 181.847515674608 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.2828D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.938107336359D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 11165 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.282867 5.397993 12.051105 -0.000106 0.000000 0.000932 0.000938 !forc 2 11 9.869910 1.799331 32.559462 0.000106 0.000000 -0.000932 0.000938 !forc 3 2 8.398879 5.397993 10.635753 -0.000030 0.000000 0.000883 0.000883 !forc 4 12 5.753898 1.799331 33.974813 0.000030 0.000000 -0.000883 0.000883 !forc 5 3 3.803364 1.799331 9.310902 0.000017 0.000000 0.000733 0.000733 !forc 6 13 10.349413 5.397993 35.299665 -0.000017 0.000000 -0.000733 0.000733 !forc 7 4 10.457616 1.799331 9.134771 0.000003 0.000000 0.000726 0.000726 !forc 8 14 3.695161 5.397993 35.475796 -0.000003 0.000000 -0.000726 0.000726 !forc 9 6 6.978664 1.799331 6.183644 0.000008 0.000000 0.000546 0.000546 !forc 10 16 7.174113 5.397993 38.426922 -0.000008 0.000000 -0.000546 0.000546 STRESS TENSOR KI 0.0043606303 0.0000000000 0.0000094371 0.0000000000 0.0043720689 -0.0000000000 0.0000094371 -0.0000000000 0.0044266733 STRESS TENSOR G1 -0.0004320732 -0.0000000000 -0.0000046456 -0.0000000000 -0.0004303780 -0.0000000000 -0.0000046456 -0.0000000000 -0.0004422265 STRESS TENSOR G2 0.0003062373 0.0000000000 0.0000030798 0.0000000000 0.0003061690 0.0000000000 0.0000030798 0.0000000000 0.0003123377 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014740141 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014740141 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014740141 STRESS TENSOR XC -0.0015998500 -0.0000000000 -0.0000015658 -0.0000000000 -0.0015982231 -0.0000000000 -0.0000015658 -0.0000000000 -0.0016039029 STRESS TENSOR LO -0.1141137263 -0.0000000000 0.0010399557 -0.0000000000 -0.1160808331 -0.0000000000 0.0010399557 -0.0000000000 0.1095796719 STRESS TENSOR HA 0.0549303801 0.0000000000 -0.0003327080 0.0000000000 0.0557524561 0.0000000000 -0.0003327080 0.0000000000 -0.0542032582 STRESS TENSOR NL 0.0053344329 0.0000000000 -0.0000542813 0.0000000000 0.0053377663 -0.0000000000 -0.0000542813 -0.0000000000 0.0053042654 STRESS TENSOR EW 0.0510930621 0.0000000000 -0.0006610371 0.0000000000 0.0522188523 0.0000000000 -0.0006610371 0.0000000000 -0.0635052835 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000049292 0.0000000000 -0.0000001993 0.0000000000 0.0000020874 0.0000000000 -0.0000001993 0.0000000000 -0.0000018341 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000049292 0.0000000000 -0.0000001993 0.0000000000 0.0000020874 0.0000000000 -0.0000001993 0.0000000000 -0.0000018341 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.28286683 5.39799277 12.05110486 0.3024596 0.7500000 0.2701547 !ion 2 8.39887894 5.39799277 10.63575330 0.5917267 0.7500000 0.2385726 !ion 3 3.80336392 1.79933092 9.31090154 0.2684459 0.2500000 0.2087421 !ion 4 10.45761558 1.79933092 9.13477113 0.7363255 0.2500000 0.2050066 !ion 5 0.06231583 1.79933092 6.85663994 0.0051252 0.2500000 0.1536329 !ion 6 6.97866364 1.79933092 6.18364446 0.4913804 0.2500000 0.1387729 !ion 7 -0.00027447 5.39799277 4.20896789 0.0004371 0.7500000 0.0943068 !ion 8 7.12304461 5.39799277 3.60796854 0.5012534 0.7500000 0.0810665 !ion 9 3.36506425 5.39799277 1.29335183 0.2367572 0.7500000 0.0290857 !ion 10 10.86683720 5.39799277 1.28154380 0.7642488 0.7500000 0.0290589 !ion 11 9.86990966 1.79933092 32.55946189 0.6975404 0.2500000 0.7298453 !ion 12 5.75389755 1.79933092 33.97481345 0.4082733 0.2500000 0.7614274 !ion 13 10.34941258 5.39799277 35.29966521 0.7315541 0.7500000 0.7912579 !ion 14 3.69516092 5.39799277 35.47579562 0.2636745 0.7500000 0.7949934 !ion 15 -0.13113538 5.39799277 37.77404213 -0.0051252 0.7500000 0.8463671 !ion 16 7.17411286 5.39799277 38.42692229 0.5086196 0.7500000 0.8612271 !ion 17 -0.06854508 1.79933092 40.42171417 -0.0004371 0.2500000 0.9056932 !ion 18 7.02973189 1.79933092 41.00259820 0.4987466 0.2500000 0.9189335 !ion 19 10.78771225 1.79933092 43.31721491 0.7632428 0.2500000 0.9709143 !ion 20 3.28593930 1.79933092 43.32902295 0.2357512 0.2500000 0.9709411 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.06155596 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.013392 0.023854 0.030889 0.078349 0.089720 0.106045 ik = 2 0.037135 0.049765 0.056452 0.106045 0.107408 0.137414 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.03200 8 2 3 13 m_ES_WF_in_Rspace(1) 0.03000 36 3 4 11 betar_dot_Psi 0.02200 10 4 5 16 evolve_WFs_in_subspace 0.01500 2 5 6 26 m_Force_term_drv_of_flmt 0.01400 1 6 7 10 modified_gram_schmidt 0.01100 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00500 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 28 m_Force_term_Elocal_and_Epc 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.302460 0.750000 0.270155 4.2829 5.3980 12.0511 1 1 1 !** 2 0.591727 0.750000 0.238573 8.3989 5.3980 10.6358 1 1 1 !** 3 0.268446 0.250000 0.208742 3.8034 1.7993 9.3109 1 1 1 !** 4 0.736326 0.250000 0.205007 10.4576 1.7993 9.1348 1 1 1 !** 5 0.005125 0.250000 0.153633 0.0623 1.7993 6.8566 1 1 1 !** 6 0.491380 0.250000 0.138773 6.9787 1.7993 6.1836 1 1 1 !** 7 0.000437 0.750000 0.094307 -0.0003 5.3980 4.2090 1 1 1 !** 8 0.501253 0.750000 0.081066 7.1230 5.3980 3.6080 1 1 1 !** 9 0.236757 0.750000 0.029086 3.3651 5.3980 1.2934 1 1 1 !** 10 0.764249 0.750000 0.029059 10.8668 5.3980 1.2815 1 1 1 !** 11 0.697540 0.250000 0.729845 9.8699 1.7993 32.5595 1 1 1 !** 12 0.408273 0.250000 0.761427 5.7539 1.7993 33.9748 1 1 1 !** 13 0.731554 0.750000 0.791258 10.3494 5.3980 35.2997 1 1 1 !** 14 0.263674 0.750000 0.794993 3.6952 5.3980 35.4758 1 1 1 !** 15 -0.005125 0.750000 0.846367 -0.1311 5.3980 37.7740 1 1 1 !** 16 0.508620 0.750000 0.861227 7.1741 5.3980 38.4269 1 1 1 !** 17 -0.000437 0.250000 0.905693 -0.0685 1.7993 40.4217 1 1 1 !** 18 0.498747 0.250000 0.918934 7.0297 1.7993 41.0026 1 1 1 !** 19 0.763243 0.250000 0.970914 10.7877 1.7993 43.3172 1 1 1 !** 20 0.235751 0.250000 0.970941 3.2859 1.7993 43.3290 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2215960500 -0.0000000000 -0.0201153160 b_vector -0.0000000000 7.1973236908 -0.0000000000 c_vector -0.0688195527 0.0000000000 44.6306820632 -- stress tensor obtained from iteration_unit_cell 298 -- 0.0000049292 0.0000000000 -0.0000001993 0.0000000000 0.0000020874 0.0000000000 -0.0000001993 0.0000000000 -0.0000018341 -- current cps and pos -- 4.2828668346 5.3979927681 12.0511048607 0.3024596357 0.7500000000 0.2701547091 8.3988789447 5.3979927681 10.6357533022 0.5917266509 0.7500000000 0.2385725599 3.8033639153 1.7993309227 9.3109015392 0.2684459212 0.2500000000 0.2087420802 10.4576155762 1.7993309227 9.1347711297 0.7363255150 0.2500000000 0.2050065589 0.0623158294 1.7993309227 6.8566399379 0.0051252180 0.2500000000 0.1536329430 6.9786636420 1.7993309227 6.1836444615 0.4913804263 0.2500000000 0.1387728900 -0.0002744730 5.3979927681 4.2089678901 0.0004370591 0.7500000000 0.0943067972 7.1230446056 5.3979927681 3.6079685446 0.5012534133 0.7500000000 0.0810664603 3.3650642479 5.3979927681 1.2933518336 0.2367572458 0.7500000000 0.0290856922 10.8668372019 5.3979927681 1.2815437963 0.7642487511 0.7500000000 0.0290588636 9.8699096627 1.7993309227 32.5594618865 0.6975403643 0.2500000000 0.7298452909 5.7538975525 1.7993309227 33.9748134450 0.4082733491 0.2500000000 0.7614274401 10.3494125820 5.3979927681 35.2996652081 0.7315540788 0.7500000000 0.7912579198 3.6951609211 5.3979927681 35.4757956175 0.2636744850 0.7500000000 0.7949934411 -0.1311353821 5.3979927681 37.7740421254 -0.0051252180 0.7500000000 0.8463670570 7.1741128552 5.3979927681 38.4269222858 0.5086195737 0.7500000000 0.8612271100 -0.0685450797 1.7993309227 40.4217141732 -0.0004370591 0.2500000000 0.9056932028 7.0297318917 1.7993309227 41.0025982026 0.4987465867 0.2500000000 0.9189335397 10.7877122494 1.7993309227 43.3172149136 0.7632427542 0.2500000000 0.9709143078 3.2859392953 1.7993309227 43.3290229509 0.2357512489 0.2500000000 0.9709411364 -- max. stress : 0.0000049292 -- -- force acting on the unit cell -- a_vector 0.0000701048 -0.0000000000 -0.0000027980 b_vector 0.0000000000 0.0000150238 0.0000000000 c_vector -0.0000092358 0.0000000000 -0.0000818427 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0010390803 -0.0000000000 -0.0000968034 b_vector 0.0000000000 0.0002460328 0.0000000000 c_vector -0.0003086161 -0.0000000000 -0.0069509512 max: 0.0069509512 -- new lattice -- a_vector 14.2205569697 -0.0000000000 -0.0202121194 b_vector -0.0000000000 7.1975697237 -0.0000000000 c_vector -0.0691281688 0.0000000000 44.6237311120 -- new cps and pos -- 4.2824691807 5.3981772928 12.0491977494 0.3024596357 0.7500000000 0.2701547091 8.3981904659 5.3981772928 10.6340377149 0.5917266509 0.7500000000 0.2385725599 3.8030205573 1.7993924309 9.3094245967 0.2684459212 0.2500000000 0.2087420802 10.4567872065 1.7993924309 9.1332748604 0.7363255150 0.2500000000 0.2050065589 0.0622630903 1.7993924309 6.8555715466 0.0051252180 0.2500000000 0.1536329430 6.9781102308 1.7993924309 6.1826322906 0.4913804263 0.2500000000 0.1387728900 -0.0003040318 5.3981772928 4.2083123258 0.0004370591 0.7500000000 0.0943067972 7.1224987446 5.3981772928 3.6073565326 0.5012534133 0.7500000000 0.0810664603 3.3648092618 5.3981772928 1.2931267415 0.2367572458 0.7500000000 0.0290856922 10.8660341181 5.3981772928 1.2812678277 0.7642487511 0.7500000000 0.0290588636 9.8689596202 1.7993924309 32.5543212432 0.6975403643 0.2500000000 0.7298452909 5.7532383350 1.7993924309 33.9694812778 0.4082733491 0.2500000000 0.7614274401 10.3484082436 5.3981772928 35.2940943960 0.7315540788 0.7500000000 0.7912579198 3.6946415944 5.3981772928 35.4702441323 0.2636744850 0.7500000000 0.7949934411 -0.1313912591 5.3981772928 37.7681595654 -0.0051252180 0.7500000000 0.8463670570 7.1733185701 5.3981772928 38.4208867021 0.5086195737 0.7500000000 0.8612271100 -0.0688241371 1.7993924309 40.4154187862 -0.0004370591 0.2500000000 0.9056932028 7.0289300563 1.7993924309 40.9961624601 0.4987465867 0.2500000000 0.9189335397 10.7866195391 1.7993924309 43.3103922512 0.7632427542 0.2500000000 0.9709143078 3.2853946828 1.7993924309 43.3222511649 0.2357512489 0.2500000000 0.9709411364 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4418 0.0000 0.0002 14.2206 -0.0000 -0.0691 0.0000 0.8730 0.0000 -0.0000 7.1976 0.0000 0.0007 -0.0000 0.1408 -0.0202 -0.0000 44.6237 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.22057 a2= 7.19757 a3= 44.62378 a.u. a = 90.00000 b = 90.17020 g = 90.00000 deg. axis angle 19.59322 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4418 0.0000 0.0002 14.2206 -0.0000 -0.0691 0.0000 0.8730 0.0000 -0.0000 7.1976 0.0000 0.0007 -0.0000 0.1408 -0.0202 -0.0000 44.6237 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.282469181 5.398177293 12.049197749 0.000000000 2 8.398190466 5.398177293 10.634037715 0.000000000 3 3.803020557 1.799392431 9.309424597 0.000000000 4 10.456787207 1.799392431 9.133274860 0.000000000 5 0.062263090 1.799392431 6.855571547 0.000000000 6 6.978110231 1.799392431 6.182632291 0.000000000 7 -0.000304032 5.398177293 4.208312326 0.000000000 8 7.122498745 5.398177293 3.607356533 0.000000000 9 3.364809262 5.398177293 1.293126741 0.000000000 10 10.866034118 5.398177293 1.281267828 0.000000000 11 9.868959620 1.799392431 32.554321243 0.000000000 12 5.753238335 1.799392431 33.969481278 0.000000000 13 10.348408244 5.398177293 35.294094396 0.000000000 14 3.694641594 5.398177293 35.470244132 0.000000000 15 -0.131391259 5.398177293 37.768159565 0.000000000 16 7.173318570 5.398177293 38.420886702 0.000000000 17 -0.068824137 1.799392431 40.415418786 0.000000000 18 7.028930056 1.799392431 40.996162460 0.000000000 19 10.786619539 1.799392431 43.310392251 0.000000000 20 3.285394683 1.799392431 43.322251165 0.000000000 === Symmetrized internal coordinates === 1 0.302459636 0.750000000 0.270154709 2 0.591726651 0.750000000 0.238572560 3 0.268445921 0.250000000 0.208742080 4 0.736325515 0.250000000 0.205006559 5 0.005125218 0.250000000 0.153632943 6 0.491380426 0.250000000 0.138772890 7 0.000437059 0.750000000 0.094306797 8 0.501253413 0.750000000 0.081066460 9 0.236757246 0.750000000 0.029085692 10 0.764248751 0.750000000 0.029058864 11 0.697540364 0.250000000 0.729845291 12 0.408273349 0.250000000 0.761427440 13 0.731554079 0.750000000 0.791257920 14 0.263674485 0.750000000 0.794993441 15 -0.005125218 0.750000000 0.846367057 16 0.508619574 0.750000000 0.861227110 17 -0.000437059 0.250000000 0.905693203 18 0.498746587 0.250000000 0.918933540 19 0.763242754 0.250000000 0.970914308 20 0.235751249 0.250000000 0.970941136 === Lattice parameters === a ,b ,c = 14.22057133 7.19756972 44.62378466 Bohr alpha,beta,gamma = 90.00000000 90.17019502 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 3.5988 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 3.5988 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 -0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 57 KNXP,KNYP,KNZP = 19 10 57 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 57 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 4955 39469 39469 !pwBS kgp_reduced = 39469 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 39469 !kgp = 39469 !kgp_reduced = 39469 !|| ista_kngp, iend_kngp = 1, 1974, mp_kngp = 1974, kngp = 39469 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 768 n_rGpv = 19 10 57 mmdim = 38 20 114 !pwBS: g_list size = 38 20 114 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 257471168 247301312 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 202321280 258811648 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1104 -0.3274 0.0702 -0.2500 -0.3750 0.5000 0.5000 2 -0.1104 -0.1091 0.0702 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 4960 4960 6155 !# JJT(=sum(iba)) = 9874 MEAN GRV = 3.99932637 !# pwbs kg_gamma = 0 ! iba( 1) = 4914, nbase( 4914, 1) = 6155 ! iba( 2) = 4960, nbase( 4960, 2) = 5577 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 1974, mp_kgpm = 1974, kgpm = 39469 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4914 <> !|| ik = 2 iba( 2) = 4960 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002090462432 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2090462432D-02 alf = 2.166667 aamin = 13.000000 ! kg = 39469 newldg = 13139 Ewald sum = 0.181811187501D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.83300 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 13 m_ES_WF_in_Rspace(1) 0.03500 42 3 4 15 m_ES_Vnonlocal_W 0.03200 8 4 5 11 betar_dot_Psi 0.02700 12 5 6 2 m_PP_vanderbilt_type 0.01900 2 6 7 16 evolve_WFs_in_subspace 0.01500 2 7 8 26 m_Force_term_drv_of_flmt 0.01400 1 8 9 10 modified_gram_schmidt 0.01300 4 9 10 4 m_PP_local_part 0.01300 1 10 11 12 energy_eigen_values 0.01000 4 11 12 22 m_CD_softpart 0.00700 1 12 13 25 m_CD_mix_pulay 0.00100 1 13 14 28 m_Force_term_Elocal_and_Epc 0.00100 1 14 15 30 m_CD_wd_chgq 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 11166 299 1 1 ---- TOTAL ENERGY FOR 11166 -TH ITER= -50.170862182757 edel = 0.284342D+02 : SOLVER = SUBMAT + PKOSUGI KI= 50.775310586534 HA= 198.247048813752 XC= -22.042241855051 LO= -476.564030054256 NL= 17.601862825134 EW= 181.811187501130 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 920, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines (11166) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06400 24.71 6 1 2 17 decide_correction_vector 0.05700 22.01 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.22 54 3 4 20 prepare_Hloc_phi 0.03700 14.29 6 4 5 15 m_ES_Vnonlocal_W 0.03400 13.13 8 5 6 8 m_XC_cal_potential 0.02400 9.27 2 6 7 11 betar_dot_Psi 0.02200 8.49 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.79 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.25 6 9 10 22 m_CD_softpart 0.00800 3.09 1 10 Total cputime of ( 11166 )-th iteration 0.25900 / 2420.046 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11167 299 1 2 ---- TOTAL ENERGY FOR 11167 -TH ITER= -75.766923041543 edel = -0.255961D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.697691874351 HA= 281.640677541393 XC= -24.254688183926 LO= -568.319705887986 NL= 20.657914113496 EW= 181.811187501130 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 74, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11168 299 1 3 ---- TOTAL ENERGY FOR 11168 -TH ITER= -77.657306575971 edel = -0.189038D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.691340542940 HA= 276.233498790339 XC= -24.375058491799 LO= -562.633116454168 NL= 19.614841535586 EW= 181.811187501130 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines (11168) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06400 24.24 6 1 2 17 decide_correction_vector 0.05600 21.21 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04000 15.15 54 3 4 20 prepare_Hloc_phi 0.03900 14.77 6 4 5 15 m_ES_Vnonlocal_W 0.03500 13.26 8 5 6 11 betar_dot_Psi 0.02400 9.09 10 6 7 8 m_XC_cal_potential 0.02400 9.09 2 7 8 16 evolve_WFs_in_subspace 0.01600 6.06 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.55 6 9 10 22 m_CD_softpart 0.00700 2.65 1 10 Total cputime of ( 11168 )-th iteration 0.26400 / 2420.566 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11169 299 1 4 ---- TOTAL ENERGY FOR 11169 -TH ITER= -78.223791208747 edel = -0.566485D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.215213788674 HA= 270.816076831841 XC= -24.273489218270 LO= -556.692647370669 NL= 18.899867258547 EW= 181.811187501130 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines (11169) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06400 25.00 6 1 2 17 decide_correction_vector 0.05300 20.70 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04100 16.02 54 3 4 20 prepare_Hloc_phi 0.04000 15.62 6 4 5 15 m_ES_Vnonlocal_W 0.03400 13.28 8 5 6 8 m_XC_cal_potential 0.02400 9.38 2 6 7 11 betar_dot_Psi 0.02000 7.81 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.86 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.30 6 9 10 22 m_CD_softpart 0.00700 2.73 1 10 Total cputime of ( 11169 )-th iteration 0.25600 / 2420.823 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11170 299 1 5 ---- TOTAL ENERGY FOR 11170 -TH ITER= -78.443091444304 edel = -0.219300D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.376048328183 HA= 267.660547514477 XC= -23.976752929211 LO= -551.988627439449 NL= 17.674505580567 EW= 181.811187501130 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11171 299 1 6 ---- TOTAL ENERGY FOR 11171 -TH ITER= -78.472638813050 edel = -0.295474D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.330111950240 HA= 266.947672284879 XC= -23.959150651279 LO= -551.188291426016 NL= 17.585831527996 EW= 181.811187501130 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11172 299 1 7 ---- TOTAL ENERGY FOR 11172 -TH ITER= -78.523600126372 edel = -0.509613D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.324638837211 HA= 265.073902130521 XC= -23.958383411693 LO= -549.275107984663 NL= 17.500162801123 EW= 181.811187501130 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11173 299 1 8 ---- TOTAL ENERGY FOR 11173 -TH ITER= -78.537211097658 edel = -0.136110D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.278958616869 HA= 264.481670297575 XC= -23.941430496175 LO= -548.622995935004 NL= 17.455398917947 EW= 181.811187501130 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 648, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11174 299 1 9 ---- TOTAL ENERGY FOR 11174 -TH ITER= -78.582609993332 edel = -0.453989D-01 : SOLVER = SUBMAT + RMM3 KI= 30.168025420637 HA= 261.480284781395 XC= -23.898844514743 LO= -545.554743988128 NL= 17.411480806378 EW= 181.811187501130 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1436, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines (11174) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03200 20.65 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02600 16.77 36 2 3 8 m_XC_cal_potential 0.02400 15.48 2 3 4 11 betar_dot_Psi 0.02400 15.48 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.68 2 5 6 10 modified_gram_schmidt 0.01100 7.10 2 6 7 22 m_CD_softpart 0.00700 4.52 1 7 8 12 energy_eigen_values 0.00400 2.58 2 8 9 23 m_CD_hardpart 0.00100 0.65 1 9 Total cputime of ( 11174 )-th iteration 0.15500 / 2422.004 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11175 299 1 10 ---- TOTAL ENERGY FOR 11175 -TH ITER= -78.591719646360 edel = -0.910965D-02 : SOLVER = SUBMAT + RMM3 KI= 30.123570370366 HA= 260.295887550428 XC= -23.882734118353 LO= -544.335538209707 NL= 17.395907259777 EW= 181.811187501130 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 312, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11176 299 1 11 ---- TOTAL ENERGY FOR 11176 -TH ITER= -78.591836320904 edel = -0.116675D-03 : SOLVER = SUBMAT + RMM3 KI= 30.144213557015 HA= 260.713554804376 XC= -23.890531271992 LO= -544.781787813980 NL= 17.411526902547 EW= 181.811187501130 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2190, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11177 299 1 12 ---- TOTAL ENERGY FOR 11177 -TH ITER= -78.588927935944 edel = 0.290838D-02 : SOLVER = SUBMAT + RMM3 KI= 30.170842266177 HA= 260.568096139130 XC= -23.899470476166 LO= -544.668432685519 NL= 17.428849319304 EW= 181.811187501130 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2877, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11178 299 1 13 ---- TOTAL ENERGY FOR 11178 -TH ITER= -78.599364541082 edel = -0.104366D-01 : SOLVER = SUBMAT + RMM3 KI= 30.134595045389 HA= 259.404300618443 XC= -23.885088513154 LO= -543.477561860245 NL= 17.413202667356 EW= 181.811187501130 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3878, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11179 299 1 14 ---- TOTAL ENERGY FOR 11179 -TH ITER= -78.603350491260 edel = -0.398595D-02 : SOLVER = SUBMAT + RMM3 KI= 30.077548163465 HA= 257.581359044419 XC= -23.861959965107 LO= -541.597441536644 NL= 17.385956301478 EW= 181.811187501130 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3561, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11180 299 1 15 ---- TOTAL ENERGY FOR 11180 -TH ITER= -78.604226452730 edel = -0.875961D-03 : SOLVER = SUBMAT + RMM3 KI= 30.059926038198 HA= 257.491018662195 XC= -23.855940895759 LO= -541.479769130994 NL= 17.369351372501 EW= 181.811187501130 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1800, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11181 299 1 16 ---- TOTAL ENERGY FOR 11181 -TH ITER= -78.604629021170 edel = -0.402568D-03 : SOLVER = SUBMAT + RMM3 KI= 30.053653492993 HA= 257.672097361288 XC= -23.853589700400 LO= -541.657323405745 NL= 17.369345729564 EW= 181.811187501130 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 693, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11182 299 1 17 ---- TOTAL ENERGY FOR 11182 -TH ITER= -78.604865894197 edel = -0.236873D-03 : SOLVER = SUBMAT + RMM3 KI= 30.055749071534 HA= 257.773029704965 XC= -23.854865431673 LO= -541.761476832919 NL= 17.371510092767 EW= 181.811187501130 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11183 299 1 18 ---- TOTAL ENERGY FOR 11183 -TH ITER= -78.604990073717 edel = -0.124180D-03 : SOLVER = SUBMAT + RMM3 KI= 30.062799832191 HA= 258.072755965964 XC= -23.857828898813 LO= -542.070622674317 NL= 17.376718200128 EW= 181.811187501130 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11184 299 1 19 ---- TOTAL ENERGY FOR 11184 -TH ITER= -78.604995868732 edel = -0.579501D-05 : SOLVER = SUBMAT + RMM3 KI= 30.062135269088 HA= 258.085508875253 XC= -23.857434811525 LO= -542.082874181099 NL= 17.376481478420 EW= 181.811187501130 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11185 299 1 20 ---- TOTAL ENERGY FOR 11185 -TH ITER= -78.605000522585 edel = -0.465385D-05 : SOLVER = SUBMAT + RMM3 KI= 30.062842023030 HA= 258.074083495358 XC= -23.857646760972 LO= -542.072753949084 NL= 17.377287167953 EW= 181.811187501130 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11186 299 1 21 ---- TOTAL ENERGY FOR 11186 -TH ITER= -78.605011604501 edel = -0.110819D-04 : SOLVER = SUBMAT + RMM3 KI= 30.061720930619 HA= 258.038175221695 XC= -23.857190030460 LO= -542.035424870890 NL= 17.376519643406 EW= 181.811187501130 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11187 299 1 22 ---- TOTAL ENERGY FOR 11187 -TH ITER= -78.605019427007 edel = -0.782251D-05 : SOLVER = SUBMAT + RMM3 KI= 30.060550536793 HA= 257.992674669689 XC= -23.856718012444 LO= -541.988692357861 NL= 17.375978235686 EW= 181.811187501130 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11188 299 1 23 ---- TOTAL ENERGY FOR 11188 -TH ITER= -78.605020079169 edel = -0.652161D-06 : SOLVER = SUBMAT + RMM3 KI= 30.059868528825 HA= 257.970522280383 XC= -23.856450184023 LO= -541.965845729955 NL= 17.375697524472 EW= 181.811187501130 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11189 299 1 24 ---- TOTAL ENERGY FOR 11189 -TH ITER= -78.605020026152 edel = 0.530163D-07 : SOLVER = SUBMAT + RMM3 KI= 30.059882774629 HA= 257.968585119966 XC= -23.856466195656 LO= -541.963980722804 NL= 17.375771496584 EW= 181.811187501130 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11190 299 1 25 ---- TOTAL ENERGY FOR 11190 -TH ITER= -78.605020244699 edel = -0.218547D-06 : SOLVER = SUBMAT + RMM3 KI= 30.059856807049 HA= 257.968937490208 XC= -23.856455664975 LO= -541.964277290105 NL= 17.375730911994 EW= 181.811187501130 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11191 299 1 26 ---- TOTAL ENERGY FOR 11191 -TH ITER= -78.605020598329 edel = -0.353630D-06 : SOLVER = SUBMAT + RMM3 KI= 30.060161742102 HA= 257.981882207572 XC= -23.856577248285 LO= -541.977521386837 NL= 17.375846585990 EW= 181.811187501130 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11192 299 1 27 ---- TOTAL ENERGY FOR 11192 -TH ITER= -78.605020648858 edel = -0.505296D-07 : SOLVER = SUBMAT + RMM3 KI= 30.060139301400 HA= 257.980779427389 XC= -23.856567720808 LO= -541.976380774207 NL= 17.375821616237 EW= 181.811187501130 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11193 299 1 28 ---- TOTAL ENERGY FOR 11193 -TH ITER= -78.605020658328 edel = -0.946908D-08 : SOLVER = SUBMAT + RMM3 KI= 30.060067636223 HA= 257.977468679277 XC= -23.856537654171 LO= -541.973013797286 NL= 17.375806976500 EW= 181.811187501130 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11194 299 1 29 ---- TOTAL ENERGY FOR 11194 -TH ITER= -78.605020693369 edel = -0.350418D-07 : SOLVER = SUBMAT + RMM3 KI= 30.060114224566 HA= 257.979824235911 XC= -23.856555678715 LO= -541.975422843158 NL= 17.375831866897 EW= 181.811187501130 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11195 299 1 30 ---- TOTAL ENERGY FOR 11195 -TH ITER= -78.605020699969 edel = -0.660002D-08 : SOLVER = SUBMAT + RMM3 KI= 30.060098934245 HA= 257.979447967261 XC= -23.856550029698 LO= -541.975019978207 NL= 17.375814905300 EW= 181.811187501130 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11196 299 1 31 ---- TOTAL ENERGY FOR 11196 -TH ITER= -78.605020702275 edel = -0.230527D-08 : SOLVER = SUBMAT + RMM3 KI= 30.060101383342 HA= 257.979680970334 XC= -23.856551048561 LO= -541.975250686259 NL= 17.375811177739 EW= 181.811187501130 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines (11196) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 20.37 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02800 17.28 36 2 3 8 m_XC_cal_potential 0.02400 14.81 2 3 4 11 betar_dot_Psi 0.02100 12.96 10 4 5 10 modified_gram_schmidt 0.01700 10.49 2 5 6 16 evolve_WFs_in_subspace 0.01400 8.64 2 6 7 22 m_CD_softpart 0.00800 4.94 1 7 8 12 energy_eigen_values 0.00600 3.70 2 8 9 25 m_CD_mix_pulay 0.00100 0.62 1 9 Total cputime of ( 11196 )-th iteration 0.16200 / 2425.451 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11197 299 1 32 ---- TOTAL ENERGY FOR 11197 -TH ITER= -78.605020703205 edel = -0.930854D-09 : SOLVER = SUBMAT + RMM3 KI= 30.060102978139 HA= 257.979833125821 XC= -23.856551265062 LO= -541.975402800512 NL= 17.375809757279 EW= 181.811187501130 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.9309D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.974626558412D-03 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 11197 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.282469 5.398177 12.049198 -0.000123 0.000000 0.000967 0.000975 !forc 2 11 9.868960 1.799392 32.554321 0.000123 0.000000 -0.000967 0.000975 !forc 3 2 8.398190 5.398177 10.634038 -0.000009 0.000000 0.000899 0.000899 !forc 4 12 5.753238 1.799392 33.969481 0.000009 0.000000 -0.000899 0.000899 !forc 5 3 3.803021 1.799392 9.309425 0.000003 0.000000 0.000764 0.000764 !forc 6 13 10.348408 5.398177 35.294094 -0.000003 0.000000 -0.000764 0.000764 !forc 7 4 10.456787 1.799392 9.133275 0.000009 0.000000 0.000759 0.000759 !forc 8 14 3.694642 5.398177 35.470244 -0.000009 0.000000 -0.000759 0.000759 !forc 9 6 6.978110 1.799392 6.182632 0.000015 0.000000 0.000519 0.000519 !forc 10 16 7.173319 5.398177 38.420887 -0.000015 0.000000 -0.000519 0.000519 STRESS TENSOR KI 0.0043618418 0.0000000000 0.0000094538 0.0000000000 0.0043730454 -0.0000000000 0.0000094538 -0.0000000000 0.0044280573 STRESS TENSOR G1 -0.0004321400 -0.0000000000 -0.0000046447 -0.0000000000 -0.0004304463 -0.0000000000 -0.0000046447 -0.0000000000 -0.0004423131 STRESS TENSOR G2 0.0003062869 0.0000000000 0.0000030792 0.0000000000 0.0003062204 0.0000000000 0.0000030792 0.0000000000 0.0003124011 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014743706 -0.0000000000 0.0000000000 -0.0000000000 -0.0014743706 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014743706 STRESS TENSOR XC -0.0016002237 -0.0000000000 -0.0000015655 -0.0000000000 -0.0015985965 -0.0000000000 -0.0000015655 -0.0000000000 -0.0016042827 STRESS TENSOR LO -0.1141227531 -0.0000000000 0.0010414678 -0.0000000000 -0.1160885708 -0.0000000000 0.0010414678 -0.0000000000 0.1095878110 STRESS TENSOR HA 0.0549339820 0.0000000000 -0.0003334439 0.0000000000 0.0557558277 0.0000000000 -0.0003334439 0.0000000000 -0.0542067185 STRESS TENSOR NL 0.0053358190 0.0000000000 -0.0000543124 0.0000000000 0.0053389755 -0.0000000000 -0.0000543124 -0.0000000000 0.0053055085 STRESS TENSOR EW 0.0510967002 0.0000000000 -0.0006618026 0.0000000000 0.0522214559 0.0000000000 -0.0006618026 0.0000000000 -0.0635117295 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000053662 0.0000000000 -0.0000002029 0.0000000000 0.0000021372 0.0000000000 -0.0000002029 0.0000000000 -0.0000013539 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000053662 0.0000000000 -0.0000002029 0.0000000000 0.0000021372 0.0000000000 -0.0000002029 0.0000000000 -0.0000013539 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.28246918 5.39817729 12.04919775 0.3024596 0.7500000 0.2701547 !ion 2 8.39819047 5.39817729 10.63403771 0.5917267 0.7500000 0.2385726 !ion 3 3.80302056 1.79939243 9.30942460 0.2684459 0.2500000 0.2087421 !ion 4 10.45678721 1.79939243 9.13327486 0.7363255 0.2500000 0.2050066 !ion 5 0.06226309 1.79939243 6.85557155 0.0051252 0.2500000 0.1536329 !ion 6 6.97811023 1.79939243 6.18263229 0.4913804 0.2500000 0.1387729 !ion 7 -0.00030403 5.39817729 4.20831233 0.0004371 0.7500000 0.0943068 !ion 8 7.12249874 5.39817729 3.60735653 0.5012534 0.7500000 0.0810665 !ion 9 3.36480926 5.39817729 1.29312674 0.2367572 0.7500000 0.0290857 !ion 10 10.86603412 5.39817729 1.28126783 0.7642488 0.7500000 0.0290589 !ion 11 9.86895962 1.79939243 32.55432124 0.6975404 0.2500000 0.7298453 !ion 12 5.75323833 1.79939243 33.96948128 0.4082733 0.2500000 0.7614274 !ion 13 10.34840824 5.39817729 35.29409440 0.7315541 0.7500000 0.7912579 !ion 14 3.69464159 5.39817729 35.47024413 0.2636745 0.7500000 0.7949934 !ion 15 -0.13139126 5.39817729 37.76815957 -0.0051252 0.7500000 0.8463671 !ion 16 7.17331857 5.39817729 38.42088670 0.5086196 0.7500000 0.8612271 !ion 17 -0.06882414 1.79939243 40.41541879 -0.0004371 0.2500000 0.9056932 !ion 18 7.02893006 1.79939243 40.99616246 0.4987466 0.2500000 0.9189335 !ion 19 10.78661954 1.79939243 43.31039225 0.7632428 0.2500000 0.9709143 !ion 20 3.28539468 1.79939243 43.32225116 0.2357512 0.2500000 0.9709411 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.06185097 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.013428 0.023899 0.030941 0.078397 0.089776 0.106096 ik = 2 0.037182 0.049817 0.056503 0.106088 0.107442 0.137479 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.03200 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 36 3 4 11 betar_dot_Psi 0.02200 10 4 5 16 evolve_WFs_in_subspace 0.01500 2 5 6 26 m_Force_term_drv_of_flmt 0.01400 1 6 7 10 modified_gram_schmidt 0.01100 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00600 2 9 10 25 m_CD_mix_pulay 0.00200 1 10 11 28 m_Force_term_Elocal_and_Epc 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.302460 0.750000 0.270155 4.2825 5.3982 12.0492 1 1 1 !** 2 0.591727 0.750000 0.238573 8.3982 5.3982 10.6340 1 1 1 !** 3 0.268446 0.250000 0.208742 3.8030 1.7994 9.3094 1 1 1 !** 4 0.736326 0.250000 0.205007 10.4568 1.7994 9.1333 1 1 1 !** 5 0.005125 0.250000 0.153633 0.0623 1.7994 6.8556 1 1 1 !** 6 0.491380 0.250000 0.138773 6.9781 1.7994 6.1826 1 1 1 !** 7 0.000437 0.750000 0.094307 -0.0003 5.3982 4.2083 1 1 1 !** 8 0.501253 0.750000 0.081066 7.1225 5.3982 3.6074 1 1 1 !** 9 0.236757 0.750000 0.029086 3.3648 5.3982 1.2931 1 1 1 !** 10 0.764249 0.750000 0.029059 10.8660 5.3982 1.2813 1 1 1 !** 11 0.697540 0.250000 0.729845 9.8690 1.7994 32.5543 1 1 1 !** 12 0.408273 0.250000 0.761427 5.7532 1.7994 33.9695 1 1 1 !** 13 0.731554 0.750000 0.791258 10.3484 5.3982 35.2941 1 1 1 !** 14 0.263674 0.750000 0.794993 3.6946 5.3982 35.4702 1 1 1 !** 15 -0.005125 0.750000 0.846367 -0.1314 5.3982 37.7682 1 1 1 !** 16 0.508620 0.750000 0.861227 7.1733 5.3982 38.4209 1 1 1 !** 17 -0.000437 0.250000 0.905693 -0.0688 1.7994 40.4154 1 1 1 !** 18 0.498747 0.250000 0.918934 7.0289 1.7994 40.9962 1 1 1 !** 19 0.763243 0.250000 0.970914 10.7866 1.7994 43.3104 1 1 1 !** 20 0.235751 0.250000 0.970941 3.2854 1.7994 43.3223 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2205569697 -0.0000000000 -0.0202121194 b_vector -0.0000000000 7.1975697237 -0.0000000000 c_vector -0.0691281688 0.0000000000 44.6237311120 -- stress tensor obtained from iteration_unit_cell 299 -- 0.0000053662 0.0000000000 -0.0000002029 0.0000000000 0.0000021372 0.0000000000 -0.0000002029 0.0000000000 -0.0000013539 -- current cps and pos -- 4.2824691807 5.3981772928 12.0491977494 0.3024596357 0.7500000000 0.2701547091 8.3981904659 5.3981772928 10.6340377149 0.5917266509 0.7500000000 0.2385725599 3.8030205573 1.7993924309 9.3094245967 0.2684459212 0.2500000000 0.2087420802 10.4567872065 1.7993924309 9.1332748604 0.7363255150 0.2500000000 0.2050065589 0.0622630903 1.7993924309 6.8555715466 0.0051252180 0.2500000000 0.1536329430 6.9781102308 1.7993924309 6.1826322906 0.4913804263 0.2500000000 0.1387728900 -0.0003040318 5.3981772928 4.2083123258 0.0004370591 0.7500000000 0.0943067972 7.1224987446 5.3981772928 3.6073565326 0.5012534133 0.7500000000 0.0810664603 3.3648092618 5.3981772928 1.2931267415 0.2367572458 0.7500000000 0.0290856922 10.8660341181 5.3981772928 1.2812678277 0.7642487511 0.7500000000 0.0290588636 9.8689596202 1.7993924309 32.5543212432 0.6975403643 0.2500000000 0.7298452909 5.7532383350 1.7993924309 33.9694812778 0.4082733491 0.2500000000 0.7614274401 10.3484082436 5.3981772928 35.2940943960 0.7315540788 0.7500000000 0.7912579198 3.6946415944 5.3981772928 35.4702441323 0.2636744850 0.7500000000 0.7949934411 -0.1313912591 5.3981772928 37.7681595654 -0.0051252180 0.7500000000 0.8463670570 7.1733185701 5.3981772928 38.4208867021 0.5086195737 0.7500000000 0.8612271100 -0.0688241371 1.7993924309 40.4154187862 -0.0004370591 0.2500000000 0.9056932028 7.0289300563 1.7993924309 40.9961624601 0.4987465867 0.2500000000 0.9189335397 10.7866195391 1.7993924309 43.3103922512 0.7632427542 0.2500000000 0.9709143078 3.2853946828 1.7993924309 43.3222511649 0.2357512489 0.2500000000 0.9709411364 -- max. stress : 0.0000053662 -- -- force acting on the unit cell -- a_vector 0.0000763151 -0.0000000000 -0.0000028580 b_vector 0.0000000000 0.0000153823 0.0000000000 c_vector -0.0000094250 0.0000000000 -0.0000604039 !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0006348170 -0.0000000000 -0.0000705578 b_vector 0.0000000000 0.0001886001 0.0000000000 c_vector -0.0002252906 -0.0000000000 -0.0048916213 max: 0.0048916213 -- new lattice -- a_vector 14.2199221527 -0.0000000000 -0.0202826771 b_vector -0.0000000000 7.1977583238 -0.0000000000 c_vector -0.0693534594 0.0000000000 44.6188394908 -- new cps and pos -- 4.2822163109 5.3983187429 12.0478549140 0.3024596357 0.7500000000 0.2701547091 8.3977610796 5.3983187429 10.6328289573 0.5917266509 0.7500000000 0.2385725599 3.8028031156 1.7994395810 9.3083845685 0.2684459212 0.2500000000 0.2087420802 10.4562735885 1.7994395810 9.1322200924 0.7363255150 0.2500000000 0.2050065589 0.0622252246 1.7994395810 6.8548196708 0.0051252180 0.2500000000 0.1536329430 6.9777670299 1.7994395810 6.1819187955 0.4913804263 0.2500000000 0.1387728900 -0.0003255556 5.3983187429 4.2078509818 0.0004370591 0.7500000000 0.0943067972 7.1221622769 5.3983187429 3.6069246188 0.5012534133 0.7500000000 0.0810664603 3.3646524115 5.3983187429 1.2929677602 0.2367572458 0.7500000000 0.0290856922 10.8655424133 5.3983187429 1.2810717591 0.7642487511 0.7500000000 0.0290588636 9.8683523825 1.7994395810 32.5507018996 0.6975403643 0.2500000000 0.7298452909 5.7528076137 1.7994395810 33.9657278563 0.4082733491 0.2500000000 0.7614274401 10.3477655777 5.3983187429 35.2901722451 0.7315540788 0.7500000000 0.7912579198 3.6942951048 5.3983187429 35.4663367212 0.2636744850 0.7500000000 0.7949934411 -0.1315786840 5.3983187429 37.7640198199 -0.0051252180 0.7500000000 0.8463670570 7.1728016634 5.3983187429 38.4166380182 0.5086195737 0.7500000000 0.8612271100 -0.0690279038 1.7994395810 40.4109885089 -0.0004370591 0.2500000000 0.9056932028 7.0284064164 1.7994395810 40.9916321948 0.4987465867 0.2500000000 0.9189335397 10.7859162818 1.7994395810 43.3055890534 0.7632427542 0.2500000000 0.9709143078 3.2850262800 1.7994395810 43.3174850546 0.2357512489 0.2500000000 0.9709411364 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4419 0.0000 0.0002 14.2199 -0.0000 -0.0694 0.0000 0.8729 0.0000 -0.0000 7.1978 0.0000 0.0007 -0.0000 0.1408 -0.0203 -0.0000 44.6188 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.21994 a2= 7.19776 a3= 44.61889 a.u. a = 90.00000 b = 90.17078 g = 90.00000 deg. axis angle 19.59445 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4419 0.0000 0.0002 14.2199 -0.0000 -0.0694 0.0000 0.8729 0.0000 -0.0000 7.1978 0.0000 0.0007 -0.0000 0.1408 -0.0203 -0.0000 44.6188 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.282216311 5.398318743 12.047854914 0.000000000 2 8.397761080 5.398318743 10.632828957 0.000000000 3 3.802803116 1.799439581 9.308384569 0.000000000 4 10.456273589 1.799439581 9.132220092 0.000000000 5 0.062225225 1.799439581 6.854819671 0.000000000 6 6.977767030 1.799439581 6.181918795 0.000000000 7 -0.000325556 5.398318743 4.207850982 0.000000000 8 7.122162277 5.398318743 3.606924619 0.000000000 9 3.364652412 5.398318743 1.292967760 0.000000000 10 10.865542413 5.398318743 1.281071759 0.000000000 11 9.868352382 1.799439581 32.550701900 0.000000000 12 5.752807614 1.799439581 33.965727856 0.000000000 13 10.347765578 5.398318743 35.290172245 0.000000000 14 3.694295105 5.398318743 35.466336721 0.000000000 15 -0.131578684 5.398318743 37.764019820 0.000000000 16 7.172801663 5.398318743 38.416638018 0.000000000 17 -0.069027904 1.799439581 40.410988509 0.000000000 18 7.028406416 1.799439581 40.991632195 0.000000000 19 10.785916282 1.799439581 43.305589053 0.000000000 20 3.285026280 1.799439581 43.317485055 0.000000000 === Symmetrized internal coordinates === 1 0.302459636 0.750000000 0.270154709 2 0.591726651 0.750000000 0.238572560 3 0.268445921 0.250000000 0.208742080 4 0.736325515 0.250000000 0.205006559 5 0.005125218 0.250000000 0.153632943 6 0.491380426 0.250000000 0.138772890 7 0.000437059 0.750000000 0.094306797 8 0.501253413 0.750000000 0.081066460 9 0.236757246 0.750000000 0.029085692 10 0.764248751 0.750000000 0.029058864 11 0.697540364 0.250000000 0.729845291 12 0.408273349 0.250000000 0.761427440 13 0.731554079 0.750000000 0.791257920 14 0.263674485 0.750000000 0.794993441 15 -0.005125218 0.750000000 0.846367057 16 0.508619574 0.750000000 0.861227110 17 -0.000437059 0.250000000 0.905693203 18 0.498746587 0.250000000 0.918933540 19 0.763242754 0.250000000 0.970914308 20 0.235751249 0.250000000 0.970941136 === Lattice parameters === a ,b ,c = 14.21993662 7.19775832 44.61889339 Bohr alpha,beta,gamma = 90.00000000 90.17078198 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 3.5989 0.0000 1.0000 0.0000 0.5000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 3.5989 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 57 KNXP,KNYP,KNZP = 19 10 57 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 57 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 4955 39463 39463 !pwBS kgp_reduced = 39463 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 39463 !kgp = 39463 !kgp_reduced = 39463 !|| ista_kngp, iend_kngp = 1, 1974, mp_kngp = 1974, kngp = 39463 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 768 n_rGpv = 19 10 57 mmdim = 38 20 114 !pwBS: g_list size = 38 20 114 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 243902464 252142720 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 252142912 260051904 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1104 -0.3274 0.0702 -0.2500 -0.3750 0.5000 0.5000 2 -0.1104 -0.1091 0.0702 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 4960 4960 6155 !# JJT(=sum(iba)) = 9874 MEAN GRV = 3.99937384 !# pwbs kg_gamma = 0 ! iba( 1) = 4914, nbase( 4914, 1) = 6155 ! iba( 2) = 4960, nbase( 4960, 2) = 5577 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 1974, mp_kgpm = 1974, kgpm = 39463 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4914 <> !|| ik = 2 iba( 2) = 4960 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002090730194 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2090730194D-02 alf = 2.166667 aamin = 13.000000 ! kg = 39463 newldg = 13139 Ewald sum = 0.181783525206D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 16 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.83700 1 1 2 8 m_XC_cal_potential 0.08700 4 2 3 13 m_ES_WF_in_Rspace(1) 0.03200 42 3 4 15 m_ES_Vnonlocal_W 0.03200 8 4 5 11 betar_dot_Psi 0.02800 12 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 16 evolve_WFs_in_subspace 0.01500 2 7 8 26 m_Force_term_drv_of_flmt 0.01400 1 8 9 10 modified_gram_schmidt 0.01300 4 9 10 4 m_PP_local_part 0.01300 1 10 11 12 energy_eigen_values 0.01100 4 11 12 22 m_CD_softpart 0.00700 1 12 13 25 m_CD_mix_pulay 0.00200 1 13 14 6 m_IS_structure_factor 0.00100 1 14 15 28 m_Force_term_Elocal_and_Epc 0.00100 1 15 16 30 m_CD_wd_chgq 0.00100 1 16 <> ---- iteration(total, unitcell, ionic, elelctronic) = 11198 300 1 1 ---- TOTAL ENERGY FOR 11198 -TH ITER= -50.108229494810 edel = 0.284968D+02 : SOLVER = SUBMAT + PKOSUGI KI= 50.804934366162 HA= 197.928560988612 XC= -22.041173561410 LO= -476.175567567493 NL= 17.591491073466 EW= 181.783525205853 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 927, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines (11198) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06000 23.53 6 1 2 17 decide_correction_vector 0.05500 21.57 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.47 54 3 4 20 prepare_Hloc_phi 0.03900 15.29 6 4 5 15 m_ES_Vnonlocal_W 0.03500 13.73 8 5 6 11 betar_dot_Psi 0.02300 9.02 10 6 7 8 m_XC_cal_potential 0.02300 9.02 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.88 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.71 6 9 10 22 m_CD_softpart 0.00700 2.75 1 10 Total cputime of ( 11198 )-th iteration 0.25500 / 2426.908 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11199 300 1 2 ---- TOTAL ENERGY FOR 11199 -TH ITER= -75.735790989880 edel = -0.256276D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.709773809019 HA= 281.839505304317 XC= -24.254215054827 LO= -568.466763840567 NL= 20.652383586325 EW= 181.783525205853 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 82, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11200 300 1 3 ---- TOTAL ENERGY FOR 11200 -TH ITER= -77.665122601497 edel = -0.192933D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.688078241936 HA= 276.108178667397 XC= -24.374730453737 LO= -562.481530228384 NL= 19.611355965438 EW= 181.783525205853 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11201 300 1 4 ---- TOTAL ENERGY FOR 11201 -TH ITER= -78.223577226334 edel = -0.558455D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.214796923184 HA= 270.836431114446 XC= -24.273447707852 LO= -556.683731890760 NL= 18.898849128795 EW= 181.783525205853 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11202 300 1 5 ---- TOTAL ENERGY FOR 11202 -TH ITER= -78.442615818073 edel = -0.219039D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.373862187825 HA= 267.648395906712 XC= -23.976050415623 LO= -551.942048546726 NL= 17.669699843886 EW= 181.783525205853 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11203 300 1 6 ---- TOTAL ENERGY FOR 11203 -TH ITER= -78.472094651882 edel = -0.294788D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.331544755969 HA= 266.941086723123 XC= -23.959727472032 LO= -551.153766112837 NL= 17.585242248041 EW= 181.783525205853 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines (11203) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06600 24.63 6 1 2 17 decide_correction_vector 0.05900 22.01 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 16.42 54 3 4 20 prepare_Hloc_phi 0.04300 16.04 6 4 5 15 m_ES_Vnonlocal_W 0.03400 12.69 8 5 6 11 betar_dot_Psi 0.02500 9.33 10 6 7 8 m_XC_cal_potential 0.02400 8.96 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.22 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01000 3.73 6 9 10 22 m_CD_softpart 0.00700 2.61 1 10 Total cputime of ( 11203 )-th iteration 0.26800 / 2428.197 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11204 300 1 7 ---- TOTAL ENERGY FOR 11204 -TH ITER= -78.523909402388 edel = -0.518148D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.325661657629 HA= 265.034622595093 XC= -23.958789561192 LO= -549.208846263856 NL= 17.499916964086 EW= 181.783525205853 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines (11204) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06200 24.31 6 1 2 17 decide_correction_vector 0.05500 21.57 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.47 54 3 4 20 prepare_Hloc_phi 0.03900 15.29 6 4 5 15 m_ES_Vnonlocal_W 0.03300 12.94 8 5 6 8 m_XC_cal_potential 0.02400 9.41 2 6 7 11 betar_dot_Psi 0.02300 9.02 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.88 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.31 6 9 10 22 m_CD_softpart 0.00700 2.75 1 10 Total cputime of ( 11204 )-th iteration 0.25500 / 2428.451 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11205 300 1 8 ---- TOTAL ENERGY FOR 11205 -TH ITER= -78.537734509412 edel = -0.138251D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.279518673093 HA= 264.430271332243 XC= -23.941689194962 LO= -548.544230199355 NL= 17.454869673716 EW= 181.783525205853 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 647, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11206 300 1 9 ---- TOTAL ENERGY FOR 11206 -TH ITER= -78.582284021026 edel = -0.445495D-01 : SOLVER = SUBMAT + RMM3 KI= 30.171022672953 HA= 261.494349544358 XC= -23.899927582278 LO= -545.543952862891 NL= 17.412699000980 EW= 181.783525205853 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1428, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines (11206) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03100 19.87 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02700 17.31 36 2 3 11 betar_dot_Psi 0.02500 16.03 10 3 4 8 m_XC_cal_potential 0.02300 14.74 2 4 5 16 evolve_WFs_in_subspace 0.01600 10.26 2 5 6 10 modified_gram_schmidt 0.01100 7.05 2 6 7 22 m_CD_softpart 0.00700 4.49 1 7 8 12 energy_eigen_values 0.00400 2.56 2 8 9 23 m_CD_hardpart 0.00100 0.64 1 9 Total cputime of ( 11206 )-th iteration 0.15600 / 2428.862 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11207 300 1 10 ---- TOTAL ENERGY FOR 11207 -TH ITER= -78.591564275895 edel = -0.928025D-02 : SOLVER = SUBMAT + RMM3 KI= 30.126178291365 HA= 260.308258980104 XC= -23.883690586970 LO= -544.322413182106 NL= 17.396577015859 EW= 181.783525205853 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 330, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11208 300 1 11 ---- TOTAL ENERGY FOR 11208 -TH ITER= -78.591961680419 edel = -0.397405D-03 : SOLVER = SUBMAT + RMM3 KI= 30.145509106847 HA= 260.680199056590 XC= -23.891057828581 LO= -544.721650913284 NL= 17.411513692156 EW= 181.783525205853 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2256, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines (11208) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03500 21.60 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03400 20.99 36 2 3 11 betar_dot_Psi 0.02800 17.28 10 3 4 8 m_XC_cal_potential 0.02300 14.20 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.64 2 5 6 22 m_CD_softpart 0.00700 4.32 1 6 7 12 energy_eigen_values 0.00600 3.70 2 7 8 10 modified_gram_schmidt 0.00400 2.47 2 8 9 24 m_CD_convergence_check 0.00100 0.62 1 9 10 25 m_CD_mix_pulay 0.00100 0.62 1 10 Total cputime of ( 11208 )-th iteration 0.16200 / 2429.180 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11209 300 1 12 ---- TOTAL ENERGY FOR 11209 -TH ITER= -78.589976536082 edel = 0.198514D-02 : SOLVER = SUBMAT + RMM3 KI= 30.169069974148 HA= 260.433281726975 XC= -23.898909622733 LO= -544.504610759180 NL= 17.427666938855 EW= 181.783525205853 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3055, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines (11209) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03200 20.51 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02700 17.31 36 2 3 8 m_XC_cal_potential 0.02400 15.38 2 3 4 11 betar_dot_Psi 0.02300 14.74 10 4 5 16 evolve_WFs_in_subspace 0.01400 8.97 2 5 6 10 modified_gram_schmidt 0.01200 7.69 2 6 7 22 m_CD_softpart 0.00700 4.49 1 7 8 12 energy_eigen_values 0.00600 3.85 2 8 9 25 m_CD_mix_pulay 0.00100 0.64 1 9 Total cputime of ( 11209 )-th iteration 0.15600 / 2429.336 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11210 300 1 13 ---- TOTAL ENERGY FOR 11210 -TH ITER= -78.600263181500 edel = -0.102866D-01 : SOLVER = SUBMAT + RMM3 KI= 30.131596169765 HA= 259.225804305523 XC= -23.883996078055 LO= -543.268837784027 NL= 17.411644999443 EW= 181.783525205853 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3940, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11211 300 1 14 ---- TOTAL ENERGY FOR 11211 -TH ITER= -78.603137048013 edel = -0.287387D-02 : SOLVER = SUBMAT + RMM3 KI= 30.075941919050 HA= 257.472753188283 XC= -23.861349752102 LO= -541.458695825191 NL= 17.384688216093 EW= 181.783525205853 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3492, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11212 300 1 15 ---- TOTAL ENERGY FOR 11212 -TH ITER= -78.604301122941 edel = -0.116407D-02 : SOLVER = SUBMAT + RMM3 KI= 30.062345461057 HA= 257.500816493584 XC= -23.856908744618 LO= -541.464318036124 NL= 17.370238497307 EW= 181.783525205853 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1800, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11213 300 1 16 ---- TOTAL ENERGY FOR 11213 -TH ITER= -78.604690938305 edel = -0.389815D-03 : SOLVER = SUBMAT + RMM3 KI= 30.056607160064 HA= 257.673629728291 XC= -23.854740026588 LO= -541.633960854819 NL= 17.370247848894 EW= 181.783525205853 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 300, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11214 300 1 17 ---- TOTAL ENERGY FOR 11214 -TH ITER= -78.604933067567 edel = -0.242129D-03 : SOLVER = SUBMAT + RMM3 KI= 30.059637519269 HA= 257.814466867682 XC= -23.856414308452 LO= -541.779105849214 NL= 17.372957497295 EW= 181.783525205853 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11215 300 1 18 ---- TOTAL ENERGY FOR 11215 -TH ITER= -78.604989750683 edel = -0.566831D-04 : SOLVER = SUBMAT + RMM3 KI= 30.064380472234 HA= 258.054361731190 XC= -23.858439396674 LO= -542.025720246301 NL= 17.376902483015 EW= 181.783525205853 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11216 300 1 19 ---- TOTAL ENERGY FOR 11216 -TH ITER= -78.604993759463 edel = -0.400878D-05 : SOLVER = SUBMAT + RMM3 KI= 30.063733481523 HA= 258.064787950310 XC= -23.858062391120 LO= -542.035741298001 NL= 17.376763291972 EW= 181.783525205853 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11217 300 1 20 ---- TOTAL ENERGY FOR 11217 -TH ITER= -78.605003743505 edel = -0.998404D-05 : SOLVER = SUBMAT + RMM3 KI= 30.064004681827 HA= 258.038842153330 XC= -23.858110603442 LO= -542.010585597319 NL= 17.377320416246 EW= 181.783525205853 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11218 300 1 21 ---- TOTAL ENERGY FOR 11218 -TH ITER= -78.605013395167 edel = -0.965166D-05 : SOLVER = SUBMAT + RMM3 KI= 30.062977646518 HA= 258.003822158285 XC= -23.857697529545 LO= -541.974285444502 NL= 17.376644568223 EW= 181.783525205853 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines (11218) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03200 20.51 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02700 17.31 36 2 3 8 m_XC_cal_potential 0.02300 14.74 2 3 4 11 betar_dot_Psi 0.02200 14.10 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.62 2 5 6 10 modified_gram_schmidt 0.01300 8.33 2 6 7 22 m_CD_softpart 0.00700 4.49 1 7 8 12 energy_eigen_values 0.00400 2.56 2 8 9 23 m_CD_hardpart 0.00100 0.64 1 9 10 25 m_CD_mix_pulay 0.00100 0.64 1 10 Total cputime of ( 11218 )-th iteration 0.15600 / 2430.753 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11219 300 1 22 ---- TOTAL ENERGY FOR 11219 -TH ITER= -78.605019343568 edel = -0.594840D-05 : SOLVER = SUBMAT + RMM3 KI= 30.061954463062 HA= 257.960648341488 XC= -23.857282622771 LO= -541.930060850134 NL= 17.376196118934 EW= 181.783525205853 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11220 300 1 23 ---- TOTAL ENERGY FOR 11220 -TH ITER= -78.605019756614 edel = -0.413045D-06 : SOLVER = SUBMAT + RMM3 KI= 30.061415495105 HA= 257.942649777138 XC= -23.857074196120 LO= -541.911521828751 NL= 17.375985790160 EW= 181.783525205853 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11221 300 1 24 ---- TOTAL ENERGY FOR 11221 -TH ITER= -78.605019785326 edel = -0.287125D-07 : SOLVER = SUBMAT + RMM3 KI= 30.061410445432 HA= 257.941667078820 XC= -23.857079678617 LO= -541.910582855088 NL= 17.376040018273 EW= 181.783525205853 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11222 300 1 25 ---- TOTAL ENERGY FOR 11222 -TH ITER= -78.605020066901 edel = -0.281574D-06 : SOLVER = SUBMAT + RMM3 KI= 30.061438291849 HA= 257.943710407738 XC= -23.857091293241 LO= -541.912638786195 NL= 17.376036107095 EW= 181.783525205853 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11223 300 1 26 ---- TOTAL ENERGY FOR 11223 -TH ITER= -78.605020316575 edel = -0.249674D-06 : SOLVER = SUBMAT + RMM3 KI= 30.061739536805 HA= 257.957060454881 XC= -23.857211392553 LO= -541.926288808627 NL= 17.376154687066 EW= 181.783525205853 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11224 300 1 27 ---- TOTAL ENERGY FOR 11224 -TH ITER= -78.605020400946 edel = -0.843713D-07 : SOLVER = SUBMAT + RMM3 KI= 30.061682743027 HA= 257.954894276354 XC= -23.857188565110 LO= -541.924048327892 NL= 17.376114266821 EW= 181.783525205853 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11225 300 1 28 ---- TOTAL ENERGY FOR 11225 -TH ITER= -78.605020405060 edel = -0.411421D-08 : SOLVER = SUBMAT + RMM3 KI= 30.061606281203 HA= 257.951450751063 XC= -23.857157349665 LO= -541.920544297276 NL= 17.376099003761 EW= 181.783525205853 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11226 300 1 29 ---- TOTAL ENERGY FOR 11226 -TH ITER= -78.605020434767 edel = -0.297070D-07 : SOLVER = SUBMAT + RMM3 KI= 30.061641491643 HA= 257.953459224767 XC= -23.857171271278 LO= -541.922590575690 NL= 17.376115489938 EW= 181.783525205853 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11227 300 1 30 ---- TOTAL ENERGY FOR 11227 -TH ITER= -78.605020438302 edel = -0.353421D-08 : SOLVER = SUBMAT + RMM3 KI= 30.061640378208 HA= 257.953475558026 XC= -23.857171407016 LO= -541.922600363083 NL= 17.376110189712 EW= 181.783525205853 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11228 300 1 31 ---- TOTAL ENERGY FOR 11228 -TH ITER= -78.605020439730 edel = -0.142887D-08 : SOLVER = SUBMAT + RMM3 KI= 30.061640673704 HA= 257.953710641108 XC= -23.857171385408 LO= -541.922832638033 NL= 17.376107063045 EW= 181.783525205853 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1429D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 11228 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.282216 5.398319 12.047855 -0.000131 0.000000 0.000986 0.000994 !forc 2 11 9.868352 1.799440 32.550702 0.000131 0.000000 -0.000986 0.000994 !forc 3 2 8.397761 5.398319 10.632829 0.000005 0.000000 0.000910 0.000910 !forc 4 12 5.752808 1.799440 33.965728 -0.000005 0.000000 -0.000910 0.000910 !forc 5 3 3.802803 1.799440 9.308385 -0.000004 0.000000 0.000784 0.000784 !forc 6 13 10.347766 5.398319 35.290172 0.000004 0.000000 -0.000784 0.000784 !forc 7 4 10.456274 1.799440 9.132220 0.000014 0.000000 0.000784 0.000784 !forc 8 14 3.694295 5.398319 35.466337 -0.000014 0.000000 -0.000784 0.000784 !forc 9 6 6.977767 1.799440 6.181919 0.000019 0.000000 0.000501 0.000501 !forc 10 16 7.172802 5.398319 38.416638 -0.000019 0.000000 -0.000501 0.000501 STRESS TENSOR KI 0.0043626361 -0.0000000000 0.0000094715 -0.0000000000 0.0043736799 0.0000000000 0.0000094715 0.0000000000 0.0044289879 STRESS TENSOR G1 -0.0004321839 0.0000000000 -0.0000046442 0.0000000000 -0.0004304909 0.0000000000 -0.0000046442 0.0000000000 -0.0004423713 STRESS TENSOR G2 0.0003063191 -0.0000000000 0.0000030788 -0.0000000000 0.0003062537 -0.0000000000 0.0000030788 -0.0000000000 0.0003124432 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014746051 0.0000000000 0.0000000000 0.0000000000 -0.0014746051 0.0000000000 0.0000000000 0.0000000000 -0.0014746051 STRESS TENSOR XC -0.0016004699 0.0000000000 -0.0000015654 0.0000000000 -0.0015988423 0.0000000000 -0.0000015654 0.0000000000 -0.0016045332 STRESS TENSOR LO -0.1141270890 0.0000000000 0.0010425306 0.0000000000 -0.1160920389 0.0000000000 0.0010425306 0.0000000000 0.1095915203 STRESS TENSOR HA 0.0549355420 -0.0000000000 -0.0003339737 -0.0000000000 0.0557572365 -0.0000000000 -0.0003339737 -0.0000000000 -0.0542081472 STRESS TENSOR NL 0.0053367509 -0.0000000000 -0.0000543103 -0.0000000000 0.0053397631 0.0000000000 -0.0000543103 0.0000000000 0.0053063326 STRESS TENSOR EW 0.0510982864 -0.0000000000 -0.0006623446 -0.0000000000 0.0522223613 -0.0000000000 -0.0006623446 -0.0000000000 -0.0635151796 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000056565 -0.0000000000 -0.0000001919 -0.0000000000 0.0000021596 -0.0000000000 -0.0000001919 -0.0000000000 -0.0000010193 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000056565 -0.0000000000 -0.0000001919 -0.0000000000 0.0000021596 -0.0000000000 -0.0000001919 -0.0000000000 -0.0000010193 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.28221631 5.39831874 12.04785491 0.3024596 0.7500000 0.2701547 !ion 2 8.39776108 5.39831874 10.63282896 0.5917267 0.7500000 0.2385726 !ion 3 3.80280312 1.79943958 9.30838457 0.2684459 0.2500000 0.2087421 !ion 4 10.45627359 1.79943958 9.13222009 0.7363255 0.2500000 0.2050066 !ion 5 0.06222522 1.79943958 6.85481967 0.0051252 0.2500000 0.1536329 !ion 6 6.97776703 1.79943958 6.18191880 0.4913804 0.2500000 0.1387729 !ion 7 -0.00032556 5.39831874 4.20785098 0.0004371 0.7500000 0.0943068 !ion 8 7.12216228 5.39831874 3.60692462 0.5012534 0.7500000 0.0810665 !ion 9 3.36465241 5.39831874 1.29296776 0.2367572 0.7500000 0.0290857 !ion 10 10.86554241 5.39831874 1.28107176 0.7642488 0.7500000 0.0290589 !ion 11 9.86835238 1.79943958 32.55070190 0.6975404 0.2500000 0.7298453 !ion 12 5.75280761 1.79943958 33.96572786 0.4082733 0.2500000 0.7614274 !ion 13 10.34776558 5.39831874 35.29017225 0.7315541 0.7500000 0.7912579 !ion 14 3.69429510 5.39831874 35.46633672 0.2636745 0.7500000 0.7949934 !ion 15 -0.13157868 5.39831874 37.76401982 -0.0051252 0.7500000 0.8463671 !ion 16 7.17280166 5.39831874 38.41663802 0.5086196 0.7500000 0.8612271 !ion 17 -0.06902790 1.79943958 40.41098851 -0.0004371 0.2500000 0.9056932 !ion 18 7.02840642 1.79943958 40.99163219 0.4987466 0.2500000 0.9189335 !ion 19 10.78591628 1.79943958 43.30558905 0.7632428 0.2500000 0.9709143 !ion 20 3.28502628 1.79943958 43.31748505 0.2357512 0.2500000 0.9709411 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.07254502 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.013450 0.023929 0.030974 0.078427 0.089812 0.106128 ik = 2 0.037211 0.049852 0.056536 0.106116 0.107464 0.137513 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 13 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.03200 8 2 3 13 m_ES_WF_in_Rspace(1) 0.03000 36 3 4 11 betar_dot_Psi 0.02300 10 4 5 26 m_Force_term_drv_of_flmt 0.01500 1 5 6 16 evolve_WFs_in_subspace 0.01400 2 6 7 10 modified_gram_schmidt 0.01300 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00600 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 23 m_CD_hardpart 0.00100 1 11 12 28 m_Force_term_Elocal_and_Epc 0.00100 1 12 13 30 m_CD_wd_chgq 0.00100 1 13 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.302460 0.750000 0.270155 4.2822 5.3983 12.0479 1 1 1 !** 2 0.591727 0.750000 0.238573 8.3978 5.3983 10.6328 1 1 1 !** 3 0.268446 0.250000 0.208742 3.8028 1.7994 9.3084 1 1 1 !** 4 0.736326 0.250000 0.205007 10.4563 1.7994 9.1322 1 1 1 !** 5 0.005125 0.250000 0.153633 0.0622 1.7994 6.8548 1 1 1 !** 6 0.491380 0.250000 0.138773 6.9778 1.7994 6.1819 1 1 1 !** 7 0.000437 0.750000 0.094307 -0.0003 5.3983 4.2079 1 1 1 !** 8 0.501253 0.750000 0.081066 7.1222 5.3983 3.6069 1 1 1 !** 9 0.236757 0.750000 0.029086 3.3647 5.3983 1.2930 1 1 1 !** 10 0.764249 0.750000 0.029059 10.8655 5.3983 1.2811 1 1 1 !** 11 0.697540 0.250000 0.729845 9.8684 1.7994 32.5507 1 1 1 !** 12 0.408273 0.250000 0.761427 5.7528 1.7994 33.9657 1 1 1 !** 13 0.731554 0.750000 0.791258 10.3478 5.3983 35.2902 1 1 1 !** 14 0.263674 0.750000 0.794993 3.6943 5.3983 35.4663 1 1 1 !** 15 -0.005125 0.750000 0.846367 -0.1316 5.3983 37.7640 1 1 1 !** 16 0.508620 0.750000 0.861227 7.1728 5.3983 38.4166 1 1 1 !** 17 -0.000437 0.250000 0.905693 -0.0690 1.7994 40.4110 1 1 1 !** 18 0.498747 0.250000 0.918934 7.0284 1.7994 40.9916 1 1 1 !** 19 0.763243 0.250000 0.970914 10.7859 1.7994 43.3056 1 1 1 !** 20 0.235751 0.250000 0.970941 3.2850 1.7994 43.3175 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2199221527 -0.0000000000 -0.0202826771 b_vector -0.0000000000 7.1977583238 -0.0000000000 c_vector -0.0693534594 0.0000000000 44.6188394908 -- stress tensor obtained from iteration_unit_cell 300 -- 0.0000056565 -0.0000000000 -0.0000001919 -0.0000000000 0.0000021596 -0.0000000000 -0.0000001919 -0.0000000000 -0.0000010193 -- current cps and pos -- 4.2822163109 5.3983187429 12.0478549140 0.3024596357 0.7500000000 0.2701547091 8.3977610796 5.3983187429 10.6328289573 0.5917266509 0.7500000000 0.2385725599 3.8028031156 1.7994395810 9.3083845685 0.2684459212 0.2500000000 0.2087420802 10.4562735885 1.7994395810 9.1322200924 0.7363255150 0.2500000000 0.2050065589 0.0622252246 1.7994395810 6.8548196708 0.0051252180 0.2500000000 0.1536329430 6.9777670299 1.7994395810 6.1819187955 0.4913804263 0.2500000000 0.1387728900 -0.0003255556 5.3983187429 4.2078509818 0.0004370591 0.7500000000 0.0943067972 7.1221622769 5.3983187429 3.6069246188 0.5012534133 0.7500000000 0.0810664603 3.3646524115 5.3983187429 1.2929677602 0.2367572458 0.7500000000 0.0290856922 10.8655424133 5.3983187429 1.2810717591 0.7642487511 0.7500000000 0.0290588636 9.8683523825 1.7994395810 32.5507018996 0.6975403643 0.2500000000 0.7298452909 5.7528076137 1.7994395810 33.9657278563 0.4082733491 0.2500000000 0.7614274401 10.3477655777 5.3983187429 35.2901722451 0.7315540788 0.7500000000 0.7912579198 3.6942951048 5.3983187429 35.4663367212 0.2636744850 0.7500000000 0.7949934411 -0.1315786840 5.3983187429 37.7640198199 -0.0051252180 0.7500000000 0.8463670570 7.1728016634 5.3983187429 38.4166380182 0.5086195737 0.7500000000 0.8612271100 -0.0690279038 1.7994395810 40.4109885089 -0.0004370591 0.2500000000 0.9056932028 7.0284064164 1.7994395810 40.9916321948 0.4987465867 0.2500000000 0.9189335397 10.7859162818 1.7994395810 43.3055890534 0.7632427542 0.2500000000 0.9709143078 3.2850262800 1.7994395810 43.3174850546 0.2357512489 0.2500000000 0.9709411364 -- max. stress : 0.0000056565 -- -- force acting on the unit cell -- a_vector 0.0000804387 -0.0000000000 -0.0000027081 b_vector 0.0000000000 0.0000155444 0.0000000000 c_vector -0.0000089547 0.0000000000 -0.0000454689 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 4 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0003581420 -0.0000000000 -0.0000536577 b_vector 0.0000000000 0.0001535364 0.0000000000 c_vector -0.0001716963 -0.0000000000 -0.0035516737 max: 0.0035516737 -- new lattice -- a_vector 14.2195640108 -0.0000000000 -0.0203363349 b_vector -0.0000000000 7.1979118602 -0.0000000000 c_vector -0.0695251557 0.0000000000 44.6152878171 -- new cps and pos -- 4.2820616028 5.3984338951 12.0468791834 0.3024596357 0.7500000000 0.2701547091 8.3975081955 5.3984338951 10.6319498747 0.5917266509 0.7500000000 0.2385725599 3.8026711336 1.7994779650 9.3076287806 0.2684459212 0.2500000000 0.2087420802 10.4559746806 1.7994779650 9.1314524664 0.7363255150 0.2500000000 0.2050065589 0.0621970109 1.7994779650 6.8542737418 0.0051252180 0.2500000000 0.1536329430 6.9775672192 1.7994779650 6.1813995531 0.4913804263 0.2500000000 0.1387728900 -0.0003419043 5.3984338951 4.2075160114 0.0004370591 0.7500000000 0.0943067972 7.1219688382 5.3984338951 3.6066098011 0.5012534133 0.7500000000 0.0810664603 3.3645626249 5.3984338951 1.2928517535 0.2367572458 0.7500000000 0.0290856922 10.8652637145 5.3984338951 1.2809275436 0.7642487511 0.7500000000 0.0290588636 9.8679772522 1.7994779650 32.5480722989 0.6975403643 0.2500000000 0.7298452909 5.7525306596 1.7994779650 33.9630016075 0.4082733491 0.2500000000 0.7614274401 10.3473677214 5.3984338951 35.2873227016 0.7315540788 0.7500000000 0.7912579198 3.6940641745 5.3984338951 35.4634990158 0.2636744850 0.7500000000 0.7949934411 -0.1317221666 5.3984338951 37.7610140753 -0.0051252180 0.7500000000 0.8463670570 7.1724716359 5.3984338951 38.4135519291 0.5086195737 0.7500000000 0.8612271100 -0.0691832514 1.7994779650 40.4077718057 -0.0004370591 0.2500000000 0.9056932028 7.0280700168 1.7994779650 40.9883416811 0.4987465867 0.2500000000 0.9189335397 10.7854762301 1.7994779650 43.3020997287 0.7632427542 0.2500000000 0.9709143078 3.2847751406 1.7994779650 43.3140239386 0.2357512489 0.2500000000 0.9709411364 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4419 0.0000 0.0002 14.2196 -0.0000 -0.0695 0.0000 0.8729 0.0000 -0.0000 7.1979 0.0000 0.0007 -0.0000 0.1408 -0.0203 -0.0000 44.6153 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.21958 a2= 7.19791 a3= 44.61534 a.u. a = 90.00000 b = 90.17123 g = 90.00000 deg. axis angle 19.59546 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4419 0.0000 0.0002 14.2196 -0.0000 -0.0695 0.0000 0.8729 0.0000 -0.0000 7.1979 0.0000 0.0007 -0.0000 0.1408 -0.0203 -0.0000 44.6153 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.282061603 5.398433895 12.046879183 0.000000000 2 8.397508195 5.398433895 10.631949875 0.000000000 3 3.802671134 1.799477965 9.307628781 0.000000000 4 10.455974681 1.799477965 9.131452466 0.000000000 5 0.062197011 1.799477965 6.854273742 0.000000000 6 6.977567219 1.799477965 6.181399553 0.000000000 7 -0.000341904 5.398433895 4.207516011 0.000000000 8 7.121968838 5.398433895 3.606609801 0.000000000 9 3.364562625 5.398433895 1.292851753 0.000000000 10 10.865263715 5.398433895 1.280927544 0.000000000 11 9.867977252 1.799477965 32.548072299 0.000000000 12 5.752530660 1.799477965 33.963001607 0.000000000 13 10.347367721 5.398433895 35.287322702 0.000000000 14 3.694064174 5.398433895 35.463499016 0.000000000 15 -0.131722167 5.398433895 37.761014075 0.000000000 16 7.172471636 5.398433895 38.413551929 0.000000000 17 -0.069183251 1.799477965 40.407771806 0.000000000 18 7.028070017 1.799477965 40.988341681 0.000000000 19 10.785476230 1.799477965 43.302099729 0.000000000 20 3.284775141 1.799477965 43.314023939 0.000000000 === Symmetrized internal coordinates === 1 0.302459636 0.750000000 0.270154709 2 0.591726651 0.750000000 0.238572560 3 0.268445921 0.250000000 0.208742080 4 0.736325515 0.250000000 0.205006559 5 0.005125218 0.250000000 0.153632943 6 0.491380426 0.250000000 0.138772890 7 0.000437059 0.750000000 0.094306797 8 0.501253413 0.750000000 0.081066460 9 0.236757246 0.750000000 0.029085692 10 0.764248751 0.750000000 0.029058864 11 0.697540364 0.250000000 0.729845291 12 0.408273349 0.250000000 0.761427440 13 0.731554079 0.750000000 0.791257920 14 0.263674485 0.750000000 0.794993441 15 -0.005125218 0.750000000 0.846367057 16 0.508619574 0.750000000 0.861227110 17 -0.000437059 0.250000000 0.905693203 18 0.498746587 0.250000000 0.918933540 19 0.763242754 0.250000000 0.970914308 20 0.235751249 0.250000000 0.970941136 === Lattice parameters === a ,b ,c = 14.21957855 7.19791186 44.61534199 Bohr alpha,beta,gamma = 90.00000000 90.17122783 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 3.5990 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 3.5990 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 -0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 57 KNXP,KNYP,KNZP = 19 10 57 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 57 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 4951 39459 39459 !pwBS kgp_reduced = 39459 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 39459 !kgp = 39459 !kgp_reduced = 39459 !|| ista_kngp, iend_kngp = 1, 1973, mp_kngp = 1973, kngp = 39459 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 767 n_rGpv = 19 10 57 mmdim = 38 20 114 !pwBS: g_list size = 38 20 114 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 152506176 155007104 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 259412608 256075968 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1104 -0.3273 0.0702 -0.2500 -0.3750 0.5000 0.5000 2 -0.1104 -0.1091 0.0702 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 4960 4960 6155 !# JJT(=sum(iba)) = 9874 MEAN GRV = 3.99941959 !# pwbs kg_gamma = 0 ! iba( 1) = 4914, nbase( 4914, 1) = 6155 ! iba( 2) = 4960, nbase( 4960, 2) = 5577 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 1973, mp_kgpm = 1973, kgpm = 39459 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4914 <> !|| ik = 2 iba( 2) = 4960 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002090904716 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2090904716D-02 alf = 2.166667 aamin = 13.000000 ! kg = 39459 newldg = 13139 Ewald sum = 0.181761202232D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 17 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.83100 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 13 m_ES_WF_in_Rspace(1) 0.03500 42 3 4 15 m_ES_Vnonlocal_W 0.03200 8 4 5 11 betar_dot_Psi 0.02700 12 5 6 10 modified_gram_schmidt 0.01700 4 6 7 2 m_PP_vanderbilt_type 0.01700 2 7 8 26 m_Force_term_drv_of_flmt 0.01500 1 8 9 16 evolve_WFs_in_subspace 0.01400 2 9 10 4 m_PP_local_part 0.01300 1 10 11 12 energy_eigen_values 0.01200 4 11 12 22 m_CD_softpart 0.00700 1 12 13 23 m_CD_hardpart 0.00100 1 13 14 25 m_CD_mix_pulay 0.00100 1 14 15 6 m_IS_structure_factor 0.00100 1 15 16 28 m_Force_term_Elocal_and_Epc 0.00100 1 16 17 30 m_CD_wd_chgq 0.00100 1 17 <> ---- iteration(total, unitcell, ionic, elelctronic) = 11229 301 1 1 ---- TOTAL ENERGY FOR 11229 -TH ITER= -49.788437031757 edel = 0.288166D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.009346945967 HA= 197.555649959950 XC= -22.030957112300 LO= -475.708413398819 NL= 17.624772389382 EW= 181.761202232148 PC= 0.000000000000 EN= -0.000038048086 PHYSICALLY CORRECT ENERGY = -49.788418007715 ### Warning(4202): Number of <> = 1168, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines (11229) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05900 23.05 6 1 2 17 decide_correction_vector 0.05600 21.88 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.41 54 3 4 20 prepare_Hloc_phi 0.04000 15.62 6 4 5 15 m_ES_Vnonlocal_W 0.03400 13.28 8 5 6 11 betar_dot_Psi 0.02400 9.38 10 6 7 8 m_XC_cal_potential 0.02300 8.98 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.86 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.30 6 9 10 22 m_CD_softpart 0.00800 3.12 1 10 Total cputime of ( 11229 )-th iteration 0.25600 / 2433.610 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11230 301 1 2 ---- TOTAL ENERGY FOR 11230 -TH ITER= -75.731173528421 edel = -0.259427D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.721401776557 HA= 281.655130127886 XC= -24.249096106365 LO= -568.220479355433 NL= 20.600930134455 EW= 181.761202232148 PC= 0.000000000000 EN= -0.000262337670 PHYSICALLY CORRECT ENERGY = -75.731042359586 ### Warning(4202): Number of <> = 37, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11231 301 1 3 ---- TOTAL ENERGY FOR 11231 -TH ITER= -77.707971629965 edel = -0.197680D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.703887253305 HA= 275.449587815355 XC= -24.384033063863 LO= -561.856092601765 NL= 19.617476734855 EW= 181.761202232148 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11232 301 1 4 ---- TOTAL ENERGY FOR 11232 -TH ITER= -78.219351532639 edel = -0.511380D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.228808893948 HA= 271.012083511338 XC= -24.279296546733 LO= -556.846658100680 NL= 18.904508477340 EW= 181.761202232148 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11233 301 1 5 ---- TOTAL ENERGY FOR 11233 -TH ITER= -78.448444018479 edel = -0.229092D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.371190740503 HA= 267.468604042001 XC= -23.975905498784 LO= -551.740085463303 NL= 17.666549928956 EW= 181.761202232148 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11234 301 1 6 ---- TOTAL ENERGY FOR 11234 -TH ITER= -78.475036741791 edel = -0.265927D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.337843783153 HA= 266.829941788847 XC= -23.962385471477 LO= -551.033753851095 NL= 17.592114776631 EW= 181.761202232148 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11235 301 1 7 ---- TOTAL ENERGY FOR 11235 -TH ITER= -78.518350191787 edel = -0.433134D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.331533705693 HA= 265.272667926201 XC= -23.960072991370 LO= -549.423285014327 NL= 17.499603949867 EW= 181.761202232148 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11236 301 1 8 ---- TOTAL ENERGY FOR 11236 -TH ITER= -78.536575364361 edel = -0.182252D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.276745379258 HA= 264.477621404453 XC= -23.940242468439 LO= -548.560433616047 NL= 17.448531704265 EW= 181.761202232148 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 623, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11237 301 1 9 ---- TOTAL ENERGY FOR 11237 -TH ITER= -78.584002654549 edel = -0.474273D-01 : SOLVER = SUBMAT + RMM3 KI= 30.175283886886 HA= 261.326860008684 XC= -23.902325522588 LO= -545.361522698655 NL= 17.416499438975 EW= 181.761202232148 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1596, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines (11237) >> no id subroutine name time(sec) r(%) count no(2) 1 8 m_XC_cal_potential 0.03300 19.19 2 1 2 15 m_ES_Vnonlocal_W 0.03200 18.60 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 16.86 36 3 4 11 betar_dot_Psi 0.02400 13.95 10 4 5 10 modified_gram_schmidt 0.01800 10.47 2 5 6 16 evolve_WFs_in_subspace 0.01500 8.72 2 6 7 22 m_CD_softpart 0.00700 4.07 1 7 8 12 energy_eigen_values 0.00500 2.91 2 8 9 23 m_CD_hardpart 0.00100 0.58 1 9 Total cputime of ( 11237 )-th iteration 0.17200 / 2435.580 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11238 301 1 10 ---- TOTAL ENERGY FOR 11238 -TH ITER= -78.594169521906 edel = -0.101669D-01 : SOLVER = SUBMAT + RMM3 KI= 30.127444951293 HA= 259.965054528389 XC= -23.884952026792 LO= -543.961414014755 NL= 17.398494807812 EW= 181.761202232148 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 158, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines (11238) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03200 20.00 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03000 18.75 36 2 3 8 m_XC_cal_potential 0.02300 14.37 2 3 4 11 betar_dot_Psi 0.02200 13.75 10 4 5 16 evolve_WFs_in_subspace 0.01800 11.25 2 5 6 10 modified_gram_schmidt 0.01200 7.50 2 6 7 22 m_CD_softpart 0.00700 4.38 1 7 8 12 energy_eigen_values 0.00600 3.75 2 8 9 24 m_CD_convergence_check 0.00100 0.62 1 9 10 25 m_CD_mix_pulay 0.00100 0.62 1 10 Total cputime of ( 11238 )-th iteration 0.16000 / 2435.739 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11239 301 1 11 ---- TOTAL ENERGY FOR 11239 -TH ITER= -78.592528989029 edel = 0.164053D-02 : SOLVER = SUBMAT + RMM3 KI= 30.151685742947 HA= 260.683611573150 XC= -23.892890931771 LO= -544.710647254401 NL= 17.414509648899 EW= 181.761202232148 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2100, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11240 301 1 12 ---- TOTAL ENERGY FOR 11240 -TH ITER= -78.594526824128 edel = -0.199784D-02 : SOLVER = SUBMAT + RMM3 KI= 30.152300004346 HA= 260.218158297553 XC= -23.892011058811 LO= -544.250403185471 NL= 17.416226886107 EW= 181.761202232148 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3109, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11241 301 1 13 ---- TOTAL ENERGY FOR 11241 -TH ITER= -78.602463587853 edel = -0.793676D-02 : SOLVER = SUBMAT + RMM3 KI= 30.119448669799 HA= 258.983244845482 XC= -23.878998542864 LO= -542.995129923882 NL= 17.407769131463 EW= 181.761202232148 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3857, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11242 301 1 14 ---- TOTAL ENERGY FOR 11242 -TH ITER= -78.604446421888 edel = -0.198283D-02 : SOLVER = SUBMAT + RMM3 KI= 30.091066582018 HA= 258.100042637069 XC= -23.867308507524 LO= -542.081100450785 NL= 17.391651085186 EW= 181.761202232148 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2430, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11243 301 1 15 ---- TOTAL ENERGY FOR 11243 -TH ITER= -78.604688309639 edel = -0.241888D-03 : SOLVER = SUBMAT + RMM3 KI= 30.058318567457 HA= 257.700520286769 XC= -23.855449907307 LO= -541.637042868881 NL= 17.367763380175 EW= 181.761202232148 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1800, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11244 301 1 16 ---- TOTAL ENERGY FOR 11244 -TH ITER= -78.604649063284 edel = 0.392464D-04 : SOLVER = SUBMAT + RMM3 KI= 30.055555460863 HA= 257.631964434906 XC= -23.854826347996 LO= -541.569712925642 NL= 17.371168082437 EW= 181.761202232148 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11245 301 1 17 ---- TOTAL ENERGY FOR 11245 -TH ITER= -78.604990382329 edel = -0.341319D-03 : SOLVER = SUBMAT + RMM3 KI= 30.063878917951 HA= 257.934742927887 XC= -23.858236780526 LO= -541.882541018559 NL= 17.375963338769 EW= 181.761202232148 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11246 301 1 18 ---- TOTAL ENERGY FOR 11246 -TH ITER= -78.604995626615 edel = -0.524429D-05 : SOLVER = SUBMAT + RMM3 KI= 30.065077137073 HA= 258.018249889133 XC= -23.858697026850 LO= -541.967812697967 NL= 17.376984839848 EW= 181.761202232148 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11247 301 1 19 ---- TOTAL ENERGY FOR 11247 -TH ITER= -78.605007306592 edel = -0.116800D-04 : SOLVER = SUBMAT + RMM3 KI= 30.064520294445 HA= 258.002401046260 XC= -23.858357071664 LO= -541.952084299103 NL= 17.377310491321 EW= 181.761202232148 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11248 301 1 20 ---- TOTAL ENERGY FOR 11248 -TH ITER= -78.605014877071 edel = -0.757048D-05 : SOLVER = SUBMAT + RMM3 KI= 30.063913014680 HA= 257.977121563454 XC= -23.858087943277 LO= -541.926188593491 NL= 17.377024849415 EW= 181.761202232148 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11249 301 1 21 ---- TOTAL ENERGY FOR 11249 -TH ITER= -78.605019198757 edel = -0.432169D-05 : SOLVER = SUBMAT + RMM3 KI= 30.062823457317 HA= 257.941180429767 XC= -23.857652203254 LO= -541.888940548811 NL= 17.376367434075 EW= 181.761202232148 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11250 301 1 22 ---- TOTAL ENERGY FOR 11250 -TH ITER= -78.605019574418 edel = -0.375662D-06 : SOLVER = SUBMAT + RMM3 KI= 30.062546553186 HA= 257.927191072851 XC= -23.857543718841 LO= -541.874715686751 NL= 17.376299972988 EW= 181.761202232148 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11251 301 1 23 ---- TOTAL ENERGY FOR 11251 -TH ITER= -78.605019710353 edel = -0.135935D-06 : SOLVER = SUBMAT + RMM3 KI= 30.062338986778 HA= 257.920905174124 XC= -23.857455924331 LO= -541.868162275872 NL= 17.376152096799 EW= 181.761202232148 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11252 301 1 24 ---- TOTAL ENERGY FOR 11252 -TH ITER= -78.605020057271 edel = -0.346918D-06 : SOLVER = SUBMAT + RMM3 KI= 30.062561811618 HA= 257.926388634442 XC= -23.857547556615 LO= -541.873900769350 NL= 17.376275590485 EW= 181.761202232148 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11253 301 1 25 ---- TOTAL ENERGY FOR 11253 -TH ITER= -78.605020163230 edel = -0.105959D-06 : SOLVER = SUBMAT + RMM3 KI= 30.062558914611 HA= 257.927081843515 XC= -23.857545105630 LO= -541.874584347217 NL= 17.376266299343 EW= 181.761202232148 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11254 301 1 26 ---- TOTAL ENERGY FOR 11254 -TH ITER= -78.605020283100 edel = -0.119870D-06 : SOLVER = SUBMAT + RMM3 KI= 30.062685065560 HA= 257.933466958903 XC= -23.857594429773 LO= -541.881105239734 NL= 17.376325129796 EW= 181.761202232148 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11255 301 1 27 ---- TOTAL ENERGY FOR 11255 -TH ITER= -78.605020306826 edel = -0.237260D-07 : SOLVER = SUBMAT + RMM3 KI= 30.062628854466 HA= 257.931759346253 XC= -23.857571152587 LO= -541.879338761988 NL= 17.376299174880 EW= 181.761202232148 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11256 301 1 28 ---- TOTAL ENERGY FOR 11256 -TH ITER= -78.605020318913 edel = -0.120861D-07 : SOLVER = SUBMAT + RMM3 KI= 30.062653422850 HA= 257.932948711658 XC= -23.857579674901 LO= -541.880548646193 NL= 17.376303635525 EW= 181.761202232148 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11257 301 1 29 ---- TOTAL ENERGY FOR 11257 -TH ITER= -78.605020318448 edel = 0.464567D-09 : SOLVER = SUBMAT + RMM3 KI= 30.062650923837 HA= 257.932927432585 XC= -23.857578403281 LO= -541.880524355299 NL= 17.376301851562 EW= 181.761202232148 PC= 0.000000000000 EN= 0.000000000000 edeltb = 0.4646D-09 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 11257 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.282062 5.398434 12.046879 -0.000137 0.000000 0.001003 0.001012 !forc 2 11 9.867977 1.799478 32.548072 0.000137 0.000000 -0.001003 0.001012 !forc 3 2 8.397508 5.398434 10.631950 0.000016 0.000000 0.000924 0.000924 !forc 4 12 5.752531 1.799478 33.963002 -0.000016 0.000000 -0.000924 0.000924 !forc 5 4 10.455975 1.799478 9.131452 0.000018 0.000000 0.000802 0.000802 !forc 6 14 3.694064 5.398434 35.463499 -0.000018 0.000000 -0.000802 0.000802 !forc 7 13 10.347368 5.398434 35.287323 0.000008 0.000000 -0.000797 0.000797 !forc 8 3 3.802671 1.799478 9.307629 -0.000008 0.000000 0.000797 0.000797 !forc 9 5 0.062197 1.799478 6.854274 0.000007 0.000000 0.000492 0.000492 !forc 10 15 -0.131722 5.398434 37.761014 -0.000007 0.000000 -0.000492 0.000492 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 39459 newldg = 13139 Ewald sum = 0.181558190470D+03 << CPU Time Consumption -- TOP 10 Subroutines (11257) >> no id subroutine name time(sec) r(%) count no(2) 1 8 m_XC_cal_potential 0.03600 17.73 3 1 2 13 m_ES_WF_in_Rspace(1) 0.03200 15.76 42 2 3 15 m_ES_Vnonlocal_W 0.03200 15.76 8 3 4 11 betar_dot_Psi 0.02600 12.81 12 4 5 10 modified_gram_schmidt 0.01600 7.88 4 5 6 16 evolve_WFs_in_subspace 0.01500 7.39 2 6 7 26 m_Force_term_drv_of_flmt 0.01400 6.90 1 7 8 12 energy_eigen_values 0.01100 5.42 4 8 9 22 m_CD_softpart 0.00700 3.45 1 9 10 25 m_CD_mix_pulay 0.00100 0.49 1 10 Total cputime of ( 11257 )-th iteration 0.20300 / 2438.769 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11258 301 2 1 ---- TOTAL ENERGY FOR 11258 -TH ITER= -78.605046684213 edel = -0.263658D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.058888848670 HA= 257.729996649387 XC= -23.856028708029 LO= -541.471153497566 NL= 17.375059553114 EW= 181.558190470212 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines (11258) >> no id subroutine name time(sec) r(%) count no(2) 1 17 decide_correction_vector 0.05800 22.66 6 1 2 21 evolve_WFs_in_subspace 0.05800 22.66 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 17.19 54 3 4 20 prepare_Hloc_phi 0.04000 15.62 6 4 5 15 m_ES_Vnonlocal_W 0.03500 13.67 8 5 6 11 betar_dot_Psi 0.02500 9.77 10 6 7 8 m_XC_cal_potential 0.02300 8.98 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.86 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.30 6 9 10 22 m_CD_softpart 0.00800 3.12 1 10 Total cputime of ( 11258 )-th iteration 0.25600 / 2439.025 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11259 301 2 2 ---- TOTAL ENERGY FOR 11259 -TH ITER= -78.605046737648 edel = -0.534344D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.058792296074 HA= 257.721451136369 XC= -23.855997360411 LO= -541.462690053155 NL= 17.375206773262 EW= 181.558190470212 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11260 301 2 3 ---- TOTAL ENERGY FOR 11260 -TH ITER= -78.605046846752 edel = -0.109105D-06 : SOLVER = SUBMAT + RMM3 KI= 30.058860061027 HA= 257.723681736769 XC= -23.856025331873 LO= -541.465013129835 NL= 17.375259346947 EW= 181.558190470212 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 8 Subroutines (11260) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 21.29 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02900 18.71 36 2 3 8 m_XC_cal_potential 0.02400 15.48 2 3 4 11 betar_dot_Psi 0.02200 14.19 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.68 2 5 6 10 modified_gram_schmidt 0.01200 7.74 2 6 7 22 m_CD_softpart 0.00700 4.52 1 7 8 12 energy_eigen_values 0.00600 3.87 2 8 Total cputime of ( 11260 )-th iteration 0.15500 / 2439.437 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11261 301 2 4 ---- TOTAL ENERGY FOR 11261 -TH ITER= -78.605046928535 edel = -0.817822D-07 : SOLVER = SUBMAT + RMM3 KI= 30.058921091328 HA= 257.726429585773 XC= -23.856046921935 LO= -541.467828854668 NL= 17.375287700755 EW= 181.558190470212 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11262 301 2 5 ---- TOTAL ENERGY FOR 11262 -TH ITER= -78.605046987932 edel = -0.593978D-07 : SOLVER = SUBMAT + RMM3 KI= 30.059010442765 HA= 257.731386477264 XC= -23.856079943799 LO= -541.472905577866 NL= 17.375351143491 EW= 181.558190470212 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11263 301 2 6 ---- TOTAL ENERGY FOR 11263 -TH ITER= -78.605046990495 edel = -0.256217D-08 : SOLVER = SUBMAT + RMM3 KI= 30.059011502069 HA= 257.731407795869 XC= -23.856079502059 LO= -541.472930574878 NL= 17.375353318292 EW= 181.558190470212 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11264 301 2 7 ---- TOTAL ENERGY FOR 11264 -TH ITER= -78.605046990981 edel = -0.486295D-09 : SOLVER = SUBMAT + RMM3 KI= 30.059017545875 HA= 257.731608352232 XC= -23.856081265904 LO= -541.473142980206 NL= 17.375360886809 EW= 181.558190470212 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.4863D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.942998093921D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 11264 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.281583 5.398434 12.050390 -0.000099 0.000000 0.000938 0.000943 !forc 2 11 9.868456 1.799478 32.544561 0.000099 0.000000 -0.000938 0.000943 !forc 3 2 8.397563 5.398434 10.635183 -0.000028 0.000000 0.000890 0.000890 !forc 4 12 5.752475 1.799478 33.959768 0.000028 0.000000 -0.000890 0.000890 !forc 5 3 3.802642 1.799478 9.310419 0.000015 0.000000 0.000741 0.000741 !forc 6 13 10.347397 5.398434 35.284532 -0.000015 0.000000 -0.000741 0.000741 !forc 7 4 10.456037 1.799478 9.134260 0.000003 0.000000 0.000737 0.000737 !forc 8 14 3.694002 5.398434 35.460691 -0.000003 0.000000 -0.000737 0.000737 !forc 9 6 6.977630 1.799478 6.183102 0.000009 0.000000 0.000548 0.000548 !forc 10 16 7.172409 5.398434 38.411849 -0.000009 0.000000 -0.000548 0.000548 STRESS TENSOR KI 0.0043628677 -0.0000000000 0.0000094665 -0.0000000000 0.0043736914 0.0000000000 0.0000094665 0.0000000000 0.0044286949 STRESS TENSOR G1 -0.0004322430 0.0000000000 -0.0000046474 0.0000000000 -0.0004305464 -0.0000000000 -0.0000046474 -0.0000000000 -0.0004424066 STRESS TENSOR G2 0.0003063584 -0.0000000000 0.0000030810 -0.0000000000 0.0003062900 0.0000000000 0.0000030810 0.0000000000 0.0003124657 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014746462 0.0000000000 0.0000000000 0.0000000000 -0.0014746462 -0.0000000000 0.0000000000 -0.0000000000 -0.0014746462 STRESS TENSOR XC -0.0016005308 0.0000000000 -0.0000015664 0.0000000000 -0.0015989026 -0.0000000000 -0.0000015664 -0.0000000000 -0.0016045871 STRESS TENSOR LO -0.1140371790 0.0000000000 0.0010432745 0.0000000000 -0.1160026272 0.0000000000 0.0010432745 0.0000000000 0.1095009470 STRESS TENSOR HA 0.0548916195 -0.0000000000 -0.0003342893 -0.0000000000 0.0557131136 -0.0000000000 -0.0003342893 -0.0000000000 -0.0541642174 STRESS TENSOR NL 0.0053367681 -0.0000000000 -0.0000543105 -0.0000000000 0.0053399852 0.0000000000 -0.0000543105 0.0000000000 0.0053066423 STRESS TENSOR EW 0.0510518340 -0.0000000000 -0.0006627417 -0.0000000000 0.0521766749 -0.0000000000 -0.0006627417 -0.0000000000 -0.0634690643 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000053796 -0.0000000000 -0.0000001669 -0.0000000000 0.0000019354 -0.0000000000 -0.0000001669 -0.0000000000 -0.0000015846 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000053796 -0.0000000000 -0.0000001669 -0.0000000000 0.0000019354 -0.0000000000 -0.0000001669 -0.0000000000 -0.0000015846 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.28158335 5.39843390 12.05039019 0.3024264 0.7500000 0.2702334 !ion 2 8.39756346 5.39843390 10.63518300 0.5917309 0.7500000 0.2386450 !ion 3 3.80264201 1.79947797 9.31041902 0.2684442 0.2500000 0.2088046 !ion 4 10.45603730 1.79947797 9.13426000 0.7363302 0.2500000 0.2050695 !ion 5 0.06222024 1.79947797 6.85599661 0.0051270 0.2500000 0.1536716 !ion 6 6.97762981 1.79947797 6.18310237 0.4913850 0.2500000 0.1388111 !ion 7 -0.00028406 5.39843390 4.20881403 0.0004413 0.7500000 0.0943359 !ion 8 7.12195529 5.39843390 3.60784533 0.5012526 0.7500000 0.0810942 !ion 9 3.36450807 5.39843390 1.29303793 0.2367534 0.7500000 0.0290899 !ion 10 10.86527419 5.39843390 1.28116466 0.7642495 0.7500000 0.0290642 !ion 11 9.86845551 1.79947797 32.54456129 0.6975736 0.2500000 0.7297666 !ion 12 5.75247540 1.79947797 33.95976848 0.4082691 0.2500000 0.7613550 !ion 13 10.34739684 5.39843390 35.28453247 0.7315558 0.7500000 0.7911954 !ion 14 3.69400156 5.39843390 35.46069148 0.2636698 0.7500000 0.7949305 !ion 15 -0.13174540 5.39843390 37.75929120 -0.0051270 0.7500000 0.8463284 !ion 16 7.17240904 5.39843390 38.41184912 0.5086150 0.7500000 0.8611889 !ion 17 -0.06924109 1.79947797 40.40647378 -0.0004413 0.2500000 0.9056641 !ion 18 7.02808357 1.79947797 40.98710615 0.4987474 0.2500000 0.9189058 !ion 19 10.78553079 1.79947797 43.30191356 0.7632466 0.2500000 0.9709101 !ion 20 3.28476467 1.79947797 43.31378682 0.2357505 0.2500000 0.9709358 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.06121046 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.013502 0.023947 0.030986 0.078450 0.089826 0.106143 ik = 2 0.037241 0.049859 0.056547 0.106130 0.107488 0.137503 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.03300 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02500 36 3 4 11 betar_dot_Psi 0.02400 10 4 5 16 evolve_WFs_in_subspace 0.01500 2 5 6 26 m_Force_term_drv_of_flmt 0.01500 1 6 7 10 modified_gram_schmidt 0.01100 2 7 8 22 m_CD_softpart 0.00600 1 8 9 12 energy_eigen_values 0.00500 2 9 10 23 m_CD_hardpart 0.00100 1 10 11 28 m_Force_term_Elocal_and_Epc 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.302426 0.750000 0.270233 4.2816 5.3984 12.0504 1 1 1 !** 2 0.591731 0.750000 0.238645 8.3976 5.3984 10.6352 1 1 1 !** 3 0.268444 0.250000 0.208805 3.8026 1.7995 9.3104 1 1 1 !** 4 0.736330 0.250000 0.205069 10.4560 1.7995 9.1343 1 1 1 !** 5 0.005127 0.250000 0.153672 0.0622 1.7995 6.8560 1 1 1 !** 6 0.491385 0.250000 0.138811 6.9776 1.7995 6.1831 1 1 1 !** 7 0.000441 0.750000 0.094336 -0.0003 5.3984 4.2088 1 1 1 !** 8 0.501253 0.750000 0.081094 7.1220 5.3984 3.6078 1 1 1 !** 9 0.236753 0.750000 0.029090 3.3645 5.3984 1.2930 1 1 1 !** 10 0.764250 0.750000 0.029064 10.8653 5.3984 1.2812 1 1 1 !** 11 0.697574 0.250000 0.729767 9.8685 1.7995 32.5446 1 1 1 !** 12 0.408269 0.250000 0.761355 5.7525 1.7995 33.9598 1 1 1 !** 13 0.731556 0.750000 0.791195 10.3474 5.3984 35.2845 1 1 1 !** 14 0.263670 0.750000 0.794931 3.6940 5.3984 35.4607 1 1 1 !** 15 -0.005127 0.750000 0.846328 -0.1317 5.3984 37.7593 1 1 1 !** 16 0.508615 0.750000 0.861189 7.1724 5.3984 38.4118 1 1 1 !** 17 -0.000441 0.250000 0.905664 -0.0692 1.7995 40.4065 1 1 1 !** 18 0.498747 0.250000 0.918906 7.0281 1.7995 40.9871 1 1 1 !** 19 0.763247 0.250000 0.970910 10.7855 1.7995 43.3019 1 1 1 !** 20 0.235750 0.250000 0.970936 3.2848 1.7995 43.3138 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2195640108 -0.0000000000 -0.0203363349 b_vector -0.0000000000 7.1979118602 -0.0000000000 c_vector -0.0695251557 0.0000000000 44.6152878171 -- stress tensor obtained from iteration_unit_cell 301 -- 0.0000053796 -0.0000000000 -0.0000001669 -0.0000000000 0.0000019354 -0.0000000000 -0.0000001669 -0.0000000000 -0.0000015846 -- current cps and pos -- 4.2815833481 5.3984338951 12.0503901946 0.3024263869 0.7500000000 0.2702333892 8.3975634562 5.3984338951 10.6351830038 0.5917308915 0.7500000000 0.2386450287 3.8026420107 1.7994779650 9.3104190155 0.2684441788 0.2500000000 0.2088046193 10.4560372982 1.7994779650 9.1342600045 0.7363302263 0.2500000000 0.2050694887 0.0622202409 1.7994779650 6.8559966123 0.0051270405 0.2500000000 0.1536715600 6.9776298142 1.7994779650 6.1831023661 0.4913850150 0.2500000000 0.1388110587 -0.0002840627 5.3984338951 4.2088140341 0.0004412692 0.7500000000 0.0943358928 7.1219552860 5.3984338951 3.6078453323 0.5012525957 0.7500000000 0.0810941529 3.3645080668 5.3984338951 1.2930379270 0.2367534294 0.7500000000 0.0290898633 10.8652741854 5.3984338951 1.2811646611 0.7642495135 0.7500000000 0.0290641786 9.8684555070 1.7994779650 32.5445612876 0.6975736131 0.2500000000 0.7297666108 5.7524753988 1.7994779650 33.9597684784 0.4082691085 0.2500000000 0.7613549713 10.3473968444 5.3984338951 35.2845324667 0.7315558212 0.7500000000 0.7911953807 3.6940015568 5.3984338951 35.4606914777 0.2636697737 0.7500000000 0.7949305113 -0.1317453966 5.3984338951 37.7592912048 -0.0051270405 0.7500000000 0.8463284400 7.1724090408 5.3984338951 38.4118491161 0.5086149850 0.7500000000 0.8611889413 -0.0692410930 1.7994779650 40.4064737830 -0.0004412692 0.2500000000 0.9056641072 7.0280835691 1.7994779650 40.9871061499 0.4987474043 0.2500000000 0.9189058471 10.7855307883 1.7994779650 43.3019135552 0.7632465706 0.2500000000 0.9709101367 3.2847646697 1.7994779650 43.3137868211 0.2357504865 0.2500000000 0.9709358214 -- max. stress : 0.0000053796 -- -- force acting on the unit cell -- a_vector 0.0000764984 -0.0000000000 -0.0000023408 b_vector 0.0000000000 0.0000139311 0.0000000000 c_vector -0.0000078195 0.0000000000 -0.0000706840 !** WARNING dx dot dg is negative for history 3 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0006833244 -0.0000000000 -0.0000891500 b_vector 0.0000000000 0.0002480604 0.0000000000 c_vector -0.0002850649 -0.0000000000 -0.0060606752 max: 0.0060606752 -- new lattice -- a_vector 14.2188806864 -0.0000000000 -0.0204254849 b_vector -0.0000000000 7.1981599206 -0.0000000000 c_vector -0.0698102206 0.0000000000 44.6092271419 -- new cps and pos -- 4.2812996587 5.3986199404 12.0487254365 0.3024263869 0.7500000000 0.2702333892 8.3970910828 5.3986199404 10.6336839010 0.5917308915 0.7500000000 0.2386450287 3.8023990533 1.7995399801 9.3091295867 0.2684441788 0.2500000000 0.2088046193 10.4554756877 1.7995399801 9.1329515010 0.7363302263 0.2500000000 0.2050694887 0.0621729311 1.7995399801 6.8550648018 0.0051270405 0.2500000000 0.1536715600 6.9772544687 1.7995399801 6.1822172703 0.4913850150 0.2500000000 0.1388110587 -0.0003112561 5.3986199404 4.2082422556 0.0004412692 0.7500000000 0.0943358928 7.1215896508 5.3986199404 3.6073091603 0.5012525957 0.7500000000 0.0810941529 3.3643379949 5.3986199404 1.2928405162 0.2367534294 0.7500000000 0.0290898633 10.8647436699 5.3986199404 1.2809203797 0.7642495135 0.7500000000 0.0290641786 9.8677708071 1.7995399801 32.5400762204 0.6975736131 0.2500000000 0.7297666108 5.7519793830 1.7995399801 33.9551177560 0.4082691085 0.2500000000 0.7613549713 10.3466714125 5.3986199404 35.2796720703 0.7315558212 0.7500000000 0.7911953807 3.6935947781 5.3986199404 35.4558501559 0.2636697737 0.7500000000 0.7949305113 -0.1319831516 5.3986199404 37.7541623401 -0.0051270405 0.7500000000 0.8463284400 7.1718159971 5.3986199404 38.4065843866 0.5086149850 0.7500000000 0.8611889413 -0.0694989645 1.7995399801 40.4009848863 -0.0004412692 0.2500000000 0.9056641072 7.0274808150 1.7995399801 40.9814924967 0.4987474043 0.2500000000 0.9189058471 10.7847324709 1.7995399801 43.2959611407 0.7632465706 0.2500000000 0.9709101367 3.2843267959 1.7995399801 43.3078812772 0.2357504865 0.2500000000 0.9709358214 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4419 0.0000 0.0002 14.2189 -0.0000 -0.0698 0.0000 0.8729 0.0000 -0.0000 7.1982 0.0000 0.0007 -0.0000 0.1408 -0.0204 -0.0000 44.6092 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.21890 a2= 7.19816 a3= 44.60928 a.u. a = 90.00000 b = 90.17197 g = 90.00000 deg. axis angle 19.59710 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4419 0.0000 0.0002 14.2189 -0.0000 -0.0698 0.0000 0.8729 0.0000 -0.0000 7.1982 0.0000 0.0007 -0.0000 0.1408 -0.0204 -0.0000 44.6092 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.281299659 5.398619940 12.048725437 0.000000000 2 8.397091083 5.398619940 10.633683901 0.000000000 3 3.802399053 1.799539980 9.309129587 0.000000000 4 10.455475688 1.799539980 9.132951501 0.000000000 5 0.062172931 1.799539980 6.855064802 0.000000000 6 6.977254469 1.799539980 6.182217270 0.000000000 7 -0.000311256 5.398619940 4.208242256 0.000000000 8 7.121589651 5.398619940 3.607309160 0.000000000 9 3.364337995 5.398619940 1.292840516 0.000000000 10 10.864743670 5.398619940 1.280920380 0.000000000 11 9.867770807 1.799539980 32.540076220 0.000000000 12 5.751979383 1.799539980 33.955117756 0.000000000 13 10.346671412 5.398619940 35.279672070 0.000000000 14 3.693594778 5.398619940 35.455850156 0.000000000 15 -0.131983152 5.398619940 37.754162340 0.000000000 16 7.171815997 5.398619940 38.406584387 0.000000000 17 -0.069498965 1.799539980 40.400984886 0.000000000 18 7.027480815 1.799539980 40.981492497 0.000000000 19 10.784732471 1.799539980 43.295961141 0.000000000 20 3.284326796 1.799539980 43.307881277 0.000000000 === Symmetrized internal coordinates === 1 0.302426387 0.750000000 0.270233389 2 0.591730892 0.750000000 0.238645029 3 0.268444179 0.250000000 0.208804619 4 0.736330226 0.250000000 0.205069489 5 0.005127040 0.250000000 0.153671560 6 0.491385015 0.250000000 0.138811059 7 0.000441269 0.750000000 0.094335893 8 0.501252596 0.750000000 0.081094153 9 0.236753429 0.750000000 0.029089863 10 0.764249513 0.750000000 0.029064179 11 0.697573613 0.250000000 0.729766611 12 0.408269108 0.250000000 0.761354971 13 0.731555821 0.750000000 0.791195381 14 0.263669774 0.750000000 0.794930511 15 -0.005127040 0.750000000 0.846328440 16 0.508614985 0.750000000 0.861188941 17 -0.000441269 0.250000000 0.905664107 18 0.498747404 0.250000000 0.918905847 19 0.763246571 0.250000000 0.970910137 20 0.235750487 0.250000000 0.970935821 === Lattice parameters === a ,b ,c = 14.21889536 7.19815992 44.60928177 Bohr alpha,beta,gamma = 90.00000000 90.17196927 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 3.5991 0.0000 1.0000 0.0000 0.5000 -0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 3.5991 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 57 KNXP,KNYP,KNZP = 19 10 57 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 57 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 4951 39447 39447 !pwBS kgp_reduced = 39447 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 39447 !kgp = 39447 !kgp_reduced = 39447 !|| ista_kngp, iend_kngp = 1, 1973, mp_kngp = 1973, kngp = 39447 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 767 n_rGpv = 19 10 57 mmdim = 38 20 114 !pwBS: g_list size = 38 20 114 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 202321024 259468672 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 257412928 257273280 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1104 -0.3273 0.0703 -0.2500 -0.3750 0.5000 0.5000 2 -0.1104 -0.1091 0.0703 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 4960 4960 6147 !# JJT(=sum(iba)) = 9872 MEAN GRV = 3.99871476 !# pwbs kg_gamma = 0 ! iba( 1) = 4912, nbase( 4912, 1) = 6147 ! iba( 2) = 4960, nbase( 4960, 2) = 5577 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 1973, mp_kgpm = 1973, kgpm = 39447 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4912 <> !|| ik = 2 iba( 2) = 4960 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002091217258 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2091217258D-02 alf = 2.166667 aamin = 13.000000 ! kg = 39447 newldg = 13131 Ewald sum = 0.181521770962D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.83100 1 1 2 8 m_XC_cal_potential 0.08900 4 2 3 15 m_ES_Vnonlocal_W 0.03300 8 3 4 13 m_ES_WF_in_Rspace(1) 0.03000 42 4 5 11 betar_dot_Psi 0.02800 12 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 16 evolve_WFs_in_subspace 0.01500 2 7 8 26 m_Force_term_drv_of_flmt 0.01500 1 8 9 10 modified_gram_schmidt 0.01400 4 9 10 4 m_PP_local_part 0.01300 1 10 11 12 energy_eigen_values 0.01100 4 11 12 22 m_CD_softpart 0.00600 1 12 13 23 m_CD_hardpart 0.00100 1 13 14 28 m_Force_term_Elocal_and_Epc 0.00100 1 14 15 30 m_CD_wd_chgq 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 11265 302 1 1 ---- TOTAL ENERGY FOR 11265 -TH ITER= -49.820365208635 edel = 0.287847D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.034341785879 HA= 197.563132474067 XC= -22.041432602268 LO= -475.567959767076 NL= 17.669781938958 EW= 181.521770961834 PC= 0.000000000000 EN= -0.000000000029 PHYSICALLY CORRECT ENERGY = -49.820365208621 ### Warning(4202): Number of <> = 1143, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines (11265) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05700 22.27 6 1 2 17 decide_correction_vector 0.05400 21.09 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04100 16.02 54 3 4 15 m_ES_Vnonlocal_W 0.04000 15.62 8 4 5 20 prepare_Hloc_phi 0.04000 15.62 6 5 6 11 betar_dot_Psi 0.02800 10.94 10 6 7 8 m_XC_cal_potential 0.02300 8.98 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.08 2 8 9 22 m_CD_softpart 0.00800 3.12 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.73 6 10 Total cputime of ( 11265 )-th iteration 0.25600 / 2441.347 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11266 302 1 2 ---- TOTAL ENERGY FOR 11266 -TH ITER= -75.802363460743 edel = -0.259820D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.728710154054 HA= 280.382232779868 XC= -24.251480891404 LO= -566.787505666371 NL= 20.604492290017 EW= 181.521770961834 PC= 0.000000000000 EN= -0.000583088742 PHYSICALLY CORRECT ENERGY = -75.802071916372 ### Warning(4202): Number of <> = 26, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11267 302 1 3 ---- TOTAL ENERGY FOR 11267 -TH ITER= -77.718030516378 edel = -0.191567D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.692009386033 HA= 275.261592204616 XC= -24.383662104337 LO= -561.427995891596 NL= 19.618254927071 EW= 181.521770961834 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11268 302 1 4 ---- TOTAL ENERGY FOR 11268 -TH ITER= -78.217135521300 edel = -0.499105D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.224876060991 HA= 270.922023336008 XC= -24.278645876623 LO= -556.509384153614 NL= 18.902224150104 EW= 181.521770961834 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11269 302 1 5 ---- TOTAL ENERGY FOR 11269 -TH ITER= -78.445804591444 edel = -0.228669D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.365802915836 HA= 267.321024379589 XC= -23.974168189811 LO= -551.341413083700 NL= 17.661178424808 EW= 181.521770961834 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11270 302 1 6 ---- TOTAL ENERGY FOR 11270 -TH ITER= -78.472529277909 edel = -0.267247D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.335191524541 HA= 266.676608042096 XC= -23.961465329105 LO= -550.635178678127 NL= 17.590544200853 EW= 181.521770961834 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11271 302 1 7 ---- TOTAL ENERGY FOR 11271 -TH ITER= -78.518779653845 edel = -0.462504D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.331665965037 HA= 265.018700500780 XC= -23.959983039102 LO= -548.932156869213 NL= 17.501222826819 EW= 181.521770961834 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11272 302 1 8 ---- TOTAL ENERGY FOR 11272 -TH ITER= -78.537482271988 edel = -0.187026D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.275195840370 HA= 264.199114214050 XC= -23.939561982416 LO= -548.042239318790 NL= 17.448238012964 EW= 181.521770961834 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 558, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11273 302 1 9 ---- TOTAL ENERGY FOR 11273 -TH ITER= -78.583792621868 edel = -0.463103D-01 : SOLVER = SUBMAT + RMM3 KI= 30.174766885990 HA= 261.125320822874 XC= -23.902048536426 LO= -544.920143430573 NL= 17.416540674434 EW= 181.521770961834 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1572, (node 0) = 0 << CPU Time Consumption -- TOP 8 Subroutines (11273) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.48 8 1 2 11 betar_dot_Psi 0.03000 19.11 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02600 16.56 36 3 4 8 m_XC_cal_potential 0.02400 15.29 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.28 2 5 6 22 m_CD_softpart 0.00700 4.46 1 6 7 12 energy_eigen_values 0.00400 2.55 2 7 8 10 modified_gram_schmidt 0.00200 1.27 2 8 Total cputime of ( 11273 )-th iteration 0.15700 / 2443.303 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11274 302 1 10 ---- TOTAL ENERGY FOR 11274 -TH ITER= -78.594198367020 edel = -0.104057D-01 : SOLVER = SUBMAT + RMM3 KI= 30.125900019023 HA= 259.750610817610 XC= -23.884320334853 LO= -543.505901013402 NL= 17.397741182768 EW= 181.521770961834 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 210, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11275 302 1 11 ---- TOTAL ENERGY FOR 11275 -TH ITER= -78.592814980840 edel = 0.138339D-02 : SOLVER = SUBMAT + RMM3 KI= 30.148543373506 HA= 260.414345503071 XC= -23.891591716831 LO= -544.198888044850 NL= 17.413004942429 EW= 181.521770961834 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2249, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11276 302 1 12 ---- TOTAL ENERGY FOR 11276 -TH ITER= -78.594784948374 edel = -0.196997D-02 : SOLVER = SUBMAT + RMM3 KI= 30.149716245073 HA= 259.924258557786 XC= -23.890905584765 LO= -543.715188294314 NL= 17.415563166012 EW= 181.521770961834 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3155, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11277 302 1 13 ---- TOTAL ENERGY FOR 11277 -TH ITER= -78.602608855938 edel = -0.782391D-02 : SOLVER = SUBMAT + RMM3 KI= 30.116822358758 HA= 258.699285543549 XC= -23.877887263868 LO= -542.469789949710 NL= 17.407189493498 EW= 181.521770961834 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3853, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11278 302 1 14 ---- TOTAL ENERGY FOR 11278 -TH ITER= -78.604484736782 edel = -0.187588D-02 : SOLVER = SUBMAT + RMM3 KI= 30.088072440023 HA= 257.832743703939 XC= -23.866095641444 LO= -541.571737719047 NL= 17.390761517913 EW= 181.521770961834 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2311, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11279 302 1 15 ---- TOTAL ENERGY FOR 11279 -TH ITER= -78.604734851691 edel = -0.250115D-03 : SOLVER = SUBMAT + RMM3 KI= 30.057277697456 HA= 257.505324584503 XC= -23.855053874620 LO= -541.201893214210 NL= 17.367838993346 EW= 181.521770961834 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1782, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11280 302 1 16 ---- TOTAL ENERGY FOR 11280 -TH ITER= -78.604724865261 edel = 0.998643D-05 : SOLVER = SUBMAT + RMM3 KI= 30.054423969363 HA= 257.448172693466 XC= -23.854344464464 LO= -541.145573421508 NL= 17.370825396048 EW= 181.521770961834 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11281 302 1 17 ---- TOTAL ENERGY FOR 11281 -TH ITER= -78.604995434910 edel = -0.270570D-03 : SOLVER = SUBMAT + RMM3 KI= 30.062363353294 HA= 257.720576035029 XC= -23.857614562677 LO= -541.427803622774 NL= 17.375712400383 EW= 181.521770961834 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11282 302 1 18 ---- TOTAL ENERGY FOR 11282 -TH ITER= -78.604998873024 edel = -0.343811D-05 : SOLVER = SUBMAT + RMM3 KI= 30.063134289392 HA= 257.786453927521 XC= -23.857904238803 LO= -541.494929558243 NL= 17.376475745275 EW= 181.521770961834 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11283 302 1 19 ---- TOTAL ENERGY FOR 11283 -TH ITER= -78.605012474236 edel = -0.136012D-04 : SOLVER = SUBMAT + RMM3 KI= 30.062522963303 HA= 257.765432150000 XC= -23.857544026215 LO= -541.474053428156 NL= 17.376858904997 EW= 181.521770961834 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11284 302 1 20 ---- TOTAL ENERGY FOR 11284 -TH ITER= -78.605020513718 edel = -0.803948D-05 : SOLVER = SUBMAT + RMM3 KI= 30.061778564637 HA= 257.733421623230 XC= -23.857218163785 LO= -541.441258270459 NL= 17.376484770826 EW= 181.521770961834 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11285 302 1 21 ---- TOTAL ENERGY FOR 11285 -TH ITER= -78.605023651666 edel = -0.313795D-05 : SOLVER = SUBMAT + RMM3 KI= 30.060882665247 HA= 257.701900204206 XC= -23.856858182695 LO= -541.408649785048 NL= 17.375930484789 EW= 181.521770961834 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11286 302 1 22 ---- TOTAL ENERGY FOR 11286 -TH ITER= -78.605023883868 edel = -0.232202D-06 : SOLVER = SUBMAT + RMM3 KI= 30.060610661050 HA= 257.689795551132 XC= -23.856751659626 LO= -541.396298207299 NL= 17.375848809040 EW= 181.521770961834 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11287 302 1 23 ---- TOTAL ENERGY FOR 11287 -TH ITER= -78.605024075117 edel = -0.191249D-06 : SOLVER = SUBMAT + RMM3 KI= 30.060450298317 HA= 257.685712738965 XC= -23.856686150637 LO= -541.392014787102 NL= 17.375742863506 EW= 181.521770961834 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11288 302 1 24 ---- TOTAL ENERGY FOR 11288 -TH ITER= -78.605024425668 edel = -0.350551D-06 : SOLVER = SUBMAT + RMM3 KI= 30.060679480330 HA= 257.691645489030 XC= -23.856779943315 LO= -541.398223570048 NL= 17.375883156501 EW= 181.521770961834 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines (11288) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 24.54 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02800 17.18 36 2 3 11 betar_dot_Psi 0.02800 17.18 10 3 4 8 m_XC_cal_potential 0.02400 14.72 2 4 5 16 evolve_WFs_in_subspace 0.01300 7.98 2 5 6 10 modified_gram_schmidt 0.00800 4.91 2 6 7 22 m_CD_softpart 0.00700 4.29 1 7 8 12 energy_eigen_values 0.00500 3.07 2 8 9 25 m_CD_mix_pulay 0.00100 0.61 1 9 Total cputime of ( 11288 )-th iteration 0.16300 / 2445.665 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11289 302 1 25 ---- TOTAL ENERGY FOR 11289 -TH ITER= -78.605024527206 edel = -0.101538D-06 : SOLVER = SUBMAT + RMM3 KI= 30.060675369067 HA= 257.692388313491 XC= -23.856776950226 LO= -541.398951737622 NL= 17.375869516250 EW= 181.521770961834 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines (11289) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.48 8 1 2 11 betar_dot_Psi 0.03000 19.11 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 17.20 36 3 4 8 m_XC_cal_potential 0.02400 15.29 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.28 2 5 6 22 m_CD_softpart 0.00700 4.46 1 6 7 12 energy_eigen_values 0.00400 2.55 2 7 8 10 modified_gram_schmidt 0.00200 1.27 2 8 9 25 m_CD_mix_pulay 0.00100 0.64 1 9 Total cputime of ( 11289 )-th iteration 0.15700 / 2445.821 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11290 302 1 26 ---- TOTAL ENERGY FOR 11290 -TH ITER= -78.605024625639 edel = -0.984325D-07 : SOLVER = SUBMAT + RMM3 KI= 30.060795574489 HA= 257.698889954160 XC= -23.856823779025 LO= -541.405583770906 NL= 17.375926433808 EW= 181.521770961834 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11291 302 1 27 ---- TOTAL ENERGY FOR 11291 -TH ITER= -78.605024647117 edel = -0.214784D-07 : SOLVER = SUBMAT + RMM3 KI= 30.060733294319 HA= 257.697062956276 XC= -23.856798446924 LO= -541.403691837376 NL= 17.375898424753 EW= 181.521770961834 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11292 302 1 28 ---- TOTAL ENERGY FOR 11292 -TH ITER= -78.605024658697 edel = -0.115798D-07 : SOLVER = SUBMAT + RMM3 KI= 30.060738367084 HA= 257.697348365940 XC= -23.856799475357 LO= -541.403980153440 NL= 17.375897275243 EW= 181.521770961834 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11293 302 1 29 ---- TOTAL ENERGY FOR 11293 -TH ITER= -78.605024664725 edel = -0.602846D-08 : SOLVER = SUBMAT + RMM3 KI= 30.060747383635 HA= 257.697737625551 XC= -23.856802560315 LO= -541.404377664208 NL= 17.375899588778 EW= 181.521770961834 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11294 302 1 30 ---- TOTAL ENERGY FOR 11294 -TH ITER= -78.605024667733 edel = -0.300776D-08 : SOLVER = SUBMAT + RMM3 KI= 30.060725723553 HA= 257.697139007740 XC= -23.856793948152 LO= -541.403754462366 NL= 17.375888049659 EW= 181.521770961834 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11295 302 1 31 ---- TOTAL ENERGY FOR 11295 -TH ITER= -78.605024676581 edel = -0.884779D-08 : SOLVER = SUBMAT + RMM3 KI= 30.060723768904 HA= 257.697127740278 XC= -23.856793000546 LO= -541.403742272260 NL= 17.375888125209 EW= 181.521770961834 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11296 302 1 32 ---- TOTAL ENERGY FOR 11296 -TH ITER= -78.605024670432 edel = 0.614841D-08 : SOLVER = SUBMAT + RMM3 KI= 30.060722679212 HA= 257.697059834234 XC= -23.856792456848 LO= -541.403674710796 NL= 17.375889021931 EW= 181.521770961834 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11297 302 1 33 ---- TOTAL ENERGY FOR 11297 -TH ITER= -78.605024677919 edel = -0.748655D-08 : SOLVER = SUBMAT + RMM3 KI= 30.060724118720 HA= 257.697093897776 XC= -23.856792822191 LO= -541.403709845949 NL= 17.375889011891 EW= 181.521770961834 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11298 302 1 34 ---- TOTAL ENERGY FOR 11298 -TH ITER= -78.605024678138 edel = -0.218691D-09 : SOLVER = SUBMAT + RMM3 KI= 30.060722602769 HA= 257.697083266110 XC= -23.856792236474 LO= -541.403697163229 NL= 17.375887890852 EW= 181.521770961834 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.2187D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.968513745634D-03 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 11298 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.281300 5.398620 12.048725 -0.000109 0.000000 0.000962 0.000969 !forc 2 11 9.867771 1.799540 32.540076 0.000109 0.000000 -0.000962 0.000969 !forc 3 2 8.397091 5.398620 10.633684 -0.000013 0.000000 0.000905 0.000905 !forc 4 12 5.751979 1.799540 33.955118 0.000013 0.000000 -0.000905 0.000905 !forc 5 3 3.802399 1.799540 9.309130 0.000005 0.000000 0.000767 0.000767 !forc 6 13 10.346671 5.398620 35.279672 -0.000005 0.000000 -0.000767 0.000767 !forc 7 4 10.455476 1.799540 9.132952 0.000007 0.000000 0.000766 0.000766 !forc 8 14 3.693595 5.398620 35.455850 -0.000007 0.000000 -0.000766 0.000766 !forc 9 6 6.977254 1.799540 6.182217 0.000012 0.000000 0.000524 0.000525 !forc 10 16 7.171816 5.398620 38.406584 -0.000012 0.000000 -0.000524 0.000525 STRESS TENSOR KI 0.0043637786 -0.0000000000 0.0000094991 -0.0000000000 0.0043744089 0.0000000000 0.0000094991 0.0000000000 0.0044297813 STRESS TENSOR G1 -0.0004322923 0.0000000000 -0.0000046475 0.0000000000 -0.0004305958 -0.0000000000 -0.0000046475 -0.0000000000 -0.0004424734 STRESS TENSOR G2 0.0003063954 -0.0000000000 0.0000030810 -0.0000000000 0.0003063277 0.0000000000 0.0000030810 0.0000000000 0.0003125147 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014749208 0.0000000000 -0.0000000000 0.0000000000 -0.0014749208 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014749208 STRESS TENSOR XC -0.0016008177 0.0000000000 -0.0000015665 0.0000000000 -0.0015991889 -0.0000000000 -0.0000015665 -0.0000000000 -0.0016048794 STRESS TENSOR LO -0.1140404513 0.0000000000 0.0010445634 0.0000000000 -0.1160048607 -0.0000000000 0.0010445634 -0.0000000000 0.1095034243 STRESS TENSOR HA 0.0548925488 -0.0000000000 -0.0003349546 -0.0000000000 0.0557138680 0.0000000000 -0.0003349546 0.0000000000 -0.0541648964 STRESS TENSOR NL 0.0053378545 -0.0000000000 -0.0000542619 -0.0000000000 0.0053408600 0.0000000000 -0.0000542619 0.0000000000 0.0053075839 STRESS TENSOR EW 0.0510527850 -0.0000000000 -0.0006634099 -0.0000000000 0.0521768374 0.0000000000 -0.0006634099 0.0000000000 -0.0634722114 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000056979 -0.0000000000 -0.0000001303 -0.0000000000 0.0000019248 -0.0000000000 -0.0000001303 -0.0000000000 -0.0000011978 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000056979 -0.0000000000 -0.0000001303 -0.0000000000 0.0000019248 -0.0000000000 -0.0000001303 -0.0000000000 -0.0000011978 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.28129966 5.39861994 12.04872544 0.3024264 0.7500000 0.2702334 !ion 2 8.39709108 5.39861994 10.63368390 0.5917309 0.7500000 0.2386450 !ion 3 3.80239905 1.79953998 9.30912959 0.2684442 0.2500000 0.2088046 !ion 4 10.45547569 1.79953998 9.13295150 0.7363302 0.2500000 0.2050695 !ion 5 0.06217293 1.79953998 6.85506480 0.0051270 0.2500000 0.1536716 !ion 6 6.97725447 1.79953998 6.18221727 0.4913850 0.2500000 0.1388111 !ion 7 -0.00031126 5.39861994 4.20824226 0.0004413 0.7500000 0.0943359 !ion 8 7.12158965 5.39861994 3.60730916 0.5012526 0.7500000 0.0810942 !ion 9 3.36433799 5.39861994 1.29284052 0.2367534 0.7500000 0.0290899 !ion 10 10.86474367 5.39861994 1.28092038 0.7642495 0.7500000 0.0290642 !ion 11 9.86777081 1.79953998 32.54007622 0.6975736 0.2500000 0.7297666 !ion 12 5.75197938 1.79953998 33.95511776 0.4082691 0.2500000 0.7613550 !ion 13 10.34667141 5.39861994 35.27967207 0.7315558 0.7500000 0.7911954 !ion 14 3.69359478 5.39861994 35.45585016 0.2636698 0.7500000 0.7949305 !ion 15 -0.13198315 5.39861994 37.75416234 -0.0051270 0.7500000 0.8463284 !ion 16 7.17181600 5.39861994 38.40658439 0.5086150 0.7500000 0.8611889 !ion 17 -0.06949896 1.79953998 40.40098489 -0.0004413 0.2500000 0.9056641 !ion 18 7.02748082 1.79953998 40.98149250 0.4987474 0.2500000 0.9189058 !ion 19 10.78473247 1.79953998 43.29596114 0.7632466 0.2500000 0.9709101 !ion 20 3.28432680 1.79953998 43.30788128 0.2357505 0.2500000 0.9709358 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.06127456 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.013526 0.023982 0.031026 0.078484 0.089868 0.106182 ik = 2 0.037276 0.049900 0.056586 0.106161 0.107511 0.137541 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.04000 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 36 3 4 11 betar_dot_Psi 0.02800 10 4 5 26 m_Force_term_drv_of_flmt 0.01500 1 5 6 16 evolve_WFs_in_subspace 0.01300 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00600 2 8 9 25 m_CD_mix_pulay 0.00200 1 9 10 10 modified_gram_schmidt 0.00200 2 10 11 23 m_CD_hardpart 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.302426 0.750000 0.270233 4.2813 5.3986 12.0487 1 1 1 !** 2 0.591731 0.750000 0.238645 8.3971 5.3986 10.6337 1 1 1 !** 3 0.268444 0.250000 0.208805 3.8024 1.7995 9.3091 1 1 1 !** 4 0.736330 0.250000 0.205069 10.4555 1.7995 9.1330 1 1 1 !** 5 0.005127 0.250000 0.153672 0.0622 1.7995 6.8551 1 1 1 !** 6 0.491385 0.250000 0.138811 6.9773 1.7995 6.1822 1 1 1 !** 7 0.000441 0.750000 0.094336 -0.0003 5.3986 4.2082 1 1 1 !** 8 0.501253 0.750000 0.081094 7.1216 5.3986 3.6073 1 1 1 !** 9 0.236753 0.750000 0.029090 3.3643 5.3986 1.2928 1 1 1 !** 10 0.764250 0.750000 0.029064 10.8647 5.3986 1.2809 1 1 1 !** 11 0.697574 0.250000 0.729767 9.8678 1.7995 32.5401 1 1 1 !** 12 0.408269 0.250000 0.761355 5.7520 1.7995 33.9551 1 1 1 !** 13 0.731556 0.750000 0.791195 10.3467 5.3986 35.2797 1 1 1 !** 14 0.263670 0.750000 0.794931 3.6936 5.3986 35.4559 1 1 1 !** 15 -0.005127 0.750000 0.846328 -0.1320 5.3986 37.7542 1 1 1 !** 16 0.508615 0.750000 0.861189 7.1718 5.3986 38.4066 1 1 1 !** 17 -0.000441 0.250000 0.905664 -0.0695 1.7995 40.4010 1 1 1 !** 18 0.498747 0.250000 0.918906 7.0275 1.7995 40.9815 1 1 1 !** 19 0.763247 0.250000 0.970910 10.7847 1.7995 43.2960 1 1 1 !** 20 0.235750 0.250000 0.970936 3.2843 1.7995 43.3079 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2188806864 -0.0000000000 -0.0204254849 b_vector -0.0000000000 7.1981599206 -0.0000000000 c_vector -0.0698102206 0.0000000000 44.6092271419 -- stress tensor obtained from iteration_unit_cell 302 -- 0.0000056979 -0.0000000000 -0.0000001303 -0.0000000000 0.0000019248 -0.0000000000 -0.0000001303 -0.0000000000 -0.0000011978 -- current cps and pos -- 4.2812996587 5.3986199404 12.0487254365 0.3024263869 0.7500000000 0.2702333892 8.3970910828 5.3986199404 10.6336839010 0.5917308915 0.7500000000 0.2386450287 3.8023990533 1.7995399801 9.3091295867 0.2684441788 0.2500000000 0.2088046193 10.4554756877 1.7995399801 9.1329515010 0.7363302263 0.2500000000 0.2050694887 0.0621729311 1.7995399801 6.8550648018 0.0051270405 0.2500000000 0.1536715600 6.9772544687 1.7995399801 6.1822172703 0.4913850150 0.2500000000 0.1388110587 -0.0003112561 5.3986199404 4.2082422556 0.0004412692 0.7500000000 0.0943358928 7.1215896508 5.3986199404 3.6073091603 0.5012525957 0.7500000000 0.0810941529 3.3643379949 5.3986199404 1.2928405162 0.2367534294 0.7500000000 0.0290898633 10.8647436699 5.3986199404 1.2809203797 0.7642495135 0.7500000000 0.0290641786 9.8677708071 1.7995399801 32.5400762204 0.6975736131 0.2500000000 0.7297666108 5.7519793830 1.7995399801 33.9551177560 0.4082691085 0.2500000000 0.7613549713 10.3466714125 5.3986199404 35.2796720703 0.7315558212 0.7500000000 0.7911953807 3.6935947781 5.3986199404 35.4558501559 0.2636697737 0.7500000000 0.7949305113 -0.1319831516 5.3986199404 37.7541623401 -0.0051270405 0.7500000000 0.8463284400 7.1718159971 5.3986199404 38.4065843866 0.5086149850 0.7500000000 0.8611889413 -0.0694989645 1.7995399801 40.4009848863 -0.0004412692 0.2500000000 0.9056641072 7.0274808150 1.7995399801 40.9814924967 0.4987474043 0.2500000000 0.9189058471 10.7847324709 1.7995399801 43.2959611407 0.7632465706 0.2500000000 0.9709101367 3.2843267959 1.7995399801 43.3078812772 0.2357504865 0.2500000000 0.9709358214 -- max. stress : 0.0000056979 -- -- force acting on the unit cell -- a_vector 0.0000810210 -0.0000000000 -0.0000018288 b_vector 0.0000000000 0.0000138551 0.0000000000 c_vector -0.0000062120 0.0000000000 -0.0000534234 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 5 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0003956806 -0.0000000000 -0.0000667984 b_vector 0.0000000000 0.0001972362 0.0000000000 c_vector -0.0002140454 -0.0000000000 -0.0044581715 max: 0.0044581715 -- new lattice -- a_vector 14.2184850058 -0.0000000000 -0.0204922833 b_vector -0.0000000000 7.1983571568 -0.0000000000 c_vector -0.0700242660 0.0000000000 44.6047689704 -- new cps and pos -- 4.2811221523 5.3987678676 12.0475004881 0.3024263869 0.7500000000 0.2702333892 8.3968058655 5.3987678676 10.6325804538 0.5917308915 0.7500000000 0.2386450287 3.8022481415 1.7995892892 9.3081807682 0.2684441788 0.2500000000 0.2088046193 10.4551404420 1.7995892892 9.1319880804 0.7363302263 0.2500000000 0.2050694887 0.0621380097 1.7995892892 6.8543793651 0.0051270405 0.2500000000 0.1536715600 6.9770303253 1.7995892892 6.1815656031 0.4913850150 0.2500000000 0.1388110587 -0.0003316228 5.3987678676 4.2078216605 0.0004412692 0.7500000000 0.0943358928 7.1213739570 5.3987678676 3.6069141458 0.5012525957 0.7500000000 0.0810941529 3.3642380896 5.3987678676 1.2926950139 0.2367534294 0.7500000000 0.0290898633 10.8644350501 5.3987678676 1.2807397560 0.7642495135 0.7500000000 0.0290641786 9.8673385876 1.7995892892 32.5367761990 0.6975736131 0.2500000000 0.7297666108 5.7516548743 1.7995892892 33.9516962332 0.4082691085 0.2500000000 0.7613549713 10.3462125983 5.3987678676 35.2760959188 0.7315558212 0.7500000000 0.7911953807 3.6933202978 5.3987678676 35.4522886066 0.2636697737 0.7500000000 0.7949305113 -0.1321622757 5.3987678676 37.7503896053 -0.0051270405 0.7500000000 0.8463284400 7.1714304145 5.3987678676 38.4027110840 0.5086149850 0.7500000000 0.8611889413 -0.0696926432 1.7995892892 40.3969473099 -0.0004412692 0.2500000000 0.9056641072 7.0270867828 1.7995892892 40.9773625413 0.4987474043 0.2500000000 0.9189058471 10.7842226502 1.7995892892 43.2915816732 0.7632465706 0.2500000000 0.9709101367 3.2840256897 1.7995892892 43.3035369311 0.2357504865 0.2500000000 0.9709358214 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4419 0.0000 0.0002 14.2185 -0.0000 -0.0700 0.0000 0.8729 0.0000 -0.0000 7.1984 0.0000 0.0007 -0.0000 0.1409 -0.0205 -0.0000 44.6048 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.21850 a2= 7.19836 a3= 44.60482 a.u. a = 90.00000 b = 90.17252 g = 90.00000 deg. axis angle 19.59842 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4419 0.0000 0.0002 14.2185 -0.0000 -0.0700 0.0000 0.8729 0.0000 -0.0000 7.1984 0.0000 0.0007 -0.0000 0.1409 -0.0205 -0.0000 44.6048 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.281122152 5.398767868 12.047500488 0.000000000 2 8.396805865 5.398767868 10.632580454 0.000000000 3 3.802248142 1.799589289 9.308180768 0.000000000 4 10.455140442 1.799589289 9.131988080 0.000000000 5 0.062138010 1.799589289 6.854379365 0.000000000 6 6.977030325 1.799589289 6.181565603 0.000000000 7 -0.000331623 5.398767868 4.207821661 0.000000000 8 7.121373957 5.398767868 3.606914146 0.000000000 9 3.364238090 5.398767868 1.292695014 0.000000000 10 10.864435050 5.398767868 1.280739756 0.000000000 11 9.867338588 1.799589289 32.536776199 0.000000000 12 5.751654874 1.799589289 33.951696233 0.000000000 13 10.346212598 5.398767868 35.276095919 0.000000000 14 3.693320298 5.398767868 35.452288607 0.000000000 15 -0.132162276 5.398767868 37.750389605 0.000000000 16 7.171430414 5.398767868 38.402711084 0.000000000 17 -0.069692643 1.799589289 40.396947310 0.000000000 18 7.027086783 1.799589289 40.977362541 0.000000000 19 10.784222650 1.799589289 43.291581673 0.000000000 20 3.284025690 1.799589289 43.303536931 0.000000000 === Symmetrized internal coordinates === 1 0.302426387 0.750000000 0.270233389 2 0.591730892 0.750000000 0.238645029 3 0.268444179 0.250000000 0.208804619 4 0.736330226 0.250000000 0.205069489 5 0.005127040 0.250000000 0.153671560 6 0.491385015 0.250000000 0.138811059 7 0.000441269 0.750000000 0.094335893 8 0.501252596 0.750000000 0.081094153 9 0.236753429 0.750000000 0.029089863 10 0.764249513 0.750000000 0.029064179 11 0.697573613 0.250000000 0.729766611 12 0.408269108 0.250000000 0.761354971 13 0.731555821 0.750000000 0.791195381 14 0.263669774 0.750000000 0.794930511 15 -0.005127040 0.750000000 0.846328440 16 0.508614985 0.750000000 0.861188941 17 -0.000441269 0.250000000 0.905664107 18 0.498747404 0.250000000 0.918905847 19 0.763246571 0.250000000 0.970910137 20 0.235750487 0.250000000 0.970935821 === Lattice parameters === a ,b ,c = 14.21849977 7.19835716 44.60482394 Bohr alpha,beta,gamma = 90.00000000 90.17252464 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 -0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 3.5992 0.0000 1.0000 0.0000 0.5000 -0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 3.5992 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 57 KNXP,KNYP,KNZP = 19 10 57 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 57 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 4951 39447 39447 !pwBS kgp_reduced = 39447 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 39447 !kgp = 39447 !kgp_reduced = 39447 !|| ista_kngp, iend_kngp = 1, 1973, mp_kngp = 1973, kngp = 39447 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 767 n_rGpv = 19 10 57 mmdim = 38 20 114 !pwBS: g_list size = 38 20 114 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 257273408 257418112 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 257410112 257410240 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1104 -0.3273 0.0703 -0.2500 -0.3750 0.5000 0.5000 2 -0.1104 -0.1091 0.0703 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 4960 4960 6147 !# JJT(=sum(iba)) = 9872 MEAN GRV = 3.99892630 !# pwbs kg_gamma = 0 ! iba( 1) = 4912, nbase( 4912, 1) = 6147 ! iba( 2) = 4960, nbase( 4960, 2) = 5577 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 1973, mp_kgpm = 1973, kgpm = 39447 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4912 <> !|| ik = 2 iba( 2) = 4960 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002091427196 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2091427196D-02 alf = 2.166667 aamin = 13.000000 ! kg = 39447 newldg = 13131 Ewald sum = 0.181492738036D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 16 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.83100 1 1 2 8 m_XC_cal_potential 0.08700 4 2 3 15 m_ES_Vnonlocal_W 0.04000 8 3 4 11 betar_dot_Psi 0.03400 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03300 42 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01500 1 7 8 16 evolve_WFs_in_subspace 0.01300 2 8 9 4 m_PP_local_part 0.01300 1 9 10 12 energy_eigen_values 0.01200 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00500 4 12 13 25 m_CD_mix_pulay 0.00200 1 13 14 6 m_IS_structure_factor 0.00100 1 14 15 23 m_CD_hardpart 0.00100 1 15 16 30 m_CD_wd_chgq 0.00100 1 16 <> ---- iteration(total, unitcell, ionic, elelctronic) = 11299 303 1 1 ---- TOTAL ENERGY FOR 11299 -TH ITER= -49.914033423651 edel = 0.286910D+02 : SOLVER = SUBMAT + PKOSUGI KI= 50.987456305102 HA= 197.695154675245 XC= -22.042322224580 LO= -475.684682372653 NL= 17.637622397878 EW= 181.492738035736 PC= 0.000000000000 EN= -0.000000240378 PHYSICALLY CORRECT ENERGY = -49.914033303462 ### Warning(4202): Number of <> = 955, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines (11299) >> no id subroutine name time(sec) r(%) count no(2) 1 17 decide_correction_vector 0.05600 21.79 6 1 2 21 evolve_WFs_in_subspace 0.05600 21.79 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 17.12 54 3 4 20 prepare_Hloc_phi 0.04100 15.95 6 4 5 15 m_ES_Vnonlocal_W 0.04000 15.56 8 5 6 11 betar_dot_Psi 0.03000 11.67 10 6 7 8 m_XC_cal_potential 0.02400 9.34 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.06 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00800 3.11 6 9 10 22 m_CD_softpart 0.00700 2.72 1 10 Total cputime of ( 11299 )-th iteration 0.25700 / 2448.536 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11300 303 1 2 ---- TOTAL ENERGY FOR 11300 -TH ITER= -75.837140835378 edel = -0.259231D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.772401177074 HA= 279.799780382807 XC= -24.266824077133 LO= -566.213527623704 NL= 20.578291269843 EW= 181.492738035736 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 17, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11301 303 1 3 ---- TOTAL ENERGY FOR 11301 -TH ITER= -77.742237052538 edel = -0.190510D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.693008203687 HA= 274.972989027661 XC= -24.389316542733 LO= -561.133719516835 NL= 19.622063739945 EW= 181.492738035736 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11302 303 1 4 ---- TOTAL ENERGY FOR 11302 -TH ITER= -78.210897050481 edel = -0.468660D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.222635969300 HA= 271.164144112357 XC= -24.279636179569 LO= -556.710982972518 NL= 18.900203984213 EW= 181.492738035736 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11303 303 1 5 ---- TOTAL ENERGY FOR 11303 -TH ITER= -78.443987986481 edel = -0.233091D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.362596915319 HA= 267.370255810574 XC= -23.973295274579 LO= -551.351050867358 NL= 17.654767393826 EW= 181.492738035736 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11304 303 1 6 ---- TOTAL ENERGY FOR 11304 -TH ITER= -78.472501548603 edel = -0.285136D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.338682515055 HA= 266.659978217350 XC= -23.962705708450 LO= -550.593875190899 NL= 17.592680582606 EW= 181.492738035736 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11305 303 1 7 ---- TOTAL ENERGY FOR 11305 -TH ITER= -78.520154136519 edel = -0.476526D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.333774305527 HA= 264.935573957955 XC= -23.961026856099 LO= -548.824897783744 NL= 17.503684204106 EW= 181.492738035736 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11306 303 1 8 ---- TOTAL ENERGY FOR 11306 -TH ITER= -78.536167733542 edel = -0.160136D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.288568716229 HA= 264.234421884858 XC= -23.944489885155 LO= -548.066824531423 NL= 17.459418046212 EW= 181.492738035736 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 409, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11307 303 1 9 ---- TOTAL ENERGY FOR 11307 -TH ITER= -78.580828240401 edel = -0.446605D-01 : SOLVER = SUBMAT + RMM3 KI= 30.185524377669 HA= 261.395954423060 XC= -23.905522302748 LO= -545.173787877841 NL= 17.424265103722 EW= 181.492738035736 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1547, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines (11307) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03800 24.05 8 1 2 11 betar_dot_Psi 0.03100 19.62 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 17.72 36 3 4 8 m_XC_cal_potential 0.02400 15.19 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.23 2 5 6 22 m_CD_softpart 0.00700 4.43 1 6 7 12 energy_eigen_values 0.00500 3.16 2 7 8 10 modified_gram_schmidt 0.00200 1.27 2 8 9 25 m_CD_mix_pulay 0.00100 0.63 1 9 Total cputime of ( 11307 )-th iteration 0.15800 / 2450.503 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11308 303 1 10 ---- TOTAL ENERGY FOR 11308 -TH ITER= -78.592314822284 edel = -0.114866D-01 : SOLVER = SUBMAT + RMM3 KI= 30.134100011324 HA= 260.006464128726 XC= -23.886867087529 LO= -543.741418291751 NL= 17.402668381210 EW= 181.492738035736 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 409, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines (11308) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 23.81 8 1 2 8 m_XC_cal_potential 0.03000 17.86 2 2 3 11 betar_dot_Psi 0.03000 17.86 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02900 17.26 36 4 5 16 evolve_WFs_in_subspace 0.01300 7.74 2 5 6 22 m_CD_softpart 0.00800 4.76 1 6 7 12 energy_eigen_values 0.00600 3.57 2 7 8 10 modified_gram_schmidt 0.00200 1.19 2 8 9 9 m_ESlhxc_potential 0.00100 0.60 1 9 10 23 m_CD_hardpart 0.00100 0.60 1 10 Total cputime of ( 11308 )-th iteration 0.16800 / 2450.671 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11309 303 1 11 ---- TOTAL ENERGY FOR 11309 -TH ITER= -78.593088150264 edel = -0.773328D-03 : SOLVER = SUBMAT + RMM3 KI= 30.145842664290 HA= 260.323873816268 XC= -23.890949168733 LO= -544.075049521187 NL= 17.410456023362 EW= 181.492738035736 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2420, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines (11309) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03900 24.84 8 1 2 11 betar_dot_Psi 0.03000 19.11 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 17.83 36 3 4 8 m_XC_cal_potential 0.02400 15.29 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.28 2 5 6 22 m_CD_softpart 0.00700 4.46 1 6 7 12 energy_eigen_values 0.00600 3.82 2 7 8 10 modified_gram_schmidt 0.00200 1.27 2 8 9 25 m_CD_mix_pulay 0.00100 0.64 1 9 Total cputime of ( 11309 )-th iteration 0.15700 / 2450.828 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11310 303 1 12 ---- TOTAL ENERGY FOR 11310 -TH ITER= -78.593457939670 edel = -0.369789D-03 : SOLVER = SUBMAT + RMM3 KI= 30.155066193494 HA= 259.858419844113 XC= -23.893106019180 LO= -543.622481330536 NL= 17.415905336704 EW= 181.492738035736 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3381, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11311 303 1 13 ---- TOTAL ENERGY FOR 11311 -TH ITER= -78.602308819434 edel = -0.885088D-02 : SOLVER = SUBMAT + RMM3 KI= 30.119643779305 HA= 258.555358865649 XC= -23.879032083318 LO= -542.297184448292 NL= 17.406167031487 EW= 181.492738035736 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3917, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11312 303 1 14 ---- TOTAL ENERGY FOR 11312 -TH ITER= -78.604084662640 edel = -0.177584D-02 : SOLVER = SUBMAT + RMM3 KI= 30.080786647866 HA= 257.374023956333 XC= -23.863089895015 LO= -541.076213674438 NL= 17.387670266877 EW= 181.492738035736 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2840, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11313 303 1 15 ---- TOTAL ENERGY FOR 11313 -TH ITER= -78.604578773123 edel = -0.494110D-03 : SOLVER = SUBMAT + RMM3 KI= 30.057801933875 HA= 257.310385472793 XC= -23.855282724259 LO= -540.977798124695 NL= 17.367576633426 EW= 181.492738035736 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1516, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11314 303 1 16 ---- TOTAL ENERGY FOR 11314 -TH ITER= -78.604766804127 edel = -0.188031D-03 : SOLVER = SUBMAT + RMM3 KI= 30.056965509147 HA= 257.457346072682 XC= -23.855195664817 LO= -541.128558648897 NL= 17.371937892021 EW= 181.492738035736 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11315 303 1 17 ---- TOTAL ENERGY FOR 11315 -TH ITER= -78.604994767517 edel = -0.227963D-03 : SOLVER = SUBMAT + RMM3 KI= 30.064065575116 HA= 257.729086194663 XC= -23.858322650855 LO= -541.408594645362 NL= 17.376032723184 EW= 181.492738035736 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11316 303 1 18 ---- TOTAL ENERGY FOR 11316 -TH ITER= -78.604976227125 edel = 0.185404D-04 : SOLVER = SUBMAT + RMM3 KI= 30.065396794601 HA= 257.808252613744 XC= -23.858794648297 LO= -541.489713312071 NL= 17.377144289162 EW= 181.492738035736 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11317 303 1 19 ---- TOTAL ENERGY FOR 11317 -TH ITER= -78.605004904996 edel = -0.286779D-04 : SOLVER = SUBMAT + RMM3 KI= 30.063877456232 HA= 257.762719263131 XC= -23.858089869255 LO= -541.443033488080 NL= 17.376783697240 EW= 181.492738035736 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11318 303 1 20 ---- TOTAL ENERGY FOR 11318 -TH ITER= -78.605020036231 edel = -0.151312D-04 : SOLVER = SUBMAT + RMM3 KI= 30.062908597243 HA= 257.708417408933 XC= -23.857664773447 LO= -541.387996850567 NL= 17.376577545871 EW= 181.492738035736 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11319 303 1 21 ---- TOTAL ENERGY FOR 11319 -TH ITER= -78.605023714113 edel = -0.367788D-05 : SOLVER = SUBMAT + RMM3 KI= 30.062065336200 HA= 257.671724347016 XC= -23.857330531678 LO= -541.350362557906 NL= 17.376141656518 EW= 181.492738035736 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11320 303 1 22 ---- TOTAL ENERGY FOR 11320 -TH ITER= -78.605023863637 edel = -0.149524D-06 : SOLVER = SUBMAT + RMM3 KI= 30.061723561892 HA= 257.658971280310 XC= -23.857191499274 LO= -541.337264128927 NL= 17.375998886626 EW= 181.492738035736 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11321 303 1 23 ---- TOTAL ENERGY FOR 11321 -TH ITER= -78.605024148208 edel = -0.284571D-06 : SOLVER = SUBMAT + RMM3 KI= 30.061709585840 HA= 257.658951176586 XC= -23.857190742368 LO= -541.337225092855 NL= 17.375992888852 EW= 181.492738035736 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11322 303 1 24 ---- TOTAL ENERGY FOR 11322 -TH ITER= -78.605024385114 edel = -0.236906D-06 : SOLVER = SUBMAT + RMM3 KI= 30.061805125641 HA= 257.661766798002 XC= -23.857231549185 LO= -541.340166530947 NL= 17.376063735640 EW= 181.492738035736 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11323 303 1 25 ---- TOTAL ENERGY FOR 11323 -TH ITER= -78.605024586842 edel = -0.201728D-06 : SOLVER = SUBMAT + RMM3 KI= 30.061943634743 HA= 257.669168874747 XC= -23.857285041146 LO= -541.347723243345 NL= 17.376133152423 EW= 181.492738035736 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11324 303 1 26 ---- TOTAL ENERGY FOR 11324 -TH ITER= -78.605024626558 edel = -0.397160D-07 : SOLVER = SUBMAT + RMM3 KI= 30.061953439327 HA= 257.670574068855 XC= -23.857288730730 LO= -541.349136106207 NL= 17.376134666461 EW= 181.492738035736 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11325 303 1 27 ---- TOTAL ENERGY FOR 11325 -TH ITER= -78.605024646617 edel = -0.200592D-07 : SOLVER = SUBMAT + RMM3 KI= 30.061927824150 HA= 257.669346861595 XC= -23.857278120506 LO= -541.347880476538 NL= 17.376121228946 EW= 181.492738035736 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11326 303 1 28 ---- TOTAL ENERGY FOR 11326 -TH ITER= -78.605024648927 edel = -0.230966D-08 : SOLVER = SUBMAT + RMM3 KI= 30.061945742223 HA= 257.670373091299 XC= -23.857284896039 LO= -541.348926329086 NL= 17.376129706940 EW= 181.492738035736 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11327 303 1 29 ---- TOTAL ENERGY FOR 11327 -TH ITER= -78.605024662896 edel = -0.139691D-07 : SOLVER = SUBMAT + RMM3 KI= 30.061917483663 HA= 257.669321076252 XC= -23.857273666890 LO= -541.347842972795 NL= 17.376115381138 EW= 181.492738035736 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11328 303 1 30 ---- TOTAL ENERGY FOR 11328 -TH ITER= -78.605024665155 edel = -0.225954D-08 : SOLVER = SUBMAT + RMM3 KI= 30.061913735877 HA= 257.669367135056 XC= -23.857272113496 LO= -541.347885346665 NL= 17.376113888336 EW= 181.492738035736 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11329 303 1 31 ---- TOTAL ENERGY FOR 11329 -TH ITER= -78.605024669991 edel = -0.483604D-08 : SOLVER = SUBMAT + RMM3 KI= 30.061914804792 HA= 257.669364259468 XC= -23.857272484970 LO= -541.347885485220 NL= 17.376116200203 EW= 181.492738035736 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11330 303 1 32 ---- TOTAL ENERGY FOR 11330 -TH ITER= -78.605024670670 edel = -0.678781D-09 : SOLVER = SUBMAT + RMM3 KI= 30.061908533863 HA= 257.669130987935 XC= -23.857269798129 LO= -541.347645343326 NL= 17.376112913251 EW= 181.492738035736 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.6788D-09 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 11330 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.281122 5.398768 12.047500 -0.000111 0.000000 0.000977 0.000983 !forc 2 11 9.867339 1.799589 32.536776 0.000111 0.000000 -0.000977 0.000983 !forc 3 2 8.396806 5.398768 10.632580 -0.000005 0.000000 0.000914 0.000914 !forc 4 12 5.751655 1.799589 33.951696 0.000005 0.000000 -0.000914 0.000914 !forc 5 4 10.455140 1.799589 9.131988 0.000009 0.000000 0.000788 0.000788 !forc 6 14 3.693320 5.398768 35.452289 -0.000009 0.000000 -0.000788 0.000788 !forc 7 13 10.346213 5.398768 35.276096 0.000001 0.000000 -0.000783 0.000783 !forc 8 3 3.802248 1.799589 9.308181 -0.000001 0.000000 0.000783 0.000783 !forc 9 6 6.977030 1.799589 6.181566 0.000014 0.000000 0.000511 0.000511 !forc 10 16 7.171430 5.398768 38.402711 -0.000014 0.000000 -0.000511 0.000511 STRESS TENSOR KI 0.0043643828 0.0000000000 0.0000095173 0.0000000000 0.0043748895 -0.0000000000 0.0000095173 -0.0000000000 0.0044305380 STRESS TENSOR G1 -0.0004323265 -0.0000000000 -0.0000046470 -0.0000000000 -0.0004306303 0.0000000000 -0.0000046470 0.0000000000 -0.0004425209 STRESS TENSOR G2 0.0003064204 0.0000000000 0.0000030806 0.0000000000 0.0003063533 -0.0000000000 0.0000030806 -0.0000000000 0.0003125489 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014751036 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014751036 0.0000000000 -0.0000000000 0.0000000000 -0.0014751036 STRESS TENSOR XC -0.0016010097 -0.0000000000 -0.0000015664 -0.0000000000 -0.0015993806 0.0000000000 -0.0000015664 0.0000000000 -0.0016050756 STRESS TENSOR LO -0.1140406144 -0.0000000000 0.0010455293 -0.0000000000 -0.1160043581 0.0000000000 0.0010455293 0.0000000000 0.1095031861 STRESS TENSOR HA 0.0548921271 0.0000000000 -0.0003354449 0.0000000000 0.0557133331 -0.0000000000 -0.0003354449 -0.0000000000 -0.0541644210 STRESS TENSOR NL 0.0053385836 0.0000000000 -0.0000542562 0.0000000000 0.0053414761 -0.0000000000 -0.0000542562 -0.0000000000 0.0053082239 STRESS TENSOR EW 0.0510524374 0.0000000000 -0.0006638944 0.0000000000 0.0521759671 -0.0000000000 -0.0006638944 -0.0000000000 -0.0634733617 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000059067 0.0000000000 -0.0000001152 0.0000000000 0.0000019271 0.0000000000 -0.0000001152 0.0000000000 -0.0000009104 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000059067 0.0000000000 -0.0000001152 0.0000000000 0.0000019271 0.0000000000 -0.0000001152 0.0000000000 -0.0000009104 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.28112215 5.39876787 12.04750049 0.3024264 0.7500000 0.2702334 !ion 2 8.39680587 5.39876787 10.63258045 0.5917309 0.7500000 0.2386450 !ion 3 3.80224814 1.79958929 9.30818077 0.2684442 0.2500000 0.2088046 !ion 4 10.45514044 1.79958929 9.13198808 0.7363302 0.2500000 0.2050695 !ion 5 0.06213801 1.79958929 6.85437937 0.0051270 0.2500000 0.1536716 !ion 6 6.97703033 1.79958929 6.18156560 0.4913850 0.2500000 0.1388111 !ion 7 -0.00033162 5.39876787 4.20782166 0.0004413 0.7500000 0.0943359 !ion 8 7.12137396 5.39876787 3.60691415 0.5012526 0.7500000 0.0810942 !ion 9 3.36423809 5.39876787 1.29269501 0.2367534 0.7500000 0.0290899 !ion 10 10.86443505 5.39876787 1.28073976 0.7642495 0.7500000 0.0290642 !ion 11 9.86733859 1.79958929 32.53677620 0.6975736 0.2500000 0.7297666 !ion 12 5.75165487 1.79958929 33.95169623 0.4082691 0.2500000 0.7613550 !ion 13 10.34621260 5.39876787 35.27609592 0.7315558 0.7500000 0.7911954 !ion 14 3.69332030 5.39876787 35.45228861 0.2636698 0.7500000 0.7949305 !ion 15 -0.13216228 5.39876787 37.75038961 -0.0051270 0.7500000 0.8463284 !ion 16 7.17143041 5.39876787 38.40271108 0.5086150 0.7500000 0.8611889 !ion 17 -0.06969264 1.79958929 40.39694731 -0.0004413 0.2500000 0.9056641 !ion 18 7.02708678 1.79958929 40.97736254 0.4987474 0.2500000 0.9189058 !ion 19 10.78422265 1.79958929 43.29158167 0.7632466 0.2500000 0.9709101 !ion 20 3.28402569 1.79958929 43.30353693 0.2357505 0.2500000 0.9709358 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.06137569 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.013543 0.024007 0.031055 0.078508 0.089898 0.106209 ik = 2 0.037300 0.049929 0.056614 0.106182 0.107527 0.137565 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 13 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.08500 3 1 2 15 m_ES_Vnonlocal_W 0.03800 8 2 3 11 betar_dot_Psi 0.03200 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02700 36 4 5 26 m_Force_term_drv_of_flmt 0.01500 1 5 6 16 evolve_WFs_in_subspace 0.01300 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00400 2 8 9 10 modified_gram_schmidt 0.00300 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 23 m_CD_hardpart 0.00100 1 11 12 28 m_Force_term_Elocal_and_Epc 0.00100 1 12 13 30 m_CD_wd_chgq 0.00100 1 13 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.302426 0.750000 0.270233 4.2811 5.3988 12.0475 1 1 1 !** 2 0.591731 0.750000 0.238645 8.3968 5.3988 10.6326 1 1 1 !** 3 0.268444 0.250000 0.208805 3.8022 1.7996 9.3082 1 1 1 !** 4 0.736330 0.250000 0.205069 10.4551 1.7996 9.1320 1 1 1 !** 5 0.005127 0.250000 0.153672 0.0621 1.7996 6.8544 1 1 1 !** 6 0.491385 0.250000 0.138811 6.9770 1.7996 6.1816 1 1 1 !** 7 0.000441 0.750000 0.094336 -0.0003 5.3988 4.2078 1 1 1 !** 8 0.501253 0.750000 0.081094 7.1214 5.3988 3.6069 1 1 1 !** 9 0.236753 0.750000 0.029090 3.3642 5.3988 1.2927 1 1 1 !** 10 0.764250 0.750000 0.029064 10.8644 5.3988 1.2807 1 1 1 !** 11 0.697574 0.250000 0.729767 9.8673 1.7996 32.5368 1 1 1 !** 12 0.408269 0.250000 0.761355 5.7517 1.7996 33.9517 1 1 1 !** 13 0.731556 0.750000 0.791195 10.3462 5.3988 35.2761 1 1 1 !** 14 0.263670 0.750000 0.794931 3.6933 5.3988 35.4523 1 1 1 !** 15 -0.005127 0.750000 0.846328 -0.1322 5.3988 37.7504 1 1 1 !** 16 0.508615 0.750000 0.861189 7.1714 5.3988 38.4027 1 1 1 !** 17 -0.000441 0.250000 0.905664 -0.0697 1.7996 40.3969 1 1 1 !** 18 0.498747 0.250000 0.918906 7.0271 1.7996 40.9774 1 1 1 !** 19 0.763247 0.250000 0.970910 10.7842 1.7996 43.2916 1 1 1 !** 20 0.235750 0.250000 0.970936 3.2840 1.7996 43.3035 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2184850058 -0.0000000000 -0.0204922833 b_vector -0.0000000000 7.1983571568 -0.0000000000 c_vector -0.0700242660 0.0000000000 44.6047689704 -- stress tensor obtained from iteration_unit_cell 303 -- 0.0000059067 0.0000000000 -0.0000001152 0.0000000000 0.0000019271 0.0000000000 -0.0000001152 0.0000000000 -0.0000009104 -- current cps and pos -- 4.2811221523 5.3987678676 12.0475004881 0.3024263869 0.7500000000 0.2702333892 8.3968058655 5.3987678676 10.6325804538 0.5917308915 0.7500000000 0.2386450287 3.8022481415 1.7995892892 9.3081807682 0.2684441788 0.2500000000 0.2088046193 10.4551404420 1.7995892892 9.1319880804 0.7363302263 0.2500000000 0.2050694887 0.0621380097 1.7995892892 6.8543793651 0.0051270405 0.2500000000 0.1536715600 6.9770303253 1.7995892892 6.1815656031 0.4913850150 0.2500000000 0.1388110587 -0.0003316228 5.3987678676 4.2078216605 0.0004412692 0.7500000000 0.0943358928 7.1213739570 5.3987678676 3.6069141458 0.5012525957 0.7500000000 0.0810941529 3.3642380896 5.3987678676 1.2926950139 0.2367534294 0.7500000000 0.0290898633 10.8644350501 5.3987678676 1.2807397560 0.7642495135 0.7500000000 0.0290641786 9.8673385876 1.7995892892 32.5367761990 0.6975736131 0.2500000000 0.7297666108 5.7516548743 1.7995892892 33.9516962332 0.4082691085 0.2500000000 0.7613549713 10.3462125983 5.3987678676 35.2760959188 0.7315558212 0.7500000000 0.7911953807 3.6933202978 5.3987678676 35.4522886066 0.2636697737 0.7500000000 0.7949305113 -0.1321622757 5.3987678676 37.7503896053 -0.0051270405 0.7500000000 0.8463284400 7.1714304145 5.3987678676 38.4027110840 0.5086149850 0.7500000000 0.8611889413 -0.0696926432 1.7995892892 40.3969473099 -0.0004412692 0.2500000000 0.9056641072 7.0270867828 1.7995892892 40.9773625413 0.4987474043 0.2500000000 0.9189058471 10.7842226502 1.7995892892 43.2915816732 0.7632465706 0.2500000000 0.9709101367 3.2840256897 1.7995892892 43.3035369311 0.2357504865 0.2500000000 0.9709358214 -- max. stress : 0.0000059067 -- -- force acting on the unit cell -- a_vector 0.0000839873 -0.0000000000 -0.0000016196 b_vector 0.0000000000 0.0000138719 0.0000000000 c_vector -0.0000055530 0.0000000000 -0.0000405996 !** WARNING dx dot dg is negative for history 4 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0001759764 -0.0000000000 -0.0000522088 b_vector 0.0000000000 0.0001669048 0.0000000000 c_vector -0.0001677979 -0.0000000000 -0.0033782878 max: 0.0033782878 -- new lattice -- a_vector 14.2183090294 -0.0000000000 -0.0205444921 b_vector -0.0000000000 7.1985240616 -0.0000000000 c_vector -0.0701920639 0.0000000000 44.6013906826 -- new cps and pos -- 4.2810235878 5.3988930462 12.0465717726 0.3024263869 0.7500000000 0.2702333892 8.3966616907 5.3988930462 10.6317433487 0.5917308915 0.7500000000 0.2386450287 3.8021658647 1.7996310154 9.3074613510 0.2684441788 0.2500000000 0.2088046193 10.4549764550 1.7996310154 9.1312568537 0.7363302263 0.2500000000 0.2050694887 0.0621113217 1.7996310154 6.8538599507 0.0051270405 0.2500000000 0.1536715600 6.9769205610 1.7996310154 6.1810710048 0.4913850150 0.2500000000 0.1388110587 -0.0003475298 5.3988930462 4.2075029437 0.0004412692 0.7500000000 0.0943358928 7.1212721410 5.3988930462 3.6066140166 0.5012525957 0.7500000000 0.0810941529 3.3641915453 5.3988930462 1.2925843793 0.2367534294 0.7500000000 0.0290898633 10.8642956833 5.3988930462 1.2806016683 0.7642495135 0.7500000000 0.0290641786 9.8670933778 1.7996310154 32.5342744178 0.6975736131 0.2500000000 0.7297666108 5.7514552749 1.7996310154 33.9491028418 0.4082691085 0.2500000000 0.7613549713 10.3459511008 5.3988930462 35.2733848394 0.7315558212 0.7500000000 0.7911953807 3.6931405105 5.3988930462 35.4495893367 0.2636697737 0.7500000000 0.7949305113 -0.1323033856 5.3988930462 37.7475307319 -0.0051270405 0.7500000000 0.8463284400 7.1711964046 5.3988930462 38.3997751857 0.5086149850 0.7500000000 0.8611889413 -0.0698445340 1.7996310154 40.3938877389 -0.0004412692 0.2500000000 0.9056641072 7.0268448246 1.7996310154 40.9742321738 0.4987474043 0.2500000000 0.9189058471 10.7839254202 1.7996310154 43.2882618111 0.7632465706 0.2500000000 0.9709101367 3.2838212822 1.7996310154 43.3002445222 0.2357504865 0.2500000000 0.9709358214 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4419 0.0000 0.0002 14.2183 -0.0000 -0.0702 0.0000 0.8728 0.0000 -0.0000 7.1985 0.0000 0.0007 -0.0000 0.1409 -0.0205 -0.0000 44.6014 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.21832 a2= 7.19852 a3= 44.60145 a.u. a = 90.00000 b = 90.17296 g = 90.00000 deg. axis angle 19.59955 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4419 0.0000 0.0002 14.2183 -0.0000 -0.0702 0.0000 0.8728 0.0000 -0.0000 7.1985 0.0000 0.0007 -0.0000 0.1409 -0.0205 -0.0000 44.6014 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.281023588 5.398893046 12.046571773 0.000000000 2 8.396661691 5.398893046 10.631743349 0.000000000 3 3.802165865 1.799631015 9.307461351 0.000000000 4 10.454976455 1.799631015 9.131256854 0.000000000 5 0.062111322 1.799631015 6.853859951 0.000000000 6 6.976920561 1.799631015 6.181071005 0.000000000 7 -0.000347530 5.398893046 4.207502944 0.000000000 8 7.121272141 5.398893046 3.606614017 0.000000000 9 3.364191545 5.398893046 1.292584379 0.000000000 10 10.864295683 5.398893046 1.280601668 0.000000000 11 9.867093378 1.799631015 32.534274418 0.000000000 12 5.751455275 1.799631015 33.949102842 0.000000000 13 10.345951101 5.398893046 35.273384839 0.000000000 14 3.693140511 5.398893046 35.449589337 0.000000000 15 -0.132303386 5.398893046 37.747530732 0.000000000 16 7.171196405 5.398893046 38.399775186 0.000000000 17 -0.069844534 1.799631015 40.393887739 0.000000000 18 7.026844825 1.799631015 40.974232174 0.000000000 19 10.783925420 1.799631015 43.288261811 0.000000000 20 3.283821282 1.799631015 43.300244522 0.000000000 === Symmetrized internal coordinates === 1 0.302426387 0.750000000 0.270233389 2 0.591730892 0.750000000 0.238645029 3 0.268444179 0.250000000 0.208804619 4 0.736330226 0.250000000 0.205069489 5 0.005127040 0.250000000 0.153671560 6 0.491385015 0.250000000 0.138811059 7 0.000441269 0.750000000 0.094335893 8 0.501252596 0.750000000 0.081094153 9 0.236753429 0.750000000 0.029089863 10 0.764249513 0.750000000 0.029064179 11 0.697573613 0.250000000 0.729766611 12 0.408269108 0.250000000 0.761354971 13 0.731555821 0.750000000 0.791195381 14 0.263669774 0.750000000 0.794930511 15 -0.005127040 0.750000000 0.846328440 16 0.508614985 0.750000000 0.861188941 17 -0.000441269 0.250000000 0.905664107 18 0.498747404 0.250000000 0.918905847 19 0.763246571 0.250000000 0.970910137 20 0.235750487 0.250000000 0.970935821 === Lattice parameters === a ,b ,c = 14.21832387 7.19852406 44.60144592 Bohr alpha,beta,gamma = 90.00000000 90.17295842 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 3.5993 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 3.5993 -0.0000 -1.0000 -0.0000 0.5000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 57 KNXP,KNYP,KNZP = 19 10 57 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 57 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 4951 39441 39441 !pwBS kgp_reduced = 39441 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 39441 !kgp = 39441 !kgp_reduced = 39441 !|| ista_kngp, iend_kngp = 1, 1973, mp_kngp = 1973, kngp = 39441 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 767 n_rGpv = 19 10 57 mmdim = 38 20 114 !pwBS: g_list size = 38 20 114 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 154994752 154980480 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 259468480 152505984 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1104 -0.3273 0.0703 -0.2500 -0.3750 0.5000 0.5000 2 -0.1104 -0.1091 0.0703 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 4960 4960 6145 !# JJT(=sum(iba)) = 9872 MEAN GRV = 3.99907845 !# pwbs kg_gamma = 0 ! iba( 1) = 4912, nbase( 4912, 1) = 6145 ! iba( 2) = 4960, nbase( 4960, 2) = 5571 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 1973, mp_kgpm = 1973, kgpm = 39441 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4912 <> !|| ik = 2 iba( 2) = 4960 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002091563024 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2091563024D-02 alf = 2.166667 aamin = 13.000000 ! kg = 39441 newldg = 13131 Ewald sum = 0.181468129530D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 16 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.83200 1 1 2 8 m_XC_cal_potential 0.09700 4 2 3 15 m_ES_Vnonlocal_W 0.03800 8 3 4 11 betar_dot_Psi 0.03600 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03100 42 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01500 1 7 8 16 evolve_WFs_in_subspace 0.01300 2 8 9 4 m_PP_local_part 0.01300 1 9 10 12 energy_eigen_values 0.00900 4 10 11 10 modified_gram_schmidt 0.00700 4 11 12 22 m_CD_softpart 0.00700 1 12 13 25 m_CD_mix_pulay 0.00100 1 13 14 23 m_CD_hardpart 0.00100 1 14 15 28 m_Force_term_Elocal_and_Epc 0.00100 1 15 16 30 m_CD_wd_chgq 0.00100 1 16 <> ---- iteration(total, unitcell, ionic, elelctronic) = 11331 304 1 1 ---- TOTAL ENERGY FOR 11331 -TH ITER= -49.960130990914 edel = 0.286449D+02 : SOLVER = SUBMAT + PKOSUGI KI= 50.973406413296 HA= 197.817793925660 XC= -22.045874098654 LO= -475.800177874518 NL= 17.626591113236 EW= 181.468129530065 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 916, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines (11331) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06200 24.31 6 1 2 17 decide_correction_vector 0.05400 21.18 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04100 16.08 54 3 4 20 prepare_Hloc_phi 0.04000 15.69 6 4 5 15 m_ES_Vnonlocal_W 0.03400 13.33 8 5 6 8 m_XC_cal_potential 0.02400 9.41 2 6 7 11 betar_dot_Psi 0.02100 8.24 10 7 8 16 evolve_WFs_in_subspace 0.01400 5.49 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.71 6 9 10 22 m_CD_softpart 0.00700 2.75 1 10 Total cputime of ( 11331 )-th iteration 0.25500 / 2455.456 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11332 304 1 2 ---- TOTAL ENERGY FOR 11332 -TH ITER= -75.829296139444 edel = -0.258692D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.772014260289 HA= 279.958089068086 XC= -24.266811836491 LO= -566.341303694939 NL= 20.580589230199 EW= 181.468129530065 PC= 0.000000000000 EN= -0.000002696654 PHYSICALLY CORRECT ENERGY = -75.829294791117 ### Warning(4202): Number of <> = 21, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines (11332) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06700 25.09 6 1 2 17 decide_correction_vector 0.05700 21.35 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 16.10 54 3 4 20 prepare_Hloc_phi 0.03800 14.23 6 4 5 15 m_ES_Vnonlocal_W 0.03300 12.36 8 5 6 8 m_XC_cal_potential 0.02900 10.86 2 6 7 11 betar_dot_Psi 0.02400 8.99 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.62 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.12 6 9 10 22 m_CD_softpart 0.00800 3.00 1 10 Total cputime of ( 11332 )-th iteration 0.26700 / 2455.722 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11333 304 1 3 ---- TOTAL ENERGY FOR 11333 -TH ITER= -77.727740706185 edel = -0.189844D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.700018944991 HA= 275.217962669355 XC= -24.391387604405 LO= -561.344550753371 NL= 19.622086507180 EW= 181.468129530065 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines (11333) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06000 23.44 6 1 2 17 decide_correction_vector 0.05500 21.48 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.41 54 3 4 20 prepare_Hloc_phi 0.04000 15.62 6 4 5 15 m_ES_Vnonlocal_W 0.03500 13.67 8 5 6 8 m_XC_cal_potential 0.02400 9.38 2 6 7 11 betar_dot_Psi 0.02200 8.59 10 7 8 16 evolve_WFs_in_subspace 0.01400 5.47 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.69 6 9 10 22 m_CD_softpart 0.00700 2.73 1 10 Total cputime of ( 11333 )-th iteration 0.25600 / 2455.978 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11334 304 1 4 ---- TOTAL ENERGY FOR 11334 -TH ITER= -78.209826730137 edel = -0.482086D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.225638577604 HA= 271.137202005692 XC= -24.280557323036 LO= -556.661098038415 NL= 18.900858517953 EW= 181.468129530065 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11335 304 1 5 ---- TOTAL ENERGY FOR 11335 -TH ITER= -78.446511006249 edel = -0.236684D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.366819939737 HA= 267.266168284049 XC= -23.974786689900 LO= -551.232348204418 NL= 17.659506134216 EW= 181.468129530065 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11336 304 1 6 ---- TOTAL ENERGY FOR 11336 -TH ITER= -78.474742804985 edel = -0.282318D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.338658190029 HA= 266.557606459862 XC= -23.962762188955 LO= -550.468790384527 NL= 17.592415588540 EW= 181.468129530065 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11337 304 1 7 ---- TOTAL ENERGY FOR 11337 -TH ITER= -78.518040913981 edel = -0.432981D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.334294283726 HA= 264.998351420899 XC= -23.961100566280 LO= -548.859882503545 NL= 17.502166921153 EW= 181.468129530065 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11338 304 1 8 ---- TOTAL ENERGY FOR 11338 -TH ITER= -78.534285097253 edel = -0.162442D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.289764907578 HA= 264.297083676848 XC= -23.944833617157 LO= -548.103386628388 NL= 17.458957033801 EW= 181.468129530065 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 485, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11339 304 1 9 ---- TOTAL ENERGY FOR 11339 -TH ITER= -78.581727335613 edel = -0.474422D-01 : SOLVER = SUBMAT + RMM3 KI= 30.183971246423 HA= 261.267298252522 XC= -23.905140692665 LO= -545.018932817181 NL= 17.422947145223 EW= 181.468129530065 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1555, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines (11339) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03200 20.51 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02800 17.95 36 2 3 8 m_XC_cal_potential 0.02300 14.74 2 3 4 11 betar_dot_Psi 0.02000 12.82 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.62 2 5 6 10 modified_gram_schmidt 0.01300 8.33 2 6 7 22 m_CD_softpart 0.00700 4.49 1 7 8 12 energy_eigen_values 0.00600 3.85 2 8 9 23 m_CD_hardpart 0.00100 0.64 1 9 10 25 m_CD_mix_pulay 0.00100 0.64 1 10 Total cputime of ( 11339 )-th iteration 0.15600 / 2457.410 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11340 304 1 10 ---- TOTAL ENERGY FOR 11340 -TH ITER= -78.592849535044 edel = -0.111222D-01 : SOLVER = SUBMAT + RMM3 KI= 30.132803821610 HA= 259.862405173815 XC= -23.886583883886 LO= -543.571794630548 NL= 17.402190453899 EW= 181.468129530065 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 257, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11341 304 1 11 ---- TOTAL ENERGY FOR 11341 -TH ITER= -78.592631178575 edel = 0.218356D-03 : SOLVER = SUBMAT + RMM3 KI= 30.147612258126 HA= 260.350418969894 XC= -23.891673093617 LO= -544.078588047318 NL= 17.411469204275 EW= 181.468129530065 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2274, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11342 304 1 12 ---- TOTAL ENERGY FOR 11342 -TH ITER= -78.592078302325 edel = 0.552876D-03 : SOLVER = SUBMAT + RMM3 KI= 30.158489697800 HA= 260.062729358335 XC= -23.894333876617 LO= -543.804320833082 NL= 17.417227821174 EW= 181.468129530065 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3235, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11343 304 1 13 ---- TOTAL ENERGY FOR 11343 -TH ITER= -78.601639225264 edel = -0.956092D-02 : SOLVER = SUBMAT + RMM3 KI= 30.124894125265 HA= 258.771067288572 XC= -23.881087008699 LO= -542.493126251715 NL= 17.408483091247 EW= 181.468129530065 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3943, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11344 304 1 14 ---- TOTAL ENERGY FOR 11344 -TH ITER= -78.604300124377 edel = -0.266090D-02 : SOLVER = SUBMAT + RMM3 KI= 30.087663470686 HA= 257.557439900278 XC= -23.865810866708 LO= -541.242050786231 NL= 17.390328627532 EW= 181.468129530065 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2965, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11345 304 1 15 ---- TOTAL ENERGY FOR 11345 -TH ITER= -78.604375875199 edel = -0.757508D-04 : SOLVER = SUBMAT + RMM3 KI= 30.054748257937 HA= 257.189240569281 XC= -23.854121597013 LO= -540.827250733344 NL= 17.364878097876 EW= 181.468129530065 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1668, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11346 304 1 16 ---- TOTAL ENERGY FOR 11346 -TH ITER= -78.604579085854 edel = -0.203211D-03 : SOLVER = SUBMAT + RMM3 KI= 30.055245519068 HA= 257.313230801989 XC= -23.854617888756 LO= -540.958075975115 NL= 17.371508926894 EW= 181.468129530065 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11347 304 1 17 ---- TOTAL ENERGY FOR 11347 -TH ITER= -78.604996261208 edel = -0.417175D-03 : SOLVER = SUBMAT + RMM3 KI= 30.063296661771 HA= 257.651052805786 XC= -23.858039573122 LO= -541.304752521918 NL= 17.375316836209 EW= 181.468129530065 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11348 304 1 18 ---- TOTAL ENERGY FOR 11348 -TH ITER= -78.604980593958 edel = 0.156672D-04 : SOLVER = SUBMAT + RMM3 KI= 30.066084165758 HA= 257.774956175368 XC= -23.859082794871 LO= -541.432456339038 NL= 17.377388668760 EW= 181.468129530065 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines (11348) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03100 19.02 8 1 2 8 m_XC_cal_potential 0.03000 18.40 2 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 17.79 36 3 4 11 betar_dot_Psi 0.02300 14.11 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.20 2 5 6 10 modified_gram_schmidt 0.01100 6.75 2 6 7 22 m_CD_softpart 0.00700 4.29 1 7 8 12 energy_eigen_values 0.00500 3.07 2 8 9 23 m_CD_hardpart 0.00100 0.61 1 9 10 25 m_CD_mix_pulay 0.00100 0.61 1 10 Total cputime of ( 11348 )-th iteration 0.16300 / 2458.825 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11349 304 1 19 ---- TOTAL ENERGY FOR 11349 -TH ITER= -78.605007129846 edel = -0.265359D-04 : SOLVER = SUBMAT + RMM3 KI= 30.064546500593 HA= 257.732316160052 XC= -23.858354775030 LO= -541.388584887311 NL= 17.376940341785 EW= 181.468129530065 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines (11349) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 21.02 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02900 18.47 36 2 3 8 m_XC_cal_potential 0.02400 15.29 2 3 4 11 betar_dot_Psi 0.02100 13.38 10 4 5 16 evolve_WFs_in_subspace 0.01400 8.92 2 5 6 10 modified_gram_schmidt 0.01300 8.28 2 6 7 22 m_CD_softpart 0.00700 4.46 1 7 8 12 energy_eigen_values 0.00600 3.82 2 8 9 23 m_CD_hardpart 0.00100 0.64 1 9 10 25 m_CD_mix_pulay 0.00100 0.64 1 10 Total cputime of ( 11349 )-th iteration 0.15700 / 2458.982 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11350 304 1 20 ---- TOTAL ENERGY FOR 11350 -TH ITER= -78.605018361436 edel = -0.112316D-04 : SOLVER = SUBMAT + RMM3 KI= 30.064080795859 HA= 257.697126622010 XC= -23.858135246501 LO= -541.353240982961 NL= 17.377020920092 EW= 181.468129530065 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11351 304 1 21 ---- TOTAL ENERGY FOR 11351 -TH ITER= -78.605023469738 edel = -0.510830D-05 : SOLVER = SUBMAT + RMM3 KI= 30.063123032472 HA= 257.661697669863 XC= -23.857751771325 LO= -541.316675248161 NL= 17.376453317347 EW= 181.468129530065 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11352 304 1 22 ---- TOTAL ENERGY FOR 11352 -TH ITER= -78.605024217168 edel = -0.747430D-06 : SOLVER = SUBMAT + RMM3 KI= 30.062681634873 HA= 257.642656843924 XC= -23.857575124604 LO= -541.297175505030 NL= 17.376258403603 EW= 181.468129530065 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11353 304 1 23 ---- TOTAL ENERGY FOR 11353 -TH ITER= -78.605024382411 edel = -0.165243D-06 : SOLVER = SUBMAT + RMM3 KI= 30.062481669977 HA= 257.636349024150 XC= -23.857497837378 LO= -541.290624220841 NL= 17.376137451615 EW= 181.468129530065 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11354 304 1 24 ---- TOTAL ENERGY FOR 11354 -TH ITER= -78.605024585891 edel = -0.203481D-06 : SOLVER = SUBMAT + RMM3 KI= 30.062603702472 HA= 257.639742838679 XC= -23.857551237709 LO= -541.294165527068 NL= 17.376216107668 EW= 181.468129530065 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11355 304 1 25 ---- TOTAL ENERGY FOR 11355 -TH ITER= -78.605024674201 edel = -0.883095D-07 : SOLVER = SUBMAT + RMM3 KI= 30.062583561360 HA= 257.640221975807 XC= -23.857542800083 LO= -541.294629115447 NL= 17.376212174097 EW= 181.468129530065 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11356 304 1 26 ---- TOTAL ENERGY FOR 11356 -TH ITER= -78.605024778810 edel = -0.104609D-06 : SOLVER = SUBMAT + RMM3 KI= 30.062703301085 HA= 257.646389455387 XC= -23.857589570084 LO= -541.300930813394 NL= 17.376273318131 EW= 181.468129530065 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11357 304 1 27 ---- TOTAL ENERGY FOR 11357 -TH ITER= -78.605024793922 edel = -0.151124D-07 : SOLVER = SUBMAT + RMM3 KI= 30.062662503487 HA= 257.644781069147 XC= -23.857573379332 LO= -541.299279077982 NL= 17.376254560692 EW= 181.468129530065 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11358 304 1 28 ---- TOTAL ENERGY FOR 11358 -TH ITER= -78.605024811997 edel = -0.180753D-07 : SOLVER = SUBMAT + RMM3 KI= 30.062695272900 HA= 257.646048482828 XC= -23.857585733688 LO= -541.300577068858 NL= 17.376264704754 EW= 181.468129530065 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11359 304 1 29 ---- TOTAL ENERGY FOR 11359 -TH ITER= -78.605024817164 edel = -0.516675D-08 : SOLVER = SUBMAT + RMM3 KI= 30.062692907301 HA= 257.646256751964 XC= -23.857584798316 LO= -541.300780385606 NL= 17.376261177427 EW= 181.468129530065 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11360 304 1 30 ---- TOTAL ENERGY FOR 11360 -TH ITER= -78.605024820813 edel = -0.364909D-08 : SOLVER = SUBMAT + RMM3 KI= 30.062668731486 HA= 257.645476884590 XC= -23.857575132548 LO= -541.299975825251 NL= 17.376250990844 EW= 181.468129530065 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11361 304 1 31 ---- TOTAL ENERGY FOR 11361 -TH ITER= -78.605024825510 edel = -0.469656D-08 : SOLVER = SUBMAT + RMM3 KI= 30.062663040840 HA= 257.645247238781 XC= -23.857572934496 LO= -541.299741490434 NL= 17.376249789735 EW= 181.468129530065 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11362 304 1 32 ---- TOTAL ENERGY FOR 11362 -TH ITER= -78.605024829556 edel = -0.404651D-08 : SOLVER = SUBMAT + RMM3 KI= 30.062664261337 HA= 257.645244923703 XC= -23.857573293918 LO= -541.299741799745 NL= 17.376251549002 EW= 181.468129530065 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11363 304 1 33 ---- TOTAL ENERGY FOR 11363 -TH ITER= -78.605024826511 edel = 0.304512D-08 : SOLVER = SUBMAT + RMM3 KI= 30.062665070668 HA= 257.645253963541 XC= -23.857573494611 LO= -541.299752012890 NL= 17.376252116716 EW= 181.468129530065 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11364 304 1 34 ---- TOTAL ENERGY FOR 11364 -TH ITER= -78.605024826701 edel = -0.189530D-09 : SOLVER = SUBMAT + RMM3 KI= 30.062664065806 HA= 257.645250285286 XC= -23.857573029936 LO= -541.299746778592 NL= 17.376251100671 EW= 181.468129530065 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1895D-09 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 11364 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.281024 5.398893 12.046572 -0.000112 0.000000 0.000990 0.000996 !forc 2 11 9.867093 1.799631 32.534274 0.000112 0.000000 -0.000990 0.000996 !forc 3 2 8.396662 5.398893 10.631743 0.000002 0.000000 0.000922 0.000922 !forc 4 12 5.751455 1.799631 33.949103 -0.000002 0.000000 -0.000922 0.000922 !forc 5 4 10.454976 1.799631 9.131257 0.000011 0.000000 0.000804 0.000805 !forc 6 14 3.693141 5.398893 35.449589 -0.000011 0.000000 -0.000804 0.000805 !forc 7 13 10.345951 5.398893 35.273385 0.000006 0.000000 -0.000795 0.000795 !forc 8 3 3.802166 1.799631 9.307461 -0.000006 0.000000 0.000795 0.000795 !forc 9 5 0.062111 1.799631 6.853860 0.000002 0.000000 0.000503 0.000504 !forc 10 15 -0.132303 5.398893 37.747531 -0.000002 0.000000 -0.000503 0.000504 STRESS TENSOR KI 0.0043647587 -0.0000000000 0.0000095321 -0.0000000000 0.0043751853 -0.0000000000 0.0000095321 -0.0000000000 0.0044310526 STRESS TENSOR G1 -0.0004323486 0.0000000000 -0.0000046465 0.0000000000 -0.0004306524 -0.0000000000 -0.0000046465 -0.0000000000 -0.0004425534 STRESS TENSOR G2 0.0003064363 -0.0000000000 0.0000030802 -0.0000000000 0.0003063696 0.0000000000 0.0000030802 0.0000000000 0.0003125721 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014752214 0.0000000000 -0.0000000000 0.0000000000 -0.0014752214 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014752214 STRESS TENSOR XC -0.0016011336 0.0000000000 -0.0000015662 0.0000000000 -0.0015995042 -0.0000000000 -0.0000015662 -0.0000000000 -0.0016052027 STRESS TENSOR LO -0.1140381921 0.0000000000 0.0010462605 0.0000000000 -0.1160015163 -0.0000000000 0.0010462605 -0.0000000000 0.1095004793 STRESS TENSOR HA 0.0548905836 -0.0000000000 -0.0003358217 -0.0000000000 0.0557117203 0.0000000000 -0.0003358217 0.0000000000 -0.0541627888 STRESS TENSOR NL 0.0053390538 -0.0000000000 -0.0000542499 -0.0000000000 0.0053418725 -0.0000000000 -0.0000542499 -0.0000000000 0.0053086343 STRESS TENSOR EW 0.0510509566 -0.0000000000 -0.0006642545 -0.0000000000 0.0521741560 0.0000000000 -0.0006642545 0.0000000000 -0.0634728786 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000060269 -0.0000000000 -0.0000000997 -0.0000000000 0.0000019136 0.0000000000 -0.0000000997 0.0000000000 -0.0000007038 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000060269 -0.0000000000 -0.0000000997 -0.0000000000 0.0000019136 0.0000000000 -0.0000000997 0.0000000000 -0.0000007038 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.28102359 5.39889305 12.04657177 0.3024264 0.7500000 0.2702334 !ion 2 8.39666169 5.39889305 10.63174335 0.5917309 0.7500000 0.2386450 !ion 3 3.80216586 1.79963102 9.30746135 0.2684442 0.2500000 0.2088046 !ion 4 10.45497645 1.79963102 9.13125685 0.7363302 0.2500000 0.2050695 !ion 5 0.06211132 1.79963102 6.85385995 0.0051270 0.2500000 0.1536716 !ion 6 6.97692056 1.79963102 6.18107100 0.4913850 0.2500000 0.1388111 !ion 7 -0.00034753 5.39889305 4.20750294 0.0004413 0.7500000 0.0943359 !ion 8 7.12127214 5.39889305 3.60661402 0.5012526 0.7500000 0.0810942 !ion 9 3.36419155 5.39889305 1.29258438 0.2367534 0.7500000 0.0290899 !ion 10 10.86429568 5.39889305 1.28060167 0.7642495 0.7500000 0.0290642 !ion 11 9.86709338 1.79963102 32.53427442 0.6975736 0.2500000 0.7297666 !ion 12 5.75145527 1.79963102 33.94910284 0.4082691 0.2500000 0.7613550 !ion 13 10.34595110 5.39889305 35.27338484 0.7315558 0.7500000 0.7911954 !ion 14 3.69314051 5.39889305 35.44958934 0.2636698 0.7500000 0.7949305 !ion 15 -0.13230339 5.39889305 37.74753073 -0.0051270 0.7500000 0.8463284 !ion 16 7.17119640 5.39889305 38.39977519 0.5086150 0.7500000 0.8611889 !ion 17 -0.06984453 1.79963102 40.39388774 -0.0004413 0.2500000 0.9056641 !ion 18 7.02684482 1.79963102 40.97423217 0.4987474 0.2500000 0.9189058 !ion 19 10.78392542 1.79963102 43.28826181 0.7632466 0.2500000 0.9709101 !ion 20 3.28382128 1.79963102 43.30024452 0.2357505 0.2500000 0.9709358 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.06132089 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.013553 0.024023 0.031074 0.078523 0.089917 0.106227 ik = 2 0.037315 0.049949 0.056633 0.106195 0.107536 0.137575 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 10 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.03100 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02500 36 3 4 11 betar_dot_Psi 0.02300 10 4 5 16 evolve_WFs_in_subspace 0.01600 2 5 6 26 m_Force_term_drv_of_flmt 0.01600 1 6 7 10 modified_gram_schmidt 0.01300 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00500 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.302426 0.750000 0.270233 4.2810 5.3989 12.0466 1 1 1 !** 2 0.591731 0.750000 0.238645 8.3967 5.3989 10.6317 1 1 1 !** 3 0.268444 0.250000 0.208805 3.8022 1.7996 9.3075 1 1 1 !** 4 0.736330 0.250000 0.205069 10.4550 1.7996 9.1313 1 1 1 !** 5 0.005127 0.250000 0.153672 0.0621 1.7996 6.8539 1 1 1 !** 6 0.491385 0.250000 0.138811 6.9769 1.7996 6.1811 1 1 1 !** 7 0.000441 0.750000 0.094336 -0.0003 5.3989 4.2075 1 1 1 !** 8 0.501253 0.750000 0.081094 7.1213 5.3989 3.6066 1 1 1 !** 9 0.236753 0.750000 0.029090 3.3642 5.3989 1.2926 1 1 1 !** 10 0.764250 0.750000 0.029064 10.8643 5.3989 1.2806 1 1 1 !** 11 0.697574 0.250000 0.729767 9.8671 1.7996 32.5343 1 1 1 !** 12 0.408269 0.250000 0.761355 5.7515 1.7996 33.9491 1 1 1 !** 13 0.731556 0.750000 0.791195 10.3460 5.3989 35.2734 1 1 1 !** 14 0.263670 0.750000 0.794931 3.6931 5.3989 35.4496 1 1 1 !** 15 -0.005127 0.750000 0.846328 -0.1323 5.3989 37.7475 1 1 1 !** 16 0.508615 0.750000 0.861189 7.1712 5.3989 38.3998 1 1 1 !** 17 -0.000441 0.250000 0.905664 -0.0698 1.7996 40.3939 1 1 1 !** 18 0.498747 0.250000 0.918906 7.0268 1.7996 40.9742 1 1 1 !** 19 0.763247 0.250000 0.970910 10.7839 1.7996 43.2883 1 1 1 !** 20 0.235750 0.250000 0.970936 3.2838 1.7996 43.3002 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2183090294 -0.0000000000 -0.0205444921 b_vector -0.0000000000 7.1985240616 -0.0000000000 c_vector -0.0701920639 0.0000000000 44.6013906826 -- stress tensor obtained from iteration_unit_cell 304 -- 0.0000060269 -0.0000000000 -0.0000000997 -0.0000000000 0.0000019136 0.0000000000 -0.0000000997 0.0000000000 -0.0000007038 -- current cps and pos -- 4.2810235878 5.3988930462 12.0465717726 0.3024263869 0.7500000000 0.2702333892 8.3966616907 5.3988930462 10.6317433487 0.5917308915 0.7500000000 0.2386450287 3.8021658647 1.7996310154 9.3074613510 0.2684441788 0.2500000000 0.2088046193 10.4549764550 1.7996310154 9.1312568537 0.7363302263 0.2500000000 0.2050694887 0.0621113217 1.7996310154 6.8538599507 0.0051270405 0.2500000000 0.1536715600 6.9769205610 1.7996310154 6.1810710048 0.4913850150 0.2500000000 0.1388110587 -0.0003475298 5.3988930462 4.2075029437 0.0004412692 0.7500000000 0.0943358928 7.1212721410 5.3988930462 3.6066140166 0.5012525957 0.7500000000 0.0810941529 3.3641915453 5.3988930462 1.2925843793 0.2367534294 0.7500000000 0.0290898633 10.8642956833 5.3988930462 1.2806016683 0.7642495135 0.7500000000 0.0290641786 9.8670933778 1.7996310154 32.5342744178 0.6975736131 0.2500000000 0.7297666108 5.7514552749 1.7996310154 33.9491028418 0.4082691085 0.2500000000 0.7613549713 10.3459511008 5.3988930462 35.2733848394 0.7315558212 0.7500000000 0.7911953807 3.6931405105 5.3988930462 35.4495893367 0.2636697737 0.7500000000 0.7949305113 -0.1323033856 5.3988930462 37.7475307319 -0.0051270405 0.7500000000 0.8463284400 7.1711964046 5.3988930462 38.3997751857 0.5086149850 0.7500000000 0.8611889413 -0.0698445340 1.7996310154 40.3938877389 -0.0004412692 0.2500000000 0.9056641072 7.0268448246 1.7996310154 40.9742321738 0.4987474043 0.2500000000 0.9189058471 10.7839254202 1.7996310154 43.2882618111 0.7632465706 0.2500000000 0.9709101367 3.2838212822 1.7996310154 43.3002445222 0.2357504865 0.2500000000 0.9709358214 -- max. stress : 0.0000060269 -- -- force acting on the unit cell -- a_vector 0.0000856950 -0.0000000000 -0.0000014029 b_vector 0.0000000000 0.0000137754 0.0000000000 c_vector -0.0000048692 0.0000000000 -0.0000313851 !** WARNING dx dot dg is negative for history 3 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0000079731 -0.0000000000 -0.0000446455 b_vector 0.0000000000 0.0001585449 0.0000000000 c_vector -0.0001441084 -0.0000000000 -0.0027768399 max: 0.0027768399 -- new lattice -- a_vector 14.2183170025 -0.0000000000 -0.0205891376 b_vector -0.0000000000 7.1986826066 -0.0000000000 c_vector -0.0703361723 0.0000000000 44.5986138427 -- new cps and pos -- 4.2809870561 5.3990119549 12.0458078758 0.3024263869 0.7500000000 0.2702333892 8.3966320178 5.3990119549 10.6310542515 0.5917308915 0.7500000000 0.2386450287 3.8021379145 1.7996706516 9.3068695492 0.2684441788 0.2500000000 0.2088046193 10.4549527736 1.7996706516 9.1306545348 0.7363302263 0.2500000000 0.2050694887 0.0620892172 1.7996706516 6.8534330005 0.0051270405 0.2500000000 0.1536715600 6.9769044750 1.7996706516 6.1806636106 0.4913850150 0.2500000000 0.1388110587 -0.0003611209 5.3990119549 4.2072409683 0.0004412692 0.7500000000 0.0943358928 7.1212644511 5.3990119549 3.6063664525 0.5012525957 0.7500000000 0.0810941529 3.3641892409 5.3990119549 1.2924930315 0.2367534294 0.7500000000 0.0290898633 10.8642975884 5.3990119549 1.2804868414 0.7642495135 0.7500000000 0.0290641786 9.8669937741 1.7996706516 32.5322168293 0.6975736131 0.2500000000 0.7297666108 5.7513488124 1.7996706516 33.9469704536 0.4082691085 0.2500000000 0.7613549713 10.3458429157 5.3990119549 35.2711551559 0.7315558212 0.7500000000 0.7911953807 3.6930280566 5.3990119549 35.4473701703 0.2636697737 0.7500000000 0.7949305113 -0.1324253895 5.3990119549 37.7451808422 -0.0051270405 0.7500000000 0.8463284400 7.1710763552 5.3990119549 38.3973610945 0.5086149850 0.7500000000 0.8611889413 -0.0699750514 1.7996706516 40.3913728744 -0.0004412692 0.2500000000 0.9056641072 7.0267163790 1.7996706516 40.9716582526 0.4987474043 0.2500000000 0.9189058471 10.7837915893 1.7996706516 43.2855316736 0.7632465706 0.2500000000 0.9709101367 3.2836832418 1.7996706516 43.2975378637 0.2357504865 0.2500000000 0.9709358214 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4419 0.0000 0.0002 14.2183 -0.0000 -0.0703 0.0000 0.8728 0.0000 -0.0000 7.1987 0.0000 0.0007 -0.0000 0.1409 -0.0206 -0.0000 44.5986 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.21833 a2= 7.19868 a3= 44.59867 a.u. a = 90.00000 b = 90.17333 g = 90.00000 deg. axis angle 19.60064 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4419 0.0000 0.0002 14.2183 -0.0000 -0.0703 0.0000 0.8728 0.0000 -0.0000 7.1987 0.0000 0.0007 -0.0000 0.1409 -0.0206 -0.0000 44.5986 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.280987056 5.399011955 12.045807876 0.000000000 2 8.396632018 5.399011955 10.631054252 0.000000000 3 3.802137915 1.799670652 9.306869549 0.000000000 4 10.454952774 1.799670652 9.130654535 0.000000000 5 0.062089217 1.799670652 6.853433000 0.000000000 6 6.976904475 1.799670652 6.180663611 0.000000000 7 -0.000361121 5.399011955 4.207240968 0.000000000 8 7.121264451 5.399011955 3.606366452 0.000000000 9 3.364189241 5.399011955 1.292493031 0.000000000 10 10.864297588 5.399011955 1.280486841 0.000000000 11 9.866993774 1.799670652 32.532216829 0.000000000 12 5.751348812 1.799670652 33.946970454 0.000000000 13 10.345842916 5.399011955 35.271155156 0.000000000 14 3.693028057 5.399011955 35.447370170 0.000000000 15 -0.132425389 5.399011955 37.745180842 0.000000000 16 7.171076355 5.399011955 38.397361095 0.000000000 17 -0.069975051 1.799670652 40.391372874 0.000000000 18 7.026716379 1.799670652 40.971658253 0.000000000 19 10.783791589 1.799670652 43.285531674 0.000000000 20 3.283683242 1.799670652 43.297537864 0.000000000 === Symmetrized internal coordinates === 1 0.302426387 0.750000000 0.270233389 2 0.591730892 0.750000000 0.238645029 3 0.268444179 0.250000000 0.208804619 4 0.736330226 0.250000000 0.205069489 5 0.005127040 0.250000000 0.153671560 6 0.491385015 0.250000000 0.138811059 7 0.000441269 0.750000000 0.094335893 8 0.501252596 0.750000000 0.081094153 9 0.236753429 0.750000000 0.029089863 10 0.764249513 0.750000000 0.029064179 11 0.697573613 0.250000000 0.729766611 12 0.408269108 0.250000000 0.761354971 13 0.731555821 0.750000000 0.791195381 14 0.263669774 0.750000000 0.794930511 15 -0.005127040 0.750000000 0.846328440 16 0.508614985 0.750000000 0.861188941 17 -0.000441269 0.250000000 0.905664107 18 0.498747404 0.250000000 0.918905847 19 0.763246571 0.250000000 0.970910137 20 0.235750487 0.250000000 0.970935821 === Lattice parameters === a ,b ,c = 14.21833191 7.19868261 44.59866931 Bohr alpha,beta,gamma = 90.00000000 90.17332903 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 3.5993 0.0000 1.0000 0.0000 0.5000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 3.5993 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 57 KNXP,KNYP,KNZP = 19 10 57 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 57 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 4951 39437 39437 !pwBS kgp_reduced = 39437 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 39437 !kgp = 39437 !kgp_reduced = 39437 !|| ista_kngp, iend_kngp = 1, 1972, mp_kngp = 1972, kngp = 39437 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 767 n_rGpv = 19 10 57 mmdim = 38 20 114 !pwBS: g_list size = 38 20 114 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 256093824 251984128 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 259460352 257280192 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1104 -0.3273 0.0703 -0.2500 -0.3750 0.5000 0.5000 2 -0.1104 -0.1091 0.0703 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 4960 4960 6145 !# JJT(=sum(iba)) = 9873 MEAN GRV = 3.99954403 !# pwbs kg_gamma = 0 ! iba( 1) = 4913, nbase( 4913, 1) = 6145 ! iba( 2) = 4960, nbase( 4960, 2) = 5571 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 1972, mp_kgpm = 1972, kgpm = 39437 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4913 <> !|| ik = 2 iba( 2) = 4960 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002091646031 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2091646031D-02 alf = 2.166667 aamin = 13.000000 ! kg = 39437 newldg = 13131 Ewald sum = 0.181444693868D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 14 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.83500 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 15 m_ES_Vnonlocal_W 0.03100 8 3 4 13 m_ES_WF_in_Rspace(1) 0.03000 42 4 5 11 betar_dot_Psi 0.02700 12 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 10 modified_gram_schmidt 0.01600 4 7 8 16 evolve_WFs_in_subspace 0.01600 2 8 9 26 m_Force_term_drv_of_flmt 0.01600 1 9 10 4 m_PP_local_part 0.01300 1 10 11 12 energy_eigen_values 0.01000 4 11 12 22 m_CD_softpart 0.00700 1 12 13 25 m_CD_mix_pulay 0.00100 1 13 14 1 m_IS_symm_check_of_pos 0.00100 1 14 <> ---- iteration(total, unitcell, ionic, elelctronic) = 11365 305 1 1 ---- TOTAL ENERGY FOR 11365 -TH ITER= -49.906182249554 edel = 0.286988D+02 : SOLVER = SUBMAT + PKOSUGI KI= 50.980052934508 HA= 197.393831736858 XC= -22.042560932134 LO= -475.318716700920 NL= 17.636516843728 EW= 181.444693868405 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 965, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines (11365) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06300 24.51 6 1 2 17 decide_correction_vector 0.05700 22.18 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04100 15.95 54 3 4 20 prepare_Hloc_phi 0.03800 14.79 6 4 5 15 m_ES_Vnonlocal_W 0.03400 13.23 8 5 6 8 m_XC_cal_potential 0.02400 9.34 2 6 7 11 betar_dot_Psi 0.02300 8.95 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.84 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.28 6 9 10 22 m_CD_softpart 0.00700 2.72 1 10 Total cputime of ( 11365 )-th iteration 0.25700 / 2462.644 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11366 305 1 2 ---- TOTAL ENERGY FOR 11366 -TH ITER= -75.850939799951 edel = -0.259448D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.765108203361 HA= 279.671789619329 XC= -24.266967120527 LO= -566.058483608444 NL= 20.592919237925 EW= 181.444693868405 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 25, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11367 305 1 3 ---- TOTAL ENERGY FOR 11367 -TH ITER= -77.751097286281 edel = -0.190016D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.685411694072 HA= 274.793986555291 XC= -24.388498907555 LO= -560.912224256155 NL= 19.625533759660 EW= 181.444693868405 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11368 305 1 4 ---- TOTAL ENERGY FOR 11368 -TH ITER= -78.212259412355 edel = -0.461162D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.219043001325 HA= 271.096632710942 XC= -24.278829577529 LO= -556.593132453484 NL= 18.899333037986 EW= 181.444693868405 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11369 305 1 5 ---- TOTAL ENERGY FOR 11369 -TH ITER= -78.443231199897 edel = -0.230972D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.359844495894 HA= 267.350160271656 XC= -23.972299370150 LO= -551.276268863783 NL= 17.650638398081 EW= 181.444693868405 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11370 305 1 6 ---- TOTAL ENERGY FOR 11370 -TH ITER= -78.471283117784 edel = -0.280519D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.339885237770 HA= 266.656146716476 XC= -23.963047197993 LO= -550.541412425436 NL= 17.592450682994 EW= 181.444693868405 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11371 305 1 7 ---- TOTAL ENERGY FOR 11371 -TH ITER= -78.521211120955 edel = -0.499280D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.334172894720 HA= 264.842226949148 XC= -23.961361977939 LO= -548.684386375143 NL= 17.503443519853 EW= 181.444693868405 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11372 305 1 8 ---- TOTAL ENERGY FOR 11372 -TH ITER= -78.537010802081 edel = -0.157997D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.288814878394 HA= 264.146680405186 XC= -23.944733826822 LO= -547.931477396747 NL= 17.459011269503 EW= 181.444693868405 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 378, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11373 305 1 9 ---- TOTAL ENERGY FOR 11373 -TH ITER= -78.580506659145 edel = -0.434959D-01 : SOLVER = SUBMAT + RMM3 KI= 30.187530842592 HA= 261.384665304524 XC= -23.906193817343 LO= -545.115615066363 NL= 17.424412209040 EW= 181.444693868405 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1525, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines (11373) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03200 20.51 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02800 17.95 36 2 3 8 m_XC_cal_potential 0.02400 15.38 2 3 4 11 betar_dot_Psi 0.02200 14.10 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.62 2 5 6 10 modified_gram_schmidt 0.01400 8.97 2 6 7 22 m_CD_softpart 0.00700 4.49 1 7 8 12 energy_eigen_values 0.00400 2.56 2 8 9 23 m_CD_hardpart 0.00100 0.64 1 9 Total cputime of ( 11373 )-th iteration 0.15600 / 2464.603 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11374 305 1 10 ---- TOTAL ENERGY FOR 11374 -TH ITER= -78.592059365182 edel = -0.115527D-01 : SOLVER = SUBMAT + RMM3 KI= 30.135482091647 HA= 259.999749213196 XC= -23.887273002546 LO= -543.686824931143 NL= 17.402113395259 EW= 181.444693868405 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 446, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11375 305 1 11 ---- TOTAL ENERGY FOR 11375 -TH ITER= -78.593290067888 edel = -0.123070D-02 : SOLVER = SUBMAT + RMM3 KI= 30.145989802918 HA= 260.251442510112 XC= -23.891040878598 LO= -543.954135416225 NL= 17.409760045499 EW= 181.444693868405 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2734, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11376 305 1 12 ---- TOTAL ENERGY FOR 11376 -TH ITER= -78.593798697383 edel = -0.508629D-03 : SOLVER = SUBMAT + RMM3 KI= 30.155696533721 HA= 259.708238552989 XC= -23.893470990833 LO= -543.425125366490 NL= 17.416168704824 EW= 181.444693868405 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3443, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11377 305 1 13 ---- TOTAL ENERGY FOR 11377 -TH ITER= -78.602557767054 edel = -0.875907D-02 : SOLVER = SUBMAT + RMM3 KI= 30.118589296350 HA= 258.385262182590 XC= -23.878645617325 LO= -542.077626682636 NL= 17.405169185563 EW= 181.444693868405 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3871, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11378 305 1 14 ---- TOTAL ENERGY FOR 11378 -TH ITER= -78.603837257121 edel = -0.127949D-02 : SOLVER = SUBMAT + RMM3 KI= 30.078858839842 HA= 257.219472273279 XC= -23.862317683743 LO= -540.871239038797 NL= 17.386694483892 EW= 181.444693868405 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2834, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11379 305 1 15 ---- TOTAL ENERGY FOR 11379 -TH ITER= -78.604638410729 edel = -0.801154D-03 : SOLVER = SUBMAT + RMM3 KI= 30.061222869128 HA= 257.296072266985 XC= -23.856555322617 LO= -540.919467166177 NL= 17.369395073546 EW= 181.444693868405 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1471, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11380 305 1 16 ---- TOTAL ENERGY FOR 11380 -TH ITER= -78.604840315383 edel = -0.201905D-03 : SOLVER = SUBMAT + RMM3 KI= 30.059553722795 HA= 257.464533986428 XC= -23.856163177887 LO= -541.089855612413 NL= 17.372396897288 EW= 181.444693868405 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11381 305 1 17 ---- TOTAL ENERGY FOR 11381 -TH ITER= -78.604999927292 edel = -0.159612D-03 : SOLVER = SUBMAT + RMM3 KI= 30.065694370749 HA= 257.694633619707 XC= -23.858945693876 LO= -541.327399242007 NL= 17.376323149729 EW= 181.444693868405 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11382 305 1 18 ---- TOTAL ENERGY FOR 11382 -TH ITER= -78.604982761555 edel = 0.171657D-04 : SOLVER = SUBMAT + RMM3 KI= 30.066394033316 HA= 257.760695140664 XC= -23.859196314443 LO= -541.394720244555 NL= 17.377150755057 EW= 181.444693868405 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11383 305 1 19 ---- TOTAL ENERGY FOR 11383 -TH ITER= -78.605010515136 edel = -0.277536D-04 : SOLVER = SUBMAT + RMM3 KI= 30.065067227038 HA= 257.717571069757 XC= -23.858570103369 LO= -541.350665606868 NL= 17.376893029900 EW= 181.444693868405 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11384 305 1 20 ---- TOTAL ENERGY FOR 11384 -TH ITER= -78.605026911722 edel = -0.163966D-04 : SOLVER = SUBMAT + RMM3 KI= 30.063867726844 HA= 257.654545458282 XC= -23.858047878862 LO= -541.286678049948 NL= 17.376591963557 EW= 181.444693868405 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11385 305 1 21 ---- TOTAL ENERGY FOR 11385 -TH ITER= -78.605029722860 edel = -0.281114D-05 : SOLVER = SUBMAT + RMM3 KI= 30.063225297940 HA= 257.620771594061 XC= -23.857791563448 LO= -541.252234238099 NL= 17.376305318280 EW= 181.444693868405 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11386 305 1 22 ---- TOTAL ENERGY FOR 11386 -TH ITER= -78.605029782363 edel = -0.595026D-07 : SOLVER = SUBMAT + RMM3 KI= 30.062853234301 HA= 257.609249668714 XC= -23.857639610053 LO= -541.240286363951 NL= 17.376099420220 EW= 181.444693868405 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11387 305 1 23 ---- TOTAL ENERGY FOR 11387 -TH ITER= -78.605030170000 edel = -0.387637D-06 : SOLVER = SUBMAT + RMM3 KI= 30.062941727893 HA= 257.611964641133 XC= -23.857681082256 LO= -541.243117574921 NL= 17.376168249746 EW= 181.444693868405 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11388 305 1 24 ---- TOTAL ENERGY FOR 11388 -TH ITER= -78.605030400834 edel = -0.230834D-06 : SOLVER = SUBMAT + RMM3 KI= 30.063012963930 HA= 257.614327971953 XC= -23.857709876829 LO= -541.245573076858 NL= 17.376217748565 EW= 181.444693868405 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11389 305 1 25 ---- TOTAL ENERGY FOR 11389 -TH ITER= -78.605030607386 edel = -0.206552D-06 : SOLVER = SUBMAT + RMM3 KI= 30.063194266939 HA= 257.623954691349 XC= -23.857781047059 LO= -541.255401934580 NL= 17.376309547560 EW= 181.444693868405 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11390 305 1 26 ---- TOTAL ENERGY FOR 11390 -TH ITER= -78.605030640378 edel = -0.329926D-07 : SOLVER = SUBMAT + RMM3 KI= 30.063189403838 HA= 257.624593146814 XC= -23.857778285285 LO= -541.256033218597 NL= 17.376304444445 EW= 181.444693868405 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11391 305 1 27 ---- TOTAL ENERGY FOR 11391 -TH ITER= -78.605030669174 edel = -0.287957D-07 : SOLVER = SUBMAT + RMM3 KI= 30.063154063483 HA= 257.622691950828 XC= -23.857764284002 LO= -541.254091904462 NL= 17.376285636573 EW= 181.444693868405 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11392 305 1 28 ---- TOTAL ENERGY FOR 11392 -TH ITER= -78.605030686103 edel = -0.169284D-07 : SOLVER = SUBMAT + RMM3 KI= 30.063141175772 HA= 257.622838741660 XC= -23.857758930813 LO= -541.254226650115 NL= 17.376281108988 EW= 181.444693868405 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11393 305 1 29 ---- TOTAL ENERGY FOR 11393 -TH ITER= -78.605030698673 edel = -0.125702D-07 : SOLVER = SUBMAT + RMM3 KI= 30.063136847341 HA= 257.622609655362 XC= -23.857757401769 LO= -541.253993126089 NL= 17.376279458076 EW= 181.444693868405 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11394 305 1 30 ---- TOTAL ENERGY FOR 11394 -TH ITER= -78.605030693771 edel = 0.490172D-08 : SOLVER = SUBMAT + RMM3 KI= 30.063129430893 HA= 257.622376357352 XC= -23.857754361100 LO= -541.253752002399 NL= 17.376276013078 EW= 181.444693868405 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11395 305 1 31 ---- TOTAL ENERGY FOR 11395 -TH ITER= -78.605030701811 edel = -0.804029D-08 : SOLVER = SUBMAT + RMM3 KI= 30.063125564698 HA= 257.622240438599 XC= -23.857752902909 LO= -541.253612293809 NL= 17.376274623205 EW= 181.444693868405 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11396 305 1 32 ---- TOTAL ENERGY FOR 11396 -TH ITER= -78.605030702392 edel = -0.580982D-09 : SOLVER = SUBMAT + RMM3 KI= 30.063122274165 HA= 257.622240955112 XC= -23.857751489397 LO= -541.253609084611 NL= 17.376272773934 EW= 181.444693868405 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.5810D-09 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 11396 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.280987 5.399012 12.045808 -0.000109 0.000000 0.000998 0.001004 !forc 2 11 9.866994 1.799671 32.532217 0.000109 0.000000 -0.000998 0.001004 !forc 3 2 8.396632 5.399012 10.631054 0.000006 0.000000 0.000928 0.000928 !forc 4 12 5.751349 1.799671 33.946970 -0.000006 0.000000 -0.000928 0.000928 !forc 5 4 10.454953 1.799671 9.130655 0.000011 0.000000 0.000818 0.000818 !forc 6 14 3.693028 5.399012 35.447370 -0.000011 0.000000 -0.000818 0.000818 !forc 7 13 10.345843 5.399012 35.271155 0.000010 0.000000 -0.000803 0.000803 !forc 8 3 3.802138 1.799671 9.306870 -0.000010 0.000000 0.000803 0.000803 !forc 9 5 0.062089 1.799671 6.853433 0.000001 0.000000 0.000504 0.000504 !forc 10 15 -0.132425 5.399012 37.745181 -0.000001 0.000000 -0.000504 0.000504 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 39437 newldg = 13131 Ewald sum = 0.181240643478D+03 << CPU Time Consumption -- TOP 10 Subroutines (11396) >> no id subroutine name time(sec) r(%) count no(2) 1 8 m_XC_cal_potential 0.03600 17.82 3 1 2 13 m_ES_WF_in_Rspace(1) 0.03500 17.33 42 2 3 15 m_ES_Vnonlocal_W 0.03200 15.84 8 3 4 11 betar_dot_Psi 0.02700 13.37 12 4 5 10 modified_gram_schmidt 0.01500 7.43 4 5 6 16 evolve_WFs_in_subspace 0.01500 7.43 2 6 7 26 m_Force_term_drv_of_flmt 0.01500 7.43 1 7 8 12 energy_eigen_values 0.01100 5.45 4 8 9 22 m_CD_softpart 0.00700 3.47 1 9 10 25 m_CD_mix_pulay 0.00100 0.50 1 10 Total cputime of ( 11396 )-th iteration 0.20200 / 2468.261 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11397 305 2 1 ---- TOTAL ENERGY FOR 11397 -TH ITER= -78.605057454683 edel = -0.267523D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.059450094313 HA= 257.419731054835 XC= -23.856237292717 LO= -540.843706303799 NL= 17.375061514643 EW= 181.240643478042 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines (11397) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06200 24.12 6 1 2 17 decide_correction_vector 0.05400 21.01 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 16.73 54 3 4 20 prepare_Hloc_phi 0.04000 15.56 6 4 5 15 m_ES_Vnonlocal_W 0.03500 13.62 8 5 6 8 m_XC_cal_potential 0.02300 8.95 2 6 7 11 betar_dot_Psi 0.02000 7.78 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.84 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.67 6 9 10 22 m_CD_softpart 0.00800 3.11 1 10 Total cputime of ( 11397 )-th iteration 0.25700 / 2468.518 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11398 305 2 2 ---- TOTAL ENERGY FOR 11398 -TH ITER= -78.605057516037 edel = -0.613531D-07 : SOLVER = SUBMAT + PKOSUGI KI= 30.059347521549 HA= 257.410854508107 XC= -23.856203679654 LO= -540.834901810256 NL= 17.375202466176 EW= 181.240643478042 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11399 305 2 3 ---- TOTAL ENERGY FOR 11399 -TH ITER= -78.605057620276 edel = -0.104239D-06 : SOLVER = SUBMAT + RMM3 KI= 30.059407886369 HA= 257.412973214111 XC= -23.856229257393 LO= -540.837105379693 NL= 17.375252438288 EW= 181.240643478042 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 8 Subroutines (11399) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03200 20.65 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02700 17.42 36 2 3 8 m_XC_cal_potential 0.02400 15.48 2 3 4 11 betar_dot_Psi 0.02100 13.55 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.68 2 5 6 10 modified_gram_schmidt 0.01300 8.39 2 6 7 22 m_CD_softpart 0.00700 4.52 1 7 8 12 energy_eigen_values 0.00600 3.87 2 8 Total cputime of ( 11399 )-th iteration 0.15500 / 2468.930 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11400 305 2 4 ---- TOTAL ENERGY FOR 11400 -TH ITER= -78.605057698950 edel = -0.786746D-07 : SOLVER = SUBMAT + RMM3 KI= 30.059467484231 HA= 257.415720934709 XC= -23.856250347824 LO= -540.839920129462 NL= 17.375280881353 EW= 181.240643478042 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11401 305 2 5 ---- TOTAL ENERGY FOR 11401 -TH ITER= -78.605057754404 edel = -0.554531D-07 : SOLVER = SUBMAT + RMM3 KI= 30.059557892513 HA= 257.420780466362 XC= -23.856283731898 LO= -540.845098515696 NL= 17.375342656274 EW= 181.240643478042 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11402 305 2 6 ---- TOTAL ENERGY FOR 11402 -TH ITER= -78.605057756714 edel = -0.231088D-08 : SOLVER = SUBMAT + RMM3 KI= 30.059555323289 HA= 257.420707867009 XC= -23.856281832939 LO= -540.845025736434 NL= 17.375343144318 EW= 181.240643478042 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11403 305 2 7 ---- TOTAL ENERGY FOR 11403 -TH ITER= -78.605057757035 edel = -0.321052D-09 : SOLVER = SUBMAT + RMM3 KI= 30.059559516994 HA= 257.420873788086 XC= -23.856282946564 LO= -540.845201391910 NL= 17.375349798317 EW= 181.240643478042 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.3211D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.947993359792D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 11403 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.280606 5.399012 12.049301 -0.000086 0.000000 0.000944 0.000948 !forc 2 11 9.867375 1.799671 32.528724 0.000086 0.000000 -0.000944 0.000948 !forc 3 2 8.396651 5.399012 10.634301 -0.000021 0.000000 0.000898 0.000898 !forc 4 12 5.751330 1.799671 33.943724 0.000021 0.000000 -0.000898 0.000898 !forc 5 4 10.454991 1.799671 9.133518 -0.000000 0.000000 0.000752 0.000752 !forc 6 14 3.692989 5.399012 35.444506 0.000000 0.000000 -0.000752 0.000752 !forc 7 13 10.345878 5.399012 35.268346 -0.000012 0.000000 -0.000747 0.000747 !forc 8 3 3.802103 1.799671 9.309679 0.000012 0.000000 0.000747 0.000747 !forc 9 6 6.976960 1.799671 6.182391 0.000009 0.000000 0.000546 0.000546 !forc 10 16 7.171020 5.399012 38.395634 -0.000009 0.000000 -0.000546 0.000546 STRESS TENSOR KI 0.0043646990 0.0000000000 0.0000095261 0.0000000000 0.0043749740 0.0000000000 0.0000095261 0.0000000000 0.0044304861 STRESS TENSOR G1 -0.0004323932 -0.0000000000 -0.0000046495 -0.0000000000 -0.0004306941 -0.0000000000 -0.0000046495 -0.0000000000 -0.0004425729 STRESS TENSOR G2 0.0003064643 0.0000000000 0.0000030824 0.0000000000 0.0003063948 0.0000000000 0.0000030824 0.0000000000 0.0003125823 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014751831 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014751831 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014751831 STRESS TENSOR XC -0.0016011120 -0.0000000000 -0.0000015672 -0.0000000000 -0.0015994823 -0.0000000000 -0.0000015672 -0.0000000000 -0.0016051736 STRESS TENSOR LO -0.1139417560 0.0000000000 0.0010468191 0.0000000000 -0.1159059072 0.0000000000 0.0010468191 0.0000000000 0.1094033748 STRESS TENSOR HA 0.0548436075 -0.0000000000 -0.0003360520 -0.0000000000 0.0556646413 -0.0000000000 -0.0003360520 -0.0000000000 -0.0541156214 STRESS TENSOR NL 0.0053387616 -0.0000000000 -0.0000542491 -0.0000000000 0.0053418503 0.0000000000 -0.0000542491 0.0000000000 0.0053086443 STRESS TENSOR EW 0.0510014460 -0.0000000000 -0.0006645558 -0.0000000000 0.0521255930 -0.0000000000 -0.0006645558 -0.0000000000 -0.0634230622 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000056461 0.0000000000 -0.0000000789 -0.0000000000 0.0000016690 -0.0000000000 -0.0000000789 -0.0000000000 -0.0000013521 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000056461 0.0000000000 -0.0000000789 -0.0000000000 0.0000016690 -0.0000000000 -0.0000000789 -0.0000000000 -0.0000013521 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.28060597 5.39901195 12.04930079 0.3024000 0.7500000 0.2703117 !ion 2 8.39665129 5.39901195 10.63430066 0.5917326 0.7500000 0.2387178 !ion 3 3.80210309 1.79967065 9.30967900 0.2684420 0.2500000 0.2088676 !ion 4 10.45499133 1.79967065 9.13351840 0.7363333 0.2500000 0.2051337 !ion 5 0.06209163 1.79967065 6.85519583 0.0051274 0.2500000 0.1537111 !ion 6 6.97696039 1.79967065 6.18239075 0.4913891 0.2500000 0.1388498 !ion 7 -0.00030516 5.39901195 4.20855064 0.0004454 0.7500000 0.0943653 !ion 8 7.12125934 5.39901195 3.60757597 0.5012524 0.7500000 0.0811213 !ion 9 3.36414600 5.39901195 1.29269224 0.2367504 0.7500000 0.0290943 !ion 10 10.86429604 5.39901195 1.28073516 0.7642494 0.7500000 0.0290697 !ion 11 9.86737486 1.79967065 32.52872391 0.6976000 0.2500000 0.7296883 !ion 12 5.75132954 1.79967065 33.94372405 0.4082674 0.2500000 0.7612822 !ion 13 10.34587774 5.39901195 35.26834570 0.7315580 0.7500000 0.7911324 !ion 14 3.69298950 5.39901195 35.44450630 0.2636667 0.7500000 0.7948663 !ion 15 -0.13242780 5.39901195 37.74341802 -0.0051274 0.7500000 0.8462889 !ion 16 7.17102044 5.39901195 38.39563396 0.5086109 0.7500000 0.8611502 !ion 17 -0.07003102 1.79967065 40.39006320 -0.0004454 0.2500000 0.9056347 !ion 18 7.02672149 1.79967065 40.97044874 0.4987476 0.2500000 0.9188787 !ion 19 10.78383483 1.79967065 43.28533247 0.7632496 0.2500000 0.9709057 !ion 20 3.28368479 1.79967065 43.29728954 0.2357506 0.2500000 0.9709303 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.06122296 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.013593 0.024031 0.031076 0.078538 0.089919 0.106229 ik = 2 0.037334 0.049946 0.056634 0.106200 0.107552 0.137570 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.03100 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 36 3 4 11 betar_dot_Psi 0.02100 10 4 5 10 modified_gram_schmidt 0.01500 2 5 6 16 evolve_WFs_in_subspace 0.01500 2 6 7 26 m_Force_term_drv_of_flmt 0.01500 1 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00400 2 9 10 23 m_CD_hardpart 0.00100 1 10 11 28 m_Force_term_Elocal_and_Epc 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.302400 0.750000 0.270312 4.2806 5.3990 12.0493 1 1 1 !** 2 0.591733 0.750000 0.238718 8.3967 5.3990 10.6343 1 1 1 !** 3 0.268442 0.250000 0.208868 3.8021 1.7997 9.3097 1 1 1 !** 4 0.736333 0.250000 0.205134 10.4550 1.7997 9.1335 1 1 1 !** 5 0.005127 0.250000 0.153711 0.0621 1.7997 6.8552 1 1 1 !** 6 0.491389 0.250000 0.138850 6.9770 1.7997 6.1824 1 1 1 !** 7 0.000445 0.750000 0.094365 -0.0003 5.3990 4.2086 1 1 1 !** 8 0.501252 0.750000 0.081121 7.1213 5.3990 3.6076 1 1 1 !** 9 0.236750 0.750000 0.029094 3.3641 5.3990 1.2927 1 1 1 !** 10 0.764249 0.750000 0.029070 10.8643 5.3990 1.2807 1 1 1 !** 11 0.697600 0.250000 0.729688 9.8674 1.7997 32.5287 1 1 1 !** 12 0.408267 0.250000 0.761282 5.7513 1.7997 33.9437 1 1 1 !** 13 0.731558 0.750000 0.791132 10.3459 5.3990 35.2683 1 1 1 !** 14 0.263667 0.750000 0.794866 3.6930 5.3990 35.4445 1 1 1 !** 15 -0.005127 0.750000 0.846289 -0.1324 5.3990 37.7434 1 1 1 !** 16 0.508611 0.750000 0.861150 7.1710 5.3990 38.3956 1 1 1 !** 17 -0.000445 0.250000 0.905635 -0.0700 1.7997 40.3901 1 1 1 !** 18 0.498748 0.250000 0.918879 7.0267 1.7997 40.9704 1 1 1 !** 19 0.763250 0.250000 0.970906 10.7838 1.7997 43.2853 1 1 1 !** 20 0.235751 0.250000 0.970930 3.2837 1.7997 43.2973 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2183170025 -0.0000000000 -0.0205891376 b_vector -0.0000000000 7.1986826066 -0.0000000000 c_vector -0.0703361723 0.0000000000 44.5986138427 -- stress tensor obtained from iteration_unit_cell 305 -- 0.0000056461 0.0000000000 -0.0000000789 -0.0000000000 0.0000016690 -0.0000000000 -0.0000000789 -0.0000000000 -0.0000013521 -- current cps and pos -- 4.2806059728 5.3990119549 12.0493007933 0.3023999720 0.7500000000 0.2703116960 8.3966512876 5.3990119549 10.6343006581 0.5917326069 0.7500000000 0.2387178211 3.8021030916 1.7996706516 9.3096790022 0.2684420413 0.2500000000 0.2088676125 10.4549913319 1.7996706516 9.1335184033 0.7363332559 0.2500000000 0.2051337044 0.0620916285 1.7996706516 6.8551958262 0.0051274056 0.2500000000 0.1537110866 6.9769603861 1.7996706516 6.1823907460 0.4913891389 0.2500000000 0.1388497868 -0.0003051550 5.3990119549 4.2085506440 0.0004453506 0.7500000000 0.0943652605 7.1212593415 5.3990119549 3.6075759663 0.5012523705 0.7500000000 0.0811212728 3.3641460035 5.3990119549 1.2926922354 0.2367504105 0.7500000000 0.0290943285 10.8642960373 5.3990119549 1.2807351634 0.7642494319 0.7500000000 0.0290697465 9.8673748574 1.7996706516 32.5287239118 0.6976000280 0.2500000000 0.7296883040 5.7513295426 1.7996706516 33.9437240470 0.4082673931 0.2500000000 0.7612821789 10.3458777386 5.3990119549 35.2683457029 0.7315579587 0.7500000000 0.7911323875 3.6929894983 5.3990119549 35.4445063018 0.2636667441 0.7500000000 0.7948662956 -0.1324278008 5.3990119549 37.7434180165 -0.0051274056 0.7500000000 0.8462889134 7.1710204441 5.3990119549 38.3956339591 0.5086108611 0.7500000000 0.8611502132 -0.0700310173 1.7996706516 40.3900631987 -0.0004453506 0.2500000000 0.9056347395 7.0267214887 1.7996706516 40.9704487388 0.4987476295 0.2500000000 0.9188787272 10.7838348267 1.7996706516 43.2853324697 0.7632495895 0.2500000000 0.9709056715 3.2836847929 1.7996706516 43.2972895417 0.2357505681 0.2500000000 0.9709302535 -- max. stress : 0.0000056461 -- -- force acting on the unit cell -- a_vector 0.0000802804 -0.0000000000 -0.0000010936 b_vector 0.0000000000 0.0000120143 0.0000000000 c_vector -0.0000039147 0.0000000000 -0.0000602949 !** WARNING dx dot dg is negative for history 2 skipping this update. !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector -0.0001547316 -0.0000000000 -0.0000882095 b_vector 0.0000000000 0.0002967258 0.0000000000 c_vector -0.0002841369 -0.0000000000 -0.0056586465 max: 0.0056586465 -- new lattice -- a_vector 14.2181622709 -0.0000000000 -0.0206773471 b_vector -0.0000000000 7.1989793324 -0.0000000000 c_vector -0.0706203092 0.0000000000 44.5929551962 -- new cps and pos -- 4.2804823764 5.3992344993 12.0477445204 0.3023999720 0.7500000000 0.2703116960 8.3964918994 5.3992344993 10.6328976419 0.5917326069 0.7500000000 0.2387178211 3.8020022082 1.7997448331 9.3084734150 0.2684420413 0.2500000000 0.2088676125 10.4548191118 1.7997448331 9.1322926725 0.7363332559 0.2500000000 0.2051337044 0.0620471601 1.7997448331 6.8543255772 0.0051274056 0.2500000000 0.1537110866 6.9768449004 1.7997448331 6.1815616990 0.4913891389 0.2500000000 0.1388497868 -0.0003320366 5.3992344993 4.2080166251 0.0004453506 0.7500000000 0.0943652605 7.1211587324 5.3992344993 3.6070727145 0.5012523705 0.7500000000 0.0811212728 3.3641011040 5.3992344993 1.2925067173 0.2367504105 0.7500000000 0.0290943285 10.8641695240 5.3992344993 1.2805032539 0.7642494319 0.7500000000 0.0290697465 9.8670595853 1.7997448331 32.5245333286 0.6976000280 0.2500000000 0.7296883040 5.7510500624 1.7997448331 33.9393802072 0.4082673931 0.2500000000 0.7612821789 10.3455397536 5.3992344993 35.2638044340 0.7315579587 0.7500000000 0.7911323875 3.6927228499 5.3992344993 35.4399851765 0.2636667441 0.7500000000 0.7948662956 -0.1326674693 5.3992344993 37.7386296190 -0.0051274056 0.7500000000 0.8462889134 7.1706970614 5.3992344993 38.3907161501 0.5086108611 0.7500000000 0.8611502132 -0.0702882726 1.7997448331 40.3849385711 -0.0004453506 0.2500000000 0.9056347395 7.0263832294 1.7997448331 40.9652051346 0.4987476295 0.2500000000 0.9188787272 10.7834408578 1.7997448331 43.2797711318 0.7632495895 0.2500000000 0.9709056715 3.2833724377 1.7997448331 43.2917745951 0.2357505681 0.2500000000 0.9709302535 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4419 0.0000 0.0002 14.2182 -0.0000 -0.0706 0.0000 0.8728 0.0000 -0.0000 7.1990 0.0000 0.0007 -0.0000 0.1409 -0.0207 -0.0000 44.5930 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.21818 a2= 7.19898 a3= 44.59301 a.u. a = 90.00000 b = 90.17406 g = 90.00000 deg. axis angle 19.60268 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4419 0.0000 0.0002 14.2182 -0.0000 -0.0706 0.0000 0.8728 0.0000 -0.0000 7.1990 0.0000 0.0007 -0.0000 0.1409 -0.0207 -0.0000 44.5930 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.280482376 5.399234499 12.047744520 0.000000000 2 8.396491899 5.399234499 10.632897642 0.000000000 3 3.802002208 1.799744833 9.308473415 0.000000000 4 10.454819112 1.799744833 9.132292673 0.000000000 5 0.062047160 1.799744833 6.854325577 0.000000000 6 6.976844900 1.799744833 6.181561699 0.000000000 7 -0.000332037 5.399234499 4.208016625 0.000000000 8 7.121158732 5.399234499 3.607072714 0.000000000 9 3.364101104 5.399234499 1.292506717 0.000000000 10 10.864169524 5.399234499 1.280503254 0.000000000 11 9.867059585 1.799744833 32.524533329 0.000000000 12 5.751050062 1.799744833 33.939380207 0.000000000 13 10.345539754 5.399234499 35.263804434 0.000000000 14 3.692722850 5.399234499 35.439985177 0.000000000 15 -0.132667469 5.399234499 37.738629619 0.000000000 16 7.170697061 5.399234499 38.390716150 0.000000000 17 -0.070288273 1.799744833 40.384938571 0.000000000 18 7.026383229 1.799744833 40.965205135 0.000000000 19 10.783440858 1.799744833 43.279771132 0.000000000 20 3.283372438 1.799744833 43.291774595 0.000000000 === Symmetrized internal coordinates === 1 0.302399972 0.750000000 0.270311696 2 0.591732607 0.750000000 0.238717821 3 0.268442041 0.250000000 0.208867612 4 0.736333256 0.250000000 0.205133704 5 0.005127406 0.250000000 0.153711087 6 0.491389139 0.250000000 0.138849787 7 0.000445351 0.750000000 0.094365261 8 0.501252370 0.750000000 0.081121273 9 0.236750411 0.750000000 0.029094329 10 0.764249432 0.750000000 0.029069747 11 0.697600028 0.250000000 0.729688304 12 0.408267393 0.250000000 0.761282179 13 0.731557959 0.750000000 0.791132388 14 0.263666744 0.750000000 0.794866296 15 -0.005127406 0.750000000 0.846288913 16 0.508610861 0.750000000 0.861150213 17 -0.000445351 0.250000000 0.905634739 18 0.498747630 0.250000000 0.918878727 19 0.763249589 0.250000000 0.970905671 20 0.235750568 0.250000000 0.970930253 === Lattice parameters === a ,b ,c = 14.21817731 7.19897933 44.59301112 Bohr alpha,beta,gamma = 90.00000000 90.17406194 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 3.5995 0.0000 1.0000 0.0000 0.5000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 3.5995 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 57 KNXP,KNYP,KNZP = 19 10 57 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 57 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 4951 39433 39433 !pwBS kgp_reduced = 39433 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 39433 !kgp = 39433 !kgp_reduced = 39433 !|| ista_kngp, iend_kngp = 1, 1972, mp_kngp = 1972, kngp = 39433 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 767 n_rGpv = 19 10 57 mmdim = 38 20 114 !pwBS: g_list size = 38 20 114 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 247162816 259386112 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 264324224 264324416 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1104 -0.3273 0.0703 -0.2500 -0.3750 0.5000 0.5000 2 -0.1104 -0.1091 0.0703 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 4960 4960 6145 !# JJT(=sum(iba)) = 9873 MEAN GRV = 3.99965294 !# pwbs kg_gamma = 0 ! iba( 1) = 4913, nbase( 4913, 1) = 6145 ! iba( 2) = 4960, nbase( 4960, 2) = 5571 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 1972, mp_kgpm = 1972, kgpm = 39433 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4913 <> !|| ik = 2 iba( 2) = 4960 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002091848032 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2091848032D-02 alf = 2.166667 aamin = 13.000000 ! kg = 39433 newldg = 13125 Ewald sum = 0.181196597324D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 16 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.83300 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 13 m_ES_WF_in_Rspace(1) 0.03400 42 3 4 15 m_ES_Vnonlocal_W 0.03100 8 4 5 11 betar_dot_Psi 0.02600 12 5 6 10 modified_gram_schmidt 0.01800 4 6 7 2 m_PP_vanderbilt_type 0.01700 2 7 8 16 evolve_WFs_in_subspace 0.01500 2 8 9 26 m_Force_term_drv_of_flmt 0.01500 1 9 10 4 m_PP_local_part 0.01400 1 10 11 12 energy_eigen_values 0.01000 4 11 12 22 m_CD_softpart 0.00700 1 12 13 23 m_CD_hardpart 0.00100 1 13 14 6 m_IS_structure_factor 0.00100 1 14 15 28 m_Force_term_Elocal_and_Epc 0.00100 1 15 16 30 m_CD_wd_chgq 0.00100 1 16 <> ---- iteration(total, unitcell, ionic, elelctronic) = 11404 306 1 1 ---- TOTAL ENERGY FOR 11404 -TH ITER= -49.925372679530 edel = 0.286797D+02 : SOLVER = SUBMAT + PKOSUGI KI= 50.978386117133 HA= 197.315805241942 XC= -22.044486597683 LO= -475.047100881659 NL= 17.675426116652 EW= 181.196597324085 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1042, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines (11404) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06100 22.85 6 1 2 17 decide_correction_vector 0.05500 20.60 6 2 3 15 m_ES_Vnonlocal_W 0.04000 14.98 8 3 4 13 m_ES_WF_in_Rspace(1) 0.03900 14.61 54 4 5 20 prepare_Hloc_phi 0.03800 14.23 6 5 6 11 betar_dot_Psi 0.03000 11.24 10 6 7 8 m_XC_cal_potential 0.03000 11.24 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.24 2 8 9 22 m_CD_softpart 0.00900 3.37 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.62 6 10 Total cputime of ( 11404 )-th iteration 0.26700 / 2470.867 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11405 306 1 2 ---- TOTAL ENERGY FOR 11405 -TH ITER= -75.897945045550 edel = -0.259726D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.741449533338 HA= 279.139973573726 XC= -24.269244819781 LO= -565.307421212175 NL= 20.600700555256 EW= 181.196597324085 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 42, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11406 306 1 3 ---- TOTAL ENERGY FOR 11406 -TH ITER= -77.782071270718 edel = -0.188413D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.672882070763 HA= 274.132144221972 XC= -24.388783592223 LO= -560.018393816933 NL= 19.623482521618 EW= 181.196597324085 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11407 306 1 4 ---- TOTAL ENERGY FOR 11407 -TH ITER= -78.216195328749 edel = -0.434124D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.212181527644 HA= 270.807044205963 XC= -24.277225114086 LO= -556.048853120429 NL= 18.894059848075 EW= 181.196597324085 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11408 306 1 5 ---- TOTAL ENERGY FOR 11408 -TH ITER= -78.442059657900 edel = -0.225864D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.354428217532 HA= 267.147934808341 XC= -23.970490066516 LO= -550.817548288330 NL= 17.647018346988 EW= 181.196597324085 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11409 306 1 6 ---- TOTAL ENERGY FOR 11409 -TH ITER= -78.469331077879 edel = -0.272714D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.339298023346 HA= 266.479218145992 XC= -23.962741961808 LO= -550.115419174264 NL= 17.593716564770 EW= 181.196597324085 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11410 306 1 7 ---- TOTAL ENERGY FOR 11410 -TH ITER= -78.523024140623 edel = -0.536931D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.328596259988 HA= 264.523033116653 XC= -23.959248109007 LO= -548.111963550704 NL= 17.499960818363 EW= 181.196597324085 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11411 306 1 8 ---- TOTAL ENERGY FOR 11411 -TH ITER= -78.539122703601 edel = -0.160986D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.282124918887 HA= 263.803369926429 XC= -23.942225741419 LO= -547.334254634909 NL= 17.455265503326 EW= 181.196597324085 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 354, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11412 306 1 9 ---- TOTAL ENERGY FOR 11412 -TH ITER= -78.580683210505 edel = -0.415605D-01 : SOLVER = SUBMAT + RMM3 KI= 30.185351445091 HA= 261.140037145881 XC= -23.905327178461 LO= -544.621084634174 NL= 17.423742687074 EW= 181.196597324085 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1505, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines (11412) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.48 8 1 2 11 betar_dot_Psi 0.02800 17.83 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02600 16.56 36 3 4 8 m_XC_cal_potential 0.02400 15.29 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.28 2 5 6 22 m_CD_softpart 0.00700 4.46 1 6 7 12 energy_eigen_values 0.00500 3.18 2 7 8 10 modified_gram_schmidt 0.00200 1.27 2 8 9 23 m_CD_hardpart 0.00100 0.64 1 9 Total cputime of ( 11412 )-th iteration 0.15700 / 2472.826 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11413 306 1 10 ---- TOTAL ENERGY FOR 11413 -TH ITER= -78.592112265901 edel = -0.114291D-01 : SOLVER = SUBMAT + RMM3 KI= 30.136013773912 HA= 259.800846239722 XC= -23.887390036848 LO= -543.241385856631 NL= 17.403206289860 EW= 181.196597324085 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 451, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11414 306 1 11 ---- TOTAL ENERGY FOR 11414 -TH ITER= -78.593557400406 edel = -0.144513D-02 : SOLVER = SUBMAT + RMM3 KI= 30.144693043325 HA= 259.994155566534 XC= -23.890355007571 LO= -543.447995819570 NL= 17.409347492791 EW= 181.196597324085 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2795, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines (11414) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04300 25.00 8 1 2 11 betar_dot_Psi 0.03400 19.77 10 2 3 13 m_ES_WF_in_Rspace(1) 0.03200 18.60 36 3 4 8 m_XC_cal_potential 0.02300 13.37 2 4 5 16 evolve_WFs_in_subspace 0.01300 7.56 2 5 6 22 m_CD_softpart 0.00700 4.07 1 6 7 12 energy_eigen_values 0.00500 2.91 2 7 8 10 modified_gram_schmidt 0.00300 1.74 2 8 9 23 m_CD_hardpart 0.00100 0.58 1 9 Total cputime of ( 11414 )-th iteration 0.17200 / 2473.155 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11415 306 1 12 ---- TOTAL ENERGY FOR 11415 -TH ITER= -78.594813002315 edel = -0.125560D-02 : SOLVER = SUBMAT + RMM3 KI= 30.149804221481 HA= 259.348850918103 XC= -23.891047941343 LO= -542.812775272990 NL= 17.413757748350 EW= 181.196597324085 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3671, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines (11415) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03800 24.20 8 1 2 11 betar_dot_Psi 0.02900 18.47 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02600 16.56 36 3 4 8 m_XC_cal_potential 0.02300 14.65 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.92 2 5 6 22 m_CD_softpart 0.00700 4.46 1 6 7 10 modified_gram_schmidt 0.00400 2.55 2 7 8 12 energy_eigen_values 0.00400 2.55 2 8 9 25 m_CD_mix_pulay 0.00100 0.64 1 9 Total cputime of ( 11415 )-th iteration 0.15700 / 2473.312 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11416 306 1 13 ---- TOTAL ENERGY FOR 11416 -TH ITER= -78.603115124473 edel = -0.830212D-02 : SOLVER = SUBMAT + RMM3 KI= 30.110906864129 HA= 257.997655445406 XC= -23.875558594068 LO= -541.434601840853 NL= 17.401885676829 EW= 181.196597324085 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3815, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11417 306 1 14 ---- TOTAL ENERGY FOR 11417 -TH ITER= -78.603961074127 edel = -0.845950D-03 : SOLVER = SUBMAT + RMM3 KI= 30.075140719055 HA= 256.981662857892 XC= -23.860871489179 LO= -540.381780446792 NL= 17.385289960812 EW= 181.196597324085 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2563, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11418 306 1 15 ---- TOTAL ENERGY FOR 11418 -TH ITER= -78.604793191651 edel = -0.832118D-03 : SOLVER = SUBMAT + RMM3 KI= 30.060073053619 HA= 257.152272091174 XC= -23.856032486290 LO= -540.527424012625 NL= 17.369720838387 EW= 181.196597324085 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1480, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11419 306 1 16 ---- TOTAL ENERGY FOR 11419 -TH ITER= -78.604882903660 edel = -0.897120D-04 : SOLVER = SUBMAT + RMM3 KI= 30.057157843855 HA= 257.247013374875 XC= -23.855169882240 LO= -540.622210490408 NL= 17.371728926174 EW= 181.196597324085 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11420 306 1 17 ---- TOTAL ENERGY FOR 11420 -TH ITER= -78.605020725169 edel = -0.137822D-03 : SOLVER = SUBMAT + RMM3 KI= 30.063901884384 HA= 257.475216471981 XC= -23.858186811287 LO= -540.858572101627 NL= 17.376022507295 EW= 181.196597324085 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines (11420) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03900 22.81 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03300 19.30 36 2 3 11 betar_dot_Psi 0.02900 16.96 10 3 4 8 m_XC_cal_potential 0.02900 16.96 2 4 5 16 evolve_WFs_in_subspace 0.01300 7.60 2 5 6 22 m_CD_softpart 0.01100 6.43 1 6 7 12 energy_eigen_values 0.00800 4.68 2 7 8 10 modified_gram_schmidt 0.00200 1.17 2 8 9 25 m_CD_mix_pulay 0.00100 0.58 1 9 Total cputime of ( 11420 )-th iteration 0.17100 / 2474.112 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11421 306 1 18 ---- TOTAL ENERGY FOR 11421 -TH ITER= -78.605012621045 edel = 0.810412D-05 : SOLVER = SUBMAT + RMM3 KI= 30.064012752200 HA= 257.510071454298 XC= -23.858191138990 LO= -540.893953172646 NL= 17.376450160008 EW= 181.196597324085 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines (11421) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.32 8 1 2 11 betar_dot_Psi 0.02800 17.72 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02600 16.46 36 3 4 8 m_XC_cal_potential 0.02300 14.56 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.23 2 5 6 22 m_CD_softpart 0.00700 4.43 1 6 7 12 energy_eigen_values 0.00500 3.16 2 7 8 10 modified_gram_schmidt 0.00400 2.53 2 8 9 25 m_CD_mix_pulay 0.00200 1.27 1 9 Total cputime of ( 11421 )-th iteration 0.15800 / 2474.270 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11422 306 1 19 ---- TOTAL ENERGY FOR 11422 -TH ITER= -78.605040086174 edel = -0.274651D-04 : SOLVER = SUBMAT + RMM3 KI= 30.062668130689 HA= 257.468890535283 XC= -23.857564405389 LO= -540.851931735607 NL= 17.376300064766 EW= 181.196597324085 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11423 306 1 20 ---- TOTAL ENERGY FOR 11423 -TH ITER= -78.605055248605 edel = -0.151624D-04 : SOLVER = SUBMAT + RMM3 KI= 30.061201607742 HA= 257.404624147855 XC= -23.856942009025 LO= -540.786268901762 NL= 17.375732582501 EW= 181.196597324085 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11424 306 1 21 ---- TOTAL ENERGY FOR 11424 -TH ITER= -78.605057507027 edel = -0.225842D-05 : SOLVER = SUBMAT + RMM3 KI= 30.060693792087 HA= 257.374348986168 XC= -23.856738485736 LO= -540.755503462236 NL= 17.375544338605 EW= 181.196597324085 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11425 306 1 22 ---- TOTAL ENERGY FOR 11425 -TH ITER= -78.605057476446 edel = 0.305808D-07 : SOLVER = SUBMAT + RMM3 KI= 30.060354012655 HA= 257.363753518441 XC= -23.856597768346 LO= -540.744512309719 NL= 17.375347746438 EW= 181.196597324085 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11426 306 1 23 ---- TOTAL ENERGY FOR 11426 -TH ITER= -78.605057914541 edel = -0.438094D-06 : SOLVER = SUBMAT + RMM3 KI= 30.060485645081 HA= 257.367288783790 XC= -23.856656514105 LO= -540.748218720814 NL= 17.375445567423 EW= 181.196597324085 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11427 306 1 24 ---- TOTAL ENERGY FOR 11427 -TH ITER= -78.605058173348 edel = -0.258808D-06 : SOLVER = SUBMAT + RMM3 KI= 30.060587735517 HA= 257.370513263258 XC= -23.856696817622 LO= -540.751576561160 NL= 17.375516882573 EW= 181.196597324085 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11428 306 1 25 ---- TOTAL ENERGY FOR 11428 -TH ITER= -78.605058354772 edel = -0.181424D-06 : SOLVER = SUBMAT + RMM3 KI= 30.060732508714 HA= 257.378539499383 XC= -23.856753665975 LO= -540.759761238307 NL= 17.375587217329 EW= 181.196597324085 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11429 306 1 26 ---- TOTAL ENERGY FOR 11429 -TH ITER= -78.605058406387 edel = -0.516149D-07 : SOLVER = SUBMAT + RMM3 KI= 30.060739387393 HA= 257.380132998246 XC= -23.856755302666 LO= -540.761354230800 NL= 17.375581417356 EW= 181.196597324085 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11430 306 1 27 ---- TOTAL ENERGY FOR 11430 -TH ITER= -78.605058452114 edel = -0.457273D-07 : SOLVER = SUBMAT + RMM3 KI= 30.060684128638 HA= 257.377890340055 XC= -23.856733299880 LO= -540.759046398557 NL= 17.375549453545 EW= 181.196597324085 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11431 306 1 28 ---- TOTAL ENERGY FOR 11431 -TH ITER= -78.605058462072 edel = -0.995797D-08 : SOLVER = SUBMAT + RMM3 KI= 30.060701943129 HA= 257.378921706405 XC= -23.856740032860 LO= -540.760101323457 NL= 17.375561920626 EW= 181.196597324085 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11432 306 1 29 ---- TOTAL ENERGY FOR 11432 -TH ITER= -78.605058469184 edel = -0.711222D-08 : SOLVER = SUBMAT + RMM3 KI= 30.060686768016 HA= 257.378104089736 XC= -23.856733900382 LO= -540.759267761934 NL= 17.375555011295 EW= 181.196597324085 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11433 306 1 30 ---- TOTAL ENERGY FOR 11433 -TH ITER= -78.605058471020 edel = -0.183610D-08 : SOLVER = SUBMAT + RMM3 KI= 30.060675386426 HA= 257.377800864335 XC= -23.856729488076 LO= -540.758951688739 NL= 17.375549130949 EW= 181.196597324085 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1836D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.963090696461D-03 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 11433 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.280482 5.399234 12.047745 -0.000084 0.000000 0.000959 0.000963 !forc 2 11 9.867060 1.799745 32.524533 0.000084 0.000000 -0.000959 0.000963 !forc 3 2 8.396492 5.399234 10.632898 -0.000015 0.000000 0.000908 0.000909 !forc 4 12 5.751050 1.799745 33.939380 0.000015 0.000000 -0.000908 0.000909 !forc 5 4 10.454819 1.799745 9.132293 0.000001 0.000000 0.000777 0.000777 !forc 6 14 3.692723 5.399234 35.439985 -0.000001 0.000000 -0.000777 0.000777 !forc 7 13 10.345540 5.399234 35.263804 -0.000004 0.000000 -0.000764 0.000764 !forc 8 3 3.802002 1.799745 9.308473 0.000004 0.000000 0.000764 0.000764 !forc 9 6 6.976845 1.799745 6.181562 0.000009 0.000000 0.000530 0.000530 !forc 10 16 7.170697 5.399234 38.390716 -0.000009 0.000000 -0.000530 0.000530 STRESS TENSOR KI 0.0043652416 0.0000000000 0.0000095534 0.0000000000 0.0043754053 0.0000000000 0.0000095534 0.0000000000 0.0044312730 STRESS TENSOR G1 -0.0004324262 -0.0000000000 -0.0000046488 -0.0000000000 -0.0004307270 0.0000000000 -0.0000046488 0.0000000000 -0.0004426236 STRESS TENSOR G2 0.0003064879 0.0000000000 0.0000030818 0.0000000000 0.0003064188 -0.0000000000 0.0000030818 -0.0000000000 0.0003126182 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014753575 -0.0000000000 0.0000000000 -0.0000000000 -0.0014753575 0.0000000000 -0.0000000000 0.0000000000 -0.0014753575 STRESS TENSOR XC -0.0016012958 -0.0000000000 -0.0000015670 -0.0000000000 -0.0015996658 0.0000000000 -0.0000015670 0.0000000000 -0.0016053629 STRESS TENSOR LO -0.1139348799 -0.0000000000 0.0010480215 -0.0000000000 -0.1158984276 0.0000000000 0.0010480215 0.0000000000 0.1093962208 STRESS TENSOR HA 0.0548396500 0.0000000000 -0.0003366795 0.0000000000 0.0556605853 -0.0000000000 -0.0003366795 -0.0000000000 -0.0541116308 STRESS TENSOR NL 0.0053394630 0.0000000000 -0.0000542344 0.0000000000 0.0053424437 0.0000000000 -0.0000542344 0.0000000000 0.0053092458 STRESS TENSOR EW 0.0509976278 0.0000000000 -0.0006651433 0.0000000000 0.0521213010 -0.0000000000 -0.0006651433 -0.0000000000 -0.0634207677 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000058067 0.0000000000 -0.0000000493 0.0000000000 0.0000016419 0.0000000000 -0.0000000493 0.0000000000 -0.0000010217 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000058067 0.0000000000 -0.0000000493 0.0000000000 0.0000016419 0.0000000000 -0.0000000493 0.0000000000 -0.0000010217 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.28048238 5.39923450 12.04774452 0.3024000 0.7500000 0.2703117 !ion 2 8.39649190 5.39923450 10.63289764 0.5917326 0.7500000 0.2387178 !ion 3 3.80200221 1.79974483 9.30847342 0.2684420 0.2500000 0.2088676 !ion 4 10.45481911 1.79974483 9.13229267 0.7363333 0.2500000 0.2051337 !ion 5 0.06204716 1.79974483 6.85432558 0.0051274 0.2500000 0.1537111 !ion 6 6.97684490 1.79974483 6.18156170 0.4913891 0.2500000 0.1388498 !ion 7 -0.00033204 5.39923450 4.20801663 0.0004454 0.7500000 0.0943653 !ion 8 7.12115873 5.39923450 3.60707271 0.5012524 0.7500000 0.0811213 !ion 9 3.36410110 5.39923450 1.29250672 0.2367504 0.7500000 0.0290943 !ion 10 10.86416952 5.39923450 1.28050325 0.7642494 0.7500000 0.0290697 !ion 11 9.86705959 1.79974483 32.52453333 0.6976000 0.2500000 0.7296883 !ion 12 5.75105006 1.79974483 33.93938021 0.4082674 0.2500000 0.7612822 !ion 13 10.34553975 5.39923450 35.26380443 0.7315580 0.7500000 0.7911324 !ion 14 3.69272285 5.39923450 35.43998518 0.2636667 0.7500000 0.7948663 !ion 15 -0.13266747 5.39923450 37.73862962 -0.0051274 0.7500000 0.8462889 !ion 16 7.17069706 5.39923450 38.39071615 0.5086109 0.7500000 0.8611502 !ion 17 -0.07028827 1.79974483 40.38493857 -0.0004454 0.2500000 0.9056347 !ion 18 7.02638323 1.79974483 40.96520513 0.4987476 0.2500000 0.9188787 !ion 19 10.78344086 1.79974483 43.27977113 0.7632496 0.2500000 0.9709057 !ion 20 3.28337244 1.79974483 43.29177460 0.2357506 0.2500000 0.9709303 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.06144510 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.013609 0.024059 0.031108 0.078563 0.089951 0.106260 ik = 2 0.037360 0.049980 0.056666 0.106221 0.107567 0.137600 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.03900 8 2 3 11 betar_dot_Psi 0.02900 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02800 36 4 5 26 m_Force_term_drv_of_flmt 0.01400 1 5 6 16 evolve_WFs_in_subspace 0.01300 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00500 2 8 9 10 modified_gram_schmidt 0.00300 2 9 10 25 m_CD_mix_pulay 0.00200 1 10 11 28 m_Force_term_Elocal_and_Epc 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.302400 0.750000 0.270312 4.2805 5.3992 12.0477 1 1 1 !** 2 0.591733 0.750000 0.238718 8.3965 5.3992 10.6329 1 1 1 !** 3 0.268442 0.250000 0.208868 3.8020 1.7997 9.3085 1 1 1 !** 4 0.736333 0.250000 0.205134 10.4548 1.7997 9.1323 1 1 1 !** 5 0.005127 0.250000 0.153711 0.0620 1.7997 6.8543 1 1 1 !** 6 0.491389 0.250000 0.138850 6.9768 1.7997 6.1816 1 1 1 !** 7 0.000445 0.750000 0.094365 -0.0003 5.3992 4.2080 1 1 1 !** 8 0.501252 0.750000 0.081121 7.1212 5.3992 3.6071 1 1 1 !** 9 0.236750 0.750000 0.029094 3.3641 5.3992 1.2925 1 1 1 !** 10 0.764249 0.750000 0.029070 10.8642 5.3992 1.2805 1 1 1 !** 11 0.697600 0.250000 0.729688 9.8671 1.7997 32.5245 1 1 1 !** 12 0.408267 0.250000 0.761282 5.7511 1.7997 33.9394 1 1 1 !** 13 0.731558 0.750000 0.791132 10.3455 5.3992 35.2638 1 1 1 !** 14 0.263667 0.750000 0.794866 3.6927 5.3992 35.4400 1 1 1 !** 15 -0.005127 0.750000 0.846289 -0.1327 5.3992 37.7386 1 1 1 !** 16 0.508611 0.750000 0.861150 7.1707 5.3992 38.3907 1 1 1 !** 17 -0.000445 0.250000 0.905635 -0.0703 1.7997 40.3849 1 1 1 !** 18 0.498748 0.250000 0.918879 7.0264 1.7997 40.9652 1 1 1 !** 19 0.763250 0.250000 0.970906 10.7834 1.7997 43.2798 1 1 1 !** 20 0.235751 0.250000 0.970930 3.2834 1.7997 43.2918 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2181622709 -0.0000000000 -0.0206773471 b_vector -0.0000000000 7.1989793324 -0.0000000000 c_vector -0.0706203092 0.0000000000 44.5929551962 -- stress tensor obtained from iteration_unit_cell 306 -- 0.0000058067 0.0000000000 -0.0000000493 0.0000000000 0.0000016419 0.0000000000 -0.0000000493 0.0000000000 -0.0000010217 -- current cps and pos -- 4.2804823764 5.3992344993 12.0477445204 0.3023999720 0.7500000000 0.2703116960 8.3964918994 5.3992344993 10.6328976419 0.5917326069 0.7500000000 0.2387178211 3.8020022082 1.7997448331 9.3084734150 0.2684420413 0.2500000000 0.2088676125 10.4548191118 1.7997448331 9.1322926725 0.7363332559 0.2500000000 0.2051337044 0.0620471601 1.7997448331 6.8543255772 0.0051274056 0.2500000000 0.1537110866 6.9768449004 1.7997448331 6.1815616990 0.4913891389 0.2500000000 0.1388497868 -0.0003320366 5.3992344993 4.2080166251 0.0004453506 0.7500000000 0.0943652605 7.1211587324 5.3992344993 3.6070727145 0.5012523705 0.7500000000 0.0811212728 3.3641011040 5.3992344993 1.2925067173 0.2367504105 0.7500000000 0.0290943285 10.8641695240 5.3992344993 1.2805032539 0.7642494319 0.7500000000 0.0290697465 9.8670595853 1.7997448331 32.5245333286 0.6976000280 0.2500000000 0.7296883040 5.7510500624 1.7997448331 33.9393802072 0.4082673931 0.2500000000 0.7612821789 10.3455397536 5.3992344993 35.2638044340 0.7315579587 0.7500000000 0.7911323875 3.6927228499 5.3992344993 35.4399851765 0.2636667441 0.7500000000 0.7948662956 -0.1326674693 5.3992344993 37.7386296190 -0.0051274056 0.7500000000 0.8462889134 7.1706970614 5.3992344993 38.3907161501 0.5086108611 0.7500000000 0.8611502132 -0.0702882726 1.7997448331 40.3849385711 -0.0004453506 0.2500000000 0.9056347395 7.0263832294 1.7997448331 40.9652051346 0.4987476295 0.2500000000 0.9188787272 10.7834408578 1.7997448331 43.2797711318 0.7632495895 0.2500000000 0.9709056715 3.2833724377 1.7997448331 43.2917745951 0.2357505681 0.2500000000 0.9709302535 -- max. stress : 0.0000058067 -- -- force acting on the unit cell -- a_vector 0.0000825616 -0.0000000000 -0.0000006793 b_vector 0.0000000000 0.0000118198 0.0000000000 c_vector -0.0000026067 0.0000000000 -0.0000455574 !** WARNING dx dot dg is negative for history 5 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0000378474 -0.0000000000 -0.0000690491 b_vector 0.0000000000 0.0002495999 0.0000000000 c_vector -0.0002231437 -0.0000000000 -0.0043870060 max: 0.0043870060 -- new lattice -- a_vector 14.2182001183 -0.0000000000 -0.0207463962 b_vector -0.0000000000 7.1992289323 -0.0000000000 c_vector -0.0708434529 0.0000000000 44.5885681902 -- new cps and pos -- 4.2804335031 5.3994216993 12.0465377809 0.3023999720 0.7500000000 0.2703116960 8.3964610265 5.3994216993 10.6318095268 0.5917326069 0.7500000000 0.2387178211 3.8019657605 1.7998072331 9.3075385759 0.2684420413 0.2500000000 0.2088676125 10.4548012058 1.7998072331 9.1313419066 0.7363332559 0.2500000000 0.2051337044 0.0620130545 1.7998072331 6.8536508917 0.0051274056 0.2500000000 0.1537110866 6.9768325147 1.7998072331 6.1809186341 0.4913891389 0.2500000000 0.1388497868 -0.0003530767 5.3994216993 4.2076026133 0.0004453506 0.7500000000 0.0943652605 7.1211596017 5.3994216993 3.6066822239 0.5012523705 0.7500000000 0.0811212728 3.3641035721 5.3994216993 1.2923627329 0.2367504105 0.7500000000 0.0290943285 10.8641919621 5.3994216993 1.2803229540 0.7642494319 0.7500000000 0.0290697465 9.8669231622 1.7998072331 32.5212840130 0.6976000280 0.2500000000 0.7296883040 5.7508956388 1.7998072331 33.9360122672 0.4082673931 0.2500000000 0.7612821789 10.3453909048 5.3994216993 35.2602832181 0.7315579587 0.7500000000 0.7911323875 3.6925554596 5.3994216993 35.4364798874 0.2636667441 0.7500000000 0.7948662956 -0.1328565074 5.3994216993 37.7349172985 -0.0051274056 0.7500000000 0.8462889134 7.1705241507 5.3994216993 38.3869031598 0.5086108611 0.7500000000 0.8611502132 -0.0704903762 1.7998072331 40.3809655768 -0.0004453506 0.2500000000 0.9056347395 7.0261970636 1.7998072331 40.9611395700 0.4987476295 0.2500000000 0.9188787272 10.7832530932 1.7998072331 43.2754590611 0.7632495895 0.2500000000 0.9709056715 3.2831647033 1.7998072331 43.2874988399 0.2357505681 0.2500000000 0.9709302535 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4419 0.0000 0.0002 14.2182 -0.0000 -0.0708 0.0000 0.8728 0.0000 -0.0000 7.1992 0.0000 0.0007 -0.0000 0.1409 -0.0207 -0.0000 44.5886 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.21822 a2= 7.19923 a3= 44.58862 a.u. a = 90.00000 b = 90.17464 g = 90.00000 deg. axis angle 19.60443 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4419 0.0000 0.0002 14.2182 -0.0000 -0.0708 0.0000 0.8728 0.0000 -0.0000 7.1992 0.0000 0.0007 -0.0000 0.1409 -0.0207 -0.0000 44.5886 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.280433503 5.399421699 12.046537781 0.000000000 2 8.396461026 5.399421699 10.631809527 0.000000000 3 3.801965760 1.799807233 9.307538576 0.000000000 4 10.454801206 1.799807233 9.131341907 0.000000000 5 0.062013054 1.799807233 6.853650892 0.000000000 6 6.976832515 1.799807233 6.180918634 0.000000000 7 -0.000353077 5.399421699 4.207602613 0.000000000 8 7.121159602 5.399421699 3.606682224 0.000000000 9 3.364103572 5.399421699 1.292362733 0.000000000 10 10.864191962 5.399421699 1.280322954 0.000000000 11 9.866923162 1.799807233 32.521284013 0.000000000 12 5.750895639 1.799807233 33.936012267 0.000000000 13 10.345390905 5.399421699 35.260283218 0.000000000 14 3.692555460 5.399421699 35.436479887 0.000000000 15 -0.132856507 5.399421699 37.734917298 0.000000000 16 7.170524151 5.399421699 38.386903160 0.000000000 17 -0.070490376 1.799807233 40.380965577 0.000000000 18 7.026197064 1.799807233 40.961139570 0.000000000 19 10.783253093 1.799807233 43.275459061 0.000000000 20 3.283164703 1.799807233 43.287498840 0.000000000 === Symmetrized internal coordinates === 1 0.302399972 0.750000000 0.270311696 2 0.591732607 0.750000000 0.238717821 3 0.268442041 0.250000000 0.208867612 4 0.736333256 0.250000000 0.205133704 5 0.005127406 0.250000000 0.153711087 6 0.491389139 0.250000000 0.138849787 7 0.000445351 0.750000000 0.094365261 8 0.501252370 0.750000000 0.081121273 9 0.236750411 0.750000000 0.029094329 10 0.764249432 0.750000000 0.029069747 11 0.697600028 0.250000000 0.729688304 12 0.408267393 0.250000000 0.761282179 13 0.731557959 0.750000000 0.791132388 14 0.263666744 0.750000000 0.794866296 15 -0.005127406 0.750000000 0.846288913 16 0.508610861 0.750000000 0.861150213 17 -0.000445351 0.250000000 0.905634739 18 0.498747630 0.250000000 0.918878727 19 0.763249589 0.250000000 0.970905671 20 0.235750568 0.250000000 0.970930253 === Lattice parameters === a ,b ,c = 14.21821525 7.19922893 44.58862447 Bohr alpha,beta,gamma = 90.00000000 90.17463563 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 3.5996 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 3.5996 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 57 KNXP,KNYP,KNZP = 19 10 57 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 57 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 4951 39433 39433 !pwBS kgp_reduced = 39433 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 39433 !kgp = 39433 !kgp_reduced = 39433 !|| ista_kngp, iend_kngp = 1, 1972, mp_kngp = 1972, kngp = 39433 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 767 n_rGpv = 19 10 57 mmdim = 38 20 114 !pwBS: g_list size = 38 20 114 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 247193472 263745536 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 251943168 251943360 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1104 -0.3273 0.0703 -0.2500 -0.3750 0.5000 0.5000 2 -0.1104 -0.1091 0.0703 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 4960 4960 6145 !# JJT(=sum(iba)) = 9872 MEAN GRV = 3.99974250 !# pwbs kg_gamma = 0 ! iba( 1) = 4912, nbase( 4912, 1) = 6145 ! iba( 2) = 4960, nbase( 4960, 2) = 5571 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 1972, mp_kgpm = 1972, kgpm = 39433 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4912 <> !|| ik = 2 iba( 2) = 4960 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002091975777 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2091975777D-02 alf = 2.166667 aamin = 13.000000 ! kg = 39433 newldg = 13125 Ewald sum = 0.181159221190D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 16 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.83500 1 1 2 8 m_XC_cal_potential 0.08700 4 2 3 15 m_ES_Vnonlocal_W 0.03900 8 3 4 11 betar_dot_Psi 0.03400 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03200 42 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01400 1 7 8 16 evolve_WFs_in_subspace 0.01300 2 8 9 4 m_PP_local_part 0.01200 1 9 10 12 energy_eigen_values 0.01000 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00500 4 12 13 25 m_CD_mix_pulay 0.00200 1 13 14 1 m_IS_symm_check_of_pos 0.00100 1 14 15 28 m_Force_term_Elocal_and_Epc 0.00100 1 15 16 30 m_CD_wd_chgq 0.00100 1 16 <> ---- iteration(total, unitcell, ionic, elelctronic) = 11434 307 1 1 ---- TOTAL ENERGY FOR 11434 -TH ITER= -49.797030421830 edel = 0.288080D+02 : SOLVER = SUBMAT + PKOSUGI KI= 50.936279898140 HA= 196.491344862526 XC= -22.027992016543 LO= -473.982857832893 NL= 17.626973476828 EW= 181.159221190112 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1053, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines (11434) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06200 24.31 6 1 2 17 decide_correction_vector 0.05400 21.18 6 2 3 20 prepare_Hloc_phi 0.03900 15.29 6 3 4 13 m_ES_WF_in_Rspace(1) 0.03700 14.51 54 4 5 15 m_ES_Vnonlocal_W 0.03500 13.73 8 5 6 8 m_XC_cal_potential 0.02400 9.41 2 6 7 11 betar_dot_Psi 0.02300 9.02 10 7 8 16 evolve_WFs_in_subspace 0.01400 5.49 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00900 3.53 6 9 10 22 m_CD_softpart 0.00800 3.14 1 10 Total cputime of ( 11434 )-th iteration 0.25500 / 2477.459 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11435 307 1 2 ---- TOTAL ENERGY FOR 11435 -TH ITER= -75.933422234437 edel = -0.261364D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.739132654405 HA= 278.488210522662 XC= -24.266187833734 LO= -564.666088413887 NL= 20.612627933585 EW= 181.159221190112 PC= 0.000000000000 EN= -0.000338287580 PHYSICALLY CORRECT ENERGY = -75.933253090647 ### Warning(4202): Number of <> = 55, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11436 307 1 3 ---- TOTAL ENERGY FOR 11436 -TH ITER= -77.755706450033 edel = -0.182228D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.680670998517 HA= 274.587290655107 XC= -24.389131563105 LO= -560.419632563267 NL= 19.625874832602 EW= 181.159221190112 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11437 307 1 4 ---- TOTAL ENERGY FOR 11437 -TH ITER= -78.205472677219 edel = -0.449766D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.217161486584 HA= 271.040079546529 XC= -24.278262853322 LO= -556.238578184874 NL= 18.894906137752 EW= 181.159221190112 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11438 307 1 5 ---- TOTAL ENERGY FOR 11438 -TH ITER= -78.442072042368 edel = -0.236599D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.354692302954 HA= 267.103614696132 XC= -23.970536304103 LO= -550.734127833390 NL= 17.645063905927 EW= 181.159221190112 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11439 307 1 6 ---- TOTAL ENERGY FOR 11439 -TH ITER= -78.470826036155 edel = -0.287540D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.338860627333 HA= 266.389361034534 XC= -23.962645174524 LO= -549.987939224467 NL= 17.592315510856 EW= 181.159221190112 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11440 307 1 7 ---- TOTAL ENERGY FOR 11440 -TH ITER= -78.520543088226 edel = -0.497171D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.331473083119 HA= 264.589437217283 XC= -23.960209896693 LO= -548.141193000705 NL= 17.500728318658 EW= 181.159221190112 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11441 307 1 8 ---- TOTAL ENERGY FOR 11441 -TH ITER= -78.535844766884 edel = -0.153017D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.290753893156 HA= 263.918842015002 XC= -23.945260961279 LO= -547.420077447628 NL= 17.460676543753 EW= 181.159221190112 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 295, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11442 307 1 9 ---- TOTAL ENERGY FOR 11442 -TH ITER= -78.578623523051 edel = -0.427788D-01 : SOLVER = SUBMAT + RMM3 KI= 30.191961546964 HA= 261.270843926275 XC= -23.907667293675 LO= -544.721752735372 NL= 17.428769842646 EW= 181.159221190112 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1537, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines (11442) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 21.29 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02400 15.48 36 2 3 8 m_XC_cal_potential 0.02400 15.48 2 3 4 11 betar_dot_Psi 0.02200 14.19 10 4 5 16 evolve_WFs_in_subspace 0.01400 9.03 2 5 6 10 modified_gram_schmidt 0.01100 7.10 2 6 7 22 m_CD_softpart 0.00700 4.52 1 7 8 12 energy_eigen_values 0.00500 3.23 2 8 9 25 m_CD_mix_pulay 0.00100 0.65 1 9 Total cputime of ( 11442 )-th iteration 0.15500 / 2479.401 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11443 307 1 10 ---- TOTAL ENERGY FOR 11443 -TH ITER= -78.591140002255 edel = -0.125165D-01 : SOLVER = SUBMAT + RMM3 KI= 30.138818378038 HA= 259.849548546090 XC= -23.888367223741 LO= -543.255631569959 NL= 17.405270677204 EW= 181.159221190112 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 485, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11444 307 1 11 ---- TOTAL ENERGY FOR 11444 -TH ITER= -78.593312043794 edel = -0.217204D-02 : SOLVER = SUBMAT + RMM3 KI= 30.145689274509 HA= 259.969449340602 XC= -23.890780469790 LO= -543.387232724846 NL= 17.410341345620 EW= 181.159221190112 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2898, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11445 307 1 12 ---- TOTAL ENERGY FOR 11445 -TH ITER= -78.594735545122 edel = -0.142350D-02 : SOLVER = SUBMAT + RMM3 KI= 30.149669188101 HA= 259.256301397761 XC= -23.891068937062 LO= -542.681135096904 NL= 17.412276712870 EW= 181.159221190112 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3635, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11446 307 1 13 ---- TOTAL ENERGY FOR 11446 -TH ITER= -78.602795182962 edel = -0.805964D-02 : SOLVER = SUBMAT + RMM3 KI= 30.112643846413 HA= 257.943633519926 XC= -23.876289087092 LO= -541.343668576557 NL= 17.401663924236 EW= 181.159221190112 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3787, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11447 307 1 14 ---- TOTAL ENERGY FOR 11447 -TH ITER= -78.603727864154 edel = -0.932681D-03 : SOLVER = SUBMAT + RMM3 KI= 30.076258970904 HA= 256.886479743160 XC= -23.861224030314 LO= -540.250633737327 NL= 17.386169999311 EW= 181.159221190112 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2742, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11448 307 1 15 ---- TOTAL ENERGY FOR 11448 -TH ITER= -78.604637639783 edel = -0.909776D-03 : SOLVER = SUBMAT + RMM3 KI= 30.060750613596 HA= 257.014728341398 XC= -23.856286011436 LO= -540.353926945366 NL= 17.370875171914 EW= 181.159221190112 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1260, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11449 307 1 16 ---- TOTAL ENERGY FOR 11449 -TH ITER= -78.604886519317 edel = -0.248880D-03 : SOLVER = SUBMAT + RMM3 KI= 30.059397386936 HA= 257.244777108173 XC= -23.856035111925 LO= -540.585482820354 NL= 17.373235727741 EW= 181.159221190112 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11450 307 1 17 ---- TOTAL ENERGY FOR 11450 -TH ITER= -78.605005478961 edel = -0.118960D-03 : SOLVER = SUBMAT + RMM3 KI= 30.064793837306 HA= 257.448186540117 XC= -23.858539440735 LO= -540.795114953157 NL= 17.376447347396 EW= 181.159221190112 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11451 307 1 18 ---- TOTAL ENERGY FOR 11451 -TH ITER= -78.604984276386 edel = 0.212026D-04 : SOLVER = SUBMAT + RMM3 KI= 30.064844193664 HA= 257.493849409839 XC= -23.858531441295 LO= -540.840919600181 NL= 17.376551971476 EW= 181.159221190112 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11452 307 1 19 ---- TOTAL ENERGY FOR 11452 -TH ITER= -78.605026091071 edel = -0.418147D-04 : SOLVER = SUBMAT + RMM3 KI= 30.063066823079 HA= 257.433604109862 XC= -23.857744172063 LO= -540.779348530177 NL= 17.376174488116 EW= 181.159221190112 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines (11452) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 20.00 8 1 2 8 m_XC_cal_potential 0.03000 18.18 2 2 3 13 m_ES_WF_in_Rspace(1) 0.02600 15.76 36 3 4 11 betar_dot_Psi 0.02300 13.94 10 4 5 16 evolve_WFs_in_subspace 0.01400 8.48 2 5 6 10 modified_gram_schmidt 0.01100 6.67 2 6 7 22 m_CD_softpart 0.00700 4.24 1 7 8 12 energy_eigen_values 0.00400 2.42 2 8 9 23 m_CD_hardpart 0.00100 0.61 1 9 10 25 m_CD_mix_pulay 0.00100 0.61 1 10 Total cputime of ( 11452 )-th iteration 0.16500 / 2480.962 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11453 307 1 20 ---- TOTAL ENERGY FOR 11453 -TH ITER= -78.605042986885 edel = -0.168958D-04 : SOLVER = SUBMAT + RMM3 KI= 30.061584625453 HA= 257.359546423306 XC= -23.857111637983 LO= -540.704092944517 NL= 17.375809356745 EW= 181.159221190112 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines (11453) >> no id subroutine name time(sec) r(%) count no(2) 1 13 m_ES_WF_in_Rspace(1) 0.03200 20.51 36 1 2 15 m_ES_Vnonlocal_W 0.03100 19.87 8 2 3 8 m_XC_cal_potential 0.02500 16.03 2 3 4 11 betar_dot_Psi 0.02100 13.46 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.62 2 5 6 10 modified_gram_schmidt 0.01100 7.05 2 6 7 12 energy_eigen_values 0.00600 3.85 2 7 8 22 m_CD_softpart 0.00600 3.85 1 8 9 25 m_CD_mix_pulay 0.00100 0.64 1 9 Total cputime of ( 11453 )-th iteration 0.15600 / 2481.118 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11454 307 1 21 ---- TOTAL ENERGY FOR 11454 -TH ITER= -78.605044498908 edel = -0.151202D-05 : SOLVER = SUBMAT + RMM3 KI= 30.061163837882 HA= 257.330101950582 XC= -23.856942462237 LO= -540.674304327158 NL= 17.375715311911 EW= 181.159221190112 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11455 307 1 22 ---- TOTAL ENERGY FOR 11455 -TH ITER= -78.605044765360 edel = -0.266452D-06 : SOLVER = SUBMAT + RMM3 KI= 30.060902349798 HA= 257.322802178942 XC= -23.856830248332 LO= -540.666682381602 NL= 17.375542145723 EW= 181.159221190112 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11456 307 1 23 ---- TOTAL ENERGY FOR 11456 -TH ITER= -78.605045470227 edel = -0.704866D-06 : SOLVER = SUBMAT + RMM3 KI= 30.061125047978 HA= 257.330417035516 XC= -23.856926386876 LO= -540.674556025700 NL= 17.375673668744 EW= 181.159221190112 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11457 307 1 24 ---- TOTAL ENERGY FOR 11457 -TH ITER= -78.605045746944 edel = -0.276717D-06 : SOLVER = SUBMAT + RMM3 KI= 30.061191862828 HA= 257.333012888903 XC= -23.856951591894 LO= -540.677235000830 NL= 17.375714903937 EW= 181.159221190112 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11458 307 1 25 ---- TOTAL ENERGY FOR 11458 -TH ITER= -78.605045975364 edel = -0.228420D-06 : SOLVER = SUBMAT + RMM3 KI= 30.061408815748 HA= 257.343914655732 XC= -23.857037722345 LO= -540.688384272615 NL= 17.375831358004 EW= 181.159221190112 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11459 307 1 26 ---- TOTAL ENERGY FOR 11459 -TH ITER= -78.605046000508 edel = -0.251443D-07 : SOLVER = SUBMAT + RMM3 KI= 30.061413874218 HA= 257.345381648919 XC= -23.857037025305 LO= -540.689849790767 NL= 17.375824102316 EW= 181.159221190112 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11460 307 1 27 ---- TOTAL ENERGY FOR 11460 -TH ITER= -78.605046053981 edel = -0.534728D-07 : SOLVER = SUBMAT + RMM3 KI= 30.061356522301 HA= 257.342470457853 XC= -23.857014035822 LO= -540.686870065618 NL= 17.375789877192 EW= 181.159221190112 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11461 307 1 28 ---- TOTAL ENERGY FOR 11461 -TH ITER= -78.605046067400 edel = -0.134195D-07 : SOLVER = SUBMAT + RMM3 KI= 30.061336481411 HA= 257.342205878733 XC= -23.857006009826 LO= -540.686584350774 NL= 17.375780742944 EW= 181.159221190112 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11462 307 1 29 ---- TOTAL ENERGY FOR 11462 -TH ITER= -78.605046076836 edel = -0.943518D-08 : SOLVER = SUBMAT + RMM3 KI= 30.061314467695 HA= 257.341118073864 XC= -23.856997550687 LO= -540.685471308232 NL= 17.375769050413 EW= 181.159221190112 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11463 307 1 30 ---- TOTAL ENERGY FOR 11463 -TH ITER= -78.605046078752 edel = -0.191665D-08 : SOLVER = SUBMAT + RMM3 KI= 30.061307846184 HA= 257.341073352523 XC= -23.856995002136 LO= -540.685420082430 NL= 17.375766616995 EW= 181.159221190112 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1917D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 11463 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.280434 5.399422 12.046538 -0.000079 0.000000 0.000974 0.000977 !forc 2 11 9.866923 1.799807 32.521284 0.000079 0.000000 -0.000974 0.000977 !forc 3 2 8.396461 5.399422 10.631810 -0.000008 0.000000 0.000921 0.000921 !forc 4 12 5.750896 1.799807 33.936012 0.000008 0.000000 -0.000921 0.000921 !forc 5 4 10.454801 1.799807 9.131342 0.000003 0.000000 0.000798 0.000798 !forc 6 14 3.692555 5.399422 35.436480 -0.000003 0.000000 -0.000798 0.000798 !forc 7 13 10.345391 5.399422 35.260283 0.000003 0.000000 -0.000772 0.000772 !forc 8 3 3.801966 1.799807 9.307539 -0.000003 0.000000 0.000772 0.000772 !forc 9 5 0.062013 1.799807 6.853651 -0.000003 0.000000 0.000527 0.000527 !forc 10 15 -0.132857 5.399422 37.734917 0.000003 0.000000 -0.000527 0.000527 STRESS TENSOR KI 0.0043655580 -0.0000000000 0.0000095721 -0.0000000000 0.0043756506 0.0000000000 0.0000095721 0.0000000000 0.0044317928 STRESS TENSOR G1 -0.0004324455 0.0000000000 -0.0000046476 0.0000000000 -0.0004307459 -0.0000000000 -0.0000046476 -0.0000000000 -0.0004426553 STRESS TENSOR G2 0.0003065023 -0.0000000000 0.0000030810 -0.0000000000 0.0003064332 0.0000000000 0.0000030810 0.0000000000 0.0003126411 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014754672 0.0000000000 0.0000000000 0.0000000000 -0.0014754672 -0.0000000000 0.0000000000 -0.0000000000 -0.0014754672 STRESS TENSOR XC -0.0016014105 0.0000000000 -0.0000015667 0.0000000000 -0.0015997800 -0.0000000000 -0.0000015667 -0.0000000000 -0.0016054814 STRESS TENSOR LO -0.1139264007 0.0000000000 0.0010489496 0.0000000000 -0.1158895983 -0.0000000000 0.0010489496 -0.0000000000 0.1093876549 STRESS TENSOR HA 0.0548350654 -0.0000000000 -0.0003371621 -0.0000000000 0.0556559482 0.0000000000 -0.0003371621 0.0000000000 -0.0541070214 STRESS TENSOR NL 0.0053399208 -0.0000000000 -0.0000542409 -0.0000000000 0.0053428329 0.0000000000 -0.0000542409 0.0000000000 0.0053095537 STRESS TENSOR EW 0.0509931553 -0.0000000000 -0.0006655802 -0.0000000000 0.0521165504 0.0000000000 -0.0006655802 0.0000000000 -0.0634173094 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000058885 -0.0000000000 -0.0000000280 -0.0000000000 0.0000016039 -0.0000000000 -0.0000000280 -0.0000000000 -0.0000008107 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000058885 -0.0000000000 -0.0000000280 -0.0000000000 0.0000016039 -0.0000000000 -0.0000000280 -0.0000000000 -0.0000008107 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.28043350 5.39942170 12.04653778 0.3024000 0.7500000 0.2703117 !ion 2 8.39646103 5.39942170 10.63180953 0.5917326 0.7500000 0.2387178 !ion 3 3.80196576 1.79980723 9.30753858 0.2684420 0.2500000 0.2088676 !ion 4 10.45480121 1.79980723 9.13134191 0.7363333 0.2500000 0.2051337 !ion 5 0.06201305 1.79980723 6.85365089 0.0051274 0.2500000 0.1537111 !ion 6 6.97683251 1.79980723 6.18091863 0.4913891 0.2500000 0.1388498 !ion 7 -0.00035308 5.39942170 4.20760261 0.0004454 0.7500000 0.0943653 !ion 8 7.12115960 5.39942170 3.60668222 0.5012524 0.7500000 0.0811213 !ion 9 3.36410357 5.39942170 1.29236273 0.2367504 0.7500000 0.0290943 !ion 10 10.86419196 5.39942170 1.28032295 0.7642494 0.7500000 0.0290697 !ion 11 9.86692316 1.79980723 32.52128401 0.6976000 0.2500000 0.7296883 !ion 12 5.75089564 1.79980723 33.93601227 0.4082674 0.2500000 0.7612822 !ion 13 10.34539090 5.39942170 35.26028322 0.7315580 0.7500000 0.7911324 !ion 14 3.69255546 5.39942170 35.43647989 0.2636667 0.7500000 0.7948663 !ion 15 -0.13285651 5.39942170 37.73491730 -0.0051274 0.7500000 0.8462889 !ion 16 7.17052415 5.39942170 38.38690316 0.5086109 0.7500000 0.8611502 !ion 17 -0.07049038 1.79980723 40.38096558 -0.0004454 0.2500000 0.9056347 !ion 18 7.02619706 1.79980723 40.96113957 0.4987476 0.2500000 0.9188787 !ion 19 10.78325309 1.79980723 43.27545906 0.7632496 0.2500000 0.9709057 !ion 20 3.28316470 1.79980723 43.28749884 0.2357506 0.2500000 0.9709303 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.06191637 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.013616 0.024078 0.031131 0.078578 0.089971 0.106280 ik = 2 0.037375 0.050003 0.056687 0.106233 0.107573 0.137613 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07400 3 1 2 15 m_ES_Vnonlocal_W 0.03400 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 36 3 4 11 betar_dot_Psi 0.02200 10 4 5 26 m_Force_term_drv_of_flmt 0.01500 1 5 6 16 evolve_WFs_in_subspace 0.01300 2 6 7 10 modified_gram_schmidt 0.01200 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00500 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 28 m_Force_term_Elocal_and_Epc 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.302400 0.750000 0.270312 4.2804 5.3994 12.0465 1 1 1 !** 2 0.591733 0.750000 0.238718 8.3965 5.3994 10.6318 1 1 1 !** 3 0.268442 0.250000 0.208868 3.8020 1.7998 9.3075 1 1 1 !** 4 0.736333 0.250000 0.205134 10.4548 1.7998 9.1313 1 1 1 !** 5 0.005127 0.250000 0.153711 0.0620 1.7998 6.8537 1 1 1 !** 6 0.491389 0.250000 0.138850 6.9768 1.7998 6.1809 1 1 1 !** 7 0.000445 0.750000 0.094365 -0.0004 5.3994 4.2076 1 1 1 !** 8 0.501252 0.750000 0.081121 7.1212 5.3994 3.6067 1 1 1 !** 9 0.236750 0.750000 0.029094 3.3641 5.3994 1.2924 1 1 1 !** 10 0.764249 0.750000 0.029070 10.8642 5.3994 1.2803 1 1 1 !** 11 0.697600 0.250000 0.729688 9.8669 1.7998 32.5213 1 1 1 !** 12 0.408267 0.250000 0.761282 5.7509 1.7998 33.9360 1 1 1 !** 13 0.731558 0.750000 0.791132 10.3454 5.3994 35.2603 1 1 1 !** 14 0.263667 0.750000 0.794866 3.6926 5.3994 35.4365 1 1 1 !** 15 -0.005127 0.750000 0.846289 -0.1329 5.3994 37.7349 1 1 1 !** 16 0.508611 0.750000 0.861150 7.1705 5.3994 38.3869 1 1 1 !** 17 -0.000445 0.250000 0.905635 -0.0705 1.7998 40.3810 1 1 1 !** 18 0.498748 0.250000 0.918879 7.0262 1.7998 40.9611 1 1 1 !** 19 0.763250 0.250000 0.970906 10.7833 1.7998 43.2755 1 1 1 !** 20 0.235751 0.250000 0.970930 3.2832 1.7998 43.2875 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2182001183 -0.0000000000 -0.0207463962 b_vector -0.0000000000 7.1992289323 -0.0000000000 c_vector -0.0708434529 0.0000000000 44.5885681902 -- stress tensor obtained from iteration_unit_cell 307 -- 0.0000058885 -0.0000000000 -0.0000000280 -0.0000000000 0.0000016039 -0.0000000000 -0.0000000280 -0.0000000000 -0.0000008107 -- current cps and pos -- 4.2804335031 5.3994216993 12.0465377809 0.3023999720 0.7500000000 0.2703116960 8.3964610265 5.3994216993 10.6318095268 0.5917326069 0.7500000000 0.2387178211 3.8019657605 1.7998072331 9.3075385759 0.2684420413 0.2500000000 0.2088676125 10.4548012058 1.7998072331 9.1313419066 0.7363332559 0.2500000000 0.2051337044 0.0620130545 1.7998072331 6.8536508917 0.0051274056 0.2500000000 0.1537110866 6.9768325147 1.7998072331 6.1809186341 0.4913891389 0.2500000000 0.1388497868 -0.0003530767 5.3994216993 4.2076026133 0.0004453506 0.7500000000 0.0943652605 7.1211596017 5.3994216993 3.6066822239 0.5012523705 0.7500000000 0.0811212728 3.3641035721 5.3994216993 1.2923627329 0.2367504105 0.7500000000 0.0290943285 10.8641919621 5.3994216993 1.2803229540 0.7642494319 0.7500000000 0.0290697465 9.8669231622 1.7998072331 32.5212840130 0.6976000280 0.2500000000 0.7296883040 5.7508956388 1.7998072331 33.9360122672 0.4082673931 0.2500000000 0.7612821789 10.3453909048 5.3994216993 35.2602832181 0.7315579587 0.7500000000 0.7911323875 3.6925554596 5.3994216993 35.4364798874 0.2636667441 0.7500000000 0.7948662956 -0.1328565074 5.3994216993 37.7349172985 -0.0051274056 0.7500000000 0.8462889134 7.1705241507 5.3994216993 38.3869031598 0.5086108611 0.7500000000 0.8611502132 -0.0704903762 1.7998072331 40.3809655768 -0.0004453506 0.2500000000 0.9056347395 7.0261970636 1.7998072331 40.9611395700 0.4987476295 0.2500000000 0.9188787272 10.7832530932 1.7998072331 43.2754590611 0.7632495895 0.2500000000 0.9709056715 3.2831647033 1.7998072331 43.2874988399 0.2357505681 0.2500000000 0.9709302535 -- max. stress : 0.0000058885 -- -- force acting on the unit cell -- a_vector 0.0000837238 -0.0000000000 -0.0000003815 b_vector 0.0000000000 0.0000115466 0.0000000000 c_vector -0.0000016661 0.0000000000 -0.0000361457 !** WARNING dx dot dg is negative for history 4 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0002135323 -0.0000000000 -0.0000593864 b_vector 0.0000000000 0.0002349539 0.0000000000 c_vector -0.0001927682 -0.0000000000 -0.0037407069 max: 0.0037407069 -- new lattice -- a_vector 14.2184136506 -0.0000000000 -0.0208057826 b_vector -0.0000000000 7.1994638863 -0.0000000000 c_vector -0.0710362211 0.0000000000 44.5848274832 -- new cps and pos -- 4.2804459678 5.3995979147 12.0455086656 0.3023999720 0.7500000000 0.2703116960 8.3965413634 5.3995979147 10.6308814125 0.5917326069 0.7500000000 0.2387178211 3.8019828185 1.7998659716 9.3067413215 0.2684420413 0.2500000000 0.2088676125 10.4549188935 1.7998659716 9.1305308333 0.7363332559 0.2500000000 0.2051337044 0.0619845188 1.7998659716 6.8530755991 0.0051274056 0.2500000000 0.1537110866 6.9769106763 1.7998659716 6.1803700560 0.4913891389 0.2500000000 0.1388497868 -0.0003711722 5.3995979147 4.2072495941 0.0004453506 0.7500000000 0.0943652605 7.1212509977 5.3995979147 3.6063490055 0.5012523705 0.7500000000 0.0811212728 3.3641485175 5.3995979147 1.2922398398 0.2367504105 0.7500000000 0.0290943285 10.8643495503 5.3995979147 1.2801688266 0.7642494319 0.7500000000 0.0290697465 9.8669314617 1.7998659716 32.5185130350 0.6976000280 0.2500000000 0.7296883040 5.7508360662 1.7998659716 33.9331402881 0.4082673931 0.2500000000 0.7612821789 10.3453946110 5.3995979147 35.2572803791 0.7315579587 0.7500000000 0.7911323875 3.6924585360 5.3995979147 35.4334908673 0.2636667441 0.7500000000 0.7948662956 -0.1330207398 5.3995979147 37.7317518842 -0.0051274056 0.7500000000 0.8462889134 7.1704667532 5.3995979147 38.3836516447 0.5086108611 0.7500000000 0.8611502132 -0.0706650488 1.7998659716 40.3775778891 -0.0004453506 0.2500000000 0.9056347395 7.0261264318 1.7998659716 40.9576726952 0.4987476295 0.2500000000 0.9188787272 10.7832289120 1.7998659716 43.2717818609 0.7632495895 0.2500000000 0.9709056715 3.2830278792 1.7998659716 43.2838528740 0.2357505681 0.2500000000 0.9709302535 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4419 0.0000 0.0002 14.2184 -0.0000 -0.0710 0.0000 0.8727 0.0000 -0.0000 7.1995 0.0000 0.0007 -0.0000 0.1409 -0.0208 -0.0000 44.5848 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.21843 a2= 7.19946 a3= 44.58488 a.u. a = 90.00000 b = 90.17513 g = 90.00000 deg. axis angle 19.60612 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4419 0.0000 0.0002 14.2184 -0.0000 -0.0710 0.0000 0.8727 0.0000 -0.0000 7.1995 0.0000 0.0007 -0.0000 0.1409 -0.0208 -0.0000 44.5848 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.280445968 5.399597915 12.045508666 0.000000000 2 8.396541363 5.399597915 10.630881412 0.000000000 3 3.801982819 1.799865972 9.306741322 0.000000000 4 10.454918893 1.799865972 9.130530833 0.000000000 5 0.061984519 1.799865972 6.853075599 0.000000000 6 6.976910676 1.799865972 6.180370056 0.000000000 7 -0.000371172 5.399597915 4.207249594 0.000000000 8 7.121250998 5.399597915 3.606349005 0.000000000 9 3.364148518 5.399597915 1.292239840 0.000000000 10 10.864349550 5.399597915 1.280168827 0.000000000 11 9.866931462 1.799865972 32.518513035 0.000000000 12 5.750836066 1.799865972 33.933140288 0.000000000 13 10.345394611 5.399597915 35.257280379 0.000000000 14 3.692458536 5.399597915 35.433490867 0.000000000 15 -0.133020740 5.399597915 37.731751884 0.000000000 16 7.170466753 5.399597915 38.383651645 0.000000000 17 -0.070665049 1.799865972 40.377577889 0.000000000 18 7.026126432 1.799865972 40.957672695 0.000000000 19 10.783228912 1.799865972 43.271781861 0.000000000 20 3.283027879 1.799865972 43.283852874 0.000000000 === Symmetrized internal coordinates === 1 0.302399972 0.750000000 0.270311696 2 0.591732607 0.750000000 0.238717821 3 0.268442041 0.250000000 0.208867612 4 0.736333256 0.250000000 0.205133704 5 0.005127406 0.250000000 0.153711087 6 0.491389139 0.250000000 0.138849787 7 0.000445351 0.750000000 0.094365261 8 0.501252370 0.750000000 0.081121273 9 0.236750411 0.750000000 0.029094329 10 0.764249432 0.750000000 0.029069747 11 0.697600028 0.250000000 0.729688304 12 0.408267393 0.250000000 0.761282179 13 0.731557959 0.750000000 0.791132388 14 0.263666744 0.750000000 0.794866296 15 -0.005127406 0.750000000 0.846288913 16 0.508610861 0.750000000 0.861150213 17 -0.000445351 0.250000000 0.905634739 18 0.498747630 0.250000000 0.918878727 19 0.763249589 0.250000000 0.970905671 20 0.235750568 0.250000000 0.970930253 === Lattice parameters === a ,b ,c = 14.21842887 7.19946389 44.58488407 Bohr alpha,beta,gamma = 90.00000000 90.17512905 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 3.5997 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 3.5997 -0.0000 -1.0000 -0.0000 0.5000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 57 KNXP,KNYP,KNZP = 19 10 57 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 57 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 4947 39425 39425 !pwBS kgp_reduced = 39425 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 39425 !kgp = 39425 !kgp_reduced = 39425 !|| ista_kngp, iend_kngp = 1, 1972, mp_kngp = 1972, kngp = 39425 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 767 n_rGpv = 19 10 57 mmdim = 38 20 114 !pwBS: g_list size = 38 20 114 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 251967680 257409920 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 264972096 263084352 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1104 -0.3273 0.0703 -0.2500 -0.3750 0.5000 0.5000 2 -0.1104 -0.1091 0.0703 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 4960 4960 6145 !# JJT(=sum(iba)) = 9872 MEAN GRV = 3.99980559 !# pwbs kg_gamma = 0 ! iba( 1) = 4912, nbase( 4912, 1) = 6145 ! iba( 2) = 4960, nbase( 4960, 2) = 5571 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 1972, mp_kgpm = 1972, kgpm = 39425 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4912 <> !|| ik = 2 iba( 2) = 4960 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002092051627 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2092051627D-02 alf = 2.166667 aamin = 13.000000 ! kg = 39425 newldg = 13125 Ewald sum = 0.181123655273D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 16 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.83400 1 1 2 8 m_XC_cal_potential 0.08600 4 2 3 15 m_ES_Vnonlocal_W 0.03400 8 3 4 13 m_ES_WF_in_Rspace(1) 0.03300 42 4 5 11 betar_dot_Psi 0.02600 12 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 10 modified_gram_schmidt 0.01500 4 7 8 26 m_Force_term_drv_of_flmt 0.01500 1 8 9 16 evolve_WFs_in_subspace 0.01300 2 9 10 4 m_PP_local_part 0.01300 1 10 11 12 energy_eigen_values 0.01100 4 11 12 22 m_CD_softpart 0.00700 1 12 13 25 m_CD_mix_pulay 0.00100 1 13 14 6 m_IS_structure_factor 0.00100 1 14 15 28 m_Force_term_Elocal_and_Epc 0.00100 1 15 16 30 m_CD_wd_chgq 0.00100 1 16 <> ---- iteration(total, unitcell, ionic, elelctronic) = 11464 308 1 1 ---- TOTAL ENERGY FOR 11464 -TH ITER= -49.722679018685 edel = 0.288824D+02 : SOLVER = SUBMAT + PKOSUGI KI= 50.981910815002 HA= 196.060545681826 XC= -22.027657072159 LO= -473.441281047020 NL= 17.580147330306 EW= 181.123655273360 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1168, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines (11464) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06300 24.80 6 1 2 17 decide_correction_vector 0.05400 21.26 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04500 17.72 54 3 4 20 prepare_Hloc_phi 0.04000 15.75 6 4 5 15 m_ES_Vnonlocal_W 0.03300 12.99 8 5 6 8 m_XC_cal_potential 0.02300 9.06 2 6 7 11 betar_dot_Psi 0.02000 7.87 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.91 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.72 6 9 10 22 m_CD_softpart 0.00700 2.76 1 10 Total cputime of ( 11464 )-th iteration 0.25400 / 2483.974 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11465 308 1 2 ---- TOTAL ENERGY FOR 11465 -TH ITER= -75.889178436564 edel = -0.261665D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.725201256538 HA= 279.221784438008 XC= -24.262818557278 LO= -565.313903116306 NL= 20.617481209655 EW= 181.123655273360 PC= 0.000000000000 EN= -0.000578940541 PHYSICALLY CORRECT ENERGY = -75.888888966293 ### Warning(4202): Number of <> = 61, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11466 308 1 3 ---- TOTAL ENERGY FOR 11466 -TH ITER= -77.740856876673 edel = -0.185168D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.687667094616 HA= 274.712532436029 XC= -24.389043385477 LO= -560.503074616057 NL= 19.627406320857 EW= 181.123655273360 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11467 308 1 4 ---- TOTAL ENERGY FOR 11467 -TH ITER= -78.204551810526 edel = -0.463695D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.221635595690 HA= 270.958692488143 XC= -24.279020343832 LO= -556.125674420701 NL= 18.896159596814 EW= 181.123655273360 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11468 308 1 5 ---- TOTAL ENERGY FOR 11468 -TH ITER= -78.442800391799 edel = -0.238249D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.355503151729 HA= 267.034106580714 XC= -23.970467208934 LO= -550.628887488172 NL= 17.643289299504 EW= 181.123655273360 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11469 308 1 6 ---- TOTAL ENERGY FOR 11469 -TH ITER= -78.471742928208 edel = -0.289425D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.337719793280 HA= 266.319521607620 XC= -23.962082532258 LO= -549.880519216238 NL= 17.589962146029 EW= 181.123655273360 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11470 308 1 7 ---- TOTAL ENERGY FOR 11470 -TH ITER= -78.519484745442 edel = -0.477418D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.335398883926 HA= 264.595345920723 XC= -23.961674667711 LO= -548.116897055342 NL= 17.504686899601 EW= 181.123655273360 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11471 308 1 8 ---- TOTAL ENERGY FOR 11471 -TH ITER= -78.535071587328 edel = -0.155868D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.292308267704 HA= 263.917302261186 XC= -23.945873217264 LO= -547.384241804135 NL= 17.461777631821 EW= 181.123655273360 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 341, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11472 308 1 9 ---- TOTAL ENERGY FOR 11472 -TH ITER= -78.579160170503 edel = -0.440886D-01 : SOLVER = SUBMAT + RMM3 KI= 30.188591756743 HA= 261.177683146808 XC= -23.906367252563 LO= -544.587679089387 NL= 17.424955994535 EW= 181.123655273360 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1560, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines (11472) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 21.29 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02800 18.06 36 2 3 8 m_XC_cal_potential 0.02400 15.48 2 3 4 11 betar_dot_Psi 0.02000 12.90 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.68 2 5 6 10 modified_gram_schmidt 0.01200 7.74 2 6 7 22 m_CD_softpart 0.00700 4.52 1 7 8 12 energy_eigen_values 0.00600 3.87 2 8 9 23 m_CD_hardpart 0.00100 0.65 1 9 Total cputime of ( 11472 )-th iteration 0.15500 / 2485.917 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11473 308 1 10 ---- TOTAL ENERGY FOR 11473 -TH ITER= -78.591430774375 edel = -0.122706D-01 : SOLVER = SUBMAT + RMM3 KI= 30.134043173646 HA= 259.740023353357 XC= -23.886562238690 LO= -543.103640591851 NL= 17.401050255804 EW= 181.123655273360 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 474, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11474 308 1 11 ---- TOTAL ENERGY FOR 11474 -TH ITER= -78.593082715651 edel = -0.165194D-02 : SOLVER = SUBMAT + RMM3 KI= 30.145826054341 HA= 259.948486900109 XC= -23.890925793034 LO= -543.330904662401 NL= 17.410779511974 EW= 181.123655273360 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2769, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines (11474) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03200 20.78 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02800 18.18 36 2 3 8 m_XC_cal_potential 0.02300 14.94 2 3 4 11 betar_dot_Psi 0.02200 14.29 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.74 2 5 6 10 modified_gram_schmidt 0.01100 7.14 2 6 7 22 m_CD_softpart 0.00700 4.55 1 7 8 12 energy_eigen_values 0.00500 3.25 2 8 9 23 m_CD_hardpart 0.00100 0.65 1 9 Total cputime of ( 11474 )-th iteration 0.15400 / 2486.229 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11475 308 1 12 ---- TOTAL ENERGY FOR 11475 -TH ITER= -78.593645895990 edel = -0.563180D-03 : SOLVER = SUBMAT + RMM3 KI= 30.157106508730 HA= 259.365780660396 XC= -23.893996355276 LO= -542.764426787558 NL= 17.418234804357 EW= 181.123655273360 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3501, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11476 308 1 13 ---- TOTAL ENERGY FOR 11476 -TH ITER= -78.602197302373 edel = -0.855141D-02 : SOLVER = SUBMAT + RMM3 KI= 30.119098619326 HA= 258.071856693816 XC= -23.878816861005 LO= -541.443308241782 NL= 17.405317213910 EW= 181.123655273360 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3828, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11477 308 1 14 ---- TOTAL ENERGY FOR 11477 -TH ITER= -78.603558337251 edel = -0.136103D-02 : SOLVER = SUBMAT + RMM3 KI= 30.076025857929 HA= 256.823995644126 XC= -23.861102910018 LO= -540.151812991826 NL= 17.385680789178 EW= 181.123655273360 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3006, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11478 308 1 15 ---- TOTAL ENERGY FOR 11478 -TH ITER= -78.604516176859 edel = -0.957840D-03 : SOLVER = SUBMAT + RMM3 KI= 30.060352512448 HA= 256.905344144082 XC= -23.856141115620 LO= -540.207624255642 NL= 17.369897264512 EW= 181.123655273360 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1225, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11479 308 1 16 ---- TOTAL ENERGY FOR 11479 -TH ITER= -78.604887530405 edel = -0.371354D-03 : SOLVER = SUBMAT + RMM3 KI= 30.059173723101 HA= 257.185683172304 XC= -23.855949998986 LO= -540.489871244305 NL= 17.372421544120 EW= 181.123655273360 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11480 308 1 17 ---- TOTAL ENERGY FOR 11480 -TH ITER= -78.605017071351 edel = -0.129541D-03 : SOLVER = SUBMAT + RMM3 KI= 30.064054703708 HA= 257.370231367234 XC= -23.858235854537 LO= -540.680493265453 NL= 17.375770704337 EW= 181.123655273360 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11481 308 1 18 ---- TOTAL ENERGY FOR 11481 -TH ITER= -78.604986188433 edel = 0.308829D-04 : SOLVER = SUBMAT + RMM3 KI= 30.065198879329 HA= 257.460364787262 XC= -23.858690659654 LO= -540.772209853793 NL= 17.376695385063 EW= 181.123655273360 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11482 308 1 19 ---- TOTAL ENERGY FOR 11482 -TH ITER= -78.605023882321 edel = -0.376939D-04 : SOLVER = SUBMAT + RMM3 KI= 30.063546926671 HA= 257.405540652102 XC= -23.857945279761 LO= -540.716062814831 NL= 17.376241360137 EW= 181.123655273360 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11483 308 1 20 ---- TOTAL ENERGY FOR 11483 -TH ITER= -78.605043402482 edel = -0.195202D-04 : SOLVER = SUBMAT + RMM3 KI= 30.062239459674 HA= 257.331200091659 XC= -23.857368676396 LO= -540.640836316123 NL= 17.376066765343 EW= 181.123655273360 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11484 308 1 21 ---- TOTAL ENERGY FOR 11484 -TH ITER= -78.605045649024 edel = -0.224654D-05 : SOLVER = SUBMAT + RMM3 KI= 30.061663615449 HA= 257.299853978747 XC= -23.857140031436 LO= -540.608880467370 NL= 17.375801982226 EW= 181.123655273360 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11485 308 1 22 ---- TOTAL ENERGY FOR 11485 -TH ITER= -78.605045789265 edel = -0.140241D-06 : SOLVER = SUBMAT + RMM3 KI= 30.061346937169 HA= 257.289197519713 XC= -23.857004250034 LO= -540.597871097691 NL= 17.375629828218 EW= 181.123655273360 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11486 308 1 23 ---- TOTAL ENERGY FOR 11486 -TH ITER= -78.605046411805 edel = -0.622540D-06 : SOLVER = SUBMAT + RMM3 KI= 30.061522602429 HA= 257.295805366569 XC= -23.857081155339 LO= -540.604677667180 NL= 17.375729168355 EW= 181.123655273360 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11487 308 1 24 ---- TOTAL ENERGY FOR 11487 -TH ITER= -78.605046648822 edel = -0.237017D-06 : SOLVER = SUBMAT + RMM3 KI= 30.061556669968 HA= 257.297673871378 XC= -23.857094166947 LO= -540.606589808945 NL= 17.375751512363 EW= 181.123655273360 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11488 308 1 25 ---- TOTAL ENERGY FOR 11488 -TH ITER= -78.605046890101 edel = -0.241279D-06 : SOLVER = SUBMAT + RMM3 KI= 30.061763463663 HA= 257.307320198084 XC= -23.857176841695 LO= -540.616477311058 NL= 17.375868327544 EW= 181.123655273360 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11489 308 1 26 ---- TOTAL ENERGY FOR 11489 -TH ITER= -78.605046932973 edel = -0.428720D-07 : SOLVER = SUBMAT + RMM3 KI= 30.061783437703 HA= 257.309675542561 XC= -23.857181970314 LO= -540.618847917202 NL= 17.375868700918 EW= 181.123655273360 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11490 308 1 27 ---- TOTAL ENERGY FOR 11490 -TH ITER= -78.605046973353 edel = -0.403794D-07 : SOLVER = SUBMAT + RMM3 KI= 30.061734358830 HA= 257.307208014843 XC= -23.857162788611 LO= -540.616322785601 NL= 17.375840953826 EW= 181.123655273360 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11491 308 1 28 ---- TOTAL ENERGY FOR 11491 -TH ITER= -78.605046993998 edel = -0.206453D-07 : SOLVER = SUBMAT + RMM3 KI= 30.061701607903 HA= 257.306370613452 XC= -23.857149621713 LO= -540.615453072384 NL= 17.375828205384 EW= 181.123655273360 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11492 308 1 29 ---- TOTAL ENERGY FOR 11492 -TH ITER= -78.605046995347 edel = -0.134916D-08 : SOLVER = SUBMAT + RMM3 KI= 30.061690221515 HA= 257.305911395475 XC= -23.857145440446 LO= -540.614980575664 NL= 17.375822130412 EW= 181.123655273360 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1349D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 11492 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.280446 5.399598 12.045509 -0.000071 0.000000 0.000982 0.000984 !forc 2 11 9.866931 1.799866 32.518513 0.000071 0.000000 -0.000982 0.000984 !forc 3 2 8.396541 5.399598 10.630881 -0.000006 0.000000 0.000928 0.000928 !forc 4 12 5.750836 1.799866 33.933140 0.000006 0.000000 -0.000928 0.000928 !forc 5 4 10.454919 1.799866 9.130531 0.000001 0.000000 0.000812 0.000812 !forc 6 14 3.692459 5.399598 35.433491 -0.000001 0.000000 -0.000812 0.000812 !forc 7 13 10.345395 5.399598 35.257280 0.000010 0.000000 -0.000782 0.000782 !forc 8 3 3.801983 1.799866 9.306741 -0.000010 0.000000 0.000782 0.000782 !forc 9 5 0.061985 1.799866 6.853076 -0.000006 0.000000 0.000531 0.000531 !forc 10 15 -0.133021 5.399598 37.731752 0.000006 0.000000 -0.000531 0.000531 STRESS TENSOR KI 0.0043657127 -0.0000000000 0.0000095931 -0.0000000000 0.0043757711 -0.0000000000 0.0000095931 -0.0000000000 0.0044321629 STRESS TENSOR G1 -0.0004324578 0.0000000000 -0.0000046471 0.0000000000 -0.0004307576 -0.0000000000 -0.0000046471 -0.0000000000 -0.0004426800 STRESS TENSOR G2 0.0003065107 -0.0000000000 0.0000030805 -0.0000000000 0.0003064412 0.0000000000 0.0000030805 0.0000000000 0.0003126582 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014755308 0.0000000000 -0.0000000000 0.0000000000 -0.0014755308 -0.0000000000 0.0000000000 -0.0000000000 -0.0014755308 STRESS TENSOR XC -0.0016014780 0.0000000000 -0.0000015665 0.0000000000 -0.0015998471 -0.0000000000 -0.0000015665 -0.0000000000 -0.0016055527 STRESS TENSOR LO -0.1139155399 0.0000000000 0.0010496926 0.0000000000 -0.1158785711 -0.0000000000 0.0010496926 -0.0000000000 0.1093767650 STRESS TENSOR HA 0.0548294144 -0.0000000000 -0.0003375653 -0.0000000000 0.0556502774 0.0000000000 -0.0003375653 0.0000000000 -0.0541013234 STRESS TENSOR NL 0.0053401800 -0.0000000000 -0.0000542252 -0.0000000000 0.0053430547 -0.0000000000 -0.0000542252 -0.0000000000 0.0053097659 STRESS TENSOR EW 0.0509876096 -0.0000000000 -0.0006659295 -0.0000000000 0.0521108704 0.0000000000 -0.0006659295 0.0000000000 -0.0634124374 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000058988 -0.0000000000 -0.0000000009 -0.0000000000 0.0000015554 0.0000000000 -0.0000000009 0.0000000000 -0.0000006197 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000058988 -0.0000000000 -0.0000000009 -0.0000000000 0.0000015554 0.0000000000 -0.0000000009 0.0000000000 -0.0000006197 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.28044597 5.39959791 12.04550867 0.3024000 0.7500000 0.2703117 !ion 2 8.39654136 5.39959791 10.63088141 0.5917326 0.7500000 0.2387178 !ion 3 3.80198282 1.79986597 9.30674132 0.2684420 0.2500000 0.2088676 !ion 4 10.45491889 1.79986597 9.13053083 0.7363333 0.2500000 0.2051337 !ion 5 0.06198452 1.79986597 6.85307560 0.0051274 0.2500000 0.1537111 !ion 6 6.97691068 1.79986597 6.18037006 0.4913891 0.2500000 0.1388498 !ion 7 -0.00037117 5.39959791 4.20724959 0.0004454 0.7500000 0.0943653 !ion 8 7.12125100 5.39959791 3.60634901 0.5012524 0.7500000 0.0811213 !ion 9 3.36414852 5.39959791 1.29223984 0.2367504 0.7500000 0.0290943 !ion 10 10.86434955 5.39959791 1.28016883 0.7642494 0.7500000 0.0290697 !ion 11 9.86693146 1.79986597 32.51851303 0.6976000 0.2500000 0.7296883 !ion 12 5.75083607 1.79986597 33.93314029 0.4082674 0.2500000 0.7612822 !ion 13 10.34539461 5.39959791 35.25728038 0.7315580 0.7500000 0.7911324 !ion 14 3.69245854 5.39959791 35.43349087 0.2636667 0.7500000 0.7948663 !ion 15 -0.13302074 5.39959791 37.73175188 -0.0051274 0.7500000 0.8462889 !ion 16 7.17046675 5.39959791 38.38365164 0.5086109 0.7500000 0.8611502 !ion 17 -0.07066505 1.79986597 40.37757789 -0.0004454 0.2500000 0.9056347 !ion 18 7.02612643 1.79986597 40.95767270 0.4987476 0.2500000 0.9188787 !ion 19 10.78322891 1.79986597 43.27178186 0.7632496 0.2500000 0.9709057 !ion 20 3.28302788 1.79986597 43.28385287 0.2357506 0.2500000 0.9709303 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.06201939 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.013620 0.024093 0.031148 0.078589 0.089986 0.106295 ik = 2 0.037387 0.050022 0.056703 0.106241 0.107578 0.137624 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07400 3 1 2 15 m_ES_Vnonlocal_W 0.03300 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02600 36 3 4 11 betar_dot_Psi 0.02000 10 4 5 16 evolve_WFs_in_subspace 0.01500 2 5 6 26 m_Force_term_drv_of_flmt 0.01500 1 6 7 10 modified_gram_schmidt 0.01200 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00600 2 9 10 25 m_CD_mix_pulay 0.00200 1 10 11 30 m_CD_wd_chgq 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.302400 0.750000 0.270312 4.2804 5.3996 12.0455 1 1 1 !** 2 0.591733 0.750000 0.238718 8.3965 5.3996 10.6309 1 1 1 !** 3 0.268442 0.250000 0.208868 3.8020 1.7999 9.3067 1 1 1 !** 4 0.736333 0.250000 0.205134 10.4549 1.7999 9.1305 1 1 1 !** 5 0.005127 0.250000 0.153711 0.0620 1.7999 6.8531 1 1 1 !** 6 0.491389 0.250000 0.138850 6.9769 1.7999 6.1804 1 1 1 !** 7 0.000445 0.750000 0.094365 -0.0004 5.3996 4.2072 1 1 1 !** 8 0.501252 0.750000 0.081121 7.1213 5.3996 3.6063 1 1 1 !** 9 0.236750 0.750000 0.029094 3.3641 5.3996 1.2922 1 1 1 !** 10 0.764249 0.750000 0.029070 10.8643 5.3996 1.2802 1 1 1 !** 11 0.697600 0.250000 0.729688 9.8669 1.7999 32.5185 1 1 1 !** 12 0.408267 0.250000 0.761282 5.7508 1.7999 33.9331 1 1 1 !** 13 0.731558 0.750000 0.791132 10.3454 5.3996 35.2573 1 1 1 !** 14 0.263667 0.750000 0.794866 3.6925 5.3996 35.4335 1 1 1 !** 15 -0.005127 0.750000 0.846289 -0.1330 5.3996 37.7318 1 1 1 !** 16 0.508611 0.750000 0.861150 7.1705 5.3996 38.3837 1 1 1 !** 17 -0.000445 0.250000 0.905635 -0.0707 1.7999 40.3776 1 1 1 !** 18 0.498748 0.250000 0.918879 7.0261 1.7999 40.9577 1 1 1 !** 19 0.763250 0.250000 0.970906 10.7832 1.7999 43.2718 1 1 1 !** 20 0.235751 0.250000 0.970930 3.2830 1.7999 43.2839 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2184136506 -0.0000000000 -0.0208057826 b_vector -0.0000000000 7.1994638863 -0.0000000000 c_vector -0.0710362211 0.0000000000 44.5848274832 -- stress tensor obtained from iteration_unit_cell 308 -- 0.0000058988 -0.0000000000 -0.0000000009 -0.0000000000 0.0000015554 0.0000000000 -0.0000000009 0.0000000000 -0.0000006197 -- current cps and pos -- 4.2804459678 5.3995979147 12.0455086656 0.3023999720 0.7500000000 0.2703116960 8.3965413634 5.3995979147 10.6308814125 0.5917326069 0.7500000000 0.2387178211 3.8019828185 1.7998659716 9.3067413215 0.2684420413 0.2500000000 0.2088676125 10.4549188935 1.7998659716 9.1305308333 0.7363332559 0.2500000000 0.2051337044 0.0619845188 1.7998659716 6.8530755991 0.0051274056 0.2500000000 0.1537110866 6.9769106763 1.7998659716 6.1803700560 0.4913891389 0.2500000000 0.1388497868 -0.0003711722 5.3995979147 4.2072495941 0.0004453506 0.7500000000 0.0943652605 7.1212509977 5.3995979147 3.6063490055 0.5012523705 0.7500000000 0.0811212728 3.3641485175 5.3995979147 1.2922398398 0.2367504105 0.7500000000 0.0290943285 10.8643495503 5.3995979147 1.2801688266 0.7642494319 0.7500000000 0.0290697465 9.8669314617 1.7998659716 32.5185130350 0.6976000280 0.2500000000 0.7296883040 5.7508360662 1.7998659716 33.9331402881 0.4082673931 0.2500000000 0.7612821789 10.3453946110 5.3995979147 35.2572803791 0.7315579587 0.7500000000 0.7911323875 3.6924585360 5.3995979147 35.4334908673 0.2636667441 0.7500000000 0.7948662956 -0.1330207398 5.3995979147 37.7317518842 -0.0051274056 0.7500000000 0.8462889134 7.1704667532 5.3995979147 38.3836516447 0.5086108611 0.7500000000 0.8611502132 -0.0706650488 1.7998659716 40.3775778891 -0.0004453506 0.2500000000 0.9056347395 7.0261264318 1.7998659716 40.9576726952 0.4987476295 0.2500000000 0.9188787272 10.7832289120 1.7998659716 43.2717818609 0.7632495895 0.2500000000 0.9709056715 3.2830278792 1.7998659716 43.2838528740 0.2357505681 0.2500000000 0.9709302535 -- max. stress : 0.0000058988 -- -- force acting on the unit cell -- a_vector 0.0000838709 -0.0000000000 0.0000000008 b_vector -0.0000000000 0.0000111978 0.0000000000 c_vector -0.0000004571 0.0000000000 -0.0000276304 !** WARNING dx dot dg is negative for history 3 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0004165882 -0.0000000000 -0.0000519034 b_vector 0.0000000000 0.0002329084 0.0000000000 c_vector -0.0001696238 -0.0000000000 -0.0032703938 max: 0.0032703938 -- new lattice -- a_vector 14.2188302389 -0.0000000000 -0.0208576861 b_vector -0.0000000000 7.1996967946 -0.0000000000 c_vector -0.0712058448 0.0000000000 44.5815570895 -- new cps and pos -- 4.2805260928 5.3997725960 12.0446089444 0.3023999720 0.7500000000 0.2703116960 8.3967473800 5.3997725960 10.6300699982 0.5917326069 0.7500000000 0.2387178211 3.8020592194 1.7999241987 9.3060443091 0.2684420413 0.2500000000 0.2088676125 10.4551908457 1.7999241987 9.1298217471 0.7363332559 0.2500000000 0.2051337044 0.0619605817 1.7999241987 6.8525726372 0.0051274056 0.2500000000 0.1537110866 6.9770918311 1.7999241987 6.1798904577 0.4913891389 0.2500000000 0.1388497868 -0.0003869933 5.3997725960 4.2069409594 0.0004453506 0.7500000000 0.0943652605 7.1214460535 5.3997725960 3.6060576902 0.5012523705 0.7500000000 0.0811212728 3.3642422099 5.3997725960 1.2921324017 0.2367504105 0.7500000000 0.0290943285 10.8646629967 5.3997725960 1.2800340899 0.7642494319 0.7500000000 0.0290697465 9.8670983012 1.7999241987 32.5160904590 0.6976000280 0.2500000000 0.7296883040 5.7508770140 1.7999241987 33.9306294052 0.4082673931 0.2500000000 0.7612821789 10.3455651746 5.3997725960 35.2546550943 0.7315579587 0.7500000000 0.7911323875 3.6924335483 5.3997725960 35.4308776563 0.2636667441 0.7500000000 0.7948662956 -0.1331664266 5.3997725960 37.7289844523 -0.0051274056 0.7500000000 0.8462889134 7.1705325630 5.3997725960 38.3808089457 0.5086108611 0.7500000000 0.8611502132 -0.0708188515 1.7999241987 40.3746161300 -0.0004453506 0.2500000000 0.9056347395 7.0261783405 1.7999241987 40.9546417132 0.4987476295 0.2500000000 0.9188787272 10.7833821842 1.7999241987 43.2685670017 0.7632495895 0.2500000000 0.9709056715 3.2829613973 1.7999241987 43.2806653135 0.2357505681 0.2500000000 0.9709302535 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4419 0.0000 0.0002 14.2188 -0.0000 -0.0712 0.0000 0.8727 0.0000 -0.0000 7.1997 0.0000 0.0007 -0.0000 0.1409 -0.0209 -0.0000 44.5816 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.21885 a2= 7.19970 a3= 44.58161 a.u. a = 90.00000 b = 90.17556 g = 90.00000 deg. axis angle 19.60784 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4419 0.0000 0.0002 14.2188 -0.0000 -0.0712 0.0000 0.8727 0.0000 -0.0000 7.1997 0.0000 0.0007 -0.0000 0.1409 -0.0209 -0.0000 44.5816 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.280526093 5.399772596 12.044608944 0.000000000 2 8.396747380 5.399772596 10.630069998 0.000000000 3 3.802059219 1.799924199 9.306044309 0.000000000 4 10.455190846 1.799924199 9.129821747 0.000000000 5 0.061960582 1.799924199 6.852572637 0.000000000 6 6.977091831 1.799924199 6.179890458 0.000000000 7 -0.000386993 5.399772596 4.206940959 0.000000000 8 7.121446053 5.399772596 3.606057690 0.000000000 9 3.364242210 5.399772596 1.292132402 0.000000000 10 10.864662997 5.399772596 1.280034090 0.000000000 11 9.867098301 1.799924199 32.516090459 0.000000000 12 5.750877014 1.799924199 33.930629405 0.000000000 13 10.345565175 5.399772596 35.254655094 0.000000000 14 3.692433548 5.399772596 35.430877656 0.000000000 15 -0.133166427 5.399772596 37.728984452 0.000000000 16 7.170532563 5.399772596 38.380808946 0.000000000 17 -0.070818852 1.799924199 40.374616130 0.000000000 18 7.026178341 1.799924199 40.954641713 0.000000000 19 10.783382184 1.799924199 43.268567002 0.000000000 20 3.282961397 1.799924199 43.280665314 0.000000000 === Symmetrized internal coordinates === 1 0.302399972 0.750000000 0.270311696 2 0.591732607 0.750000000 0.238717821 3 0.268442041 0.250000000 0.208867612 4 0.736333256 0.250000000 0.205133704 5 0.005127406 0.250000000 0.153711087 6 0.491389139 0.250000000 0.138849787 7 0.000445351 0.750000000 0.094365261 8 0.501252370 0.750000000 0.081121273 9 0.236750411 0.750000000 0.029094329 10 0.764249432 0.750000000 0.029069747 11 0.697600028 0.250000000 0.729688304 12 0.408267393 0.250000000 0.761282179 13 0.731557959 0.750000000 0.791132388 14 0.263666744 0.750000000 0.794866296 15 -0.005127406 0.750000000 0.846288913 16 0.508610861 0.750000000 0.861150213 17 -0.000445351 0.250000000 0.905634739 18 0.498747630 0.250000000 0.918878727 19 0.763249589 0.250000000 0.970905671 20 0.235750568 0.250000000 0.970930253 === Lattice parameters === a ,b ,c = 14.21884554 7.19969679 44.58161395 Bohr alpha,beta,gamma = 90.00000000 90.17556043 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 3.5998 0.0000 1.0000 0.0000 0.5000 -0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 3.5998 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 57 KNXP,KNYP,KNZP = 19 10 57 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 57 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 4947 39423 39423 !pwBS kgp_reduced = 39423 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 39423 !kgp = 39423 !kgp_reduced = 39423 !|| ista_kngp, iend_kngp = 1, 1972, mp_kngp = 1972, kngp = 39423 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 767 n_rGpv = 19 10 57 mmdim = 38 20 114 !pwBS: g_list size = 38 20 114 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 263084480 264375872 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 262178112 262178240 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1104 -0.3273 0.0703 -0.2500 -0.3750 0.5000 0.5000 2 -0.1104 -0.1091 0.0703 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 4958 4958 6145 !# JJT(=sum(iba)) = 9870 MEAN GRV = 3.99968618 !# pwbs kg_gamma = 0 ! iba( 1) = 4912, nbase( 4912, 1) = 6145 ! iba( 2) = 4958, nbase( 4958, 2) = 5571 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 1972, mp_kgpm = 1972, kgpm = 39423 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4912 <> !|| ik = 2 iba( 2) = 4958 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002092076140 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2092076140D-02 alf = 2.166667 aamin = 13.000000 ! kg = 39423 newldg = 13125 Ewald sum = 0.181087892982D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.82100 1 1 2 8 m_XC_cal_potential 0.08600 4 2 3 15 m_ES_Vnonlocal_W 0.03300 8 3 4 13 m_ES_WF_in_Rspace(1) 0.03100 42 4 5 11 betar_dot_Psi 0.02400 12 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 10 modified_gram_schmidt 0.01500 4 7 8 16 evolve_WFs_in_subspace 0.01500 2 8 9 26 m_Force_term_drv_of_flmt 0.01500 1 9 10 4 m_PP_local_part 0.01200 1 10 11 12 energy_eigen_values 0.01100 4 11 12 22 m_CD_softpart 0.00700 1 12 13 25 m_CD_mix_pulay 0.00200 1 13 14 6 m_IS_structure_factor 0.00100 1 14 15 30 m_CD_wd_chgq 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 11493 309 1 1 ---- TOTAL ENERGY FOR 11493 -TH ITER= -50.094662416644 edel = 0.285104D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.007309803456 HA= 201.946813373861 XC= -22.013104144188 LO= -479.713746682975 NL= 17.590277434406 EW= 181.087892982441 PC= 0.000000000000 EN= -0.000105183645 PHYSICALLY CORRECT ENERGY = -50.094609824821 ### Warning(4202): Number of <> = 829, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines (11493) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05900 23.05 6 1 2 17 decide_correction_vector 0.05600 21.88 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.41 54 3 4 20 prepare_Hloc_phi 0.03900 15.23 6 4 5 15 m_ES_Vnonlocal_W 0.03700 14.45 8 5 6 11 betar_dot_Psi 0.02600 10.16 10 6 7 8 m_XC_cal_potential 0.02400 9.38 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.86 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.30 6 9 10 22 m_CD_softpart 0.00700 2.73 1 10 Total cputime of ( 11493 )-th iteration 0.25600 / 2490.320 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11494 309 1 2 ---- TOTAL ENERGY FOR 11494 -TH ITER= -76.162735534492 edel = -0.260681D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.842480490857 HA= 273.396774702839 XC= -24.332309841672 LO= -559.967683954104 NL= 20.810110085148 EW= 181.087892982441 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11495 309 1 3 ---- TOTAL ENERGY FOR 11495 -TH ITER= -77.819848412406 edel = -0.165711D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.666316031424 HA= 272.827764013640 XC= -24.398892713539 LO= -558.618491025627 NL= 19.615562299256 EW= 181.087892982441 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11496 309 1 4 ---- TOTAL ENERGY FOR 11496 -TH ITER= -78.217293001112 edel = -0.397445D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.209693618526 HA= 270.608747824373 XC= -24.277925727355 LO= -555.727264826109 NL= 18.881563127013 EW= 181.087892982441 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11497 309 1 5 ---- TOTAL ENERGY FOR 11497 -TH ITER= -78.431782948870 edel = -0.214490D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.376591977324 HA= 267.324818685159 XC= -23.978067103959 LO= -550.920906445961 NL= 17.677886956125 EW= 181.087892982441 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11498 309 1 6 ---- TOTAL ENERGY FOR 11498 -TH ITER= -78.464415122995 edel = -0.326322D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.358455739531 HA= 266.530379063867 XC= -23.969685144061 LO= -550.086727111173 NL= 17.615269346399 EW= 181.087892982441 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11499 309 1 7 ---- TOTAL ENERGY FOR 11499 -TH ITER= -78.525046121976 edel = -0.606310D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.317215015257 HA= 264.316465645759 XC= -23.955446977716 LO= -547.777379262226 NL= 17.486206474510 EW= 181.087892982441 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11500 309 1 8 ---- TOTAL ENERGY FOR 11500 -TH ITER= -78.551510812889 edel = -0.264647D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.233516825158 HA= 263.041595805941 XC= -23.925213805277 LO= -546.407477026242 NL= 17.418174405091 EW= 181.087892982441 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 626, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11501 309 1 9 ---- TOTAL ENERGY FOR 11501 -TH ITER= -78.592254632594 edel = -0.407438D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.157378063265 HA= 259.838009381523 XC= -23.896170154751 LO= -543.200780130436 NL= 17.421415225364 EW= 181.087892982441 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1545, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11502 309 1 10 ---- TOTAL ENERGY FOR 11502 -TH ITER= -78.597401497591 edel = -0.514686D-02 : SOLVER = SUBMAT + PKOSUGI KI= 30.140089446860 HA= 259.075941353607 XC= -23.889849348543 LO= -542.425406327335 NL= 17.413930395379 EW= 181.087892982441 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2916, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11503 309 1 11 ---- TOTAL ENERGY FOR 11503 -TH ITER= -78.599523593570 edel = -0.212210D-02 : SOLVER = SUBMAT + RMM3 KI= 30.129078687592 HA= 258.947714742062 XC= -23.883633463955 LO= -542.285496039079 NL= 17.404919497369 EW= 181.087892982441 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3149, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines (11503) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 21.15 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02900 18.59 36 2 3 8 m_XC_cal_potential 0.02300 14.74 2 3 4 11 betar_dot_Psi 0.02100 13.46 10 4 5 16 evolve_WFs_in_subspace 0.01400 8.97 2 5 6 10 modified_gram_schmidt 0.01300 8.33 2 6 7 22 m_CD_softpart 0.00700 4.49 1 7 8 12 energy_eigen_values 0.00600 3.85 2 8 9 25 m_CD_mix_pulay 0.00100 0.64 1 9 Total cputime of ( 11503 )-th iteration 0.15600 / 2492.788 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11504 309 1 12 ---- TOTAL ENERGY FOR 11504 -TH ITER= -78.601880345417 edel = -0.235675D-02 : SOLVER = SUBMAT + RMM3 KI= 30.116689761755 HA= 258.475270602015 XC= -23.878963381643 LO= -541.802600631977 NL= 17.399830321993 EW= 181.087892982441 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3579, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11505 309 1 13 ---- TOTAL ENERGY FOR 11505 -TH ITER= -78.604278301355 edel = -0.239796D-02 : SOLVER = SUBMAT + RMM3 KI= 30.094716003437 HA= 257.675951494858 XC= -23.869632342822 LO= -540.993043197669 NL= 17.399836758401 EW= 181.087892982441 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3865, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11506 309 1 14 ---- TOTAL ENERGY FOR 11506 -TH ITER= -78.604804174179 edel = -0.525873D-03 : SOLVER = SUBMAT + RMM3 KI= 30.079841587076 HA= 257.417223429893 XC= -23.863456501330 LO= -540.711604244983 NL= 17.385298572725 EW= 181.087892982441 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1805, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11507 309 1 15 ---- TOTAL ENERGY FOR 11507 -TH ITER= -78.604874127377 edel = -0.699532D-04 : SOLVER = SUBMAT + RMM3 KI= 30.074137936553 HA= 257.512391053685 XC= -23.861591379878 LO= -540.798965531760 NL= 17.381260811582 EW= 181.087892982441 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 899, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11508 309 1 16 ---- TOTAL ENERGY FOR 11508 -TH ITER= -78.604982033070 edel = -0.107906D-03 : SOLVER = SUBMAT + RMM3 KI= 30.063334032154 HA= 257.264603857504 XC= -23.857696546262 LO= -540.538450346696 NL= 17.375333987789 EW= 181.087892982441 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11509 309 1 17 ---- TOTAL ENERGY FOR 11509 -TH ITER= -78.605010624833 edel = -0.285918D-04 : SOLVER = SUBMAT + RMM3 KI= 30.063237953735 HA= 257.342360161916 XC= -23.857857645285 LO= -540.615675546479 NL= 17.375031468839 EW= 181.087892982441 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11510 309 1 18 ---- TOTAL ENERGY FOR 11510 -TH ITER= -78.605021030313 edel = -0.104055D-04 : SOLVER = SUBMAT + RMM3 KI= 30.061720028711 HA= 257.308866596148 XC= -23.857270846715 LO= -540.581147337282 NL= 17.374917546384 EW= 181.087892982441 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11511 309 1 19 ---- TOTAL ENERGY FOR 11511 -TH ITER= -78.605026116868 edel = -0.508655D-05 : SOLVER = SUBMAT + RMM3 KI= 30.061880955795 HA= 257.274529351205 XC= -23.857254152261 LO= -540.548156668393 NL= 17.376081414346 EW= 181.087892982441 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11512 309 1 20 ---- TOTAL ENERGY FOR 11512 -TH ITER= -78.605026619266 edel = -0.502399D-06 : SOLVER = SUBMAT + RMM3 KI= 30.061497611600 HA= 257.252504188463 XC= -23.857091349830 LO= -540.525728239507 NL= 17.375898187567 EW= 181.087892982441 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11513 309 1 21 ---- TOTAL ENERGY FOR 11513 -TH ITER= -78.605027912840 edel = -0.129357D-05 : SOLVER = SUBMAT + RMM3 KI= 30.061800888725 HA= 257.264696907358 XC= -23.857206364181 LO= -540.538281083496 NL= 17.376068756315 EW= 181.087892982441 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11514 309 1 22 ---- TOTAL ENERGY FOR 11514 -TH ITER= -78.605028175987 edel = -0.263148D-06 : SOLVER = SUBMAT + RMM3 KI= 30.061799824303 HA= 257.265346775322 XC= -23.857198784530 LO= -540.538908057173 NL= 17.376039083651 EW= 181.087892982441 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11515 309 1 23 ---- TOTAL ENERGY FOR 11515 -TH ITER= -78.605028402694 edel = -0.226707D-06 : SOLVER = SUBMAT + RMM3 KI= 30.061802457998 HA= 257.270700905684 XC= -23.857206692174 LO= -540.544209790202 NL= 17.375991733559 EW= 181.087892982441 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11516 309 1 24 ---- TOTAL ENERGY FOR 11516 -TH ITER= -78.605028478004 edel = -0.753105D-07 : SOLVER = SUBMAT + RMM3 KI= 30.061757241553 HA= 257.271037232408 XC= -23.857189683805 LO= -540.544503923320 NL= 17.375977672720 EW= 181.087892982441 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11517 309 1 25 ---- TOTAL ENERGY FOR 11517 -TH ITER= -78.605028560953 edel = -0.829489D-07 : SOLVER = SUBMAT + RMM3 KI= 30.061725975291 HA= 257.270888131483 XC= -23.857176125592 LO= -540.544340492291 NL= 17.375980967715 EW= 181.087892982441 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11518 309 1 26 ---- TOTAL ENERGY FOR 11518 -TH ITER= -78.605028579101 edel = -0.181481D-07 : SOLVER = SUBMAT + RMM3 KI= 30.061688870513 HA= 257.270558525204 XC= -23.857162600037 LO= -540.543970421377 NL= 17.375964064157 EW= 181.087892982441 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11519 309 1 27 ---- TOTAL ENERGY FOR 11519 -TH ITER= -78.605028586610 edel = -0.750896D-08 : SOLVER = SUBMAT + RMM3 KI= 30.061684283762 HA= 257.270378630547 XC= -23.857160918450 LO= -540.543785759289 NL= 17.375962194379 EW= 181.087892982441 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11520 309 1 28 ---- TOTAL ENERGY FOR 11520 -TH ITER= -78.605028591658 edel = -0.504782D-08 : SOLVER = SUBMAT + RMM3 KI= 30.061695589158 HA= 257.270479759159 XC= -23.857164378955 LO= -540.543904106951 NL= 17.375971563490 EW= 181.087892982441 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11521 309 1 29 ---- TOTAL ENERGY FOR 11521 -TH ITER= -78.605028594172 edel = -0.251423D-08 : SOLVER = SUBMAT + RMM3 KI= 30.061695381870 HA= 257.270305239568 XC= -23.857164352999 LO= -540.543736250563 NL= 17.375978405511 EW= 181.087892982441 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11522 309 1 30 ---- TOTAL ENERGY FOR 11522 -TH ITER= -78.605028595525 edel = -0.135233D-08 : SOLVER = SUBMAT + RMM3 KI= 30.061681486742 HA= 257.269906647221 XC= -23.857158843306 LO= -540.543320802921 NL= 17.375969934299 EW= 181.087892982441 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1352D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 11522 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.280526 5.399773 12.044609 -0.000056 0.000000 0.000988 0.000990 !forc 2 11 9.867098 1.799924 32.516090 0.000056 0.000000 -0.000988 0.000990 !forc 3 2 8.396747 5.399773 10.630070 -0.000008 0.000000 0.000935 0.000935 !forc 4 12 5.750877 1.799924 33.930629 0.000008 0.000000 -0.000935 0.000935 !forc 5 4 10.455191 1.799924 9.129822 -0.000002 0.000000 0.000825 0.000825 !forc 6 14 3.692434 5.399773 35.430878 0.000002 0.000000 -0.000825 0.000825 !forc 7 13 10.345565 5.399773 35.254655 0.000010 0.000000 -0.000786 0.000786 !forc 8 3 3.802059 1.799924 9.306044 -0.000010 0.000000 0.000786 0.000786 !forc 9 5 0.061961 1.799924 6.852573 -0.000009 0.000000 0.000531 0.000531 !forc 10 15 -0.133166 5.399773 37.728984 0.000009 0.000000 -0.000531 0.000531 STRESS TENSOR KI 0.0043656949 -0.0000000000 0.0000096049 -0.0000000000 0.0043757526 -0.0000000000 0.0000096049 -0.0000000000 0.0044323496 STRESS TENSOR G1 -0.0004324602 0.0000000000 -0.0000046458 0.0000000000 -0.0004307589 0.0000000000 -0.0000046458 0.0000000000 -0.0004426913 STRESS TENSOR G2 0.0003065126 -0.0000000000 0.0000030796 -0.0000000000 0.0003064425 -0.0000000000 0.0000030796 -0.0000000000 0.0003126662 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014755484 0.0000000000 -0.0000000000 0.0000000000 -0.0014755484 0.0000000000 -0.0000000000 0.0000000000 -0.0014755484 STRESS TENSOR XC -0.0016014959 0.0000000000 -0.0000015661 0.0000000000 -0.0015998648 0.0000000000 -0.0000015661 0.0000000000 -0.0016055734 STRESS TENSOR LO -0.1139013970 0.0000000000 0.0010503335 0.0000000000 -0.1158644543 0.0000000000 0.0010503335 0.0000000000 0.1093629891 STRESS TENSOR HA 0.0548221859 -0.0000000000 -0.0003379098 -0.0000000000 0.0556430629 -0.0000000000 -0.0003379098 -0.0000000000 -0.0540942510 STRESS TENSOR NL 0.0053402744 -0.0000000000 -0.0000542447 -0.0000000000 0.0053431521 -0.0000000000 -0.0000542447 -0.0000000000 0.0053097107 STRESS TENSOR EW 0.0509805725 -0.0000000000 -0.0006662009 -0.0000000000 0.0521038478 -0.0000000000 -0.0006662009 -0.0000000000 -0.0634057487 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000058349 -0.0000000000 0.0000000168 -0.0000000000 0.0000014963 0.0000000000 0.0000000168 0.0000000000 -0.0000005237 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000058349 -0.0000000000 0.0000000168 -0.0000000000 0.0000014963 0.0000000000 0.0000000168 0.0000000000 -0.0000005237 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.28052609 5.39977260 12.04460894 0.3024000 0.7500000 0.2703117 !ion 2 8.39674738 5.39977260 10.63007000 0.5917326 0.7500000 0.2387178 !ion 3 3.80205922 1.79992420 9.30604431 0.2684420 0.2500000 0.2088676 !ion 4 10.45519085 1.79992420 9.12982175 0.7363333 0.2500000 0.2051337 !ion 5 0.06196058 1.79992420 6.85257264 0.0051274 0.2500000 0.1537111 !ion 6 6.97709183 1.79992420 6.17989046 0.4913891 0.2500000 0.1388498 !ion 7 -0.00038699 5.39977260 4.20694096 0.0004454 0.7500000 0.0943653 !ion 8 7.12144605 5.39977260 3.60605769 0.5012524 0.7500000 0.0811213 !ion 9 3.36424221 5.39977260 1.29213240 0.2367504 0.7500000 0.0290943 !ion 10 10.86466300 5.39977260 1.28003409 0.7642494 0.7500000 0.0290697 !ion 11 9.86709830 1.79992420 32.51609046 0.6976000 0.2500000 0.7296883 !ion 12 5.75087701 1.79992420 33.93062941 0.4082674 0.2500000 0.7612822 !ion 13 10.34556517 5.39977260 35.25465509 0.7315580 0.7500000 0.7911324 !ion 14 3.69243355 5.39977260 35.43087766 0.2636667 0.7500000 0.7948663 !ion 15 -0.13316643 5.39977260 37.72898445 -0.0051274 0.7500000 0.8462889 !ion 16 7.17053256 5.39977260 38.38080895 0.5086109 0.7500000 0.8611502 !ion 17 -0.07081885 1.79992420 40.37461613 -0.0004454 0.2500000 0.9056347 !ion 18 7.02617834 1.79992420 40.95464171 0.4987476 0.2500000 0.9188787 !ion 19 10.78338218 1.79992420 43.26856700 0.7632496 0.2500000 0.9709057 !ion 20 3.28296140 1.79992420 43.28066531 0.2357506 0.2500000 0.9709303 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.06274517 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.013618 0.024103 0.031160 0.078593 0.089992 0.106303 ik = 2 0.037392 0.050034 0.056714 0.106245 0.107574 0.137806 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.03300 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 36 3 4 11 betar_dot_Psi 0.02200 10 4 5 16 evolve_WFs_in_subspace 0.01500 2 5 6 26 m_Force_term_drv_of_flmt 0.01500 1 6 7 10 modified_gram_schmidt 0.01200 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00500 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 23 m_CD_hardpart 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.302400 0.750000 0.270312 4.2805 5.3998 12.0446 1 1 1 !** 2 0.591733 0.750000 0.238718 8.3967 5.3998 10.6301 1 1 1 !** 3 0.268442 0.250000 0.208868 3.8021 1.7999 9.3060 1 1 1 !** 4 0.736333 0.250000 0.205134 10.4552 1.7999 9.1298 1 1 1 !** 5 0.005127 0.250000 0.153711 0.0620 1.7999 6.8526 1 1 1 !** 6 0.491389 0.250000 0.138850 6.9771 1.7999 6.1799 1 1 1 !** 7 0.000445 0.750000 0.094365 -0.0004 5.3998 4.2069 1 1 1 !** 8 0.501252 0.750000 0.081121 7.1214 5.3998 3.6061 1 1 1 !** 9 0.236750 0.750000 0.029094 3.3642 5.3998 1.2921 1 1 1 !** 10 0.764249 0.750000 0.029070 10.8647 5.3998 1.2800 1 1 1 !** 11 0.697600 0.250000 0.729688 9.8671 1.7999 32.5161 1 1 1 !** 12 0.408267 0.250000 0.761282 5.7509 1.7999 33.9306 1 1 1 !** 13 0.731558 0.750000 0.791132 10.3456 5.3998 35.2547 1 1 1 !** 14 0.263667 0.750000 0.794866 3.6924 5.3998 35.4309 1 1 1 !** 15 -0.005127 0.750000 0.846289 -0.1332 5.3998 37.7290 1 1 1 !** 16 0.508611 0.750000 0.861150 7.1705 5.3998 38.3808 1 1 1 !** 17 -0.000445 0.250000 0.905635 -0.0708 1.7999 40.3746 1 1 1 !** 18 0.498748 0.250000 0.918879 7.0262 1.7999 40.9546 1 1 1 !** 19 0.763250 0.250000 0.970906 10.7834 1.7999 43.2686 1 1 1 !** 20 0.235751 0.250000 0.970930 3.2830 1.7999 43.2807 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2188302389 -0.0000000000 -0.0208576861 b_vector -0.0000000000 7.1996967946 -0.0000000000 c_vector -0.0712058448 0.0000000000 44.5815570895 -- stress tensor obtained from iteration_unit_cell 309 -- 0.0000058349 -0.0000000000 0.0000000168 -0.0000000000 0.0000014963 0.0000000000 0.0000000168 0.0000000000 -0.0000005237 -- current cps and pos -- 4.2805260928 5.3997725960 12.0446089444 0.3023999720 0.7500000000 0.2703116960 8.3967473800 5.3997725960 10.6300699982 0.5917326069 0.7500000000 0.2387178211 3.8020592194 1.7999241987 9.3060443091 0.2684420413 0.2500000000 0.2088676125 10.4551908457 1.7999241987 9.1298217471 0.7363332559 0.2500000000 0.2051337044 0.0619605817 1.7999241987 6.8525726372 0.0051274056 0.2500000000 0.1537110866 6.9770918311 1.7999241987 6.1798904577 0.4913891389 0.2500000000 0.1388497868 -0.0003869933 5.3997725960 4.2069409594 0.0004453506 0.7500000000 0.0943652605 7.1214460535 5.3997725960 3.6060576902 0.5012523705 0.7500000000 0.0811212728 3.3642422099 5.3997725960 1.2921324017 0.2367504105 0.7500000000 0.0290943285 10.8646629967 5.3997725960 1.2800340899 0.7642494319 0.7500000000 0.0290697465 9.8670983012 1.7999241987 32.5160904590 0.6976000280 0.2500000000 0.7296883040 5.7508770140 1.7999241987 33.9306294052 0.4082673931 0.2500000000 0.7612821789 10.3455651746 5.3997725960 35.2546550943 0.7315579587 0.7500000000 0.7911323875 3.6924335483 5.3997725960 35.4308776563 0.2636667441 0.7500000000 0.7948662956 -0.1331664266 5.3997725960 37.7289844523 -0.0051274056 0.7500000000 0.8462889134 7.1705325630 5.3997725960 38.3808089457 0.5086108611 0.7500000000 0.8611502132 -0.0708188515 1.7999241987 40.3746161300 -0.0004453506 0.2500000000 0.9056347395 7.0261783405 1.7999241987 40.9546417132 0.4987476295 0.2500000000 0.9188787272 10.7833821842 1.7999241987 43.2685670017 0.7632495895 0.2500000000 0.9709056715 3.2829613973 1.7999241987 43.2806653135 0.2357505681 0.2500000000 0.9709302535 -- max. stress : 0.0000058349 -- -- force acting on the unit cell -- a_vector 0.0000829646 -0.0000000000 0.0000002500 b_vector -0.0000000000 0.0000107732 0.0000000000 c_vector 0.0000003341 0.0000000000 -0.0000233497 !** WARNING dx dot dg is negative for history 2 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0007957861 -0.0000000000 -0.0000527033 b_vector 0.0000000000 0.0002813129 0.0000000000 c_vector -0.0001741081 -0.0000000000 -0.0033311031 max: 0.0033311031 -- new lattice -- a_vector 14.2196260249 -0.0000000000 -0.0209103894 b_vector -0.0000000000 7.1999781075 -0.0000000000 c_vector -0.0713799529 0.0000000000 44.5782259864 -- new cps and pos -- 4.2807196750 5.3999835806 12.0436925708 0.3023999720 0.7500000000 0.2703116960 8.3971767099 5.3999835806 10.6292436183 0.5917326069 0.7500000000 0.2387178211 3.8022364763 1.7999945269 9.3053344018 0.2684420413 0.2500000000 0.2088676125 10.4557410940 1.7999945269 9.1290996184 0.7363332559 0.2500000000 0.2051337044 0.0619378997 1.7999945269 6.8520603395 0.0051274056 0.2500000000 0.1537110866 6.9774586968 1.7999945269 6.1794020369 0.4913891389 0.2500000000 0.1388497868 -0.0004030687 5.3999835806 4.2066265955 0.0004453506 0.7500000000 0.0943652605 7.1218308193 5.3999835806 3.6057610493 0.5012523705 0.7500000000 0.0811212728 3.3644255470 5.3999835806 1.2920230080 0.2367504105 0.7500000000 0.0290943285 10.8652661145 5.3999835806 1.2798969771 0.7642494319 0.7500000000 0.0290697465 9.8675263970 1.7999945269 32.5136230262 0.6976000280 0.2500000000 0.7296883040 5.7510693622 1.7999945269 33.9280719787 0.4082673931 0.2500000000 0.7612821789 10.3460095957 5.3999835806 35.2519811952 0.7315579587 0.7500000000 0.7911323875 3.6925049780 5.3999835806 35.4282159786 0.2636667441 0.7500000000 0.7948662956 -0.1333178526 5.3999835806 37.7261656469 -0.0051274056 0.7500000000 0.8462889134 7.1707873752 5.3999835806 38.3779135601 0.5086108611 0.7500000000 0.8611502132 -0.0709768842 1.7999945269 40.3715993908 -0.0004453506 0.2500000000 0.9056347395 7.0264152527 1.7999945269 40.9515545478 0.4987476295 0.2500000000 0.9188787272 10.7838205250 1.7999945269 43.2652925891 0.7632495895 0.2500000000 0.9709056715 3.2829799575 1.7999945269 43.2774186199 0.2357505681 0.2500000000 0.9709302535 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4419 0.0000 0.0002 14.2196 -0.0000 -0.0714 0.0000 0.8727 0.0000 -0.0000 7.2000 0.0000 0.0007 -0.0000 0.1409 -0.0209 -0.0000 44.5782 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.21964 a2= 7.19998 a3= 44.57828 a.u. a = 90.00000 b = 90.17600 g = 90.00000 deg. axis angle 19.60999 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4419 0.0000 0.0002 14.2196 -0.0000 -0.0714 0.0000 0.8727 0.0000 -0.0000 7.2000 0.0000 0.0007 -0.0000 0.1409 -0.0209 -0.0000 44.5782 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.280719675 5.399983581 12.043692571 0.000000000 2 8.397176710 5.399983581 10.629243618 0.000000000 3 3.802236476 1.799994527 9.305334402 0.000000000 4 10.455741094 1.799994527 9.129099618 0.000000000 5 0.061937900 1.799994527 6.852060339 0.000000000 6 6.977458697 1.799994527 6.179402037 0.000000000 7 -0.000403069 5.399983581 4.206626596 0.000000000 8 7.121830819 5.399983581 3.605761049 0.000000000 9 3.364425547 5.399983581 1.292023008 0.000000000 10 10.865266115 5.399983581 1.279896977 0.000000000 11 9.867526397 1.799994527 32.513623026 0.000000000 12 5.751069362 1.799994527 33.928071979 0.000000000 13 10.346009596 5.399983581 35.251981195 0.000000000 14 3.692504978 5.399983581 35.428215979 0.000000000 15 -0.133317853 5.399983581 37.726165647 0.000000000 16 7.170787375 5.399983581 38.377913560 0.000000000 17 -0.070976884 1.799994527 40.371599391 0.000000000 18 7.026415253 1.799994527 40.951554548 0.000000000 19 10.783820525 1.799994527 43.265292589 0.000000000 20 3.282979958 1.799994527 43.277418620 0.000000000 === Symmetrized internal coordinates === 1 0.302399972 0.750000000 0.270311696 2 0.591732607 0.750000000 0.238717821 3 0.268442041 0.250000000 0.208867612 4 0.736333256 0.250000000 0.205133704 5 0.005127406 0.250000000 0.153711087 6 0.491389139 0.250000000 0.138849787 7 0.000445351 0.750000000 0.094365261 8 0.501252370 0.750000000 0.081121273 9 0.236750411 0.750000000 0.029094329 10 0.764249432 0.750000000 0.029069747 11 0.697600028 0.250000000 0.729688304 12 0.408267393 0.250000000 0.761282179 13 0.731557959 0.750000000 0.791132388 14 0.263666744 0.750000000 0.794866296 15 -0.005127406 0.750000000 0.846288913 16 0.508610861 0.750000000 0.861150213 17 -0.000445351 0.250000000 0.905634739 18 0.498747630 0.250000000 0.918878727 19 0.763249589 0.250000000 0.970905671 20 0.235750568 0.250000000 0.970930253 === Lattice parameters === a ,b ,c = 14.21964140 7.19997811 44.57828313 Bohr alpha,beta,gamma = 90.00000000 90.17599870 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 3.6000 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 3.6000 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 -0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 57 KNXP,KNYP,KNZP = 19 10 57 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 57 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 4947 39423 39423 !pwBS kgp_reduced = 39423 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 39423 !kgp = 39423 !kgp_reduced = 39423 !|| ista_kngp, iend_kngp = 1, 1972, mp_kngp = 1972, kngp = 39423 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 767 n_rGpv = 19 10 57 mmdim = 38 20 114 !pwBS: g_list size = 38 20 114 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 257398848 243901184 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 155006400 257393856 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1104 -0.3273 0.0703 -0.2500 -0.3750 0.5000 0.5000 2 -0.1104 -0.1091 0.0703 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 4957 4957 6145 !# JJT(=sum(iba)) = 9869 MEAN GRV = 3.99969444 !# pwbs kg_gamma = 0 ! iba( 1) = 4912, nbase( 4912, 1) = 6145 ! iba( 2) = 4957, nbase( 4957, 2) = 5571 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 1972, mp_kgpm = 1972, kgpm = 39423 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4912 <> !|| ik = 2 iba( 2) = 4957 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002092033664 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2092033664D-02 alf = 2.166667 aamin = 13.000000 ! kg = 39423 newldg = 13125 Ewald sum = 0.181043937762D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 16 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.83200 1 1 2 8 m_XC_cal_potential 0.08700 4 2 3 15 m_ES_Vnonlocal_W 0.03300 8 3 4 13 m_ES_WF_in_Rspace(1) 0.03100 42 4 5 11 betar_dot_Psi 0.02800 12 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 16 evolve_WFs_in_subspace 0.01500 2 7 8 26 m_Force_term_drv_of_flmt 0.01500 1 8 9 10 modified_gram_schmidt 0.01400 4 9 10 4 m_PP_local_part 0.01300 1 10 11 12 energy_eigen_values 0.01000 4 11 12 22 m_CD_softpart 0.00700 1 12 13 23 m_CD_hardpart 0.00100 1 13 14 25 m_CD_mix_pulay 0.00100 1 14 15 6 m_IS_structure_factor 0.00100 1 15 16 30 m_CD_wd_chgq 0.00100 1 16 <> ---- iteration(total, unitcell, ionic, elelctronic) = 11523 310 1 1 ---- TOTAL ENERGY FOR 11523 -TH ITER= -49.413473041772 edel = 0.291916D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.634357654993 HA= 199.756675298025 XC= -22.017061351653 LO= -477.456896955451 NL= 17.625514550364 EW= 181.043937761951 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 911, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines (11523) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06100 23.83 6 1 2 17 decide_correction_vector 0.05500 21.48 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.41 54 3 4 20 prepare_Hloc_phi 0.03900 15.23 6 4 5 15 m_ES_Vnonlocal_W 0.03400 13.28 8 5 6 8 m_XC_cal_potential 0.02400 9.38 2 6 7 11 betar_dot_Psi 0.02300 8.98 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.86 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.30 6 9 10 22 m_CD_softpart 0.00700 2.73 1 10 Total cputime of ( 11523 )-th iteration 0.25600 / 2497.067 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11524 310 1 2 ---- TOTAL ENERGY FOR 11524 -TH ITER= -76.016203857840 edel = -0.266027D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.625008003974 HA= 279.182324551899 XC= -24.287255266493 LO= -565.205932973523 NL= 20.625714064351 EW= 181.043937761951 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 23, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11525 310 1 3 ---- TOTAL ENERGY FOR 11525 -TH ITER= -77.785811991597 edel = -0.176961D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.660195624789 HA= 273.934178815525 XC= -24.404062794529 LO= -559.676890777490 NL= 19.656829378157 EW= 181.043937761951 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11526 310 1 4 ---- TOTAL ENERGY FOR 11526 -TH ITER= -78.216633279674 edel = -0.430821D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.217465334375 HA= 270.312966874164 XC= -24.285044501567 LO= -555.425350628324 NL= 18.919391879727 EW= 181.043937761951 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11527 310 1 5 ---- TOTAL ENERGY FOR 11527 -TH ITER= -78.436698504010 edel = -0.220065D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.359873033002 HA= 267.157704638715 XC= -23.972369053188 LO= -550.689977909012 NL= 17.664133024522 EW= 181.043937761951 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11528 310 1 6 ---- TOTAL ENERGY FOR 11528 -TH ITER= -78.463989806576 edel = -0.272913D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.340372439415 HA= 266.477796236578 XC= -23.962740907305 LO= -549.965487325555 NL= 17.602131988339 EW= 181.043937761951 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11529 310 1 7 ---- TOTAL ENERGY FOR 11529 -TH ITER= -78.521455265925 edel = -0.574655D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.338774322677 HA= 264.379072227435 XC= -23.964219887376 LO= -547.836218484107 NL= 17.517198793495 EW= 181.043937761951 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11530 310 1 8 ---- TOTAL ENERGY FOR 11530 -TH ITER= -78.538591464312 edel = -0.171362D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.276855134649 HA= 263.661038276188 XC= -23.940982743530 LO= -547.035142544872 NL= 17.455702651302 EW= 181.043937761951 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 216, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11531 310 1 9 ---- TOTAL ENERGY FOR 11531 -TH ITER= -78.577929652726 edel = -0.393382D-01 : SOLVER = SUBMAT + RMM3 KI= 30.188293436882 HA= 261.218811981042 XC= -23.905921530906 LO= -544.538870623579 NL= 17.415819321885 EW= 181.043937761951 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 925, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines (11531) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 21.15 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02600 16.67 36 2 3 8 m_XC_cal_potential 0.02400 15.38 2 3 4 11 betar_dot_Psi 0.02400 15.38 10 4 5 16 evolve_WFs_in_subspace 0.01400 8.97 2 5 6 10 modified_gram_schmidt 0.01200 7.69 2 6 7 22 m_CD_softpart 0.00700 4.49 1 7 8 12 energy_eigen_values 0.00500 3.21 2 8 9 23 m_CD_hardpart 0.00100 0.64 1 9 Total cputime of ( 11531 )-th iteration 0.15600 / 2499.021 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11532 310 1 10 ---- TOTAL ENERGY FOR 11532 -TH ITER= -78.589519854457 edel = -0.115902D-01 : SOLVER = SUBMAT + RMM3 KI= 30.139910027227 HA= 259.969662537809 XC= -23.888244725610 LO= -543.250411250587 NL= 17.395625794753 EW= 181.043937761951 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 330, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11533 310 1 11 ---- TOTAL ENERGY FOR 11533 -TH ITER= -78.593029935296 edel = -0.351008D-02 : SOLVER = SUBMAT + RMM3 KI= 30.149716461655 HA= 259.921649884797 XC= -23.892577435084 LO= -543.226267798588 NL= 17.410511189973 EW= 181.043937761951 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2982, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11534 310 1 12 ---- TOTAL ENERGY FOR 11534 -TH ITER= -78.597812397171 edel = -0.478246D-02 : SOLVER = SUBMAT + RMM3 KI= 30.144279446389 HA= 258.911232505716 XC= -23.890227180272 LO= -542.224840763543 NL= 17.417805832587 EW= 181.043937761951 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3738, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11535 310 1 13 ---- TOTAL ENERGY FOR 11535 -TH ITER= -78.604047448681 edel = -0.623505D-02 : SOLVER = SUBMAT + RMM3 KI= 30.091184583277 HA= 257.475495386297 XC= -23.867781321544 LO= -540.738665559810 NL= 17.391781701147 EW= 181.043937761951 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3696, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11536 310 1 14 ---- TOTAL ENERGY FOR 11536 -TH ITER= -78.603458662384 edel = 0.588786D-03 : SOLVER = SUBMAT + RMM3 KI= 30.060284075287 HA= 256.644297416500 XC= -23.855103840196 LO= -539.871557518056 NL= 17.374683442131 EW= 181.043937761951 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1762, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11537 310 1 15 ---- TOTAL ENERGY FOR 11537 -TH ITER= -78.604860379426 edel = -0.140172D-02 : SOLVER = SUBMAT + RMM3 KI= 30.068741355815 HA= 257.289821379954 XC= -23.859592320383 LO= -540.523641201245 NL= 17.375872644482 EW= 181.043937761951 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1176, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11538 310 1 16 ---- TOTAL ENERGY FOR 11538 -TH ITER= -78.604798772170 edel = 0.616073D-04 : SOLVER = SUBMAT + RMM3 KI= 30.069433411702 HA= 257.450243199430 XC= -23.860085404955 LO= -540.685216826877 NL= 17.376889086578 EW= 181.043937761951 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11539 310 1 17 ---- TOTAL ENERGY FOR 11539 -TH ITER= -78.604954911479 edel = -0.156139D-03 : SOLVER = SUBMAT + RMM3 KI= 30.067521134833 HA= 257.379405920042 XC= -23.859532743537 LO= -540.613871999578 NL= 17.377585014810 EW= 181.043937761951 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11540 310 1 18 ---- TOTAL ENERGY FOR 11540 -TH ITER= -78.605000873159 edel = -0.459617D-04 : SOLVER = SUBMAT + RMM3 KI= 30.061986952866 HA= 257.258145022431 XC= -23.857424039676 LO= -540.487796433886 NL= 17.376149863154 EW= 181.043937761951 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11541 310 1 19 ---- TOTAL ENERGY FOR 11541 -TH ITER= -78.605008347656 edel = -0.747450D-05 : SOLVER = SUBMAT + RMM3 KI= 30.062593478084 HA= 257.285688547188 XC= -23.857621371582 LO= -540.516355525328 NL= 17.376748762032 EW= 181.043937761951 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11542 310 1 20 ---- TOTAL ENERGY FOR 11542 -TH ITER= -78.605017216391 edel = -0.886874D-05 : SOLVER = SUBMAT + RMM3 KI= 30.061733796901 HA= 257.251032910274 XC= -23.857189251535 LO= -540.480620395208 NL= 17.376087961225 EW= 181.043937761951 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11543 310 1 21 ---- TOTAL ENERGY FOR 11543 -TH ITER= -78.605019454138 edel = -0.223775D-05 : SOLVER = SUBMAT + RMM3 KI= 30.061446831313 HA= 257.229758374260 XC= -23.857080875035 LO= -540.459006332266 NL= 17.375924785639 EW= 181.043937761951 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11544 310 1 22 ---- TOTAL ENERGY FOR 11544 -TH ITER= -78.605019813562 edel = -0.359424D-06 : SOLVER = SUBMAT + RMM3 KI= 30.061364150268 HA= 257.223067201165 XC= -23.857033016094 LO= -540.452283492901 NL= 17.375927582050 EW= 181.043937761951 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11545 310 1 23 ---- TOTAL ENERGY FOR 11545 -TH ITER= -78.605020032929 edel = -0.219367D-06 : SOLVER = SUBMAT + RMM3 KI= 30.061241952309 HA= 257.217105423596 XC= -23.856984801909 LO= -540.446234132007 NL= 17.375913763131 EW= 181.043937761951 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines (11545) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03100 19.02 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02800 17.18 36 2 3 11 betar_dot_Psi 0.02500 15.34 10 3 4 8 m_XC_cal_potential 0.02400 14.72 2 4 5 10 modified_gram_schmidt 0.01700 10.43 2 5 6 16 evolve_WFs_in_subspace 0.01600 9.82 2 6 7 22 m_CD_softpart 0.00700 4.29 1 7 8 12 energy_eigen_values 0.00400 2.45 2 8 9 23 m_CD_hardpart 0.00100 0.61 1 9 10 25 m_CD_mix_pulay 0.00100 0.61 1 10 Total cputime of ( 11545 )-th iteration 0.16300 / 2501.222 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11546 310 1 24 ---- TOTAL ENERGY FOR 11546 -TH ITER= -78.605020246444 edel = -0.213515D-06 : SOLVER = SUBMAT + RMM3 KI= 30.061369362356 HA= 257.220904741089 XC= -23.857037535778 LO= -540.450238008241 NL= 17.376043432180 EW= 181.043937761951 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines (11546) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03100 19.75 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02800 17.83 36 2 3 11 betar_dot_Psi 0.02500 15.92 10 3 4 8 m_XC_cal_potential 0.02400 15.29 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.55 2 5 6 10 modified_gram_schmidt 0.01200 7.64 2 6 7 22 m_CD_softpart 0.00700 4.46 1 7 8 12 energy_eigen_values 0.00500 3.18 2 8 9 23 m_CD_hardpart 0.00100 0.64 1 9 10 25 m_CD_mix_pulay 0.00100 0.64 1 10 Total cputime of ( 11546 )-th iteration 0.15700 / 2501.379 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11547 310 1 25 ---- TOTAL ENERGY FOR 11547 -TH ITER= -78.605020373582 edel = -0.127138D-06 : SOLVER = SUBMAT + RMM3 KI= 30.061263803854 HA= 257.219864462329 XC= -23.856994907925 LO= -540.449049857034 NL= 17.375958363243 EW= 181.043937761951 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11548 310 1 26 ---- TOTAL ENERGY FOR 11548 -TH ITER= -78.605020517959 edel = -0.144377D-06 : SOLVER = SUBMAT + RMM3 KI= 30.061353104701 HA= 257.227091990137 XC= -23.857030666002 LO= -540.456339982753 NL= 17.375967274007 EW= 181.043937761951 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11549 310 1 27 ---- TOTAL ENERGY FOR 11549 -TH ITER= -78.605020561394 edel = -0.434351D-07 : SOLVER = SUBMAT + RMM3 KI= 30.061335819196 HA= 257.226814941176 XC= -23.857023539128 LO= -540.456048218902 NL= 17.375962674313 EW= 181.043937761951 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11550 310 1 28 ---- TOTAL ENERGY FOR 11550 -TH ITER= -78.605020563281 edel = -0.188707D-08 : SOLVER = SUBMAT + RMM3 KI= 30.061304278466 HA= 257.225174591776 XC= -23.857010545508 LO= -540.454385036512 NL= 17.375958386547 EW= 181.043937761951 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1887D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 11550 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.280720 5.399984 12.043693 -0.000040 0.000000 0.000991 0.000992 !forc 2 11 9.867526 1.799995 32.513623 0.000040 0.000000 -0.000991 0.000992 !forc 3 2 8.397177 5.399984 10.629244 -0.000009 0.000000 0.000939 0.000939 !forc 4 12 5.751069 1.799995 33.928072 0.000009 0.000000 -0.000939 0.000939 !forc 5 4 10.455741 1.799995 9.129100 -0.000009 0.000000 0.000845 0.000845 !forc 6 14 3.692505 5.399984 35.428216 0.000009 0.000000 -0.000845 0.000845 !forc 7 13 10.346010 5.399984 35.251981 0.000017 0.000000 -0.000787 0.000787 !forc 8 3 3.802236 1.799995 9.305334 -0.000017 0.000000 0.000787 0.000787 !forc 9 5 0.061938 1.799995 6.852060 -0.000008 0.000000 0.000540 0.000540 !forc 10 15 -0.133318 5.399984 37.726166 0.000008 0.000000 -0.000540 0.000540 STRESS TENSOR KI 0.0043654407 -0.0000000000 0.0000096315 -0.0000000000 0.0043755538 0.0000000000 0.0000096315 0.0000000000 0.0044323700 STRESS TENSOR G1 -0.0004324526 0.0000000000 -0.0000046454 0.0000000000 -0.0004307497 -0.0000000000 -0.0000046454 -0.0000000000 -0.0004426945 STRESS TENSOR G2 0.0003065060 -0.0000000000 0.0000030793 -0.0000000000 0.0003064345 0.0000000000 0.0000030793 0.0000000000 0.0003126669 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014755059 0.0000000000 0.0000000000 0.0000000000 -0.0014755059 -0.0000000000 0.0000000000 -0.0000000000 -0.0014755059 STRESS TENSOR XC -0.0016014524 0.0000000000 -0.0000015661 0.0000000000 -0.0015998210 -0.0000000000 -0.0000015661 -0.0000000000 -0.0016055335 STRESS TENSOR LO -0.1138795607 0.0000000000 0.0010508517 0.0000000000 -0.1158429152 -0.0000000000 0.0010508517 -0.0000000000 0.1093417119 STRESS TENSOR HA 0.0548112257 -0.0000000000 -0.0003382301 -0.0000000000 0.0556321699 0.0000000000 -0.0003382301 0.0000000000 -0.0540834509 STRESS TENSOR NL 0.0053401342 -0.0000000000 -0.0000542036 -0.0000000000 0.0053430449 0.0000000000 -0.0000542036 0.0000000000 0.0053094842 STRESS TENSOR EW 0.0509698744 -0.0000000000 -0.0006664211 -0.0000000000 0.0520933779 0.0000000000 -0.0006664211 0.0000000000 -0.0633950173 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000056618 -0.0000000000 0.0000000622 -0.0000000000 0.0000014103 -0.0000000000 0.0000000622 -0.0000000000 -0.0000004356 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000056618 -0.0000000000 0.0000000622 -0.0000000000 0.0000014103 -0.0000000000 0.0000000622 -0.0000000000 -0.0000004356 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.28071968 5.39998358 12.04369257 0.3024000 0.7500000 0.2703117 !ion 2 8.39717671 5.39998358 10.62924362 0.5917326 0.7500000 0.2387178 !ion 3 3.80223648 1.79999453 9.30533440 0.2684420 0.2500000 0.2088676 !ion 4 10.45574109 1.79999453 9.12909962 0.7363333 0.2500000 0.2051337 !ion 5 0.06193790 1.79999453 6.85206034 0.0051274 0.2500000 0.1537111 !ion 6 6.97745870 1.79999453 6.17940204 0.4913891 0.2500000 0.1388498 !ion 7 -0.00040307 5.39998358 4.20662660 0.0004454 0.7500000 0.0943653 !ion 8 7.12183082 5.39998358 3.60576105 0.5012524 0.7500000 0.0811213 !ion 9 3.36442555 5.39998358 1.29202301 0.2367504 0.7500000 0.0290943 !ion 10 10.86526611 5.39998358 1.27989698 0.7642494 0.7500000 0.0290697 !ion 11 9.86752640 1.79999453 32.51362303 0.6976000 0.2500000 0.7296883 !ion 12 5.75106936 1.79999453 33.92807198 0.4082674 0.2500000 0.7612822 !ion 13 10.34600960 5.39998358 35.25198120 0.7315580 0.7500000 0.7911324 !ion 14 3.69250498 5.39998358 35.42821598 0.2636667 0.7500000 0.7948663 !ion 15 -0.13331785 5.39998358 37.72616565 -0.0051274 0.7500000 0.8462889 !ion 16 7.17078738 5.39998358 38.37791356 0.5086109 0.7500000 0.8611502 !ion 17 -0.07097688 1.79999453 40.37159939 -0.0004454 0.2500000 0.9056347 !ion 18 7.02641525 1.79999453 40.95155455 0.4987476 0.2500000 0.9188787 !ion 19 10.78382053 1.79999453 43.26529259 0.7632496 0.2500000 0.9709057 !ion 20 3.28297996 1.79999453 43.27741862 0.2357506 0.2500000 0.9709303 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.06345609 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.013608 0.024108 0.031168 0.078590 0.089993 0.106306 ik = 2 0.037391 0.050043 0.056720 0.106243 0.107569 0.137711 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.03200 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 36 3 4 11 betar_dot_Psi 0.02300 10 4 5 16 evolve_WFs_in_subspace 0.01500 2 5 6 26 m_Force_term_drv_of_flmt 0.01500 1 6 7 10 modified_gram_schmidt 0.01200 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00500 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 28 m_Force_term_Elocal_and_Epc 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.302400 0.750000 0.270312 4.2807 5.4000 12.0437 1 1 1 !** 2 0.591733 0.750000 0.238718 8.3972 5.4000 10.6292 1 1 1 !** 3 0.268442 0.250000 0.208868 3.8022 1.8000 9.3053 1 1 1 !** 4 0.736333 0.250000 0.205134 10.4557 1.8000 9.1291 1 1 1 !** 5 0.005127 0.250000 0.153711 0.0619 1.8000 6.8521 1 1 1 !** 6 0.491389 0.250000 0.138850 6.9775 1.8000 6.1794 1 1 1 !** 7 0.000445 0.750000 0.094365 -0.0004 5.4000 4.2066 1 1 1 !** 8 0.501252 0.750000 0.081121 7.1218 5.4000 3.6058 1 1 1 !** 9 0.236750 0.750000 0.029094 3.3644 5.4000 1.2920 1 1 1 !** 10 0.764249 0.750000 0.029070 10.8653 5.4000 1.2799 1 1 1 !** 11 0.697600 0.250000 0.729688 9.8675 1.8000 32.5136 1 1 1 !** 12 0.408267 0.250000 0.761282 5.7511 1.8000 33.9281 1 1 1 !** 13 0.731558 0.750000 0.791132 10.3460 5.4000 35.2520 1 1 1 !** 14 0.263667 0.750000 0.794866 3.6925 5.4000 35.4282 1 1 1 !** 15 -0.005127 0.750000 0.846289 -0.1333 5.4000 37.7262 1 1 1 !** 16 0.508611 0.750000 0.861150 7.1708 5.4000 38.3779 1 1 1 !** 17 -0.000445 0.250000 0.905635 -0.0710 1.8000 40.3716 1 1 1 !** 18 0.498748 0.250000 0.918879 7.0264 1.8000 40.9516 1 1 1 !** 19 0.763250 0.250000 0.970906 10.7838 1.8000 43.2653 1 1 1 !** 20 0.235751 0.250000 0.970930 3.2830 1.8000 43.2774 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2196260249 -0.0000000000 -0.0209103894 b_vector -0.0000000000 7.1999781075 -0.0000000000 c_vector -0.0713799529 0.0000000000 44.5782259864 -- stress tensor obtained from iteration_unit_cell 310 -- 0.0000056618 -0.0000000000 0.0000000622 -0.0000000000 0.0000014103 -0.0000000000 0.0000000622 -0.0000000000 -0.0000004356 -- current cps and pos -- 4.2807196750 5.3999835806 12.0436925708 0.3023999720 0.7500000000 0.2703116960 8.3971767099 5.3999835806 10.6292436183 0.5917326069 0.7500000000 0.2387178211 3.8022364763 1.7999945269 9.3053344018 0.2684420413 0.2500000000 0.2088676125 10.4557410940 1.7999945269 9.1290996184 0.7363332559 0.2500000000 0.2051337044 0.0619378997 1.7999945269 6.8520603395 0.0051274056 0.2500000000 0.1537110866 6.9774586968 1.7999945269 6.1794020369 0.4913891389 0.2500000000 0.1388497868 -0.0004030687 5.3999835806 4.2066265955 0.0004453506 0.7500000000 0.0943652605 7.1218308193 5.3999835806 3.6057610493 0.5012523705 0.7500000000 0.0811212728 3.3644255470 5.3999835806 1.2920230080 0.2367504105 0.7500000000 0.0290943285 10.8652661145 5.3999835806 1.2798969771 0.7642494319 0.7500000000 0.0290697465 9.8675263970 1.7999945269 32.5136230262 0.6976000280 0.2500000000 0.7296883040 5.7510693622 1.7999945269 33.9280719787 0.4082673931 0.2500000000 0.7612821789 10.3460095957 5.3999835806 35.2519811952 0.7315579587 0.7500000000 0.7911323875 3.6925049780 5.3999835806 35.4282159786 0.2636667441 0.7500000000 0.7948662956 -0.1333178526 5.3999835806 37.7261656469 -0.0051274056 0.7500000000 0.8462889134 7.1707873752 5.3999835806 38.3779135601 0.5086108611 0.7500000000 0.8611502132 -0.0709768842 1.7999945269 40.3715993908 -0.0004453506 0.2500000000 0.9056347395 7.0264152527 1.7999945269 40.9515545478 0.4987476295 0.2500000000 0.9188787272 10.7838205250 1.7999945269 43.2652925891 0.7632495895 0.2500000000 0.9709056715 3.2829799575 1.7999945269 43.2774186199 0.2357505681 0.2500000000 0.9709302535 -- max. stress : 0.0000056618 -- -- force acting on the unit cell -- a_vector 0.0000805079 -0.0000000000 0.0000008943 b_vector -0.0000000000 0.0000101542 0.0000000000 c_vector 0.0000023708 0.0000000000 -0.0000194238 -- BFGS force acting on the unit cell -- a_vector 0.0018115868 -0.0000000000 -0.0000528688 b_vector 0.0000000000 0.0004068666 0.0000000000 c_vector -0.0001798153 -0.0000000000 -0.0034214260 max: 0.0034214260 -- new lattice -- a_vector 14.2214376117 -0.0000000000 -0.0209632582 b_vector -0.0000000000 7.2003849741 -0.0000000000 c_vector -0.0715597682 0.0000000000 44.5748045603 -- new cps and pos -- 4.2812188926 5.4002887306 12.0427517317 0.3023999720 0.7500000000 0.2703116960 8.3982057597 5.4002887306 10.6283955787 0.5917326069 0.7500000000 0.2387178211 3.8026852248 1.8000962435 9.3046055845 0.2684420413 0.2500000000 0.2088676125 10.4570381394 1.8000962435 9.1283588395 0.7363332559 0.2500000000 0.2051337044 0.0619195488 1.8000962435 6.8515341573 0.0051274056 0.2500000000 0.1537110866 6.9783239236 1.8000962435 6.1789009935 0.4913891389 0.2500000000 0.1388497868 -0.0004192302 5.4002887306 4.2063037082 0.0004453506 0.7500000000 0.0943652605 7.1227242946 5.4002887306 3.6054569982 0.5012523705 0.7500000000 0.0811212728 3.3648492093 5.4002887306 1.2919109471 0.2367504105 0.7500000000 0.0290943285 10.8666453915 5.4002887306 1.2797571121 0.7642494319 0.7500000000 0.0290697465 9.8686589509 1.8000962435 32.5110895704 0.6976000280 0.2500000000 0.7296883040 5.7516720838 1.8000962435 33.9254457234 0.4082673931 0.2500000000 0.7612821789 10.3471926187 5.4002887306 35.2492357176 0.7315579587 0.7500000000 0.7911323875 3.6928397041 5.4002887306 35.4254824626 0.2636667441 0.7500000000 0.7948662956 -0.1334793170 5.4002887306 37.7232704031 -0.0051274056 0.7500000000 0.8462889134 7.1715539199 5.4002887306 38.3749403087 0.5086108611 0.7500000000 0.8611502132 -0.0711405380 1.8000962435 40.3685008521 -0.0004453506 0.2500000000 0.9056347395 7.0271535489 1.8000962435 40.9483843039 0.4987476295 0.2500000000 0.9188787272 10.7850286342 1.8000962435 43.2619303550 0.7632495895 0.2500000000 0.9709056715 3.2832324520 1.8000962435 43.2740841900 0.2357505681 0.2500000000 0.9709302535 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4418 0.0000 0.0002 14.2214 -0.0000 -0.0716 0.0000 0.8726 0.0000 -0.0000 7.2004 0.0000 0.0007 -0.0000 0.1410 -0.0210 -0.0000 44.5748 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.22145 a2= 7.20038 a3= 44.57486 a.u. a = 90.00000 b = 90.17644 g = 90.00000 deg. axis angle 19.61328 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4418 0.0000 0.0002 14.2214 -0.0000 -0.0716 0.0000 0.8726 0.0000 -0.0000 7.2004 0.0000 0.0007 -0.0000 0.1410 -0.0210 -0.0000 44.5748 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.281218893 5.400288731 12.042751732 0.000000000 2 8.398205760 5.400288731 10.628395579 0.000000000 3 3.802685225 1.800096244 9.304605585 0.000000000 4 10.457038139 1.800096244 9.128358840 0.000000000 5 0.061919549 1.800096244 6.851534157 0.000000000 6 6.978323924 1.800096244 6.178900993 0.000000000 7 -0.000419230 5.400288731 4.206303708 0.000000000 8 7.122724295 5.400288731 3.605456998 0.000000000 9 3.364849209 5.400288731 1.291910947 0.000000000 10 10.866645391 5.400288731 1.279757112 0.000000000 11 9.868658951 1.800096244 32.511089570 0.000000000 12 5.751672084 1.800096244 33.925445723 0.000000000 13 10.347192619 5.400288731 35.249235718 0.000000000 14 3.692839704 5.400288731 35.425482463 0.000000000 15 -0.133479317 5.400288731 37.723270403 0.000000000 16 7.171553920 5.400288731 38.374940309 0.000000000 17 -0.071140538 1.800096244 40.368500852 0.000000000 18 7.027153549 1.800096244 40.948384304 0.000000000 19 10.785028634 1.800096244 43.261930355 0.000000000 20 3.283232452 1.800096244 43.274084190 0.000000000 === Symmetrized internal coordinates === 1 0.302399972 0.750000000 0.270311696 2 0.591732607 0.750000000 0.238717821 3 0.268442041 0.250000000 0.208867612 4 0.736333256 0.250000000 0.205133704 5 0.005127406 0.250000000 0.153711087 6 0.491389139 0.250000000 0.138849787 7 0.000445351 0.750000000 0.094365261 8 0.501252370 0.750000000 0.081121273 9 0.236750411 0.750000000 0.029094329 10 0.764249432 0.750000000 0.029069747 11 0.697600028 0.250000000 0.729688304 12 0.408267393 0.250000000 0.761282179 13 0.731557959 0.750000000 0.791132388 14 0.263666744 0.750000000 0.794866296 15 -0.005127406 0.750000000 0.846288913 16 0.508610861 0.750000000 0.861150213 17 -0.000445351 0.250000000 0.905634739 18 0.498747630 0.250000000 0.918878727 19 0.763249589 0.250000000 0.970905671 20 0.235750568 0.250000000 0.970930253 === Lattice parameters === a ,b ,c = 14.22145306 7.20038497 44.57486200 Bohr alpha,beta,gamma = 90.00000000 90.17643914 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 3.6002 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 3.6002 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 -0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 57 KNXP,KNYP,KNZP = 19 10 57 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 57 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 4947 39425 39425 !pwBS kgp_reduced = 39425 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 39425 !kgp = 39425 !kgp_reduced = 39425 !|| ista_kngp, iend_kngp = 1, 1972, mp_kngp = 1972, kngp = 39425 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 767 n_rGpv = 19 10 57 mmdim = 38 20 114 !pwBS: g_list size = 38 20 114 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 257390592 145562560 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 257394752 247093888 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1103 -0.3272 0.0703 -0.2500 -0.3750 0.5000 0.5000 2 -0.1103 -0.1091 0.0703 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 4957 4957 6143 !# JJT(=sum(iba)) = 9870 MEAN GRV = 3.99991500 !# pwbs kg_gamma = 0 ! iba( 1) = 4913, nbase( 4913, 1) = 6143 ! iba( 2) = 4957, nbase( 4957, 2) = 5567 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 1972, mp_kgpm = 1972, kgpm = 39425 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4913 <> !|| ik = 2 iba( 2) = 4957 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002091809547 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2091809547D-02 alf = 2.166667 aamin = 13.000000 ! kg = 39425 newldg = 13125 Ewald sum = 0.180978646003D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.83100 1 1 2 8 m_XC_cal_potential 0.08700 4 2 3 13 m_ES_WF_in_Rspace(1) 0.03200 42 3 4 15 m_ES_Vnonlocal_W 0.03200 8 4 5 11 betar_dot_Psi 0.02700 12 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 10 modified_gram_schmidt 0.01600 4 7 8 16 evolve_WFs_in_subspace 0.01500 2 8 9 26 m_Force_term_drv_of_flmt 0.01500 1 9 10 4 m_PP_local_part 0.01400 1 10 11 12 energy_eigen_values 0.01000 4 11 12 22 m_CD_softpart 0.00700 1 12 13 25 m_CD_mix_pulay 0.00100 1 13 14 28 m_Force_term_Elocal_and_Epc 0.00100 1 14 15 30 m_CD_wd_chgq 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 11551 311 1 1 ---- TOTAL ENERGY FOR 11551 -TH ITER= -49.466503760116 edel = 0.291385D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.617492387558 HA= 200.199635356921 XC= -22.021333756115 LO= -477.941755744130 NL= 17.700811993022 EW= 180.978646002627 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1092, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines (11551) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06400 24.90 6 1 2 17 decide_correction_vector 0.05500 21.40 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04100 15.95 54 3 4 20 prepare_Hloc_phi 0.03900 15.18 6 4 5 15 m_ES_Vnonlocal_W 0.03200 12.45 8 5 6 8 m_XC_cal_potential 0.02400 9.34 2 6 7 11 betar_dot_Psi 0.02300 8.95 10 7 8 16 evolve_WFs_in_subspace 0.01400 5.45 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.28 6 9 10 22 m_CD_softpart 0.00800 3.11 1 10 Total cputime of ( 11551 )-th iteration 0.25700 / 2503.306 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11552 311 1 2 ---- TOTAL ENERGY FOR 11552 -TH ITER= -76.050294477605 edel = -0.265838D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.638848349926 HA= 278.695707520759 XC= -24.295955612606 LO= -564.704219676966 NL= 20.637145336625 EW= 180.978646002627 PC= 0.000000000000 EN= -0.000466397971 PHYSICALLY CORRECT ENERGY = -76.050061278620 ### Warning(4202): Number of <> = 63, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11553 311 1 3 ---- TOTAL ENERGY FOR 11553 -TH ITER= -77.804305867372 edel = -0.175401D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.649758432357 HA= 273.614807133908 XC= -24.402475157355 LO= -559.298324055999 NL= 19.653281777089 EW= 180.978646002627 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11554 311 1 4 ---- TOTAL ENERGY FOR 11554 -TH ITER= -78.218851344086 edel = -0.414545D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.212806669198 HA= 270.226385164535 XC= -24.283205384653 LO= -555.264510225910 NL= 18.911026430117 EW= 180.978646002627 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11555 311 1 5 ---- TOTAL ENERGY FOR 11555 -TH ITER= -78.437597611651 edel = -0.218746D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.353236266225 HA= 267.055795767602 XC= -23.970009387917 LO= -550.510998574082 NL= 17.655732313894 EW= 180.978646002627 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11556 311 1 6 ---- TOTAL ENERGY FOR 11556 -TH ITER= -78.464682618703 edel = -0.270850D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.338789751150 HA= 266.386807250253 XC= -23.962127353739 LO= -549.807168555998 NL= 17.600370287003 EW= 180.978646002627 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11557 311 1 7 ---- TOTAL ENERGY FOR 11557 -TH ITER= -78.521808881310 edel = -0.571263D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.336603250866 HA= 264.302221985358 XC= -23.963207322795 LO= -547.690166097851 NL= 17.514093300485 EW= 180.978646002627 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11558 311 1 8 ---- TOTAL ENERGY FOR 11558 -TH ITER= -78.538663217378 edel = -0.168543D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.276975864852 HA= 263.589759136162 XC= -23.940896377967 LO= -546.898527584537 NL= 17.455379741485 EW= 180.978646002627 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 263, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11559 311 1 9 ---- TOTAL ENERGY FOR 11559 -TH ITER= -78.578205002175 edel = -0.395418D-01 : SOLVER = SUBMAT + RMM3 KI= 30.186112197115 HA= 261.131075896370 XC= -23.905063590237 LO= -544.384440609623 NL= 17.415465101572 EW= 180.978646002627 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1016, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines (11559) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03100 20.00 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02600 16.77 36 2 3 11 betar_dot_Psi 0.02500 16.13 10 3 4 8 m_XC_cal_potential 0.02300 14.84 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.68 2 5 6 10 modified_gram_schmidt 0.00900 5.81 2 6 7 22 m_CD_softpart 0.00700 4.52 1 7 8 12 energy_eigen_values 0.00500 3.23 2 8 9 23 m_CD_hardpart 0.00100 0.65 1 9 Total cputime of ( 11559 )-th iteration 0.15500 / 2505.261 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11560 311 1 10 ---- TOTAL ENERGY FOR 11560 -TH ITER= -78.589820564603 edel = -0.116156D-01 : SOLVER = SUBMAT + RMM3 KI= 30.138488182653 HA= 259.878606131276 XC= -23.887679932217 LO= -543.094046920404 NL= 17.396165971463 EW= 180.978646002627 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 263, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11561 311 1 11 ---- TOTAL ENERGY FOR 11561 -TH ITER= -78.592655402621 edel = -0.283484D-02 : SOLVER = SUBMAT + RMM3 KI= 30.148756506721 HA= 259.896294301757 XC= -23.892082636700 LO= -543.134391997574 NL= 17.410122420548 EW= 180.978646002627 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2986, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11562 311 1 12 ---- TOTAL ENERGY FOR 11562 -TH ITER= -78.597067030200 edel = -0.441163D-02 : SOLVER = SUBMAT + RMM3 KI= 30.146069892931 HA= 258.938085300176 XC= -23.890757697141 LO= -542.187832171347 NL= 17.418721642554 EW= 180.978646002627 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3766, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11563 311 1 13 ---- TOTAL ENERGY FOR 11563 -TH ITER= -78.603948537669 edel = -0.688151D-02 : SOLVER = SUBMAT + RMM3 KI= 30.093992956639 HA= 257.482340440032 XC= -23.868986137909 LO= -540.683232287712 NL= 17.393290488653 EW= 180.978646002627 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3724, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11564 311 1 14 ---- TOTAL ENERGY FOR 11564 -TH ITER= -78.603214146158 edel = 0.734392D-03 : SOLVER = SUBMAT + RMM3 KI= 30.057271792402 HA= 256.506148167061 XC= -23.853812870706 LO= -539.664718344667 NL= 17.373251107124 EW= 180.978646002627 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1877, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11565 311 1 15 ---- TOTAL ENERGY FOR 11565 -TH ITER= -78.604867349992 edel = -0.165320D-02 : SOLVER = SUBMAT + RMM3 KI= 30.065562982668 HA= 257.159150708978 XC= -23.858278455041 LO= -540.324251790335 NL= 17.374303201110 EW= 180.978646002627 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1193, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines (11565) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 20.25 8 1 2 8 m_XC_cal_potential 0.02800 17.18 2 2 3 13 m_ES_WF_in_Rspace(1) 0.02600 15.95 36 3 4 11 betar_dot_Psi 0.02400 14.72 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.20 2 5 6 10 modified_gram_schmidt 0.00900 5.52 2 6 7 22 m_CD_softpart 0.00800 4.91 1 7 8 12 energy_eigen_values 0.00400 2.45 2 8 9 23 m_CD_hardpart 0.00100 0.61 1 9 10 25 m_CD_mix_pulay 0.00100 0.61 1 10 Total cputime of ( 11565 )-th iteration 0.16300 / 2506.201 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11566 311 1 16 ---- TOTAL ENERGY FOR 11566 -TH ITER= -78.604882217006 edel = -0.148670D-04 : SOLVER = SUBMAT + RMM3 KI= 30.065738726326 HA= 257.313562923046 XC= -23.858561898702 LO= -540.479562236794 NL= 17.375294266492 EW= 180.978646002627 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines (11566) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03200 20.51 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02700 17.31 36 2 3 8 m_XC_cal_potential 0.02300 14.74 2 3 4 11 betar_dot_Psi 0.02200 14.10 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.62 2 5 6 10 modified_gram_schmidt 0.01000 6.41 2 6 7 22 m_CD_softpart 0.00700 4.49 1 7 8 12 energy_eigen_values 0.00500 3.21 2 8 9 23 m_CD_hardpart 0.00100 0.64 1 9 10 25 m_CD_mix_pulay 0.00100 0.64 1 10 Total cputime of ( 11566 )-th iteration 0.15600 / 2506.356 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11567 311 1 17 ---- TOTAL ENERGY FOR 11567 -TH ITER= -78.604982585383 edel = -0.100368D-03 : SOLVER = SUBMAT + RMM3 KI= 30.065503090492 HA= 257.293532194736 XC= -23.858717775032 LO= -540.460973444648 NL= 17.377027346442 EW= 180.978646002627 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11568 311 1 18 ---- TOTAL ENERGY FOR 11568 -TH ITER= -78.605017560029 edel = -0.349746D-04 : SOLVER = SUBMAT + RMM3 KI= 30.060910201410 HA= 257.201594481797 XC= -23.856955231171 LO= -540.365058177455 NL= 17.375845162764 EW= 180.978646002627 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11569 311 1 19 ---- TOTAL ENERGY FOR 11569 -TH ITER= -78.605019720231 edel = -0.216020D-05 : SOLVER = SUBMAT + RMM3 KI= 30.061721992019 HA= 257.235872453350 XC= -23.857238686419 LO= -540.400622652360 NL= 17.376601170552 EW= 180.978646002627 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11570 311 1 20 ---- TOTAL ENERGY FOR 11570 -TH ITER= -78.605030641103 edel = -0.109209D-04 : SOLVER = SUBMAT + RMM3 KI= 30.060581673340 HA= 257.192327145698 XC= -23.856692058679 LO= -540.355647121603 NL= 17.375753717513 EW= 180.978646002627 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11571 311 1 21 ---- TOTAL ENERGY FOR 11571 -TH ITER= -78.605033443993 edel = -0.280289D-05 : SOLVER = SUBMAT + RMM3 KI= 30.060191227461 HA= 257.168743811665 XC= -23.856549480317 LO= -540.331596186230 NL= 17.375531180801 EW= 180.978646002627 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11572 311 1 22 ---- TOTAL ENERGY FOR 11572 -TH ITER= -78.605034061589 edel = -0.617596D-06 : SOLVER = SUBMAT + RMM3 KI= 30.059931009642 HA= 257.156146536084 XC= -23.856426695201 LO= -540.318790042288 NL= 17.375459127546 EW= 180.978646002627 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11573 311 1 23 ---- TOTAL ENERGY FOR 11573 -TH ITER= -78.605034261502 edel = -0.199913D-06 : SOLVER = SUBMAT + RMM3 KI= 30.059809589585 HA= 257.149029965501 XC= -23.856379501959 LO= -540.311601343729 NL= 17.375461026473 EW= 180.978646002627 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11574 311 1 24 ---- TOTAL ENERGY FOR 11574 -TH ITER= -78.605034524296 edel = -0.262794D-06 : SOLVER = SUBMAT + RMM3 KI= 30.059946664035 HA= 257.153287372855 XC= -23.856434893666 LO= -540.316066105279 NL= 17.375586435132 EW= 180.978646002627 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11575 311 1 25 ---- TOTAL ENERGY FOR 11575 -TH ITER= -78.605034687440 edel = -0.163144D-06 : SOLVER = SUBMAT + RMM3 KI= 30.059891579697 HA= 257.154630544953 XC= -23.856413585365 LO= -540.317319604218 NL= 17.375530374866 EW= 180.978646002627 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11576 311 1 26 ---- TOTAL ENERGY FOR 11576 -TH ITER= -78.605034768131 edel = -0.806912D-07 : SOLVER = SUBMAT + RMM3 KI= 30.059981095076 HA= 257.161990486552 XC= -23.856450222357 LO= -540.324741386020 NL= 17.375539255991 EW= 180.978646002627 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11577 311 1 27 ---- TOTAL ENERGY FOR 11577 -TH ITER= -78.605034821054 edel = -0.529230D-07 : SOLVER = SUBMAT + RMM3 KI= 30.059920718575 HA= 257.159294080344 XC= -23.856426243935 LO= -540.321990363251 NL= 17.375520984585 EW= 180.978646002627 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11578 311 1 28 ---- TOTAL ENERGY FOR 11578 -TH ITER= -78.605034831978 edel = -0.109241D-07 : SOLVER = SUBMAT + RMM3 KI= 30.059891373303 HA= 257.158206010338 XC= -23.856414513952 LO= -540.320875526114 NL= 17.375511821820 EW= 180.978646002627 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11579 311 1 29 ---- TOTAL ENERGY FOR 11579 -TH ITER= -78.605034846862 edel = -0.148841D-07 : SOLVER = SUBMAT + RMM3 KI= 30.059917827905 HA= 257.159454936695 XC= -23.856425046132 LO= -540.322149543393 NL= 17.375520975437 EW= 180.978646002627 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11580 311 1 30 ---- TOTAL ENERGY FOR 11580 -TH ITER= -78.605034849996 edel = -0.313382D-08 : SOLVER = SUBMAT + RMM3 KI= 30.059912755805 HA= 257.159277068763 XC= -23.856422724859 LO= -540.321968069916 NL= 17.375520117583 EW= 180.978646002627 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11581 311 1 31 ---- TOTAL ENERGY FOR 11581 -TH ITER= -78.605034860115 edel = -0.101188D-07 : SOLVER = SUBMAT + RMM3 KI= 30.059903325778 HA= 257.158887083405 XC= -23.856419020766 LO= -540.321570842309 NL= 17.375518591150 EW= 180.978646002627 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11582 311 1 32 ---- TOTAL ENERGY FOR 11582 -TH ITER= -78.605034861268 edel = -0.115347D-08 : SOLVER = SUBMAT + RMM3 KI= 30.059902008560 HA= 257.158909384304 XC= -23.856418232892 LO= -540.321592708815 NL= 17.375518684948 EW= 180.978646002627 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1153D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 11582 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.281219 5.400289 12.042752 0.000008 0.000000 0.000983 0.000984 !forc 2 11 9.868659 1.800096 32.511090 -0.000008 0.000000 -0.000983 0.000984 !forc 3 2 8.398206 5.400289 10.628396 -0.000028 0.000000 0.000949 0.000949 !forc 4 12 5.751672 1.800096 33.925446 0.000028 0.000000 -0.000949 0.000949 !forc 5 4 10.457038 1.800096 9.128359 -0.000019 0.000000 0.000846 0.000846 !forc 6 14 3.692840 5.400289 35.425482 0.000019 0.000000 -0.000846 0.000846 !forc 7 13 10.347193 5.400289 35.249236 0.000021 0.000000 -0.000781 0.000782 !forc 8 3 3.802685 1.800096 9.304606 -0.000021 0.000000 0.000781 0.000782 !forc 9 5 0.061920 1.800096 6.851534 -0.000012 0.000000 0.000555 0.000555 !forc 10 15 -0.133479 5.400289 37.723270 0.000012 0.000000 -0.000555 0.000555 STRESS TENSOR KI 0.0043645530 -0.0000000000 0.0000096693 -0.0000000000 0.0043748419 -0.0000000000 0.0000096693 -0.0000000000 0.0044319439 STRESS TENSOR G1 -0.0004324156 0.0000000000 -0.0000046442 0.0000000000 -0.0004307095 -0.0000000000 -0.0000046442 -0.0000000000 -0.0004426716 STRESS TENSOR G2 0.0003064767 -0.0000000000 0.0000030784 -0.0000000000 0.0003064024 0.0000000000 0.0000030784 0.0000000000 0.0003126472 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014753014 0.0000000000 0.0000000000 0.0000000000 -0.0014753014 -0.0000000000 0.0000000000 -0.0000000000 -0.0014753014 STRESS TENSOR XC -0.0016012402 0.0000000000 -0.0000015659 0.0000000000 -0.0015996085 -0.0000000000 -0.0000015659 -0.0000000000 -0.0016053258 STRESS TENSOR LO -0.1138375195 0.0000000000 0.0010511678 0.0000000000 -0.1158019356 -0.0000000000 0.0010511678 -0.0000000000 0.1093005058 STRESS TENSOR HA 0.0547906101 -0.0000000000 -0.0003385015 -0.0000000000 0.0556117705 0.0000000000 -0.0003385015 0.0000000000 -0.0540627356 STRESS TENSOR NL 0.0053393495 -0.0000000000 -0.0000541439 -0.0000000000 0.0053424139 -0.0000000000 -0.0000541439 -0.0000000000 0.0053087164 STRESS TENSOR EW 0.0509494420 -0.0000000000 -0.0006664913 -0.0000000000 0.0520737511 0.0000000000 -0.0006664913 0.0000000000 -0.0633735121 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000051949 -0.0000000000 0.0000001346 -0.0000000000 0.0000012334 0.0000000000 0.0000001346 0.0000000000 -0.0000004075 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000051949 -0.0000000000 0.0000001346 -0.0000000000 0.0000012334 0.0000000000 0.0000001346 0.0000000000 -0.0000004075 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.28121889 5.40028873 12.04275173 0.3024000 0.7500000 0.2703117 !ion 2 8.39820576 5.40028873 10.62839558 0.5917326 0.7500000 0.2387178 !ion 3 3.80268522 1.80009624 9.30460558 0.2684420 0.2500000 0.2088676 !ion 4 10.45703814 1.80009624 9.12835884 0.7363333 0.2500000 0.2051337 !ion 5 0.06191955 1.80009624 6.85153416 0.0051274 0.2500000 0.1537111 !ion 6 6.97832392 1.80009624 6.17890099 0.4913891 0.2500000 0.1388498 !ion 7 -0.00041923 5.40028873 4.20630371 0.0004454 0.7500000 0.0943653 !ion 8 7.12272429 5.40028873 3.60545700 0.5012524 0.7500000 0.0811213 !ion 9 3.36484921 5.40028873 1.29191095 0.2367504 0.7500000 0.0290943 !ion 10 10.86664539 5.40028873 1.27975711 0.7642494 0.7500000 0.0290697 !ion 11 9.86865895 1.80009624 32.51108957 0.6976000 0.2500000 0.7296883 !ion 12 5.75167208 1.80009624 33.92544572 0.4082674 0.2500000 0.7612822 !ion 13 10.34719262 5.40028873 35.24923572 0.7315580 0.7500000 0.7911324 !ion 14 3.69283970 5.40028873 35.42548246 0.2636667 0.7500000 0.7948663 !ion 15 -0.13347932 5.40028873 37.72327040 -0.0051274 0.7500000 0.8462889 !ion 16 7.17155392 5.40028873 38.37494031 0.5086109 0.7500000 0.8611502 !ion 17 -0.07114054 1.80009624 40.36850085 -0.0004454 0.2500000 0.9056347 !ion 18 7.02715355 1.80009624 40.94838430 0.4987476 0.2500000 0.9188787 !ion 19 10.78502863 1.80009624 43.26193035 0.7632496 0.2500000 0.9709057 !ion 20 3.28323245 1.80009624 43.27408419 0.2357506 0.2500000 0.9709303 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.06481889 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.013576 0.024101 0.031162 0.078566 0.089968 0.106291 ik = 2 0.037370 0.050037 0.056711 0.106211 0.107536 0.137737 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 13 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.03200 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02500 36 3 4 11 betar_dot_Psi 0.02400 10 4 5 16 evolve_WFs_in_subspace 0.01500 2 5 6 26 m_Force_term_drv_of_flmt 0.01500 1 6 7 10 modified_gram_schmidt 0.01000 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00500 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 23 m_CD_hardpart 0.00100 1 11 12 28 m_Force_term_Elocal_and_Epc 0.00100 1 12 13 30 m_CD_wd_chgq 0.00100 1 13 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.302400 0.750000 0.270312 4.2812 5.4003 12.0428 1 1 1 !** 2 0.591733 0.750000 0.238718 8.3982 5.4003 10.6284 1 1 1 !** 3 0.268442 0.250000 0.208868 3.8027 1.8001 9.3046 1 1 1 !** 4 0.736333 0.250000 0.205134 10.4570 1.8001 9.1284 1 1 1 !** 5 0.005127 0.250000 0.153711 0.0619 1.8001 6.8515 1 1 1 !** 6 0.491389 0.250000 0.138850 6.9783 1.8001 6.1789 1 1 1 !** 7 0.000445 0.750000 0.094365 -0.0004 5.4003 4.2063 1 1 1 !** 8 0.501252 0.750000 0.081121 7.1227 5.4003 3.6055 1 1 1 !** 9 0.236750 0.750000 0.029094 3.3648 5.4003 1.2919 1 1 1 !** 10 0.764249 0.750000 0.029070 10.8666 5.4003 1.2798 1 1 1 !** 11 0.697600 0.250000 0.729688 9.8687 1.8001 32.5111 1 1 1 !** 12 0.408267 0.250000 0.761282 5.7517 1.8001 33.9254 1 1 1 !** 13 0.731558 0.750000 0.791132 10.3472 5.4003 35.2492 1 1 1 !** 14 0.263667 0.750000 0.794866 3.6928 5.4003 35.4255 1 1 1 !** 15 -0.005127 0.750000 0.846289 -0.1335 5.4003 37.7233 1 1 1 !** 16 0.508611 0.750000 0.861150 7.1716 5.4003 38.3749 1 1 1 !** 17 -0.000445 0.250000 0.905635 -0.0711 1.8001 40.3685 1 1 1 !** 18 0.498748 0.250000 0.918879 7.0272 1.8001 40.9484 1 1 1 !** 19 0.763250 0.250000 0.970906 10.7850 1.8001 43.2619 1 1 1 !** 20 0.235751 0.250000 0.970930 3.2832 1.8001 43.2741 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2214376117 -0.0000000000 -0.0209632582 b_vector -0.0000000000 7.2003849741 -0.0000000000 c_vector -0.0715597682 0.0000000000 44.5748045603 -- stress tensor obtained from iteration_unit_cell 311 -- 0.0000051949 -0.0000000000 0.0000001346 -0.0000000000 0.0000012334 0.0000000000 0.0000001346 0.0000000000 -0.0000004075 -- current cps and pos -- 4.2812188926 5.4002887306 12.0427517317 0.3023999720 0.7500000000 0.2703116960 8.3982057597 5.4002887306 10.6283955787 0.5917326069 0.7500000000 0.2387178211 3.8026852248 1.8000962435 9.3046055845 0.2684420413 0.2500000000 0.2088676125 10.4570381394 1.8000962435 9.1283588395 0.7363332559 0.2500000000 0.2051337044 0.0619195488 1.8000962435 6.8515341573 0.0051274056 0.2500000000 0.1537110866 6.9783239236 1.8000962435 6.1789009935 0.4913891389 0.2500000000 0.1388497868 -0.0004192302 5.4002887306 4.2063037082 0.0004453506 0.7500000000 0.0943652605 7.1227242946 5.4002887306 3.6054569982 0.5012523705 0.7500000000 0.0811212728 3.3648492093 5.4002887306 1.2919109471 0.2367504105 0.7500000000 0.0290943285 10.8666453915 5.4002887306 1.2797571121 0.7642494319 0.7500000000 0.0290697465 9.8686589509 1.8000962435 32.5110895704 0.6976000280 0.2500000000 0.7296883040 5.7516720838 1.8000962435 33.9254457234 0.4082673931 0.2500000000 0.7612821789 10.3471926187 5.4002887306 35.2492357176 0.7315579587 0.7500000000 0.7911323875 3.6928397041 5.4002887306 35.4254824626 0.2636667441 0.7500000000 0.7948662956 -0.1334793170 5.4002887306 37.7232704031 -0.0051274056 0.7500000000 0.8462889134 7.1715539199 5.4002887306 38.3749403087 0.5086108611 0.7500000000 0.8611502132 -0.0711405380 1.8000962435 40.3685008521 -0.0004453506 0.2500000000 0.9056347395 7.0271535489 1.8000962435 40.9483843039 0.4987476295 0.2500000000 0.9188787272 10.7850286342 1.8000962435 43.2619303550 0.7632495895 0.2500000000 0.9709056715 3.2832324520 1.8000962435 43.2740841900 0.2357505681 0.2500000000 0.9709302535 -- max. stress : 0.0000051949 -- -- force acting on the unit cell -- a_vector 0.0000738756 -0.0000000000 0.0000019227 b_vector -0.0000000000 0.0000088808 0.0000000000 c_vector 0.0000056279 0.0000000000 -0.0000181730 -- BFGS force acting on the unit cell -- a_vector 0.0049144258 -0.0000000000 -0.0000382325 b_vector 0.0000000000 0.0007421331 0.0000000000 c_vector -0.0001485421 -0.0000000000 -0.0028581944 max: 0.0049144258 -- new lattice -- a_vector 14.2263520375 -0.0000000000 -0.0210014907 b_vector -0.0000000000 7.2011271072 -0.0000000000 c_vector -0.0717083102 0.0000000000 44.5719463659 -- new cps and pos -- 4.2826648622 5.4008453304 12.0419675669 0.3023999720 0.7500000000 0.2703116960 8.4010783261 5.4008453304 10.6276906534 0.5917326069 0.7500000000 0.2387178211 3.8039734377 1.8002817768 9.3039983370 0.2684420413 0.2500000000 0.2088676125 10.4606263236 1.8002817768 9.1277443757 0.7363332559 0.2500000000 0.2051337044 0.0619219145 1.8002817768 6.8510946251 0.0051274056 0.2500000000 0.1537110866 6.9807181940 1.8002817768 6.1784853467 0.4913891389 0.2500000000 0.1388497868 -0.0004310588 5.4008453304 4.2060339770 0.0004453506 0.7500000000 0.0943652605 7.1251756123 5.4008453304 3.6052059737 0.5012523705 0.7500000000 0.0811212728 3.3660083799 5.4008453304 1.2918187383 0.2367504105 0.7500000000 0.0290943285 10.8703969206 5.4008453304 1.2796448060 0.7642494319 0.7500000000 0.0290697465 9.8719788651 1.8002817768 32.5089773084 0.6976000280 0.2500000000 0.7296883040 5.7535654012 1.8002817768 33.9232542218 0.4082673931 0.2500000000 0.7612821789 10.3506702896 5.4008453304 35.2469465382 0.7315579587 0.7500000000 0.7911323875 3.6940174036 5.4008453304 35.4232004996 0.2636667441 0.7500000000 0.7948662956 -0.1336302248 5.4008453304 37.7208517408 -0.0051274056 0.7500000000 0.8462889134 7.1739255333 5.4008453304 38.3724595285 0.5086108611 0.7500000000 0.8611502132 -0.0712772515 1.8002817768 40.3659123890 -0.0004453506 0.2500000000 0.9056347395 7.0294681150 1.8002817768 40.9457389015 0.4987476295 0.2500000000 0.9188787272 10.7886353474 1.8002817768 43.2591261369 0.7632495895 0.2500000000 0.9709056715 3.2842468067 1.8002817768 43.2713000692 0.2357505681 0.2500000000 0.9709302535 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4417 0.0000 0.0002 14.2264 -0.0000 -0.0717 0.0000 0.8725 0.0000 -0.0000 7.2011 0.0000 0.0007 -0.0000 0.1410 -0.0210 -0.0000 44.5719 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.22637 a2= 7.20113 a3= 44.57200 a.u. a = 90.00000 b = 90.17676 g = 90.00000 deg. axis angle 19.61968 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4417 0.0000 0.0002 14.2264 -0.0000 -0.0717 0.0000 0.8725 0.0000 -0.0000 7.2011 0.0000 0.0007 -0.0000 0.1410 -0.0210 -0.0000 44.5719 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.282664862 5.400845330 12.041967567 0.000000000 2 8.401078326 5.400845330 10.627690653 0.000000000 3 3.803973438 1.800281777 9.303998337 0.000000000 4 10.460626324 1.800281777 9.127744376 0.000000000 5 0.061921915 1.800281777 6.851094625 0.000000000 6 6.980718194 1.800281777 6.178485347 0.000000000 7 -0.000431059 5.400845330 4.206033977 0.000000000 8 7.125175612 5.400845330 3.605205974 0.000000000 9 3.366008380 5.400845330 1.291818738 0.000000000 10 10.870396921 5.400845330 1.279644806 0.000000000 11 9.871978865 1.800281777 32.508977308 0.000000000 12 5.753565401 1.800281777 33.923254222 0.000000000 13 10.350670290 5.400845330 35.246946538 0.000000000 14 3.694017404 5.400845330 35.423200500 0.000000000 15 -0.133630225 5.400845330 37.720851741 0.000000000 16 7.173925533 5.400845330 38.372459528 0.000000000 17 -0.071277251 1.800281777 40.365912389 0.000000000 18 7.029468115 1.800281777 40.945738902 0.000000000 19 10.788635347 1.800281777 43.259126137 0.000000000 20 3.284246807 1.800281777 43.271300069 0.000000000 === Symmetrized internal coordinates === 1 0.302399972 0.750000000 0.270311696 2 0.591732607 0.750000000 0.238717821 3 0.268442041 0.250000000 0.208867612 4 0.736333256 0.250000000 0.205133704 5 0.005127406 0.250000000 0.153711087 6 0.491389139 0.250000000 0.138849787 7 0.000445351 0.750000000 0.094365261 8 0.501252370 0.750000000 0.081121273 9 0.236750411 0.750000000 0.029094329 10 0.764249432 0.750000000 0.029069747 11 0.697600028 0.250000000 0.729688304 12 0.408267393 0.250000000 0.761282179 13 0.731557959 0.750000000 0.791132388 14 0.263666744 0.750000000 0.794866296 15 -0.005127406 0.750000000 0.846288913 16 0.508610861 0.750000000 0.861150213 17 -0.000445351 0.250000000 0.905634739 18 0.498747630 0.250000000 0.918878727 19 0.763249589 0.250000000 0.970905671 20 0.235750568 0.250000000 0.970930253 === Lattice parameters === a ,b ,c = 14.22636754 7.20112711 44.57200405 Bohr alpha,beta,gamma = 90.00000000 90.17676079 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 3.6006 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 3.6006 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 57 KNXP,KNYP,KNZP = 19 10 57 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 57 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 4953 39459 39459 !pwBS kgp_reduced = 39459 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 39459 !kgp = 39459 !kgp_reduced = 39459 !|| ista_kngp, iend_kngp = 1, 1973, mp_kngp = 1973, kngp = 39459 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 767 n_rGpv = 19 10 57 mmdim = 38 20 114 !pwBS: g_list size = 38 20 114 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 257401472 262939008 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 262939136 247094080 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1103 -0.3272 0.0703 -0.2500 -0.3750 0.5000 0.5000 2 -0.1103 -0.1091 0.0703 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 4959 4959 6143 !# JJT(=sum(iba)) = 9874 MEAN GRV = 3.99992561 !# pwbs kg_gamma = 0 ! iba( 1) = 4915, nbase( 4915, 1) = 6143 ! iba( 2) = 4959, nbase( 4959, 2) = 5575 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 1973, mp_kgpm = 1973, kgpm = 39459 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4915 <> !|| ik = 2 iba( 2) = 4959 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002091005534 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2091005534D-02 alf = 2.166667 aamin = 13.000000 ! kg = 39459 newldg = 13129 Ewald sum = 0.180855268179D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 16 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.83300 1 1 2 8 m_XC_cal_potential 0.08700 4 2 3 15 m_ES_Vnonlocal_W 0.03200 8 3 4 11 betar_dot_Psi 0.03000 12 4 5 13 m_ES_WF_in_Rspace(1) 0.02900 42 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 16 evolve_WFs_in_subspace 0.01500 2 7 8 26 m_Force_term_drv_of_flmt 0.01500 1 8 9 4 m_PP_local_part 0.01300 1 9 10 10 modified_gram_schmidt 0.01200 4 10 11 12 energy_eigen_values 0.01000 4 11 12 22 m_CD_softpart 0.00700 1 12 13 25 m_CD_mix_pulay 0.00100 1 13 14 23 m_CD_hardpart 0.00100 1 14 15 28 m_Force_term_Elocal_and_Epc 0.00100 1 15 16 30 m_CD_wd_chgq 0.00100 1 16 <> ---- iteration(total, unitcell, ionic, elelctronic) = 11583 312 1 1 ---- TOTAL ENERGY FOR 11583 -TH ITER= -49.594233960797 edel = 0.290108D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.174549198804 HA= 197.514258372081 XC= -22.023366616074 LO= -474.896225813537 NL= 17.781282719411 EW= 180.855268178518 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 718, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines (11583) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.57 6 1 2 17 decide_correction_vector 0.05400 21.01 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 16.73 54 3 4 20 prepare_Hloc_phi 0.04000 15.56 6 4 5 15 m_ES_Vnonlocal_W 0.03800 14.79 8 5 6 8 m_XC_cal_potential 0.02400 9.34 2 6 7 11 betar_dot_Psi 0.02000 7.78 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.84 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.67 6 9 10 22 m_CD_softpart 0.00700 2.72 1 10 Total cputime of ( 11583 )-th iteration 0.25700 / 2510.151 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11584 312 1 2 ---- TOTAL ENERGY FOR 11584 -TH ITER= -76.025434486868 edel = -0.264312D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.597027345425 HA= 278.254145857569 XC= -24.246811181388 LO= -564.183567788161 NL= 20.698503101170 EW= 180.855268178518 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 52, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11585 312 1 3 ---- TOTAL ENERGY FOR 11585 -TH ITER= -77.748420851060 edel = -0.172299D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.637857546256 HA= 274.312577963266 XC= -24.382273851240 LO= -559.797857537496 NL= 19.626006849637 EW= 180.855268178518 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11586 312 1 4 ---- TOTAL ENERGY FOR 11586 -TH ITER= -78.195279464499 edel = -0.446859D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.223705831520 HA= 270.408531233196 XC= -24.281538732717 LO= -555.298681835154 NL= 18.897435860139 EW= 180.855268178518 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11587 312 1 5 ---- TOTAL ENERGY FOR 11587 -TH ITER= -78.466396002259 edel = -0.271117D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.320903129899 HA= 265.921705881573 XC= -23.958995259121 LO= -549.233247077486 NL= 17.627969144358 EW= 180.855268178518 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11588 312 1 6 ---- TOTAL ENERGY FOR 11588 -TH ITER= -78.483362670745 edel = -0.169667D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.324904355563 HA= 265.612343383546 XC= -23.957308169758 LO= -548.909631342681 NL= 17.591060924068 EW= 180.855268178518 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11589 312 1 7 ---- TOTAL ENERGY FOR 11589 -TH ITER= -78.505936627471 edel = -0.225740D-01 : SOLVER = SUBMAT + RMM3 KI= 30.342054377592 HA= 264.877169505439 XC= -23.962422977759 LO= -548.120687751606 NL= 17.502682040346 EW= 180.855268178518 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines (11589) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03400 21.66 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02800 17.83 36 2 3 8 m_XC_cal_potential 0.02400 15.29 2 3 4 11 betar_dot_Psi 0.02200 14.01 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.55 2 5 6 10 modified_gram_schmidt 0.01100 7.01 2 6 7 22 m_CD_softpart 0.00700 4.46 1 7 8 12 energy_eigen_values 0.00600 3.82 2 8 9 23 m_CD_hardpart 0.00100 0.64 1 9 Total cputime of ( 11589 )-th iteration 0.15700 / 2511.591 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11590 312 1 8 ---- TOTAL ENERGY FOR 11590 -TH ITER= -78.521139228785 edel = -0.152026D-01 : SOLVER = SUBMAT + RMM3 KI= 30.282715746802 HA= 264.252549368885 XC= -23.941894448879 LO= -547.427002942275 NL= 17.457224868165 EW= 180.855268178518 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 542, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11591 312 1 9 ---- TOTAL ENERGY FOR 11591 -TH ITER= -78.587454970688 edel = -0.663157D-01 : SOLVER = SUBMAT + RMM3 KI= 30.177423769378 HA= 259.768012164665 XC= -23.902327914832 LO= -542.935850262864 NL= 17.450019094447 EW= 180.855268178518 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1074, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11592 312 1 10 ---- TOTAL ENERGY FOR 11592 -TH ITER= -78.595734594908 edel = -0.827962D-02 : SOLVER = SUBMAT + RMM3 KI= 30.135379834913 HA= 258.431969319157 XC= -23.887313021410 LO= -541.564321553283 NL= 17.433282647197 EW= 180.855268178518 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11593 312 1 11 ---- TOTAL ENERGY FOR 11593 -TH ITER= -78.592452301736 edel = 0.328229D-02 : SOLVER = SUBMAT + RMM3 KI= 30.164311397186 HA= 259.644149576319 XC= -23.897661259213 LO= -542.804169180982 NL= 17.445648986437 EW= 180.855268178518 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1400, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11594 312 1 12 ---- TOTAL ENERGY FOR 11594 -TH ITER= -78.573923154234 edel = 0.185291D-01 : SOLVER = SUBMAT + RMM3 KI= 30.174241433184 HA= 261.163688314269 XC= -23.899918628531 LO= -544.292120158553 NL= 17.424917706880 EW= 180.855268178518 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1950, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11595 312 1 13 ---- TOTAL ENERGY FOR 11595 -TH ITER= -78.591111313199 edel = -0.171882D-01 : SOLVER = SUBMAT + RMM3 KI= 30.141593209784 HA= 259.826395095509 XC= -23.888141572993 LO= -542.938233636593 NL= 17.412007412576 EW= 180.855268178518 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3882, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11596 312 1 14 ---- TOTAL ENERGY FOR 11596 -TH ITER= -78.603341128028 edel = -0.122298D-01 : SOLVER = SUBMAT + RMM3 KI= 30.096646161137 HA= 257.562958679203 XC= -23.869619949456 LO= -540.634867084628 NL= 17.386272887197 EW= 180.855268178518 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4082, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11597 312 1 15 ---- TOTAL ENERGY FOR 11597 -TH ITER= -78.601407079349 edel = 0.193405D-02 : SOLVER = SUBMAT + RMM3 KI= 30.049358827961 HA= 255.882009483673 XC= -23.851939969832 LO= -538.900593794923 NL= 17.364490195254 EW= 180.855268178518 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2179, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11598 312 1 16 ---- TOTAL ENERGY FOR 11598 -TH ITER= -78.604309528021 edel = -0.290245D-02 : SOLVER = SUBMAT + RMM3 KI= 30.052735653968 HA= 256.537052061538 XC= -23.853149183597 LO= -539.569951916197 NL= 17.373735677749 EW= 180.855268178518 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1906, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11599 312 1 17 ---- TOTAL ENERGY FOR 11599 -TH ITER= -78.604144646303 edel = 0.164882D-03 : SOLVER = SUBMAT + RMM3 KI= 30.046064645871 HA= 256.437677046716 XC= -23.850675544368 LO= -539.464732747913 NL= 17.372253774873 EW= 180.855268178518 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 152, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11600 312 1 18 ---- TOTAL ENERGY FOR 11600 -TH ITER= -78.604385570520 edel = -0.240924D-03 : SOLVER = SUBMAT + RMM3 KI= 30.048863377689 HA= 256.503499153261 XC= -23.852191070046 LO= -539.534189170437 NL= 17.374363960495 EW= 180.855268178518 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11601 312 1 19 ---- TOTAL ENERGY FOR 11601 -TH ITER= -78.605025627863 edel = -0.640057D-03 : SOLVER = SUBMAT + RMM3 KI= 30.059462379194 HA= 257.075398424482 XC= -23.856332305238 LO= -540.115741400797 NL= 17.376919095978 EW= 180.855268178518 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11602 312 1 20 ---- TOTAL ENERGY FOR 11602 -TH ITER= -78.604963826699 edel = 0.618012D-04 : SOLVER = SUBMAT + RMM3 KI= 30.059609703581 HA= 257.265615758344 XC= -23.856253728467 LO= -540.304780705468 NL= 17.375576966794 EW= 180.855268178518 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11603 312 1 21 ---- TOTAL ENERGY FOR 11603 -TH ITER= -78.605003982031 edel = -0.401553D-04 : SOLVER = SUBMAT + RMM3 KI= 30.058803696172 HA= 257.230371817132 XC= -23.855890597986 LO= -540.268990319314 NL= 17.375433243448 EW= 180.855268178518 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11604 312 1 22 ---- TOTAL ENERGY FOR 11604 -TH ITER= -78.605057854520 edel = -0.538725D-04 : SOLVER = SUBMAT + RMM3 KI= 30.056683250768 HA= 257.139413598723 XC= -23.855044864408 LO= -540.175840204209 NL= 17.374462186088 EW= 180.855268178518 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11605 312 1 23 ---- TOTAL ENERGY FOR 11605 -TH ITER= -78.605081483482 edel = -0.236290D-04 : SOLVER = SUBMAT + RMM3 KI= 30.055732570234 HA= 257.043198227540 XC= -23.854672505577 LO= -540.079063585023 NL= 17.374455630826 EW= 180.855268178518 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11606 312 1 24 ---- TOTAL ENERGY FOR 11606 -TH ITER= -78.605082469657 edel = -0.986174D-06 : SOLVER = SUBMAT + RMM3 KI= 30.054863797191 HA= 257.019966913262 XC= -23.854313745252 LO= -540.054842202511 NL= 17.373974589135 EW= 180.855268178518 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11607 312 1 25 ---- TOTAL ENERGY FOR 11607 -TH ITER= -78.605083012252 edel = -0.542595D-06 : SOLVER = SUBMAT + RMM3 KI= 30.054993643578 HA= 257.031631506695 XC= -23.854369162654 LO= -540.066588620298 NL= 17.373981441909 EW= 180.855268178518 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11608 312 1 26 ---- TOTAL ENERGY FOR 11608 -TH ITER= -78.605083234512 edel = -0.222260D-06 : SOLVER = SUBMAT + RMM3 KI= 30.055031074221 HA= 257.027647991335 XC= -23.854384725743 LO= -540.062684937928 NL= 17.374039185085 EW= 180.855268178518 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11609 312 1 27 ---- TOTAL ENERGY FOR 11609 -TH ITER= -78.605083353775 edel = -0.119263D-06 : SOLVER = SUBMAT + RMM3 KI= 30.055158091517 HA= 257.032551246958 XC= -23.854437207596 LO= -540.067754668278 NL= 17.374131005107 EW= 180.855268178518 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11610 312 1 28 ---- TOTAL ENERGY FOR 11610 -TH ITER= -78.605083413250 edel = -0.594742D-07 : SOLVER = SUBMAT + RMM3 KI= 30.055109908979 HA= 257.032119280145 XC= -23.854415209959 LO= -540.067262625293 NL= 17.374097054360 EW= 180.855268178518 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11611 312 1 29 ---- TOTAL ENERGY FOR 11611 -TH ITER= -78.605083454858 edel = -0.416080D-07 : SOLVER = SUBMAT + RMM3 KI= 30.055044034440 HA= 257.029996707253 XC= -23.854389746004 LO= -540.065060870819 NL= 17.374058241755 EW= 180.855268178518 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11612 312 1 30 ---- TOTAL ENERGY FOR 11612 -TH ITER= -78.605083466155 edel = -0.112970D-07 : SOLVER = SUBMAT + RMM3 KI= 30.055032529666 HA= 257.029401129786 XC= -23.854386151175 LO= -540.064463143603 NL= 17.374063990654 EW= 180.855268178518 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11613 312 1 31 ---- TOTAL ENERGY FOR 11613 -TH ITER= -78.605083472568 edel = -0.641300D-08 : SOLVER = SUBMAT + RMM3 KI= 30.055046247009 HA= 257.030169102807 XC= -23.854392017977 LO= -540.065246679061 NL= 17.374071696136 EW= 180.855268178518 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11614 312 1 32 ---- TOTAL ENERGY FOR 11614 -TH ITER= -78.605083474834 edel = -0.226663D-08 : SOLVER = SUBMAT + RMM3 KI= 30.055045694074 HA= 257.030713064761 XC= -23.854391615441 LO= -540.065788032852 NL= 17.374069236106 EW= 180.855268178518 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11615 312 1 33 ---- TOTAL ENERGY FOR 11615 -TH ITER= -78.605083476039 edel = -0.120453D-08 : SOLVER = SUBMAT + RMM3 KI= 30.055042352982 HA= 257.030558744877 XC= -23.854390542204 LO= -540.065631919772 NL= 17.374069709559 EW= 180.855268178518 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1205D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 11615 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.282665 5.400845 12.041968 0.000125 0.000000 0.000951 0.000959 !forc 2 11 9.871979 1.800282 32.508977 -0.000125 0.000000 -0.000951 0.000959 !forc 3 2 8.401078 5.400845 10.627691 -0.000089 0.000000 0.000952 0.000956 !forc 4 12 5.753565 1.800282 33.923254 0.000089 0.000000 -0.000952 0.000956 !forc 5 4 10.460626 1.800282 9.127744 -0.000046 0.000000 0.000839 0.000840 !forc 6 14 3.694017 5.400845 35.423200 0.000046 0.000000 -0.000839 0.000840 !forc 7 13 10.350670 5.400845 35.246947 0.000023 0.000000 -0.000733 0.000733 !forc 8 3 3.803973 1.800282 9.303998 -0.000023 0.000000 0.000733 0.000733 !forc 9 5 0.061922 1.800282 6.851095 -0.000016 0.000000 0.000602 0.000602 !forc 10 15 -0.133630 5.400845 37.720852 0.000016 0.000000 -0.000602 0.000602 STRESS TENSOR KI 0.0043616675 -0.0000000000 0.0000097122 -0.0000000000 0.0043725315 0.0000000000 0.0000097122 0.0000000000 0.0044299486 STRESS TENSOR G1 -0.0004322888 0.0000000000 -0.0000046407 0.0000000000 -0.0004305729 0.0000000000 -0.0000046407 0.0000000000 -0.0004425601 STRESS TENSOR G2 0.0003063770 -0.0000000000 0.0000030759 -0.0000000000 0.0003062939 -0.0000000000 0.0000030759 -0.0000000000 0.0003125578 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014745747 0.0000000000 0.0000000000 0.0000000000 -0.0014745747 0.0000000000 0.0000000000 0.0000000000 -0.0014745747 STRESS TENSOR XC -0.0016004865 0.0000000000 -0.0000015648 0.0000000000 -0.0015988537 0.0000000000 -0.0000015648 0.0000000000 -0.0016045770 STRESS TENSOR LO -0.1137347387 0.0000000000 0.0010507067 0.0000000000 -0.1157025139 0.0000000000 0.0010507067 0.0000000000 0.1092008700 STRESS TENSOR HA 0.0547406544 -0.0000000000 -0.0003384855 -0.0000000000 0.0555624855 -0.0000000000 -0.0003384855 -0.0000000000 -0.0540132130 STRESS TENSOR NL 0.0053366160 -0.0000000000 -0.0000541169 -0.0000000000 0.0053401259 0.0000000000 -0.0000541169 0.0000000000 0.0053059950 STRESS TENSOR EW 0.0509001112 -0.0000000000 -0.0006660052 -0.0000000000 0.0520270469 -0.0000000000 -0.0006660052 -0.0000000000 -0.0633197368 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000038239 -0.0000000000 0.0000002464 -0.0000000000 0.0000008222 -0.0000000000 0.0000002464 -0.0000000000 -0.0000007133 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000038239 -0.0000000000 0.0000002464 -0.0000000000 0.0000008222 -0.0000000000 0.0000002464 -0.0000000000 -0.0000007133 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.28266486 5.40084533 12.04196757 0.3024000 0.7500000 0.2703117 !ion 2 8.40107833 5.40084533 10.62769065 0.5917326 0.7500000 0.2387178 !ion 3 3.80397344 1.80028178 9.30399834 0.2684420 0.2500000 0.2088676 !ion 4 10.46062632 1.80028178 9.12774438 0.7363333 0.2500000 0.2051337 !ion 5 0.06192191 1.80028178 6.85109463 0.0051274 0.2500000 0.1537111 !ion 6 6.98071819 1.80028178 6.17848535 0.4913891 0.2500000 0.1388498 !ion 7 -0.00043106 5.40084533 4.20603398 0.0004454 0.7500000 0.0943653 !ion 8 7.12517561 5.40084533 3.60520597 0.5012524 0.7500000 0.0811213 !ion 9 3.36600838 5.40084533 1.29181874 0.2367504 0.7500000 0.0290943 !ion 10 10.87039692 5.40084533 1.27964481 0.7642494 0.7500000 0.0290697 !ion 11 9.87197887 1.80028178 32.50897731 0.6976000 0.2500000 0.7296883 !ion 12 5.75356540 1.80028178 33.92325422 0.4082674 0.2500000 0.7612822 !ion 13 10.35067029 5.40084533 35.24694654 0.7315580 0.7500000 0.7911324 !ion 14 3.69401740 5.40084533 35.42320050 0.2636667 0.7500000 0.7948663 !ion 15 -0.13363022 5.40084533 37.72085174 -0.0051274 0.7500000 0.8462889 !ion 16 7.17392553 5.40084533 38.37245953 0.5086109 0.7500000 0.8611502 !ion 17 -0.07127725 1.80028178 40.36591239 -0.0004454 0.2500000 0.9056347 !ion 18 7.02946811 1.80028178 40.94573890 0.4987476 0.2500000 0.9188787 !ion 19 10.78863535 1.80028178 43.25912614 0.7632496 0.2500000 0.9709057 !ion 20 3.28424681 1.80028178 43.27130007 0.2357506 0.2500000 0.9709303 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.06094147 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.013483 0.024057 0.031116 0.078483 0.089883 0.106226 ik = 2 0.037294 0.049990 0.056657 0.106124 0.107448 0.137613 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.03400 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02400 36 3 4 11 betar_dot_Psi 0.02300 10 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01400 2 6 7 10 modified_gram_schmidt 0.01200 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00500 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 23 m_CD_hardpart 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.302400 0.750000 0.270312 4.2827 5.4008 12.0420 1 1 1 !** 2 0.591733 0.750000 0.238718 8.4011 5.4008 10.6277 1 1 1 !** 3 0.268442 0.250000 0.208868 3.8040 1.8003 9.3040 1 1 1 !** 4 0.736333 0.250000 0.205134 10.4606 1.8003 9.1277 1 1 1 !** 5 0.005127 0.250000 0.153711 0.0619 1.8003 6.8511 1 1 1 !** 6 0.491389 0.250000 0.138850 6.9807 1.8003 6.1785 1 1 1 !** 7 0.000445 0.750000 0.094365 -0.0004 5.4008 4.2060 1 1 1 !** 8 0.501252 0.750000 0.081121 7.1252 5.4008 3.6052 1 1 1 !** 9 0.236750 0.750000 0.029094 3.3660 5.4008 1.2918 1 1 1 !** 10 0.764249 0.750000 0.029070 10.8704 5.4008 1.2796 1 1 1 !** 11 0.697600 0.250000 0.729688 9.8720 1.8003 32.5090 1 1 1 !** 12 0.408267 0.250000 0.761282 5.7536 1.8003 33.9233 1 1 1 !** 13 0.731558 0.750000 0.791132 10.3507 5.4008 35.2469 1 1 1 !** 14 0.263667 0.750000 0.794866 3.6940 5.4008 35.4232 1 1 1 !** 15 -0.005127 0.750000 0.846289 -0.1336 5.4008 37.7209 1 1 1 !** 16 0.508611 0.750000 0.861150 7.1739 5.4008 38.3725 1 1 1 !** 17 -0.000445 0.250000 0.905635 -0.0713 1.8003 40.3659 1 1 1 !** 18 0.498748 0.250000 0.918879 7.0295 1.8003 40.9457 1 1 1 !** 19 0.763250 0.250000 0.970906 10.7886 1.8003 43.2591 1 1 1 !** 20 0.235751 0.250000 0.970930 3.2842 1.8003 43.2713 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2263520375 -0.0000000000 -0.0210014907 b_vector -0.0000000000 7.2011271072 -0.0000000000 c_vector -0.0717083102 0.0000000000 44.5719463659 -- stress tensor obtained from iteration_unit_cell 312 -- 0.0000038239 -0.0000000000 0.0000002464 -0.0000000000 0.0000008222 -0.0000000000 0.0000002464 -0.0000000000 -0.0000007133 -- current cps and pos -- 4.2826648622 5.4008453304 12.0419675669 0.3023999720 0.7500000000 0.2703116960 8.4010783261 5.4008453304 10.6276906534 0.5917326069 0.7500000000 0.2387178211 3.8039734377 1.8002817768 9.3039983370 0.2684420413 0.2500000000 0.2088676125 10.4606263236 1.8002817768 9.1277443757 0.7363332559 0.2500000000 0.2051337044 0.0619219145 1.8002817768 6.8510946251 0.0051274056 0.2500000000 0.1537110866 6.9807181940 1.8002817768 6.1784853467 0.4913891389 0.2500000000 0.1388497868 -0.0004310588 5.4008453304 4.2060339770 0.0004453506 0.7500000000 0.0943652605 7.1251756123 5.4008453304 3.6052059737 0.5012523705 0.7500000000 0.0811212728 3.3660083799 5.4008453304 1.2918187383 0.2367504105 0.7500000000 0.0290943285 10.8703969206 5.4008453304 1.2796448060 0.7642494319 0.7500000000 0.0290697465 9.8719788651 1.8002817768 32.5089773084 0.6976000280 0.2500000000 0.7296883040 5.7535654012 1.8002817768 33.9232542218 0.4082673931 0.2500000000 0.7612821789 10.3506702896 5.4008453304 35.2469465382 0.7315579587 0.7500000000 0.7911323875 3.6940174036 5.4008453304 35.4232004996 0.2636667441 0.7500000000 0.7948662956 -0.1336302248 5.4008453304 37.7208517408 -0.0051274056 0.7500000000 0.8462889134 7.1739255333 5.4008453304 38.3724595285 0.5086108611 0.7500000000 0.8611502132 -0.0712772515 1.8002817768 40.3659123890 -0.0004453506 0.2500000000 0.9056347395 7.0294681150 1.8002817768 40.9457389015 0.4987476295 0.2500000000 0.9188787272 10.7886353474 1.8002817768 43.2591261369 0.7632495895 0.2500000000 0.9709056715 3.2842468067 1.8002817768 43.2713000692 0.2357505681 0.2500000000 0.9709302535 -- max. stress : 0.0000038239 -- -- force acting on the unit cell -- a_vector 0.0000543957 -0.0000000000 0.0000035209 b_vector -0.0000000000 0.0000059211 0.0000000000 c_vector 0.0000107101 0.0000000000 -0.0000318118 -- BFGS force acting on the unit cell -- a_vector 0.0051616520 -0.0000000000 -0.0000392493 b_vector 0.0000000000 0.0007929304 0.0000000000 c_vector -0.0001536400 -0.0000000000 -0.0033079106 max: 0.0051616520 -- new lattice -- a_vector 14.2315136895 -0.0000000000 -0.0210407400 b_vector -0.0000000000 7.2019200377 -0.0000000000 c_vector -0.0718619503 0.0000000000 44.5686384553 -- new cps and pos -- 4.2841842149 5.4014400282 12.0410615309 0.3023999720 0.7500000000 0.2703116960 8.4040959673 5.4014400282 10.6268777711 0.5917326069 0.7500000000 0.2387178211 3.8053269516 1.8004800094 9.3032968855 0.2684420413 0.2500000000 0.2088676125 10.4643955029 1.8004800094 9.1270369111 0.7363332559 0.2500000000 0.2051337044 0.0619247642 1.8004800094 6.8505859613 0.0051274056 0.2500000000 0.1537110866 6.9832332409 1.8004800094 6.1780067574 0.4913891389 0.2500000000 0.1388497868 -0.0004432583 5.4014400282 4.2057218076 0.0004453506 0.7500000000 0.0943652605 7.1277504391 5.4014400282 3.6049179580 0.5012523705 0.7500000000 0.0811212728 3.3672259331 5.4014400282 1.2917132046 0.2367504105 0.7500000000 0.0290943285 10.8743372439 5.4014400282 1.2795186496 0.7642494319 0.7500000000 0.0290697465 9.8754675243 1.8004800094 32.5065361844 0.6976000280 0.2500000000 0.7296883040 5.7555557720 1.8004800094 33.9207199442 0.4082673931 0.2500000000 0.7612821789 10.3543247876 5.4014400282 35.2443008298 0.7315579587 0.7500000000 0.7911323875 3.6952562363 5.4014400282 35.4205608042 0.2636667441 0.7500000000 0.7948662956 -0.1337867145 5.4014400282 37.7180524940 -0.0051274056 0.7500000000 0.8462889134 7.1764184984 5.4014400282 38.3695909579 0.5086108611 0.7500000000 0.8611502132 -0.0714186920 1.8004800094 40.3629166476 -0.0004453506 0.2500000000 0.9056347395 7.0319013002 1.8004800094 40.9426797573 0.4987476295 0.2500000000 0.9188787272 10.7924258062 1.8004800094 43.2558845107 0.7632495895 0.2500000000 0.9709056715 3.2853144954 1.8004800094 43.2680790657 0.2357505681 0.2500000000 0.9709302535 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4415 0.0000 0.0002 14.2315 -0.0000 -0.0719 0.0000 0.8724 0.0000 -0.0000 7.2019 0.0000 0.0007 -0.0000 0.1410 -0.0210 -0.0000 44.5686 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.23153 a2= 7.20192 a3= 44.56870 a.u. a = 90.00000 b = 90.17709 g = 90.00000 deg. axis angle 19.62655 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4415 0.0000 0.0002 14.2315 -0.0000 -0.0719 0.0000 0.8724 0.0000 -0.0000 7.2019 0.0000 0.0007 -0.0000 0.1410 -0.0210 -0.0000 44.5686 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.284184215 5.401440028 12.041061531 0.000000000 2 8.404095967 5.401440028 10.626877771 0.000000000 3 3.805326952 1.800480009 9.303296885 0.000000000 4 10.464395503 1.800480009 9.127036911 0.000000000 5 0.061924764 1.800480009 6.850585961 0.000000000 6 6.983233241 1.800480009 6.178006757 0.000000000 7 -0.000443258 5.401440028 4.205721808 0.000000000 8 7.127750439 5.401440028 3.604917958 0.000000000 9 3.367225933 5.401440028 1.291713205 0.000000000 10 10.874337244 5.401440028 1.279518650 0.000000000 11 9.875467524 1.800480009 32.506536184 0.000000000 12 5.755555772 1.800480009 33.920719944 0.000000000 13 10.354324788 5.401440028 35.244300830 0.000000000 14 3.695256236 5.401440028 35.420560804 0.000000000 15 -0.133786715 5.401440028 37.718052494 0.000000000 16 7.176418498 5.401440028 38.369590958 0.000000000 17 -0.071418692 1.800480009 40.362916648 0.000000000 18 7.031901300 1.800480009 40.942679757 0.000000000 19 10.792425806 1.800480009 43.255884511 0.000000000 20 3.285314495 1.800480009 43.268079066 0.000000000 === Symmetrized internal coordinates === 1 0.302399972 0.750000000 0.270311696 2 0.591732607 0.750000000 0.238717821 3 0.268442041 0.250000000 0.208867612 4 0.736333256 0.250000000 0.205133704 5 0.005127406 0.250000000 0.153711087 6 0.491389139 0.250000000 0.138849787 7 0.000445351 0.750000000 0.094365261 8 0.501252370 0.750000000 0.081121273 9 0.236750411 0.750000000 0.029094329 10 0.764249432 0.750000000 0.029069747 11 0.697600028 0.250000000 0.729688304 12 0.408267393 0.250000000 0.761282179 13 0.731557959 0.750000000 0.791132388 14 0.263666744 0.750000000 0.794866296 15 -0.005127406 0.750000000 0.846288913 16 0.508610861 0.750000000 0.861150213 17 -0.000445351 0.250000000 0.905634739 18 0.498747630 0.250000000 0.918878727 19 0.763249589 0.250000000 0.970905671 20 0.235750568 0.250000000 0.970930253 === Lattice parameters === a ,b ,c = 14.23152924 7.20192004 44.56869639 Bohr alpha,beta,gamma = 90.00000000 90.17709249 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 3.6010 0.0000 1.0000 0.0000 0.5000 -0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 3.6010 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 57 KNXP,KNYP,KNZP = 19 10 57 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 57 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 4953 39475 39475 !pwBS kgp_reduced = 39475 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 39475 !kgp = 39475 !kgp_reduced = 39475 !|| ista_kngp, iend_kngp = 1, 1974, mp_kngp = 1974, kngp = 39475 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 768 n_rGpv = 19 10 57 mmdim = 38 20 114 !pwBS: g_list size = 38 20 114 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 267551296 104061952 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 267586112 247208832 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1103 -0.3272 0.0703 -0.2500 -0.3750 0.5000 0.5000 2 -0.1103 -0.1091 0.0703 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 4963 4963 6157 !# JJT(=sum(iba)) = 9882 MEAN GRV = 3.99996077 !# pwbs kg_gamma = 0 ! iba( 1) = 4919, nbase( 4919, 1) = 6157 ! iba( 2) = 4963, nbase( 4963, 2) = 5611 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 1974, mp_kgpm = 1974, kgpm = 39475 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4919 <> !|| ik = 2 iba( 2) = 4963 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002090172149 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2090172149D-02 alf = 2.166667 aamin = 13.000000 ! kg = 39475 newldg = 13129 Ewald sum = 0.180723361057D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 17 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.83700 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 15 m_ES_Vnonlocal_W 0.03400 8 3 4 13 m_ES_WF_in_Rspace(1) 0.03000 42 4 5 11 betar_dot_Psi 0.02900 12 5 6 2 m_PP_vanderbilt_type 0.01900 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 10 modified_gram_schmidt 0.01400 4 8 9 16 evolve_WFs_in_subspace 0.01400 2 9 10 4 m_PP_local_part 0.01300 1 10 11 12 energy_eigen_values 0.01100 4 11 12 22 m_CD_softpart 0.00700 1 12 13 7 m_CD_initial_CD_by_Gauss_func_kt 0.00100 1 13 14 23 m_CD_hardpart 0.00100 1 14 15 25 m_CD_mix_pulay 0.00100 1 15 16 6 m_IS_structure_factor 0.00100 1 16 17 30 m_CD_wd_chgq 0.00100 1 17 <> ---- iteration(total, unitcell, ionic, elelctronic) = 11616 313 1 1 ---- TOTAL ENERGY FOR 11616 -TH ITER= -49.266132725391 edel = 0.293390D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.441676459701 HA= 198.736953341348 XC= -21.988589627244 LO= -475.638382217655 NL= 17.458882289310 EW= 180.723361056972 PC= 0.000000000000 EN= -0.000034027823 PHYSICALLY CORRECT ENERGY = -49.266115711479 ### Warning(4202): Number of <> = 1168, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines (11616) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05600 21.71 6 1 2 17 decide_correction_vector 0.05400 20.93 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.28 54 3 4 15 m_ES_Vnonlocal_W 0.04200 16.28 8 4 5 20 prepare_Hloc_phi 0.04000 15.50 6 5 6 11 betar_dot_Psi 0.03000 11.63 10 6 7 8 m_XC_cal_potential 0.02400 9.30 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.04 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00800 3.10 6 9 10 22 m_CD_softpart 0.00800 3.10 1 10 Total cputime of ( 11616 )-th iteration 0.25800 / 2517.008 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11617 313 1 2 ---- TOTAL ENERGY FOR 11617 -TH ITER= -75.987753183263 edel = -0.267216D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.820238962879 HA= 276.643454049342 XC= -24.292674577704 LO= -562.648752254912 NL= 20.766619580160 EW= 180.723361056972 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 92, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11618 313 1 3 ---- TOTAL ENERGY FOR 11618 -TH ITER= -77.821630525433 edel = -0.183388D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.682950055383 HA= 271.969372172374 XC= -24.389862229261 LO= -557.437852380838 NL= 19.630400799937 EW= 180.723361056972 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11619 313 1 4 ---- TOTAL ENERGY FOR 11619 -TH ITER= -78.227118600295 edel = -0.405488D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.213595668835 HA= 269.608700564734 XC= -24.277456291595 LO= -554.382996517059 NL= 18.887676917818 EW= 180.723361056972 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11620 313 1 5 ---- TOTAL ENERGY FOR 11620 -TH ITER= -78.440295038485 edel = -0.213176D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.343389126622 HA= 266.680451840684 XC= -23.965421379778 LO= -549.863758935565 NL= 17.641683252579 EW= 180.723361056972 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11621 313 1 6 ---- TOTAL ENERGY FOR 11621 -TH ITER= -78.465503648305 edel = -0.252086D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.341522872446 HA= 266.123735720553 XC= -23.962552580166 LO= -549.295525701475 NL= 17.603954983365 EW= 180.723361056972 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines (11621) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06200 22.79 6 1 2 17 decide_correction_vector 0.05700 20.96 6 2 3 20 prepare_Hloc_phi 0.04600 16.91 6 3 4 13 m_ES_WF_in_Rspace(1) 0.04400 16.18 54 4 5 15 m_ES_Vnonlocal_W 0.04200 15.44 8 5 6 11 betar_dot_Psi 0.02900 10.66 10 6 7 8 m_XC_cal_potential 0.02400 8.82 2 7 8 16 evolve_WFs_in_subspace 0.01300 4.78 2 8 9 22 m_CD_softpart 0.00800 2.94 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.57 6 10 Total cputime of ( 11621 )-th iteration 0.27200 / 2518.317 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11622 313 1 7 ---- TOTAL ENERGY FOR 11622 -TH ITER= -78.523596812983 edel = -0.580932D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.312580270281 HA= 264.007125537594 XC= -23.953547804948 LO= -547.107943042569 NL= 17.494827169686 EW= 180.723361056972 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines (11622) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05900 22.78 6 1 2 17 decide_correction_vector 0.05500 21.24 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04100 15.83 54 3 4 15 m_ES_Vnonlocal_W 0.04100 15.83 8 4 5 20 prepare_Hloc_phi 0.03800 14.67 6 5 6 11 betar_dot_Psi 0.03000 11.58 10 6 7 8 m_XC_cal_potential 0.02400 9.27 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.02 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.70 6 9 10 22 m_CD_softpart 0.00700 2.70 1 10 Total cputime of ( 11622 )-th iteration 0.25900 / 2518.575 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11623 313 1 8 ---- TOTAL ENERGY FOR 11623 -TH ITER= -78.541794125965 edel = -0.181973D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.251277673521 HA= 263.183904845106 XC= -23.930897991832 LO= -546.208493504830 NL= 17.439053795098 EW= 180.723361056972 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 427, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines (11623) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06100 22.02 6 1 2 17 decide_correction_vector 0.05900 21.30 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04600 16.61 54 3 4 15 m_ES_Vnonlocal_W 0.04400 15.88 8 4 5 20 prepare_Hloc_phi 0.04200 15.16 6 5 6 11 betar_dot_Psi 0.03200 11.55 10 6 7 8 m_XC_cal_potential 0.02800 10.11 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.05 2 8 9 22 m_CD_softpart 0.00800 2.89 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.53 6 10 Total cputime of ( 11623 )-th iteration 0.27700 / 2518.852 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11624 313 1 9 ---- TOTAL ENERGY FOR 11624 -TH ITER= -78.582113138176 edel = -0.403190D-01 : SOLVER = SUBMAT + RMM3 KI= 30.168861399327 HA= 260.550645624295 XC= -23.898340098077 LO= -543.536575423009 NL= 17.409934302315 EW= 180.723361056972 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1261, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines (11624) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.00 8 1 2 11 betar_dot_Psi 0.03100 19.37 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 17.50 36 3 4 8 m_XC_cal_potential 0.02400 15.00 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.75 2 5 6 22 m_CD_softpart 0.00700 4.38 1 6 7 12 energy_eigen_values 0.00400 2.50 2 7 8 10 modified_gram_schmidt 0.00300 1.88 2 8 9 25 m_CD_mix_pulay 0.00100 0.62 1 9 Total cputime of ( 11624 )-th iteration 0.16000 / 2519.012 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11625 313 1 10 ---- TOTAL ENERGY FOR 11625 -TH ITER= -78.592816424410 edel = -0.107033D-01 : SOLVER = SUBMAT + RMM3 KI= 30.130128953631 HA= 259.346089813369 XC= -23.884211998357 LO= -542.305102966516 NL= 17.396918716491 EW= 180.723361056972 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 611, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11626 313 1 11 ---- TOTAL ENERGY FOR 11626 -TH ITER= -78.594587675080 edel = -0.177125D-02 : SOLVER = SUBMAT + RMM3 KI= 30.136337229948 HA= 259.420061450620 XC= -23.886748043492 LO= -542.394654253287 NL= 17.407054884159 EW= 180.723361056972 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3073, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11627 313 1 12 ---- TOTAL ENERGY FOR 11627 -TH ITER= -78.598140464047 edel = -0.355279D-02 : SOLVER = SUBMAT + RMM3 KI= 30.130007744938 HA= 258.640594446199 XC= -23.883798718909 LO= -541.620600299129 NL= 17.412295305882 EW= 180.723361056972 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3634, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11628 313 1 13 ---- TOTAL ENERGY FOR 11628 -TH ITER= -78.604238945290 edel = -0.609848D-02 : SOLVER = SUBMAT + RMM3 KI= 30.081919109031 HA= 257.292162164765 XC= -23.863467809437 LO= -540.228228976217 NL= 17.390015509595 EW= 180.723361056972 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3930, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11629 313 1 14 ---- TOTAL ENERGY FOR 11629 -TH ITER= -78.604042981813 edel = 0.195963D-03 : SOLVER = SUBMAT + RMM3 KI= 30.048242030829 HA= 256.453525483632 XC= -23.850186302555 LO= -539.348144754442 NL= 17.369159503751 EW= 180.723361056972 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1988, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11630 313 1 15 ---- TOTAL ENERGY FOR 11630 -TH ITER= -78.605019134680 edel = -0.976153D-03 : SOLVER = SUBMAT + RMM3 KI= 30.053741884640 HA= 256.852129479944 XC= -23.853476907095 LO= -539.751502484316 NL= 17.370727835175 EW= 180.723361056972 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 873, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11631 313 1 16 ---- TOTAL ENERGY FOR 11631 -TH ITER= -78.604995069085 edel = 0.240656D-04 : SOLVER = SUBMAT + RMM3 KI= 30.058141944132 HA= 257.069762877377 XC= -23.855419037371 LO= -539.974842542116 NL= 17.374000631922 EW= 180.723361056972 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11632 313 1 17 ---- TOTAL ENERGY FOR 11632 -TH ITER= -78.605110144559 edel = -0.115075D-03 : SOLVER = SUBMAT + RMM3 KI= 30.056315433184 HA= 257.042260344444 XC= -23.854821561359 LO= -539.946455113523 NL= 17.374229695723 EW= 180.723361056972 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11633 313 1 18 ---- TOTAL ENERGY FOR 11633 -TH ITER= -78.605160523204 edel = -0.503786D-04 : SOLVER = SUBMAT + RMM3 KI= 30.051229613302 HA= 256.936470073930 XC= -23.852826448495 LO= -539.835918175473 NL= 17.372523356559 EW= 180.723361056972 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11634 313 1 19 ---- TOTAL ENERGY FOR 11634 -TH ITER= -78.605168543857 edel = -0.802065D-05 : SOLVER = SUBMAT + RMM3 KI= 30.050834797681 HA= 256.938380848899 XC= -23.852636384873 LO= -539.837481613931 NL= 17.372372751395 EW= 180.723361056972 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11635 313 1 20 ---- TOTAL ENERGY FOR 11635 -TH ITER= -78.605174416633 edel = -0.587278D-05 : SOLVER = SUBMAT + RMM3 KI= 30.050455382085 HA= 256.914533705822 XC= -23.852410216375 LO= -539.813451236070 NL= 17.372336890931 EW= 180.723361056972 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11636 313 1 21 ---- TOTAL ENERGY FOR 11636 -TH ITER= -78.605176205755 edel = -0.178912D-05 : SOLVER = SUBMAT + RMM3 KI= 30.050095040763 HA= 256.893615563800 XC= -23.852267785043 LO= -539.792116842751 NL= 17.372136760504 EW= 180.723361056972 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11637 313 1 22 ---- TOTAL ENERGY FOR 11637 -TH ITER= -78.605176461448 edel = -0.255694D-06 : SOLVER = SUBMAT + RMM3 KI= 30.050217503725 HA= 256.889511546574 XC= -23.852311177227 LO= -539.788197771512 NL= 17.372242380019 EW= 180.723361056972 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11638 313 1 23 ---- TOTAL ENERGY FOR 11638 -TH ITER= -78.605176626604 edel = -0.165155D-06 : SOLVER = SUBMAT + RMM3 KI= 30.050167369617 HA= 256.885534131078 XC= -23.852285895673 LO= -539.784203945482 NL= 17.372250656883 EW= 180.723361056972 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11639 313 1 24 ---- TOTAL ENERGY FOR 11639 -TH ITER= -78.605176855997 edel = -0.229393D-06 : SOLVER = SUBMAT + RMM3 KI= 30.050311118700 HA= 256.889861185592 XC= -23.852344722932 LO= -539.788717508889 NL= 17.372352014560 EW= 180.723361056972 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11640 313 1 25 ---- TOTAL ENERGY FOR 11640 -TH ITER= -78.605176947139 edel = -0.911427D-07 : SOLVER = SUBMAT + RMM3 KI= 30.050209513920 HA= 256.890207555439 XC= -23.852306029017 LO= -539.788913401521 NL= 17.372264357066 EW= 180.723361056972 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11641 313 1 26 ---- TOTAL ENERGY FOR 11641 -TH ITER= -78.605177045582 edel = -0.984424D-07 : SOLVER = SUBMAT + RMM3 KI= 30.050219208252 HA= 256.894530737509 XC= -23.852311806575 LO= -539.793238954950 NL= 17.372262713210 EW= 180.723361056972 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11642 313 1 27 ---- TOTAL ENERGY FOR 11642 -TH ITER= -78.605177063163 edel = -0.175815D-07 : SOLVER = SUBMAT + RMM3 KI= 30.050220002341 HA= 256.893756742739 XC= -23.852311539037 LO= -539.792480437235 NL= 17.372277111056 EW= 180.723361056972 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11643 313 1 28 ---- TOTAL ENERGY FOR 11643 -TH ITER= -78.605177076456 edel = -0.132925D-07 : SOLVER = SUBMAT + RMM3 KI= 30.050198662327 HA= 256.893265386011 XC= -23.852302926072 LO= -539.791961440673 NL= 17.372262184979 EW= 180.723361056972 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11644 313 1 29 ---- TOTAL ENERGY FOR 11644 -TH ITER= -78.605177082687 edel = -0.623126D-08 : SOLVER = SUBMAT + RMM3 KI= 30.050196038037 HA= 256.893525352957 XC= -23.852302365217 LO= -539.792215589912 NL= 17.372258424476 EW= 180.723361056972 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11645 313 1 30 ---- TOTAL ENERGY FOR 11645 -TH ITER= -78.605177085683 edel = -0.299571D-08 : SOLVER = SUBMAT + RMM3 KI= 30.050189491565 HA= 256.893312945993 XC= -23.852299723959 LO= -539.791997421447 NL= 17.372256565192 EW= 180.723361056972 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11646 313 1 31 ---- TOTAL ENERGY FOR 11646 -TH ITER= -78.605177087535 edel = -0.185274D-08 : SOLVER = SUBMAT + RMM3 KI= 30.050187139752 HA= 256.892944541129 XC= -23.852298457755 LO= -539.791629948124 NL= 17.372258580491 EW= 180.723361056972 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1853D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 11646 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 2 8.404096 5.401440 10.626878 -0.000154 0.000000 0.000951 0.000964 !forc 2 12 5.755556 1.800480 33.920720 0.000154 0.000000 -0.000951 0.000964 !forc 3 11 9.875468 1.800480 32.506536 -0.000244 0.000000 -0.000904 0.000936 !forc 4 1 4.284184 5.401440 12.041062 0.000244 0.000000 0.000904 0.000936 !forc 5 4 10.464396 1.800480 9.127037 -0.000079 0.000000 0.000832 0.000836 !forc 6 14 3.695256 5.401440 35.420561 0.000079 0.000000 -0.000832 0.000836 !forc 7 13 10.354325 5.401440 35.244301 0.000031 0.000000 -0.000680 0.000680 !forc 8 3 3.805327 1.800480 9.303297 -0.000031 0.000000 0.000680 0.000680 !forc 9 5 0.061925 1.800480 6.850586 -0.000012 0.000000 0.000652 0.000653 !forc 10 15 -0.133787 5.401440 37.718052 0.000012 0.000000 -0.000652 0.000653 STRESS TENSOR KI 0.0043587080 0.0000000000 0.0000097915 0.0000000000 0.0043701379 0.0000000000 0.0000097915 0.0000000000 0.0044279293 STRESS TENSOR G1 -0.0004321593 -0.0000000000 -0.0000046391 -0.0000000000 -0.0004304316 -0.0000000000 -0.0000046391 -0.0000000000 -0.0004424479 STRESS TENSOR G2 0.0003062729 0.0000000000 0.0000030747 0.0000000000 0.0003061799 0.0000000000 0.0000030747 0.0000000000 0.0003124656 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014738194 0.0000000000 -0.0000000000 0.0000000000 -0.0014738194 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014738194 STRESS TENSOR XC -0.0015997058 -0.0000000000 -0.0000015645 -0.0000000000 -0.0015980711 -0.0000000000 -0.0000015645 -0.0000000000 -0.0016038018 STRESS TENSOR LO -0.1136264369 0.0000000000 0.0010500837 0.0000000000 -0.1155976182 0.0000000000 0.0010500837 0.0000000000 0.1090959394 STRESS TENSOR HA 0.0546878918 -0.0000000000 -0.0003384590 -0.0000000000 0.0555104226 -0.0000000000 -0.0003384590 -0.0000000000 -0.0539611158 STRESS TENSOR NL 0.0053338731 -0.0000000000 -0.0000539355 -0.0000000000 0.0053377155 0.0000000000 -0.0000539355 0.0000000000 0.0053032540 STRESS TENSOR EW 0.0508481284 -0.0000000000 -0.0006654844 -0.0000000000 0.0519778039 -0.0000000000 -0.0006654844 -0.0000000000 -0.0632631731 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000024586 0.0000000000 0.0000004319 0.0000000000 0.0000003906 -0.0000000000 0.0000004319 -0.0000000000 -0.0000009679 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000024586 0.0000000000 0.0000004319 0.0000000000 0.0000003906 -0.0000000000 0.0000004319 -0.0000000000 -0.0000009679 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.28418421 5.40144003 12.04106153 0.3024000 0.7500000 0.2703117 !ion 2 8.40409597 5.40144003 10.62687777 0.5917326 0.7500000 0.2387178 !ion 3 3.80532695 1.80048001 9.30329689 0.2684420 0.2500000 0.2088676 !ion 4 10.46439550 1.80048001 9.12703691 0.7363333 0.2500000 0.2051337 !ion 5 0.06192476 1.80048001 6.85058596 0.0051274 0.2500000 0.1537111 !ion 6 6.98323324 1.80048001 6.17800676 0.4913891 0.2500000 0.1388498 !ion 7 -0.00044326 5.40144003 4.20572181 0.0004454 0.7500000 0.0943653 !ion 8 7.12775044 5.40144003 3.60491796 0.5012524 0.7500000 0.0811213 !ion 9 3.36722593 5.40144003 1.29171320 0.2367504 0.7500000 0.0290943 !ion 10 10.87433724 5.40144003 1.27951865 0.7642494 0.7500000 0.0290697 !ion 11 9.87546752 1.80048001 32.50653618 0.6976000 0.2500000 0.7296883 !ion 12 5.75555577 1.80048001 33.92071994 0.4082674 0.2500000 0.7612822 !ion 13 10.35432479 5.40144003 35.24430083 0.7315580 0.7500000 0.7911324 !ion 14 3.69525624 5.40144003 35.42056080 0.2636667 0.7500000 0.7948663 !ion 15 -0.13378671 5.40144003 37.71805249 -0.0051274 0.7500000 0.8462889 !ion 16 7.17641850 5.40144003 38.36959096 0.5086109 0.7500000 0.8611502 !ion 17 -0.07141869 1.80048001 40.36291665 -0.0004454 0.2500000 0.9056347 !ion 18 7.03190130 1.80048001 40.94267976 0.4987476 0.2500000 0.9188787 !ion 19 10.79242581 1.80048001 43.25588451 0.7632496 0.2500000 0.9709057 !ion 20 3.28531450 1.80048001 43.26807907 0.2357506 0.2500000 0.9709303 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.06095699 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.013384 0.024011 0.031067 0.078395 0.089793 0.106157 ik = 2 0.037214 0.049941 0.056602 0.106031 0.107353 0.137371 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 13 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07800 3 1 2 15 m_ES_Vnonlocal_W 0.04000 8 2 3 11 betar_dot_Psi 0.03000 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02700 36 4 5 26 m_Force_term_drv_of_flmt 0.01500 1 5 6 16 evolve_WFs_in_subspace 0.01400 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00500 2 8 9 10 modified_gram_schmidt 0.00400 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 24 m_CD_convergence_check 0.00100 1 11 12 28 m_Force_term_Elocal_and_Epc 0.00100 1 12 13 30 m_CD_wd_chgq 0.00100 1 13 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.302400 0.750000 0.270312 4.2842 5.4014 12.0411 1 1 1 !** 2 0.591733 0.750000 0.238718 8.4041 5.4014 10.6269 1 1 1 !** 3 0.268442 0.250000 0.208868 3.8053 1.8005 9.3033 1 1 1 !** 4 0.736333 0.250000 0.205134 10.4644 1.8005 9.1270 1 1 1 !** 5 0.005127 0.250000 0.153711 0.0619 1.8005 6.8506 1 1 1 !** 6 0.491389 0.250000 0.138850 6.9832 1.8005 6.1780 1 1 1 !** 7 0.000445 0.750000 0.094365 -0.0004 5.4014 4.2057 1 1 1 !** 8 0.501252 0.750000 0.081121 7.1278 5.4014 3.6049 1 1 1 !** 9 0.236750 0.750000 0.029094 3.3672 5.4014 1.2917 1 1 1 !** 10 0.764249 0.750000 0.029070 10.8743 5.4014 1.2795 1 1 1 !** 11 0.697600 0.250000 0.729688 9.8755 1.8005 32.5065 1 1 1 !** 12 0.408267 0.250000 0.761282 5.7556 1.8005 33.9207 1 1 1 !** 13 0.731558 0.750000 0.791132 10.3543 5.4014 35.2443 1 1 1 !** 14 0.263667 0.750000 0.794866 3.6953 5.4014 35.4206 1 1 1 !** 15 -0.005127 0.750000 0.846289 -0.1338 5.4014 37.7181 1 1 1 !** 16 0.508611 0.750000 0.861150 7.1764 5.4014 38.3696 1 1 1 !** 17 -0.000445 0.250000 0.905635 -0.0714 1.8005 40.3629 1 1 1 !** 18 0.498748 0.250000 0.918879 7.0319 1.8005 40.9427 1 1 1 !** 19 0.763250 0.250000 0.970906 10.7924 1.8005 43.2559 1 1 1 !** 20 0.235751 0.250000 0.970930 3.2853 1.8005 43.2681 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2315136895 -0.0000000000 -0.0210407400 b_vector -0.0000000000 7.2019200377 -0.0000000000 c_vector -0.0718619503 0.0000000000 44.5686384553 -- stress tensor obtained from iteration_unit_cell 313 -- 0.0000024586 0.0000000000 0.0000004319 0.0000000000 0.0000003906 -0.0000000000 0.0000004319 -0.0000000000 -0.0000009679 -- current cps and pos -- 4.2841842149 5.4014400282 12.0410615309 0.3023999720 0.7500000000 0.2703116960 8.4040959673 5.4014400282 10.6268777711 0.5917326069 0.7500000000 0.2387178211 3.8053269516 1.8004800094 9.3032968855 0.2684420413 0.2500000000 0.2088676125 10.4643955029 1.8004800094 9.1270369111 0.7363332559 0.2500000000 0.2051337044 0.0619247642 1.8004800094 6.8505859613 0.0051274056 0.2500000000 0.1537110866 6.9832332409 1.8004800094 6.1780067574 0.4913891389 0.2500000000 0.1388497868 -0.0004432583 5.4014400282 4.2057218076 0.0004453506 0.7500000000 0.0943652605 7.1277504391 5.4014400282 3.6049179580 0.5012523705 0.7500000000 0.0811212728 3.3672259331 5.4014400282 1.2917132046 0.2367504105 0.7500000000 0.0290943285 10.8743372439 5.4014400282 1.2795186496 0.7642494319 0.7500000000 0.0290697465 9.8754675243 1.8004800094 32.5065361844 0.6976000280 0.2500000000 0.7296883040 5.7555557720 1.8004800094 33.9207199442 0.4082673931 0.2500000000 0.7612821789 10.3543247876 5.4014400282 35.2443008298 0.7315579587 0.7500000000 0.7911323875 3.6952562363 5.4014400282 35.4205608042 0.2636667441 0.7500000000 0.7948662956 -0.1337867145 5.4014400282 37.7180524940 -0.0051274056 0.7500000000 0.8462889134 7.1764184984 5.4014400282 38.3695909579 0.5086108611 0.7500000000 0.8611502132 -0.0714186920 1.8004800094 40.3629166476 -0.0004453506 0.2500000000 0.9056347395 7.0319013002 1.8004800094 40.9426797573 0.4987476295 0.2500000000 0.9188787272 10.7924258062 1.8004800094 43.2558845107 0.7632495895 0.2500000000 0.9709056715 3.2853144954 1.8004800094 43.2680790657 0.2357505681 0.2500000000 0.9709302535 -- max. stress : 0.0000024586 -- -- force acting on the unit cell -- a_vector 0.0000349805 -0.0000000000 0.0000061664 b_vector -0.0000000000 0.0000028131 0.0000000000 c_vector 0.0000190708 0.0000000000 -0.0000431695 -- BFGS force acting on the unit cell -- a_vector 0.0034710586 -0.0000000000 -0.0000518065 b_vector 0.0000000000 0.0006396304 0.0000000000 c_vector -0.0001858847 -0.0000000000 -0.0041703621 max: 0.0041703621 -- new lattice -- a_vector 14.2349847482 -0.0000000000 -0.0210925465 b_vector -0.0000000000 7.2025596681 -0.0000000000 c_vector -0.0720478350 0.0000000000 44.5644680932 -- new cps and pos -- 4.2851836162 5.4019197511 12.0399185670 0.3023999720 0.7500000000 0.2703116960 8.4061055318 5.4019197511 10.6258515757 0.5917326069 0.7500000000 0.2387178211 3.8062199044 1.8006399170 9.3024119249 0.2684420413 0.2500000000 0.2088676125 10.4669132276 1.8006399170 9.1261432825 0.7363332559 0.2500000000 0.2051337044 0.0619139892 1.8006399170 6.8499446648 0.0051274056 0.2500000000 0.1537110866 6.9849130713 1.8006399170 6.1774022463 0.4913891389 0.2500000000 0.1388497868 -0.0004592535 5.4019197511 4.2053282472 0.0004453506 0.7500000000 0.0943652605 7.1294752363 5.4019197511 3.6045536848 0.5012523705 0.7500000000 0.0811212728 3.3680422994 5.4019197511 1.2915796055 0.2367504105 0.7500000000 0.0290943285 10.8769845949 5.4019197511 1.2793578251 0.7642494319 0.7500000000 0.0290697465 9.8777532970 1.8006399170 32.5034569797 0.6976000280 0.2500000000 0.7296883040 5.7568313813 1.8006399170 33.9175239710 0.4082673931 0.2500000000 0.7612821789 10.3567170088 5.4019197511 35.2409636218 0.7315579587 0.7500000000 0.7911323875 3.6960236856 5.4019197511 35.4172322642 0.2636667441 0.7500000000 0.7948662956 -0.1339618242 5.4019197511 37.7145234284 -0.0051274056 0.7500000000 0.8462889134 7.1780238418 5.4019197511 38.3659733004 0.5086108611 0.7500000000 0.8611502132 -0.0715885815 1.8006399170 40.3591398459 -0.0004453506 0.2500000000 0.9056347395 7.0334616769 1.8006399170 40.9388218619 0.4987476295 0.2500000000 0.9188787272 10.7948946137 1.8006399170 43.2517959412 0.7632495895 0.2500000000 0.9709056715 3.2859523183 1.8006399170 43.2640177216 0.2357505681 0.2500000000 0.9709302535 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4414 0.0000 0.0002 14.2350 -0.0000 -0.0720 0.0000 0.8724 0.0000 -0.0000 7.2026 0.0000 0.0007 -0.0000 0.1410 -0.0211 -0.0000 44.5645 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.23500 a2= 7.20256 a3= 44.56453 a.u. a = 90.00000 b = 90.17753 g = 90.00000 deg. axis angle 19.63194 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4414 0.0000 0.0002 14.2350 -0.0000 -0.0720 0.0000 0.8724 0.0000 -0.0000 7.2026 0.0000 0.0007 -0.0000 0.1410 -0.0211 -0.0000 44.5645 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.285183616 5.401919751 12.039918567 0.000000000 2 8.406105532 5.401919751 10.625851576 0.000000000 3 3.806219904 1.800639917 9.302411925 0.000000000 4 10.466913228 1.800639917 9.126143282 0.000000000 5 0.061913989 1.800639917 6.849944665 0.000000000 6 6.984913071 1.800639917 6.177402246 0.000000000 7 -0.000459254 5.401919751 4.205328247 0.000000000 8 7.129475236 5.401919751 3.604553685 0.000000000 9 3.368042299 5.401919751 1.291579606 0.000000000 10 10.876984595 5.401919751 1.279357825 0.000000000 11 9.877753297 1.800639917 32.503456980 0.000000000 12 5.756831381 1.800639917 33.917523971 0.000000000 13 10.356717009 5.401919751 35.240963622 0.000000000 14 3.696023686 5.401919751 35.417232264 0.000000000 15 -0.133961824 5.401919751 37.714523428 0.000000000 16 7.178023842 5.401919751 38.365973300 0.000000000 17 -0.071588581 1.800639917 40.359139846 0.000000000 18 7.033461677 1.800639917 40.938821862 0.000000000 19 10.794894614 1.800639917 43.251795941 0.000000000 20 3.285952318 1.800639917 43.264017722 0.000000000 === Symmetrized internal coordinates === 1 0.302399972 0.750000000 0.270311696 2 0.591732607 0.750000000 0.238717821 3 0.268442041 0.250000000 0.208867612 4 0.736333256 0.250000000 0.205133704 5 0.005127406 0.250000000 0.153711087 6 0.491389139 0.250000000 0.138849787 7 0.000445351 0.750000000 0.094365261 8 0.501252370 0.750000000 0.081121273 9 0.236750411 0.750000000 0.029094329 10 0.764249432 0.750000000 0.029069747 11 0.697600028 0.250000000 0.729688304 12 0.408267393 0.250000000 0.761282179 13 0.731557959 0.750000000 0.791132388 14 0.263666744 0.750000000 0.794866296 15 -0.005127406 0.750000000 0.846288913 16 0.508610861 0.750000000 0.861150213 17 -0.000445351 0.250000000 0.905634739 18 0.498747630 0.250000000 0.918878727 19 0.763249589 0.250000000 0.970905671 20 0.235750568 0.250000000 0.970930253 === Lattice parameters === a ,b ,c = 14.23500037 7.20255967 44.56452633 Bohr alpha,beta,gamma = 90.00000000 90.17752798 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 3.6013 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 3.6013 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 -0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 57 KNXP,KNYP,KNZP = 19 10 57 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 57 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 4961 39491 39491 !pwBS kgp_reduced = 39491 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 39491 !kgp = 39491 !kgp_reduced = 39491 !|| ista_kngp, iend_kngp = 1, 1975, mp_kngp = 1975, kngp = 39491 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 768 n_rGpv = 19 10 57 mmdim = 38 20 114 !pwBS: g_list size = 38 20 114 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 247208960 267493632 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 257355136 266880768 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3271 0.0703 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1090 0.0703 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 4965 4965 6159 !# JJT(=sum(iba)) = 9886 MEAN GRV = 3.99996001 !# pwbs kg_gamma = 0 ! iba( 1) = 4921, nbase( 4921, 1) = 6159 ! iba( 2) = 4965, nbase( 4965, 2) = 5607 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 1975, mp_kgpm = 1975, kgpm = 39491 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4921 <> !|| ik = 2 iba( 2) = 4965 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002089672465 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2089672465D-02 alf = 2.166667 aamin = 13.000000 ! kg = 39491 newldg = 13135 Ewald sum = 0.180618587264D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 16 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.83500 1 1 2 8 m_XC_cal_potential 0.09100 4 2 3 15 m_ES_Vnonlocal_W 0.04000 8 3 4 11 betar_dot_Psi 0.03600 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03200 42 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01500 1 7 8 16 evolve_WFs_in_subspace 0.01400 2 8 9 4 m_PP_local_part 0.01300 1 9 10 12 energy_eigen_values 0.01100 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00600 4 12 13 25 m_CD_mix_pulay 0.00100 1 13 14 24 m_CD_convergence_check 0.00100 1 14 15 28 m_Force_term_Elocal_and_Epc 0.00100 1 15 16 30 m_CD_wd_chgq 0.00100 1 16 <> ---- iteration(total, unitcell, ionic, elelctronic) = 11647 314 1 1 ---- TOTAL ENERGY FOR 11647 -TH ITER= -48.662786318961 edel = 0.299424D+02 : SOLVER = SUBMAT + PKOSUGI KI= 52.002131103260 HA= 195.877156197094 XC= -21.986652652184 LO= -472.700454557380 NL= 17.526446325971 EW= 180.618587264277 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1072, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines (11647) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.48 6 1 2 17 decide_correction_vector 0.05500 21.32 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 17.05 54 3 4 15 m_ES_Vnonlocal_W 0.04100 15.89 8 4 5 20 prepare_Hloc_phi 0.03800 14.73 6 5 6 11 betar_dot_Psi 0.03000 11.63 10 6 7 8 m_XC_cal_potential 0.02400 9.30 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.04 2 8 9 22 m_CD_softpart 0.00800 3.10 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.71 6 10 Total cputime of ( 11647 )-th iteration 0.25800 / 2523.846 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11648 314 1 2 ---- TOTAL ENERGY FOR 11648 -TH ITER= -76.133711507994 edel = -0.274709D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.802491117125 HA= 273.128967243704 XC= -24.274065329675 LO= -559.091463614432 NL= 20.681771811007 EW= 180.618587264277 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 83, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11649 314 1 3 ---- TOTAL ENERGY FOR 11649 -TH ITER= -77.740454258079 edel = -0.160674D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.711537710142 HA= 273.313098001694 XC= -24.394840831588 LO= -558.678034713858 NL= 19.689198311253 EW= 180.618587264277 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11650 314 1 4 ---- TOTAL ENERGY FOR 11650 -TH ITER= -78.168787173904 edel = -0.428333D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.223849026584 HA= 271.015947416376 XC= -24.276136261895 LO= -555.667768900442 NL= 18.916734281196 EW= 180.618587264277 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11651 314 1 5 ---- TOTAL ENERGY FOR 11651 -TH ITER= -78.430774710332 edel = -0.261988D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.351069964237 HA= 266.731076613347 XC= -23.967342087138 LO= -549.826105854062 NL= 17.661939389007 EW= 180.618587264277 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11652 314 1 6 ---- TOTAL ENERGY FOR 11652 -TH ITER= -78.469208092907 edel = -0.384334D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.351596841178 HA= 265.880559216511 XC= -23.966277968990 LO= -548.972426723878 NL= 17.618753277994 EW= 180.618587264277 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11653 314 1 7 ---- TOTAL ENERGY FOR 11653 -TH ITER= -78.527289103070 edel = -0.580810D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.288691712992 HA= 263.731674186678 XC= -23.944781090651 LO= -546.696387896485 NL= 17.474926720118 EW= 180.618587264277 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11654 314 1 8 ---- TOTAL ENERGY FOR 11654 -TH ITER= -78.551250475616 edel = -0.239614D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.223172527453 HA= 262.570682423207 XC= -23.920858812805 LO= -545.461194004958 NL= 17.418360127211 EW= 180.618587264277 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 757, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11655 314 1 9 ---- TOTAL ENERGY FOR 11655 -TH ITER= -78.591812656739 edel = -0.405622D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.143717817286 HA= 259.481230602301 XC= -23.890077486023 LO= -542.360023958302 NL= 17.414753103722 EW= 180.618587264277 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1689, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11656 314 1 10 ---- TOTAL ENERGY FOR 11656 -TH ITER= -78.596810394779 edel = -0.499774D-02 : SOLVER = SUBMAT + PKOSUGI KI= 30.137551755164 HA= 258.839990373296 XC= -23.887711826021 LO= -541.722100287463 NL= 17.416872325968 EW= 180.618587264277 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3296, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11657 314 1 11 ---- TOTAL ENERGY FOR 11657 -TH ITER= -78.600004505295 edel = -0.319411D-02 : SOLVER = SUBMAT + RMM3 KI= 30.115457675556 HA= 258.441319611978 XC= -23.877735707018 LO= -541.302981142331 NL= 17.405347792244 EW= 180.618587264277 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3331, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines (11657) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03800 23.17 8 1 2 11 betar_dot_Psi 0.03200 19.51 10 2 3 8 m_XC_cal_potential 0.02900 17.68 2 3 4 13 m_ES_WF_in_Rspace(1) 0.02700 16.46 36 4 5 16 evolve_WFs_in_subspace 0.01300 7.93 2 5 6 22 m_CD_softpart 0.00700 4.27 1 6 7 10 modified_gram_schmidt 0.00400 2.44 2 7 8 12 energy_eigen_values 0.00400 2.44 2 8 9 25 m_CD_mix_pulay 0.00100 0.61 1 9 Total cputime of ( 11657 )-th iteration 0.16400 / 2526.342 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11658 314 1 12 ---- TOTAL ENERGY FOR 11658 -TH ITER= -78.601917804998 edel = -0.191330D-02 : SOLVER = SUBMAT + RMM3 KI= 30.105172234467 HA= 258.045141972434 XC= -23.873996475763 LO= -540.896390731323 NL= 17.399567930910 EW= 180.618587264277 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3401, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11659 314 1 13 ---- TOTAL ENERGY FOR 11659 -TH ITER= -78.604524432468 edel = -0.260663D-02 : SOLVER = SUBMAT + RMM3 KI= 30.077684280815 HA= 257.081240391161 XC= -23.862299969015 LO= -539.914504146483 NL= 17.394767746778 EW= 180.618587264277 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3824, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines (11659) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.00 8 1 2 11 betar_dot_Psi 0.03200 20.00 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 17.50 36 3 4 8 m_XC_cal_potential 0.02400 15.00 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.12 2 5 6 22 m_CD_softpart 0.00700 4.38 1 6 7 12 energy_eigen_values 0.00500 3.12 2 7 8 10 modified_gram_schmidt 0.00200 1.25 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 10 25 m_CD_mix_pulay 0.00100 0.62 1 10 Total cputime of ( 11659 )-th iteration 0.16000 / 2526.667 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11660 314 1 14 ---- TOTAL ENERGY FOR 11660 -TH ITER= -78.604995491869 edel = -0.471059D-03 : SOLVER = SUBMAT + RMM3 KI= 30.066027607721 HA= 256.853575829961 XC= -23.857638416880 LO= -539.668645298149 NL= 17.383097521200 EW= 180.618587264277 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2279, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11661 314 1 15 ---- TOTAL ENERGY FOR 11661 -TH ITER= -78.605023969448 edel = -0.284776D-04 : SOLVER = SUBMAT + RMM3 KI= 30.065017049499 HA= 257.051835207265 XC= -23.857433324436 LO= -539.864079367967 NL= 17.381049201915 EW= 180.618587264277 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1133, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11662 314 1 16 ---- TOTAL ENERGY FOR 11662 -TH ITER= -78.605183155798 edel = -0.159186D-03 : SOLVER = SUBMAT + RMM3 KI= 30.050270183708 HA= 256.813931407906 XC= -23.852034093000 LO= -539.606512004072 NL= 17.370574085383 EW= 180.618587264277 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11663 314 1 17 ---- TOTAL ENERGY FOR 11663 -TH ITER= -78.605206285409 edel = -0.231296D-04 : SOLVER = SUBMAT + RMM3 KI= 30.048399008894 HA= 256.848525438218 XC= -23.851599923099 LO= -539.639197315760 NL= 17.370079242061 EW= 180.618587264277 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11664 314 1 18 ---- TOTAL ENERGY FOR 11664 -TH ITER= -78.605215627044 edel = -0.934163D-05 : SOLVER = SUBMAT + RMM3 KI= 30.046648603388 HA= 256.810494455224 XC= -23.850923808828 LO= -539.599884928736 NL= 17.369862787631 EW= 180.618587264277 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11665 314 1 19 ---- TOTAL ENERGY FOR 11665 -TH ITER= -78.605219356058 edel = -0.372901D-05 : SOLVER = SUBMAT + RMM3 KI= 30.047538080907 HA= 256.786715961233 XC= -23.851155473055 LO= -539.578500424812 NL= 17.371595235392 EW= 180.618587264277 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11666 314 1 20 ---- TOTAL ENERGY FOR 11666 -TH ITER= -78.605220202982 edel = -0.846924D-06 : SOLVER = SUBMAT + RMM3 KI= 30.046976939686 HA= 256.766057117980 XC= -23.850937931600 LO= -539.557105237819 NL= 17.371201644494 EW= 180.618587264277 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11667 314 1 21 ---- TOTAL ENERGY FOR 11667 -TH ITER= -78.605221666070 edel = -0.146309D-05 : SOLVER = SUBMAT + RMM3 KI= 30.047331393425 HA= 256.782450231803 XC= -23.851084838472 LO= -539.573831184616 NL= 17.371325467512 EW= 180.618587264277 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11668 314 1 22 ---- TOTAL ENERGY FOR 11668 -TH ITER= -78.605221917656 edel = -0.251585D-06 : SOLVER = SUBMAT + RMM3 KI= 30.047360039012 HA= 256.783235687039 XC= -23.851086943649 LO= -539.574629609214 NL= 17.371311644880 EW= 180.618587264277 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11669 314 1 23 ---- TOTAL ENERGY FOR 11669 -TH ITER= -78.605222165521 edel = -0.247865D-06 : SOLVER = SUBMAT + RMM3 KI= 30.047317580622 HA= 256.784420923351 XC= -23.851072352778 LO= -539.575749720060 NL= 17.371274139067 EW= 180.618587264277 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11670 314 1 24 ---- TOTAL ENERGY FOR 11670 -TH ITER= -78.605222275005 edel = -0.109485D-06 : SOLVER = SUBMAT + RMM3 KI= 30.047240059110 HA= 256.783950216856 XC= -23.851042949839 LO= -539.575197834220 NL= 17.371240968810 EW= 180.618587264277 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11671 314 1 25 ---- TOTAL ENERGY FOR 11671 -TH ITER= -78.605222348084 edel = -0.730790D-07 : SOLVER = SUBMAT + RMM3 KI= 30.047226133987 HA= 256.785298263547 XC= -23.851036680060 LO= -539.576541813715 NL= 17.371244483879 EW= 180.618587264277 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11672 314 1 26 ---- TOTAL ENERGY FOR 11672 -TH ITER= -78.605222382211 edel = -0.341272D-07 : SOLVER = SUBMAT + RMM3 KI= 30.047191033561 HA= 256.785492462738 XC= -23.851022442864 LO= -539.576696915941 NL= 17.371226216018 EW= 180.618587264277 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11673 314 1 27 ---- TOTAL ENERGY FOR 11673 -TH ITER= -78.605222391779 edel = -0.956801D-08 : SOLVER = SUBMAT + RMM3 KI= 30.047182735707 HA= 256.785175845886 XC= -23.851019204711 LO= -539.576372325506 NL= 17.371223292568 EW= 180.618587264277 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11674 314 1 28 ---- TOTAL ENERGY FOR 11674 -TH ITER= -78.605222398659 edel = -0.687955D-08 : SOLVER = SUBMAT + RMM3 KI= 30.047178347331 HA= 256.784858223388 XC= -23.851017020437 LO= -539.576049775838 NL= 17.371220562620 EW= 180.618587264277 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11675 314 1 29 ---- TOTAL ENERGY FOR 11675 -TH ITER= -78.605222401820 edel = -0.316113D-08 : SOLVER = SUBMAT + RMM3 KI= 30.047184083288 HA= 256.784952007589 XC= -23.851019192884 LO= -539.576152528318 NL= 17.371225964228 EW= 180.618587264277 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11676 314 1 30 ---- TOTAL ENERGY FOR 11676 -TH ITER= -78.605222403438 edel = -0.161738D-08 : SOLVER = SUBMAT + RMM3 KI= 30.047183100310 HA= 256.785000225102 XC= -23.851018825518 LO= -539.576199690184 NL= 17.371225522575 EW= 180.618587264277 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1617D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 11676 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 2 8.406106 5.401920 10.625852 -0.000189 0.000000 0.000959 0.000978 !forc 2 12 5.756831 1.800640 33.917524 0.000189 0.000000 -0.000959 0.000978 !forc 3 11 9.877753 1.800640 32.503457 -0.000327 0.000000 -0.000885 0.000943 !forc 4 1 4.285184 5.401920 12.039919 0.000327 0.000000 0.000885 0.000943 !forc 5 4 10.466913 1.800640 9.126143 -0.000101 0.000000 0.000838 0.000844 !forc 6 14 3.696024 5.401920 35.417232 0.000101 0.000000 -0.000838 0.000844 !forc 7 5 0.061914 1.800640 6.849945 -0.000010 0.000000 0.000686 0.000686 !forc 8 15 -0.133962 5.401920 37.714523 0.000010 0.000000 -0.000686 0.000686 !forc 9 3 3.806220 1.800640 9.302412 -0.000043 0.000000 0.000652 0.000654 !forc 10 13 10.356717 5.401920 35.240964 0.000043 0.000000 -0.000652 0.000654 STRESS TENSOR KI 0.0043568703 -0.0000000000 0.0000098415 -0.0000000000 0.0043686446 -0.0000000000 0.0000098415 -0.0000000000 0.0044268001 STRESS TENSOR G1 -0.0004320824 0.0000000000 -0.0000046373 0.0000000000 -0.0004303458 -0.0000000000 -0.0000046373 -0.0000000000 -0.0004423871 STRESS TENSOR G2 0.0003062107 -0.0000000000 0.0000030733 -0.0000000000 0.0003061103 0.0000000000 0.0000030733 0.0000000000 0.0003124143 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014733647 0.0000000000 0.0000000000 0.0000000000 -0.0014733647 -0.0000000000 0.0000000000 -0.0000000000 -0.0014733647 STRESS TENSOR XC -0.0015992365 0.0000000000 -0.0000015640 0.0000000000 -0.0015976001 -0.0000000000 -0.0000015640 -0.0000000000 -0.0016033375 STRESS TENSOR LO -0.1135504256 0.0000000000 0.0010500276 0.0000000000 -0.1155237168 -0.0000000000 0.0010500276 -0.0000000000 0.1090219512 STRESS TENSOR HA 0.0546506957 -0.0000000000 -0.0003386163 -0.0000000000 0.0554736724 0.0000000000 -0.0003386163 0.0000000000 -0.0539241435 STRESS TENSOR NL 0.0053322528 -0.0000000000 -0.0000538526 -0.0000000000 0.0053362653 -0.0000000000 -0.0000538526 -0.0000000000 0.0053015348 STRESS TENSOR EW 0.0508114237 -0.0000000000 -0.0006652917 -0.0000000000 0.0519428109 0.0000000000 -0.0006652917 0.0000000000 -0.0632238642 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000015804 -0.0000000000 0.0000005446 -0.0000000000 0.0000000762 0.0000000000 0.0000005446 0.0000000000 -0.0000010591 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000015804 -0.0000000000 0.0000005446 -0.0000000000 0.0000000762 0.0000000000 0.0000005446 0.0000000000 -0.0000010591 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.28518362 5.40191975 12.03991857 0.3024000 0.7500000 0.2703117 !ion 2 8.40610553 5.40191975 10.62585158 0.5917326 0.7500000 0.2387178 !ion 3 3.80621990 1.80063992 9.30241192 0.2684420 0.2500000 0.2088676 !ion 4 10.46691323 1.80063992 9.12614328 0.7363333 0.2500000 0.2051337 !ion 5 0.06191399 1.80063992 6.84994466 0.0051274 0.2500000 0.1537111 !ion 6 6.98491307 1.80063992 6.17740225 0.4913891 0.2500000 0.1388498 !ion 7 -0.00045925 5.40191975 4.20532825 0.0004454 0.7500000 0.0943653 !ion 8 7.12947524 5.40191975 3.60455368 0.5012524 0.7500000 0.0811213 !ion 9 3.36804230 5.40191975 1.29157961 0.2367504 0.7500000 0.0290943 !ion 10 10.87698459 5.40191975 1.27935783 0.7642494 0.7500000 0.0290697 !ion 11 9.87775330 1.80063992 32.50345698 0.6976000 0.2500000 0.7296883 !ion 12 5.75683138 1.80063992 33.91752397 0.4082674 0.2500000 0.7612822 !ion 13 10.35671701 5.40191975 35.24096362 0.7315580 0.7500000 0.7911324 !ion 14 3.69602369 5.40191975 35.41723226 0.2636667 0.7500000 0.7948663 !ion 15 -0.13396182 5.40191975 37.71452343 -0.0051274 0.7500000 0.8462889 !ion 16 7.17802384 5.40191975 38.36597330 0.5086109 0.7500000 0.8611502 !ion 17 -0.07158858 1.80063992 40.35913985 -0.0004454 0.2500000 0.9056347 !ion 18 7.03346168 1.80063992 40.93882186 0.4987476 0.2500000 0.9188787 !ion 19 10.79489461 1.80063992 43.25179594 0.7632496 0.2500000 0.9709057 !ion 20 3.28595232 1.80063992 43.26401772 0.2357506 0.2500000 0.9709303 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.06347430 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.013323 0.023989 0.031046 0.078345 0.089743 0.106122 ik = 2 0.037168 0.049920 0.056575 0.105977 0.107295 0.137267 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 13 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.03700 8 2 3 11 betar_dot_Psi 0.03400 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02600 36 4 5 26 m_Force_term_drv_of_flmt 0.01500 1 5 6 16 evolve_WFs_in_subspace 0.01300 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00400 2 8 9 10 modified_gram_schmidt 0.00200 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 23 m_CD_hardpart 0.00100 1 11 12 28 m_Force_term_Elocal_and_Epc 0.00100 1 12 13 30 m_CD_wd_chgq 0.00100 1 13 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.302400 0.750000 0.270312 4.2852 5.4019 12.0399 1 1 1 !** 2 0.591733 0.750000 0.238718 8.4061 5.4019 10.6259 1 1 1 !** 3 0.268442 0.250000 0.208868 3.8062 1.8006 9.3024 1 1 1 !** 4 0.736333 0.250000 0.205134 10.4669 1.8006 9.1261 1 1 1 !** 5 0.005127 0.250000 0.153711 0.0619 1.8006 6.8499 1 1 1 !** 6 0.491389 0.250000 0.138850 6.9849 1.8006 6.1774 1 1 1 !** 7 0.000445 0.750000 0.094365 -0.0005 5.4019 4.2053 1 1 1 !** 8 0.501252 0.750000 0.081121 7.1295 5.4019 3.6046 1 1 1 !** 9 0.236750 0.750000 0.029094 3.3680 5.4019 1.2916 1 1 1 !** 10 0.764249 0.750000 0.029070 10.8770 5.4019 1.2794 1 1 1 !** 11 0.697600 0.250000 0.729688 9.8778 1.8006 32.5035 1 1 1 !** 12 0.408267 0.250000 0.761282 5.7568 1.8006 33.9175 1 1 1 !** 13 0.731558 0.750000 0.791132 10.3567 5.4019 35.2410 1 1 1 !** 14 0.263667 0.750000 0.794866 3.6960 5.4019 35.4172 1 1 1 !** 15 -0.005127 0.750000 0.846289 -0.1340 5.4019 37.7145 1 1 1 !** 16 0.508611 0.750000 0.861150 7.1780 5.4019 38.3660 1 1 1 !** 17 -0.000445 0.250000 0.905635 -0.0716 1.8006 40.3591 1 1 1 !** 18 0.498748 0.250000 0.918879 7.0335 1.8006 40.9388 1 1 1 !** 19 0.763250 0.250000 0.970906 10.7949 1.8006 43.2518 1 1 1 !** 20 0.235751 0.250000 0.970930 3.2860 1.8006 43.2640 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2349847482 -0.0000000000 -0.0210925465 b_vector -0.0000000000 7.2025596681 -0.0000000000 c_vector -0.0720478350 0.0000000000 44.5644680932 -- stress tensor obtained from iteration_unit_cell 314 -- 0.0000015804 -0.0000000000 0.0000005446 -0.0000000000 0.0000000762 0.0000000000 0.0000005446 0.0000000000 -0.0000010591 -- current cps and pos -- 4.2851836162 5.4019197511 12.0399185670 0.3023999720 0.7500000000 0.2703116960 8.4061055318 5.4019197511 10.6258515757 0.5917326069 0.7500000000 0.2387178211 3.8062199044 1.8006399170 9.3024119249 0.2684420413 0.2500000000 0.2088676125 10.4669132276 1.8006399170 9.1261432825 0.7363332559 0.2500000000 0.2051337044 0.0619139892 1.8006399170 6.8499446648 0.0051274056 0.2500000000 0.1537110866 6.9849130713 1.8006399170 6.1774022463 0.4913891389 0.2500000000 0.1388497868 -0.0004592535 5.4019197511 4.2053282472 0.0004453506 0.7500000000 0.0943652605 7.1294752363 5.4019197511 3.6045536848 0.5012523705 0.7500000000 0.0811212728 3.3680422994 5.4019197511 1.2915796055 0.2367504105 0.7500000000 0.0290943285 10.8769845949 5.4019197511 1.2793578251 0.7642494319 0.7500000000 0.0290697465 9.8777532970 1.8006399170 32.5034569797 0.6976000280 0.2500000000 0.7296883040 5.7568313813 1.8006399170 33.9175239710 0.4082673931 0.2500000000 0.7612821789 10.3567170088 5.4019197511 35.2409636218 0.7315579587 0.7500000000 0.7911323875 3.6960236856 5.4019197511 35.4172322642 0.2636667441 0.7500000000 0.7948662956 -0.1339618242 5.4019197511 37.7145234284 -0.0051274056 0.7500000000 0.8462889134 7.1780238418 5.4019197511 38.3659733004 0.5086108611 0.7500000000 0.8611502132 -0.0715885815 1.8006399170 40.3591398459 -0.0004453506 0.2500000000 0.9056347395 7.0334616769 1.8006399170 40.9388218619 0.4987476295 0.2500000000 0.9188787272 10.7948946137 1.8006399170 43.2517959412 0.7632495895 0.2500000000 0.9709056715 3.2859523183 1.8006399170 43.2640177216 0.2357505681 0.2500000000 0.9709302535 -- max. stress : 0.0000015804 -- -- force acting on the unit cell -- a_vector 0.0000224857 -0.0000000000 0.0000077740 b_vector -0.0000000000 0.0000005486 0.0000000000 c_vector 0.0000241538 0.0000000000 -0.0000472380 -- BFGS force acting on the unit cell -- a_vector 0.0023671640 -0.0000000000 -0.0000536243 b_vector 0.0000000000 0.0005228272 0.0000000000 c_vector -0.0001865443 -0.0000000000 -0.0044601121 max: 0.0044601121 -- new lattice -- a_vector 14.2373519122 -0.0000000000 -0.0211461708 b_vector -0.0000000000 7.2030824953 -0.0000000000 c_vector -0.0722343793 0.0000000000 44.5600079811 -- new cps and pos -- 4.2858490214 5.4023118715 12.0386967306 0.3023999720 0.7500000000 0.2703116960 8.4074617285 5.4023118715 10.6247551362 0.5917326069 0.7500000000 0.2387178211 3.8068163877 1.8007706238 9.3014659569 0.2684420413 0.2500000000 0.2088676125 10.4686179827 1.8007706238 9.1251888778 0.7363332559 0.2500000000 0.2051337044 0.0618974527 1.8007706238 6.8492588211 0.0051274056 0.2500000000 0.1537110866 6.9860503684 1.8007706238 6.1767566103 0.4913891389 0.2500000000 0.1388497868 -0.0004758026 5.4023118715 4.2049073437 0.0004453506 0.7500000000 0.0943652605 7.1306466501 5.4023118715 3.6041649955 0.5012523705 0.7500000000 0.0811212728 3.3685972991 5.4023118715 1.2914371460 0.2367504105 0.7500000000 0.0290943285 10.8787882759 5.4023118715 1.2791871885 0.7642494319 0.7500000000 0.0290697465 9.8792685115 1.8007706238 32.5001650797 0.6976000280 0.2500000000 0.7296883040 5.7576558043 1.8007706238 33.9141066741 0.4082673931 0.2500000000 0.7612821789 10.3583011452 5.4023118715 35.2373958534 0.7315579587 0.7500000000 0.7911323875 3.6964995502 5.4023118715 35.4136729325 0.2636667441 0.7500000000 0.7948662956 -0.1341318320 5.4023118715 37.7107491600 -0.0051274056 0.7500000000 0.8462889134 7.1790671645 5.4023118715 38.3621052000 0.5086108611 0.7500000000 0.8611502132 -0.0717585767 1.8007706238 40.3551006374 -0.0004453506 0.2500000000 0.9056347395 7.0344708827 1.8007706238 40.9346968148 0.4987476295 0.2500000000 0.9188787272 10.7965202337 1.8007706238 43.2474246643 0.7632495895 0.2500000000 0.9709056715 3.2863292570 1.8007706238 43.2596746218 0.2357505681 0.2500000000 0.9709302535 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4413 0.0000 0.0002 14.2374 -0.0000 -0.0722 0.0000 0.8723 0.0000 -0.0000 7.2031 0.0000 0.0007 -0.0000 0.1410 -0.0211 -0.0000 44.5600 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.23737 a2= 7.20308 a3= 44.56007 a.u. a = 90.00000 b = 90.17798 g = 90.00000 deg. axis angle 19.63627 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4413 0.0000 0.0002 14.2374 -0.0000 -0.0722 0.0000 0.8723 0.0000 -0.0000 7.2031 0.0000 0.0007 -0.0000 0.1410 -0.0211 -0.0000 44.5600 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.285849021 5.402311871 12.038696731 0.000000000 2 8.407461729 5.402311871 10.624755136 0.000000000 3 3.806816388 1.800770624 9.301465957 0.000000000 4 10.468617983 1.800770624 9.125188878 0.000000000 5 0.061897453 1.800770624 6.849258821 0.000000000 6 6.986050368 1.800770624 6.176756610 0.000000000 7 -0.000475803 5.402311871 4.204907344 0.000000000 8 7.130646650 5.402311871 3.604164995 0.000000000 9 3.368597299 5.402311871 1.291437146 0.000000000 10 10.878788276 5.402311871 1.279187188 0.000000000 11 9.879268511 1.800770624 32.500165080 0.000000000 12 5.757655804 1.800770624 33.914106674 0.000000000 13 10.358301145 5.402311871 35.237395853 0.000000000 14 3.696499550 5.402311871 35.413672933 0.000000000 15 -0.134131832 5.402311871 37.710749160 0.000000000 16 7.179067164 5.402311871 38.362105200 0.000000000 17 -0.071758577 1.800770624 40.355100637 0.000000000 18 7.034470883 1.800770624 40.934696815 0.000000000 19 10.796520234 1.800770624 43.247424664 0.000000000 20 3.286329257 1.800770624 43.259674622 0.000000000 === Symmetrized internal coordinates === 1 0.302399972 0.750000000 0.270311696 2 0.591732607 0.750000000 0.238717821 3 0.268442041 0.250000000 0.208867612 4 0.736333256 0.250000000 0.205133704 5 0.005127406 0.250000000 0.153711087 6 0.491389139 0.250000000 0.138849787 7 0.000445351 0.750000000 0.094365261 8 0.501252370 0.750000000 0.081121273 9 0.236750411 0.750000000 0.029094329 10 0.764249432 0.750000000 0.029069747 11 0.697600028 0.250000000 0.729688304 12 0.408267393 0.250000000 0.761282179 13 0.731557959 0.750000000 0.791132388 14 0.263666744 0.750000000 0.794866296 15 -0.005127406 0.750000000 0.846288913 16 0.508610861 0.750000000 0.861150213 17 -0.000445351 0.250000000 0.905634739 18 0.498747630 0.250000000 0.918878727 19 0.763249589 0.250000000 0.970905671 20 0.235750568 0.250000000 0.970930253 === Lattice parameters === a ,b ,c = 14.23736762 7.20308250 44.56006653 Bohr alpha,beta,gamma = 90.00000000 90.17797880 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 3.6015 0.0000 1.0000 0.0000 0.5000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 3.6015 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 57 KNXP,KNYP,KNZP = 19 10 57 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 57 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 4961 39489 39489 !pwBS kgp_reduced = 39489 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 39489 !kgp = 39489 !kgp_reduced = 39489 !|| ista_kngp, iend_kngp = 1, 1975, mp_kngp = 1975, kngp = 39489 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 768 n_rGpv = 19 10 57 mmdim = 38 20 114 !pwBS: g_list size = 38 20 114 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 266880896 262924864 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 266815104 266815232 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3271 0.0703 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1090 0.0703 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 4965 4965 6159 !# JJT(=sum(iba)) = 9886 MEAN GRV = 3.99970074 !# pwbs kg_gamma = 0 ! iba( 1) = 4921, nbase( 4921, 1) = 6159 ! iba( 2) = 4965, nbase( 4965, 2) = 5607 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 1975, mp_kgpm = 1975, kgpm = 39489 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4921 <> !|| ik = 2 iba( 2) = 4965 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002089382511 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2089382511D-02 alf = 2.166667 aamin = 13.000000 ! kg = 39489 newldg = 13135 Ewald sum = 0.180533834104D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 16 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.83300 1 1 2 8 m_XC_cal_potential 0.08700 4 2 3 11 betar_dot_Psi 0.03800 12 3 4 15 m_ES_Vnonlocal_W 0.03700 8 4 5 13 m_ES_WF_in_Rspace(1) 0.03000 42 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01500 1 7 8 16 evolve_WFs_in_subspace 0.01300 2 8 9 4 m_PP_local_part 0.01300 1 9 10 12 energy_eigen_values 0.00900 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00600 4 12 13 25 m_CD_mix_pulay 0.00100 1 13 14 23 m_CD_hardpart 0.00100 1 14 15 28 m_Force_term_Elocal_and_Epc 0.00100 1 15 16 30 m_CD_wd_chgq 0.00100 1 16 <> ---- iteration(total, unitcell, ionic, elelctronic) = 11677 315 1 1 ---- TOTAL ENERGY FOR 11677 -TH ITER= -48.224613111559 edel = 0.303806D+02 : SOLVER = SUBMAT + PKOSUGI KI= 52.242235108523 HA= 194.564768273767 XC= -21.962714415706 LO= -471.107388010101 NL= 17.504651827958 EW= 180.533834104000 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1178, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines (11677) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06400 24.90 6 1 2 17 decide_correction_vector 0.05500 21.40 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 17.12 54 3 4 20 prepare_Hloc_phi 0.03800 14.79 6 4 5 15 m_ES_Vnonlocal_W 0.03400 13.23 8 5 6 8 m_XC_cal_potential 0.02300 8.95 2 6 7 11 betar_dot_Psi 0.02200 8.56 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.84 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01000 3.89 6 9 10 22 m_CD_softpart 0.00800 3.11 1 10 Total cputime of ( 11677 )-th iteration 0.25700 / 2530.698 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11678 315 1 2 ---- TOTAL ENERGY FOR 11678 -TH ITER= -76.179653747032 edel = -0.279550D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.775926735075 HA= 271.472372064383 XC= -24.250665426082 LO= -557.392311696718 NL= 20.681190472310 EW= 180.533834104000 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 103, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11679 315 1 3 ---- TOTAL ENERGY FOR 11679 -TH ITER= -77.727534849997 edel = -0.154788D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.697613457195 HA= 273.340094283218 XC= -24.385296588562 LO= -558.550075079573 NL= 19.636294973726 EW= 180.533834104000 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11680 315 1 4 ---- TOTAL ENERGY FOR 11680 -TH ITER= -78.162237229333 edel = -0.434702D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.222264388448 HA= 271.043717487141 XC= -24.275132467075 LO= -555.586536840359 NL= 18.899616098513 EW= 180.533834104000 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines (11680) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06600 24.81 6 1 2 17 decide_correction_vector 0.05700 21.43 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 15.79 54 3 4 20 prepare_Hloc_phi 0.04000 15.04 6 4 5 15 m_ES_Vnonlocal_W 0.03600 13.53 8 5 6 11 betar_dot_Psi 0.02400 9.02 10 6 7 8 m_XC_cal_potential 0.02400 9.02 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.64 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.51 6 9 10 22 m_CD_softpart 0.00700 2.63 1 10 Total cputime of ( 11680 )-th iteration 0.26600 / 2531.477 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11681 315 1 5 ---- TOTAL ENERGY FOR 11681 -TH ITER= -78.432397800824 edel = -0.270161D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.338015957773 HA= 266.576126123115 XC= -23.963433153243 LO= -549.571988359716 NL= 17.655047527248 EW= 180.533834104000 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines (11681) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05900 22.96 6 1 2 17 decide_correction_vector 0.05400 21.01 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04100 15.95 54 3 4 20 prepare_Hloc_phi 0.04000 15.56 6 4 5 15 m_ES_Vnonlocal_W 0.03700 14.40 8 5 6 8 m_XC_cal_potential 0.02400 9.34 2 6 7 11 betar_dot_Psi 0.02200 8.56 10 7 8 16 evolve_WFs_in_subspace 0.01600 6.23 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01000 3.89 6 9 10 22 m_CD_softpart 0.00700 2.72 1 10 Total cputime of ( 11681 )-th iteration 0.25700 / 2531.734 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11682 315 1 6 ---- TOTAL ENERGY FOR 11682 -TH ITER= -78.464414736211 edel = -0.320169D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.354055579621 HA= 265.962778362590 XC= -23.967060088428 LO= -548.972573916172 NL= 17.624551222179 EW= 180.533834104000 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11683 315 1 7 ---- TOTAL ENERGY FOR 11683 -TH ITER= -78.520284869221 edel = -0.558701D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.286819839543 HA= 263.961577262036 XC= -23.943477548698 LO= -546.828711374497 NL= 17.469672848396 EW= 180.533834104000 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11684 315 1 8 ---- TOTAL ENERGY FOR 11684 -TH ITER= -78.554373818358 edel = -0.340889D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.197442058845 HA= 262.282871625445 XC= -23.911598747018 LO= -545.057802920373 NL= 17.400880060745 EW= 180.533834104000 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 253, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11685 315 1 9 ---- TOTAL ENERGY FOR 11685 -TH ITER= -78.589570458120 edel = -0.351966D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.164551409414 HA= 259.729006274183 XC= -23.898100387824 LO= -542.541847498034 NL= 17.422985640141 EW= 180.533834104000 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2341, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11686 315 1 10 ---- TOTAL ENERGY FOR 11686 -TH ITER= -78.599478745935 edel = -0.990829D-02 : SOLVER = SUBMAT + PKOSUGI KI= 30.132776336978 HA= 258.339064773109 XC= -23.885727365750 LO= -541.136198026545 NL= 17.416771432274 EW= 180.533834104000 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2930, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11687 315 1 11 ---- TOTAL ENERGY FOR 11687 -TH ITER= -78.601462627644 edel = -0.198388D-02 : SOLVER = SUBMAT + RMM3 KI= 30.106551886951 HA= 257.989139441800 XC= -23.874751046180 LO= -540.757818436584 NL= 17.401581422369 EW= 180.533834104000 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3384, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines (11687) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03200 20.38 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02900 18.47 36 2 3 8 m_XC_cal_potential 0.02400 15.29 2 3 4 11 betar_dot_Psi 0.02300 14.65 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.55 2 5 6 10 modified_gram_schmidt 0.01200 7.64 2 6 7 22 m_CD_softpart 0.00700 4.46 1 7 8 12 energy_eigen_values 0.00600 3.82 2 8 9 25 m_CD_mix_pulay 0.00100 0.64 1 9 Total cputime of ( 11687 )-th iteration 0.15700 / 2533.177 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11688 315 1 12 ---- TOTAL ENERGY FOR 11688 -TH ITER= -78.603452364206 edel = -0.198974D-02 : SOLVER = SUBMAT + RMM3 KI= 30.093201977593 HA= 257.576839019925 XC= -23.868529178707 LO= -540.336361301359 NL= 17.397563014343 EW= 180.533834104000 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3967, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11689 315 1 13 ---- TOTAL ENERGY FOR 11689 -TH ITER= -78.604780811047 edel = -0.132845D-02 : SOLVER = SUBMAT + RMM3 KI= 30.068495166957 HA= 256.976310611706 XC= -23.858308900210 LO= -539.707492698785 NL= 17.382380905285 EW= 180.533834104000 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2544, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11690 315 1 14 ---- TOTAL ENERGY FOR 11690 -TH ITER= -78.605105721712 edel = -0.324911D-03 : SOLVER = SUBMAT + RMM3 KI= 30.056845349133 HA= 256.821717990035 XC= -23.854374994540 LO= -539.538819420929 NL= 17.375691250588 EW= 180.533834104000 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11691 315 1 15 ---- TOTAL ENERGY FOR 11691 -TH ITER= -78.605181050623 edel = -0.753289D-04 : SOLVER = SUBMAT + RMM3 KI= 30.047509215329 HA= 256.798233596678 XC= -23.851114780580 LO= -539.503759735657 NL= 17.370116549606 EW= 180.533834104000 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11692 315 1 16 ---- TOTAL ENERGY FOR 11692 -TH ITER= -78.605196972403 edel = -0.159218D-04 : SOLVER = SUBMAT + RMM3 KI= 30.043386428067 HA= 256.711609125848 XC= -23.849709880573 LO= -539.412961051488 NL= 17.368644301744 EW= 180.533834104000 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11693 315 1 17 ---- TOTAL ENERGY FOR 11693 -TH ITER= -78.605212273519 edel = -0.153011D-04 : SOLVER = SUBMAT + RMM3 KI= 30.044629271772 HA= 256.702082143820 XC= -23.850090976145 LO= -539.405785340323 NL= 17.370118523357 EW= 180.533834104000 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11694 315 1 18 ---- TOTAL ENERGY FOR 11694 -TH ITER= -78.605216668014 edel = -0.439449D-05 : SOLVER = SUBMAT + RMM3 KI= 30.045253243704 HA= 256.682564703021 XC= -23.850248354058 LO= -539.387447423459 NL= 17.370827058777 EW= 180.533834104000 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11695 315 1 19 ---- TOTAL ENERGY FOR 11695 -TH ITER= -78.605218255488 edel = -0.158747D-05 : SOLVER = SUBMAT + RMM3 KI= 30.045554805899 HA= 256.693391562088 XC= -23.850349883316 LO= -539.398718266263 NL= 17.371069422104 EW= 180.533834104000 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11696 315 1 20 ---- TOTAL ENERGY FOR 11696 -TH ITER= -78.605218922074 edel = -0.666586D-06 : SOLVER = SUBMAT + RMM3 KI= 30.045649537704 HA= 256.697831308409 XC= -23.850368760949 LO= -539.403236875003 NL= 17.371071763765 EW= 180.533834104000 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11697 315 1 21 ---- TOTAL ENERGY FOR 11697 -TH ITER= -78.605219136175 edel = -0.214101D-06 : SOLVER = SUBMAT + RMM3 KI= 30.045502771666 HA= 256.696623399814 XC= -23.850318072553 LO= -539.401784681076 NL= 17.370923341975 EW= 180.533834104000 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11698 315 1 22 ---- TOTAL ENERGY FOR 11698 -TH ITER= -78.605219368673 edel = -0.232497D-06 : SOLVER = SUBMAT + RMM3 KI= 30.045401496132 HA= 256.699700413178 XC= -23.850282848689 LO= -539.404743016362 NL= 17.370870483068 EW= 180.533834104000 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11699 315 1 23 ---- TOTAL ENERGY FOR 11699 -TH ITER= -78.605219452660 edel = -0.839873D-07 : SOLVER = SUBMAT + RMM3 KI= 30.045334822065 HA= 256.698859281024 XC= -23.850257623312 LO= -539.403832834172 NL= 17.370842797735 EW= 180.533834104000 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11700 315 1 24 ---- TOTAL ENERGY FOR 11700 -TH ITER= -78.605219511164 edel = -0.585039D-07 : SOLVER = SUBMAT + RMM3 KI= 30.045311227676 HA= 256.698699319168 XC= -23.850247622513 LO= -539.403645554024 NL= 17.370829014529 EW= 180.533834104000 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11701 315 1 25 ---- TOTAL ENERGY FOR 11701 -TH ITER= -78.605219540268 edel = -0.291044D-07 : SOLVER = SUBMAT + RMM3 KI= 30.045301735989 HA= 256.698800353884 XC= -23.850243125029 LO= -539.403746646624 NL= 17.370834037512 EW= 180.533834104000 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11702 315 1 26 ---- TOTAL ENERGY FOR 11702 -TH ITER= -78.605219557867 edel = -0.175989D-07 : SOLVER = SUBMAT + RMM3 KI= 30.045321869227 HA= 256.698713880242 XC= -23.850250300543 LO= -539.403689259868 NL= 17.370850149075 EW= 180.533834104000 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11703 315 1 27 ---- TOTAL ENERGY FOR 11703 -TH ITER= -78.605219563249 edel = -0.538229D-08 : SOLVER = SUBMAT + RMM3 KI= 30.045312176257 HA= 256.698146103168 XC= -23.850245827270 LO= -539.403107354120 NL= 17.370841234716 EW= 180.533834104000 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11704 315 1 28 ---- TOTAL ENERGY FOR 11704 -TH ITER= -78.605219568102 edel = -0.485262D-08 : SOLVER = SUBMAT + RMM3 KI= 30.045308323180 HA= 256.698096373702 XC= -23.850244173919 LO= -539.403051858585 NL= 17.370837663520 EW= 180.533834104000 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11705 315 1 29 ---- TOTAL ENERGY FOR 11705 -TH ITER= -78.605219569886 edel = -0.178363D-08 : SOLVER = SUBMAT + RMM3 KI= 30.045303801793 HA= 256.698084672919 XC= -23.850242129424 LO= -539.403035407838 NL= 17.370835388665 EW= 180.533834104000 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1784D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 11705 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 2 8.407462 5.402312 10.624755 -0.000211 0.000000 0.000969 0.000991 !forc 2 12 5.757656 1.800771 33.914107 0.000211 0.000000 -0.000969 0.000991 !forc 3 11 9.879269 1.800771 32.500165 -0.000382 0.000000 -0.000878 0.000957 !forc 4 1 4.285849 5.402312 12.038697 0.000382 0.000000 0.000878 0.000957 !forc 5 4 10.468618 1.800771 9.125189 -0.000115 0.000000 0.000849 0.000857 !forc 6 14 3.696500 5.402312 35.413673 0.000115 0.000000 -0.000849 0.000857 !forc 7 5 0.061897 1.800771 6.849259 -0.000013 0.000000 0.000706 0.000706 !forc 8 15 -0.134132 5.402312 37.710749 0.000013 0.000000 -0.000706 0.000706 !forc 9 3 3.806816 1.800771 9.301466 -0.000046 0.000000 0.000645 0.000646 !forc 10 13 10.358301 5.402312 35.237396 0.000046 0.000000 -0.000645 0.000646 STRESS TENSOR KI 0.0043557276 -0.0000000000 0.0000098702 -0.0000000000 0.0043677247 -0.0000000000 0.0000098702 -0.0000000000 0.0044262153 STRESS TENSOR G1 -0.0004320341 0.0000000000 -0.0000046347 0.0000000000 -0.0004302921 0.0000000000 -0.0000046347 0.0000000000 -0.0004423545 STRESS TENSOR G2 0.0003061727 -0.0000000000 0.0000030715 -0.0000000000 0.0003060679 -0.0000000000 0.0000030715 -0.0000000000 0.0003123870 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014730990 0.0000000000 -0.0000000000 0.0000000000 -0.0014730990 0.0000000000 -0.0000000000 0.0000000000 -0.0014730990 STRESS TENSOR XC -0.0015989604 0.0000000000 -0.0000015632 0.0000000000 -0.0015973233 0.0000000000 -0.0000015632 0.0000000000 -0.0016030665 STRESS TENSOR LO -0.1134958304 0.0000000000 0.0010502802 0.0000000000 -0.1154704506 -0.0000000000 0.0010502802 -0.0000000000 0.1089689235 STRESS TENSOR HA 0.0546237992 -0.0000000000 -0.0003388478 -0.0000000000 0.0554470580 0.0000000000 -0.0003388478 0.0000000000 -0.0538975627 STRESS TENSOR NL 0.0053312997 -0.0000000000 -0.0000538731 -0.0000000000 0.0053354410 -0.0000000000 -0.0000538731 -0.0000000000 0.0053004471 STRESS TENSOR EW 0.0507849532 -0.0000000000 -0.0006652705 -0.0000000000 0.0519174036 0.0000000000 -0.0006652705 0.0000000000 -0.0631960181 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000009889 0.0000000000 0.0000005959 0.0000000000 -0.0000001466 0.0000000000 0.0000005959 0.0000000000 -0.0000010615 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000009889 0.0000000000 0.0000005959 0.0000000000 -0.0000001466 0.0000000000 0.0000005959 0.0000000000 -0.0000010615 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.28584902 5.40231187 12.03869673 0.3024000 0.7500000 0.2703117 !ion 2 8.40746173 5.40231187 10.62475514 0.5917326 0.7500000 0.2387178 !ion 3 3.80681639 1.80077062 9.30146596 0.2684420 0.2500000 0.2088676 !ion 4 10.46861798 1.80077062 9.12518888 0.7363333 0.2500000 0.2051337 !ion 5 0.06189745 1.80077062 6.84925882 0.0051274 0.2500000 0.1537111 !ion 6 6.98605037 1.80077062 6.17675661 0.4913891 0.2500000 0.1388498 !ion 7 -0.00047580 5.40231187 4.20490734 0.0004454 0.7500000 0.0943653 !ion 8 7.13064665 5.40231187 3.60416500 0.5012524 0.7500000 0.0811213 !ion 9 3.36859730 5.40231187 1.29143715 0.2367504 0.7500000 0.0290943 !ion 10 10.87878828 5.40231187 1.27918719 0.7642494 0.7500000 0.0290697 !ion 11 9.87926851 1.80077062 32.50016508 0.6976000 0.2500000 0.7296883 !ion 12 5.75765580 1.80077062 33.91410667 0.4082674 0.2500000 0.7612822 !ion 13 10.35830115 5.40231187 35.23739585 0.7315580 0.7500000 0.7911324 !ion 14 3.69649955 5.40231187 35.41367293 0.2636667 0.7500000 0.7948663 !ion 15 -0.13413183 5.40231187 37.71074916 -0.0051274 0.7500000 0.8462889 !ion 16 7.17906716 5.40231187 38.36210520 0.5086109 0.7500000 0.8611502 !ion 17 -0.07175858 1.80077062 40.35510064 -0.0004454 0.2500000 0.9056347 !ion 18 7.03447088 1.80077062 40.93469681 0.4987476 0.2500000 0.9188787 !ion 19 10.79652023 1.80077062 43.24742466 0.7632496 0.2500000 0.9709057 !ion 20 3.28632926 1.80077062 43.25967462 0.2357506 0.2500000 0.9709303 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.06092206 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.013286 0.023982 0.031041 0.078318 0.089718 0.106106 ik = 2 0.037145 0.049915 0.056565 0.105944 0.107258 0.137211 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.03400 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 36 3 4 11 betar_dot_Psi 0.02200 10 4 5 16 evolve_WFs_in_subspace 0.01500 2 5 6 26 m_Force_term_drv_of_flmt 0.01500 1 6 7 10 modified_gram_schmidt 0.01100 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00600 2 9 10 25 m_CD_mix_pulay 0.00200 1 10 11 30 m_CD_wd_chgq 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.302400 0.750000 0.270312 4.2858 5.4023 12.0387 1 1 1 !** 2 0.591733 0.750000 0.238718 8.4075 5.4023 10.6248 1 1 1 !** 3 0.268442 0.250000 0.208868 3.8068 1.8008 9.3015 1 1 1 !** 4 0.736333 0.250000 0.205134 10.4686 1.8008 9.1252 1 1 1 !** 5 0.005127 0.250000 0.153711 0.0619 1.8008 6.8493 1 1 1 !** 6 0.491389 0.250000 0.138850 6.9861 1.8008 6.1768 1 1 1 !** 7 0.000445 0.750000 0.094365 -0.0005 5.4023 4.2049 1 1 1 !** 8 0.501252 0.750000 0.081121 7.1306 5.4023 3.6042 1 1 1 !** 9 0.236750 0.750000 0.029094 3.3686 5.4023 1.2914 1 1 1 !** 10 0.764249 0.750000 0.029070 10.8788 5.4023 1.2792 1 1 1 !** 11 0.697600 0.250000 0.729688 9.8793 1.8008 32.5002 1 1 1 !** 12 0.408267 0.250000 0.761282 5.7577 1.8008 33.9141 1 1 1 !** 13 0.731558 0.750000 0.791132 10.3583 5.4023 35.2374 1 1 1 !** 14 0.263667 0.750000 0.794866 3.6965 5.4023 35.4137 1 1 1 !** 15 -0.005127 0.750000 0.846289 -0.1341 5.4023 37.7107 1 1 1 !** 16 0.508611 0.750000 0.861150 7.1791 5.4023 38.3621 1 1 1 !** 17 -0.000445 0.250000 0.905635 -0.0718 1.8008 40.3551 1 1 1 !** 18 0.498748 0.250000 0.918879 7.0345 1.8008 40.9347 1 1 1 !** 19 0.763250 0.250000 0.970906 10.7965 1.8008 43.2474 1 1 1 !** 20 0.235751 0.250000 0.970930 3.2863 1.8008 43.2597 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2373519122 -0.0000000000 -0.0211461708 b_vector -0.0000000000 7.2030824953 -0.0000000000 c_vector -0.0722343793 0.0000000000 44.5600079811 -- stress tensor obtained from iteration_unit_cell 315 -- 0.0000009889 0.0000000000 0.0000005959 0.0000000000 -0.0000001466 0.0000000000 0.0000005959 0.0000000000 -0.0000010615 -- current cps and pos -- 4.2858490214 5.4023118715 12.0386967306 0.3023999720 0.7500000000 0.2703116960 8.4074617285 5.4023118715 10.6247551362 0.5917326069 0.7500000000 0.2387178211 3.8068163877 1.8007706238 9.3014659569 0.2684420413 0.2500000000 0.2088676125 10.4686179827 1.8007706238 9.1251888778 0.7363332559 0.2500000000 0.2051337044 0.0618974527 1.8007706238 6.8492588211 0.0051274056 0.2500000000 0.1537110866 6.9860503684 1.8007706238 6.1767566103 0.4913891389 0.2500000000 0.1388497868 -0.0004758026 5.4023118715 4.2049073437 0.0004453506 0.7500000000 0.0943652605 7.1306466501 5.4023118715 3.6041649955 0.5012523705 0.7500000000 0.0811212728 3.3685972991 5.4023118715 1.2914371460 0.2367504105 0.7500000000 0.0290943285 10.8787882759 5.4023118715 1.2791871885 0.7642494319 0.7500000000 0.0290697465 9.8792685115 1.8007706238 32.5001650797 0.6976000280 0.2500000000 0.7296883040 5.7576558043 1.8007706238 33.9141066741 0.4082673931 0.2500000000 0.7612821789 10.3583011452 5.4023118715 35.2373958534 0.7315579587 0.7500000000 0.7911323875 3.6964995502 5.4023118715 35.4136729325 0.2636667441 0.7500000000 0.7948662956 -0.1341318320 5.4023118715 37.7107491600 -0.0051274056 0.7500000000 0.8462889134 7.1790671645 5.4023118715 38.3621052000 0.5086108611 0.7500000000 0.8611502132 -0.0717585767 1.8007706238 40.3551006374 -0.0004453506 0.2500000000 0.9056347395 7.0344708827 1.8007706238 40.9346968148 0.4987476295 0.2500000000 0.9188787272 10.7965202337 1.8007706238 43.2474246643 0.7632495895 0.2500000000 0.9709056715 3.2863292570 1.8007706238 43.2596746218 0.2357505681 0.2500000000 0.9709302535 -- max. stress : 0.0000010615 -- -- force acting on the unit cell -- a_vector 0.0000140665 0.0000000000 0.0000085060 b_vector -0.0000000000 -0.0000010560 0.0000000000 c_vector 0.0000264805 -0.0000000000 -0.0000473424 -- BFGS force acting on the unit cell -- a_vector 0.0015917198 -0.0000000000 -0.0000470925 b_vector 0.0000000000 0.0004269373 -0.0000000000 c_vector -0.0001622671 -0.0000000000 -0.0044694901 max: 0.0044694901 -- new lattice -- a_vector 14.2389436320 -0.0000000000 -0.0211932633 b_vector -0.0000000000 7.2035094326 -0.0000000000 c_vector -0.0723966464 0.0000000000 44.5555384909 -- new cps and pos -- 4.2862864947 5.4026320745 12.0374743343 0.3023999720 0.7500000000 0.2703116960 8.4083648650 5.4026320745 10.6236603231 0.5917326069 0.7500000000 0.2387178211 3.8072097799 1.8008773582 9.3005197835 0.2684420413 0.2500000000 0.2088676125 10.4697567325 1.8008773582 9.1242373589 0.7363332559 0.2500000000 0.2051337044 0.0618806718 1.8008773582 6.8485715695 0.0051274056 0.2500000000 0.1537110866 6.9868099915 1.8008773582 6.1761128818 0.4913891389 0.2500000000 0.1388497868 -0.0004904061 5.4026320745 4.2044855582 0.0004453506 0.7500000000 0.0943652605 7.1314313402 5.4026320745 3.6037788195 0.5012523705 0.7500000000 0.0811212728 3.3689694184 5.4026320745 1.2912959600 0.2367504105 0.7500000000 0.0290943285 10.8800000298 5.4026320745 1.2790212711 0.7642494319 0.7500000000 0.0290697465 9.8802604909 1.8008773582 32.4968708933 0.6976000280 0.2500000000 0.7296883040 5.7581821206 1.8008773582 33.9106849045 0.4082673931 0.2500000000 0.7612821789 10.3593372058 5.4026320745 35.2338254441 0.7315579587 0.7500000000 0.7911323875 3.6967902531 5.4026320745 35.4101078687 0.2636667441 0.7500000000 0.7948662956 -0.1342773183 5.4026320745 37.7069669215 -0.0051274056 0.7500000000 0.8462889134 7.1797369941 5.4026320745 38.3582323458 0.5086108611 0.7500000000 0.8611502132 -0.0719062403 1.8008773582 40.3510529328 -0.0004453506 0.2500000000 0.9056347395 7.0351156454 1.8008773582 40.9305664081 0.4987476295 0.2500000000 0.9188787272 10.7975775672 1.8008773582 43.2430492676 0.7632495895 0.2500000000 0.9709056715 3.2865469558 1.8008773582 43.2553239565 0.2357505681 0.2500000000 0.9709302535 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4413 0.0000 0.0002 14.2389 -0.0000 -0.0724 0.0000 0.8722 0.0000 -0.0000 7.2035 0.0000 0.0007 -0.0000 0.1410 -0.0212 -0.0000 44.5555 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.23896 a2= 7.20351 a3= 44.55560 a.u. a = 90.00000 b = 90.17838 g = 90.00000 deg. axis angle 19.63978 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4413 0.0000 0.0002 14.2389 -0.0000 -0.0724 0.0000 0.8722 0.0000 -0.0000 7.2035 0.0000 0.0007 -0.0000 0.1410 -0.0212 -0.0000 44.5555 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.286286495 5.402632074 12.037474334 0.000000000 2 8.408364865 5.402632074 10.623660323 0.000000000 3 3.807209780 1.800877358 9.300519784 0.000000000 4 10.469756732 1.800877358 9.124237359 0.000000000 5 0.061880672 1.800877358 6.848571569 0.000000000 6 6.986809991 1.800877358 6.176112882 0.000000000 7 -0.000490406 5.402632074 4.204485558 0.000000000 8 7.131431340 5.402632074 3.603778819 0.000000000 9 3.368969418 5.402632074 1.291295960 0.000000000 10 10.880000030 5.402632074 1.279021271 0.000000000 11 9.880260491 1.800877358 32.496870893 0.000000000 12 5.758182121 1.800877358 33.910684905 0.000000000 13 10.359337206 5.402632074 35.233825444 0.000000000 14 3.696790253 5.402632074 35.410107869 0.000000000 15 -0.134277318 5.402632074 37.706966921 0.000000000 16 7.179736994 5.402632074 38.358232346 0.000000000 17 -0.071906240 1.800877358 40.351052933 0.000000000 18 7.035115645 1.800877358 40.930566408 0.000000000 19 10.797577567 1.800877358 43.243049268 0.000000000 20 3.286546956 1.800877358 43.255323957 0.000000000 === Symmetrized internal coordinates === 1 0.302399972 0.750000000 0.270311696 2 0.591732607 0.750000000 0.238717821 3 0.268442041 0.250000000 0.208867612 4 0.736333256 0.250000000 0.205133704 5 0.005127406 0.250000000 0.153711087 6 0.491389139 0.250000000 0.138849787 7 0.000445351 0.750000000 0.094365261 8 0.501252370 0.750000000 0.081121273 9 0.236750411 0.750000000 0.029094329 10 0.764249432 0.750000000 0.029069747 11 0.697600028 0.250000000 0.729688304 12 0.408267393 0.250000000 0.761282179 13 0.731557959 0.750000000 0.791132388 14 0.263666744 0.750000000 0.794866296 15 -0.005127406 0.750000000 0.846288913 16 0.508610861 0.750000000 0.861150213 17 -0.000445351 0.250000000 0.905634739 18 0.498747630 0.250000000 0.918878727 19 0.763249589 0.250000000 0.970905671 20 0.235750568 0.250000000 0.970930253 === Lattice parameters === a ,b ,c = 14.23895940 7.20350943 44.55559731 Bohr alpha,beta,gamma = 90.00000000 90.17837677 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 3.6018 0.0000 1.0000 0.0000 0.5000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 3.6018 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 57 KNXP,KNYP,KNZP = 19 10 57 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 57 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 4961 39489 39489 !pwBS kgp_reduced = 39489 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 39489 !kgp = 39489 !kgp_reduced = 39489 !|| ista_kngp, iend_kngp = 1, 1975, mp_kngp = 1975, kngp = 39489 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 768 n_rGpv = 19 10 57 mmdim = 38 20 114 !pwBS: g_list size = 38 20 114 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 266860416 247052800 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 246971456 246971648 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3271 0.0703 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1090 0.0703 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 4964 4964 6159 !# JJT(=sum(iba)) = 9885 MEAN GRV = 3.99955061 !# pwbs kg_gamma = 0 ! iba( 1) = 4921, nbase( 4921, 1) = 6159 ! iba( 2) = 4964, nbase( 4964, 2) = 5597 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 1975, mp_kgpm = 1975, kgpm = 39489 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4921 <> !|| ik = 2 iba( 2) = 4964 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002089234706 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2089234706D-02 alf = 2.166667 aamin = 13.000000 ! kg = 39489 newldg = 13135 Ewald sum = 0.180464848360D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 14 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.83100 1 1 2 8 m_XC_cal_potential 0.09000 4 2 3 15 m_ES_Vnonlocal_W 0.03400 8 3 4 13 m_ES_WF_in_Rspace(1) 0.03300 42 4 5 11 betar_dot_Psi 0.02800 12 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 16 evolve_WFs_in_subspace 0.01500 2 7 8 26 m_Force_term_drv_of_flmt 0.01500 1 8 9 10 modified_gram_schmidt 0.01300 4 9 10 4 m_PP_local_part 0.01300 1 10 11 12 energy_eigen_values 0.01100 4 11 12 22 m_CD_softpart 0.00700 1 12 13 25 m_CD_mix_pulay 0.00200 1 13 14 30 m_CD_wd_chgq 0.00100 1 14 <> ---- iteration(total, unitcell, ionic, elelctronic) = 11706 316 1 1 ---- TOTAL ENERGY FOR 11706 -TH ITER= -49.632312068962 edel = 0.289729D+02 : SOLVER = SUBMAT + PKOSUGI KI= 50.973278429498 HA= 195.445101238314 XC= -22.015394498390 LO= -472.159135378033 NL= 17.658989779609 EW= 180.464848360039 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1068, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines (11706) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06400 24.90 6 1 2 17 decide_correction_vector 0.05400 21.01 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04000 15.56 54 3 4 20 prepare_Hloc_phi 0.03900 15.18 6 4 5 15 m_ES_Vnonlocal_W 0.03300 12.84 8 5 6 8 m_XC_cal_potential 0.02400 9.34 2 6 7 11 betar_dot_Psi 0.02100 8.17 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.84 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.67 6 9 10 22 m_CD_softpart 0.00800 3.11 1 10 Total cputime of ( 11706 )-th iteration 0.25700 / 2537.310 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11707 316 1 2 ---- TOTAL ENERGY FOR 11707 -TH ITER= -76.192779171976 edel = -0.265605D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.739944046093 HA= 272.075859051009 XC= -24.266237271126 LO= -557.985771226635 NL= 20.778577868645 EW= 180.464848360039 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 19, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11708 316 1 3 ---- TOTAL ENERGY FOR 11708 -TH ITER= -77.732450409378 edel = -0.153967D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.649064911347 HA= 274.095926229597 XC= -24.383270803306 LO= -559.219845752906 NL= 19.660826645851 EW= 180.464848360039 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11709 316 1 4 ---- TOTAL ENERGY FOR 11709 -TH ITER= -78.139394771977 edel = -0.406944D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.201299033841 HA= 271.751509470231 XC= -24.272718215658 LO= -556.177182546126 NL= 18.892849125695 EW= 180.464848360039 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11710 316 1 5 ---- TOTAL ENERGY FOR 11710 -TH ITER= -78.441889098356 edel = -0.302494D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.323986531704 HA= 266.317817293475 XC= -23.958822966584 LO= -549.223888595790 NL= 17.634170278801 EW= 180.464848360039 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11711 316 1 6 ---- TOTAL ENERGY FOR 11711 -TH ITER= -78.471729490824 edel = -0.298404D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.349864914771 HA= 265.672592880863 XC= -23.965680355680 LO= -548.611732476307 NL= 17.618377185489 EW= 180.464848360039 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11712 316 1 7 ---- TOTAL ENERGY FOR 11712 -TH ITER= -78.518604288711 edel = -0.468748D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.294931766840 HA= 263.965180597734 XC= -23.946179018212 LO= -546.775349198964 NL= 17.477963203852 EW= 180.464848360039 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11713 316 1 8 ---- TOTAL ENERGY FOR 11713 -TH ITER= -78.514731697099 edel = 0.387259D-02 : SOLVER = SUBMAT + PKOSUGI KI= 30.312188624434 HA= 264.112328436860 XC= -23.951707651881 LO= -546.939942272879 NL= 17.487552806328 EW= 180.464848360039 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11714 316 1 9 ---- TOTAL ENERGY FOR 11714 -TH ITER= -78.567160185300 edel = -0.524285D-01 : SOLVER = SUBMAT + RMM3 KI= 30.228984275544 HA= 261.451568158695 XC= -23.920691566992 LO= -544.222166664838 NL= 17.430297252252 EW= 180.464848360039 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2148, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines (11714) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03200 20.00 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02500 15.63 36 2 3 8 m_XC_cal_potential 0.02400 15.00 2 3 4 11 betar_dot_Psi 0.02300 14.38 10 4 5 10 modified_gram_schmidt 0.01500 9.38 2 5 6 16 evolve_WFs_in_subspace 0.01500 9.38 2 6 7 22 m_CD_softpart 0.00700 4.38 1 7 8 12 energy_eigen_values 0.00500 3.12 2 8 9 25 m_CD_mix_pulay 0.00100 0.62 1 9 Total cputime of ( 11714 )-th iteration 0.16000 / 2539.266 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11715 316 1 10 ---- TOTAL ENERGY FOR 11715 -TH ITER= -78.599106106915 edel = -0.319459D-01 : SOLVER = SUBMAT + RMM3 KI= 30.128563302947 HA= 257.817531171573 XC= -23.883976321104 LO= -540.528247345453 NL= 17.402174725082 EW= 180.464848360039 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1877, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11716 316 1 11 ---- TOTAL ENERGY FOR 11716 -TH ITER= -78.601193081014 edel = -0.208697D-02 : SOLVER = SUBMAT + RMM3 KI= 30.121219004813 HA= 257.927446609386 XC= -23.879485404919 LO= -540.646274899928 NL= 17.411053249594 EW= 180.464848360039 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2148, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11717 316 1 12 ---- TOTAL ENERGY FOR 11717 -TH ITER= -78.600273274252 edel = 0.919807D-03 : SOLVER = SUBMAT + RMM3 KI= 30.116178109360 HA= 258.319070572121 XC= -23.876339948983 LO= -541.031920748821 NL= 17.407890382031 EW= 180.464848360039 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4849, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11718 316 1 13 ---- TOTAL ENERGY FOR 11718 -TH ITER= -78.604120028616 edel = -0.384675D-02 : SOLVER = SUBMAT + RMM3 KI= 30.072993964512 HA= 256.643276185015 XC= -23.860189873175 LO= -539.311788310088 NL= 17.386739645081 EW= 180.464848360039 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3118, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11719 316 1 14 ---- TOTAL ENERGY FOR 11719 -TH ITER= -78.604064399527 edel = 0.556291D-04 : SOLVER = SUBMAT + RMM3 KI= 30.075490372383 HA= 257.296644239214 XC= -23.861101526377 LO= -539.964777922581 NL= 17.384832077796 EW= 180.464848360039 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1211, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11720 316 1 15 ---- TOTAL ENERGY FOR 11720 -TH ITER= -78.605097015214 edel = -0.103262D-02 : SOLVER = SUBMAT + RMM3 KI= 30.051974632641 HA= 256.784886439573 XC= -23.852508482709 LO= -539.425189087033 NL= 17.370891122275 EW= 180.464848360039 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 148, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11721 316 1 16 ---- TOTAL ENERGY FOR 11721 -TH ITER= -78.605111151747 edel = -0.141365D-04 : SOLVER = SUBMAT + RMM3 KI= 30.042584582274 HA= 256.505564876245 XC= -23.849259038893 LO= -539.137793779632 NL= 17.368943848220 EW= 180.464848360039 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11722 316 1 17 ---- TOTAL ENERGY FOR 11722 -TH ITER= -78.605191850037 edel = -0.806983D-04 : SOLVER = SUBMAT + RMM3 KI= 30.044378558309 HA= 256.648023766863 XC= -23.850020433459 LO= -539.282183075493 NL= 17.369760973702 EW= 180.464848360039 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11723 316 1 18 ---- TOTAL ENERGY FOR 11723 -TH ITER= -78.605196056508 edel = -0.420647D-05 : SOLVER = SUBMAT + RMM3 KI= 30.045345594811 HA= 256.699708485168 XC= -23.850302306863 LO= -539.335453006679 NL= 17.370656817017 EW= 180.464848360039 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11724 316 1 19 ---- TOTAL ENERGY FOR 11724 -TH ITER= -78.605206622571 edel = -0.105661D-04 : SOLVER = SUBMAT + RMM3 KI= 30.044568293525 HA= 256.654233350756 XC= -23.849974015553 LO= -539.289392420579 NL= 17.370509809241 EW= 180.464848360039 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11725 316 1 20 ---- TOTAL ENERGY FOR 11725 -TH ITER= -78.605209716672 edel = -0.309410D-05 : SOLVER = SUBMAT + RMM3 KI= 30.044519024947 HA= 256.628375775173 XC= -23.849929555885 LO= -539.263810233209 NL= 17.370786912264 EW= 180.464848360039 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11726 316 1 21 ---- TOTAL ENERGY FOR 11726 -TH ITER= -78.605209978900 edel = -0.262228D-06 : SOLVER = SUBMAT + RMM3 KI= 30.044106049796 HA= 256.615005899526 XC= -23.849765028835 LO= -539.249939247194 NL= 17.370533987767 EW= 180.464848360039 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11727 316 1 22 ---- TOTAL ENERGY FOR 11727 -TH ITER= -78.605210647416 edel = -0.668516D-06 : SOLVER = SUBMAT + RMM3 KI= 30.044251082629 HA= 256.621518299329 XC= -23.849821131676 LO= -539.256643912158 NL= 17.370636654421 EW= 180.464848360039 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11728 316 1 23 ---- TOTAL ENERGY FOR 11728 -TH ITER= -78.605210842770 edel = -0.195354D-06 : SOLVER = SUBMAT + RMM3 KI= 30.044248297800 HA= 256.620596687764 XC= -23.849814960765 LO= -539.255728074902 NL= 17.370638847294 EW= 180.464848360039 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11729 316 1 24 ---- TOTAL ENERGY FOR 11729 -TH ITER= -78.605211120365 edel = -0.277595D-06 : SOLVER = SUBMAT + RMM3 KI= 30.044333483287 HA= 256.629016605888 XC= -23.849849223228 LO= -539.264237627892 NL= 17.370677281540 EW= 180.464848360039 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11730 316 1 25 ---- TOTAL ENERGY FOR 11730 -TH ITER= -78.605211181865 edel = -0.614996D-07 : SOLVER = SUBMAT + RMM3 KI= 30.044304894246 HA= 256.629669818301 XC= -23.849836935660 LO= -539.264869823913 NL= 17.370672505123 EW= 180.464848360039 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines (11730) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03200 20.51 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02900 18.59 36 2 3 8 m_XC_cal_potential 0.02300 14.74 2 3 4 11 betar_dot_Psi 0.02100 13.46 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.62 2 5 6 10 modified_gram_schmidt 0.01200 7.69 2 6 7 22 m_CD_softpart 0.00700 4.49 1 7 8 12 energy_eigen_values 0.00600 3.85 2 8 9 25 m_CD_mix_pulay 0.00100 0.64 1 9 Total cputime of ( 11730 )-th iteration 0.15600 / 2541.783 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11731 316 1 26 ---- TOTAL ENERGY FOR 11731 -TH ITER= -78.605211210980 edel = -0.291151D-07 : SOLVER = SUBMAT + RMM3 KI= 30.044301256139 HA= 256.629826929855 XC= -23.849833694537 LO= -539.265033095011 NL= 17.370679032536 EW= 180.464848360039 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11732 316 1 27 ---- TOTAL ENERGY FOR 11732 -TH ITER= -78.605211226442 edel = -0.154622D-07 : SOLVER = SUBMAT + RMM3 KI= 30.044272392990 HA= 256.628865969378 XC= -23.849822322212 LO= -539.264038717032 NL= 17.370663090395 EW= 180.464848360039 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11733 316 1 28 ---- TOTAL ENERGY FOR 11733 -TH ITER= -78.605211234418 edel = -0.797598D-08 : SOLVER = SUBMAT + RMM3 KI= 30.044252414124 HA= 256.627760719038 XC= -23.849814693722 LO= -539.262910697028 NL= 17.370652663131 EW= 180.464848360039 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11734 316 1 29 ---- TOTAL ENERGY FOR 11734 -TH ITER= -78.605211238924 edel = -0.450569D-08 : SOLVER = SUBMAT + RMM3 KI= 30.044260220021 HA= 256.628228944917 XC= -23.849817257546 LO= -539.263391628740 NL= 17.370660122385 EW= 180.464848360039 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11735 316 1 30 ---- TOTAL ENERGY FOR 11735 -TH ITER= -78.605211241623 edel = -0.269951D-08 : SOLVER = SUBMAT + RMM3 KI= 30.044267476366 HA= 256.628468681806 XC= -23.849819823153 LO= -539.263643053661 NL= 17.370667116980 EW= 180.464848360039 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11736 316 1 31 ---- TOTAL ENERGY FOR 11736 -TH ITER= -78.605211242924 edel = -0.130136D-08 : SOLVER = SUBMAT + RMM3 KI= 30.044258392974 HA= 256.628192151707 XC= -23.849816543445 LO= -539.263358721712 NL= 17.370665117512 EW= 180.464848360039 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1301D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 11736 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 2 8.408365 5.402632 10.623660 -0.000227 0.000000 0.000978 0.001004 !forc 2 12 5.758182 1.800877 33.910685 0.000227 0.000000 -0.000978 0.001004 !forc 3 11 9.880260 1.800877 32.496871 -0.000425 0.000000 -0.000874 0.000971 !forc 4 1 4.286286 5.402632 12.037474 0.000425 0.000000 0.000874 0.000971 !forc 5 4 10.469757 1.800877 9.124237 -0.000127 0.000000 0.000863 0.000872 !forc 6 14 3.696790 5.402632 35.410108 0.000127 0.000000 -0.000863 0.000872 !forc 7 5 0.061881 1.800877 6.848572 -0.000012 0.000000 0.000718 0.000718 !forc 8 15 -0.134277 5.402632 37.706967 0.000012 0.000000 -0.000718 0.000718 !forc 9 3 3.807210 1.800877 9.300520 -0.000053 0.000000 0.000640 0.000642 !forc 10 13 10.359337 5.402632 35.233825 0.000053 0.000000 -0.000640 0.000642 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 39489 newldg = 13135 Ewald sum = 0.180269056861D+03 << CPU Time Consumption -- TOP 10 Subroutines (11736) >> no id subroutine name time(sec) r(%) count no(2) 1 8 m_XC_cal_potential 0.03500 17.33 3 1 2 13 m_ES_WF_in_Rspace(1) 0.03400 16.83 42 2 3 15 m_ES_Vnonlocal_W 0.03300 16.34 8 3 4 11 betar_dot_Psi 0.02400 11.88 12 4 5 10 modified_gram_schmidt 0.01600 7.92 4 5 6 16 evolve_WFs_in_subspace 0.01500 7.43 2 6 7 26 m_Force_term_drv_of_flmt 0.01400 6.93 1 7 8 12 energy_eigen_values 0.01200 5.94 4 8 9 22 m_CD_softpart 0.00700 3.47 1 9 10 6 m_IS_structure_factor 0.00100 0.50 1 10 Total cputime of ( 11736 )-th iteration 0.20200 / 2542.767 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11737 316 2 1 ---- TOTAL ENERGY FOR 11737 -TH ITER= -78.605238888859 edel = -0.276459D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.041873520349 HA= 256.434985795385 XC= -23.848809888812 LO= -538.872178733984 NL= 17.369833556858 EW= 180.269056861345 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines (11737) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06300 24.61 6 1 2 17 decide_correction_vector 0.05400 21.09 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04100 16.02 54 3 4 20 prepare_Hloc_phi 0.03600 14.06 6 4 5 15 m_ES_Vnonlocal_W 0.03600 14.06 8 5 6 8 m_XC_cal_potential 0.02400 9.38 2 6 7 11 betar_dot_Psi 0.02100 8.20 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.86 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.30 6 9 10 22 m_CD_softpart 0.00700 2.73 1 10 Total cputime of ( 11737 )-th iteration 0.25600 / 2543.023 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11738 316 2 2 ---- TOTAL ENERGY FOR 11738 -TH ITER= -78.605239027598 edel = -0.138738D-06 : SOLVER = SUBMAT + PKOSUGI KI= 30.041712465270 HA= 256.425402793091 XC= -23.848758320761 LO= -538.862553790016 NL= 17.369900963474 EW= 180.269056861345 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11739 316 2 3 ---- TOTAL ENERGY FOR 11739 -TH ITER= -78.605239160423 edel = -0.132825D-06 : SOLVER = SUBMAT + RMM3 KI= 30.041731579292 HA= 256.427733233251 XC= -23.848771082430 LO= -538.864911141944 NL= 17.369921390064 EW= 180.269056861345 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines (11739) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03200 20.65 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02600 16.77 36 2 3 8 m_XC_cal_potential 0.02300 14.84 2 3 4 11 betar_dot_Psi 0.02200 14.19 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.68 2 5 6 10 modified_gram_schmidt 0.01200 7.74 2 6 7 22 m_CD_softpart 0.00700 4.52 1 7 8 12 energy_eigen_values 0.00500 3.23 2 8 9 23 m_CD_hardpart 0.00100 0.65 1 9 Total cputime of ( 11739 )-th iteration 0.15500 / 2543.435 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11740 316 2 4 ---- TOTAL ENERGY FOR 11740 -TH ITER= -78.605239261629 edel = -0.101207D-06 : SOLVER = SUBMAT + RMM3 KI= 30.041746082583 HA= 256.430330201259 XC= -23.848775748770 LO= -538.867529001876 NL= 17.369932343830 EW= 180.269056861345 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11741 316 2 5 ---- TOTAL ENERGY FOR 11741 -TH ITER= -78.605239316068 edel = -0.544390D-07 : SOLVER = SUBMAT + RMM3 KI= 30.041788598077 HA= 256.435512177710 XC= -23.848792824496 LO= -538.872769925015 NL= 17.369965796311 EW= 180.269056861345 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11742 316 2 6 ---- TOTAL ENERGY FOR 11742 -TH ITER= -78.605239319051 edel = -0.298236D-08 : SOLVER = SUBMAT + RMM3 KI= 30.041785307681 HA= 256.435484464806 XC= -23.848790165549 LO= -538.872745180663 NL= 17.369969393330 EW= 180.269056861345 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11743 316 2 7 ---- TOTAL ENERGY FOR 11743 -TH ITER= -78.605239319626 edel = -0.575000D-09 : SOLVER = SUBMAT + RMM3 KI= 30.041785384181 HA= 256.435463182957 XC= -23.848789863450 LO= -538.872728302418 NL= 17.369973417759 EW= 180.269056861345 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.5750D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.881966925495D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 11743 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.287773 5.402632 12.040532 0.000191 0.000000 0.000861 0.000882 !forc 2 11 9.878774 1.800877 32.493813 -0.000191 0.000000 -0.000861 0.000882 !forc 3 2 8.407571 5.402632 10.627085 -0.000007 0.000000 0.000848 0.000848 !forc 4 12 5.758976 1.800877 33.907260 0.000007 0.000000 -0.000848 0.000848 !forc 5 4 10.469314 1.800877 9.127256 -0.000138 0.000000 0.000823 0.000835 !forc 6 14 3.697233 5.402632 35.407089 0.000138 0.000000 -0.000823 0.000835 !forc 7 13 10.359522 5.402632 35.231586 -0.000007 0.000000 -0.000709 0.000709 !forc 8 3 3.807025 1.800877 9.302760 0.000007 0.000000 0.000709 0.000709 !forc 9 5 0.061837 1.800877 6.851086 -0.000074 0.000000 0.000612 0.000617 !forc 10 15 -0.134234 5.402632 37.704453 0.000074 0.000000 -0.000612 0.000617 STRESS TENSOR KI 0.0043547836 0.0000000000 0.0000098554 0.0000000000 0.0043672086 0.0000000000 0.0000098554 0.0000000000 0.0044252054 STRESS TENSOR G1 -0.0004320286 -0.0000000000 -0.0000046334 -0.0000000000 -0.0004303156 -0.0000000000 -0.0000046334 -0.0000000000 -0.0004423501 STRESS TENSOR G2 0.0003061595 0.0000000000 0.0000030707 0.0000000000 0.0003060775 0.0000000000 0.0000030707 0.0000000000 0.0003123767 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014728813 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014728813 -0.0000000000 0.0000000000 -0.0000000000 -0.0014728813 STRESS TENSOR XC -0.0015987503 -0.0000000000 -0.0000015626 -0.0000000000 -0.0015971193 -0.0000000000 -0.0000015626 -0.0000000000 -0.0016028547 STRESS TENSOR LO -0.1133710282 -0.0000000000 0.0010503354 -0.0000000000 -0.1153419836 0.0000000000 0.0010503354 0.0000000000 0.1088398995 STRESS TENSOR HA 0.0545614489 0.0000000000 -0.0003389172 0.0000000000 0.0553851477 -0.0000000000 -0.0003389172 -0.0000000000 -0.0538342013 STRESS TENSOR NL 0.0053310102 0.0000000000 -0.0000538450 0.0000000000 0.0053341946 0.0000000000 -0.0000538450 0.0000000000 0.0052996784 STRESS TENSOR EW 0.0507234747 0.0000000000 -0.0006653334 0.0000000000 0.0518516396 -0.0000000000 -0.0006653334 -0.0000000000 -0.0631295076 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000009389 -0.0000000000 0.0000005327 -0.0000000000 -0.0000009123 -0.0000000000 0.0000005327 -0.0000000000 -0.0000017803 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000009389 -0.0000000000 0.0000005327 -0.0000000000 -0.0000009123 -0.0000000000 0.0000005327 -0.0000000000 -0.0000017803 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.28777300 5.40263207 12.04053240 0.3025047 0.7500000 0.2703804 !ion 2 8.40757053 5.40263207 10.62708478 0.5916772 0.7500000 0.2387947 !ion 3 3.80702539 1.80087736 9.30275957 0.2684293 0.2500000 0.2089179 !ion 4 10.46931355 1.80087736 9.12725644 0.7363025 0.2500000 0.2052014 !ion 5 0.06183744 1.80087736 6.85108574 0.0051247 0.2500000 0.1537675 !ion 6 6.98667150 1.80087736 6.17827791 0.4913797 0.2500000 0.1388984 !ion 7 -0.00049964 5.40263207 4.20521356 0.0004448 0.7500000 0.0943816 !ion 8 7.13148944 5.40263207 3.60410926 0.5012565 0.7500000 0.0811287 !ion 9 3.36935070 5.40263207 1.29220777 0.2367773 0.7500000 0.0291148 !ion 10 10.87954447 5.40263207 1.27998161 0.7642175 0.7500000 0.0290913 !ion 11 9.87877398 1.80087736 32.49381283 0.6974953 0.2500000 0.7296196 !ion 12 5.75897646 1.80087736 33.90726045 0.4083228 0.2500000 0.7612053 !ion 13 10.35952160 5.40263207 35.23158565 0.7315707 0.7500000 0.7910821 !ion 14 3.69723344 5.40263207 35.40708879 0.2636975 0.7500000 0.7947986 !ion 15 -0.13423408 5.40263207 37.70445275 -0.0051247 0.7500000 0.8462325 !ion 16 7.17987548 5.40263207 38.35606732 0.5086203 0.7500000 0.8611016 !ion 17 -0.07189700 1.80087736 40.35032493 -0.0004448 0.2500000 0.9056184 !ion 18 7.03505754 1.80087736 40.93023597 0.4987435 0.2500000 0.9188713 !ion 19 10.79719629 1.80087736 43.24213746 0.7632227 0.2500000 0.9708852 !ion 20 3.28700252 1.80087736 43.25436362 0.2357825 0.2500000 0.9709087 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.06141124 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.013271 0.023963 0.031018 0.078331 0.089724 0.106085 ik = 2 0.037109 0.049893 0.056536 0.105944 0.107258 0.137175 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.03200 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02500 36 3 4 11 betar_dot_Psi 0.02200 10 4 5 16 evolve_WFs_in_subspace 0.01500 2 5 6 26 m_Force_term_drv_of_flmt 0.01500 1 6 7 10 modified_gram_schmidt 0.01300 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00400 2 9 10 23 m_CD_hardpart 0.00100 1 10 11 28 m_Force_term_Elocal_and_Epc 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.302505 0.750000 0.270380 4.2878 5.4026 12.0405 1 1 1 !** 2 0.591677 0.750000 0.238795 8.4076 5.4026 10.6271 1 1 1 !** 3 0.268429 0.250000 0.208918 3.8070 1.8009 9.3028 1 1 1 !** 4 0.736302 0.250000 0.205201 10.4693 1.8009 9.1273 1 1 1 !** 5 0.005125 0.250000 0.153768 0.0618 1.8009 6.8511 1 1 1 !** 6 0.491380 0.250000 0.138898 6.9867 1.8009 6.1783 1 1 1 !** 7 0.000445 0.750000 0.094382 -0.0005 5.4026 4.2052 1 1 1 !** 8 0.501256 0.750000 0.081129 7.1315 5.4026 3.6041 1 1 1 !** 9 0.236777 0.750000 0.029115 3.3694 5.4026 1.2922 1 1 1 !** 10 0.764218 0.750000 0.029091 10.8795 5.4026 1.2800 1 1 1 !** 11 0.697495 0.250000 0.729620 9.8788 1.8009 32.4938 1 1 1 !** 12 0.408323 0.250000 0.761205 5.7590 1.8009 33.9073 1 1 1 !** 13 0.731571 0.750000 0.791082 10.3595 5.4026 35.2316 1 1 1 !** 14 0.263698 0.750000 0.794799 3.6972 5.4026 35.4071 1 1 1 !** 15 -0.005125 0.750000 0.846232 -0.1342 5.4026 37.7045 1 1 1 !** 16 0.508620 0.750000 0.861102 7.1799 5.4026 38.3561 1 1 1 !** 17 -0.000445 0.250000 0.905618 -0.0719 1.8009 40.3503 1 1 1 !** 18 0.498744 0.250000 0.918871 7.0351 1.8009 40.9302 1 1 1 !** 19 0.763223 0.250000 0.970885 10.7972 1.8009 43.2421 1 1 1 !** 20 0.235782 0.250000 0.970909 3.2870 1.8009 43.2544 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2389436320 -0.0000000000 -0.0211932633 b_vector -0.0000000000 7.2035094326 -0.0000000000 c_vector -0.0723966464 0.0000000000 44.5555384909 -- stress tensor obtained from iteration_unit_cell 316 -- 0.0000009389 -0.0000000000 0.0000005327 -0.0000000000 -0.0000009123 -0.0000000000 0.0000005327 -0.0000000000 -0.0000017803 -- current cps and pos -- 4.2877730025 5.4026320745 12.0405324013 0.3025047185 0.7500000000 0.2703803808 8.4075705275 5.4026320745 10.6270847775 0.5916772113 0.7500000000 0.2387946529 3.8070253871 1.8008773582 9.3027595726 0.2684293470 0.2500000000 0.2089178760 10.4693135494 1.8008773582 9.1272564420 0.7363024756 0.2500000000 0.2052014498 0.0618374366 1.8008773582 6.8510857378 0.0051246561 0.2500000000 0.1537675130 6.9866715036 1.8008773582 6.1782779118 0.4913796600 0.2500000000 0.1388983740 -0.0004996415 5.4026320745 4.2052135576 0.0004447851 0.7500000000 0.0943815994 7.1314894437 5.4026320745 3.6041092574 0.5012564888 0.7500000000 0.0811286911 3.3693506978 5.4026320745 1.2922077715 0.2367772919 0.7500000000 0.0291148059 10.8795444672 5.4026320745 1.2799816061 0.7642175473 0.7500000000 0.0290912850 9.8787739831 1.8008773582 32.4938128263 0.6974952815 0.2500000000 0.7296196192 5.7589764581 1.8008773582 33.9072604501 0.4083227887 0.2500000000 0.7612053471 10.3595215986 5.4026320745 35.2315856550 0.7315706530 0.7500000000 0.7910821240 3.6972334362 5.4026320745 35.4070887856 0.2636975244 0.7500000000 0.7947985502 -0.1342340831 5.4026320745 37.7044527531 -0.0051246561 0.7500000000 0.8462324870 7.1798754820 5.4026320745 38.3560673158 0.5086203400 0.7500000000 0.8611016260 -0.0718970049 1.8008773582 40.3503249333 -0.0004447851 0.2500000000 0.9056184006 7.0350575419 1.8008773582 40.9302359702 0.4987435112 0.2500000000 0.9188713089 10.7971962878 1.8008773582 43.2421374561 0.7632227081 0.2500000000 0.9708851941 3.2870025184 1.8008773582 43.2543636215 0.2357824527 0.2500000000 0.9709087150 -- max. stress : 0.0000017803 -- -- force acting on the unit cell -- a_vector 0.0000133573 0.0000000000 0.0000076223 b_vector -0.0000000000 -0.0000065721 0.0000000000 c_vector 0.0000236651 -0.0000000000 -0.0000793595 !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0021357800 -0.0000000000 -0.0000812697 b_vector 0.0000000000 0.0006386227 -0.0000000000 c_vector -0.0002763937 -0.0000000000 -0.0073286844 max: 0.0073286844 -- new lattice -- a_vector 14.2410794121 -0.0000000000 -0.0212745330 b_vector -0.0000000000 7.2041480553 -0.0000000000 c_vector -0.0726730401 0.0000000000 44.5482098066 -- new cps and pos -- 4.2883443546 5.4031110415 12.0385262844 0.3025047185 0.7500000000 0.2703803808 8.4087682186 5.4031110415 10.6252866415 0.5916772113 0.7500000000 0.2387946529 3.8075409495 1.8010370138 9.3012066643 0.2684293470 0.2500000000 0.2089178760 10.4708294132 1.8010370138 9.1256927462 0.7363024756 0.2500000000 0.2052014498 0.0618058814 1.8010370138 6.8499584078 0.0051246561 0.2500000000 0.1537675130 6.9876825918 1.8010370138 6.1772200352 0.4913796600 0.2500000000 0.1388983740 -0.0005247780 5.4031110415 4.2045218285 0.0004447851 0.7500000000 0.0943815994 7.1325375938 5.4031110415 3.6034739539 0.5012564888 0.7500000000 0.0811286911 3.3698483549 5.4031110415 1.2919751555 0.2367772919 0.7500000000 0.0291148059 10.8811686271 5.4031110415 1.2797062975 0.7642175473 0.7500000000 0.0290912850 9.8800620173 1.8010370138 32.4884089892 0.6974952815 0.2500000000 0.7296196192 5.7596381534 1.8010370138 33.9016486321 0.4083227887 0.2500000000 0.7612053471 10.3608654224 5.4031110415 35.2257286093 0.7315706530 0.7500000000 0.7910821240 3.6975769588 5.4031110415 35.4012425273 0.2636975244 0.7500000000 0.7947985502 -0.1344789215 5.4031110415 37.6982513988 -0.0051246561 0.7500000000 0.8462324870 7.1807237801 5.4031110415 38.3497152384 0.5086203400 0.7500000000 0.8611016260 -0.0721482621 1.8010370138 40.3436879781 -0.0004447851 0.2500000000 0.9056184006 7.0358687781 1.8010370138 40.9234613197 0.4987435112 0.2500000000 0.9188713089 10.7985580171 1.8010370138 43.2349601181 0.7632227081 0.2500000000 0.9708851941 3.2872377448 1.8010370138 43.2472289760 0.2357824527 0.2500000000 0.9709087150 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4412 0.0000 0.0002 14.2411 -0.0000 -0.0727 0.0000 0.8722 0.0000 -0.0000 7.2041 0.0000 0.0007 -0.0000 0.1410 -0.0213 -0.0000 44.5482 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.24110 a2= 7.20415 a3= 44.54827 a.u. a = 90.00000 b = 90.17906 g = 90.00000 deg. axis angle 19.64502 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4412 0.0000 0.0002 14.2411 -0.0000 -0.0727 0.0000 0.8722 0.0000 -0.0000 7.2041 0.0000 0.0007 -0.0000 0.1410 -0.0213 -0.0000 44.5482 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.288344355 5.403111041 12.038526284 0.000000000 2 8.408768219 5.403111041 10.625286641 0.000000000 3 3.807540950 1.801037014 9.301206664 0.000000000 4 10.470829413 1.801037014 9.125692746 0.000000000 5 0.061805881 1.801037014 6.849958408 0.000000000 6 6.987682592 1.801037014 6.177220035 0.000000000 7 -0.000524778 5.403111041 4.204521829 0.000000000 8 7.132537594 5.403111041 3.603473954 0.000000000 9 3.369848355 5.403111041 1.291975156 0.000000000 10 10.881168627 5.403111041 1.279706298 0.000000000 11 9.880062017 1.801037014 32.488408989 0.000000000 12 5.759638153 1.801037014 33.901648632 0.000000000 13 10.360865422 5.403111041 35.225728609 0.000000000 14 3.697576959 5.403111041 35.401242527 0.000000000 15 -0.134478922 5.403111041 37.698251399 0.000000000 16 7.180723780 5.403111041 38.349715238 0.000000000 17 -0.072148262 1.801037014 40.343687978 0.000000000 18 7.035868778 1.801037014 40.923461320 0.000000000 19 10.798558017 1.801037014 43.234960118 0.000000000 20 3.287237745 1.801037014 43.247228976 0.000000000 === Symmetrized internal coordinates === 1 0.302504719 0.750000000 0.270380381 2 0.591677211 0.750000000 0.238794653 3 0.268429347 0.250000000 0.208917876 4 0.736302476 0.250000000 0.205201450 5 0.005124656 0.250000000 0.153767513 6 0.491379660 0.250000000 0.138898374 7 0.000444785 0.750000000 0.094381599 8 0.501256489 0.750000000 0.081128691 9 0.236777292 0.750000000 0.029114806 10 0.764217547 0.750000000 0.029091285 11 0.697495281 0.250000000 0.729619619 12 0.408322789 0.250000000 0.761205347 13 0.731570653 0.750000000 0.791082124 14 0.263697524 0.750000000 0.794798550 15 -0.005124656 0.750000000 0.846232487 16 0.508620340 0.750000000 0.861101626 17 -0.000444785 0.250000000 0.905618401 18 0.498743511 0.250000000 0.918871309 19 0.763222708 0.250000000 0.970885194 20 0.235782453 0.250000000 0.970908715 === Lattice parameters === a ,b ,c = 14.24109530 7.20414806 44.54826908 Bohr alpha,beta,gamma = 90.00000000 90.17906174 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 3.6021 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 3.6021 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 -0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 57 KNXP,KNYP,KNZP = 19 10 57 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 57 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 4961 39495 39495 !pwBS kgp_reduced = 39495 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 39495 !kgp = 39495 !kgp_reduced = 39495 !|| ista_kngp, iend_kngp = 1, 1975, mp_kngp = 1975, kngp = 39495 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 768 n_rGpv = 19 10 57 mmdim = 38 20 114 !pwBS: g_list size = 38 20 114 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 257310080 247038144 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 270409152 270426624 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3271 0.0703 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1090 0.0703 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 4965 4965 6159 !# JJT(=sum(iba)) = 9886 MEAN GRV = 3.99972996 !# pwbs kg_gamma = 0 ! iba( 1) = 4921, nbase( 4921, 1) = 6159 ! iba( 2) = 4965, nbase( 4965, 2) = 5597 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 1975, mp_kgpm = 1975, kgpm = 39495 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4921 <> !|| ik = 2 iba( 2) = 4965 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002089079861 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2089079861D-02 alf = 2.166667 aamin = 13.000000 ! kg = 39495 newldg = 13139 Ewald sum = 0.180165807097D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.83300 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 15 m_ES_Vnonlocal_W 0.03200 8 3 4 13 m_ES_WF_in_Rspace(1) 0.03000 42 4 5 11 betar_dot_Psi 0.02800 12 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 10 modified_gram_schmidt 0.01500 4 7 8 16 evolve_WFs_in_subspace 0.01500 2 8 9 26 m_Force_term_drv_of_flmt 0.01500 1 9 10 4 m_PP_local_part 0.01300 1 10 11 12 energy_eigen_values 0.00900 4 11 12 22 m_CD_softpart 0.00700 1 12 13 23 m_CD_hardpart 0.00100 1 13 14 14 m_ES_sort_eigen_values 0.00100 1 14 15 28 m_Force_term_Elocal_and_Epc 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 11744 317 1 1 ---- TOTAL ENERGY FOR 11744 -TH ITER= -48.305624881157 edel = 0.302996D+02 : SOLVER = SUBMAT + PKOSUGI KI= 52.274734086629 HA= 195.094779139478 XC= -21.971100058072 LO= -471.309117851500 NL= 17.439272705588 EW= 180.165807096721 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1070, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines (11744) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06100 23.74 6 1 2 17 decide_correction_vector 0.05400 21.01 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 17.12 54 3 4 20 prepare_Hloc_phi 0.04000 15.56 6 4 5 15 m_ES_Vnonlocal_W 0.03400 13.23 8 5 6 8 m_XC_cal_potential 0.02300 8.95 2 6 7 11 betar_dot_Psi 0.02000 7.78 10 7 8 16 evolve_WFs_in_subspace 0.01600 6.23 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.67 6 9 10 22 m_CD_softpart 0.00800 3.11 1 10 Total cputime of ( 11744 )-th iteration 0.25700 / 2545.391 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11745 317 1 2 ---- TOTAL ENERGY FOR 11745 -TH ITER= -76.180339467485 edel = -0.278747D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.788023242386 HA= 270.749194609223 XC= -24.253672031943 LO= -556.321892101292 NL= 20.692199717420 EW= 180.165807096721 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 125, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11746 317 1 3 ---- TOTAL ENERGY FOR 11746 -TH ITER= -77.727631453352 edel = -0.154729D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.691727265284 HA= 273.050072603449 XC= -24.382080342341 LO= -557.877814490061 NL= 19.624656413596 EW= 180.165807096721 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11747 317 1 4 ---- TOTAL ENERGY FOR 11747 -TH ITER= -78.159799464787 edel = -0.432168D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.214874536984 HA= 270.741363662977 XC= -24.271532404394 LO= -554.904263887014 NL= 18.893951529939 EW= 180.165807096721 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11748 317 1 5 ---- TOTAL ENERGY FOR 11748 -TH ITER= -78.432204617909 edel = -0.272405D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.334478606877 HA= 266.201979561465 XC= -23.961735430655 LO= -548.826771815892 NL= 17.654037363576 EW= 180.165807096721 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11749 317 1 6 ---- TOTAL ENERGY FOR 11749 -TH ITER= -78.465926410323 edel = -0.337218D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.348283452642 HA= 265.534038250065 XC= -23.964756114278 LO= -548.171722808406 NL= 17.622423712934 EW= 180.165807096721 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11750 317 1 7 ---- TOTAL ENERGY FOR 11750 -TH ITER= -78.520826335567 edel = -0.548999D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.282092218737 HA= 263.562340019315 XC= -23.941426748221 LO= -546.058270369000 NL= 17.468631446882 EW= 180.165807096721 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11751 317 1 8 ---- TOTAL ENERGY FOR 11751 -TH ITER= -78.550236576999 edel = -0.294102D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.209416160202 HA= 262.161504384422 XC= -23.915440373158 LO= -544.583501811204 NL= 17.411977966019 EW= 180.165807096721 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 213, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11752 317 1 9 ---- TOTAL ENERGY FOR 11752 -TH ITER= -78.588872002760 edel = -0.386354D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.157244956144 HA= 259.425849812366 XC= -23.895190650517 LO= -541.861325869937 NL= 17.418742652463 EW= 180.165807096721 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1882, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11753 317 1 10 ---- TOTAL ENERGY FOR 11753 -TH ITER= -78.598341753427 edel = -0.946975D-02 : SOLVER = SUBMAT + PKOSUGI KI= 30.133258353352 HA= 258.199783817473 XC= -23.885914188802 LO= -540.626725493900 NL= 17.415448661730 EW= 180.165807096721 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3014, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11754 317 1 11 ---- TOTAL ENERGY FOR 11754 -TH ITER= -78.601095538789 edel = -0.275379D-02 : SOLVER = SUBMAT + RMM3 KI= 30.104288843718 HA= 257.724370370524 XC= -23.873613427956 LO= -540.123066990408 NL= 17.401118568613 EW= 180.165807096721 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3166, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines (11754) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03200 20.38 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02500 15.92 36 2 3 11 betar_dot_Psi 0.02400 15.29 10 3 4 8 m_XC_cal_potential 0.02400 15.29 2 4 5 16 evolve_WFs_in_subspace 0.01600 10.19 2 5 6 10 modified_gram_schmidt 0.01100 7.01 2 6 7 22 m_CD_softpart 0.00700 4.46 1 7 8 12 energy_eigen_values 0.00400 2.55 2 8 9 23 m_CD_hardpart 0.00100 0.64 1 9 10 25 m_CD_mix_pulay 0.00100 0.64 1 10 Total cputime of ( 11754 )-th iteration 0.15700 / 2547.877 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11755 317 1 12 ---- TOTAL ENERGY FOR 11755 -TH ITER= -78.603204133329 edel = -0.210859D-02 : SOLVER = SUBMAT + RMM3 KI= 30.092553209308 HA= 257.286011870919 XC= -23.868364479203 LO= -539.677794919804 NL= 17.398583088730 EW= 180.165807096721 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4019, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11756 317 1 13 ---- TOTAL ENERGY FOR 11756 -TH ITER= -78.604716504635 edel = -0.151237D-02 : SOLVER = SUBMAT + RMM3 KI= 30.066744737009 HA= 256.655375433456 XC= -23.857469748009 LO= -539.018805638242 NL= 17.383631614430 EW= 180.165807096721 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2736, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11757 317 1 14 ---- TOTAL ENERGY FOR 11757 -TH ITER= -78.605129197778 edel = -0.412693D-03 : SOLVER = SUBMAT + RMM3 KI= 30.053808905820 HA= 256.445926428563 XC= -23.852864328460 LO= -538.792423741138 NL= 17.374616440715 EW= 180.165807096721 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11758 317 1 15 ---- TOTAL ENERGY FOR 11758 -TH ITER= -78.605197141062 edel = -0.679433D-04 : SOLVER = SUBMAT + RMM3 KI= 30.042744137840 HA= 256.382803068463 XC= -23.849271227870 LO= -538.716932190151 NL= 17.369651973936 EW= 180.165807096721 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11759 317 1 16 ---- TOTAL ENERGY FOR 11759 -TH ITER= -78.605234733038 edel = -0.375920D-04 : SOLVER = SUBMAT + RMM3 KI= 30.038890127367 HA= 256.325745202675 XC= -23.847779269687 LO= -538.655537693495 NL= 17.367639803382 EW= 180.165807096721 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11760 317 1 17 ---- TOTAL ENERGY FOR 11760 -TH ITER= -78.605251352471 edel = -0.166194D-04 : SOLVER = SUBMAT + RMM3 KI= 30.040712006590 HA= 256.354721959441 XC= -23.848409548662 LO= -538.686916686054 NL= 17.368833819493 EW= 180.165807096721 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11761 317 1 18 ---- TOTAL ENERGY FOR 11761 -TH ITER= -78.605255137290 edel = -0.378482D-05 : SOLVER = SUBMAT + RMM3 KI= 30.040926288506 HA= 256.323851475938 XC= -23.848420113806 LO= -538.656954233236 NL= 17.369534348587 EW= 180.165807096721 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11762 317 1 19 ---- TOTAL ENERGY FOR 11762 -TH ITER= -78.605256229096 edel = -0.109181D-05 : SOLVER = SUBMAT + RMM3 KI= 30.041078053781 HA= 256.321577657165 XC= -23.848469411148 LO= -538.655011033853 NL= 17.369761408238 EW= 180.165807096721 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11763 317 1 20 ---- TOTAL ENERGY FOR 11763 -TH ITER= -78.605257119732 edel = -0.890635D-06 : SOLVER = SUBMAT + RMM3 KI= 30.041002503659 HA= 256.325408363145 XC= -23.848430665525 LO= -538.658768671565 NL= 17.369724253833 EW= 180.165807096721 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11764 317 1 21 ---- TOTAL ENERGY FOR 11764 -TH ITER= -78.605257532998 edel = -0.413266D-06 : SOLVER = SUBMAT + RMM3 KI= 30.040914114880 HA= 256.333438982635 XC= -23.848403011949 LO= -538.666649538172 NL= 17.369634822888 EW= 180.165807096721 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11765 317 1 22 ---- TOTAL ENERGY FOR 11765 -TH ITER= -78.605257718017 edel = -0.185019D-06 : SOLVER = SUBMAT + RMM3 KI= 30.040815467940 HA= 256.333488940779 XC= -23.848362674583 LO= -538.666566404094 NL= 17.369559855220 EW= 180.165807096721 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11766 317 1 23 ---- TOTAL ENERGY FOR 11766 -TH ITER= -78.605257812022 edel = -0.940049D-07 : SOLVER = SUBMAT + RMM3 KI= 30.040742030356 HA= 256.331219586600 XC= -23.848337720394 LO= -538.664225468086 NL= 17.369536662781 EW= 180.165807096721 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11767 317 1 24 ---- TOTAL ENERGY FOR 11767 -TH ITER= -78.605257851742 edel = -0.397204D-07 : SOLVER = SUBMAT + RMM3 KI= 30.040725383855 HA= 256.331389394619 XC= -23.848330769628 LO= -538.664388573652 NL= 17.369539616342 EW= 180.165807096721 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11768 317 1 25 ---- TOTAL ENERGY FOR 11768 -TH ITER= -78.605257874046 edel = -0.223037D-07 : SOLVER = SUBMAT + RMM3 KI= 30.040726417382 HA= 256.330718539536 XC= -23.848330472442 LO= -538.663727899118 NL= 17.369548443875 EW= 180.165807096721 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11769 317 1 26 ---- TOTAL ENERGY FOR 11769 -TH ITER= -78.605257887695 edel = -0.136488D-07 : SOLVER = SUBMAT + RMM3 KI= 30.040732141569 HA= 256.330678157000 XC= -23.848332428982 LO= -538.663695577144 NL= 17.369552723141 EW= 180.165807096721 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11770 317 1 27 ---- TOTAL ENERGY FOR 11770 -TH ITER= -78.605257892588 edel = -0.489287D-08 : SOLVER = SUBMAT + RMM3 KI= 30.040719242634 HA= 256.330280036882 XC= -23.848327437945 LO= -538.663279730519 NL= 17.369542899640 EW= 180.165807096721 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11771 317 1 28 ---- TOTAL ENERGY FOR 11771 -TH ITER= -78.605257895300 edel = -0.271261D-08 : SOLVER = SUBMAT + RMM3 KI= 30.040714075186 HA= 256.330325378244 XC= -23.848325427213 LO= -538.663318404486 NL= 17.369539386248 EW= 180.165807096721 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11772 317 1 29 ---- TOTAL ENERGY FOR 11772 -TH ITER= -78.605257896756 edel = -0.145550D-08 : SOLVER = SUBMAT + RMM3 KI= 30.040719178182 HA= 256.330372804899 XC= -23.848327150616 LO= -538.663372889802 NL= 17.369543063860 EW= 180.165807096721 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1456D-08 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.895693469841D-03 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 11772 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.288344 5.403111 12.038526 0.000245 0.000000 0.000861 0.000896 !forc 2 11 9.880062 1.801037 32.488409 -0.000245 0.000000 -0.000861 0.000896 !forc 3 2 8.408768 5.403111 10.625287 -0.000029 0.000000 0.000863 0.000863 !forc 4 12 5.759638 1.801037 33.901649 0.000029 0.000000 -0.000863 0.000863 !forc 5 4 10.470829 1.801037 9.125693 -0.000151 0.000000 0.000844 0.000858 !forc 6 14 3.697577 5.403111 35.401243 0.000151 0.000000 -0.000844 0.000858 !forc 7 13 10.360865 5.403111 35.225729 0.000008 0.000000 -0.000706 0.000706 !forc 8 3 3.807541 1.801037 9.301207 -0.000008 0.000000 0.000706 0.000706 !forc 9 5 0.061806 1.801037 6.849958 -0.000077 0.000000 0.000633 0.000637 !forc 10 15 -0.134479 5.403111 37.698251 0.000077 0.000000 -0.000633 0.000637 STRESS TENSOR KI 0.0043540357 -0.0000000000 0.0000099089 -0.0000000000 0.0043666018 0.0000000000 0.0000099089 0.0000000000 0.0044251190 STRESS TENSOR G1 -0.0004320054 0.0000000000 -0.0000046315 0.0000000000 -0.0004302861 -0.0000000000 -0.0000046315 -0.0000000000 -0.0004423520 STRESS TENSOR G2 0.0003061394 -0.0000000000 0.0000030693 -0.0000000000 0.0003060525 0.0000000000 0.0000030693 0.0000000000 0.0003123736 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014727308 0.0000000000 0.0000000000 0.0000000000 -0.0014727308 -0.0000000000 0.0000000000 -0.0000000000 -0.0014727308 STRESS TENSOR XC -0.0015985968 0.0000000000 -0.0000015622 0.0000000000 -0.0015969645 -0.0000000000 -0.0000015622 -0.0000000000 -0.0016027092 STRESS TENSOR LO -0.1133165008 0.0000000000 0.0010509182 0.0000000000 -0.1152883939 -0.0000000000 0.0010509182 -0.0000000000 0.1087869856 STRESS TENSOR HA 0.0545342316 -0.0000000000 -0.0003393479 -0.0000000000 0.0553581545 0.0000000000 -0.0003393479 0.0000000000 -0.0538076006 STRESS TENSOR NL 0.0053305151 -0.0000000000 -0.0000537855 -0.0000000000 0.0053337269 0.0000000000 -0.0000537855 0.0000000000 0.0052990829 STRESS TENSOR EW 0.0506968003 -0.0000000000 -0.0006655076 -0.0000000000 0.0518257338 0.0000000000 -0.0006655076 0.0000000000 -0.0631024418 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000004851 0.0000000000 0.0000006239 0.0000000000 -0.0000011414 0.0000000000 0.0000006239 0.0000000000 -0.0000015641 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000004851 0.0000000000 0.0000006239 0.0000000000 -0.0000011414 0.0000000000 0.0000006239 0.0000000000 -0.0000015641 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.28834435 5.40311104 12.03852628 0.3025047 0.7500000 0.2703804 !ion 2 8.40876822 5.40311104 10.62528664 0.5916772 0.7500000 0.2387947 !ion 3 3.80754095 1.80103701 9.30120666 0.2684293 0.2500000 0.2089179 !ion 4 10.47082941 1.80103701 9.12569275 0.7363025 0.2500000 0.2052014 !ion 5 0.06180588 1.80103701 6.84995841 0.0051247 0.2500000 0.1537675 !ion 6 6.98768259 1.80103701 6.17722004 0.4913797 0.2500000 0.1388984 !ion 7 -0.00052478 5.40311104 4.20452183 0.0004448 0.7500000 0.0943816 !ion 8 7.13253759 5.40311104 3.60347395 0.5012565 0.7500000 0.0811287 !ion 9 3.36984835 5.40311104 1.29197516 0.2367773 0.7500000 0.0291148 !ion 10 10.88116863 5.40311104 1.27970630 0.7642175 0.7500000 0.0290913 !ion 11 9.88006202 1.80103701 32.48840899 0.6974953 0.2500000 0.7296196 !ion 12 5.75963815 1.80103701 33.90164863 0.4083228 0.2500000 0.7612053 !ion 13 10.36086542 5.40311104 35.22572861 0.7315707 0.7500000 0.7910821 !ion 14 3.69757696 5.40311104 35.40124253 0.2636975 0.7500000 0.7947986 !ion 15 -0.13447892 5.40311104 37.69825140 -0.0051247 0.7500000 0.8462325 !ion 16 7.18072378 5.40311104 38.34971524 0.5086203 0.7500000 0.8611016 !ion 17 -0.07214826 1.80103701 40.34368798 -0.0004448 0.2500000 0.9056184 !ion 18 7.03586878 1.80103701 40.92346132 0.4987435 0.2500000 0.9188713 !ion 19 10.79855802 1.80103701 43.23496012 0.7632227 0.2500000 0.9708852 !ion 20 3.28723774 1.80103701 43.24722898 0.2357825 0.2500000 0.9709087 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.06092005 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.013250 0.023976 0.031035 0.078323 0.089721 0.106092 ik = 2 0.037105 0.049910 0.056549 0.105928 0.107236 0.137180 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 13 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07500 3 1 2 15 m_ES_Vnonlocal_W 0.03300 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02600 36 3 4 11 betar_dot_Psi 0.02400 10 4 5 16 evolve_WFs_in_subspace 0.01500 2 5 6 26 m_Force_term_drv_of_flmt 0.01500 1 6 7 10 modified_gram_schmidt 0.01100 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00400 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 23 m_CD_hardpart 0.00100 1 11 12 28 m_Force_term_Elocal_and_Epc 0.00100 1 12 13 30 m_CD_wd_chgq 0.00100 1 13 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.302505 0.750000 0.270380 4.2883 5.4031 12.0385 1 1 1 !** 2 0.591677 0.750000 0.238795 8.4088 5.4031 10.6253 1 1 1 !** 3 0.268429 0.250000 0.208918 3.8075 1.8010 9.3012 1 1 1 !** 4 0.736302 0.250000 0.205201 10.4708 1.8010 9.1257 1 1 1 !** 5 0.005125 0.250000 0.153768 0.0618 1.8010 6.8500 1 1 1 !** 6 0.491380 0.250000 0.138898 6.9877 1.8010 6.1772 1 1 1 !** 7 0.000445 0.750000 0.094382 -0.0005 5.4031 4.2045 1 1 1 !** 8 0.501256 0.750000 0.081129 7.1325 5.4031 3.6035 1 1 1 !** 9 0.236777 0.750000 0.029115 3.3698 5.4031 1.2920 1 1 1 !** 10 0.764218 0.750000 0.029091 10.8812 5.4031 1.2797 1 1 1 !** 11 0.697495 0.250000 0.729620 9.8801 1.8010 32.4884 1 1 1 !** 12 0.408323 0.250000 0.761205 5.7596 1.8010 33.9016 1 1 1 !** 13 0.731571 0.750000 0.791082 10.3609 5.4031 35.2257 1 1 1 !** 14 0.263698 0.750000 0.794799 3.6976 5.4031 35.4012 1 1 1 !** 15 -0.005125 0.750000 0.846232 -0.1345 5.4031 37.6983 1 1 1 !** 16 0.508620 0.750000 0.861102 7.1807 5.4031 38.3497 1 1 1 !** 17 -0.000445 0.250000 0.905618 -0.0721 1.8010 40.3437 1 1 1 !** 18 0.498744 0.250000 0.918871 7.0359 1.8010 40.9235 1 1 1 !** 19 0.763223 0.250000 0.970885 10.7986 1.8010 43.2350 1 1 1 !** 20 0.235782 0.250000 0.970909 3.2872 1.8010 43.2472 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2410794121 -0.0000000000 -0.0212745330 b_vector -0.0000000000 7.2041480553 -0.0000000000 c_vector -0.0726730401 0.0000000000 44.5482098066 -- stress tensor obtained from iteration_unit_cell 317 -- 0.0000004851 0.0000000000 0.0000006239 0.0000000000 -0.0000011414 0.0000000000 0.0000006239 0.0000000000 -0.0000015641 -- current cps and pos -- 4.2883443546 5.4031110415 12.0385262844 0.3025047185 0.7500000000 0.2703803808 8.4087682186 5.4031110415 10.6252866415 0.5916772113 0.7500000000 0.2387946529 3.8075409495 1.8010370138 9.3012066643 0.2684293470 0.2500000000 0.2089178760 10.4708294132 1.8010370138 9.1256927462 0.7363024756 0.2500000000 0.2052014498 0.0618058814 1.8010370138 6.8499584078 0.0051246561 0.2500000000 0.1537675130 6.9876825918 1.8010370138 6.1772200352 0.4913796600 0.2500000000 0.1388983740 -0.0005247780 5.4031110415 4.2045218285 0.0004447851 0.7500000000 0.0943815994 7.1325375938 5.4031110415 3.6034739539 0.5012564888 0.7500000000 0.0811286911 3.3698483549 5.4031110415 1.2919751555 0.2367772919 0.7500000000 0.0291148059 10.8811686271 5.4031110415 1.2797062975 0.7642175473 0.7500000000 0.0290912850 9.8800620173 1.8010370138 32.4884089892 0.6974952815 0.2500000000 0.7296196192 5.7596381534 1.8010370138 33.9016486321 0.4083227887 0.2500000000 0.7612053471 10.3608654224 5.4031110415 35.2257286093 0.7315706530 0.7500000000 0.7910821240 3.6975769588 5.4031110415 35.4012425273 0.2636975244 0.7500000000 0.7947985502 -0.1344789215 5.4031110415 37.6982513988 -0.0051246561 0.7500000000 0.8462324870 7.1807237801 5.4031110415 38.3497152384 0.5086203400 0.7500000000 0.8611016260 -0.0721482621 1.8010370138 40.3436879781 -0.0004447851 0.2500000000 0.9056184006 7.0358687781 1.8010370138 40.9234613197 0.4987435112 0.2500000000 0.9188713089 10.7985580171 1.8010370138 43.2349601181 0.7632227081 0.2500000000 0.9708851941 3.2872377448 1.8010370138 43.2472289760 0.2357824527 0.2500000000 0.9709087150 -- max. stress : 0.0000015641 -- -- force acting on the unit cell -- a_vector 0.0000068957 0.0000000000 0.0000089181 b_vector -0.0000000000 -0.0000082228 0.0000000000 c_vector 0.0000277578 -0.0000000000 -0.0000697251 !** WARNING dx dot dg is negative for history 5 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0008432130 -0.0000000000 -0.0000628213 b_vector 0.0000000000 0.0004363545 -0.0000000000 c_vector -0.0002112825 -0.0000000000 -0.0067094796 max: 0.0067094796 -- new lattice -- a_vector 14.2419226251 -0.0000000000 -0.0213373543 b_vector -0.0000000000 7.2045844098 -0.0000000000 c_vector -0.0728843226 0.0000000000 44.5415003270 -- new cps and pos -- 4.2885423039 5.4034383074 12.0366931690 0.3025047185 0.7500000000 0.2703803808 8.4092166754 5.4034383074 10.6236472837 0.5916772113 0.7500000000 0.2387946529 3.8077231519 1.8011461025 9.2997880710 0.2684293470 0.2500000000 0.2089178760 10.4714069175 1.8011461025 9.1242696958 0.7363024756 0.2500000000 0.2052014498 0.0617777142 1.8011461025 6.8489263858 0.0051246561 0.2500000000 0.1537675130 6.9880675828 1.8011461025 6.1762572303 0.4913796600 0.2500000000 0.1388983740 -0.0005443442 5.4034383074 4.2038885492 0.0004447851 0.7500000000 0.0943815994 7.1329431188 5.4034383074 3.6028981330 0.5012564888 0.7500000000 0.0811286911 3.3700418571 5.4034383074 1.2917649356 0.2367772919 0.7500000000 0.0291148059 10.8818068789 5.4034383074 1.2794631010 0.7642175473 0.7500000000 0.0290912850 9.8804959986 1.8011461025 32.4834698037 0.6974952815 0.2500000000 0.7296196192 5.7598216271 1.8011461025 33.8965156890 0.4083227887 0.2500000000 0.7612053471 10.3613151505 5.4034383074 35.2203749017 0.7315706530 0.7500000000 0.7910821240 3.6976313850 5.4034383074 35.3958932768 0.2636975244 0.7500000000 0.7947985502 -0.1346620368 5.4034383074 37.6925739411 -0.0051246561 0.7500000000 0.8462324870 7.1809707197 5.4034383074 38.3439057424 0.5086203400 0.7500000000 0.8611016260 -0.0723399785 1.8011461025 40.3376117778 -0.0004447851 0.2500000000 0.9056184006 7.0360951837 1.8011461025 40.9172648397 0.4987435112 0.2500000000 0.9188713089 10.7989964454 1.8011461025 43.2283980370 0.7632227081 0.2500000000 0.9708851941 3.2872314236 1.8011461025 43.2406998716 0.2357824527 0.2500000000 0.9709087150 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4412 0.0000 0.0002 14.2419 -0.0000 -0.0729 0.0000 0.8721 0.0000 -0.0000 7.2046 0.0000 0.0007 -0.0000 0.1411 -0.0213 -0.0000 44.5415 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.24194 a2= 7.20458 a3= 44.54156 a.u. a = 90.00000 b = 90.17960 g = 90.00000 deg. axis angle 19.64865 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4412 0.0000 0.0002 14.2419 -0.0000 -0.0729 0.0000 0.8721 0.0000 -0.0000 7.2046 0.0000 0.0007 -0.0000 0.1411 -0.0213 -0.0000 44.5415 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.288542304 5.403438307 12.036693169 0.000000000 2 8.409216675 5.403438307 10.623647284 0.000000000 3 3.807723152 1.801146102 9.299788071 0.000000000 4 10.471406918 1.801146102 9.124269696 0.000000000 5 0.061777714 1.801146102 6.848926386 0.000000000 6 6.988067583 1.801146102 6.176257230 0.000000000 7 -0.000544344 5.403438307 4.203888549 0.000000000 8 7.132943119 5.403438307 3.602898133 0.000000000 9 3.370041857 5.403438307 1.291764936 0.000000000 10 10.881806879 5.403438307 1.279463101 0.000000000 11 9.880495999 1.801146102 32.483469804 0.000000000 12 5.759821627 1.801146102 33.896515689 0.000000000 13 10.361315151 5.403438307 35.220374902 0.000000000 14 3.697631385 5.403438307 35.395893277 0.000000000 15 -0.134662037 5.403438307 37.692573941 0.000000000 16 7.180970720 5.403438307 38.343905742 0.000000000 17 -0.072339978 1.801146102 40.337611778 0.000000000 18 7.036095184 1.801146102 40.917264840 0.000000000 19 10.798996445 1.801146102 43.228398037 0.000000000 20 3.287231424 1.801146102 43.240699872 0.000000000 === Symmetrized internal coordinates === 1 0.302504719 0.750000000 0.270380381 2 0.591677211 0.750000000 0.238794653 3 0.268429347 0.250000000 0.208917876 4 0.736302476 0.250000000 0.205201450 5 0.005124656 0.250000000 0.153767513 6 0.491379660 0.250000000 0.138898374 7 0.000444785 0.750000000 0.094381599 8 0.501256489 0.750000000 0.081128691 9 0.236777292 0.750000000 0.029114806 10 0.764217547 0.750000000 0.029091285 11 0.697495281 0.250000000 0.729619619 12 0.408322789 0.250000000 0.761205347 13 0.731570653 0.750000000 0.791082124 14 0.263697524 0.750000000 0.794798550 15 -0.005124656 0.750000000 0.846232487 16 0.508620340 0.750000000 0.861101626 17 -0.000444785 0.250000000 0.905618401 18 0.498743511 0.250000000 0.918871309 19 0.763222708 0.250000000 0.970885194 20 0.235782453 0.250000000 0.970908715 === Lattice parameters === a ,b ,c = 14.24193861 7.20458441 44.54155996 Bohr alpha,beta,gamma = 90.00000000 90.17959527 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 3.6023 0.0000 1.0000 0.0000 0.5000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 3.6023 -0.0000 -1.0000 -0.0000 0.5000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 57 KNXP,KNYP,KNZP = 19 10 57 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 57 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 4961 39495 39495 !pwBS kgp_reduced = 39495 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 39495 !kgp = 39495 !kgp_reduced = 39495 !|| ista_kngp, iend_kngp = 1, 1975, mp_kngp = 1975, kngp = 39495 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 768 n_rGpv = 19 10 57 mmdim = 38 20 114 !pwBS: g_list size = 38 20 114 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 270426816 270458624 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 266795200 270383360 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3270 0.0704 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1090 0.0704 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 4964 4964 6159 !# JJT(=sum(iba)) = 9886 MEAN GRV = 3.99994289 !# pwbs kg_gamma = 0 ! iba( 1) = 4922, nbase( 4922, 1) = 6159 ! iba( 2) = 4964, nbase( 4964, 2) = 5597 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 1975, mp_kgpm = 1975, kgpm = 39495 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4922 <> !|| ik = 2 iba( 2) = 4964 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002089144333 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2089144333D-02 alf = 2.166667 aamin = 13.000000 ! kg = 39495 newldg = 13139 Ewald sum = 0.180094282043D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 16 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.83500 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 15 m_ES_Vnonlocal_W 0.03300 8 3 4 13 m_ES_WF_in_Rspace(1) 0.03100 42 4 5 11 betar_dot_Psi 0.02800 12 5 6 2 m_PP_vanderbilt_type 0.01700 2 6 7 16 evolve_WFs_in_subspace 0.01500 2 7 8 26 m_Force_term_drv_of_flmt 0.01500 1 8 9 10 modified_gram_schmidt 0.01400 4 9 10 4 m_PP_local_part 0.01300 1 10 11 12 energy_eigen_values 0.01000 4 11 12 22 m_CD_softpart 0.00700 1 12 13 25 m_CD_mix_pulay 0.00100 1 13 14 23 m_CD_hardpart 0.00100 1 14 15 28 m_Force_term_Elocal_and_Epc 0.00100 1 15 16 30 m_CD_wd_chgq 0.00100 1 16 <> ---- iteration(total, unitcell, ionic, elelctronic) = 11773 318 1 1 ---- TOTAL ENERGY FOR 11773 -TH ITER= -50.160223566697 edel = 0.284450D+02 : SOLVER = SUBMAT + PKOSUGI KI= 50.743474010828 HA= 197.821844645611 XC= -22.024717372343 LO= -474.537123502725 NL= 17.742016609123 EW= 180.094282042809 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 650, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines (11773) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06400 24.71 6 1 2 17 decide_correction_vector 0.05600 21.62 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 16.60 54 3 4 20 prepare_Hloc_phi 0.03800 14.67 6 4 5 15 m_ES_Vnonlocal_W 0.03400 13.13 8 5 6 8 m_XC_cal_potential 0.02400 9.27 2 6 7 11 betar_dot_Psi 0.02300 8.88 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.79 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01300 5.02 6 9 10 22 m_CD_softpart 0.00800 3.09 1 10 Total cputime of ( 11773 )-th iteration 0.25900 / 2552.006 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11774 318 1 2 ---- TOTAL ENERGY FOR 11774 -TH ITER= -76.190012660795 edel = -0.260298D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.735621295046 HA= 271.506310704923 XC= -24.257482164324 LO= -556.984850405352 NL= 20.716105866104 EW= 180.094282042809 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11775 318 1 3 ---- TOTAL ENERGY FOR 11775 -TH ITER= -77.745113084152 edel = -0.155510D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.642752783435 HA= 273.351734250591 XC= -24.376064329968 LO= -558.091586814829 NL= 19.633768983810 EW= 180.094282042809 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11776 318 1 4 ---- TOTAL ENERGY FOR 11776 -TH ITER= -78.152617073370 edel = -0.407504D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.201289012625 HA= 270.977613398383 XC= -24.271180431807 LO= -555.041277140790 NL= 18.886656045410 EW= 180.094282042809 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11777 318 1 5 ---- TOTAL ENERGY FOR 11777 -TH ITER= -78.446046455616 edel = -0.293429D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.308466625300 HA= 265.777917360866 XC= -23.952881280991 LO= -548.293034841251 NL= 17.619203637650 EW= 180.094282042809 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11778 318 1 6 ---- TOTAL ENERGY FOR 11778 -TH ITER= -78.472999655660 edel = -0.269532D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.343398198459 HA= 265.243750035725 XC= -23.962964314119 LO= -547.806704430769 NL= 17.615238812235 EW= 180.094282042809 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11779 318 1 7 ---- TOTAL ENERGY FOR 11779 -TH ITER= -78.519183935396 edel = -0.461843D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.292317121090 HA= 263.566778809534 XC= -23.944959830601 LO= -546.005528320913 NL= 17.477926242685 EW= 180.094282042809 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11780 318 1 8 ---- TOTAL ENERGY FOR 11780 -TH ITER= -78.521328670925 edel = -0.214474D-02 : SOLVER = SUBMAT + PKOSUGI KI= 30.296385091605 HA= 263.479129585911 XC= -23.945838065149 LO= -545.922545235604 NL= 17.477257909503 EW= 180.094282042809 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11781 318 1 9 ---- TOTAL ENERGY FOR 11781 -TH ITER= -78.523408053859 edel = -0.207938D-02 : SOLVER = SUBMAT + RMM3 KI= 30.296829288339 HA= 263.388362812678 XC= -23.945497451399 LO= -545.830625163664 NL= 17.473240417379 EW= 180.094282042809 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 856, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines (11781) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 20.89 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02700 17.09 36 2 3 8 m_XC_cal_potential 0.02400 15.19 2 3 4 11 betar_dot_Psi 0.02200 13.92 10 4 5 10 modified_gram_schmidt 0.01500 9.49 2 5 6 16 evolve_WFs_in_subspace 0.01500 9.49 2 6 7 22 m_CD_softpart 0.00700 4.43 1 7 8 12 energy_eigen_values 0.00500 3.16 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 11781 )-th iteration 0.15800 / 2553.965 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11782 318 1 10 ---- TOTAL ENERGY FOR 11782 -TH ITER= -78.589227208649 edel = -0.658192D-01 : SOLVER = SUBMAT + RMM3 KI= 30.165951776766 HA= 259.251279251164 XC= -23.897547267341 LO= -541.607015885623 NL= 17.403822873576 EW= 180.094282042809 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1828, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11783 318 1 11 ---- TOTAL ENERGY FOR 11783 -TH ITER= -78.599895464876 edel = -0.106683D-01 : SOLVER = SUBMAT + RMM3 KI= 30.108750366888 HA= 257.512635756808 XC= -23.875843802852 LO= -539.838370680786 NL= 17.398650852258 EW= 180.094282042809 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 53, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11784 318 1 12 ---- TOTAL ENERGY FOR 11784 -TH ITER= -78.592484972773 edel = 0.741049D-02 : SOLVER = SUBMAT + RMM3 KI= 30.139032898822 HA= 259.040014297231 XC= -23.885774755719 LO= -541.404582914718 NL= 17.424543458801 EW= 180.094282042809 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2073, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11785 318 1 13 ---- TOTAL ENERGY FOR 11785 -TH ITER= -78.592584283577 edel = -0.993108D-04 : SOLVER = SUBMAT + RMM3 KI= 30.133274811143 HA= 259.038506924091 XC= -23.882814435439 LO= -541.396287599753 NL= 17.420453973572 EW= 180.094282042809 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3928, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11786 318 1 14 ---- TOTAL ENERGY FOR 11786 -TH ITER= -78.601435934693 edel = -0.885165D-02 : SOLVER = SUBMAT + RMM3 KI= 30.084201696731 HA= 257.604149664144 XC= -23.863949388531 LO= -539.916032182680 NL= 17.395912232834 EW= 180.094282042809 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3890, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11787 318 1 15 ---- TOTAL ENERGY FOR 11787 -TH ITER= -78.602021137694 edel = -0.585203D-03 : SOLVER = SUBMAT + RMM3 KI= 30.063651443509 HA= 257.389618615705 XC= -23.856144212737 LO= -539.669608685804 NL= 17.376179658825 EW= 180.094282042809 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1735, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11788 318 1 16 ---- TOTAL ENERGY FOR 11788 -TH ITER= -78.603490290851 edel = -0.146915D-02 : SOLVER = SUBMAT + RMM3 KI= 30.057707490878 HA= 257.197480151954 XC= -23.854669302954 LO= -539.471900502794 NL= 17.373609829256 EW= 180.094282042809 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 725, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11789 318 1 17 ---- TOTAL ENERGY FOR 11789 -TH ITER= -78.604587735725 edel = -0.109744D-02 : SOLVER = SUBMAT + RMM3 KI= 30.049277386991 HA= 256.804642758075 XC= -23.851431102450 LO= -539.072945701160 NL= 17.371586880010 EW= 180.094282042809 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11790 318 1 18 ---- TOTAL ENERGY FOR 11790 -TH ITER= -78.605088467176 edel = -0.500731D-03 : SOLVER = SUBMAT + RMM3 KI= 30.048378951985 HA= 256.518985600764 XC= -23.851233463522 LO= -538.788636653866 NL= 17.373135054654 EW= 180.094282042809 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11791 318 1 19 ---- TOTAL ENERGY FOR 11791 -TH ITER= -78.605227153716 edel = -0.138687D-03 : SOLVER = SUBMAT + RMM3 KI= 30.040379563398 HA= 256.239846401845 XC= -23.848171709363 LO= -538.500422036589 NL= 17.368858584185 EW= 180.094282042809 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11792 318 1 20 ---- TOTAL ENERGY FOR 11792 -TH ITER= -78.605246970521 edel = -0.198168D-04 : SOLVER = SUBMAT + RMM3 KI= 30.041642223727 HA= 256.279272449125 XC= -23.848697236729 LO= -538.541436122703 NL= 17.369689673250 EW= 180.094282042809 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11793 318 1 21 ---- TOTAL ENERGY FOR 11793 -TH ITER= -78.605253966765 edel = -0.699624D-05 : SOLVER = SUBMAT + RMM3 KI= 30.041270538711 HA= 256.272694714155 XC= -23.848510579146 LO= -538.534354165882 NL= 17.369363482589 EW= 180.094282042809 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11794 318 1 22 ---- TOTAL ENERGY FOR 11794 -TH ITER= -78.605255491862 edel = -0.152510D-05 : SOLVER = SUBMAT + RMM3 KI= 30.041278872063 HA= 256.251469639787 XC= -23.848546101147 LO= -538.513340610139 NL= 17.369600664766 EW= 180.094282042809 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11795 318 1 23 ---- TOTAL ENERGY FOR 11795 -TH ITER= -78.605256696119 edel = -0.120426D-05 : SOLVER = SUBMAT + RMM3 KI= 30.041238923011 HA= 256.256046684048 XC= -23.848531330435 LO= -538.518001899763 NL= 17.369708884211 EW= 180.094282042809 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11796 318 1 24 ---- TOTAL ENERGY FOR 11796 -TH ITER= -78.605256763352 edel = -0.672327D-07 : SOLVER = SUBMAT + RMM3 KI= 30.041064077691 HA= 256.247617921678 XC= -23.848459868924 LO= -538.509365693718 NL= 17.369604757112 EW= 180.094282042809 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11797 318 1 25 ---- TOTAL ENERGY FOR 11797 -TH ITER= -78.605256768847 edel = -0.549507D-08 : SOLVER = SUBMAT + RMM3 KI= 30.040951502713 HA= 256.243800834189 XC= -23.848416222354 LO= -538.505405939929 NL= 17.369531013727 EW= 180.094282042809 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11798 318 1 26 ---- TOTAL ENERGY FOR 11798 -TH ITER= -78.605257106414 edel = -0.337567D-06 : SOLVER = SUBMAT + RMM3 KI= 30.040847611096 HA= 256.245776880480 XC= -23.848375236386 LO= -538.507254070772 NL= 17.369465666360 EW= 180.094282042809 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines (11798) >> no id subroutine name time(sec) r(%) count no(2) 1 13 m_ES_WF_in_Rspace(1) 0.03100 18.79 36 1 2 15 m_ES_Vnonlocal_W 0.02900 17.58 8 2 3 8 m_XC_cal_potential 0.02600 15.76 2 3 4 11 betar_dot_Psi 0.02000 12.12 10 4 5 16 evolve_WFs_in_subspace 0.01600 9.70 2 5 6 10 modified_gram_schmidt 0.01500 9.09 2 6 7 22 m_CD_softpart 0.00800 4.85 1 7 8 12 energy_eigen_values 0.00600 3.64 2 8 9 23 m_CD_hardpart 0.00100 0.61 1 9 10 25 m_CD_mix_pulay 0.00100 0.61 1 10 Total cputime of ( 11798 )-th iteration 0.16500 / 2556.675 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11799 318 1 27 ---- TOTAL ENERGY FOR 11799 -TH ITER= -78.605257338914 edel = -0.232500D-06 : SOLVER = SUBMAT + RMM3 KI= 30.040891092099 HA= 256.248379986947 XC= -23.848393969901 LO= -538.509917657518 NL= 17.369501166651 EW= 180.094282042809 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines (11799) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 20.62 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02900 18.13 36 2 3 8 m_XC_cal_potential 0.02300 14.37 2 3 4 11 betar_dot_Psi 0.02000 12.50 10 4 5 10 modified_gram_schmidt 0.01500 9.38 2 5 6 16 evolve_WFs_in_subspace 0.01500 9.38 2 6 7 22 m_CD_softpart 0.00700 4.38 1 7 8 12 energy_eigen_values 0.00600 3.75 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 10 25 m_CD_mix_pulay 0.00100 0.62 1 10 Total cputime of ( 11799 )-th iteration 0.16000 / 2556.834 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11800 318 1 28 ---- TOTAL ENERGY FOR 11800 -TH ITER= -78.605257694258 edel = -0.355344D-06 : SOLVER = SUBMAT + RMM3 KI= 30.040969422944 HA= 256.259621773842 XC= -23.848422286526 LO= -538.521252189079 NL= 17.369543541754 EW= 180.094282042809 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11801 318 1 29 ---- TOTAL ENERGY FOR 11801 -TH ITER= -78.605257704381 edel = -0.101232D-07 : SOLVER = SUBMAT + RMM3 KI= 30.040989643287 HA= 256.261839463324 XC= -23.848428820630 LO= -538.523504375426 NL= 17.369564342256 EW= 180.094282042809 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11802 318 1 30 ---- TOTAL ENERGY FOR 11802 -TH ITER= -78.605257713699 edel = -0.931794D-08 : SOLVER = SUBMAT + RMM3 KI= 30.040995217030 HA= 256.262336820065 XC= -23.848430150898 LO= -538.524012347166 NL= 17.369570704461 EW= 180.094282042809 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11803 318 1 31 ---- TOTAL ENERGY FOR 11803 -TH ITER= -78.605257733590 edel = -0.198913D-07 : SOLVER = SUBMAT + RMM3 KI= 30.040982627100 HA= 256.261282454394 XC= -23.848425434469 LO= -538.522938282995 NL= 17.369558859571 EW= 180.094282042809 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11804 318 1 32 ---- TOTAL ENERGY FOR 11804 -TH ITER= -78.605257743644 edel = -0.100540D-07 : SOLVER = SUBMAT + RMM3 KI= 30.040961568728 HA= 256.260277621118 XC= -23.848416956186 LO= -538.521905530464 NL= 17.369543510352 EW= 180.094282042809 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11805 318 1 33 ---- TOTAL ENERGY FOR 11805 -TH ITER= -78.605257746202 edel = -0.255812D-08 : SOLVER = SUBMAT + RMM3 KI= 30.040957919165 HA= 256.260130653202 XC= -23.848415615371 LO= -538.521753632110 NL= 17.369540886103 EW= 180.094282042809 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11806 318 1 34 ---- TOTAL ENERGY FOR 11806 -TH ITER= -78.605257748351 edel = -0.214837D-08 : SOLVER = SUBMAT + RMM3 KI= 30.040953972328 HA= 256.259878923122 XC= -23.848413829733 LO= -538.521497018193 NL= 17.369538161317 EW= 180.094282042809 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11807 318 1 35 ---- TOTAL ENERGY FOR 11807 -TH ITER= -78.605257750020 edel = -0.166975D-08 : SOLVER = SUBMAT + RMM3 KI= 30.040953560635 HA= 256.259569081120 XC= -23.848413554636 LO= -538.521187887520 NL= 17.369539007572 EW= 180.094282042809 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1670D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 11807 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.288542 5.403438 12.036693 0.000267 0.000000 0.000874 0.000914 !forc 2 11 9.880496 1.801146 32.483470 -0.000267 0.000000 -0.000874 0.000914 !forc 3 4 10.471407 1.801146 9.124270 -0.000156 0.000000 0.000873 0.000887 !forc 4 14 3.697631 5.403438 35.395893 0.000156 0.000000 -0.000873 0.000887 !forc 5 12 5.759822 1.801146 33.896516 0.000030 0.000000 -0.000878 0.000878 !forc 6 2 8.409217 5.403438 10.623647 -0.000030 0.000000 0.000878 0.000878 !forc 7 13 10.361315 5.403438 35.220375 0.000018 0.000000 -0.000710 0.000711 !forc 8 3 3.807723 1.801146 9.299788 -0.000018 0.000000 0.000710 0.000711 !forc 9 5 0.061778 1.801146 6.848926 -0.000076 0.000000 0.000638 0.000642 !forc 10 15 -0.134662 5.403438 37.692574 0.000076 0.000000 -0.000638 0.000642 STRESS TENSOR KI 0.0043540441 0.0000000000 0.0000099487 0.0000000000 0.0043666301 0.0000000000 0.0000099487 0.0000000000 0.0044255907 STRESS TENSOR G1 -0.0004320153 -0.0000000000 -0.0000046306 -0.0000000000 -0.0004302949 0.0000000000 -0.0000046306 0.0000000000 -0.0004423842 STRESS TENSOR G2 0.0003061453 0.0000000000 0.0000030686 0.0000000000 0.0003060574 -0.0000000000 0.0000030686 -0.0000000000 0.0003123947 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014727803 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014727803 0.0000000000 -0.0000000000 0.0000000000 -0.0014727803 STRESS TENSOR XC -0.0015986504 -0.0000000000 -0.0000015620 -0.0000000000 -0.0015970178 0.0000000000 -0.0000015620 0.0000000000 -0.0016027697 STRESS TENSOR LO -0.1132892980 -0.0000000000 0.0010514923 -0.0000000000 -0.1152613943 0.0000000000 0.0010514923 0.0000000000 0.1087598203 STRESS TENSOR HA 0.0545204451 0.0000000000 -0.0003397180 0.0000000000 0.0553444290 -0.0000000000 -0.0003397180 -0.0000000000 -0.0537934922 STRESS TENSOR NL 0.0053307052 0.0000000000 -0.0000537293 0.0000000000 0.0053339718 0.0000000000 -0.0000537293 0.0000000000 0.0052991863 STRESS TENSOR EW 0.0506831184 0.0000000000 -0.0006657492 0.0000000000 0.0518121510 -0.0000000000 -0.0006657492 -0.0000000000 -0.0630896107 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000003645 -0.0000000000 0.0000006825 -0.0000000000 -0.0000012302 -0.0000000000 0.0000006825 -0.0000000000 -0.0000012753 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000003645 -0.0000000000 0.0000006825 -0.0000000000 -0.0000012302 -0.0000000000 0.0000006825 -0.0000000000 -0.0000012753 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.28854230 5.40343831 12.03669317 0.3025047 0.7500000 0.2703804 !ion 2 8.40921668 5.40343831 10.62364728 0.5916772 0.7500000 0.2387947 !ion 3 3.80772315 1.80114610 9.29978807 0.2684293 0.2500000 0.2089179 !ion 4 10.47140692 1.80114610 9.12426970 0.7363025 0.2500000 0.2052014 !ion 5 0.06177771 1.80114610 6.84892639 0.0051247 0.2500000 0.1537675 !ion 6 6.98806758 1.80114610 6.17625723 0.4913797 0.2500000 0.1388984 !ion 7 -0.00054434 5.40343831 4.20388855 0.0004448 0.7500000 0.0943816 !ion 8 7.13294312 5.40343831 3.60289813 0.5012565 0.7500000 0.0811287 !ion 9 3.37004186 5.40343831 1.29176494 0.2367773 0.7500000 0.0291148 !ion 10 10.88180688 5.40343831 1.27946310 0.7642175 0.7500000 0.0290913 !ion 11 9.88049600 1.80114610 32.48346980 0.6974953 0.2500000 0.7296196 !ion 12 5.75982163 1.80114610 33.89651569 0.4083228 0.2500000 0.7612053 !ion 13 10.36131515 5.40343831 35.22037490 0.7315707 0.7500000 0.7910821 !ion 14 3.69763138 5.40343831 35.39589328 0.2636975 0.7500000 0.7947986 !ion 15 -0.13466204 5.40343831 37.69257394 -0.0051247 0.7500000 0.8462325 !ion 16 7.18097072 5.40343831 38.34390574 0.5086203 0.7500000 0.8611016 !ion 17 -0.07233998 1.80114610 40.33761178 -0.0004448 0.2500000 0.9056184 !ion 18 7.03609518 1.80114610 40.91726484 0.4987435 0.2500000 0.9188713 !ion 19 10.79899645 1.80114610 43.22839804 0.7632227 0.2500000 0.9708852 !ion 20 3.28723142 1.80114610 43.24069987 0.2357825 0.2500000 0.9709087 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.06846690 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.013247 0.023997 0.031060 0.078331 0.089736 0.106109 ik = 2 0.037115 0.049937 0.056572 0.105932 0.107232 0.137141 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07700 3 1 2 15 m_ES_Vnonlocal_W 0.03300 8 2 3 13 m_ES_WF_in_Rspace(1) 0.03000 36 3 4 11 betar_dot_Psi 0.02000 10 4 5 10 modified_gram_schmidt 0.01500 2 5 6 16 evolve_WFs_in_subspace 0.01500 2 6 7 26 m_Force_term_drv_of_flmt 0.01500 1 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00600 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 23 m_CD_hardpart 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.302505 0.750000 0.270380 4.2885 5.4034 12.0367 1 1 1 !** 2 0.591677 0.750000 0.238795 8.4092 5.4034 10.6236 1 1 1 !** 3 0.268429 0.250000 0.208918 3.8077 1.8011 9.2998 1 1 1 !** 4 0.736302 0.250000 0.205201 10.4714 1.8011 9.1243 1 1 1 !** 5 0.005125 0.250000 0.153768 0.0618 1.8011 6.8489 1 1 1 !** 6 0.491380 0.250000 0.138898 6.9881 1.8011 6.1763 1 1 1 !** 7 0.000445 0.750000 0.094382 -0.0005 5.4034 4.2039 1 1 1 !** 8 0.501256 0.750000 0.081129 7.1329 5.4034 3.6029 1 1 1 !** 9 0.236777 0.750000 0.029115 3.3700 5.4034 1.2918 1 1 1 !** 10 0.764218 0.750000 0.029091 10.8818 5.4034 1.2795 1 1 1 !** 11 0.697495 0.250000 0.729620 9.8805 1.8011 32.4835 1 1 1 !** 12 0.408323 0.250000 0.761205 5.7598 1.8011 33.8965 1 1 1 !** 13 0.731571 0.750000 0.791082 10.3613 5.4034 35.2204 1 1 1 !** 14 0.263698 0.750000 0.794799 3.6976 5.4034 35.3959 1 1 1 !** 15 -0.005125 0.750000 0.846232 -0.1347 5.4034 37.6926 1 1 1 !** 16 0.508620 0.750000 0.861102 7.1810 5.4034 38.3439 1 1 1 !** 17 -0.000445 0.250000 0.905618 -0.0723 1.8011 40.3376 1 1 1 !** 18 0.498744 0.250000 0.918871 7.0361 1.8011 40.9173 1 1 1 !** 19 0.763223 0.250000 0.970885 10.7990 1.8011 43.2284 1 1 1 !** 20 0.235782 0.250000 0.970909 3.2872 1.8011 43.2407 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2419226251 -0.0000000000 -0.0213373543 b_vector -0.0000000000 7.2045844098 -0.0000000000 c_vector -0.0728843226 0.0000000000 44.5415003270 -- stress tensor obtained from iteration_unit_cell 318 -- 0.0000003645 -0.0000000000 0.0000006825 -0.0000000000 -0.0000012302 -0.0000000000 0.0000006825 -0.0000000000 -0.0000012753 -- current cps and pos -- 4.2885423039 5.4034383074 12.0366931690 0.3025047185 0.7500000000 0.2703803808 8.4092166754 5.4034383074 10.6236472837 0.5916772113 0.7500000000 0.2387946529 3.8077231519 1.8011461025 9.2997880710 0.2684293470 0.2500000000 0.2089178760 10.4714069175 1.8011461025 9.1242696958 0.7363024756 0.2500000000 0.2052014498 0.0617777142 1.8011461025 6.8489263858 0.0051246561 0.2500000000 0.1537675130 6.9880675828 1.8011461025 6.1762572303 0.4913796600 0.2500000000 0.1388983740 -0.0005443442 5.4034383074 4.2038885492 0.0004447851 0.7500000000 0.0943815994 7.1329431188 5.4034383074 3.6028981330 0.5012564888 0.7500000000 0.0811286911 3.3700418571 5.4034383074 1.2917649356 0.2367772919 0.7500000000 0.0291148059 10.8818068789 5.4034383074 1.2794631010 0.7642175473 0.7500000000 0.0290912850 9.8804959986 1.8011461025 32.4834698037 0.6974952815 0.2500000000 0.7296196192 5.7598216271 1.8011461025 33.8965156890 0.4083227887 0.2500000000 0.7612053471 10.3613151505 5.4034383074 35.2203749017 0.7315706530 0.7500000000 0.7910821240 3.6976313850 5.4034383074 35.3958932768 0.2636975244 0.7500000000 0.7947985502 -0.1346620368 5.4034383074 37.6925739411 -0.0051246561 0.7500000000 0.8462324870 7.1809707197 5.4034383074 38.3439057424 0.5086203400 0.7500000000 0.8611016260 -0.0723399785 1.8011461025 40.3376117778 -0.0004447851 0.2500000000 0.9056184006 7.0360951837 1.8011461025 40.9172648397 0.4987435112 0.2500000000 0.9188713089 10.7989964454 1.8011461025 43.2283980370 0.7632227081 0.2500000000 0.9708851941 3.2872314236 1.8011461025 43.2406998716 0.2357824527 0.2500000000 0.9709087150 -- max. stress : 0.0000012753 -- -- force acting on the unit cell -- a_vector 0.0000051764 0.0000000000 0.0000097479 b_vector -0.0000000000 -0.0000088630 0.0000000000 c_vector 0.0000303750 -0.0000000000 -0.0000568557 !** WARNING dx dot dg is negative for history 4 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0004105608 -0.0000000000 -0.0000398011 b_vector 0.0000000000 0.0003110935 -0.0000000000 c_vector -0.0001352425 -0.0000000000 -0.0055129952 max: 0.0055129952 -- new lattice -- a_vector 14.2423331859 -0.0000000000 -0.0213771554 b_vector -0.0000000000 7.2048955033 -0.0000000000 c_vector -0.0730195651 0.0000000000 44.5359873317 -- new cps and pos -- 4.2886299335 5.4036716275 12.0351905232 0.3025047185 0.7500000000 0.2703803808 8.4094272997 5.4036716275 10.6223072605 0.5916772113 0.7500000000 0.2387946529 3.8078051039 1.8012238758 9.2986256239 0.2684293470 0.2500000000 0.2089178760 10.4716814625 1.8012238758 9.1231091155 0.7363024756 0.2500000000 0.2052014498 0.0617590223 1.8012238758 6.8480784623 0.0051246561 0.2500000000 0.1537675130 6.9882505390 1.8012238758 6.1754719267 0.4913796600 0.2500000000 0.1388983740 -0.0005569259 5.4036716275 4.2033682062 0.0004447851 0.7500000000 0.0943815994 7.1331379430 5.4036716275 3.6024309203 0.5012564888 0.7500000000 0.0811286911 3.3701351310 5.4036716275 1.2915950019 0.2367772919 0.7500000000 0.0291148059 10.8821167022 5.4036716275 1.2792723042 0.7642175473 0.7500000000 0.0290912850 9.8806836873 1.8012238758 32.4794196531 0.6974952815 0.2500000000 0.7296196192 5.7598863211 1.8012238758 33.8923029158 0.4083227887 0.2500000000 0.7612053471 10.3615085169 5.4036716275 35.2159845524 0.7315706530 0.7500000000 0.7910821240 3.6976321583 5.4036716275 35.3915010607 0.2636975244 0.7500000000 0.7947985502 -0.1347785873 5.4036716275 37.6879088694 -0.0051246561 0.7500000000 0.8462324870 7.1810630818 5.4036716275 38.3391382495 0.5086203400 0.7500000000 0.8611016260 -0.0724626391 1.8012238758 40.3326191256 -0.0004447851 0.2500000000 0.9056184006 7.0361756778 1.8012238758 40.9121792560 0.4987435112 0.2500000000 0.9188713089 10.7991784898 1.8012238758 43.2230151744 0.7632227081 0.2500000000 0.9708851941 3.2871969186 1.8012238758 43.2353378721 0.2357824527 0.2500000000 0.9709087150 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4412 0.0000 0.0002 14.2423 -0.0000 -0.0730 0.0000 0.8721 0.0000 -0.0000 7.2049 0.0000 0.0007 -0.0000 0.1411 -0.0214 -0.0000 44.5360 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.24235 a2= 7.20490 a3= 44.53605 a.u. a = 90.00000 b = 90.17994 g = 90.00000 deg. axis angle 19.65135 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4412 0.0000 0.0002 14.2423 -0.0000 -0.0730 0.0000 0.8721 0.0000 -0.0000 7.2049 0.0000 0.0007 -0.0000 0.1411 -0.0214 -0.0000 44.5360 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.288629934 5.403671628 12.035190523 0.000000000 2 8.409427300 5.403671628 10.622307260 0.000000000 3 3.807805104 1.801223876 9.298625624 0.000000000 4 10.471681463 1.801223876 9.123109116 0.000000000 5 0.061759022 1.801223876 6.848078462 0.000000000 6 6.988250539 1.801223876 6.175471927 0.000000000 7 -0.000556926 5.403671628 4.203368206 0.000000000 8 7.133137943 5.403671628 3.602430920 0.000000000 9 3.370135131 5.403671628 1.291595002 0.000000000 10 10.882116702 5.403671628 1.279272304 0.000000000 11 9.880683687 1.801223876 32.479419653 0.000000000 12 5.759886321 1.801223876 33.892302916 0.000000000 13 10.361508517 5.403671628 35.215984552 0.000000000 14 3.697632158 5.403671628 35.391501061 0.000000000 15 -0.134778587 5.403671628 37.687908869 0.000000000 16 7.181063082 5.403671628 38.339138250 0.000000000 17 -0.072462639 1.801223876 40.332619126 0.000000000 18 7.036175678 1.801223876 40.912179256 0.000000000 19 10.799178490 1.801223876 43.223015174 0.000000000 20 3.287196919 1.801223876 43.235337872 0.000000000 === Symmetrized internal coordinates === 1 0.302504719 0.750000000 0.270380381 2 0.591677211 0.750000000 0.238794653 3 0.268429347 0.250000000 0.208917876 4 0.736302476 0.250000000 0.205201450 5 0.005124656 0.250000000 0.153767513 6 0.491379660 0.250000000 0.138898374 7 0.000444785 0.750000000 0.094381599 8 0.501256489 0.750000000 0.081128691 9 0.236777292 0.750000000 0.029114806 10 0.764217547 0.750000000 0.029091285 11 0.697495281 0.250000000 0.729619619 12 0.408322789 0.250000000 0.761205347 13 0.731570653 0.750000000 0.791082124 14 0.263697524 0.750000000 0.794798550 15 -0.005124656 0.750000000 0.846232487 16 0.508620340 0.750000000 0.861101626 17 -0.000444785 0.250000000 0.905618401 18 0.498743511 0.250000000 0.918871309 19 0.763222708 0.250000000 0.970885194 20 0.235782453 0.250000000 0.970908715 === Lattice parameters === a ,b ,c = 14.24234923 7.20489550 44.53604719 Bohr alpha,beta,gamma = 90.00000000 90.17993851 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 3.6024 0.0000 1.0000 0.0000 0.5000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 3.6024 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 57 KNXP,KNYP,KNZP = 19 10 57 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 57 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 4961 39491 39491 !pwBS kgp_reduced = 39491 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 39491 !kgp = 39491 !kgp_reduced = 39491 !|| ista_kngp, iend_kngp = 1, 1975, mp_kngp = 1975, kngp = 39491 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 768 n_rGpv = 19 10 57 mmdim = 38 20 114 !pwBS: g_list size = 38 20 114 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 257309888 242304768 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 241452480 270366976 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3270 0.0704 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1090 0.0704 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 4963 4963 6159 !# JJT(=sum(iba)) = 9884 MEAN GRV = 3.99974028 !# pwbs kg_gamma = 0 ! iba( 1) = 4921, nbase( 4921, 1) = 6159 ! iba( 2) = 4963, nbase( 4963, 2) = 5597 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 1975, mp_kgpm = 1975, kgpm = 39491 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4921 <> !|| ik = 2 iba( 2) = 4963 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002089252518 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2089252518D-02 alf = 2.166667 aamin = 13.000000 ! kg = 39491 newldg = 13139 Ewald sum = 0.180041676164D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 16 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.83100 1 1 2 8 m_XC_cal_potential 0.08900 4 2 3 13 m_ES_WF_in_Rspace(1) 0.03500 42 3 4 15 m_ES_Vnonlocal_W 0.03300 8 4 5 11 betar_dot_Psi 0.02600 12 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 10 modified_gram_schmidt 0.01700 4 7 8 16 evolve_WFs_in_subspace 0.01500 2 8 9 26 m_Force_term_drv_of_flmt 0.01500 1 9 10 4 m_PP_local_part 0.01200 1 10 11 12 energy_eigen_values 0.01200 4 11 12 22 m_CD_softpart 0.00700 1 12 13 23 m_CD_hardpart 0.00100 1 13 14 25 m_CD_mix_pulay 0.00100 1 14 15 3 m_PP_partial_core_CD 0.00100 2 15 16 30 m_CD_wd_chgq 0.00100 1 16 <> ---- iteration(total, unitcell, ionic, elelctronic) = 11808 319 1 1 ---- TOTAL ENERGY FOR 11808 -TH ITER= -49.412562809007 edel = 0.291927D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.640311458832 HA= 199.187856623294 XC= -22.001415115450 LO= -475.646710433292 NL= 17.365718493620 EW= 180.041676163989 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 820, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines (11808) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06000 23.26 6 1 2 17 decide_correction_vector 0.05600 21.71 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.28 54 3 4 20 prepare_Hloc_phi 0.04000 15.50 6 4 5 15 m_ES_Vnonlocal_W 0.03600 13.95 8 5 6 8 m_XC_cal_potential 0.02300 8.91 2 6 7 11 betar_dot_Psi 0.02200 8.53 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.81 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01300 5.04 6 9 10 22 m_CD_softpart 0.00800 3.10 1 10 Total cputime of ( 11808 )-th iteration 0.25800 / 2559.405 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11809 319 1 2 ---- TOTAL ENERGY FOR 11809 -TH ITER= -76.053184637071 edel = -0.266406D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.709111257408 HA= 275.744793770583 XC= -24.285011675161 LO= -561.080043376539 NL= 20.816759707412 EW= 180.041676163989 PC= 0.000000000000 EN= -0.000470484762 PHYSICALLY CORRECT ENERGY = -76.052949394690 ### Warning(4202): Number of <> = 75, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11810 319 1 3 ---- TOTAL ENERGY FOR 11810 -TH ITER= -77.824429649168 edel = -0.177125D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.661326410595 HA= 271.169070677490 XC= -24.382543673595 LO= -555.913464099764 NL= 19.599504872116 EW= 180.041676163989 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11811 319 1 4 ---- TOTAL ENERGY FOR 11811 -TH ITER= -78.237012206507 edel = -0.412583D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.195505190835 HA= 268.691202517395 XC= -24.270702758890 LO= -552.771273237403 NL= 18.876579917567 EW= 180.041676163989 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11812 319 1 5 ---- TOTAL ENERGY FOR 11812 -TH ITER= -78.434272642842 edel = -0.197260D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.333720340273 HA= 266.161601631028 XC= -23.961078653856 LO= -548.650582520362 NL= 17.640390396087 EW= 180.041676163989 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11813 319 1 6 ---- TOTAL ENERGY FOR 11813 -TH ITER= -78.460069816861 edel = -0.257972D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.330517561721 HA= 265.586504606745 XC= -23.957835160735 LO= -548.061408319025 NL= 17.600475330444 EW= 180.041676163989 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11814 319 1 7 ---- TOTAL ENERGY FOR 11814 -TH ITER= -78.525931265422 edel = -0.658614D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.306602750635 HA= 263.193156822842 XC= -23.950937398360 LO= -545.610947601081 NL= 17.494517996553 EW= 180.041676163989 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11815 319 1 8 ---- TOTAL ENERGY FOR 11815 -TH ITER= -78.543929824358 edel = -0.179986D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.234135274366 HA= 262.380383068108 XC= -23.924138950973 LO= -544.705054960127 NL= 17.429069580278 EW= 180.041676163989 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 364, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11816 319 1 9 ---- TOTAL ENERGY FOR 11816 -TH ITER= -78.582659484137 edel = -0.387297D-01 : SOLVER = SUBMAT + RMM3 KI= 30.161325292822 HA= 259.832342255663 XC= -23.895187186570 LO= -542.129586673489 NL= 17.406770663448 EW= 180.041676163989 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1181, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines (11816) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03200 20.25 8 1 2 11 betar_dot_Psi 0.02500 15.82 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02400 15.19 36 3 4 8 m_XC_cal_potential 0.02400 15.19 2 4 5 16 evolve_WFs_in_subspace 0.01500 9.49 2 5 6 10 modified_gram_schmidt 0.01200 7.59 2 6 7 22 m_CD_softpart 0.00700 4.43 1 7 8 12 energy_eigen_values 0.00400 2.53 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 11816 )-th iteration 0.15800 / 2561.374 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11817 319 1 10 ---- TOTAL ENERGY FOR 11817 -TH ITER= -78.593058166093 edel = -0.103987D-01 : SOLVER = SUBMAT + RMM3 KI= 30.122843360936 HA= 258.656423289130 XC= -23.881133399213 LO= -540.926608647799 NL= 17.393741066863 EW= 180.041676163989 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1122, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11818 319 1 11 ---- TOTAL ENERGY FOR 11818 -TH ITER= -78.596549536508 edel = -0.349137D-02 : SOLVER = SUBMAT + RMM3 KI= 30.122245824275 HA= 258.454292326941 XC= -23.880962180163 LO= -540.738367901493 NL= 17.404566229943 EW= 180.041676163989 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3115, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines (11818) >> no id subroutine name time(sec) r(%) count no(2) 1 8 m_XC_cal_potential 0.03500 20.47 2 1 2 15 m_ES_Vnonlocal_W 0.03400 19.88 8 2 3 13 m_ES_WF_in_Rspace(1) 0.03000 17.54 36 3 4 11 betar_dot_Psi 0.02300 13.45 10 4 5 16 evolve_WFs_in_subspace 0.01400 8.19 2 5 6 10 modified_gram_schmidt 0.01300 7.60 2 6 7 22 m_CD_softpart 0.00800 4.68 1 7 8 12 energy_eigen_values 0.00600 3.51 2 8 9 23 m_CD_hardpart 0.00100 0.58 1 9 10 25 m_CD_mix_pulay 0.00100 0.58 1 10 Total cputime of ( 11818 )-th iteration 0.17100 / 2561.705 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11819 319 1 12 ---- TOTAL ENERGY FOR 11819 -TH ITER= -78.600070400602 edel = -0.352086D-02 : SOLVER = SUBMAT + RMM3 KI= 30.113006009847 HA= 257.646464372841 XC= -23.877024112322 LO= -539.930139273247 NL= 17.405946438289 EW= 180.041676163989 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3179, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines (11819) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03200 20.13 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02900 18.24 36 2 3 8 m_XC_cal_potential 0.02400 15.09 2 3 4 11 betar_dot_Psi 0.02300 14.47 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.43 2 5 6 10 modified_gram_schmidt 0.01300 8.18 2 6 7 22 m_CD_softpart 0.00700 4.40 1 7 8 12 energy_eigen_values 0.00600 3.77 2 8 9 25 m_CD_mix_pulay 0.00100 0.63 1 9 Total cputime of ( 11819 )-th iteration 0.15900 / 2561.863 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11820 319 1 13 ---- TOTAL ENERGY FOR 11820 -TH ITER= -78.604065544155 edel = -0.399514D-02 : SOLVER = SUBMAT + RMM3 KI= 30.077555184192 HA= 256.830059526381 XC= -23.861491519230 LO= -539.081200756818 NL= 17.389335857332 EW= 180.041676163989 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3756, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11821 319 1 14 ---- TOTAL ENERGY FOR 11821 -TH ITER= -78.604567258055 edel = -0.501714D-03 : SOLVER = SUBMAT + RMM3 KI= 30.048188536377 HA= 256.201190660223 XC= -23.849814119323 LO= -538.415567223352 NL= 17.369758724030 EW= 180.041676163989 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1468, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11822 319 1 15 ---- TOTAL ENERGY FOR 11822 -TH ITER= -78.605095630852 edel = -0.528373D-03 : SOLVER = SUBMAT + RMM3 KI= 30.049038033336 HA= 256.359754216519 XC= -23.851585632341 LO= -538.573408970277 NL= 17.369430557922 EW= 180.041676163989 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 775, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11823 319 1 16 ---- TOTAL ENERGY FOR 11823 -TH ITER= -78.604981318106 edel = 0.114313D-03 : SOLVER = SUBMAT + RMM3 KI= 30.047923764619 HA= 256.341521089068 XC= -23.851334663191 LO= -538.555669716860 NL= 17.370902044270 EW= 180.041676163989 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11824 319 1 17 ---- TOTAL ENERGY FOR 11824 -TH ITER= -78.605164980322 edel = -0.183662D-03 : SOLVER = SUBMAT + RMM3 KI= 30.046681813186 HA= 256.333129313000 XC= -23.850844003001 LO= -538.547187034604 NL= 17.371378767107 EW= 180.041676163989 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11825 319 1 18 ---- TOTAL ENERGY FOR 11825 -TH ITER= -78.605193062696 edel = -0.280824D-04 : SOLVER = SUBMAT + RMM3 KI= 30.041739589735 HA= 256.231689782504 XC= -23.848813775077 LO= -538.441269091608 NL= 17.369784267762 EW= 180.041676163989 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11826 319 1 19 ---- TOTAL ENERGY FOR 11826 -TH ITER= -78.605217809359 edel = -0.247467D-04 : SOLVER = SUBMAT + RMM3 KI= 30.041359267646 HA= 256.226243181077 XC= -23.848665884315 LO= -538.435579842811 NL= 17.369749305054 EW= 180.041676163989 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11827 319 1 20 ---- TOTAL ENERGY FOR 11827 -TH ITER= -78.605229500347 edel = -0.116910D-04 : SOLVER = SUBMAT + RMM3 KI= 30.041917015650 HA= 256.221966270169 XC= -23.848816578046 LO= -538.432014260502 NL= 17.370041888392 EW= 180.041676163989 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11828 319 1 21 ---- TOTAL ENERGY FOR 11828 -TH ITER= -78.605231199461 edel = -0.169911D-05 : SOLVER = SUBMAT + RMM3 KI= 30.041356612053 HA= 256.202748559346 XC= -23.848592366139 LO= -538.412137291361 NL= 17.369717122651 EW= 180.041676163989 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11829 319 1 22 ---- TOTAL ENERGY FOR 11829 -TH ITER= -78.605231626775 edel = -0.427314D-06 : SOLVER = SUBMAT + RMM3 KI= 30.041426552304 HA= 256.203364074968 XC= -23.848634680341 LO= -538.412867571899 NL= 17.369803834203 EW= 180.041676163989 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11830 319 1 23 ---- TOTAL ENERGY FOR 11830 -TH ITER= -78.605231748593 edel = -0.121818D-06 : SOLVER = SUBMAT + RMM3 KI= 30.041417804179 HA= 256.200318176338 XC= -23.848619805638 LO= -538.409832138083 NL= 17.369808050621 EW= 180.041676163989 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11831 319 1 24 ---- TOTAL ENERGY FOR 11831 -TH ITER= -78.605232085973 edel = -0.337380D-06 : SOLVER = SUBMAT + RMM3 KI= 30.041580566351 HA= 256.206620904660 XC= -23.848682526210 LO= -538.416350261050 NL= 17.369923066288 EW= 180.041676163989 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11832 319 1 25 ---- TOTAL ENERGY FOR 11832 -TH ITER= -78.605232163274 edel = -0.773008D-07 : SOLVER = SUBMAT + RMM3 KI= 30.041524263451 HA= 256.206771795138 XC= -23.848660214353 LO= -538.416430077390 NL= 17.369885905891 EW= 180.041676163989 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11833 319 1 26 ---- TOTAL ENERGY FOR 11833 -TH ITER= -78.605232217805 edel = -0.545313D-07 : SOLVER = SUBMAT + RMM3 KI= 30.041431711907 HA= 256.206711337704 XC= -23.848624842638 LO= -538.416251418907 NL= 17.369824830140 EW= 180.041676163989 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11834 319 1 27 ---- TOTAL ENERGY FOR 11834 -TH ITER= -78.605232238922 edel = -0.211168D-07 : SOLVER = SUBMAT + RMM3 KI= 30.041415667769 HA= 256.207380167886 XC= -23.848618653478 LO= -538.416903439101 NL= 17.369817854013 EW= 180.041676163989 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11835 319 1 28 ---- TOTAL ENERGY FOR 11835 -TH ITER= -78.605232247608 edel = -0.868619D-08 : SOLVER = SUBMAT + RMM3 KI= 30.041430155791 HA= 256.207162107977 XC= -23.848624616600 LO= -538.416708679756 NL= 17.369832620990 EW= 180.041676163989 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11836 319 1 29 ---- TOTAL ENERGY FOR 11836 -TH ITER= -78.605232254544 edel = -0.693592D-08 : SOLVER = SUBMAT + RMM3 KI= 30.041407394631 HA= 256.206836847702 XC= -23.848615374527 LO= -538.416356420064 NL= 17.369819133724 EW= 180.041676163989 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11837 319 1 30 ---- TOTAL ENERGY FOR 11837 -TH ITER= -78.605232257085 edel = -0.254025D-08 : SOLVER = SUBMAT + RMM3 KI= 30.041402956311 HA= 256.206788934259 XC= -23.848613862378 LO= -538.416305388048 NL= 17.369818938783 EW= 180.041676163989 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11838 319 1 31 ---- TOTAL ENERGY FOR 11838 -TH ITER= -78.605232259489 edel = -0.240391D-08 : SOLVER = SUBMAT + RMM3 KI= 30.041401823962 HA= 256.206659667390 XC= -23.848613092419 LO= -538.416176693488 NL= 17.369819871078 EW= 180.041676163989 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11839 319 1 32 ---- TOTAL ENERGY FOR 11839 -TH ITER= -78.605232260335 edel = -0.846910D-09 : SOLVER = SUBMAT + RMM3 KI= 30.041399951792 HA= 256.206673319850 XC= -23.848612520078 LO= -538.416188913343 NL= 17.369819737454 EW= 180.041676163989 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.8469D-09 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 11839 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.288630 5.403672 12.035191 0.000283 0.000000 0.000889 0.000933 !forc 2 11 9.880684 1.801224 32.479420 -0.000283 0.000000 -0.000889 0.000933 !forc 3 4 10.471681 1.801224 9.123109 -0.000161 0.000000 0.000895 0.000910 !forc 4 14 3.697632 5.403672 35.391501 0.000161 0.000000 -0.000895 0.000910 !forc 5 12 5.759886 1.801224 33.892303 0.000030 0.000000 -0.000891 0.000891 !forc 6 2 8.409427 5.403672 10.622307 -0.000030 0.000000 0.000891 0.000891 !forc 7 13 10.361509 5.403672 35.215985 0.000029 0.000000 -0.000725 0.000726 !forc 8 3 3.807805 1.801224 9.298626 -0.000029 0.000000 0.000725 0.000726 !forc 9 5 0.061759 1.801224 6.848078 -0.000078 0.000000 0.000646 0.000651 !forc 10 15 -0.134779 5.403672 37.687909 0.000078 0.000000 -0.000646 0.000651 STRESS TENSOR KI 0.0043542440 0.0000000000 0.0000099813 0.0000000000 0.0043668098 -0.0000000000 0.0000099813 -0.0000000000 0.0044260872 STRESS TENSOR G1 -0.0004320309 -0.0000000000 -0.0000046299 -0.0000000000 -0.0004303091 0.0000000000 -0.0000046299 0.0000000000 -0.0004424145 STRESS TENSOR G2 0.0003061571 0.0000000000 0.0000030680 0.0000000000 0.0003060684 -0.0000000000 0.0000030680 -0.0000000000 0.0003124168 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014728706 -0.0000000000 0.0000000000 -0.0000000000 -0.0014728706 0.0000000000 0.0000000000 0.0000000000 -0.0014728706 STRESS TENSOR XC -0.0015987444 -0.0000000000 -0.0000015619 -0.0000000000 -0.0015971113 0.0000000000 -0.0000015619 0.0000000000 -0.0016028684 STRESS TENSOR LO -0.1132727435 -0.0000000000 0.0010518602 -0.0000000000 -0.1152447771 -0.0000000000 0.0010518602 -0.0000000000 0.1087438671 STRESS TENSOR HA 0.0545117648 0.0000000000 -0.0003399544 0.0000000000 0.0553357607 0.0000000000 -0.0003399544 0.0000000000 -0.0537852360 STRESS TENSOR NL 0.0053311030 0.0000000000 -0.0000536942 0.0000000000 0.0053343305 -0.0000000000 -0.0000536942 -0.0000000000 0.0052993568 STRESS TENSOR EW 0.0506747369 0.0000000000 -0.0006659055 0.0000000000 0.0518037160 0.0000000000 -0.0006659055 0.0000000000 -0.0630822648 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000003609 -0.0000000000 0.0000007255 -0.0000000000 -0.0000012714 0.0000000000 0.0000007255 0.0000000000 -0.0000010581 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000003609 -0.0000000000 0.0000007255 -0.0000000000 -0.0000012714 0.0000000000 0.0000007255 0.0000000000 -0.0000010581 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.28862993 5.40367163 12.03519052 0.3025047 0.7500000 0.2703804 !ion 2 8.40942730 5.40367163 10.62230726 0.5916772 0.7500000 0.2387947 !ion 3 3.80780510 1.80122388 9.29862562 0.2684293 0.2500000 0.2089179 !ion 4 10.47168146 1.80122388 9.12310912 0.7363025 0.2500000 0.2052014 !ion 5 0.06175902 1.80122388 6.84807846 0.0051247 0.2500000 0.1537675 !ion 6 6.98825054 1.80122388 6.17547193 0.4913797 0.2500000 0.1388984 !ion 7 -0.00055693 5.40367163 4.20336821 0.0004448 0.7500000 0.0943816 !ion 8 7.13313794 5.40367163 3.60243092 0.5012565 0.7500000 0.0811287 !ion 9 3.37013513 5.40367163 1.29159500 0.2367773 0.7500000 0.0291148 !ion 10 10.88211670 5.40367163 1.27927230 0.7642175 0.7500000 0.0290913 !ion 11 9.88068369 1.80122388 32.47941965 0.6974953 0.2500000 0.7296196 !ion 12 5.75988632 1.80122388 33.89230292 0.4083228 0.2500000 0.7612053 !ion 13 10.36150852 5.40367163 35.21598455 0.7315707 0.7500000 0.7910821 !ion 14 3.69763216 5.40367163 35.39150106 0.2636975 0.7500000 0.7947986 !ion 15 -0.13477859 5.40367163 37.68790887 -0.0051247 0.7500000 0.8462325 !ion 16 7.18106308 5.40367163 38.33913825 0.5086203 0.7500000 0.8611016 !ion 17 -0.07246264 1.80122388 40.33261913 -0.0004448 0.2500000 0.9056184 !ion 18 7.03617568 1.80122388 40.91217926 0.4987435 0.2500000 0.9188713 !ion 19 10.79917849 1.80122388 43.22301517 0.7632227 0.2500000 0.9708852 !ion 20 3.28719692 1.80122388 43.23533787 0.2357825 0.2500000 0.9709087 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.06193241 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.013254 0.024020 0.031088 0.078347 0.089757 0.106133 ik = 2 0.037133 0.049965 0.056597 0.105943 0.107239 0.137164 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.03200 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02500 36 3 4 11 betar_dot_Psi 0.02500 10 4 5 16 evolve_WFs_in_subspace 0.01500 2 5 6 26 m_Force_term_drv_of_flmt 0.01400 1 6 7 10 modified_gram_schmidt 0.01200 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00400 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 23 m_CD_hardpart 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.302505 0.750000 0.270380 4.2886 5.4037 12.0352 1 1 1 !** 2 0.591677 0.750000 0.238795 8.4094 5.4037 10.6223 1 1 1 !** 3 0.268429 0.250000 0.208918 3.8078 1.8012 9.2986 1 1 1 !** 4 0.736302 0.250000 0.205201 10.4717 1.8012 9.1231 1 1 1 !** 5 0.005125 0.250000 0.153768 0.0618 1.8012 6.8481 1 1 1 !** 6 0.491380 0.250000 0.138898 6.9883 1.8012 6.1755 1 1 1 !** 7 0.000445 0.750000 0.094382 -0.0006 5.4037 4.2034 1 1 1 !** 8 0.501256 0.750000 0.081129 7.1331 5.4037 3.6024 1 1 1 !** 9 0.236777 0.750000 0.029115 3.3701 5.4037 1.2916 1 1 1 !** 10 0.764218 0.750000 0.029091 10.8821 5.4037 1.2793 1 1 1 !** 11 0.697495 0.250000 0.729620 9.8807 1.8012 32.4794 1 1 1 !** 12 0.408323 0.250000 0.761205 5.7599 1.8012 33.8923 1 1 1 !** 13 0.731571 0.750000 0.791082 10.3615 5.4037 35.2160 1 1 1 !** 14 0.263698 0.750000 0.794799 3.6976 5.4037 35.3915 1 1 1 !** 15 -0.005125 0.750000 0.846232 -0.1348 5.4037 37.6879 1 1 1 !** 16 0.508620 0.750000 0.861102 7.1811 5.4037 38.3391 1 1 1 !** 17 -0.000445 0.250000 0.905618 -0.0725 1.8012 40.3326 1 1 1 !** 18 0.498744 0.250000 0.918871 7.0362 1.8012 40.9122 1 1 1 !** 19 0.763223 0.250000 0.970885 10.7992 1.8012 43.2230 1 1 1 !** 20 0.235782 0.250000 0.970909 3.2872 1.8012 43.2353 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2423331859 -0.0000000000 -0.0213771554 b_vector -0.0000000000 7.2048955033 -0.0000000000 c_vector -0.0730195651 0.0000000000 44.5359873317 -- stress tensor obtained from iteration_unit_cell 319 -- 0.0000003609 -0.0000000000 0.0000007255 -0.0000000000 -0.0000012714 0.0000000000 0.0000007255 0.0000000000 -0.0000010581 -- current cps and pos -- 4.2886299335 5.4036716275 12.0351905232 0.3025047185 0.7500000000 0.2703803808 8.4094272997 5.4036716275 10.6223072605 0.5916772113 0.7500000000 0.2387946529 3.8078051039 1.8012238758 9.2986256239 0.2684293470 0.2500000000 0.2089178760 10.4716814625 1.8012238758 9.1231091155 0.7363024756 0.2500000000 0.2052014498 0.0617590223 1.8012238758 6.8480784623 0.0051246561 0.2500000000 0.1537675130 6.9882505390 1.8012238758 6.1754719267 0.4913796600 0.2500000000 0.1388983740 -0.0005569259 5.4036716275 4.2033682062 0.0004447851 0.7500000000 0.0943815994 7.1331379430 5.4036716275 3.6024309203 0.5012564888 0.7500000000 0.0811286911 3.3701351310 5.4036716275 1.2915950019 0.2367772919 0.7500000000 0.0291148059 10.8821167022 5.4036716275 1.2792723042 0.7642175473 0.7500000000 0.0290912850 9.8806836873 1.8012238758 32.4794196531 0.6974952815 0.2500000000 0.7296196192 5.7598863211 1.8012238758 33.8923029158 0.4083227887 0.2500000000 0.7612053471 10.3615085169 5.4036716275 35.2159845524 0.7315706530 0.7500000000 0.7910821240 3.6976321583 5.4036716275 35.3915010607 0.2636975244 0.7500000000 0.7947985502 -0.1347785873 5.4036716275 37.6879088694 -0.0051246561 0.7500000000 0.8462324870 7.1810630818 5.4036716275 38.3391382495 0.5086203400 0.7500000000 0.8611016260 -0.0724626391 1.8012238758 40.3326191256 -0.0004447851 0.2500000000 0.9056184006 7.0361756778 1.8012238758 40.9121792560 0.4987435112 0.2500000000 0.9188713089 10.7991784898 1.8012238758 43.2230151744 0.7632227081 0.2500000000 0.9708851941 3.2871969186 1.8012238758 43.2353378721 0.2357824527 0.2500000000 0.9709087150 -- max. stress : 0.0000012714 -- -- force acting on the unit cell -- a_vector 0.0000051252 0.0000000000 0.0000103558 b_vector -0.0000000000 -0.0000091602 0.0000000000 c_vector 0.0000322857 -0.0000000000 -0.0000471753 !** WARNING dx dot dg is negative for history 3 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0003253610 -0.0000000000 -0.0000215312 b_vector 0.0000000000 0.0002441038 -0.0000000000 c_vector -0.0000762069 -0.0000000000 -0.0045781343 max: 0.0045781343 -- new lattice -- a_vector 14.2426585469 -0.0000000000 -0.0213986866 b_vector -0.0000000000 7.2051396072 -0.0000000000 c_vector -0.0730957720 0.0000000000 44.5314091974 -- new cps and pos -- 4.2887077519 5.4038547054 12.0339461722 0.3025047185 0.7500000000 0.2703803808 8.4096016106 5.4038547054 10.6212012870 0.5916772113 0.7500000000 0.2387946529 3.8078765194 1.8012849018 9.2976633902 0.2684293470 0.2500000000 0.2089178760 10.4719053889 1.8012849018 9.1221538223 0.7363024756 0.2500000000 0.2052014498 0.0617489715 1.8012849018 6.8473743836 0.0051246561 0.2500000000 0.1537675130 6.9883998298 1.8012849018 6.1748254513 0.4913796600 0.2500000000 0.1388983740 -0.0005639738 5.4038547054 4.2029361049 0.0004447851 0.7500000000 0.0943815994 7.1332948497 5.4038547054 3.6020487096 0.5012564888 0.7500000000 0.0811286911 3.3702099504 5.4038547054 1.2914566123 0.2367772919 0.7500000000 0.0291148059 10.8823631319 5.4038547054 1.2791226659 0.7642175473 0.7500000000 0.0290912850 9.8808550230 1.8012849018 32.4760643386 0.6974952815 0.2500000000 0.7296196192 5.7599611643 1.8012849018 33.8888092238 0.4083227887 0.2500000000 0.7612053471 10.3616862555 5.4038547054 35.2123471205 0.7315706530 0.7500000000 0.7910821240 3.6976573860 5.4038547054 35.3878566885 0.2636975244 0.7500000000 0.7947985502 -0.1348447435 5.4038547054 37.6840348138 -0.0051246561 0.7500000000 0.8462324870 7.1811629451 5.4038547054 38.3351850594 0.5086203400 0.7500000000 0.8611016260 -0.0725317983 1.8012849018 40.3284730924 -0.0004447851 0.2500000000 0.9056184006 7.0362679252 1.8012849018 40.9079618011 0.4987435112 0.2500000000 0.9188713089 10.7993528245 1.8012849018 43.2185538985 0.7632227081 0.2500000000 0.9708851941 3.2871996430 1.8012849018 43.2308878449 0.2357824527 0.2500000000 0.9709087150 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4412 0.0000 0.0002 14.2427 -0.0000 -0.0731 0.0000 0.8720 0.0000 -0.0000 7.2051 0.0000 0.0007 -0.0000 0.1411 -0.0214 -0.0000 44.5314 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.24267 a2= 7.20514 a3= 44.53147 a.u. a = 90.00000 b = 90.18013 g = 90.00000 deg. axis angle 19.65361 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4412 0.0000 0.0002 14.2427 -0.0000 -0.0731 0.0000 0.8720 0.0000 -0.0000 7.2051 0.0000 0.0007 -0.0000 0.1411 -0.0214 -0.0000 44.5314 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.288707752 5.403854705 12.033946172 0.000000000 2 8.409601611 5.403854705 10.621201287 0.000000000 3 3.807876519 1.801284902 9.297663390 0.000000000 4 10.471905389 1.801284902 9.122153822 0.000000000 5 0.061748971 1.801284902 6.847374384 0.000000000 6 6.988399830 1.801284902 6.174825451 0.000000000 7 -0.000563974 5.403854705 4.202936105 0.000000000 8 7.133294850 5.403854705 3.602048710 0.000000000 9 3.370209950 5.403854705 1.291456612 0.000000000 10 10.882363132 5.403854705 1.279122666 0.000000000 11 9.880855023 1.801284902 32.476064339 0.000000000 12 5.759961164 1.801284902 33.888809224 0.000000000 13 10.361686256 5.403854705 35.212347121 0.000000000 14 3.697657386 5.403854705 35.387856688 0.000000000 15 -0.134844743 5.403854705 37.684034814 0.000000000 16 7.181162945 5.403854705 38.335185059 0.000000000 17 -0.072531798 1.801284902 40.328473092 0.000000000 18 7.036267925 1.801284902 40.907961801 0.000000000 19 10.799352825 1.801284902 43.218553898 0.000000000 20 3.287199643 1.801284902 43.230887845 0.000000000 === Symmetrized internal coordinates === 1 0.302504719 0.750000000 0.270380381 2 0.591677211 0.750000000 0.238794653 3 0.268429347 0.250000000 0.208917876 4 0.736302476 0.250000000 0.205201450 5 0.005124656 0.250000000 0.153767513 6 0.491379660 0.250000000 0.138898374 7 0.000444785 0.750000000 0.094381599 8 0.501256489 0.750000000 0.081128691 9 0.236777292 0.750000000 0.029114806 10 0.764217547 0.750000000 0.029091285 11 0.697495281 0.250000000 0.729619619 12 0.408322789 0.250000000 0.761205347 13 0.731570653 0.750000000 0.791082124 14 0.263697524 0.750000000 0.794798550 15 -0.005124656 0.750000000 0.846232487 16 0.508620340 0.750000000 0.861101626 17 -0.000444785 0.250000000 0.905618401 18 0.498743511 0.250000000 0.918871309 19 0.763222708 0.250000000 0.970885194 20 0.235782453 0.250000000 0.970908715 === Lattice parameters === a ,b ,c = 14.24267462 7.20513961 44.53146919 Bohr alpha,beta,gamma = 90.00000000 90.18013087 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 3.6026 0.0000 1.0000 0.0000 0.5000 -0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 3.6026 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 57 KNXP,KNYP,KNZP = 19 10 57 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 57 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 4957 39483 39483 !pwBS kgp_reduced = 39483 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 39483 !kgp = 39483 !kgp_reduced = 39483 !|| ista_kngp, iend_kngp = 1, 1975, mp_kngp = 1975, kngp = 39483 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 768 n_rGpv = 19 10 57 mmdim = 38 20 114 !pwBS: g_list size = 38 20 114 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 268929856 271904832 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 271904192 268993728 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3270 0.0704 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1090 0.0704 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 4963 4963 6159 !# JJT(=sum(iba)) = 9884 MEAN GRV = 3.99980897 !# pwbs kg_gamma = 0 ! iba( 1) = 4921, nbase( 4921, 1) = 6159 ! iba( 2) = 4963, nbase( 4963, 2) = 5597 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 1975, mp_kgpm = 1975, kgpm = 39483 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4921 <> !|| ik = 2 iba( 2) = 4963 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002089348799 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2089348799D-02 alf = 2.166667 aamin = 13.000000 ! kg = 39483 newldg = 13143 Ewald sum = 0.179998721316D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 16 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.83400 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 15 m_ES_Vnonlocal_W 0.03200 8 3 4 13 m_ES_WF_in_Rspace(1) 0.02900 42 4 5 11 betar_dot_Psi 0.02900 12 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 10 modified_gram_schmidt 0.01500 4 7 8 16 evolve_WFs_in_subspace 0.01500 2 8 9 26 m_Force_term_drv_of_flmt 0.01400 1 9 10 4 m_PP_local_part 0.01300 1 10 11 12 energy_eigen_values 0.00900 4 11 12 22 m_CD_softpart 0.00700 1 12 13 23 m_CD_hardpart 0.00100 1 13 14 25 m_CD_mix_pulay 0.00100 1 14 15 6 m_IS_structure_factor 0.00100 1 15 16 30 m_CD_wd_chgq 0.00100 1 16 <> ---- iteration(total, unitcell, ionic, elelctronic) = 11840 320 1 1 ---- TOTAL ENERGY FOR 11840 -TH ITER= -49.315294700350 edel = 0.292899D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.587584777810 HA= 198.280647028341 XC= -21.979168812735 LO= -474.483950127604 NL= 17.280871117739 EW= 179.998721316099 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 768, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines (11840) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06100 23.55 6 1 2 17 decide_correction_vector 0.05800 22.39 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04100 15.83 54 3 4 20 prepare_Hloc_phi 0.03900 15.06 6 4 5 15 m_ES_Vnonlocal_W 0.03400 13.13 8 5 6 8 m_XC_cal_potential 0.02400 9.27 2 6 7 11 betar_dot_Psi 0.02300 8.88 10 7 8 19 m_ES_orthogonal_phi_to_WFs 0.01400 5.41 6 8 9 16 evolve_WFs_in_subspace 0.01400 5.41 2 9 10 22 m_CD_softpart 0.00700 2.70 1 10 Total cputime of ( 11840 )-th iteration 0.25900 / 2566.376 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11841 320 1 2 ---- TOTAL ENERGY FOR 11841 -TH ITER= -76.052831644743 edel = -0.267375D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.720745665268 HA= 274.229879635166 XC= -24.255016919278 LO= -559.603665136943 NL= 20.857051233092 EW= 179.998721316099 PC= 0.000000000000 EN= -0.000547438147 PHYSICALLY CORRECT ENERGY = -76.052557925670 ### Warning(4202): Number of <> = 23, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11842 320 1 3 ---- TOTAL ENERGY FOR 11842 -TH ITER= -77.811285088997 edel = -0.175845D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.638054169615 HA= 271.616397177121 XC= -24.375474772312 LO= -556.344529184377 NL= 19.655546204856 EW= 179.998721316099 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11843 320 1 4 ---- TOTAL ENERGY FOR 11843 -TH ITER= -78.213698853151 edel = -0.402414D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.197693904214 HA= 269.302119790717 XC= -24.272166338533 LO= -553.339381470606 NL= 18.899313944957 EW= 179.998721316099 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11844 320 1 5 ---- TOTAL ENERGY FOR 11844 -TH ITER= -78.433089240404 edel = -0.219390D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.319143204743 HA= 266.134459632451 XC= -23.956399848829 LO= -548.552064912907 NL= 17.623051368040 EW= 179.998721316099 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11845 320 1 6 ---- TOTAL ENERGY FOR 11845 -TH ITER= -78.461873941403 edel = -0.287847D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.329222193800 HA= 265.491118854474 XC= -23.957606179851 LO= -547.920391825020 NL= 17.597061699095 EW= 179.998721316099 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11846 320 1 7 ---- TOTAL ENERGY FOR 11846 -TH ITER= -78.524983749284 edel = -0.631098D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.311639955865 HA= 263.179261742140 XC= -23.952793276382 LO= -545.562268592154 NL= 17.500455105149 EW= 179.998721316099 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11847 320 1 8 ---- TOTAL ENERGY FOR 11847 -TH ITER= -78.538606773318 edel = -0.136230D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.272245677683 HA= 262.586304745501 XC= -23.938014897565 LO= -544.919212487305 NL= 17.461348872269 EW= 179.998721316099 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 18, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11848 320 1 9 ---- TOTAL ENERGY FOR 11848 -TH ITER= -78.574750462489 edel = -0.361437D-01 : SOLVER = SUBMAT + RMM3 KI= 30.177014753004 HA= 260.415069717464 XC= -23.900433840633 LO= -542.686128407219 NL= 17.421005998797 EW= 179.998721316099 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 990, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines (11848) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03400 21.52 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02600 16.46 36 2 3 8 m_XC_cal_potential 0.02300 14.56 2 3 4 11 betar_dot_Psi 0.02300 14.56 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.49 2 5 6 10 modified_gram_schmidt 0.01300 8.23 2 6 7 22 m_CD_softpart 0.00700 4.43 1 7 8 12 energy_eigen_values 0.00500 3.16 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 11848 )-th iteration 0.15800 / 2568.354 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11849 320 1 10 ---- TOTAL ENERGY FOR 11849 -TH ITER= -78.587509651393 edel = -0.127592D-01 : SOLVER = SUBMAT + RMM3 KI= 30.128181112801 HA= 259.116515266747 XC= -23.882641996303 LO= -541.346679290485 NL= 17.398393939748 EW= 179.998721316099 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 547, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11850 320 1 11 ---- TOTAL ENERGY FOR 11850 -TH ITER= -78.592733559284 edel = -0.522391D-02 : SOLVER = SUBMAT + RMM3 KI= 30.126532828590 HA= 258.861878582757 XC= -23.882815258167 LO= -541.097738029417 NL= 17.400687000854 EW= 179.998721316099 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3351, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11851 320 1 12 ---- TOTAL ENERGY FOR 11851 -TH ITER= -78.597682028158 edel = -0.494847D-02 : SOLVER = SUBMAT + RMM3 KI= 30.119665413608 HA= 257.591566960565 XC= -23.880226233838 LO= -539.832619186507 NL= 17.405209701916 EW= 179.998721316099 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3768, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11852 320 1 13 ---- TOTAL ENERGY FOR 11852 -TH ITER= -78.603249495927 edel = -0.556747D-02 : SOLVER = SUBMAT + RMM3 KI= 30.087604845259 HA= 256.507069665878 XC= -23.866396195009 LO= -538.724597685486 NL= 17.394348557332 EW= 179.998721316099 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3670, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11853 320 1 14 ---- TOTAL ENERGY FOR 11853 -TH ITER= -78.603072782050 edel = 0.176714D-03 : SOLVER = SUBMAT + RMM3 KI= 30.047488977835 HA= 255.611183757592 XC= -23.848999841155 LO= -537.784863311820 NL= 17.373396319399 EW= 179.998721316099 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2757, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11854 320 1 15 ---- TOTAL ENERGY FOR 11854 -TH ITER= -78.604895920920 edel = -0.182314D-02 : SOLVER = SUBMAT + RMM3 KI= 30.046412097110 HA= 255.976896894209 XC= -23.850343187886 LO= -538.141981711834 NL= 17.365398671382 EW= 179.998721316099 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1209, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11855 320 1 16 ---- TOTAL ENERGY FOR 11855 -TH ITER= -78.605039856052 edel = -0.143935D-03 : SOLVER = SUBMAT + RMM3 KI= 30.049824449580 HA= 256.316572824640 XC= -23.851750392629 LO= -538.489172845315 NL= 17.370764791572 EW= 179.998721316099 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11856 320 1 17 ---- TOTAL ENERGY FOR 11856 -TH ITER= -78.605193540339 edel = -0.153684D-03 : SOLVER = SUBMAT + RMM3 KI= 30.044966056931 HA= 256.251824764396 XC= -23.850075224603 LO= -538.419825621398 NL= 17.369195168237 EW= 179.998721316099 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11857 320 1 18 ---- TOTAL ENERGY FOR 11857 -TH ITER= -78.605194227541 edel = -0.687202D-06 : SOLVER = SUBMAT + RMM3 KI= 30.043393532432 HA= 256.280071537575 XC= -23.849527811819 LO= -538.447859255450 NL= 17.370006453621 EW= 179.998721316099 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11858 320 1 19 ---- TOTAL ENERGY FOR 11858 -TH ITER= -78.605214515043 edel = -0.202875D-04 : SOLVER = SUBMAT + RMM3 KI= 30.042573929075 HA= 256.246806276192 XC= -23.849138454317 LO= -538.413932976738 NL= 17.369755394645 EW= 179.998721316099 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11859 320 1 20 ---- TOTAL ENERGY FOR 11859 -TH ITER= -78.605229061298 edel = -0.145463D-04 : SOLVER = SUBMAT + RMM3 KI= 30.042197997839 HA= 256.189054473467 XC= -23.848953659662 LO= -538.356153463788 NL= 17.369904274747 EW= 179.998721316099 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11860 320 1 21 ---- TOTAL ENERGY FOR 11860 -TH ITER= -78.605231083684 edel = -0.202239D-05 : SOLVER = SUBMAT + RMM3 KI= 30.041664191506 HA= 256.154083900111 XC= -23.848730217811 LO= -538.320656964119 NL= 17.369686690529 EW= 179.998721316099 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11861 320 1 22 ---- TOTAL ENERGY FOR 11861 -TH ITER= -78.605231435452 edel = -0.351767D-06 : SOLVER = SUBMAT + RMM3 KI= 30.041772428926 HA= 256.149477870749 XC= -23.848759107826 LO= -538.316257950384 NL= 17.369814006984 EW= 179.998721316099 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11862 320 1 23 ---- TOTAL ENERGY FOR 11862 -TH ITER= -78.605231859549 edel = -0.424097D-06 : SOLVER = SUBMAT + RMM3 KI= 30.041773696618 HA= 256.151965541919 XC= -23.848763490484 LO= -538.318736984490 NL= 17.369808060789 EW= 179.998721316099 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11863 320 1 24 ---- TOTAL ENERGY FOR 11863 -TH ITER= -78.605232241984 edel = -0.382436D-06 : SOLVER = SUBMAT + RMM3 KI= 30.041867786967 HA= 256.157546674898 XC= -23.848799483133 LO= -538.324473325956 NL= 17.369904789140 EW= 179.998721316099 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11864 320 1 25 ---- TOTAL ENERGY FOR 11864 -TH ITER= -78.605232445238 edel = -0.203254D-06 : SOLVER = SUBMAT + RMM3 KI= 30.041955956118 HA= 256.164811082934 XC= -23.848832878123 LO= -538.331809738302 NL= 17.369921816036 EW= 179.998721316099 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11865 320 1 26 ---- TOTAL ENERGY FOR 11865 -TH ITER= -78.605232420702 edel = 0.245359D-07 : SOLVER = SUBMAT + RMM3 KI= 30.041993166096 HA= 256.170015611511 XC= -23.848845524347 LO= -538.337046766111 NL= 17.369929776050 EW= 179.998721316099 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11866 320 1 27 ---- TOTAL ENERGY FOR 11866 -TH ITER= -78.605232505670 edel = -0.849675D-07 : SOLVER = SUBMAT + RMM3 KI= 30.041913325960 HA= 256.165280662755 XC= -23.848814740246 LO= -538.332229855281 NL= 17.369896785043 EW= 179.998721316099 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11867 320 1 28 ---- TOTAL ENERGY FOR 11867 -TH ITER= -78.605232516176 edel = -0.105060D-07 : SOLVER = SUBMAT + RMM3 KI= 30.041903555930 HA= 256.164899364678 XC= -23.848810676005 LO= -538.331841204239 NL= 17.369895127361 EW= 179.998721316099 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11868 320 1 29 ---- TOTAL ENERGY FOR 11868 -TH ITER= -78.605232529087 edel = -0.129115D-07 : SOLVER = SUBMAT + RMM3 KI= 30.041908152041 HA= 256.165154222194 XC= -23.848812608923 LO= -538.332101376715 NL= 17.369897766216 EW= 179.998721316099 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11869 320 1 30 ---- TOTAL ENERGY FOR 11869 -TH ITER= -78.605232532755 edel = -0.366786D-08 : SOLVER = SUBMAT + RMM3 KI= 30.041889988880 HA= 256.163861047208 XC= -23.848805524315 LO= -538.330793485299 NL= 17.369894124672 EW= 179.998721316099 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11870 320 1 31 ---- TOTAL ENERGY FOR 11870 -TH ITER= -78.605232535013 edel = -0.225761D-08 : SOLVER = SUBMAT + RMM3 KI= 30.041886331246 HA= 256.164017611426 XC= -23.848804053889 LO= -538.330944041975 NL= 17.369890302080 EW= 179.998721316099 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11871 320 1 32 ---- TOTAL ENERGY FOR 11871 -TH ITER= -78.605232535805 edel = -0.792184D-09 : SOLVER = SUBMAT + RMM3 KI= 30.041889835525 HA= 256.164405608632 XC= -23.848805526400 LO= -538.331336250683 NL= 17.369892481022 EW= 179.998721316099 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.7922D-09 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 11871 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.288708 5.403855 12.033946 0.000295 0.000000 0.000899 0.000946 !forc 2 11 9.880855 1.801285 32.476064 -0.000295 0.000000 -0.000899 0.000946 !forc 3 4 10.471905 1.801285 9.122154 -0.000162 0.000000 0.000914 0.000928 !forc 4 14 3.697657 5.403855 35.387857 0.000162 0.000000 -0.000914 0.000928 !forc 5 12 5.759961 1.801285 33.888809 0.000030 0.000000 -0.000902 0.000902 !forc 6 2 8.409602 5.403855 10.621201 -0.000030 0.000000 0.000902 0.000902 !forc 7 13 10.361686 5.403855 35.212347 0.000036 0.000000 -0.000732 0.000733 !forc 8 3 3.807877 1.801285 9.297663 -0.000036 0.000000 0.000732 0.000733 !forc 9 5 0.061749 1.801285 6.847374 -0.000078 0.000000 0.000650 0.000654 !forc 10 15 -0.134845 5.403855 37.684035 0.000078 0.000000 -0.000650 0.000654 STRESS TENSOR KI 0.0043544316 0.0000000000 0.0000100004 0.0000000000 0.0043669784 -0.0000000000 0.0000100004 -0.0000000000 0.0044265512 STRESS TENSOR G1 -0.0004320463 -0.0000000000 -0.0000046291 -0.0000000000 -0.0004303233 0.0000000000 -0.0000046291 0.0000000000 -0.0004424449 STRESS TENSOR G2 0.0003061677 0.0000000000 0.0000030674 0.0000000000 0.0003060783 -0.0000000000 0.0000030674 -0.0000000000 0.0003124376 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014729516 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014729516 0.0000000000 -0.0000000000 0.0000000000 -0.0014729516 STRESS TENSOR XC -0.0015988302 -0.0000000000 -0.0000015617 -0.0000000000 -0.0015971966 0.0000000000 -0.0000015617 0.0000000000 -0.0016029589 STRESS TENSOR LO -0.1132598421 -0.0000000000 0.0010520109 -0.0000000000 -0.1152318561 -0.0000000000 0.0010520109 -0.0000000000 0.1087309106 STRESS TENSOR HA 0.0545050822 0.0000000000 -0.0003400647 0.0000000000 0.0553290980 0.0000000000 -0.0003400647 0.0000000000 -0.0537784172 STRESS TENSOR NL 0.0053314197 0.0000000000 -0.0000536816 0.0000000000 0.0053346223 -0.0000000000 -0.0000536816 -0.0000000000 0.0052996288 STRESS TENSOR EW 0.0506680962 0.0000000000 -0.0006659559 0.0000000000 0.0517970455 0.0000000000 -0.0006659559 0.0000000000 -0.0630765376 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000003575 -0.0000000000 0.0000007475 -0.0000000000 -0.0000013085 0.0000000000 0.0000007475 0.0000000000 -0.0000008233 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000003575 -0.0000000000 0.0000007475 -0.0000000000 -0.0000013085 0.0000000000 0.0000007475 0.0000000000 -0.0000008233 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.28870775 5.40385471 12.03394617 0.3025047 0.7500000 0.2703804 !ion 2 8.40960161 5.40385471 10.62120129 0.5916772 0.7500000 0.2387947 !ion 3 3.80787652 1.80128490 9.29766339 0.2684293 0.2500000 0.2089179 !ion 4 10.47190539 1.80128490 9.12215382 0.7363025 0.2500000 0.2052014 !ion 5 0.06174897 1.80128490 6.84737438 0.0051247 0.2500000 0.1537675 !ion 6 6.98839983 1.80128490 6.17482545 0.4913797 0.2500000 0.1388984 !ion 7 -0.00056397 5.40385471 4.20293610 0.0004448 0.7500000 0.0943816 !ion 8 7.13329485 5.40385471 3.60204871 0.5012565 0.7500000 0.0811287 !ion 9 3.37020995 5.40385471 1.29145661 0.2367773 0.7500000 0.0291148 !ion 10 10.88236313 5.40385471 1.27912267 0.7642175 0.7500000 0.0290913 !ion 11 9.88085502 1.80128490 32.47606434 0.6974953 0.2500000 0.7296196 !ion 12 5.75996116 1.80128490 33.88880922 0.4083228 0.2500000 0.7612053 !ion 13 10.36168626 5.40385471 35.21234712 0.7315707 0.7500000 0.7910821 !ion 14 3.69765739 5.40385471 35.38785669 0.2636975 0.7500000 0.7947986 !ion 15 -0.13484474 5.40385471 37.68403481 -0.0051247 0.7500000 0.8462325 !ion 16 7.18116295 5.40385471 38.33518506 0.5086203 0.7500000 0.8611016 !ion 17 -0.07253180 1.80128490 40.32847309 -0.0004448 0.2500000 0.9056184 !ion 18 7.03626793 1.80128490 40.90796180 0.4987435 0.2500000 0.9188713 !ion 19 10.79935282 1.80128490 43.21855390 0.7632227 0.2500000 0.9708852 !ion 20 3.28719964 1.80128490 43.23088784 0.2357825 0.2500000 0.9709087 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.06629107 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.013259 0.024039 0.031109 0.078358 0.089773 0.106150 ik = 2 0.037145 0.049987 0.056617 0.105952 0.107243 0.137199 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.03100 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 36 3 4 11 betar_dot_Psi 0.02500 10 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01500 2 6 7 10 modified_gram_schmidt 0.01300 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00500 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 23 m_CD_hardpart 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.302505 0.750000 0.270380 4.2887 5.4039 12.0339 1 1 1 !** 2 0.591677 0.750000 0.238795 8.4096 5.4039 10.6212 1 1 1 !** 3 0.268429 0.250000 0.208918 3.8079 1.8013 9.2977 1 1 1 !** 4 0.736302 0.250000 0.205201 10.4719 1.8013 9.1222 1 1 1 !** 5 0.005125 0.250000 0.153768 0.0617 1.8013 6.8474 1 1 1 !** 6 0.491380 0.250000 0.138898 6.9884 1.8013 6.1748 1 1 1 !** 7 0.000445 0.750000 0.094382 -0.0006 5.4039 4.2029 1 1 1 !** 8 0.501256 0.750000 0.081129 7.1333 5.4039 3.6020 1 1 1 !** 9 0.236777 0.750000 0.029115 3.3702 5.4039 1.2915 1 1 1 !** 10 0.764218 0.750000 0.029091 10.8824 5.4039 1.2791 1 1 1 !** 11 0.697495 0.250000 0.729620 9.8809 1.8013 32.4761 1 1 1 !** 12 0.408323 0.250000 0.761205 5.7600 1.8013 33.8888 1 1 1 !** 13 0.731571 0.750000 0.791082 10.3617 5.4039 35.2123 1 1 1 !** 14 0.263698 0.750000 0.794799 3.6977 5.4039 35.3879 1 1 1 !** 15 -0.005125 0.750000 0.846232 -0.1348 5.4039 37.6840 1 1 1 !** 16 0.508620 0.750000 0.861102 7.1812 5.4039 38.3352 1 1 1 !** 17 -0.000445 0.250000 0.905618 -0.0725 1.8013 40.3285 1 1 1 !** 18 0.498744 0.250000 0.918871 7.0363 1.8013 40.9080 1 1 1 !** 19 0.763223 0.250000 0.970885 10.7994 1.8013 43.2186 1 1 1 !** 20 0.235782 0.250000 0.970909 3.2872 1.8013 43.2309 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2426585469 -0.0000000000 -0.0213986866 b_vector -0.0000000000 7.2051396072 -0.0000000000 c_vector -0.0730957720 0.0000000000 44.5314091974 -- stress tensor obtained from iteration_unit_cell 320 -- 0.0000003575 -0.0000000000 0.0000007475 -0.0000000000 -0.0000013085 0.0000000000 0.0000007475 0.0000000000 -0.0000008233 -- current cps and pos -- 4.2887077519 5.4038547054 12.0339461722 0.3025047185 0.7500000000 0.2703803808 8.4096016106 5.4038547054 10.6212012870 0.5916772113 0.7500000000 0.2387946529 3.8078765194 1.8012849018 9.2976633902 0.2684293470 0.2500000000 0.2089178760 10.4719053889 1.8012849018 9.1221538223 0.7363024756 0.2500000000 0.2052014498 0.0617489715 1.8012849018 6.8473743836 0.0051246561 0.2500000000 0.1537675130 6.9883998298 1.8012849018 6.1748254513 0.4913796600 0.2500000000 0.1388983740 -0.0005639738 5.4038547054 4.2029361049 0.0004447851 0.7500000000 0.0943815994 7.1332948497 5.4038547054 3.6020487096 0.5012564888 0.7500000000 0.0811286911 3.3702099504 5.4038547054 1.2914566123 0.2367772919 0.7500000000 0.0291148059 10.8823631319 5.4038547054 1.2791226659 0.7642175473 0.7500000000 0.0290912850 9.8808550230 1.8012849018 32.4760643386 0.6974952815 0.2500000000 0.7296196192 5.7599611643 1.8012849018 33.8888092238 0.4083227887 0.2500000000 0.7612053471 10.3616862555 5.4038547054 35.2123471205 0.7315706530 0.7500000000 0.7910821240 3.6976573860 5.4038547054 35.3878566885 0.2636975244 0.7500000000 0.7947985502 -0.1348447435 5.4038547054 37.6840348138 -0.0051246561 0.7500000000 0.8462324870 7.1811629451 5.4038547054 38.3351850594 0.5086203400 0.7500000000 0.8611016260 -0.0725317983 1.8012849018 40.3284730924 -0.0004447851 0.2500000000 0.9056184006 7.0362679252 1.8012849018 40.9079618011 0.4987435112 0.2500000000 0.9188713089 10.7993528245 1.8012849018 43.2185538985 0.7632227081 0.2500000000 0.9708851941 3.2871996430 1.8012849018 43.2308878449 0.2357824527 0.2500000000 0.9709087150 -- max. stress : 0.0000013085 -- -- force acting on the unit cell -- a_vector 0.0000050752 0.0000000000 0.0000106642 b_vector -0.0000000000 -0.0000094281 0.0000000000 c_vector 0.0000332616 -0.0000000000 -0.0000367152 !** WARNING dx dot dg is negative for history 2 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0002552135 -0.0000000000 -0.0000051656 b_vector 0.0000000000 0.0001783087 -0.0000000000 c_vector -0.0000230884 0.0000000000 -0.0035693788 max: 0.0035693788 -- new lattice -- a_vector 14.2429137604 -0.0000000000 -0.0214038522 b_vector -0.0000000000 7.2053179159 -0.0000000000 c_vector -0.0731188604 0.0000000000 44.5278398186 -- new cps and pos -- 4.2887787126 5.4039884369 12.0329795196 0.3025047185 0.7500000000 0.2703803808 8.4097471012 5.4039884369 10.6203458821 0.5916772113 0.7500000000 0.2387946529 3.8079402026 1.8013294790 9.2969162966 0.2684293470 0.2500000000 0.2089178760 10.4720885654 1.8013294790 9.1214175772 0.7363024756 0.2500000000 0.2052014498 0.0617467291 1.8013294790 6.8468255027 0.0051246561 0.2500000000 0.1537675130 6.9885220296 1.8013294790 6.1743271322 0.4913796600 0.2500000000 0.1388983740 -0.0005660394 5.4039884369 4.2025992190 0.0004447851 0.7500000000 0.0943815994 7.1334209040 5.4039884369 3.6017565413 0.5012564888 0.7500000000 0.0811286911 3.3702697069 5.4039884369 1.2913514674 0.2367772919 0.7500000000 0.0291148059 10.8825574988 5.4039884369 1.2790148804 0.7642175473 0.7500000000 0.0290912850 9.8810161874 1.8013294790 32.4734564468 0.6974952815 0.2500000000 0.7296196192 5.7600477988 1.8013294790 33.8860900844 0.4083227887 0.2500000000 0.7612053471 10.3618546974 5.4039884369 35.2095196698 0.7315706530 0.7500000000 0.7910821240 3.6977063346 5.4039884369 35.3850183893 0.2636975244 0.7500000000 0.7947985502 -0.1348655895 5.4039884369 37.6810143160 -0.0051246561 0.7500000000 0.8462324870 7.1812728704 5.4039884369 38.3321088343 0.5086203400 0.7500000000 0.8611016260 -0.0725528210 1.8013294790 40.3252405996 -0.0004447851 0.2500000000 0.9056184006 7.0363739960 1.8013294790 40.9046794251 0.4987435112 0.2500000000 0.9188713089 10.7995251931 1.8013294790 43.2150844990 0.7632227081 0.2500000000 0.9708851941 3.2872374012 1.8013294790 43.2274210860 0.2357824527 0.2500000000 0.9709087150 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4411 0.0000 0.0002 14.2429 -0.0000 -0.0731 0.0000 0.8720 0.0000 -0.0000 7.2053 0.0000 0.0007 -0.0000 0.1411 -0.0214 -0.0000 44.5278 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.24293 a2= 7.20532 a3= 44.52790 a.u. a = 90.00000 b = 90.18019 g = 90.00000 deg. axis angle 19.65539 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4411 0.0000 0.0002 14.2429 -0.0000 -0.0731 0.0000 0.8720 0.0000 -0.0000 7.2053 0.0000 0.0007 -0.0000 0.1411 -0.0214 -0.0000 44.5278 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.288778713 5.403988437 12.032979520 0.000000000 2 8.409747101 5.403988437 10.620345882 0.000000000 3 3.807940203 1.801329479 9.296916297 0.000000000 4 10.472088565 1.801329479 9.121417577 0.000000000 5 0.061746729 1.801329479 6.846825503 0.000000000 6 6.988522030 1.801329479 6.174327132 0.000000000 7 -0.000566039 5.403988437 4.202599219 0.000000000 8 7.133420904 5.403988437 3.601756541 0.000000000 9 3.370269707 5.403988437 1.291351467 0.000000000 10 10.882557499 5.403988437 1.279014880 0.000000000 11 9.881016187 1.801329479 32.473456447 0.000000000 12 5.760047799 1.801329479 33.886090084 0.000000000 13 10.361854697 5.403988437 35.209519670 0.000000000 14 3.697706335 5.403988437 35.385018389 0.000000000 15 -0.134865589 5.403988437 37.681014316 0.000000000 16 7.181272870 5.403988437 38.332108834 0.000000000 17 -0.072552821 1.801329479 40.325240600 0.000000000 18 7.036373996 1.801329479 40.904679425 0.000000000 19 10.799525193 1.801329479 43.215084499 0.000000000 20 3.287237401 1.801329479 43.227421086 0.000000000 === Symmetrized internal coordinates === 1 0.302504719 0.750000000 0.270380381 2 0.591677211 0.750000000 0.238794653 3 0.268429347 0.250000000 0.208917876 4 0.736302476 0.250000000 0.205201450 5 0.005124656 0.250000000 0.153767513 6 0.491379660 0.250000000 0.138898374 7 0.000444785 0.750000000 0.094381599 8 0.501256489 0.750000000 0.081128691 9 0.236777292 0.750000000 0.029114806 10 0.764217547 0.750000000 0.029091285 11 0.697495281 0.250000000 0.729619619 12 0.408322789 0.250000000 0.761205347 13 0.731570653 0.750000000 0.791082124 14 0.263697524 0.750000000 0.794798550 15 -0.005124656 0.750000000 0.846232487 16 0.508620340 0.750000000 0.861101626 17 -0.000444785 0.250000000 0.905618401 18 0.498743511 0.250000000 0.918871309 19 0.763222708 0.250000000 0.970885194 20 0.235782453 0.250000000 0.970908715 === Lattice parameters === a ,b ,c = 14.24292984 7.20531792 44.52789985 Bohr alpha,beta,gamma = 90.00000000 90.18018735 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 3.6027 0.0000 1.0000 0.0000 0.5000 -0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 3.6027 -0.0000 -1.0000 -0.0000 0.5000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 57 KNXP,KNYP,KNZP = 19 10 57 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 57 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 4957 39479 39479 !pwBS kgp_reduced = 39479 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 39479 !kgp = 39479 !kgp_reduced = 39479 !|| ista_kngp, iend_kngp = 1, 1974, mp_kngp = 1974, kngp = 39479 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 768 n_rGpv = 19 10 57 mmdim = 38 20 114 !pwBS: g_list size = 38 20 114 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 268993856 262849856 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 262849984 273309312 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3270 0.0704 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1090 0.0704 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 4963 4963 6159 !# JJT(=sum(iba)) = 9883 MEAN GRV = 3.99986586 !# pwbs kg_gamma = 0 ! iba( 1) = 4920, nbase( 4920, 1) = 6159 ! iba( 2) = 4963, nbase( 4963, 2) = 5597 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 1974, mp_kgpm = 1974, kgpm = 39479 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4920 <> !|| ik = 2 iba( 2) = 4963 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002089427136 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2089427136D-02 alf = 2.166667 aamin = 13.000000 ! kg = 39479 newldg = 13143 Ewald sum = 0.179965608258D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.83500 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 13 m_ES_WF_in_Rspace(1) 0.03300 42 3 4 15 m_ES_Vnonlocal_W 0.03100 8 4 5 11 betar_dot_Psi 0.03000 12 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 10 modified_gram_schmidt 0.01600 4 7 8 26 m_Force_term_drv_of_flmt 0.01600 1 8 9 16 evolve_WFs_in_subspace 0.01500 2 9 10 4 m_PP_local_part 0.01300 1 10 11 12 energy_eigen_values 0.01100 4 11 12 22 m_CD_softpart 0.00700 1 12 13 25 m_CD_mix_pulay 0.00100 1 13 14 23 m_CD_hardpart 0.00100 1 14 15 30 m_CD_wd_chgq 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 11872 321 1 1 ---- TOTAL ENERGY FOR 11872 -TH ITER= -49.330784044552 edel = 0.292744D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.575501155020 HA= 198.211811685534 XC= -21.980463763647 LO= -474.401629807348 NL= 17.298720960450 EW= 179.965608258081 PC= 0.000000000000 EN= -0.000332532643 PHYSICALLY CORRECT ENERGY = -49.330617778230 ### Warning(4202): Number of <> = 854, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines (11872) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06200 24.03 6 1 2 17 decide_correction_vector 0.05700 22.09 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04100 15.89 54 3 4 20 prepare_Hloc_phi 0.03700 14.34 6 4 5 15 m_ES_Vnonlocal_W 0.03500 13.57 8 5 6 11 betar_dot_Psi 0.02500 9.69 10 6 7 8 m_XC_cal_potential 0.02400 9.30 2 7 8 16 evolve_WFs_in_subspace 0.01500 5.81 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.65 6 9 10 22 m_CD_softpart 0.00700 2.71 1 10 Total cputime of ( 11872 )-th iteration 0.25800 / 2573.312 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11873 321 1 2 ---- TOTAL ENERGY FOR 11873 -TH ITER= -76.026146898004 edel = -0.266954D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.714163902421 HA= 274.891400478256 XC= -24.255542120871 LO= -560.197061735452 NL= 20.855306912617 EW= 179.965608258081 PC= 0.000000000000 EN= -0.000022593056 PHYSICALLY CORRECT ENERGY = -76.026135601476 ### Warning(4202): Number of <> = 42, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11874 321 1 3 ---- TOTAL ENERGY FOR 11874 -TH ITER= -77.804313831274 edel = -0.177817D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.639111818356 HA= 271.670812548093 XC= -24.375431054519 LO= -556.359443203227 NL= 19.655027801943 EW= 179.965608258081 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11875 321 1 4 ---- TOTAL ENERGY FOR 11875 -TH ITER= -78.216682341798 edel = -0.412369D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.197521567892 HA= 269.165293102201 XC= -24.271859536473 LO= -553.172607986132 NL= 18.899362252634 EW= 179.965608258081 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11876 321 1 5 ---- TOTAL ENERGY FOR 11876 -TH ITER= -78.435346115576 edel = -0.218664D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.320607613700 HA= 266.028736369947 XC= -23.956901062951 LO= -548.418963907666 NL= 17.625566613314 EW= 179.965608258081 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines (11876) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06400 23.62 6 1 2 17 decide_correction_vector 0.05500 20.30 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04000 14.76 54 3 4 20 prepare_Hloc_phi 0.03800 14.02 6 4 5 15 m_ES_Vnonlocal_W 0.03600 13.28 8 5 6 8 m_XC_cal_potential 0.03100 11.44 2 6 7 11 betar_dot_Psi 0.02200 8.12 10 7 8 16 evolve_WFs_in_subspace 0.01400 5.17 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.43 6 9 10 22 m_CD_softpart 0.01100 4.06 1 10 Total cputime of ( 11876 )-th iteration 0.27100 / 2574.357 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11877 321 1 6 ---- TOTAL ENERGY FOR 11877 -TH ITER= -78.462987997720 edel = -0.276419D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.327415864678 HA= 265.414453210988 XC= -23.956955505979 LO= -547.809154242709 NL= 17.595644417221 EW= 179.965608258081 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines (11877) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06300 24.42 6 1 2 17 decide_correction_vector 0.05600 21.71 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04000 15.50 54 3 4 15 m_ES_Vnonlocal_W 0.03700 14.34 8 4 5 20 prepare_Hloc_phi 0.03700 14.34 6 5 6 11 betar_dot_Psi 0.02400 9.30 10 6 7 8 m_XC_cal_potential 0.02400 9.30 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.43 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01100 4.26 6 9 10 22 m_CD_softpart 0.00700 2.71 1 10 Total cputime of ( 11877 )-th iteration 0.25800 / 2574.615 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11878 321 1 7 ---- TOTAL ENERGY FOR 11878 -TH ITER= -78.523878736948 edel = -0.608907D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.312342580082 HA= 263.194978494403 XC= -23.952997381316 LO= -545.543301696847 NL= 17.499491008648 EW= 179.965608258081 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11879 321 1 8 ---- TOTAL ENERGY FOR 11879 -TH ITER= -78.538369498959 edel = -0.144908D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.268802963406 HA= 262.567688894592 XC= -23.936740227165 LO= -544.860478656230 NL= 17.456749268357 EW= 179.965608258081 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 70, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11880 321 1 9 ---- TOTAL ENERGY FOR 11880 -TH ITER= -78.576332236315 edel = -0.379627D-01 : SOLVER = SUBMAT + RMM3 KI= 30.174908064557 HA= 260.258966970077 XC= -23.899814225667 LO= -542.495646395957 NL= 17.419645092593 EW= 179.965608258081 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1065, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines (11880) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03200 20.13 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02600 16.35 36 2 3 8 m_XC_cal_potential 0.02400 15.09 2 3 4 11 betar_dot_Psi 0.02200 13.84 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.43 2 5 6 10 modified_gram_schmidt 0.01300 8.18 2 6 7 22 m_CD_softpart 0.00700 4.40 1 7 8 12 energy_eigen_values 0.00500 3.14 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 11880 )-th iteration 0.15900 / 2575.290 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11881 321 1 10 ---- TOTAL ENERGY FOR 11881 -TH ITER= -78.588785836422 edel = -0.124536D-01 : SOLVER = SUBMAT + RMM3 KI= 30.125143549803 HA= 258.937426645463 XC= -23.881667662820 LO= -541.132587245120 NL= 17.397290618171 EW= 179.965608258081 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 493, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11882 321 1 11 ---- TOTAL ENERGY FOR 11882 -TH ITER= -78.592756815496 edel = -0.397098D-02 : SOLVER = SUBMAT + RMM3 KI= 30.127596778564 HA= 258.825731074833 XC= -23.883223580352 LO= -541.030787930557 NL= 17.402318583935 EW= 179.965608258081 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3252, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11883 321 1 12 ---- TOTAL ENERGY FOR 11883 -TH ITER= -78.596536645782 edel = -0.377983D-02 : SOLVER = SUBMAT + RMM3 KI= 30.124551313641 HA= 257.736925482690 XC= -23.881896906524 LO= -539.949611217344 NL= 17.407886423674 EW= 179.965608258081 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3617, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11884 321 1 13 ---- TOTAL ENERGY FOR 11884 -TH ITER= -78.603022104777 edel = -0.648546D-02 : SOLVER = SUBMAT + RMM3 KI= 30.091579822225 HA= 256.622470228742 XC= -23.867951251425 LO= -538.811115814728 NL= 17.396386652329 EW= 179.965608258081 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3736, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11885 321 1 14 ---- TOTAL ENERGY FOR 11885 -TH ITER= -78.602669937712 edel = 0.352167D-03 : SOLVER = SUBMAT + RMM3 KI= 30.046552243549 HA= 255.498688029709 XC= -23.848698922944 LO= -537.638134635370 NL= 17.373315089262 EW= 179.965608258081 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3072, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11886 321 1 15 ---- TOTAL ENERGY FOR 11886 -TH ITER= -78.604755736237 edel = -0.208580D-02 : SOLVER = SUBMAT + RMM3 KI= 30.044159729678 HA= 255.800113427835 XC= -23.849295730219 LO= -537.930597950061 NL= 17.365256528450 EW= 179.965608258081 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1353, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11887 321 1 16 ---- TOTAL ENERGY FOR 11887 -TH ITER= -78.605103007055 edel = -0.347271D-03 : SOLVER = SUBMAT + RMM3 KI= 30.048474985247 HA= 256.205034034905 XC= -23.851150633423 LO= -538.343463161379 NL= 17.370393509514 EW= 179.965608258081 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11888 321 1 17 ---- TOTAL ENERGY FOR 11888 -TH ITER= -78.605189589202 edel = -0.865821D-04 : SOLVER = SUBMAT + RMM3 KI= 30.045093221423 HA= 256.194212928706 XC= -23.850130987747 LO= -538.329287525577 NL= 17.369314515911 EW= 179.965608258081 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11889 321 1 18 ---- TOTAL ENERGY FOR 11889 -TH ITER= -78.605182233070 edel = 0.735613D-05 : SOLVER = SUBMAT + RMM3 KI= 30.044127148042 HA= 256.253413394088 XC= -23.849850693783 LO= -538.388706482413 NL= 17.370226142916 EW= 179.965608258081 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11890 321 1 19 ---- TOTAL ENERGY FOR 11890 -TH ITER= -78.605198008147 edel = -0.157751D-04 : SOLVER = SUBMAT + RMM3 KI= 30.043473864677 HA= 256.228564082544 XC= -23.849519012760 LO= -538.363490678639 NL= 17.370165477950 EW= 179.965608258081 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11891 321 1 20 ---- TOTAL ENERGY FOR 11891 -TH ITER= -78.605215155728 edel = -0.171476D-04 : SOLVER = SUBMAT + RMM3 KI= 30.042712192400 HA= 256.163744349850 XC= -23.849162592101 LO= -538.298295123350 NL= 17.370177759393 EW= 179.965608258081 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11892 321 1 21 ---- TOTAL ENERGY FOR 11892 -TH ITER= -78.605218083393 edel = -0.292767D-05 : SOLVER = SUBMAT + RMM3 KI= 30.042182160227 HA= 256.126500411127 XC= -23.848940673617 LO= -538.260533408782 NL= 17.369965169571 EW= 179.965608258081 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11893 321 1 22 ---- TOTAL ENERGY FOR 11893 -TH ITER= -78.605218126128 edel = -0.427351D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042038881502 HA= 256.114740096657 XC= -23.848872379841 LO= -538.248660294094 NL= 17.369927311567 EW= 179.965608258081 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11894 321 1 23 ---- TOTAL ENERGY FOR 11894 -TH ITER= -78.605218736856 edel = -0.610728D-06 : SOLVER = SUBMAT + RMM3 KI= 30.042106034474 HA= 256.119749061192 XC= -23.848905125534 LO= -538.253751788649 NL= 17.369974823579 EW= 179.965608258081 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11895 321 1 24 ---- TOTAL ENERGY FOR 11895 -TH ITER= -78.605219003141 edel = -0.266285D-06 : SOLVER = SUBMAT + RMM3 KI= 30.042161134865 HA= 256.122794858005 XC= -23.848925413535 LO= -538.256898106107 NL= 17.370040265550 EW= 179.965608258081 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11896 321 1 25 ---- TOTAL ENERGY FOR 11896 -TH ITER= -78.605219260062 edel = -0.256921D-06 : SOLVER = SUBMAT + RMM3 KI= 30.042336776676 HA= 256.132217503951 XC= -23.848994335147 LO= -538.266503548962 NL= 17.370116085339 EW= 179.965608258081 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11897 321 1 26 ---- TOTAL ENERGY FOR 11897 -TH ITER= -78.605219269664 edel = -0.960118D-08 : SOLVER = SUBMAT + RMM3 KI= 30.042336156113 HA= 256.135824033479 XC= -23.848992090308 LO= -538.270096435825 NL= 17.370100808796 EW= 179.965608258081 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11898 321 1 27 ---- TOTAL ENERGY FOR 11898 -TH ITER= -78.605219331120 edel = -0.614563D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042274352222 HA= 256.132658017185 XC= -23.848968376454 LO= -538.266866837260 NL= 17.370075255106 EW= 179.965608258081 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11899 321 1 28 ---- TOTAL ENERGY FOR 11899 -TH ITER= -78.605219340159 edel = -0.903898D-08 : SOLVER = SUBMAT + RMM3 KI= 30.042251608544 HA= 256.132101368156 XC= -23.848959336546 LO= -538.266292493975 NL= 17.370071255580 EW= 179.965608258081 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11900 321 1 29 ---- TOTAL ENERGY FOR 11900 -TH ITER= -78.605219348466 edel = -0.830664D-08 : SOLVER = SUBMAT + RMM3 KI= 30.042267608829 HA= 256.132353240133 XC= -23.848966052550 LO= -538.266562934688 NL= 17.370080531730 EW= 179.965608258081 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11901 321 1 30 ---- TOTAL ENERGY FOR 11901 -TH ITER= -78.605219351222 edel = -0.275612D-08 : SOLVER = SUBMAT + RMM3 KI= 30.042259036735 HA= 256.131999741004 XC= -23.848962353685 LO= -538.266201502312 NL= 17.370077468954 EW= 179.965608258081 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11902 321 1 31 ---- TOTAL ENERGY FOR 11902 -TH ITER= -78.605219354368 edel = -0.314598D-08 : SOLVER = SUBMAT + RMM3 KI= 30.042250951807 HA= 256.131474773577 XC= -23.848959274450 LO= -538.265668525244 NL= 17.370074461862 EW= 179.965608258081 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11903 321 1 32 ---- TOTAL ENERGY FOR 11903 -TH ITER= -78.605219355272 edel = -0.904521D-09 : SOLVER = SUBMAT + RMM3 KI= 30.042241586273 HA= 256.131303015266 XC= -23.848955745227 LO= -538.265487666795 NL= 17.370071197130 EW= 179.965608258081 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.9045D-09 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 11903 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.288779 5.403988 12.032980 0.000303 0.000000 0.000909 0.000959 !forc 2 11 9.881016 1.801329 32.473456 -0.000303 0.000000 -0.000909 0.000959 !forc 3 4 10.472089 1.801329 9.121418 -0.000162 0.000000 0.000929 0.000943 !forc 4 14 3.697706 5.403988 35.385018 0.000162 0.000000 -0.000929 0.000943 !forc 5 12 5.760048 1.801329 33.886090 0.000031 0.000000 -0.000907 0.000908 !forc 6 2 8.409747 5.403988 10.620346 -0.000031 0.000000 0.000907 0.000908 !forc 7 13 10.361855 5.403988 35.209520 0.000045 0.000000 -0.000738 0.000739 !forc 8 3 3.807940 1.801329 9.296916 -0.000045 0.000000 0.000738 0.000739 !forc 9 5 0.061747 1.801329 6.846826 -0.000080 0.000000 0.000658 0.000663 !forc 10 15 -0.134866 5.403988 37.681014 0.000080 0.000000 -0.000658 0.000663 STRESS TENSOR KI 0.0043545848 0.0000000000 0.0000100118 0.0000000000 0.0043671217 -0.0000000000 0.0000100118 -0.0000000000 0.0044269016 STRESS TENSOR G1 -0.0004320577 -0.0000000000 -0.0000046285 -0.0000000000 -0.0004303338 0.0000000000 -0.0000046285 0.0000000000 -0.0004424661 STRESS TENSOR G2 0.0003061762 0.0000000000 0.0000030670 0.0000000000 0.0003060862 -0.0000000000 0.0000030670 -0.0000000000 0.0003124527 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014730177 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014730177 0.0000000000 -0.0000000000 0.0000000000 -0.0014730177 STRESS TENSOR XC -0.0015988993 -0.0000000000 -0.0000015615 -0.0000000000 -0.0015972653 0.0000000000 -0.0000015615 0.0000000000 -0.0016030311 STRESS TENSOR LO -0.1132500227 -0.0000000000 0.0010519550 -0.0000000000 -0.1152220441 0.0000000000 0.0010519550 0.0000000000 0.1087213164 STRESS TENSOR HA 0.0544999218 0.0000000000 -0.0003400655 0.0000000000 0.0553239600 -0.0000000000 -0.0003400655 -0.0000000000 -0.0537733742 STRESS TENSOR NL 0.0053317016 0.0000000000 -0.0000536677 0.0000000000 0.0053348787 -0.0000000000 -0.0000536677 -0.0000000000 0.0052997771 STRESS TENSOR EW 0.0506630735 0.0000000000 -0.0006659125 0.0000000000 0.0517920234 -0.0000000000 -0.0006659125 -0.0000000000 -0.0630722623 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000003597 -0.0000000000 0.0000007596 -0.0000000000 -0.0000013255 0.0000000000 0.0000007596 0.0000000000 -0.0000006724 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000003597 -0.0000000000 0.0000007596 -0.0000000000 -0.0000013255 0.0000000000 0.0000007596 0.0000000000 -0.0000006724 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.28877871 5.40398844 12.03297952 0.3025047 0.7500000 0.2703804 !ion 2 8.40974710 5.40398844 10.62034588 0.5916772 0.7500000 0.2387947 !ion 3 3.80794020 1.80132948 9.29691630 0.2684293 0.2500000 0.2089179 !ion 4 10.47208857 1.80132948 9.12141758 0.7363025 0.2500000 0.2052014 !ion 5 0.06174673 1.80132948 6.84682550 0.0051247 0.2500000 0.1537675 !ion 6 6.98852203 1.80132948 6.17432713 0.4913797 0.2500000 0.1388984 !ion 7 -0.00056604 5.40398844 4.20259922 0.0004448 0.7500000 0.0943816 !ion 8 7.13342090 5.40398844 3.60175654 0.5012565 0.7500000 0.0811287 !ion 9 3.37026971 5.40398844 1.29135147 0.2367773 0.7500000 0.0291148 !ion 10 10.88255750 5.40398844 1.27901488 0.7642175 0.7500000 0.0290913 !ion 11 9.88101619 1.80132948 32.47345645 0.6974953 0.2500000 0.7296196 !ion 12 5.76004780 1.80132948 33.88609008 0.4083228 0.2500000 0.7612053 !ion 13 10.36185470 5.40398844 35.20951967 0.7315707 0.7500000 0.7910821 !ion 14 3.69770633 5.40398844 35.38501839 0.2636975 0.7500000 0.7947986 !ion 15 -0.13486559 5.40398844 37.68101432 -0.0051247 0.7500000 0.8462325 !ion 16 7.18127287 5.40398844 38.33210883 0.5086203 0.7500000 0.8611016 !ion 17 -0.07255282 1.80132948 40.32524060 -0.0004448 0.2500000 0.9056184 !ion 18 7.03637400 1.80132948 40.90467943 0.4987435 0.2500000 0.9188713 !ion 19 10.79952519 1.80132948 43.21508450 0.7632227 0.2500000 0.9708852 !ion 20 3.28723740 1.80132948 43.22742109 0.2357825 0.2500000 0.9709087 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.06552408 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.013263 0.024054 0.031127 0.078368 0.089786 0.106165 ik = 2 0.037156 0.050005 0.056633 0.105960 0.107247 0.137234 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07700 3 1 2 15 m_ES_Vnonlocal_W 0.03500 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 36 3 4 11 betar_dot_Psi 0.02300 10 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01400 2 6 7 10 modified_gram_schmidt 0.01300 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00500 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 23 m_CD_hardpart 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.302505 0.750000 0.270380 4.2888 5.4040 12.0330 1 1 1 !** 2 0.591677 0.750000 0.238795 8.4097 5.4040 10.6203 1 1 1 !** 3 0.268429 0.250000 0.208918 3.8079 1.8013 9.2969 1 1 1 !** 4 0.736302 0.250000 0.205201 10.4721 1.8013 9.1214 1 1 1 !** 5 0.005125 0.250000 0.153768 0.0617 1.8013 6.8468 1 1 1 !** 6 0.491380 0.250000 0.138898 6.9885 1.8013 6.1743 1 1 1 !** 7 0.000445 0.750000 0.094382 -0.0006 5.4040 4.2026 1 1 1 !** 8 0.501256 0.750000 0.081129 7.1334 5.4040 3.6018 1 1 1 !** 9 0.236777 0.750000 0.029115 3.3703 5.4040 1.2914 1 1 1 !** 10 0.764218 0.750000 0.029091 10.8826 5.4040 1.2790 1 1 1 !** 11 0.697495 0.250000 0.729620 9.8810 1.8013 32.4735 1 1 1 !** 12 0.408323 0.250000 0.761205 5.7600 1.8013 33.8861 1 1 1 !** 13 0.731571 0.750000 0.791082 10.3619 5.4040 35.2095 1 1 1 !** 14 0.263698 0.750000 0.794799 3.6977 5.4040 35.3850 1 1 1 !** 15 -0.005125 0.750000 0.846232 -0.1349 5.4040 37.6810 1 1 1 !** 16 0.508620 0.750000 0.861102 7.1813 5.4040 38.3321 1 1 1 !** 17 -0.000445 0.250000 0.905618 -0.0726 1.8013 40.3252 1 1 1 !** 18 0.498744 0.250000 0.918871 7.0364 1.8013 40.9047 1 1 1 !** 19 0.763223 0.250000 0.970885 10.7995 1.8013 43.2151 1 1 1 !** 20 0.235782 0.250000 0.970909 3.2872 1.8013 43.2274 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2429137604 -0.0000000000 -0.0214038522 b_vector -0.0000000000 7.2053179159 -0.0000000000 c_vector -0.0731188604 0.0000000000 44.5278398186 -- stress tensor obtained from iteration_unit_cell 321 -- 0.0000003597 -0.0000000000 0.0000007596 -0.0000000000 -0.0000013255 0.0000000000 0.0000007596 0.0000000000 -0.0000006724 -- current cps and pos -- 4.2887787126 5.4039884369 12.0329795196 0.3025047185 0.7500000000 0.2703803808 8.4097471012 5.4039884369 10.6203458821 0.5916772113 0.7500000000 0.2387946529 3.8079402026 1.8013294790 9.2969162966 0.2684293470 0.2500000000 0.2089178760 10.4720885654 1.8013294790 9.1214175772 0.7363024756 0.2500000000 0.2052014498 0.0617467291 1.8013294790 6.8468255027 0.0051246561 0.2500000000 0.1537675130 6.9885220296 1.8013294790 6.1743271322 0.4913796600 0.2500000000 0.1388983740 -0.0005660394 5.4039884369 4.2025992190 0.0004447851 0.7500000000 0.0943815994 7.1334209040 5.4039884369 3.6017565413 0.5012564888 0.7500000000 0.0811286911 3.3702697069 5.4039884369 1.2913514674 0.2367772919 0.7500000000 0.0291148059 10.8825574988 5.4039884369 1.2790148804 0.7642175473 0.7500000000 0.0290912850 9.8810161874 1.8013294790 32.4734564468 0.6974952815 0.2500000000 0.7296196192 5.7600477988 1.8013294790 33.8860900844 0.4083227887 0.2500000000 0.7612053471 10.3618546974 5.4039884369 35.2095196698 0.7315706530 0.7500000000 0.7910821240 3.6977063346 5.4039884369 35.3850183893 0.2636975244 0.7500000000 0.7947985502 -0.1348655895 5.4039884369 37.6810143160 -0.0051246561 0.7500000000 0.8462324870 7.1812728704 5.4039884369 38.3321088343 0.5086203400 0.7500000000 0.8611016260 -0.0725528210 1.8013294790 40.3252405996 -0.0004447851 0.2500000000 0.9056184006 7.0363739960 1.8013294790 40.9046794251 0.4987435112 0.2500000000 0.9188713089 10.7995251931 1.8013294790 43.2150844990 0.7632227081 0.2500000000 0.9708851941 3.2872374012 1.8013294790 43.2274210860 0.2357824527 0.2500000000 0.9709087150 -- max. stress : 0.0000013255 -- -- force acting on the unit cell -- a_vector 0.0000051064 0.0000000000 0.0000108332 b_vector -0.0000000000 -0.0000095507 0.0000000000 c_vector 0.0000337968 -0.0000000000 -0.0000299973 -- BFGS force acting on the unit cell -- a_vector 0.0002196958 -0.0000000000 0.0000078238 b_vector -0.0000000000 0.0001356778 -0.0000000000 c_vector 0.0000186911 0.0000000000 -0.0029432630 max: 0.0029432630 -- new lattice -- a_vector 14.2431334561 -0.0000000000 -0.0213960284 b_vector -0.0000000000 7.2054535937 -0.0000000000 c_vector -0.0731001693 0.0000000000 44.5248965556 -- new cps and pos -- 4.2888502253 5.4040901953 12.0321860858 0.3025047185 0.7500000000 0.2703803808 8.4098815535 5.4040901953 10.6196476757 0.5916772113 0.7500000000 0.2387946529 3.8080030803 1.8013633984 9.2963034965 0.2684293470 0.2500000000 0.2089178760 10.4722541634 1.8013633984 9.1208193760 0.7363024756 0.2500000000 0.2052014498 0.0617507291 1.8013633984 6.8463729645 0.0051246561 0.2500000000 0.1537675130 6.9886325798 1.8013633984 6.1739221622 0.4913796600 0.2500000000 0.1388983740 -0.0005641775 5.4040901953 4.2023214326 0.0004447851 0.7500000000 0.0943815994 7.1335325443 5.4040901953 3.6015216800 0.5012564888 0.7500000000 0.0811286911 3.3703222701 5.4040901953 1.2912676274 0.2367772919 0.7500000000 0.0291148059 10.8827259379 5.4040901953 1.2789352362 0.7642175473 0.7500000000 0.0290912850 9.8811830616 1.8013633984 32.4713144414 0.6974952815 0.2500000000 0.7296196192 5.7601517334 1.8013633984 33.8838528515 0.4083227887 0.2500000000 0.7612053471 10.3620302066 5.4040901953 35.2071970307 0.7315706530 0.7500000000 0.7910821240 3.6977791235 5.4040901953 35.3826811512 0.2636975244 0.7500000000 0.7947985502 -0.1348508983 5.4040901953 37.6785235911 -0.0051246561 0.7500000000 0.8462324870 7.1814007071 5.4040901953 38.3295783650 0.5086203400 0.7500000000 0.8611016260 -0.0725359917 1.8013633984 40.3225751230 -0.0004447851 0.2500000000 0.9056184006 7.0365007426 1.8013633984 40.9019788472 0.4987435112 0.2500000000 0.9188713089 10.7997110168 1.8013633984 43.2122328998 0.7632227081 0.2500000000 0.9708851941 3.2873073489 1.8013633984 43.2245652910 0.2357824527 0.2500000000 0.9709087150 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4411 0.0000 0.0002 14.2431 -0.0000 -0.0731 0.0000 0.8720 0.0000 -0.0000 7.2055 0.0000 0.0007 -0.0000 0.1411 -0.0214 -0.0000 44.5249 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.24315 a2= 7.20545 a3= 44.52496 a.u. a = 90.00000 b = 90.18014 g = 90.00000 deg. axis angle 19.65690 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4411 0.0000 0.0002 14.2431 -0.0000 -0.0731 0.0000 0.8720 0.0000 -0.0000 7.2055 0.0000 0.0007 -0.0000 0.1411 -0.0214 -0.0000 44.5249 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.288850225 5.404090195 12.032186086 0.000000000 2 8.409881553 5.404090195 10.619647676 0.000000000 3 3.808003080 1.801363398 9.296303496 0.000000000 4 10.472254163 1.801363398 9.120819376 0.000000000 5 0.061750729 1.801363398 6.846372965 0.000000000 6 6.988632580 1.801363398 6.173922162 0.000000000 7 -0.000564178 5.404090195 4.202321433 0.000000000 8 7.133532544 5.404090195 3.601521680 0.000000000 9 3.370322270 5.404090195 1.291267627 0.000000000 10 10.882725938 5.404090195 1.278935236 0.000000000 11 9.881183062 1.801363398 32.471314441 0.000000000 12 5.760151733 1.801363398 33.883852851 0.000000000 13 10.362030207 5.404090195 35.207197031 0.000000000 14 3.697779123 5.404090195 35.382681151 0.000000000 15 -0.134850898 5.404090195 37.678523591 0.000000000 16 7.181400707 5.404090195 38.329578365 0.000000000 17 -0.072535992 1.801363398 40.322575123 0.000000000 18 7.036500743 1.801363398 40.901978847 0.000000000 19 10.799711017 1.801363398 43.212232900 0.000000000 20 3.287307349 1.801363398 43.224565291 0.000000000 === Symmetrized internal coordinates === 1 0.302504719 0.750000000 0.270380381 2 0.591677211 0.750000000 0.238794653 3 0.268429347 0.250000000 0.208917876 4 0.736302476 0.250000000 0.205201450 5 0.005124656 0.250000000 0.153767513 6 0.491379660 0.250000000 0.138898374 7 0.000444785 0.750000000 0.094381599 8 0.501256489 0.750000000 0.081128691 9 0.236777292 0.750000000 0.029114806 10 0.764217547 0.750000000 0.029091285 11 0.697495281 0.250000000 0.729619619 12 0.408322789 0.250000000 0.761205347 13 0.731570653 0.750000000 0.791082124 14 0.263697524 0.750000000 0.794798550 15 -0.005124656 0.750000000 0.846232487 16 0.508620340 0.750000000 0.861101626 17 -0.000444785 0.250000000 0.905618401 18 0.498743511 0.250000000 0.918871309 19 0.763222708 0.250000000 0.970885194 20 0.235782453 0.250000000 0.970908715 === Lattice parameters === a ,b ,c = 14.24314953 7.20545359 44.52495656 Bohr alpha,beta,gamma = 90.00000000 90.18013672 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 3.6027 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 3.6027 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 57 KNXP,KNYP,KNZP = 19 10 57 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 57 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 4957 39475 39475 !pwBS kgp_reduced = 39475 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 39475 !kgp = 39475 !kgp_reduced = 39475 !|| ista_kngp, iend_kngp = 1, 1974, mp_kngp = 1974, kngp = 39475 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 768 n_rGpv = 19 10 57 mmdim = 38 20 114 !pwBS: g_list size = 38 20 114 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 261605440 262838208 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 273280192 262847168 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3270 0.0704 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1090 0.0704 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 4962 4962 6159 !# JJT(=sum(iba)) = 9882 MEAN GRV = 3.99998329 !# pwbs kg_gamma = 0 ! iba( 1) = 4920, nbase( 4920, 1) = 6159 ! iba( 2) = 4962, nbase( 4962, 2) = 5597 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 1974, mp_kgpm = 1974, kgpm = 39475 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4920 <> !|| ik = 2 iba( 2) = 4962 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002089493676 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2089493676D-02 alf = 2.166667 aamin = 13.000000 ! kg = 39475 newldg = 13143 Ewald sum = 0.179938533082D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.83400 1 1 2 8 m_XC_cal_potential 0.09000 4 2 3 15 m_ES_Vnonlocal_W 0.03500 8 3 4 13 m_ES_WF_in_Rspace(1) 0.03200 42 4 5 11 betar_dot_Psi 0.02700 12 5 6 2 m_PP_vanderbilt_type 0.01700 2 6 7 10 modified_gram_schmidt 0.01600 4 7 8 26 m_Force_term_drv_of_flmt 0.01600 1 8 9 16 evolve_WFs_in_subspace 0.01400 2 9 10 4 m_PP_local_part 0.01300 1 10 11 12 energy_eigen_values 0.01100 4 11 12 22 m_CD_softpart 0.00700 1 12 13 25 m_CD_mix_pulay 0.00100 1 13 14 23 m_CD_hardpart 0.00100 1 14 15 30 m_CD_wd_chgq 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 11904 322 1 1 ---- TOTAL ENERGY FOR 11904 -TH ITER= -49.635522288208 edel = 0.289697D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.316923083744 HA= 195.797695462035 XC= -22.041084318522 LO= -472.520735611705 NL= 17.873562391090 EW= 179.938533081854 PC= 0.000000000000 EN= -0.000416376705 PHYSICALLY CORRECT ENERGY = -49.635314099856 ### Warning(4202): Number of <> = 1223, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines (11904) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06100 23.74 6 1 2 17 decide_correction_vector 0.05400 21.01 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.34 54 3 4 20 prepare_Hloc_phi 0.04000 15.56 6 4 5 15 m_ES_Vnonlocal_W 0.03500 13.62 8 5 6 8 m_XC_cal_potential 0.02400 9.34 2 6 7 11 betar_dot_Psi 0.02100 8.17 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.84 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.67 6 9 10 22 m_CD_softpart 0.00800 3.11 1 10 Total cputime of ( 11904 )-th iteration 0.25700 / 2580.267 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11905 322 1 2 ---- TOTAL ENERGY FOR 11905 -TH ITER= -75.883066375773 edel = -0.262475D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.719646320826 HA= 277.441860597456 XC= -24.259258842553 LO= -562.435055778064 NL= 20.711208244707 EW= 179.938533081854 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 48, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11906 322 1 3 ---- TOTAL ENERGY FOR 11906 -TH ITER= -77.771548874651 edel = -0.188848D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.666098680237 HA= 272.477899571012 XC= -24.381486681489 LO= -557.089932589144 NL= 19.617339062878 EW= 179.938533081854 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11907 322 1 4 ---- TOTAL ENERGY FOR 11907 -TH ITER= -78.210979597299 edel = -0.439431D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.207999020910 HA= 269.417151574244 XC= -24.272935047611 LO= -553.387626963045 NL= 18.885898736349 EW= 179.938533081854 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11908 322 1 5 ---- TOTAL ENERGY FOR 11908 -TH ITER= -78.429928280214 edel = -0.218949D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.337897831068 HA= 266.135820447148 XC= -23.963017770606 LO= -548.528947467301 NL= 17.649785597623 EW= 179.938533081854 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11909 322 1 6 ---- TOTAL ENERGY FOR 11909 -TH ITER= -78.459782322376 edel = -0.298540D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.325346121190 HA= 265.450487696229 XC= -23.956654434786 LO= -547.815351780668 NL= 17.597856993805 EW= 179.938533081854 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11910 322 1 7 ---- TOTAL ENERGY FOR 11910 -TH ITER= -78.522065203238 edel = -0.622829D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.319362054606 HA= 263.249524620168 XC= -23.954788801092 LO= -545.572851178748 NL= 17.498155019973 EW= 179.938533081854 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11911 322 1 8 ---- TOTAL ENERGY FOR 11911 -TH ITER= -78.541945219302 edel = -0.198800D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.253518125861 HA= 262.379654766146 XC= -23.930823148742 LO= -544.621320800301 NL= 17.438492755880 EW= 179.938533081854 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 162, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines (11911) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06700 25.00 6 1 2 17 decide_correction_vector 0.05700 21.27 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04000 14.93 54 3 4 20 prepare_Hloc_phi 0.04000 14.93 6 4 5 15 m_ES_Vnonlocal_W 0.03500 13.06 8 5 6 8 m_XC_cal_potential 0.02400 8.96 2 6 7 11 betar_dot_Psi 0.02100 7.84 10 7 8 16 evolve_WFs_in_subspace 0.01600 5.97 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01400 5.22 6 9 10 22 m_CD_softpart 0.00800 2.99 1 10 Total cputime of ( 11911 )-th iteration 0.26800 / 2582.081 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11912 322 1 9 ---- TOTAL ENERGY FOR 11912 -TH ITER= -78.580553261370 edel = -0.386080D-01 : SOLVER = SUBMAT + RMM3 KI= 30.169808055725 HA= 259.882214460388 XC= -23.899003990720 LO= -542.090171133255 NL= 17.418066264638 EW= 179.938533081854 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1129, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines (11912) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03100 19.75 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02800 17.83 36 2 3 8 m_XC_cal_potential 0.02300 14.65 2 3 4 11 betar_dot_Psi 0.02200 14.01 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.55 2 5 6 10 modified_gram_schmidt 0.01400 8.92 2 6 7 22 m_CD_softpart 0.00700 4.46 1 7 8 12 energy_eigen_values 0.00500 3.18 2 8 9 23 m_CD_hardpart 0.00100 0.64 1 9 Total cputime of ( 11912 )-th iteration 0.15700 / 2582.239 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11913 322 1 10 ---- TOTAL ENERGY FOR 11913 -TH ITER= -78.592031857303 edel = -0.114786D-01 : SOLVER = SUBMAT + RMM3 KI= 30.122221150066 HA= 258.552033552549 XC= -23.881705077010 LO= -540.722030846572 NL= 17.398916281810 EW= 179.938533081854 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 343, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11914 322 1 11 ---- TOTAL ENERGY FOR 11914 -TH ITER= -78.593603708313 edel = -0.157185D-02 : SOLVER = SUBMAT + RMM3 KI= 30.130761677404 HA= 258.740019996825 XC= -23.884039251513 LO= -540.923004858360 NL= 17.404125645477 EW= 179.938533081854 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2561, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11915 322 1 12 ---- TOTAL ENERGY FOR 11915 -TH ITER= -78.596634937459 edel = -0.303123D-02 : SOLVER = SUBMAT + RMM3 KI= 30.125749815461 HA= 257.993169823403 XC= -23.881169887570 LO= -540.177685264058 NL= 17.404767493450 EW= 179.938533081854 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3411, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11916 322 1 13 ---- TOTAL ENERGY FOR 11916 -TH ITER= -78.603717884056 edel = -0.708295D-02 : SOLVER = SUBMAT + RMM3 KI= 30.086174187489 HA= 256.727792527046 XC= -23.865671429053 LO= -538.882999800658 NL= 17.392453549267 EW= 179.938533081854 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3860, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11917 322 1 14 ---- TOTAL ENERGY FOR 11917 -TH ITER= -78.604679733423 edel = -0.961849D-03 : SOLVER = SUBMAT + RMM3 KI= 30.065428968027 HA= 256.073123737431 XC= -23.856779483090 LO= -538.207783337429 NL= 17.382797299785 EW= 179.938533081854 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2200, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11918 322 1 15 ---- TOTAL ENERGY FOR 11918 -TH ITER= -78.605032826647 edel = -0.353093D-03 : SOLVER = SUBMAT + RMM3 KI= 30.043523764897 HA= 256.033204678648 XC= -23.848900093650 LO= -538.137096790985 NL= 17.365702532589 EW= 179.938533081854 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1698, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11919 322 1 16 ---- TOTAL ENERGY FOR 11919 -TH ITER= -78.605041722002 edel = -0.889536D-05 : SOLVER = SUBMAT + RMM3 KI= 30.040055165579 HA= 256.015308121571 XC= -23.847940893560 LO= -538.118441155956 NL= 17.367443958510 EW= 179.938533081854 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11920 322 1 17 ---- TOTAL ENERGY FOR 11920 -TH ITER= -78.605179154623 edel = -0.137433D-03 : SOLVER = SUBMAT + RMM3 KI= 30.046061683812 HA= 256.188216598622 XC= -23.850638450825 LO= -538.298626822232 NL= 17.371274754147 EW= 179.938533081854 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11921 322 1 18 ---- TOTAL ENERGY FOR 11921 -TH ITER= -78.605172690513 edel = 0.646411D-05 : SOLVER = SUBMAT + RMM3 KI= 30.046071421914 HA= 256.227226953207 XC= -23.850620101732 LO= -538.337545362212 NL= 17.371161316457 EW= 179.938533081854 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11922 322 1 19 ---- TOTAL ENERGY FOR 11922 -TH ITER= -78.605199035646 edel = -0.263451D-04 : SOLVER = SUBMAT + RMM3 KI= 30.044312176874 HA= 256.184244107538 XC= -23.849812250649 LO= -538.293253788172 NL= 17.370777636909 EW= 179.938533081854 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11923 322 1 20 ---- TOTAL ENERGY FOR 11923 -TH ITER= -78.605211761701 edel = -0.127261D-04 : SOLVER = SUBMAT + RMM3 KI= 30.042972159654 HA= 256.127669563351 XC= -23.849268132175 LO= -538.235311360386 NL= 17.370192926001 EW= 179.938533081854 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11924 322 1 21 ---- TOTAL ENERGY FOR 11924 -TH ITER= -78.605213571836 edel = -0.181013D-05 : SOLVER = SUBMAT + RMM3 KI= 30.042423292090 HA= 256.097334834265 XC= -23.849041812816 LO= -538.204460437863 NL= 17.369997470634 EW= 179.938533081854 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11925 322 1 22 ---- TOTAL ENERGY FOR 11925 -TH ITER= -78.605213575509 edel = -0.367353D-08 : SOLVER = SUBMAT + RMM3 KI= 30.042241311643 HA= 256.089238138751 XC= -23.848963087338 LO= -538.196222135999 NL= 17.369959115580 EW= 179.938533081854 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11926 322 1 23 ---- TOTAL ENERGY FOR 11926 -TH ITER= -78.605214037893 edel = -0.462384D-06 : SOLVER = SUBMAT + RMM3 KI= 30.042320542950 HA= 256.091937162564 XC= -23.848994605838 LO= -538.199021610772 NL= 17.370011391348 EW= 179.938533081854 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11927 322 1 24 ---- TOTAL ENERGY FOR 11927 -TH ITER= -78.605214527896 edel = -0.490003D-06 : SOLVER = SUBMAT + RMM3 KI= 30.042591335857 HA= 256.101002346989 XC= -23.849102621945 LO= -538.208415595537 NL= 17.370176924886 EW= 179.938533081854 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11928 322 1 25 ---- TOTAL ENERGY FOR 11928 -TH ITER= -78.605214624529 edel = -0.966332D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042587125731 HA= 256.102177296113 XC= -23.849101809808 LO= -538.209581165514 NL= 17.370170847095 EW= 179.938533081854 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11929 322 1 26 ---- TOTAL ENERGY FOR 11929 -TH ITER= -78.605214686810 edel = -0.622810D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042650569464 HA= 256.107530758962 XC= -23.849126462095 LO= -538.214991740639 NL= 17.370189105645 EW= 179.938533081854 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11930 322 1 27 ---- TOTAL ENERGY FOR 11930 -TH ITER= -78.605214711685 edel = -0.248752D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042614878177 HA= 256.106808404866 XC= -23.849112286637 LO= -538.214232802835 NL= 17.370174012890 EW= 179.938533081854 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11931 322 1 28 ---- TOTAL ENERGY FOR 11931 -TH ITER= -78.605214724421 edel = -0.127360D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042583946401 HA= 256.105293779466 XC= -23.849099345005 LO= -538.212685610942 NL= 17.370159423805 EW= 179.938533081854 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11932 322 1 29 ---- TOTAL ENERGY FOR 11932 -TH ITER= -78.605214736554 edel = -0.121324D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042579229467 HA= 256.105113226738 XC= -23.849097412343 LO= -538.212503105291 NL= 17.370160243021 EW= 179.938533081854 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11933 322 1 30 ---- TOTAL ENERGY FOR 11933 -TH ITER= -78.605214742472 edel = -0.591785D-08 : SOLVER = SUBMAT + RMM3 KI= 30.042560009096 HA= 256.104326981510 XC= -23.849089657605 LO= -538.211694644095 NL= 17.370149486769 EW= 179.938533081854 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11934 322 1 31 ---- TOTAL ENERGY FOR 11934 -TH ITER= -78.605214741000 edel = 0.147148D-08 : SOLVER = SUBMAT + RMM3 KI= 30.042560606747 HA= 256.104441296900 XC= -23.849089891485 LO= -538.211810431931 NL= 17.370150596914 EW= 179.938533081854 PC= 0.000000000000 EN= 0.000000000000 edeltb = 0.1471D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 11934 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.288850 5.404090 12.032186 0.000312 0.000000 0.000913 0.000965 !forc 2 11 9.881183 1.801363 32.471314 -0.000312 0.000000 -0.000913 0.000965 !forc 3 4 10.472254 1.801363 9.120819 -0.000164 0.000000 0.000941 0.000955 !forc 4 14 3.697779 5.404090 35.382681 0.000164 0.000000 -0.000941 0.000955 !forc 5 12 5.760152 1.801363 33.883853 0.000034 0.000000 -0.000913 0.000913 !forc 6 2 8.409882 5.404090 10.619648 -0.000034 0.000000 0.000913 0.000913 !forc 7 13 10.362030 5.404090 35.207197 0.000047 0.000000 -0.000744 0.000746 !forc 8 3 3.808003 1.801363 9.296303 -0.000047 0.000000 0.000744 0.000746 !forc 9 5 0.061751 1.801363 6.846373 -0.000079 0.000000 0.000661 0.000666 !forc 10 15 -0.134851 5.404090 37.678524 0.000079 0.000000 -0.000661 0.000666 STRESS TENSOR KI 0.0043547143 -0.0000000000 0.0000100183 -0.0000000000 0.0043672459 0.0000000000 0.0000100183 0.0000000000 0.0044272063 STRESS TENSOR G1 -0.0004320689 0.0000000000 -0.0000046279 0.0000000000 -0.0004303438 -0.0000000000 -0.0000046279 -0.0000000000 -0.0004424864 STRESS TENSOR G2 0.0003061842 -0.0000000000 0.0000030666 -0.0000000000 0.0003060936 0.0000000000 0.0000030666 0.0000000000 0.0003124671 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014730738 0.0000000000 0.0000000000 0.0000000000 -0.0014730738 -0.0000000000 0.0000000000 -0.0000000000 -0.0014730738 STRESS TENSOR XC -0.0015989584 0.0000000000 -0.0000015613 0.0000000000 -0.0015973241 -0.0000000000 -0.0000015613 -0.0000000000 -0.0016030931 STRESS TENSOR LO -0.1132421448 0.0000000000 0.0010517461 0.0000000000 -0.1152142100 0.0000000000 0.0010517461 0.0000000000 0.1087135855 STRESS TENSOR HA 0.0544958063 -0.0000000000 -0.0003399767 -0.0000000000 0.0553198740 -0.0000000000 -0.0003399767 -0.0000000000 -0.0537693256 STRESS TENSOR NL 0.0053319215 -0.0000000000 -0.0000536724 -0.0000000000 0.0053350757 0.0000000000 -0.0000536724 0.0000000000 0.0052999501 STRESS TENSOR EW 0.0506590171 -0.0000000000 -0.0006657897 -0.0000000000 0.0517879965 -0.0000000000 -0.0006657897 -0.0000000000 -0.0630688500 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000003559 0.0000000000 0.0000007641 0.0000000000 -0.0000013421 -0.0000000000 0.0000007641 -0.0000000000 -0.0000005268 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000003559 0.0000000000 0.0000007641 0.0000000000 -0.0000013421 -0.0000000000 0.0000007641 -0.0000000000 -0.0000005268 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.28885023 5.40409020 12.03218609 0.3025047 0.7500000 0.2703804 !ion 2 8.40988155 5.40409020 10.61964768 0.5916772 0.7500000 0.2387947 !ion 3 3.80800308 1.80136340 9.29630350 0.2684293 0.2500000 0.2089179 !ion 4 10.47225416 1.80136340 9.12081938 0.7363025 0.2500000 0.2052014 !ion 5 0.06175073 1.80136340 6.84637296 0.0051247 0.2500000 0.1537675 !ion 6 6.98863258 1.80136340 6.17392216 0.4913797 0.2500000 0.1388984 !ion 7 -0.00056418 5.40409020 4.20232143 0.0004448 0.7500000 0.0943816 !ion 8 7.13353254 5.40409020 3.60152168 0.5012565 0.7500000 0.0811287 !ion 9 3.37032227 5.40409020 1.29126763 0.2367773 0.7500000 0.0291148 !ion 10 10.88272594 5.40409020 1.27893524 0.7642175 0.7500000 0.0290913 !ion 11 9.88118306 1.80136340 32.47131444 0.6974953 0.2500000 0.7296196 !ion 12 5.76015173 1.80136340 33.88385285 0.4083228 0.2500000 0.7612053 !ion 13 10.36203021 5.40409020 35.20719703 0.7315707 0.7500000 0.7910821 !ion 14 3.69777912 5.40409020 35.38268115 0.2636975 0.7500000 0.7947986 !ion 15 -0.13485090 5.40409020 37.67852359 -0.0051247 0.7500000 0.8462325 !ion 16 7.18140071 5.40409020 38.32957837 0.5086203 0.7500000 0.8611016 !ion 17 -0.07253599 1.80136340 40.32257512 -0.0004448 0.2500000 0.9056184 !ion 18 7.03650074 1.80136340 40.90197885 0.4987435 0.2500000 0.9188713 !ion 19 10.79971102 1.80136340 43.21223290 0.7632227 0.2500000 0.9708852 !ion 20 3.28730735 1.80136340 43.22456529 0.2357825 0.2500000 0.9709087 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.06143459 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.013268 0.024067 0.031142 0.078377 0.089797 0.106178 ik = 2 0.037166 0.050021 0.056647 0.105967 0.107252 0.137228 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.03300 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02800 36 3 4 11 betar_dot_Psi 0.02300 10 4 5 26 m_Force_term_drv_of_flmt 0.01500 1 5 6 16 evolve_WFs_in_subspace 0.01400 2 6 7 10 modified_gram_schmidt 0.01300 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00600 2 9 10 25 m_CD_mix_pulay 0.00200 1 10 11 30 m_CD_wd_chgq 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.302505 0.750000 0.270380 4.2889 5.4041 12.0322 1 1 1 !** 2 0.591677 0.750000 0.238795 8.4099 5.4041 10.6196 1 1 1 !** 3 0.268429 0.250000 0.208918 3.8080 1.8014 9.2963 1 1 1 !** 4 0.736302 0.250000 0.205201 10.4723 1.8014 9.1208 1 1 1 !** 5 0.005125 0.250000 0.153768 0.0618 1.8014 6.8464 1 1 1 !** 6 0.491380 0.250000 0.138898 6.9886 1.8014 6.1739 1 1 1 !** 7 0.000445 0.750000 0.094382 -0.0006 5.4041 4.2023 1 1 1 !** 8 0.501256 0.750000 0.081129 7.1335 5.4041 3.6015 1 1 1 !** 9 0.236777 0.750000 0.029115 3.3703 5.4041 1.2913 1 1 1 !** 10 0.764218 0.750000 0.029091 10.8827 5.4041 1.2789 1 1 1 !** 11 0.697495 0.250000 0.729620 9.8812 1.8014 32.4713 1 1 1 !** 12 0.408323 0.250000 0.761205 5.7602 1.8014 33.8839 1 1 1 !** 13 0.731571 0.750000 0.791082 10.3620 5.4041 35.2072 1 1 1 !** 14 0.263698 0.750000 0.794799 3.6978 5.4041 35.3827 1 1 1 !** 15 -0.005125 0.750000 0.846232 -0.1349 5.4041 37.6785 1 1 1 !** 16 0.508620 0.750000 0.861102 7.1814 5.4041 38.3296 1 1 1 !** 17 -0.000445 0.250000 0.905618 -0.0725 1.8014 40.3226 1 1 1 !** 18 0.498744 0.250000 0.918871 7.0365 1.8014 40.9020 1 1 1 !** 19 0.763223 0.250000 0.970885 10.7997 1.8014 43.2122 1 1 1 !** 20 0.235782 0.250000 0.970909 3.2873 1.8014 43.2246 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2431334561 -0.0000000000 -0.0213960284 b_vector -0.0000000000 7.2054535937 -0.0000000000 c_vector -0.0731001693 0.0000000000 44.5248965556 -- stress tensor obtained from iteration_unit_cell 322 -- 0.0000003559 0.0000000000 0.0000007641 0.0000000000 -0.0000013421 -0.0000000000 0.0000007641 -0.0000000000 -0.0000005268 -- current cps and pos -- 4.2888502253 5.4040901953 12.0321860858 0.3025047185 0.7500000000 0.2703803808 8.4098815535 5.4040901953 10.6196476757 0.5916772113 0.7500000000 0.2387946529 3.8080030803 1.8013633984 9.2963034965 0.2684293470 0.2500000000 0.2089178760 10.4722541634 1.8013633984 9.1208193760 0.7363024756 0.2500000000 0.2052014498 0.0617507291 1.8013633984 6.8463729645 0.0051246561 0.2500000000 0.1537675130 6.9886325798 1.8013633984 6.1739221622 0.4913796600 0.2500000000 0.1388983740 -0.0005641775 5.4040901953 4.2023214326 0.0004447851 0.7500000000 0.0943815994 7.1335325443 5.4040901953 3.6015216800 0.5012564888 0.7500000000 0.0811286911 3.3703222701 5.4040901953 1.2912676274 0.2367772919 0.7500000000 0.0291148059 10.8827259379 5.4040901953 1.2789352362 0.7642175473 0.7500000000 0.0290912850 9.8811830616 1.8013633984 32.4713144414 0.6974952815 0.2500000000 0.7296196192 5.7601517334 1.8013633984 33.8838528515 0.4083227887 0.2500000000 0.7612053471 10.3620302066 5.4040901953 35.2071970307 0.7315706530 0.7500000000 0.7910821240 3.6977791235 5.4040901953 35.3826811512 0.2636975244 0.7500000000 0.7947985502 -0.1348508983 5.4040901953 37.6785235911 -0.0051246561 0.7500000000 0.8462324870 7.1814007071 5.4040901953 38.3295783650 0.5086203400 0.7500000000 0.8611016260 -0.0725359917 1.8013633984 40.3225751230 -0.0004447851 0.2500000000 0.9056184006 7.0365007426 1.8013633984 40.9019788472 0.4987435112 0.2500000000 0.9188713089 10.7997110168 1.8013633984 43.2122328998 0.7632227081 0.2500000000 0.9708851941 3.2873073489 1.8013633984 43.2245652910 0.2357824527 0.2500000000 0.9709087150 -- max. stress : 0.0000013421 -- -- force acting on the unit cell -- a_vector 0.0000050528 0.0000000000 0.0000108947 b_vector -0.0000000000 -0.0000096701 0.0000000000 c_vector 0.0000339961 -0.0000000000 -0.0000235101 -- BFGS force acting on the unit cell -- a_vector 0.0001754611 -0.0000000000 0.0000194228 b_vector -0.0000000000 0.0000948479 -0.0000000000 c_vector 0.0000561114 0.0000000000 -0.0023510265 max: 0.0023510265 -- new lattice -- a_vector 14.2433089173 -0.0000000000 -0.0213766055 b_vector -0.0000000000 7.2055484416 -0.0000000000 c_vector -0.0730440579 0.0000000000 44.5225455291 -- new cps and pos -- 4.2889184745 5.4041613312 12.0315562898 0.3025047185 0.7500000000 0.2703803808 8.4099987689 5.4041613312 10.6190977552 0.5916772113 0.7500000000 0.2387946529 3.8080619019 1.8013871104 9.2958175387 0.2684293470 0.2500000000 0.2089178760 10.4723948700 1.8013871104 9.1203512430 0.7363024756 0.2500000000 0.2052014498 0.0617602564 1.8013871104 6.8460115525 0.0051246561 0.2500000000 0.1537675130 6.9887265916 1.8013871104 6.1736051524 0.4913796600 0.2500000000 0.1388983740 -0.0005588036 5.4041613312 4.2020995476 0.0004447851 0.7500000000 0.0943815994 7.1336250476 5.4041613312 3.6013406801 0.5012564888 0.7500000000 0.0811286911 3.3703654490 5.4041613312 1.2912037766 0.2367772919 0.7500000000 0.0291148059 10.8828616608 5.4041613312 1.2788816851 0.7642175473 0.7500000000 0.0290912850 9.8813463849 1.8013871104 32.4696126337 0.6974952815 0.2500000000 0.7296196192 5.7602660905 1.8013871104 33.8820711683 0.4083227887 0.2500000000 0.7612053471 10.3622029575 5.4041613312 35.2053513848 0.7315706530 0.7500000000 0.7910821240 3.6978699894 5.4041613312 35.3808176805 0.2636975244 0.7500000000 0.7947985502 -0.1348043142 5.4041613312 37.6765339765 -0.0051246561 0.7500000000 0.8462324870 7.1815382678 5.4041613312 38.3275637711 0.5086203400 0.7500000000 0.8611016260 -0.0724852543 1.8013871104 40.3204459815 -0.0004447851 0.2500000000 0.9056184006 7.0366398118 1.8013871104 40.8998282434 0.4987435112 0.2500000000 0.9188713089 10.7998994105 1.8013871104 43.2099651469 0.7632227081 0.2500000000 0.9708851941 3.2874031986 1.8013871104 43.2222872384 0.2357824527 0.2500000000 0.9709087150 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4411 0.0000 0.0002 14.2433 -0.0000 -0.0730 0.0000 0.8720 0.0000 -0.0000 7.2055 0.0000 0.0007 -0.0000 0.1411 -0.0214 -0.0000 44.5225 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.24332 a2= 7.20555 a3= 44.52261 a.u. a = 90.00000 b = 90.17999 g = 90.00000 deg. axis angle 19.65814 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4411 0.0000 0.0002 14.2433 -0.0000 -0.0730 0.0000 0.8720 0.0000 -0.0000 7.2055 0.0000 0.0007 -0.0000 0.1411 -0.0214 -0.0000 44.5225 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.288918475 5.404161331 12.031556290 0.000000000 2 8.409998769 5.404161331 10.619097755 0.000000000 3 3.808061902 1.801387110 9.295817539 0.000000000 4 10.472394870 1.801387110 9.120351243 0.000000000 5 0.061760256 1.801387110 6.846011553 0.000000000 6 6.988726592 1.801387110 6.173605152 0.000000000 7 -0.000558804 5.404161331 4.202099548 0.000000000 8 7.133625048 5.404161331 3.601340680 0.000000000 9 3.370365449 5.404161331 1.291203777 0.000000000 10 10.882861661 5.404161331 1.278881685 0.000000000 11 9.881346385 1.801387110 32.469612634 0.000000000 12 5.760266090 1.801387110 33.882071168 0.000000000 13 10.362202958 5.404161331 35.205351385 0.000000000 14 3.697869989 5.404161331 35.380817680 0.000000000 15 -0.134804314 5.404161331 37.676533977 0.000000000 16 7.181538268 5.404161331 38.327563771 0.000000000 17 -0.072485254 1.801387110 40.320445981 0.000000000 18 7.036639812 1.801387110 40.899828243 0.000000000 19 10.799899410 1.801387110 43.209965147 0.000000000 20 3.287403199 1.801387110 43.222287238 0.000000000 === Symmetrized internal coordinates === 1 0.302504719 0.750000000 0.270380381 2 0.591677211 0.750000000 0.238794653 3 0.268429347 0.250000000 0.208917876 4 0.736302476 0.250000000 0.205201450 5 0.005124656 0.250000000 0.153767513 6 0.491379660 0.250000000 0.138898374 7 0.000444785 0.750000000 0.094381599 8 0.501256489 0.750000000 0.081128691 9 0.236777292 0.750000000 0.029114806 10 0.764217547 0.750000000 0.029091285 11 0.697495281 0.250000000 0.729619619 12 0.408322789 0.250000000 0.761205347 13 0.731570653 0.750000000 0.791082124 14 0.263697524 0.750000000 0.794798550 15 -0.005124656 0.750000000 0.846232487 16 0.508620340 0.750000000 0.861101626 17 -0.000444785 0.250000000 0.905618401 18 0.498743511 0.250000000 0.918871309 19 0.763222708 0.250000000 0.970885194 20 0.235782453 0.250000000 0.970908715 === Lattice parameters === a ,b ,c = 14.24332496 7.20554844 44.52260545 Bohr alpha,beta,gamma = 90.00000000 90.17999028 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 3.6028 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 3.6028 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 57 KNXP,KNYP,KNZP = 19 10 57 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 57 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 4957 39479 39479 !pwBS kgp_reduced = 39479 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 39479 !kgp = 39479 !kgp_reduced = 39479 !|| ista_kngp, iend_kngp = 1, 1974, mp_kngp = 1974, kngp = 39479 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 768 n_rGpv = 19 10 57 mmdim = 38 20 114 !pwBS: g_list size = 38 20 114 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 268925760 266778816 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 268929408 266766016 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3270 0.0704 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1090 0.0704 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 4960 4960 6159 !# JJT(=sum(iba)) = 9879 MEAN GRV = 3.99955896 !# pwbs kg_gamma = 0 ! iba( 1) = 4919, nbase( 4919, 1) = 6159 ! iba( 2) = 4960, nbase( 4960, 2) = 5597 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 1974, mp_kgpm = 1974, kgpm = 39479 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4919 <> !|| ik = 2 iba( 2) = 4960 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002089550757 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2089550757D-02 alf = 2.166667 aamin = 13.000000 ! kg = 39479 newldg = 13143 Ewald sum = 0.179917357402D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.83600 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 13 m_ES_WF_in_Rspace(1) 0.03400 42 3 4 15 m_ES_Vnonlocal_W 0.03300 8 4 5 11 betar_dot_Psi 0.02900 12 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 10 modified_gram_schmidt 0.01600 4 7 8 26 m_Force_term_drv_of_flmt 0.01500 1 8 9 16 evolve_WFs_in_subspace 0.01400 2 9 10 4 m_PP_local_part 0.01300 1 10 11 12 energy_eigen_values 0.01200 4 11 12 22 m_CD_softpart 0.00700 1 12 13 25 m_CD_mix_pulay 0.00200 1 13 14 6 m_IS_structure_factor 0.00100 1 14 15 30 m_CD_wd_chgq 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 11935 323 1 1 ---- TOTAL ENERGY FOR 11935 -TH ITER= -50.435031929137 edel = 0.281702D+02 : SOLVER = SUBMAT + PKOSUGI KI= 50.735117422054 HA= 199.680957180653 XC= -22.050750992216 LO= -476.481897620301 NL= 17.764184678218 EW= 179.917357402454 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 724, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines (11935) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06400 24.06 6 1 2 17 decide_correction_vector 0.05700 21.43 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04100 15.41 54 3 4 15 m_ES_Vnonlocal_W 0.04100 15.41 8 4 5 20 prepare_Hloc_phi 0.03900 14.66 6 5 6 11 betar_dot_Psi 0.03000 11.28 10 6 7 8 m_XC_cal_potential 0.02400 9.02 2 7 8 16 evolve_WFs_in_subspace 0.01300 4.89 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00800 3.01 6 9 10 22 m_CD_softpart 0.00700 2.63 1 10 Total cputime of ( 11935 )-th iteration 0.26600 / 2587.040 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11936 323 1 2 ---- TOTAL ENERGY FOR 11936 -TH ITER= -76.251501980314 edel = -0.258165D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.695255748259 HA= 271.514964387072 XC= -24.264833680293 LO= -556.834122060996 NL= 20.719876223190 EW= 179.917357402454 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 9, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines (11936) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05900 22.96 6 1 2 17 decide_correction_vector 0.05600 21.79 6 2 3 15 m_ES_Vnonlocal_W 0.04100 15.95 8 3 4 13 m_ES_WF_in_Rspace(1) 0.03800 14.79 54 4 5 20 prepare_Hloc_phi 0.03700 14.40 6 5 6 11 betar_dot_Psi 0.03000 11.67 10 6 7 8 m_XC_cal_potential 0.02400 9.34 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.06 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00800 3.11 6 9 10 22 m_CD_softpart 0.00700 2.72 1 10 Total cputime of ( 11936 )-th iteration 0.25700 / 2587.297 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11937 323 1 3 ---- TOTAL ENERGY FOR 11937 -TH ITER= -77.826232788809 edel = -0.157473D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.629154962473 HA= 271.971494580082 XC= -24.377167313531 LO= -556.571039105930 NL= 19.603966685643 EW= 179.917357402454 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11938 323 1 4 ---- TOTAL ENERGY FOR 11938 -TH ITER= -78.197799017887 edel = -0.371566D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.191378307361 HA= 269.983559170414 XC= -24.268265301002 LO= -553.895292426585 NL= 18.873463829472 EW= 179.917357402454 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11939 323 1 5 ---- TOTAL ENERGY FOR 11939 -TH ITER= -78.433155800054 edel = -0.235357D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.337811573621 HA= 266.057390297537 XC= -23.963111312389 LO= -548.421265157381 NL= 17.638661396104 EW= 179.917357402454 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11940 323 1 6 ---- TOTAL ENERGY FOR 11940 -TH ITER= -78.466599450091 edel = -0.334437D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.341847276141 HA= 265.264706362418 XC= -23.962410239300 LO= -547.635041849189 NL= 17.606941597385 EW= 179.917357402454 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11941 323 1 7 ---- TOTAL ENERGY FOR 11941 -TH ITER= -78.525622463670 edel = -0.590230D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.299186348736 HA= 263.104685493670 XC= -23.947303663800 LO= -545.382355098217 NL= 17.482807053488 EW= 179.917357402454 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11942 323 1 8 ---- TOTAL ENERGY FOR 11942 -TH ITER= -78.539219927825 edel = -0.135975D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.270883178839 HA= 262.495630620428 XC= -23.936852453019 LO= -544.743979084222 NL= 17.457740407695 EW= 179.917357402454 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11943 323 1 9 ---- TOTAL ENERGY FOR 11943 -TH ITER= -78.570411971619 edel = -0.311920D-01 : SOLVER = SUBMAT + RMM3 KI= 30.191775059223 HA= 260.678551199970 XC= -23.906665375915 LO= -542.885432429435 NL= 17.434002172085 EW= 179.917357402454 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1109, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines (11943) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03800 24.05 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03000 18.99 36 2 3 11 betar_dot_Psi 0.02900 18.35 10 3 4 8 m_XC_cal_potential 0.02400 15.19 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.86 2 5 6 22 m_CD_softpart 0.00700 4.43 1 6 7 12 energy_eigen_values 0.00600 3.80 2 7 8 10 modified_gram_schmidt 0.00300 1.90 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 11943 )-th iteration 0.15800 / 2589.004 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11944 323 1 10 ---- TOTAL ENERGY FOR 11944 -TH ITER= -78.585933654964 edel = -0.155217D-01 : SOLVER = SUBMAT + RMM3 KI= 30.147735770200 HA= 259.304804822137 XC= -23.890635739794 LO= -541.481671066814 NL= 17.416475156852 EW= 179.917357402454 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1728, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11945 323 1 11 ---- TOTAL ENERGY FOR 11945 -TH ITER= -78.598147134908 edel = -0.122135D-01 : SOLVER = SUBMAT + RMM3 KI= 30.111923649484 HA= 258.025090620689 XC= -23.876637914177 LO= -540.163088326221 NL= 17.387207432863 EW= 179.917357402454 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3821, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11946 323 1 12 ---- TOTAL ENERGY FOR 11946 -TH ITER= -78.600933798679 edel = -0.278666D-02 : SOLVER = SUBMAT + RMM3 KI= 30.085152259436 HA= 256.491316622717 XC= -23.865996860905 LO= -538.606583492441 NL= 17.377820270061 EW= 179.917357402454 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3391, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11947 323 1 13 ---- TOTAL ENERGY FOR 11947 -TH ITER= -78.604144807378 edel = -0.321101D-02 : SOLVER = SUBMAT + RMM3 KI= 30.079553954398 HA= 256.476542848626 XC= -23.862954756876 LO= -538.605599528208 NL= 17.390955272229 EW= 179.917357402454 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3125, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11948 323 1 14 ---- TOTAL ENERGY FOR 11948 -TH ITER= -78.604096494420 edel = 0.483130D-04 : SOLVER = SUBMAT + RMM3 KI= 30.073105491493 HA= 256.494045106353 XC= -23.859357465409 LO= -538.621592792052 NL= 17.392345762742 EW= 179.917357402454 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1477, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11949 323 1 15 ---- TOTAL ENERGY FOR 11949 -TH ITER= -78.604923324490 edel = -0.826830D-03 : SOLVER = SUBMAT + RMM3 KI= 30.063963315236 HA= 256.407595970101 XC= -23.856795839681 LO= -538.520201841840 NL= 17.383157669240 EW= 179.917357402454 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1291, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11950 323 1 16 ---- TOTAL ENERGY FOR 11950 -TH ITER= -78.605021777816 edel = -0.984533D-04 : SOLVER = SUBMAT + RMM3 KI= 30.050816683777 HA= 256.262231584887 XC= -23.852010458152 LO= -538.356200791140 NL= 17.372783800359 EW= 179.917357402454 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11951 323 1 17 ---- TOTAL ENERGY FOR 11951 -TH ITER= -78.605092141491 edel = -0.703637D-04 : SOLVER = SUBMAT + RMM3 KI= 30.049692984073 HA= 256.279097244958 XC= -23.851899337653 LO= -538.372834336269 NL= 17.373493900947 EW= 179.917357402454 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11952 323 1 18 ---- TOTAL ENERGY FOR 11952 -TH ITER= -78.605158767391 edel = -0.666259D-04 : SOLVER = SUBMAT + RMM3 KI= 30.043518569725 HA= 256.152826374967 XC= -23.849595880469 LO= -538.239291390789 NL= 17.370026156720 EW= 179.917357402454 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11953 323 1 19 ---- TOTAL ENERGY FOR 11953 -TH ITER= -78.605167266648 edel = -0.849926D-05 : SOLVER = SUBMAT + RMM3 KI= 30.043122499746 HA= 256.128251283562 XC= -23.849443456378 LO= -538.214990256764 NL= 17.370535260733 EW= 179.917357402454 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11954 323 1 20 ---- TOTAL ENERGY FOR 11954 -TH ITER= -78.605177674803 edel = -0.104082D-04 : SOLVER = SUBMAT + RMM3 KI= 30.042680060293 HA= 256.074513626677 XC= -23.849167061309 LO= -538.161111309059 NL= 17.370549606141 EW= 179.917357402454 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11955 323 1 21 ---- TOTAL ENERGY FOR 11955 -TH ITER= -78.605178764756 edel = -0.108995D-05 : SOLVER = SUBMAT + RMM3 KI= 30.042412686140 HA= 256.061611545756 XC= -23.849076256333 LO= -538.147829490537 NL= 17.370345347764 EW= 179.917357402454 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11956 323 1 22 ---- TOTAL ENERGY FOR 11956 -TH ITER= -78.605180310903 edel = -0.154615D-05 : SOLVER = SUBMAT + RMM3 KI= 30.042835317635 HA= 256.073768039311 XC= -23.849243713563 LO= -538.160495935091 NL= 17.370598578350 EW= 179.917357402454 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11957 323 1 23 ---- TOTAL ENERGY FOR 11957 -TH ITER= -78.605180706041 edel = -0.395138D-06 : SOLVER = SUBMAT + RMM3 KI= 30.042764891998 HA= 256.072698960123 XC= -23.849205869824 LO= -538.159289982995 NL= 17.370493892204 EW= 179.917357402454 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11958 323 1 24 ---- TOTAL ENERGY FOR 11958 -TH ITER= -78.605181041191 edel = -0.335150D-06 : SOLVER = SUBMAT + RMM3 KI= 30.042680371265 HA= 256.076187036221 XC= -23.849175806401 LO= -538.162638987401 NL= 17.370408942670 EW= 179.917357402454 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11959 323 1 25 ---- TOTAL ENERGY FOR 11959 -TH ITER= -78.605181252271 edel = -0.211080D-06 : SOLVER = SUBMAT + RMM3 KI= 30.042767567665 HA= 256.088141746518 XC= -23.849208423958 LO= -538.174702741010 NL= 17.370463196060 EW= 179.917357402454 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11960 323 1 26 ---- TOTAL ENERGY FOR 11960 -TH ITER= -78.605181274464 edel = -0.221934D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042827288206 HA= 256.089884011117 XC= -23.849230488048 LO= -538.176526327687 NL= 17.370506839493 EW= 179.917357402454 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11961 323 1 27 ---- TOTAL ENERGY FOR 11961 -TH ITER= -78.605181335141 edel = -0.606764D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042821317606 HA= 256.088132307077 XC= -23.849226582139 LO= -538.174778939337 NL= 17.370513159198 EW= 179.917357402454 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11962 323 1 28 ---- TOTAL ENERGY FOR 11962 -TH ITER= -78.605181380446 edel = -0.453053D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042769668843 HA= 256.085922188614 XC= -23.849205951896 LO= -538.172509219310 NL= 17.370484530849 EW= 179.917357402454 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11963 323 1 29 ---- TOTAL ENERGY FOR 11963 -TH ITER= -78.605181402047 edel = -0.216008D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042735286981 HA= 256.083451265980 XC= -23.849192282716 LO= -538.170004864204 NL= 17.370471789459 EW= 179.917357402454 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11964 323 1 30 ---- TOTAL ENERGY FOR 11964 -TH ITER= -78.605181405423 edel = -0.337603D-08 : SOLVER = SUBMAT + RMM3 KI= 30.042728349452 HA= 256.082868076751 XC= -23.849189623037 LO= -538.169413541056 NL= 17.370467930014 EW= 179.917357402454 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11965 323 1 31 ---- TOTAL ENERGY FOR 11965 -TH ITER= -78.605181408589 edel = -0.316612D-08 : SOLVER = SUBMAT + RMM3 KI= 30.042733179483 HA= 256.083268132155 XC= -23.849191521624 LO= -538.169818761494 NL= 17.370470160436 EW= 179.917357402454 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11966 323 1 32 ---- TOTAL ENERGY FOR 11966 -TH ITER= -78.605181410655 edel = -0.206585D-08 : SOLVER = SUBMAT + RMM3 KI= 30.042736182565 HA= 256.083636414495 XC= -23.849192578927 LO= -538.170189833205 NL= 17.370471001963 EW= 179.917357402454 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11967 323 1 33 ---- TOTAL ENERGY FOR 11967 -TH ITER= -78.605181411180 edel = -0.525432D-09 : SOLVER = SUBMAT + RMM3 KI= 30.042735713890 HA= 256.083636314254 XC= -23.849192356673 LO= -538.170189619698 NL= 17.370471134593 EW= 179.917357402454 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.5254D-09 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 11967 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.288918 5.404161 12.031556 0.000315 0.000000 0.000926 0.000978 !forc 2 11 9.881346 1.801387 32.469613 -0.000315 0.000000 -0.000926 0.000978 !forc 3 4 10.472395 1.801387 9.120351 -0.000163 0.000000 0.000951 0.000965 !forc 4 14 3.697870 5.404161 35.380818 0.000163 0.000000 -0.000951 0.000965 !forc 5 12 5.760266 1.801387 33.882071 0.000033 0.000000 -0.000918 0.000919 !forc 6 2 8.409999 5.404161 10.619098 -0.000033 0.000000 0.000918 0.000919 !forc 7 13 10.362203 5.404161 35.205351 0.000053 0.000000 -0.000751 0.000753 !forc 8 3 3.808062 1.801387 9.295818 -0.000053 0.000000 0.000751 0.000753 !forc 9 5 0.061760 1.801387 6.846012 -0.000080 0.000000 0.000669 0.000674 !forc 10 15 -0.134804 5.404161 37.676534 0.000080 0.000000 -0.000669 0.000674 STRESS TENSOR KI 0.0043548250 0.0000000000 0.0000100201 0.0000000000 0.0043673537 0.0000000000 0.0000100201 0.0000000000 0.0044274236 STRESS TENSOR G1 -0.0004320748 -0.0000000000 -0.0000046270 -0.0000000000 -0.0004303487 -0.0000000000 -0.0000046270 -0.0000000000 -0.0004424960 STRESS TENSOR G2 0.0003061899 0.0000000000 0.0000030659 0.0000000000 0.0003060986 0.0000000000 0.0000030659 0.0000000000 0.0003124754 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014731245 -0.0000000000 0.0000000000 -0.0000000000 -0.0014731245 -0.0000000000 0.0000000000 -0.0000000000 -0.0014731245 STRESS TENSOR XC -0.0015990093 -0.0000000000 -0.0000015611 -0.0000000000 -0.0015973746 -0.0000000000 -0.0000015611 -0.0000000000 -0.0016031451 STRESS TENSOR LO -0.1132363270 -0.0000000000 0.0010514008 -0.0000000000 -0.1152084625 0.0000000000 0.0010514008 0.0000000000 0.1087077928 STRESS TENSOR HA 0.0544927609 0.0000000000 -0.0003398097 0.0000000000 0.0553168620 -0.0000000000 -0.0003398097 -0.0000000000 -0.0537661613 STRESS TENSOR NL 0.0053321474 0.0000000000 -0.0000536919 0.0000000000 0.0053352870 0.0000000000 -0.0000536919 0.0000000000 0.0052999557 STRESS TENSOR EW 0.0506559646 0.0000000000 -0.0006655982 0.0000000000 0.0517849930 -0.0000000000 -0.0006655982 -0.0000000000 -0.0630663526 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000003617 -0.0000000000 0.0000007600 -0.0000000000 -0.0000013413 -0.0000000000 0.0000007600 -0.0000000000 -0.0000004869 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000003617 -0.0000000000 0.0000007600 -0.0000000000 -0.0000013413 -0.0000000000 0.0000007600 -0.0000000000 -0.0000004869 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.28891847 5.40416133 12.03155629 0.3025047 0.7500000 0.2703804 !ion 2 8.40999877 5.40416133 10.61909776 0.5916772 0.7500000 0.2387947 !ion 3 3.80806190 1.80138711 9.29581754 0.2684293 0.2500000 0.2089179 !ion 4 10.47239487 1.80138711 9.12035124 0.7363025 0.2500000 0.2052014 !ion 5 0.06176026 1.80138711 6.84601155 0.0051247 0.2500000 0.1537675 !ion 6 6.98872659 1.80138711 6.17360515 0.4913797 0.2500000 0.1388984 !ion 7 -0.00055880 5.40416133 4.20209955 0.0004448 0.7500000 0.0943816 !ion 8 7.13362505 5.40416133 3.60134068 0.5012565 0.7500000 0.0811287 !ion 9 3.37036545 5.40416133 1.29120378 0.2367773 0.7500000 0.0291148 !ion 10 10.88286166 5.40416133 1.27888169 0.7642175 0.7500000 0.0290913 !ion 11 9.88134638 1.80138711 32.46961263 0.6974953 0.2500000 0.7296196 !ion 12 5.76026609 1.80138711 33.88207117 0.4083228 0.2500000 0.7612053 !ion 13 10.36220296 5.40416133 35.20535138 0.7315707 0.7500000 0.7910821 !ion 14 3.69786999 5.40416133 35.38081768 0.2636975 0.7500000 0.7947986 !ion 15 -0.13480431 5.40416133 37.67653398 -0.0051247 0.7500000 0.8462325 !ion 16 7.18153827 5.40416133 38.32756377 0.5086203 0.7500000 0.8611016 !ion 17 -0.07248525 1.80138711 40.32044598 -0.0004448 0.2500000 0.9056184 !ion 18 7.03663981 1.80138711 40.89982824 0.4987435 0.2500000 0.9188713 !ion 19 10.79989941 1.80138711 43.20996515 0.7632227 0.2500000 0.9708852 !ion 20 3.28740320 1.80138711 43.22228724 0.2357825 0.2500000 0.9709087 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.06753307 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.013268 0.024077 0.031152 0.078382 0.089805 0.106186 ik = 2 0.037171 0.050033 0.056657 0.105971 0.107254 0.137673 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07900 3 1 2 15 m_ES_Vnonlocal_W 0.03900 8 2 3 11 betar_dot_Psi 0.03000 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02800 36 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01300 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00400 2 8 9 10 modified_gram_schmidt 0.00400 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 23 m_CD_hardpart 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.302505 0.750000 0.270380 4.2889 5.4042 12.0316 1 1 1 !** 2 0.591677 0.750000 0.238795 8.4100 5.4042 10.6191 1 1 1 !** 3 0.268429 0.250000 0.208918 3.8081 1.8014 9.2958 1 1 1 !** 4 0.736302 0.250000 0.205201 10.4724 1.8014 9.1204 1 1 1 !** 5 0.005125 0.250000 0.153768 0.0618 1.8014 6.8460 1 1 1 !** 6 0.491380 0.250000 0.138898 6.9887 1.8014 6.1736 1 1 1 !** 7 0.000445 0.750000 0.094382 -0.0006 5.4042 4.2021 1 1 1 !** 8 0.501256 0.750000 0.081129 7.1336 5.4042 3.6013 1 1 1 !** 9 0.236777 0.750000 0.029115 3.3704 5.4042 1.2912 1 1 1 !** 10 0.764218 0.750000 0.029091 10.8829 5.4042 1.2789 1 1 1 !** 11 0.697495 0.250000 0.729620 9.8813 1.8014 32.4696 1 1 1 !** 12 0.408323 0.250000 0.761205 5.7603 1.8014 33.8821 1 1 1 !** 13 0.731571 0.750000 0.791082 10.3622 5.4042 35.2054 1 1 1 !** 14 0.263698 0.750000 0.794799 3.6979 5.4042 35.3808 1 1 1 !** 15 -0.005125 0.750000 0.846232 -0.1348 5.4042 37.6765 1 1 1 !** 16 0.508620 0.750000 0.861102 7.1815 5.4042 38.3276 1 1 1 !** 17 -0.000445 0.250000 0.905618 -0.0725 1.8014 40.3204 1 1 1 !** 18 0.498744 0.250000 0.918871 7.0366 1.8014 40.8998 1 1 1 !** 19 0.763223 0.250000 0.970885 10.7999 1.8014 43.2100 1 1 1 !** 20 0.235782 0.250000 0.970909 3.2874 1.8014 43.2223 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2433089173 -0.0000000000 -0.0213766055 b_vector -0.0000000000 7.2055484416 -0.0000000000 c_vector -0.0730440579 0.0000000000 44.5225455291 -- stress tensor obtained from iteration_unit_cell 323 -- 0.0000003617 -0.0000000000 0.0000007600 -0.0000000000 -0.0000013413 -0.0000000000 0.0000007600 -0.0000000000 -0.0000004869 -- current cps and pos -- 4.2889184745 5.4041613312 12.0315562898 0.3025047185 0.7500000000 0.2703803808 8.4099987689 5.4041613312 10.6190977552 0.5916772113 0.7500000000 0.2387946529 3.8080619019 1.8013871104 9.2958175387 0.2684293470 0.2500000000 0.2089178760 10.4723948700 1.8013871104 9.1203512430 0.7363024756 0.2500000000 0.2052014498 0.0617602564 1.8013871104 6.8460115525 0.0051246561 0.2500000000 0.1537675130 6.9887265916 1.8013871104 6.1736051524 0.4913796600 0.2500000000 0.1388983740 -0.0005588036 5.4041613312 4.2020995476 0.0004447851 0.7500000000 0.0943815994 7.1336250476 5.4041613312 3.6013406801 0.5012564888 0.7500000000 0.0811286911 3.3703654490 5.4041613312 1.2912037766 0.2367772919 0.7500000000 0.0291148059 10.8828616608 5.4041613312 1.2788816851 0.7642175473 0.7500000000 0.0290912850 9.8813463849 1.8013871104 32.4696126337 0.6974952815 0.2500000000 0.7296196192 5.7602660905 1.8013871104 33.8820711683 0.4083227887 0.2500000000 0.7612053471 10.3622029575 5.4041613312 35.2053513848 0.7315706530 0.7500000000 0.7910821240 3.6978699894 5.4041613312 35.3808176805 0.2636975244 0.7500000000 0.7947985502 -0.1348043142 5.4041613312 37.6765339765 -0.0051246561 0.7500000000 0.8462324870 7.1815382678 5.4041613312 38.3275637711 0.5086203400 0.7500000000 0.8611016260 -0.0724852543 1.8013871104 40.3204459815 -0.0004447851 0.2500000000 0.9056184006 7.0366398118 1.8013871104 40.8998282434 0.4987435112 0.2500000000 0.9188713089 10.7998994105 1.8013871104 43.2099651469 0.7632227081 0.2500000000 0.9708851941 3.2874031986 1.8013871104 43.2222872384 0.2357824527 0.2500000000 0.9709087150 -- max. stress : 0.0000013413 -- -- force acting on the unit cell -- a_vector 0.0000051351 0.0000000000 0.0000108349 b_vector -0.0000000000 -0.0000096651 0.0000000000 c_vector 0.0000338093 -0.0000000000 -0.0000217347 -- BFGS force acting on the unit cell -- a_vector 0.0001713891 -0.0000000000 0.0000329740 b_vector -0.0000000000 0.0000760199 -0.0000000000 c_vector 0.0000986624 0.0000000000 -0.0022436435 max: 0.0022436435 -- new lattice -- a_vector 14.2434803064 -0.0000000000 -0.0213436316 b_vector -0.0000000000 7.2056244614 -0.0000000000 c_vector -0.0729453955 0.0000000000 44.5203018855 -- new cps and pos -- 4.2889969969 5.4042183461 12.0309596274 0.3025047185 0.7500000000 0.2703803808 8.4101237360 5.4042183461 10.6185814951 0.5916772113 0.7500000000 0.2387946529 3.8081285201 1.8014061154 9.2953576526 0.2684293470 0.2500000000 0.2089178760 10.4725413099 1.8014061154 9.1199151229 0.7363024756 0.2500000000 0.2052014498 0.0617763057 1.8014061154 6.8456667220 0.0051246561 0.2500000000 0.1537675130 6.9888245127 1.8014061154 6.1733097167 0.4913796600 0.2500000000 0.1388983740 -0.0005494155 5.4042183461 4.2018878036 0.0004447851 0.7500000000 0.0943815994 7.1337189619 5.4042183461 3.6011751846 0.5012564888 0.7500000000 0.0811286911 3.3704089025 5.4042183461 1.2911462608 0.2367772919 0.7500000000 0.0291148059 10.8829955096 5.4042183461 1.2788416139 0.7642175473 0.7500000000 0.0290912850 9.8815379140 1.8014061154 32.4679986265 0.6974952815 0.2500000000 0.7296196192 5.7604111749 1.8014061154 33.8803767589 0.4083227887 0.2500000000 0.7612053471 10.3624063908 5.4042183461 35.2036006013 0.7315706530 0.7500000000 0.7910821240 3.6979936010 5.4042183461 35.3790431310 0.2636975244 0.7500000000 0.7947985502 -0.1347217012 5.4042183461 37.6746351635 -0.0051246561 0.7500000000 0.8462324870 7.1817103982 5.4042183461 38.3256485372 0.5086203400 0.7500000000 0.8611016260 -0.0723959800 1.8014061154 40.3184140820 -0.0004447851 0.2500000000 0.9056184006 7.0368159491 1.8014061154 40.8977830693 0.4987435112 0.2500000000 0.9188713089 10.8001260084 1.8014061154 43.2078119931 0.7632227081 0.2500000000 0.9708851941 3.2875394014 1.8014061154 43.2201166400 0.2357824527 0.2500000000 0.9709087150 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4411 0.0000 0.0002 14.2435 -0.0000 -0.0729 0.0000 0.8720 0.0000 -0.0000 7.2056 0.0000 0.0007 -0.0000 0.1411 -0.0213 -0.0000 44.5203 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.24350 a2= 7.20562 a3= 44.52036 a.u. a = 90.00000 b = 90.17973 g = 90.00000 deg. axis angle 19.65936 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4411 0.0000 0.0002 14.2435 -0.0000 -0.0729 0.0000 0.8720 0.0000 -0.0000 7.2056 0.0000 0.0007 -0.0000 0.1411 -0.0213 -0.0000 44.5203 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.288996997 5.404218346 12.030959627 0.000000000 2 8.410123736 5.404218346 10.618581495 0.000000000 3 3.808128520 1.801406115 9.295357653 0.000000000 4 10.472541310 1.801406115 9.119915123 0.000000000 5 0.061776306 1.801406115 6.845666722 0.000000000 6 6.988824513 1.801406115 6.173309717 0.000000000 7 -0.000549415 5.404218346 4.201887804 0.000000000 8 7.133718962 5.404218346 3.601175185 0.000000000 9 3.370408903 5.404218346 1.291146261 0.000000000 10 10.882995510 5.404218346 1.278841614 0.000000000 11 9.881537914 1.801406115 32.467998627 0.000000000 12 5.760411175 1.801406115 33.880376759 0.000000000 13 10.362406391 5.404218346 35.203600601 0.000000000 14 3.697993601 5.404218346 35.379043131 0.000000000 15 -0.134721701 5.404218346 37.674635163 0.000000000 16 7.181710398 5.404218346 38.325648537 0.000000000 17 -0.072395980 1.801406115 40.318414082 0.000000000 18 7.036815949 1.801406115 40.897783069 0.000000000 19 10.800126008 1.801406115 43.207811993 0.000000000 20 3.287539401 1.801406115 43.220116640 0.000000000 === Symmetrized internal coordinates === 1 0.302504719 0.750000000 0.270380381 2 0.591677211 0.750000000 0.238794653 3 0.268429347 0.250000000 0.208917876 4 0.736302476 0.250000000 0.205201450 5 0.005124656 0.250000000 0.153767513 6 0.491379660 0.250000000 0.138898374 7 0.000444785 0.750000000 0.094381599 8 0.501256489 0.750000000 0.081128691 9 0.236777292 0.750000000 0.029114806 10 0.764217547 0.750000000 0.029091285 11 0.697495281 0.250000000 0.729619619 12 0.408322789 0.250000000 0.761205347 13 0.731570653 0.750000000 0.791082124 14 0.263697524 0.750000000 0.794798550 15 -0.005124656 0.750000000 0.846232487 16 0.508620340 0.750000000 0.861101626 17 -0.000444785 0.250000000 0.905618401 18 0.498743511 0.250000000 0.918871309 19 0.763222708 0.250000000 0.970885194 20 0.235782453 0.250000000 0.970908715 === Lattice parameters === a ,b ,c = 14.24349630 7.20562446 44.52036165 Bohr alpha,beta,gamma = 90.00000000 90.17973437 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 3.6028 0.0000 1.0000 0.0000 0.5000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 3.6028 -0.0000 -1.0000 -0.0000 0.5000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 57 KNXP,KNYP,KNZP = 19 10 57 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 57 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 4957 39479 39479 !pwBS kgp_reduced = 39479 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 39479 !kgp = 39479 !kgp_reduced = 39479 !|| ista_kngp, iend_kngp = 1, 1974, mp_kngp = 1974, kngp = 39479 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 768 n_rGpv = 19 10 57 mmdim = 38 20 114 !pwBS: g_list size = 38 20 114 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 266783360 268918336 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 268925184 242233920 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3270 0.0704 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1090 0.0704 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 4960 4960 6159 !# JJT(=sum(iba)) = 9879 MEAN GRV = 3.99955636 !# pwbs kg_gamma = 0 ! iba( 1) = 4919, nbase( 4919, 1) = 6159 ! iba( 2) = 4960, nbase( 4960, 2) = 5597 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 1974, mp_kgpm = 1974, kgpm = 39479 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4919 <> !|| ik = 2 iba( 2) = 4960 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002089608857 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2089608857D-02 alf = 2.166667 aamin = 13.000000 ! kg = 39479 newldg = 13143 Ewald sum = 0.179897567895D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.83600 1 1 2 8 m_XC_cal_potential 0.09200 4 2 3 15 m_ES_Vnonlocal_W 0.03900 8 3 4 11 betar_dot_Psi 0.03600 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03300 42 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 16 evolve_WFs_in_subspace 0.01300 2 8 9 4 m_PP_local_part 0.01300 1 9 10 12 energy_eigen_values 0.01000 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00600 4 12 13 25 m_CD_mix_pulay 0.00100 1 13 14 23 m_CD_hardpart 0.00100 1 14 15 30 m_CD_wd_chgq 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 11968 324 1 1 ---- TOTAL ENERGY FOR 11968 -TH ITER= -50.411306731658 edel = 0.281939D+02 : SOLVER = SUBMAT + PKOSUGI KI= 50.741209580453 HA= 199.510553953361 XC= -22.049221439852 LO= -476.276520289717 NL= 17.765103569513 EW= 179.897567894584 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 694, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines (11968) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.31 6 1 2 17 decide_correction_vector 0.05500 21.15 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04700 18.08 54 3 4 15 m_ES_Vnonlocal_W 0.04000 15.38 8 4 5 20 prepare_Hloc_phi 0.04000 15.38 6 5 6 11 betar_dot_Psi 0.03000 11.54 10 6 7 8 m_XC_cal_potential 0.02400 9.23 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.00 2 8 9 22 m_CD_softpart 0.00800 3.08 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.31 6 10 Total cputime of ( 11968 )-th iteration 0.26000 / 2594.123 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11969 324 1 2 ---- TOTAL ENERGY FOR 11969 -TH ITER= -76.259935040347 edel = -0.258486D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.691407984096 HA= 271.366315765737 XC= -24.265674271087 LO= -556.667346822767 NL= 20.717794409090 EW= 179.897567894584 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 6, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11970 324 1 3 ---- TOTAL ENERGY FOR 11970 -TH ITER= -77.826850548113 edel = -0.156692D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.627390839109 HA= 272.010902706894 XC= -24.377687240066 LO= -556.587694465436 NL= 19.602669716802 EW= 179.897567894584 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11971 324 1 4 ---- TOTAL ENERGY FOR 11971 -TH ITER= -78.196717136854 edel = -0.369867D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.191267911118 HA= 270.013607235177 XC= -24.268458742305 LO= -553.903346873789 NL= 18.872645438361 EW= 179.897567894584 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11972 324 1 5 ---- TOTAL ENERGY FOR 11972 -TH ITER= -78.432882268175 edel = -0.236165D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.338830554505 HA= 266.050052507565 XC= -23.963505976823 LO= -548.394628634887 NL= 17.638801386881 EW= 179.897567894584 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11973 324 1 6 ---- TOTAL ENERGY FOR 11973 -TH ITER= -78.466423636710 edel = -0.335414D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.342265575463 HA= 265.251506841997 XC= -23.962571624883 LO= -547.601746979089 NL= 17.606554655219 EW= 179.897567894584 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11974 324 1 7 ---- TOTAL ENERGY FOR 11974 -TH ITER= -78.525721242572 edel = -0.592976D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.299340050507 HA= 263.080512867948 XC= -23.947351216410 LO= -545.338173108331 NL= 17.482382269130 EW= 179.897567894584 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11975 324 1 8 ---- TOTAL ENERGY FOR 11975 -TH ITER= -78.539252412041 edel = -0.135312D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.271399864345 HA= 262.474017150079 XC= -23.937032806643 LO= -544.702951814369 NL= 17.457747299964 EW= 179.897567894584 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11976 324 1 9 ---- TOTAL ENERGY FOR 11976 -TH ITER= -78.570240059943 edel = -0.309876D-01 : SOLVER = SUBMAT + RMM3 KI= 30.191898813248 HA= 260.669676254767 XC= -23.906747998560 LO= -542.856353877086 NL= 17.433718853105 EW= 179.897567894584 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1098, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines (11976) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03900 24.53 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03000 18.87 36 2 3 11 betar_dot_Psi 0.02800 17.61 10 3 4 8 m_XC_cal_potential 0.02400 15.09 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.18 2 5 6 22 m_CD_softpart 0.00700 4.40 1 6 7 12 energy_eigen_values 0.00600 3.77 2 7 8 10 modified_gram_schmidt 0.00400 2.52 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 10 25 m_CD_mix_pulay 0.00100 0.63 1 10 Total cputime of ( 11976 )-th iteration 0.15900 / 2596.093 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11977 324 1 10 ---- TOTAL ENERGY FOR 11977 -TH ITER= -78.585796590637 edel = -0.155565D-01 : SOLVER = SUBMAT + RMM3 KI= 30.148076954662 HA= 259.297271476389 XC= -23.890789280095 LO= -541.454470758742 NL= 17.416547122565 EW= 179.897567894584 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1720, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11978 324 1 11 ---- TOTAL ENERGY FOR 11978 -TH ITER= -78.598143366465 edel = -0.123468D-01 : SOLVER = SUBMAT + RMM3 KI= 30.112213622009 HA= 258.003768194641 XC= -23.876741405576 LO= -540.122162033131 NL= 17.387210361007 EW= 179.897567894584 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3817, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11979 324 1 12 ---- TOTAL ENERGY FOR 11979 -TH ITER= -78.600939782115 edel = -0.279642D-02 : SOLVER = SUBMAT + RMM3 KI= 30.085333863084 HA= 256.469736138563 XC= -23.866071545729 LO= -538.565348198817 NL= 17.377842066200 EW= 179.897567894584 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3393, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11980 324 1 13 ---- TOTAL ENERGY FOR 11980 -TH ITER= -78.604140828353 edel = -0.320105D-02 : SOLVER = SUBMAT + RMM3 KI= 30.079738852939 HA= 256.462320957423 XC= -23.863052822410 LO= -538.571457093476 NL= 17.390741382586 EW= 179.897567894584 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3137, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11981 324 1 14 ---- TOTAL ENERGY FOR 11981 -TH ITER= -78.604090655415 edel = 0.501729D-04 : SOLVER = SUBMAT + RMM3 KI= 30.073913431493 HA= 256.486119562430 XC= -23.859684399511 LO= -538.594736782776 NL= 17.392729638365 EW= 179.897567894584 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1497, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 11982 324 1 15 ---- TOTAL ENERGY FOR 11982 -TH ITER= -78.604914389430 edel = -0.823734D-03 : SOLVER = SUBMAT + RMM3 KI= 30.064609023529 HA= 256.400430241767 XC= -23.857031560950 LO= -538.493904544677 NL= 17.383414556317 EW= 179.897567894584 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1300, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines (11982) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03900 23.21 8 1 2 8 m_XC_cal_potential 0.02900 17.26 2 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 16.07 36 3 4 11 betar_dot_Psi 0.02700 16.07 10 4 5 16 evolve_WFs_in_subspace 0.01300 7.74 2 5 6 22 m_CD_softpart 0.00700 4.17 1 6 7 12 energy_eigen_values 0.00600 3.57 2 7 8 10 modified_gram_schmidt 0.00500 2.98 2 8 9 23 m_CD_hardpart 0.00100 0.60 1 9 10 25 m_CD_mix_pulay 0.00100 0.60 1 10 Total cputime of ( 11982 )-th iteration 0.16800 / 2597.056 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11983 324 1 16 ---- TOTAL ENERGY FOR 11983 -TH ITER= -78.605020147902 edel = -0.105758D-03 : SOLVER = SUBMAT + RMM3 KI= 30.051134187540 HA= 256.249089060447 XC= -23.852130436597 LO= -538.323454084632 NL= 17.372773230755 EW= 179.897567894584 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines (11983) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03900 24.38 8 1 2 11 betar_dot_Psi 0.02900 18.12 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 16.88 36 3 4 8 m_XC_cal_potential 0.02300 14.37 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.75 2 5 6 22 m_CD_softpart 0.00700 4.38 1 6 7 10 modified_gram_schmidt 0.00400 2.50 2 7 8 12 energy_eigen_values 0.00400 2.50 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 10 25 m_CD_mix_pulay 0.00100 0.62 1 10 Total cputime of ( 11983 )-th iteration 0.16000 / 2597.216 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 11984 324 1 17 ---- TOTAL ENERGY FOR 11984 -TH ITER= -78.605091133686 edel = -0.709858D-04 : SOLVER = SUBMAT + RMM3 KI= 30.049980390616 HA= 256.260960214172 XC= -23.852013067572 LO= -538.335035699978 NL= 17.373449134493 EW= 179.897567894584 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11985 324 1 18 ---- TOTAL ENERGY FOR 11985 -TH ITER= -78.605159394332 edel = -0.682606D-04 : SOLVER = SUBMAT + RMM3 KI= 30.043787912089 HA= 256.130718275029 XC= -23.849702845554 LO= -538.197507791851 NL= 17.369977161371 EW= 179.897567894584 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11986 324 1 19 ---- TOTAL ENERGY FOR 11986 -TH ITER= -78.605167590755 edel = -0.819642D-05 : SOLVER = SUBMAT + RMM3 KI= 30.043495660427 HA= 256.108406669406 XC= -23.849587978160 LO= -538.175642552671 NL= 17.370592715659 EW= 179.897567894584 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11987 324 1 20 ---- TOTAL ENERGY FOR 11987 -TH ITER= -78.605177706442 edel = -0.101157D-04 : SOLVER = SUBMAT + RMM3 KI= 30.042996501177 HA= 256.055312615900 XC= -23.849290964152 LO= -538.122350590415 NL= 17.370586836463 EW= 179.897567894584 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11988 324 1 21 ---- TOTAL ENERGY FOR 11988 -TH ITER= -78.605178786637 edel = -0.108019D-05 : SOLVER = SUBMAT + RMM3 KI= 30.042748635219 HA= 256.042160193345 XC= -23.849208959653 LO= -538.108845007020 NL= 17.370398456888 EW= 179.897567894584 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11989 324 1 22 ---- TOTAL ENERGY FOR 11989 -TH ITER= -78.605180347093 edel = -0.156046D-05 : SOLVER = SUBMAT + RMM3 KI= 30.043152471266 HA= 256.053449605481 XC= -23.849368540825 LO= -538.120624645341 NL= 17.370642867740 EW= 179.897567894584 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11990 324 1 23 ---- TOTAL ENERGY FOR 11990 -TH ITER= -78.605180737670 edel = -0.390576D-06 : SOLVER = SUBMAT + RMM3 KI= 30.043081586803 HA= 256.052457121043 XC= -23.849330746375 LO= -538.119486620519 NL= 17.370530026794 EW= 179.897567894584 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11991 324 1 24 ---- TOTAL ENERGY FOR 11991 -TH ITER= -78.605181122112 edel = -0.384442D-06 : SOLVER = SUBMAT + RMM3 KI= 30.042996877648 HA= 256.056636954156 XC= -23.849300409831 LO= -538.123535195760 NL= 17.370452757091 EW= 179.897567894584 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11992 324 1 25 ---- TOTAL ENERGY FOR 11992 -TH ITER= -78.605181298383 edel = -0.176272D-06 : SOLVER = SUBMAT + RMM3 KI= 30.043081593395 HA= 256.069727730957 XC= -23.849332170757 LO= -538.136737513905 NL= 17.370511167342 EW= 179.897567894584 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11993 324 1 26 ---- TOTAL ENERGY FOR 11993 -TH ITER= -78.605181341969 edel = -0.435860D-07 : SOLVER = SUBMAT + RMM3 KI= 30.043136765813 HA= 256.070766214339 XC= -23.849352973348 LO= -538.137854300980 NL= 17.370555057622 EW= 179.897567894584 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11994 324 1 27 ---- TOTAL ENERGY FOR 11994 -TH ITER= -78.605181409626 edel = -0.676562D-07 : SOLVER = SUBMAT + RMM3 KI= 30.043132636974 HA= 256.068763052684 XC= -23.849349698343 LO= -538.135855143312 NL= 17.370559847788 EW= 179.897567894584 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11995 324 1 28 ---- TOTAL ENERGY FOR 11995 -TH ITER= -78.605181452679 edel = -0.430531D-07 : SOLVER = SUBMAT + RMM3 KI= 30.043084235639 HA= 256.066530639754 XC= -23.849330299568 LO= -538.133567882400 NL= 17.370533959314 EW= 179.897567894584 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11996 324 1 29 ---- TOTAL ENERGY FOR 11996 -TH ITER= -78.605181472373 edel = -0.196944D-07 : SOLVER = SUBMAT + RMM3 KI= 30.043049512727 HA= 256.063901068356 XC= -23.849316510217 LO= -538.130904729230 NL= 17.370521291407 EW= 179.897567894584 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11997 324 1 30 ---- TOTAL ENERGY FOR 11997 -TH ITER= -78.605181482346 edel = -0.997343D-08 : SOLVER = SUBMAT + RMM3 KI= 30.043043916739 HA= 256.063519963612 XC= -23.849314375596 LO= -538.130515535441 NL= 17.370516653755 EW= 179.897567894584 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11998 324 1 31 ---- TOTAL ENERGY FOR 11998 -TH ITER= -78.605181478494 edel = 0.385253D-08 : SOLVER = SUBMAT + RMM3 KI= 30.043047392709 HA= 256.063824307982 XC= -23.849315915987 LO= -538.130824430259 NL= 17.370519272477 EW= 179.897567894584 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 11999 324 1 32 ---- TOTAL ENERGY FOR 11999 -TH ITER= -78.605181492865 edel = -0.143711D-07 : SOLVER = SUBMAT + RMM3 KI= 30.043048705326 HA= 256.063932440307 XC= -23.849316322291 LO= -538.130935063673 NL= 17.370520852881 EW= 179.897567894584 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12000 324 1 33 ---- TOTAL ENERGY FOR 12000 -TH ITER= -78.605181493477 edel = -0.612445D-09 : SOLVER = SUBMAT + RMM3 KI= 30.043048818713 HA= 256.064106638637 XC= -23.849316438974 LO= -538.131109981716 NL= 17.370521575278 EW= 179.897567894584 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.6124D-09 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 12000 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.288997 5.404218 12.030960 0.000318 0.000000 0.000933 0.000986 !forc 2 11 9.881538 1.801406 32.467999 -0.000318 0.000000 -0.000933 0.000986 !forc 3 4 10.472541 1.801406 9.119915 -0.000162 0.000000 0.000959 0.000973 !forc 4 14 3.697994 5.404218 35.379043 0.000162 0.000000 -0.000959 0.000973 !forc 5 12 5.760411 1.801406 33.880377 0.000033 0.000000 -0.000924 0.000924 !forc 6 2 8.410124 5.404218 10.618581 -0.000033 0.000000 0.000924 0.000924 !forc 7 13 10.362406 5.404218 35.203601 0.000060 0.000000 -0.000756 0.000758 !forc 8 3 3.808129 1.801406 9.295358 -0.000060 0.000000 0.000756 0.000758 !forc 9 5 0.061776 1.801406 6.845667 -0.000080 0.000000 0.000674 0.000679 !forc 10 15 -0.134722 5.404218 37.674635 0.000080 0.000000 -0.000674 0.000679 STRESS TENSOR KI 0.0043549450 0.0000000000 0.0000100232 0.0000000000 0.0043674798 0.0000000000 0.0000100232 0.0000000000 0.0044276802 STRESS TENSOR G1 -0.0004320844 -0.0000000000 -0.0000046266 -0.0000000000 -0.0004303576 0.0000000000 -0.0000046266 0.0000000000 -0.0004425127 STRESS TENSOR G2 0.0003061968 0.0000000000 0.0000030657 0.0000000000 0.0003061049 0.0000000000 0.0000030657 0.0000000000 0.0003124870 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014731740 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014731740 0.0000000000 0.0000000000 0.0000000000 -0.0014731740 STRESS TENSOR XC -0.0015990617 -0.0000000000 -0.0000015609 -0.0000000000 -0.0015974267 0.0000000000 -0.0000015609 0.0000000000 -0.0016031997 STRESS TENSOR LO -0.1132310921 -0.0000000000 0.0010508458 -0.0000000000 -0.1152033433 0.0000000000 0.0010508458 0.0000000000 0.1087026299 STRESS TENSOR HA 0.0544900151 0.0000000000 -0.0003395432 0.0000000000 0.0553141566 0.0000000000 -0.0003395432 0.0000000000 -0.0537634204 STRESS TENSOR NL 0.0053323327 0.0000000000 -0.0000536933 0.0000000000 0.0053354731 0.0000000000 -0.0000536933 0.0000000000 0.0053001238 STRESS TENSOR EW 0.0506532216 0.0000000000 -0.0006653125 0.0000000000 0.0517823272 0.0000000000 -0.0006653125 0.0000000000 -0.0630641800 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000003606 -0.0000000000 0.0000007590 -0.0000000000 -0.0000013332 0.0000000000 0.0000007590 0.0000000000 -0.0000003661 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000003606 -0.0000000000 0.0000007590 -0.0000000000 -0.0000013332 0.0000000000 0.0000007590 0.0000000000 -0.0000003661 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.28899700 5.40421835 12.03095963 0.3025047 0.7500000 0.2703804 !ion 2 8.41012374 5.40421835 10.61858150 0.5916772 0.7500000 0.2387947 !ion 3 3.80812852 1.80140612 9.29535765 0.2684293 0.2500000 0.2089179 !ion 4 10.47254131 1.80140612 9.11991512 0.7363025 0.2500000 0.2052014 !ion 5 0.06177631 1.80140612 6.84566672 0.0051247 0.2500000 0.1537675 !ion 6 6.98882451 1.80140612 6.17330972 0.4913797 0.2500000 0.1388984 !ion 7 -0.00054942 5.40421835 4.20188780 0.0004448 0.7500000 0.0943816 !ion 8 7.13371896 5.40421835 3.60117518 0.5012565 0.7500000 0.0811287 !ion 9 3.37040890 5.40421835 1.29114626 0.2367773 0.7500000 0.0291148 !ion 10 10.88299551 5.40421835 1.27884161 0.7642175 0.7500000 0.0290913 !ion 11 9.88153791 1.80140612 32.46799863 0.6974953 0.2500000 0.7296196 !ion 12 5.76041117 1.80140612 33.88037676 0.4083228 0.2500000 0.7612053 !ion 13 10.36240639 5.40421835 35.20360060 0.7315707 0.7500000 0.7910821 !ion 14 3.69799360 5.40421835 35.37904313 0.2636975 0.7500000 0.7947986 !ion 15 -0.13472170 5.40421835 37.67463516 -0.0051247 0.7500000 0.8462325 !ion 16 7.18171040 5.40421835 38.32564854 0.5086203 0.7500000 0.8611016 !ion 17 -0.07239598 1.80140612 40.31841408 -0.0004448 0.2500000 0.9056184 !ion 18 7.03681595 1.80140612 40.89778307 0.4987435 0.2500000 0.9188713 !ion 19 10.80012601 1.80140612 43.20781199 0.7632227 0.2500000 0.9708852 !ion 20 3.28753940 1.80140612 43.22011664 0.2357825 0.2500000 0.9709087 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.06702389 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.013272 0.024088 0.031164 0.078388 0.089813 0.106195 ik = 2 0.037178 0.050045 0.056668 0.105977 0.107258 0.137667 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 13 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.04000 8 2 3 11 betar_dot_Psi 0.02900 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02700 36 4 5 26 m_Force_term_drv_of_flmt 0.01500 1 5 6 16 evolve_WFs_in_subspace 0.01300 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00600 2 8 9 10 modified_gram_schmidt 0.00400 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 23 m_CD_hardpart 0.00100 1 11 12 28 m_Force_term_Elocal_and_Epc 0.00100 1 12 13 30 m_CD_wd_chgq 0.00100 1 13 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.302505 0.750000 0.270380 4.2890 5.4042 12.0310 1 1 1 !** 2 0.591677 0.750000 0.238795 8.4101 5.4042 10.6186 1 1 1 !** 3 0.268429 0.250000 0.208918 3.8081 1.8014 9.2954 1 1 1 !** 4 0.736302 0.250000 0.205201 10.4725 1.8014 9.1199 1 1 1 !** 5 0.005125 0.250000 0.153768 0.0618 1.8014 6.8457 1 1 1 !** 6 0.491380 0.250000 0.138898 6.9888 1.8014 6.1733 1 1 1 !** 7 0.000445 0.750000 0.094382 -0.0005 5.4042 4.2019 1 1 1 !** 8 0.501256 0.750000 0.081129 7.1337 5.4042 3.6012 1 1 1 !** 9 0.236777 0.750000 0.029115 3.3704 5.4042 1.2911 1 1 1 !** 10 0.764218 0.750000 0.029091 10.8830 5.4042 1.2788 1 1 1 !** 11 0.697495 0.250000 0.729620 9.8815 1.8014 32.4680 1 1 1 !** 12 0.408323 0.250000 0.761205 5.7604 1.8014 33.8804 1 1 1 !** 13 0.731571 0.750000 0.791082 10.3624 5.4042 35.2036 1 1 1 !** 14 0.263698 0.750000 0.794799 3.6980 5.4042 35.3790 1 1 1 !** 15 -0.005125 0.750000 0.846232 -0.1347 5.4042 37.6746 1 1 1 !** 16 0.508620 0.750000 0.861102 7.1817 5.4042 38.3256 1 1 1 !** 17 -0.000445 0.250000 0.905618 -0.0724 1.8014 40.3184 1 1 1 !** 18 0.498744 0.250000 0.918871 7.0368 1.8014 40.8978 1 1 1 !** 19 0.763223 0.250000 0.970885 10.8001 1.8014 43.2078 1 1 1 !** 20 0.235782 0.250000 0.970909 3.2875 1.8014 43.2201 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2434803064 -0.0000000000 -0.0213436316 b_vector -0.0000000000 7.2056244614 -0.0000000000 c_vector -0.0729453955 0.0000000000 44.5203018855 -- stress tensor obtained from iteration_unit_cell 324 -- 0.0000003606 -0.0000000000 0.0000007590 -0.0000000000 -0.0000013332 0.0000000000 0.0000007590 0.0000000000 -0.0000003661 -- current cps and pos -- 4.2889969969 5.4042183461 12.0309596274 0.3025047185 0.7500000000 0.2703803808 8.4101237360 5.4042183461 10.6185814951 0.5916772113 0.7500000000 0.2387946529 3.8081285201 1.8014061154 9.2953576526 0.2684293470 0.2500000000 0.2089178760 10.4725413099 1.8014061154 9.1199151229 0.7363024756 0.2500000000 0.2052014498 0.0617763057 1.8014061154 6.8456667220 0.0051246561 0.2500000000 0.1537675130 6.9888245127 1.8014061154 6.1733097167 0.4913796600 0.2500000000 0.1388983740 -0.0005494155 5.4042183461 4.2018878036 0.0004447851 0.7500000000 0.0943815994 7.1337189619 5.4042183461 3.6011751846 0.5012564888 0.7500000000 0.0811286911 3.3704089025 5.4042183461 1.2911462608 0.2367772919 0.7500000000 0.0291148059 10.8829955096 5.4042183461 1.2788416139 0.7642175473 0.7500000000 0.0290912850 9.8815379140 1.8014061154 32.4679986265 0.6974952815 0.2500000000 0.7296196192 5.7604111749 1.8014061154 33.8803767589 0.4083227887 0.2500000000 0.7612053471 10.3624063908 5.4042183461 35.2036006013 0.7315706530 0.7500000000 0.7910821240 3.6979936010 5.4042183461 35.3790431310 0.2636975244 0.7500000000 0.7947985502 -0.1347217012 5.4042183461 37.6746351635 -0.0051246561 0.7500000000 0.8462324870 7.1817103982 5.4042183461 38.3256485372 0.5086203400 0.7500000000 0.8611016260 -0.0723959800 1.8014061154 40.3184140820 -0.0004447851 0.2500000000 0.9056184006 7.0368159491 1.8014061154 40.8977830693 0.4987435112 0.2500000000 0.9188713089 10.8001260084 1.8014061154 43.2078119931 0.7632227081 0.2500000000 0.9708851941 3.2875394014 1.8014061154 43.2201166400 0.2357824527 0.2500000000 0.9709087150 -- max. stress : 0.0000013332 -- -- force acting on the unit cell -- a_vector 0.0000051201 0.0000000000 0.0000108188 b_vector -0.0000000000 -0.0000096066 0.0000000000 c_vector 0.0000337650 -0.0000000000 -0.0000163555 -- BFGS force acting on the unit cell -- a_vector 0.0001433420 -0.0000000000 0.0000472377 b_vector -0.0000000000 0.0000401435 -0.0000000000 c_vector 0.0001441118 0.0000000000 -0.0017876482 max: 0.0017876482 -- new lattice -- a_vector 14.2436236484 -0.0000000000 -0.0212963938 b_vector -0.0000000000 7.2056646050 -0.0000000000 c_vector -0.0728012836 0.0000000000 44.5185142374 -- new cps and pos -- 4.2890793236 5.4042484537 12.0304905721 0.3025047185 0.7500000000 0.2703803808 8.4102429614 5.4042484537 10.6181825638 0.5916772113 0.7500000000 0.2387946529 3.8081971049 1.8014161512 9.2949968609 0.2684293470 0.2500000000 0.2089178760 10.4726764249 1.8014161512 9.1195830762 0.7363024756 0.2500000000 0.2052014498 0.0617992000 1.8014161512 6.8453920819 0.0051246561 0.2500000000 0.1537675130 6.9889149650 1.8014161512 6.1730846269 0.4913796600 0.2500000000 0.1388983740 -0.0005357502 5.4042484537 4.2017191035 0.0004447851 0.7500000000 0.0943815994 7.1338025046 5.4042484537 3.6010538333 0.5012564888 0.7500000000 0.0811286911 3.3704470385 5.4042484537 1.2911053986 0.2367772919 0.7500000000 0.0291148059 10.8831092465 5.4042484537 1.2788257089 0.7642175473 0.7500000000 0.0290912850 9.8817430412 1.8014161512 32.4667272715 0.6974952815 0.2500000000 0.7296196192 5.7605794034 1.8014161512 33.8790352798 0.4083227887 0.2500000000 0.7612053471 10.3626252600 5.4042484537 35.2022209826 0.7315706530 0.7500000000 0.7910821240 3.6981459399 5.4042484537 35.3776347673 0.2636975244 0.7500000000 0.7947985502 -0.1346004837 5.4042484537 37.6731221555 -0.0051246561 0.7500000000 0.8462324870 7.1819073998 5.4042484537 38.3241332166 0.5086203400 0.7500000000 0.8611016260 -0.0722655334 1.8014161512 40.3167951339 -0.0004447851 0.2500000000 0.9056184006 7.0370198602 1.8014161512 40.8961640102 0.4987435112 0.2500000000 0.9188713089 10.8003753263 1.8014161512 43.2061124449 0.7632227081 0.2500000000 0.9708851941 3.2877131184 1.8014161512 43.2183921347 0.2357824527 0.2500000000 0.9709087150 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4411 0.0000 0.0002 14.2436 -0.0000 -0.0728 0.0000 0.8720 0.0000 -0.0000 7.2057 0.0000 0.0007 -0.0000 0.1411 -0.0213 -0.0000 44.5185 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.24364 a2= 7.20566 a3= 44.51857 a.u. a = 90.00000 b = 90.17936 g = 90.00000 deg. axis angle 19.66038 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4411 0.0000 0.0002 14.2436 -0.0000 -0.0728 0.0000 0.8720 0.0000 -0.0000 7.2057 0.0000 0.0007 -0.0000 0.1411 -0.0213 -0.0000 44.5185 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.289079324 5.404248454 12.030490572 0.000000000 2 8.410242961 5.404248454 10.618182564 0.000000000 3 3.808197105 1.801416151 9.294996861 0.000000000 4 10.472676425 1.801416151 9.119583076 0.000000000 5 0.061799200 1.801416151 6.845392082 0.000000000 6 6.988914965 1.801416151 6.173084627 0.000000000 7 -0.000535750 5.404248454 4.201719103 0.000000000 8 7.133802505 5.404248454 3.601053833 0.000000000 9 3.370447038 5.404248454 1.291105399 0.000000000 10 10.883109246 5.404248454 1.278825709 0.000000000 11 9.881743041 1.801416151 32.466727271 0.000000000 12 5.760579403 1.801416151 33.879035280 0.000000000 13 10.362625260 5.404248454 35.202220983 0.000000000 14 3.698145940 5.404248454 35.377634767 0.000000000 15 -0.134600484 5.404248454 37.673122155 0.000000000 16 7.181907400 5.404248454 38.324133217 0.000000000 17 -0.072265533 1.801416151 40.316795134 0.000000000 18 7.037019860 1.801416151 40.896164010 0.000000000 19 10.800375326 1.801416151 43.206112445 0.000000000 20 3.287713118 1.801416151 43.218392135 0.000000000 === Symmetrized internal coordinates === 1 0.302504719 0.750000000 0.270380381 2 0.591677211 0.750000000 0.238794653 3 0.268429347 0.250000000 0.208917876 4 0.736302476 0.250000000 0.205201450 5 0.005124656 0.250000000 0.153767513 6 0.491379660 0.250000000 0.138898374 7 0.000444785 0.750000000 0.094381599 8 0.501256489 0.750000000 0.081128691 9 0.236777292 0.750000000 0.029114806 10 0.764217547 0.750000000 0.029091285 11 0.697495281 0.250000000 0.729619619 12 0.408322789 0.250000000 0.761205347 13 0.731570653 0.750000000 0.791082124 14 0.263697524 0.750000000 0.794798550 15 -0.005124656 0.750000000 0.846232487 16 0.508620340 0.750000000 0.861101626 17 -0.000444785 0.250000000 0.905618401 18 0.498743511 0.250000000 0.918871309 19 0.763222708 0.250000000 0.970885194 20 0.235782453 0.250000000 0.970908715 === Lattice parameters === a ,b ,c = 14.24363957 7.20566460 44.51857376 Bohr alpha,beta,gamma = 90.00000000 90.17936179 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 3.6028 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 3.6028 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 -0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 57 KNXP,KNYP,KNZP = 19 10 57 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 57 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 4957 39479 39479 !pwBS kgp_reduced = 39479 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 39479 !kgp = 39479 !kgp_reduced = 39479 !|| ista_kngp, iend_kngp = 1, 1974, mp_kngp = 1974, kngp = 39479 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 768 n_rGpv = 19 10 57 mmdim = 38 20 114 !pwBS: g_list size = 38 20 114 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 275362112 275350592 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 275350784 276223616 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3270 0.0704 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1090 0.0704 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 4960 4960 6155 !# JJT(=sum(iba)) = 9879 MEAN GRV = 3.99955739 !# pwbs kg_gamma = 0 ! iba( 1) = 4919, nbase( 4919, 1) = 6155 ! iba( 2) = 4960, nbase( 4960, 2) = 5595 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 1974, mp_kgpm = 1974, kgpm = 39479 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4919 <> !|| ik = 2 iba( 2) = 4960 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002089660072 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2089660072D-02 alf = 2.166667 aamin = 13.000000 ! kg = 39479 newldg = 13139 Ewald sum = 0.179882370395D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 17 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.83200 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 15 m_ES_Vnonlocal_W 0.04000 8 3 4 11 betar_dot_Psi 0.03400 12 4 5 13 m_ES_WF_in_Rspace(1) 0.03200 42 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01500 1 7 8 16 evolve_WFs_in_subspace 0.01300 2 8 9 4 m_PP_local_part 0.01300 1 9 10 12 energy_eigen_values 0.01100 4 10 11 10 modified_gram_schmidt 0.00700 4 11 12 22 m_CD_softpart 0.00700 1 12 13 23 m_CD_hardpart 0.00100 1 13 14 25 m_CD_mix_pulay 0.00100 1 14 15 14 m_ES_sort_eigen_values 0.00100 1 15 16 28 m_Force_term_Elocal_and_Epc 0.00100 1 16 17 30 m_CD_wd_chgq 0.00100 1 17 <> ---- iteration(total, unitcell, ionic, elelctronic) = 12001 325 1 1 ---- TOTAL ENERGY FOR 12001 -TH ITER= -50.422293913455 edel = 0.281829D+02 : SOLVER = SUBMAT + PKOSUGI KI= 50.772557338816 HA= 199.586560837042 XC= -22.052985868857 LO= -476.337042997686 NL= 17.726246382519 EW= 179.882370394711 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 662, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines (12001) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06200 24.12 6 1 2 17 decide_correction_vector 0.05500 21.40 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04100 15.95 54 3 4 20 prepare_Hloc_phi 0.03900 15.18 6 4 5 15 m_ES_Vnonlocal_W 0.03500 13.62 8 5 6 8 m_XC_cal_potential 0.02400 9.34 2 6 7 11 betar_dot_Psi 0.02100 8.17 10 7 8 16 evolve_WFs_in_subspace 0.01600 6.23 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.67 6 9 10 22 m_CD_softpart 0.00700 2.72 1 10 Total cputime of ( 12001 )-th iteration 0.25700 / 2601.241 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 12002 325 1 2 ---- TOTAL ENERGY FOR 12002 -TH ITER= -76.274335955039 edel = -0.258520D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.684639157686 HA= 271.352792918741 XC= -24.270171381815 LO= -556.644139260648 NL= 20.720172216286 EW= 179.882370394711 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 8, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 12003 325 1 3 ---- TOTAL ENERGY FOR 12003 -TH ITER= -77.829567797560 edel = -0.155523D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.626521339001 HA= 272.022894418273 XC= -24.378813390899 LO= -556.585522255428 NL= 19.602981696781 EW= 179.882370394711 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12004 325 1 4 ---- TOTAL ENERGY FOR 12004 -TH ITER= -78.197472403021 edel = -0.367905D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.190247301883 HA= 270.005189024888 XC= -24.268265327557 LO= -553.878625229725 NL= 18.871611432778 EW= 179.882370394711 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12005 325 1 5 ---- TOTAL ENERGY FOR 12005 -TH ITER= -78.432840269168 edel = -0.235368D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.340263682001 HA= 266.039417378508 XC= -23.964001778553 LO= -548.370351182952 NL= 17.639461237118 EW= 179.882370394711 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12006 325 1 6 ---- TOTAL ENERGY FOR 12006 -TH ITER= -78.466185238764 edel = -0.333450D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.342781308830 HA= 265.245170428520 XC= -23.962721814645 LO= -547.579484444054 NL= 17.605698887874 EW= 179.882370394711 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12007 325 1 7 ---- TOTAL ENERGY FOR 12007 -TH ITER= -78.526041136975 edel = -0.598559D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.298053146439 HA= 263.052007072711 XC= -23.946909153178 LO= -545.292408599562 NL= 17.480846001904 EW= 179.882370394711 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12008 325 1 8 ---- TOTAL ENERGY FOR 12008 -TH ITER= -78.541275599647 edel = -0.152345D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.264768824960 HA= 262.362210598351 XC= -23.934720622118 LO= -544.568243681770 NL= 17.452338886219 EW= 179.882370394711 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12009 325 1 9 ---- TOTAL ENERGY FOR 12009 -TH ITER= -78.573944099074 edel = -0.326685D-01 : SOLVER = SUBMAT + RMM3 KI= 30.185032903346 HA= 260.391201963240 XC= -23.904339422659 LO= -542.557234222314 NL= 17.429024284602 EW= 179.882370394711 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1152, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines (12009) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03000 18.99 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02800 17.72 36 2 3 11 betar_dot_Psi 0.02500 15.82 10 3 4 8 m_XC_cal_potential 0.02400 15.19 2 4 5 10 modified_gram_schmidt 0.01500 9.49 2 5 6 16 evolve_WFs_in_subspace 0.01500 9.49 2 6 7 22 m_CD_softpart 0.00700 4.43 1 7 8 12 energy_eigen_values 0.00400 2.53 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 12009 )-th iteration 0.15800 / 2603.210 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 12010 325 1 10 ---- TOTAL ENERGY FOR 12010 -TH ITER= -78.587997950066 edel = -0.140539D-01 : SOLVER = SUBMAT + RMM3 KI= 30.145614272502 HA= 259.085179002092 XC= -23.890057400051 LO= -541.226059398505 NL= 17.414955179185 EW= 179.882370394711 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1480, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 12011 325 1 11 ---- TOTAL ENERGY FOR 12011 -TH ITER= -78.597555235578 edel = -0.955729D-02 : SOLVER = SUBMAT + RMM3 KI= 30.115659048798 HA= 258.101496149563 XC= -23.878078403660 LO= -540.209057207542 NL= 17.390054782551 EW= 179.882370394711 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3685, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 12012 325 1 12 ---- TOTAL ENERGY FOR 12012 -TH ITER= -78.600812120592 edel = -0.325689D-02 : SOLVER = SUBMAT + RMM3 KI= 30.091196584917 HA= 256.745742079245 XC= -23.868199774929 LO= -538.833285413925 NL= 17.381364009389 EW= 179.882370394711 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3505, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 12013 325 1 13 ---- TOTAL ENERGY FOR 12013 -TH ITER= -78.604210544247 edel = -0.339842D-02 : SOLVER = SUBMAT + RMM3 KI= 30.078522194853 HA= 256.387131711738 XC= -23.862487613810 LO= -538.480347030554 NL= 17.390599798814 EW= 179.882370394711 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3224, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 12014 325 1 14 ---- TOTAL ENERGY FOR 12014 -TH ITER= -78.604193333567 edel = 0.172107D-04 : SOLVER = SUBMAT + RMM3 KI= 30.069876853394 HA= 256.276033333609 XC= -23.858116977237 LO= -538.365743023283 NL= 17.391386085240 EW= 179.882370394711 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1427, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 12015 325 1 15 ---- TOTAL ENERGY FOR 12015 -TH ITER= -78.604956888247 edel = -0.763555D-03 : SOLVER = SUBMAT + RMM3 KI= 30.061864482350 HA= 256.350200937333 XC= -23.856054373054 LO= -538.424591669818 NL= 17.381253340230 EW= 179.882370394711 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1189, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 12016 325 1 16 ---- TOTAL ENERGY FOR 12016 -TH ITER= -78.605027341270 edel = -0.704530D-04 : SOLVER = SUBMAT + RMM3 KI= 30.050375990382 HA= 256.232373484978 XC= -23.851933222653 LO= -538.290520541631 NL= 17.372306552944 EW= 179.882370394711 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12017 325 1 17 ---- TOTAL ENERGY FOR 12017 -TH ITER= -78.605101970279 edel = -0.746290D-04 : SOLVER = SUBMAT + RMM3 KI= 30.049799122930 HA= 256.227565751245 XC= -23.851988330747 LO= -538.285947513043 NL= 17.373098604626 EW= 179.882370394711 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12018 325 1 18 ---- TOTAL ENERGY FOR 12018 -TH ITER= -78.605163934564 edel = -0.619643D-04 : SOLVER = SUBMAT + RMM3 KI= 30.044072507448 HA= 256.108579597361 XC= -23.849848059488 LO= -538.160266060849 NL= 17.369927686251 EW= 179.882370394711 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12019 325 1 19 ---- TOTAL ENERGY FOR 12019 -TH ITER= -78.605171497285 edel = -0.756272D-05 : SOLVER = SUBMAT + RMM3 KI= 30.043499908268 HA= 256.081570190432 XC= -23.849606670629 LO= -538.133478934445 NL= 17.370473614377 EW= 179.882370394711 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12020 325 1 20 ---- TOTAL ENERGY FOR 12020 -TH ITER= -78.605177950498 edel = -0.645321D-05 : SOLVER = SUBMAT + RMM3 KI= 30.043065804958 HA= 256.037610928141 XC= -23.849329382898 LO= -538.089380292502 NL= 17.370484597091 EW= 179.882370394711 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12021 325 1 21 ---- TOTAL ENERGY FOR 12021 -TH ITER= -78.605179133233 edel = -0.118274D-05 : SOLVER = SUBMAT + RMM3 KI= 30.042963718682 HA= 256.028999402108 XC= -23.849302061344 LO= -538.080618182459 NL= 17.370407595068 EW= 179.882370394711 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12022 325 1 22 ---- TOTAL ENERGY FOR 12022 -TH ITER= -78.605180512555 edel = -0.137932D-05 : SOLVER = SUBMAT + RMM3 KI= 30.043424635102 HA= 256.041114425701 XC= -23.849480901132 LO= -538.093328542727 NL= 17.370719475790 EW= 179.882370394711 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12023 325 1 23 ---- TOTAL ENERGY FOR 12023 -TH ITER= -78.605180915739 edel = -0.403184D-06 : SOLVER = SUBMAT + RMM3 KI= 30.043348927406 HA= 256.039342250980 XC= -23.849440370326 LO= -538.091410711786 NL= 17.370608593276 EW= 179.882370394711 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12024 325 1 24 ---- TOTAL ENERGY FOR 12024 -TH ITER= -78.605181231950 edel = -0.316211D-06 : SOLVER = SUBMAT + RMM3 KI= 30.043292558876 HA= 256.043467243177 XC= -23.849419735845 LO= -538.095405527964 NL= 17.370513835095 EW= 179.882370394711 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12025 325 1 25 ---- TOTAL ENERGY FOR 12025 -TH ITER= -78.605181393643 edel = -0.161694D-06 : SOLVER = SUBMAT + RMM3 KI= 30.043380818385 HA= 256.053074840158 XC= -23.849452358539 LO= -538.105120057030 NL= 17.370564968671 EW= 179.882370394711 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12026 325 1 26 ---- TOTAL ENERGY FOR 12026 -TH ITER= -78.605181438640 edel = -0.449969D-07 : SOLVER = SUBMAT + RMM3 KI= 30.043420508014 HA= 256.054080594344 XC= -23.849466566592 LO= -538.106192399472 NL= 17.370606030355 EW= 179.882370394711 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12027 325 1 27 ---- TOTAL ENERGY FOR 12027 -TH ITER= -78.605181491959 edel = -0.533194D-07 : SOLVER = SUBMAT + RMM3 KI= 30.043399026438 HA= 256.052687940886 XC= -23.849456553332 LO= -538.104786073187 NL= 17.370603772524 EW= 179.882370394711 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12028 325 1 28 ---- TOTAL ENERGY FOR 12028 -TH ITER= -78.605181530314 edel = -0.383545D-07 : SOLVER = SUBMAT + RMM3 KI= 30.043351414261 HA= 256.050736145661 XC= -23.849437260654 LO= -538.102777465835 NL= 17.370575241542 EW= 179.882370394711 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12029 325 1 29 ---- TOTAL ENERGY FOR 12029 -TH ITER= -78.605181538581 edel = -0.826746D-08 : SOLVER = SUBMAT + RMM3 KI= 30.043329652412 HA= 256.048818643697 XC= -23.849428370463 LO= -538.100840985033 NL= 17.370569126094 EW= 179.882370394711 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12030 325 1 30 ---- TOTAL ENERGY FOR 12030 -TH ITER= -78.605181544694 edel = -0.611243D-08 : SOLVER = SUBMAT + RMM3 KI= 30.043320107032 HA= 256.048337310062 XC= -23.849424758312 LO= -538.100349863147 NL= 17.370565264960 EW= 179.882370394711 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12031 325 1 31 ---- TOTAL ENERGY FOR 12031 -TH ITER= -78.605181555203 edel = -0.105096D-07 : SOLVER = SUBMAT + RMM3 KI= 30.043324163220 HA= 256.049003397478 XC= -23.849426610711 LO= -538.101021395567 NL= 17.370568495665 EW= 179.882370394711 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12032 325 1 32 ---- TOTAL ENERGY FOR 12032 -TH ITER= -78.605181556264 edel = -0.106027D-08 : SOLVER = SUBMAT + RMM3 KI= 30.043330940348 HA= 256.049222425589 XC= -23.849428938041 LO= -538.101246647548 NL= 17.370570268677 EW= 179.882370394711 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1060D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 12032 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.289079 5.404248 12.030491 0.000321 0.000000 0.000940 0.000993 !forc 2 11 9.881743 1.801416 32.466727 -0.000321 0.000000 -0.000940 0.000993 !forc 3 4 10.472676 1.801416 9.119583 -0.000162 0.000000 0.000964 0.000978 !forc 4 14 3.698146 5.404248 35.377635 0.000162 0.000000 -0.000964 0.000978 !forc 5 12 5.760579 1.801416 33.879035 0.000034 0.000000 -0.000928 0.000929 !forc 6 2 8.410243 5.404248 10.618183 -0.000034 0.000000 0.000928 0.000929 !forc 7 13 10.362625 5.404248 35.202221 0.000064 0.000000 -0.000758 0.000761 !forc 8 3 3.808197 1.801416 9.294997 -0.000064 0.000000 0.000758 0.000761 !forc 9 5 0.061799 1.801416 6.845392 -0.000078 0.000000 0.000677 0.000682 !forc 10 15 -0.134600 5.404248 37.673122 0.000078 0.000000 -0.000677 0.000682 STRESS TENSOR KI 0.0043550528 -0.0000000000 0.0000100228 -0.0000000000 0.0043676009 0.0000000000 0.0000100228 0.0000000000 0.0044278972 STRESS TENSOR G1 -0.0004320930 0.0000000000 -0.0000046263 0.0000000000 -0.0004303654 -0.0000000000 -0.0000046263 -0.0000000000 -0.0004425266 STRESS TENSOR G2 0.0003062029 -0.0000000000 0.0000030655 -0.0000000000 0.0003061106 0.0000000000 0.0000030655 0.0000000000 0.0003124969 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014732181 0.0000000000 0.0000000000 0.0000000000 -0.0014732181 -0.0000000000 0.0000000000 -0.0000000000 -0.0014732181 STRESS TENSOR XC -0.0015991082 0.0000000000 -0.0000015608 0.0000000000 -0.0015974729 -0.0000000000 -0.0000015608 -0.0000000000 -0.0016032479 STRESS TENSOR LO -0.1132274408 0.0000000000 0.0010501010 0.0000000000 -0.1151998459 0.0000000000 0.0010501010 0.0000000000 0.1086990226 STRESS TENSOR HA 0.0544880957 -0.0000000000 -0.0003391761 -0.0000000000 0.0553122853 -0.0000000000 -0.0003391761 -0.0000000000 -0.0537614767 STRESS TENSOR NL 0.0053324937 -0.0000000000 -0.0000536978 -0.0000000000 0.0053356411 0.0000000000 -0.0000536978 0.0000000000 0.0053002735 STRESS TENSOR EW 0.0506512659 -0.0000000000 -0.0006649352 -0.0000000000 0.0517804771 -0.0000000000 -0.0006649352 -0.0000000000 -0.0630627353 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000003591 0.0000000000 0.0000007539 0.0000000000 -0.0000013144 -0.0000000000 0.0000007539 -0.0000000000 -0.0000002667 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000003591 0.0000000000 0.0000007539 0.0000000000 -0.0000013144 -0.0000000000 0.0000007539 -0.0000000000 -0.0000002667 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.28907932 5.40424845 12.03049057 0.3025047 0.7500000 0.2703804 !ion 2 8.41024296 5.40424845 10.61818256 0.5916772 0.7500000 0.2387947 !ion 3 3.80819710 1.80141615 9.29499686 0.2684293 0.2500000 0.2089179 !ion 4 10.47267642 1.80141615 9.11958308 0.7363025 0.2500000 0.2052014 !ion 5 0.06179920 1.80141615 6.84539208 0.0051247 0.2500000 0.1537675 !ion 6 6.98891497 1.80141615 6.17308463 0.4913797 0.2500000 0.1388984 !ion 7 -0.00053575 5.40424845 4.20171910 0.0004448 0.7500000 0.0943816 !ion 8 7.13380250 5.40424845 3.60105383 0.5012565 0.7500000 0.0811287 !ion 9 3.37044704 5.40424845 1.29110540 0.2367773 0.7500000 0.0291148 !ion 10 10.88310925 5.40424845 1.27882571 0.7642175 0.7500000 0.0290913 !ion 11 9.88174304 1.80141615 32.46672727 0.6974953 0.2500000 0.7296196 !ion 12 5.76057940 1.80141615 33.87903528 0.4083228 0.2500000 0.7612053 !ion 13 10.36262526 5.40424845 35.20222098 0.7315707 0.7500000 0.7910821 !ion 14 3.69814594 5.40424845 35.37763477 0.2636975 0.7500000 0.7947986 !ion 15 -0.13460048 5.40424845 37.67312216 -0.0051247 0.7500000 0.8462325 !ion 16 7.18190740 5.40424845 38.32413322 0.5086203 0.7500000 0.8611016 !ion 17 -0.07226553 1.80141615 40.31679513 -0.0004448 0.2500000 0.9056184 !ion 18 7.03701986 1.80141615 40.89616401 0.4987435 0.2500000 0.9188713 !ion 19 10.80037533 1.80141615 43.20611244 0.7632227 0.2500000 0.9708852 !ion 20 3.28771312 1.80141615 43.21839213 0.2357825 0.2500000 0.9709087 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.06679081 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.013275 0.024097 0.031174 0.078394 0.089821 0.106204 ik = 2 0.037185 0.050056 0.056678 0.105983 0.107263 0.137721 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.03300 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 36 3 4 11 betar_dot_Psi 0.02100 10 4 5 16 evolve_WFs_in_subspace 0.01500 2 5 6 10 modified_gram_schmidt 0.01400 2 6 7 26 m_Force_term_drv_of_flmt 0.01400 1 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00500 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 23 m_CD_hardpart 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.302505 0.750000 0.270380 4.2891 5.4042 12.0305 1 1 1 !** 2 0.591677 0.750000 0.238795 8.4102 5.4042 10.6182 1 1 1 !** 3 0.268429 0.250000 0.208918 3.8082 1.8014 9.2950 1 1 1 !** 4 0.736302 0.250000 0.205201 10.4727 1.8014 9.1196 1 1 1 !** 5 0.005125 0.250000 0.153768 0.0618 1.8014 6.8454 1 1 1 !** 6 0.491380 0.250000 0.138898 6.9889 1.8014 6.1731 1 1 1 !** 7 0.000445 0.750000 0.094382 -0.0005 5.4042 4.2017 1 1 1 !** 8 0.501256 0.750000 0.081129 7.1338 5.4042 3.6011 1 1 1 !** 9 0.236777 0.750000 0.029115 3.3704 5.4042 1.2911 1 1 1 !** 10 0.764218 0.750000 0.029091 10.8831 5.4042 1.2788 1 1 1 !** 11 0.697495 0.250000 0.729620 9.8817 1.8014 32.4667 1 1 1 !** 12 0.408323 0.250000 0.761205 5.7606 1.8014 33.8790 1 1 1 !** 13 0.731571 0.750000 0.791082 10.3626 5.4042 35.2022 1 1 1 !** 14 0.263698 0.750000 0.794799 3.6981 5.4042 35.3776 1 1 1 !** 15 -0.005125 0.750000 0.846232 -0.1346 5.4042 37.6731 1 1 1 !** 16 0.508620 0.750000 0.861102 7.1819 5.4042 38.3241 1 1 1 !** 17 -0.000445 0.250000 0.905618 -0.0723 1.8014 40.3168 1 1 1 !** 18 0.498744 0.250000 0.918871 7.0370 1.8014 40.8962 1 1 1 !** 19 0.763223 0.250000 0.970885 10.8004 1.8014 43.2061 1 1 1 !** 20 0.235782 0.250000 0.970909 3.2877 1.8014 43.2184 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2436236484 -0.0000000000 -0.0212963938 b_vector -0.0000000000 7.2056646050 -0.0000000000 c_vector -0.0728012836 0.0000000000 44.5185142374 -- stress tensor obtained from iteration_unit_cell 325 -- 0.0000003591 0.0000000000 0.0000007539 0.0000000000 -0.0000013144 -0.0000000000 0.0000007539 -0.0000000000 -0.0000002667 -- current cps and pos -- 4.2890793236 5.4042484537 12.0304905721 0.3025047185 0.7500000000 0.2703803808 8.4102429614 5.4042484537 10.6181825638 0.5916772113 0.7500000000 0.2387946529 3.8081971049 1.8014161512 9.2949968609 0.2684293470 0.2500000000 0.2089178760 10.4726764249 1.8014161512 9.1195830762 0.7363024756 0.2500000000 0.2052014498 0.0617992000 1.8014161512 6.8453920819 0.0051246561 0.2500000000 0.1537675130 6.9889149650 1.8014161512 6.1730846269 0.4913796600 0.2500000000 0.1388983740 -0.0005357502 5.4042484537 4.2017191035 0.0004447851 0.7500000000 0.0943815994 7.1338025046 5.4042484537 3.6010538333 0.5012564888 0.7500000000 0.0811286911 3.3704470385 5.4042484537 1.2911053986 0.2367772919 0.7500000000 0.0291148059 10.8831092465 5.4042484537 1.2788257088 0.7642175473 0.7500000000 0.0290912850 9.8817430412 1.8014161512 32.4667272715 0.6974952815 0.2500000000 0.7296196192 5.7605794034 1.8014161512 33.8790352798 0.4083227887 0.2500000000 0.7612053471 10.3626252600 5.4042484537 35.2022209826 0.7315706530 0.7500000000 0.7910821240 3.6981459399 5.4042484537 35.3776347673 0.2636975244 0.7500000000 0.7947985502 -0.1346004837 5.4042484537 37.6731221555 -0.0051246561 0.7500000000 0.8462324870 7.1819073998 5.4042484537 38.3241332166 0.5086203400 0.7500000000 0.8611016260 -0.0722655334 1.8014161512 40.3167951339 -0.0004447851 0.2500000000 0.9056184006 7.0370198602 1.8014161512 40.8961640102 0.4987435112 0.2500000000 0.9188713089 10.8003753263 1.8014161512 43.2061124449 0.7632227081 0.2500000000 0.9708851941 3.2877131184 1.8014161512 43.2183921347 0.2357824527 0.2500000000 0.9709087150 -- max. stress : 0.0000013144 -- -- force acting on the unit cell -- a_vector 0.0000050991 0.0000000000 0.0000107435 b_vector -0.0000000000 -0.0000094715 0.0000000000 c_vector 0.0000335348 -0.0000000000 -0.0000119288 -- BFGS force acting on the unit cell -- a_vector 0.0001279952 -0.0000000000 0.0000661986 b_vector -0.0000000000 0.0000072338 -0.0000000000 c_vector 0.0002039390 0.0000000000 -0.0014830617 max: 0.0014830617 -- new lattice -- a_vector 14.2437516436 -0.0000000000 -0.0212301952 b_vector -0.0000000000 7.2056718388 -0.0000000000 c_vector -0.0725973447 0.0000000000 44.5170311757 -- new cps and pos -- 4.2891731838 5.4042538791 12.0301096067 0.3025047185 0.7500000000 0.2703803808 8.4103673928 5.4042538791 10.6178675848 0.5916772113 0.7500000000 0.2387946529 3.8082740690 1.8014179597 9.2947047925 0.2684293470 0.2500000000 0.2089178760 10.4728125167 1.8014179597 9.1193274920 0.7363024756 0.2500000000 0.2052014498 0.0618312152 1.8014179597 6.8451643744 0.0051246561 0.2500000000 0.1537675130 6.9890061860 1.8014179597 6.1729111607 0.4913796600 0.2500000000 0.1388983740 -0.0005164452 5.4042538791 4.2015791592 0.0004447851 0.7500000000 0.0943815994 7.1338832083 5.4042538791 3.6009666969 0.5012564888 0.7500000000 0.0811286911 3.3704832825 5.4042538791 1.2910778939 0.2367772919 0.7500000000 0.0291148059 10.8832129955 5.4042538791 1.2788331548 0.7642175473 0.7500000000 0.0290912850 9.8819811151 1.8014179597 32.4656913738 0.6974952815 0.2500000000 0.7296196192 5.7607869062 1.8014179597 33.8779333957 0.4083227887 0.2500000000 0.7612053471 10.3628802299 5.4042538791 35.2010961879 0.7315706530 0.7500000000 0.7910821240 3.6983417823 5.4042538791 35.3764734884 0.2636975244 0.7500000000 0.7947985502 -0.1344285598 5.4042538791 37.6718668012 -0.0051246561 0.7500000000 0.8462324870 7.1821481129 5.4042538791 38.3228898197 0.5086203400 0.7500000000 0.8611016260 -0.0720808995 1.8014179597 40.3154520165 -0.0004447851 0.2500000000 0.9056184006 7.0372710907 1.8014179597 40.8948342835 0.4987435112 0.2500000000 0.9188713089 10.8006710165 1.8014179597 43.2047230865 0.7632227081 0.2500000000 0.9708851941 3.2879413035 1.8014179597 43.2169678256 0.2357824527 0.2500000000 0.9709087150 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4411 0.0000 0.0002 14.2438 -0.0000 -0.0726 0.0000 0.8720 0.0000 -0.0000 7.2057 0.0000 0.0007 -0.0000 0.1411 -0.0212 -0.0000 44.5170 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.24377 a2= 7.20567 a3= 44.51709 a.u. a = 90.00000 b = 90.17884 g = 90.00000 deg. axis angle 19.66130 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4411 0.0000 0.0002 14.2438 -0.0000 -0.0726 0.0000 0.8720 0.0000 -0.0000 7.2057 0.0000 0.0007 -0.0000 0.1411 -0.0212 -0.0000 44.5170 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.289173184 5.404253879 12.030109607 0.000000000 2 8.410367393 5.404253879 10.617867585 0.000000000 3 3.808274069 1.801417960 9.294704792 0.000000000 4 10.472812517 1.801417960 9.119327492 0.000000000 5 0.061831215 1.801417960 6.845164374 0.000000000 6 6.989006186 1.801417960 6.172911161 0.000000000 7 -0.000516445 5.404253879 4.201579159 0.000000000 8 7.133883208 5.404253879 3.600966697 0.000000000 9 3.370483282 5.404253879 1.291077894 0.000000000 10 10.883212995 5.404253879 1.278833155 0.000000000 11 9.881981115 1.801417960 32.465691374 0.000000000 12 5.760786906 1.801417960 33.877933396 0.000000000 13 10.362880230 5.404253879 35.201096188 0.000000000 14 3.698341782 5.404253879 35.376473488 0.000000000 15 -0.134428560 5.404253879 37.671866801 0.000000000 16 7.182148113 5.404253879 38.322889820 0.000000000 17 -0.072080899 1.801417960 40.315452016 0.000000000 18 7.037271091 1.801417960 40.894834283 0.000000000 19 10.800671016 1.801417960 43.204723087 0.000000000 20 3.287941303 1.801417960 43.216967826 0.000000000 === Symmetrized internal coordinates === 1 0.302504719 0.750000000 0.270380381 2 0.591677211 0.750000000 0.238794653 3 0.268429347 0.250000000 0.208917876 4 0.736302476 0.250000000 0.205201450 5 0.005124656 0.250000000 0.153767513 6 0.491379660 0.250000000 0.138898374 7 0.000444785 0.750000000 0.094381599 8 0.501256489 0.750000000 0.081128691 9 0.236777292 0.750000000 0.029114806 10 0.764217547 0.750000000 0.029091285 11 0.697495281 0.250000000 0.729619619 12 0.408322789 0.250000000 0.761205347 13 0.731570653 0.750000000 0.791082124 14 0.263697524 0.750000000 0.794798550 15 -0.005124656 0.750000000 0.846232487 16 0.508620340 0.750000000 0.861101626 17 -0.000444785 0.250000000 0.905618401 18 0.498743511 0.250000000 0.918871309 19 0.763222708 0.250000000 0.970885194 20 0.235782453 0.250000000 0.970908715 === Lattice parameters === a ,b ,c = 14.24376747 7.20567184 44.51709037 Bohr alpha,beta,gamma = 90.00000000 90.17883538 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 3.6028 0.0000 1.0000 0.0000 0.5000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 3.6028 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 57 KNXP,KNYP,KNZP = 19 10 57 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 57 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 4957 39479 39479 !pwBS kgp_reduced = 39479 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 39479 !kgp = 39479 !kgp_reduced = 39479 !|| ista_kngp, iend_kngp = 1, 1974, mp_kngp = 1974, kngp = 39479 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 768 n_rGpv = 19 10 57 mmdim = 38 20 114 !pwBS: g_list size = 38 20 114 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 268911104 276242752 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 276243136 277060608 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3270 0.0704 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1090 0.0704 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 4960 4960 6153 !# JJT(=sum(iba)) = 9879 MEAN GRV = 3.99956215 !# pwbs kg_gamma = 0 ! iba( 1) = 4919, nbase( 4919, 1) = 6153 ! iba( 2) = 4960, nbase( 4960, 2) = 5595 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 1974, mp_kgpm = 1974, kgpm = 39479 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4919 <> !|| ik = 2 iba( 2) = 4960 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002089708782 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2089708782D-02 alf = 2.166667 aamin = 13.000000 ! kg = 39479 newldg = 13139 Ewald sum = 0.179870482784D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.83200 1 1 2 8 m_XC_cal_potential 0.08900 4 2 3 15 m_ES_Vnonlocal_W 0.03300 8 3 4 13 m_ES_WF_in_Rspace(1) 0.03100 42 4 5 11 betar_dot_Psi 0.02700 12 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 10 modified_gram_schmidt 0.01600 4 7 8 16 evolve_WFs_in_subspace 0.01500 2 8 9 26 m_Force_term_drv_of_flmt 0.01400 1 9 10 4 m_PP_local_part 0.01300 1 10 11 12 energy_eigen_values 0.01000 4 11 12 22 m_CD_softpart 0.00700 1 12 13 25 m_CD_mix_pulay 0.00100 1 13 14 23 m_CD_hardpart 0.00100 1 14 15 30 m_CD_wd_chgq 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 12033 326 1 1 ---- TOTAL ENERGY FOR 12033 -TH ITER= -50.377484180730 edel = 0.282277D+02 : SOLVER = SUBMAT + PKOSUGI KI= 50.773944732727 HA= 199.339400803864 XC= -22.048037721820 LO= -476.011354248489 NL= 17.698079468696 EW= 179.870482784293 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 644, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines (12033) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.57 6 1 2 17 decide_correction_vector 0.05400 21.01 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.34 54 3 4 15 m_ES_Vnonlocal_W 0.04000 15.56 8 4 5 20 prepare_Hloc_phi 0.04000 15.56 6 5 6 11 betar_dot_Psi 0.02900 11.28 10 6 7 8 m_XC_cal_potential 0.02300 8.95 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.06 2 8 9 22 m_CD_softpart 0.00800 3.11 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.33 6 10 Total cputime of ( 12033 )-th iteration 0.25700 / 2608.171 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 12034 326 1 2 ---- TOTAL ENERGY FOR 12034 -TH ITER= -76.270187153376 edel = -0.258927D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.687535220221 HA= 271.460258610690 XC= -24.270622238853 LO= -556.738823510498 NL= 20.720981980770 EW= 179.870482784293 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 6, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 12035 326 1 3 ---- TOTAL ENERGY FOR 12035 -TH ITER= -77.828897718156 edel = -0.155871D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.624974339881 HA= 272.059674157313 XC= -24.378812693209 LO= -556.608467572686 NL= 19.603251266252 EW= 179.870482784293 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12036 326 1 4 ---- TOTAL ENERGY FOR 12036 -TH ITER= -78.196455678729 edel = -0.367558D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.190968205073 HA= 270.018273220505 XC= -24.268715033798 LO= -553.880107932870 NL= 18.872643078068 EW= 179.870482784293 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines (12036) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06800 25.19 6 1 2 17 decide_correction_vector 0.06000 22.22 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 15.56 54 3 4 20 prepare_Hloc_phi 0.03800 14.07 6 4 5 15 m_ES_Vnonlocal_W 0.03700 13.70 8 5 6 11 betar_dot_Psi 0.02900 10.74 10 6 7 8 m_XC_cal_potential 0.02400 8.89 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.19 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01300 4.81 6 9 10 22 m_CD_softpart 0.00700 2.59 1 10 Total cputime of ( 12036 )-th iteration 0.27000 / 2608.955 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 12037 326 1 5 ---- TOTAL ENERGY FOR 12037 -TH ITER= -78.433659421642 edel = -0.237204D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.339035259978 HA= 266.004992061210 XC= -23.963643942752 LO= -548.323350587913 NL= 17.638825003543 EW= 179.870482784293 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines (12037) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05900 22.96 6 1 2 17 decide_correction_vector 0.05400 21.01 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.34 54 3 4 15 m_ES_Vnonlocal_W 0.04000 15.56 8 4 5 20 prepare_Hloc_phi 0.04000 15.56 6 5 6 11 betar_dot_Psi 0.02700 10.51 10 6 7 8 m_XC_cal_potential 0.02400 9.34 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.06 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.72 6 9 10 22 m_CD_softpart 0.00700 2.72 1 10 Total cputime of ( 12037 )-th iteration 0.25700 / 2609.212 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 12038 326 1 6 ---- TOTAL ENERGY FOR 12038 -TH ITER= -78.466814703048 edel = -0.331553D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.342928127364 HA= 265.213840947085 XC= -23.962831757969 LO= -547.537769746214 NL= 17.606534942393 EW= 179.870482784293 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12039 326 1 7 ---- TOTAL ENERGY FOR 12039 -TH ITER= -78.525614040593 edel = -0.587993D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.298321222251 HA= 263.059951322981 XC= -23.947003948751 LO= -545.288434717379 NL= 17.481069296013 EW= 179.870482784293 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12040 326 1 8 ---- TOTAL ENERGY FOR 12040 -TH ITER= -78.540029838262 edel = -0.144158D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.268069823971 HA= 262.411210887924 XC= -23.935884278555 LO= -544.608662034732 NL= 17.454752978838 EW= 179.870482784293 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12041 326 1 9 ---- TOTAL ENERGY FOR 12041 -TH ITER= -78.572114594679 edel = -0.320848D-01 : SOLVER = SUBMAT + RMM3 KI= 30.188530621682 HA= 260.511799974029 XC= -23.905569513130 LO= -542.668756900178 NL= 17.431398438625 EW= 179.870482784293 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1134, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines (12041) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.48 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02600 16.56 36 2 3 11 betar_dot_Psi 0.02600 16.56 10 3 4 8 m_XC_cal_potential 0.02400 15.29 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.92 2 5 6 22 m_CD_softpart 0.00700 4.46 1 6 7 12 energy_eigen_values 0.00500 3.18 2 7 8 10 modified_gram_schmidt 0.00400 2.55 2 8 9 25 m_CD_mix_pulay 0.00100 0.64 1 9 Total cputime of ( 12041 )-th iteration 0.15700 / 2610.142 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 12042 326 1 10 ---- TOTAL ENERGY FOR 12042 -TH ITER= -78.586917317691 edel = -0.148027D-01 : SOLVER = SUBMAT + RMM3 KI= 30.147373060703 HA= 259.175001803202 XC= -23.890640991750 LO= -541.305076469906 NL= 17.415942495767 EW= 179.870482784293 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1662, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 12043 326 1 11 ---- TOTAL ENERGY FOR 12043 -TH ITER= -78.597877034236 edel = -0.109597D-01 : SOLVER = SUBMAT + RMM3 KI= 30.113604812876 HA= 258.030485527717 XC= -23.877302329559 LO= -540.123153584415 NL= 17.388005754852 EW= 179.870482784293 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3773, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 12044 326 1 12 ---- TOTAL ENERGY FOR 12044 -TH ITER= -78.600911405095 edel = -0.303437D-02 : SOLVER = SUBMAT + RMM3 KI= 30.088419656060 HA= 256.587186754958 XC= -23.867191798020 LO= -538.659354999698 NL= 17.379546197312 EW= 179.870482784293 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3478, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 12045 326 1 13 ---- TOTAL ENERGY FOR 12045 -TH ITER= -78.604189064176 edel = -0.327766D-02 : SOLVER = SUBMAT + RMM3 KI= 30.079172378096 HA= 256.391684161293 XC= -23.862792715495 LO= -538.473274185978 NL= 17.390538513615 EW= 179.870482784293 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3166, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 12046 326 1 14 ---- TOTAL ENERGY FOR 12046 -TH ITER= -78.604149598165 edel = 0.394660D-04 : SOLVER = SUBMAT + RMM3 KI= 30.073015536865 HA= 256.371569458117 XC= -23.859328202782 LO= -538.452818599350 NL= 17.392929424692 EW= 179.870482784293 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1483, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 12047 326 1 15 ---- TOTAL ENERGY FOR 12047 -TH ITER= -78.604934861051 edel = -0.785263D-03 : SOLVER = SUBMAT + RMM3 KI= 30.063669543833 HA= 256.362127744833 XC= -23.856698117915 LO= -538.426938586509 NL= 17.382421770416 EW= 179.870482784293 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1211, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 12048 326 1 16 ---- TOTAL ENERGY FOR 12048 -TH ITER= -78.605024483745 edel = -0.896227D-04 : SOLVER = SUBMAT + RMM3 KI= 30.051164223031 HA= 256.228604302010 XC= -23.852199016474 LO= -538.275718258340 NL= 17.372641481736 EW= 179.870482784293 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12049 326 1 17 ---- TOTAL ENERGY FOR 12049 -TH ITER= -78.605099432321 edel = -0.749486D-04 : SOLVER = SUBMAT + RMM3 KI= 30.050174874530 HA= 256.222682550059 XC= -23.852119157652 LO= -538.269585520110 NL= 17.373265036560 EW= 179.870482784293 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12050 326 1 18 ---- TOTAL ENERGY FOR 12050 -TH ITER= -78.605163117214 edel = -0.636849D-04 : SOLVER = SUBMAT + RMM3 KI= 30.044260293815 HA= 256.096556526261 XC= -23.849908769529 LO= -538.136503887978 NL= 17.369949935925 EW= 179.870482784293 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12051 326 1 19 ---- TOTAL ENERGY FOR 12051 -TH ITER= -78.605170367246 edel = -0.725003D-05 : SOLVER = SUBMAT + RMM3 KI= 30.043940814151 HA= 256.073758940886 XC= -23.849770803559 LO= -538.114207941664 NL= 17.370625838646 EW= 179.870482784293 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12052 326 1 20 ---- TOTAL ENERGY FOR 12052 -TH ITER= -78.605177974838 edel = -0.760759D-05 : SOLVER = SUBMAT + RMM3 KI= 30.043442118331 HA= 256.026566336422 XC= -23.849473056612 LO= -538.066808717677 NL= 17.370612560406 EW= 179.870482784293 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12053 326 1 21 ---- TOTAL ENERGY FOR 12053 -TH ITER= -78.605179094441 edel = -0.111960D-05 : SOLVER = SUBMAT + RMM3 KI= 30.043296916567 HA= 256.016256689911 XC= -23.849431475864 LO= -538.056272957123 NL= 17.370488947774 EW= 179.870482784293 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12054 326 1 22 ---- TOTAL ENERGY FOR 12054 -TH ITER= -78.605180540504 edel = -0.144606D-05 : SOLVER = SUBMAT + RMM3 KI= 30.043710856889 HA= 256.027624813841 XC= -23.849592740929 LO= -538.068157631013 NL= 17.370751376416 EW= 179.870482784293 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines (12054) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 23.53 8 1 2 8 m_XC_cal_potential 0.03200 18.82 2 2 3 13 m_ES_WF_in_Rspace(1) 0.03000 17.65 36 3 4 11 betar_dot_Psi 0.02600 15.29 10 4 5 16 evolve_WFs_in_subspace 0.01400 8.24 2 5 6 22 m_CD_softpart 0.00800 4.71 1 6 7 10 modified_gram_schmidt 0.00500 2.94 2 7 8 12 energy_eigen_values 0.00500 2.94 2 8 9 25 m_CD_mix_pulay 0.00200 1.18 1 9 10 23 m_CD_hardpart 0.00100 0.59 1 10 Total cputime of ( 12054 )-th iteration 0.17000 / 2612.191 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 12055 326 1 23 ---- TOTAL ENERGY FOR 12055 -TH ITER= -78.605180926530 edel = -0.386026D-06 : SOLVER = SUBMAT + RMM3 KI= 30.043623467460 HA= 256.026146621142 XC= -23.849548815001 LO= -538.066516349016 NL= 17.370631364591 EW= 179.870482784293 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines (12055) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03900 24.84 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02800 17.83 36 2 3 11 betar_dot_Psi 0.02700 17.20 10 3 4 8 m_XC_cal_potential 0.02400 15.29 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.28 2 5 6 22 m_CD_softpart 0.00700 4.46 1 6 7 12 energy_eigen_values 0.00500 3.18 2 7 8 10 modified_gram_schmidt 0.00400 2.55 2 8 9 25 m_CD_mix_pulay 0.00100 0.64 1 9 Total cputime of ( 12055 )-th iteration 0.15700 / 2612.348 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 12056 326 1 24 ---- TOTAL ENERGY FOR 12056 -TH ITER= -78.605181348661 edel = -0.422131D-06 : SOLVER = SUBMAT + RMM3 KI= 30.043548827720 HA= 256.031772519985 XC= -23.849521657709 LO= -538.072011336972 NL= 17.370547514022 EW= 179.870482784293 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12057 326 1 25 ---- TOTAL ENERGY FOR 12057 -TH ITER= -78.605181457752 edel = -0.109090D-06 : SOLVER = SUBMAT + RMM3 KI= 30.043649269611 HA= 256.043204021225 XC= -23.849559364601 LO= -538.083575562049 NL= 17.370617393768 EW= 179.870482784293 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12058 326 1 26 ---- TOTAL ENERGY FOR 12058 -TH ITER= -78.605181510863 edel = -0.531111D-07 : SOLVER = SUBMAT + RMM3 KI= 30.043702732512 HA= 256.043377965543 XC= -23.849578474757 LO= -538.083825861983 NL= 17.370659343530 EW= 179.870482784293 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12059 326 1 27 ---- TOTAL ENERGY FOR 12059 -TH ITER= -78.605181569673 edel = -0.588098D-07 : SOLVER = SUBMAT + RMM3 KI= 30.043683406414 HA= 256.041666546376 XC= -23.849569336328 LO= -538.082097935823 NL= 17.370652965395 EW= 179.870482784293 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12060 326 1 28 ---- TOTAL ENERGY FOR 12060 -TH ITER= -78.605181616031 edel = -0.463582D-07 : SOLVER = SUBMAT + RMM3 KI= 30.043634969857 HA= 256.039307873008 XC= -23.849549956744 LO= -538.079685329811 NL= 17.370628043366 EW= 179.870482784293 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12061 326 1 29 ---- TOTAL ENERGY FOR 12061 -TH ITER= -78.605181633200 edel = -0.171687D-07 : SOLVER = SUBMAT + RMM3 KI= 30.043601353184 HA= 256.036955421440 XC= -23.849536593304 LO= -538.077299691229 NL= 17.370615092417 EW= 179.870482784293 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12062 326 1 30 ---- TOTAL ENERGY FOR 12062 -TH ITER= -78.605181629672 edel = 0.352792D-08 : SOLVER = SUBMAT + RMM3 KI= 30.043593823959 HA= 256.036534858259 XC= -23.849533779049 LO= -538.076868178827 NL= 17.370608861693 EW= 179.870482784293 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12063 326 1 31 ---- TOTAL ENERGY FOR 12063 -TH ITER= -78.605181629235 edel = 0.436330D-09 : SOLVER = SUBMAT + RMM3 KI= 30.043598586684 HA= 256.037014349302 XC= -23.849535762470 LO= -538.077353697115 NL= 17.370612110071 EW= 179.870482784293 PC= 0.000000000000 EN= 0.000000000000 edeltb = 0.4363D-09 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 12063 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.289173 5.404254 12.030110 0.000325 0.000000 0.000941 0.000996 !forc 2 11 9.881981 1.801418 32.465691 -0.000325 0.000000 -0.000941 0.000996 !forc 3 4 10.472813 1.801418 9.119327 -0.000163 0.000000 0.000969 0.000983 !forc 4 14 3.698342 5.404254 35.376473 0.000163 0.000000 -0.000969 0.000983 !forc 5 12 5.760787 1.801418 33.877933 0.000037 0.000000 -0.000931 0.000932 !forc 6 2 8.410367 5.404254 10.617868 -0.000037 0.000000 0.000931 0.000932 !forc 7 13 10.362880 5.404254 35.201096 0.000068 0.000000 -0.000760 0.000763 !forc 8 3 3.808274 1.801418 9.294705 -0.000068 0.000000 0.000760 0.000763 !forc 9 5 0.061831 1.801418 6.845164 -0.000076 0.000000 0.000680 0.000684 !forc 10 15 -0.134429 5.404254 37.671867 0.000076 0.000000 -0.000680 0.000684 STRESS TENSOR KI 0.0043551571 -0.0000000000 0.0000100183 -0.0000000000 0.0043677255 -0.0000000000 0.0000100183 -0.0000000000 0.0044280920 STRESS TENSOR G1 -0.0004321014 0.0000000000 -0.0000046261 0.0000000000 -0.0004303730 0.0000000000 -0.0000046261 0.0000000000 -0.0004425394 STRESS TENSOR G2 0.0003062090 -0.0000000000 0.0000030654 -0.0000000000 0.0003061161 -0.0000000000 0.0000030654 -0.0000000000 0.0003125059 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014732591 0.0000000000 -0.0000000000 0.0000000000 -0.0014732591 0.0000000000 -0.0000000000 0.0000000000 -0.0014732591 STRESS TENSOR XC -0.0015991515 0.0000000000 -0.0000015607 0.0000000000 -0.0015975160 0.0000000000 -0.0000015607 0.0000000000 -0.0016032926 STRESS TENSOR LO -0.1132249075 0.0000000000 0.0010490903 0.0000000000 -0.1151975207 0.0000000000 0.0010490903 0.0000000000 0.1086968662 STRESS TENSOR HA 0.0544866857 -0.0000000000 -0.0003386715 -0.0000000000 0.0553109359 -0.0000000000 -0.0003386715 -0.0000000000 -0.0537603627 STRESS TENSOR NL 0.0053326425 -0.0000000000 -0.0000537059 -0.0000000000 0.0053358041 -0.0000000000 -0.0000537059 -0.0000000000 0.0053004166 STRESS TENSOR EW 0.0506499336 -0.0000000000 -0.0006644292 -0.0000000000 0.0517792887 -0.0000000000 -0.0006644292 -0.0000000000 -0.0630618987 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000003599 0.0000000000 0.0000007413 0.0000000000 -0.0000012825 0.0000000000 0.0000007413 0.0000000000 -0.0000001793 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000003599 0.0000000000 0.0000007413 0.0000000000 -0.0000012825 0.0000000000 0.0000007413 0.0000000000 -0.0000001793 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.28917318 5.40425388 12.03010961 0.3025047 0.7500000 0.2703804 !ion 2 8.41036739 5.40425388 10.61786758 0.5916772 0.7500000 0.2387947 !ion 3 3.80827407 1.80141796 9.29470479 0.2684293 0.2500000 0.2089179 !ion 4 10.47281252 1.80141796 9.11932749 0.7363025 0.2500000 0.2052014 !ion 5 0.06183122 1.80141796 6.84516437 0.0051247 0.2500000 0.1537675 !ion 6 6.98900619 1.80141796 6.17291116 0.4913797 0.2500000 0.1388984 !ion 7 -0.00051645 5.40425388 4.20157916 0.0004448 0.7500000 0.0943816 !ion 8 7.13388321 5.40425388 3.60096670 0.5012565 0.7500000 0.0811287 !ion 9 3.37048328 5.40425388 1.29107789 0.2367773 0.7500000 0.0291148 !ion 10 10.88321300 5.40425388 1.27883315 0.7642175 0.7500000 0.0290913 !ion 11 9.88198112 1.80141796 32.46569137 0.6974953 0.2500000 0.7296196 !ion 12 5.76078691 1.80141796 33.87793340 0.4083228 0.2500000 0.7612053 !ion 13 10.36288023 5.40425388 35.20109619 0.7315707 0.7500000 0.7910821 !ion 14 3.69834178 5.40425388 35.37647349 0.2636975 0.7500000 0.7947986 !ion 15 -0.13442856 5.40425388 37.67186680 -0.0051247 0.7500000 0.8462325 !ion 16 7.18214811 5.40425388 38.32288982 0.5086203 0.7500000 0.8611016 !ion 17 -0.07208090 1.80141796 40.31545202 -0.0004448 0.2500000 0.9056184 !ion 18 7.03727109 1.80141796 40.89483428 0.4987435 0.2500000 0.9188713 !ion 19 10.80067102 1.80141796 43.20472309 0.7632227 0.2500000 0.9708852 !ion 20 3.28794130 1.80141796 43.21696783 0.2357825 0.2500000 0.9709087 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.06629483 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.013280 0.024106 0.031183 0.078400 0.089828 0.106214 ik = 2 0.037193 0.050067 0.056688 0.105990 0.107268 0.137714 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.04000 8 2 3 11 betar_dot_Psi 0.02700 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02600 36 4 5 26 m_Force_term_drv_of_flmt 0.01500 1 5 6 16 evolve_WFs_in_subspace 0.01400 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00400 2 8 9 10 modified_gram_schmidt 0.00400 2 9 10 25 m_CD_mix_pulay 0.00200 1 10 11 30 m_CD_wd_chgq 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.302505 0.750000 0.270380 4.2892 5.4043 12.0301 1 1 1 !** 2 0.591677 0.750000 0.238795 8.4104 5.4043 10.6179 1 1 1 !** 3 0.268429 0.250000 0.208918 3.8083 1.8014 9.2947 1 1 1 !** 4 0.736302 0.250000 0.205201 10.4728 1.8014 9.1193 1 1 1 !** 5 0.005125 0.250000 0.153768 0.0618 1.8014 6.8452 1 1 1 !** 6 0.491380 0.250000 0.138898 6.9890 1.8014 6.1729 1 1 1 !** 7 0.000445 0.750000 0.094382 -0.0005 5.4043 4.2016 1 1 1 !** 8 0.501256 0.750000 0.081129 7.1339 5.4043 3.6010 1 1 1 !** 9 0.236777 0.750000 0.029115 3.3705 5.4043 1.2911 1 1 1 !** 10 0.764218 0.750000 0.029091 10.8832 5.4043 1.2788 1 1 1 !** 11 0.697495 0.250000 0.729620 9.8820 1.8014 32.4657 1 1 1 !** 12 0.408323 0.250000 0.761205 5.7608 1.8014 33.8779 1 1 1 !** 13 0.731571 0.750000 0.791082 10.3629 5.4043 35.2011 1 1 1 !** 14 0.263698 0.750000 0.794799 3.6983 5.4043 35.3765 1 1 1 !** 15 -0.005125 0.750000 0.846232 -0.1344 5.4043 37.6719 1 1 1 !** 16 0.508620 0.750000 0.861102 7.1821 5.4043 38.3229 1 1 1 !** 17 -0.000445 0.250000 0.905618 -0.0721 1.8014 40.3155 1 1 1 !** 18 0.498744 0.250000 0.918871 7.0373 1.8014 40.8948 1 1 1 !** 19 0.763223 0.250000 0.970885 10.8007 1.8014 43.2047 1 1 1 !** 20 0.235782 0.250000 0.970909 3.2879 1.8014 43.2170 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2437516436 -0.0000000000 -0.0212301952 b_vector -0.0000000000 7.2056718388 -0.0000000000 c_vector -0.0725973447 0.0000000000 44.5170311757 -- stress tensor obtained from iteration_unit_cell 326 -- 0.0000003599 0.0000000000 0.0000007413 0.0000000000 -0.0000012825 0.0000000000 0.0000007413 0.0000000000 -0.0000001793 -- current cps and pos -- 4.2891731838 5.4042538791 12.0301096067 0.3025047185 0.7500000000 0.2703803808 8.4103673928 5.4042538791 10.6178675848 0.5916772113 0.7500000000 0.2387946529 3.8082740690 1.8014179597 9.2947047925 0.2684293470 0.2500000000 0.2089178760 10.4728125167 1.8014179597 9.1193274920 0.7363024756 0.2500000000 0.2052014498 0.0618312152 1.8014179597 6.8451643744 0.0051246561 0.2500000000 0.1537675130 6.9890061860 1.8014179597 6.1729111607 0.4913796600 0.2500000000 0.1388983740 -0.0005164452 5.4042538791 4.2015791592 0.0004447851 0.7500000000 0.0943815994 7.1338832083 5.4042538791 3.6009666969 0.5012564888 0.7500000000 0.0811286911 3.3704832825 5.4042538791 1.2910778939 0.2367772919 0.7500000000 0.0291148059 10.8832129955 5.4042538791 1.2788331548 0.7642175473 0.7500000000 0.0290912850 9.8819811151 1.8014179597 32.4656913738 0.6974952815 0.2500000000 0.7296196192 5.7607869062 1.8014179597 33.8779333957 0.4083227887 0.2500000000 0.7612053471 10.3628802299 5.4042538791 35.2010961879 0.7315706530 0.7500000000 0.7910821240 3.6983417823 5.4042538791 35.3764734884 0.2636975244 0.7500000000 0.7947985502 -0.1344285598 5.4042538791 37.6718668012 -0.0051246561 0.7500000000 0.8462324870 7.1821481129 5.4042538791 38.3228898197 0.5086203400 0.7500000000 0.8611016260 -0.0720808995 1.8014179597 40.3154520165 -0.0004447851 0.2500000000 0.9056184006 7.0372710907 1.8014179597 40.8948342835 0.4987435112 0.2500000000 0.9188713089 10.8006710165 1.8014179597 43.2047230865 0.7632227081 0.2500000000 0.9708851941 3.2879413035 1.8014179597 43.2169678256 0.2357824527 0.2500000000 0.9709087150 -- max. stress : 0.0000012825 -- -- force acting on the unit cell -- a_vector 0.0000051102 0.0000000000 0.0000105633 b_vector -0.0000000000 -0.0000092415 0.0000000000 c_vector 0.0000329763 -0.0000000000 -0.0000080363 -- BFGS force acting on the unit cell -- a_vector 0.0001245702 -0.0000000000 0.0000981756 b_vector -0.0000000000 -0.0000329449 0.0000000000 c_vector 0.0003042207 0.0000000000 -0.0012864492 max: 0.0012864492 -- new lattice -- a_vector 14.2438762138 -0.0000000000 -0.0211320196 b_vector -0.0000000000 7.2056388938 -0.0000000000 c_vector -0.0722931240 0.0000000000 44.5157447264 -- new cps and pos -- 4.2892931222 5.4042291704 12.0297914746 0.3025047185 0.7500000000 0.2703803808 8.4105137444 5.4042291704 10.6176184758 0.5916772113 0.7500000000 0.2387946529 3.8083710644 1.8014097235 9.2944623835 0.2684293470 0.2500000000 0.2089178760 10.4729666646 1.8014097235 9.1191357977 0.7363024756 0.2500000000 0.2052014498 0.0618786328 1.8014097235 6.8449670635 0.0051246561 0.2500000000 0.1537675130 6.9891096531 1.8014097235 6.1727807165 0.4913796600 0.2500000000 0.1388983740 -0.0004876770 5.4042291704 4.2014577857 0.0004447851 0.7500000000 0.0943815994 7.1339703310 5.4042291704 3.6009115402 0.5012564888 0.7500000000 0.0811286911 3.3705216352 5.4042291704 1.2910636849 0.2367772919 0.7500000000 0.0291148059 10.8833170444 5.4042291704 1.2788707579 0.7642175473 0.7500000000 0.0290912850 9.8822899676 1.8014097235 32.4648212322 0.6974952815 0.2500000000 0.7296196192 5.7610693454 1.8014097235 33.8769942310 0.4083227887 0.2500000000 0.7612053471 10.3632120254 5.4042291704 35.2001503233 0.7315706530 0.7500000000 0.7910821240 3.6986164253 5.4042291704 35.3754769091 0.2636975244 0.7500000000 0.7947985502 -0.1341717568 5.4042291704 37.6707776630 -0.0051246561 0.7500000000 0.8462324870 7.1824734368 5.4042291704 38.3218319903 0.5086203400 0.7500000000 0.8611016260 -0.0718054471 1.8014097235 40.3142869407 -0.0004447851 0.2500000000 0.9056184006 7.0376127589 1.8014097235 40.8937011667 0.4987435112 0.2500000000 0.9188713089 10.8010614546 1.8014097235 43.2035490219 0.7632227081 0.2500000000 0.9708851941 3.2882660455 1.8014097235 43.2157419489 0.2357824527 0.2500000000 0.9709087150 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4411 0.0000 0.0002 14.2439 -0.0000 -0.0723 0.0000 0.8720 0.0000 -0.0000 7.2056 0.0000 0.0007 -0.0000 0.1411 -0.0211 -0.0000 44.5157 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.24389 a2= 7.20564 a3= 44.51580 a.u. a = 90.00000 b = 90.17805 g = 90.00000 deg. axis angle 19.66220 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4411 0.0000 0.0002 14.2439 -0.0000 -0.0723 0.0000 0.8720 0.0000 -0.0000 7.2056 0.0000 0.0007 -0.0000 0.1411 -0.0211 -0.0000 44.5157 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.289293122 5.404229170 12.029791475 0.000000000 2 8.410513744 5.404229170 10.617618476 0.000000000 3 3.808371064 1.801409723 9.294462383 0.000000000 4 10.472966665 1.801409723 9.119135798 0.000000000 5 0.061878633 1.801409723 6.844967063 0.000000000 6 6.989109653 1.801409723 6.172780717 0.000000000 7 -0.000487677 5.404229170 4.201457786 0.000000000 8 7.133970331 5.404229170 3.600911540 0.000000000 9 3.370521635 5.404229170 1.291063685 0.000000000 10 10.883317044 5.404229170 1.278870758 0.000000000 11 9.882289968 1.801409723 32.464821232 0.000000000 12 5.761069345 1.801409723 33.876994231 0.000000000 13 10.363212025 5.404229170 35.200150323 0.000000000 14 3.698616425 5.404229170 35.375476909 0.000000000 15 -0.134171757 5.404229170 37.670777663 0.000000000 16 7.182473437 5.404229170 38.321831990 0.000000000 17 -0.071805447 1.801409723 40.314286941 0.000000000 18 7.037612759 1.801409723 40.893701167 0.000000000 19 10.801061455 1.801409723 43.203549022 0.000000000 20 3.288266045 1.801409723 43.215741949 0.000000000 === Symmetrized internal coordinates === 1 0.302504719 0.750000000 0.270380381 2 0.591677211 0.750000000 0.238794653 3 0.268429347 0.250000000 0.208917876 4 0.736302476 0.250000000 0.205201450 5 0.005124656 0.250000000 0.153767513 6 0.491379660 0.250000000 0.138898374 7 0.000444785 0.750000000 0.094381599 8 0.501256489 0.750000000 0.081128691 9 0.236777292 0.750000000 0.029114806 10 0.764217547 0.750000000 0.029091285 11 0.697495281 0.250000000 0.729619619 12 0.408322789 0.250000000 0.761205347 13 0.731570653 0.750000000 0.791082124 14 0.263697524 0.750000000 0.794798550 15 -0.005124656 0.750000000 0.846232487 16 0.508620340 0.750000000 0.861101626 17 -0.000444785 0.250000000 0.905618401 18 0.498743511 0.250000000 0.918871309 19 0.763222708 0.250000000 0.970885194 20 0.235782453 0.250000000 0.970908715 === Lattice parameters === a ,b ,c = 14.24389189 7.20563889 44.51580343 Bohr alpha,beta,gamma = 90.00000000 90.17805086 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 3.6028 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 3.6028 -0.0000 -1.0000 -0.0000 0.5000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 57 KNXP,KNYP,KNZP = 19 10 57 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 57 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 4957 39479 39479 !pwBS kgp_reduced = 39479 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 39479 !kgp = 39479 !kgp_reduced = 39479 !|| ista_kngp, iend_kngp = 1, 1974, mp_kngp = 1974, kngp = 39479 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 768 n_rGpv = 19 10 57 mmdim = 38 20 114 !pwBS: g_list size = 38 20 114 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 243893632 277060736 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 277117632 277118016 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3270 0.0704 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1090 0.0704 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 4960 4960 6129 !# JJT(=sum(iba)) = 9878 MEAN GRV = 3.99929720 !# pwbs kg_gamma = 0 ! iba( 1) = 4918, nbase( 4918, 1) = 6129 ! iba( 2) = 4960, nbase( 4960, 2) = 5595 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 1974, mp_kgpm = 1974, kgpm = 39479 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4918 <> !|| ik = 2 iba( 2) = 4960 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002089760406 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2089760406D-02 alf = 2.166667 aamin = 13.000000 ! kg = 39479 newldg = 13139 Ewald sum = 0.179861256573D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.83400 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 15 m_ES_Vnonlocal_W 0.04000 8 3 4 13 m_ES_WF_in_Rspace(1) 0.03200 42 4 5 11 betar_dot_Psi 0.03200 12 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01500 1 7 8 16 evolve_WFs_in_subspace 0.01400 2 8 9 4 m_PP_local_part 0.01300 1 9 10 12 energy_eigen_values 0.01000 4 10 11 10 modified_gram_schmidt 0.00800 4 11 12 22 m_CD_softpart 0.00700 1 12 13 25 m_CD_mix_pulay 0.00200 1 13 14 1 m_IS_symm_check_of_pos 0.00100 1 14 15 30 m_CD_wd_chgq 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 12064 327 1 1 ---- TOTAL ENERGY FOR 12064 -TH ITER= -50.389820624273 edel = 0.282154D+02 : SOLVER = SUBMAT + PKOSUGI KI= 50.788855986622 HA= 199.580953200306 XC= -22.050436240481 LO= -476.291988553150 NL= 17.721538409551 EW= 179.861256572878 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 658, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines (12064) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05900 22.87 6 1 2 17 decide_correction_vector 0.05400 20.93 6 2 3 15 m_ES_Vnonlocal_W 0.04100 15.89 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04000 15.50 54 4 5 20 prepare_Hloc_phi 0.03900 15.12 6 5 6 11 betar_dot_Psi 0.02800 10.85 10 6 7 8 m_XC_cal_potential 0.02400 9.30 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.04 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00800 3.10 6 9 10 22 m_CD_softpart 0.00800 3.10 1 10 Total cputime of ( 12064 )-th iteration 0.25800 / 2614.908 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 12065 327 1 2 ---- TOTAL ENERGY FOR 12065 -TH ITER= -76.253109095799 edel = -0.258633D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.696209499117 HA= 271.640171486640 XC= -24.272823188376 LO= -556.894374504001 NL= 20.716451037944 EW= 179.861256572878 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 8, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 12066 327 1 3 ---- TOTAL ENERGY FOR 12066 -TH ITER= -77.819805307818 edel = -0.156670D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.629910086017 HA= 272.178734568748 XC= -24.379926540902 LO= -556.710142100352 NL= 19.600362105793 EW= 179.861256572878 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12067 327 1 4 ---- TOTAL ENERGY FOR 12067 -TH ITER= -78.196320630169 edel = -0.376515D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.191981421196 HA= 270.001880370034 XC= -24.268778229106 LO= -553.854355867256 NL= 18.871695102084 EW= 179.861256572878 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12068 327 1 5 ---- TOTAL ENERGY FOR 12068 -TH ITER= -78.434330312819 edel = -0.238010D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.341895874798 HA= 265.969972277392 XC= -23.964521954762 LO= -548.284886458100 NL= 17.641953374973 EW= 179.861256572878 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12069 327 1 6 ---- TOTAL ENERGY FOR 12069 -TH ITER= -78.467980924750 edel = -0.336506D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.341451481626 HA= 265.158784065246 XC= -23.962273179719 LO= -547.472074572122 NL= 17.604874707341 EW= 179.861256572878 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12070 327 1 7 ---- TOTAL ENERGY FOR 12070 -TH ITER= -78.524623154293 edel = -0.566422D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.298829906620 HA= 263.087217925934 XC= -23.947143931549 LO= -545.304717125413 NL= 17.479933497236 EW= 179.861256572878 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12071 327 1 8 ---- TOTAL ENERGY FOR 12071 -TH ITER= -78.537922514461 edel = -0.132994D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.272730469995 HA= 262.497976715653 XC= -23.937508517140 LO= -544.689500678841 NL= 17.457122922993 EW= 179.861256572878 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12072 327 1 9 ---- TOTAL ENERGY FOR 12072 -TH ITER= -78.567889581246 edel = -0.299671D-01 : SOLVER = SUBMAT + RMM3 KI= 30.197700768152 HA= 260.795669183402 XC= -23.908831183265 LO= -542.950509441138 NL= 17.436824518725 EW= 179.861256572878 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1099, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines (12072) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03800 24.05 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03000 18.99 36 2 3 11 betar_dot_Psi 0.02900 18.35 10 3 4 8 m_XC_cal_potential 0.02300 14.56 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.23 2 5 6 22 m_CD_softpart 0.00700 4.43 1 6 7 12 energy_eigen_values 0.00600 3.80 2 7 8 10 modified_gram_schmidt 0.00400 2.53 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 12072 )-th iteration 0.15800 / 2616.877 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 12073 327 1 10 ---- TOTAL ENERGY FOR 12073 -TH ITER= -78.584406746674 edel = -0.165172D-01 : SOLVER = SUBMAT + RMM3 KI= 30.152362239504 HA= 259.395723558368 XC= -23.892226852713 LO= -541.520145147067 NL= 17.418622882356 EW= 179.861256572878 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1812, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 12074 327 1 11 ---- TOTAL ENERGY FOR 12074 -TH ITER= -78.598473052721 edel = -0.140663D-01 : SOLVER = SUBMAT + RMM3 KI= 30.111062201549 HA= 257.896021247688 XC= -23.876265218681 LO= -539.976557852840 NL= 17.386009996683 EW= 179.861256572878 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3885, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines (12074) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 24.39 8 1 2 8 m_XC_cal_potential 0.02900 17.68 2 2 3 11 betar_dot_Psi 0.02800 17.07 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02600 15.85 36 4 5 16 evolve_WFs_in_subspace 0.01400 8.54 2 5 6 22 m_CD_softpart 0.00700 4.27 1 6 7 10 modified_gram_schmidt 0.00400 2.44 2 7 8 12 energy_eigen_values 0.00400 2.44 2 8 9 25 m_CD_mix_pulay 0.00100 0.61 1 9 Total cputime of ( 12074 )-th iteration 0.16400 / 2617.199 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 12075 327 1 12 ---- TOTAL ENERGY FOR 12075 -TH ITER= -78.601032441965 edel = -0.255939D-02 : SOLVER = SUBMAT + RMM3 KI= 30.082393526462 HA= 256.277641835707 XC= -23.865067525930 LO= -538.333550205811 NL= 17.376293354729 EW= 179.861256572878 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3186, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 12076 327 1 13 ---- TOTAL ENERGY FOR 12076 -TH ITER= -78.604043899467 edel = -0.301146D-02 : SOLVER = SUBMAT + RMM3 KI= 30.081487297027 HA= 256.495032890961 XC= -23.863900152417 LO= -538.568582655389 NL= 17.390662147473 EW= 179.861256572878 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2975, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines (12076) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.16 8 1 2 11 betar_dot_Psi 0.02900 18.24 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02600 16.35 36 3 4 8 m_XC_cal_potential 0.02400 15.09 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.18 2 5 6 22 m_CD_softpart 0.00700 4.40 1 6 7 12 energy_eigen_values 0.00500 3.14 2 7 8 10 modified_gram_schmidt 0.00400 2.52 2 8 9 25 m_CD_mix_pulay 0.00100 0.63 1 9 Total cputime of ( 12076 )-th iteration 0.15900 / 2617.523 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 12077 327 1 14 ---- TOTAL ENERGY FOR 12077 -TH ITER= -78.603802371690 edel = 0.241528D-03 : SOLVER = SUBMAT + RMM3 KI= 30.078297068840 HA= 256.624590189923 XC= -23.861322209520 LO= -538.701266462129 NL= 17.394642468319 EW= 179.861256572878 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1536, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 12078 327 1 15 ---- TOTAL ENERGY FOR 12078 -TH ITER= -78.604876733887 edel = -0.107436D-02 : SOLVER = SUBMAT + RMM3 KI= 30.067224596820 HA= 256.395388477496 XC= -23.858032202528 LO= -538.455745140677 NL= 17.385030962125 EW= 179.861256572878 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1357, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 12079 327 1 16 ---- TOTAL ENERGY FOR 12079 -TH ITER= -78.605015496850 edel = -0.138763D-03 : SOLVER = SUBMAT + RMM3 KI= 30.052257022941 HA= 256.201943435467 XC= -23.852547829707 LO= -538.241032325622 NL= 17.373107627192 EW= 179.861256572878 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12080 327 1 17 ---- TOTAL ENERGY FOR 12080 -TH ITER= -78.605084856481 edel = -0.693596D-04 : SOLVER = SUBMAT + RMM3 KI= 30.050767969998 HA= 256.220565990701 XC= -23.852313615414 LO= -538.258837612922 NL= 17.373475838278 EW= 179.861256572878 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12081 327 1 18 ---- TOTAL ENERGY FOR 12081 -TH ITER= -78.605150797762 edel = -0.659413D-04 : SOLVER = SUBMAT + RMM3 KI= 30.044547480649 HA= 256.092400111058 XC= -23.849995973935 LO= -538.123537127428 NL= 17.370178139015 EW= 179.861256572878 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12082 327 1 19 ---- TOTAL ENERGY FOR 12082 -TH ITER= -78.605158102180 edel = -0.730442D-05 : SOLVER = SUBMAT + RMM3 KI= 30.044517658902 HA= 256.078654891484 XC= -23.849998748693 LO= -538.110492025012 NL= 17.370903548261 EW= 179.861256572878 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12083 327 1 20 ---- TOTAL ENERGY FOR 12083 -TH ITER= -78.605170797640 edel = -0.126955D-04 : SOLVER = SUBMAT + RMM3 KI= 30.044059335787 HA= 256.023924206703 XC= -23.849723951000 LO= -538.055630872633 NL= 17.370943910624 EW= 179.861256572878 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12084 327 1 21 ---- TOTAL ENERGY FOR 12084 -TH ITER= -78.605171755176 edel = -0.957536D-06 : SOLVER = SUBMAT + RMM3 KI= 30.043591934315 HA= 256.004567808388 XC= -23.849554809885 LO= -538.035645649748 NL= 17.370612388875 EW= 179.861256572878 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12085 327 1 22 ---- TOTAL ENERGY FOR 12085 -TH ITER= -78.605173366797 edel = -0.161162D-05 : SOLVER = SUBMAT + RMM3 KI= 30.043936833547 HA= 256.014858623657 XC= -23.849694063659 LO= -538.046351615102 NL= 17.370820281882 EW= 179.861256572878 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12086 327 1 23 ---- TOTAL ENERGY FOR 12086 -TH ITER= -78.605174030225 edel = -0.663428D-06 : SOLVER = SUBMAT + RMM3 KI= 30.043921731763 HA= 256.017541988316 XC= -23.849678676166 LO= -538.048951678541 NL= 17.370736031525 EW= 179.861256572878 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12087 327 1 24 ---- TOTAL ENERGY FOR 12087 -TH ITER= -78.605174353171 edel = -0.322946D-06 : SOLVER = SUBMAT + RMM3 KI= 30.043813354583 HA= 256.019855385272 XC= -23.849638678366 LO= -538.051121043155 NL= 17.370660055617 EW= 179.861256572878 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12088 327 1 25 ---- TOTAL ENERGY FOR 12088 -TH ITER= -78.605174625392 edel = -0.272221D-06 : SOLVER = SUBMAT + RMM3 KI= 30.043893383224 HA= 256.032868166925 XC= -23.849667678661 LO= -538.064243893314 NL= 17.370718823555 EW= 179.861256572878 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12089 327 1 26 ---- TOTAL ENERGY FOR 12089 -TH ITER= -78.605174627278 edel = -0.188591D-08 : SOLVER = SUBMAT + RMM3 KI= 30.043964892371 HA= 256.035574039169 XC= -23.849693222129 LO= -538.067038519377 NL= 17.370761609811 EW= 179.861256572878 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1886D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 12089 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.289293 5.404229 12.029791 0.000298 0.000000 0.000996 0.001039 !forc 2 11 9.882290 1.801410 32.464821 -0.000298 0.000000 -0.000996 0.001039 !forc 3 4 10.472967 1.801410 9.119136 -0.000148 0.000000 0.000994 0.001005 !forc 4 14 3.698616 5.404229 35.375477 0.000148 0.000000 -0.000994 0.001005 !forc 5 12 5.761069 1.801410 33.876994 0.000017 0.000000 -0.000968 0.000968 !forc 6 2 8.410514 5.404229 10.617618 -0.000017 0.000000 0.000968 0.000968 !forc 7 13 10.363212 5.404229 35.200150 0.000092 0.000000 -0.000782 0.000787 !forc 8 3 3.808371 1.801410 9.294462 -0.000092 0.000000 0.000782 0.000787 !forc 9 5 0.061879 1.801410 6.844967 -0.000079 0.000000 0.000699 0.000703 !forc 10 15 -0.134172 5.404229 37.670778 0.000079 0.000000 -0.000699 0.000703 F_ENF = ./nfefn.data , newly opened CG2: Next step is iter_CG = 1 and iter_linmin = 2 ! iteration_ionic = 2 alf = 2.166667 aamin = 13.000000 ! kg = 39479 newldg = 13139 Ewald sum = 0.179648814699D+03 << CPU Time Consumption -- TOP 10 Subroutines (12089) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03900 19.02 8 1 2 11 betar_dot_Psi 0.03500 17.07 12 2 3 8 m_XC_cal_potential 0.03500 17.07 3 3 4 13 m_ES_WF_in_Rspace(1) 0.03300 16.10 42 4 5 26 m_Force_term_drv_of_flmt 0.01500 7.32 1 5 6 16 evolve_WFs_in_subspace 0.01300 6.34 2 6 7 12 energy_eigen_values 0.01100 5.37 4 7 8 22 m_CD_softpart 0.00700 3.41 1 8 9 10 modified_gram_schmidt 0.00600 2.93 4 9 10 25 m_CD_mix_pulay 0.00100 0.49 1 10 Total cputime of ( 12089 )-th iteration 0.20500 / 2619.643 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 12090 327 2 1 ---- TOTAL ENERGY FOR 12090 -TH ITER= -78.605204656083 edel = -0.300288D-04 : SOLVER = SUBMAT + PKOSUGI KI= 30.040865039759 HA= 255.822688770833 XC= -23.848390145383 LO= -537.638918171297 NL= 17.369735151263 EW= 179.648814698744 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines (12090) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06100 23.64 6 1 2 17 decide_correction_vector 0.05500 21.32 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 17.05 54 3 4 15 m_ES_Vnonlocal_W 0.03900 15.12 8 4 5 20 prepare_Hloc_phi 0.03900 15.12 6 5 6 11 betar_dot_Psi 0.02600 10.08 10 6 7 8 m_XC_cal_potential 0.02400 9.30 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.04 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00900 3.49 6 9 10 22 m_CD_softpart 0.00700 2.71 1 10 Total cputime of ( 12090 )-th iteration 0.25800 / 2619.901 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 12091 327 2 2 ---- TOTAL ENERGY FOR 12091 -TH ITER= -78.605204907480 edel = -0.251397D-06 : SOLVER = SUBMAT + PKOSUGI KI= 30.040701502524 HA= 255.811455169836 XC= -23.848337189118 LO= -537.627669591231 NL= 17.369830501766 EW= 179.648814698744 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12092 327 2 3 ---- TOTAL ENERGY FOR 12092 -TH ITER= -78.605205007763 edel = -0.100283D-06 : SOLVER = SUBMAT + RMM3 KI= 30.040738304960 HA= 255.813217653683 XC= -23.848356292999 LO= -537.629484547192 NL= 17.369865175042 EW= 179.648814698744 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines (12092) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.32 8 1 2 11 betar_dot_Psi 0.03000 18.99 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02600 16.46 36 3 4 8 m_XC_cal_potential 0.02400 15.19 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.23 2 5 6 22 m_CD_softpart 0.00700 4.43 1 6 7 10 modified_gram_schmidt 0.00400 2.53 2 7 8 12 energy_eigen_values 0.00400 2.53 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 12092 )-th iteration 0.15800 / 2620.318 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 12093 327 2 4 ---- TOTAL ENERGY FOR 12093 -TH ITER= -78.605205070947 edel = -0.631841D-07 : SOLVER = SUBMAT + RMM3 KI= 30.040764127882 HA= 255.815410117657 XC= -23.848365048204 LO= -537.631707653294 NL= 17.369878686268 EW= 179.648814698744 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12094 327 2 5 ---- TOTAL ENERGY FOR 12094 -TH ITER= -78.605205102279 edel = -0.313323D-07 : SOLVER = SUBMAT + RMM3 KI= 30.040816281627 HA= 255.819774208905 XC= -23.848384891973 LO= -537.636143168006 NL= 17.369917768423 EW= 179.648814698744 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12095 327 2 6 ---- TOTAL ENERGY FOR 12095 -TH ITER= -78.605205106187 edel = -0.390783D-08 : SOLVER = SUBMAT + RMM3 KI= 30.040809818186 HA= 255.819684330915 XC= -23.848381183814 LO= -537.636050285039 NL= 17.369917514821 EW= 179.648814698744 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12096 327 2 7 ---- TOTAL ENERGY FOR 12096 -TH ITER= -78.605205108542 edel = -0.235518D-08 : SOLVER = SUBMAT + RMM3 KI= 30.040803067095 HA= 255.819376393771 XC= -23.848377957493 LO= -537.635741346487 NL= 17.369920035829 EW= 179.648814698744 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12097 327 2 8 ---- TOTAL ENERGY FOR 12097 -TH ITER= -78.605205108807 edel = -0.264492D-09 : SOLVER = SUBMAT + RMM3 KI= 30.040803383139 HA= 255.819445062422 XC= -23.848377995328 LO= -537.635809891296 NL= 17.369919633513 EW= 179.648814698744 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.2645D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.921258595818D-03 at the iteration_ionic of 2 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 2 12097 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.290336 5.404229 12.033277 0.000201 0.000000 0.000899 0.000921 !forc 2 11 9.881247 1.801410 32.461336 -0.000201 0.000000 -0.000899 0.000921 !forc 3 2 8.410453 5.404229 10.621006 0.000008 0.000000 0.000883 0.000883 !forc 4 12 5.761130 1.801410 33.873607 -0.000008 0.000000 -0.000883 0.000883 !forc 5 4 10.472449 1.801410 9.122615 -0.000119 0.000000 0.000853 0.000862 !forc 6 14 3.699135 5.404229 35.371998 0.000119 0.000000 -0.000853 0.000862 !forc 7 13 10.363533 5.404229 35.197413 -0.000012 0.000000 -0.000744 0.000744 !forc 8 3 3.808050 1.801410 9.297200 0.000012 0.000000 0.000744 0.000744 !forc 9 5 0.061600 1.801410 6.847413 -0.000111 0.000000 0.000637 0.000647 !forc 10 15 -0.133894 5.404229 37.668332 0.000111 0.000000 -0.000637 0.000647 STRESS TENSOR KI 0.0043550931 0.0000000000 0.0000099283 0.0000000000 0.0043676119 0.0000000000 0.0000099283 0.0000000000 0.0044273708 STRESS TENSOR G1 -0.0004321503 -0.0000000000 -0.0000046247 -0.0000000000 -0.0004304253 -0.0000000000 -0.0000046247 -0.0000000000 -0.0004425605 STRESS TENSOR G2 0.0003062383 0.0000000000 0.0000030647 0.0000000000 0.0003061482 0.0000000000 0.0000030647 0.0000000000 0.0003125164 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014732072 -0.0000000000 0.0000000000 -0.0000000000 -0.0014732072 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014732072 STRESS TENSOR XC -0.0015991192 -0.0000000000 -0.0000015601 -0.0000000000 -0.0015974843 -0.0000000000 -0.0000015601 -0.0000000000 -0.0016032513 STRESS TENSOR LO -0.1131291435 -0.0000000000 0.0010471995 -0.0000000000 -0.1151019517 -0.0000000000 0.0010471995 -0.0000000000 0.1085986384 STRESS TENSOR HA 0.0544398162 0.0000000000 -0.0003377857 0.0000000000 0.0552644194 0.0000000000 -0.0003377857 0.0000000000 -0.0537124724 STRESS TENSOR NL 0.0053325503 0.0000000000 -0.0000536942 0.0000000000 0.0053355349 0.0000000000 -0.0000536942 0.0000000000 0.0053003159 STRESS TENSOR EW 0.0506010663 0.0000000000 -0.0006634202 0.0000000000 0.0517303236 0.0000000000 -0.0006634202 0.0000000000 -0.0630116104 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000002631 -0.0000000000 0.0000006676 -0.0000000000 -0.0000015461 -0.0000000000 0.0000006676 -0.0000000000 -0.0000010090 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000002631 -0.0000000000 0.0000006676 -0.0000000000 -0.0000015461 -0.0000000000 0.0000006676 -0.0000000000 -0.0000010090 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.29033619 5.40422917 12.03327676 0.3025783 0.7500000 0.2704587 !ion 2 8.41045326 5.40422917 10.62100573 0.5916734 0.7500000 0.2388707 !ion 3 3.80805032 1.80140972 9.29719976 0.2684071 0.2500000 0.2089794 !ion 4 10.47244851 1.80140972 9.12261473 0.7362665 0.2500000 0.2052796 !ion 5 0.06160046 1.80140972 6.84741279 0.0051054 0.2500000 0.1538224 !ion 6 6.98916362 1.80140972 6.17438475 0.4913836 0.2500000 0.1389344 !ion 7 -0.00050486 5.40422917 4.20265881 0.0004437 0.7500000 0.0944086 !ion 8 7.13391055 5.40422917 3.60173155 0.5012524 0.7500000 0.0811471 !ion 9 3.37085389 5.40422917 1.29144100 0.2368007 0.7500000 0.0291233 !ion 10 10.88301106 5.40422917 1.27930248 0.7641961 0.7500000 0.0291010 !ion 11 9.88124690 1.80140972 32.46133595 0.6974217 0.2500000 0.7295413 !ion 12 5.76112983 1.80140972 33.87360698 0.4083266 0.2500000 0.7611293 !ion 13 10.36353277 5.40422917 35.19741295 0.7315929 0.7500000 0.7910206 !ion 14 3.69913458 5.40422917 35.37199798 0.2637335 0.7500000 0.7947204 !ion 15 -0.13389358 5.40422917 37.66833194 -0.0051054 0.7500000 0.8461776 !ion 16 7.18241947 5.40422917 38.32022795 0.5086164 0.7500000 0.8610656 !ion 17 -0.07178827 1.80140972 40.31308591 -0.0004437 0.2500000 0.9055914 !ion 18 7.03767254 1.80140972 40.89288116 0.4987476 0.2500000 0.9188529 !ion 19 10.80072920 1.80140972 43.20317171 0.7631993 0.2500000 0.9708767 !ion 20 3.28857203 1.80140972 43.21531022 0.2358039 0.2500000 0.9708990 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.06331707 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.013298 0.024106 0.031172 0.078410 0.089824 0.106208 ik = 2 0.037183 0.050056 0.056673 0.105991 0.107279 0.137267 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07700 3 1 2 15 m_ES_Vnonlocal_W 0.04000 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 36 3 4 11 betar_dot_Psi 0.02800 10 4 5 26 m_Force_term_drv_of_flmt 0.01500 1 5 6 16 evolve_WFs_in_subspace 0.01400 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00600 2 8 9 10 modified_gram_schmidt 0.00300 2 9 10 23 m_CD_hardpart 0.00100 1 10 11 28 m_Force_term_Elocal_and_Epc 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.302578 0.750000 0.270459 4.2903 5.4042 12.0333 1 1 1 !** 2 0.591673 0.750000 0.238871 8.4105 5.4042 10.6210 1 1 1 !** 3 0.268407 0.250000 0.208979 3.8081 1.8014 9.2972 1 1 1 !** 4 0.736266 0.250000 0.205280 10.4724 1.8014 9.1226 1 1 1 !** 5 0.005105 0.250000 0.153822 0.0616 1.8014 6.8474 1 1 1 !** 6 0.491384 0.250000 0.138934 6.9892 1.8014 6.1744 1 1 1 !** 7 0.000444 0.750000 0.094409 -0.0005 5.4042 4.2027 1 1 1 !** 8 0.501252 0.750000 0.081147 7.1339 5.4042 3.6017 1 1 1 !** 9 0.236801 0.750000 0.029123 3.3709 5.4042 1.2914 1 1 1 !** 10 0.764196 0.750000 0.029101 10.8830 5.4042 1.2793 1 1 1 !** 11 0.697422 0.250000 0.729541 9.8812 1.8014 32.4613 1 1 1 !** 12 0.408327 0.250000 0.761129 5.7611 1.8014 33.8736 1 1 1 !** 13 0.731593 0.750000 0.791021 10.3635 5.4042 35.1974 1 1 1 !** 14 0.263734 0.750000 0.794720 3.6991 5.4042 35.3720 1 1 1 !** 15 -0.005105 0.750000 0.846178 -0.1339 5.4042 37.6683 1 1 1 !** 16 0.508616 0.750000 0.861066 7.1824 5.4042 38.3202 1 1 1 !** 17 -0.000444 0.250000 0.905591 -0.0718 1.8014 40.3131 1 1 1 !** 18 0.498748 0.250000 0.918853 7.0377 1.8014 40.8929 1 1 1 !** 19 0.763199 0.250000 0.970877 10.8007 1.8014 43.2032 1 1 1 !** 20 0.235804 0.250000 0.970899 3.2886 1.8014 43.2153 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2438762138 -0.0000000000 -0.0211320196 b_vector -0.0000000000 7.2056388938 -0.0000000000 c_vector -0.0722931240 0.0000000000 44.5157447264 -- stress tensor obtained from iteration_unit_cell 327 -- 0.0000002631 -0.0000000000 0.0000006676 -0.0000000000 -0.0000015461 -0.0000000000 0.0000006676 -0.0000000000 -0.0000010090 -- current cps and pos -- 4.2903361930 5.4042291704 12.0332767559 0.3025783455 0.7500000000 0.2704587090 8.4104532633 5.4042291704 10.6210057296 0.5916733513 0.7500000000 0.2388707422 3.8080503155 1.8014097235 9.2971997596 0.2684071406 0.2500000000 0.2089793578 10.4724485116 1.8014097235 9.1226147268 0.7362664949 0.2500000000 0.2052795832 0.0616004590 1.8014097235 6.8474127867 0.0051054055 0.2500000000 0.1538224445 6.9891636224 1.8014097235 6.1743847533 0.4913836318 0.2500000000 0.1389344089 -0.0005048580 5.4042291704 4.2026588146 0.0004437158 0.7500000000 0.0944085787 7.1339105471 5.4042291704 3.6017315499 0.5012523851 0.7500000000 0.0811471098 3.3708538899 5.4042291704 1.2914410018 0.2368006611 0.7500000000 0.0291232930 10.8830110582 5.4042291704 1.2793024839 0.7641961145 0.7500000000 0.0291009731 9.8812468969 1.8014097235 32.4613359509 0.6974216545 0.2500000000 0.7295412910 5.7611298265 1.8014097235 33.8736069772 0.4083266487 0.2500000000 0.7611292578 10.3635327743 5.4042291704 35.1974129472 0.7315928594 0.7500000000 0.7910206422 3.6991345783 5.4042291704 35.3719979800 0.2637335051 0.7500000000 0.7947204168 -0.1338935830 5.4042291704 37.6683319397 -0.0051054055 0.7500000000 0.8461775555 7.1824194674 5.4042291704 38.3202279535 0.5086163682 0.7500000000 0.8610655911 -0.0717882660 1.8014097235 40.3130859118 -0.0004437158 0.2500000000 0.9055914213 7.0376725428 1.8014097235 40.8928811569 0.4987476149 0.2500000000 0.9188528902 10.8007291999 1.8014097235 43.2031717050 0.7631993389 0.2500000000 0.9708767070 3.2885720317 1.8014097235 43.2153102229 0.2358038855 0.2500000000 0.9708990269 -- max. stress : 0.0000015461 -- -- force acting on the unit cell -- a_vector 0.0000037336 0.0000000000 0.0000095309 b_vector -0.0000000000 -0.0000111408 0.0000000000 c_vector 0.0000297008 -0.0000000000 -0.0000449629 !** WARNING dx dot dg is negative for history 6 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0004239137 -0.0000000000 0.0002447909 b_vector -0.0000000000 -0.0000087223 -0.0000000000 c_vector 0.0007554218 0.0000000000 -0.0048221206 max: 0.0048221206 -- new lattice -- a_vector 14.2443001276 -0.0000000000 -0.0208872287 b_vector -0.0000000000 7.2056301715 -0.0000000000 c_vector -0.0715377022 0.0000000000 44.5109226058 -- new cps and pos -- 4.2906687705 5.4042226287 12.0320466398 0.3025783455 0.7500000000 0.2704587090 8.4108845299 5.4042226287 10.6199987023 0.5916733513 0.7500000000 0.2388707422 3.8083219646 1.8014075429 9.2962577395 0.2684071406 0.2500000000 0.2089793578 10.4729156977 1.8014075429 9.1218050753 0.7362664949 0.2500000000 0.2052795832 0.0617188241 1.8014075429 6.8466722861 0.0051054055 0.2500000000 0.1538224445 6.9894768808 1.8014075429 6.1738350811 0.4913836318 0.2500000000 0.1389344089 -0.0004333516 5.4042226287 4.2022036737 0.0004437158 0.7500000000 0.0944085787 7.1341843351 5.4042226287 3.6014629507 0.5012523851 0.7500000000 0.0811471098 3.3709762733 5.4042226287 1.2913585324 0.2368006611 0.7500000000 0.0291232930 10.8833569949 5.4042226287 1.2793492238 0.7641961145 0.7500000000 0.0291009731 9.8820936549 1.8014075429 32.4579887373 0.6974216545 0.2500000000 0.7295412910 5.7618778955 1.8014075429 33.8700366748 0.4083266487 0.2500000000 0.7611292578 10.3644404608 5.4042226287 35.1937776376 0.7315928594 0.7500000000 0.7910206422 3.6998467277 5.4042226287 35.3682303019 0.2637335051 0.7500000000 0.7947204168 -0.1332565263 5.4042226287 37.6642503198 -0.0051054055 0.7500000000 0.8461775555 7.1832855446 5.4042226287 38.3162002960 0.5086163682 0.7500000000 0.8610655911 -0.0711043506 1.8014075429 40.3087189321 -0.0004437158 0.2500000000 0.9055914213 7.0385780903 1.8014075429 40.8885724264 0.4987476149 0.2500000000 0.9188528902 10.8017861521 1.8014075429 43.1986768447 0.7631993389 0.2500000000 0.9708767070 3.2894054305 1.8014075429 43.2106861533 0.2358038855 0.2500000000 0.9708990269 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4411 0.0000 0.0002 14.2443 -0.0000 -0.0715 0.0000 0.8720 0.0000 -0.0000 7.2056 0.0000 0.0007 -0.0000 0.1412 -0.0209 -0.0000 44.5109 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.24432 a2= 7.20563 a3= 44.51098 a.u. a = 90.00000 b = 90.17610 g = 90.00000 deg. axis angle 19.66527 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4411 0.0000 0.0002 14.2443 -0.0000 -0.0715 0.0000 0.8720 0.0000 -0.0000 7.2056 0.0000 0.0007 -0.0000 0.1412 -0.0209 -0.0000 44.5109 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.290668771 5.404222629 12.032046640 0.000000000 2 8.410884530 5.404222629 10.619998702 0.000000000 3 3.808321965 1.801407543 9.296257740 0.000000000 4 10.472915698 1.801407543 9.121805075 0.000000000 5 0.061718824 1.801407543 6.846672286 0.000000000 6 6.989476881 1.801407543 6.173835081 0.000000000 7 -0.000433352 5.404222629 4.202203674 0.000000000 8 7.134184335 5.404222629 3.601462951 0.000000000 9 3.370976273 5.404222629 1.291358532 0.000000000 10 10.883356995 5.404222629 1.279349224 0.000000000 11 9.882093655 1.801407543 32.457988737 0.000000000 12 5.761877895 1.801407543 33.870036675 0.000000000 13 10.364440461 5.404222629 35.193777638 0.000000000 14 3.699846728 5.404222629 35.368230302 0.000000000 15 -0.133256526 5.404222629 37.664250320 0.000000000 16 7.183285545 5.404222629 38.316200296 0.000000000 17 -0.071104351 1.801407543 40.308718932 0.000000000 18 7.038578090 1.801407543 40.888572426 0.000000000 19 10.801786152 1.801407543 43.198676845 0.000000000 20 3.289405431 1.801407543 43.210686153 0.000000000 === Symmetrized internal coordinates === 1 0.302578345 0.750000000 0.270458709 2 0.591673351 0.750000000 0.238870742 3 0.268407141 0.250000000 0.208979358 4 0.736266495 0.250000000 0.205279583 5 0.005105406 0.250000000 0.153822445 6 0.491383632 0.250000000 0.138934409 7 0.000443716 0.750000000 0.094408579 8 0.501252385 0.750000000 0.081147110 9 0.236800661 0.750000000 0.029123293 10 0.764196115 0.750000000 0.029100973 11 0.697421655 0.250000000 0.729541291 12 0.408326649 0.250000000 0.761129258 13 0.731592859 0.750000000 0.791020642 14 0.263733505 0.750000000 0.794720417 15 -0.005105406 0.750000000 0.846177555 16 0.508616368 0.750000000 0.861065591 17 -0.000443716 0.250000000 0.905591421 18 0.498747615 0.250000000 0.918852890 19 0.763199339 0.250000000 0.970876707 20 0.235803885 0.250000000 0.970899027 === Lattice parameters === a ,b ,c = 14.24431544 7.20563017 44.51098009 Bohr alpha,beta,gamma = 90.00000000 90.17610138 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 3.6028 0.0000 1.0000 0.0000 0.5000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 3.6028 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 57 KNXP,KNYP,KNZP = 19 10 57 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 57 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 4957 39479 39479 !pwBS kgp_reduced = 39479 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 39479 !kgp = 39479 !kgp_reduced = 39479 !|| ista_kngp, iend_kngp = 1, 1974, mp_kngp = 1974, kngp = 39479 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 768 n_rGpv = 19 10 57 mmdim = 38 20 114 !pwBS: g_list size = 38 20 114 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 277051328 273326848 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 270273984 270291456 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3270 0.0704 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1090 0.0704 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 4960 4960 6129 !# JJT(=sum(iba)) = 9878 MEAN GRV = 3.99924608 !# pwbs kg_gamma = 0 ! iba( 1) = 4918, nbase( 4918, 1) = 6129 ! iba( 2) = 4960, nbase( 4960, 2) = 5595 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 1974, mp_kgpm = 1974, kgpm = 39479 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4918 <> !|| ik = 2 iba( 2) = 4960 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002089927023 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2089927023D-02 alf = 2.166667 aamin = 13.000000 ! kg = 39479 newldg = 13139 Ewald sum = 0.179611140254D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 16 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.84300 1 1 2 8 m_XC_cal_potential 0.08900 4 2 3 15 m_ES_Vnonlocal_W 0.04000 8 3 4 13 m_ES_WF_in_Rspace(1) 0.03400 42 4 5 11 betar_dot_Psi 0.03200 12 5 6 2 m_PP_vanderbilt_type 0.01900 2 6 7 26 m_Force_term_drv_of_flmt 0.01500 1 7 8 16 evolve_WFs_in_subspace 0.01400 2 8 9 4 m_PP_local_part 0.01300 1 9 10 12 energy_eigen_values 0.01200 4 10 11 22 m_CD_softpart 0.00700 1 11 12 10 modified_gram_schmidt 0.00600 4 12 13 23 m_CD_hardpart 0.00100 1 13 14 7 m_CD_initial_CD_by_Gauss_func_kt 0.00100 1 14 15 28 m_Force_term_Elocal_and_Epc 0.00100 1 15 16 30 m_CD_wd_chgq 0.00100 1 16 <> ---- iteration(total, unitcell, ionic, elelctronic) = 12098 328 1 1 ---- TOTAL ENERGY FOR 12098 -TH ITER= -50.078252455387 edel = 0.285270D+02 : SOLVER = SUBMAT + PKOSUGI KI= 50.970442133956 HA= 197.927788738574 XC= -22.029993309504 LO= -474.218801874121 NL= 17.661171601772 EW= 179.611140253936 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 681, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines (12098) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.07100 26.30 6 1 2 17 decide_correction_vector 0.05700 21.11 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 15.93 54 3 4 20 prepare_Hloc_phi 0.03900 14.44 6 4 5 15 m_ES_Vnonlocal_W 0.03300 12.22 8 5 6 8 m_XC_cal_potential 0.02700 10.00 2 6 7 11 betar_dot_Psi 0.02300 8.52 10 7 8 19 m_ES_orthogonal_phi_to_WFs 0.01500 5.56 6 8 9 16 evolve_WFs_in_subspace 0.01500 5.56 2 9 10 22 m_CD_softpart 0.00700 2.59 1 10 Total cputime of ( 12098 )-th iteration 0.27000 / 2622.441 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 12099 328 1 2 ---- TOTAL ENERGY FOR 12099 -TH ITER= -76.067876296355 edel = -0.259896D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.782858949413 HA= 274.065908357386 XC= -24.271763414563 LO= -559.033144241117 NL= 20.777123798590 EW= 179.611140253936 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines (12099) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06300 24.51 6 1 2 17 decide_correction_vector 0.05400 21.01 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04100 15.95 54 3 4 20 prepare_Hloc_phi 0.03900 15.18 6 4 5 15 m_ES_Vnonlocal_W 0.03400 13.23 8 5 6 8 m_XC_cal_potential 0.02300 8.95 2 6 7 11 betar_dot_Psi 0.02100 8.17 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.84 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01000 3.89 6 9 10 22 m_CD_softpart 0.00800 3.11 1 10 Total cputime of ( 12099 )-th iteration 0.25700 / 2622.698 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 12100 328 1 3 ---- TOTAL ENERGY FOR 12100 -TH ITER= -77.743662803146 edel = -0.167579D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.660433444230 HA= 273.284076252635 XC= -24.381141818555 LO= -557.517329921573 NL= 19.599158986181 EW= 179.611140253936 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12101 328 1 4 ---- TOTAL ENERGY FOR 12101 -TH ITER= -78.200370764187 edel = -0.456708D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.190900090724 HA= 269.647124625127 XC= -24.266541964081 LO= -553.253447212050 NL= 18.870453442158 EW= 179.611140253936 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12102 328 1 5 ---- TOTAL ENERGY FOR 12102 -TH ITER= -78.443448145062 edel = -0.243077D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.344833221423 HA= 265.457791786108 XC= -23.965359591119 LO= -547.539931261935 NL= 17.648077446524 EW= 179.611140253936 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12103 328 1 6 ---- TOTAL ENERGY FOR 12103 -TH ITER= -78.476344024978 edel = -0.328959D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.323077107362 HA= 264.612896173719 XC= -23.955695299498 LO= -546.656887695096 NL= 17.589125434598 EW= 179.611140253936 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12104 328 1 7 ---- TOTAL ENERGY FOR 12104 -TH ITER= -78.517653653051 edel = -0.413096D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.304739777915 HA= 263.112244085051 XC= -23.948701483402 LO= -545.079696721963 NL= 17.482620435411 EW= 179.611140253936 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12105 328 1 8 ---- TOTAL ENERGY FOR 12105 -TH ITER= -78.530004760829 edel = -0.123511D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.279222235376 HA= 262.594075300292 XC= -23.939262178815 LO= -544.533559698990 NL= 17.458379327372 EW= 179.611140253936 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12106 328 1 9 ---- TOTAL ENERGY FOR 12106 -TH ITER= -78.568700093374 edel = -0.386953D-01 : SOLVER = SUBMAT + RMM3 KI= 30.193704011717 HA= 260.452697637807 XC= -23.907080418023 LO= -542.355700930212 NL= 17.436539351399 EW= 179.611140253936 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1280, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines (12106) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 21.29 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02900 18.71 36 2 3 8 m_XC_cal_potential 0.02300 14.84 2 3 4 11 betar_dot_Psi 0.02300 14.84 10 4 5 16 evolve_WFs_in_subspace 0.01400 9.03 2 5 6 10 modified_gram_schmidt 0.01100 7.10 2 6 7 22 m_CD_softpart 0.00700 4.52 1 7 8 12 energy_eigen_values 0.00500 3.23 2 8 9 23 m_CD_hardpart 0.00100 0.65 1 9 Total cputime of ( 12106 )-th iteration 0.15500 / 2624.396 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 12107 328 1 10 ---- TOTAL ENERGY FOR 12107 -TH ITER= -78.584670321498 edel = -0.159702D-01 : SOLVER = SUBMAT + RMM3 KI= 30.142789403332 HA= 258.994923259044 XC= -23.888751627844 LO= -540.857817114697 NL= 17.413045504732 EW= 179.611140253936 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 806, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 12108 328 1 11 ---- TOTAL ENERGY FOR 12108 -TH ITER= -78.593772893227 edel = -0.910257D-02 : SOLVER = SUBMAT + RMM3 KI= 30.126575311030 HA= 258.377776731907 XC= -23.882235219815 LO= -540.227143551902 NL= 17.400113581617 EW= 179.611140253936 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3301, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 12109 328 1 12 ---- TOTAL ENERGY FOR 12109 -TH ITER= -78.599290545056 edel = -0.551765D-02 : SOLVER = SUBMAT + RMM3 KI= 30.103542230640 HA= 256.965740017770 XC= -23.872895456619 LO= -538.796140562503 NL= 17.389322971721 EW= 179.611140253936 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3788, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 12110 328 1 13 ---- TOTAL ENERGY FOR 12110 -TH ITER= -78.604043913776 edel = -0.475337D-02 : SOLVER = SUBMAT + RMM3 KI= 30.075110742168 HA= 255.939443302803 XC= -23.861222758681 LO= -537.757143259230 NL= 17.388627805227 EW= 179.611140253936 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3482, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 12111 328 1 14 ---- TOTAL ENERGY FOR 12111 -TH ITER= -78.604238178756 edel = -0.194265D-03 : SOLVER = SUBMAT + RMM3 KI= 30.058226456467 HA= 255.487914732959 XC= -23.853815796722 LO= -537.289743317892 NL= 17.382039492496 EW= 179.611140253936 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1181, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 12112 328 1 15 ---- TOTAL ENERGY FOR 12112 -TH ITER= -78.605043511291 edel = -0.805333D-03 : SOLVER = SUBMAT + RMM3 KI= 30.056441836608 HA= 255.933949965096 XC= -23.853959634942 LO= -537.729568332277 NL= 17.376952400289 EW= 179.611140253936 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 723, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 12113 328 1 16 ---- TOTAL ENERGY FOR 12113 -TH ITER= -78.605075292339 edel = -0.317810D-04 : SOLVER = SUBMAT + RMM3 KI= 30.050870384936 HA= 255.995286765420 XC= -23.851960408582 LO= -537.784387090203 NL= 17.373974802154 EW= 179.611140253936 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12114 328 1 17 ---- TOTAL ENERGY FOR 12114 -TH ITER= -78.605135186610 edel = -0.598943D-04 : SOLVER = SUBMAT + RMM3 KI= 30.047536463796 HA= 255.950755488475 XC= -23.851051060304 LO= -537.735822113877 NL= 17.372305781364 EW= 179.611140253936 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12115 328 1 18 ---- TOTAL ENERGY FOR 12115 -TH ITER= -78.605172317085 edel = -0.371305D-04 : SOLVER = SUBMAT + RMM3 KI= 30.043356177665 HA= 255.872200717189 XC= -23.849482733364 LO= -537.652099120138 NL= 17.369712387627 EW= 179.611140253936 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12116 328 1 19 ---- TOTAL ENERGY FOR 12116 -TH ITER= -78.605193379156 edel = -0.210621D-04 : SOLVER = SUBMAT + RMM3 KI= 30.042510214774 HA= 255.828281778905 XC= -23.849108890977 LO= -537.608197938189 NL= 17.370181202395 EW= 179.611140253936 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12117 328 1 20 ---- TOTAL ENERGY FOR 12117 -TH ITER= -78.605198326518 edel = -0.494736D-05 : SOLVER = SUBMAT + RMM3 KI= 30.040943590997 HA= 255.763128548162 XC= -23.848444929266 LO= -537.541585933071 NL= 17.369620142724 EW= 179.611140253936 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12118 328 1 21 ---- TOTAL ENERGY FOR 12118 -TH ITER= -78.605202708346 edel = -0.438183D-05 : SOLVER = SUBMAT + RMM3 KI= 30.041709794294 HA= 255.774118846153 XC= -23.848775546859 LO= -537.553536569877 NL= 17.370140514007 EW= 179.611140253936 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12119 328 1 22 ---- TOTAL ENERGY FOR 12119 -TH ITER= -78.605204185001 edel = -0.147665D-05 : SOLVER = SUBMAT + RMM3 KI= 30.041930491928 HA= 255.774566175859 XC= -23.848835614367 LO= -537.554255280309 NL= 17.370249787953 EW= 179.611140253936 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12120 328 1 23 ---- TOTAL ENERGY FOR 12120 -TH ITER= -78.605204874048 edel = -0.689048D-06 : SOLVER = SUBMAT + RMM3 KI= 30.041865846610 HA= 255.777155954966 XC= -23.848806827135 LO= -537.556734971403 NL= 17.370174868979 EW= 179.611140253936 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12121 328 1 24 ---- TOTAL ENERGY FOR 12121 -TH ITER= -78.605205245807 edel = -0.371758D-06 : SOLVER = SUBMAT + RMM3 KI= 30.041837130655 HA= 255.783706538879 XC= -23.848797548749 LO= -537.563224373562 NL= 17.370132753034 EW= 179.611140253936 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12122 328 1 25 ---- TOTAL ENERGY FOR 12122 -TH ITER= -78.605205415756 edel = -0.169949D-06 : SOLVER = SUBMAT + RMM3 KI= 30.041766124590 HA= 255.780408071106 XC= -23.848767010999 LO= -537.559849563534 NL= 17.370096709145 EW= 179.611140253936 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12123 328 1 26 ---- TOTAL ENERGY FOR 12123 -TH ITER= -78.605205536424 edel = -0.120668D-06 : SOLVER = SUBMAT + RMM3 KI= 30.041747984490 HA= 255.783621242993 XC= -23.848758748383 LO= -537.563020805577 NL= 17.370064536118 EW= 179.611140253936 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12124 328 1 27 ---- TOTAL ENERGY FOR 12124 -TH ITER= -78.605205591441 edel = -0.550168D-07 : SOLVER = SUBMAT + RMM3 KI= 30.041764355599 HA= 255.784320964507 XC= -23.848764179796 LO= -537.563752020121 NL= 17.370085034434 EW= 179.611140253936 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12125 328 1 28 ---- TOTAL ENERGY FOR 12125 -TH ITER= -78.605205625212 edel = -0.337710D-07 : SOLVER = SUBMAT + RMM3 KI= 30.041756447260 HA= 255.783191679946 XC= -23.848760584641 LO= -537.562619919770 NL= 17.370086498056 EW= 179.611140253936 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines (12125) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03100 18.67 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02700 16.27 36 2 3 8 m_XC_cal_potential 0.02400 14.46 2 3 4 11 betar_dot_Psi 0.02200 13.25 10 4 5 10 modified_gram_schmidt 0.02100 12.65 2 5 6 16 evolve_WFs_in_subspace 0.01400 8.43 2 6 7 22 m_CD_softpart 0.00700 4.22 1 7 8 12 energy_eigen_values 0.00500 3.01 2 8 9 25 m_CD_mix_pulay 0.00200 1.20 1 9 10 23 m_CD_hardpart 0.00100 0.60 1 10 Total cputime of ( 12125 )-th iteration 0.16600 / 2627.372 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 12126 328 1 29 ---- TOTAL ENERGY FOR 12126 -TH ITER= -78.605205652918 edel = -0.277056D-07 : SOLVER = SUBMAT + RMM3 KI= 30.041746388431 HA= 255.782538015922 XC= -23.848756601775 LO= -537.561958474957 NL= 17.370084765526 EW= 179.611140253936 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines (12126) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 21.15 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02400 15.38 36 2 3 8 m_XC_cal_potential 0.02400 15.38 2 3 4 11 betar_dot_Psi 0.02200 14.10 10 4 5 16 evolve_WFs_in_subspace 0.01500 9.62 2 5 6 10 modified_gram_schmidt 0.01200 7.69 2 6 7 22 m_CD_softpart 0.00700 4.49 1 7 8 12 energy_eigen_values 0.00400 2.56 2 8 9 23 m_CD_hardpart 0.00100 0.64 1 9 10 25 m_CD_mix_pulay 0.00100 0.64 1 10 Total cputime of ( 12126 )-th iteration 0.15600 / 2627.528 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 12127 328 1 30 ---- TOTAL ENERGY FOR 12127 -TH ITER= -78.605205668122 edel = -0.152042D-07 : SOLVER = SUBMAT + RMM3 KI= 30.041738676840 HA= 255.781982866597 XC= -23.848753411492 LO= -537.561396687751 NL= 17.370082633748 EW= 179.611140253936 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12128 328 1 31 ---- TOTAL ENERGY FOR 12128 -TH ITER= -78.605205668889 edel = -0.767216D-09 : SOLVER = SUBMAT + RMM3 KI= 30.041735613742 HA= 255.781871530281 XC= -23.848751965722 LO= -537.561280130732 NL= 17.370079029606 EW= 179.611140253936 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.7672D-09 edelta = 0.1000D-09 ntcnvg = 1 !D forcmx = 0.942689583353D-03 at the iteration_ionic of 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 12128 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.290669 5.404223 12.032047 0.000213 0.000000 0.000918 0.000943 !forc 2 11 9.882094 1.801408 32.457989 -0.000213 0.000000 -0.000918 0.000943 !forc 3 2 8.410885 5.404223 10.619999 -0.000001 0.000000 0.000896 0.000896 !forc 4 12 5.761878 1.801408 33.870037 0.000001 0.000000 -0.000896 0.000896 !forc 5 4 10.472916 1.801408 9.121805 -0.000117 0.000000 0.000872 0.000880 !forc 6 14 3.699847 5.404223 35.368230 0.000117 0.000000 -0.000872 0.000880 !forc 7 13 10.364440 5.404223 35.193778 0.000005 0.000000 -0.000752 0.000752 !forc 8 3 3.808322 1.801408 9.296258 -0.000005 0.000000 0.000752 0.000752 !forc 9 5 0.061719 1.801408 6.846672 -0.000105 0.000000 0.000653 0.000661 !forc 10 15 -0.133257 5.404223 37.664250 0.000105 0.000000 -0.000653 0.000661 STRESS TENSOR KI 0.0043554643 -0.0000000000 0.0000099103 -0.0000000000 0.0043680463 0.0000000000 0.0000099103 0.0000000000 0.0044280218 STRESS TENSOR G1 -0.0004321787 0.0000000000 -0.0000046240 0.0000000000 -0.0004304512 0.0000000000 -0.0000046240 0.0000000000 -0.0004426025 STRESS TENSOR G2 0.0003062590 -0.0000000000 0.0000030643 -0.0000000000 0.0003061670 -0.0000000000 0.0000030643 -0.0000000000 0.0003125463 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014733483 0.0000000000 0.0000000000 0.0000000000 -0.0014733483 0.0000000000 0.0000000000 0.0000000000 -0.0014733483 STRESS TENSOR XC -0.0015992680 0.0000000000 -0.0000015597 0.0000000000 -0.0015976325 0.0000000000 -0.0000015597 0.0000000000 -0.0016034045 STRESS TENSOR LO -0.1131220066 0.0000000000 0.0010434967 0.0000000000 -0.1150955707 0.0000000000 0.0010434967 0.0000000000 0.1085923471 STRESS TENSOR HA 0.0544358997 -0.0000000000 -0.0003359346 -0.0000000000 0.0552607171 -0.0000000000 -0.0003359346 -0.0000000000 -0.0537091293 STRESS TENSOR NL 0.0053330593 -0.0000000000 -0.0000537245 -0.0000000000 0.0053360988 0.0000000000 -0.0000537245 0.0000000000 0.0053008057 STRESS TENSOR EW 0.0505971225 -0.0000000000 -0.0006615667 -0.0000000000 0.0517269152 -0.0000000000 -0.0006615667 -0.0000000000 -0.0630093696 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000002712 0.0000000000 0.0000006216 0.0000000000 -0.0000014257 0.0000000000 0.0000006216 0.0000000000 -0.0000007289 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000002712 0.0000000000 0.0000006216 0.0000000000 -0.0000014257 0.0000000000 0.0000006216 0.0000000000 -0.0000007289 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.29066877 5.40422263 12.03204664 0.3025783 0.7500000 0.2704587 !ion 2 8.41088453 5.40422263 10.61999870 0.5916734 0.7500000 0.2388707 !ion 3 3.80832196 1.80140754 9.29625774 0.2684071 0.2500000 0.2089794 !ion 4 10.47291570 1.80140754 9.12180508 0.7362665 0.2500000 0.2052796 !ion 5 0.06171882 1.80140754 6.84667229 0.0051054 0.2500000 0.1538224 !ion 6 6.98947688 1.80140754 6.17383508 0.4913836 0.2500000 0.1389344 !ion 7 -0.00043335 5.40422263 4.20220367 0.0004437 0.7500000 0.0944086 !ion 8 7.13418434 5.40422263 3.60146295 0.5012524 0.7500000 0.0811471 !ion 9 3.37097627 5.40422263 1.29135853 0.2368007 0.7500000 0.0291233 !ion 10 10.88335699 5.40422263 1.27934922 0.7641961 0.7500000 0.0291010 !ion 11 9.88209365 1.80140754 32.45798874 0.6974217 0.2500000 0.7295413 !ion 12 5.76187790 1.80140754 33.87003667 0.4083266 0.2500000 0.7611293 !ion 13 10.36444046 5.40422263 35.19377764 0.7315929 0.7500000 0.7910206 !ion 14 3.69984673 5.40422263 35.36823030 0.2637335 0.7500000 0.7947204 !ion 15 -0.13325653 5.40422263 37.66425032 -0.0051054 0.7500000 0.8461776 !ion 16 7.18328554 5.40422263 38.31620030 0.5086164 0.7500000 0.8610656 !ion 17 -0.07110435 1.80140754 40.30871893 -0.0004437 0.2500000 0.9055914 !ion 18 7.03857809 1.80140754 40.88857243 0.4987476 0.2500000 0.9188529 !ion 19 10.80178615 1.80140754 43.19867684 0.7631993 0.2500000 0.9708767 !ion 20 3.28940543 1.80140754 43.21068615 0.2358039 0.2500000 0.9708990 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.06665968 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.013316 0.024139 0.031207 0.078434 0.089851 0.106243 ik = 2 0.037211 0.050094 0.056708 0.106028 0.107336 0.137490 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07600 3 1 2 15 m_ES_Vnonlocal_W 0.03200 8 2 3 13 m_ES_WF_in_Rspace(1) 0.03000 36 3 4 11 betar_dot_Psi 0.02100 10 4 5 26 m_Force_term_drv_of_flmt 0.01600 1 5 6 16 evolve_WFs_in_subspace 0.01400 2 6 7 10 modified_gram_schmidt 0.01300 2 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00500 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 23 m_CD_hardpart 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.302578 0.750000 0.270459 4.2907 5.4042 12.0320 1 1 1 !** 2 0.591673 0.750000 0.238871 8.4109 5.4042 10.6200 1 1 1 !** 3 0.268407 0.250000 0.208979 3.8083 1.8014 9.2963 1 1 1 !** 4 0.736266 0.250000 0.205280 10.4729 1.8014 9.1218 1 1 1 !** 5 0.005105 0.250000 0.153822 0.0617 1.8014 6.8467 1 1 1 !** 6 0.491384 0.250000 0.138934 6.9895 1.8014 6.1738 1 1 1 !** 7 0.000444 0.750000 0.094409 -0.0004 5.4042 4.2022 1 1 1 !** 8 0.501252 0.750000 0.081147 7.1342 5.4042 3.6015 1 1 1 !** 9 0.236801 0.750000 0.029123 3.3710 5.4042 1.2914 1 1 1 !** 10 0.764196 0.750000 0.029101 10.8834 5.4042 1.2793 1 1 1 !** 11 0.697422 0.250000 0.729541 9.8821 1.8014 32.4580 1 1 1 !** 12 0.408327 0.250000 0.761129 5.7619 1.8014 33.8700 1 1 1 !** 13 0.731593 0.750000 0.791021 10.3644 5.4042 35.1938 1 1 1 !** 14 0.263734 0.750000 0.794720 3.6998 5.4042 35.3682 1 1 1 !** 15 -0.005105 0.750000 0.846178 -0.1333 5.4042 37.6643 1 1 1 !** 16 0.508616 0.750000 0.861066 7.1833 5.4042 38.3162 1 1 1 !** 17 -0.000444 0.250000 0.905591 -0.0711 1.8014 40.3087 1 1 1 !** 18 0.498748 0.250000 0.918853 7.0386 1.8014 40.8886 1 1 1 !** 19 0.763199 0.250000 0.970877 10.8018 1.8014 43.1987 1 1 1 !** 20 0.235804 0.250000 0.970899 3.2894 1.8014 43.2107 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2443001276 -0.0000000000 -0.0208872287 b_vector -0.0000000000 7.2056301715 -0.0000000000 c_vector -0.0715377022 0.0000000000 44.5109226058 -- stress tensor obtained from iteration_unit_cell 328 -- 0.0000002712 0.0000000000 0.0000006216 0.0000000000 -0.0000014257 0.0000000000 0.0000006216 0.0000000000 -0.0000007289 -- current cps and pos -- 4.2906687705 5.4042226287 12.0320466398 0.3025783455 0.7500000000 0.2704587090 8.4108845299 5.4042226287 10.6199987023 0.5916733513 0.7500000000 0.2388707422 3.8083219646 1.8014075429 9.2962577395 0.2684071406 0.2500000000 0.2089793578 10.4729156977 1.8014075429 9.1218050753 0.7362664949 0.2500000000 0.2052795832 0.0617188241 1.8014075429 6.8466722861 0.0051054055 0.2500000000 0.1538224445 6.9894768808 1.8014075429 6.1738350811 0.4913836318 0.2500000000 0.1389344089 -0.0004333516 5.4042226287 4.2022036737 0.0004437158 0.7500000000 0.0944085787 7.1341843351 5.4042226287 3.6014629507 0.5012523851 0.7500000000 0.0811471098 3.3709762733 5.4042226287 1.2913585324 0.2368006611 0.7500000000 0.0291232930 10.8833569949 5.4042226287 1.2793492238 0.7641961145 0.7500000000 0.0291009731 9.8820936549 1.8014075429 32.4579887373 0.6974216545 0.2500000000 0.7295412910 5.7618778955 1.8014075429 33.8700366748 0.4083266487 0.2500000000 0.7611292578 10.3644404608 5.4042226287 35.1937776376 0.7315928594 0.7500000000 0.7910206422 3.6998467277 5.4042226287 35.3682303019 0.2637335051 0.7500000000 0.7947204168 -0.1332565263 5.4042226287 37.6642503198 -0.0051054055 0.7500000000 0.8461775555 7.1832855446 5.4042226287 38.3162002960 0.5086163682 0.7500000000 0.8610655911 -0.0711043506 1.8014075429 40.3087189321 -0.0004437158 0.2500000000 0.9055914213 7.0385780903 1.8014075429 40.8885724264 0.4987476149 0.2500000000 0.9188528902 10.8017861521 1.8014075429 43.1986768447 0.7631993389 0.2500000000 0.9708767070 3.2894054305 1.8014075429 43.2106861533 0.2358038855 0.2500000000 0.9708990269 -- max. stress : 0.0000014257 -- -- force acting on the unit cell -- a_vector 0.0000038497 0.0000000000 0.0000088691 b_vector -0.0000000000 -0.0000102728 0.0000000000 c_vector 0.0000276473 -0.0000000000 -0.0000324895 !** WARNING dx dot dg is negative for history 5 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0003258143 -0.0000000000 0.0002085753 b_vector -0.0000000000 -0.0000334204 -0.0000000000 c_vector 0.0006446015 0.0000000000 -0.0036220077 max: 0.0036220077 -- new lattice -- a_vector 14.2446259419 -0.0000000000 -0.0206786535 b_vector -0.0000000000 7.2055967512 -0.0000000000 c_vector -0.0708931007 0.0000000000 44.5073005982 -- new cps and pos -- 4.2909416929 5.4041975634 12.0311301467 0.3025783455 0.7500000000 0.2704587090 8.4112312820 5.4041975634 10.6192569191 0.5916733513 0.7500000000 0.2388707422 3.8085441239 1.8013991878 9.2955567978 0.2684071406 0.2500000000 0.2089793578 10.4732879074 1.8013991878 9.1212151180 0.7362664949 0.2500000000 0.2052795832 0.0618196417 1.8013991878 6.8461162049 0.0051054055 0.2500000000 0.1538224445 6.9897265379 1.8013991878 6.1734343501 0.4913836318 0.2500000000 0.1389344089 -0.0003723511 5.4041975634 4.2018618177 0.0004437158 0.7500000000 0.0944085787 7.1343999579 5.4041975634 3.6012735841 0.5012523851 0.7500000000 0.0811471098 3.3710721993 5.4041975634 1.2913024384 0.2368006611 0.7500000000 0.0291232930 10.8836247394 5.4041975634 1.2794032122 0.7641961145 0.7500000000 0.0291009731 9.8827911482 1.8013991878 32.4554917981 0.6974216545 0.2500000000 0.7295412910 5.7625015592 1.8013991878 33.8673650256 0.4083266487 0.2500000000 0.7611292578 10.3651887173 5.4041975634 35.1910651469 0.7315928594 0.7500000000 0.7910206422 3.7004449338 5.4041975634 35.3654068267 0.2637335051 0.7500000000 0.7947204168 -0.1327127424 5.4041975634 37.6611843933 -0.0051054055 0.7500000000 0.8461775555 7.1840063032 5.4041975634 38.3131875947 0.5086163682 0.7500000000 0.8610655911 -0.0705207496 1.8013991878 40.3054387805 -0.0004437158 0.2500000000 0.9055914213 7.0393328833 1.8013991878 40.8853483606 0.4987476149 0.2500000000 0.9188528902 10.8026606419 1.8013991878 43.1953195063 0.7631993389 0.2500000000 0.9708767070 3.2901081017 1.8013991878 43.2072187325 0.2358038855 0.2500000000 0.9708990269 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4411 0.0000 0.0002 14.2446 -0.0000 -0.0709 0.0000 0.8720 0.0000 -0.0000 7.2056 0.0000 0.0007 -0.0000 0.1412 -0.0207 -0.0000 44.5073 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.24464 a2= 7.20560 a3= 44.50736 a.u. a = 90.00000 b = 90.17444 g = 90.00000 deg. axis angle 19.66763 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4411 0.0000 0.0002 14.2446 -0.0000 -0.0709 0.0000 0.8720 0.0000 -0.0000 7.2056 0.0000 0.0007 -0.0000 0.1412 -0.0207 -0.0000 44.5073 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.290941693 5.404197563 12.031130147 0.000000000 2 8.411231282 5.404197563 10.619256919 0.000000000 3 3.808544124 1.801399188 9.295556798 0.000000000 4 10.473287907 1.801399188 9.121215118 0.000000000 5 0.061819642 1.801399188 6.846116205 0.000000000 6 6.989726538 1.801399188 6.173434350 0.000000000 7 -0.000372351 5.404197563 4.201861818 0.000000000 8 7.134399958 5.404197563 3.601273584 0.000000000 9 3.371072199 5.404197563 1.291302438 0.000000000 10 10.883624739 5.404197563 1.279403212 0.000000000 11 9.882791148 1.801399188 32.455491798 0.000000000 12 5.762501559 1.801399188 33.867365026 0.000000000 13 10.365188717 5.404197563 35.191065147 0.000000000 14 3.700444934 5.404197563 35.365406827 0.000000000 15 -0.132712742 5.404197563 37.661184393 0.000000000 16 7.184006303 5.404197563 38.313187595 0.000000000 17 -0.070520750 1.801399188 40.305438781 0.000000000 18 7.039332883 1.801399188 40.885348361 0.000000000 19 10.802660642 1.801399188 43.195319506 0.000000000 20 3.290108102 1.801399188 43.207218732 0.000000000 === Symmetrized internal coordinates === 1 0.302578345 0.750000000 0.270458709 2 0.591673351 0.750000000 0.238870742 3 0.268407141 0.250000000 0.208979358 4 0.736266495 0.250000000 0.205279583 5 0.005105406 0.250000000 0.153822445 6 0.491383632 0.250000000 0.138934409 7 0.000443716 0.750000000 0.094408579 8 0.501252385 0.750000000 0.081147110 9 0.236800661 0.750000000 0.029123293 10 0.764196115 0.750000000 0.029100973 11 0.697421655 0.250000000 0.729541291 12 0.408326649 0.250000000 0.761129258 13 0.731592859 0.750000000 0.791020642 14 0.263733505 0.750000000 0.794720417 15 -0.005105406 0.750000000 0.846177555 16 0.508616368 0.750000000 0.861065591 17 -0.000443716 0.250000000 0.905591421 18 0.498747615 0.250000000 0.918852890 19 0.763199339 0.250000000 0.970876707 20 0.235803885 0.250000000 0.970899027 === Lattice parameters === a ,b ,c = 14.24464095 7.20559675 44.50735706 Bohr alpha,beta,gamma = 90.00000000 90.17443819 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 3.6028 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 3.6028 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 57 KNXP,KNYP,KNZP = 19 10 57 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 57 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 4957 39473 39473 !pwBS kgp_reduced = 39473 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 39473 !kgp = 39473 !kgp_reduced = 39473 !|| ista_kngp, iend_kngp = 1, 1974, mp_kngp = 1974, kngp = 39473 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 768 n_rGpv = 19 10 57 mmdim = 38 20 114 !pwBS: g_list size = 38 20 114 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 273279424 270291648 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 273268992 273278336 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3270 0.0704 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1090 0.0704 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 4960 4960 6129 !# JJT(=sum(iba)) = 9878 MEAN GRV = 3.99921300 !# pwbs kg_gamma = 0 ! iba( 1) = 4918, nbase( 4918, 1) = 6129 ! iba( 2) = 4960, nbase( 4960, 2) = 5595 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 1974, mp_kgpm = 1974, kgpm = 39473 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4918 <> !|| ik = 2 iba( 2) = 4960 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002090058896 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2090058896D-02 alf = 2.166667 aamin = 13.000000 ! kg = 39473 newldg = 13139 Ewald sum = 0.179583614526D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.83500 1 1 2 8 m_XC_cal_potential 0.08800 4 2 3 13 m_ES_WF_in_Rspace(1) 0.03400 42 3 4 15 m_ES_Vnonlocal_W 0.03200 8 4 5 11 betar_dot_Psi 0.02700 12 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01600 1 7 8 10 modified_gram_schmidt 0.01500 4 8 9 16 evolve_WFs_in_subspace 0.01400 2 9 10 4 m_PP_local_part 0.01300 1 10 11 12 energy_eigen_values 0.01000 4 11 12 22 m_CD_softpart 0.00700 1 12 13 25 m_CD_mix_pulay 0.00100 1 13 14 23 m_CD_hardpart 0.00100 1 14 15 30 m_CD_wd_chgq 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 12129 329 1 1 ---- TOTAL ENERGY FOR 12129 -TH ITER= -50.134850304171 edel = 0.284704D+02 : SOLVER = SUBMAT + PKOSUGI KI= 50.988328071781 HA= 198.353814270572 XC= -22.034908123972 LO= -474.697452506377 NL= 17.671753457601 EW= 179.583614526224 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 589, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines (12129) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05700 22.01 6 1 2 17 decide_correction_vector 0.05600 21.62 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04100 15.83 54 3 4 15 m_ES_Vnonlocal_W 0.04000 15.44 8 4 5 20 prepare_Hloc_phi 0.03900 15.06 6 5 6 11 betar_dot_Psi 0.02900 11.20 10 6 7 8 m_XC_cal_potential 0.02400 9.27 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.41 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00900 3.47 6 9 10 22 m_CD_softpart 0.00700 2.70 1 10 Total cputime of ( 12129 )-th iteration 0.25900 / 2629.143 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 12130 329 1 2 ---- TOTAL ENERGY FOR 12130 -TH ITER= -76.083329112009 edel = -0.259485D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.770533499805 HA= 273.736677255094 XC= -24.267747286454 LO= -558.685167055163 NL= 20.778759948484 EW= 179.583614526224 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12131 329 1 3 ---- TOTAL ENERGY FOR 12131 -TH ITER= -77.749016960155 edel = -0.166569D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.656319459323 HA= 273.144178128229 XC= -24.378911480067 LO= -557.351738832101 NL= 19.597521238238 EW= 179.583614526224 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12132 329 1 4 ---- TOTAL ENERGY FOR 12132 -TH ITER= -78.196261085172 edel = -0.447244D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.191453070743 HA= 269.712243819023 XC= -24.266264264434 LO= -553.287759253399 NL= 18.870451016671 EW= 179.583614526224 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12133 329 1 5 ---- TOTAL ENERGY FOR 12133 -TH ITER= -78.443292442944 edel = -0.247031D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.343090834850 HA= 265.424778639779 XC= -23.964721203744 LO= -547.475465547107 NL= 17.645410307055 EW= 179.583614526224 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12134 329 1 6 ---- TOTAL ENERGY FOR 12134 -TH ITER= -78.477405292338 edel = -0.341128D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.324877789154 HA= 264.550070975052 XC= -23.956378043231 LO= -546.570299842823 NL= 17.590709303285 EW= 179.583614526224 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12135 329 1 7 ---- TOTAL ENERGY FOR 12135 -TH ITER= -78.517768805445 edel = -0.403635D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.303659618242 HA= 263.079503184863 XC= -23.948300417891 LO= -545.017494403679 NL= 17.481248686796 EW= 179.583614526224 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12136 329 1 8 ---- TOTAL ENERGY FOR 12136 -TH ITER= -78.527445905490 edel = -0.967710D-02 : SOLVER = SUBMAT + PKOSUGI KI= 30.286755277225 HA= 262.675376636133 XC= -23.941871297040 LO= -544.595583890217 NL= 17.464262842185 EW= 179.583614526224 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12137 329 1 9 ---- TOTAL ENERGY FOR 12137 -TH ITER= -78.556478100986 edel = -0.290322D-01 : SOLVER = SUBMAT + RMM3 KI= 30.218318487327 HA= 261.205537837721 XC= -23.916035431163 LO= -543.098904707684 NL= 17.450991186590 EW= 179.583614526224 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1180, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines (12137) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03900 24.53 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03100 19.50 36 2 3 11 betar_dot_Psi 0.02600 16.35 10 3 4 8 m_XC_cal_potential 0.02300 14.47 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.81 2 5 6 22 m_CD_softpart 0.00700 4.40 1 6 7 12 energy_eigen_values 0.00600 3.77 2 7 8 10 modified_gram_schmidt 0.00500 3.14 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 12137 )-th iteration 0.15900 / 2631.115 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 12138 329 1 10 ---- TOTAL ENERGY FOR 12138 -TH ITER= -78.577096681526 edel = -0.206186D-01 : SOLVER = SUBMAT + RMM3 KI= 30.154631581228 HA= 259.557948475955 XC= -23.892572390582 LO= -541.401088370804 NL= 17.420369496454 EW= 179.583614526224 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2337, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 12139 329 1 11 ---- TOTAL ENERGY FOR 12139 -TH ITER= -78.598770791524 edel = -0.216741D-01 : SOLVER = SUBMAT + RMM3 KI= 30.103318171550 HA= 257.508843370763 XC= -23.872952180639 LO= -539.304565769961 NL= 17.382971090539 EW= 179.583614526224 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3820, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 12140 329 1 12 ---- TOTAL ENERGY FOR 12140 -TH ITER= -78.601661071361 edel = -0.289028D-02 : SOLVER = SUBMAT + RMM3 KI= 30.078796210294 HA= 255.881863698843 XC= -23.864064502554 LO= -537.658380604148 NL= 17.376509599980 EW= 179.583614526224 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2697, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 12141 329 1 13 ---- TOTAL ENERGY FOR 12141 -TH ITER= -78.603443975742 edel = -0.178290D-02 : SOLVER = SUBMAT + RMM3 KI= 30.090880128729 HA= 256.461383680685 XC= -23.868064276921 LO= -538.266822508753 NL= 17.395564474295 EW= 179.583614526224 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2690, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 12142 329 1 14 ---- TOTAL ENERGY FOR 12142 -TH ITER= -78.603227169931 edel = 0.216806D-03 : SOLVER = SUBMAT + RMM3 KI= 30.083878675835 HA= 256.700420257573 XC= -23.863755223462 LO= -538.500695590574 NL= 17.393310184474 EW= 179.583614526224 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1871, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 12143 329 1 15 ---- TOTAL ENERGY FOR 12143 -TH ITER= -78.604654707103 edel = -0.142754D-02 : SOLVER = SUBMAT + RMM3 KI= 30.068513037766 HA= 256.243897622542 XC= -23.858639911258 LO= -538.028823243609 NL= 17.386783261232 EW= 179.583614526224 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1883, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 12144 329 1 16 ---- TOTAL ENERGY FOR 12144 -TH ITER= -78.605090689736 edel = -0.435983D-03 : SOLVER = SUBMAT + RMM3 KI= 30.053465384762 HA= 255.876233998039 XC= -23.852710907617 LO= -537.641234877522 NL= 17.375541186379 EW= 179.583614526224 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12145 329 1 17 ---- TOTAL ENERGY FOR 12145 -TH ITER= -78.605097245495 edel = -0.655576D-05 : SOLVER = SUBMAT + RMM3 KI= 30.048777964458 HA= 255.947347810347 XC= -23.851353805154 LO= -537.706036411538 NL= 17.372552670168 EW= 179.583614526224 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines (12145) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03900 23.49 8 1 2 11 betar_dot_Psi 0.03000 18.07 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02600 15.66 36 3 4 8 m_XC_cal_potential 0.02600 15.66 2 4 5 16 evolve_WFs_in_subspace 0.01300 7.83 2 5 6 22 m_CD_softpart 0.00800 4.82 1 6 7 10 modified_gram_schmidt 0.00500 3.01 2 7 8 12 energy_eigen_values 0.00500 3.01 2 8 9 23 m_CD_hardpart 0.00100 0.60 1 9 10 25 m_CD_mix_pulay 0.00100 0.60 1 10 Total cputime of ( 12145 )-th iteration 0.16600 / 2632.398 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 12146 329 1 18 ---- TOTAL ENERGY FOR 12146 -TH ITER= -78.605177339374 edel = -0.800939D-04 : SOLVER = SUBMAT + RMM3 KI= 30.042170597631 HA= 255.791049768013 XC= -23.848946363569 LO= -537.542041660662 NL= 17.368975792990 EW= 179.583614526224 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines (12146) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03900 24.38 8 1 2 11 betar_dot_Psi 0.03000 18.75 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02600 16.25 36 3 4 8 m_XC_cal_potential 0.02400 15.00 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.12 2 5 6 22 m_CD_softpart 0.00700 4.38 1 6 7 12 energy_eigen_values 0.00500 3.12 2 7 8 10 modified_gram_schmidt 0.00400 2.50 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 10 25 m_CD_mix_pulay 0.00100 0.62 1 10 Total cputime of ( 12146 )-th iteration 0.16000 / 2632.558 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 12147 329 1 19 ---- TOTAL ENERGY FOR 12147 -TH ITER= -78.605192203806 edel = -0.148644D-04 : SOLVER = SUBMAT + RMM3 KI= 30.043253402824 HA= 255.787329935244 XC= -23.849423690722 LO= -537.540212840868 NL= 17.370246463492 EW= 179.583614526224 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12148 329 1 20 ---- TOTAL ENERGY FOR 12148 -TH ITER= -78.605199870681 edel = -0.766688D-05 : SOLVER = SUBMAT + RMM3 KI= 30.042895714247 HA= 255.741441894063 XC= -23.849214485438 LO= -537.494448031233 NL= 17.370510511456 EW= 179.583614526224 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12149 329 1 21 ---- TOTAL ENERGY FOR 12149 -TH ITER= -78.605201248007 edel = -0.137733D-05 : SOLVER = SUBMAT + RMM3 KI= 30.042269894726 HA= 255.726768714707 XC= -23.848986137817 LO= -537.478952195229 NL= 17.370083949382 EW= 179.583614526224 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12150 329 1 22 ---- TOTAL ENERGY FOR 12150 -TH ITER= -78.605203780881 edel = -0.253287D-05 : SOLVER = SUBMAT + RMM3 KI= 30.042531463492 HA= 255.740282486922 XC= -23.849081181089 LO= -537.492826892467 NL= 17.370275816037 EW= 179.583614526224 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12151 329 1 23 ---- TOTAL ENERGY FOR 12151 -TH ITER= -78.605204594098 edel = -0.813217D-06 : SOLVER = SUBMAT + RMM3 KI= 30.042532638352 HA= 255.741481233733 XC= -23.849076070161 LO= -537.494021927347 NL= 17.370265005101 EW= 179.583614526224 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12152 329 1 24 ---- TOTAL ENERGY FOR 12152 -TH ITER= -78.605205507511 edel = -0.913413D-06 : SOLVER = SUBMAT + RMM3 KI= 30.042542267143 HA= 255.754372513981 XC= -23.849082439147 LO= -537.506893002830 NL= 17.370240627118 EW= 179.583614526224 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12153 329 1 25 ---- TOTAL ENERGY FOR 12153 -TH ITER= -78.605205721154 edel = -0.213643D-06 : SOLVER = SUBMAT + RMM3 KI= 30.042551734979 HA= 255.758880992655 XC= -23.849084597022 LO= -537.511427654537 NL= 17.370259276548 EW= 179.583614526224 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12154 329 1 26 ---- TOTAL ENERGY FOR 12154 -TH ITER= -78.605205859036 edel = -0.137882D-06 : SOLVER = SUBMAT + RMM3 KI= 30.042532252630 HA= 255.757610007590 XC= -23.849073512137 LO= -537.510151556251 NL= 17.370262422909 EW= 179.583614526224 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12155 329 1 27 ---- TOTAL ENERGY FOR 12155 -TH ITER= -78.605205943739 edel = -0.847029D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042509647309 HA= 255.756793254126 XC= -23.849064557233 LO= -537.509305181315 NL= 17.370246367152 EW= 179.583614526224 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12156 329 1 28 ---- TOTAL ENERGY FOR 12156 -TH ITER= -78.605205992458 edel = -0.487188D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042505013779 HA= 255.755569546935 XC= -23.849061787611 LO= -537.508066901837 NL= 17.370233610053 EW= 179.583614526224 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12157 329 1 29 ---- TOTAL ENERGY FOR 12157 -TH ITER= -78.605206022498 edel = -0.300399D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042490060209 HA= 255.754407175969 XC= -23.849055761208 LO= -537.506888473978 NL= 17.370226450287 EW= 179.583614526224 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12158 329 1 30 ---- TOTAL ENERGY FOR 12158 -TH ITER= -78.605206035635 edel = -0.131373D-07 : SOLVER = SUBMAT + RMM3 KI= 30.042487348935 HA= 255.754302240024 XC= -23.849054148150 LO= -537.506779041839 NL= 17.370223039172 EW= 179.583614526224 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines (12158) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03900 23.35 8 1 2 11 betar_dot_Psi 0.02900 17.37 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02500 14.97 36 3 4 8 m_XC_cal_potential 0.02400 14.37 2 4 5 16 evolve_WFs_in_subspace 0.01400 8.38 2 5 6 10 modified_gram_schmidt 0.01200 7.19 2 6 7 22 m_CD_softpart 0.00700 4.19 1 7 8 12 energy_eigen_values 0.00500 2.99 2 8 9 23 m_CD_hardpart 0.00100 0.60 1 9 10 25 m_CD_mix_pulay 0.00100 0.60 1 10 Total cputime of ( 12158 )-th iteration 0.16700 / 2634.489 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 12159 329 1 31 ---- TOTAL ENERGY FOR 12159 -TH ITER= -78.605206043522 edel = -0.788719D-08 : SOLVER = SUBMAT + RMM3 KI= 30.042484794574 HA= 255.754336090992 XC= -23.849052924287 LO= -537.506810349792 NL= 17.370221818767 EW= 179.583614526224 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines (12159) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03900 24.22 8 1 2 11 betar_dot_Psi 0.02900 18.01 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02700 16.77 36 3 4 8 m_XC_cal_potential 0.02400 14.91 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.07 2 5 6 22 m_CD_softpart 0.00700 4.35 1 6 7 10 modified_gram_schmidt 0.00500 3.11 2 7 8 12 energy_eigen_values 0.00500 3.11 2 8 9 25 m_CD_mix_pulay 0.00200 1.24 1 9 Total cputime of ( 12159 )-th iteration 0.16100 / 2634.650 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 12160 329 1 32 ---- TOTAL ENERGY FOR 12160 -TH ITER= -78.605206048590 edel = -0.506793D-08 : SOLVER = SUBMAT + RMM3 KI= 30.042488125062 HA= 255.754554275556 XC= -23.849053910508 LO= -537.507031299491 NL= 17.370222234567 EW= 179.583614526224 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12161 329 1 33 ---- TOTAL ENERGY FOR 12161 -TH ITER= -78.605206051365 edel = -0.277480D-08 : SOLVER = SUBMAT + RMM3 KI= 30.042494317840 HA= 255.755300304688 XC= -23.849055990920 LO= -537.507783820560 NL= 17.370224611363 EW= 179.583614526224 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12162 329 1 34 ---- TOTAL ENERGY FOR 12162 -TH ITER= -78.605206053242 edel = -0.187694D-08 : SOLVER = SUBMAT + RMM3 KI= 30.042491575619 HA= 255.754892617822 XC= -23.849054740704 LO= -537.507372476303 NL= 17.370222444101 EW= 179.583614526224 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1877D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 12162 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.290942 5.404198 12.031130 0.000218 0.000000 0.000934 0.000959 !forc 2 11 9.882791 1.801399 32.455492 -0.000218 0.000000 -0.000934 0.000959 !forc 3 2 8.411231 5.404198 10.619257 -0.000005 0.000000 0.000904 0.000904 !forc 4 12 5.762502 1.801399 33.867365 0.000005 0.000000 -0.000904 0.000904 !forc 5 4 10.473288 1.801399 9.121215 -0.000116 0.000000 0.000880 0.000887 !forc 6 14 3.700445 5.404198 35.365407 0.000116 0.000000 -0.000880 0.000887 !forc 7 13 10.365189 5.404198 35.191065 0.000020 0.000000 -0.000756 0.000757 !forc 8 3 3.808544 1.801399 9.295557 -0.000020 0.000000 0.000756 0.000757 !forc 9 5 0.061820 1.801399 6.846116 -0.000101 0.000000 0.000663 0.000671 !forc 10 15 -0.132713 5.404198 37.661184 0.000101 0.000000 -0.000663 0.000671 STRESS TENSOR KI 0.0043557465 -0.0000000000 0.0000098948 -0.0000000000 0.0043684027 0.0000000000 0.0000098948 0.0000000000 0.0044285440 STRESS TENSOR G1 -0.0004322007 0.0000000000 -0.0000046233 0.0000000000 -0.0004304711 0.0000000000 -0.0000046233 0.0000000000 -0.0004426348 STRESS TENSOR G2 0.0003062752 -0.0000000000 0.0000030640 -0.0000000000 0.0003061817 0.0000000000 0.0000030640 0.0000000000 0.0003125694 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014734635 0.0000000000 0.0000000000 0.0000000000 -0.0014734635 0.0000000000 0.0000000000 0.0000000000 -0.0014734635 STRESS TENSOR XC -0.0015993890 0.0000000000 -0.0000015593 0.0000000000 -0.0015977529 0.0000000000 -0.0000015593 0.0000000000 -0.0016035288 STRESS TENSOR LO -0.1131174254 0.0000000000 0.0010403564 0.0000000000 -0.1150916415 0.0000000000 0.0010403564 0.0000000000 0.1085880233 STRESS TENSOR HA 0.0544333942 -0.0000000000 -0.0003343621 -0.0000000000 0.0552583952 0.0000000000 -0.0003343621 0.0000000000 -0.0537066750 STRESS TENSOR NL 0.0053334606 -0.0000000000 -0.0000537508 -0.0000000000 0.0053365506 0.0000000000 -0.0000537508 0.0000000000 0.0053012039 STRESS TENSOR EW 0.0505944736 -0.0000000000 -0.0006599990 -0.0000000000 0.0517247254 0.0000000000 -0.0006599990 0.0000000000 -0.0630080756 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000002605 0.0000000000 0.0000005800 0.0000000000 -0.0000013206 0.0000000000 0.0000005800 0.0000000000 -0.0000005082 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000002605 0.0000000000 0.0000005800 0.0000000000 -0.0000013206 0.0000000000 0.0000005800 0.0000000000 -0.0000005082 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.29094169 5.40419756 12.03113015 0.3025783 0.7500000 0.2704587 !ion 2 8.41123128 5.40419756 10.61925692 0.5916734 0.7500000 0.2388707 !ion 3 3.80854412 1.80139919 9.29555680 0.2684071 0.2500000 0.2089794 !ion 4 10.47328791 1.80139919 9.12121512 0.7362665 0.2500000 0.2052796 !ion 5 0.06181964 1.80139919 6.84611620 0.0051054 0.2500000 0.1538224 !ion 6 6.98972654 1.80139919 6.17343435 0.4913836 0.2500000 0.1389344 !ion 7 -0.00037235 5.40419756 4.20186182 0.0004437 0.7500000 0.0944086 !ion 8 7.13439996 5.40419756 3.60127358 0.5012524 0.7500000 0.0811471 !ion 9 3.37107220 5.40419756 1.29130244 0.2368007 0.7500000 0.0291233 !ion 10 10.88362474 5.40419756 1.27940321 0.7641961 0.7500000 0.0291010 !ion 11 9.88279115 1.80139919 32.45549180 0.6974217 0.2500000 0.7295413 !ion 12 5.76250156 1.80139919 33.86736503 0.4083266 0.2500000 0.7611293 !ion 13 10.36518872 5.40419756 35.19106515 0.7315929 0.7500000 0.7910206 !ion 14 3.70044493 5.40419756 35.36540683 0.2637335 0.7500000 0.7947204 !ion 15 -0.13271274 5.40419756 37.66118439 -0.0051054 0.7500000 0.8461776 !ion 16 7.18400630 5.40419756 38.31318759 0.5086164 0.7500000 0.8610656 !ion 17 -0.07052075 1.80139919 40.30543878 -0.0004437 0.2500000 0.9055914 !ion 18 7.03933288 1.80139919 40.88534836 0.4987476 0.2500000 0.9188529 !ion 19 10.80266064 1.80139919 43.19531951 0.7631993 0.2500000 0.9708767 !ion 20 3.29010810 1.80139919 43.20721873 0.2358039 0.2500000 0.9708990 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.06163319 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.013321 0.024159 0.031228 0.078445 0.089864 0.106260 ik = 2 0.037224 0.050117 0.056729 0.106034 0.107324 0.137716 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 13 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07700 3 1 2 15 m_ES_Vnonlocal_W 0.03900 8 2 3 11 betar_dot_Psi 0.02800 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02400 36 4 5 26 m_Force_term_drv_of_flmt 0.01500 1 5 6 16 evolve_WFs_in_subspace 0.01300 2 6 7 22 m_CD_softpart 0.00700 1 7 8 10 modified_gram_schmidt 0.00600 2 8 9 12 energy_eigen_values 0.00500 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 23 m_CD_hardpart 0.00100 1 11 12 27 m_Force_term_drv_of_vlhxcQ 0.00100 1 12 13 30 m_CD_wd_chgq 0.00100 1 13 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.302578 0.750000 0.270459 4.2909 5.4042 12.0311 1 1 1 !** 2 0.591673 0.750000 0.238871 8.4112 5.4042 10.6193 1 1 1 !** 3 0.268407 0.250000 0.208979 3.8085 1.8014 9.2956 1 1 1 !** 4 0.736266 0.250000 0.205280 10.4733 1.8014 9.1212 1 1 1 !** 5 0.005105 0.250000 0.153822 0.0618 1.8014 6.8461 1 1 1 !** 6 0.491384 0.250000 0.138934 6.9897 1.8014 6.1734 1 1 1 !** 7 0.000444 0.750000 0.094409 -0.0004 5.4042 4.2019 1 1 1 !** 8 0.501252 0.750000 0.081147 7.1344 5.4042 3.6013 1 1 1 !** 9 0.236801 0.750000 0.029123 3.3711 5.4042 1.2913 1 1 1 !** 10 0.764196 0.750000 0.029101 10.8836 5.4042 1.2794 1 1 1 !** 11 0.697422 0.250000 0.729541 9.8828 1.8014 32.4555 1 1 1 !** 12 0.408327 0.250000 0.761129 5.7625 1.8014 33.8674 1 1 1 !** 13 0.731593 0.750000 0.791021 10.3652 5.4042 35.1911 1 1 1 !** 14 0.263734 0.750000 0.794720 3.7004 5.4042 35.3654 1 1 1 !** 15 -0.005105 0.750000 0.846178 -0.1327 5.4042 37.6612 1 1 1 !** 16 0.508616 0.750000 0.861066 7.1840 5.4042 38.3132 1 1 1 !** 17 -0.000444 0.250000 0.905591 -0.0705 1.8014 40.3054 1 1 1 !** 18 0.498748 0.250000 0.918853 7.0393 1.8014 40.8853 1 1 1 !** 19 0.763199 0.250000 0.970877 10.8027 1.8014 43.1953 1 1 1 !** 20 0.235804 0.250000 0.970899 3.2901 1.8014 43.2072 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2446259419 -0.0000000000 -0.0206786535 b_vector -0.0000000000 7.2055967512 -0.0000000000 c_vector -0.0708931007 0.0000000000 44.5073005982 -- stress tensor obtained from iteration_unit_cell 329 -- 0.0000002605 0.0000000000 0.0000005800 0.0000000000 -0.0000013206 0.0000000000 0.0000005800 0.0000000000 -0.0000005082 -- current cps and pos -- 4.2909416929 5.4041975634 12.0311301467 0.3025783455 0.7500000000 0.2704587090 8.4112312820 5.4041975634 10.6192569191 0.5916733513 0.7500000000 0.2388707422 3.8085441239 1.8013991878 9.2955567978 0.2684071406 0.2500000000 0.2089793578 10.4732879074 1.8013991878 9.1212151180 0.7362664949 0.2500000000 0.2052795832 0.0618196417 1.8013991878 6.8461162049 0.0051054055 0.2500000000 0.1538224445 6.9897265379 1.8013991878 6.1734343501 0.4913836318 0.2500000000 0.1389344089 -0.0003723511 5.4041975634 4.2018618177 0.0004437158 0.7500000000 0.0944085787 7.1343999579 5.4041975634 3.6012735841 0.5012523851 0.7500000000 0.0811471098 3.3710721993 5.4041975634 1.2913024384 0.2368006611 0.7500000000 0.0291232930 10.8836247394 5.4041975634 1.2794032122 0.7641961145 0.7500000000 0.0291009731 9.8827911482 1.8013991878 32.4554917981 0.6974216545 0.2500000000 0.7295412910 5.7625015592 1.8013991878 33.8673650256 0.4083266487 0.2500000000 0.7611292578 10.3651887173 5.4041975634 35.1910651469 0.7315928594 0.7500000000 0.7910206422 3.7004449338 5.4041975634 35.3654068267 0.2637335051 0.7500000000 0.7947204168 -0.1327127424 5.4041975634 37.6611843933 -0.0051054055 0.7500000000 0.8461775555 7.1840063032 5.4041975634 38.3131875947 0.5086163682 0.7500000000 0.8610655911 -0.0705207496 1.8013991878 40.3054387805 -0.0004437158 0.2500000000 0.9055914213 7.0393328833 1.8013991878 40.8853483606 0.4987476149 0.2500000000 0.9188528902 10.8026606419 1.8013991878 43.1953195063 0.7631993389 0.2500000000 0.9708767070 3.2901081017 1.8013991878 43.2072187325 0.2358038855 0.2500000000 0.9708990269 -- max. stress : 0.0000013206 -- -- force acting on the unit cell -- a_vector 0.0000036993 0.0000000000 0.0000082717 b_vector -0.0000000000 -0.0000095154 0.0000000000 c_vector 0.0000257936 -0.0000000000 -0.0000226596 !** WARNING dx dot dg is negative for history 4 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0002479252 -0.0000000000 0.0001750900 b_vector -0.0000000000 -0.0000471396 -0.0000000000 c_vector 0.0005417973 0.0000000000 -0.0026849374 max: 0.0026849374 -- new lattice -- a_vector 14.2448738671 -0.0000000000 -0.0205035635 b_vector -0.0000000000 7.2055496115 -0.0000000000 c_vector -0.0703513034 0.0000000000 44.5046156608 -- new cps and pos -- 4.2911632435 5.4041622086 12.0304569604 0.3025783455 0.7500000000 0.2704587090 8.4115073923 5.4041622086 10.6187191622 0.5916733513 0.7500000000 0.2388707422 3.8087238932 1.8013874029 9.2950426967 0.2684071406 0.2500000000 0.2089793578 10.4735816664 1.8013874029 9.1207928681 0.7362664949 0.2500000000 0.2052795832 0.0619042480 1.8013874029 6.8457040951 0.0051054055 0.2500000000 0.1538224445 6.9899236386 1.8013874029 6.1731473562 0.4913836318 0.2500000000 0.1389344089 -0.0003210908 5.4041622086 4.2016084142 0.0004437158 0.7500000000 0.0944085787 7.1345681963 5.4041622086 3.6011434735 0.5012523851 0.7500000000 0.0811471098 3.3711466871 5.4041622086 1.2912657056 0.2368006611 0.7500000000 0.0291232930 10.8838299698 5.4041622086 1.2794588810 0.7641961145 0.7500000000 0.0291009731 9.8833593202 1.8013874029 32.4536551369 0.6974216545 0.2500000000 0.7295412910 5.7630151714 1.8013874029 33.8653929351 0.4083266487 0.2500000000 0.7611292578 10.3657986705 5.4041622086 35.1890694006 0.7315928594 0.7500000000 0.7910206422 3.7009408973 5.4041622086 35.3633192293 0.2637335051 0.7500000000 0.7947204168 -0.1322555515 5.4041622086 37.6589115657 -0.0051054055 0.7500000000 0.8461775555 7.1845989251 5.4041622086 38.3109647411 0.5086163682 0.7500000000 0.8610655911 -0.0700302126 1.8013874029 40.3030072466 -0.0004437158 0.2500000000 0.9055914213 7.0399543674 1.8013874029 40.8829686238 0.4987476149 0.2500000000 0.9188528902 10.8033758766 1.8013874029 43.1928463918 0.7631993389 0.2500000000 0.9708767070 3.2906925939 1.8013874029 43.2046532163 0.2358038855 0.2500000000 0.9708990269 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4411 0.0000 0.0002 14.2449 -0.0000 -0.0704 0.0000 0.8720 0.0000 -0.0000 7.2055 0.0000 0.0007 -0.0000 0.1412 -0.0205 -0.0000 44.5046 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.24489 a2= 7.20555 a3= 44.50467 a.u. a = 90.00000 b = 90.17304 g = 90.00000 deg. axis angle 19.66943 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4411 0.0000 0.0002 14.2449 -0.0000 -0.0704 0.0000 0.8720 0.0000 -0.0000 7.2055 0.0000 0.0007 -0.0000 0.1412 -0.0205 -0.0000 44.5046 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.291163244 5.404162209 12.030456960 0.000000000 2 8.411507392 5.404162209 10.618719162 0.000000000 3 3.808723893 1.801387403 9.295042697 0.000000000 4 10.473581666 1.801387403 9.120792868 0.000000000 5 0.061904248 1.801387403 6.845704095 0.000000000 6 6.989923639 1.801387403 6.173147356 0.000000000 7 -0.000321091 5.404162209 4.201608414 0.000000000 8 7.134568196 5.404162209 3.601143473 0.000000000 9 3.371146687 5.404162209 1.291265706 0.000000000 10 10.883829970 5.404162209 1.279458881 0.000000000 11 9.883359320 1.801387403 32.453655137 0.000000000 12 5.763015171 1.801387403 33.865392935 0.000000000 13 10.365798670 5.404162209 35.189069401 0.000000000 14 3.700940897 5.404162209 35.363319229 0.000000000 15 -0.132255551 5.404162209 37.658911566 0.000000000 16 7.184598925 5.404162209 38.310964741 0.000000000 17 -0.070030213 1.801387403 40.303007247 0.000000000 18 7.039954367 1.801387403 40.882968624 0.000000000 19 10.803375877 1.801387403 43.192846392 0.000000000 20 3.290692594 1.801387403 43.204653216 0.000000000 === Symmetrized internal coordinates === 1 0.302578345 0.750000000 0.270458709 2 0.591673351 0.750000000 0.238870742 3 0.268407141 0.250000000 0.208979358 4 0.736266495 0.250000000 0.205279583 5 0.005105406 0.250000000 0.153822445 6 0.491383632 0.250000000 0.138934409 7 0.000443716 0.750000000 0.094408579 8 0.501252385 0.750000000 0.081147110 9 0.236800661 0.750000000 0.029123293 10 0.764196115 0.750000000 0.029100973 11 0.697421655 0.250000000 0.729541291 12 0.408326649 0.250000000 0.761129258 13 0.731592859 0.750000000 0.791020642 14 0.263733505 0.750000000 0.794720417 15 -0.005105406 0.750000000 0.846177555 16 0.508616368 0.750000000 0.861065591 17 -0.000443716 0.250000000 0.905591421 18 0.498747615 0.250000000 0.918852890 19 0.763199339 0.250000000 0.970876707 20 0.235803885 0.250000000 0.970899027 === Lattice parameters === a ,b ,c = 14.24488862 7.20554961 44.50467127 Bohr alpha,beta,gamma = 90.00000000 90.17304049 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 3.6028 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 3.6028 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 -0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 57 KNXP,KNYP,KNZP = 19 10 57 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 57 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 4957 39469 39469 !pwBS kgp_reduced = 39469 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 39469 !kgp = 39469 !kgp_reduced = 39469 !|| ista_kngp, iend_kngp = 1, 1974, mp_kngp = 1974, kngp = 39469 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 768 n_rGpv = 19 10 57 mmdim = 38 20 114 !pwBS: g_list size = 38 20 114 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 277051136 273278464 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 277106752 279416832 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3270 0.0704 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1090 0.0704 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 4960 4960 6129 !# JJT(=sum(iba)) = 9878 MEAN GRV = 3.99925045 !# pwbs kg_gamma = 0 ! iba( 1) = 4918, nbase( 4918, 1) = 6129 ! iba( 2) = 4960, nbase( 4960, 2) = 5595 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 1974, mp_kgpm = 1974, kgpm = 39469 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4918 <> !|| ik = 2 iba( 2) = 4960 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002090162206 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2090162206D-02 alf = 2.166667 aamin = 13.000000 ! kg = 39469 newldg = 13131 Ewald sum = 0.179563848737D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 16 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.85000 1 1 2 8 m_XC_cal_potential 0.08900 4 2 3 15 m_ES_Vnonlocal_W 0.03900 8 3 4 11 betar_dot_Psi 0.03400 12 4 5 13 m_ES_WF_in_Rspace(1) 0.02800 42 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01500 1 7 8 16 evolve_WFs_in_subspace 0.01300 2 8 9 4 m_PP_local_part 0.01300 1 9 10 12 energy_eigen_values 0.01000 4 10 11 10 modified_gram_schmidt 0.00800 4 11 12 22 m_CD_softpart 0.00700 1 12 13 25 m_CD_mix_pulay 0.00100 1 13 14 23 m_CD_hardpart 0.00100 1 14 15 27 m_Force_term_drv_of_vlhxcQ 0.00100 1 15 16 30 m_CD_wd_chgq 0.00100 1 16 <> ---- iteration(total, unitcell, ionic, elelctronic) = 12163 330 1 1 ---- TOTAL ENERGY FOR 12163 -TH ITER= -50.136769884847 edel = 0.284684D+02 : SOLVER = SUBMAT + PKOSUGI KI= 50.999831446699 HA= 198.444499967941 XC= -22.036043518915 LO= -474.774052645132 NL= 17.665146127120 EW= 179.563848737441 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 669, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines (12163) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05900 22.87 6 1 2 17 decide_correction_vector 0.05500 21.32 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.28 54 3 4 15 m_ES_Vnonlocal_W 0.04200 16.28 8 4 5 20 prepare_Hloc_phi 0.03700 14.34 6 5 6 11 betar_dot_Psi 0.02600 10.08 10 6 7 8 m_XC_cal_potential 0.02400 9.30 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.04 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.00800 3.10 6 9 10 22 m_CD_softpart 0.00800 3.10 1 10 Total cputime of ( 12163 )-th iteration 0.25800 / 2636.428 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 12164 330 1 2 ---- TOTAL ENERGY FOR 12164 -TH ITER= -76.098966628397 edel = -0.259622D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.768989817063 HA= 273.341633583679 XC= -24.266698311416 LO= -558.281387213345 NL= 20.774646758181 EW= 179.563848737441 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12165 330 1 3 ---- TOTAL ENERGY FOR 12165 -TH ITER= -77.747650605437 edel = -0.164868D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.657118172359 HA= 273.138259230226 XC= -24.378711515746 LO= -557.325598130287 NL= 19.597432900569 EW= 179.563848737441 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12166 330 1 4 ---- TOTAL ENERGY FOR 12166 -TH ITER= -78.194441529704 edel = -0.446791D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.192298297733 HA= 269.734729755638 XC= -24.266482334361 LO= -553.288899363417 NL= 18.870063377263 EW= 179.563848737441 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12167 330 1 5 ---- TOTAL ENERGY FOR 12167 -TH ITER= -78.443244814256 edel = -0.248803D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.342070765899 HA= 265.405055764451 XC= -23.964383658012 LO= -547.433114582389 NL= 17.643278158354 EW= 179.563848737441 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines (12167) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06400 23.97 6 1 2 17 decide_correction_vector 0.05800 21.72 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 16.48 54 3 4 15 m_ES_Vnonlocal_W 0.04000 14.98 8 4 5 20 prepare_Hloc_phi 0.03800 14.23 6 5 6 11 betar_dot_Psi 0.02900 10.86 10 6 7 8 m_XC_cal_potential 0.02300 8.61 2 7 8 16 evolve_WFs_in_subspace 0.01300 4.87 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01000 3.75 6 9 10 22 m_CD_softpart 0.00800 3.00 1 10 Total cputime of ( 12167 )-th iteration 0.26700 / 2637.471 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 12168 330 1 6 ---- TOTAL ENERGY FOR 12168 -TH ITER= -78.477294937903 edel = -0.340501D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.325698324720 HA= 264.535451377646 XC= -23.956677039735 LO= -546.536354092393 NL= 17.590737754418 EW= 179.563848737441 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines (12168) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05900 22.87 6 1 2 17 decide_correction_vector 0.05400 20.93 6 2 3 15 m_ES_Vnonlocal_W 0.04200 16.28 8 3 4 13 m_ES_WF_in_Rspace(1) 0.04000 15.50 54 4 5 20 prepare_Hloc_phi 0.03800 14.73 6 5 6 11 betar_dot_Psi 0.02800 10.85 10 6 7 8 m_XC_cal_potential 0.02400 9.30 2 7 8 16 evolve_WFs_in_subspace 0.01300 5.04 2 8 9 22 m_CD_softpart 0.00800 3.10 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.71 6 10 Total cputime of ( 12168 )-th iteration 0.25800 / 2637.729 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 12169 330 1 7 ---- TOTAL ENERGY FOR 12169 -TH ITER= -78.517926327661 edel = -0.406314D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.303650291999 HA= 263.055338312087 XC= -23.948325250881 LO= -544.973095133279 NL= 17.480656714971 EW= 179.563848737441 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12170 330 1 8 ---- TOTAL ENERGY FOR 12170 -TH ITER= -78.527475553490 edel = -0.954923D-02 : SOLVER = SUBMAT + PKOSUGI KI= 30.287171950037 HA= 262.656011441571 XC= -23.942051415564 LO= -544.556580246836 NL= 17.464123979860 EW= 179.563848737441 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12171 330 1 9 ---- TOTAL ENERGY FOR 12171 -TH ITER= -78.555680228234 edel = -0.282047D-01 : SOLVER = SUBMAT + RMM3 KI= 30.220619156987 HA= 261.234118378940 XC= -23.916898860114 LO= -543.109512049663 NL= 17.452144408175 EW= 179.563848737441 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1156, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines (12171) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03800 24.20 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03100 19.75 36 2 3 11 betar_dot_Psi 0.02800 17.83 10 3 4 8 m_XC_cal_potential 0.02400 15.29 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.28 2 5 6 22 m_CD_softpart 0.00700 4.46 1 6 7 12 energy_eigen_values 0.00600 3.82 2 7 8 10 modified_gram_schmidt 0.00300 1.91 2 8 9 23 m_CD_hardpart 0.00100 0.64 1 9 Total cputime of ( 12171 )-th iteration 0.15700 / 2638.403 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 12172 330 1 10 ---- TOTAL ENERGY FOR 12172 -TH ITER= -78.576497595651 edel = -0.208174D-01 : SOLVER = SUBMAT + RMM3 KI= 30.156448883532 HA= 259.589582514951 XC= -23.893222216303 LO= -541.414280194659 NL= 17.421124679387 EW= 179.563848737441 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2425, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 12173 330 1 11 ---- TOTAL ENERGY FOR 12173 -TH ITER= -78.598966737642 edel = -0.224691D-01 : SOLVER = SUBMAT + RMM3 KI= 30.102482221809 HA= 257.451399997678 XC= -23.872624650713 LO= -539.226246606705 NL= 17.382173562848 EW= 179.563848737441 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3832, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 12174 330 1 12 ---- TOTAL ENERGY FOR 12174 -TH ITER= -78.601876300458 edel = -0.290956D-02 : SOLVER = SUBMAT + RMM3 KI= 30.078543444602 HA= 255.824153143912 XC= -23.864025066656 LO= -537.581006836123 NL= 17.376610276366 EW= 179.563848737441 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2711, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 12175 330 1 13 ---- TOTAL ENERGY FOR 12175 -TH ITER= -78.603452432596 edel = -0.157613D-02 : SOLVER = SUBMAT + RMM3 KI= 30.091253664452 HA= 256.427029806649 XC= -23.868256810674 LO= -538.212624785765 NL= 17.395296955301 EW= 179.563848737441 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2668, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 12176 330 1 14 ---- TOTAL ENERGY FOR 12176 -TH ITER= -78.603067077475 edel = 0.385355D-03 : SOLVER = SUBMAT + RMM3 KI= 30.085813985829 HA= 256.732295487081 XC= -23.864536031014 LO= -538.514367078266 NL= 17.393877821454 EW= 179.563848737441 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1837, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 12177 330 1 15 ---- TOTAL ENERGY FOR 12177 -TH ITER= -78.604590139252 edel = -0.152306D-02 : SOLVER = SUBMAT + RMM3 KI= 30.069750531311 HA= 256.273895167309 XC= -23.859128412604 LO= -538.039939574216 NL= 17.386983411506 EW= 179.563848737441 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1899, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 12178 330 1 16 ---- TOTAL ENERGY FOR 12178 -TH ITER= -78.605077975924 edel = -0.487837D-03 : SOLVER = SUBMAT + RMM3 KI= 30.054601581633 HA= 255.904584789154 XC= -23.853143351999 LO= -537.650907233276 NL= 17.375937501123 EW= 179.563848737441 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12179 330 1 17 ---- TOTAL ENERGY FOR 12179 -TH ITER= -78.605078748079 edel = -0.772155D-06 : SOLVER = SUBMAT + RMM3 KI= 30.049536308453 HA= 255.952251426202 XC= -23.851656130839 LO= -537.691800654804 NL= 17.372741565469 EW= 179.563848737441 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12180 330 1 18 ---- TOTAL ENERGY FOR 12180 -TH ITER= -78.605177278377 edel = -0.985303D-04 : SOLVER = SUBMAT + RMM3 KI= 30.042753591685 HA= 255.770854844423 XC= -23.849180066210 LO= -537.502568126257 NL= 17.369113740540 EW= 179.563848737441 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12181 330 1 19 ---- TOTAL ENERGY FOR 12181 -TH ITER= -78.605193273621 edel = -0.159952D-04 : SOLVER = SUBMAT + RMM3 KI= 30.044226141264 HA= 255.770745109064 XC= -23.849797722089 LO= -537.504868912653 NL= 17.370653373352 EW= 179.563848737441 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12182 330 1 20 ---- TOTAL ENERGY FOR 12182 -TH ITER= -78.605199991371 edel = -0.671775D-05 : SOLVER = SUBMAT + RMM3 KI= 30.043412577868 HA= 255.715750367012 XC= -23.849416983069 LO= -537.449313095244 NL= 17.370518404620 EW= 179.563848737441 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12183 330 1 21 ---- TOTAL ENERGY FOR 12183 -TH ITER= -78.605201409167 edel = -0.141780D-05 : SOLVER = SUBMAT + RMM3 KI= 30.042897059805 HA= 255.704959983423 XC= -23.849236536508 LO= -537.437865171260 NL= 17.370194517931 EW= 179.563848737441 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12184 330 1 22 ---- TOTAL ENERGY FOR 12184 -TH ITER= -78.605204107295 edel = -0.269813D-05 : SOLVER = SUBMAT + RMM3 KI= 30.043133968935 HA= 255.719441877108 XC= -23.849320207705 LO= -537.452692712513 NL= 17.370384229439 EW= 179.563848737441 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12185 330 1 23 ---- TOTAL ENERGY FOR 12185 -TH ITER= -78.605204933989 edel = -0.826694D-06 : SOLVER = SUBMAT + RMM3 KI= 30.043095960466 HA= 255.721477749220 XC= -23.849303320790 LO= -537.454673200707 NL= 17.370349140379 EW= 179.563848737441 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12186 330 1 24 ---- TOTAL ENERGY FOR 12186 -TH ITER= -78.605205839498 edel = -0.905509D-06 : SOLVER = SUBMAT + RMM3 KI= 30.043142453950 HA= 255.736422119968 XC= -23.849323350923 LO= -537.469657140368 NL= 17.370361340433 EW= 179.563848737441 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12187 330 1 25 ---- TOTAL ENERGY FOR 12187 -TH ITER= -78.605205997587 edel = -0.158089D-06 : SOLVER = SUBMAT + RMM3 KI= 30.043156525756 HA= 255.740447658530 XC= -23.849326984571 LO= -537.473709450856 NL= 17.370377516113 EW= 179.563848737441 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12188 330 1 26 ---- TOTAL ENERGY FOR 12188 -TH ITER= -78.605206122773 edel = -0.125185D-06 : SOLVER = SUBMAT + RMM3 KI= 30.043128530721 HA= 255.738844899373 XC= -23.849312867875 LO= -537.472086570317 NL= 17.370371147885 EW= 179.563848737441 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12189 330 1 27 ---- TOTAL ENERGY FOR 12189 -TH ITER= -78.605206198670 edel = -0.758967D-07 : SOLVER = SUBMAT + RMM3 KI= 30.043112624482 HA= 255.737824320486 XC= -23.849306314760 LO= -537.471044343310 NL= 17.370358776993 EW= 179.563848737441 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12190 330 1 28 ---- TOTAL ENERGY FOR 12190 -TH ITER= -78.605206248279 edel = -0.496092D-07 : SOLVER = SUBMAT + RMM3 KI= 30.043101738812 HA= 255.735821138629 XC= -23.849301315937 LO= -537.469024831353 NL= 17.370348284130 EW= 179.563848737441 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12191 330 1 29 ---- TOTAL ENERGY FOR 12191 -TH ITER= -78.605206267922 edel = -0.196431D-07 : SOLVER = SUBMAT + RMM3 KI= 30.043084605769 HA= 255.734847840308 XC= -23.849294424153 LO= -537.468031798927 NL= 17.370338771640 EW= 179.563848737441 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12192 330 1 30 ---- TOTAL ENERGY FOR 12192 -TH ITER= -78.605206279460 edel = -0.115382D-07 : SOLVER = SUBMAT + RMM3 KI= 30.043084348777 HA= 255.735086044054 XC= -23.849293915219 LO= -537.468267454901 NL= 17.370335960387 EW= 179.563848737441 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12193 330 1 31 ---- TOTAL ENERGY FOR 12193 -TH ITER= -78.605206286209 edel = -0.674872D-08 : SOLVER = SUBMAT + RMM3 KI= 30.043083995908 HA= 255.735295939339 XC= -23.849293486887 LO= -537.468476766792 NL= 17.370335294781 EW= 179.563848737441 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12194 330 1 32 ---- TOTAL ENERGY FOR 12194 -TH ITER= -78.605206289889 edel = -0.368007D-08 : SOLVER = SUBMAT + RMM3 KI= 30.043085859828 HA= 255.735393557576 XC= -23.849293900511 LO= -537.468575147303 NL= 17.370334603080 EW= 179.563848737441 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12195 330 1 33 ---- TOTAL ENERGY FOR 12195 -TH ITER= -78.605206292119 edel = -0.223028D-08 : SOLVER = SUBMAT + RMM3 KI= 30.043087868811 HA= 255.735781293201 XC= -23.849294504216 LO= -537.468963763085 NL= 17.370334075727 EW= 179.563848737441 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12196 330 1 34 ---- TOTAL ENERGY FOR 12196 -TH ITER= -78.605206293341 edel = -0.122147D-08 : SOLVER = SUBMAT + RMM3 KI= 30.043086487035 HA= 255.735625545263 XC= -23.849293732681 LO= -537.468806029132 NL= 17.370332698734 EW= 179.563848737441 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.1221D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 12196 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.291163 5.404162 12.030457 0.000221 0.000000 0.000944 0.000970 !forc 2 11 9.883359 1.801387 32.453655 -0.000221 0.000000 -0.000944 0.000970 !forc 3 2 8.411507 5.404162 10.618719 -0.000010 0.000000 0.000912 0.000912 !forc 4 12 5.763015 1.801387 33.865393 0.000010 0.000000 -0.000912 0.000912 !forc 5 4 10.473582 1.801387 9.120793 -0.000116 0.000000 0.000887 0.000894 !forc 6 14 3.700941 5.404162 35.363319 0.000116 0.000000 -0.000887 0.000894 !forc 7 13 10.365799 5.404162 35.189069 0.000029 0.000000 -0.000760 0.000761 !forc 8 3 3.808724 1.801387 9.295043 -0.000029 0.000000 0.000760 0.000761 !forc 9 5 0.061904 1.801387 6.845704 -0.000096 0.000000 0.000672 0.000679 !forc 10 15 -0.132256 5.404162 37.658912 0.000096 0.000000 -0.000672 0.000679 STRESS TENSOR KI 0.0043559731 -0.0000000000 0.0000098795 -0.0000000000 0.0043686882 -0.0000000000 0.0000098795 -0.0000000000 0.0044289424 STRESS TENSOR G1 -0.0004322186 0.0000000000 -0.0000046228 0.0000000000 -0.0004304873 -0.0000000000 -0.0000046228 -0.0000000000 -0.0004426601 STRESS TENSOR G2 0.0003062882 -0.0000000000 0.0000030637 -0.0000000000 0.0003061935 0.0000000000 0.0000030637 0.0000000000 0.0003125875 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014735533 0.0000000000 0.0000000000 0.0000000000 -0.0014735533 -0.0000000000 0.0000000000 -0.0000000000 -0.0014735533 STRESS TENSOR XC -0.0015994836 0.0000000000 -0.0000015591 0.0000000000 -0.0015978471 -0.0000000000 -0.0000015591 -0.0000000000 -0.0016036259 STRESS TENSOR LO -0.1131146072 0.0000000000 0.0010377356 0.0000000000 -0.1150893725 -0.0000000000 0.0010377356 -0.0000000000 0.1085854058 STRESS TENSOR HA 0.0544318338 -0.0000000000 -0.0003330460 -0.0000000000 0.0552569867 0.0000000000 -0.0003330460 0.0000000000 -0.0537051468 STRESS TENSOR NL 0.0053337727 -0.0000000000 -0.0000537738 -0.0000000000 0.0053369065 -0.0000000000 -0.0000537738 -0.0000000000 0.0053015142 STRESS TENSOR EW 0.0505927689 -0.0000000000 -0.0006586914 -0.0000000000 0.0517234086 0.0000000000 -0.0006586914 0.0000000000 -0.0630074380 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000002577 0.0000000000 0.0000005447 0.0000000000 -0.0000012295 0.0000000000 0.0000005447 0.0000000000 -0.0000003483 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000002577 0.0000000000 0.0000005447 0.0000000000 -0.0000012295 0.0000000000 0.0000005447 0.0000000000 -0.0000003483 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.29116324 5.40416221 12.03045696 0.3025783 0.7500000 0.2704587 !ion 2 8.41150739 5.40416221 10.61871916 0.5916734 0.7500000 0.2388707 !ion 3 3.80872389 1.80138740 9.29504270 0.2684071 0.2500000 0.2089794 !ion 4 10.47358167 1.80138740 9.12079287 0.7362665 0.2500000 0.2052796 !ion 5 0.06190425 1.80138740 6.84570410 0.0051054 0.2500000 0.1538224 !ion 6 6.98992364 1.80138740 6.17314736 0.4913836 0.2500000 0.1389344 !ion 7 -0.00032109 5.40416221 4.20160841 0.0004437 0.7500000 0.0944086 !ion 8 7.13456820 5.40416221 3.60114347 0.5012524 0.7500000 0.0811471 !ion 9 3.37114669 5.40416221 1.29126571 0.2368007 0.7500000 0.0291233 !ion 10 10.88382997 5.40416221 1.27945888 0.7641961 0.7500000 0.0291010 !ion 11 9.88335932 1.80138740 32.45365514 0.6974217 0.2500000 0.7295413 !ion 12 5.76301517 1.80138740 33.86539294 0.4083266 0.2500000 0.7611293 !ion 13 10.36579867 5.40416221 35.18906940 0.7315929 0.7500000 0.7910206 !ion 14 3.70094090 5.40416221 35.36331923 0.2637335 0.7500000 0.7947204 !ion 15 -0.13225555 5.40416221 37.65891157 -0.0051054 0.7500000 0.8461776 !ion 16 7.18459893 5.40416221 38.31096474 0.5086164 0.7500000 0.8610656 !ion 17 -0.07003021 1.80138740 40.30300725 -0.0004437 0.2500000 0.9055914 !ion 18 7.03995437 1.80138740 40.88296862 0.4987476 0.2500000 0.9188529 !ion 19 10.80337588 1.80138740 43.19284639 0.7631993 0.2500000 0.9708767 !ion 20 3.29069259 1.80138740 43.20465322 0.2358039 0.2500000 0.9708990 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.06140332 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.013327 0.024176 0.031245 0.078454 0.089875 0.106275 ik = 2 0.037236 0.050136 0.056746 0.106046 0.107332 0.137725 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.08400 3 1 2 15 m_ES_Vnonlocal_W 0.03800 8 2 3 13 m_ES_WF_in_Rspace(1) 0.03000 36 3 4 11 betar_dot_Psi 0.03000 10 4 5 26 m_Force_term_drv_of_flmt 0.01500 1 5 6 16 evolve_WFs_in_subspace 0.01300 2 6 7 22 m_CD_softpart 0.00700 1 7 8 12 energy_eigen_values 0.00500 2 8 9 10 modified_gram_schmidt 0.00400 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 23 m_CD_hardpart 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.302578 0.750000 0.270459 4.2912 5.4042 12.0305 1 1 1 !** 2 0.591673 0.750000 0.238871 8.4115 5.4042 10.6187 1 1 1 !** 3 0.268407 0.250000 0.208979 3.8087 1.8014 9.2950 1 1 1 !** 4 0.736266 0.250000 0.205280 10.4736 1.8014 9.1208 1 1 1 !** 5 0.005105 0.250000 0.153822 0.0619 1.8014 6.8457 1 1 1 !** 6 0.491384 0.250000 0.138934 6.9899 1.8014 6.1731 1 1 1 !** 7 0.000444 0.750000 0.094409 -0.0003 5.4042 4.2016 1 1 1 !** 8 0.501252 0.750000 0.081147 7.1346 5.4042 3.6011 1 1 1 !** 9 0.236801 0.750000 0.029123 3.3711 5.4042 1.2913 1 1 1 !** 10 0.764196 0.750000 0.029101 10.8838 5.4042 1.2795 1 1 1 !** 11 0.697422 0.250000 0.729541 9.8834 1.8014 32.4537 1 1 1 !** 12 0.408327 0.250000 0.761129 5.7630 1.8014 33.8654 1 1 1 !** 13 0.731593 0.750000 0.791021 10.3658 5.4042 35.1891 1 1 1 !** 14 0.263734 0.750000 0.794720 3.7009 5.4042 35.3633 1 1 1 !** 15 -0.005105 0.750000 0.846178 -0.1323 5.4042 37.6589 1 1 1 !** 16 0.508616 0.750000 0.861066 7.1846 5.4042 38.3110 1 1 1 !** 17 -0.000444 0.250000 0.905591 -0.0700 1.8014 40.3030 1 1 1 !** 18 0.498748 0.250000 0.918853 7.0400 1.8014 40.8830 1 1 1 !** 19 0.763199 0.250000 0.970877 10.8034 1.8014 43.1928 1 1 1 !** 20 0.235804 0.250000 0.970899 3.2907 1.8014 43.2047 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2448738671 -0.0000000000 -0.0205035635 b_vector -0.0000000000 7.2055496115 -0.0000000000 c_vector -0.0703513034 0.0000000000 44.5046156608 -- stress tensor obtained from iteration_unit_cell 330 -- 0.0000002577 0.0000000000 0.0000005447 0.0000000000 -0.0000012295 0.0000000000 0.0000005447 0.0000000000 -0.0000003483 -- current cps and pos -- 4.2911632435 5.4041622086 12.0304569604 0.3025783455 0.7500000000 0.2704587090 8.4115073923 5.4041622086 10.6187191622 0.5916733513 0.7500000000 0.2388707422 3.8087238932 1.8013874029 9.2950426967 0.2684071406 0.2500000000 0.2089793578 10.4735816664 1.8013874029 9.1207928681 0.7362664949 0.2500000000 0.2052795832 0.0619042480 1.8013874029 6.8457040951 0.0051054055 0.2500000000 0.1538224445 6.9899236386 1.8013874029 6.1731473562 0.4913836318 0.2500000000 0.1389344089 -0.0003210908 5.4041622086 4.2016084142 0.0004437158 0.7500000000 0.0944085787 7.1345681963 5.4041622086 3.6011434735 0.5012523851 0.7500000000 0.0811471098 3.3711466871 5.4041622086 1.2912657056 0.2368006611 0.7500000000 0.0291232930 10.8838299698 5.4041622086 1.2794588810 0.7641961145 0.7500000000 0.0291009731 9.8833593202 1.8013874029 32.4536551369 0.6974216545 0.2500000000 0.7295412910 5.7630151714 1.8013874029 33.8653929351 0.4083266487 0.2500000000 0.7611292578 10.3657986705 5.4041622086 35.1890694006 0.7315928594 0.7500000000 0.7910206422 3.7009408973 5.4041622086 35.3633192293 0.2637335051 0.7500000000 0.7947204168 -0.1322555515 5.4041622086 37.6589115657 -0.0051054055 0.7500000000 0.8461775555 7.1845989251 5.4041622086 38.3109647411 0.5086163682 0.7500000000 0.8610655911 -0.0700302126 1.8013874029 40.3030072466 -0.0004437158 0.2500000000 0.9055914213 7.0399543674 1.8013874029 40.8829686238 0.4987476149 0.2500000000 0.9188528902 10.8033758766 1.8013874029 43.1928463918 0.7631993389 0.2500000000 0.9708767070 3.2906925939 1.8013874029 43.2046532163 0.2358038855 0.2500000000 0.9708990269 -- max. stress : 0.0000012295 -- -- force acting on the unit cell -- a_vector 0.0000036601 0.0000000000 0.0000077667 b_vector -0.0000000000 -0.0000088590 0.0000000000 c_vector 0.0000242248 -0.0000000000 -0.0000155406 !** WARNING dx dot dg is negative for history 3 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0001907955 -0.0000000000 0.0001429343 b_vector -0.0000000000 -0.0000483511 -0.0000000000 c_vector 0.0004426054 0.0000000000 -0.0020254176 max: 0.0020254176 -- new lattice -- a_vector 14.2450646626 -0.0000000000 -0.0203606292 b_vector -0.0000000000 7.2055012604 -0.0000000000 c_vector -0.0699086980 0.0000000000 44.5025902432 -- new cps and pos -- 4.2913406806 5.4041259453 12.0299524174 0.3025783455 0.7500000000 0.2704587090 8.4117260064 5.4041259453 10.6183199196 0.5916733513 0.7500000000 0.2388707422 3.8088675995 1.8013753151 9.2946577908 0.2684071406 0.2500000000 0.2089793578 10.4738130006 1.8013753151 9.1204823289 0.7362664949 0.2500000000 0.2052795832 0.0619733048 1.8013753151 6.8453932702 0.0051054055 0.2500000000 0.1538224445 6.9900788855 1.8013753151 6.1729361916 0.4913836318 0.2500000000 0.1389344089 -0.0002792204 5.4041259453 4.2014172609 0.0004437158 0.7500000000 0.0944085787 7.1346997491 5.4041259453 3.6010507629 0.5012523851 0.7500000000 0.0811471098 3.3712047577 5.4041259453 1.2912405657 0.2368006611 0.7500000000 0.0291232930 10.8839886552 5.4041259453 1.2795091692 0.7641961145 0.7500000000 0.0291009731 9.8838152840 1.8013753151 32.4522771966 0.6974216545 0.2500000000 0.7295412910 5.7634299583 1.8013753151 33.8639096944 0.4083266487 0.2500000000 0.7611292578 10.3662883652 5.4041259453 35.1875718232 0.7315928594 0.7500000000 0.7910206422 3.7013429641 5.4041259453 35.3617472851 0.2637335051 0.7500000000 0.7947204168 -0.1318820028 5.4041259453 37.6571969730 -0.0051054055 0.7500000000 0.8461775555 7.1850770791 5.4041259453 38.3092934224 0.5086163682 0.7500000000 0.8610655911 -0.0696294776 1.8013753151 40.3011729824 -0.0004437158 0.2500000000 0.9055914213 7.0404562155 1.8013753151 40.8811788512 0.4987476149 0.2500000000 0.9188528902 10.8039512069 1.8013753151 43.1909890483 0.7631993389 0.2500000000 0.9708767070 3.2911673094 1.8013753151 43.2027204448 0.2358038855 0.2500000000 0.9708990269 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4411 0.0000 0.0002 14.2451 -0.0000 -0.0699 0.0000 0.8720 0.0000 -0.0000 7.2055 0.0000 0.0007 -0.0000 0.1412 -0.0204 -0.0000 44.5026 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.24508 a2= 7.20550 a3= 44.50265 a.u. a = 90.00000 b = 90.17190 g = 90.00000 deg. axis angle 19.67082 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4411 0.0000 0.0002 14.2451 -0.0000 -0.0699 0.0000 0.8720 0.0000 -0.0000 7.2055 0.0000 0.0007 -0.0000 0.1412 -0.0204 -0.0000 44.5026 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.291340681 5.404125945 12.029952417 0.000000000 2 8.411726006 5.404125945 10.618319920 0.000000000 3 3.808867599 1.801375315 9.294657791 0.000000000 4 10.473813001 1.801375315 9.120482329 0.000000000 5 0.061973305 1.801375315 6.845393270 0.000000000 6 6.990078886 1.801375315 6.172936192 0.000000000 7 -0.000279220 5.404125945 4.201417261 0.000000000 8 7.134699749 5.404125945 3.601050763 0.000000000 9 3.371204758 5.404125945 1.291240566 0.000000000 10 10.883988655 5.404125945 1.279509169 0.000000000 11 9.883815284 1.801375315 32.452277197 0.000000000 12 5.763429958 1.801375315 33.863909694 0.000000000 13 10.366288365 5.404125945 35.187571823 0.000000000 14 3.701342964 5.404125945 35.361747285 0.000000000 15 -0.131882003 5.404125945 37.657196973 0.000000000 16 7.185077079 5.404125945 38.309293422 0.000000000 17 -0.069629478 1.801375315 40.301172982 0.000000000 18 7.040456216 1.801375315 40.881178851 0.000000000 19 10.803951207 1.801375315 43.190989048 0.000000000 20 3.291167309 1.801375315 43.202720445 0.000000000 === Symmetrized internal coordinates === 1 0.302578345 0.750000000 0.270458709 2 0.591673351 0.750000000 0.238870742 3 0.268407141 0.250000000 0.208979358 4 0.736266495 0.250000000 0.205279583 5 0.005105406 0.250000000 0.153822445 6 0.491383632 0.250000000 0.138934409 7 0.000443716 0.750000000 0.094408579 8 0.501252385 0.750000000 0.081147110 9 0.236800661 0.750000000 0.029123293 10 0.764196115 0.750000000 0.029100973 11 0.697421655 0.250000000 0.729541291 12 0.408326649 0.250000000 0.761129258 13 0.731592859 0.750000000 0.791020642 14 0.263733505 0.750000000 0.794720417 15 -0.005105406 0.750000000 0.846177555 16 0.508616368 0.750000000 0.861065591 17 -0.000443716 0.250000000 0.905591421 18 0.498747615 0.250000000 0.918852890 19 0.763199339 0.250000000 0.970876707 20 0.235803885 0.250000000 0.970899027 === Lattice parameters === a ,b ,c = 14.24507921 7.20550126 44.50264515 Bohr alpha,beta,gamma = 90.00000000 90.17189876 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 3.6028 0.0000 1.0000 0.0000 0.5000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 3.6028 -0.0000 -1.0000 -0.0000 0.5000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 57 KNXP,KNYP,KNZP = 19 10 57 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 57 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 4957 39469 39469 !pwBS kgp_reduced = 39469 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 39469 !kgp = 39469 !kgp_reduced = 39469 !|| ista_kngp, iend_kngp = 1, 1974, mp_kngp = 1974, kngp = 39469 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 768 n_rGpv = 19 10 57 mmdim = 38 20 114 !pwBS: g_list size = 38 20 114 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 277105664 268801024 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 241312576 268828480 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3270 0.0704 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1090 0.0704 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 4960 4960 6129 !# JJT(=sum(iba)) = 9878 MEAN GRV = 3.99939149 !# pwbs kg_gamma = 0 ! iba( 1) = 4918, nbase( 4918, 1) = 6129 ! iba( 2) = 4960, nbase( 4960, 2) = 5595 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 1974, mp_kgpm = 1974, kgpm = 39469 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4918 <> !|| ik = 2 iba( 2) = 4960 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002090243301 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2090243301D-02 alf = 2.166667 aamin = 13.000000 ! kg = 39469 newldg = 13127 Ewald sum = 0.179549301151D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.83600 1 1 2 8 m_XC_cal_potential 0.09600 4 2 3 15 m_ES_Vnonlocal_W 0.03800 8 3 4 13 m_ES_WF_in_Rspace(1) 0.03600 42 4 5 11 betar_dot_Psi 0.03400 12 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01500 1 7 8 16 evolve_WFs_in_subspace 0.01300 2 8 9 4 m_PP_local_part 0.01300 1 9 10 12 energy_eigen_values 0.01100 4 10 11 10 modified_gram_schmidt 0.00800 4 11 12 22 m_CD_softpart 0.00700 1 12 13 25 m_CD_mix_pulay 0.00100 1 13 14 23 m_CD_hardpart 0.00100 1 14 15 30 m_CD_wd_chgq 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 12197 331 1 1 ---- TOTAL ENERGY FOR 12197 -TH ITER= -50.142664364484 edel = 0.284625D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.030653729351 HA= 198.805397134842 XC= -22.035609410357 LO= -475.155625866192 NL= 17.663218896502 EW= 179.549301151371 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 702, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines (12197) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06400 24.81 6 1 2 17 decide_correction_vector 0.05500 21.32 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04200 16.28 54 3 4 20 prepare_Hloc_phi 0.03700 14.34 6 4 5 15 m_ES_Vnonlocal_W 0.03600 13.95 8 5 6 8 m_XC_cal_potential 0.02400 9.30 2 6 7 11 betar_dot_Psi 0.02000 7.75 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.81 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.65 6 9 10 22 m_CD_softpart 0.00700 2.71 1 10 Total cputime of ( 12197 )-th iteration 0.25800 / 2643.653 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 12198 331 1 2 ---- TOTAL ENERGY FOR 12198 -TH ITER= -76.082275319147 edel = -0.259396D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.775487013289 HA= 273.483967079005 XC= -24.268458593434 LO= -558.406725812039 NL= 20.784153842660 EW= 179.549301151371 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12199 331 1 3 ---- TOTAL ENERGY FOR 12199 -TH ITER= -77.766409415255 edel = -0.168413D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.653007847536 HA= 272.654149978855 XC= -24.374395446291 LO= -556.847193617304 NL= 19.598720670578 EW= 179.549301151371 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12200 331 1 4 ---- TOTAL ENERGY FOR 12200 -TH ITER= -78.194384272815 edel = -0.427975D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.191770424215 HA= 269.645898681174 XC= -24.265188552734 LO= -553.185534704452 NL= 18.869368727612 EW= 179.549301151371 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12201 331 1 5 ---- TOTAL ENERGY FOR 12201 -TH ITER= -78.443156334599 edel = -0.248772D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.336426887276 HA= 265.373665270265 XC= -23.962343169738 LO= -547.377374781657 NL= 17.637168307885 EW= 179.549301151371 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12202 331 1 6 ---- TOTAL ENERGY FOR 12202 -TH ITER= -78.477941388276 edel = -0.347851D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.327480915987 HA= 264.502542555092 XC= -23.957370706576 LO= -546.493329799708 NL= 17.593434495558 EW= 179.549301151371 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12203 331 1 7 ---- TOTAL ENERGY FOR 12203 -TH ITER= -78.519388535723 edel = -0.414471D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.302081618163 HA= 262.983965511798 XC= -23.947839427502 LO= -544.887603120497 NL= 17.480705730944 EW= 179.549301151371 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12204 331 1 8 ---- TOTAL ENERGY FOR 12204 -TH ITER= -78.526303544708 edel = -0.691501D-02 : SOLVER = SUBMAT + PKOSUGI KI= 30.293190266389 HA= 262.693041607594 XC= -23.944196422512 LO= -544.587984912839 NL= 17.470344765289 EW= 179.549301151371 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12205 331 1 9 ---- TOTAL ENERGY FOR 12205 -TH ITER= -78.537022442772 edel = -0.107189D-01 : SOLVER = SUBMAT + RMM3 KI= 30.256004804702 HA= 262.228837185093 XC= -23.929893848515 LO= -544.109050164783 NL= 17.467778429360 EW= 179.549301151371 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 837, (node 0) = 0 << CPU Time Consumption -- TOP 8 Subroutines (12205) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 20.89 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03000 18.99 36 2 3 8 m_XC_cal_potential 0.02300 14.56 2 3 4 11 betar_dot_Psi 0.02100 13.29 10 4 5 10 modified_gram_schmidt 0.01500 9.49 2 5 6 16 evolve_WFs_in_subspace 0.01500 9.49 2 6 7 22 m_CD_softpart 0.00700 4.43 1 7 8 12 energy_eigen_values 0.00600 3.80 2 8 Total cputime of ( 12205 )-th iteration 0.15800 / 2645.620 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 12206 331 1 10 ---- TOTAL ENERGY FOR 12206 -TH ITER= -78.558768220855 edel = -0.217458D-01 : SOLVER = SUBMAT + RMM3 KI= 30.169958107287 HA= 260.633476810525 XC= -23.897665236869 LO= -542.439830601935 NL= 17.425991548767 EW= 179.549301151371 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2912, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 12207 331 1 11 ---- TOTAL ENERGY FOR 12207 -TH ITER= -78.590539798185 edel = -0.317716D-01 : SOLVER = SUBMAT + RMM3 KI= 30.111265054451 HA= 258.373043905976 XC= -23.875859946135 LO= -540.142769822514 NL= 17.394479858666 EW= 179.549301151371 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4070, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 12208 331 1 12 ---- TOTAL ENERGY FOR 12208 -TH ITER= -78.603248224895 edel = -0.127084D-01 : SOLVER = SUBMAT + RMM3 KI= 30.083952061372 HA= 256.122867306151 XC= -23.865488672032 LO= -537.881952234815 NL= 17.388072163059 EW= 179.549301151371 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3282, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 12209 331 1 13 ---- TOTAL ENERGY FOR 12209 -TH ITER= -78.601360671502 edel = 0.188755D-02 : SOLVER = SUBMAT + RMM3 KI= 30.088202189790 HA= 255.377896473196 XC= -23.865639129784 LO= -537.150706953298 NL= 17.399585597222 EW= 179.549301151371 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3447, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 12210 331 1 14 ---- TOTAL ENERGY FOR 12210 -TH ITER= -78.598781294810 edel = 0.257938D-02 : SOLVER = SUBMAT + RMM3 KI= 30.069992841600 HA= 254.798884067000 XC= -23.859092737841 LO= -536.542298202946 NL= 17.384431586005 EW= 179.549301151371 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1945, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 12211 331 1 15 ---- TOTAL ENERGY FOR 12211 -TH ITER= -78.603797453029 edel = -0.501616D-02 : SOLVER = SUBMAT + RMM3 KI= 30.066952161782 HA= 255.469387947886 XC= -23.857634449304 LO= -537.217051393376 NL= 17.385247128613 EW= 179.549301151371 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 643, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 12212 331 1 16 ---- TOTAL ENERGY FOR 12212 -TH ITER= -78.605075929081 edel = -0.127848D-02 : SOLVER = SUBMAT + RMM3 KI= 30.053627860767 HA= 255.822630580003 XC= -23.852821864162 LO= -537.550843085323 NL= 17.373029428263 EW= 179.549301151371 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12213 331 1 17 ---- TOTAL ENERGY FOR 12213 -TH ITER= -78.605151519410 edel = -0.755903D-04 : SOLVER = SUBMAT + RMM3 KI= 30.045360894117 HA= 255.802502115250 XC= -23.850267335652 LO= -537.522335812332 NL= 17.370287467836 EW= 179.549301151371 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12214 331 1 18 ---- TOTAL ENERGY FOR 12214 -TH ITER= -78.605034671325 edel = 0.116848D-03 : SOLVER = SUBMAT + RMM3 KI= 30.044993356689 HA= 255.923718900026 XC= -23.850031711138 LO= -537.643743951142 NL= 17.370727582869 EW= 179.549301151371 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12215 331 1 19 ---- TOTAL ENERGY FOR 12215 -TH ITER= -78.605156071986 edel = -0.121401D-03 : SOLVER = SUBMAT + RMM3 KI= 30.044460052323 HA= 255.835678023789 XC= -23.849824347816 LO= -537.555433586301 NL= 17.370662634648 EW= 179.549301151371 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12216 331 1 20 ---- TOTAL ENERGY FOR 12216 -TH ITER= -78.605194666544 edel = -0.385946D-04 : SOLVER = SUBMAT + RMM3 KI= 30.044657105740 HA= 255.783360926428 XC= -23.849945373799 LO= -537.503347498523 NL= 17.370779022239 EW= 179.549301151371 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12217 331 1 21 ---- TOTAL ENERGY FOR 12217 -TH ITER= -78.605204277197 edel = -0.961065D-05 : SOLVER = SUBMAT + RMM3 KI= 30.044258280000 HA= 255.726989496064 XC= -23.849761462648 LO= -537.446557491762 NL= 17.370565749778 EW= 179.549301151371 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines (12217) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03100 18.45 8 1 2 8 m_XC_cal_potential 0.03000 17.86 2 2 3 13 m_ES_WF_in_Rspace(1) 0.02500 14.88 36 3 4 11 betar_dot_Psi 0.02400 14.29 10 4 5 16 evolve_WFs_in_subspace 0.01500 8.93 2 5 6 10 modified_gram_schmidt 0.01400 8.33 2 6 7 22 m_CD_softpart 0.00700 4.17 1 7 8 12 energy_eigen_values 0.00500 2.98 2 8 9 25 m_CD_mix_pulay 0.00200 1.19 1 9 10 23 m_CD_hardpart 0.00100 0.60 1 10 Total cputime of ( 12217 )-th iteration 0.16800 / 2647.537 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 12218 331 1 22 ---- TOTAL ENERGY FOR 12218 -TH ITER= -78.605204776790 edel = -0.499593D-06 : SOLVER = SUBMAT + RMM3 KI= 30.043830016945 HA= 255.711237542409 XC= -23.849597771610 LO= -537.430382655054 NL= 17.370406939149 EW= 179.549301151371 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines (12218) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03100 19.38 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02500 15.63 36 2 3 8 m_XC_cal_potential 0.02400 15.00 2 3 4 11 betar_dot_Psi 0.02300 14.38 10 4 5 10 modified_gram_schmidt 0.01500 9.38 2 5 6 16 evolve_WFs_in_subspace 0.01500 9.38 2 6 7 22 m_CD_softpart 0.00700 4.38 1 7 8 12 energy_eigen_values 0.00400 2.50 2 8 9 25 m_CD_mix_pulay 0.00100 0.62 1 9 Total cputime of ( 12218 )-th iteration 0.16000 / 2647.697 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 12219 331 1 23 ---- TOTAL ENERGY FOR 12219 -TH ITER= -78.605206031799 edel = -0.125501D-05 : SOLVER = SUBMAT + RMM3 KI= 30.043692174254 HA= 255.722250002134 XC= -23.849538708026 LO= -537.441326476257 NL= 17.370415824727 EW= 179.549301151371 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12220 331 1 24 ---- TOTAL ENERGY FOR 12220 -TH ITER= -78.605206171333 edel = -0.139534D-06 : SOLVER = SUBMAT + RMM3 KI= 30.043538045886 HA= 255.715992901004 XC= -23.849477850704 LO= -537.434936610087 NL= 17.370376191197 EW= 179.549301151371 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12221 331 1 25 ---- TOTAL ENERGY FOR 12221 -TH ITER= -78.605206219690 edel = -0.483567D-07 : SOLVER = SUBMAT + RMM3 KI= 30.043580714492 HA= 255.715726801535 XC= -23.849493304831 LO= -537.434739206012 NL= 17.370417623755 EW= 179.549301151371 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12222 331 1 26 ---- TOTAL ENERGY FOR 12222 -TH ITER= -78.605206395020 edel = -0.175331D-06 : SOLVER = SUBMAT + RMM3 KI= 30.043614090280 HA= 255.722605639224 XC= -23.849506526585 LO= -537.441660055679 NL= 17.370439306370 EW= 179.549301151371 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12223 331 1 27 ---- TOTAL ENERGY FOR 12223 -TH ITER= -78.605206424979 edel = -0.299588D-07 : SOLVER = SUBMAT + RMM3 KI= 30.043577683513 HA= 255.722896880332 XC= -23.849491177961 LO= -537.441915349157 NL= 17.370424386923 EW= 179.549301151371 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12224 331 1 28 ---- TOTAL ENERGY FOR 12224 -TH ITER= -78.605206444039 edel = -0.190596D-07 : SOLVER = SUBMAT + RMM3 KI= 30.043563323184 HA= 255.721923029251 XC= -23.849485116246 LO= -537.440930984047 NL= 17.370422152448 EW= 179.549301151371 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12225 331 1 29 ---- TOTAL ENERGY FOR 12225 -TH ITER= -78.605206446678 edel = -0.263910D-08 : SOLVER = SUBMAT + RMM3 KI= 30.043572460337 HA= 255.721761084817 XC= -23.849488249721 LO= -537.440782760955 NL= 17.370429867474 EW= 179.549301151371 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12226 331 1 30 ---- TOTAL ENERGY FOR 12226 -TH ITER= -78.605206450337 edel = -0.365910D-08 : SOLVER = SUBMAT + RMM3 KI= 30.043568202664 HA= 255.721915394867 XC= -23.849486884477 LO= -537.440929306755 NL= 17.370424991993 EW= 179.549301151371 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12227 331 1 31 ---- TOTAL ENERGY FOR 12227 -TH ITER= -78.605206459457 edel = -0.912058D-08 : SOLVER = SUBMAT + RMM3 KI= 30.043558490588 HA= 255.721383286072 XC= -23.849483022331 LO= -537.440385602432 NL= 17.370419237275 EW= 179.549301151371 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12228 331 1 32 ---- TOTAL ENERGY FOR 12228 -TH ITER= -78.605206460456 edel = -0.998867D-09 : SOLVER = SUBMAT + RMM3 KI= 30.043555165452 HA= 255.721243531383 XC= -23.849481831523 LO= -537.440240833961 NL= 17.370416356822 EW= 179.549301151371 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.9989D-09 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 12228 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.291341 5.404126 12.029952 0.000223 0.000000 0.000952 0.000978 !forc 2 11 9.883815 1.801375 32.452277 -0.000223 0.000000 -0.000952 0.000978 !forc 3 2 8.411726 5.404126 10.618320 -0.000015 0.000000 0.000917 0.000918 !forc 4 12 5.763430 1.801375 33.863910 0.000015 0.000000 -0.000917 0.000918 !forc 5 4 10.473813 1.801375 9.120482 -0.000117 0.000000 0.000892 0.000900 !forc 6 14 3.701343 5.404126 35.361747 0.000117 0.000000 -0.000892 0.000900 !forc 7 13 10.366288 5.404126 35.187572 0.000034 0.000000 -0.000764 0.000765 !forc 8 3 3.808868 1.801375 9.294658 -0.000034 0.000000 0.000764 0.000765 !forc 9 5 0.061973 1.801375 6.845393 -0.000093 0.000000 0.000680 0.000687 !forc 10 15 -0.131882 5.404126 37.657197 0.000093 0.000000 -0.000680 0.000687 STRESS TENSOR KI 0.0043561500 -0.0000000000 0.0000098652 -0.0000000000 0.0043689183 0.0000000000 0.0000098652 0.0000000000 0.0044292511 STRESS TENSOR G1 -0.0004322328 0.0000000000 -0.0000046225 0.0000000000 -0.0004305002 0.0000000000 -0.0000046225 0.0000000000 -0.0004426800 STRESS TENSOR G2 0.0003062986 -0.0000000000 0.0000030636 -0.0000000000 0.0003062029 0.0000000000 0.0000030636 0.0000000000 0.0003126017 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014736232 0.0000000000 -0.0000000000 0.0000000000 -0.0014736232 0.0000000000 -0.0000000000 0.0000000000 -0.0014736232 STRESS TENSOR XC -0.0015995574 0.0000000000 -0.0000015589 0.0000000000 -0.0015979205 0.0000000000 -0.0000015589 0.0000000000 -0.0016037014 STRESS TENSOR LO -0.1131127498 0.0000000000 0.0010356016 0.0000000000 -0.1150879704 0.0000000000 0.0010356016 0.0000000000 0.1085838294 STRESS TENSOR HA 0.0544307660 -0.0000000000 -0.0003319732 -0.0000000000 0.0552560441 0.0000000000 -0.0003319732 0.0000000000 -0.0537042216 STRESS TENSOR NL 0.0053340156 -0.0000000000 -0.0000537933 -0.0000000000 0.0053371873 0.0000000000 -0.0000537933 0.0000000000 0.0053017582 STRESS TENSOR EW 0.0505916301 -0.0000000000 -0.0006576280 -0.0000000000 0.0517225898 0.0000000000 -0.0006576280 0.0000000000 -0.0630071400 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000002545 0.0000000000 0.0000005135 0.0000000000 -0.0000011514 0.0000000000 0.0000005135 0.0000000000 -0.0000002243 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000002545 0.0000000000 0.0000005135 0.0000000000 -0.0000011514 0.0000000000 0.0000005135 0.0000000000 -0.0000002243 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.29134068 5.40412595 12.02995242 0.3025783 0.7500000 0.2704587 !ion 2 8.41172601 5.40412595 10.61831992 0.5916734 0.7500000 0.2388707 !ion 3 3.80886760 1.80137532 9.29465779 0.2684071 0.2500000 0.2089794 !ion 4 10.47381300 1.80137532 9.12048233 0.7362665 0.2500000 0.2052796 !ion 5 0.06197330 1.80137532 6.84539327 0.0051054 0.2500000 0.1538224 !ion 6 6.99007889 1.80137532 6.17293619 0.4913836 0.2500000 0.1389344 !ion 7 -0.00027922 5.40412595 4.20141726 0.0004437 0.7500000 0.0944086 !ion 8 7.13469975 5.40412595 3.60105076 0.5012524 0.7500000 0.0811471 !ion 9 3.37120476 5.40412595 1.29124057 0.2368007 0.7500000 0.0291233 !ion 10 10.88398866 5.40412595 1.27950917 0.7641961 0.7500000 0.0291010 !ion 11 9.88381528 1.80137532 32.45227720 0.6974217 0.2500000 0.7295413 !ion 12 5.76342996 1.80137532 33.86390969 0.4083266 0.2500000 0.7611293 !ion 13 10.36628837 5.40412595 35.18757182 0.7315929 0.7500000 0.7910206 !ion 14 3.70134296 5.40412595 35.36174729 0.2637335 0.7500000 0.7947204 !ion 15 -0.13188200 5.40412595 37.65719697 -0.0051054 0.7500000 0.8461776 !ion 16 7.18507708 5.40412595 38.30929342 0.5086164 0.7500000 0.8610656 !ion 17 -0.06962948 1.80137532 40.30117298 -0.0004437 0.2500000 0.9055914 !ion 18 7.04045622 1.80137532 40.88117885 0.4987476 0.2500000 0.9188529 !ion 19 10.80395121 1.80137532 43.19098905 0.7631993 0.2500000 0.9708767 !ion 20 3.29116731 1.80137532 43.20272044 0.2358039 0.2500000 0.9708990 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.06773618 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.013333 0.024190 0.031259 0.078463 0.089885 0.106288 ik = 2 0.037246 0.050152 0.056760 0.106056 0.107340 0.137780 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 13 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07800 3 1 2 15 m_ES_Vnonlocal_W 0.03300 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02900 36 3 4 11 betar_dot_Psi 0.02100 10 4 5 10 modified_gram_schmidt 0.01500 2 5 6 16 evolve_WFs_in_subspace 0.01500 2 6 7 26 m_Force_term_drv_of_flmt 0.01500 1 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00600 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 23 m_CD_hardpart 0.00100 1 11 12 28 m_Force_term_Elocal_and_Epc 0.00100 1 12 13 30 m_CD_wd_chgq 0.00100 1 13 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.302578 0.750000 0.270459 4.2913 5.4041 12.0300 1 1 1 !** 2 0.591673 0.750000 0.238871 8.4117 5.4041 10.6183 1 1 1 !** 3 0.268407 0.250000 0.208979 3.8089 1.8014 9.2947 1 1 1 !** 4 0.736266 0.250000 0.205280 10.4738 1.8014 9.1205 1 1 1 !** 5 0.005105 0.250000 0.153822 0.0620 1.8014 6.8454 1 1 1 !** 6 0.491384 0.250000 0.138934 6.9901 1.8014 6.1729 1 1 1 !** 7 0.000444 0.750000 0.094409 -0.0003 5.4041 4.2014 1 1 1 !** 8 0.501252 0.750000 0.081147 7.1347 5.4041 3.6011 1 1 1 !** 9 0.236801 0.750000 0.029123 3.3712 5.4041 1.2912 1 1 1 !** 10 0.764196 0.750000 0.029101 10.8840 5.4041 1.2795 1 1 1 !** 11 0.697422 0.250000 0.729541 9.8838 1.8014 32.4523 1 1 1 !** 12 0.408327 0.250000 0.761129 5.7634 1.8014 33.8639 1 1 1 !** 13 0.731593 0.750000 0.791021 10.3663 5.4041 35.1876 1 1 1 !** 14 0.263734 0.750000 0.794720 3.7013 5.4041 35.3617 1 1 1 !** 15 -0.005105 0.750000 0.846178 -0.1319 5.4041 37.6572 1 1 1 !** 16 0.508616 0.750000 0.861066 7.1851 5.4041 38.3093 1 1 1 !** 17 -0.000444 0.250000 0.905591 -0.0696 1.8014 40.3012 1 1 1 !** 18 0.498748 0.250000 0.918853 7.0405 1.8014 40.8812 1 1 1 !** 19 0.763199 0.250000 0.970877 10.8040 1.8014 43.1910 1 1 1 !** 20 0.235804 0.250000 0.970899 3.2912 1.8014 43.2027 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2450646626 -0.0000000000 -0.0203606292 b_vector -0.0000000000 7.2055012604 -0.0000000000 c_vector -0.0699086980 0.0000000000 44.5025902432 -- stress tensor obtained from iteration_unit_cell 331 -- 0.0000002545 0.0000000000 0.0000005135 0.0000000000 -0.0000011514 0.0000000000 0.0000005135 0.0000000000 -0.0000002243 -- current cps and pos -- 4.2913406806 5.4041259453 12.0299524174 0.3025783455 0.7500000000 0.2704587090 8.4117260064 5.4041259453 10.6183199196 0.5916733513 0.7500000000 0.2388707422 3.8088675995 1.8013753151 9.2946577908 0.2684071406 0.2500000000 0.2089793578 10.4738130006 1.8013753151 9.1204823289 0.7362664949 0.2500000000 0.2052795832 0.0619733048 1.8013753151 6.8453932702 0.0051054055 0.2500000000 0.1538224445 6.9900788855 1.8013753151 6.1729361916 0.4913836318 0.2500000000 0.1389344089 -0.0002792204 5.4041259453 4.2014172609 0.0004437158 0.7500000000 0.0944085787 7.1346997491 5.4041259453 3.6010507629 0.5012523851 0.7500000000 0.0811471098 3.3712047577 5.4041259453 1.2912405657 0.2368006611 0.7500000000 0.0291232930 10.8839886552 5.4041259453 1.2795091692 0.7641961145 0.7500000000 0.0291009731 9.8838152840 1.8013753151 32.4522771966 0.6974216545 0.2500000000 0.7295412910 5.7634299583 1.8013753151 33.8639096944 0.4083266487 0.2500000000 0.7611292578 10.3662883652 5.4041259453 35.1875718232 0.7315928594 0.7500000000 0.7910206422 3.7013429641 5.4041259453 35.3617472851 0.2637335051 0.7500000000 0.7947204168 -0.1318820028 5.4041259453 37.6571969730 -0.0051054055 0.7500000000 0.8461775555 7.1850770791 5.4041259453 38.3092934224 0.5086163682 0.7500000000 0.8610655911 -0.0696294776 1.8013753151 40.3011729824 -0.0004437158 0.2500000000 0.9055914213 7.0404562155 1.8013753151 40.8811788512 0.4987476149 0.2500000000 0.9188528902 10.8039512069 1.8013753151 43.1909890483 0.7631993389 0.2500000000 0.9708767070 3.2911673094 1.8013753151 43.2027204448 0.2358038855 0.2500000000 0.9708990269 -- max. stress : 0.0000011514 -- -- force acting on the unit cell -- a_vector 0.0000036146 0.0000000000 0.0000073194 b_vector -0.0000000000 -0.0000082966 0.0000000000 c_vector 0.0000228343 -0.0000000000 -0.0000100166 !** WARNING dx dot dg is negative for history 2 skipping this update. -- BFGS force acting on the unit cell -- a_vector 0.0001457264 -0.0000000000 0.0001164187 b_vector -0.0000000000 -0.0000478681 -0.0000000000 c_vector 0.0003607658 0.0000000000 -0.0015037409 max: 0.0015037409 -- new lattice -- a_vector 14.2452103890 -0.0000000000 -0.0202442105 b_vector -0.0000000000 7.2054533923 -0.0000000000 c_vector -0.0695479322 0.0000000000 44.5010865024 -- new cps and pos -- 4.2914823465 5.4040900442 12.0295809434 0.3025783455 0.7500000000 0.2704587090 8.4118984052 5.4040900442 10.6180296017 0.5916733513 0.7500000000 0.2388707422 3.8089821061 1.8013633481 9.2943747876 0.2684071406 0.2500000000 0.2089793578 10.4739943519 1.8013633481 9.1202593568 0.7362664949 0.2500000000 0.2052795832 0.0620295426 1.8013633481 6.8451625555 0.0051054055 0.2500000000 0.1538224445 6.9902006159 1.8013633481 6.1727844765 0.4913836318 0.2500000000 0.1389344089 -0.0002450963 5.4040900442 4.2012753465 0.0004437158 0.7500000000 0.0944085787 7.1348020699 5.4040900442 3.6009870938 0.5012523851 0.7500000000 0.0811471098 3.3712497725 5.4040900442 1.2912243398 0.2368006611 0.7500000000 0.0291232930 10.8841105174 5.4040900442 1.2795543756 0.7641961145 0.7500000000 0.0291009731 9.8841801103 1.8013633481 32.4512613485 0.6974216545 0.2500000000 0.7295412910 5.7637640516 1.8013633481 33.8628126901 0.4083266487 0.2500000000 0.7611292578 10.3666803507 5.4040900442 35.1864675042 0.7315928594 0.7500000000 0.7910206422 3.7016681049 5.4040900442 35.3605829351 0.2637335051 0.7500000000 0.7947204168 -0.1315774748 5.4040900442 37.6559239469 -0.0051054055 0.7500000000 0.8461775555 7.1854618409 5.4040900442 38.3080578154 0.5086163682 0.7500000000 0.8610655911 -0.0693028359 1.8013633481 40.2998111559 -0.0004437158 0.2500000000 0.9055914213 7.0408603869 1.8013633481 40.8798551981 0.4987476149 0.2500000000 0.9188528902 10.8044126843 1.8013633481 43.1896179521 0.7631993389 0.2500000000 0.9708767070 3.2915519394 1.8013633481 43.2012879162 0.2358038855 0.2500000000 0.9708990269 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4411 0.0000 0.0002 14.2452 -0.0000 -0.0695 0.0000 0.8720 0.0000 -0.0000 7.2055 0.0000 0.0007 -0.0000 0.1412 -0.0202 -0.0000 44.5011 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.24522 a2= 7.20545 a3= 44.50114 a.u. a = 90.00000 b = 90.17097 g = 90.00000 deg. axis angle 19.67188 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4411 0.0000 0.0002 14.2452 -0.0000 -0.0695 0.0000 0.8720 0.0000 -0.0000 7.2055 0.0000 0.0007 -0.0000 0.1412 -0.0202 -0.0000 44.5011 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.291482347 5.404090044 12.029580943 0.000000000 2 8.411898405 5.404090044 10.618029602 0.000000000 3 3.808982106 1.801363348 9.294374788 0.000000000 4 10.473994352 1.801363348 9.120259357 0.000000000 5 0.062029543 1.801363348 6.845162555 0.000000000 6 6.990200616 1.801363348 6.172784476 0.000000000 7 -0.000245096 5.404090044 4.201275346 0.000000000 8 7.134802070 5.404090044 3.600987094 0.000000000 9 3.371249772 5.404090044 1.291224340 0.000000000 10 10.884110517 5.404090044 1.279554376 0.000000000 11 9.884180110 1.801363348 32.451261349 0.000000000 12 5.763764052 1.801363348 33.862812690 0.000000000 13 10.366680351 5.404090044 35.186467504 0.000000000 14 3.701668105 5.404090044 35.360582935 0.000000000 15 -0.131577475 5.404090044 37.655923947 0.000000000 16 7.185461841 5.404090044 38.308057815 0.000000000 17 -0.069302836 1.801363348 40.299811156 0.000000000 18 7.040860387 1.801363348 40.879855198 0.000000000 19 10.804412684 1.801363348 43.189617952 0.000000000 20 3.291551939 1.801363348 43.201287916 0.000000000 === Symmetrized internal coordinates === 1 0.302578345 0.750000000 0.270458709 2 0.591673351 0.750000000 0.238870742 3 0.268407141 0.250000000 0.208979358 4 0.736266495 0.250000000 0.205279583 5 0.005105406 0.250000000 0.153822445 6 0.491383632 0.250000000 0.138934409 7 0.000443716 0.750000000 0.094408579 8 0.501252385 0.750000000 0.081147110 9 0.236800661 0.750000000 0.029123293 10 0.764196115 0.750000000 0.029100973 11 0.697421655 0.250000000 0.729541291 12 0.408326649 0.250000000 0.761129258 13 0.731592859 0.750000000 0.791020642 14 0.263733505 0.750000000 0.794720417 15 -0.005105406 0.750000000 0.846177555 16 0.508616368 0.750000000 0.861065591 17 -0.000443716 0.250000000 0.905591421 18 0.498747615 0.250000000 0.918852890 19 0.763199339 0.250000000 0.970876707 20 0.235803885 0.250000000 0.970899027 === Lattice parameters === a ,b ,c = 14.24522477 7.20545339 44.50114085 Bohr alpha,beta,gamma = 90.00000000 90.17096823 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 3.6027 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 3.6027 -0.0000 -1.0000 -0.0000 0.5000 0.0000 -0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 57 KNXP,KNYP,KNZP = 19 10 57 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 57 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 4957 39461 39461 !pwBS kgp_reduced = 39461 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 39461 !kgp = 39461 !kgp_reduced = 39461 !|| ista_kngp, iend_kngp = 1, 1974, mp_kngp = 1974, kngp = 39461 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 768 n_rGpv = 19 10 57 mmdim = 38 20 114 !pwBS: g_list size = 38 20 114 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 268886656 266773760 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 281698432 281698624 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3270 0.0704 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1090 0.0704 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 4960 4960 6129 !# JJT(=sum(iba)) = 9878 MEAN GRV = 3.99950209 !# pwbs kg_gamma = 0 ! iba( 1) = 4918, nbase( 4918, 1) = 6129 ! iba( 2) = 4960, nbase( 4960, 2) = 5595 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 1974, mp_kgpm = 1974, kgpm = 39461 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4918 <> !|| ik = 2 iba( 2) = 4960 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002090306385 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2090306385D-02 alf = 2.166667 aamin = 13.000000 ! kg = 39461 newldg = 13127 Ewald sum = 0.179538831373D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 18 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.83300 1 1 2 8 m_XC_cal_potential 0.09000 4 2 3 13 m_ES_WF_in_Rspace(1) 0.03400 42 3 4 15 m_ES_Vnonlocal_W 0.03300 8 4 5 11 betar_dot_Psi 0.02500 12 5 6 10 modified_gram_schmidt 0.01800 4 6 7 2 m_PP_vanderbilt_type 0.01800 2 7 8 16 evolve_WFs_in_subspace 0.01500 2 8 9 26 m_Force_term_drv_of_flmt 0.01500 1 9 10 4 m_PP_local_part 0.01300 1 10 11 12 energy_eigen_values 0.01100 4 11 12 22 m_CD_softpart 0.00700 1 12 13 6 m_IS_structure_factor 0.00100 1 13 14 23 m_CD_hardpart 0.00100 1 14 15 25 m_CD_mix_pulay 0.00100 1 15 16 14 m_ES_sort_eigen_values 0.00100 1 16 17 28 m_Force_term_Elocal_and_Epc 0.00100 1 17 18 30 m_CD_wd_chgq 0.00100 1 18 <> ---- iteration(total, unitcell, ionic, elelctronic) = 12229 332 1 1 ---- TOTAL ENERGY FOR 12229 -TH ITER= -50.140213583291 edel = 0.284650D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.051230084120 HA= 198.883128652915 XC= -22.036463984370 LO= -475.234685136085 NL= 17.657745426766 EW= 179.538831373361 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 725, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines (12229) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06000 24.00 6 1 2 17 decide_correction_vector 0.05200 20.80 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04000 16.00 54 3 4 20 prepare_Hloc_phi 0.03800 15.20 6 4 5 15 m_ES_Vnonlocal_W 0.03500 14.00 8 5 6 8 m_XC_cal_potential 0.02400 9.60 2 6 7 11 betar_dot_Psi 0.02300 9.20 10 7 8 16 evolve_WFs_in_subspace 0.01400 5.60 2 8 9 22 m_CD_softpart 0.00800 3.20 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00700 2.80 6 10 Total cputime of ( 12229 )-th iteration 0.25000 / 2650.582 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 12230 332 1 2 ---- TOTAL ENERGY FOR 12230 -TH ITER= -76.068241241267 edel = -0.259280D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.774235991585 HA= 273.797618502911 XC= -24.268811516165 LO= -558.688947288267 NL= 20.778831695307 EW= 179.538831373361 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 12231 332 1 3 ---- TOTAL ENERGY FOR 12231 -TH ITER= -77.765133352068 edel = -0.169689D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.652747093074 HA= 272.665910570275 XC= -24.374139942380 LO= -556.844908580846 NL= 19.596426134447 EW= 179.538831373361 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12232 332 1 4 ---- TOTAL ENERGY FOR 12232 -TH ITER= -78.196378274915 edel = -0.431245D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.191660760100 HA= 269.573734100418 XC= -24.265152857717 LO= -553.104589797584 NL= 18.869138146506 EW= 179.538831373361 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12233 332 1 5 ---- TOTAL ENERGY FOR 12233 -TH ITER= -78.444493646192 edel = -0.248115D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.337025542822 HA= 265.323922854748 XC= -23.962568902305 LO= -547.319384562000 NL= 17.637680047182 EW= 179.538831373361 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12234 332 1 6 ---- TOTAL ENERGY FOR 12234 -TH ITER= -78.478784512541 edel = -0.342909D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.326679392843 HA= 264.462425312578 XC= -23.957102524163 LO= -546.442062481883 NL= 17.592444414723 EW= 179.538831373361 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12235 332 1 7 ---- TOTAL ENERGY FOR 12235 -TH ITER= -78.518750130348 edel = -0.399656D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.303085666508 HA= 263.000240110011 XC= -23.948215690153 LO= -544.894156553857 NL= 17.481464963782 EW= 179.538831373361 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12236 332 1 8 ---- TOTAL ENERGY FOR 12236 -TH ITER= -78.526200830451 edel = -0.745070D-02 : SOLVER = SUBMAT + PKOSUGI KI= 30.292421608499 HA= 262.687877649742 XC= -23.943948866579 LO= -544.570815562677 NL= 17.469432967202 EW= 179.538831373361 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12237 332 1 9 ---- TOTAL ENERGY FOR 12237 -TH ITER= -78.543465408207 edel = -0.172646D-01 : SOLVER = SUBMAT + RMM3 KI= 30.243821518061 HA= 261.888849396076 XC= -23.925534475207 LO= -543.751332925203 NL= 17.461899704705 EW= 179.538831373361 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1053, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines (12237) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 22.30 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02800 18.92 36 2 3 8 m_XC_cal_potential 0.02400 16.22 2 3 4 11 betar_dot_Psi 0.02100 14.19 10 4 5 16 evolve_WFs_in_subspace 0.01500 10.14 2 5 6 22 m_CD_softpart 0.00700 4.73 1 6 7 10 modified_gram_schmidt 0.00600 4.05 2 7 8 12 energy_eigen_values 0.00500 3.38 2 8 9 23 m_CD_hardpart 0.00100 0.68 1 9 Total cputime of ( 12237 )-th iteration 0.14800 / 2652.479 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 12238 332 1 10 ---- TOTAL ENERGY FOR 12238 -TH ITER= -78.567027861121 edel = -0.235625D-01 : SOLVER = SUBMAT + RMM3 KI= 30.162495129370 HA= 260.136898491985 XC= -23.895273215267 LO= -541.932275565372 NL= 17.422295924802 EW= 179.538831373361 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2991, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines (12238) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 20.75 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02600 16.35 36 2 3 11 betar_dot_Psi 0.02400 15.09 10 3 4 8 m_XC_cal_potential 0.02300 14.47 2 4 5 10 modified_gram_schmidt 0.01500 9.43 2 5 6 16 evolve_WFs_in_subspace 0.01400 8.81 2 6 7 22 m_CD_softpart 0.00700 4.40 1 7 8 12 energy_eigen_values 0.00400 2.52 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 12238 )-th iteration 0.15900 / 2652.638 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 12239 332 1 11 ---- TOTAL ENERGY FOR 12239 -TH ITER= -78.596922437656 edel = -0.298946D-01 : SOLVER = SUBMAT + RMM3 KI= 30.101665018963 HA= 257.690393452728 XC= -23.872354491584 LO= -539.441966364703 NL= 17.386508573579 EW= 179.538831373361 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 4088, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines (12239) >> no id subroutine name time(sec) r(%) count no(2) 1 13 m_ES_WF_in_Rspace(1) 0.03000 20.13 36 1 2 15 m_ES_Vnonlocal_W 0.02900 19.46 8 2 3 8 m_XC_cal_potential 0.02400 16.11 2 3 4 11 betar_dot_Psi 0.02300 15.44 10 4 5 16 evolve_WFs_in_subspace 0.01500 10.07 2 5 6 22 m_CD_softpart 0.00700 4.70 1 6 7 12 energy_eigen_values 0.00600 4.03 2 7 8 10 modified_gram_schmidt 0.00400 2.68 2 8 9 23 m_CD_hardpart 0.00100 0.67 1 9 10 25 m_CD_mix_pulay 0.00100 0.67 1 10 Total cputime of ( 12239 )-th iteration 0.14900 / 2652.787 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 12240 332 1 12 ---- TOTAL ENERGY FOR 12240 -TH ITER= -78.603291307829 edel = -0.636887D-02 : SOLVER = SUBMAT + RMM3 KI= 30.081530381767 HA= 255.762637753054 XC= -23.864830183769 LO= -537.509931742875 NL= 17.388471110632 EW= 179.538831373361 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2742, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines (12240) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 20.37 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02800 17.28 36 2 3 8 m_XC_cal_potential 0.02400 14.81 2 3 4 11 betar_dot_Psi 0.02100 12.96 10 4 5 10 modified_gram_schmidt 0.01700 10.49 2 5 6 16 evolve_WFs_in_subspace 0.01400 8.64 2 6 7 22 m_CD_softpart 0.00700 4.32 1 7 8 12 energy_eigen_values 0.00600 3.70 2 8 9 23 m_CD_hardpart 0.00100 0.62 1 9 10 25 m_CD_mix_pulay 0.00100 0.62 1 10 Total cputime of ( 12240 )-th iteration 0.16200 / 2652.949 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 12241 332 1 13 ---- TOTAL ENERGY FOR 12241 -TH ITER= -78.603118980504 edel = 0.172327D-03 : SOLVER = SUBMAT + RMM3 KI= 30.090966012802 HA= 255.888230859196 XC= -23.867226114960 LO= -537.652612668102 NL= 17.398691557200 EW= 179.538831373361 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3044, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines (12241) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 22.30 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02600 17.57 36 2 3 8 m_XC_cal_potential 0.02300 15.54 2 3 4 11 betar_dot_Psi 0.02100 14.19 10 4 5 16 evolve_WFs_in_subspace 0.01500 10.14 2 5 6 22 m_CD_softpart 0.00700 4.73 1 6 7 10 modified_gram_schmidt 0.00600 4.05 2 7 8 12 energy_eigen_values 0.00400 2.70 2 8 9 23 m_CD_hardpart 0.00100 0.68 1 9 Total cputime of ( 12241 )-th iteration 0.14800 / 2653.098 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 12242 332 1 14 ---- TOTAL ENERGY FOR 12242 -TH ITER= -78.602388353647 edel = 0.730627D-03 : SOLVER = SUBMAT + RMM3 KI= 30.078096430448 HA= 255.583301642367 XC= -23.861890971742 LO= -537.328425189322 NL= 17.387698361242 EW= 179.538831373361 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1240, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 12243 332 1 15 ---- TOTAL ENERGY FOR 12243 -TH ITER= -78.604843246104 edel = -0.245489D-02 : SOLVER = SUBMAT + RMM3 KI= 30.073449915679 HA= 255.944527686596 XC= -23.860306963546 LO= -537.692242181619 NL= 17.390896923425 EW= 179.538831373361 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 577, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 12244 332 1 16 ---- TOTAL ENERGY FOR 12244 -TH ITER= -78.604898935043 edel = -0.556889D-04 : SOLVER = SUBMAT + RMM3 KI= 30.053415771155 HA= 255.983167046412 XC= -23.852625029928 LO= -537.702506385505 NL= 17.374818289461 EW= 179.538831373361 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12245 332 1 17 ---- TOTAL ENERGY FOR 12245 -TH ITER= -78.605057743047 edel = -0.158808D-03 : SOLVER = SUBMAT + RMM3 KI= 30.049672464461 HA= 255.883366683978 XC= -23.851770239055 LO= -537.599518299517 NL= 17.374360273726 EW= 179.538831373361 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12246 332 1 18 ---- TOTAL ENERGY FOR 12246 -TH ITER= -78.605156261558 edel = -0.985185D-04 : SOLVER = SUBMAT + RMM3 KI= 30.044864168123 HA= 255.768987399792 XC= -23.849954928195 LO= -537.478343889664 NL= 17.370459615025 EW= 179.538831373361 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12247 332 1 19 ---- TOTAL ENERGY FOR 12247 -TH ITER= -78.605185723713 edel = -0.294622D-04 : SOLVER = SUBMAT + RMM3 KI= 30.045713695532 HA= 255.791840127115 XC= -23.850356356033 LO= -537.502252162941 NL= 17.371037599253 EW= 179.538831373361 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines (12247) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 20.37 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02600 16.05 36 2 3 8 m_XC_cal_potential 0.02400 14.81 2 3 4 11 betar_dot_Psi 0.02300 14.20 10 4 5 10 modified_gram_schmidt 0.01600 9.88 2 5 6 16 evolve_WFs_in_subspace 0.01500 9.26 2 6 7 22 m_CD_softpart 0.00700 4.32 1 7 8 12 energy_eigen_values 0.00500 3.09 2 8 9 25 m_CD_mix_pulay 0.00100 0.62 1 9 Total cputime of ( 12247 )-th iteration 0.16200 / 2654.005 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 12248 332 1 20 ---- TOTAL ENERGY FOR 12248 -TH ITER= -78.605200874848 edel = -0.151511D-04 : SOLVER = SUBMAT + RMM3 KI= 30.044815800643 HA= 255.743696821056 XC= -23.849995117394 LO= -537.453147383443 NL= 17.370597630929 EW= 179.538831373361 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines (12248) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03300 22.15 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02700 18.12 36 2 3 8 m_XC_cal_potential 0.02400 16.11 2 3 4 11 betar_dot_Psi 0.02100 14.09 10 4 5 16 evolve_WFs_in_subspace 0.01400 9.40 2 5 6 22 m_CD_softpart 0.00700 4.70 1 6 7 10 modified_gram_schmidt 0.00600 4.03 2 7 8 12 energy_eigen_values 0.00600 4.03 2 8 9 23 m_CD_hardpart 0.00100 0.67 1 9 10 25 m_CD_mix_pulay 0.00100 0.67 1 10 Total cputime of ( 12248 )-th iteration 0.14900 / 2654.154 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 12249 332 1 21 ---- TOTAL ENERGY FOR 12249 -TH ITER= -78.605204861494 edel = -0.398665D-05 : SOLVER = SUBMAT + RMM3 KI= 30.044490043536 HA= 255.723721768558 XC= -23.849867494469 LO= -537.433064329865 NL= 17.370683777385 EW= 179.538831373361 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12250 332 1 22 ---- TOTAL ENERGY FOR 12250 -TH ITER= -78.605205664449 edel = -0.802955D-06 : SOLVER = SUBMAT + RMM3 KI= 30.044042326578 HA= 255.709481171012 XC= -23.849680936252 LO= -537.418322880713 NL= 17.370443281564 EW= 179.538831373361 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12251 332 1 23 ---- TOTAL ENERGY FOR 12251 -TH ITER= -78.605206094139 edel = -0.429690D-06 : SOLVER = SUBMAT + RMM3 KI= 30.043998239033 HA= 255.708785563473 XC= -23.849662226111 LO= -537.417672104058 NL= 17.370513060163 EW= 179.538831373361 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12252 332 1 24 ---- TOTAL ENERGY FOR 12252 -TH ITER= -78.605206205680 edel = -0.111541D-06 : SOLVER = SUBMAT + RMM3 KI= 30.043864531525 HA= 255.704136773240 XC= -23.849609590500 LO= -537.412897137338 NL= 17.370467844033 EW= 179.538831373361 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12253 332 1 25 ---- TOTAL ENERGY FOR 12253 -TH ITER= -78.605206393563 edel = -0.187883D-06 : SOLVER = SUBMAT + RMM3 KI= 30.043949879066 HA= 255.707460853101 XC= -23.849642246103 LO= -537.416305347398 NL= 17.370499094410 EW= 179.538831373361 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12254 332 1 26 ---- TOTAL ENERGY FOR 12254 -TH ITER= -78.605206507782 edel = -0.114219D-06 : SOLVER = SUBMAT + RMM3 KI= 30.044000449148 HA= 255.711825792986 XC= -23.849663065601 LO= -537.420724824427 NL= 17.370523766751 EW= 179.538831373361 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12255 332 1 27 ---- TOTAL ENERGY FOR 12255 -TH ITER= -78.605206526099 edel = -0.183179D-07 : SOLVER = SUBMAT + RMM3 KI= 30.043980654648 HA= 255.712900418685 XC= -23.849653538322 LO= -537.421775652984 NL= 17.370510218513 EW= 179.538831373361 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12256 332 1 28 ---- TOTAL ENERGY FOR 12256 -TH ITER= -78.605206546377 edel = -0.202777D-07 : SOLVER = SUBMAT + RMM3 KI= 30.043953785360 HA= 255.712491839358 XC= -23.849642419558 LO= -537.421338622524 NL= 17.370497497625 EW= 179.538831373361 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12257 332 1 29 ---- TOTAL ENERGY FOR 12257 -TH ITER= -78.605206562482 edel = -0.161047D-07 : SOLVER = SUBMAT + RMM3 KI= 30.043945149481 HA= 255.711984504712 XC= -23.849638869192 LO= -537.420825518384 NL= 17.370496797540 EW= 179.538831373361 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12258 332 1 30 ---- TOTAL ENERGY FOR 12258 -TH ITER= -78.605206560981 edel = 0.150131D-08 : SOLVER = SUBMAT + RMM3 KI= 30.043932404180 HA= 255.711418674195 XC= -23.849633596145 LO= -537.420248176813 NL= 17.370492760241 EW= 179.538831373361 PC= 0.000000000000 EN= 0.000000000000 edeltb = 0.1501D-08 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 12258 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.291482 5.404090 12.029581 0.000226 0.000000 0.000958 0.000984 !forc 2 11 9.884180 1.801363 32.451261 -0.000226 0.000000 -0.000958 0.000984 !forc 3 2 8.411898 5.404090 10.618030 -0.000018 0.000000 0.000921 0.000921 !forc 4 12 5.763764 1.801363 33.862813 0.000018 0.000000 -0.000921 0.000921 !forc 5 4 10.473994 1.801363 9.120259 -0.000116 0.000000 0.000893 0.000901 !forc 6 14 3.701668 5.404090 35.360583 0.000116 0.000000 -0.000893 0.000901 !forc 7 13 10.366680 5.404090 35.186468 0.000041 0.000000 -0.000762 0.000763 !forc 8 3 3.808982 1.801363 9.294375 -0.000041 0.000000 0.000762 0.000763 !forc 9 5 0.062030 1.801363 6.845163 -0.000089 0.000000 0.000684 0.000690 !forc 10 15 -0.131577 5.404090 37.655924 0.000089 0.000000 -0.000684 0.000690 STRESS TENSOR KI 0.0043562932 0.0000000000 0.0000098542 0.0000000000 0.0043691029 -0.0000000000 0.0000098542 -0.0000000000 0.0044294854 STRESS TENSOR G1 -0.0004322437 -0.0000000000 -0.0000046223 -0.0000000000 -0.0004305101 0.0000000000 -0.0000046223 0.0000000000 -0.0004426948 STRESS TENSOR G2 0.0003063067 0.0000000000 0.0000030635 0.0000000000 0.0003062103 -0.0000000000 0.0000030635 -0.0000000000 0.0003126125 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014736793 -0.0000000000 -0.0000000000 -0.0000000000 -0.0014736793 0.0000000000 -0.0000000000 0.0000000000 -0.0014736793 STRESS TENSOR XC -0.0015996163 -0.0000000000 -0.0000015588 -0.0000000000 -0.0015979791 0.0000000000 -0.0000015588 0.0000000000 -0.0016037616 STRESS TENSOR LO -0.1131117816 -0.0000000000 0.0010338681 -0.0000000000 -0.1150873751 -0.0000000000 0.0010338681 -0.0000000000 0.1085828772 STRESS TENSOR HA 0.0544302322 0.0000000000 -0.0003310997 0.0000000000 0.0552556112 0.0000000000 -0.0003310997 0.0000000000 -0.0537035971 STRESS TENSOR NL 0.0053342072 0.0000000000 -0.0000538094 0.0000000000 0.0053374110 -0.0000000000 -0.0000538094 -0.0000000000 0.0053019479 STRESS TENSOR EW 0.0505909179 0.0000000000 -0.0006567653 0.0000000000 0.0517221414 0.0000000000 -0.0006567653 0.0000000000 -0.0630070853 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000002527 -0.0000000000 0.0000004892 -0.0000000000 -0.0000010878 0.0000000000 0.0000004892 0.0000000000 -0.0000001334 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000002527 -0.0000000000 0.0000004892 -0.0000000000 -0.0000010878 0.0000000000 0.0000004892 0.0000000000 -0.0000001334 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.29148235 5.40409004 12.02958094 0.3025783 0.7500000 0.2704587 !ion 2 8.41189841 5.40409004 10.61802960 0.5916734 0.7500000 0.2388707 !ion 3 3.80898211 1.80136335 9.29437479 0.2684071 0.2500000 0.2089794 !ion 4 10.47399435 1.80136335 9.12025936 0.7362665 0.2500000 0.2052796 !ion 5 0.06202954 1.80136335 6.84516256 0.0051054 0.2500000 0.1538224 !ion 6 6.99020062 1.80136335 6.17278448 0.4913836 0.2500000 0.1389344 !ion 7 -0.00024510 5.40409004 4.20127535 0.0004437 0.7500000 0.0944086 !ion 8 7.13480207 5.40409004 3.60098709 0.5012524 0.7500000 0.0811471 !ion 9 3.37124977 5.40409004 1.29122434 0.2368007 0.7500000 0.0291233 !ion 10 10.88411052 5.40409004 1.27955438 0.7641961 0.7500000 0.0291010 !ion 11 9.88418011 1.80136335 32.45126135 0.6974217 0.2500000 0.7295413 !ion 12 5.76376405 1.80136335 33.86281269 0.4083266 0.2500000 0.7611293 !ion 13 10.36668035 5.40409004 35.18646750 0.7315929 0.7500000 0.7910206 !ion 14 3.70166810 5.40409004 35.36058294 0.2637335 0.7500000 0.7947204 !ion 15 -0.13157747 5.40409004 37.65592395 -0.0051054 0.7500000 0.8461776 !ion 16 7.18546184 5.40409004 38.30805782 0.5086164 0.7500000 0.8610656 !ion 17 -0.06930284 1.80136335 40.29981116 -0.0004437 0.2500000 0.9055914 !ion 18 7.04086039 1.80136335 40.87985520 0.4987476 0.2500000 0.9188529 !ion 19 10.80441268 1.80136335 43.18961795 0.7631993 0.2500000 0.9708767 !ion 20 3.29155194 1.80136335 43.20128792 0.2358039 0.2500000 0.9708990 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.06839567 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.013338 0.024200 0.031270 0.078469 0.089892 0.106297 ik = 2 0.037254 0.050163 0.056770 0.106067 0.107350 0.137884 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 12 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07700 3 1 2 15 m_ES_Vnonlocal_W 0.03400 8 2 3 13 m_ES_WF_in_Rspace(1) 0.02600 36 3 4 11 betar_dot_Psi 0.02100 10 4 5 26 m_Force_term_drv_of_flmt 0.01500 1 5 6 16 evolve_WFs_in_subspace 0.01400 2 6 7 22 m_CD_softpart 0.00700 1 7 8 10 modified_gram_schmidt 0.00600 2 8 9 12 energy_eigen_values 0.00500 2 9 10 25 m_CD_mix_pulay 0.00200 1 10 11 23 m_CD_hardpart 0.00100 1 11 12 30 m_CD_wd_chgq 0.00100 1 12 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.302578 0.750000 0.270459 4.2915 5.4041 12.0296 1 1 1 !** 2 0.591673 0.750000 0.238871 8.4119 5.4041 10.6180 1 1 1 !** 3 0.268407 0.250000 0.208979 3.8090 1.8014 9.2944 1 1 1 !** 4 0.736266 0.250000 0.205280 10.4740 1.8014 9.1203 1 1 1 !** 5 0.005105 0.250000 0.153822 0.0620 1.8014 6.8452 1 1 1 !** 6 0.491384 0.250000 0.138934 6.9902 1.8014 6.1728 1 1 1 !** 7 0.000444 0.750000 0.094409 -0.0002 5.4041 4.2013 1 1 1 !** 8 0.501252 0.750000 0.081147 7.1348 5.4041 3.6010 1 1 1 !** 9 0.236801 0.750000 0.029123 3.3712 5.4041 1.2912 1 1 1 !** 10 0.764196 0.750000 0.029101 10.8841 5.4041 1.2796 1 1 1 !** 11 0.697422 0.250000 0.729541 9.8842 1.8014 32.4513 1 1 1 !** 12 0.408327 0.250000 0.761129 5.7638 1.8014 33.8628 1 1 1 !** 13 0.731593 0.750000 0.791021 10.3667 5.4041 35.1865 1 1 1 !** 14 0.263734 0.750000 0.794720 3.7017 5.4041 35.3606 1 1 1 !** 15 -0.005105 0.750000 0.846178 -0.1316 5.4041 37.6559 1 1 1 !** 16 0.508616 0.750000 0.861066 7.1855 5.4041 38.3081 1 1 1 !** 17 -0.000444 0.250000 0.905591 -0.0693 1.8014 40.2998 1 1 1 !** 18 0.498748 0.250000 0.918853 7.0409 1.8014 40.8799 1 1 1 !** 19 0.763199 0.250000 0.970877 10.8044 1.8014 43.1896 1 1 1 !** 20 0.235804 0.250000 0.970899 3.2916 1.8014 43.2013 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2452103890 -0.0000000000 -0.0202442105 b_vector -0.0000000000 7.2054533923 -0.0000000000 c_vector -0.0695479322 0.0000000000 44.5010865024 -- stress tensor obtained from iteration_unit_cell 332 -- 0.0000002527 -0.0000000000 0.0000004892 -0.0000000000 -0.0000010878 0.0000000000 0.0000004892 0.0000000000 -0.0000001334 -- current cps and pos -- 4.2914823465 5.4040900442 12.0295809434 0.3025783455 0.7500000000 0.2704587090 8.4118984052 5.4040900442 10.6180296017 0.5916733513 0.7500000000 0.2388707422 3.8089821061 1.8013633481 9.2943747876 0.2684071406 0.2500000000 0.2089793578 10.4739943519 1.8013633481 9.1202593568 0.7362664949 0.2500000000 0.2052795832 0.0620295426 1.8013633481 6.8451625555 0.0051054055 0.2500000000 0.1538224445 6.9902006159 1.8013633481 6.1727844765 0.4913836318 0.2500000000 0.1389344089 -0.0002450963 5.4040900442 4.2012753465 0.0004437158 0.7500000000 0.0944085787 7.1348020699 5.4040900442 3.6009870938 0.5012523851 0.7500000000 0.0811471098 3.3712497725 5.4040900442 1.2912243398 0.2368006611 0.7500000000 0.0291232930 10.8841105174 5.4040900442 1.2795543756 0.7641961145 0.7500000000 0.0291009731 9.8841801103 1.8013633481 32.4512613485 0.6974216545 0.2500000000 0.7295412910 5.7637640516 1.8013633481 33.8628126901 0.4083266487 0.2500000000 0.7611292578 10.3666803507 5.4040900442 35.1864675042 0.7315928594 0.7500000000 0.7910206422 3.7016681049 5.4040900442 35.3605829351 0.2637335051 0.7500000000 0.7947204168 -0.1315774748 5.4040900442 37.6559239469 -0.0051054055 0.7500000000 0.8461775555 7.1854618409 5.4040900442 38.3080578154 0.5086163682 0.7500000000 0.8610655911 -0.0693028359 1.8013633481 40.2998111559 -0.0004437158 0.2500000000 0.9055914213 7.0408603869 1.8013633481 40.8798551981 0.4987476149 0.2500000000 0.9188528902 10.8044126843 1.8013633481 43.1896179521 0.7631993389 0.2500000000 0.9708767070 3.2915519394 1.8013633481 43.2012879162 0.2358038855 0.2500000000 0.9708990269 -- max. stress : 0.0000010878 -- -- force acting on the unit cell -- a_vector 0.0000035892 0.0000000000 0.0000069708 b_vector -0.0000000000 -0.0000078383 0.0000000000 c_vector 0.0000217504 -0.0000000000 -0.0000059720 -- BFGS force acting on the unit cell -- a_vector 0.0001150284 -0.0000000000 0.0000994607 b_vector -0.0000000000 -0.0000492326 0.0000000000 c_vector 0.0003084826 0.0000000000 -0.0011378241 max: 0.0011378241 -- new lattice -- a_vector 14.2453254174 -0.0000000000 -0.0201447498 b_vector -0.0000000000 7.2054041597 -0.0000000000 c_vector -0.0692394496 0.0000000000 44.4999486783 -- new cps and pos -- 4.2916005834 5.4040531198 12.0293033036 0.3025783455 0.7500000000 0.2704587090 8.4120401519 5.4040531198 10.6178166571 0.5916733513 0.7500000000 0.2388707422 3.8090774470 1.8013510399 9.2941637018 0.2684071406 0.2500000000 0.2089793578 10.4741423686 1.8013510399 9.1200990143 0.7362664949 0.2500000000 0.2052795832 0.0620775815 1.8013510399 6.8449880404 0.0051054055 0.2500000000 0.1538224445 6.9902999978 1.8013510399 6.1726752669 0.4913836318 0.2500000000 0.1389344089 -0.0002159219 5.4040531198 4.2011679703 0.0004437158 0.7500000000 0.0944085787 7.1348847606 5.4040531198 3.6009446176 0.5012523851 0.7500000000 0.0811471098 3.3712859953 5.4040531198 1.2912147550 0.2368006611 0.7500000000 0.0291232930 10.8842073988 5.4040531198 1.2795972713 0.7641961145 0.7500000000 0.0291009731 9.8844853844 1.8013510399 32.4505006249 0.6974216545 0.2500000000 0.7295412910 5.7640458159 1.8013510399 33.8619872714 0.4083266487 0.2500000000 0.7611292578 10.3670085208 5.4040531198 35.1856402266 0.7315928594 0.7500000000 0.7910206422 3.7019435992 5.4040531198 35.3597049142 0.2637335051 0.7500000000 0.7947204168 -0.1313170311 5.4040531198 37.6549606379 -0.0051054055 0.7500000000 0.8461775555 7.1857859700 5.4040531198 38.3071286616 0.5086163682 0.7500000000 0.8610655911 -0.0690235277 1.8013510399 40.2987807080 -0.0004437158 0.2500000000 0.9055914213 7.0412012071 1.8013510399 40.8788593109 0.4987476149 0.2500000000 0.9188528902 10.8047999725 1.8013510399 43.1885891735 0.7631993389 0.2500000000 0.9708767070 3.2918785690 1.8013510399 43.2002066572 0.2358038855 0.2500000000 0.9708990269 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4411 0.0000 0.0002 14.2453 -0.0000 -0.0692 0.0000 0.8720 0.0000 -0.0000 7.2054 0.0000 0.0007 -0.0000 0.1412 -0.0201 -0.0000 44.4999 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.24534 a2= 7.20540 a3= 44.50000 a.u. a = 90.00000 b = 90.17017 g = 90.00000 deg. axis angle 19.67271 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4411 0.0000 0.0002 14.2453 -0.0000 -0.0692 0.0000 0.8720 0.0000 -0.0000 7.2054 0.0000 0.0007 -0.0000 0.1412 -0.0201 -0.0000 44.4999 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.291600583 5.404053120 12.029303304 0.000000000 2 8.412040152 5.404053120 10.617816657 0.000000000 3 3.809077447 1.801351040 9.294163702 0.000000000 4 10.474142369 1.801351040 9.120099014 0.000000000 5 0.062077581 1.801351040 6.844988040 0.000000000 6 6.990299998 1.801351040 6.172675267 0.000000000 7 -0.000215922 5.404053120 4.201167970 0.000000000 8 7.134884761 5.404053120 3.600944618 0.000000000 9 3.371285995 5.404053120 1.291214755 0.000000000 10 10.884207399 5.404053120 1.279597271 0.000000000 11 9.884485384 1.801351040 32.450500625 0.000000000 12 5.764045816 1.801351040 33.861987271 0.000000000 13 10.367008521 5.404053120 35.185640227 0.000000000 14 3.701943599 5.404053120 35.359704914 0.000000000 15 -0.131317031 5.404053120 37.654960638 0.000000000 16 7.185785970 5.404053120 38.307128662 0.000000000 17 -0.069023528 1.801351040 40.298780708 0.000000000 18 7.041201207 1.801351040 40.878859311 0.000000000 19 10.804799972 1.801351040 43.188589174 0.000000000 20 3.291878569 1.801351040 43.200206657 0.000000000 === Symmetrized internal coordinates === 1 0.302578345 0.750000000 0.270458709 2 0.591673351 0.750000000 0.238870742 3 0.268407141 0.250000000 0.208979358 4 0.736266495 0.250000000 0.205279583 5 0.005105406 0.250000000 0.153822445 6 0.491383632 0.250000000 0.138934409 7 0.000443716 0.750000000 0.094408579 8 0.501252385 0.750000000 0.081147110 9 0.236800661 0.750000000 0.029123293 10 0.764196115 0.750000000 0.029100973 11 0.697421655 0.250000000 0.729541291 12 0.408326649 0.250000000 0.761129258 13 0.731592859 0.750000000 0.791020642 14 0.263733505 0.750000000 0.794720417 15 -0.005105406 0.750000000 0.846177555 16 0.508616368 0.750000000 0.861065591 17 -0.000443716 0.250000000 0.905591421 18 0.498747615 0.250000000 0.918852890 19 0.763199339 0.250000000 0.970876707 20 0.235803885 0.250000000 0.970899027 === Lattice parameters === a ,b ,c = 14.24533966 7.20540416 44.50000254 Bohr alpha,beta,gamma = 90.00000000 90.17017264 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 3.6027 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0000 3.6027 -0.0000 -1.0000 -0.0000 0.5000 -0.0000 0.0000 1.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 57 KNXP,KNYP,KNZP = 19 10 57 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 57 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 4957 39465 39465 !pwBS kgp_reduced = 39465 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 39465 !kgp = 39465 !kgp_reduced = 39465 !|| ista_kngp, iend_kngp = 1, 1974, mp_kngp = 1974, kngp = 39465 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 768 n_rGpv = 19 10 57 mmdim = 38 20 114 !pwBS: g_list size = 38 20 114 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 268828672 268877120 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 281752512 281752960 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3270 0.0704 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1090 0.0704 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 4960 4960 6129 !# JJT(=sum(iba)) = 9877 MEAN GRV = 3.99947868 !# pwbs kg_gamma = 0 ! iba( 1) = 4917, nbase( 4917, 1) = 6129 ! iba( 2) = 4960, nbase( 4960, 2) = 5595 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 1974, mp_kgpm = 1974, kgpm = 39465 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4917 <> !|| ik = 2 iba( 2) = 4960 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002090357192 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2090357192D-02 alf = 2.166667 aamin = 13.000000 ! kg = 39465 newldg = 13127 Ewald sum = 0.179531263546D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 16 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.83500 1 1 2 8 m_XC_cal_potential 0.08900 4 2 3 15 m_ES_Vnonlocal_W 0.03400 8 3 4 13 m_ES_WF_in_Rspace(1) 0.03200 42 4 5 11 betar_dot_Psi 0.02500 12 5 6 2 m_PP_vanderbilt_type 0.01800 2 6 7 26 m_Force_term_drv_of_flmt 0.01500 1 7 8 16 evolve_WFs_in_subspace 0.01400 2 8 9 4 m_PP_local_part 0.01300 1 9 10 12 energy_eigen_values 0.01100 4 10 11 10 modified_gram_schmidt 0.01000 4 11 12 22 m_CD_softpart 0.00700 1 12 13 25 m_CD_mix_pulay 0.00200 1 13 14 6 m_IS_structure_factor 0.00100 1 14 15 23 m_CD_hardpart 0.00100 1 15 16 30 m_CD_wd_chgq 0.00100 1 16 <> ---- iteration(total, unitcell, ionic, elelctronic) = 12259 333 1 1 ---- TOTAL ENERGY FOR 12259 -TH ITER= -50.150588967139 edel = 0.284546D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.033855523424 HA= 198.927447733745 XC= -22.034833378729 LO= -475.282767158750 NL= 17.674444766708 EW= 179.531263546464 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 722, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines (12259) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06300 24.32 6 1 2 17 decide_correction_vector 0.05500 21.24 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04100 15.83 54 3 4 20 prepare_Hloc_phi 0.04000 15.44 6 4 5 15 m_ES_Vnonlocal_W 0.03200 12.36 8 5 6 8 m_XC_cal_potential 0.02400 9.27 2 6 7 11 betar_dot_Psi 0.02300 8.88 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.79 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.63 6 9 10 22 m_CD_softpart 0.00700 2.70 1 10 Total cputime of ( 12259 )-th iteration 0.25900 / 2656.958 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 12260 333 1 2 ---- TOTAL ENERGY FOR 12260 -TH ITER= -76.060868920401 edel = -0.259103D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.778146682542 HA= 273.784100133939 XC= -24.267806919758 LO= -558.662017948060 NL= 20.775445584473 EW= 179.531263546464 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12261 333 1 3 ---- TOTAL ENERGY FOR 12261 -TH ITER= -77.765066931629 edel = -0.170420D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.652658096265 HA= 272.693027844152 XC= -24.375228693376 LO= -556.861441063744 NL= 19.594653338610 EW= 179.531263546464 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12262 333 1 4 ---- TOTAL ENERGY FOR 12262 -TH ITER= -78.200388821635 edel = -0.435322D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.190799760388 HA= 269.487068679573 XC= -24.265623012701 LO= -553.012840421786 NL= 18.868942626426 EW= 179.531263546464 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines (12262) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.07200 26.67 6 1 2 17 decide_correction_vector 0.05900 21.85 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04300 15.93 54 3 4 20 prepare_Hloc_phi 0.03800 14.07 6 4 5 15 m_ES_Vnonlocal_W 0.03400 12.59 8 5 6 8 m_XC_cal_potential 0.02300 8.52 2 6 7 11 betar_dot_Psi 0.02000 7.41 10 7 8 16 evolve_WFs_in_subspace 0.01600 5.93 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01500 5.56 6 9 10 22 m_CD_softpart 0.00800 2.96 1 10 Total cputime of ( 12262 )-th iteration 0.27000 / 2657.746 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 12263 333 1 5 ---- TOTAL ENERGY FOR 12263 -TH ITER= -78.444567107499 edel = -0.244178D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.337736817131 HA= 265.328668704866 XC= -23.962865999450 LO= -547.317758727314 NL= 17.638388550805 EW= 179.531263546464 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines (12263) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.06200 23.94 6 1 2 17 decide_correction_vector 0.05500 21.24 6 2 3 20 prepare_Hloc_phi 0.03900 15.06 6 3 4 13 m_ES_WF_in_Rspace(1) 0.03700 14.29 54 4 5 15 m_ES_Vnonlocal_W 0.03500 13.51 8 5 6 8 m_XC_cal_potential 0.02400 9.27 2 6 7 11 betar_dot_Psi 0.02100 8.11 10 7 8 16 evolve_WFs_in_subspace 0.01500 5.79 2 8 9 19 m_ES_orthogonal_phi_to_WFs 0.01200 4.63 6 9 10 22 m_CD_softpart 0.00800 3.09 1 10 Total cputime of ( 12263 )-th iteration 0.25900 / 2658.005 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 12264 333 1 6 ---- TOTAL ENERGY FOR 12264 -TH ITER= -78.478064020113 edel = -0.334969D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.325478683229 HA= 264.480131827421 XC= -23.956646403678 LO= -546.449236768611 NL= 17.590945095063 EW= 179.531263546464 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12265 333 1 7 ---- TOTAL ENERGY FOR 12265 -TH ITER= -78.518860871357 edel = -0.407969D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.305233705337 HA= 262.993104054712 XC= -23.949134209673 LO= -544.883192951130 NL= 17.483864982933 EW= 179.531263546464 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12266 333 1 8 ---- TOTAL ENERGY FOR 12266 -TH ITER= -78.527752809132 edel = -0.889194D-02 : SOLVER = SUBMAT + PKOSUGI KI= 30.290110154236 HA= 262.618690617656 XC= -23.943307260542 LO= -544.492411918133 NL= 17.467902051187 EW= 179.531263546464 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12267 333 1 9 ---- TOTAL ENERGY FOR 12267 -TH ITER= -78.555048437950 edel = -0.272956D-01 : SOLVER = SUBMAT + RMM3 KI= 30.220474801022 HA= 261.236829057394 XC= -23.917009227906 LO= -543.077393186336 NL= 17.450786571413 EW= 179.531263546464 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1261, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines (12267) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.03100 19.50 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02800 17.61 36 2 3 8 m_XC_cal_potential 0.02300 14.47 2 3 4 11 betar_dot_Psi 0.02100 13.21 10 4 5 10 modified_gram_schmidt 0.01500 9.43 2 5 6 16 evolve_WFs_in_subspace 0.01500 9.43 2 6 7 22 m_CD_softpart 0.00700 4.40 1 7 8 12 energy_eigen_values 0.00600 3.77 2 8 9 23 m_CD_hardpart 0.00100 0.63 1 9 Total cputime of ( 12267 )-th iteration 0.15900 / 2658.944 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 12268 333 1 10 ---- TOTAL ENERGY FOR 12268 -TH ITER= -78.576679302763 edel = -0.216309D-01 : SOLVER = SUBMAT + RMM3 KI= 30.150798386743 HA= 259.503749180211 XC= -23.891264287168 LO= -541.287629111089 NL= 17.416402982076 EW= 179.531263546464 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2544, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 12269 333 1 11 ---- TOTAL ENERGY FOR 12269 -TH ITER= -78.599633111044 edel = -0.229538D-01 : SOLVER = SUBMAT + RMM3 KI= 30.100752756869 HA= 257.282047558669 XC= -23.872110573569 LO= -539.022622556195 NL= 17.381036156718 EW= 179.531263546464 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3885, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 12270 333 1 12 ---- TOTAL ENERGY FOR 12270 -TH ITER= -78.601622164357 edel = -0.198905D-02 : SOLVER = SUBMAT + RMM3 KI= 30.078938896681 HA= 255.642211477674 XC= -23.864253760964 LO= -537.367118067770 NL= 17.377335743560 EW= 179.531263546464 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2738, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 12271 333 1 13 ---- TOTAL ENERGY FOR 12271 -TH ITER= -78.603473163911 edel = -0.185100D-02 : SOLVER = SUBMAT + RMM3 KI= 30.092484150999 HA= 256.301837576037 XC= -23.868780785493 LO= -538.056319970283 NL= 17.396042318366 EW= 179.531263546464 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2685, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 12272 333 1 14 ---- TOTAL ENERGY FOR 12272 -TH ITER= -78.603183577068 edel = 0.289587D-03 : SOLVER = SUBMAT + RMM3 KI= 30.087369500559 HA= 256.652476118881 XC= -23.865215171037 LO= -538.403366579163 NL= 17.394289007229 EW= 179.531263546464 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1950, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 12273 333 1 15 ---- TOTAL ENERGY FOR 12273 -TH ITER= -78.604638959408 edel = -0.145538D-02 : SOLVER = SUBMAT + RMM3 KI= 30.070853845395 HA= 256.216221978416 XC= -23.859574436064 LO= -537.950262770297 NL= 17.386858876678 EW= 179.531263546464 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1895, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 12274 333 1 16 ---- TOTAL ENERGY FOR 12274 -TH ITER= -78.605063121404 edel = -0.424162D-03 : SOLVER = SUBMAT + RMM3 KI= 30.055851193019 HA= 255.892761040432 XC= -23.853681915412 LO= -537.607409016555 NL= 17.376152030648 EW= 179.531263546464 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12275 333 1 17 ---- TOTAL ENERGY FOR 12275 -TH ITER= -78.605038399727 edel = 0.247217D-04 : SOLVER = SUBMAT + RMM3 KI= 30.050170345442 HA= 255.944180265121 XC= -23.851934713181 LO= -537.651222919319 NL= 17.372505075747 EW= 179.531263546464 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12276 333 1 18 ---- TOTAL ENERGY FOR 12276 -TH ITER= -78.605156216304 edel = -0.117817D-03 : SOLVER = SUBMAT + RMM3 KI= 30.043934757897 HA= 255.756814322646 XC= -23.849670362006 LO= -537.456948633418 NL= 17.369450152113 EW= 179.531263546464 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12277 333 1 19 ---- TOTAL ENERGY FOR 12277 -TH ITER= -78.605176779524 edel = -0.205632D-04 : SOLVER = SUBMAT + RMM3 KI= 30.045437831584 HA= 255.747115391061 XC= -23.850291253091 LO= -537.449694871955 NL= 17.370992576414 EW= 179.531263546464 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12278 333 1 20 ---- TOTAL ENERGY FOR 12278 -TH ITER= -78.605183687465 edel = -0.690794D-05 : SOLVER = SUBMAT + RMM3 KI= 30.044547673424 HA= 255.684686839124 XC= -23.849887283745 LO= -537.386573170052 NL= 17.370778707321 EW= 179.531263546464 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12279 333 1 21 ---- TOTAL ENERGY FOR 12279 -TH ITER= -78.605185156412 edel = -0.146895D-05 : SOLVER = SUBMAT + RMM3 KI= 30.044098522869 HA= 255.677468503091 XC= -23.849729481808 LO= -537.378825962362 NL= 17.370539715335 EW= 179.531263546464 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12280 333 1 22 ---- TOTAL ENERGY FOR 12280 -TH ITER= -78.605186940523 edel = -0.178411D-05 : SOLVER = SUBMAT + RMM3 KI= 30.044238839304 HA= 255.687129270603 XC= -23.849777855114 LO= -537.388746529708 NL= 17.370705787929 EW= 179.531263546464 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12281 333 1 23 ---- TOTAL ENERGY FOR 12281 -TH ITER= -78.605187627549 edel = -0.687026D-06 : SOLVER = SUBMAT + RMM3 KI= 30.044180126510 HA= 255.689573954045 XC= -23.849755828335 LO= -537.391132330940 NL= 17.370682904706 EW= 179.531263546464 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12282 333 1 24 ---- TOTAL ENERGY FOR 12282 -TH ITER= -78.605188409445 edel = -0.781895D-06 : SOLVER = SUBMAT + RMM3 KI= 30.044211135590 HA= 255.706595861638 XC= -23.849770401671 LO= -537.408190007957 NL= 17.370701456492 EW= 179.531263546464 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12283 333 1 25 ---- TOTAL ENERGY FOR 12283 -TH ITER= -78.605188495479 edel = -0.860348D-07 : SOLVER = SUBMAT + RMM3 KI= 30.044209169613 HA= 255.708448810542 XC= -23.849767662475 LO= -537.410055122768 NL= 17.370712763146 EW= 179.531263546464 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12284 333 1 26 ---- TOTAL ENERGY FOR 12284 -TH ITER= -78.605188572440 edel = -0.769604D-07 : SOLVER = SUBMAT + RMM3 KI= 30.044190582989 HA= 255.706598212364 XC= -23.849757542721 LO= -537.408192042136 NL= 17.370708670600 EW= 179.531263546464 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12285 333 1 27 ---- TOTAL ENERGY FOR 12285 -TH ITER= -78.605188615508 edel = -0.430679D-07 : SOLVER = SUBMAT + RMM3 KI= 30.044180533400 HA= 255.705880071725 XC= -23.849753880970 LO= -537.407464325809 NL= 17.370705439683 EW= 179.531263546464 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12286 333 1 28 ---- TOTAL ENERGY FOR 12286 -TH ITER= -78.605188629055 edel = -0.135475D-07 : SOLVER = SUBMAT + RMM3 KI= 30.044173553099 HA= 255.704488030217 XC= -23.849750598768 LO= -537.406065647728 NL= 17.370702487662 EW= 179.531263546464 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12287 333 1 29 ---- TOTAL ENERGY FOR 12287 -TH ITER= -78.605188642995 edel = -0.139396D-07 : SOLVER = SUBMAT + RMM3 KI= 30.044155576420 HA= 255.703584514733 XC= -23.849743662607 LO= -537.405140685034 NL= 17.370692067030 EW= 179.531263546464 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12288 333 1 30 ---- TOTAL ENERGY FOR 12288 -TH ITER= -78.605188646987 edel = -0.399257D-08 : SOLVER = SUBMAT + RMM3 KI= 30.044155964263 HA= 255.703737684026 XC= -23.849743333480 LO= -537.405292691469 NL= 17.370690183209 EW= 179.531263546464 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12289 333 1 31 ---- TOTAL ENERGY FOR 12289 -TH ITER= -78.605188652760 edel = -0.577269D-08 : SOLVER = SUBMAT + RMM3 KI= 30.044155477563 HA= 255.703924818283 XC= -23.849743064154 LO= -537.405479938646 NL= 17.370690507730 EW= 179.531263546464 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12290 333 1 32 ---- TOTAL ENERGY FOR 12290 -TH ITER= -78.605188650579 edel = 0.218120D-08 : SOLVER = SUBMAT + RMM3 KI= 30.044153263017 HA= 255.703849740464 XC= -23.849741950971 LO= -537.405401969408 NL= 17.370688719856 EW= 179.531263546464 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12291 333 1 33 ---- TOTAL ENERGY FOR 12291 -TH ITER= -78.605188654633 edel = -0.405399D-08 : SOLVER = SUBMAT + RMM3 KI= 30.044152591305 HA= 255.703916135982 XC= -23.849741657128 LO= -537.405467248491 NL= 17.370687977237 EW= 179.531263546464 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12292 333 1 34 ---- TOTAL ENERGY FOR 12292 -TH ITER= -78.605188654996 edel = -0.362732D-09 : SOLVER = SUBMAT + RMM3 KI= 30.044152479441 HA= 255.703899351819 XC= -23.849741433928 LO= -537.405450364939 NL= 17.370687766147 EW= 179.531263546464 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.3627D-09 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 12292 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.291601 5.404053 12.029303 0.000226 0.000000 0.000965 0.000991 !forc 2 11 9.884485 1.801351 32.450501 -0.000226 0.000000 -0.000965 0.000991 !forc 3 2 8.412040 5.404053 10.617817 -0.000020 0.000000 0.000925 0.000925 !forc 4 12 5.764046 1.801351 33.861987 0.000020 0.000000 -0.000925 0.000925 !forc 5 4 10.474142 1.801351 9.120099 -0.000116 0.000000 0.000900 0.000907 !forc 6 14 3.701944 5.404053 35.359705 0.000116 0.000000 -0.000900 0.000907 !forc 7 13 10.367009 5.404053 35.185640 0.000047 0.000000 -0.000767 0.000768 !forc 8 3 3.809077 1.801351 9.294164 -0.000047 0.000000 0.000767 0.000768 !forc 9 5 0.062078 1.801351 6.844988 -0.000087 0.000000 0.000692 0.000698 !forc 10 15 -0.131317 5.404053 37.654961 0.000087 0.000000 -0.000692 0.000698 STRESS TENSOR KI 0.0043564014 -0.0000000000 0.0000098532 -0.0000000000 0.0043692437 -0.0000000000 0.0000098532 -0.0000000000 0.0044296525 STRESS TENSOR G1 -0.0004322507 0.0000000000 -0.0000046228 0.0000000000 -0.0004305162 0.0000000000 -0.0000046228 0.0000000000 -0.0004427031 STRESS TENSOR G2 0.0003063128 -0.0000000000 0.0000030638 -0.0000000000 0.0003062157 -0.0000000000 0.0000030638 -0.0000000000 0.0003126194 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014737244 0.0000000000 0.0000000000 0.0000000000 -0.0014737244 0.0000000000 0.0000000000 0.0000000000 -0.0014737244 STRESS TENSOR XC -0.0015996624 0.0000000000 -0.0000015589 0.0000000000 -0.0015980250 0.0000000000 -0.0000015589 0.0000000000 -0.0016038081 STRESS TENSOR LO -0.1131112677 0.0000000000 0.0010323616 0.0000000000 -0.1150871759 -0.0000000000 0.0010323616 -0.0000000000 0.1085825355 STRESS TENSOR HA 0.0544298874 -0.0000000000 -0.0003303585 -0.0000000000 0.0552553504 0.0000000000 -0.0003303585 0.0000000000 -0.0537032885 STRESS TENSOR NL 0.0053343706 -0.0000000000 -0.0000537793 -0.0000000000 0.0053376031 -0.0000000000 -0.0000537793 -0.0000000000 0.0053020269 STRESS TENSOR EW 0.0505905216 -0.0000000000 -0.0006560316 -0.0000000000 0.0517219730 0.0000000000 -0.0006560316 0.0000000000 -0.0630072220 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000002510 0.0000000000 0.0000004865 0.0000000000 -0.0000010307 0.0000000000 0.0000004865 0.0000000000 -0.0000001037 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000002510 0.0000000000 0.0000004865 0.0000000000 -0.0000010307 0.0000000000 0.0000004865 0.0000000000 -0.0000001037 -------------------------- F_ENF = ./nfefn.data , newly opened !ion cps and pos at the end of this job !ion 1 4.29160058 5.40405312 12.02930330 0.3025783 0.7500000 0.2704587 !ion 2 8.41204015 5.40405312 10.61781666 0.5916734 0.7500000 0.2388707 !ion 3 3.80907745 1.80135104 9.29416370 0.2684071 0.2500000 0.2089794 !ion 4 10.47414237 1.80135104 9.12009901 0.7362665 0.2500000 0.2052796 !ion 5 0.06207758 1.80135104 6.84498804 0.0051054 0.2500000 0.1538224 !ion 6 6.99030000 1.80135104 6.17267527 0.4913836 0.2500000 0.1389344 !ion 7 -0.00021592 5.40405312 4.20116797 0.0004437 0.7500000 0.0944086 !ion 8 7.13488476 5.40405312 3.60094462 0.5012524 0.7500000 0.0811471 !ion 9 3.37128600 5.40405312 1.29121475 0.2368007 0.7500000 0.0291233 !ion 10 10.88420740 5.40405312 1.27959727 0.7641961 0.7500000 0.0291010 !ion 11 9.88448538 1.80135104 32.45050062 0.6974217 0.2500000 0.7295413 !ion 12 5.76404582 1.80135104 33.86198727 0.4083266 0.2500000 0.7611293 !ion 13 10.36700852 5.40405312 35.18564023 0.7315929 0.7500000 0.7910206 !ion 14 3.70194360 5.40405312 35.35970491 0.2637335 0.7500000 0.7947204 !ion 15 -0.13131703 5.40405312 37.65496064 -0.0051054 0.7500000 0.8461776 !ion 16 7.18578597 5.40405312 38.30712866 0.5086164 0.7500000 0.8610656 !ion 17 -0.06902353 1.80135104 40.29878071 -0.0004437 0.2500000 0.9055914 !ion 18 7.04120121 1.80135104 40.87885931 0.4987476 0.2500000 0.9188529 !ion 19 10.80479997 1.80135104 43.18858917 0.7631993 0.2500000 0.9708767 !ion 20 3.29187857 1.80135104 43.20020666 0.2358039 0.2500000 0.9708990 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 0 ** EFermi = 0.06872463 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.013339 0.024206 0.031276 0.078472 0.089896 0.106302 ik = 2 0.037257 0.050170 0.056777 0.106067 0.107349 0.137673 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 11 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 8 m_XC_cal_potential 0.07700 3 1 2 13 m_ES_WF_in_Rspace(1) 0.03100 36 2 3 15 m_ES_Vnonlocal_W 0.03100 8 3 4 11 betar_dot_Psi 0.02100 10 4 5 16 evolve_WFs_in_subspace 0.01600 2 5 6 10 modified_gram_schmidt 0.01500 2 6 7 26 m_Force_term_drv_of_flmt 0.01500 1 7 8 22 m_CD_softpart 0.00700 1 8 9 12 energy_eigen_values 0.00600 2 9 10 25 m_CD_mix_pulay 0.00100 1 10 11 30 m_CD_wd_chgq 0.00100 1 11 <> FFILENAMES = ./file_names.data , newly opened !! mpifiletypes is not read F_POT(1) = ./Si_ggapbe_nc_01.pp !! npartitioned_files = 0 file_existance_nfcntn = T file_existance_contfiles = T file_existance_nfcntn_bin = T file_existance_contfiles = T file_existance_nfzaj = T file_existance_contfiles = T file_existance_nfchgt = T file_existance_contfiles = T --- existance check of continue files --- F_CNTN (= ./continue.data ) existing F_CNTN_BIN (= ./continue_bin.data ) existing F_ZAJ (= ./nfzaj.data ) existing F_CHGT (= ./nfchgt.data ) existing contfiles (= continue files ) existing 3contfiles (= 3continue files ) existing ----------------------------------------- F_INP = ./nfinp.data , newly opened F_DYNM = ./nfdynm.data , already opened F_ENF = ./nfefn.data , already opened !*--- input-file style = NEW !! F_INP = ./nfinp.data !** imag = 0 !** imag, nspin, af = 0 1 0 <> !** ndim_spinor = 1 !** inversion_symmetry = 1 !** symmetry_check_criterion = 0.10000000D-11 !* tag_method is found !** symmetry_method = -1 !** misalignment = 0.1000000015 !** sw_supercell_symmetry = 1 !* tag_tspace is found !** il = 1 <> !** il = primitive !** ngen = 1 <> !** ngen_tl = 0 <> ** ** ** ** ** ** ** * Generators are assumed to be in Cartesian system ** ** ** ** ** ** ** !** unit_cell_type = 0 [bravais] <> !** a,b,c,ca,cb,cc = 14.512000 7.256000 47.243150 0.000000 0.000000 0.000000 <> !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** ucinptype = 1 !** primitive unit cell vectors are given as !** avec = 14.512000 0.000000 0.000000 !** bvec = 0.000000 7.256000 0.000000 !** cvec = 0.000000 0.000000 47.243150 !** univol = 4974.659832722919 <> !** REMARK: sw_divide_subspace is set to OFF !** --- parameters for rmm --- !** rr_Critical_Value = 0.10000000D-14 !** edelta_change_to_rmm = 0.10000000D-02 !** rmm_precal_phase_matm = 0 !** save_memory_mode = 0 !** --- id, sol, till_n, dts, dte, itr, var, prec, cmix, submat --- !** - for_init_str - !** 1 56 2 0.200 0.200 100 0 1 1 1 !** 2 5 -1 0.200 0.200 100 0 1 1 1 !** n_Charge_Mixing_way = 1 !** sw_recomposing = 1 !** spin_density_mixfactor = 1.0000 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update --- !** 1 5 0.400 0.400 100 0 1 3 15 2 *** sw_mix_charge_hardpart is set to default, 0 *** sw_mix_imaginary_ardpart is set to default, 0 !** sw_recomposing = 1 !** metric ratio = -1 !** spin_density_mixfactor = 1.0000 !** --- spin density --- !** force simple mixing to spin density : 0 !** apply preconditioning to spin density : 0 !** apply metric to spin density : 0 !** --- structure_evolution --- !** imdalg = 16 (= BFGS) !** dtio = 100.0000 !** parameters for lattice optimization !** max. stress : 0.000001000000000 !** sw_rebuild_pws : 1 !** sw_uniform : 0 !** sw_optimize_coordinates_once : 0 !** nhistory : 6 !** opt. method : 16 !** External stress is set as follows. !** s11 = 0.00000000 s12 = 0.00000000 s13 = 0.00000000 !** s21 = 0.00000000 s22 = 0.00000000 s23 = 0.00000000 !** s31 = 0.00000000 s32 = 0.00000000 s33 = 0.00000000 !** parameters for charge and wf predictor !** sw_charge_predictor : 1 !** sw_wf_predictor : 1 !** sw_extrapolate_charge : 1 !** rms_threshold : 0.1000000000 bohr !** sw_phonon = 0 !** number of atoms = 20 !** natm2, natm = 20 20 !** natm2, natm = 20 20 <> !** -- tag_constraint is not found -- !** -- << set_element_detail >> -- !** iatomn( 1) = 14.0000 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction = 1.83000 !** ityp = 1 : iatomn,amion,zeta1,alfa,qex,type = 14.0000 51196.4212 0.0000 0.1493 0.0000 Si !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.341380 0.750000 0.247611 4.9541 5.4420 11.6979 1 1 1 Si !** 2 0.632536 0.750000 0.228063 9.1794 5.4420 10.7744 1 1 1 Si !** 3 0.262290 0.250000 0.192368 3.8064 1.8140 9.0881 1 1 1 Si !** 4 0.737630 0.250000 0.192348 10.7045 1.8140 9.0871 1 1 1 Si !** 5 0.000000 0.250000 0.140956 0.0000 1.8140 6.6592 1 1 1 Si !** 6 0.500000 0.250000 0.133136 7.2560 1.8140 6.2898 1 1 1 Si !** 7 0.000000 0.750000 0.084077 0.0000 5.4420 3.9721 1 1 1 Si !** 8 0.500000 0.750000 0.080043 7.2560 5.4420 3.7815 1 1 1 Si !** 9 0.250000 0.750000 0.028026 3.6280 5.4420 1.3240 1 1 1 Si !** 10 0.750000 0.750000 0.028026 10.8840 5.4420 1.3240 1 1 1 Si !** 11 0.658620 0.250000 0.752389 9.5579 1.8140 35.5452 1 1 1 Si !** 12 0.367464 0.250000 0.771937 5.3326 1.8140 36.4687 1 1 1 Si !** 13 0.737710 0.750000 0.807632 10.7056 5.4420 38.1551 1 1 1 Si !** 14 0.262370 0.750000 0.807652 3.8075 5.4420 38.1560 1 1 1 Si !** 15 0.000000 0.750000 0.859044 0.0000 5.4420 40.5840 1 1 1 Si !** 16 0.500000 0.750000 0.866864 7.2560 5.4420 40.9534 1 1 1 Si !** 17 0.000000 0.250000 0.915923 0.0000 1.8140 43.2711 1 1 1 Si !** 18 0.500000 0.250000 0.919957 7.2560 1.8140 43.4616 1 1 1 Si !** 19 0.750000 0.250000 0.971974 10.8840 1.8140 45.9191 1 1 1 Si !** 20 0.250000 0.250000 0.971974 3.6280 1.8140 45.9191 1 1 1 Si !** i = 1 element_name = Si !** addition frequency : -1 !** ia1 - ia2, ityp, ionic_mass !** 1 - 20 1 51196.42120 !** base_reduction_for_GAMMA = 1 (=default value) <> !** base_symmetrization_for_GAMMA = 1 (=default value) <> !** a method of sampling is not defined in the accuracy block <> << Monkhorst-Pack scheme MP index: 2 4 1 kp shift: 0.50000 0.50000 0.50000 il = 1 use_trs = 1 Monkhorst-Pack scheme >> <*** PAW one center integral ***> 1-th element : Si : sphericalharmonicsexpansion : dnr = 1 F_CNTN = ./continue.data , newly opened wd_atom_list from m_Ionic_rd_pos_and_v !** === Atomic coordinates == !** id ( coordinates_in_Intrnal_sys ) ( coordinates_in_Cartsian_system ) weight ityp !** ( rx ry rz ) ( rx ry rz ) imdtyp species !** 1 0.302578 0.750000 0.270459 4.2916 5.4041 12.0293 1 1 1 !** 2 0.591673 0.750000 0.238871 8.4120 5.4041 10.6178 1 1 1 !** 3 0.268407 0.250000 0.208979 3.8091 1.8014 9.2942 1 1 1 !** 4 0.736266 0.250000 0.205280 10.4741 1.8014 9.1201 1 1 1 !** 5 0.005105 0.250000 0.153822 0.0621 1.8014 6.8450 1 1 1 !** 6 0.491384 0.250000 0.138934 6.9903 1.8014 6.1727 1 1 1 !** 7 0.000444 0.750000 0.094409 -0.0002 5.4041 4.2012 1 1 1 !** 8 0.501252 0.750000 0.081147 7.1349 5.4041 3.6009 1 1 1 !** 9 0.236801 0.750000 0.029123 3.3713 5.4041 1.2912 1 1 1 !** 10 0.764196 0.750000 0.029101 10.8842 5.4041 1.2796 1 1 1 !** 11 0.697422 0.250000 0.729541 9.8845 1.8014 32.4505 1 1 1 !** 12 0.408327 0.250000 0.761129 5.7640 1.8014 33.8620 1 1 1 !** 13 0.731593 0.750000 0.791021 10.3670 5.4041 35.1856 1 1 1 !** 14 0.263734 0.750000 0.794720 3.7019 5.4041 35.3597 1 1 1 !** 15 -0.005105 0.750000 0.846178 -0.1313 5.4041 37.6550 1 1 1 !** 16 0.508616 0.750000 0.861066 7.1858 5.4041 38.3071 1 1 1 !** 17 -0.000444 0.250000 0.905591 -0.0690 1.8014 40.2988 1 1 1 !** 18 0.498748 0.250000 0.918853 7.0412 1.8014 40.8789 1 1 1 !** 19 0.763199 0.250000 0.970877 10.8048 1.8014 43.1886 1 1 1 !** 20 0.235804 0.250000 0.970899 3.2919 1.8014 43.2002 1 1 1 !** i = 1 element_name = Si 0.1000000000000000D-09 : edelta_ontheway -0.1000000000000000D+01 : dtim_previous 0 : iconvergence_previous_job 0 : corecharge_cntnbin --- check of file_names --- F_INP = ./nfinp.data F_POT(1) = ./Si_ggapbe_nc_01.pp F_POT(2) = ./pot.02 F_POT(3) = ./pot.03 F_KPOINT = ./kpoint.data F_CHGT = ./nfchgt.data F_CNTN = ./continue.data F_CNTN_BIN = ./continue_bin.data F_ZAJ = ./nfzaj.data F_STOP = ./nfstop.data F_NEB_OUT = ./output_neb F_IMAGE(0) = ./endpoint0.data F_IMAGE(-1) = ./endpoint1.data F_CNTN_BIN = ./continue_bin_paw.data F_CNTN_BIN_PAW = ./continue_bin_paw.data -- lattice optimization -- -- current lattice -- a_vector 14.2453254174 -0.0000000000 -0.0201447498 b_vector -0.0000000000 7.2054041597 -0.0000000000 c_vector -0.0692394496 0.0000000000 44.4999486783 -- stress tensor obtained from iteration_unit_cell 333 -- 0.0000002510 0.0000000000 0.0000004865 0.0000000000 -0.0000010307 0.0000000000 0.0000004865 0.0000000000 -0.0000001037 -- current cps and pos -- 4.2916005834 5.4040531198 12.0293033036 0.3025783455 0.7500000000 0.2704587090 8.4120401519 5.4040531198 10.6178166571 0.5916733513 0.7500000000 0.2388707422 3.8090774470 1.8013510399 9.2941637018 0.2684071406 0.2500000000 0.2089793578 10.4741423686 1.8013510399 9.1200990143 0.7362664949 0.2500000000 0.2052795832 0.0620775815 1.8013510399 6.8449880404 0.0051054055 0.2500000000 0.1538224445 6.9902999978 1.8013510399 6.1726752669 0.4913836318 0.2500000000 0.1389344089 -0.0002159219 5.4040531198 4.2011679703 0.0004437158 0.7500000000 0.0944085787 7.1348847606 5.4040531198 3.6009446176 0.5012523851 0.7500000000 0.0811471098 3.3712859953 5.4040531198 1.2912147550 0.2368006611 0.7500000000 0.0291232930 10.8842073988 5.4040531198 1.2795972713 0.7641961145 0.7500000000 0.0291009731 9.8844853844 1.8013510399 32.4505006249 0.6974216545 0.2500000000 0.7295412910 5.7640458159 1.8013510399 33.8619872714 0.4083266487 0.2500000000 0.7611292578 10.3670085208 5.4040531198 35.1856402266 0.7315928594 0.7500000000 0.7910206422 3.7019435992 5.4040531198 35.3597049142 0.2637335051 0.7500000000 0.7947204168 -0.1313170311 5.4040531198 37.6549606379 -0.0051054055 0.7500000000 0.8461775555 7.1857859700 5.4040531198 38.3071286616 0.5086163682 0.7500000000 0.8610655911 -0.0690235277 1.8013510399 40.2987807080 -0.0004437158 0.2500000000 0.9055914213 7.0412012071 1.8013510399 40.8788593109 0.4987476149 0.2500000000 0.9188528902 10.8047999725 1.8013510399 43.1885891735 0.7631993389 0.2500000000 0.9708767070 3.2918785690 1.8013510399 43.2002066572 0.2358038855 0.2500000000 0.9708990269 -- max. stress : 0.0000010307 -- -- force acting on the unit cell -- a_vector 0.0000035652 0.0000000000 0.0000069321 b_vector -0.0000000000 -0.0000074264 0.0000000000 c_vector 0.0000216308 -0.0000000000 -0.0000046484 -- BFGS force acting on the unit cell -- a_vector 0.0001132971 -0.0000000000 0.0001060873 b_vector -0.0000000000 -0.0000602387 0.0000000000 c_vector 0.0003292988 0.0000000000 -0.0010678824 max: 0.0010678824 -- new lattice -- a_vector 14.2454387144 -0.0000000000 -0.0200386625 b_vector -0.0000000000 7.2053439210 -0.0000000000 c_vector -0.0689101508 0.0000000000 44.4988807959 -- new cps and pos -- 4.2917239264 5.4040079407 12.0290465852 0.3025783455 0.7500000000 0.2704587090 8.4121858466 5.4040079407 10.6176243403 0.5916733513 0.7500000000 0.2388707422 3.8091766734 1.8013359802 9.2939690111 0.2684071406 0.2500000000 0.2089793578 10.4742933837 1.8013359802 9.1199579084 0.7362664949 0.2500000000 0.2052795832 0.0621288134 1.8013359802 6.8448243177 0.0051054055 0.2500000000 0.1538224445 6.9904014210 1.8013359802 6.1725790309 0.4913836318 0.2500000000 0.1389344089 -0.0001847830 5.4040079407 4.2010672001 0.0004437158 0.7500000000 0.0944085787 7.1349682727 5.4040079407 3.6009111385 0.5012523851 0.7500000000 0.0811471098 3.3713224144 5.4040079407 1.2912087763 0.2368006611 0.7500000000 0.0291232930 10.8843035629 5.4040079407 1.2796472664 0.7641961145 0.7500000000 0.0291009731 9.8848046373 1.8013359802 32.4497955482 0.6974216545 0.2500000000 0.7295412910 5.7643427171 1.8013359802 33.8612177931 0.4083266487 0.2500000000 0.7611292578 10.3673518902 5.4040079407 35.1848731224 0.7315928594 0.7500000000 0.7910206422 3.7022351799 5.4040079407 35.3588842250 0.2637335051 0.7500000000 0.7947204168 -0.1310389642 5.4040079407 37.6540564782 -0.0051054055 0.7500000000 0.8461775555 7.1861271426 5.4040079407 38.3062631025 0.5086163682 0.7500000000 0.8610655911 -0.0687253678 1.8013359802 40.2978135958 -0.0004437158 0.2500000000 0.9055914213 7.0415602909 1.8013359802 40.8779309949 0.4987476149 0.2500000000 0.9188528902 10.8052061492 1.8013359802 43.1876333571 0.7631993389 0.2500000000 0.9708767070 3.2922250008 1.8013359802 43.1991948670 0.2358038855 0.2500000000 0.9708990269 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4411 0.0000 0.0002 14.2454 -0.0000 -0.0689 0.0000 0.8720 0.0000 -0.0000 7.2053 0.0000 0.0007 -0.0000 0.1412 -0.0200 -0.0000 44.4989 -- m_CS_alloc_op_tau -- !! nopr, af = 4 0 -- m_CS_alloc_op_tau_tl -- !! ngen_tl = 0 a1= 14.24545 a2= 7.20534 a3= 44.49893 a.u. a = 90.00000 b = 90.16932 g = 90.00000 deg. axis angle 19.67352 deg. System is not hexagonal nor rhombohedral TSPACE Generators: igen,jgen(2,3)= 3(c2y ) 0/ 1 1/ 2 0/ 1 igen,jgen(2,3)=25(ie ) 0/ 1 0/ 1 0/ 1 !! af_t = 0 !! af_t (after m_CtrlP_set_af) = 0 << rltv, altv >> 0.4411 0.0000 0.0002 14.2454 -0.0000 -0.0689 0.0000 0.8720 0.0000 -0.0000 7.2053 0.0000 0.0007 -0.0000 0.1412 -0.0200 -0.0000 44.4989 Atomic coordinates were symmetrized. === Symmetrized Cartesian coordinates and errors=== 1 4.291723926 5.404007941 12.029046585 0.000000000 2 8.412185847 5.404007941 10.617624340 0.000000000 3 3.809176673 1.801335980 9.293969011 0.000000000 4 10.474293384 1.801335980 9.119957908 0.000000000 5 0.062128813 1.801335980 6.844824318 0.000000000 6 6.990401421 1.801335980 6.172579031 0.000000000 7 -0.000184783 5.404007941 4.201067200 0.000000000 8 7.134968273 5.404007941 3.600911139 0.000000000 9 3.371322414 5.404007941 1.291208776 0.000000000 10 10.884303563 5.404007941 1.279647266 0.000000000 11 9.884804637 1.801335980 32.449795548 0.000000000 12 5.764342717 1.801335980 33.861217793 0.000000000 13 10.367351890 5.404007941 35.184873122 0.000000000 14 3.702235180 5.404007941 35.358884225 0.000000000 15 -0.131038964 5.404007941 37.654056478 0.000000000 16 7.186127143 5.404007941 38.306263103 0.000000000 17 -0.068725368 1.801335980 40.297813596 0.000000000 18 7.041560291 1.801335980 40.877930995 0.000000000 19 10.805206149 1.801335980 43.187633357 0.000000000 20 3.292225001 1.801335980 43.199194867 0.000000000 === Symmetrized internal coordinates === 1 0.302578345 0.750000000 0.270458709 2 0.591673351 0.750000000 0.238870742 3 0.268407141 0.250000000 0.208979358 4 0.736266495 0.250000000 0.205279583 5 0.005105406 0.250000000 0.153822445 6 0.491383632 0.250000000 0.138934409 7 0.000443716 0.750000000 0.094408579 8 0.501252385 0.750000000 0.081147110 9 0.236800661 0.750000000 0.029123293 10 0.764196115 0.750000000 0.029100973 11 0.697421655 0.250000000 0.729541291 12 0.408326649 0.250000000 0.761129258 13 0.731592859 0.750000000 0.791020642 14 0.263733505 0.750000000 0.794720417 15 -0.005105406 0.750000000 0.846177555 16 0.508616368 0.750000000 0.861065591 17 -0.000443716 0.250000000 0.905591421 18 0.498747615 0.250000000 0.918852890 19 0.763199339 0.250000000 0.970876707 20 0.235803885 0.250000000 0.970899027 === Lattice parameters === a ,b ,c = 14.24545281 7.20534392 44.49893415 Bohr alpha,beta,gamma = 90.00000000 90.16932345 90.00000000 degree Bravais lattice: mP Crystallographic point group: C2h 2/m Space group: P2_1/c -- allocation of napt -- !! natm = 20 nopr+af = 4 --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau) !! nopr+af = 4 #symmetry op. = 1 e 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 #symmetry op. = 2 c2y -1.0000 -0.0000 -0.0000 -0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 3.6027 0.0000 1.0000 0.0000 0.5000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 3 ie -1.0000 -0.0000 -0.0000 0.0000 -1.0000 -0.0000 -0.0000 0.0000 -0.0000 -1.0000 0.0000 0.0000 -0.0000 -1.0000 -0.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -1.0000 0.0000 #symmetry op. = 4 ic2y 1.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 3.6027 -0.0000 -1.0000 -0.0000 0.5000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -- OK symmetry check of atomic coordinates kimg = 1 (m_CtrlP_set_kimg) ! Size of rhombohedrons which contain spheres of G_vectors being smaller than gmax and gmaxp KNX ,KNY ,KNZ = 19 10 57 KNXP,KNYP,KNZP = 19 10 57 knxp_reduced, knyp_reduced, knzp_reduced = 19 10 57 --- fft_box_size <> --- WF 40 20 120 CD 40 20 120 !pwBS kg0, kg, kgp = 4957 39465 39465 !pwBS kgp_reduced = 39465 !pwBS kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp)) !kg = 39465 !kgp = 39465 !kgp_reduced = 39465 !|| ista_kngp, iend_kngp = 1, 1974, mp_kngp = 1974, kngp = 39465 << m_Parallel_init_mpi_kngp >> !pwbs ngshell = 768 n_rGpv = 19 10 57 mmdim = 38 20 114 !pwBS: g_list size = 38 20 114 !pwBS: (ngpt_l)s are all decided by using g_list !|| ggacmp_parallel = 0 ---- (WF)FFT size ---- (nfft, fft_box_size_WF) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD)FFT size ---- (nfftps, fft_box_size_CD) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 FFT box real dimension = 40 20 120 ---- (CD_c)FFT size ---- (nfftp, fft_box_size_CD_c) FFT total elements(including work area) = 100800 FFT box adjustable dimension = 42 20 120 !(init_fft_coef_WF) nl, nm, nn = 40 20 120 !(init_fft_coef_WF) plan_WF(1:2) = 268899200 273214912 !(CDFFT_setup) nl, nm, nn = 40 20 120 !(CDFFT_setup) plan_CD(1:2) = 273215104 282583680 !kp kv3 = 2 nspin = 1 ndim_spinor = 1 Special k-points generation starts. number of k-points in MP mesh = 8 number of k-points in full BZ = 8 Special k-points generation ends. === k-points generated or read === ik CARTS BUCS QITG 1 -0.1102 -0.3270 0.0704 -0.2500 -0.3750 0.5000 0.5000 2 -0.1102 -0.1090 0.0704 -0.2500 -0.1250 0.5000 0.5000 <<< m_pwBS_for_each_WF >>> !# ** kg1_ext, kg1, nbmx (=matrix size) = 4960 4960 6129 !# JJT(=sum(iba)) = 9877 MEAN GRV = 3.99953725 !# pwbs kg_gamma = 0 ! iba( 1) = 4917, nbase( 4917, 1) = 6129 ! iba( 2) = 4960, nbase( 4960, 2) = 5595 !|| ista_e, iend_e = 1, 3, mp_e = 3, neg = 48, kv3 = 2 << m_Parallel_init_mpi_elec >> !|| ista_snl, iend_snl = 1, 2 << m_Parallel_init_mpi_snl >> !|| ista_kgpm, iend_kgpm = 1, 1974, mp_kgpm = 1974, kgpm = 39465 << m_Parallel_init_mpi_mix>> !|| ista_atm, iend_atm = 1, 1, mp_atm = 1, natm = 20 << m_Parallel_init_mpi_atm >> !|| ista_atm2, iend_atm2 = 1, 1, mp_atm2 = 1, natm2 = 20 << m_Parallel_init_mpi_atm2 >> !|| nfftp, nfftph = 100800 50400 <> !|| ista_fftph, iend_fftph = 1 2520 <> !|| nfftp = 100800 <> !|| ik = 1 iba( 1) = 4917 <> !|| ik = 2 iba( 2) = 4960 <> !PP ggapbe : NAME !PP read_ps_xctype: ps_xctype = ggapbe !PP 2.160000 0.860000 1.605400 -0.605400 : ALP,CC !PP 1501 96.000000 60.000000 : nmesh, xh, rmax !PP it = 1 <> !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 = -0.28716403D+02 !PP alp1, alp2, acoef = 2.16000000 0.86000000 1.60540000 !PP s = -0.077277307029 !PP etot1 = -0.002090408161 !PP TOTAL ENERGY CORRECTION FROM PS = -0.2090408161D-02 alf = 2.166667 aamin = 13.000000 ! kg = 39465 newldg = 13127 Ewald sum = 0.179524539813D+03 TOTCH (total charge) = 0.800000000000D+02 !PP modnrm = 0 (SKIP) TOTCH (total charge) = 0.800000000000D+02 Charge density initialization: Gauss distrib func n_sub_names = 30 num_subroutines_statistics = 15 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 5 m_NLP_betar_dot_PWs_diff 0.83500 1 1 2 8 m_XC_cal_potential 0.08900 4 2 3 13 m_ES_WF_in_Rspace(1) 0.03500 42 3 4 15 m_ES_Vnonlocal_W 0.03100 8 4 5 11 betar_dot_Psi 0.02600 12 5 6 10 modified_gram_schmidt 0.01800 4 6 7 2 m_PP_vanderbilt_type 0.01800 2 7 8 16 evolve_WFs_in_subspace 0.01600 2 8 9 26 m_Force_term_drv_of_flmt 0.01500 1 9 10 4 m_PP_local_part 0.01400 1 10 11 12 energy_eigen_values 0.01100 4 11 12 22 m_CD_softpart 0.00700 1 12 13 25 m_CD_mix_pulay 0.00100 1 13 14 14 m_ES_sort_eigen_values 0.00100 1 14 15 30 m_CD_wd_chgq 0.00100 1 15 <> ---- iteration(total, unitcell, ionic, elelctronic) = 12293 334 1 1 ---- TOTAL ENERGY FOR 12293 -TH ITER= -50.153373870259 edel = 0.284518D+02 : SOLVER = SUBMAT + PKOSUGI KI= 51.024278360668 HA= 198.830489073802 XC= -22.035184330119 LO= -475.170415092174 NL= 17.672918304299 EW= 179.524539813266 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 722, (node 0) = 0 << CPU Time Consumption -- TOP 10 Subroutines (12293) >> no id subroutine name time(sec) r(%) count no(2) 1 21 evolve_WFs_in_subspace 0.05800 22.48 6 1 2 17 decide_correction_vector 0.05400 20.93 6 2 3 13 m_ES_WF_in_Rspace(1) 0.04400 17.05 54 3 4 15 m_ES_Vnonlocal_W 0.04200 16.28 8 4 5 20 prepare_Hloc_phi 0.03800 14.73 6 5 6 11 betar_dot_Psi 0.03000 11.63 10 6 7 8 m_XC_cal_potential 0.02300 8.91 2 7 8 16 evolve_WFs_in_subspace 0.01400 5.43 2 8 9 22 m_CD_softpart 0.00800 3.10 1 9 10 19 m_ES_orthogonal_phi_to_WFs 0.00600 2.33 6 10 Total cputime of ( 12293 )-th iteration 0.25800 / 2664.231 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 12294 334 1 2 ---- TOTAL ENERGY FOR 12294 -TH ITER= -76.068601515932 edel = -0.259152D+02 : SOLVER = SUBMAT + PKOSUGI KI= 32.771847259012 HA= 273.701177067097 XC= -24.266997973631 LO= -558.571676553899 NL= 20.772537616235 EW= 179.524539813266 PC= 0.000000000000 EN= -0.000028744011 PHYSICALLY CORRECT ENERGY = -76.068587143926 ### Warning(4202): Number of <> = 1, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 12295 334 1 3 ---- TOTAL ENERGY FOR 12295 -TH ITER= -77.763673176994 edel = -0.169507D+01 : SOLVER = SUBMAT + PKOSUGI KI= 31.651803922050 HA= 272.691718315380 XC= -24.374470551162 LO= -556.851583881351 NL= 19.594319204824 EW= 179.524539813266 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12296 334 1 4 ---- TOTAL ENERGY FOR 12296 -TH ITER= -78.200061667676 edel = -0.436388D+00 : SOLVER = SUBMAT + PKOSUGI KI= 31.190699078583 HA= 269.477728889697 XC= -24.265468755848 LO= -552.996560506682 NL= 18.868999813308 EW= 179.524539813266 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12297 334 1 5 ---- TOTAL ENERGY FOR 12297 -TH ITER= -78.444878902867 edel = -0.244817D+00 : SOLVER = SUBMAT + PKOSUGI KI= 30.336659119615 HA= 265.307968533934 XC= -23.962480987017 LO= -547.288934745078 NL= 17.637369362413 EW= 179.524539813266 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12298 334 1 6 ---- TOTAL ENERGY FOR 12298 -TH ITER= -78.478138037901 edel = -0.332591D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.325422849646 HA= 264.469250790158 XC= -23.956639566999 LO= -546.431852884007 NL= 17.591140960035 EW= 179.524539813266 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12299 334 1 7 ---- TOTAL ENERGY FOR 12299 -TH ITER= -78.518450786886 edel = -0.403127D-01 : SOLVER = SUBMAT + PKOSUGI KI= 30.305673930248 HA= 263.002316549122 XC= -23.949295128649 LO= -544.885453977704 NL= 17.483768026831 EW= 179.524539813266 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12300 334 1 8 ---- TOTAL ENERGY FOR 12300 -TH ITER= -78.527853992344 edel = -0.940321D-02 : SOLVER = SUBMAT + PKOSUGI KI= 30.288668090419 HA= 262.607404534201 XC= -23.942810006617 LO= -544.471723253947 NL= 17.466066830334 EW= 179.524539813266 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12301 334 1 9 ---- TOTAL ENERGY FOR 12301 -TH ITER= -78.559904935225 edel = -0.320509D-01 : SOLVER = SUBMAT + RMM3 KI= 30.211368078402 HA= 260.937008974223 XC= -23.913699234941 LO= -542.764994761889 NL= 17.445872195715 EW= 179.524539813266 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1345, (node 0) = 0 << CPU Time Consumption -- TOP 9 Subroutines (12301) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.64 8 1 2 13 m_ES_WF_in_Rspace(1) 0.02900 18.59 36 2 3 11 betar_dot_Psi 0.02900 18.59 10 3 4 8 m_XC_cal_potential 0.02400 15.38 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.33 2 5 6 22 m_CD_softpart 0.00700 4.49 1 6 7 12 energy_eigen_values 0.00600 3.85 2 7 8 10 modified_gram_schmidt 0.00200 1.28 2 8 9 23 m_CD_hardpart 0.00100 0.64 1 9 Total cputime of ( 12301 )-th iteration 0.15600 / 2666.206 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 12302 334 1 10 ---- TOTAL ENERGY FOR 12302 -TH ITER= -78.580067602758 edel = -0.201627D-01 : SOLVER = SUBMAT + RMM3 KI= 30.147260696314 HA= 259.238678312377 XC= -23.890182855590 LO= -541.015049476695 NL= 17.414685907572 EW= 179.524539813266 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1906, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 12303 334 1 11 ---- TOTAL ENERGY FOR 12303 -TH ITER= -78.598196654567 edel = -0.181291D-01 : SOLVER = SUBMAT + RMM3 KI= 30.110043438947 HA= 257.607717973055 XC= -23.875808028366 LO= -539.351581305962 NL= 17.386891454493 EW= 179.524539813266 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 3759, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 12304 334 1 12 ---- TOTAL ENERGY FOR 12304 -TH ITER= -78.601206462426 edel = -0.300981D-02 : SOLVER = SUBMAT + RMM3 KI= 30.087771025678 HA= 256.028814118763 XC= -23.867369072217 LO= -537.755403061538 NL= 17.380440713623 EW= 179.524539813266 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2812, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 12305 334 1 13 ---- TOTAL ENERGY FOR 12305 -TH ITER= -78.603597309964 edel = -0.239085D-02 : SOLVER = SUBMAT + RMM3 KI= 30.093219078631 HA= 256.377269296597 XC= -23.868689251804 LO= -538.127773129387 NL= 17.397836882734 EW= 179.524539813266 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2895, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 12306 334 1 14 ---- TOTAL ENERGY FOR 12306 -TH ITER= -78.604009787818 edel = -0.412478D-03 : SOLVER = SUBMAT + RMM3 KI= 30.080116307212 HA= 256.311731995219 XC= -23.862288950431 LO= -538.050192082980 NL= 17.392083129896 EW= 179.524539813266 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 2040, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 12307 334 1 15 ---- TOTAL ENERGY FOR 12307 -TH ITER= -78.604969386587 edel = -0.959599D-03 : SOLVER = SUBMAT + RMM3 KI= 30.066068618991 HA= 255.881165738901 XC= -23.857692667107 LO= -537.603548268816 NL= 17.384497378179 EW= 179.524539813266 PC= 0.000000000000 EN= 0.000000000000 ### Warning(4202): Number of <> = 1599, (node 0) = 0 ---- iteration(total, unitcell, ionic, elelctronic) = 12308 334 1 16 ---- TOTAL ENERGY FOR 12308 -TH ITER= -78.605079712274 edel = -0.110326D-03 : SOLVER = SUBMAT + RMM3 KI= 30.052702661712 HA= 255.700860589314 XC= -23.852590853975 LO= -537.404262891135 NL= 17.373670968545 EW= 179.524539813266 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12309 334 1 17 ---- TOTAL ENERGY FOR 12309 -TH ITER= -78.605126910938 edel = -0.471987D-04 : SOLVER = SUBMAT + RMM3 KI= 30.049510097382 HA= 255.832963850055 XC= -23.851762369790 LO= -537.532562143736 NL= 17.372183841886 EW= 179.524539813266 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12310 334 1 18 ---- TOTAL ENERGY FOR 12310 -TH ITER= -78.605165341302 edel = -0.384304D-04 : SOLVER = SUBMAT + RMM3 KI= 30.044503210827 HA= 255.754299532897 XC= -23.849928374851 LO= -537.448149886257 NL= 17.369570362816 EW= 179.524539813266 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12311 334 1 19 ---- TOTAL ENERGY FOR 12311 -TH ITER= -78.605175043514 edel = -0.970221D-05 : SOLVER = SUBMAT + RMM3 KI= 30.045194374851 HA= 255.749992742908 XC= -23.850226238433 LO= -537.445316374849 NL= 17.370640638743 EW= 179.524539813266 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 9 Subroutines (12311) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 24.54 8 1 2 11 betar_dot_Psi 0.02800 17.18 10 2 3 13 m_ES_WF_in_Rspace(1) 0.02500 15.34 36 3 4 8 m_XC_cal_potential 0.02400 14.72 2 4 5 16 evolve_WFs_in_subspace 0.01300 7.98 2 5 6 10 modified_gram_schmidt 0.00900 5.52 2 6 7 22 m_CD_softpart 0.00700 4.29 1 7 8 12 energy_eigen_values 0.00400 2.45 2 8 9 25 m_CD_mix_pulay 0.00200 1.23 1 9 Total cputime of ( 12311 )-th iteration 0.16300 / 2667.786 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 12312 334 1 20 ---- TOTAL ENERGY FOR 12312 -TH ITER= -78.605185690619 edel = -0.106471D-04 : SOLVER = SUBMAT + RMM3 KI= 30.044928214056 HA= 255.698097760354 XC= -23.850045246868 LO= -537.393736923040 NL= 17.371030691613 EW= 179.524539813266 PC= 0.000000000000 EN= 0.000000000000 << CPU Time Consumption -- TOP 10 Subroutines (12312) >> no id subroutine name time(sec) r(%) count no(2) 1 15 m_ES_Vnonlocal_W 0.04000 25.32 8 1 2 13 m_ES_WF_in_Rspace(1) 0.03000 18.99 36 2 3 11 betar_dot_Psi 0.02700 17.09 10 3 4 8 m_XC_cal_potential 0.02400 15.19 2 4 5 16 evolve_WFs_in_subspace 0.01300 8.23 2 5 6 22 m_CD_softpart 0.00700 4.43 1 6 7 12 energy_eigen_values 0.00600 3.80 2 7 8 10 modified_gram_schmidt 0.00300 1.90 2 8 9 25 m_CD_mix_pulay 0.00200 1.27 1 9 10 23 m_CD_hardpart 0.00100 0.63 1 10 Total cputime of ( 12312 )-th iteration 0.15800 / 2667.944 (sec.) ---- iteration(total, unitcell, ionic, elelctronic) = 12313 334 1 21 ---- TOTAL ENERGY FOR 12313 -TH ITER= -78.605186928380 edel = -0.123776D-05 : SOLVER = SUBMAT + RMM3 KI= 30.044287398642 HA= 255.686717057996 XC= -23.849806576155 LO= -537.381501858291 NL= 17.370577236162 EW= 179.524539813266 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12314 334 1 22 ---- TOTAL ENERGY FOR 12314 -TH ITER= -78.605187838708 edel = -0.910328D-06 : SOLVER = SUBMAT + RMM3 KI= 30.044591433618 HA= 255.693055001992 XC= -23.849923283781 LO= -537.388263107665 NL= 17.370812303862 EW= 179.524539813266 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12315 334 1 23 ---- TOTAL ENERGY FOR 12315 -TH ITER= -78.605188157873 edel = -0.319165D-06 : SOLVER = SUBMAT + RMM3 KI= 30.044601806231 HA= 255.690584619398 XC= -23.849918749974 LO= -537.385820844837 NL= 17.370825198044 EW= 179.524539813266 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12316 334 1 24 ---- TOTAL ENERGY FOR 12316 -TH ITER= -78.605188484175 edel = -0.326302D-06 : SOLVER = SUBMAT + RMM3 KI= 30.044571435391 HA= 255.697445767779 XC= -23.849911962819 LO= -537.392606133788 NL= 17.370772595997 EW= 179.524539813266 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12317 334 1 25 ---- TOTAL ENERGY FOR 12317 -TH ITER= -78.605188614517 edel = -0.130342D-06 : SOLVER = SUBMAT + RMM3 KI= 30.044524468352 HA= 255.698686171774 XC= -23.849893989140 LO= -537.393803763723 NL= 17.370758684955 EW= 179.524539813266 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12318 334 1 26 ---- TOTAL ENERGY FOR 12318 -TH ITER= -78.605188682319 edel = -0.678021D-07 : SOLVER = SUBMAT + RMM3 KI= 30.044508180773 HA= 255.698917090213 XC= -23.849885679509 LO= -537.394038781309 NL= 17.370770694248 EW= 179.524539813266 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12319 334 1 27 ---- TOTAL ENERGY FOR 12319 -TH ITER= -78.605188710006 edel = -0.276865D-07 : SOLVER = SUBMAT + RMM3 KI= 30.044467483237 HA= 255.698596986771 XC= -23.849869328544 LO= -537.393677699382 NL= 17.370754034646 EW= 179.524539813266 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12320 334 1 28 ---- TOTAL ENERGY FOR 12320 -TH ITER= -78.605188725225 edel = -0.152190D-07 : SOLVER = SUBMAT + RMM3 KI= 30.044466203136 HA= 255.697723803173 XC= -23.849868621028 LO= -537.392797182795 NL= 17.370747259024 EW= 179.524539813266 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12321 334 1 29 ---- TOTAL ENERGY FOR 12321 -TH ITER= -78.605188738196 edel = -0.129710D-07 : SOLVER = SUBMAT + RMM3 KI= 30.044451506867 HA= 255.697325762528 XC= -23.849862932331 LO= -537.392382062543 NL= 17.370739174018 EW= 179.524539813266 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12322 334 1 30 ---- TOTAL ENERGY FOR 12322 -TH ITER= -78.605188735296 edel = 0.290021D-08 : SOLVER = SUBMAT + RMM3 KI= 30.044457429665 HA= 255.697253432105 XC= -23.849864937510 LO= -537.392321945729 NL= 17.370747472908 EW= 179.524539813266 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12323 334 1 31 ---- TOTAL ENERGY FOR 12323 -TH ITER= -78.605188746975 edel = -0.116792D-07 : SOLVER = SUBMAT + RMM3 KI= 30.044454589555 HA= 255.697288846073 XC= -23.849863663676 LO= -537.392355223766 NL= 17.370746891573 EW= 179.524539813266 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12324 334 1 32 ---- TOTAL ENERGY FOR 12324 -TH ITER= -78.605188741240 edel = 0.573525D-08 : SOLVER = SUBMAT + RMM3 KI= 30.044459482796 HA= 255.697517673209 XC= -23.849865303068 LO= -537.392589694324 NL= 17.370749286882 EW= 179.524539813266 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12325 334 1 33 ---- TOTAL ENERGY FOR 12325 -TH ITER= -78.605188748592 edel = -0.735236D-08 : SOLVER = SUBMAT + RMM3 KI= 30.044455128136 HA= 255.697422161427 XC= -23.849863498234 LO= -537.392488457293 NL= 17.370746104107 EW= 179.524539813266 PC= 0.000000000000 EN= 0.000000000000 ---- iteration(total, unitcell, ionic, elelctronic) = 12326 334 1 34 ---- TOTAL ENERGY FOR 12326 -TH ITER= -78.605188748869 edel = -0.276842D-09 : SOLVER = SUBMAT + RMM3 KI= 30.044454116167 HA= 255.697366084010 XC= -23.849863019511 LO= -537.392431101707 NL= 17.370745358907 EW= 179.524539813266 PC= 0.000000000000 EN= 0.000000000000 edeltb = -0.2768D-09 edelta = 0.1000D-09 ntcnvg = 1 F_DYNM = ./nfdynm.data , newly opened !forc cps and forc at (iter_ion, iter_total = 1 12326 ) !forc *** 10 largest-force atoms *** !forc no iatm cps(1) cps(2) cps(3) forc_l(1) forc_l(2) forc_l(3) abs(forc_l) !forc 1 1 4.291724 5.404008 12.029047 0.000226 0.000000 0.000970 0.000996 !forc 2 11 9.884805 1.801336 32.449796 -0.000226 0.000000 -0.000970 0.000996 !forc 3 2 8.412186 5.404008 10.617624 -0.000023 0.000000 0.000928 0.000929 !forc 4 12 5.764343 1.801336 33.861218 0.000023 0.000000 -0.000928 0.000929 !forc 5 4 10.474293 1.801336 9.119958 -0.000115 0.000000 0.000901 0.000908 !forc 6 14 3.702235 5.404008 35.358884 0.000115 0.000000 -0.000901 0.000908 !forc 7 13 10.367352 5.404008 35.184873 0.000052 0.000000 -0.000767 0.000769 !forc 8 3 3.809177 1.801336 9.293969 -0.000052 0.000000 0.000767 0.000769 !forc 9 5 0.062129 1.801336 6.844824 -0.000084 0.000000 0.000697 0.000702 !forc 10 15 -0.131039 5.404008 37.654056 0.000084 0.000000 -0.000697 0.000702 STRESS TENSOR KI 0.0043565164 -0.0000000000 0.0000098418 -0.0000000000 0.0043693965 -0.0000000000 0.0000098418 -0.0000000000 0.0044298376 STRESS TENSOR G1 -0.0004322596 0.0000000000 -0.0000046226 0.0000000000 -0.0004305242 0.0000000000 -0.0000046226 0.0000000000 -0.0004427146 STRESS TENSOR G2 0.0003063193 -0.0000000000 0.0000030638 -0.0000000000 0.0003062215 -0.0000000000 0.0000030638 -0.0000000000 0.0003126277 STRESS TENSOR PC 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR X2 -0.0014737691 0.0000000000 -0.0000000000 0.0000000000 -0.0014737691 0.0000000000 -0.0000000000 0.0000000000 -0.0014737691 STRESS TENSOR XC -0.0015997093 0.0000000000 -0.0000015588 0.0000000000 -0.0015980717 0.0000000000 -0.0000015588 0.0000000000 -0.0016038560 STRESS TENSOR LO -0.1131111370 0.0000000000 0.0010307930 0.0000000000 -0.1150873884 0.0000000000 0.0010307930 0.0000000000 0.1085825527 STRESS TENSOR HA 0.0544297565 -0.0000000000 -0.0003295669 -0.0000000000 0.0552553107 -0.0000000000 -0.0003295669 -0.0000000000 -0.0537032094 STRESS TENSOR NL 0.0053345208 -0.0000000000 -0.0000537943 -0.0000000000 0.0053377841 -0.0000000000 -0.0000537943 -0.0000000000 0.0053021822 STRESS TENSOR EW 0.0505903017 -0.0000000000 -0.0006552523 -0.0000000000 0.0517219981 -0.0000000000 -0.0006552523 -0.0000000000 -0.0630075409 STRESS TENSOR OR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 STRESS TENSOR 0.0000002490 0.0000000000 0.0000004625 0.0000000000 -0.0000009707 0.0000000000 0.0000004625 0.0000000000 -0.0000000337 -------------------------- External STRESS TENSOR 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Total STRESS TENSOR 0.0000002490 0.0000000000 0.0000004625 0.0000000000 -0.0000009707 0.0000000000 0.0000004625 0.0000000000 -0.0000000337 -------------------------- F_ENF = ./nfefn.data , newly opened << CPU Time Consumption -- TOP 10 Subroutines (12326) >> no id subroutine name time(sec) r(%) count no(2) 1 8 m_XC_cal_potential 0.07800 29.55 3 1 2 15 m_ES_Vnonlocal_W 0.03900 14.77 8 2 3 11 betar_dot_Psi 0.02800 10.61 10 3 4 13 m_ES_WF_in_Rspace(1) 0.02400 9.09 36 4 5 26 m_Force_term_drv_of_flmt 0.01500 5.68 1 5 6 16 evolve_WFs_in_subspace 0.01300 4.92 2 6 7 22 m_CD_softpart 0.00700 2.65 1 7 8 12 energy_eigen_values 0.00400 1.52 2 8 9 10 modified_gram_schmidt 0.00400 1.52 2 9 10 25 m_CD_mix_pulay 0.00200 0.76 1 10 Total cputime of ( 12326 )-th iteration 0.26400 / 2670.258 (sec.) ! totch = 80.00000000 ! totch, efermi = 80.00000000 0.0682398604 <> n_sub_names = 30 num_subroutines_statistics = 0 <> !ion cps and pos at the end of this job !ion 1 4.29172393 5.40400794 12.02904659 0.3025783 0.7500000 0.2704587 !ion 2 8.41218585 5.40400794 10.61762434 0.5916734 0.7500000 0.2388707 !ion 3 3.80917667 1.80133598 9.29396901 0.2684071 0.2500000 0.2089794 !ion 4 10.47429338 1.80133598 9.11995791 0.7362665 0.2500000 0.2052796 !ion 5 0.06212881 1.80133598 6.84482432 0.0051054 0.2500000 0.1538224 !ion 6 6.99040142 1.80133598 6.17257903 0.4913836 0.2500000 0.1389344 !ion 7 -0.00018478 5.40400794 4.20106720 0.0004437 0.7500000 0.0944086 !ion 8 7.13496827 5.40400794 3.60091114 0.5012524 0.7500000 0.0811471 !ion 9 3.37132241 5.40400794 1.29120878 0.2368007 0.7500000 0.0291233 !ion 10 10.88430356 5.40400794 1.27964727 0.7641961 0.7500000 0.0291010 !ion 11 9.88480464 1.80133598 32.44979555 0.6974217 0.2500000 0.7295413 !ion 12 5.76434272 1.80133598 33.86121779 0.4083266 0.2500000 0.7611293 !ion 13 10.36735189 5.40400794 35.18487312 0.7315929 0.7500000 0.7910206 !ion 14 3.70223518 5.40400794 35.35888422 0.2637335 0.7500000 0.7947204 !ion 15 -0.13103896 5.40400794 37.65405648 -0.0051054 0.7500000 0.8461776 !ion 16 7.18612714 5.40400794 38.30626310 0.5086164 0.7500000 0.8610656 !ion 17 -0.06872537 1.80133598 40.29781360 -0.0004437 0.2500000 0.9055914 !ion 18 7.04156029 1.80133598 40.87793099 0.4987476 0.2500000 0.9188529 !ion 19 10.80520615 1.80133598 43.18763336 0.7631993 0.2500000 0.9708767 !ion 20 3.29222500 1.80133598 43.19919487 0.2358039 0.2500000 0.9708990 hconst_min,lzero_max = 40 41 **** Eigen Values and Occupations **** ** iteration_ionic = 1, iteration_electronic = 34 ** EFermi = 0.06823986 ====== Energy Eigen Values in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 0.013342 0.024214 0.031284 0.078477 0.089901 0.106309 ik = 2 0.037263 0.050179 0.056785 0.106074 0.107355 0.137672 ====== Occupations in the vicinity of the Fermi energy level (Range= 38 : 43) ===== ik = 1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 ik = 2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 F_ENERG = ./nfenergy.data , newly opened F_CNTN_BIN = ./continue_bin.data , newly opened F_ZAJ = ./nfzaj.data , newly opened F_CHGT = ./nfchgt.data , newly opened !D Writing zaj F_FERMI = ./nfefermi.data , newly opened <> n_sub_names = 30 num_subroutines_statistics = 1 << cpu time statistics >> no id subroutine name time(sec) count no(2) 1 30 m_CD_wd_chgq 0.00100 1 1 <> closed filenumber = 52 closed filenumber = 53 closed filenumber = 55 closed filenumber = 42 closed filenumber = 43 closed filenumber = 44 closed filenumber = 75